3542
  -OEChem-10051721123D

 37 39  0     1  0  0  0  0  0999 V2000
    0.5953   -0.9602   -0.2193 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -1.7722    0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -1.5211   -1.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548   -0.1076    0.0260 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.6999    0.8172    0.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547   -0.7758    0.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924   -0.3988   -0.9057 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4720    0.0941    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    0.6867   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    1.1551    1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495   -1.8073   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    0.2396   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -0.1313   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    1.5410   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    0.8751   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310    2.5323   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -1.4492    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684    2.2041   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    0.4909    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829   -1.7124    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218   -0.3149   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -0.8518    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    0.4382    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334    0.4509   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755    1.6514   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    2.1350    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142    1.2401    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    1.5544    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -2.0034   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523   -1.9529    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825   -2.5717   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    1.8306   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529    3.5612   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712   -2.3000    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190    2.9901   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687    1.2164    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252   -2.7233    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07996

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1CNCCN1S(=O)(=O)C1=C2C=CN=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3

> <INCHI_KEY>
BDVFVCGFMNCYPV-UHFFFAOYSA-N

> <FORMULA>
C14H17N3O2S

> <MOLECULAR_WEIGHT>
291.37

> <EXACT_MASS>
291.104147973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.849682832801697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-methylpiperazin-1-yl)sulfonyl]isoquinoline

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.6790797129999995

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.32839217370959

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
77.47680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-methylpiperazin-1-ylsulfonyl)isoquinoline

> <JCHEM_VEBER_RULE>
0

$$$$