12606920
  -OEChem-10051721243D

 36 38  0     0  0  0  0  0  0999 V2000
   -2.8920    4.0451    0.0643 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -2.5775   -0.4684 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -3.9283    0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -2.3972   -1.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917    2.3835   -0.7116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -1.8376    0.4824 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -0.1276    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    0.2653   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    0.6993    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    1.4650   -1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538    1.6526   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656   -0.5021   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505   -1.6326   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -1.2588    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -2.0090    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -0.4131    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778    0.1559   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120    0.3788    1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414    1.5376   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    1.7606    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905    2.3401    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    1.2766    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    0.0415    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.1143   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356    2.0286   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    2.3631    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    1.1030   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952    3.0816   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476   -0.2062   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207   -1.5591    2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311   -2.8791    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241   -2.2205    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -0.4478   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -0.0631    2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    1.9749   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    2.3734    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6 16  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08631

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(NS(=O)(=O)C2=CC=C3CCNCC3=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15ClN2O2S/c16-13-2-4-14(5-3-13)18-21(19,20)15-6-1-11-7-8-17-10-12(11)9-15/h1-6,9,17-18H,7-8,10H2

> <INCHI_KEY>
UVSIFVBCHJEYJP-UHFFFAOYSA-N

> <FORMULA>
C15H15ClN2O2S

> <MOLECULAR_WEIGHT>
322.81

> <EXACT_MASS>
322.054276131

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8064975749584018

> <JCHEM_AVERAGE_POLARIZABILITY>
31.655824249104658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.9252863072377109

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6937988158574315

> <JCHEM_PKA_STRONGEST_BASIC>
8.587949676440171

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
84.2526

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$