216468
  -OEChem-10051720493D

 36 38  0     0  0  0  0  0  0999 V2000
    2.2478    4.3779   -0.1976 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -2.9898   -0.2773 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466    1.1154    0.3412 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -3.8941   -1.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690   -3.5191    1.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0713    0.7897   -0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3990    1.2060    1.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -1.9754   -0.8140 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    0.8973   -1.7607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    2.5679   -0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781    0.4787   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771   -0.8140   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    1.6252    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605   -1.8327   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   -0.9365    1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589    2.7447   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    1.4768    1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -0.0253    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -1.1947    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -1.5908   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    2.2650   -1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315    0.1900    1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -0.2831    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -0.6792   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353   -1.8593   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    0.2832   -2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -1.9180    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967   -1.3815    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -2.0816   -2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836    2.3435    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    2.7714   -2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486    0.0695    2.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    0.2194    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -0.4872   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437    2.9796   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    3.2617    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 26  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 17 30  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 19 28  1  0  0  0  0
 20 24  2  0  0  0  0
 20 29  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06370

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC2=C1NC=C2Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H12ClN3O4S2/c15-12-8-17-14-11(12)2-1-3-13(14)18-24(21,22)10-6-4-9(5-7-10)23(16,19)20/h1-8,17-18H,(H2,16,19,20)

> <INCHI_KEY>
SETFNECMODOHTO-UHFFFAOYSA-N

> <FORMULA>
C14H12ClN3O4S2

> <MOLECULAR_WEIGHT>
385.846

> <EXACT_MASS>
384.995774974

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5841983675194221

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83958745415768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N1-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.769748539

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.987223273890526

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.854167517780267

> <JCHEM_POLAR_SURFACE_AREA>
122.11999999999999

> <JCHEM_REFRACTIVITY>
90.93940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$