14611919
  -OEChem-10051721253D

 37 39  0     0  0  0  0  0  0999 V2000
    4.4942    0.4964    0.0859 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.8108    0.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250   -0.3541    0.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798   -0.4360   -0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -2.2791    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534   -2.7122   -0.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974    0.6691   -1.5864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146   -2.9568   -0.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -0.4270    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062   -0.0634    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -1.8224    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457   -1.2235   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    0.2994    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915   -0.3956    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    1.2467    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316   -2.5306    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161   -1.7889    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -1.3913   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    1.8873   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    1.8761    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    3.1588   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    3.1475    1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    3.7889    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -3.2566   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    1.3852    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -3.6152    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589   -2.3305    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    1.4101   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    1.3900    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512    3.6582   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    3.6381    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    4.7789    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -3.5258   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901    1.6049   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    0.1244   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127   -3.5332   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0064   -3.5429    0.7771 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 14  1  0  0  0  0
  4 18  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 22  2  0  0  0  0
 20 29  1  0  0  0  0
 21 23  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08659

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NNC(=O)C1=C(C2=C(N1)C=CC(=C2)S(N)(=O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O3S/c16-19-15(20)14-13(9-4-2-1-3-5-9)11-8-10(23(17,21)22)6-7-12(11)18-14/h1-8,18H,16H2,(H,19,20)(H2,17,21,22)

> <INCHI_KEY>
PPDLAUCFAOODER-UHFFFAOYSA-N

> <FORMULA>
C15H14N4O3S

> <MOLECULAR_WEIGHT>
330.362

> <EXACT_MASS>
330.078661024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0007088246338920516

> <JCHEM_AVERAGE_POLARIZABILITY>
33.21060227454582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hydrazinecarbonyl)-3-phenyl-1H-indole-5-sulfonamide

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.7994296656666666

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.761937992747404

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.10608140441839

> <JCHEM_PKA_STRONGEST_BASIC>
2.869372938120273

> <JCHEM_POLAR_SURFACE_AREA>
131.07

> <JCHEM_REFRACTIVITY>
87.8786

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$