VGA
  Mrv0541 02241214152D          

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M  END
> <DATABASE_ID>
DB08698

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(N=C(C2=CC=CC=C2)C2=CC=CC=C2N=C1N1CC(O)C1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19N3OS/c26-16-13-25(14-16)22-21(19-11-6-12-27-19)24-20(15-7-2-1-3-8-15)17-9-4-5-10-18(17)23-22/h1-12,16,21,26H,13-14H2/t21-/m1/s1

> <INCHI_KEY>
BKSGACYTXOQQNI-OAQYLSRUSA-N

> <FORMULA>
C22H19N3OS

> <MOLECULAR_WEIGHT>
373.471

> <EXACT_MASS>
373.124882935

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0006633122682242078

> <JCHEM_AVERAGE_POLARIZABILITY>
40.61342874536558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3S)-5-phenyl-3-(thiophen-2-yl)-3H-1,4-benzodiazepin-2-yl]azetidin-3-ol

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
4.072692903

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.761394309643567

> <JCHEM_PKA_STRONGEST_BASIC>
3.822059154425821

> <JCHEM_POLAR_SURFACE_AREA>
48.19

> <JCHEM_REFRACTIVITY>
109.61440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08698

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2-YL]AZETIDIN-3-OL

$$$$