3TH
  Mrv0541 02241213102D          

 24 27  0  0  0  0            999 V2000
   -3.9222    1.8791    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541    1.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951    1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -0.1385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145    0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215    0.6462    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201    0.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -0.2154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8491    0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925   -1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -1.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -1.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    0.3685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 24  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07066

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC2=C(NC1=O)C=CC=C2)NC(=O)C1=CC2=C(N1)SC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H12ClN3O2S/c17-13-7-9-6-12(20-16(9)23-13)15(22)19-11-5-8-3-1-2-4-10(8)18-14(11)21/h1-4,6-7,11,20H,5H2,(H,18,21)(H,19,22)/t11-/m1/s1

> <INCHI_KEY>
LJAHIGGEXIWVJG-LLVKDONJSA-N

> <FORMULA>
C16H12ClN3O2S

> <MOLECULAR_WEIGHT>
345.803

> <EXACT_MASS>
345.03387504

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00011592788893184429

> <JCHEM_AVERAGE_POLARIZABILITY>
35.09856393738285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-[(3R)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.136241409333333

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.025256011140334

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.939402149075557

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8438196254279573

> <JCHEM_POLAR_SURFACE_AREA>
73.99000000000001

> <JCHEM_REFRACTIVITY>
88.4089

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07066

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE

$$$$