FRY
  Mrv0541 02241213392D          

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   -1.6349   -1.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5085   -3.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07793

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(Cl)SC2=NC(=CC2=C1)C(=O)N[C@@]1([H])CC2=C(C=CC=C2)N(CC(N)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/t12-,14+/m0/s1

> <INCHI_KEY>
ACSGSLPOHKRZCY-GXTWGEPZSA-N

> <FORMULA>
C18H15ClN4O3S

> <MOLECULAR_WEIGHT>
402.855

> <EXACT_MASS>
402.055338763

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.402698097114974e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
40.49722676505759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(3S)-1-(carbamoylmethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-2-chloro-2H-thieno[2,3-b]pyrrole-5-carboxamide

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.6777717653333339

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.016310086383097

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.800719401611943

> <JCHEM_PKA_STRONGEST_BASIC>
1.443255743345519

> <JCHEM_POLAR_SURFACE_AREA>
104.86

> <JCHEM_REFRACTIVITY>
104.00110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07793

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE

$$$$