2TH
  Mrv0541 02241213072D          

 24 27  0  0  0  0            999 V2000
   -0.0677    1.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226    0.8910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1073    0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217   -0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   -0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623    0.2235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9873    0.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -1.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -1.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943   -0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943   -0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790    0.1765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790   -1.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889   -0.4910    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7097    0.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    1.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    0.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  6  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 24  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06986

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC2=C(C=CC=C2)[C@@]1([H])O)NC(=O)C1=CC2=C(N1)SC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9)22-13)15(21)18-11-5-8-3-1-2-4-10(8)14(11)20/h1-4,6-7,11,14,19-20H,5H2,(H,18,21)/t11-,14-/m1/s1

> <INCHI_KEY>
LRHOLHTVXXSIMG-BXUZGUMPSA-N

> <FORMULA>
C16H13ClN2O2S

> <MOLECULAR_WEIGHT>
332.805

> <EXACT_MASS>
332.038626067

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0001121374621728854

> <JCHEM_AVERAGE_POLARIZABILITY>
33.878778695087696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.165905161

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.757495136059752

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.950935738819775

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5016188123678549

> <JCHEM_POLAR_SURFACE_AREA>
65.12

> <JCHEM_REFRACTIVITY>
84.547

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06986

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE

$$$$