11661758
  -OEChem-01172013543D

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M  END
> <DATABASE_ID>
DB05932

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GAOHLWCIAJNSEE-JTQLQIEISA-N/SDF?record_type=3d

> <SMILES>
COC(=O)NC1=NC2=C(N1)C=CC(SC1=CC=C(NC(=O)[C@H](C)N)C=C1)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/t10-/m0/s1

> <INCHI_KEY>
GAOHLWCIAJNSEE-JTQLQIEISA-N

> <FORMULA>
C18H19N5O3S

> <MOLECULAR_WEIGHT>
385.44

> <EXACT_MASS>
385.120860666

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.940326194645655

> <JCHEM_AVERAGE_POLARIZABILITY>
41.33851301022572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-[5-({4-[(2S)-2-aminopropanamido]phenyl}sulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.7173132405590414

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.209220484393196

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.604809699926284

> <JCHEM_PKA_STRONGEST_BASIC>
8.208818936260244

> <JCHEM_POLAR_SURFACE_AREA>
122.13

> <JCHEM_REFRACTIVITY>
106.32910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

$$$$