41781
  -OEChem-10051719103D

 44 45  0     0  0  0  0  0  0999 V2000
    1.4943   -1.6191    1.4458 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815   -2.2857    1.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048   -1.8065    2.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -0.0402   -0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    2.0129    0.3265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985   -0.8808    0.7474 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    0.0541    1.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -3.2649   -2.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.8250   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -2.0819    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -1.6807   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227    0.0766    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986    4.1748    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824    3.0026   -1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    0.6335    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -2.8609   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -2.0763   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303    0.8366   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456    1.7849   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344    0.2688    1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827   -2.8608   -2.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552    1.9750    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497    1.2170    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584    2.5959   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669    2.3060   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    2.4707    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314   -1.0604    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    0.6929    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183    4.7901   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    4.7292    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    4.0404    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    2.0343   -2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750    3.6063   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    3.4972   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -3.2048   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092   -1.8150   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    0.7194   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -0.3159    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547   -3.2007   -3.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2495    2.7118    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577    1.3651    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073    3.4735   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    2.0069   -2.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870    2.9355   -2.0811 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  7  1  0  0  0  0
  1 10  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  2  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  2  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00214

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)

> <INCHI_KEY>
NGBFQHCMQULJNZ-UHFFFAOYSA-N

> <FORMULA>
C16H20N4O3S

> <MOLECULAR_WEIGHT>
348.42

> <EXACT_MASS>
348.125611216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.922866646442953

> <JCHEM_AVERAGE_POLARIZABILITY>
36.15174432621102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-({4-[(3-methylphenyl)amino]pyridin-3-yl}sulfonyl)-3-(propan-2-yl)urea

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.8639035948569933

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.738516496384207

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.922537313388586

> <JCHEM_PKA_STRONGEST_BASIC>
4.19782418417848

> <JCHEM_POLAR_SURFACE_AREA>
100.19

> <JCHEM_REFRACTIVITY>
91.8931

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$