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-rw-r--r--assets/src/js/openbabel.data99721
1 files changed, 99721 insertions, 0 deletions
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 @@
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+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
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+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
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+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
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+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
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+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
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+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
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+7 -1.867 0.914 0.019
+7 -0.732 1.687 0.008
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+7 -1.089 -1.101 0.009
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+7 -1.067 -1.058 0.025
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+7 -1.844 0.933 0.001
+7 -0.720 1.682 -0.012
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+6 -0.026 1.510 0.124
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+8 -1.151 -0.542 -0.348
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+6 0.956 -1.143 0.091
+6 1.514 0.131 -0.070
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+8 1.197 2.458 -0.021
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+6 -0.516 -1.292 0.402
+6 -2.780 -0.238 0.646
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+7 -1.927 0.401 0.039
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+7 1.249 -1.433 -0.011
+6 2.327 -0.665 0.005
+7 2.031 0.674 0.021
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+5 -1.183 0.183 -0.012
+6 -0.308 0.047 1.291
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+6 -0.293 0.095 -1.305
+6 0.372 -1.297 -1.327
+6 1.019 -1.741 -0.024
+6 0.287 -1.380 1.237
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+7 2.870 0.014 -0.011
+5 1.447 0.049 0.027
+8 0.666 1.132 -0.291
+6 -0.709 0.768 0.014
+6 -0.666 -0.791 -0.024
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+6 -1.597 -1.480 0.957
+6 -1.615 1.408 -1.024
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+5 -1.656 -0.398 -0.009
+7 -1.980 0.986 0.003
+6 -0.799 1.850 -0.012
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+6 -2.418 0.710 0.315
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+6 -0.800 0.930 0.024
+7 0.531 1.179 0.030
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+6 -1.005 -0.583 -0.058
+6 -1.505 -1.115 1.293
+6 -1.989 -1.011 -1.156
+6 2.090 -0.285 1.308
+6 2.502 0.087 -1.098
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+8 -0.802 1.281 0.145
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+8 -0.705 -1.332 -0.171
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+17 1.483 0.852 0.213
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+7 -0.275 0.056 0.220
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+7 0.077 1.115 0.003
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+7 1.472 -0.599 -0.001
+7 0.149 -1.021 0.002
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+7 -0.741 0.005 0.515
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+6 -1.203 0.506 0.013
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+7 -1.162 0.707 -0.350
+6 -1.411 -0.728 -0.250
+6 -0.101 -1.220 0.369
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+6 -1.226 -0.809 0.491
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+7 -0.132 -1.035 -0.001
+7 -1.437 -0.586 0.001
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+6 -0.819 -0.269 -0.002
+7 -0.124 -1.382 0.029
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+6 -0.691 -1.207 0.263
+6 0.720 -1.212 -0.257
+7 1.458 0.022 0.210
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+6 1.445 -0.200 -0.027
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+6 -0.837 -1.183 0.096
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+6 -0.820 -0.026 -0.014
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+6 -1.462 -0.497 -0.125
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+15 -0.806 0.025 0.419
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+6 1.764 0.694 -0.027
+6 1.563 -0.725 -0.538
+6 0.408 -1.372 0.254
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+53 1.124 -0.039 -0.000
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+14 -0.000 -0.000 0.000
+9 -0.867 -1.425 -0.000
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+9 -1.441 0.857 -0.000
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+15 0.003 0.003 0.021
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+9 1.094 1.211 -0.007
+9 -1.227 1.080 -0.010
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+6 0.734 0.735 0.006
+6 -0.416 0.074 0.003
+9 -1.586 0.657 -0.003
+9 -0.500 -1.226 0.001
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+6 0.370 0.014 -0.470
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+6 -1.708 -0.003 0.115
+6 -0.606 1.080 0.049
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+17 -1.568 1.547 -0.000
+14 0.000 -0.000 0.000
+17 -1.572 -1.543 0.000
+17 1.568 -1.547 -0.000
+17 1.572 1.543 0.000
+Cl[SiH-](Cl)(Cl)Cl
+17 2.203 -0.026 0.553
+14 0.005 0.002 0.418
+17 0.025 1.739 -0.715
+17 -0.026 -1.729 -0.722
+17 -2.205 0.014 0.553
+ClP(=N)(Cl)Cl
+17 1.618 -0.798 0.347
+15 0.004 -0.008 -0.406
+7 -0.028 0.129 -1.934
+17 -0.124 1.770 0.415
+17 -1.487 -1.016 0.357
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+17 2.209 -0.440 -0.003
+6 0.546 -1.002 0.004
+6 -0.428 -0.163 0.016
+17 -0.207 1.546 -0.001
+17 -2.041 -0.712 -0.004
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+17 -1.461 -0.607 0.001
+6 0.002 0.380 0.014
+17 1.432 -0.653 0.006
+6 0.030 1.711 0.740
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+6 1.343 -1.479 0.364
+14 0.520 -0.000 -0.370
+6 -1.289 -0.065 -0.047
+6 -2.447 -0.024 0.206
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+6 -0.483 1.100 0.054
+6 -1.390 -0.060 -0.299
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+6 -1.547 -0.884 -0.234
+6 -0.738 0.152 0.486
+8 -0.009 1.079 -0.378
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+16 -0.004 -0.014 -0.031
+8 -1.077 -0.977 0.059
+7 1.147 -0.329 -1.011
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+6 1.234 -0.301 1.589
+15 0.485 0.001 0.004
+15 -1.695 0.006 0.071
+6 0.988 1.587 -0.639
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+15 0.006 0.001 0.005
+7 -1.207 -0.588 0.906
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+6 0.014 0.710 0.007
+35 -1.573 -0.370 0.001
+6 -0.086 1.998 -0.757
+6 -0.061 2.005 0.752
+B1CCC=[NH+]1
+5 0.298 1.244 -0.033
+6 1.400 0.146 0.040
+6 0.511 -1.141 -0.039
+6 -0.943 -0.760 0.023
+7 -1.059 0.545 0.005
+B1CC=CC1
+5 -0.097 -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/
+#
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generated by cgit v1.2.3 (git 2.25.1) at 2024-11-21 15:16:25 +0000