446277
  -OEChem-10311711503D

 47 49  0     1  0  0  0  0  0999 V2000
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   -0.7357   -2.3285   -1.8847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314    2.5778    1.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5116    1.5884   -0.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862   -0.2631    0.8330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653   -2.3032    0.3636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6509    0.3806    1.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -2.2500   -0.0086 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4718   -1.1739    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -3.0888    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    0.9115    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333   -3.1438   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831    1.4683    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -0.4812    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265    0.5786    0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    1.5251   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870    2.6977   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634   -1.9826   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    2.7437   -1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    3.3227   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -1.1407   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519   -1.2377   -1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233   -0.2888    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644    0.4223    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697   -0.4473   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    0.5015    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -1.7368   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -0.5562    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -1.6427    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -3.6518    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -3.8172   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487   -3.9537   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7963   -3.5984    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977   -2.5854   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168   -1.3593    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6834    0.7000    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406   -2.0341    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    1.0813   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9695    3.1602   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    3.2459   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    4.2708   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738   -1.9147   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -0.1733    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363   -0.5307   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    1.1727    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7072    0.6358    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5117   -0.0405    1.0839 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
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  5  9  1  0  0  0  0
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 26 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03950

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])S(=O)(=O)C1=CC=C(C=C1)C(=O)N([H])C[C@H](C)CN1C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/t14-/m0/s1

> <INCHI_KEY>
ZFWHOUCRVSOZJE-AWEZNQCLSA-N

> <FORMULA>
C19H21N3O3S

> <MOLECULAR_WEIGHT>
371.453

> <EXACT_MASS>
371.130362243

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.472524592089094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-3-(1H-indol-1-yl)-2-methylpropyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.317035175333333

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.46972880386592

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.950985580016333

> <JCHEM_PKA_STRONGEST_BASIC>
-0.909287253516255

> <JCHEM_POLAR_SURFACE_AREA>
94.19

> <JCHEM_REFRACTIVITY>
101.54499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-3-(indol-1-yl)-2-methylpropyl]-4-sulfamoylbenzamide

> <JCHEM_VEBER_RULE>
0

$$$$