SBB
  Mrv0541 02231217032D          

 27 29  0  0  0  0            999 V2000
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   -2.8336    1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -0.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    0.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -0.6537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2914    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2461    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481    2.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4221   -3.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289   -2.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685   -3.4102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2914   -2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB03596

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC)(CNC(=O)C1=CC=C(C=C1)S(N)(=O)=O)C1=CC2=C(NC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O3S/c1-2-13(15-5-8-18-16(11-15)9-10-21-18)12-22-19(23)14-3-6-17(7-4-14)26(20,24)25/h3-11,13,21H,2,12H2,1H3,(H,22,23)(H2,20,24,25)/t13-/m1/s1

> <INCHI_KEY>
FSRPBGBMEKDSIJ-CYBMUJFWSA-N

> <FORMULA>
C19H21N3O3S

> <MOLECULAR_WEIGHT>
371.453

> <EXACT_MASS>
371.130362243

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011184641065791752

> <JCHEM_AVERAGE_POLARIZABILITY>
39.30838966826935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
2.5750307523333325

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.460951166129046

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.950901512725112

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0019009928369431

> <JCHEM_POLAR_SURFACE_AREA>
105.04999999999998

> <JCHEM_REFRACTIVITY>
101.71770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03596

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02851

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(1h-Indol-5-Yl)-Butyl]-4-Sulfamoyl-Benzamide

$$$$