72462
  -OEChem-10051722553D

 33 35  0     0  0  0  0  0  0999 V2000
   -4.5885   -1.2179   -1.7879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    1.9912    0.3236 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    2.6202   -0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071    2.2626    1.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    2.2755   -0.8178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    1.2117    0.5099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    0.3795   -1.7669 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -3.8817   -0.1687 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.2431    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758    1.5111   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -0.2392   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   -0.6051    0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    0.4913    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383    0.0699   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -1.6169   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -1.9828    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -2.4887   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450    1.1008   -1.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    0.1524    1.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067   -0.6749   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -0.5933    1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2049   -1.0088    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    2.5609   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037    0.4225   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -0.2394    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317   -1.9990   -1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -2.6515    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.3301   -2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    0.4714    2.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -0.8468    2.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167   -1.5903    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -4.5143    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -4.2492   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 18  2  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12921

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=CC=CC(Cl)=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19)

> <INCHI_KEY>
CTSNHMQGVWXIEG-UHFFFAOYSA-N

> <FORMULA>
C14H11ClN4O2S

> <MOLECULAR_WEIGHT>
334.78

> <EXACT_MASS>
334.0291245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
31.753407468039743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(5-chloroquinoxalin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.1563199063333336

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.638166209451431

> <JCHEM_PKA_STRONGEST_BASIC>
2.1245818763939117

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
84.10130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-(5-chloroquinoxalin-2-yl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$