3540
  -OEChem-10051721123D

 33 34  0     0  0  0  0  0  0999 V2000
    0.5924   -1.4790   -1.1634 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -2.6815   -0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -1.4757   -2.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -0.1717   -1.0946 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    1.1126    1.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113    2.1799   -0.5018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086   -1.0163    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    0.0510   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    0.1446    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342    0.3579    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190    0.7934   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -1.7653    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -0.4022    2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908    0.8202   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -1.4587    2.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3046    1.4254    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039    1.8571   -1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232    1.7083    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -0.7677    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513    0.8294    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    0.6137   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    1.7061   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176    0.1118   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366   -2.5927    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -0.1764    2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    0.6921   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917   -2.0419    3.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479    1.7146    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    0.2638    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227    2.4815   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6176    2.6416    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3670    1.0226    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266    1.9477    1.7466 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  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07997

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3

> <INCHI_KEY>
PJWUXKNZVMEPPH-UHFFFAOYSA-N

> <FORMULA>
C12H15N3O2S

> <MOLECULAR_WEIGHT>
265.331

> <EXACT_MASS>
265.088497429

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.987589837886889

> <JCHEM_AVERAGE_POLARIZABILITY>
27.339568751554502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-0.10264418835837558

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.072229383267693

> <JCHEM_PKA_STRONGEST_BASIC>
8.924526169848336

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
70.1303

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$