Mrv0541 02231217582D          

 28 31  0  0  0  0            999 V2000
    7.5008   -2.9229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8886   -0.2019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    2.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    1.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -0.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886   -1.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6732   -1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6732   -0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2544   -2.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0944   -1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9219   -3.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7618   -1.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6756   -2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04867

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CN1C(=CC2=CC=CC=C12)C(=O)NC1=NC(=CS1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)

> <INCHI_KEY>
ILNRQFBVVQUOLP-UHFFFAOYSA-N

> <FORMULA>
C20H14ClN3O3S

> <MOLECULAR_WEIGHT>
411.861

> <EXACT_MASS>
411.044439726

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9984477873756616

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74943627650593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl}-1H-indol-1-yl)acetic acid

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.765716261666666

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.990986011664004

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.194479417244992

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2212289053004866

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
107.78750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04867

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lintitript

> <SYNONYMS>
Lintitript

$$$$