5496599
  -OEChem-10051720183D

 47 49  0     1  0  0  0  0  0999 V2000
    5.6156    1.2106   -0.0144 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252   -3.1432   -0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    0.6352   -0.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233    2.6061   -0.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   -1.7989    0.7679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    3.4767    0.4945 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    0.9525    1.5849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -1.9949   -0.0993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9677   -0.5521    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941   -2.9279    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746   -2.5267    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    0.3705   -0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -0.1395    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238    1.7306   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976   -2.5507   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    2.1153    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    1.2042    1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103    2.9079   -1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -2.1741   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661    3.9647   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -1.3344   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034   -1.9025   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956   -0.0136    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    0.2242   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540   -1.1144   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    0.7745    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505   -2.1170   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846   -3.9598   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043   -2.9217    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -2.4479    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -3.5861    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113    0.0531   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877   -0.8550    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -1.5728   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188   -2.5287   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8058   -3.2878   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -1.0258    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150    1.5245    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358    2.9757   -2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    4.0344    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    5.0191   -0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -2.9444   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    0.4616    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020   -1.5657   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    1.8149    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057    0.3858    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    1.7319    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2 19  2  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  6 40  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
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 13 17  2  0  0  0  0
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 14 18  1  0  0  0  0
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 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
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 19 21  1  0  0  0  0
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 24 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03596

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC)(CNC(=O)C1=CC=C(C=C1)S(N)(=O)=O)C1=CC2=C(NC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O3S/c1-2-13(15-5-8-18-16(11-15)9-10-21-18)12-22-19(23)14-3-6-17(7-4-14)26(20,24)25/h3-11,13,21H,2,12H2,1H3,(H,22,23)(H2,20,24,25)/t13-/m1/s1

> <INCHI_KEY>
FSRPBGBMEKDSIJ-CYBMUJFWSA-N

> <FORMULA>
C19H21N3O3S

> <MOLECULAR_WEIGHT>
371.453

> <EXACT_MASS>
371.130362243

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011184641065791752

> <JCHEM_AVERAGE_POLARIZABILITY>
39.30838966826935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
2.5750307523333325

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.460951166129046

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.950901512725112

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0019009928369431

> <JCHEM_POLAR_SURFACE_AREA>
105.04999999999998

> <JCHEM_REFRACTIVITY>
101.71770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$