K88
  Mrv0541 02241213492D          

 26 29  0  0  0  0            999 V2000
   -3.9091    0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    0.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114    0.1616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634   -0.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    0.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -0.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005   -0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -1.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -1.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -1.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -1.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414    0.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559    0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424   -0.5543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08039

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)S(=O)(=O)C1=CC=C2NC(=O)\C(=C/C3=CC4=C(CCCC4)N3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)/b16-10-

> <INCHI_KEY>
LOGJQOUIVKBFGH-YBEGLDIGSA-N

> <FORMULA>
C19H21N3O3S

> <MOLECULAR_WEIGHT>
371.453

> <EXACT_MASS>
371.130362243

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0001911144770079161

> <JCHEM_AVERAGE_POLARIZABILITY>
40.734401105708386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-N,N-dimethyl-2-oxo-3-[(4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-2,3-dihydro-1H-indole-5-sulfonamide

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.5348461440000003

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.80822778173725

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.718621585781015

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1096134549704644

> <JCHEM_POLAR_SURFACE_AREA>
82.27000000000001

> <JCHEM_REFRACTIVITY>
103.83260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08039

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE

$$$$