3006531
  -OEChem-10112215143D

 42 43  0     0  0  0  0  0  0999 V2000
   -3.0447   -0.9608   -1.1561 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475   -0.8888    1.2482 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875    1.5329   -2.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650    1.7171    2.1429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    0.3573   -1.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.3797    1.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -4.0633    0.3205 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -4.1058   -0.2502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464    0.4140   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.4448    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3335    1.4843   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    1.5714    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144    0.4041    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    0.3368   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855    2.5380    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165    2.5881   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018   -0.8233   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -0.7951    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -1.8723   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -1.8810    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665    1.4576    1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    1.3534   -2.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521    2.5245    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    2.4790   -1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -3.0832    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -3.1092   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -0.4182    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -0.5331   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210    3.3763   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058    3.4712    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866    1.4464    3.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769    1.2676   -3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9043    3.3446    2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880    3.2701   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864    2.3167   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    0.7802   -2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    2.5413    2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.9920    2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    0.4234   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    1.0902   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582    1.1301    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.4244    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 12  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 18  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 25  3  0  0  0  0
  8 26  3  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 21  1  0  0  0  0
 13 27  1  0  0  0  0
 14 22  1  0  0  0  0
 14 28  1  0  0  0  0
 15 23  1  0  0  0  0
 15 29  1  0  0  0  0
 16 24  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17060

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N\C(SC1=CC=CC=C1N)=C(\C#N)/C(/C#N)=C(\N)SC1=C(N)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+

> <INCHI_KEY>
DVEXZJFMOKTQEZ-JYFOCSDGSA-N

> <FORMULA>
C18H16N6S2

> <MOLECULAR_WEIGHT>
380.49

> <EXACT_MASS>
380.087786887

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0002099408973563853

> <JCHEM_AVERAGE_POLARIZABILITY>
38.631313944000354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,3Z)-bis({amino[(2-aminophenyl)sulfanyl]methylidene})butanedinitrile

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.9533018919999998

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.233481768035909

> <JCHEM_POLAR_SURFACE_AREA>
151.66

> <JCHEM_REFRACTIVITY>
130.886

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$