22873800
  -OEChem-03152021333D

 50 53  0     1  0  0  0  0  0999 V2000
   -3.6563    0.6427    1.1438 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    1.8950    1.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -0.0280    2.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -2.9113    1.2689 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    2.3616   -1.2850 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.7799    0.4066 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6742   -1.9883   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553   -0.4412    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.5007   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -4.0580    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    0.7222    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525    1.3720    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    2.3966   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777    1.3533   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    1.1862    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    2.0304    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    1.8397    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    3.2481   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    0.8782    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    3.0448   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389   -0.4863    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -1.8610    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3612   -0.0026   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087   -2.7518   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572   -0.8935   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9309   -2.2681   -1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -1.8725    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877   -1.5935   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521   -1.5203   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -0.3794    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056   -0.3566    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912   -3.8436   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665   -3.8169   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -4.5251    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610   -4.8130    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739   -3.0711    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6190    1.1779   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    0.3940    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    2.9901   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347    1.4851    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    2.8137    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627    4.0376   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -0.1054    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    1.2604   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    3.6949   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -2.2588    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682    1.0635   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092   -3.8222   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6960   -0.5171   -2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4721   -2.9618   -2.1625 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 19  1  0  0  0  0
  1 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 36  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
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 16 20  1  0  0  0  0
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 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00088

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=S(=O)(CCC1=CC2=C(NC=C2C[C@H]2CCCN2)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O2S/c24-26(25,19-6-2-1-3-7-19)12-10-16-8-9-21-20(13-16)17(15-23-21)14-18-5-4-11-22-18/h1-3,6-9,13,15,18,22-23H,4-5,10-12,14H2/t18-/m1/s1

> <INCHI_KEY>
HHTDENYTSCXDFO-GOSISDBHSA-N

> <FORMULA>
C21H24N2O2S

> <MOLECULAR_WEIGHT>
368.492

> <EXACT_MASS>
368.155848712

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999999946093

> <JCHEM_AVERAGE_POLARIZABILITY>
40.88738594659077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-(benzenesulfonyl)ethyl]-3-{[(2R)-pyrrolidin-2-yl]methyl}-1H-indole

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.390214462666666

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.267196640251132

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.561273001311864

> <JCHEM_PKA_STRONGEST_BASIC>
11.268357808476061

> <JCHEM_POLAR_SURFACE_AREA>
61.96

> <JCHEM_REFRACTIVITY>
105.6469

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-desmethyl eletriptan

> <JCHEM_VEBER_RULE>
0

$$$$