5312137
  -OEChem-10051721133D

 47 50  0     0  0  0  0  0  0999 V2000
   -4.8924    0.8996    0.7956 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -2.2134   -0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0586    0.1022    1.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759    1.8581    1.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    0.8957   -0.6584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -2.6683   -0.6001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    1.7267   -0.6876 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590    0.8187   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    0.3081    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    1.1929   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.1070    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609    1.2989   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247    0.1442    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    0.4438    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    0.0736    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796    0.4433    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -0.5926    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -0.6658    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -1.9465   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967   -0.1943    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    0.2267    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -1.9068   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -2.3824   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -1.4863   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134    2.5055   -1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0268    1.0115   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4028    0.4214   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205    2.1435   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167    0.9046    2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663   -0.8471    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5367    1.3146   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    2.2502   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0316    0.2365    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9940   -0.8053   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    1.2290   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -0.3201    2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083    1.3612    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    1.2211    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -3.6198   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300   -3.3769   -0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392   -1.8077   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490    3.0430   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    3.2559   -1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401    1.8531   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4368    0.2260   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637    1.7174   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9217    0.5760   -1.2566 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
  1 20  1  0  0  0  0
  2 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 35  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  6 39  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
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 11 29  1  0  0  0  0
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 12 32  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 36  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
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 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
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 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08039

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$