diff options
| author | Navan Chauhan <navanchauhan@gmail.com> | 2021-03-14 16:11:49 +0530 |
|---|---|---|
| committer | Navan Chauhan <navanchauhan@gmail.com> | 2021-03-14 16:11:49 +0530 |
| commit | 1c5d59d20aa024ef32fa976cf6a788b7f7d1a415 (patch) | |
| tree | 652b00cc4bafba4928c628c052d1db5b58b637ce /assets | |
| parent | e0637cf72e9f3c45e2bed3ac5bb39810fb26822c (diff) | |
added option to download pdbqt
Diffstat (limited to 'assets')
| -rw-r--r-- | assets/src/js/main.js | 77 | ||||
| -rw-r--r-- | assets/src/js/openbabel.data | 99721 | ||||
| -rw-r--r-- | assets/src/template/analyse.html | 53 | ||||
| -rw-r--r-- | assets/src/template/footer.html | 6 |
4 files changed, 99818 insertions, 39 deletions
diff --git a/assets/src/js/main.js b/assets/src/js/main.js index 31dbf7b..262e64c 100644 --- a/assets/src/js/main.js +++ b/assets/src/js/main.js @@ -1,23 +1,35 @@ // import Popper -//= ../../../node_modules/popper.js/dist/umd/popper.js +// ../../../node_modules/popper.js/dist/umd/popper.js // import required js-files Bootstrap 5 -//= ../../../node_modules/bootstrap/js/dist/alert.js -//= ../../../node_modules/bootstrap/js/dist/button.js -//= ../../../node_modules/bootstrap/js/dist/carousel.js -//= ../../../node_modules/bootstrap/js/dist/collapse.js -//= ../../../node_modules/bootstrap/js/dist/dropdown.js -//= ../../../node_modules/bootstrap/js/dist/modal.js -//= ../../../node_modules/bootstrap/js/dist/popover.js -//= ../../../node_modules/bootstrap/js/dist/scrollspy.js -//= ../../../node_modules/bootstrap/js/dist/tab.js -//= ../../../node_modules/bootstrap/js/dist/toast.js -//= ../../../node_modules/bootstrap/js/dist/tooltip.js +// ../../../node_modules/bootstrap/js/dist/alert.js +// ../../../node_modules/bootstrap/js/dist/button.js +// ../../../node_modules/bootstrap/js/dist/carousel.js +// ../../../node_modules/bootstrap/js/dist/collapse.js +// ../../../node_modules/bootstrap/js/dist/dropdown.js +// ../../../node_modules/bootstrap/js/dist/modal.js +// ../../../node_modules/bootstrap/js/dist/popover.js +// ../../../node_modules/bootstrap/js/dist/scrollspy.js +// ../../../node_modules/bootstrap/js/dist/tab.js +// ../../../node_modules/bootstrap/js/dist/toast.js +// ../../../node_modules/bootstrap/js/dist/tooltip.js + function bruh_moment(){ alert('this is a bruh moment') } +const downloadToFile = (content, filename, contentType) => { + const a = document.createElement('a'); + const file = new Blob([content], {type: contentType}); + + a.href= URL.createObjectURL(file); + a.download = filename; + a.click(); + + URL.revokeObjectURL(a.href); +}; + function get_smiles_from_element_text(el_id){ var inputVal = document.getElementById(el_id).value; let url = `https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/${inputVal}/property/CanonicalSMILES/JSON`; @@ -35,6 +47,7 @@ function get_smiles_from_element_text(el_id){ } + function draw_me_like_one_of_your_french_girls(mol){ mol.condense_abbreviations(); @@ -65,9 +78,9 @@ function calculate_and_disperse(mol){ for (let i = 0; i < keys.length; i++) { const key = keys[i]; if(shy_values_do_not_show.indexOf(key) !== -1){ - console.log("skipping") + //console.log("skipping") } else{ - console.log(key, descrs[key]); + //console.log(key, descrs[key]); var newRow = tableRef.insertRow(-1); var newCell_label = newRow.insertCell(0); var newCell_value = newRow.insertCell(-1); @@ -78,8 +91,26 @@ function calculate_and_disperse(mol){ } } +} - +function convert_me_senpai(smiles) { + var OpenBabel = OpenBabelModule(); + OpenBabel.onRuntimeInitialized = function() { + var conv = new OpenBabel.ObConversionWrapper(); + try { + var inData = smiles; + conv.setInFormat('', 'smiles'); + var mol = new OpenBabel.OBMol(); + conv.readString(mol, inData); + conv.setOutFormat('', 'pdbqt'); + var outData = conv.writeString(mol, false); + //console.log(outData); + document.getElementById('download-pdbqt').disabled=false; + return outData; + } finally { + conv.delete(); // free ObConversionWrapper instance + } + } } function analyse_me_senpai(smile_pwiz) { @@ -87,5 +118,21 @@ function analyse_me_senpai(smile_pwiz) { var mol = Module.get_mol(smiles); draw_me_like_one_of_your_french_girls(mol); calculate_and_disperse(mol); + smiles_text = convert_me_senpai(smiles); +} + +function download_pdbqt(){ + if (document.getElementById("inputName").value === ""){ + var fname = "compound.pdbqt" + } else { + var fname = `${document.getElementById("inputName").value}.pdbqt` + } + try { + //var smiles_text = convert_me_senpai(document.getElementById("inputSMILES").value) + downloadToFile(smiles_text,fname,"chemical/x-pdbqt") + } catch(err) { + console.error(err) + bruh_moment() + } } diff --git a/assets/src/js/openbabel.data b/assets/src/js/openbabel.data new file mode 100644 index 0000000..4bc4c97 --- /dev/null +++ b/assets/src/js/openbabel.data @@ -0,0 +1,99721 @@ +Clc1cc2O[B-]3(Oc2cc1Cl)c1ccc(cc1)[B-]1(Oc2c(O1)cc(c(c2)Cl)Cl)[n+]1ccc(-c2ncnc(-c4cc[n+](cc4)[B-]4(c5ccc([B-]6([n+]7ccc(-c8nc(-c9cc[n+]3cc9)ncn8)cc7)Oc3c(O6)cc(c(c3)Cl)Cl)cc5)Oc3c(O4)cc(c(c3)Cl)Cl)n2)cc1 203 +C1COCCOc2ccccc2OCCOCCOCCOc2c(OCCO1)cc1Cc3cc4c(cc3Cc1c2)[C@H]1c2c([C@@H]4c3c1cc1c(c3)OCCOCCOCCOc3c(OCCOCCOCCO1)cccc3)cccc2 3277 +C1COCCOc2ccccc2OCCOCCOCCOc2c(OCCO1)cc1Cc3cc4c(cc3Cc1c2)[C@H]1c2c([C@@H]4c3c1cc1c(c3)OCCOCCOCCOc3c(OCCOCCOCCO1)cccc3)cccc2 5959 +CC1(C)c2ccc([nH]2)[C@]2(C)c3ccc(cc3)OCCOc3c4cccc3Cc3cccc(Cc5c(OCCOc6ccc([C@@](c7[nH]c1cc7)(C)c1ccc([nH]1)C(c1[nH]c2cc1)(C)C)cc6)c(ccc5)Cc1cc(C4)ccc1)c3 8671 +CC1(C)c2ccc([nH]2)[C@]2(C)c3ccc(cc3)OCCOc3c4cccc3Cc3cccc(Cc5c(OCCOc6ccc([C@@](c7[nH]c1cc7)(C)c1ccc([nH]1)C(c1[nH]c2cc1)(C)C)cc6)c(ccc5)Cc1cc(C4)ccc1)c3 11319 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+c1sc2c(c1)c1c(s2)sc2c1c1c(c3c2c2sc4c(c2c2c3sc3c2c2c(s3)scc2)c2c(s4)scc2)sc2c1c1ccsc1s2 98934 +O=C1c2cc3O[B-]4(Oc3cc2C(=O)c2c1cc1O[B-]3(Oc1c2)Oc1c(O3)cc2c(c1)cccc2)Oc1c(O4)cc2c(c1)cccc2 100509 +O=C1c2cc3O[B-]4(Oc3cc2C(=O)c2c1cc1O[B-]3(Oc1c2)Oc1c(O3)cc2c(c1)cccc2)Oc1c(O4)cc2c(c1)cccc2 102072 +O1CCOCCOc2cccc3c2cccc3OCCOCCOCCOCCOc2c3c(c(OCCOCC1)ccc3)ccc2 103605 +C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)N[Si-2]12(O3)(NC3=C4C(=CC=C5[C+]4C(=CC=C5)C=C3)O2)NC2=C3C(=CC=C4[C+]3C(=CC=C4)C=C2)O1 105196 +CN1c2cccc(n2)Nc2ncnc(c2)N(C)c2cccc(n2)Nc2cc(N(c3nc(Nc4cc1ncn4)ccc3)C)ncn2 106743 +c1cc2c(s1)c1c3c4c2c2ccccc2c2c4c4c5c3c(c3c1scc3)c1ccccc1c5c1c(c4c3c2ccs3)scc1 108260 +O=C1Nc2cccc(c2)C[N@@]2CCOCCOCC[N@](Cc3cc(NC(=O)c4cc1ccc4)ccc3)CCOCCOCC2 109744 +O=C1NC(=O)c2cccc(c2)C(=O)NC(=O)c2cccc(c2)C(=O)NC(=O)c2cc(C(=O)NC(=O)c3cc1ccc3)ccc2 111235 +O=C1CCOC(=O)CN(C)C(=O)[C@@H]2CSSC[C@H](N(C(=O)[C@@H](N1)C)C)C(=O)N(C)CC(=O)OCCC(=O)N[C@H](C(=O)N2C)C 112744 +C[C@@H]1C/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(c(c2c(c3C)O)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H](C1)C)O)C)O)C)/C 114275 +C[C@@H]1C/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(C(=O)c2c(c3C)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H](C1)C)O)C)O)C)/C 115807 +Brc1c2OCOc3c4Cc2cc2c1OCOc1c(C2)cc2c(c1Br)OCOc1c(C2)cc2Cc(c4)c(c3Br)OCOc2c1Br 117292 +Oc1ccc2cc1Cc1ccc(c(c1)Cc1ccc3c(Cc4cc(C2)c(OCCOCCOCCOCCO3)cc4)c1)O 118770 +O=C1NCCOc2ccc(cc2)OCCOCCOCCOCCOc2ccc(OCCNC(=O)c3cc1ccc3)cc2 120206 +Fc1c(F)c(F)c2c(c1F)c1nc3n4[BH-]5n1c2nc1-c2c(-c([n+]51)nc4c1c3c(F)c(F)c(c1F)F)c(F)c(c(c2F)F)F 121675 +c1cc2nc(c1)Nc1ncnc(c1)Nc1cccc(n1)Nc1cc(Nc3nc(Nc4cc(N2)ncn4)ccc3)ncn1 123120 +c1cc2ccc1Nc1ccc(cc1)Oc1nnc(nn1)Oc1ccc(Nc3ccc(Oc4nnc(O2)nn4)cc3)cc1 124531 +c1cc2ccc1Cc1ccc(cc1)Cc1ccc(cc1)Cc1ccc(Cc3ccc(Cc4ccc(C2)cc4)cc3)cc1 125942 +c1cc2c3cccc4c3c3c5c2c(c1)c1cccc2c1c5c1c5c3c3c4cccc3c3c5c(c4c1c2ccc4)ccc3 127359 +c1cc2c3cccc4c3c3c5c2c(c1)c1cccc2c1c5c1c5c3c3c4cccc3c3c5c(c4c1c2ccc4)ccc3 128776 +c1cc2Cc3cccc(c3)Cc3cccc(c3)Cc3cccc(Cc4cc(Cc5cc(Cc(c1)c2)ccc5)ccc4)c3 130189 +O=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H]2N(C(=O)[C@H]3N(C(=O)CN1)CCC3)CCC2 131619 +CC1(C)c2ccc([nH]2)Cc2ccc([nH]2)C(C)(C)c2ccc([nH]2)Cc2[nH]c(C(c3[nH]c(Cc4[nH]c1cc4)cc3)(C)C)cc2 133058 +C1C[C@H]2CO[C@@H]1O[C@H]1CC[C@H](OC1)O[C@H]1CC[C@H](OC1)O[C@H]1CC[C@@H](O[C@H]3CC[C@@H](O[C@H]4CC[C@@H](O2)OC4)OC3)OC1 134521 +c1ccc2c(c1)c1[N-]c3n4[SiH2-2]56n1c2[N-]c1n5c(c2c1cccc2)[N-]c1n6c([N-]c4c2c3cccc2)c2c1cccc2 135956 +O=C1NCC(=O)NCC(=O)N[C@@H]2CCCCNC(=O)[C@H](NC(=O)[C@H](CC1)NC(=O)[C@@H]1CCCN1C(=O)CNC2=O)C 137359 +Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1c(c(Cc3c(c(C2)ccc3)O)ccc1)O 138736 +Oc1c2Cc3cc(Cc4cc(Cc5cc(Cc(c2)c(c1C)O)c(O)c(c5O)C)c(c(c4O)C)O)c(c(c3O)C)O 140089 +Oc1c2Cc3cc(Cc4cc(Cc5cc(Cc(c2)c(c1Br)O)c(O)c(c5O)Br)c(c(c4O)Br)O)c(c(c3O)Br)O 141446 +Oc1c(O)c2Cc3cc(Cc4cc(Cc5cc(Cc(c1O)c2)c(O)c(c5O)O)c(c(c4O)O)O)c(c(c3O)O)O 142803 +O=C1O[C@]2(c3c1cccc3)c1cc3c(cc1Oc1c2cccc1)Oc1c([C@]23OC(=O)c3c2cccc3)cccc1 144158 +O=C1C[NH2+]Cc2ccc(cc2)C[NH2+]CC(=O)NCCNC(=O)C[NH2+]Cc2ccc(C[NH2+]CC(=O)NCCN1)cc2 145519 +O=C1CCCCCCCCC(=O)Nc2ccc(cc2)CNC(=O)c2cc(C(=O)NCc3ccc(N1)cc3)ccc2 146864 +O1CCOCCSC2=C(SCCOCCOCCSC3=C(SCC1)S/C(=C\1/SC=CS1)/S3)S/C(=C/1\SC=CS1)/S2 148217 +Cc1c2Cc3c(C)cc(c(c3C)Cc3c(C)cc(c(Cc4c(c(Cc1c(cc2C)C)c(C)cc4C)C)c3C)C)C 149580 +C1Oc2cc3OCOc4c5Cc3cc2Cc2c(O1)cc1OCOc3c(Cc1c2)cc1Cc(c5)c(c4)OCOc1c3 150927 +c1ccc2c(c1)N1CN(C2)c2c(C1)c1N3CN(Cc1c1c2CN2CN1Cc1c2cccc1)c1c(C3)cccc1 152277 +c1ccc2c(c1)c1cc3cc4cc5c(cc4cc3cc1c1c2cccc1)c1ccccc1c1c5cccc1 153586 +c1ccc2-c3ccccc3C34C(c2c1)(c1ccccc1-c1c4cccc1)c1ccccc1-c1c3cccc1 154866 +O=P12c3c(Oc4c2cccc4)c2Oc4ccccc4P4(=O)c2c(c3Oc2c1cccc2)Oc1c4cccc1 156147 +O=C1NCC(=O)NCC(=O)O[C@H](C)CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1 157437 +O=C1N2CN3[C@H]4[C@H]5N(C3=O)Cc3c(CN5C(=O)N4CN4[C@H]2[C@@H]2N1Cc1ccccc1CN2C4=O)cccc3 158737 +O1[CH-]COCCOc2cccc(c2)OCCOCCOCCOCCOc2cc(OCCOCC1)ccc2 160006 +O1CCOCCOc2cccc(c2)OCCOCCOCCOCCOc2cc(OCCOCC1)ccc2 161271 +C[C@H]1OC2=N[C@@H]1C(=O)NCc1scc(n1)C(=O)NCC1=N[C@H](C(=O)NCc3nc(C(=O)NC2)cs3)[C@H](O1)C 162575 +CN1CCc2c3[C@@H]1Cc1cccc(c1)Oc1ccc(cc1)C[C@H]1c4cc(Oc3ccc2)ccc4CCN1C 163861 +O=C1NCC(=O)N2CCC[C@H]2c2scc(n2)C(=O)NCC(=O)N2[C@H](C(=O)NCC3=N[C@H]1[C@@H](C)O3)CCC2 165162 +c1cc2cc(c1)oc1cc3ccccc3cc1oc1cc(oc3c(o2)cc2ccccc2c3)ccc1 166404 +c1cc2[n-]c1[CH+]c1ccc([n-]1)[CH+]c1ccc([nH]1)[CH+]c1ccc([CH+]c3[n-]c([CH+]c4[nH]c([CH+]2)cc4)cc3)[n-]1 167659 +[SiH3]C#Cc1c2cc3c(cc2c(c2c1cc1c(c2)c(F)c(c(c1F)F)F)C#C[SiH3])c(F)c(c(c3F)F)F 168888 +[Se]1Cc2cccc(c2)C[Se]Cc2cccc(c2)C[Se]Cc2cc(C[Se]Cc3cc(C1)ccc3)ccc2 170109 +Oc1cc(O)c2cc1Cc1cc(Cc3cc(Cc4cc(C2)c(O)cc4O)c(cc3O)O)c(cc1O)O 171326 +O=C1NCCCCNC(=O)c2cccc(n2)C(=O)NCCCCNC(=O)COc2cc(OC1)ccc2 172535 +O1Cc2cccc(c2)COCc2cccc(c2)COCc2cc(COCc3cc(C1)ccc3)ccc2 173742 +O1BO[B-]2(OB1)Oc1c(-c3c(O2)c2c(cc3)ccc3c2cccc3)ccc2c1c1ccccc1cc2 174959 +N#Cc1c2[C@@H]3c4ccccc4[C@H](c2cc2c1[C@@H]1c4ccccc4[C@H]2c2c1cccc2)c1c3cccc1 176187 +Cl[C@]12C[C@]([C@@H]3[C@H]1C[C@H]1[C@@H](C3)[C@@]3(C[C@@]1(Cl)c1c3nc3c(n1)cccc3)Cl)(c1c2nc2ccccc2n1)Cl 177442 +C[Si]1(C)c2cccc(c2)[Si](C)(C)c2cccc(c2)[Si](c2cc([Si](c3cc1ccc3)(C)C)ccc2)(C)C 178677 +C1=CC2=N/C/1=C\c1ccc([nH]1)/C=c\1/cc/c(=C/C3=N/C(=C\c4[nH]c(/C=c/5\[nH]/c(=C\2)/cc5)cc4)/C=C3)/[nH]1 179934 +C1=C=[C-]c2cccc3c2cc2c(cccc2c3)[C-]=C=C=[C-]c2c3cc4c([C-]=1)cccc4cc3ccc2 181159 +C1=C=[C-]c2cccc3c2cc2c(cccc2c3)[C-]=C=C=[C-]c2c3cc4c([C-]=1)cccc4cc3ccc2 182384 +c1ccc2c(-c3nc4ccccc4nc3-c3c(C42c2ccccc2-c2c4cccc2)cccc3)c1 183595 +c1cc2ccc1Cc1ccc(cc1)Cc1ccc(cc1)Cc1ccc(Cc3ccc(C2)cc3)cc1 184771 +c1cc2c3cccc4c3c3c5c2c(c1)c1cccc2c1n5c1c3c3c4cccc3c3c1c2ccc3 185951 +c1cc2Cc3cccc(c3)Cc3cccc(c3)Cc3cc(Cc4cc(Cc(c1)c2)ccc4)ccc3 187129 +c1ccc2c(c1)c1cc3cc4c(cc3cc1c1c2cccc1)c1ccccc1c1c4cccc1 188304 +c1ccc2c(c1)c1cc3cc4c(cc3cc1c1c2cccc1)c1ccccc1c1c4cccc1 189447 +c1ccc2c(c1)[C@@H]1c3c([C@H]2c2c1cccc2)cc1c(c3)[C@@H]2c3c([C@H]1c1c2cccc1)cccc3 190614 +O=C1N[C@@H]2[C@@H]3N1Cc1c(ccc(c1CN3C(=O)N2)C#Cc1ccncc1)C#Cc1ccncc1 191769 +O=C1N[C@@H]2[C@@H]3N1Cc1c(ccc(c1CN3C(=O)N2)C#Cc1cccnc1)C#Cc1cccnc1 192924 +O=C1NCCNCCNC(=O)c2cccc(n2)C(=O)NCCNCCNC(=O)c2nc1ccc2 194065 +O=C1NC(=O)c2c3c1cc(Cl)c1c3c(c(c2)Cl)c2c3c1c(Cl)cc1c3c(cc2Cl)C(=O)NC1=O 195224 +C1CNCc2cccc3c2SCCSc2c(CNCCN1)cccc2CNCCNCCNC3 196361 +B1Oc2c3cccc2Cc2cccc4c2OBOc2c(Cc5c(O1)c(C3)ccc5)cccc2C4 197506 +O=C1NC(=O)c2cccc(c2)C(=O)NC(=O)c2cc(C(=O)NC(=O)c3cc1ccc3)ccc2 198656 +c1ccc2-c3ccc(-c4ccccc4-c4ccc(/C=C\c5ccc(-c2c1)cc5)cc4)cc3 199770 +c1cc2cc(c1)Cc1cccc3c1OP1Oc4c(C2)cccc4Cc2c(O1)c(C3)ccc2 200849 +[SiH3]C#Cc1c2cc3cc4ccccc4cc3cc2c(c2c1cc1ccccc1c2)C#C[SiH3] 201933 +[OH2+]c1c2cccc1Cc1cccc(c1[OH2+])Cc1c(c(Cc3c(c(C2)ccc3)[OH2+])ccc1)[OH2+] 203032 +[O-]c1c2cccc1Cc1cccc(c1[O-])Cc1c(c(Cc3c(c(C2)ccc3)[O-])ccc1)[O-] 204121 +[O-]c1c2cccc1Cc1cccc(c1O)Cc1c(c(Cc3c(c(C2)ccc3)O)ccc1)O 205201 +[O-][C@@H]1[C@H]2O[C@@]32Cc2cccc(c2)Cc2cccc(Cc4cc(C[C@]5([C@H]1O5)C3=O)ccc4)c2 206304 +Oc1c2cccc1Sc1cccc(c1O)Sc1c(c(Sc3c(c(S2)ccc3)O)ccc1)O 207381 +Oc1c2cccc1Cc1cccc(c1O)Cc1c(c(Cc3c(c(C2)ccc3)O)ccc1)O 208462 +Oc1c2c[c-]cc1Cc1cccc(c1O)Cc1c(c(Cc3c(c(C2)ccc3)O)ccc1)O 209542 +O=c1[nH]c(=O)c2c1c(C#Cc1ccccc1)c1c(=O)[nH]c(=O)c1c2C#Cc1ccccc1 210629 +O=C1NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1 211710 +O1Cc2cccc(c2)Cc2cccc(c2)COCc2cc(Cc3cc(C1)ccc3)ccc2 212785 +Cc1cc2cc(c1)Cc1cccc(c1O)Cc1cc(Cc3c(c(C2)ccc3)O)cc(c1)C 213864 +Cc1cc2Cc3cc(C)cc(c3)Cc3cc(cc(Cc4cc(Cc(c1)c2)cc(C)c4)c3)C 214945 +C[C@@H]1c2cccc(c2)[C@H](C)c2cccc(c2)[C@@H](c2cc([C@@H](c3cc1ccc3)C)ccc2)C 216043 +CN1CC[C@@]23[C@]41c1cccc5c1c([C@]4(O)[C@@H](C2)c1c(C3=O)cc2c(n1)cccc2)ccc5 217142 +CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(c2[nH]c(C(c3[nH]c1cc3)(C)C)cc2)(C)C 218241 +C1COCCOc2ccccc2OCCOCCOCCOc2c(OCCO1)cccc2 219306 +C1COCCOc2cccc(c2)OCCOCCOCCOc2cc(OCCO1)ccc2 220373 +Brc1cc2Cc3cc(Br)cc(c3)Cc3cc(cc(Cc4cc(Cc(c1)c2)cc(Br)c4)c3)Br 221458 +c1ccc2c(c1)c1nc3c4ccccc4c4n3[BH-]3n1c2nc1-c2ccccc2-c([n+]31)n4 222549 +c1ccc2c(c1)c1nc3=[N+]4[BH-]5n1c2n[c+]1[N+]5=c(c2c1cccc2)nc4c1c3cccc1 223610 +c1ccc2c(c1)c1[n-]c3n4[BH-]5n1c2[n-]c1n5c(c2c1cccc2)[n-]c4c1c3cccc1 224669 +c1ccc2c(c1)c1N=c3n4[BH-]5n1c2[N-]c1n5c(c2c1cccc2)N=c4c1c3cccc1 225724 +[SiH3]C#C[c-]1c2sc3c(c2c2c1cccc2)sc1c3sc2c1c1c([c-]2C#C[SiH3])cccc1 226784 +Oc1c2cccc1Cc1cccc(c1O)Cc1c(c(Cc3cc(C2)ccc3)ccc1)O 227831 +O=C1NC(=O)C2=C1S[C@]13C(=O)NC(=O)[C@]3(S2)[C@H]2c3c([C@]1(Br)c1ccccc21)cccc3 228900 +IC#Cc1ccc(cc1)C#Cc1c(F)cc(c(c1F)C#Cc1ccc(cc1)C#CI)F 229947 +IC#Cc1ccc(cc1)C#Cc1c(F)cc(c(c1F)C#Cc1ccc(cc1)C#CI)F 230993 +C[C@@H]1CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C 232087 +C[C@@H]1CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C 233179 +C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)O[B@@-]1(O3)OC2=CC=C3[C+]4C2=C(O1)C=CC4=CC=C3 234250 +C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)O[B@@-]1(N3)NC2=CC=C3[C+]4C2=C(O1)C=CC4=CC=C3 235321 +C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)O[B@@-]1(N3)NC2=C3C(=CC=C4[C+]3C(=CC=C4)C=C2)O1 236394 +C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)O[B@-]1(O3)OC2=CC=C3[C+]4C2=C(O1)C=CC4=CC=C3 237464 +C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)O[B@-]1(N3)NC2=C3C(=CC=C4[C+]3C(=CC=C4)C=C2)O1 238536 +C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)N[B@@-]1(O3)NC2=C3C(=CC=C4[C+]3C(=CC=C4)C=C2)O1 239609 +C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)N[B@-]1(O3)NC2=C3C(=CC=C4[C+]3C(=CC=C4)C=C2)O1 240681 +c1ccc2c(c1)c1cc3c(cc1c1c2cccc1)c1ccccc1c1c3cccc1 241722 +c1ccc2c(c1)c(C#Cc1ccccc1)c1c(c2C#Cc2ccccc2)cccc1 242731 +c1ccc2c(c1)[C-]=C=C=[C-]c1ccccc1[C-]=C=C=[C-]c1c([C-]=C=C=[C-]2)cccc1 243761 +c1cc2/N=N/c3cccc(c3)Cc3cccc(/N=N/c4cc(Cc(c1)c2)ccc4)c3 244776 +[SiH3]C#Cc1c2ccc3c4c2c(c2c1cccc2)ccc4c(c1c3cccc1)C#C[SiH3] 245795 +[O-]c1c2cccc1Cc1cccc(c1)Cc1c(c(Cc3cc(C2)ccc3)ccc1)[O-] 246812 +Oc1c2cccc1Sc1cccc(c1)Sc1c(c(Sc3cc(S2)ccc3)ccc1)O 247821 +Oc1c2cccc1Cc1cccc(c1O)Cc1cc(Cc3cc(C2)ccc3)ccc1 248832 +Oc1c2cccc1Cc1cccc(c1)Cc1c(c(Cc3cc(C2)ccc3)ccc1)O 249841 +O=C1c2cccc(c2)Cc2cccc(c2)C(=O)c2cc(Cc3cc1ccc3)ccc2 250852 +O=C1NC(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)C(=O)NC1=O 251869 +O=C1N2CNCN1Cc1cccc(n1)CN1C(=O)N(Cc3nc(C2)ccc3)CNC1 252880 +O=C1CNNC(=O)CNNC(=O)CNNC(=O)CNNC(=O)CNNC(=O)CNN1 253889 +O1[Si@@H]2O[Si@H]3O[Si@H]4O[Si@H]5O[Si@@H](O2)O[Si@H]2O[Si@@H]1O[Si@@H]1O[Si@H](O[Si@H](O2)O5)O[Si@H](O4)O[Si@H](O3)O1 254968 +Clc1nc2Nc3cccc(c3)Nc3nc(nc(Nc4cc(Nc(n1)n2)ccc4)n3)Cl 255993 +Cc1ccc2c(c1)Cc1cc(C)ccc1OP1(O2)Oc2c(O1)c(Cl)c(c(c2Cl)Cl)Cl 257014 +C[N@@H+]1Cc2ccc([nH]2)Cc2ccc([nH]2)C[N@H+](Cc2[nH]c(Cc3[nH]c(C1)cc3)cc2)C 258053 +C[C@@H]1c2ccc([nH]2)C(C)(C)c2ccc([nH]2)[C@H](c2[nH]c(C(c3[nH]c1cc3)(C)C)cc2)C 259091 +C[C@@H]1c2ccc([nH]2)C(C)(C)c2ccc([nH]2)[C@@H](c2[nH]c(C(c3[nH]c1cc3)(C)C)cc2)C 260130 +C[C@@H]1CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C 261182 +C[C@@H]1CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C 262234 +Brc1cc2Cc3cccc(c3)Cc3cc(cc(Cc4cc(Cc(c1)c2)ccc4)c3)Br 263247 +c1ccc2c(c1)c1Cc3c(-c1c1c2cccc1)c1ccccc1c1c3cccc1 264258 +Oc1c2cccc1Cc1cccc(c1)Cc1cc(Cc3cc(C2)ccc3)ccc1 265232 +O=C1c2c3OCCOCCOCCOCCOc4c1c(C(=N)c2ccc3)ccc4 266204 +O=C1[C@@H]2CNC[C@H]1[C@H]1N[C@@H]2c2ccccc2OCCOCCOc2c1cccc2 267191 +N/C(=C\1/C(=O)C[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)[C@](C)(O)c2c(C1=O)c(O)ccc2)O)/O 268200 +CN1CC(=C)C(=O)[C@]2(C1)C[C@H]1[N@]([C@]32C(=O)c2c4c3cccc4ccc2)CCCC1 269196 +CN1CC(=C)C(=O)[C@@]2(C1)C[C@@H]1[N@@]([C@@]32C(=O)c2c4c3cccc4ccc2)CCCC1 270196 +C1=CS/C(=C/2\c3sc4c(-c5c(/C/4=C\4/SC=CS4)cccc5)c3-c3c2cccc3)/S1 271188 +n1ncc2c(c1)cc1c(c2)cc2c(c1)c1cccc3c1c1c2cccc1cc3 272170 +n1cc2nc(c1)oc1ccccc1oc1nc(oc3c(o2)cccc3)cnc1 273111 +c1ccc2c(c1)[C@@H]1c3c([C@H]2[C@@H]2c4c([C@H]1c1c2cccc1)cccc4)cccc3 274074 +c1ccc2c(-c3cc4c(cc3C2)ccc2c4cc3-c4ccccc4Cc3c2)c1 275019 +c1ccc2c(-c3cc4c(cc3C2)ccc2c4cc3-c4ccccc4Cc3c2)c1 275964 +c1ccc(cc1)C#Cc1cccc2c1[nH]c1c2ccc2c1[nH]c1c2cccc1 276910 +c1ccc(cc1)C#Cc1c2ocnc2c(c2c1nco2)C#Cc1ccccc1 277851 +c1ccc(cc1)C#Cc1c2ocnc2c(c2c1nco2)C#Cc1ccccc1 278792 +c1cc2cc(c1)Oc1ncnc(n1)Oc1cc(Oc3nc(O2)ncn3)ccc1 279735 +c1cc2cc(c1)Nc1ncnc(n1)Nc1cc(Nc3nc(N2)ncn3)ccc1 280678 +c1cc2Sc3cccc(c3)Sc3cccc(Sc4cc(Sc(c1)c2)ccc4)c3 281621 +c1cc2Nc3cccc(c3)Nc3cccc(Nc4cc(Nc(c1)c2)ccc4)c3 282568 +c1cc2Cc3cccc(c3)Cc3cccc(Cc4cc(Cc(c1)c2)ccc4)c3 283511 +c1cc2Cc3cccc(c3)Cc3ccc4-c5ccc(Cc(c1)c2)cc5Cc4c3 284455 +[SiH3]C#Cc1c2nc3c(nc2c(c2c1cccc2)C#C[SiH3])c(Cl)c(c(c3Cl)Cl)Cl 285414 +[SiH3]C#Cc1c2cc3sc(cc3cc2c(c2c1cc1cc(sc1c2)F)C#C[SiH3])F 286373 +[SiH3]C#Cc1c2cc3ccccc3cc2c(c2c1cc1ccccc1c2)C#C[SiH3] 287326 +[SiH3]C#C[c-]1c2sc3c(c2c2c1cccc2)sc1c3c2ccccc2[c-]1C#C[SiH3] 288285 +O=[P@]12Oc3ccc4c(c3-c3c(O[P@](=O)(N1)N2)ccc1c3cccc1)cccc4 289243 +O=C1c2cccc3c2Cc2c1cccc2OCCOCCOCCOCCO3 290179 +O=C1NCCOc2ccccc2OCCNC(=O)COc2cc(OC1)ccc2 291116 +O=C1NC(=O)c2c3c1c1ccccc1c1c3c(c3c2cccc3)C(=O)NC1=O 292063 +O=C1C[C@@H]2[C@@]3(O1)[C@@H](O)[C@]14CC[C@]5([C@@H]([C@](O1)(C(=O)[C@@H]4CC[C@H]3C(O2)(C)C)O)C5)C 293057 +Cc1cc2[nH]c1/C=c/1\[nH]/c(=C\c3[nH]c(/C=c/4\[nH]/c(=C\2)/cc4C)c(c3)C)/cc1C 294028 +Cc1c(C)c2CC[n+]3c(-c2c2-c4[n+](CCc12)ccc1c4cccc1)cccc3 294979 +C[C@H]1C[C@]2(C[C@H](C(=O)O2)O)C[C@@]2(O1)Oc1cc3COC(=O)c3c(c1C[C@@H]2C)O 295948 +C[C@@H]1c2ccc([nH]2)[C@H](C)c2ccc([nH]2)[C@@H](c2[nH]c([C@@H](c3[nH]c1cc3)C)cc2)C 296926 +CN1CC(=C)C(=O)[C@]2(C1)C[C@H]1[N@]([C@]32C(=O)c2c4c3cccc4ccc2)CSC1 297889 +CC1=C/C/2=C/c3cc(c([nH]3)[CH+]c3[n-]c(/C=c/4\[nH]/c(=C\C1=N2)/c(C)c4)cc3C)C 298862 +CC1(C)c2cccc3c2N2c4c1cccc4C(c1c2c(C3(C)C)ccc1)(C)C 299809 +CC1(C)CCc2c(-c3c1cccc3)cc1c(-c3ccccc3C(CC1)(C)C)c2 300756 +CC#Cc1c2cc3ccccc3cc2c(c2c1cc1ccccc1c2)C#CC 301695 +c1ccc2c(c1)[nH]c1c2c2[nH]c3c(c2c2c1c1ccccc1[nH]2)cccc3 302646 +c1ccc2c(c1)C=Cc1c(C32c2ccccc2-c2c3cccc2)cccc1 303556 +c1ccc2-c3c(Cc2c1)c1-c2ccccc2Cc1c1-c2c(Cc31)cccc2 304469 +O=C1OC2(c3c1cccc3)c1cc(Cl)c(cc1Oc1c2cc(Cl)c(c1)O)O 305384 +O=C1Nc2cccc(c2)C(=O)Nc2cc(C(=O)Nc3cc1ccc3)ccc2 306297 +O=C1NCc2scc(n2)C(=O)NCc2nc(C(=O)NCc3nc1cs3)cs2 307208 +O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CCC1)C)C 308158 +O1Cc2cccc(c2)COCc2cccc(COCc3cc(C1)ccc3)c2 309064 +N#CC1=C2[C@H](CCc3c2cccc3)C[C@@]2(C1=N)C(=O)Nc1c2cc(C)cc1 309986 +Clc1ccc2c(c1)cc1c(n2)C[C@H]2C[C@@H]1Cc1c2cc2c(n1)ccc(c2)Cl 310909 +Br[C@@H]1[C@@H]2S[C@H](c3c1cc1ccccc1n3)[C@H](c1c2nc2ccccc2c1)Br 311839 +Br[C@@H]1[C@@H]2C[C@H](c3c1cc1ccccc1n3)[C@H](c1c2nc2ccccc2c1)Br 312770 +c1nc2ccc3c4c2c(n1)ccc4c1c2c3ccc3c2c(cc1)ncn3 313681 +c1nc2-c3cc4CCc5cc([C@@]6(n2c1)N=CC=N6)c(CCc3cc4)cc5 314565 +c1ccc2c(c1)ccc1c2c2c(cc1)ccc1c2c2cccnc2cc1 315440 +c1ccc2c(c1)ccc1c2c2c(cc1)ccc1c2c2ccccc2cc1 316315 +c1ccc2c(c1)c1c(s2)[cH-]c2c1cc1[cH-]c3c(c1c2)c1c(s3)cccc1 317204 +c1ccc2c(c1)c1[cH-]c3c(c1s2)cc1c(c3)c2sc3c(c2[cH-]1)cccc3 318095 +c1ccc2c(c1)/[C-]=[C-]\c1ccccc1[C-]=C=C=[C-]c1c(/[C-]=[C-]\2)cccc1 318995 +c1ccc2c(-c3ccc4n3[SiH-]3(O2)Oc2ccccc2-c2n3c([CH+]4)cc2)c1 319885 +c1cc2[nH]c(=c3[nH]c4cccc5c4c([nH]3)ccc5)[nH]c3c2c(c1)ccc3 320776 +[nH+]1cc2ccc3c4c2c(c1)ccc4c1c2c3ccc3c2c(cc1)c[nH+]c3 321661 +[SiH3]C#Cc1c2cc3sccc3cc2c(c2c1cc1ccsc1c2)C#C[SiH3] 322544 +O=C1NC(=O)c2c3c1c1sccc1c1c3c(c3c2ccs3)C(=O)NC1=O 323429 +O=C1N2Cc3ccccc3CN3[C@H]2[C@@H]2N1Cc1ccccc1CN2C3=O 324313 +N1CCOc2ccccc2OCCNCCOc2c(OCC1)cccc2 325180 +Fc1ccc2c(c1)c(=O)c1c([nH]2)cc2c(c1)[nH]c1c(c2=O)cc(cc1)F 326069 +Clc1ccc2c(c1)[C@]1(C[C@@H]([C@]3(C1)C(=O)Nc1c3cc(Cl)cc1)O)C(=O)N2 326967 +C\1=C\c2ccc(s2)[CH+]c2ccc(s2)/C=C\c2sc([CH+]c3sc1cc3)cc2 327858 +C[C@]12[C@@]3(C)c4c([C@]2(C)c2c([C@]1(C)c1c3cccc1)cccc2)cccc4 328756 +CC1(C)c2cccc3c2B2c4c1cccc4C(c1c2c(C3)ccc1)(C)C 329635 +CC1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CCC1)C)C 330546 +c1ccc2c(c1)nc1c(c2)C[C@H]2C[C@@H]1Cc1c2nc2c(c1)cccc2 331431 +c1ccc2c(c1)cc1c(c2)O[B-]2(O1)Oc1c(O2)cc2c(c1)cccc2 332282 +c1ccc2c(c1)cc1c(c2)OC2(O1)Oc1c(O2)cc2c(c1)cccc2 333130 +c1ccc2c(c1)CN1[SiH-]3(O2)Oc2ccccc2C=[N+]3c2c1cccc2 333981 +c1ccc2-c3c([Si]4(c2c1)c1ccccc1-c1c4cccc1)cccc3 334829 +c1ccc2-c3c(C4(c2c1)c1ccccc1-c1c4cccc1)cccc3 335674 +c1cc2n3c1[CH+]c1ccc4n1[SiH2-2]13n3c([CH+]2)ccc3[CH+]c2n1c([CH+]4)cc2 336543 +[SiH3]C#Cc1c2cc3ccccc3cc2cc2c1cc1ccccc1c2 337386 +[SiH3]C#C[c-]1c2sc3c(c2c2c1cccc2)c1c([c-]3C#C[SiH3])cccc1 338245 +S1Cc2cccc(c2)Cc2cccc(c2)CSCc2cc(C1)ccc2 339088 +Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O 339935 +Oc1ccc2c(c1)Oc1c(C32NC(=O)c2c3cccc2)ccc(c1)O 340780 +Oc1cc2O[C@]3(C)CC[C@@H]4[C@@H](C(=C)CC[C@H]3Cc2c(c1)O)CC4(C)C 341642 +O=[P@@H]1Oc2cccc(c2)[C@H](C)c2ccc([C@@H](c3cc(O1)ccc3)C)[nH]2 342504 +O=[P@@H]1Oc2cccc(c2)[C@@H](C)c2ccc([C@H](c3cc(O1)ccc3)C)[nH]2 343367 +O=C1c2ccccc2C[C@@]21CCN(C12C(=O)c2c(C1=O)cccc2)C 344217 +O=C1NC(=O)c2c3c1ccc1c3c(cc2)c2c3c1cccc3ccc2 345061 +O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CC[N@]([C@H]1C4)C3 345934 +O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CC[N@H+]([C@H]1C4)C3 346809 +O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CCC(=O)O1)C)C 347679 +O1[Si@@H]2O[Si@@H]3O[Si@@H]4O[Si@H]1O[Si@@H]1O[Si@H](O2)O[Si@@H]2O[Si@H](O3)O[Si@H](O4)O[Si@H](O1)O2 348580 +F[B-]1(F)n2cc3c(c2-c2c4n1c1ccccc1c4ccc2)cccc3 349436 +Cc1ccc2c(c1)C1(NC(=O)c3c1cccc3)c1c(O2)ccc(c1)C 350283 +Cc1ccc2c(c1)C(C)(C)CC1(O2)Oc2ccc(cc2C(C1)(C)C)C 351131 +Cc1cc2ccccc2c2c1o[pH]oc1c2c2ccccc2cc1C 351970 +CN1c2ccccc2C([C@@]21C=Nc1c(O2)ccc2c1cccc2)(C)C 352818 +CN1Cc2c3OCOc3ccc2-c2c1c1cc3OCOc3cc1cc2 353657 +CN1CC[C@@]2([C@@]31C(=O)Nc1c3cccc1)Cc1ccccc1OC2=O 354507 +CC1=C2[C@@H](O)C(=O)[C@]3([C@H](C[C@](CC1)(C2(C)C)O)[C@@H]1CO[C@@H]1C[C@@H]3O)C 355387 +c1ccc2c(c1)/[C-]=[C-]\c1ccccc1/[C-]=[C-]/c1c(/[C-]=[C-]\2)cccc1 356251 +c1ccc2-c3ccccc3-c3c(-c4c(-c2c1)cccc4)cccc3 357062 +c1cc2oc1/C=c\1/cc/c(=C/c3ccc(/C=c/4\o/c(=C\2)/cc4)o3)/o1 357887 +c1cc2[nH]c1[CH+]c1ccc([nH]1)[CH+]c1ccc([CH+]c3[nH]c([CH+]2)cc3)[nH]1 358724 +c1cc2[nH]c1Cc1ccc([nH]1)Cc1ccc(Cc3[nH]c(C2)cc3)[nH]1 359545 +c1cc2[nH]c1/C=c\1/cc/c(=C/c3ccc(/C=c/4\[nH]/c(=C\2)/cc4)[nH]3)/[nH]1 360382 +c1cc2[n-]c1[CH+]c1ccc([nH]1)[CH+]c1ccc([CH+]c3[nH]c([CH+]2)cc3)[n-]1 361219 +c1cc2[n-]c1[CH+]c1ccc([nH]1)[CH+]c1ccc(/C=c/3\[nH]/c(=C\2)/cc3)[n-]1 362056 +c1cc2[n-]c1[CH+]c1ccc([nH]1)/C=c\1/cc/c(=C/c3[nH]c([CH+]2)cc3)/[n-]1 362893 +c1cc2[n-]c1[CH+]c1ccc([n-]1)[CH+]c1ccc([CH+]c3[n-]c([CH+]2)cc3)[n-]1 363730 +c1cc2[n-]c1/C=c\1/cc/c(=C/c3ccc(/C=c/4\[nH]/c(=C\2)/cc4)[n-]3)/[nH]1 364567 +c1cc2[n-]c1/C=c\1/cc/c(=C/C3=N/C(=C\C4=[NH+]/C(=C\2)/C=C4)/C=C3)/[nH]1 365406 +c1c/c/2=C/c3ccc([nH]3)[CH+]c3[nH]c([CH+]c4[nH]c(/C=c/1\[nH]2)cc4)cc3 366243 +c1c/c/2=C/c3ccc([nH]3)/C=c/3\[n-]/c(=C\c4[nH]c(/C=c/1\[n-]2)cc4)/cc3 367080 +[SiH3]C#Cc1c2cc3ccccc3cc2c(c2c1cccc2)C#C[SiH3] 367895 +[Se]=P1Oc2ccc3c(c2-c2c(O1)ccc1c2cccc1)cccc3 368709 +P1Oc2ccc3c(c2Sc2c(O1)ccc1c2cccc1)cccc3 369518 +O[C@H]1CCC([C@@H]2[C@]31CO[C@@]1([C@H]2OC(=O)[C@@]21[C@H]3CCC[C@H]2O)O)(C)C 370364 +O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@H]1CCC2)C)C)(C)C)O 371211 +O=c1c2cc3[nH]c4ccccc4c(=O)c3cc2[nH]c2c1cccc2 372024 +O=P1Oc2ccc3c(c2-c2c(O1)ccc1c2cccc1)cccc3 372833 +O=C1c2ccccc2C2=C1C=CCC12C(=O)c2c(C1=O)cccc2 373646 +O=C1NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1 374457 +O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@H]2O)C)C)C 375304 +O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1C[C@@H]1[C@H]2OCO1)C)C 376152 +N=c1c2cc3[nH]c4ccccc4c(=N)c3cc2[nH]c2c1cccc2 376965 +N#CC1=C2NC(=O)c3c(N2C2=C(C1)C(=O)CC(C2)(C)C)cccc3 377783 +N#CC(=c1c2ccccc2c(=C(C#N)C#N)c2c1cccc2)C#N 378594 +F[B-]1(F)[NH+]=Cc2c(O1)c1C=[NH+][B-](Oc1c1c2O[B-](F)(F)[NH+]=C1)(F)F 379431 +C[C@@H]1C[C@@H](C)C[C@@H](C)C(=O)OC[C@@]([C@@H]([C@H](C(=O)[C@@H](C1)C)C)O)(C)O 380279 +CC1=C2CC(=O)[C@]3([C@H](C[C@](CC1)(C2(C)C)O)[C@@H]1CO[C@@H]1C[C@@H]3O)C 381119 +C=c1c2cc3ccccc3cc2c(=C)c2c1cc1ccccc1c2 381926 +C1CC2=N/C/1=C\c1ccc([nH]1)[CH+]C1=N/C(=C\c3[nH]c([CH+]2)cc3)/CC1 382759 +C1=CC2=N/C/1=C\c1ccc([nH]1)[CH+]c1ccc(/C=c/3\[nH]/c(=C\2)/cc3)[n-]1 383595 +c1ccc2c(c1)c1cccc3c1[n+]1c2c[cH-]c1c1c3cccc1 384408 +c1ccc2c(-c3nc4ccccc4nc3-c3c(N2)cccc3)c1 385184 +c1cc2[n-]c1[CH+]c1ccc(-c3ccc([CH+]c4[nH]c([CH+]2)cc4)[nH]3)[nH]1 385985 +[pH]1oc2ccc3c(c2c2c(o1)ccc1c2cccc1)cccc3 386762 +O[C@@H]1C[C@@H]2[C@@]3(C)CCCC([C@@H]3CC[C@]2([C@]2([C@H]1CCC2)C)C)(C)C 387570 +O[C@@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CCC2)C)C 388373 +O=S1(=O)NS(=O)(=O)c2cc3CCc4cc1c(cc4)CCc2cc3 389153 +O=C1OC2(c3c1cccc3)c1ccccc1Oc1c2cccc1 389928 +O=C1NCC(=O)OC/C=C/COC(=O)N2[C@H](C(=O)NC1)CCC2 390711 +O=C1NC2(c3c1cccc3)c1ccccc1Oc1c2cccc1 391484 +O=C1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CCC2)C 392288 +O=C1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CCC2)C)C 393087 +O=C1CC2=C(c3c(N1)ccc(c3)F)C(=O)c1c(C2=O)cccc1 393869 +O=C1C=C2[C@@H]([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1([C@@]2(O)CCC1)C 394680 +N=C1c2ccccc2[N+]2=C1c1[nH]c3c(c1N[B-]2(F)F)cccc3 395465 +N=C1SC2(c3c1cccc3)c1ccccc1Oc1c2cccc1 396238 +FC1(F)C(F)(F)C2=C3C=CS[C@@]3([C@@]3(C(=C2C1(F)F)C=CS3)C)C 397033 +Clc1ccc2c(c1)[C@]1(CCCc3c1[nH]c1c3cccc1)C(=O)N2 397819 +Cc1ccc2c(-c3cccc4-c5c(O[BH-](O2)[n+]34)ccc(c5)C)c1 398607 +Cc1cc2O[C@@]3(c4c2c(c1)ccc4O)NC(=O)c1c3cccc1 399388 +C[Si]1(C)C(=CC=C1C#Cc1ccccc1)C#Cc1ccccc1 400165 +C[C@H]1C[C@@H]2[C@](C1)(C)C[C@@H]([C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl)O 400975 +C[C@@H]1CCC[C@]2([C@H]1CC(=O)C1=C2C(=O)C[C@]2([C@@]1(C)CCC2)C)C 401776 +CC1=C2CC(=O)[C@]3([C@H](C[C@](CC1)(C2(C)C)O)[C@@H]1CO[C@@H]1CC3)C 402578 +C=C1CCC(=O)C(C)(C)/C=C/[C@H](C(=O)[C@@H]2[C@@H](C1)C[C@](C2)(C)O)C 403381 +c1sc2c(c1)c1ccsc1c1c2c2sccc2c2c1scc2 404154 +c1cnc2c(c1)c1nc3ccccc3nc1c1c2nccc1 404897 +c1ccc2c(c1)nc1c(n2)c2ccccc2c2c1cccc2 405638 +c1ccc2c(c1)nc1-c3c(OCc1c2)ccc1c3cccc1 406380 +c1ccc2c(c1)ccc1c2c2c(cc1)ccc1c2cccc1 407121 +c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cccc1 407866 +c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cccc1 408611 +c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1 409352 +c1ccc2c(c1)[C@@H]1[C@@H]3[C@H]2c2ccccc2[C@@H]3c2c1cccc2 410112 +c1ccc2c(c1)Nc1c(N2)c2ccccc2c2c1cccc2 410853 +c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccccc1 411592 +c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccccc1 412331 +c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccccc1 413070 +c1ccc(cc1)C#Cc1c2ccccc2cc2c1cccc2 413808 +c1ccc(c(c1)C#Cc1ccccc1)C#Cc1ccccc1 414547 +c1cc2ccc3c4c2c(c1)[o+]c1c4c2c([o+]3)cccc2cc1 415296 +c1cc2[o+]c3C=CC=c4[c+]3c3=c2c(c1)[o+]c1=CC=Cc([c+]31)[o+]4 416059 +c1cc2[nH+]c3C=CC=c4[c+]3c3=c2c(c1)[nH+]c1=CC=Cc([c+]31)[nH+]4 416825 +c1cc(C#Cc2ccccc2)nc(c1)C#Cc1ccccc1 417564 +c1cc(C#Cc2ccccc2)cc(c1)C#Cc1ccccc1 418303 +c1cc(C#Cc2ccccc2)cc(c1)C#Cc1ccccc1 419042 +c1cc(C#Cc2ccccc2)[nH+]c(c1)C#Cc1ccccc1 419785 +[OH2+][C@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@]2(C1=CCC2)C)C 420549 +O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC(=C)C2=O)C)C1)C 421319 +O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CCC2)C)O)C 422102 +O=P1c2ccc3c(c2-c2c1ccc1c2cccc1)cccc3 422843 +O=C1c2ccccc2[C@@H](/C/1=C\1/[C@H](O)c2c(C1=O)cccc2)O 423601 +O=C1c2ccccc2O[C@@H]2[C@H]1[C@@H]1[C@H]2Oc2c(C1=O)cccc2 424360 +O=C1[C@H](O)[C@@H]2[C@@]34N1CCC[C@@H]3CCC(=O)N4c1c2cccc1 425121 +O=C1C[C@@]2([C@@]34N1CCC[C@@H]3CCC(=O)N4c1c2cccc1)O 425877 +O=C1CC[C@]2([C@@H](C1)CC(=O)[C@@H]1[C@@H]2CC(=O)[C@]2([C@H]1CCC2)C)C 426650 +O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=C)C2=O)C)C 427417 +O=C1CC[C@H]2CCCN3[C@]2(C(=CC3=O)c2c(N1)cccc2)O 428168 +O=C1CC[C@@H]2[C@]34N1CC[C@]14c4ccccc4N([C@H]1[C@H](O3)C2)C 428931 +O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@H]2O)C)C 429706 +Fc1c(F)c(F)c(c2c1cc1cc3ccccc3cc1c2)F 430447 +Fc1c(F)c(F)c(c2c1cc1c(c2)c(F)c(c(c1F)F)F)F 431194 +F[B-]1(F)n2cc3c(c2[CH+]c2n1cc1c2CCCC1)CCCC3 431942 +Cc1ccc2c(c1)Cc1cc(C)ccc1OP1(O2)NN=CO1 432684 +Cc1c2Cc3c(C)c4c(n3Bn2c2c1cccc2)cccc4 433426 +C\1=C\Nc2ccccc2/N=C/C=C\Nc2c(/N=C1)cccc2 434171 +CN1Cc2ccccc2-c2c1c1cc3OCOc3cc1cc2 434909 +CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 435672 +CN1C(=O)[C@@H]2[C@H](C1=O)C[C@@H]1C(=CC[C@H]3[C@@H]1C(=O)N(C3=O)C)C2 436445 +CC1(C)[C@H]2OBO[C@H]2c2c1cc1[C@@H]3OBO[C@@H]3C(c1c2)(C)C 437206 +CC1(C)[C@@H]2OBO[C@@H]2c2c1cc1[C@H]3OBO[C@H]3C(c1c2)(C)C 437967 +CC1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CCC2)C)C 438734 +C1OCCOc2ccccc2OCCOCCOCCOC1 439465 +C1COc2ccccc2OCCCOc2c(OC1)cccc2 440200 +C1CNc2ccc(cc2)NCCCNc2ccc(NC1)cc2 440937 +C1/N=C/c2ccccc2NCC/N=C/c2c(NC1)cccc2 441678 +Brc1cccc2c1C(C)(C)[C@]1(N2C)C=Cc2c(O1)cccc2 442426 +Brc1cccc2c1C(C)(C)[C@@]1(N2C)C=Cc2c(O1)cccc2 443176 +c1ccc2c(c1)Cc1ccccc1Cc1c(C2)cccc1 443915 +c1ccc2-c3cccc4-c5c(O[BH-](Oc2c1)[n+]34)cccc5 444632 +c1ccc(cc1)C#Cc1ccc(s1)C#Cc1ccccc1 445338 +c1ccc(cc1)C#Cc1ccc(s1)C#Cc1ccccc1 446045 +c1cc2n(c1)[SiH2-2]13[N+](=C2)c2c([N+]3=Cc3n1ccc3)cccc2 446773 +c1cc2[nH]c3ccccc3[c+]3c2c(c1)[nH]c1c3cccc1 447489 +O[P@@]1(=O)Oc2cc3ccccc3cc2-c2c(O1)cccc2 448201 +O[C@H]1C[C@H]2CCN3[C@H]2[C@]2([C@@H]1N(C)c1c2cccc1)CC3=O 448931 +O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2)C)O)C1)C 449670 +O[C@@H]1C[C@@H]2C=CC[N@@]3[C@@H]2[C@@]2([C@H]1N(C)c1c2cccc1)CC3 450406 +O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)O)C 451151 +O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CCC2)C)C 451895 +O=c1[nH]c(=O)c2c1c1c(=O)[nH]c(=O)c1c1c2c(=O)[nH]c1=O 452620 +O=C1[C@H]2C[C@H]3C([C@@H]1C(=O)[C@]1(C2=O)CCC([C@H]1C3)(C)C)(C)C 453357 +O=C1OC(=O)[C@H]2[C@@H]1[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 454085 +O=C1NC(=O)c2c1cc1-c3cccc4c3c(-c1c2)ccc4 454797 +O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 455525 +O=C1NC(=O)[C@@]2([C@@H](C1)[C@@H]1CCc3c([C@H]1CC2)cccc3)C 456255 +O=C1N2Cc3ccccc3CN3[C@H]2[C@@H]2N1COCN2C3=O 456970 +O=C1C[C@@H]2C[C@H](N1)c1c(C32SCCS3)[nH]c2c1cccc2 457691 +O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C 458427 +O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@H]2O1)C)C 459168 +O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[NH2+]CC3)ccc1O)O 459898 +O=C1CC(C)(C)CC2=C1Cc1c(O2)ccc2c1cccc2 460608 +O=C1CC(C)(C)CC2=C1CC1=C(N2)c2c(C1=O)cccc2 461322 +NN1C2=C(CC3=C1CC(C)(C)CC3=O)C(=O)CC(C2)(C)C 462038 +N#C[C+]1c2ccnc[n+]2[B-]([n+]2c1sc1c2cccc1)(F)F 462757 +FC1=C(F)C(=C(C2=c3c(=[BH-][C+]12)c(F)c(c(c3F)F)F)F)F 463483 +C[C@@H]1CCC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CCC2)C)C 464220 +C[C@@H]1C2=C(NC3=C1C(=O)CC(C3)(C)C)CC(CC2=O)(C)C 464941 +CN1c2ccccc2C([C@@]21C=Cc1c(O2)cccc1)(C)C 465654 +CC1(C)CC2(c3c1cccc3)CC(c1c2cccc1)(C)C 466364 +C=C1C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2 467097 +C1Oc2c(O1)cc1-c3cc4ccccc4c[n+]3CCc1c2 467807 +C1C=C2CCC[N@@]3[C@@H]2[C@H](C1)c1[nH]c2c(c1CC3)cccc2 468532 +C/C=C\1/C(=O)C=C2[C@](C1=O)(C)c1c(O2)cc(c(c1O)C)O 469254 +Brc1ccc2c(c1)[C@H]1CN3[C@@H]([C@H]1CO2)Sc1c3cccc1 469976 +c1ccc2c(c1)oc1c2cc2c(c1)c1c([nH]2)cccc1 470690 +c1ccc2c(c1)oc1c2cc2c(c1)[nH]c1c2cccc1 471368 +c1ccc2c(c1)c1cc3[nH]c4c(c3cc1[nH]2)cccc4 472049 +c1ccc2c(c1)[C@@H]1c3c([C@H]2c2c1cnnc2)cccc3 472733 +c1ccc2c(c1)[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 473417 +c1ccc2c(c1)[C@@H]1OO[C@H]2c2c1cc1c(c2)cccc1 474101 +c1ccc2c(c1)[C-]=C=C=[C-]c1c([C-]=C=C=[C-]2)cccc1 474790 +c1ccc2c(c1)O[B-]1(O2)n2cccc2[CH+]c2n1ccc2 475472 +c1ccc2c(-c3cc4Cc5c(-c4cc3C2)cccc5)c1 476149 +c1ccc(cc1)C#CC#CC#CC#Cc1ccccc1 476820 +c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2 477493 +c1cc2c(s1)c1cc3ccc4c(c3cc1cc2)scc4 478168 +[SiH3]C#Cc1c2ccccc2c(c2c1cccc2)C#C[SiH3] 478851 +Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C 479548 +O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C 480251 +O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2)C)C1)C 480951 +O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C 481656 +O=C1c2ccccc2[C@](c2c1ccc1c2nc[nH]1)(C)O 482336 +O=C1c2ccccc2N/C/1=C\1/Nc2c(C1=O)cccc2 483014 +O=C1c2ccccc2C/C/1=C\1/Cc2c(C1=O)cccc2 483692 +O=C1c2ccccc2C(=O)c2c1c1[nH]c(=O)[nH]c1cc2 484374 +O=C1c2cccc3c2c([C@]21CC[C@H]1[N@@]2CCC1)ccc3 485059 +O=C1[C@@H]2[C@@H]3C(=O)c4c([C@@H]3[C@@H]2c2c1cccc2)cccc4 485756 +O=C1O[C@H]2[C@@H](C1)[C@](C)(O)[C@H]1[C@@]3(CC2)C[C@@H](CC1)[C@H](C3)C 486467 +O=C1OCCOC(=O)c2c(-c3c1cccc3)cccc2 487141 +O=C1OCC2=C[C@@H]3[C@@H]4[C@](C2=C1)(C)CCC[C@]4(C)C(=O)O3 487838 +O=C1Nc2c(/C/1=C/1\C(=O)Nc3c1cccc3)cccc2 488518 +O=C1NCCSSCCC(=O)N2[C@H](C(=O)NC1)CCC2 489196 +O=C1NC(=O)c2c3c1ccc1c3c(cc2)C(=O)NC1=O 489877 +O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C 490577 +O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C 491274 +O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2 491968 +O=C1CC(C)(C)CC2=C1CC1=C(O2)CC(CC1=O)(C)C 492649 +O=C1CC(C)(C)CC2=C1CC1=C(N2)CC(CC1=O)(C)C 493330 +O=C1CC(C)(C)CC(=O)C21CNc1c(C2)c(=O)[nH]cn1 494013 +O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C 494711 +O=C1C=C[C@H]2[C@]3(C1)CCN([C@H]2Cc1c3c(O)ccc1)C 495399 +O=C1C(=O)c2ccccc2-c2c1cc1c(C)n[nH]c1n2 496078 +O1[Si@@H]2O[Si@@H]3O[Si@@H]4O[Si@H]1O[Si@@H]1O[Si@H](O2)O[Si@H](O3)O[Si@@H](O1)O4 496800 +O1[C@@H]2[C@@H]3[C@H]([C@H]1c1c2cccc1)[C@@H]1O[C@H]3c2c1cccc2 497510 +N=C1C[C@@H]2[C@@H]([C@@]3([C@@H]1CCCC3)C)CC[C@]1([C@H]2CCC1)C 498212 +N1=[PH2]N=P2(N=[PH2]1)Oc1ccccc1-c1c(O2)cccc1 498897 +N#CC1=C2Cc3ccccc3C=C2C(C1=O)(C#N)C#N 499577 +F[B-]1(F)n2c(cc3c2ccs3)[N-]c2n1c1ccsc1c2 500258 +F[B-]1(F)n2c(cc3c2cco3)[CH+]c2n1c1ccoc1c2 500942 +Clc1ccc2c(c1)C[C@H]1[C@@H](O2)[C@@H](O)c2c(C1)cccc2 501634 +Cl[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2)C)C1)C 502336 +Cc1ccc2c(c1)Cc1cc(C)ccc1OP(=O)(O2)[O-] 503016 +Cc1ccc2c(c1)CN1CCN2Cc2c1ccc(c2)C 503690 +Cc1ccc(c2-c3c4c(-c12)c(C)ccc4ccc3C)C 504367 +Cc1cc(=O)c2c(o1)cc1c(c2O)[C@@H](O)[C@@H]2[C@H](C1=O)O2 505062 +Cc1c(I)c(c2n1[B-](F)(F)n1c([CH+]2)c(c(c1C)I)C)C 505750 +C[Si]1(C)[Si@@H]2[Si](C)(C)[Si]([Si@H]([Si]1(C)C)[Si]([Si]2(C)C)(C)C)(C)C 506466 +C[N@H+]1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)ccc1 507176 +C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CCC2)C 507872 +C[C@H]1CC[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3 508577 +C[C@H]1CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@](C3)(C(=O)C1)C)C 509279 +C[C@H]1CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@](C3)(C(=N)C1)C)C 509981 +C[C@H]1CCCC(=O)N(C)/C=C\CC[C@@H](C(=O)OCC1)C 510666 +CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)ccc1 511363 +CN1CC(=O)N2[C@@H](C1=O)Cc1c(C2)[nH]c2c1cccc2 512048 +CC1(C)c2ccccc2N[C@]21C=Cc1c(O2)cccc1 512725 +C=C1C(=O)O[C@H]2[C@H]1C[C@]1(O)O[C@@H](C[C@H]1C)C[C@](C2)(C)O 513427 +Brc1ccc2c(c1)c1ccccc1c1c2ccc(c1)Br 514102 +Brc1c(Br)c(c2n1[B-](F)(F)n1c([CH+]2)c(c(c1Br)Br)Br)Br 514798 +c1ccc2c(c1)[nH]c1c2CC[N@@]2[C@@H]3[C@H]1C[C@H](C2)CC3 515498 +c1ccc2c(c1)[C@@H]1[NH+]=C3[C@@]2(SC=C3)c2c1cccc2 516155 +c1cc2n3c1[CH+]c1ccc4n1[BH-]3n1c([CH+]2)ccc1[CH+]4 516814 +c1cc2ccc3c4c2c(c1)c1O[BH2-]Oc1c4ccc3 517459 +c1cc2c(s1)c1sc3c(c1cc2)ccc1c3scc1 518101 +c1cc2Cc3c4c2c(c1)c1ccccc1c4ccc3 518744 +c1cc2-c3ccccc3C3c2c(-c2ccccc32)c1 519386 +Oc1ccc2c(c1)c1c([nH]2)ccc2c1C(=O)NC2=O 520033 +Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C 520690 +Oc1cc2OC(C)(C)C=Cc2c2c1C=CC(O2)(C)C 521334 +O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cccc2 521992 +O[C@@H]1[C@@H]2O[C@H](C)[C@H](O[C@H]2C[C@@H]2[C@@H]1O[C@@H](C)[C@@H](O2)C)C 522676 +O=c1c2ccccc2cc2n1ccc1c2cccc1 523313 +O=c1c2=CCCNn2c2=NCc3c(Cn12)cccc3 523954 +O=S1(=O)N[C@@]2(c3c1cccc3)CCc1c2cccc1 524600 +O=C1c2ccccc2[C@]2(N1CCc1c2cccc1)O 525243 +O=C1c2ccccc2[C@@]2(N1CCc1c2cccc1)O 525886 +O=C1c2ccccc2C(=O)c2c1ccc1c2[nH]cn1 526529 +O=C1OP2(c3c1cccc3)OC(=O)c1c2cccc1 527171 +O=C1OC(C)(C)OC(=O)C21CCC1(CC2)OCCO1 527816 +O=C1Nc2c(/C/1=C/C#Cc1ccccc1)cccc2 528458 +O=C1NC(=O)c2c1cc1SC(=C3SC=CS3)Sc1c2 529102 +O=C1C[C@H]2[C@H](O1)[C@H]1O[C@]1(C)CC[C@@H]1[C@]([C@@H](C2)O)(C)O1 529781 +O=C1CC[N@]2N1CC1(C2)C(=O)c2c(C1=O)cccc2 530429 +O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cccc2 531084 +O=C1C=C[C@H]2[C@]3(C1)CCN([C@H]2Cc1c3cccc1)C 531737 +O=C1C=C2OC(C)(C)CC[C@@]32C(=O)[C@H]1C(C)(C)CC3 532392 +O1CCOCCOc2c(OCCOCC1)cccc2 533026 +O1CCOCCO[P@@H]2=N[PH2]=N[P@@H](=N2)OCCOCC1 533677 +NC1=NC2(CO1)c1ccccc1Oc1c2cccc1 534319 +N1C[C@@H]2[C@H](C1)[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 534979 +N#Cc1cnc2-c3[nH]c4c(c3CCc2c1)cccc4 535622 +N#Cc1c(N)c(C#N)cc2c1-c1ccccc1CC2 536263 +N#CC1(C#N)[C@@H]2C[C@H](C1(C#N)C#N)c1c2cccc1 536916 +Fc1c(C#Cc2ccncc2)c(F)c(c(c1F)F)F 537557 +F[B-]1(F)Nc2ccccc2-c2[n+]1c1ccccc1o2 538202 +ClP1(=NP2(=NP(=N1)(Cl)Cl)NCc1c(O2)cccc1)Cl 538853 +Cc1nc2sc3c(c2c2c1c(=O)[nH]cn2)CCCC3 539504 +Cc1ccc2c(c1)Cc1cc(C)ccc1OP(=O)O2 540146 +Cc1ccc2c(c1)CN1CN2Cc2c1ccc(c2)C 540787 +Cc1cc(c2n1[B-](F)(F)n1c([C+]2C)c(cc1C)C)C 541437 +Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1 542083 +Cc1c(C)ccc2c1c1c(ccc(c1C)C)o[pH]o2 542726 +C[C@]12CCC[C@H]2[C@H]2[C@H](CC1)[C@@]1(C)CC[C@H]3[C@]1(CC2)C3 543397 +C[C@]12CCC[C@H]2[C@H]2[C@H](CC1)[C@@]1(C)CCCCC1=CC2 544057 +C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C 544719 +C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C 545382 +C[C@]12C=CC[C@H]2[C@H]2[C@H](CC1)[C@@]1(C)CCCCC1=CC2 546043 +C[C@H]1CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C 546711 +C[C@@]12CCC[C@@H]2[C@@H]2[C@@H](CC1)[C@]1(C)CCCCC1=CC2 547374 +C[C@@H]1CC[C@@H]2[C@@]34[C@H]1CC[C@@](OO3)(O[C@H]4OC[C@@H]2C)C 548045 +CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2CC=C4)ccc1 548703 +CN1CCOCc2c(-c3c(C1)cccc3)cccc2 549342 +CC1=CCC[C@H]2[C@@H]1[C@H]1[C@@H]2C(=O)[C@@]2(O1)[C@H](C)COC2=O 550013 +C=C1CC[C@H]2[C@@](C1)(C)CC[C@@H]1[C@@]2(C)COC(O1)(C)C 550675 +C1C[C@@H]2CCn3c4[C@@H]2[N@@](C1)CCc4c1c3cccc1 551329 +c1cnc2c(n1)c1nccnc1c1c2nccn1 551966 +c1ccc2c(c1)nc1c(n2)ccc2c1cccc2 552573 +c1ccc2c(c1)ccc1c2c2ccccc2cc1 553178 +c1ccc2c(c1)cc1c(c2)ccc2c1cccc2 553785 +c1ccc2c(c1)cc1c(c2)cc2c(c1)cccc2 554394 +c1ccc2c(c1)c1ccccc1c1c2cccc1 554999 +c1ccc2c(c1)c1ccc3c(c1cc2)cccc3 555606 +c1ccc2c(c1)[C@@H]1CNc3c([C@H]1CN2)cccc3 556222 +c1ccc2c(c1)Oc1ccccc1[C@H]1N2CC=C1 556832 +c1ccc2c(c1)O[C@@]1(CC2)Cc2c(O1)cccc2 557445 +c1ccc2c(c1)O[BH-]1[BH-](O2)Oc2c(O1)cccc2 558062 +c1ccc2-c3nc4ccccc4cc3CCc2c1 558666 +c1ccc2-c3[nH]c4c(c3CC=Nc2c1)cccc4 559276 +c1ccc(cc1)C#Cc1ccc2c(c1)cccc2 559882 +[SiH2]1O[Si@@H]2O[SiH2]O[Si@H](O1)O[Si@@H]1O[SiH2]O[Si@H](O2)O[SiH2]O1 560529 +[NH2+]1CCOCCOCC[NH2+]CCOCCOCC1 561144 +Oc1cccc2c1C(=O)c1c(C2=O)cccc1O 561751 +Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)cco2 562360 +O[C@@H]1c2ccccc2N2[C@@]3([C@H]1C=CO3)CCC2=O 562980 +OCC#CC(=C(C#CCO)C#CCO)C#CCO 563584 +O=c1ccc2c(o1)c1CCCN3c1c(c2)CCC3 564192 +O=c1ccc2c(o1)c1C=CC(Oc1cc2O)(C)C 564801 +O=[N+]1C(C)(C)C=C(C1(C)C)C#Cc1ccccc1 565414 +O=C1c2ccccc2[C@@H]2C1=Cc1ccccc1O2 566024 +O=C1c2ccccc2C(=O)C21CC[C@H]1[N@@]2CCC1 566639 +O=C1c2ccccc2-c2c1c1ccccc1cc2 567244 +O=C1OC[C@@]23C(=C1)C[C@@]1(C=C2)C(=CC(=O)OC1)C3 567868 +O=C1OCC[C@H]2C1=CC[C@@H]1[C@]2(C)CCCC1(C)C 568487 +O=C1NCC21c1ccccc1Oc1c2cccc1 569091 +O=C1NC(=O)[C@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl 569730 +O=C1N(C)c2c([C@]31CC[C@H]1[N@@]3CCC1)cccc2 570355 +O=C1C[C@H]2[C@H](O1)[C@H]1O[C@]1(C)CC/C=C(/[C@@H](C2)O)\C 570989 +O=C1C[C@@H]2[C@@H](O1)[C@@H]1O[C@@]1(C)CC/C=C(/[C@H](C2)O)\C 571626 +O=C1CO[C@]2(CN1)OC[C@@H]1[C@H](C2=O)OC(O1)(C)C 572249 +O=C1CCC[C@]2([C@H]1[C@@]1(C)CCOC(=O)[C@@H]1CC2)C 572874 +O=C1CCC[C@H]2N1CCc1c2[nH]c2c1cccc2 573485 +O=C1CCC[C@H]2N1CC[C@@]12CNc2c1cccc2 574097 +O=C1CCC[C@@H]2N1CCc1c2[nH]c2c1cccc2 574709 +O=C1CC(C)(C)CC(=O)C21CNc1c(C2)cn[nH]1 575323 +O=C1C=C[C@]2([C@@H](C1)C)Oc1c(C2=O)cccc1Cl 575942 +O1CCOCCOCCOCCOCCOCC1 576540 +N=C1C(=N)[C@@H]2c3c([C@H]1c1c2cccc1)cccc3 577158 +N1CCOCCOCCOCCOCCOCC1 577755 +N#Cc1c(C#N)ccc2c1[n-]c1[n+]2cccc1C 578366 +N#CC1=C(N)Oc2c(C1)c(=O)oc1c2cccc1 578976 +N#CC(=C1c2ccccc2-c2c1cccc2)C#N 579583 +Ic1c[n+]2c3ccccc3[nH]c2c2c1cccc2 580192 +Fc1cc(F)c(c(c1F)[I-2][H][n+]1ccccc1)F 580807 +Fc1c(F)cc(c(c1C#Cc1ccccc1)F)F 581414 +F[B-]1(F)n2cccc2[CH+]c2n1c1ccccc1c2 582026 +F[B-]1(F)n2cc(c(c2[CH-]c2n1cc(c2C)C)C)C 582642 +F[B-]1(F)n2c(Cl)c(cc2[CH+]c2n1c(Cl)c(c2)Cl)Cl 583264 +F[B-]1(F)n2c(Br)c(cc2[CH+]c2n1c(Br)c(c2)Br)Br 583890 +FC1(F)c2ccc3c(c2C(C1(F)F)(F)F)ccs3 584505 +Cn1c2nc3ccccc3cc2c(=O)n(c1=O)C 585113 +Cn1c2Oc3ccccc3Cc2c(=O)n(c1=O)C 585720 +Cl[SiH-2]12(Oc3[n+](O2)cccc3)Oc2[n+](O1)cccc2 586342 +Cc1nc2cc[n-][n+]2c2-c3c(CCc12)cccc3 586956 +Cc1n[nH]c2c1cc1CCc3c(-c1n2)cccc3 587565 +Cc1n[nH]c2c1cc1-c3ccccc3CCc1n2 588172 +Cc1ccc2c3c1-c1cnncc1-c3c(cc2)C 588779 +Cc1ccc2c(c1)cc1c(n2)[nH]c2c1cccc2 589389 +Cc1ccc2c(c1)CN1CN2Cc2c1cccc2 589994 +Cc1cc2nc3-c([nH]c2cc1C)nc(=O)[nH]c3=O 590608 +Cc1cc(c2n1[BH-](F)n1c(C)cc(c1[C+]2C)C)C 591224 +Cc1cc(c2n1[B-](F)(F)n1c([CH-]2)c(cc1C)C)C 591842 +Cc1cc(c2n1[B-](F)(F)n1c([CH+]2)c(cc1C)C)C 592460 +Cc1c2CCc3c(-c2nc2[n+]1[n-]cc2)cccc3 593072 +C[Si](C#Cc1ccc(cc1)C#C[Si](C)(C)C)(C)C 593687 +C[Si](C#Cc1ccc(cc1)C#C[Si](C)(C)C)(C)C 594304 +C[C@]12c3ccc4[C@@]2(C)c(ccc1ccc3)ccc4 594920 +C[C@]12CCC[C@H]2[C@H]2[C@H](CC1)c1ccccc1CC2 595540 +C[C@H]1CC[C@]23[C@H](C1)C(C)(C)CCC[C@]2(C3(Cl)Cl)C 596167 +C[C@H]1CCC[C@]2([C@H]1CC[C@]13[C@@H]2C[C@H](CC1)C=C3)C 596800 +C[C@@H]1Oc2ccccc2-c2c(O[C@H]1C)cccc2 597413 +C[C@@H]1CCC[N@@H+]2[C@@H]1c1oc3c(c1CC2)cccc3 598034 +CN1c2ccccc2N2[PH2]1N(C)c1c2cccc1 598643 +CN1CC[C@@H]2[C@H]1c1c(OC2)ccc2c1cccc2 599258 +CN1CCOCc2c(-c3c(C1)cccc3)csc2 599864 +CN1CCC[C@]21C(=O)c1c3c2cccc3ccc1 600474 +CC1c2cc(C)ccc2N(c2c1cc(C)cc2)C 601081 +CC1=[N+]2C(=Cc3n([B-]2(F)F)c(C)cc3C)C(=C1)C 601701 +CC1=Cc2cc(C)c3c([n+]2[B-](O1)(F)F)nccc3 602317 +CC1(C)COC2=[N+]1[BH-]1CC[BH-]2C2=[N+]1C(C)(C)CO2 602942 +CC(C#Cc1cccc(c1)C#CC(O)(C)C)(O)C 603551 +C1[C@@H]2C[C@@H]3[C@@H]4[C@H]1[C@@H]1[C@]5(C2)[C@H]3[C@@H]2[C@H](C4)[C@H]1C[C@H](C5)C2 604214 +C1NCCOCCOCCNCCOCCOC1 604811 +C1CSC2=C(S1)S/C(=C/1\SC3=C(S1)SCCS3)/S2 605427 +C1=C[C-]=C=C[C-]=C=C[C-]=C=C[C-]=C=C[C-]=C=C[C-]=1 606062 +C1=CSC(=C2c3cccnc3-c3c2cccn3)S1 606670 +C1=CSC(=C2Sc3c(S2)cc2c(c3)nccn2)S1 607283 +C1=CS/C(=C\2/SC3=C(S2)S/C(=C/2\SC=CS2)/S3)/S1 607909 +C/C/1=C\CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2 608551 +Brc1c2cccc3c2c2c(c1Br)cccc2cc3 609158 +c1ccc2c(n1)c1ncccc1c1c2[nH]cn1 609767 +c1ccc2c(c1)nc1c(n2)[nH]c2c1cccc2 610344 +c1ccc2c(c1)ccc1c2[cH-]c2[n+]1cccc2 610923 +c1ccc2c(c1)cc1c(c2)sc2c1cccc2 611497 +c1ccc2c(c1)cc1c(c2)[nH]c2c1cccc2 612075 +c1ccc2c(c1)c1ccccc1c1c2c[nH]c1 612650 +c1ccc2c(c1)c1ccccc1c1c2[nH]cn1 613225 +c1ccc2c(c1)c1[nH]c3c(c1cc2)cccc3 613802 +c1ccc2c(c1)P1(OC2)OCc2c1cccc2 614376 +c1ccc2c(c1)O[B-]1(O2)Oc2c(O1)cccc2 614956 +c1ccc2c(c1)N1CN(C2)c2c(C1)cccc2 615532 +c1ccc2c(c1)C=[N+]1[BH-](O2)Oc2c1cccc2 616114 +c1ccc2c(-c3cc4cccc[n+]4cc3C2)c1 616690 +c1ccc2[n+](c1)O[SiH2-2]1(O2)Oc2[n+](O1)cccc2 617279 +c1ccc2-c3sc4c([n+]3[BH2-]Oc2c1)cccc4 617861 +c1ccc2-c3oc4c([n+]3[BH2-]Oc2c1)cccc4 618443 +c1ccc2-c3nc4c(n3CNc2c1)cccc4 619016 +c1ccc2-c3cc4c(n3CCc2c1)cccc4 619589 +c1ccc(cc1)[I+]c1ccc2c(c1)cccc2 620164 +c1ccc(cc1)C#Cc1cccc2c1nsn2 620736 +c1ccc(cc1)C#C[SiH2]C#Cc1ccccc1 621312 +c1cc2c(s1)c1c([nH]2)c2c(s1)c1c([nH]2)ccs1 621899 +[BH2-]1Oc2c(O1)c1ccccc1c1c2cccc1 622479 +Oc1cccc2c1C(=O)c1ccccc1C2=O 623051 +Oc1ccc2c3c1ccc1c3c(cc2)ccc1 623623 +Oc1ccc2c(c1)C(=O)c1c(C2=O)cccc1 624199 +O[C@H]1CN2[C@@H](C1)C(=O)Nc1c(C2=O)cccc1 624784 +OC1=C[C@H]2[C@@H]([C@H](C1)C)C(=O)C=CC12OCCO1 625374 +OC1=CC(=O)[C@@]2(C(=C1)Oc1c2c(O)ccc1)C 625957 +O=c1[nH]c(=O)c2c(c3c1cccc3)cccc2 626534 +O=CC#CC1c2ccccc2-c2c1cccc2 627105 +O=C1c2ccccc2-c2c3c1cccc3n[nH]2 627680 +O=C1c2ccccc2-c2c3c1cccc3[nH]n2 628255 +O=C1OC[C@H]2[C@H]1Cc1cc3OCOc3cc1C2 628834 +O=C1OC[C@@H]2[C@@H]1Cc1cc3OCOc3cc1C2 629415 +O=C1Nc2c([C@]31CC[C@H]1[N@@]3CCC1)cccc2 629999 +O=C1Nc2c([C@@]31CC[C@@H]1[N@]3CCC1)cccc2 630584 +O=C1Nc2c(Nc3c1cccn3)nccc2C 631155 +O=C1NC(=O)[C@]23[C@@]1([C@H]1C=C[C@@H]3O1)[C@@H]1C=C[C@H]2O1 631760 +O=C1C[C@H]2[C@H](O1)[C@H]1O[C@]1(C)CC/C=C(/CC2)\C 632354 +O=C1C[C@@H]2[C@@](N1)(C)OC1=C2C(=O)CC(C1)(C)C 632944 +O=C1CC[N@]2[C@H]3N1CC[N@@]1[C@H]3[N@@](CC2)CCC1 633536 +O=C1CC[C@H]2N1CCc1c2[nH]c2c1cccc2 634114 +O=C1CCCC2=C1C[C@H]1C(=O)CCC[C@@]1(O2)O 634697 +O=C1CCCC2=C1C(=O)c1ccccc1C2=O 635271 +O=C1CC(C)(C)Cc2c1cc1c(C)n[nH]c1n2 635849 +O=C1CC(C)(C)CC2=C1Cc1c(N2)n[nH]c1C 636428 +Nc1cccc2c1Oc1ccccc1C2(C)C 636998 +N#Cc1cc2CCc3c(-c2[nH]c1=O)cccc3 637574 +N#C[C@@H]1CCN([C@]21C(=O)Nc1c2cccc1)C 638156 +N#CC1=C(N)Oc2c(C1)ccc1c2cccc1 638730 +N#CC1=C(N)Oc2c(C1)c1ccccc1cc2 639304 +N#CC1=C(N)OC2=C(C1)c1ccccc1CC2 639879 +Cc1sc2c(c1C)c1nc[nH]c(=O)c1c(n2)C 640457 +Cc1csc2c1c1c(cc2)sc2c1cccc2 641030 +Cc1ccc[n+](c1)[H][O-]c1c(Cl)cccc1Cl 641612 +Cc1cc(c2n1[BH2-]n1c(C)cc(c1[C+]2C)C)C 642196 +Cc1c[n+]([O-])c2c(c1)CC[C@H]1[C@@H]2OC(O1)(C)C 642787 +Cc1[nH]nc2-c3ccccc3S(=O)(=O)N(c12)C 643367 +C[SiH]1[Si](C)(C)[Si](C)(C)[Si]([Si]([Si]1(C)C)(C)C)(C)C 643969 +C[SiH-]12Sc3c(N1Cc1[n+]2cccc1)cccc3 644555 +C[N@@H+]1CCc2c(C1)[nH]c1c2C(=O)CC(C1)(C)C 645143 +C[N@@H+]1CCC=C2[C@H]1Cc1c[nH]c3c1c2ccc3 645727 +C[C@]12C=C[C@H](c3c1cccc3)c1c2cccc1 646307 +C[C@H]1CC[C@@]2([C@@H]3[C@@]1(O)OOC([C@@H]3CC2)(C)C)C 646905 +CN1CCC=C2[C@H]1Cc1c[nH]c3c1c2ccc3 647483 +CC1(C)Oc2ccccc2-c2c(O1)cccc2 648056 +CC1(C)CCc2c(O1)ccc1c2oc(=O)cc1 648631 +CC1(C)CCC[C@]2([C@H]1CCc1c2cccc1)C 649210 +CC1(C)CCC[C@@]2([C@@H]1CCc1c2cccc1)C 649791 +CC#Cc1ccccc1C#Cc1ccncc1 650359 +C1C[C@H]2[C@@H](O1)c1c(NC2)ccc2c1cccc2 650942 +C1C[C@@H]2CCC[C@H](C1)[B@@-]12C=Cc2[n+]1cccc2 651532 +C1CC[C@@H]2[N@@](C1)CCc1c2[nH]c2c1cccc2 652116 +Brc1cc2C[C@H]3CCN(c2c2c1cccc2)O3 652693 +Brc1cc2CCc3ccc(CCc1cc2)cc3 653265 +n1ncc2-c3c4c(-c2c1)cccc4ccc3 653839 +n1cc2ccc3c4c2c(c1)ccc4c[nH+]c3 654382 +c1nc2ccc3c4c2c(n1)ccc4ncn3 654921 +c1ccc2c(c1)c1sc3c(c1s2)cccc3 655462 +c1ccc2c(c1)c1cc[nH]c1c1c2cc[nH]1 656009 +c1ccc2c(c1)c1[se]c3c(c1[se]2)cccc3 656556 +c1ccc2c(c1)c1N3CC[C@@H](O3)Cc1cc2 657104 +c1ccc2c(c1)[nH]c1-c3cccn3CCc21 657647 +c1ccc2c(c1)[C@H]1Cc3c([C@H]1C2)cccc3 658196 +c1ccc2c(c1)[C@@H]1[C@H]3[C@@H]1[C@@H]2c1c3cccc1 658756 +c1ccc2c(c1)C[C@@H]1N2Cc2c1cccc2 659300 +c1ccc2c(c1)C1=Cc3c(C1=C2)cccc3 659843 +c1ccc2[n+](c1)[BH2-]Cc1[n+]([BH2-]C2)cccc1 660398 +c1ccc2-c3c4c(-c2c1)cccc4ccc3 660939 +c1ccc2-c3c([SiH2]c2c1)c1c([nH]3)cccc1 661489 +c1ccc(cc1)C#CC#Cc1ccccc1 662027 +c1ccc(cc1)C#CC#Cc1ccccc1 662564 +c1cc2ccc3c4c2c(c1)ccc4ccc3 663103 +c1cc2c(s1)ccc1c2ccc2c1ccs2 663642 +c1cc2c(s1)c1ccc3c(c1cc2)scc3 664185 +[nH]1cc2c(c1)SC(=C1Sc3c(S1)c[nH]c3)S2 664737 +[O-]N1/C(=C\2/C=N[NH+]=C2)/[N+](=O)C(C1(C)C)(C)C 665302 +[O-]/C=c/1\[n+]2ccccc2n2c1cccc2=O 665848 +S=c1[nH]c2-c3[nH]c(=S)[nH]c3SSSSc2[nH]1 666400 +S=C1N2CNCN3[C@H]2[C@@H]2N1CNCN2C3=S 666954 +Oc1cccc2c1nc1c(O)cccc1c2 667493 +O[C@@H]1c2ccccc2[C@H](c2c1cccc2)O 668039 +O[C@@H]1c2ccccc2C=Cc2c1cccc2 668580 +O[C@@H]1NC(=O)c2c1cc1C(=O)N[C@@H](c1c2)O 669133 +O=c1oc2ccccc2c2c1N=CCC=C2 669671 +O=c1oc2ccccc2c2c1CCCCC2 670207 +O=c1c2ccccc2ccc2c1cccn2 670743 +O=c1[nH]c(=O)c2c1sc1c(=O)[nH]c(=O)c1s2 671294 +O=c1[nH]c(=O)c2c1cc1c(=O)[nH]c(=O)c1c2 671847 +O=S1(=O)c2ccccc2Nc2c1cccc2 672386 +O=P1c2ccccc2SSc2c1cccc2 672923 +O=P1Oc2ccccc2-c2c(O1)cccc2 673465 +O=C1c2ccccc2OCc2c1cccc2 674002 +O=C1c2ccccc2CCc2c1cccc2 674538 +O=C1c2ccccc2CCC[C@]21NN=CC2 675078 +O=C1c2ccccc2CCC[C@@]21NN=CC2 675619 +O=C1c2ccccc2C(=O)c2c1cccc2 676158 +O=C1c2ccccc2C(=C)c2c1cccc2 676697 +O=C1NC[C@H]2[C@@H](c3c1[nH]c1c3cccc1)N2 677249 +O=C1NCC(=O)NCC(=O)NCC(=O)NC1 677790 +O=C1NC2(CCCCC2)Oc2c1cccc2 678328 +O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1O[C@H]2c2c1cccc2 678887 +O=C1N2c3ccccc3[C@@H]([C@@H]2NC1(C)C)O 679437 +O=C1N2COCN3[C@H]2[C@@H]2N1COCN2C3=O 679985 +O=C1N2CNCN3[C@H]2[C@@H]2N1CNCN2C3=O 680533 +O=C1CSc2c(CN1)c1c(n2C)cccc1 681073 +O=C1CC[C@H]2C(=CC[C@@H]3[C@H]2C(=O)NC3=O)N1 681630 +O=C1CCCC2=C1CC1=C(O2)CCCC1=O 682171 +O=C1CCCC2=C1CC1=C(N2)CCCC1=O 682712 +O=C1CC(C)(C)Cc2c1cc1cn[nH]c1n2 683255 +O=C1CC(C)(C)CC2=C1CC=C1N2CCS1 683797 +O=C1C=C[C@]2(C=C1)CCOc1c2cccc1 684341 +O=C1C(=O)C2=C(c3c1cccc3)OCCC2 684883 +Nc1ncc2c(n1)Nc1ccccc1C=N2 685421 +Nc1cc2cccc3c2c(c1)C(=O)NC3=O 685962 +NC1=CCc2c(O1)c1ccccc1oc2=O 686501 +N1=C/C(=c\2/o[n-]/c(=C\3/[N-]ON=C3)/o[n-]2)/[N-]O1 687064 +N#Cc1ccccc1C#Cc1ccccc1 687599 +N#C[C@]12CON([C@@H]2c2c(OC1)cccc2)C 688147 +N#CC1=C(N)OC2=C(C1)C(=O)CC(C2)(C)C 688694 +N#CC(=c1ccc(=C(C#N)C#N)cc1)C#N 689237 +N#CC(=C1c2ccsc2-c2c1ccs2)C#N 689778 +N#CC(=C1c2ccccc2C(=O)C1=C)C#N 690322 +Fc1cc2OC[C@@H](n3c2c(c1)c(=O)cc3)C 690869 +Fc1c(F)c(F)c2c(c1F)ccc(c2F)F 691410 +F[B-]1(F)[NH+]=Cc2c(O1)ccc1c2cccc1 691957 +F[B-]1(F)OC=Cc2[n+]1c1ccccc1nc2 692501 +F[B-]1(F)OC=Cc2[n+]1c1ccccc1cc2 693045 +Clc1cn2c(c1)[CH+]c1n([B-]2(F)F)cc(c1)Cl 693597 +Clc1ccc2c(c1)Nc1ccccc1CC2 694137 +Clc1ccc2c(c1)N=Cc1c(O2)nccc1 694679 +Clc1ccc2c(c1)N=Cc1c(N2)cccc1 695221 +Clc1ccc2c(c1)C=Nc1c(O2)cccc1 695763 +Cc1nc(C)cc(c1)C#Cc1ccccc1 696302 +Cc1cn2c(c1)[CH-]c1n([B-]2(F)F)cc(c1)C 696852 +Cc1ccn2c1[CH+]c1c(C)ccn1[B-]2(F)F 697398 +Cc1ccc2n1[B-](F)(F)n1c([CH+]2)ccc1C 697946 +Cc1ccc2c(n1)oc1c(c2=O)cccc1 698486 +Cc1ccc2c(c1)cc1c([o+]2)ccc(c1)C 699030 +Cc1ccc2c(c1)[PH-]=c1c(=[O+]2)ccc(c1)C 699580 +Cc1ccc2c(c1)C(C)(C)[C@@H](CC2(C)C)C 700129 +Cc1cc[n+]2c(-c3cccc[n+]3CCC2)c1 700673 +Cc1cc(c2n1[BH2-]n1c(C)cc(c1[CH+]2)C)C 701223 +Cc1cc(c2n1[B-](F)(F)n1c([CH-]2)ccc1)C 701773 +Cc1cc(C#Cc2cccnc2)nc(n1)N 702311 +C[Si@@H]1[Si](C)(C)[Si](C)(C)[Si@H]([Si]([Si]1(C)C)(C)C)C 702881 +C[N+]1(C)Cc2c([B-]31OBOBO3)cccc2 703432 +C[C@]12CCC[C@@]2(C)[C@H]2[C@]3(CC1)C[C@@H]3CCC2 703992 +C[C@H]1N=C2C[C@@H]3[C@H](C[C@@]2(OC1=O)C)C3(C)C 704552 +C[C@H]1CCCc2c1cc(O)c1c2cccc1 705093 +C[C@H]1CCC[C@]2([C@H]1CCc1c2cccc1)C 705641 +C[C@H]1CCC[C@]2([C@H]1CCC1=C2CCCC1)C 706190 +C[C@@H]1C[C@H](O)[C@@]23[C@H]([C@H]1C)CCC=C3COC2 706751 +C[C@@H]1CCC[C@@]2([C@@H]1CCc1c2cccc1)C 707302 +C[C@@H]1CCC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CCC1)C 707863 +C[C@@H]1CCC[C@@]2(C1)N(C)C(=O)[C@H]1[N@@]2OCC1 708422 +CC1N(C)c2cccc3c2c(N1C)ccc3 708961 +CC1(C)c2ccccc2Oc2c1cccc2 709498 +CC1(C)Sc2c(S1)cc1c(c2)SC(S1)(C)C 710043 +CC1(C)O[C@H]2[C@@H](O1)CO[C@H]1[C@@H]2OC(O1)(C)C 710608 +CC1(C)O[C@@H]2[C@H](O1)CO[C@@H]1[C@H]2OC(O1)(C)C 711169 +CC1(C)OC[C@H]2[C@@H](O1)[C@@H]1OC(O[C@@H]1O2)(C)C 711731 +C=C1c2ccccc2C=Cc2c1cccc2 712268 +C1Cc2ccc(cc2)CCc2ccc1cc2 712805 +C1C[C@H]2[C@@H](N1)c1ccccc1N1[C@@H]2CCC1 713358 +C1C[C@H]2C[C@@H]1c1c2cc2c(c1)[C@@H]1CC[C@H]2C1 713917 +C1C[C@@H]2c3c([C@H]1c1c2cccc1)cccc3 714465 +C1CN[P@@]2(=N[PH2]=N[P@]3(=N2)NCCCO3)OC1 715018 +C1CNCC[N@]2CNC[C@@H]2CNCCNC1 715562 +C1CC[C@]2(OC1)OCCC1(C2)SCCCS1 716104 +C1=C[C@@H]2c3c([C@H]1c1c2cccc1)cccc3 716655 +c1ccc2c(c1)nc1c(n2)[C@@H]2C[C@H]1cc2 717204 +c1ccc2c(c1)c1ccccc1o[pH]o2 717711 +c1ccc2c(c1)Sc1ccccc1C=N2 718217 +c1ccc2c(c1)Oc1ccccc1C=N2 718723 +c1ccc2c(c1)Nc1ccccc1CC2 719227 +c1ccc2c(c1)CCc1c(C2)cccc1 719733 +c1ccc2c(c1)C=Cc1c(N2)cccc1 720240 +c1ccc2c(c1)C=Cc1c(C2)cccc1 720747 +c1ccc2c(-c3ccccc3COC2)c1 721252 +c1ccc2c(-c3ccccc3CNC2)c1 721757 +c1ccc2c(-c3ccccc3C32CC3)c1 722264 +c1ccc2-c3[n+]4c(-c2c1)cccc4c[cH-]3 722779 +c1cc2c(s1)c1ccsc1c1c2scc1 723285 +[SiH2]1[C@@H]2c3c([C@H]1c1c2cccc1)cccc3 723808 +[O-][n+]1c2ccccc2cc2c1cccc2 724317 +[NH2+]=C1c2cccn2[B-](n2c1ccc2)(F)F 724832 +[CH-]=C=C1NC(C[C@@]21CCC[C@H](C2)C)(C)C 725352 +[C-3]c1c2nc[c-]cc2[c-]c2c1nc[c-]c2 725867 +Oc1cccc2c1c1ccccc1cc2 726369 +Oc1ccc2c(c1)n(C)c1c2cccc1 726875 +Oc1cc2ccccc2c2c1cccc2 727377 +OC1c2ccccc2Oc2c1cccc2 727879 +OC1c2ccccc2Cc2c1cccc2 728381 +OC1(CCCCC1)C#Cc1ccccc1 728884 +O=c1occc2c1n(C)c1c2cccc1 729389 +O=c1occ2c(-c3ccccc3C2=O)c1 729896 +O=c1oc2ccccc2c2c1CCCO2 730399 +O=c1oc2ccccc2c2c1CC=CO2 730903 +O=c1ccc2c(o1)ccc1c2cccc1 731408 +O=c1ccc2c(o1)c1ccccc1cc2 731913 +O=c1c2ccccc2sc2c1cccc2 732416 +O=c1c2ccccc2oc2c1cccc2 732920 +O=c1c2ccccc2nc2n1cccc2 733423 +O=c1c2ccccc2[nH]c2c1cccc2 733929 +O=c1[nH]ccc2-c3c(OCc12)cccc3 734438 +O=c1[nH]c2ccccc2c2c1cccc2 734944 +O=c1[nH]c(=O)c2c(c3c1ccs3)scc2 735455 +O=[P@H]1OC[C@@H]2[C@H](O1)[C@H]1OC(O[C@H]1O2)(C)C 735987 +O=[P@@H]1OC[C@@H]2[C@H](O1)[C@H]1OC(O[C@H]1O2)(C)C 736519 +O=[P@@H]1NCc2c(O1)ccc1c2cccc1 737030 +O=S1c2ccccc2Nc2c1cccc2 737534 +O=S1(=O)c2ccccc2-c2c1cccc2 738042 +O=C1c2ccccc2OC[C@@]21ON=CC2 738551 +O=C1c2ccccc2Cc2c1cccc2 739054 +O=C1c2ccccc2C(=O)c2c1[nH]cc2 739563 +O=C1c2ccccc2C(=O)C21NCCN2 740069 +O=C1[C@@H]2C[C@@H]3C([C@H]1C(=O)[C@H](C2=O)C3)(C)C 740600 +O=C1O[C@@H]2[C@H](C1)[C@H]1C(=O)CC[C@]1(CC2)C 741126 +O=C1OCOc2c1ccc1c2cccc1 741629 +O=C1OCOc2c1cc1ccccc1c2 742132 +O=C1OC2(c3c1cccc3)CCNCC2 742637 +O=C1OC(=O)c2c3c1cccc3ccc2 743143 +O=C1NCCCc2c1[nH]c1c2cccc1 743649 +O=C1NC(=O)c2c3c1cccc3ccc2 744155 +O=C1NC(=O)c2c1c1ccccc1nc2 744661 +O=C1NC(=O)c2c1c(F)c(c(c2F)F)F 745171 +O=C1NC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl 745685 +O=C1NC(=O)[C@H]2[C@@H]1[C@@]1(C)cc[C@@]2(C1=O)C 746217 +O=C1C[N@]2C[N@@](CN1C)CC(=O)N(C2)C 746732 +O=C1C[C@]2(C)C=C[C@H]1[C@@H]1[C@H]2CC(C1)(C)C 747258 +O=C1CN=C2[C@H](O1)[C@H]1CC[C@@]2(C1(C)C)C 747780 +O=C1CN=C2[C@@](O1)(C)[C@@H]1C[C@H](C2)C1(C)C 748305 +O=C1CN=C2[C@@H](O1)[C@]1(C)CC[C@H]2C1(C)C 748827 +O=C1CC[C@@H]2[C@]1(C)CCC1(C2)OCCO1 749342 +O=C1CCC[C@H]2N1CCc1c2cccc1 749849 +O=C1CCC[C@@H]2N1CCc1c2cccc1 750357 +O=C1CCC2(CC1)C(=O)OC(=CC2=O)C 750867 +O=C1C2(OCCO2)[C@@H]2C([C@@]1(C)CC2)(C)C 751387 +Nc1ccccc1C#Cc1ccccc1 751888 +Nc1c2ccccc2[nH+]c2c1cccc2 752394 +Nc1[nH]c2cc3nc[nH]c3cc2c(=O)[nH+]1 752909 +NC1=N[C@@H]2[C@H](O1)CNc1n2cnc1C#N 753424 +NC1=CCc2c(O1)ccc1c2cccc1 753929 +NC1=CCc2c(O1)c1ccccc1cc2 754434 +N=c1ccc2-c(c1)[nH]c1c(n2)cccc1 754945 +N=C1c2ccccc2N(S(=O)(=O)[C@H]1Cl)C 755459 +N1C[C@]23C=C[C@H](O2)[C@H]2[C@@H]3[C@]3(C1)C=C[C@H]2O3 755996 +N1CCOCCOCCOCCOCC1 756494 +N1CC#CCNCC#CCNCC#CC1 756995 +N#Cc1cc2CCCCCCc2[nH]c1=N 757500 +N#Cc1c2CCCCc2cc(c1N)C#N 758004 +N#CC(=C1OC(C(=C)[C+]1C#N)(C)C)C#N 758518 +N#CC(=C1CCSc2c1cccc2)C#N 759023 +N#CC(=C1CCCc2c1cccc2)C#N 759529 +F[B-]1(F)OC=Cc2[n+]1c1ccccc1s2 760040 +Clc1ccc2c(n1)c1ccccc1cc2 760546 +Clc1ccc2c(c1)c1cc(Cl)ccc1[nH]2 761058 +Clc1ccc2c(c1)NC(=O)[C@@]12CC=CC1 761573 +Clc1ccc2-c3c(Cc2c1)cc(cc3)Cl 762083 +Clc1c2ccccc2cc2c1cccc2 762588 +Cl[P@@H]1=N[P@]2(=NP(=N1)(Cl)Cl)NCCCN2C 763109 +ClP1(=NP23(P([N-]1)([N-]3)(Cl)OCCCO2)Cl)Cl 763638 +Cc1nnc2n1-c1ccccc1C=NC2 764149 +Cc1cnc2c(n1)n(C)c(=O)n(c2=O)C 764659 +Cc1cccc2c1Nc1ccccc1S2 765161 +Cc1ccc2c(c1)c1ccccc1cn2 765666 +Cc1ccc2c(c1)c1ccccc1cc2 766170 +Cc1ccc2c(c1)c1cc(C)ccc1[nH]2 766679 +Cc1cc2c(s1)Nc1c([NH+]=C2)cccc1 767190 +Cc1cc2c(s1)Nc1c(N=C2)cccc1 767698 +Cc1cc2C=C(O)C(=O)C(=C)c2c(c1)O 768210 +Cc1cc(C)c2c(n1)n1ccnc1cc2 768716 +Cc1c2ncccc2cc2c1nccc2 769218 +C[n+]1c2ccccc2cc2c1cccc2 769723 +C[n+]1c2ccccc2[s+]c2c1cccc2 770231 +C[N+]1=c2ccccc2=[BH-]c2c1cccc2 770743 +C[C@H]1CCc2c(O1)c(C)c(c(c2C)O)C 771255 +C[C@@]12C[C@]3(C)O[C@]([P@H]2=O)(C[C@](O1)(O3)C)C 771785 +C[C@@]1(O)CC[C@@H]2[C@](C1)(C)CCCC2(C)C 772306 +C[C@@H]1C[C@H]2CC(=O)C[C@@]3(C1)[C@@H]2CCCN3 772831 +CN1c2ccccc2Sc2c1cccc2 773333 +CN1c2ccccc2Cc2c1cccc2 773836 +CN1CN(C)c2c3c1cccc3ccc2 774340 +CN1CCC[C@]21C(=O)Nc1c2cccc1 774848 +CN1CCC[C@@]21C(=O)Nc1c2cccc1 775357 +CN1C(=O)CC(=O)N(c2c1cccc2)C 775865 +CC1=C(C)c2c(C1)c(C)c(c(c2C)C)C 776376 +CC1(C)c2ccccc2-c2c1cccc2 776881 +CC1(C)[C@@H]2CCCC=C2c2c1cccc2 777391 +CC1(C)O[C@@H]2[C@H](O1)c1ncccc1CC2 777906 +CC1(C)C=[NH+]c2c1c1ccccc1cc2 778415 +C=C=C1c2ccccc2-c2c1cccc2 778920 +C=C1c2cccn2[B-](n2c1ccc2)(F)F 779430 +C=C1c2ccccc2Oc2c1cccc2 779933 +C1COCCOCC[NH2+]CCOCCO1 780436 +C1COC2(O1)c1ccsc1-c1c2ccs1 780943 +C1CCC2(CC1)OCc1c(O2)cccc1 781451 +C1=Cc2cc3ccccc3cc2C=CS1 781955 +C1=CCc2c(NC1)cc1c(c2)cccc1 782463 +Brc1cn2c(c1)[CH+]c1n([B-]2(F)F)ccc1 782979 +Brc1ccc2c(c1)ccc1c2cc(o1)C 783487 +Brc1ccc2c(c1)c1cc(Br)ccc1[nH]2 783999 +Brc1ccc2c(c1)[C@]1(CNCC1)C(=O)N2 784514 +Brc1ccc2c(c1)C(=N)CS(=O)(=O)N2C 785027 +Brc1ccc2-c3c(Cc2c1)cc(cc3)Br 785538 +Brc1cc2n(c1Br)cc1n(c2=O)CCC1 786049 +Brc1c2ccccc2cc2c1cccc2 786554 +c1n[nH+]c2c(n1)cc1c(c2)[nH+]ncn1 787068 +c1cnc2c(n1)cc1c(c2)nccn1 787541 +c1cnc2c(c1)ccc1c2[nH+]ccc1 788016 +c1cnc2c(c1)cc1c(c2)nccc1 788489 +c1ccc2c(n1)c1ncccc1cc2 788960 +c1ccc2c(c1)nc1c(n2)cccc1 789433 +c1ccc2c(c1)nc1c(c2)cncc1 789906 +c1ccc2c(c1)nc1c(c2)cccc1 790379 +c1ccc2c(c1)cnc1c2cccc1 790850 +c1ccc2c(c1)ccc1c2nccc1 791321 +c1ccc2c(c1)ccc1c2cccn1 791792 +c1ccc2c(c1)cc1c(c2)cccc1 792265 +c1ccc2c(c1)c[nH+]c1c2cccc1 792740 +c1ccc2c(c1)c1ccccc1cc2 793211 +c1ccc2c(c1)[s+]c1c(n2)cccc1 793687 +c1ccc2c(c1)[o+]c1c(c2)cccc1 794164 +c1ccc2c(c1)[nH+]c1c(n2)cccc1 794641 +c1ccc2c(c1)[nH+]c1c(c2)cccc1 795118 +c1ccc2c(c1)[nH+]c1c([s+]2)cccc1 795598 +c1ccc2c(c1)[nH+]c1c([o+]2)cccc1 796079 +c1ccc2c(c1)[nH+]c1c([nH+]2)cccc1 796560 +c1ccc2c(c1)[SH+]c1c(S2)cccc1 797037 +c1ccc2c(c1)[SH+]c1c(O2)cccc1 797516 +c1ccc2c(c1)[BH-]=c1c(=[BH-]2)cccc1 798000 +c1ccc2c(c1)Sc1c(N2)cccc1 798473 +c1ccc2c(c1)Oc1c(N2)cccc1 798947 +c1ccc2c(c1)Oc1c(C2)cccc1 799420 +c1ccc2c(c1)Nc1c(C2)cccc1 799893 +c1ccc2c(c1)Cc1c(C2)cccc1 800366 +c1ccc2c(-c3ccccc3CC2)c1 800838 +c1ccc2-c3ccccc3OCc2c1 801308 +c1ccc2-c3ccccc3NCc2c1 801778 +c1ccc(cn1)C#Cc1ccncc1 802248 +c1ccc(cc1)C#Cc1ccncc1 802718 +c1ccc(cc1)C#Cc1cccnc1 803188 +c1ccc(cc1)C#Cc1ccccn1 803658 +c1ccc(cc1)C#Cc1ccccc1 804128 +c1cc2csc3c2c2c1scc2cc3 804599 +[O-]C1=CN(C)S(=O)(=O)c2c1cccc2 805080 +[H+]1[BH+3]234[BH+3]561[BH+3]173[BH+3]34([H+]2)[BH+3]247[BH+3]761[BH+3]165[H+][BH+3]586[BH+3]32([BH+3]4715)[H+]8 805642 +[H+]1[BH+2]23[H+][BH+3]452[BH+3]263[BH+2]31[BH+3]178[BH+3]923[BH+3]246[BH+3]345[BH+3]7([H+]1)([BH+3]8923)[H+]4 806201 +[BH3-][P@@H]1=c2ccccc2=C2[C+]1C=CC=C2 806687 +[BH-]1=[NH+]c2c(C=C1)cc1c(c2)cccc1 807171 +S=C1NC(=S)S/C/1=C\1/SC(=S)NC1=S 807651 +P=C1c2ccccc2-c2c1cccc2 808128 +Oc1cccc2c1c1ccccc1[nH]2 808601 +Oc1cccc2c1[nH]c1c2cccc1 809073 +Oc1ccc2c3c1CCCN3CCC2 809542 +Oc1ccc2c(c1)[nH]c1c2cccc1 810016 +Oc1cc2occc(=O)c2c(c1O)O 810488 +Oc1cc(O)c2c(c1Br)occc2=O 810961 +Oc1cc(O)c2c(c1)occ(c2=O)O 811436 +Oc1cc(O)c2c(c1)[o+]cc(c2[O-])O 811915 +O[I-]N1C(=O)c2c(S1(=O)=O)cccc2 812394 +O[C@@]12CCCCC[C@@H]1c1c2cccc1 812874 +O[C@@H]1[C@@H]2CC[C@@]1(O)c1c(O2)cccc1 813361 +O[C@@H]1Cc2c1c(C)c1c(c2C)[C@H](C1)O 813845 +O[C@@H]1CC[C@H]2[C@]1(O)c1ccccc1O2 814328 +OC1c2ccccc2-c2c1cccc2 814798 +OC1=CN(C)S(=O)(=O)c2c1cccc2 815274 +OC1=CCC[C@H]2[C@@H]1Oc1c2cccc1 815754 +OC1=CC=C[C+](/C/1=C/1\C(=CC1=O)[O-])O 816240 +OB1OBO[B-]2(O1)OB(O)OB(O2)O 816716 +O=c1oc2ccccc2c2c1cco2 817186 +O=c1oc2ccccc2c2c1CCO2 817656 +O=c1oc2ccccc2c2c1CCC2 818126 +O=c1ccoc2c1cc1OCOc1c2 818596 +O=c1ccc2c(o1)cc1c(c2)cco1 819070 +O=c1[nH]ncn2c1nc1c2cccc1 819543 +O=c1[nH]cnc2c1sc1c2cccc1 820016 +O=c1[nH]cnc2c1oc1c2cccc1 820490 +O=c1[nH]cnc2c1cc1[nH]cnc1c2 820966 +O=c1[nH]cnc2c1c1CCSCc1s2 821439 +O=c1[nH]cnc2c1c1CCNCc1s2 821914 +O=c1[nH]cnc2c1c1CCCCc1s2 822388 +O=c1[nH]c2ncnn2c2c1cccc2 822862 +O=S1(=O)N[C@H]2[C@]3(C1)CC[C@H](C2)C3(C)C 823352 +O=S1(=O)N[C@@H]2[C@@]3(C1)CC[C@@H](C2)C3(C)C 823846 +O=P1c2ccccc2-c2c1cccc2 824318 +O=C1c2ccccc2[C@H]2N1CCCC2 824793 +O=C1c2ccccc2-c2c1ccnn2 825264 +O=C1c2ccccc2-c2c1cccn2 825735 +O=C1c2ccccc2-c2c1cccc2 826206 +O=C1[C@]2(Cl)CC[C@]([C@@]31CCCO3)(C2)Cl 826694 +O=C1[C@H](O)c2ccccc2C(=O)N1C 827173 +O=C1[C@@H]2CCCN2C(=O)[C@@H]2N1CCC2 827656 +O=C1Oc2ccccc2[C@H]2[C@@H]1COC2 828135 +O=C1OCc2c1cc1ccccc1c2 828605 +O=C1OC[C@H]2[C@@H]1[C@H]1C(=C([C@@H]2[P@H]1=S)C)C 829103 +O=C1OC[C@H]2[C@@H](C1)C1=CC(=O)C[C@@H]1C2 829595 +O=C1OC2(CCCCC2)OC(=O)C1=C 830069 +O=C1Nc2c([C@]31C[NH2+]CC3)cccc2 830549 +O=C1Nc2c([C@]31CNCC3)cccc2 831024 +O=C1Nc2c([C@]31CCCN3)cccc2 831499 +O=C1Nc2c([C@]31C=CCC3)cccc2 831975 +O=C1Nc2c([C@@]31NN=CC3)cccc2 832452 +O=C1Nc2c([C@@]31CNCC3)cccc2 832928 +O=C1Nc2c([C@@]31CCCN3)cccc2 833404 +O=C1Nc2c([C@@]31CCC=N3)cccc2 833881 +O=C1Nc2c([C@@]31C=NCC3)cccc2 834358 +O=C1N[C@]2(C)C[C@@H]3[C@H]1CC[C@@H]3C(=O)N2 834850 +O=C1NC=NS(=O)(=O)c2c1cccc2 835325 +O=C1NC(=O)c2c1cc1[nH+]c[nH]c1c2 835806 +O=C1C[C@H]2OC[C@H]3[C@H]4[C@]1(CCC4)O[C@@H]23 836300 +O=C1CCc2c(O1)cc1c(c2)OCO1 836774 +O=C1CCc2c(O1)[nH]c1c2cccc1 837249 +O=C1CC[C@@H]2C1=Cc1ccccc1O2 837725 +O=C1CCNc2c1cc1OCOc1c2 838195 +O=C1CCNc2c(N1C)cccc2C 838665 +O=C1CCCc2n1c1ccccc1c2 839135 +O=C1CCCc2c1c1ccccc1[nH]2 839608 +O=C1CCCc2c1[nH]c1c2cccc1 840081 +O=C1CCC[C@@]21C[C@@]1(C2)CCCC1=O 840562 +O=C1CCC2=C(O1)CC(CC2=O)(C)C 841038 +O/C=C/1\C(=O)OC(=O)c2c1cccc2 841515 +Nc1nn2c(n1)c1ccccc1nc2 841986 +Nc1nc2ccccc2c2c1nc[nH]2 842458 +NC1=CCc2c(O1)c1ccccc1s2 842930 +NC1=CCC2=C(O1)CC(CC2=O)(C)C 843407 +NC1=C(Cc2c(O1)ccc(c2)Br)C#N 843883 +N=C1c2cccnc2-c2c1cccn2 844355 +N=C1c2ccccc2-c2c1cccc2 844826 +N=C1c2cccc3c2C(=CCC3)C1=N 845300 +N=C1CS(=O)(=O)N(c2c1cccc2)C 845776 +N=C1C(=O)c2c3c1cccc3ccc2 846250 +N=C1C(=N)c2c3c1cccc3ccc2 846723 +N1COc2c(C1)c1ccccc1cc2 847194 +N1CCc2c(C=C1)[nH]c1c2cccc1 847669 +N#Cc1cnc2c(c1)CCCCCC2 848139 +N#C[C@H]1O[N@]2[C@@]3([C@H]1CCC3)CCCC2 848626 +N#CC=c1ccc(=C(C#N)C#N)cc1 849100 +N#CC1=CC(OC1=C(C#N)C#N)(C)C 849576 +N#CC1=C(N)Oc2c([C@@H]1C)c(C)[nH]n2 850059 +N#CC1=C(N)OC2=C(C1)C(=O)CCC2 850536 +N#CC1(C#N)C=CC2=CC=CC=C[C@H]12 851015 +Fc1cc(F)c2c(c1N)c(=O)cc[nH]2 851492 +Fc1c(F)c(F)c(c2c1cccc2)F 851965 +F[B-]1(F)n2cccc2[N-]c2n1ccc2 852442 +F[B-]1(F)n2cccc2[CH+]c2n1ccc2 852920 +FC1(F)c2cscc2C(C1(F)F)(F)F 853395 +Cn1cnc2c1c(=O)n(C)c(=O)n2C 853871 +Cn1ccc2c1c1ccccc1cc2 854340 +Cn1cc[n+]2c1[BH2-][n+]1ccn(c1[BH2-]2)C 854827 +Cn1c2nccnc2c2c1cccc2 855296 +Cn1c2ncccc2c(=O)n(c1=O)C 855769 +Cn1c2ccccc2c2c1cccc2 856238 +Cn1c2ccccc2c2c1CNCC2 856707 +Cn1c2ccccc2c2c1CCCC2 857176 +Clc1ccc2c(c1C)N1CC[C@@H](C2)O1 857655 +Clc1ccc2c(c1)c1ccccc1[nH]2 858131 +Clc1cc(Cl)c2c(c1)C(=O)C(=C)CO2 858611 +ClC1=C(Cl)[C@@]2(Cl)CC[C@]1(Cl)C(=O)C2=O 859102 +Cc1oc2c(c1)c1ccccc1cc2 859577 +Cc1n[nH]c2c1cc1c(C)n[nH]c1n2 860054 +Cc1cccc2c1c1ccccc1[nH]2 860526 +Cc1ccc2c(c1)c1ccccc1[nH]2 861000 +Cc1cc2c(o1)c1ccccc1cc2 861471 +Cc1cc(O)c2c(c1)cc(c(c2)O)O 861946 +Cc1[nH]cc2-c3c(CCc12)cccc3 862421 +C[n+]1ccn2c1ccc1c2nccc1 862893 +C[c-]1c2cccc[n+]2c2c1cccc2 863368 +C[Si]1(C)[SiH2][Si](C)(C)[Si]([SiH2][Si]1(C)C)(C)C 863867 +C[O+]1[BH2-]c2c([BH2-]1)c(F)c(c(c2F)F)F 864361 +C[N+]1(C)Cc2c3c1cccc3ccc2 864835 +C[C@]12O[C@@]3(C)C[C@@](O2)(P[C@@](C1)(O3)C)C 865329 +C[C@H]1O[C@@]2(C)C[C@]3(O[C@@H]1[C@](O2)(C)O3)C 865826 +C[C@H]1OCC2=C(C1)C(=O)[C@H]1[C@@H]([C@H]2O)O1 866320 +C[C@H]1Nc2ccccc2SC(C1)(C)C 866795 +C[C@H]1CC[C@]2([C@H]([C@H]1C)CCC=C2C)C 867283 +C[C@@]12O[C@]3(C)C[C@](O2)(P[C@](C1)(O3)C)C 867775 +C[C@@H]1Nc2ccccc2NC(C1)(C)C 868252 +C[C@@H]1C[C@]2(C)C[C@@](C1)(C)C(=O)NC2=O 868741 +C[C@@H]1CC[C@@]2([C@@H]([C@@H]1C)CCCC2=C)C 869232 +CN1c2ccccc2[C@]2([C@@H]1NCC2)C 869711 +CN1C[C@H]2C(=N1)c1ccccc1OC2 870187 +CN1CCc2c(C1)cc1c(c2)OCO1 870660 +CN1CC[C@H]2[C@@H]1N(C)c1c2cccc1 871140 +CN1CC[C@@H]2[C@H]1c1ccccc1OC2 871618 +CN1C=C([O-])c2c(S1(=O)=O)cc(s2)Cl 872100 +CC1c2ccccc2-c2c1cccc2 872573 +CC1=CCC2=C(N1)CCC(C2=O)(C)C 873049 +CC1=CCC2=C(N1)CC(CC2=O)(C)C 873525 +CC1=CC(=[N+]2[Si-](O1)(C)(C)OC(=O)C2)C 874012 +CC1(C)[N+](=O)C(c2c1cccc2)(C)C 874492 +CC1(C)CCC(c2c1nncn2)(C)C 874965 +CC1(C)CCC(c2c1cccc2)(C)C 875438 +CC#Cc1cc(F)c(cc1F)C#CC 875909 +C=c1sc2n(c1=O)c1c(n2)cccc1 876384 +C=C1c2ccccc2-c2c1cccc2 876856 +C=C1CCc2c(O1)[nH]c1c2cccc1 877331 +C=C1CC[C@@H]2[C@](C1)(C)CCCC2(C)C 877813 +C1[C@@H]2C[C@@H]3[C@@H]4[C@H]1[C@@H]1[C@H](C2)[C@H]3C[C@@H](C1)C4 878327 +C1NC[C@H]2C(=Cc3c2cccc3)C=C1 878804 +C1Cc2nc[nH]c2[C@H]2[C@@H]1C(=O)NC2=O 879289 +C1Cc2nc[nH]c2[C@@H]2[C@H]1C(=O)NC2=O 879774 +C1Cc2c([C@@H]3[C@H]1C(=O)NC3=O)nc[nH]2 880261 +C1C[NH2+]CC[NH2+]CCC[NH2+]CC[NH2+]C1 880746 +C1CSC2=C(S1)S/C(=C/1\SC=CS1)/S2 881226 +C1COC2=C(O1)S/C(=C/1\SC=CS1)/S2 881712 +C1CNCC[NH2+]CCCNCC[NH2+]C1 882191 +C1CNCCNCCCNCCNC1 882656 +C1CCc2c(C1)nc1c(c2)cccc1 883129 +C1CCc2c(C1)cc1c(c2)cccc1 883602 +C1CCc2c(C1)[nH+]c1c(c2)cccc1 884079 +C1CC[C@H]2[C@@H](O1)c1ccccc1NC2 884559 +C1CCC2=C(C1)S/C(=C/1\SC=CS1)/S2 885039 +C1=Cc2c(OC1)ccc1c2cccc1 885515 +C1=COc2c(C1)c1ccccc1cc2 885987 +C1=CO[B-]2(O[CH+]1)Oc1c(O2)cccc1 886468 +C1=CCc2c(C1)cc1c(c2)CC=CC1 886943 +C/C=C/1\C(=O)Oc2c(C1=O)cccc2 887420 +Brc1ccc2c(c1)ccc1c2cco1 887892 +Brc1ccc2c(c1)c1ccccc1[nH]2 888368 +Brc1ccc2c(c1)c1CCOc1cc2 888841 +Brc1ccc2-c3c(Cc2c1)cccc3 889315 +c1cnc2-c3c(Cc2c1)cccn3 889787 +c1cn[n+]2c(c1)[n-]c1c2cccc1 890231 +c1ccc2c(c1)sc1c2cccc1 890669 +c1ccc2c(c1)oc1c2cccc1 891108 +c1ccc2c(c1)nc1c(c2)cco1 891548 +c1ccc2c(c1)ccc1c2cco1 891986 +c1ccc2c(c1)cc[n+]1c2cc[n-]1 892430 +c1ccc2c(c1)cc[n+]1c2cc[cH-]1 892875 +c1ccc2c(c1)cc1c(c2)cco1 893315 +c1ccc2c(c1)c1n[n-]c[n+]1nc2 893759 +c1ccc2c(c1)c1n[n-]c[n+]1cc2 894203 +c1ccc2c(c1)c1c[cH-]c[n+]1cc2 894648 +c1ccc2c(c1)c1[nH]cnc1cn2 895089 +c1ccc2c(c1)c1[nH]ccc1cc2 895530 +c1ccc2c(c1)[pH]c1c2cccc1 895971 +c1ccc2c(c1)[nH]c1c2nccc1 896413 +c1ccc2c(c1)[nH]c1c2ccnc1 896854 +c1ccc2c(c1)[nH]c1c2cccn1 897295 +c1ccc2c(c1)[nH]c1c2cccc1 897736 +c1ccc2c(c1)[n+]1[cH-]ccc1cn2 898181 +c1ccc2c(c1)[n+]1[cH-]ccc1cc2 898626 +c1ccc2c(c1)[cH-]c1c2cccc1 899068 +c1ccc2c(c1)[C@@H]1ON=C[C@H](C2)O1 899518 +c1ccc2c(-c3sccc3CC2)c1 899957 +c1ccc2=C3[C+]([BH-]=c2c1)C=CC=C3 900407 +c1ccc2-c3cccn3CCc2c1 900844 +c1ccc2-c3c([SiH2]c2c1)cccc3 901288 +c1ccc2-c3c([BH2-]c2c1)cccc3 901733 +c1ccc2-c3c(Cc2c1)cccc3 902172 +c1ccc2-c3c(Bc2c1)cccc3 902611 +c1ccc2-c3[n+]([SiH4-2][n+]2c1)cccc3 903063 +c1ccc2-c3[n+]([BH2-]c2c1)cccc3 903511 +c1ccc(cc1)C#Cc1n[nH]cn1 903951 +c1ccc(cc1)C#Cc1cccs1 904388 +c1ccc(cc1)C#Cc1c[nH]nn1 904829 +c1cc[n+]2c(c1)[cH-]c1c2cccc1 905274 +[NH2+]1CCc2c(C1)[nH]c1c2cccc1 905720 +[H+]1[BH+3]234[BH+2]51[BH+3]162[BH+3]274[BH+3]483[H+][BH+3]394[BH+3]478[BH+3]762[BH2+3]51[BH+3]347[H+]9 906240 +P=C1NC(CC21CCCCC2)(C)C 906679 +P1Sc2cccc3c2c(S1)ccc3 907118 +Oc1ccc2c(c1O)c(=O)cco2 907560 +Oc1ccc2c(c1)occ(c2=O)O 907999 +Oc1ccc2c(c1)oc(=O)cc2C 908438 +Oc1cc2OCCC(=O)c2c(c1)O 908877 +Oc1cc2CCOC(=O)c2c(c1)O 909316 +Oc1cc(O)c2c(c1)occc2=O 909755 +Oc1cc(=O)n(c2c1cccc2)C 910194 +O[C@H]1CNc2c(NC1=O)cccc2 910635 +O[C@H]1CCNc2c(C1)cc(F)cc2 911077 +O[C@@]12CCN[C@@H]1Nc1c2cccc1 911522 +O[C@@H]1[C@@H]2[C@@H]3[C@@H]([C@@H]4[C@H]1[C@@H]1[C@H]2C[C@H]3[C@H]41)O 912010 +O[C@@H]1OOC2([C@](C1)(C)O)CCCC2 912458 +OC1=CNS(=O)(=O)c2c1cccc2 912899 +OC1=CC(=O)C(C(=O)C1(C)C)(C)C 913345 +O=c1c2-c(ssn2)cc2c1n[s+]s2 913788 +O=[P@H]1C=CC(c2c1cccc2)(C)C 914236 +O=C1[O-][H+][O-]C(=O)c2c1cccc2 914684 +O=C1O[H][O-]C(=O)c2c1cccc2 915127 +O=C1O[C@H]2[C@]3(N1)CC[C@H](C2)C3(C)C 915581 +O=C1OC[C@H]2[C@@H]1Cc1c2cccc1 916027 +O=C1Nc2ccccc2N=CC1=C 916464 +O=C1N[N-]C(=NN1)C#C[Si](C)(C)C 916911 +O=C1N[C@@H]2[C@@H]3N1CNCN3C(=O)N2 917362 +O=C1NN[C@H]2[C@]31CC[C@@H](C3(C)C)C2 917815 +O=C1NC(C)(C)Nc2c1cccc2 918254 +O=C1NC(=O)c2c1cc(Cl)c(c2)Cl 918698 +O=C1NC(=O)[C@H]2[C@@H]1[C@H]1cc[C@@H]2C1=O 919159 +O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1CCC[N@@]1C2 919617 +O=C1C[C@H]2C(=C1)c1c(O2)cccc1 920063 +O=C1CNC(=O)c2c(N1)cccc2 920503 +O=C1CCC[C@@]2([C@@H]1O)CCCC2=C 920950 +O=C1CCCCCCCCCCC1 921383 +O=C1CC(C)(C)Oc2c1cccc2 921822 +O=C1CC(C)(C)Cc2c1cccn2 922261 +O=C1CC(C)(C)Cc2c1cc([nH]2)C 922705 +O=C1CC(C)(C)Cc2c1c(C)c[nH]2 923149 +O=C1CC(C)(C)CC2=C1CC=CO2 923590 +O=C1CC(=O)Nc2c(N1)cccc2 924030 +O=C1C=C[C@]2(C=C1)N=CC(=O)N2C 924476 +O=C1C=C[C@]2(C=C1)C=CC(=O)N2C 924922 +O=C1C=CC(=O)c2c1c(O)ccc2 925363 +O=C1C=C(O)C(=O)c2c1cccc2 925804 +O=C1C=C(Cl)C(=O)c2c1cccc2 926246 +O=C1C=C(C)C(=O)c2c1cccc2 926688 +O=C1C=C(Br)C(=O)c2c1cccc2 927130 +O1C[C@@H]2[C@H](N1)c1ccccc1OC2 927578 +Nc1nc[nH]c2-c1c(=O)[nH]c(=O)n2 928025 +NC1=N[C@H]2[C@@H](S1)CNc1n2cnc1 928473 +N=C1Cc2c3c1cccc3ccc2 928911 +N=C1CNS(=O)(=O)c2c1cccc2 929352 +N1C[C@H]2[C@H](C1)Nc1c(C2)cccc1 929801 +N1CCc2c3c(C1)cccc3[nH]c2 930242 +N1CCc2c(C1)[nH]c1c2cccc1 930683 +N1=Cc2c(CC1)c1c([nH]2)cccc1 931127 +N#Cc1cnc2c(c1)CCCCC2 931564 +N#Cc1cnc(c2c1nccc2)N 932001 +N#Cc1cc2ccccc2oc1=O 932437 +N#CC1=C(N)Oc2c(C1)cccc2 932877 +N#CC1=C(N)Oc2c(C1)c(C)[nH]n2 933322 +N#CC1=C(N)N2C(=CCC=C2C)C1 933764 +N#CC1=C(C)C(=N)C(=O)N(C1=O)C 934209 +N#CC(=C1OC(=O)C(=C)C1=C)C#N 934653 +N#CC(=C1C=CCC(C1)(C)C)C#N 935095 +Fc1ccc2c(c1)C[C@H]1ON2CC1 935537 +Fc1ccc2c(c1)C[C@@H]1ON2CC1 935980 +Fc1c2ss[n-]c2[nH+]c2c1ss[n-]2 936426 +Fc1c2[BH2-]C[PH2+]c2c(c(c1F)F)F 936878 +Fc1c(F)c(F)c2c(c1F)n[nH]c2 937322 +Fc1c(F)c(F)c2c(c1F)[nH]nc2 937765 +Fc1c(F)c(F)c2c(c1F)[nH]cn2 938208 +F[B-]1(F)OCC(=[N+]2CCOCC2)O1 938653 +FC1(F)C=CC(C(C=C1)(F)F)(F)F 939097 +Cn1cnc2c1c1cc[nH]c1nc2 939536 +Cn1cnc2c1c(=O)[nH]c(=O)n2C 939979 +Cn1c2ccccc2c2c1scc2 940415 +Cn1c2-c(ssn2)c(c(=S)c1=N)F 940859 +Cn1c2-c(s[se]n2)c(c(=S)c1=N)F 941308 +Cn1c(=O)n(C)c2c(c1=O)[nH]cn2 941756 +Cn1c(=O)[nH]c2c(c1=O)cccn2 942199 +Clc1nc[n+]2c(c1)C=CO[B-]2(F)F 942645 +Clc1ccc2c(c1)S(=O)(=O)N=CN2 943090 +Clc1ccc2c(c1)NCNS2(=O)=O 943533 +Clc1ccc2c(c1)NC=NS2(=O)=O 943977 +Clc1ccc2c(c1)C[C@H]1ON2CC1 944422 +Clc1ccc2c(c1)C(C)(C)CCO2 944864 +Clc1cc2[nH]ccc(=O)c2cc1F 945306 +Clc1c2s[se+]nc2[nH+]c2c1[s+][se]n2 945758 +Clc1c2[se][se+]nc2[nH+]c2c1[se][se+]n2 946218 +Clc1c(Cl)c(Cl)c2c(c1Cl)CCC2 946667 +ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)CC2)(Cl)Cl)Cl 947130 +Cc1oc2c(c1)c(C)cc(c2C)C 947576 +Cc1oc2c(c1)c(C)c(c(c2)C)Cl 948019 +Cc1oc2c(c1)c(C)c(c(c2)C)C 948462 +Cc1oc2c(c1)c(C)c(c(c2)C)Br 948905 +Cc1nc2cc[n-][n+]2c2c1CCC2 949348 +Cc1ccc2c(c1)c(N)nc([nH+]2)N 949792 +Cc1ccc2c(c1)C[C@H]1ON2CC1 950234 +Cc1ccc2c(c1)COC(O2)(C)C 950674 +Cc1cc(C)c2c(c1)oc(=O)cc2 951115 +Cc1cc(=O)n(c2c1cccc2)C 951554 +Cc1c2CCCn2c2c1cccc2 951990 +C[n+]1c2[N-][SeH+]Sc2cc2c1n[se][s+]2 952443 +C[Si]1(C)c2cscc2-c2c1scc2 952889 +C[Si]1(C)[Si@@H]2CCCC[Si@H]1CCCC2 953342 +C[Si]1(C)O[Si](c2c1cccc2)(C)C 953791 +C[Si]1(C)C[Si](c2c1cccc2)(C)C 954239 +C[N+]1(C)N=CO[SiH2-2]21OC=N[N+]2(C)C 954694 +C[C@]12CCCC[C@H]2[C@](CCC1)(C)O 955143 +C[C@H]1CC(C)(C)Sc2c1cccc2 955585 +C[C@H]1CC(C)(C)Oc2c1cccc2 956028 +C[C@@H]1OC[C@@H]2[C@@H](O1)[C@H](O)[C@H](CO2)O 956491 +C[C@@H]1C[C@@]2(C)CNC(=O)[C@@](C1)(C2)C 956947 +C[C@@H]1CC[C@@H]2[C@@H](C1)OCNC2(C)C 957400 +C[C@@H]1CC(C)(C)Oc2c1cccc2 957843 +CN1c2ccccc2C2(C1=O)CC2 958282 +CN1c2ccccc2C(C1=C)(C)C 958721 +CN1C[C@]2(C)CN([P@@]1(=N)N(C2)C)C 959171 +CN1CCCNc2c1cccc2C 959606 +CN1C=Cc2c(S1(=O)=O)cccc2 960047 +CN1C=C([O-])c2c(S1(=O)=O)ccs2 960494 +CCC#Cc1c(N)nc([nH+]c1C)N 960937 +CC=C1C(=O)N(C)C(=O)N(C1=O)C 961381 +CC1=CS/C(=C/2\SC(=C(S2)C)C)/S1 961828 +CC1=CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C 962284 +CC1=C(C)CP[P-](=c2[nH]cc[nH]2)C1 962733 +CC1(C)c2ccsc2-c2c1ccs2 963174 +CC1(C)[C@H]2C[C@@H]1c1c(C2)nccc1 963625 +CC1(C)[C@H]2C[C@@H]1c1c(C2)ccnc1 964074 +CC1(C)[C@@H]2C[C@H]1c1c(C2)nccc1 964523 +CC1(C)[C@@H]2C[C@H]1c1c(C2)ccnc1 964972 +CC1(C)[C@@H]2CC[C@@]1(C)c1c2c[nH]n1 965424 +CC1(C)O[C@@H]2[C@H](O1)[C@@H]1[C@H](O2)CCO1 965884 +CC1(C)NC(c2c1cccc2)(C)C 966324 +CC1(C)N=Cc2c(C1)cc(cc2)Cl 966766 +CC1(C)CCc2c(O1)cc(cc2)O 967207 +CC1(C)C=Cc2c(O1)cccc2O 967646 +C=C1[C@@H]2CO[C@@H](O2)c2c1cccc2 968095 +C=C1Cn2c(C1)cc1c2cccc1 968534 +C=C1CSc2c(NC1=O)cccc2 968972 +C=C1CC[C@@H]2[C@](C1)(C)CCC[C@H]2C 969424 +C=C1CC(=O)Nc2c(N1)cccc2 969864 +C=C1C=Cc2c(C1=O)c(O)ccc2 970305 +C=C1C(=O)Oc2c(C1=O)cccc2 970746 +C1Oc2c(C1)c1ccccc1cc2 971184 +C1OCc2c(C1)oc1c2cccc1 971622 +C1Nc2cccc3c2c(N1)ccc3 972060 +C1Cc2c(N1)c1ccccc1cc2 972498 +C1C[C@@H]2[C@H](O1)c1ccccc1NC2 972945 +C1CN2CCCc3c2c(C1)ccc3 973383 +C1CCc2c(C1)sc1c2cncn1 973821 +C1CCc2c(C1)[nH]c1c2cccc1 974263 +C1CC[C@]2(OC1)OC[C@H]1O[C@@H]2OC1 974713 +C1CC2=Nc3c(CN2C1)cccc3 975152 +C1CC2(C1)CCc1c(O2)cccc1 975592 +C1=NO[Si-2]23(O1)(ON=CO3)ON=CO2 976040 +C1=NN2[C@H](C1)c1ccccc1NC2 976484 +C1=NC2=NC=NC3=NC=NC(=N1)[C+]23 976931 +C1=NC2=NC=NC3=NC=NC(=N1)N23 977375 +C1=Cc2c(C1)cc1c(c2)cccc1 977816 +C1=Cc2[n+]([BH2-]O1)c1c(s2)cccc1 978265 +C1=C[C@@H]2[C@H](C1)CNc1c2cccc1 978714 +C1=CSC(=C2Sc3c(S2)c[nH]c3)S1 979159 +C1=CC2=[NH+][C-]=[NH+]C3=CC=CC(=C1)[C+]23 979621 +C1=CC2=[NH+][BH-]=[NH+]C3=CC=CC(=C1)[C+]23 980080 +C1=CC2=CC=CC3=[NH+]C=[NH+]C(=C1)[C+]23 980535 +C1=CC2=CC=CC3=CC=CC(=C1)[C+]23 980982 +Brc1ccc2c3c1cccc3CC2 981419 +Brc1c2[se][se+]nc2[nH+]c2c1[se][se+]n2 981875 +c1sc2c(c1)cc1c(n2)scn1 982319 +c1nc2c(s1)cc1c(c2)scn1 982728 +c1nc2c([nH]1)c1cc[nH]c1nc2 983141 +c1cn2c(c1)[CH+]c1n([BH2-]2)ccc1 983557 +c1ccc2c(c1)n1ccsc1n2 983962 +c1ccc2c(c1)n1CSCc1n2 984368 +c1ccc2c(c1)n1CCCc1c2 984774 +c1ccc2c(c1)[n+]1ccsc1[n-]2 985185 +c1ccc2c(c1)N1CC[C@H](C2)O1 985597 +c1ccc2c(c1)N1CC[C@@H](C2)O1 986009 +c1ccc2-c3c(-c2c1)cccc3 986416 +c1cc2cccc3c2c(c1)[BH2-][PH2+]3 986831 +c1cc2cccc3c2c(c1)CC3 987237 +c1cc2cccc3c2c(c1)C=C3 987643 +c1cc2ccc[n+]3c2c(c1)O[BH2-]3 988056 +c1cc2c(s1)cc1c(c2)scc1 988463 +c1cc2c(o1)cc1c(c2)occ1 988872 +c1c[n+]2n(c1)[BH2-]n1[n+]([BH2-]2)ccc1 989295 +c1c[n+]2n(c1)[BH2-][n+]1n([BH2-]2)ccc1 989718 +c1[nH]c2c([nH+]1)cc1c(c2)[nH+]c[nH]1 990139 +[bH]1oc2c(o1)cc1c(c2)o[bH]o1 990552 +[O-][n+]1cc[n+](c2c1cccc2)[O-] 990967 +[O-]C1=CC(=O)/C/1=C\1/[CH-]C=CC=C1 991386 +[O-]C1=CC(=O)/C/1=C/1\[CH-]C=CC=C1 991805 +[H+]1[BH+2]23[BH2+2]4[BH+3]563[BH+3]372[BH+2]21[BH2+2]1[BH+3]832[BH+3]267[BH+3]345[BH+3]182[H+]3 992286 +[BH+3]1234[BH+3]567[BH+3]891[BH+3]1%102[BH+3]2%113[BH+3]345[BH+3]456[BH+3]678[BH+3]791[BH+3]1%102[BH+3]%1134[BH+3]5671 992789 +S=c1cc2-c(n(c1=N)C)n[se]s2 993200 +S=c1c(=N)[nH]c2-c(c1F)ssn2 993614 +S=c1[nH]c2ccccc2c(=O)[nH]1 994028 +S=[P@]12C[C@@H]3[C@](C1)([C@@](C2)(C)OC3)C 994456 +S1[N-]c2c([N-]1)cc1c(c2)nsn1 994871 +S1[N-]c2c(=N1)cc1c(=NS[N-]1)c2 995288 +Oc1cccc2c1c(O)ccc2 995693 +Oc1cccc2c1c(=O)cco2 996097 +Oc1ccc2c(c1)occc2=O 996501 +Oc1ccc2c(c1)oc(=O)cc2 996907 +Oc1ccc2c(c1)ccc(c2)O 997312 +Oc1ccc2c(c1)ccc(c2)Br 997718 +Oc1ccc2c(c1)cc(cc2)O 998124 +Oc1ccc2c(c1)c(=O)cco2 998530 +Oc1ccc(c2c1cccc2)O 998933 +Oc1cc2ccccc2cc1Br 999335 +Oc1cc2C[NH2+]CCc2cc1O 999742 +O[C@]12CCCC[C@@]2(O)CCCC1 1000152 +O[C@H]1CO[C@H]2[C@H]1O[P@](=O)([O-])OC2 1000576 +O[C@H]1COC[C@H]2[C@@H]1OC(O2)(C)C 1000995 +O[C@H]1CN[C@H]2[C@H]1OC(C)(C)OC2 1001412 +O[C@H]1CCc2c(C1=O)cccc2 1001820 +O[C@H]1CCC=C[C@@]21CCOC2=O 1002231 +O[C@H]1CC(C)(C)[C@@H]([C@@H]([C@@H]1O)C)O 1002657 +O[C@@H]1[C@@H]2O[C@@H]3O[C@H]1[C@@H]([C@H](C2)O3)O 1003092 +O[C@@H]1Cn2cc[nH+]c2[C@@H]([C@H]1O)O 1003513 +O[C@@H]1C[N@@H+]2[C@@H]([C@@H]1O)[C@H](O)CCC2 1003943 +O[C@@H]1COC[C@@H]2[C@H]1OC(O2)(C)C 1004362 +O[C@@H]1CCNc2c(C1)cccc2 1004770 +O[C@@H]1CC=C[C@@H]2[C@H]1OC(O2)(C)C 1005190 +O[C+]1C=Cc2c(C1=N)cccc2 1005598 +O[C+]1C=Cc2c(C1=C)cccc2 1006006 +O[BH-]1[NH+]=Cc2c(O1)c(O)ccc2 1006420 +OC1CC(C)(C)N(C(C1)(C)C)[O-] 1006832 +OC1C(=O)c2c(C1=O)cccc2 1007239 +O=c1occ(c2c1cccc2)I 1007643 +O=c1n(C)c2c(n1C)cccc2 1008050 +O=c1cc[nH]c2n1ncc2C#N 1008456 +O=c1cc(O)c2c(o1)cccc2 1008862 +O=c1cc(O)c2c([nH]1)cccc2 1009271 +O=c1cc(Cl)c2c(o1)cccc2 1009678 +O=c1cc(C)c2c(o1)cccc2 1010085 +O=c1cc(C)c2c([nH]1)cccc2 1010494 +O=c1c(O)coc2c1cccc2 1010898 +O=c1c(C)coc2c1cccc2 1011302 +O=c1c(=N)c(=O)c2c1cccc2 1011710 +O=c1[nH]nc(c2c1cccc2)O 1012117 +O=c1[nH]cnc2c1[nH]cc2C#N 1012526 +O=c1[nH]c2cnccc2cc1C 1012931 +O=c1[nH]c2ccccc2nc1C 1013336 +O=c1[nH]c2ccccc2cc1C 1013741 +O=c1[nH]c2ccccc2c(=O)[nH]1 1014152 +O=c1[nH]c2ccccc2[nH]c1=O 1014561 +O=[S@H]1=Nc2c(CC1)cccc2C 1014970 +O=S1(=O)[N-]Cc2c(O1)cccc2 1015381 +O=S1(=O)NCc2c(O1)cccc2 1015789 +O=S1(=O)NCNc2c1cccc2 1016195 +O=S1(=O)NCCc2c1cccc2 1016601 +O=S1(=O)N=CNc2c1cncc2 1017008 +O=P1c2ccsc2-c2c1ccs2 1017414 +O=P1OCc2c(CO1)cccc2 1017821 +O=C1c2ccccc2[C@@H](N1C)O 1018231 +O=C1c2ccccc2C(=C)N1C 1018636 +O=C1[C@]2(C)CCC[C@@]1(C)CNC2 1019049 +O=C1[C@H](O)c2c(N1C)cccc2 1019459 +O=C1[C@H](F)c2c(N1C)cccc2 1019869 +O=C1[C@@H]2CCC[C@H]1OC(O2)(C)C 1020284 +O=C1[C@@H](O)c2c(N1C)cccc2 1020695 +O=C1SC=C/C/1=C\1/C=CSC1=O 1021105 +O=C1Oc2ccccc2C[C@H]1C 1021513 +O=C1OC[C@H](c2c1cccc2)O 1021921 +O=C1OC[C@@H](c2c1cccc2)O 1022330 +O=C1OCC[C@@]21CCC[C@]2(C)O 1022741 +O=C1OCCOc2c1cccc2 1023143 +O=C1Nc2ccccc2SC1=C 1023546 +O=C1Nc2ccccc2CN1C 1023949 +O=C1Nc2c([C@H]1O)cc(cc2)F 1024359 +O=C1Nc2c([C@@H]1O)cc(cc2)Br 1024771 +O=C1Nc2c(C31CC3)cccc2 1025178 +O=C1NS(=O)(=O)c2c1cccc2 1025586 +O=C1NCc2c(N1)ccc(c2)Cl 1025994 +O=C1NC[C@@H]2[C@H]1C[N@@H+]1[C@H]2CCC1 1026418 +O=C1NCCC[C@]21CCNC2=O 1026824 +O=C1NCCCC21CCCCC2 1027226 +O=C1NC2(CC2)NC(=O)C1(C)C 1027635 +O=C1NC2(C=C2)NC(=O)C1(C)C 1028045 +O=C1NC(=O)c2c(C1)cccc2 1028452 +O=C1NC(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2O1 1028877 +O=C1NC(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1 1029303 +O=C1NC(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1 1029729 +O=C1NC(=O)[C@@H]2[C@H]1[C@H](C)C=CC2 1030150 +O=C1NC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1 1030576 +O=C1NC(=O)NC21CCCCC2 1030981 +O=C1N(C)c2c([C@H]1C)cccc2 1031391 +O=C1N(C)c2c([C@@H]1C)cccc2 1031802 +O=C1COc2c(N1)ccc(c2)F 1032208 +O=C1COc2c(N1)ccc(c2)Cl 1032615 +O=C1CNC(=O)[C@H]2N1CCCC2 1033025 +O=C1CCc2c(O1)ccc(c2)Cl 1033432 +O=C1CCc2c(O1)ccc(c2)Br 1033840 +O=C1CCc2c(N1C)cccc2 1034245 +O=C1CC[C@]2([C@]1(C)CCCC2)O 1034657 +O=C1CC[C@H]2C(=O)[C@]1(C)CCC2 1035071 +O=C1CC[C@@]2([C@@]1(C)CCCC2)O 1035485 +O=C1CCSc2c(N1)cccc2 1035889 +O=C1CCOc2c1c(O)ccc2 1036294 +O=C1CCNc2c(N1)cccc2 1036698 +O=C1CC=Nc2c(N1)cccc2 1037103 +O=C1CC(N2N1CCC2=O)(C)C 1037510 +O=C1CC(C)(C)Cc2c1cc[nH]2 1037919 +O=C1CC(C)(C)CC2=C1CCO2 1038326 +O=C1CC(=O)c2c(O1)cccc2 1038733 +O=C1CC(=Nn2c(N1)nnc2)C 1039140 +O=C1C=Cc2c(CN1)cccc2 1039545 +O=C1C=Cc2c(C1=O)cccc2 1039951 +O=C1C=Cc2c(C1=N)cccc2 1040357 +O=C1C=Cc2c(C1=C)cccc2 1040763 +O=C1C=C[C@]2(C=C1)C=CC(=O)O2 1041176 +O=C1C=CSc2c(N1)cccc2 1041581 +O=C1C=CC(=O)c2c1cccc2 1041988 +O=C1C=CC(=N)c2c1cccc2 1042394 +O1Cc2c(C1)ccc1c2COC1 1042799 +O1BO[C@H]2[C@@H](C1)O[C@H]1[C@@H]2OBO1 1043222 +O/C=C\1/Cc2c(C1=O)cccc2 1043630 +Nn1cnc2c(c1=O)cccc2 1044034 +Nc1nc2nccnc2c(=O)[nH]1 1044441 +Nc1nc2NCCNc2c(=O)[nH]1 1044848 +Nc1nc(N)[nH+]c2c1cccn2 1045255 +Nc1nc(N)[nH+]c2c1cccc2 1045662 +Nc1nc(=O)c2c([nH]1)nccn2 1046071 +Nc1cccc2c1cc[nH]c2=O 1046476 +N=C1c2ccccc2N(C1=O)C 1046881 +N=C1NCCC2(S1)CCCCC2 1047285 +N1[C@@H]2N[C@@H]3[C@H]1N[C@@H]1N[C@H]2N[C@@H]1N3 1047719 +N1Cc2c(C1)c1c([nH]2)cccc1 1048129 +N1CCNCC[NH2+]CCNCC1 1048533 +N1CCNCCNCCNCC1 1048932 +N#Cc1cnc2c(c1)cccc2 1049336 +N#Cc1cccc2c1cccc2 1049738 +N#Cc1ccc2c(c1)cccc2 1050142 +N#Cc1ccc2c(c1)CCCN2 1050546 +N#Cc1ccc(c(c1)C#N)C#N 1050952 +N#Cc1cc(C)cc(c1N)C#N 1051357 +N#Cc1cc(C#N)c(=O)[nH]c1N 1051766 +N#Cc1c(F)c(F)cc(c1F)F 1052172 +N#Cc1c(C)[nH]c2c1cccc2 1052579 +N#C[C@H]1NCCc2c1cccc2 1052985 +N#C[C@H]1CCCc2c1cccc2 1053391 +N#CC1=C(C)NC(=C(C1)C#N)C 1053800 +N#CC1=C(C)C(=N)C(=O)NC1=O 1054210 +N#CC1=C(C#N)C(=O)C=CC1=O 1054619 +N#CC(=c1ccc(=C)cc1)C#N 1055026 +N#C/C=C\C#Cc1ccccc1 1055430 +N#C/C=C\1/OC(C=C1C#N)(C)C 1055840 +Ic1ccc2c(c1O)nccc2 1056243 +Ic1ccc2c(c1)c(=O)cc[nH]2 1056653 +Ic1cc2C=[NH+][BH2-]Oc2c(c1)I 1057067 +Ic1cc(C)c2c(c1)cc(o2)C 1057476 +I/C=C\1/OC(=N)c2c1cccc2 1057885 +I/C=C/1\OC=Nc2c1cccc2 1058292 +Fc1ccc2c(c1)sccc2=O 1058697 +Fc1ccc2c(c1)ccc(=O)o2 1059104 +Fc1ccc2c(c1)c([O-])cc[nH+]2 1059516 +Fc1ccc2c(c1)c(=O)cco2 1059922 +Fc1ccc2c(c1)c(=O)cc[nH]2 1060331 +Fc1ccc2c(c1)C(=O)C(=O)N2 1060740 +Fc1ccc2c(c1)C(=N)C(=O)N2 1061149 +Fc1cc2nccnc2cc1F 1061550 +Fc1cc2ccccc2cc1F 1061951 +F[B-]1(F)[NH+]=Cc2c(O1)cccc2 1062364 +F[B-]1(F)OC=Cc2[n+]1cncc2 1062774 +F[B-]1(F)OC=Cc2[n+]1cccc2 1063184 +F/C=C/1\CNCC2=CCCC[C@H]12 1063594 +Cn1ccc2c(c1=O)cccc2 1063998 +Cn1c(=O)ccc2c1ncnc2 1064402 +Cn1c(=O)ccc2c1cccc2 1064806 +Clc1cnc2c(c1)ccc(c2)Cl 1065213 +Clc1ccc2c(n1)c(C)ccc2 1065621 +Clc1ccc2c(c1)oc(=O)cc2 1066029 +Clc1ccc2c(c1)ccc(n2)C 1066436 +Clc1ccc2c(c1)ccc(=O)o2 1066844 +Clc1ccc2c(c1)ccc(=O)[nH]2 1067255 +Clc1ccc2c(c1)c(=O)cco2 1067663 +Clc1ccc2c(c1)C(=O)C(=O)N2 1068074 +Clc1ccc2c(c1)C(=N)C(=O)N2 1068485 +Clc1ccc2c(c1)C(=C)C(=O)N2 1068896 +Clc1cc2nccnc2cc1Cl 1069300 +Clc1cc2ccccc2cc1Cl 1069705 +Clc1cc(C)c2c(c1)cc(o2)C 1070115 +Cl[Si-]1(Cl)(Cl)NCc2[n+]1cccc2 1070531 +Cc1nc2ccccc2nc1C 1070936 +Cc1nc2ccccc2c(=O)o1 1071340 +Cc1nc2ccccc2c(=O)[nH]1 1071747 +Cc1n[nH]c2c1cc(cn2)C#N 1072154 +Cc1cccc2c1c(=O)[nH]cn2 1072561 +Cc1ccc2c(n1)[nH]ccc2=O 1072968 +Cc1ccc2c(c1)oc(=O)cc2 1073374 +Cc1ccc2c(c1)cccc2C 1073777 +Cc1ccc2c(c1)ccc(n2)Cl 1074183 +Cc1ccc2c(c1)ccc(c2)O 1074589 +Cc1ccc2c(c1)ccc(=O)o2 1074995 +Cc1ccc2c(c1)c(C)ccn2 1075400 +Cc1ccc2c(c1)c(=O)cco2 1075806 +Cc1ccc2c(c1)C(=O)C(=O)N2 1076215 +Cc1ccc(c2c1cccc2)C 1076618 +Cc1cc2ccccc2c(=O)o1 1077022 +Cc1cc(C)nc2c1c(=O)[nH]s2 1077431 +Cc1cc(C)c2c(n1)nccc2 1077837 +Cc1cc(C)c2c(n1)cccc2 1078242 +Cc1cc(C)c2c(c1)oc(c2)C 1078649 +Cc1cc(C)c2c(c1)cc(o2)C 1079056 +Cc1cc(=O)n2c(n1)cccc2 1079462 +Cc1cc(=O)n2c(n1)CCCC2 1079868 +Cc1cc(=O)c2c(o1)cccc2 1080274 +C[Si]1(C)NC=C2C1=CN[Si]2(C)C 1080687 +C[Si](C#Cc1cccnc1)(C)C 1081096 +C[Si](C#Cc1ccccn1)(C)C 1081504 +C[Si](C#Cc1ccccc1)(C)C 1081912 +C[N+]1=CC(c2c1cccc2)(C)C 1082322 +C[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)C 1082746 +C[C@H]1c2ccccc2[BH2-][N+]1(C)C 1083161 +C[C@H]1O[C@@H]2[C@H](C1)[C@@H](O)[C@@H](CO2)O 1083591 +C[C@H]1NC(=O)c2c(N1)cccc2 1084001 +C[C@H]1N=NC=Cc2c1cccc2 1084408 +C[C@@H]1CCc2c(C1=O)cccc2 1084817 +C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@@H](C2)C 1085241 +C[C@@H]1CC[C@H]2C(=C1)C=C[C@@H](C2)C 1085662 +C[C@@H]1CC(c2c1cccc2)(C)C 1086072 +CN1[C@@H]2CCCC[C@H]2N([P@H+]1[BH3-])C 1086494 +CN1C[C@@H]2CN(C[C@H](C1)C2=O)C 1086910 +CN1CCc2c(C1=O)cccc2 1087314 +CN1CC(=O)N2[C@H](C1=O)CCC2 1087725 +CN1C(=O)c2c(C1=O)cccc2 1088132 +CN1C(=O)[C@@H]2[C@H](C1=O)CC=CC2 1088549 +CN1C(=O)N(C)C(=O)C(=C)C1=O 1088960 +CC=C1C(=O)OC(OC1=O)(C)C 1089368 +CC1C(=O)c2c(C1=O)cccc2 1089775 +CC1=Cc2c(C1)c(C)ccc2C 1090181 +CC1=CCn2c(=N1)sc(=C)c2=O 1090590 +CC1=CCC[C@]2([C@H]1CCCC2)C 1091002 +CC1=CCC[C@@]2([C@@H]1CCCC2)C 1091415 +CC1=CCC2=C(N1)CCCC2=O 1091821 +CC1=C2C(=O)OC[C@@]2(CCC1)C 1092232 +CC1=C(C)S/C(=C/2\SC=CS2)/S1 1092644 +CC1(C)[NH+]=CC2(C1)CCCCC2 1093058 +CC1(C)COC2(OC1)C=CC=C2 1093465 +CC1(C)CCc2c(O1)cccc2 1093870 +CC1(C)CCCc2c1cccc2 1094273 +CC1(C)C=Cc2c(O1)cccc2 1094679 +CC(C#Cc1ccccc1)(O)C 1095083 +CC#[N+][BH-]1[C@@H]2CCC[C@H]1CCC2 1095501 +CC#Cc1ccc(cc1)C#CC 1095904 +C=C1c2ccsc2-c2c1ccs2 1096309 +C=C1c2ccccc2N(C1=O)C 1096716 +C=C1Nc2c(C1(C)C)cccc2 1097122 +C=C1NC(=O)c2c(N1)cccc2 1097529 +C=C1C[C@H]2O[C@@H]1c1c2cccc1 1097942 +C=C1COc2c(C1=O)cccc2 1098347 +C=C1CCc2c(C1=O)cccc2 1098752 +C=C1C(=O)c2c(C1=O)cccc2 1099160 +C=C1C(=O)C(=C)C(=O)C(=C)C1=O 1099573 +C1Oc2c(O1)cc1c(c2)occ1 1099980 +C1O[C@H]2[C@@H](C1)c1c(N2)cccc1 1100396 +C1O[C@@H]2[C@H](N1)c1c(C2)cccc1 1100812 +C1O[C@@H]2[C@H](C1)c1c(N2)cccc1 1101228 +C1N[C@H]2[C@@H](C1)c1c(N2)cccc1 1101644 +C1N[C@@H]2[C@H](C1)c1c(N2)cccc1 1102060 +C1NCC[NH2+]CC[NH2+]CC[NH2+]C1 1102474 +C1NCCSCCSCCSC1 1102873 +C1NCCC[NH2+]CCC[NH2+]CC1 1103285 +C1Cc2c(C1)cc1c(c2)CCC1 1103692 +C1Cc2c(C1)c1c([nH]2)cccc1 1104102 +C1C[C@H]2NCCn3c2c(C1)cc3 1104511 +C1C[C@@H]2CC[C@H](C1)[N+]12CCCC1 1104928 +C1CNCC[NH2+]CCNCC[NH2+]1 1105337 +C1CNCCOCCNCCO1 1105736 +C1CC[C@]23[C@@H](C1)C[C@@H](O3)OC=C2 1106157 +C1CCCc2c(CC1)nccc2 1106560 +C1CCCCCCCCCCC1 1106959 +C1=Cc2c3c([CH-]1)[cH-]cc3ccc2 1107373 +C1=Cc2[cH-]cc3c2c([CH-]1)ccc3 1107787 +C1=C[C@H]2O[C@@H]1[C@@H]1[C@H]2[C@@H]2O[C@H]1C=C2 1108221 +C1=CC2=CC=CC3=C[CH-]C(=C1)[C+]23 1108638 +C/C=C\1/C(=O)OC(=O)C1=C(C)C 1109050 +C/C=C/1\C(=O)OC(=O)C1=C(C)C 1109462 +Brc1ccc2c(c1)cccc2Br 1109867 +Brc1ccc2c(c1)ccc(c2)Br 1110276 +Brc1ccc2c(c1)ccc(=O)o2 1110685 +Brc1ccc2c(c1)cc(cc2)Br 1111093 +Brc1ccc2c(c1)c(=O)cco2 1111502 +Brc1ccc2c(c1)NC(=O)C2=C 1111911 +Brc1ccc2c(c1)CC(=O)N2C 1112319 +Brc1ccc2c(c1)C(=O)NC2=O 1112728 +Brc1ccc2c(c1)C(=O)C(=O)N2 1113139 +Brc1ccc2c(c1)C(=N)C(=O)N2 1113550 +Brc1cc2CNCNc2c(c1)Br 1113956 +Brc1cc(C)c2c(c1)cc(o2)C 1114366 +Brc1cc(Br)c2c(c1)nccc2 1114774 +Brc1c(Br)cc2n1CCNC2=O 1115182 +Br/C=C/1\CCCc2c1cccc2 1115590 +c1sc2c(n1)[nH]c1c2scn1 1115998 +c1ccc2c(c1)[C@H]1C[C@H]1C=C2 1116381 +c1cc2c[nH+]p3[n+]2c(c1)c[nH+]3 1116764 +c1cc2c(s1)sc1c2ccs1 1117137 +c1cc2c(s1)c1c(s2)ccs1 1117514 +c1cc2c(s1)c1c([nH]2)ccs1 1117894 +c1cc2c(s1)[C@@H]1CC[C@H]2CC1 1118277 +c1cc2c(-c3c([SiH2]2)ccs3)s1 1118658 +c1cc2C=[NH+][Se+]3[n+]2c(c1)C=[NH+]3 1119050 +[SiH2]1O[Si@@H]2O[SiH2]O[Si@H](O1)O[SiH2]O2 1119447 +[OH2+]c1ccc2c(c1)cccc2 1119827 +[O-]c1cccc2c1nccc2 1120198 +[O-]c1ccc2c(c1)cccc2 1120571 +[O-]c1ccc2c([nH+]1)cccc2 1120948 +[O-]c1cc(C)c(c(=O)[nH]1)C#N 1121328 +[O-]c1cc(=O)n(c(=O)n1C)C 1121705 +[O-][n+]1cn(c2c1cccc2)[O-] 1122084 +[O-][n+]1ccnc2c1cccc2 1122458 +[O-][n+]1cccc2c1cccc2 1122832 +[O-][n+]1ccc2c(c1)cccc2 1123208 +[O-][N+]1=C[N+](=O)C(C1(C)C)(C)C 1123593 +[O-][N+]1=C[C@H]2[C@@H](C1)OC(O2)(C)C 1123983 +[O-]N1C=[N+](C(C1(C)C)(C)C)[O-] 1124367 +[O-]N1C(C)(C)CCCC1(C)C 1124742 +[O-]C1=CC(=O)/C/1=C/1\[CH-]C=CN1 1125127 +[NH3+]c1cccc2c1cccc2 1125500 +[NH2+]=[P@@H]1[N-]P(=NP(=N1)(Cl)Cl)(Cl)Cl 1125894 +[N-]=C=C1S[N-]C2=C1SC=CS2 1126279 +[2H]c1cc([2H])c(c(c1[2H])[2H])[2H] 1126669 +[2H]c1c([2H])[nH+]c(c(c1[2H])[2H])[2H] 1127060 +S=c1occc2c1cccc2 1127429 +S=c1[nH]c2c(s1)c(=O)[nH]cn2 1127810 +Oc1cccc2c1nccc2 1128180 +Oc1cccc2c1cccc2 1128548 +Oc1cccc2c1[nH+]ccc2 1128920 +Oc1cccc2c1CC=CC2 1129289 +Oc1ccc2c(c1)nccc2 1129659 +Oc1ccc2c(c1)cccc2 1130029 +Oc1ccc2c(c1)C(=O)CC2 1130402 +Oc1cc[o+]c2c1cccc2 1130773 +O[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 1131164 +O[C@H]1c2ccccc2C1(C)C 1131538 +O[C@H]1OC[C@H]2[C@@H]1OC(O2)(C)C 1131923 +O[C@H]1CO[C@H]2[C@@H]1OC(O2)(C)C 1132308 +O[C@H]1CC=Cc2c1cccc2 1132681 +O[C@H]1CC(C)(C)C=C(C1=O)C 1133059 +O[C@@H]1c2ccccc2C1(C)C 1133434 +O[C@@H]1[C@@H]2C[C@@H]3C[C@H]1O[C@H](O2)O3 1133829 +O[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 1134224 +O[C@@H]1Cn2cc[nH+]c2C[C@H]1O 1134605 +O[C@@H]1C[N@@]2[C@H]([C@@H]1O)[C@H](CC2)O 1134999 +O[C@@H]1C[C@H]2C([C@]1(C)cc2)(C)C 1135385 +O[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C 1135773 +O[C@@H]1CO[C@H]2[C@@H]1OC(O2)(C)C 1136159 +O[C@@H]1CO[C@@H]2[C@H]1OC(O2)(C)C 1136545 +O[C@@H]1CCc2c(N1)cccc2 1136920 +O[C@@H]1CCOc2c1cccc2 1137293 +O[C@@H]1CCO[C@H]2[C@H]1OCOC2 1137674 +O[C@@H]1CC=Cc2c1cccc2 1138048 +O[C@@H]1CC(C)(C)C=C(C1=O)C 1138427 +OC1CCC(CC1)(C#N)C#N 1138799 +O=c1ocnc2c1cccc2 1139168 +O=c1occc2c1cccc2 1139537 +O=c1nc[n-]c2c1ccnc2 1139909 +O=c1cnc2c(o1)cccc2 1140280 +O=c1cnc2c([nH]1)cccc2 1140654 +O=c1ccsc2c1cccc2 1141023 +O=c1ccoc2c1cccc2 1141393 +O=c1ccnc2n1cccc2 1141762 +O=c1cccc2n1cccc2 1142131 +O=c1ccc2c(o1)cccc2 1142502 +O=c1ccc2c([nH]1)ncnc2 1142876 +O=c1ccc2c([nH]1)cccc2 1143250 +O=c1cc[nH]c2c1cncn2 1143622 +O=c1cc[nH]c2c1cccn2 1143994 +O=c1cc[nH]c2c1cccc2 1144366 +O=c1[nH]ncc2c1cccc2 1144738 +O=c1[nH]cnc2c1nccn2 1145110 +O=c1[nH]cnc2c1cccc2 1145482 +O=c1[nH]ccc2c1ccn2C 1145854 +O=c1[nH]ccc2c1cccn2 1146226 +O=c1[nH]ccc2c1cccc2 1146598 +O=c1[nH]c(=O)n2n1CC=CC2 1146974 +O=c1[nH]c(=O)c2c([nH]1)nc[nH]2 1147357 +O=[S@H]1=Nc2c(CC1)cccc2 1147733 +O=[P@]12C[N@]3C[N@@](C2)C[N@@](C1)C3 1148123 +O=[N+]1C(C)(C)CCCC1(C)C 1148500 +O=S1(=O)NCc2c1cccc2 1148872 +O=S1(=O)N=Cc2c1cccc2 1149246 +O=S1(=O)C=Cc2c1cccc2 1149620 +O=C1[C@@H]2C[N@@]3C[C@H]1C[N@](C2)C3 1150010 +O=C1[C@@H](C)Nc2c1cccc2 1150386 +O=C1Oc2c(C1)cc(cc2)Cl 1150760 +O=C1O[C@H]2C([C@]1(C)CC2)(C)C 1151143 +O=C1O[C@@H]2C([C@@]1(C)CC2)(C)C 1151527 +O=C1O[C@@H]([C@]2(N1CCO2)C)C 1151908 +O=C1O[BH-]2[N+](C1)(C)CC(=O)O2 1152291 +O=C1OC[C@H]2[C@@H]1OC(O2)(C)C 1152673 +O=C1OC[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1 1153063 +O=C1OC[C@@H]2[C@H]1OC(O2)(C)C 1153445 +O=C1OCCc2c1cccc2 1153814 +O=C1OC(C)(C)OC(=O)C1C 1154188 +O=C1OC(C)(C)OC(=O)C1=C 1154563 +O=C1OC(=O)c2c1cccc2 1154935 +O=C1OC(=O)[C@@H]2[C@H]1CC=CC2 1155317 +O=C1OC(=C)c2c1cccc2 1155689 +O=C1Nc2c([C@H]1O)cccc2 1156064 +O=C1Nc2c([C@H]1C)cccc2 1156439 +O=C1Nc2c([C@@H]1O)cccc2 1156815 +O=C1Nc2c([C@@H]1C)cccc2 1157191 +O=C1Nc2c(C1)cc(cc2)F 1157564 +O=C1Nc2c(C1)cc(cc2)Cl 1157938 +O=C1Nc2c(C1)cc(cc2)C 1158312 +O=C1Nc2c(C1)cc(cc2)Br 1158686 +O=C1N[C@H](c2c1cccc2)O 1159062 +O=C1N[C@@]2(C)CC[C@@H]1C(=O)N2 1159445 +O=C1N[C@@H](c2c1cccc2)O 1159821 +O=C1N[C@@H](c2c1cccc2)C 1160197 +O=C1NNC(=O)C21CCCC2 1160569 +O=C1NCc2c1cccc2N 1160938 +O=C1NCc2c(O1)cccc2 1161309 +O=C1NCc2c(N1)cccc2 1161680 +O=C1NCc2c(C1)cccc2 1162051 +O=C1NCSc2c1cccc2 1162420 +O=C1NCNc2c1cccc2 1162790 +O=C1NCCn2c1ccc2Br 1163160 +O=C1NCCc2c1cccc2 1163530 +O=C1NCC2(C1)CCCCC2 1163901 +O=C1NC(=O)c2c1nccc2 1164273 +O=C1NC(=O)c2c1cccc2 1164645 +O=C1NC(=O)[C@@H]2[C@H]1CCCC2 1165026 +O=C1NC(=O)[C@@H]2[C@H]1CC=CC2 1165408 +O=C1NC(=O)[C@@H]2C[C@H]1CCC2 1165789 +O=C1NC(=O)N[C@@]21CC=CC2 1166166 +O=C1NC(=O)NC21CCCC2 1166538 +O=C1NC(=O)CC21CCCC2 1166910 +O=C1NC(=O)C2=C1CCCC2 1167283 +O=C1NC(=N)c2c1cccc2 1167655 +O=C1NC(=C)c2c1cccc2 1168027 +O=C1N(C)Cc2c1cccc2 1168398 +O=C1Cc2c(N1C)cccc2 1168769 +O=C1Cc2c(N1)cc(cc2)Br 1169143 +O=C1Cc2c(N1)c(Cl)ccc2 1169518 +O=C1Cc2c(N1)c(Br)ccc2 1169893 +O=C1C[C@@H]2N1CC([S@@]2=O)(C)C 1170277 +O=C1C[C@@H]2C([C@@]1(C)CC2)(C)C 1170662 +O=C1C[C@@H](c2c1cccc2)O 1171038 +O=C1C[C@@H](c2c1cccc2)C 1171414 +O=C1CSc2c(N1)cccc2 1171785 +O=C1CSC2(N1)CCCCC2 1172157 +O=C1COc2c(N1)cccc2 1172529 +O=C1CO[B-]2(O1)OCC(=O)O2 1172906 +O=C1CNc2c(N1)cccc2 1173277 +O=C1CNP2(O1)NCC(=O)O2 1173651 +O=C1CNC(=O)[C@H]2N1CCC2 1174028 +O=C1CN=Cc2c(N1)scc2 1174400 +O=C1CCc2c1cccc2Br 1174771 +O=C1CCc2c(O1)cccc2 1175143 +O=C1CCc2c(N1)cccc2 1175514 +O=C1CC[C@]2([C@H](C1)CCC2)C 1175894 +O=C1CC[C@@H]2[C@@H](C1)CCCC2 1176275 +O=C1CC[C@@H]2C(=C1)CCCC2 1176652 +O=C1CCOc2c1cccc2 1177021 +O=C1CCNc2c1cccc2 1177390 +O=C1CCCc2c1cccc2 1177759 +O=C1CCC2(CC1)OCCO2 1178130 +O=C1CC=Cc2c1cccc2 1178500 +O=C1CC(C)(C)CC(=O)C1=N 1178875 +O=C1CC(C)(C)CC(=O)C1=C 1179250 +O=C1CC(=O)c2c1cccc2 1179622 +O=C1C=C[C@]2(C=C1)CC=CC2 1179999 +O=C1C=C[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1 1180389 +O=C1C=C[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1 1180779 +O=C1C=CC2(O1)CCCCC2 1181151 +O=C1C=C(c2c1cccc2)[O-] 1181526 +O=C1C=C(Cl)C(=O)C(=C1Cl)Cl 1181905 +O=C1C=C(C)C(=O)C(=C1C)C 1182284 +O=C1C(=O)Nc2c1cccc2 1182656 +O=C1C(=C)Sc2c1cccc2 1183028 +O=C1C(=C)Oc2c1cccc2 1183401 +O=C1C(=C)Nc2c1cccc2 1183773 +O=C1C(=C)Cc2c1cccc2 1184145 +O1COCC2(C1)COCOC2 1184515 +O1CC[N+]23[SiH-]1(OCC3)OCC2 1184895 +O1BOCC2(C1)COBOC2 1185266 +O1BOBO[B-]21OBOBO2 1185637 +Nc1ncnc2c1cccc2 1186005 +Nc1nc2occc2c([nH+]1)N 1186379 +Nc1nc2[nH]ccc2c([nH+]1)N 1186756 +Nc1nc(N)c2c(n1)[nH]cn2 1187131 +Nc1nc(Cl)c2c(n1)[nH]cn2 1187507 +Nc1cnnc2c1cccc2 1187876 +Nc1cccc2c1cccc2 1188244 +Nc1ccc2c(n1)cccc2 1188614 +Nc1ccc2c(c1)cncn2 1188984 +Nc1ccc2c(c1)cccc2 1189354 +Nc1ccc2c([nH+]1)cccc2 1189728 +Nc1cc(=O)n(c(=O)n1C)C 1190102 +Nc1[nH]c(=O)c2c(n1)[nH]cn2 1190481 +Nc1[nH]c(=O)c2c(n1)[nH]cc2 1190860 +Nc1[nH]c(=O)c2c(n1)[nH]c[nH+]2 1191243 +Nc1[nH+]ccc2c1cccc2 1191615 +N=c1occc2c1cccc2 1191984 +N=c1ccc2c(o1)cccc2 1192355 +N=c1[nH]ncc2c1cccc2 1192727 +N=c1[nH]cnc2c1cccc2 1193099 +N=C1OCCc2c1cccc2 1193468 +N=C1OC(=C)c2c1cccc2 1193840 +N=C1NC(=N)c2c1cccc2 1194212 +N=C1N=C(c2c1cccc2)N 1194584 +N=C1C[C@@H]2C([C@@]1(C)CC2)(C)C 1194968 +N=C1CCCc2c1cccc2 1195337 +N=C1C(=O)Nc2c1cccc2 1195709 +N1C[C@H]2[C@@H](C1)[N@]1[C@@H](C2)CSC1 1196100 +N1C[C@@H]2[C@H](C1)[N@@]1[C@H](C2)CSC1 1196492 +N1CCc2c(CC1)cccc2 1196863 +N#Cc1csc2c1CCCC2 1197232 +N#Cc1cnn2c1nccc2 1197602 +N#Cc1cnc(c(c1)C#N)N 1197974 +N#Cc1cccc(c1N)C#N 1198344 +N#Cc1ccc2c(c1)cc[nH]2 1198718 +N#Cc1ccc2c(c1)[nH]cn2 1199092 +N#Cc1cc2c([nH]1)cccc2 1199466 +N#Cc1cc(Cl)ccc1C#N 1199837 +N#Cc1c[nH]c2c1cccc2 1200210 +N#C[C@H]1CNc2c1cccc2 1200583 +N#C[C@H]1CCC[C@]([C@@H]1C)(C)O 1200966 +N#C[C@@H]1CCC[C@@]([C@H]1C)(C)O 1201350 +N#CC(=C1C=COC=C1)C#N 1201723 +N#C/C=C\1/OC(=O)C(=C1Cl)Cl 1202102 +N#C/C=C\1/C=CCC(C1)(C)C 1202480 +N#C/C=C/1\C=CCC(C1)(C)C 1202856 +Ic1cnc2c(c1)cccc2 1203226 +Ic1cccc2c1cccc2 1203595 +Ic1ccc2c(c1)cccn2 1203966 +Ic1ccc2c(c1)cc(o2)C 1204339 +Ic1cc(C)c2c(c1)cco2 1204712 +Ic1c[nH]c2c1c(N)ncn2 1205086 +Fc1cncc2c1cccc2 1205455 +Fc1cccc2c1nccc2 1205823 +Fc1cccc2c1cccc2 1206191 +Fc1ccc2c(c1)cccc2 1206561 +Fc1ccc2c(c1)cc(o2)C 1206933 +Fc1ccc2c(c1)CCCO2 1207303 +Fc1cc2[nH]cnc2cc1F 1207674 +Fc1cc(F)c(c(c1I)F)I 1208046 +Fc1cc(F)c(c(c1F)[NH3+])F 1208425 +Fc1cc(F)c(c(c1F)N)F 1208797 +Fc1cc(F)c(c(c1F)I)F 1209169 +Fc1cc(F)c(c(c1F)F)F 1209542 +Fc1cc(F)c(c(c1F)Br)F 1209915 +Fc1cc(C)c2c(c1)cco2 1210288 +Fc1c[nH]c2c1c(N)ncn2 1210661 +Fc1c(F)cc(c(c1F)F)I 1211033 +F[C@@H]1C[C@H](F)[C@@H]([C@H]([C@@H]1F)C)F 1211429 +F[C@@H]1C[C@H](F)[C@@H]([C@@H]([C@@H]1F)C)F 1211825 +F[B-]1(F)OC=Nc2[n+]1ccs2 1212202 +FP1=NP(=NP(=N1)(F)F)(F)F 1212580 +FC1(F)C(F)(F)C=CC1(F)F 1212958 +Cn1nnc2n(c1=O)cnc2 1213329 +Cn1ncc2c1c(=O)[nH]cn2 1213703 +Cn1nc(c2c1cccc2)Cl 1214074 +Cn1cnc2c(c1=O)cn[nH]2 1214449 +Cn1cnc2c(c1=O)cc[nH]2 1214823 +Cn1cc(c2c1cccc2)C 1215193 +Cn1c(C)cc2c1cccc2 1215563 +Cn1c(Br)cc2c1cccc2 1215934 +Cn1c(=O)[nH]c2c1cccc2 1216309 +Cn1c(=N)sc2c1cccc2 1216680 +Cn1c(=N)[nH]c2c1cccc2 1217055 +Clc1nc[n+]2c(c1)C=CO[BH2-]2 1217435 +Clc1nc(Cl)c2c(n1)[nH]cn2 1217813 +Clc1cnc2c(n1)cccc2 1218186 +Clc1ccnc2c1cccc2 1218556 +Clc1cccc2c1nccc2 1218926 +Clc1cccc2c1cccc2 1219296 +Clc1ccc2c(n1)nccc2 1219668 +Clc1ccc2c(n1)cccc2 1220040 +Clc1ccc2c(n1)[nH]nc2C 1220415 +Clc1ccc2c(c1)nccn2 1220787 +Clc1ccc2c(c1)nccc2 1221159 +Clc1ccc2c(c1)cccn2 1221531 +Clc1ccc2c(c1)cccc2 1221903 +Clc1ccc2c(c1)cc(o2)C 1222277 +Clc1ccc2c(c1)[nH]c(=O)[nH]2 1222658 +Clc1ccc2c(c1)[nH+]ccc2 1223034 +Clc1ccc2c(c1)CCC2=O 1223407 +Clc1cc2O[BH2-]Oc2cc1Cl 1223783 +Clc1cc(Cl)c(c(c1Cl)Cl)Cl 1224162 +Clc1cc(C)c2c(c1)cco2 1224540 +Clc1c(O)cc(c(c1Cl)Cl)Cl 1224917 +Cl[PH+]1N=P(Cl)(Cl)[N-]P(=N1)(Cl)Cl 1225309 +ClP1=NP(=NP(=N1)(Cl)Cl)(Cl)Cl 1225699 +ClC1=CCOc2c1cccc2 1226077 +Cl/C=C/[I+]c1ccc(cc1)C 1226453 +Cc1nccc2c1cccc2 1226823 +Cc1n[nH]c2c1N=CCCN2 1227195 +Cc1n[nH]c2c1CCC(=O)N2 1227569 +Cc1cnc2c(n1)cccc2 1227939 +Cc1cnc2c(c1)cccc2 1228309 +Cc1ccnc2c1cccn2 1228677 +Cc1ccnc2c1cccc2 1229045 +Cc1cccc2c1nccc2 1229413 +Cc1cccc2c1cccc2 1229781 +Cc1ccc2c(n1)scc2N 1230151 +Cc1ccc2c(n1)nccc2 1230522 +Cc1ccc2c(n1)cccc2 1230892 +Cc1ccc2c(c1)cccn2 1231262 +Cc1ccc2c(c1)cccc2 1231632 +Cc1ccc2c(c1)cc(o2)C 1232004 +Cc1ccc2c(c1)[nH]c(=O)o2 1232380 +Cc1ccc2c(c1)CNCO2 1232750 +Cc1ccc2c(c1)CCCN2 1233120 +Cc1ccc2c(c1)CCC=C2 1233491 +Cc1ccc2c([nH+]1)nccc2 1233865 +Cc1ccc(c2c1CNC2)C 1234235 +Cc1ccc(c2c1CCC2)C 1234605 +Cc1cc2occc2cc1C 1234973 +Cc1cc2[nH]cnc2cc1C 1235344 +Cc1cc2[nH+]c[nH]c2cc1C 1235719 +Cc1cc(C)c2n(n1)cnc2 1236091 +Cc1cc(C)c2c(c1)cco2 1236463 +Cc1cc(C)c(c(c1C)C)C 1236835 +Cc1cc(C)c(c(c1C)Br)C 1237208 +Cc1cc(C)[nH]c(=O)c1C#N 1237584 +Cc1cc(C)[n+]2c(n1)nc[n-]2 1237962 +Cc1cc(=O)n2c([nH]1)ncn2 1238338 +Cc1[nH]c2c(c1C)cccc2 1238711 +C[n+]1cn(c2c1cccc2)C 1239084 +C[n+]1ccnc2c1cccc2 1239455 +C[n+]1cccc2c1cccc2 1239826 +C[n+]1ccc2c(c1)cccc2 1240199 +C[Si]1(C)C=Cc2c1cccc2 1240573 +C[Si](C#Cc1scnc1)(C)C 1240948 +C[Si](C#Cc1cccs1)(C)C 1241324 +C[N+]1=CC(=C)c2c1cccc2 1241701 +C[C@]12O[C@H]3C[C@@H](O2)C[C@@H](O1)C3 1242092 +C[C@H]1NC[C@H]2[C@@H]1C(=O)NC2=O 1242477 +C[C@H]1CCc2c(N1)cccc2 1242851 +C[C@H]1C=Cc2c(N1)cccc2 1243226 +C[C@H]1C=C[C@@H]2[C@@H](C1)CCCC2 1243611 +C[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 1244006 +C[C@@H]1NCCc2c1cccc2 1244379 +C[C@@H]1CCCc2c1cccc2 1244752 +C[C@@H]1C=Cc2c(N1)cccc2 1245128 +CN1C[C@@H]2CNC[C@H](C1)C2=O 1245508 +CN1CCc2c(C1)cccc2 1245878 +CN1CCCc2c1cccc2 1246246 +CN1CC=Nc2c1cccc2 1246615 +CN1CC(=O)N([C@H](C1=O)O)C 1246993 +CN1C(C)(C)CCCC1(C)C 1247365 +CN1C(=O)[C@@H]2[C@H](C1=O)CNC2 1247748 +CN1C(=O)CC(=O)N(C1=O)C 1248123 +CC=[P-]1(=O)OCC(CO1)(C)C 1248500 +CC1=[NH+]CNc2c1cccc2 1248874 +CC1=CCC[C@@]2(O1)CCCO2 1249249 +CC1(C)[C@H]2[NH+]=CN[C@]1(C)CC2 1249633 +CC1(C)Oc2c(O1)cccc2 1250005 +CC1(C)O[C@H]2[C@H](O1)CC=CC2 1250386 +CC1(C)O[C@H]2[C@@H](O1)CCC=C2 1250768 +CC1(C)O[C@@H]2[C@H](O1)CCCC2 1251149 +CC1(C)Cc2c(O1)cccc2 1251521 +CC1(C)CCc2c1cccc2 1251891 +CC1(C)C=[NH+]c2c1cccc2 1252266 +CC1(C)C=Nc2c1cccc2 1252637 +CC1(C)C=Cc2c1cccc2 1253008 +CC(C#Cc1cccs1)(C)C 1253379 +CC(=C1C(=O)OC(=O)C1=C)C 1253756 +CC#Cc1ccc(c(c1)I)[O-] 1254130 +CC#Cc1c[nH+]c(nc1N)N 1254504 +CC#CC#Cc1ccccc1 1254872 +C=[N+]1C(C)(C)CCCC1(C)C 1255248 +C=CC#Cc1ccc(cc1)C 1255618 +C=C1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 1256009 +C=C1OC=Nc2c1cccc2 1256379 +C=C1CNc2c(N1)cccc2 1256750 +C=C1CCC[C@]2([C@H]1CCC2)C 1257128 +C=C1C=Cc2c(O1)cccc2 1257500 +C=C1C(=O)Oc2c1cccc2 1257872 +C=C1C(=O)Nc2c1cccc2 1258244 +C=C1C(=O)Nc2[n+]1cccc2 1258619 +C1NP23[N+](C1)(CCN3)CCN2 1258996 +C1Cn2c(O1)c1[n+](c2)CCO1 1259374 +C1C[N@@]2CCO[Si@@H](O1)OCC2 1259754 +C1C[C@H]2O[C@@H]1c1c2cccc1 1260134 +C1C[C@H]2C[C@@H]1c1c2cccc1 1260513 +C1C[C@H]2CC[C@@H]1c1c2csc1 1260892 +C1CSc2c(NC1)cccc2 1261263 +C1COc2c(CN1)cccc2 1261634 +C1CNP2(=N[PH2]=N[PH2]=N2)NC1 1262015 +C1CCCc2c(CC1)[nH]nn2 1262391 +C1CCC2(CC1)CCN=CS2 1262762 +C1C=Nc2c(SC1)cccc2 1263134 +C1C=Nc2c(NC1)cccc2 1263506 +C1C=Nc2c(N=C1)cccc2 1263878 +C1C=Nc2c(CS1)cccc2 1264249 +C1=C[C@H]2O[C@@H]1c1c2cccc1 1264630 +C1=CNc2c(CS1)cccc2 1265001 +C/C=C/1\C(=O)OC(=CC1=O)C 1265379 +Brc1cnc2c(c1)ncn2C 1265750 +Brc1cccc2c1cccn2 1266120 +Brc1cccc2c1cccc2 1266490 +Brc1ccc2c(c1)ccn2C 1266862 +Brc1ccc2c(c1)cccn2 1267234 +Brc1ccc2c(c1)cccc2 1267606 +Brc1ccc2c(c1)cc(o2)C 1267980 +Brc1ccc2c(c1)cc([nH]2)C 1268357 +Brc1ccc2c(c1)CNCO2 1268729 +Brc1ccc2c(c1)CCCO2 1269101 +Brc1ccc2c(c1)CCCC2 1269473 +Brc1ccc2c(c1)CCC2=O 1269846 +Brc1cc2[nH]c(=O)[nH]c2nc1 1270225 +Brc1cc(C)c2c(c1)cco2 1270599 +Brc1cc(Br)c(c(c1Br)Br)Br 1270977 +c1cnc2c(c1)nccc2 1271351 +c1cnc2c(c1)cccn2 1271688 +c1cnc2c(c1)c[nH+]cc2 1272029 +c1ccc2c(n1)nccn2 1272366 +c1ccc2c(c1)ncnc2 1272703 +c1ccc2c(c1)nccn2 1273040 +c1ccc2c(c1)nccc2 1273377 +c1ccc2c(c1)cnnc2 1273714 +c1ccc2c(c1)cncc2 1274051 +c1ccc2c(c1)cccc2 1274388 +c1ccc2c(c1)c[nH+]nc2 1274729 +c1ccc2c(c1)c[nH+]cc2 1275070 +c1ccc2c(c1)[nH+]ncn2 1275411 +c1ccc2c(c1)[nH+]cnc2 1275752 +c1ccc2c(c1)[nH+]ccn2 1276093 +c1ccc2c(c1)[nH+]ccc2 1276434 +c1ccc2c(c1)SN=CN2 1276772 +c1ccc2c(c1)C=[NH+][BH2-]O2 1277120 +c1ccc2c(c1)C=[NH+]CN2 1277462 +c1ccc2c(c1)C=[NH+]CC2 1277804 +c1ccc2c(c1)C=NNC2 1278142 +c1ccc2c(c1)C=NCC2 1278480 +c1ccc2[n+](c1)cccc2 1278820 +c1ccc2-c(cc1)ccc2 1279158 +c1cc[cH+]c2c(c1)cc[cH-]2 1279503 +c1cc[cH+]c2c(c1)[cH-]cc2 1279848 +c1c[c-]c2c(c1)cccc2 1280188 +c1[c-][c-]c2c(n1)nc[c-]c2 1280534 +[n-]1cnc2c1[nH+]cc(c2)Br 1280879 +[n-]1cnc2[n+]1ccc(n2)C 1281223 +[c-]1[c-]cc2c([c-]1)c[c-]cn2 1281572 +[Se]=c1[nH]c2c([nH]1)cccc2 1281919 +[O-]n1n[nH+]c2c1cccc2 1282262 +[O-]c1[nH]c2c([nH+]1)cccc2 1282609 +[O-]c1[nH]c2[n+](c1)cccc2 1282955 +[O-][n+]1n[nH]c2c1cccc2 1283299 +[O-]C1=CC(=O)OC(O1)(C)C 1283643 +[O-]C1=CC(=O)CC(C1)(C)C 1283987 +[NH2+]=c1[nH]cnc2c1nc[nH]2 1284334 +[NH2+]=[B-]1[C@@H]2CCC[C@H]1CCC2 1284687 +[NH2+]=[B-]1OC(C(O1)(C)C)(C)C 1285037 +[NH2+]=[B-]1NCc2c1cccc2 1285381 +[NH2+]1CCc2c(C1)cccc2 1285723 +[BH2-]=C1NC(CC1(C)C)(C)C 1286068 +[BH-]1=[NH+]c2c(C=C1)cccc2 1286415 +[BH+2]123[BH+3]456[BH+3]781[BH+3]192[BH+3]234[BH+3]345[BH+3]567[BH+3]681[BH+3]923[BH+2]456 1286826 +[2H]C([N+]([2H])([2H])[2H])C([2H])([2H])[2H] 1287191 +[2H]C(C(=N)C([2H])([2H])[2H])([2H])[2H] 1287551 +S=c1sc2c([nH]1)cccc2 1287892 +S=c1[nH]cc2n1cccc2 1288233 +S=c1[nH]c2c([nH]1)cccc2 1288578 +S=[P@@H]1C=C2C(=C1)CCCC2 1288924 +S1[C@@H]2S[C@@H]3S[C@H]1S[C@H](S2)S3 1289283 +S1SSc2c(SS1)csc2 1289626 +Oc1csc2c1cccc2 1289967 +Oc1ccc2c(c1)scn2 1290305 +Oc1ccc2c(c1)scc2 1290643 +Oc1ccc2c(c1)occ2 1290981 +Oc1ccc2c(c1)cc[nH]2 1291321 +Oc1ccc2c(c1)[nH]nc2 1291661 +Oc1ccc2c(c1)OCO2 1291998 +Oc1cc(C)c(c(c1)C)Cl 1292338 +Oc1cc(Br)c(cc1Br)O 1292678 +O[C@H]1C[C@H](O)C(=C)C(=C)C1 1293029 +O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)C 1293383 +O[C@H]1CCc2c1cccc2 1293722 +O[C@@H]1C[NH2+][C@H]([C@H]([C@H]1O)O)C 1294081 +O[C@@H]1C[C@H]2[C@@H](C1)C[C@H](C2)O 1294438 +O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C 1294795 +O[C@@H]1C[C@@H]2C([C@H]1CC2)(C)C 1295148 +O[C@@H]1C[C@@H](O)[C@@H](C(=O)C1)O 1295503 +O[C@@H]1CO[C@H]2[C@@H](C1)OCC2 1295854 +O[C@@H]1CO[C@H]([C@H]([C@H]1O)O)O 1296208 +O[C@@H]1CO[C@H]([C@H]([C@H]1O)O)C 1296562 +O[C@@H]1CO[C@H]([C@H]([C@@H]1O)O)O 1296917 +O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O 1297272 +O[C@@H]1CO[C@@H]([C@H]([C@H]1O)O)O 1297627 +O[C@@H]1CO[C@@H]([C@@H]([C@H]1O)[NH3+])O 1297988 +O[C@@H]1CO[C@@H]([C@@H]([C@H]1O)O)O 1298344 +O[C@@H]1CN[C@]2([C@@H]1CCC2)C 1298694 +O[C@@H]1CCc2c1cccc2 1299034 +O[C@@H]1CC[C@H]2C[C@@H]1C2(C)C 1299385 +O[C@@H]1C=Nc2c1cccc2 1299726 +OCC#Cc1ccccc1 1300060 +OC1Cc2c(C1)cccc2 1300397 +OC1C(=O)NC(=O)NC1=O 1300737 +OC1=C[C@H]2[C@@H](C1)C=C(C2)O 1301087 +OC1=C[C+](O)CC(C1)(C)C 1301430 +OC1=CC(=O)CC(C1)(C)C 1301771 +OB1OCc2c1cccc2 1302106 +O=c1sc2c(s1)sc(=S)[nH]2 1302450 +O=c1sc2c([nH]1)cccc2 1302795 +O=c1oc2c([nH]1)cccc2 1303137 +O=c1ccnc2n1ncs2 1303473 +O=c1cccc2n1CCS2 1303810 +O=c1ccc2c([nH]1)[nH]nc2 1304155 +O=c1[nH]sc2c1cccc2 1304494 +O=c1[nH]nnc2n1cnc2 1304834 +O=c1[nH]cnc2c1nn[nH]2 1305176 +O=c1[nH]cnc2c1nc[nH]2 1305518 +O=c1[nH]cnc2c1cn[nH]2 1305860 +O=c1[nH]cnc2c1ccs2 1306199 +O=c1[nH]cnc2c1cc[nH]2 1306542 +O=c1[nH]cnc2c1[nH]cn2 1306884 +O=c1[nH]cnc2c1[nH]cc2 1307226 +O=c1[nH]cc2c(n1)occ2 1307567 +O=c1[nH]c2c([nH]1)cccc2 1307911 +O=c1[nH][se]c2c1cccc2 1308253 +O=c1[nH][nH]c2c1cccn2 1308596 +O=c1[nH][nH]c2c1cccc2 1308938 +O=[P@H]1C=Cc2c1cccc2 1309279 +O=[P@@H]1N[C@H]2[C@H](N1)CCCC2 1309631 +O=[P@@H]1C=Cc2c1cccc2 1309974 +O=S1(=O)OCCC=C2N1C2 1310315 +O=S1(=O)NC[C@H]2[N@@]1CCC2 1310663 +O=S1(=O)N=C[C@@H]2[C@H]1C=NO2 1311014 +O=S1(=O)C=Cc2c1ccs2 1311355 +O=C[O-][H][n+]1ccccc1 1311699 +O=C[O-][H+][N]1=CC=CC=C1 1312044 +O=CO[H][N]1=CC=CC=C1 1312385 +O=CC#Cc1ccccc1 1312720 +O=C1[C@@H]2CNC[C@H]1CNC2 1313065 +O=C1[C@@H]2CCS[C@@H]2C1(Cl)Cl 1313415 +O=C1[C@@H]2CCC[C@H]1CNC2 1313763 +O=C1O[C@@H]2[C@@H]3[C@H]1C[C@H](C2)C3 1314121 +O=C1O[BH-]2[NH+](C1)CC(=O)O2 1314470 +O=C1OCc2c1cccc2 1314806 +O=C1OC[C@H]2[C@H]1CCC=C2 1315151 +O=C1OC[C@@H]2[C@@H]1CCC=C2 1315498 +O=C1OCC2=C1CCCC2 1315835 +O=C1N[C@H]2CC[C@@H]1C(=O)N2 1316183 +O=C1N[C@@H]2[C@H](N1)NC(=O)N2 1316533 +O=C1N[C@@H]2[C@@](C1)(C)OC2=O 1316883 +O=C1NCc2c1cccc2 1317219 +O=C1NC[C@@H]2[C@H]1CCCC2 1317564 +O=C1NCNC(=O)C1(C)C 1317903 +O=C1NCCn2c1ccc2 1318239 +O=C1NCCc2c1[nH]nc2 1318578 +O=C1NCC(=O)N(CN1)C 1318917 +O=C1NC=[NH+]C(=O)C1(C)C 1319261 +O=C1NC=NC21CCCC2 1319598 +O=C1NC=C2C1=CNC2=O 1319937 +O=C1NC(=O)c2c1scc2 1320276 +O=C1NC(=O)c2c1csc2 1320616 +O=C1NC(=O)[C@@H]2[C@H]1CNC2 1320965 +O=C1NC(=O)C(=N)C(=O)N1 1321308 +O=C1NC(=O)C(=C)C(=O)N1 1321651 +O=C1Cc2c(O1)cccc2 1321989 +O=C1Cc2c(N1)cccc2 1322327 +O=C1C[C@H]2C([C@@H]1CC2)(C)C 1322676 +O=C1C[C@@H]2N1CC(S2)(C)C 1323021 +O=C1C[C@@H]2CCC[C@H](C1)N2 1323369 +O=C1C[C@@H]2C([C@H]1CC2)(C)C 1323718 +O=C1COc2c1cccc2 1324054 +O=C1CNc2c1cccc2 1324390 +O=C1CN2[PH2](O1)OC(=O)C2 1324735 +O=C1CCc2c1cccc2 1325072 +O=C1CC[N@@]2N1C=CCC2 1325413 +O=C1CC[C@@]2(C[C@H]1CC2)O 1325759 +O=C1CC[C@@H]2[C@@H](C1)CCN2 1326107 +O=C1CCCc2c1cc[nH]2 1326446 +O=C1CCC[C@H]2N1CCO2 1326786 +O=C1CCC[C@H]2N1CCC2 1327126 +O=C1CCC[C@@H]2N1CCO2 1327467 +O=C1CCC[C@@H]2N1CCC2 1327808 +O=C1CCCCCCCN1 1328142 +O=C1CCCCCCC1=C 1328477 +O=C1CCCC2=C1CCO2 1328814 +O=C1CCC2=C1OCCC2 1329151 +O=C1CC2(N1)CCCCC2 1329489 +O=C1CC(=O)OC(O1)(C)C 1329830 +O=C1CC(=O)N(C(=O)N1)C 1330172 +O=C1C=Cc2c1cccc2 1330509 +O=C1C=CN2[C@@H](C1)CCC2 1330853 +O=C1C=CCc2c1cno2 1331190 +O=C1C=CC2(O1)CCCC2 1331529 +O=C1C2CCN(C1=C)CC2 1331868 +O1[SiH-]2(O[SiH-]31NC=[NH+]3)NC=[NH+]2 1332227 +O1CCc2c(C1)cccc2 1332566 +O1CCc2[n+]([BH2-]1)cccc2 1332911 +Nc1noc2c1cccc2 1333246 +Nc1ncnc2c1nc[nH]2 1333584 +Nc1ncnc2c1cn[nH]2 1333922 +Nc1ncnc2c1cc[nH]2 1334260 +Nc1ncnc2c1[nH]cc2 1334598 +Nc1ncnc2c1[nH+]c[nH]2 1334940 +Nc1nc2c(s1)cccc2 1335277 +Nc1nc2c([nH]1)cccc2 1335618 +Nc1nc2[nH]ncc2cn1 1335956 +Nc1nc2[nH]cnc2cn1 1336294 +Nc1n[nH]c2c1cccc2 1336632 +Nc1csc2c1cccn2 1336967 +Nc1coc2c1cccc2 1337303 +Nc1ccc2c(c1)OCO2 1337640 +Nc1cc2c(s1)CCCC2 1337977 +Nc1cc(=O)n(c(=O)[nH]1)C 1338322 +Nc1[nH+]cnc2c1nc[nH]2 1338664 +Nc1[nH+]cc2c(n1)[nH]cc2 1339008 +N=c1[nH]cnc2c1nn[nH]2 1339350 +N=CC#Cc1ccccc1 1339685 +N=C1[C@@H]2CCC[C@H]1CNC2 1340030 +N=C1NCc2c1cccc2 1340366 +N=C1CCc2c1cccc2 1340702 +N=C1C=Nc2c1cccc2 1341039 +N=C1C=Cc2c1cccc2 1341376 +N1C[C@H]2[C@]3(C1)C=C[C@H](C2)O3 1341729 +N1CCc2c(C1)cccc2 1342066 +N1CCC2(CC1)OCCO2 1342403 +N1C=Cc2[n+]([BH2-]1)cccc2 1342749 +N#Cc1nccnc1C#N 1343084 +N#Cc1ncc(nc1)C#N 1343421 +N#Cc1cncc(c1)C#N 1343758 +N#Cc1ccccc1C#N 1344093 +N#Cc1cccc(c1)C#N 1344430 +N#Cc1cc(F)cc(c1)F 1344768 +N#Cc1cc(C)cc(c1)C 1345106 +N#CC1=CNC=C(C1)C#N 1345445 +N#CC1(C#N)CCC=CC1 1345783 +N#CC(=C1NCCN1)C#N 1346121 +N#CC(=C1C=C[CH+]S1)C#N 1346464 +N#C/C=C/1\C=CC(=O)C=C1 1346808 +Ic1scc2c1OCCO2 1347143 +Ic1cccc2c1nn[nH]2 1347483 +Ic1ccc2c(c1)cco2 1347821 +Ic1ccc2c(c1)cc[nH]2 1348162 +Ic1cc(I)c(c(c1)I)N 1348502 +I[C@H]1CC(=O)N2[C@H]1CCC2 1348851 +Fc1nc(F)c(cc1F)F 1349189 +Fc1cccn2c1nnc2 1349524 +Fc1ccc2c(c1)scn2 1349861 +Fc1ccc2c(c1)onc2 1350199 +Fc1ccc2c(c1)nc[nH]2 1350539 +Fc1ccc2c(c1)cco2 1350876 +Fc1ccc2c(c1)cc[nH]2 1351216 +Fc1ccc2c(c1)[nH]cc2 1351556 +Fc1cc(F)c(cc1F)F 1351893 +Fc1cc(F)c(c(c1)F)F 1352232 +Fc1cc(F)c(c(c1)Br)F 1352572 +Fc1c(F)ccc(c1F)F 1352910 +Cn1ncc2c1cccc2 1353245 +Cn1cnc2c1ncnc2 1353580 +Cn1cnc2c1cccc2 1353915 +Cn1ccc2c1cccc2 1354250 +Cn1ccc(=O)n(c1=O)C 1354589 +Cn1cc2c(n1)cccc2 1354926 +Cn1c[nH+]c2c1cccc2 1355265 +Cn1c(=O)n(C)cnc1=O 1355604 +Cn1c(=O)c(C)c[nH]c1=O 1355946 +Clc1ncnc2c1nc[nH]2 1356285 +Clc1nc2c([nH]1)cccc2 1356627 +Clc1nc2[nH]cnc2cn1 1356967 +Clc1nc(Cl)c(cc1Cl)Cl 1357309 +Clc1n[nH]c2c1cccc2 1357652 +Clc1cccc2c1ncs2 1357989 +Clc1cccc2c1OCO2 1358327 +Clc1ccc2c(c1)scn2 1358666 +Clc1ccc2c(c1)nsn2 1359006 +Clc1ccc2c(c1)ncs2 1359346 +Clc1ccc2c(c1)nc[nH]2 1359689 +Clc1ccc2c(c1)cco2 1360028 +Clc1ccc2c(c1)cc[nH]2 1360370 +Clc1ccc2c(c1)[nH]cn2 1360712 +Clc1ccc2c(c1)[nH]cc2 1361054 +Clc1ccc2c(c1)OCO2 1361393 +Clc1cc(Cl)c(cc1O)Cl 1361734 +Clc1cc(Cl)c(cc1Cl)Cl 1362078 +Clc1c[nH]c2c1cncn2 1362421 +Clc1c(Cl)ccc(c1Cl)Cl 1362763 +Cl[SiH]1Nc2c(N1)cccc2 1363109 +Cl[BH-]1Oc2c(O1)cccc2 1363453 +ClP1(=N[PH2]=NP(=N1)(Cl)Cl)Cl 1363804 +ClC1C(C)(C)C(=O)C1(C)C 1364154 +ClC1=CC(=C)C(=O)C(=C1)Cl 1364500 +Cc1nn(c2c1csn2)C 1364839 +Cc1ncnc2c1nc[nH]2 1365178 +Cc1nc2c(s1)cccc2 1365515 +Cc1nc2c([nH]1)ccnc2 1365856 +Cc1nc2c([nH]1)cccc2 1366196 +Cc1n[nH]c2c1cccn2 1366534 +Cc1n[nH]c2c1cccc2 1366872 +Cc1csc2c1c(C)cs2 1367209 +Cc1coc2c1cccc2 1367546 +Cc1coc(=O)c(c1O)C 1367884 +Cc1cncc2c1CCC2 1368219 +Cc1ccnc2c1CCC2 1368554 +Cc1ccn2c(n1)ncn2 1368891 +Cc1cccc2c1ncs2 1369226 +Cc1cccc2c1nco2 1369562 +Cc1cccc2c1nc[nH]2 1369900 +Cc1cccc2c1[nH]cc2 1370238 +Cc1cccc2c1COC2 1370573 +Cc1ccc[n+]2c1[n-]cc2 1370914 +Cc1ccc2n(n1)cnc2 1371251 +Cc1ccc2c(n1)scc2 1371588 +Cc1ccc2c(c1)scn2 1371926 +Cc1ccc2c(c1)cco2 1372264 +Cc1ccc2c(c1)cc[nH]2 1372604 +Cc1ccc2c(c1)[nH]cn2 1372944 +Cc1ccc2c(c1)CCN2 1373281 +Cc1ccc(c(=O)[nH]1)C#N 1373623 +Cc1cc2c(s1)cccc2 1373960 +Cc1cc2c(o1)cccc2 1374298 +Cc1cc2c([nH]1)cccc2 1374638 +Cc1cc(N)c(cn1)C#N 1374976 +Cc1cc(C)ncc1C#N 1375312 +Cc1cc(C)c(cc1C)C 1375649 +Cc1c[nH]c2c1cccc2 1375987 +Cc1c(C)ccc(c1C)C 1376324 +Cc1[nH]c2c([nH+]1)cccc2 1376668 +Cc1[n-]c2[n+](c1)cccc2 1377011 +Cc1[n-][n+]2c(c1)nccc2 1377354 +C[n+]1csc2c1cccc2 1377692 +C[n+]1cc2n(c1)cccc2 1378033 +C[n+]1c[nH]c2c1cccc2 1378374 +C[Si]1(C)CNC[Si](O1)(C)C 1378719 +C[N@@H+]1[C@H]2CCC[C@@H]1[C@@H]1[C@H]2O1 1379082 +C[N+]1=Cc2c([BH2-]1)cccc2 1379428 +C[C@H]1CC[C@@H]2C[C@H]1C2(C)C 1379778 +C[C@H]1CC(=O)N(C(=N1)N)C 1380123 +C[C@@]12CC[C@@H](C1)C(C2)(C)C 1380473 +C[C@@H]1O[C@H]2[C@@H](O1)CCCO2 1380824 +C[C@@H]1COC(=O)[C@@H]([C@@H]1O)C 1381177 +C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C 1381528 +C[C@@H]1CCCc2c1c[nH]n2 1381871 +C[C@@H]1CC(C)(C)C=CC1=O 1382215 +C[C@@H]1C=Cc2c1cccc2 1382556 +C[C@@H]1C(=C(C(=C1C)C)C)C 1382902 +CN1[C@@H]2CCC[C@H]1CCC2 1383246 +CN1CCc2c1cccc2 1383581 +CN1CC(=O)N(CC1=O)C 1383920 +CN1CC(=C)C(=O)C(=C)C1 1384262 +CC1Cc2c(C1)cccc2 1384599 +CC1CN(C)CCN(C1)C 1384936 +CC1=Cc2c(C1)cccc2 1385274 +CC1=C[C@@H]2CC[C@](C1)(N2)C 1385622 +CC1=CN2[C@H](SC1)CC2=O 1385965 +CC1=CCn2c(N1)nnn2 1386304 +CC1=CCC(=C(O1)N)C#N 1386644 +CC1=CC([NH+]=C(N1)[S-])(C)C 1386992 +CC1=CC(C)(C)CCC1=O 1387332 +CC1=C(CCC(=O)N1)C#N 1387672 +CC1(C)[N+](=O)C=NC1(C)C 1388016 +CC1(C)[C@@H]2CC[C@@]1(C)CC2 1388364 +CC1(C)O[C@H]2[C@@H](O1)CCO2 1388712 +CC1(C)O[C@H]2C[C@@H]1CCC2 1389058 +CC1(C)O[C@@H]2[C@H](O1)COC2 1389406 +CC1(C)O[C@@H]2[C@H](O1)CNC2 1389754 +CC1(C)O[C@@H]2[C@H](O1)CCO2 1390102 +CC1(C)O[C@@H]2[C@H](O1)CCC2 1390450 +CC1(C)OCC(CO1)(C)C 1390789 +CC1(C)COP(=O)(OC1)[O-] 1391132 +CC1(C)CCCC([NH2+]1)(C)C 1391477 +CC1(C)CCCC(N1)(C)C 1391816 +CC1(C)CCC([N+]1=O)(C)C 1392159 +CC1(C)C=CC([N+]1=O)(C)C 1392503 +CC(=C1[C@@H]2[C@H]3[C@@H]2[C@H]2[C@@H]1[C@@H]32)C 1392873 +CC(=C1[C@@H]2C=C[C@H]1C=C2)C 1393222 +C=c1sc2n(c1=O)ncn2 1393561 +C=[P-]1(=O)OCC(CO1)(C)C 1393906 +C=CC#Cc1ccccc1 1394242 +C=C1OCc2c1cccc2 1394578 +C=C1N=Cc2c1cccc2 1394915 +C=C1N2CC[C@@H]([C@H]1O)CC2 1395262 +C=C1N2CC[C@@H]([C@@H]1O)CC2 1395610 +C=C1C[C@@H](O)C(=C)[C@@H](C1)O 1395961 +C=C1CNc2c1cccc2 1396297 +C=C1CCc2c1cccc2 1396633 +C=C1CC[N@]2N1C(=O)CC2 1396975 +C=C1C=Cc2c1cccc2 1397312 +C=C1C=C[C@@H]2[C@H]1CC=CN2 1397659 +C=C1C=C(Cl)C(=O)C(=C1)Cl 1398004 +C=C1C=C(C)C(=O)C(=C1)C 1398349 +C1[N@@]2C[N@@]3C[N@]1C[N@H+](C2)C3 1398704 +C1[N@@]2C[N@@]3C[N@]1CP(C2)C3 1399054 +C1[C@@H]2C[N@@]3C[N@]1C[N@](C2)C3 1399409 +C1[C@@H]2C[C@@H]3C[C@H]1O[C@H](O2)O3 1399766 +C1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 1400123 +C1[BH-]2C[C@@H]3C[C@H]1C[C@H](C2)C3 1400479 +C1OC(=O)O[C@H]2[C@@H]1OCC2 1400826 +C1NCc2c(O1)cccc2 1401163 +C1NCc2c(N1)cccc2 1401500 +C1C[C@@H]2[O+]3[C@H]1CC[C@@H]3CC2 1401854 +C1C[C@@H]2C=C3[C@@H]2C[C@@H]1CN3 1402207 +C1COc2c(O1)cccc2 1402544 +C1CO[N@]2[C@@H](C1)CCCO2 1402889 +C1CO[C@H]2[C@H](C1)OCOC2 1403234 +C1CNc2c(O1)cccc2 1403571 +C1CNc2c(N1)cccc2 1403908 +C1CNC2=NCCCN2C1 1404244 +C1CCc2c(O1)cccc2 1404581 +C1CCc2c(N1)cccc2 1404918 +C1CCc2c(C1)nccc2 1405255 +C1CCc2c(C1)cccc2 1405592 +C1CC[N+]2=C(N1)NCCC2 1405933 +C1CC[C@H]2[C@H](C1)NCCC2 1406278 +C1CC[C@@H]2[C@@H](C1)CCCC2 1406625 +C1CCN2C(=[NH+]CCC2)N1 1406967 +C1CCC2(NC1)CCCC2 1407304 +C1CCC2(CC1)OCCO2 1407641 +C1CCC2(CC1)CCCN2 1407978 +C1CC(=O)Oc2c1scn2 1408316 +C1=Nc2c(NC1)cccc2 1408655 +C1=Nc2c(CO1)cccc2 1408993 +C1=Nc2c(CN1)cccc2 1409331 +C1=Cc2c(SC1)cccc2 1409669 +C1=Cc2c(OC1)cccc2 1410008 +C1=Cc2c(NC1)cccc2 1410346 +C1=Cc2c(CO1)cccc2 1410684 +C1=Cc2c(CN1)cccc2 1411022 +C1=Cc2c(CC1)cccc2 1411360 +C1=CS/C(=C\2/SC=CS2)/S1 1411704 +C1=CS/C(=C\2/NC=CN2)/[CH-]1 1412056 +C1=CCc2c(O1)cccc2 1412395 +C1=CCc2c(C1)cccc2 1412733 +C1=CC=[B-]2[N+](=C1)C=CC=C2 1413081 +C#Cc1cccc(c1)C#C 1413418 +C#Cc1ccc(cc1)C#C 1413755 +C#Cc1c[nH]c(=O)[nH]c1=O 1414099 +C#CC#Cc1ccccc1 1414434 +Brc1scc2c1OCCO2 1414770 +Brc1n[nH]c2c1cccc2 1415111 +Brc1cncc2c1nsn2 1415448 +Brc1cccc2c1ccs2 1415786 +Brc1cccc2c1cc[nH]2 1416127 +Brc1cccc2c1OCO2 1416464 +Brc1ccc2c(c1)scn2 1416803 +Brc1ccc2c(c1)cco2 1417143 +Brc1ccc2c(c1)cc[nH]2 1417485 +Brc1ccc2c(c1)[nH]cc2 1417827 +Brc1ccc2c(c1)OCO2 1418166 +Brc1ccc2c(c1)CCO2 1418505 +Brc1ccc2c(c1)CCN2 1418844 +Brc1cc2nc[nH]c2nc1 1419184 +Brc1cc(F)c(c(c1)F)F 1419525 +Brc1cc(Br)c(cc1Br)Br 1419867 +Brc1cc(Br)c(c(c1)Br)O 1420213 +Brc1c[nH]c2c1cccc2 1420555 +Brc1c(Br)ccc(c1Br)Br 1420897 +Br[B-]1=[NH+]c2c(N1)cccc2 1421247 +BrC1=CC(=O)C(=CC1=O)Br 1421591 +BrC1=CC(=C)C(=O)C(=C1)Br 1421938 +n1cnn2c(n1)nnc2 1422276 +n1cnn2c(c1)ccc2 1422580 +n1ccn2c(c1)ncc2 1422884 +c1ncc2c(n1)scc2 1423188 +c1ncc2c(n1)occ2 1423493 +c1ncc2c(n1)nc[nH]2 1423800 +c1ncc2c(n1)n[nH]c2 1424107 +c1ncc2c(n1)ccs2 1424411 +c1ncc2c(n1)cc[nH]2 1424719 +c1ncc2c(n1)[nH]nc2 1425026 +c1ncc2c(n1)[nH]cn2 1425333 +c1ncc2c(n1)[nH]cc2 1425640 +c1ncc2c(n1)[nH]c[nH+]2 1425951 +c1ncc2c(c1)nsn2 1426255 +c1ncc2c(c1)nc[nH]2 1426563 +c1ncc2c(c1)cco2 1426867 +c1ncc2c(c1)[nH]cn2 1427174 +c1ncc2c(c1)[nH]cc2 1427481 +c1ncc2c(c1)CCC2 1427785 +c1nc[n+]2c(n1)cc[n-]2 1428095 +c1nc2c([nH]1)[nH+]cnc2 1428406 +c1cnn2c(c1)nnc2 1428710 +c1cnn2c(c1)ncc2 1429014 +c1cnc2n(n1)cnn2 1429318 +c1cnc2c(n1)csc2 1429622 +c1cnc2c(n1)[nH]cc2 1429930 +c1cnc2c(c1)scn2 1430234 +c1cnc2c(c1)ncs2 1430539 +c1cnc2c(c1)nc[nH]2 1430847 +c1cnc2c(c1)cn[nH]2 1431154 +c1cnc2c(c1)ccs2 1431458 +c1cnc2c(c1)cc[nH]2 1431766 +c1cnc2c(c1)[nH]cc2 1432073 +c1ccn2c(n1)ncn2 1432377 +c1ccn2c(n1)ncc2 1432681 +c1ccn2c(n1)ccn2 1432985 +c1ccc2n(c1)ncn2 1433289 +c1ccc2n(c1)cnn2 1433593 +c1ccc2n(c1)cnc2 1433897 +c1ccc2n(c1)ccn2 1434201 +c1ccc2n(c1)ccc2 1434505 +c1ccc2n(c1)cc[nH+]2 1434813 +c1ccc2n(c1)c[nH+]c2 1435121 +c1ccc2c(c1)snn2 1435425 +c1ccc2c(c1)scn2 1435730 +c1ccc2c(c1)scc2 1436035 +c1ccc2c(c1)pco2 1436340 +c1ccc2c(c1)onc2 1436645 +c1ccc2c(c1)ocn2 1436949 +c1ccc2c(c1)occ2 1437253 +c1ccc2c(c1)o[bH]o2 1437560 +c1ccc2c(c1)nsn2 1437864 +c1ccc2c(c1)n[se]n2 1438172 +c1ccc2c(c1)n[nH]n2 1438480 +c1ccc2c(c1)n[nH]c2 1438787 +c1ccc2c(c1)coc2 1439091 +c1ccc2c(c1)cc[n-]2 1439398 +c1ccc2c(c1)cc[cH-]2 1439706 +c1ccc2c(c1)c[nH]c2 1440013 +c1ccc2c(c1)[nH]nn2 1440320 +c1ccc2c(c1)[nH]nc2 1440627 +c1ccc2c(c1)[nH]cp2 1440934 +c1ccc2c(c1)[nH]cn2 1441242 +c1ccc2c(c1)[nH]cc2 1441549 +c1ccc2c(c1)[nH+]cs2 1441857 +c1ccc2c(c1)[nH+]c[se]2 1442169 +c1ccc2c(c1)[nH+]c[nH]2 1442481 +c1ccc2c(c1)[nH+][c-][nH]2 1442795 +c1ccc2c(c1)[cH+]o[n-]2 1443106 +c1ccc2c(c1)[SiH2]OC2 1443415 +c1ccc2c(c1)[SiH2]CC2 1443725 +c1ccc2c(c1)[PH2+]O[BH2-]2 1444040 +c1ccc2c(c1)[NH+]=[BH-]N2 1444354 +c1ccc2c(c1)[CH-]O[BH2-]2 1444667 +c1ccc2c(c1)SCN2 1444971 +c1ccc2c(c1)OCN2 1445276 +c1ccc2c(c1)OCC2 1445580 +c1ccc2c(c1)NCC2 1445884 +c1ccc2c(c1)C[NH+]=[BH-]2 1446197 +c1ccc2c(c1)C=[NH+][BH2-]2 1446511 +c1ccc2c(c1)C=CC2 1446816 +c1ccc2[n+](c1)snc2 1447123 +c1ccc2[n+](c1)n[n-]c2 1447434 +c1ccc2[n+](c1)cc[nH]2 1447744 +c1ccc2[n+](c1)cc[n-]2 1448054 +c1ccc2[n+](c1)cc[cH-]2 1448365 +c1ccc2[n+](c1)c[n-]c2 1448675 +c1ccc2[n+](c1)c[cH-]c2 1448986 +c1ccc2[n+](c1)[n-]nc2 1449296 +c1ccc2[n+](c1)[n-]cc2 1449606 +c1ccc2[n+](c1)[cH-]cc2 1449917 +c1ccc2=C[CH-][PH2]=c2c1 1450229 +c1cc[n+]2c(n1)nc[n-]2 1450540 +c1cc[n+]2c(n1)cc[n-]2 1450850 +c1cc[n+]2c(n1)[n-]cc2 1451160 +c1cc2c([nH]1)[nH+]ccc2 1451471 +c1c[nH+]c2c(c1)O[BH2-]O2 1451784 +c1[nH]c2c(n1)[nH+]cnc2 1452095 +c1[nH+]cc2c(c1)O[BH2-]O2 1452408 +[cH-]1cc2c(c1)cccc2 1452716 +[c-]1[c-][c-]c2c([c-]1)[nH][c-][c-]2 1453041 +[SiH3]C#Cc1ccccc1 1453347 +[SiH2]1Nc2c(N1)cccc2 1453657 +[O-]c1ccc[n+](c1C)C 1453966 +[O-]c1cc[nH+]c(c1O)C 1454275 +[O-]c1cc(C)cc(c1)C 1454582 +[O-]c1cc(=O)[nH]c(=S)[nH]1 1454897 +[O-]c1cc(=O)[nH]c(=O)[nH]1 1455213 +[O-][C@@]12CCCC[C@H]2CC1 1455526 +[O-]N=[N+]1CCC(=O)CC1 1455836 +[O-]C1=CC(=O)C(=[NH2+])C=C1 1456152 +[NH2+]1CCNCCNCC1 1456457 +[BH3-][N@+]12CC[C@H](CC1)CC2 1456774 +[BH3-]C#Cc1ccccc1 1457080 +[BH2-]1Oc2c(O1)cccc2 1457389 +S=c1sc2c(s1)c[nH]c2 1457697 +S=C1NC(=O)C(N1)(C)C 1458008 +P1Sc2c(S1)cccc2 1458313 +Oc1cccccc1=O 1458617 +Oc1ccc(c(c1)O)Cl 1458922 +Oc1ccc(c(c1)O)C 1459227 +Oc1ccc(c(c1)O)Br 1459532 +Oc1ccc(c(c1)C)C 1459837 +Oc1ccc(c(c1)C)Br 1460142 +Oc1cc[nH+]c(c1O)C 1460449 +Oc1cc(O)cc(c1)O 1460753 +Oc1cc(C)oc(=O)c1 1461058 +Oc1c(O)cccc1O 1461360 +O[C@]12CCC[C@@H]2CCC1 1461670 +O[C@H]1OC[C@H]([C@@H](C1)O)O 1461987 +O[C@H]1C[C@H](O)CC(=C)C1 1462300 +O[C@H]1CCC(=C)C(=C)C1 1462610 +O[C@H]1C=C[C@H]([C@@H](C1)O)O 1462928 +O[C@@H]1[C@H](O)COC[C@H]1O 1463243 +O[C@@H]1[C@H](O)COC[C@@H]1O 1463559 +O[C@@H]1[C@@H]([OH2+])COC[C@H]1[OH2+] 1463885 +O[C@@H]1[C@@H](O)C[NH2+]C[C@H]1O 1464206 +O[C@@H]1[C@@H](O)COC[C@H]1O 1464522 +O[C@@H]1[C@@H](O)COC[C@@H]1O 1464839 +O[C@@H]1[C@@H](O)CNC[C@H]1O 1465155 +O[C@@H]1[C@@H](O)CCO[C@H]1O 1465471 +O[C@@H]1[C@@H](O)CCO[C@@H]1O 1465788 +O[C@@H]1[C@@H](O)CCC[C@H]1O 1466104 +O[C@@H]1[C@@H](O)CC=C[C@H]1O 1466421 +O[C@@H]1[C@@H](C)CCO[C@H]1C 1466737 +O[C@@H]1OC[C@H]([C@@H](C1)O)O 1467055 +O[C@@H]1C[C@H]([NH3+])C[C@@H](C1)[NH3+] 1467383 +O[C@@H]1CO[C@H]2[C@@H]1OCC2 1467699 +O[C@@H]1CO[C@H]([C@@H](C1)O)O 1468017 +O[C@@H]1CO[C@H]([C@@H](C1)O)C 1468335 +O[C@@H]1COC[C@@H]([C@H]1[NH3+])O 1468656 +O[C@@H]1COC[C@@H]([C@H]1O)[NH3+] 1468977 +O[C@@H]1COC[C@@H]([C@H]1F)O 1469293 +O[C@@H]1COCOC[C@H]1O 1469602 +OC1CCS(=O)(=O)CC1 1469908 +OC1CCCCCCC1 1470209 +OC1=C[C+](C(=C)C=C1)O 1470519 +OC1=CC(=O)C(=C)C=C1 1470827 +O=c1occcc1C#N 1471129 +O=c1cc[nH]c(c1O)C 1471435 +O=c1cc[nH]c(=O)n1C 1471742 +O=c1c(ccc[nH]1)C#N 1472049 +O=c1[nH]c(=O)[nH]c(=O)[nH]1 1472365 +O=[P@]12OC[C@H](CO1)CO2 1472677 +O=S1(=O)NCCCCO1 1472982 +O=C1O[C@H]2[C@@H](C1)OCC2 1473297 +O=C1O[C@@H]2[C@H](C1)OCC2 1473611 +O=C1O[C@@H]2C[C@H]1CCC2 1473923 +O=C1O[C@@H]([C@](N1)(C)O)C 1474238 +O=C1OC[C@H]2[C@@H]1COC2 1474550 +O=C1OC[C@@H]2[C@H]1OCO2 1474862 +O=C1OC[C@@H]2[C@H]1COC2 1475174 +O=C1OC(N[C@H]1C)(C)C 1475483 +O=C1OC(=O)C(=C)C1=C 1475791 +O=C1N[C@@H]2[C@H](O1)C=CC2 1476106 +O=C1N[C@@H]2[C@H](N1)CSC2 1476420 +O=C1NC[N@@]2[C@H]1CCC2 1476732 +O=C1NC[C@]21CCCN2 1477038 +O=C1NCCC(O1)(C)C 1477343 +O=C1NCC(CO1)(C)C 1477648 +O=C1NC(NC1=O)(Cl)Cl 1477956 +O=C1C[C@H]2[C@@H](O1)OCC2 1478272 +O=C1C[C@@H]2CC[C@H](C1)N2 1478586 +O=C1CO[C@H]([C@@H](O1)C)C 1478900 +O=C1CO[C@@H]([C@H](O1)C)C 1479214 +O=C1COC(=O)[C@H](O1)C 1479524 +O=C1COC(=O)[C@@H](O1)C 1479835 +O=C1CNC(=O)[C@@H](N1)C 1480146 +O=C1CNC(=O)C(=O)N1 1480453 +O=C1CNC(=O)C(=C)N1 1480760 +O=C1CC[C@H]2N1CCO2 1481067 +O=C1CC[C@H]2N1CCC2 1481374 +O=C1CC[C@@H]2N1COC2 1481682 +O=C1CC[C@@H]2N1CCC2 1481990 +O=C1CCNC[C@]1(C)Cl 1482297 +O=C1CCNCC1(C)C 1482601 +O=C1CCC[C@](C1)(C)O 1482909 +O=C1CCCC(C1)(C)C 1483214 +O=C1CCCC(=O)C1C 1483518 +O=C1CCC(C=C1)(C)C 1483824 +O=C1CC(C[C@@H]1C)(C)C 1484134 +O=C1CC(=O)NC(=O)N1 1484441 +O=C1C=C[C@](C=C1)(C)O 1484751 +O=C1C=COC(O1)(C)C 1485057 +O=C1C=COC(C1)(C)C 1485363 +O=C1C=CCC(C1)(C)C 1485669 +O=C1C=CC(=[NH2+])C(=C1)[O-] 1485985 +O=C1C=CC(=O)C(=C1)C 1486293 +O=C1C=C2C(=CCC2)C1 1486600 +O=C1C(=CC=CC1=C)O 1486906 +O1[N-]c2c([N-]1)cccc2 1487216 +O1Cc2c(C1)cccc2 1487520 +O1CCn2c(C1)n[nH+]c2 1487828 +O1CCn2c(C1)cnn2 1488132 +O/C=C\1/C(=O)CNC1=O 1488440 +O/C=C\1/C(=NNC1=O)C 1488748 +Nn1c(=O)cn[nH]c1=S 1489055 +Nc1ncn(c(=O)c1)C 1489361 +Nc1nc(=O)[nH]cc1F 1489667 +Nc1ccc(c(c1)C)C 1489971 +Nc1cc(=O)[nH]c(=O)[nH]1 1490283 +N[Si@H]1NC(=CC(=C)N1)C 1490594 +NC#Cc1ccccc1 1490896 +N=c1cccc[cH-]c1=N 1491202 +N=C1CC[C@@H]2O[C@H]1OC2 1491514 +N=C1C=CC(=O)C(=C1)N 1491822 +N1Cc2c(C1)cccc2 1492126 +N1C[C@@H]2CNC[C@H](C1)C2 1492439 +N1CCNCCNCC1 1492739 +N#Cc1cnccc1C 1493040 +N#Cc1cccnc1N 1493341 +N#Cc1ccccc1N 1493642 +N#Cc1ccccc1F 1493943 +N#Cc1ccccc1Cl 1494245 +N#Cc1ccccc1C 1494547 +N#Cc1ccccc1Br 1494849 +N#Cc1cccc(c1)F 1495153 +N#Cc1cccc(c1)Cl 1495457 +N#Cc1ccc(nc1)C 1495761 +N#Cc1ccc(cc1)O 1496064 +N#Cc1[nH]cnc1C#N 1496369 +N#CC=C1CCNCC1 1496671 +N#CC1=C(N)OC=CC1 1496976 +N#CC1=C(N)NC=CC1 1497281 +N#CC1(OCOC1)C#N 1497585 +N#CC1(OCNC1)C#N 1497889 +N#CC1(OCC=C1)C#N 1498194 +N#CC1(CCCC1)C#N 1498498 +N#CC1(CCC=C1)C#N 1498803 +N#CC1(C#N)CNCC1 1499107 +Ic1ccc(c(c1)I)O 1499411 +Ic1cc(I)cc(c1)I 1499717 +IC#Cc1ccccc1 1500021 +Fc1cccc(c1O)F 1500324 +Fc1cccc(c1Br)F 1500627 +Fc1ccc(c(c1)F)O 1500932 +Fc1ccc(c(c1)F)F 1501236 +Fc1cc(F)cc(c1)F 1501540 +Fc1cc(F)cc(c1)Br 1501845 +Fc1c[nH]c(=O)[nH]c1=O 1502156 +Fc1c(F)cccc1F 1502458 +Fc1[c-]cc(c(c1)F)F 1502765 +F[B-]1(F)OC=CC(=C)O1 1503074 +FC1(F)CNCC1(F)F 1503378 +FC1(F)C=CC([C-2]1)(F)F 1503689 +Cn1cccc(c1=O)O 1503992 +Cn1ccc(=O)[nH]c1=O 1504299 +Cn1c[n+](c(c1C)C)C 1504606 +Cn1c(ccc1C)C#N 1504909 +Cn1[nH]c(=O)c(c1C)[NH3+] 1505222 +Clc1cccc(c1O)Cl 1505526 +Clc1cccc(c1N)Cl 1505832 +Clc1ccc(c(c1)[NH3+])Cl 1506145 +Clc1ccc(c(c1)N)Cl 1506453 +Clc1ccc(c(c1)Cl)O 1506761 +Clc1ccc(c(c1)Cl)F 1507069 +Clc1ccc(c(c1)Cl)Cl 1507378 +Clc1ccc(c(c1)Cl)C 1507687 +Clc1ccc(c(c1)Br)O 1507995 +Clc1cc(Cl)cc(c1)Cl 1508304 +Clc1c[nH]c(=O)[nH]c1=O 1508618 +Clc1c(Cl)cccc1Cl 1508924 +Cl[Si@H]1NC(=CC(=C)N1)C 1509239 +ClC1=CC(=C)[C+](C=C1)O 1509552 +ClC1=CC(=C)C(=O)C=C1 1509862 +Cc1occ(c(=O)c1)O 1510168 +Cc1cn2c(n1)scc2 1510472 +Cc1cccc(c1O)C 1510775 +Cc1cccc(c1N)C 1511077 +Cc1cccc(c1Cl)C 1511380 +Cc1cccc(c1Br)C 1511684 +Cc1ccc(c(c1)O)O 1511989 +Cc1ccc(c(c1)O)C 1512293 +Cc1ccc(c(c1)C)[O-] 1512600 +Cc1ccc(c(c1)C)O 1512904 +Cc1ccc(c(c1)C)Cl 1513209 +Cc1ccc(c(c1)C)C 1513514 +Cc1ccc(c(c1)Br)O 1513819 +Cc1cc(O)cc(c1)O 1514124 +Cc1cc(C)cc(c1)[OH2+] 1514433 +Cc1cc(C)cc(c1)O 1514737 +Cc1cc(C)cc(c1)N 1515041 +Cc1cc(C)cc(c1)I 1515345 +Cc1cc(C)cc(c1)Cl 1515651 +Cc1cc(C)cc(c1)C 1515956 +Cc1cc(C)cc(c1)Br 1516261 +Cc1cc(C)c[n+](c1)C 1516569 +Cc1cc(C)[nH]c(=O)n1 1516877 +Cc1cc(C)[nH]c(=N)n1 1517185 +Cc1cc(C)[nH+]c(=O)[nH]1 1517497 +Cc1cc(Br)cc(c1)Br 1517803 +Cc1c[nH]c(=O)[nH]c1=O 1518115 +Cc1c(N)cccc1Cl 1518418 +Cc1[nH]c(c(c1C)C)C 1518726 +Cc1[cH-]c(c(c1C)C)C 1519034 +C[c-]1cc(c(c1C)C)C 1519341 +C[N@@H+]1[C@H]2CCC[C@@H]1CC2 1519658 +C[N+]1=CO[Si-](C1)(C)(C)F 1519972 +C[C@]12CO[C@H](OC1)OC2 1520284 +C[C@H]1COC[C@@H]([C@H]1O)C 1520599 +C[C@H]1CCCC(C1)(C)C 1520907 +C[C@H]1CC(=O)NC(=S)N1 1521217 +C[C@H]1C=CN2[C@H]1CC2=O 1521530 +C[C@H]1C=C(C(=C1C)C)C 1521840 +C[C@@H]1[C@@H]2[C@H]1CC(C2)(C)C 1522160 +C[C@@H]1C[C@H](C)C[C@@H](C1)C 1522478 +C[C@@H]1COC[C@@H](C1=O)C 1522791 +C[C@@H]1CNC[C@@H](C1=O)C 1523104 +C[C@@H]1CCCC(C1)(C)C 1523413 +C[C@@H]1CCC(N1[O-])(C)C 1523725 +CN1[N-]C=NN(C1=O)C 1524032 +CN1[C@@H]2CCC[C@H]1CC2 1524343 +CN1NCN[N+](=C1[S-])C 1524652 +CN1NCNN(C1=O)C 1524956 +CN1NC(=O)OC[C@@H]1C 1525264 +CN1CN(C)CN(C1)C 1525568 +CN1CCC(=N)[C@@H](C1)C 1525878 +CN1CC(=O)N(C1=O)C 1526184 +CN1C(=O)C[NH2+]C1(C)C 1526494 +CC1OCC(CO1)(C)C 1526798 +CC1COC(OC1)(C)C 1527102 +CC1=NC(=C)C(=O)N1C 1527409 +CC1=CCCC(C1)(C)C 1527714 +CC1=CC(CCC1)(C)C 1528019 +CC1=CC(=C)C(=O)C=C1 1528327 +CC1=C(C)C(=C(C1)C)C 1528635 +CC1(C)[NH+]=CC(C1)(C)C 1528946 +CC1(C)[C@H]2CC=C[C@@H]1C2 1529260 +CC1(C)[C@@H]2CC[C@H]1CC2 1529573 +CC1(C)[C@@H]2CCC[C@H]1C2 1529886 +CC1(C)O[BH2-]OC1(C)C 1530195 +CC1(C)OCC(N1)(C)C 1530501 +CC1(C)OBOC1(C)C 1530805 +CC1(C)NCNC1(C)C 1531109 +CC1(C)NCC(C1)(C)C 1531415 +CC1(C)CO[C@@H]2[C@H]1OO2 1531728 +CC1(C)COP(=[Se])OC1 1532036 +CC1(C)COP(=S)OC1 1532343 +CC1(C)COP(=O)OC1 1532650 +CC1(C)CN[C@@H]2[C@H]1OO2 1532964 +CC1(C)CNP(=O)NC1 1533269 +CC#Cc1ccccc1 1533571 +CC#CN1CCOC1=O 1533873 +C=C1[C@@H]2CC[C@H](C1=C)C2 1534188 +C=C1C[NH2+]CC(=C)C1=O 1534498 +C=C1C[C@H]2N[C@@H]1CCC2 1534810 +C=C1C[C@@]2(N[C@H]1CC2)C 1535123 +C=C1CNCC(=C)C1=O 1535428 +C=C1CCCC(=C)C1=O 1535733 +C1[NH2+]Cc2c(C1)scc2 1536042 +C1[C@H]2SCC=CN2C1=O 1536351 +C1[C@@H]2C[C@@H]3C[C@H]1C[C@@H]3C2 1536675 +C1Oc2c(O1)cccc2 1536979 +C1OCc2c(N1)[nH]nc2 1537286 +C1Nc2c(N1)cccc2 1537590 +C1NCc2c(C1)scc2 1537894 +C1NCc2c(C1)[nH]nc2 1538202 +C1NCC[NH2+]CC[NH2+]C1 1538512 +C1Cc2c(N1)nccc2 1538816 +C1Cc2c(C1)cccc2 1539120 +C1C[NH2+][C@H]2[C@@H](C1)CNC2 1539438 +C1C[C@H]2C[C@@H]1[C@H]1[C@@H]2C=C1 1539761 +C1C[C@@H]2[C@@H](C1)CC=CC2 1540076 +C1C[C@@H]2CNC[C@H](C1)C2 1540389 +C1C[C@@H]2CCC[C@H](C1)[BH2-]2 1540707 +C1C[C@@H]2CCC[C@H](C1)P2 1541020 +C1C[C@@H]2CCC[C@H](C1)C2 1541334 +C1C[C@@H]2CCC[C@H](C1)B2 1541647 +C1C[C@@H]2C3([C@H]1C=C2)CC3 1541963 +C1CSc2c(S1)csc2 1542267 +C1CSc2c(S1)[se+]c[se]2 1542581 +C1COc2c(O1)csc2 1542889 +C1CO[C@H]2[C@@H](C1)C=CC2 1543204 +C1COC2(C1)CCCO2 1543508 +C1CNc2n1c(=S)sn2 1543813 +C1CN2C(=[NH+]CCC2)C1 1544124 +C1CCn2c(N1)ccn2 1544428 +C1CCc2n(C1)cnc2 1544732 +C1CCc2c(C1)scc2 1545036 +C1CCc2c(C1)occ2 1545341 +C1CCc2c(C1)coc2 1545645 +C1CCc2c(C1)c[pH]c2 1545952 +C1CCc2c(C1)[se]nn2 1546260 +C1CCc2c(C1)[nH]nc2 1546568 +C1CCc2c(C1)[nH]cc2 1546875 +C1CC[C@H]2[N@](C1)CCC2 1547186 +C1CC[C@H]2[N@H+](C1)CCC2 1547499 +C1CC[C@H]2[C@H](C1)[NH+]=CN2 1547816 +C1CC[C@H]2[C@H](C1)NCN2 1548128 +C1CC[C@@H]2[N@@](C1)CCC2 1548441 +C1CC[C@@H]2[C@H](C1)NCC2 1548754 +C1CC[C@@H]2[C@@H](C1)[NH+]=CN2 1549073 +C1CC[C@@H]2[C@@H](C1)NCN2 1549387 +C1CCC2(C1)OCCO2 1549691 +C1CCC2(C1)CCCN2 1549995 +C1CCC2(C1)CCCC2 1550299 +C1CC=C2N(C1)CCN2 1550604 +C1C=Nn2c(S1)nnc2 1550909 +C1=CSc2c(S1)nsc2 1551215 +C1=CCn2c(N1)nnn2 1551523 +C1=CCn2c(N1)ncn2 1551828 +C1=CC=[B-]2[N+](=C1)C=CN2 1552142 +C/C=C/1\C(=NNC1=O)C 1552450 +Brc1cccccc1=O 1552752 +Brc1cccc(c1[O-])Br 1553060 +Brc1cccc(c1O)Br 1553366 +Brc1cccc(c1N)Br 1553672 +Brc1ccc(c(c1)Br)[O-] 1553983 +Brc1ccc(c(c1)Br)O 1554291 +Brc1ccc(c(c1)Br)N 1554599 +Brc1cc(Br)cc(c1)Br 1554908 +Brc1c[nH]c(=O)[nH]c1=O 1555222 +BrC1CCCCCCC1 1555524 +BrC1=CC(=C)C(=O)C=C1 1555834 +s1[n-]cns[n-]s[n-]1 1556143 +n1cc2c([nH]1)cn[nH]2 1556423 +c1sc2c(c1)[nH]nc2 1556697 +c1nn2c(s1)nnc2 1556969 +c1nc2n(c1)ccs2 1557241 +c1nc2c(s1)ncs2 1557513 +c1cn2c(n1)scn2 1557786 +c1cn2c(c1)C=[NH+][BH2-]2 1558068 +c1ccc2c(c1)CC2 1558339 +c1cc2c(s1)ccs2 1558610 +c1cc2c(s1)cc[nH]2 1558886 +c1cc2c(o1)ccs2 1559158 +c1cc2c([nH]1)cc[nH]2 1559436 +c1c[n+]2c([n-]1)scn2 1559713 +c1[n-][n+]2c(n1)scc2 1559991 +[n-]1c[n+]2c(n1)scn2 1560269 +[SiH3]C#C/C=C/C#C[SiH3] 1560550 +[SiH2]=C1C=CC(=[SiH2])C=C1 1560835 +[SiH2]1O[SiH2]O[SiH2]O[SiH2]O1 1561124 +[S-]C1=[NH+]CC[C@@H](N1)O 1561410 +[O-]c1ccccc1[O-] 1561684 +[O-]c1ccccc1O 1561954 +[O-]c1cccc(c1)O 1562226 +[O-]c1ccc(cc1)C 1562498 +[O-]c1cc[nH+]cc1O 1562772 +[O-]c1[nH]c[nH+]c(=O)c1 1563052 +[O-][n+]1cccc(c1)C 1563327 +[O-][N+]1=CC(CC1)(C)C 1563605 +[O-]P1(=O)OCCCO1 1563878 +[O-]/C=C\1/C(=O)ON=[NH+]1 1564161 +[N-]1SN=C[N-]SN=C1 1564436 +[C@@H]12[C@@H]3[C@@H]4[C@H]2[C@@H]2[C@H]1[C@H]3[C@H]42 1564749 +[C-]#[N+]c1ccccc1 1565023 +[C-3]c1[c-]c[c-]c(c1)[C-3] 1565306 +[C-3]c1[c-][c-][c-]c(c1)[C-3] 1565592 +S=c1nc[nH]c(c1)C 1565865 +S=c1n(C)ccn1C 1566136 +S=c1ccocc1O 1566405 +S=C1NCC=C(N1)C 1566677 +S=C1NC(=O)[C@H](N1)C 1566955 +S=C1NC(=O)C(=C)S1 1567230 +S=C1NC(=O)C(=C)N1 1567506 +Oc1nc[nH]c(=O)c1 1567780 +Oc1cccnc1C 1568047 +Oc1ccccc1[NH3+] 1568319 +Oc1ccccc1O 1568586 +Oc1ccccc1I 1568853 +Oc1ccccc1F 1569121 +Oc1ccccc1Cl 1569389 +Oc1ccccc1Br 1569658 +Oc1cccc(c1)O 1569928 +Oc1cccc(c1)F 1570197 +Oc1cccc(c1)Cl 1570467 +Oc1cccc(c1)Br 1570738 +Oc1ccc[nH+]c1C 1571010 +Oc1ccc(cc1)[NH3+] 1571284 +Oc1ccc(cc1)O 1571553 +Oc1ccc(cc1)I 1571822 +Oc1ccc(cc1)F 1572092 +Oc1ccc(cc1)Cl 1572362 +Oc1ccc(cc1)Br 1572633 +Oc1cc[nH]c(=O)c1 1572907 +O[C@H]1[C@H](O)CO[C@H]1O 1573188 +O[C@H]1C[C@H]2C[C@@H]1CC2 1573470 +O[C@H]1COCC[C@H]1O 1573745 +O[C@H]1COCC[C@@H]1O 1574021 +O[C@H]1CCNC(=O)N1 1574295 +O[C@H]1CCCO[C@H]1C 1574570 +O[C@H]1CCCC[C@@H]1F 1574846 +O[C@H]1CCCC(=O)C1 1575120 +O[C@H]1C=COC[C@@H]1O 1575397 +O[C@H]1C(=O)NC1(C)C 1575673 +O[C@@H]1[C@H](O)CO[C@@H]1O 1575956 +O[C@@H]1[C@H](O)COC1=O 1576235 +O[C@@H]1[C@@H]2CO[C@H]1CO2 1576518 +O[C@@H]1C[NH2+]CC[C@H]1O 1576799 +O[C@@H]1COC[C@H](C1)O 1577077 +O[C@@H]1COC[C@@H](C1)O 1577356 +O[C@@H]1COCC[C@H]1O 1577632 +O[C@@H]1COCC[C@@H]1O 1577909 +O[C@@H]1COCC1(F)F 1578183 +O[C@@H]1CC[C@H](CC1)O 1578461 +O[C@@H]1CC[C@@H](C=C1)O 1578741 +O[C@@H]1CCO[C@H](C1)O 1579019 +O[C@@H]1CCOC(=O)C1 1579294 +O[C@@H]1CCNC(=O)N1 1579569 +O[C@@H]1CCNC(=O)C1 1579844 +O[C@@H]1CCC[C@@H](C1)O 1580123 +O[C@@H]1CCCO[C@H]1C 1580399 +O[C@@H]1CCCC[C@H]1O 1580675 +O[C@@H]1CCCC[C@H]1F 1580951 +O[C@@H]1CCCC[C@@H]1O 1581228 +O[C@@H]1CCCCC1=O 1581501 +O[C@@H]1C=CC=C[C@@H]1O 1581780 +ON=C1CCNCC1 1582048 +OCC#C[Si](C)(C)C 1582321 +OCC#CC#CCO 1582589 +OC1CCCCCC1 1582856 +OC1=C[CH-]C(=C)C=C1 1583132 +OC1=C[C+](CCC1)O 1583405 +OC1=CC=CC(=[CH2-]1)O 1583682 +OC1=CC(=O)NCC1 1583953 +OC1=CC(=O)CCC1 1584224 +OC1=C(O)C(=O)OC1 1584497 +O=c1nc[nH]c(c1)C 1584770 +O=c1nc[nH]c(=O)[nH]1 1585047 +O=c1cnncn1N 1585315 +O=c1cn[nH]c(=O)[nH]1 1585592 +O=c1ccocc1O 1585860 +O=c1ccccn1C 1586128 +O=c1cccccc1 1586396 +O=c1cc[nH]cc1O 1586667 +O=c1cc[nH]c(=[Se])[nH]1 1586947 +O=c1cc[nH]c(=[NH2+])[nH]1 1587230 +O=c1cc[nH]c(=S)[nH]1 1587507 +O=c1cc[nH]c(=O)[nH]1 1587785 +O=c1[nH]n(c(c1)C)C 1588060 +O=c1[nH]cnc(=[NH2+])[nH]1 1588342 +O=c1[nH]cccc1Cl 1588614 +O=c1[nH]ccc(=[NH2+])[nH]1 1588897 +O=c1[nH]c[nH+]c(c1)[O-] 1589177 +O=c1[nH][nH]c(=O)n1C 1589454 +O=S1(=O)NCCCO1 1589725 +O=S1(=O)CCNCC1 1589997 +O=S1(=O)CCCCC1 1590269 +O=S1(=O)C=CNC=C1 1590543 +O=C1[C@@H]2COC[C@H]1C2 1590823 +O=C1[C@@H]2CC[C@H]1C=C2 1591103 +O=C1[C@@H](O)CCN1C 1591378 +O=C1SC(=C)C(=O)N1 1591652 +O=C1O[C@H]2[C@@H]1CCC2 1591932 +O=C1O[C@@H]2[C@H]1CCC2 1592211 +O=C1ON=C(C1=N)C 1592483 +O=C1ON=C(C1=C)C 1592755 +O=C1OCCC[C@@H]1C 1593028 +O=C1OCC(N1)(C)C 1593300 +O=C1OCC(C1)(C)C 1593572 +O=C1OCC(=O)OC1 1593843 +O=C1N[C@H](C(=O)N1)C 1594120 +O=C1N[C@@H](C(=O)N1)C 1594398 +O=C1NNC(C1)(C)C 1594670 +O=C1NN=C(C1=N)C 1594942 +O=C1NN=C(C1=C)C 1595214 +O=C1NCNC(=O)N1 1595485 +O=C1NCCNCC1 1595753 +O=C1NCCNC1=O 1596022 +O=C1NCCC[C@H]1C 1596294 +O=C1NCCC[C@@H]1F 1596567 +O=C1NCCC1(C)C 1596837 +O=C1NCC=C(N1)C 1597108 +O=C1NCC(O1)(C)C 1597380 +O=C1NCC(=O)NC1 1597651 +O=C1NC=NC(=O)C1 1597923 +O=C1NC(=O)C(=O)N1 1598197 +O=C1NC(=O)C(=C)N1 1598471 +O=C1NC(=O)C(=C)C1 1598745 +O=C1NC(=N)N(C1)C 1599018 +O=C1N=CSC1(C)C 1599289 +O=C1N=C(N(C1)C)N 1599563 +O=C1C[NH+]=C(N1C)N 1599838 +O=C1C[C@H](C(=O)N1)C 1600115 +O=C1C[C@@H](C(=O)N1)C 1600393 +O=C1CNCC(=O)N1 1600664 +O=C1CNC(O1)(C)C 1600936 +O=C1CC[NH+]=C(N1)[S-] 1601214 +O=C1CCOC1(C)C 1601485 +O=C1CCNC[C@H]1C 1601757 +O=C1CCNC[C@@H]1C 1602030 +O=C1CCNC(=O)N1 1602301 +O=C1CCC[C@H]2[C@@H]1C2 1602580 +O=C1CCCCCO1 1602848 +O=C1CCCCCN1 1603116 +O=C1CCCCCC1 1603384 +O=C1CCCC=C1C 1603653 +O=C1CCCC(=O)N1 1603924 +O=C1CCC=C(O1)C 1604195 +O=C1CCC=C(N1)C 1604466 +O=C1CCC(O1)(C)C 1604738 +O=C1C=CC=CC1=O 1605009 +O=C1C=CC(O1)(C)C 1605282 +O=C1C=CC(=O)C=C1 1605555 +O=C1C=C([C@@H](S1)C)O 1605833 +O=C1C(=O)C=CC1=O 1606107 +O=C1C(=C)CCC1=C 1606379 +O1NCC=CC=CB1 1606648 +O1C[C@@H]2[C@H](C1)OCO2 1606928 +O1C[C@@H]2[C@H](C1)COC2 1607208 +O1COC[C@@H]2[C@H](C1)N2 1607488 +O1CC[NH+]2[BH-]1OCC2 1607765 +O/N=C/1\CCCC=C1 1608037 +Nc1ocnc1C#N 1608305 +Nc1ncnc(n1)N 1608574 +Nc1ncnc(c1)N 1608843 +Nc1nccc(=O)[nH]1 1609116 +Nc1nc[nH]c(=O)c1 1609389 +Nc1cscc1C#N 1609657 +Nc1cnnc(n1)N 1609927 +Nc1cn[nH+]c(n1)N 1610200 +Nc1ccncc1Br 1610468 +Nc1ccnc(n1)N 1610738 +Nc1ccnc(n1)C 1611007 +Nc1ccccc1[NH3+] 1611279 +Nc1ccccc1O 1611546 +Nc1ccccc1N 1611813 +Nc1ccccc1I 1612080 +Nc1ccccc1F 1612348 +Nc1ccccc1Cl 1612616 +Nc1ccccc1Br 1612885 +Nc1cccc(n1)F 1613155 +Nc1cccc(c1)O 1613424 +Nc1cccc(c1)N 1613693 +Nc1cccc(c1)F 1613962 +Nc1cccc(c1)Cl 1614232 +Nc1cccc(=[NH2+])[nH]1 1614511 +Nc1cccc(=N)[nH]1 1614784 +Nc1ccc(cc1)O 1615053 +Nc1ccc(cc1)I 1615322 +Nc1ccc(cc1)Cl 1615593 +Nc1ccc(cc1)Br 1615864 +Nc1cc[nH]c(=[NH2+])n1 1616143 +Nc1cc[nH]c(=O)n1 1616416 +Nc1cc[nH+]c(n1)[O-] 1616692 +Nc1cc[nH+]c(n1)N 1616965 +Nc1cc[nH+]c(n1)C 1617238 +Nc1cc(n[nH]1)C#N 1617511 +Nc1c(cn[nH]1)C#N 1617784 +NC1=NC(=O)C(=C)S1 1618058 +NC1=C(CCS1)C#N 1618330 +N=c1cccccc1 1618599 +N=c1[cH-]cc(cc1)N 1618873 +N=C1NCCCCN1 1619141 +N=C1NC(=O)C(=O)N1 1619415 +N=C1NC(=O)C(=C)S1 1619689 +N=C1C=CC(O1)(C)C 1619963 +N=C1C=CC(=O)C=C1 1620236 +N=C1C=CC(=N)C=C1 1620509 +N1[BH-]=[NH+]C2=C1[NH+]=[BH-]N2 1620797 +N1C[C@H]2[C@@H](C1)CCN2 1621077 +N1C[C@@H]2[C@H](C1)CON2 1621357 +N1C[C@@H]2[C@H](C1)CCN2 1621637 +N1CNCNCNC1 1621904 +N1CC=C2[C@H](C1)CC2 1622180 +N#[N+]c1ccccc1 1622451 +N#Cc1csc(c1)C 1622721 +N#Cc1cncnc1 1622990 +N#Cc1ccncc1 1623258 +N#Cc1cccnc1 1623526 +N#Cc1ccccn1 1623794 +N#Cc1ccccc1 1624062 +N#Cc1cccc[nH+]1 1624334 +N#Cc1cc[nH+]cc1 1624606 +N#C[C@@H]1CNC(=O)C1 1624882 +N#C[C@@H]1CCCC1=O 1625156 +N#CC=C1NCCN1 1625425 +N#CC=C(C#N)C#N 1625696 +N#CC1CCNCC1 1625964 +N#CC1CCCCC1 1626232 +N#CC1=CO[H][O]=C1 1626506 +N#C/N=C\1/NCCS1 1626778 +Ic1cccc(c1)I 1627048 +Ic1ccc(cc1)I 1627319 +Ic1ccc(=N)[nH]c1 1627594 +I[I-][n+]1ccccc1 1627868 +Fc1ccccc1F 1628137 +Fc1ccccc1Cl 1628405 +Fc1ccccc1Br 1628674 +Fc1cccc(c1)F 1628944 +Fc1cccc(c1)Cl 1629214 +Fc1cccc(c1)Br 1629485 +Fc1ccc(cc1)F 1629755 +Fc1ccc(cc1)Cl 1630025 +Fc1ccc(cc1)Br 1630296 +F[B-]1(F)OC=C[CH+]O1 1630574 +F[B-]1(F)OC=CC=[NH+]1 1630852 +F[B-]1(F)NN=CN=[NH+]1 1631130 +F[B-]1(F)NC=CC=[NH+]1 1631408 +FC1(F)C=CC1(F)F 1631680 +Cn1cncnc1=S 1631948 +Cn1cnccc1=O 1632217 +Cn1ccncc1=O 1632485 +Cn1c(C)n[nH]c1=S 1632758 +Clc1ncnc(n1)Cl 1633030 +Clc1ncnc(c1)Cl 1633303 +Clc1ncccc1Cl 1633574 +Clc1cncnc1C 1633844 +Clc1cncc(c1)Cl 1634116 +Clc1ccnc(n1)N 1634388 +Clc1ccnc(n1)Cl 1634660 +Clc1ccn[nH]c1=O 1634934 +Clc1ccccc1[NH3+] 1635208 +Clc1ccccc1I 1635477 +Clc1ccccc1Cl 1635748 +Clc1cccc(c1)I 1636020 +Clc1cccc(c1)Cl 1636293 +Clc1cccc(c1)Br 1636566 +Clc1ccc(cn1)Cl 1636839 +Clc1ccc(cn1)C 1637111 +Clc1ccc(cn1)Br 1637383 +Clc1ccc(cc1)Cl 1637656 +Clc1ccc(cc1)Br 1637929 +Cl[Si]1(Cl)N[Si](N1)(Cl)Cl 1638214 +Cc1nncnc1C 1638487 +Cc1ncnc(c1)C 1638756 +Cc1nccnc1C 1639023 +Cc1nccc(=O)[nH]1 1639296 +Cc1ncc(nc1)C 1639565 +Cc1ncc([nH]1)C#N 1639838 +Cc1nc[nH]c(=O)c1 1640111 +Cc1nc[nH+]c(c1)C 1640384 +Cc1cncnc1Cl 1640652 +Cc1cnccc1C 1640920 +Cc1cncc(c1)N 1641189 +Cc1cncc(c1)C 1641458 +Cc1cncc(c1)Br 1641728 +Cc1cnc(=O)[nH]c1 1642002 +Cc1ccnc(n1)N 1642271 +Cc1ccnc(c1)C 1642540 +Cc1ccnc([nH+]1)N 1642813 +Cc1ccccc1[NH3+] 1643085 +Cc1ccccc1O 1643352 +Cc1ccccc1N 1643619 +Cc1ccccc1F 1643886 +Cc1ccccc1Cl 1644154 +Cc1ccccc1C 1644422 +Cc1ccccc1Br 1644690 +Cc1cccc[n+]1[O-] 1644964 +Cc1cccc(n1)C 1645233 +Cc1cccc(c1)[NH3+] 1645507 +Cc1cccc(c1)O 1645776 +Cc1cccc(c1)N 1646045 +Cc1cccc(c1)I 1646314 +Cc1cccc(c1)F 1646584 +Cc1cccc(c1)Cl 1646854 +Cc1cccc(c1)C 1647124 +Cc1cccc(c1)Br 1647394 +Cc1cccc([o+]1)C 1647667 +Cc1cccc([nH+]1)C 1647940 +Cc1cccc(=O)o1 1648210 +Cc1cccc(=O)[nH]1 1648483 +Cc1ccc(cn1)O 1648752 +Cc1ccc(cc1)[NH3+] 1649026 +Cc1ccc(cc1)O 1649295 +Cc1ccc(cc1)N 1649564 +Cc1ccc(cc1)F 1649833 +Cc1ccc(cc1)Cl 1650103 +Cc1ccc(cc1)C 1650373 +Cc1ccc(cc1)Br 1650643 +Cc1ccc(c[nH+]1)O 1650917 +Cc1ccc(=O)[nH]n1 1651190 +Cc1cc[nH]c(=N)c1 1651463 +Cc1cc[nH+]c(c1)N 1651736 +Cc1cc(n(n1)C)C 1652007 +Cc1cc(C)c[nH+]c1 1652280 +Cc1c[nH+]ccc1C 1652551 +Cc1[nH]nc(c1C)C 1652823 +Cc1[nH]nc(c1Br)C 1653096 +Cc1[nH]c(c(n1)C)C 1653371 +Cc1[nH][nH]c(=O)c1C 1653647 +C[Si]1(C)N[Si](N1)(C)C 1653926 +C[NH+]1CCCCCC1 1654199 +C[N+]1=COCC1(C)C 1654472 +C[N+]1(C)CCNCC1 1654744 +C[N+]1(C)CCCCC1 1655016 +C[C@H]1[C@H](O)COC1=O 1655294 +C[C@H]1[C@@H](O)CNC1=O 1655573 +C[C@H]1[C@@H](C)COC1=O 1655852 +C[C@H]1OCCO[C@@H]1C 1656128 +C[C@H]1COC(O1)(C)C 1656403 +C[C@H]1COC(=O)NN1 1656677 +C[C@H]1CC[C@@H](CO1)O 1656955 +C[C@H]1CC[C@@H](C1=O)C 1657234 +C[C@H]1CCO[C@H](O1)C 1657511 +C[C@H]1CCCC[C@H]1O 1657786 +C[C@H]1CCCC1(C)C 1658059 +C[C@H]1CCCC(=O)O1 1658333 +C[C@H]1CCCC(=O)C1 1658607 +C[C@H]1CCC(=O)C=C1 1658882 +C[C@H]1CC(=O)C=CC1 1659157 +C[C@@H]1[C@H](O)COC1=O 1659436 +C[C@@H]1[C@@H](C)COC1=O 1659716 +C[C@@H]1N=CCOC1=O 1659990 +C[C@@H]1C[C@@H]2C[C@H]1C=C2 1660274 +C[C@@H]1COC(=O)C=C1 1660550 +C[C@@H]1CNS(=O)(=O)O1 1660828 +C[C@@H]1CNC[C@@H]([NH2+]1)C 1661113 +C[C@@H]1CNC[C@@H](C1)C 1661392 +C[C@@H]1CNC(=O)OC1 1661667 +C[C@@H]1CC[C@H](CO1)O 1661945 +C[C@@H]1CCC[C@H](C1)O 1662223 +C[C@@H]1CCC[C@@H](N1)C 1662502 +C[C@@H]1CCC[C@@H](C1)O 1662781 +C[C@@H]1CCCCC1=O 1663054 +C[C@@H]1CCCC1(C)C 1663328 +C[C@@H]1CCCC(=O)C1 1663603 +C[C@@H]1CC=C[C@@H](C1)C 1663883 +C[C@@H]1CC(=O)NN=C1 1664159 +C[C@@H]1CC(=O)C=CC1 1664435 +C[C-]1OBOC1(C)C 1664707 +CN1[C@H](C)CNC1=O 1664981 +CN1[C@@H](C)CO[P@H]1=O 1665260 +CN1[C@@H](C)CNC1=O 1665536 +CN1CCOC1(C)C 1665805 +CN1CCN(CC1)C 1666074 +CN1CCN(C1=O)C 1666344 +CN1CCN(C1=N)C 1666614 +CN1CCC[N+](=C1)C 1666887 +CN1CCCCC1=O 1667155 +CN1CCC(=N)CC1 1667425 +CN1CCC(=CC1)O 1667695 +CN1C=NC(=C)C1=O 1667967 +CN1C=CC(=C)C=C1 1668239 +CN1C(=O)CSC1=O 1668510 +CN1C(=O)C=CC1=O 1668783 +CCC#C[Si](C)(C)C 1669056 +CC=C1CCCCC1 1669325 +CC1CCC(=O)CC1 1669595 +CC1C(=O)CCC1=O 1669866 +CC1=[NH+][BH-]=[NH+]C(=C1)C 1670150 +CC1=[NH+]C(=C)C(=C1)C 1670428 +CC1=NNC(C1)(C)C 1670700 +CC1=NNC(=NN1)C 1670971 +CC1=NC(=C)C(=O)O1 1671245 +CC1=NC(=C)C(=O)N1 1671519 +CC1=CS(=O)(=O)C=C1 1671794 +CC1=CC[NH+]=C(N1)[S-] 1672073 +CC1=CCCC[C@H]1O 1672346 +CC1=CCCC[C@@H]1O 1672619 +CC1=CCC=C(N1)C 1672890 +CC1=CC(=[O][H]O1)C 1673165 +CC1=CC(=O)[C@@H](N1)C 1673443 +CC1=CC(=O)CCC1 1673714 +CC1=CC(=C)N[SiH2]N1 1673990 +CC1=C(C)C[P@H](=[NH2+])C1 1674273 +CC1=C(C)CC=CC1 1674545 +CC1(O)COCOC1 1674814 +CC1(O)CCNCC1 1675083 +CC1(O)CCCCC1 1675352 +CC1(C)OCCCO1 1675621 +CC1(C)N=C[C@H]2[N@@]1C2 1675901 +CC1(C)COCOC1 1676170 +CC1(C)COBOC1 1676439 +CC1(C)CNCNC1 1676708 +CC1(C)CCNC=[NH+]1 1676982 +CC1(C)CCCNO1 1677251 +CC1(C)CCCNC1 1677520 +C=c1oc(=N)c(=C)o1 1677794 +C=c1cccc[n+]1=[BH2-] 1678071 +C=c1ccc(=C)cc1 1678342 +C=CC#C[Si](C)(C)C 1678616 +C=C1SC(=C(S1)C)C 1678890 +C=C1OCC(N1)(C)C 1679164 +C=C1OC(=O)C(=C1)C 1679438 +C=C1CCCCC1=O 1679707 +C=C1CCCCC1=C 1679976 +C=C1CCCC=C1Cl 1680246 +C=C1CCCC(=O)N1 1680518 +C=C1CCC=C(C1)C 1680789 +C=C1C=CC=C[C+]1O 1681062 +C=C1C=CC=CC1=O 1681333 +C=C1C=CC(=O)C=C1 1681606 +C=C1C(=O)NNC1=O 1681878 +C1[C@@H]2[C@H]3[C@@H]2[C@H]2[C@@H]1[C@H]2C3 1682178 +C1[C@@H]2[C@@H]3C[C@@H]4[C@H]1[C@H]2[C@H]34 1682478 +C1OCCC=CCC1 1682746 +C1N[C@@H]2[C@H](N1)NCN2 1683026 +C1Cn2c(C1)n[nH+]c2 1683301 +C1Cn2c(C1)ccc2 1683572 +C1Cc2c(C1)csc2 1683843 +C1Cc2c(C1)c[se]c2 1684118 +C1C[n+]2c(C1)n[nH]c2 1684396 +C1C[N@@]2[C@H](C1)CCC2 1684675 +C1C[N@@]2CC[C@H]1CC2 1684952 +C1C[N@@H+]2CC[N@]1CC2 1685230 +C1C[N@@H+]2CC[N@H+]1CC2 1685510 +C1C[N@@H+]2CC[C@H]1CC2 1685789 +C1C[C@H]2[C@@H](C1)CCN2 1686069 +C1C[C@H]2OO[C@@H]1C=C2 1686348 +C1C[C@H]2OC[C@@H](O1)C2 1686628 +C1C[C@H]2OC[C@@H](C1)O2 1686908 +C1C[C@H]2OC[C@@H](C1)C2 1687188 +C1C[C@H]2CC[C@@H]1[NH+]=[NH+]2 1687475 +C1C[C@H]2CC[C@@H]1NN2 1687753 +C1C[C@H]2CC[C@@H]1C=C2 1688032 +C1C[C@@H]2[C@H](O1)OCC2 1688312 +C1C[C@@H]2[C@H](O1)CCO2 1688592 +C1C[C@@H]2[C@H](C1)CON2 1688872 +C1C[C@@H]2[C@H](C1)CNC2 1689152 +C1C[C@@H]2[C@H](C1)CCC2 1689432 +C1C[C@@H]2OC[C@H](C1)O2 1689712 +C1C[C@@H]2CC[C@H]1CC2 1689990 +C1C[C@@H]2CC[C@H](C1)O2 1690270 +C1C[C@@H]2CC[C@H](C1)N2 1690550 +C1CSc2n1ccn2 1690819 +C1CN2C(=NCC2)N1 1691092 +C1CCCCCCC1 1691359 +C1CCCC=CCC1 1691627 +C1CC(=O)N[C@H]1C#N 1691902 +C1C=COC=C1C#N 1692172 +C1C=CNC=C1C#N 1692442 +C1=C[C@H]2[C@@H](C1)C=CC2 1692724 +C1=C[C@H]2C[C@@H]1[C@@H]1[C@H]2C1 1693014 +C1=C[C@H]2C[C@@H](C1)C=C2 1693296 +C1=CC=CC=CC=C1 1693567 +C/C=C/1\CNC[C@@H]1C 1693843 +C#Cc1ccccc1 1694111 +C#Cc1cccc[nH+]1 1694383 +Brc1cncc(c1)Br 1694654 +Brc1ccccc1Br 1694925 +Brc1cccc(n1)Br 1695198 +Brc1cccc(c1)Br 1695471 +Brc1ccc(cn1)O 1695743 +Brc1ccc(cc1)I 1696014 +Brc1ccc(cc1)Br 1696287 +Brc1c[nH]nc1C#N 1696561 +Brc1c[nH]c(c1Cl)Cl 1696837 +Brc1[nH]nc(c1Br)Br 1697115 +Brc1[nH]cc(c1Br)Br 1697393 +Brc1[nH+]c(c([nH]1)Br)Br 1697677 +Br[C@@H]1CNC(=O)OC1 1697956 +B1O[SiH2]OBO[SiH2]O1 1698234 +c1nonc1C#N 1698503 +c1nc[nH]c1C#N 1698741 +c1cccc[cH+]c1 1698979 +c1c[nH]nc1C#N 1699217 +c1c(nn[nH]1)C#N 1699457 +[SiH2]=c1[cH-]cccc1 1699701 +[Se-]C=[N+]1CCCC1 1699944 +[S-]c1n(N)cn[nH+]1 1700188 +[S-]c1ccccc1 1700426 +[S-]c1c[n+](cs1)C 1700669 +[S-]C1=[NH+]CNCN1 1700913 +[OH2+]c1ccccc1 1701153 +[O-]c1cccnc1 1701390 +[O-]c1ccccc1 1701627 +[O-]c1cccc[nH+]1 1701868 +[O-]c1cc[nH+]cc1 1702109 +[O-][n+]1ccncc1 1702349 +[O-][n+]1ccccc1 1702589 +[O-]C1=CC(=O)C1=O 1702831 +[O-]C1=CC(=O)C1=C 1703073 +[NH3+]c1ccccc1 1703312 +[NH3+][C@H]1CCCNC1 1703555 +[NH3+][C@@H]1CCC=CC1 1703800 +[NH3+]C1CCNCC1 1704039 +[NH3+]C1CCCCC1 1704278 +[NH2+]=c1nccc[nH]1 1704521 +[NH2+]=c1cccc[nH]1 1704764 +[N-]1O[N+](=O)C(=C1)C 1705010 +[N-2]c1ccccc1 1705248 +[CH-2]c1ccccc1 1705487 +[C-3]c1ccccc1 1705725 +[C-3]c1[c-][c-]c[c-][c-]1 1705975 +[BrH+]c1ccccc1 1706214 +[BH3-]c1ccccc1 1706454 +[BH3-][N+]#C[N-]C#[N+][BH3-] 1706707 +[BH3-]C#[N+]C(C)(C)C 1706952 +[2H]C([N+]([2H])([2H])[2H])[2H] 1707208 +Sc1ccccc1 1707442 +S=c1cccc[nH]1 1707681 +S=C1CCCCN1 1707917 +P=c1[cH-]cccc1 1708157 +Oc1ccncc1 1708392 +Oc1cccnc1 1708626 +Oc1ccccc1 1708860 +Oc1cccc[nH+]1 1709098 +Oc1ccc[nH+]c1 1709336 +Oc1cc[nH+]cc1 1709574 +O[n+]1ccccc1 1709811 +O[C@H]1COC[C@@H]1O 1710054 +O[C@H]1COCC=C1 1710293 +O[C@H]1CNC[C@H]1C 1710535 +O[C@H]1CNC=[NH+]C1 1710778 +O[C@H]1CCCOC1 1711016 +O[C@H]1CCCNC1 1711254 +O[C@H]1CCCC=C1 1711493 +O[C@H]1CCC=CC1 1711732 +O[C@H]1CC(=O)OC1 1711973 +O[C@H]1CC(=O)NC1 1712214 +O[C@H]1C=CC(=O)O1 1712456 +O[C@@H]1C[SH+]C[C@H]1O 1712703 +O[C@@H]1C[NH2+]C[C@H]1O 1712952 +O[C@@H]1C[NH2+]C[C@@H]1O 1713201 +O[C@@H]1COC[C@H]1O 1713444 +O[C@@H]1COC[C@@H]1O 1713688 +O[C@@H]1COCC=C1 1713928 +O[C@@H]1CNC[C@H]1O 1714171 +O[C@@H]1CNC[C@@H]1O 1714415 +O[C@@H]1CNC=[NH+]C1 1714659 +O[C@@H]1CCOC=C1 1714899 +O[C@@H]1CCC[C@@H]1O 1715143 +O[C@@H]1CCC[C@@H]1C 1715387 +O[C@@H]1CCCOC1 1715626 +O[C@@H]1CCCNC1 1715865 +O[C@@H]1CCCCO1 1716104 +O[C@@H]1CCCC=C1 1716344 +O[C@@H]1CC(=O)OC1 1716586 +O[C@@H]1CC(=O)NC1 1716828 +O[C@@H]1C=CC(=O)O1 1717071 +OC1COCOC1 1717305 +OC1CC[NH2+]CC1 1717544 +OC1CCOCC1 1717778 +OC1CCNCC1 1718012 +OC1CCCCC1 1718246 +OC1=CCNCC1 1718481 +OC1=CCCCC1 1718716 +OC1=CC(=O)OC1 1718954 +OC1=CC(=O)NC1 1719192 +OC1=CC(=O)CC1 1719430 +OC1=CC(=O)C1=O 1719669 +O=c1ncnc[nH]1 1719907 +O=c1nccc[nH]1 1720145 +O=c1cncc[nH]1 1720383 +O=c1ccocc1 1720618 +O=c1ccnco1 1720853 +O=c1ccnc[nH]1 1721091 +O=c1cccn[nH]1 1721329 +O=c1cccco1 1721564 +O=c1cccc[nH]1 1721802 +O=c1cc[nH]cc1 1722040 +O=c1[nH]ncn[nH+]1 1722282 +O=c1[nH][nH]c(=O)[nH]1 1722529 +O=c1[n-]cncn1 1722767 +O=[P@@H]1CNCCO1 1723007 +O=S1(=O)NCCO1 1723246 +O=S1(=O)NCCN1 1723485 +O=S1(=O)CCCC1 1723724 +O=S1(=O)C=CC=C1 1723965 +O=P1OCCCO1 1724201 +O=C[O-][H]OC=O 1724441 +O=C[O-][H+][O]=CN 1724683 +O=C[O-][H+][O-]C=O 1724926 +O=C1[N-][N-]=CN=N1 1725169 +O=C1SCC(=O)N1 1725407 +O=C1ON=CC1=C 1725645 +O=C1OC[C@H]2[C@@H]1C2 1725891 +O=C1OC[C@@H]2[C@H]1C2 1726137 +O=C1OCOC=C1 1726373 +O=C1OCC[C@H]1O 1726612 +O=C1OCC[C@H]1C 1726851 +O=C1OCC[C@@H]1C 1727091 +O=C1OCCN1C 1727326 +O=C1OCCCO1 1727561 +O=C1OCCC=C1 1727797 +O=C1OCC=C1O 1728033 +O=C1OCC=C1Cl 1728270 +O=C1OCC=C1C 1728507 +O=C1OCC=C1Br 1728744 +O=C1OCC(=O)N1 1728983 +O=C1OC=NC1=C 1729220 +O=C1N[N-]C=NN1 1729459 +O=C1NNC=NN1 1729695 +O=C1NN=C(C1)C 1729933 +O=C1NCNC1=O 1730169 +O=C1NCC[C@H]1C 1730408 +O=C1NCCCO1 1730643 +O=C1NCCCN1 1730878 +O=C1NCCC=C1 1731114 +O=C1NCC=CN1 1731350 +O=C1NCC=C1O 1731586 +O=C1NCC=C1C 1731822 +O=C1NCC1(Cl)Cl 1732061 +O=C1NCC1(C)C 1732300 +O=C1NCC(=O)O1 1732538 +O=C1NCC(=O)N1 1732776 +O=C1NC=NC1=C 1733013 +O=C1CSC(=S)N1 1733251 +O=C1CSC(=N)N1 1733491 +O=C1COCCN1 1733727 +O=C1CNCCO1 1733962 +O=C1CNCCN1 1734197 +O=C1CNC=CN1 1734433 +O=C1CNC(=S)N1 1734671 +O=C1CC[C@H]2[C@@H]1C2 1734918 +O=C1CCSCC1 1735153 +O=C1CCO[C@H]1C 1735393 +O=C1CCOCC1 1735628 +O=C1CCOC=C1 1735864 +O=C1CCNCC1 1736099 +O=C1CCNC=C1 1736335 +O=C1CCC[C@H]1C 1736574 +O=C1CCC[C@@H]1C 1736814 +O=C1CCCN1C 1737049 +O=C1CCCCO1 1737284 +O=C1CCCCN1 1737519 +O=C1CCCCC1 1737754 +O=C1CCCC=C1 1737990 +O=C1CCCC1=C 1738226 +O=C1CCC=NN1 1738462 +O=C1CCC=CO1 1738698 +O=C1CCC=CN1 1738934 +O=C1CCC(=O)O1 1739172 +O=C1CCC(=O)N1 1739410 +O=C1CC=C(N1)C 1739648 +O=C1C=CC[C@H]1C 1739888 +O=C1C=CC[C@@H]1C 1740129 +O=C1C=CCC=C1 1740366 +O=C1C=CC(=O)O1 1740605 +O=C1C=CC(=O)N1 1740844 +O1CCC=COC1 1741079 +O/N=C/1\OCC=C1 1741318 +Nn1cn[nH]c1=[NH2+] 1741561 +Nn1cn[nH]c1=S 1741799 +Nn1cn[nH]c1=O 1742038 +Nn1cn[nH+]c1N 1742276 +Nc1ncncn1 1742510 +Nc1ncccn1 1742744 +Nc1nccc[nH+]1 1742982 +Nc1cnccn1 1743216 +Nc1cncc[nH+]1 1743454 +Nc1ccncn1 1743688 +Nc1ccncc1 1743922 +Nc1cccnc1 1744156 +Nc1ccccn1 1744390 +Nc1ccccc1 1744624 +Nc1cccc[nH+]1 1744862 +Nc1ccc[nH+]c1 1745100 +Nc1cc[nH+]cc1 1745338 +NC1CCCCC1 1745572 +NC1=CCC=CN1 1745808 +N=c1ssnc1Cl 1746044 +N=c1cccc[nH]1 1746285 +N=c1cc[nH]cc1 1746523 +N=c1[n-]cccn1 1746761 +N=c1[cH-]cccc1 1747000 +N=C1CCNCC1 1747235 +N=C1CCCCC1 1747470 +N=C1C=CC=C[CH+]1 1747711 +N#Cc1cscc1 1747946 +N#Cc1cocc1 1748182 +N#Cc1cccs1 1748417 +N#Cc1ccco1 1748653 +N#Cc1ccc[nH]1 1748891 +N#Cc1c[nH]nc1 1749129 +N#Cc1c[nH]cc1 1749367 +N#C[C@@H]1CNCC1 1749607 +N#C[C@@H]1CCCN1 1749847 +N#C[BH-](C#N)C#N 1750088 +N#CC=S(=O)(C)C 1750327 +N#CC1(CC1)C#N 1750566 +N#C/C=C(\C#N)/N 1750806 +Ic1ccncc1 1751040 +Ic1cccnc1 1751275 +Ic1ccccn1 1751510 +Ic1ccccc1 1751745 +Ic1ccc[nH+]c1 1751984 +IC1CCCCC1 1752219 +Fc1cscc1F 1752454 +Fc1cncnc1 1752689 +Fc1cccnc1 1752923 +Fc1ccccn1 1753157 +Fc1ccccc1 1753391 +Fc1c[nH]cc1F 1753628 +Fc1c[c-]ccc1 1753865 +F[C@H]1COC[C@@H]1O 1754108 +F[C@@H]1COC[C@H]1O 1754351 +F[BH-]1NC=CC=[NH+]1 1754595 +FC1CCCCC1 1754829 +FC1(F)CSCC1 1755065 +Cn1nccc1N 1755300 +Cn1nccc1C 1755534 +Cn1nc[nH]c1=S 1755772 +Cn1cncc1C 1756007 +Cn1cn[nH]c1=S 1756245 +Cn1ccsc1=S 1756481 +Cn1ccnc1C 1756717 +Cn1cc[nH]c1=[Se] 1756958 +Cn1cc[nH]c1=S 1757197 +Cn1cc[nH+]c1C 1757436 +Cn1cc[n+](c1)C 1757675 +Cn1cc(cn1)Cl 1757912 +Cn1cc([nH+]n1)I 1758153 +Clc1nscc1Cl 1758390 +Clc1ncncn1 1758628 +Clc1ncccn1 1758864 +Clc1cncnc1 1759100 +Clc1cnccn1 1759336 +Clc1ccncn1 1759572 +Clc1ccncc1 1759808 +Clc1cccnn1 1760044 +Clc1cccnc1 1760280 +Clc1ccccn1 1760516 +Clc1ccccc1 1760752 +Clc1cccc[nH+]1 1760992 +Clc1ccc(s1)Cl 1761231 +Clc1cc[nH+]cc1 1761473 +Clc1c[nH]nc1C 1761712 +Clc1c[nH]cc1Cl 1761952 +Clc1c[n-]cc1Cl 1762193 +Clc1[nH]ccc1Cl 1762434 +Clc1[nH+]cc([nH]1)Cl 1762681 +Clc1[nH+]c[nH]c1Cl 1762926 +Clc1[c-][c-]c[c-][c-]1 1763175 +Cl[Si@H]1NCC=CN1 1763417 +Cl[Si-]1(Cl)(Cl)NC=[NH+]1 1763669 +Cl[C@H]1CCCOC1 1763912 +Cl[C@@H]1CCCOC1 1764153 +Cl[B-]1(Cl)NC(=[NH2+])N1 1764403 +ClC1CCNCC1 1764640 +Cc1scnc1C 1764875 +Cc1sccc1C 1765110 +Cc1scc(n1)C 1765347 +Cc1scc(c1)C 1765584 +Cc1onc(c1)C 1765821 +Cc1nocc1C 1766055 +Cc1nncnn1 1766289 +Cc1ncncn1 1766523 +Cc1ncccn1 1766757 +Cc1n[nH]c(c1)[O-] 1766999 +Cc1n[nH]c(c1)O 1767238 +Cc1n[nH]c(c1)N 1767477 +Cc1n[nH]c(c1)Cl 1767717 +Cc1n[nH]c(=S)s1 1767958 +Cc1n[nH]c(=S)[nH]1 1768203 +Cc1n[nH]c(=O)[nH]1 1768447 +Cc1n[nH]c(=N)s1 1768687 +Cc1n[nH+]c(s1)[S-] 1768931 +Cc1cscc1C 1769167 +Cc1csc(n1)N 1769404 +Cc1csc(c1)Br 1769642 +Cc1csc([nH+]1)[S-] 1769887 +Cc1csc(=S)[nH]1 1770129 +Cc1csc(=N)[nH]1 1770371 +Cc1cnn(c1)C 1770608 +Cc1cncnc1 1770842 +Cc1cnccn1 1771076 +Cc1ccncn1 1771310 +Cc1ccncc1 1771544 +Cc1ccn(n1)C 1771780 +Cc1cccnc1 1772014 +Cc1ccccn1 1772248 +Cc1ccccc1 1772482 +Cc1cccc[nH+]1 1772720 +Cc1ccc[nH+]c1 1772958 +Cc1ccc(s1)Cl 1773195 +Cc1ccc(s1)C 1773433 +Cc1ccc(o1)C 1773670 +Cc1ccc([nH]1)C 1773909 +Cc1cc[nH+]cc1 1774147 +Cc1c[pH]cc1C 1774384 +Cc1c[nH]cc1C 1774622 +Cc1c[nH]c(=[NH2+])s1 1774867 +Cc1c[nH+]ccn1 1775106 +Cc1c[nH+]c(s1)N 1775346 +Cc1c[c-]ccc1 1775584 +Cc1[nH]nc(c1)C 1775823 +Cc1[nH]cnc1C 1776060 +Cc1[nH]ccc1C 1776297 +Cc1[nH]cc(c1)C 1776536 +Cc1[nH][nH]c(=O)c1 1776779 +Cc1[nH+]csc1C 1777017 +Cc1[nH+]c[nH]c1C 1777259 +Cc1[nH+][nH]c(c1)C 1777502 +C[n+]1ccccc1 1777739 +C[n+]1cc[nH]c1[S-] 1777982 +C[n+]1cc[nH]c1C 1778223 +C[n+]1cc([nH]n1)I 1778465 +C[Si]1(C)C=CC=C1 1778707 +C[NH+]1CC[NH2+]CC1 1778951 +C[NH+]1CCOCC1 1779189 +C[NH+]1CCNCC1 1779427 +C[NH+]1CCCCC1 1779665 +C[N+]1=CNCOC1 1779903 +C[N+]1=CNCCC1 1780141 +C[C@H]1NN=CN=N1 1780381 +C[C@H]1N=COC1=O 1780621 +C[C@H]1N=CNC1=O 1780861 +C[C@H]1COCCN1 1781099 +C[C@H]1COC(=O)O1 1781340 +C[C@H]1COC(=O)N1 1781581 +C[C@H]1CNCCN1 1781819 +C[C@H]1CNC(=O)O1 1782060 +C[C@H]1CNC(=O)N1 1782301 +C[C@H]1CCC[NH2+]C1 1782544 +C[C@H]1CCCOC1 1782782 +C[C@H]1CCCNC1 1783020 +C[C@H]1CCCC[NH2+]1 1783263 +C[C@H]1CCCCO1 1783501 +C[C@H]1CCCCN1 1783739 +C[C@H]1CCCC=C1 1783978 +C[C@H]1CCC(=O)O1 1784219 +C[C@H]1CCC(=O)N1 1784460 +C[C@H]1CC(=O)OC1 1784701 +C[C@H]1C=CC(=O)O1 1784943 +C[C@@]12CNC[C@H]2C1 1785187 +C[C@@H]1NCOC1=O 1785427 +C[C@@H]1COC[C@@H]1C 1785671 +C[C@@H]1COC(=O)N1 1785913 +C[C@@H]1CNCC[NH2+]1 1786157 +C[C@@H]1CNCCO1 1786396 +C[C@@H]1CNC(=O)O1 1786638 +C[C@@H]1CC[C@H](N1)C 1786883 +C[C@@H]1CCCNC1 1787122 +C[C@@H]1CCCC[NH2+]1 1787366 +C[C@@H]1CCCCO1 1787605 +C[C@@H]1CCCCN1 1787844 +C[C@@H]1CCC(=O)O1 1788086 +C[C@@H]1CC(=O)OC1 1788328 +C[C@@H]1C=CCC=C1 1788569 +C[C@@H]1C=CC(=O)O1 1788812 +C[C+]1[NH+]=C[NH+]=C1C 1789059 +CN1[PH2]=N[PH2+]N=[PH2]1 1789308 +CN1COC[C@@H]1C 1789550 +CN1CC[N+](=C1)C 1789790 +CN1CCNCC1 1790024 +CN1CCC[NH+]=C1 1790263 +CN1CCCCC1 1790497 +CN1C=CCC=C1 1790733 +CC=[O][H+][O]=CC 1790974 +CC=C1CCCC1 1791209 +CC=C(C#N)C#N 1791446 +CC1OCCCO1 1791680 +CC1NCCCN1 1791914 +CC1C[PH2+][BH2-][PH2+]C1 1792163 +CC1COCOC1 1792399 +CC1CCNCC1 1792633 +CC1CCCCC1 1792867 +CC1=NN[C@H](C1)O 1793108 +CC1=NN[C@@H](C1)O 1793350 +CC1=CC[BH2-][PH2+]C1 1793595 +CC1=CCCCC1 1793831 +CC1=CCC=CO1 1794067 +CC1=CCC=CN1 1794303 +CC1=CC(=O)OC1 1794541 +CC1=CC(=O)NC1 1794779 +CC1=CC(=O)CC1 1795017 +CC1(O)CCCC1 1795253 +CC1(C)SCNC1 1795489 +CC1(C)OCCO1 1795726 +CC1(C)NCCO1 1795962 +CC1(C)CON=C1 1796199 +CC1(C)COCC1 1796435 +CC1(C)COC=N1 1796672 +CC1(C)CNN=C1 1796909 +CC1(C)CNCC1 1797145 +CC1(C)CCCO1 1797381 +CC1(C)CCCC1 1797617 +CC1(C)CCC=[NH+]1 1797858 +CC1(C)C=CC=C1 1798096 +CC#C[Si](C)(C)C 1798336 +C=c1ccc(=C)[nH]1 1798578 +C=[N+]1CCCCC1 1798816 +C=C1[CH-]C=CC=C1 1799057 +C=C1SC=NC1=O 1799294 +C=C1COC(=O)O1 1799533 +C=C1CNCC=C1 1799769 +C=C1CNC(=O)O1 1800007 +C=C1CCOC1=O 1800243 +C=C1CCNC1=O 1800479 +C=C1CCCOC1 1800714 +C=C1CCCNC1 1800949 +C=C1CCCN=C1 1801185 +C=C1CCCCC1 1801420 +C=C1CCCC=C1 1801656 +C=C1CCCC1=C 1801892 +C=C1CCC(=O)N1 1802130 +C=C1CCC(=C)O1 1802368 +C=C1CC=CC1=O 1802605 +C=C1C=COC=C1 1802842 +C=C1C=CCC=C1 1803079 +C=C1C=CC(=[NH2+])S1 1803323 +C=C1C=CC(=O)O1 1803563 +C=C1C=CC(=O)N1 1803802 +C1SCCSCN1 1804036 +C1SC(=N)NN=C1 1804276 +C1NC(=[NH2+])OC=C1 1804520 +C1C[C@@H]2O[C@H]1CC2 1804765 +C1C[C@@H]2O[C@H]1C=C2 1805011 +C1C[C@@H]2N[C@H]1CC2 1805256 +C1C[C@@H]2C[C@H]1CC2 1805501 +C1C[C@@H]2C[C@H]1C=C2 1805747 +C1CO[C@H]2[C@@H](C1)C2 1805994 +C1COC=C1C#N 1806230 +C1CNCCNC1 1806464 +C1CC[Si]2(C1)CN2 1806705 +C1CC[C@H]2[C@@H](C1)N2 1806953 +C1CCNC=[NH+]C1 1807192 +C1CCCNOC1 1807426 +C1CCCCOC1 1807660 +C1CCCCNC1 1807894 +C1CCCCCC1 1808128 +C1CCC=CCC1 1808363 +C1=[NH+][P@@]23=[P@@](N1)(N2)N3 1808619 +C1=C[C@@H]2[BH+2]34[C@H]1[C@@H]3[C@H]24 1808885 +C1=C[C@@H]2C[C@H]1C=C2 1809132 +C1=CC=CC=CC1 1809369 +Brc1scc(c1)Br 1809607 +Brc1cncnc1 1809845 +Brc1cnc([nH]1)C 1810086 +Brc1ccsc1C 1810322 +Brc1ccncc1 1810559 +Brc1cccnc1 1810795 +Brc1ccccn1 1811031 +Brc1ccccc1 1811267 +Brc1ccc[nH+]c1 1811507 +Brc1ccc(s1)Br 1811746 +Brc1[nH]ccc1Br 1811988 +Brc1[nH]c[c-]c1Br 1812232 +Brc1[c-]cccc1 1812472 +Brc1[c-][c-]c[c-][c-]1 1812720 +BrC1CCCCC1 1812956 +BrC1=[NH+]CCCN1 1813197 +BrC1=CCCCC1 1813434 +B=C1C=CC=C[CH+]1 1813676 +o1[bH]o[bH]o[bH]1 1813918 +n1ncnnc1 1814119 +n1cncnc1 1814320 +n1cn[s+]nc1 1814524 +n1ccnnc1 1814726 +n1ccncc1 1814927 +c1n[nH]c(=[NH2+])s1 1815139 +c1cncc[nH+]1 1815345 +c1ccnnc1 1815546 +c1ccncn1 1815747 +c1ccn[nH+]c1 1815952 +c1cccnc1 1816153 +c1ccccc1 1816354 +c1ccc[o+]c1 1816558 +c1ccc[nH+]c1 1816763 +c1cc[nH+]cn1 1816968 +c1[c-]cccc1 1817172 +c1[c-]c[o+]c[c-]1 1817382 +c1[c-][c-]c[c-][c-]1 1817595 +[nH+]1cc[nH+]cc1 1817804 +[n-]1oncc1=N 1818009 +[n-]1oc(=O)c[nH+]1 1818220 +[cH-]1c(=N)[nH]c[nH+]1 1818435 +[c-]1ccncc1 1818639 +[c-]1c[c-]ccc1 1818846 +[c-]1[c-]cnc[c-]1 1819056 +[c-]1[c-]ccc[c-]1 1819266 +[c-]1[c-]c[c-][c-]n1 1819479 +[c-]1[c-][c-]cc[c-]1 1819692 +[c-]1[c-][c-][c-]c[c-]1 1819908 +[SiH2]=[Si]1CCCC1 1820118 +[SiH2]1O[SiH2]O[SiH2]O1 1820336 +[SiH2]1C[C@@H]2[C@H](C1)N2 1820558 +[SiH-]1(F)(Cl)NC=[NH+]1 1820775 +[Se]=c1[nH]cc[nH]1 1820988 +[Se]=[P@@H]1N[P@H](=[Se])N1 1821209 +[Se]=C1NCCN1 1821418 +[S-]c1scn[nH+]1 1821627 +[S-]c1scc[nH+]1 1821837 +[S-]c1[nH]nc[nH+]1 1822050 +[S-]c1[nH]cn[nH+]1 1822262 +[S-]c1[nH]cc[nH+]1 1822474 +[PH3]=[N+]1CCCC1 1822684 +[PH2]1=N[PH2]=[NH+][PH2]=[NH+]1 1822909 +[PH2]1=N[PH2]=N[PH2]=N1 1823128 +[PH2]1=N[PH2+]N=[PH2][N-]1 1823350 +[PH2+]1C[BH2-][PH2+]C[BH2-]1 1823574 +[O-]n1cnnn1 1823780 +[O-]n1cncn1 1823984 +[O-]n1cccn1 1824188 +[O-]c1nnc[nH]1 1824395 +[O-]c1cc[nH][nH+]1 1824606 +[O-]c1c[nH+]c[nH]1 1824817 +[O-]c1[nH]cn[nH+]1 1825028 +[O-][NH+]1CCCC1 1825236 +[O-][N+]1=CCCC1 1825444 +[O-]1[H+][O]=CC=C1 1825655 +[NH3+][C@H]1CNCC1 1825865 +[NH3+]C1CCCC1 1826071 +[NH2+]=c1scc[nH]1 1826281 +[NH2+]=c1[nH]nc[nH]1 1826495 +[NH2+]=C1NCCS1 1826702 +[NH2+]=C1NCCN1 1826910 +[NH2+]1CC[NH2+]CC1 1827121 +[NH2+]1CCC=CC1 1827328 +[NH+]1=[BH-][NH+]=[BH-][NH+]=[BH-]1 1827556 +[N-]1ON=CC1=C 1827762 +[CH-]1[CH-][CH-][CH-][CH-][CH-]1 1827987 +[C-]1=C[C-]=C=C=N1 1828198 +[C-2]=C=C=C=C=[CH-] 1828410 +[BH3-]c1[nH]cc[nH+]1 1828623 +[BH3-][PH+]1CCCC1 1828833 +[BH3-][NH+]1CCCC1 1829044 +[BH2-]1OBOBO1 1829250 +[BH2-]1NC=NC=[NH+]1 1829462 +[BH2-]1C[C@@H]([PH2]=[NH+]1)C 1829684 +[BH2-]1CC[PH2+]CC1 1829896 +[BH2-]1C=C[SH+]C=C1 1830109 +[BH2-]1C=CCC=C1 1830318 +[BH2-]1C(=N)NC=[NH+]1 1830532 +[2H]C[N+]([2H])([2H])[2H] 1830750 +S=c1scn[nH]1 1830955 +S=c1sccs1 1831159 +S=c1scc[nH]1 1831367 +S=c1ocn[nH]1 1831574 +S=c1ccss1 1831777 +S=c1[nH]nc[nH]1 1831988 +S=c1[nH]cc[nH]1 1832197 +S=[P@@H]1SC=CS1 1832406 +S=[P@@H]1N[P@H](=S)N1 1832624 +S=[P@@H]1N[P@@H](=S)N1 1832843 +S=P1SCCS1 1833049 +S=C1OCCO1 1833255 +S=C1NCCS1 1833458 +S=C1NCCO1 1833662 +S=C1NCCN1 1833865 +S=C1N=[NH+][NH+]=N1 1834078 +S=C1C=CC1=S 1834283 +P=c1[nH]cc[nH]1 1834493 +On1cnnn1 1834695 +Oc1ccn[nH]1 1834899 +Oc1cc[nH]n1 1835103 +Oc1c[nH]nc1 1835307 +O[C@H]1C[NH2+]CC1 1835517 +O[C@H]1COCC1 1835722 +O[C@H]1CNCC1 1835927 +O[C@H]1CC[C@H]1C 1836136 +O[C@H]1CCC=C1 1836342 +O[C@H]1CC=NN1 1836548 +O[C@@H]1CSCC1 1836754 +O[C@@H]1COCC1 1836961 +O[C@@H]1CNCC1 1837167 +O[C@@H]1CC[C@@H]1C 1837378 +O[C@@H]1CCC=C1 1837585 +O[C@@H]1CC=NN1 1837792 +OC1CCCC1 1837993 +O=c1scn[nH]1 1838198 +O=c1sccs1 1838401 +O=c1scc[nH]1 1838608 +O=c1ocn[nH]1 1838814 +O=c1occ[nH]1 1839019 +O=c1cnss1 1839221 +O=c1cc[nH]o1 1839428 +O=c1cc[nH][nH]1 1839636 +O=c1[nH]nn[nH]1 1839844 +O=c1[nH]nc[nH]1 1840052 +O=c1[nH]cc[nH]1 1840260 +O=[S@]1CSCC1 1840465 +O=[P@H]1NCCO1 1840673 +O=[P@@H]1N[P@H](=O)N1 1840888 +O=[P@@H]1NCCO1 1841097 +O=[P@@H]1C=CC=C1 1841307 +O=[N+]1ON=C[CH+]1 1841518 +O=S1OCCO1 1841720 +O=S1CCCC1 1841923 +O=P1NCCN1 1842126 +O=C1OCCO1 1842329 +O=C1NCCS1 1842531 +O=C1NCCO1 1842734 +O=C1NCCN1 1842936 +O=C1CNCC1 1843138 +O=C1CCCS1 1843340 +O=C1CCCO1 1843543 +O=C1CCCN1 1843745 +O=C1CCCC1 1843947 +O=C1CC=CN1 1844150 +O=C1C=CC=C1 1844354 +O=C1C=CC1=O 1844558 +O=C1C=CC1=C 1844762 +O1[BH2-]O[CH+]C=C1 1844973 +O1NCC=CC1 1845175 +O1C[C@@H]2[C@H](C1)O2 1845389 +O1COCOC1 1845590 +O1CCOCC1 1845791 +O1CCC=CC1 1845993 +O1C=CC=[O][H]1 1846200 +Nn1cnnn1 1846401 +Nn1cnnc1 1846602 +Nn1c[nH+]nc1 1846807 +Nc1scc[nH+]1 1847012 +Nc1nnn[nH]1 1847217 +Nc1nncs1 1847418 +Nc1nnco1 1847620 +Nc1ncno1 1847821 +Nc1ncn[nH]1 1848025 +Nc1nccs1 1848226 +Nc1ncco1 1848428 +Nc1cscn1 1848629 +Nc1cnon1 1848831 +Nc1cnc[nH]1 1849035 +Nc1ccno1 1849236 +Nc1ccn[nH]1 1849440 +Nc1cccs1 1849641 +Nc1cc[nH]n1 1849846 +Nc1c[nH]nc1 1850050 +Nc1c[nH+]c[nH]1 1850258 +NC1=CCCC1 1850460 +N=c1sccs1 1850662 +N=c1scc[nH]1 1850869 +N=c1ccss1 1851072 +N=c1[nH]cc[nH]1 1851282 +N=[Si]1CCCC1 1851487 +N=C1SCCS1 1851690 +N=C1NCCS1 1851894 +N=C1NCCO1 1852097 +N=C1NCCN1 1852299 +N=C1CCCN1 1852501 +N=C1CCCC1 1852703 +N=C1C=CC=[NH+]1 1852911 +N=C1C=CC=N1 1853115 +N1[CH-]C=CC=C1 1853322 +N1[C-]=[C-]N[C-]=[C-]1 1853537 +N1NC=NN=C1 1853740 +N1C[N@]2[C@@H](C1)C2 1853953 +N1C[C@@H]2[C@H](C1)O2 1854167 +N1C[C@@H]2[C@H](C1)C2 1854381 +N1CNCNC1 1854582 +N1CCNCC1 1854783 +N1CCC=CC1 1854985 +N1CC=CC=C1 1855188 +N1=CON=CO1 1855391 +N1=CNN=CN1 1855594 +N1=CN=[PH2]N=C1 1855802 +N1=CN=SN=C1 1856007 +N1=CCN=CC1 1856211 +N1=CC=NCC1 1856414 +N#CC(=[CH-])C#N 1856622 +N#CC(=C)C#N 1856826 +N#C/C=C\C#N 1857030 +N#C/C=C/C#N 1857234 +Ic1cocc1 1857435 +Ic1cnn[nH]1 1857640 +Ic1cn[nH]n1 1857845 +Ic1ccn[nH]1 1858050 +Ic1cccs1 1858252 +Ic1ccc[nH]1 1858458 +Ic1c[nH]cc1 1858663 +Ic1[nH]cc[nH+]1 1858872 +F[PH-](F)(F)(F)F 1859082 +F[C@H]1CNCC1 1859288 +F[C@@H]1CNCC1 1859494 +FS(F)(F)(F)F 1859699 +Cn1nncn1 1859901 +Cn1nccn1 1860102 +Cn1cnnn1 1860303 +Cn1cnnc1 1860504 +Cn1cncn1 1860705 +Cn1cncc1 1860906 +Cn1ccnn1 1861107 +Cn1cccn1 1861308 +Cn1cccc1 1861509 +Cn1cc[nH+]n1 1861714 +Cn1c[nH+]nc1 1861919 +Cn1c[nH+]cc1 1862124 +Clc1nccs1 1862326 +Clc1cscc1 1862530 +Clc1cs[s+]n1 1862737 +Clc1cccs1 1862942 +Clc1ccco1 1863146 +Clc1c[s+]sn1 1863352 +Clc1c[nH]nc1 1863560 +Clc1c[nH]cn1 1863766 +Clc1c[nH]cc1 1863972 +Clc1[nH]cc[nH+]1 1864182 +Cl[SiH]1NCCN1 1864389 +Cl[SiH-]1(Cl)NC=[NH+]1 1864606 +Cl[Si@@H]1NC=CN1 1864818 +Cl[P@@H+]1P2P3P1P23 1865032 +Cl[P-]1=[NH+][P-](=[NH+]1)Cl 1865259 +Cl[B-]1(Cl)NC=[NH+]1 1865476 +ClP1NP(N1)Cl 1865683 +ClP1NCCN1 1865889 +Cc1nscn1 1866092 +Cc1nocn1 1866294 +Cc1nnn[nH]1 1866498 +Cc1nncs1 1866699 +Cc1nnco1 1866901 +Cc1nnc[nH]1 1867105 +Cc1nn[nH]p1 1867309 +Cc1ncno1 1867511 +Cc1ncn[nH]1 1867715 +Cc1nccs1 1867916 +Cc1ncco1 1868118 +Cc1ncc[nH]1 1868322 +Cc1nc[nH+][nH]1 1868530 +Cc1n[nH]nn1 1868734 +Cc1csnn1 1868935 +Cc1cscn1 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0.602 0.067 -0.007 +6 -0.241 1.146 -0.005 +6 -1.535 0.650 0.003 +6 -1.371 -0.706 0.009 +7 -0.074 -1.076 -0.008 +[O-]c1nnc[nH]1 +8 -1.964 -0.007 -0.001 +6 -0.710 -0.039 0.003 +7 0.118 -1.076 -0.001 +7 1.438 -0.594 -0.000 +6 1.404 0.697 0.000 +7 0.092 1.113 -0.001 +[O-]c1cc[nH][nH+]1 +8 1.996 -0.030 -0.003 +6 0.641 -0.046 0.009 +6 -0.162 -1.193 0.003 +6 -1.447 -0.715 -0.009 +7 -1.376 0.640 0.006 +7 -0.073 1.069 -0.006 +[O-]c1c[nH+]c[nH]1 +8 1.993 0.039 0.006 +6 0.724 0.067 -0.006 +6 -0.180 1.136 -0.007 +7 -1.471 0.606 0.007 +6 -1.384 -0.713 0.000 +7 -0.085 -1.070 -0.002 +[O-]c1[nH]cn[nH+]1 +8 -1.980 -0.056 -0.004 +6 -0.731 -0.017 0.006 +7 0.077 1.115 0.003 +6 1.388 0.680 -0.004 +7 1.472 -0.599 -0.001 +7 0.149 -1.021 0.002 +[O-][NH+]1CCCC1 +8 -1.502 -0.096 -0.649 +7 -0.741 0.005 0.515 +6 0.095 1.238 0.527 +6 1.228 0.745 -0.479 +6 1.304 -0.731 -0.344 +6 0.237 -1.130 0.560 +[O-][N+]1=CCCC1 +8 1.930 -0.033 0.015 +7 0.644 0.061 -0.002 +6 -0.095 1.140 0.014 +6 -1.533 0.776 -0.043 +6 -1.570 -0.757 0.071 +6 -0.125 -1.186 -0.060 +[O-]1[H+][O]=CC=C1 +8 1.222 -0.793 0.010 +1 0.006 -1.097 -0.083 +8 -1.238 -0.777 -0.005 +6 -1.203 0.506 0.013 +6 0.011 1.179 -0.005 +6 1.213 0.499 -0.007 +[NH3+][C@H]1CNCC1 +7 1.781 -0.052 -0.582 +6 0.838 -0.030 0.525 +6 -0.048 1.215 0.442 +7 -1.162 0.707 -0.350 +6 -1.411 -0.728 -0.250 +6 -0.101 -1.220 0.369 +[NH3+]C1CCCC1 +7 1.893 -0.011 0.477 +6 0.791 0.104 -0.517 +6 -0.085 -1.169 -0.481 +6 -1.226 -0.809 0.491 +6 -1.527 0.620 0.066 +6 -0.160 1.267 -0.116 +[NH2+]=c1scc[nH]1 +7 -2.136 -0.094 -0.019 +6 -0.820 -0.197 0.003 +16 0.248 1.141 0.009 +6 1.610 0.054 -0.023 +6 1.222 -1.219 -0.008 +7 -0.159 -1.350 0.023 +[NH2+]=c1[nH]nc[nH]1 +7 2.064 -0.084 0.003 +6 0.731 -0.013 -0.003 +7 -0.132 -1.035 -0.001 +7 -1.437 -0.586 0.001 +6 -1.311 0.710 0.002 +7 0.001 1.107 -0.002 +[NH2+]=C1NCCS1 +7 -2.126 -0.163 -0.001 +6 -0.819 -0.269 -0.002 +7 -0.124 -1.382 0.029 +6 1.337 -1.237 -0.053 +6 1.672 0.192 0.046 +16 0.162 1.167 -0.009 +[NH2+]=C1NCCN1 +7 -2.017 -0.006 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-1.324 -0.038 +6 1.253 -0.491 0.025 +6 0.749 0.950 -0.005 +6 -0.599 1.050 -0.017 +6 -1.315 -0.316 0.031 +B1C=CC=C1 +5 0.022 -1.283 -0.051 +6 -1.253 -0.360 0.035 +6 -0.778 0.911 -0.010 +6 0.748 0.929 -0.025 +6 1.264 -0.326 0.044 +# +# Open Babel file: fragments.txt +# +# Copyright (c) 2007-2008 by Geoffrey R Hutchison +# Part of the Open Babel package, under the GNU General Public License (GPL) +# +# Fragments for OBBuilder coordinate generation +# These consist of a generic SMARTS pattern +# followed by the 3D coordinates of all heavy atoms +# +# Fragments are ordered by length of SMARTS pattern +# (i.e., most complicated will match first) +# +# This file contains ~1000 of the most common ring fragments +# from analysis over the NCI database and ZINC +# +# NCI: http://cactus.nci.nih.gov/ncidb2/download.html +# ZINC: http://zinc.docking.org/ +# +A1AA[A@@]2(AA1)A[A@H]1[A@H](A[A@@H]3[A@@H]1AA[A@H]1[A@@H]3AA[A@H]3AAAA[A@H]13)A2 + -6.211 -1.460 -0.030 + -5.943 -0.593 1.206 + -5.091 0.648 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class="display-3">Workbench</h2></div> - <div class='row'> - <div class='col-md-6'> - <!--<canvas id="draw-canvas-2" class="w-100"></canvas>--> - <div id='draw-output'></div> - </div> - <div class="col-md-6 col-sm-4 table-responsive"> - <table class="table table-striped"> - <thead> - <tr> - <th scope="col">Property</th> - <th scope="col">Value</th> - </tr> - </thead> - <tbody id='analyse_table'> - <!--<tr><td scope="row">Exact M.W.</td><td id="exactmw">-</td></tr> + <div class='container'> + <div class="grid"> + <div class='row'> + <h2 class="display-3">Workbench</h2> + </div> + <div class='row'> + <div class='col-md-6'> + <!--<canvas id="draw-canvas-2" class="w-100"></canvas>--> + <div id='draw-output'></div> + </div> + <div class="col-md-6 col-sm-4 table-responsive"> + <table class="table table-striped"> + <thead> + <tr> + <th scope="col">Property</th> + <th scope="col">Value</th> + </tr> + </thead> + <tbody id='analyse_table'> + <!--<tr><td scope="row">Exact M.W.</td><td id="exactmw">-</td></tr> <tr><td scope="row">CrippenMR</td><td id='CrippenMR'>-</td></tr> <tr><td scope="row">CrippenClogP</td><td id='CrippenClogP'>-</td></tr>--> - </tbody> -</table> - </div> -</div></div> -</div></section>
\ No newline at end of file + </tbody> + </table> + </div> + </div> + <div class="row"> + <button class="btn btn-primary" type="button" onclick="download_pdbqt()" id="download-pdbqt" disabled>Download PDBQT</button> + </div> + </div> + </div> +</section>
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