918
  Mrv0541 02271201072D          

 22 24  0  0  0  0            999 V2000
    3.6703   -0.5207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828   -1.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    0.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.9332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -1.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6288    1.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5652    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903   -0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    1.6394    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  4  1  0  0  0  0
  1 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00347

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N3O2S/c1-17-7-6-14-11-18-16-5-4-13(10-15(14)16)12-22(20,21)19-8-2-3-9-19/h4-5,10-11,17-18H,2-3,6-9,12H2,1H3

> <INCHI_KEY>
IREINZNGILEJRP-UHFFFAOYSA-N

> <FORMULA>
C16H23N3O2S

> <MOLECULAR_WEIGHT>
321.438

> <EXACT_MASS>
321.151097685

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9995096033836938

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20237165245987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl(2-{5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-3-yl}ethyl)amine

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.1403344446666666

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.1388618502486

> <JCHEM_PKA_STRONGEST_BASIC>
10.309239506353327

> <JCHEM_POLAR_SURFACE_AREA>
65.2

> <JCHEM_REFRACTIVITY>
89.22720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00347

> <NAME>
N-desmethylalmotriptan

> <UNII>
9LX8M2H6V5

$$$$