14475218
  -OEChem-02051917493D

 44 45  0     0  0  0  0  0  0999 V2000
    2.3370    1.5056   -1.2015 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    1.8139   -0.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    2.0450   -2.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -0.7381    0.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285   -1.6593    2.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0852   -2.2365    1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -2.4132   -0.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -0.1887   -1.1537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.4514   -0.8558 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616    2.8963    2.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -3.5173    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    2.0086    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    1.9327    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -1.1019   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462   -4.7754   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985   -3.7432    1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    0.7798   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    2.4872    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    2.3443    1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -0.0606    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    0.9516   -2.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    2.8138    2.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872   -0.7268   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695    0.2856   -2.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892   -0.5535   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -1.6013    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330   -3.2612    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -2.6009   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -0.5817   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976    1.6698   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -5.0735   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   -5.6107   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -4.6096   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -3.9831    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -4.5669    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -2.8460    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    2.5679    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    2.3330    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   -0.2073    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    1.6032   -2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    3.1523    3.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939    0.4207   -3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445   -1.0632   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332   -2.2517    2.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 26  1  0  0  0  0
  5 44  1  0  0  0  0
  6 26  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02230

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NC(=O)NS(=O)(=O)C1=CNC=CC1=NC1=CC=CC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N4O5S/c1-10(2)18-16(23)20-26(24,25)14-9-17-7-6-13(14)19-12-5-3-4-11(8-12)15(21)22/h3-10H,1-2H3,(H,17,19)(H,21,22)(H2,18,20,23)

> <INCHI_KEY>
PGPRBNDLCZQUST-UHFFFAOYSA-N

> <FORMULA>
C16H18N4O5S

> <MOLECULAR_WEIGHT>
378.4

> <EXACT_MASS>
378.09979087

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.12819459408203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[3-({[(propan-2-yl)carbamoyl]amino}sulfonyl)-1,4-dihydropyridin-4-ylidene]amino}benzoic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
1.1537569717385696

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.8281600397001

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.206737288669679

> <JCHEM_PKA_STRONGEST_BASIC>
3.5807073574001462

> <JCHEM_POLAR_SURFACE_AREA>
136.95999999999998

> <JCHEM_REFRACTIVITY>
98.06929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({3-[(isopropyl-C-hydroxycarbonimidoyl)aminosulfonyl]-1H-pyridin-4-ylidene}amino)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$