F83
  Mrv0541 02241213372D          

 24 26  0  0  0  0            999 V2000
   -2.7771   -1.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -0.4043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0626    0.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097    0.8332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222    0.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    1.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    1.2457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821   -0.4043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683   -0.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  9 10  1  0  0  0  0
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 17 22  1  0  0  0  0
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 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07747

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)CC2=CC=C(C=C2CN1)S(=O)(=O)NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/t15-/m1/s1

> <INCHI_KEY>
YTBGBMPLINFTBQ-OAHLLOKOSA-N

> <FORMULA>
C16H17ClN2O3S

> <MOLECULAR_WEIGHT>
352.836

> <EXACT_MASS>
352.064840817

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8416425307849685

> <JCHEM_AVERAGE_POLARIZABILITY>
34.6797688080136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.5290113440802096

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.108653186978803

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.547297783159263

> <JCHEM_PKA_STRONGEST_BASIC>
8.239263627556774

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
90.2151

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07747

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE

$$$$