Mrv0541 06191310302D          

 26 29  0  0  1  0            999 V2000
    6.4172   -3.8226    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047   -4.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8297   -3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4460   -3.5824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7704   -5.3115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8339   -3.0292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1708   -2.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9911   -2.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1612   -3.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0267   -3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7704   -3.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9896   -4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2517   -4.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9896   -5.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2753   -3.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608   -4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2753   -5.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462   -3.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608   -5.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1318   -4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028   -3.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882   -3.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028   -2.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -3.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882   -2.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -2.5849    0.0000 C   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 20  1  0  0  0  0
  1 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021997

> <DATABASE_NAME>
chemdb

> <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_AVERAGE_POLARIZABILITY>
40.887385946590754

> <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-ylmethyl]-1H-indole

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.390214462666666

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.112795142719403

> <JCHEM_PKA_STRONGEST_BASIC>
11.090581832053353

> <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>
5-[2-(benzenesulfonyl)ethyl]-3-[(2R)-pyrrolidin-2-ylmethyl]-1H-indole

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Desmethyleletriptan

$$$$