192711
  -OEChem-10051720483D

 40 41  0     0  0  0  0  0  0999 V2000
   -1.8664    2.7509   -1.9338 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6988   -3.3317    0.0186 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248   -2.0707    1.2872 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432    1.6965    0.7166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    0.7443   -0.2871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794    2.1313    1.6438 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    0.7072    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -0.6355    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    1.4990    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    1.0988   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    2.8679    1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1276   -1.6044   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865    0.5626   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058    0.1297   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696   -1.2219   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -0.5030    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136    1.4217   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182   -0.7094    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930    1.2153   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453    0.1498   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204   -3.4034   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133   -3.4949    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -0.9497    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    2.1368   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    3.5318    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625    3.4959    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    2.5730    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6708    0.4273   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879   -1.9626   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -1.1628    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5511    1.8758   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5226    0.0047   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    2.5251    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911    2.0746    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -3.0056   -2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002   -2.8346   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -4.4447   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -3.4851   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342   -4.4161    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386   -3.4860    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05824

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CSC1=CC(\N=C(/N)N(C)C2=CC(SC)=CC=C2)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)

> <INCHI_KEY>
JHVHEDNLONERHY-UHFFFAOYSA-N

> <FORMULA>
C16H18ClN3S2

> <MOLECULAR_WEIGHT>
351.917

> <EXACT_MASS>
351.063066678

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9699893919418353

> <JCHEM_AVERAGE_POLARIZABILITY>
37.494674032965165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N''-[2-chloro-5-(methylsulfanyl)phenyl]-N-methyl-N-[3-(methylsulfanyl)phenyl]guanidine

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.794414239333333

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.79089813389266

> <JCHEM_PKA_STRONGEST_BASIC>
8.509492190554589

> <JCHEM_POLAR_SURFACE_AREA>
41.62

> <JCHEM_REFRACTIVITY>
103.02279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$