diff options
Diffstat (limited to 'Docking/Ligands/DB00934.sdf')
| -rwxr-xr-x | Docking/Ligands/DB00934.sdf | 159 |
1 files changed, 159 insertions, 0 deletions
diff --git a/Docking/Ligands/DB00934.sdf b/Docking/Ligands/DB00934.sdf new file mode 100755 index 0000000..95c9fe6 --- /dev/null +++ b/Docking/Ligands/DB00934.sdf @@ -0,0 +1,159 @@ +934
+ Mrv0541 02231215072D
+
+ 21 24 0 0 0 0 999 V2000
+ 5.3052 -1.8593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5950 0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8000 1.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8205 2.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5065 2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0461 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2232 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3900 0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2511 0.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8271 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9501 -0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6204 -0.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8217 -0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0446 1.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0022 0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7451 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4190 -0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9966 -0.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6324 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5841 -0.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1002 -2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 12 2 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 13 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 14 2 0 0 0 0
+ 10 15 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 17 1 0 0 0 0
+ 13 18 1 0 0 0 0
+ 14 19 1 0 0 0 0
+ 15 20 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 18 20 2 0 0 0 0
+M END
+> <DATABASE_ID>
+DB00934
+
+> <DATABASE_NAME>
+drugbank
+
+> <SMILES>
+CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
+
+> <INCHI_IDENTIFIER>
+InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3
+
+> <INCHI_KEY>
+QSLMDECMDJKHMQ-UHFFFAOYSA-N
+
+> <FORMULA>
+C20H23N
+
+> <MOLECULAR_WEIGHT>
+277.4033
+
+> <EXACT_MASS>
+277.183049741
+
+> <JCHEM_ACCEPTOR_COUNT>
+1
+
+> <JCHEM_AVERAGE_POLARIZABILITY>
+33.57280054214088
+
+> <JCHEM_BIOAVAILABILITY>
+1
+
+> <JCHEM_DONOR_COUNT>
+1
+
+> <JCHEM_FORMAL_CHARGE>
+0
+
+> <JCHEM_GHOSE_FILTER>
+1
+
+> <JCHEM_IUPAC>
+methyl(3-{tetracyclo[6.6.2.0²,⁷.0⁹,¹⁴]hexadeca-2,4,6,9,11,13-hexaen-1-yl}propyl)amine
+
+> <ALOGPS_LOGP>
+4.89
+
+> <JCHEM_LOGP>
+4.372104774333334
+
+> <ALOGPS_LOGS>
+-6.27
+
+> <JCHEM_MDDR_LIKE_RULE>
+0
+
+> <JCHEM_NUMBER_OF_RINGS>
+4
+
+> <JCHEM_PHYSIOLOGICAL_CHARGE>
+1
+
+> <JCHEM_PKA_STRONGEST_BASIC>
+10.542802753774973
+
+> <JCHEM_POLAR_SURFACE_AREA>
+12.03
+
+> <JCHEM_REFRACTIVITY>
+99.30170000000001
+
+> <JCHEM_ROTATABLE_BOND_COUNT>
+4
+
+> <JCHEM_RULE_OF_FIVE>
+1
+
+> <ALOGPS_SOLUBILITY>
+1.50e-04 g/l
+
+> <JCHEM_TRADITIONAL_IUPAC>
+maprotiline
+
+> <JCHEM_VEBER_RULE>
+1
+
+> <DRUGBANK_ID>
+DB00934
+
+> <SECONDARY_ACCESSION_NUMBERS>
+APRD00747
+
+> <DRUG_GROUPS>
+approved; investigational
+
+> <GENERIC_NAME>
+Maprotiline
+
+> <SYNONYMS>
+Maprotilina; Maprotiline; Maprotilinum; Maprotylina
+
+> <PRODUCTS>
+Ludiomil; Ludiomil Tab 10mg; Ludiomil Tab 25mg; Ludiomil Tab 50mg; Ludiomil Tab 75mg; Maprotiline Hydrochloride; Novo-maprotiline - Tab 10mg; PMS-maprotiline; Teva-maprotiline
+
+> <SALTS>
+Maprotiline Hydrochloride
+
+$$$$
\ No newline at end of file |