3006531
  -OEChem-09272320502D

 42 43  0     0  0  0  0  0  0999 V2000
    4.2690   -1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 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
> <PUBCHEM_COMPOUND_CID>
3006531

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gABgAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAQQAAAADAiBUAAwwYBAAAiQBiRCQACiAABgChAIiBwAZIgIoCKgkZGAIABgkAAIyA8QAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z,3Z)-2,3-bis[amino-(2-aminophenyl)sulfanyl-methylene]butanedinitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z,3Z)-2,3-bis[amino-[(2-aminophenyl)thio]methylidene]butanedinitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>,3<I>Z</I>)-2,3-bis[amino-(2-aminophenyl)sulfanylmethylidene]butanedinitrile

> <PUBCHEM_IUPAC_NAME>
(2Z,3Z)-2,3-bis[amino-(2-aminophenyl)sulfanylmethylidene]butanedinitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z,3Z)-2,3-bis[(2-aminophenyl)sulfanyl-azanyl-methylidene]butanedinitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z,3Z)-2,3-bis[amino-[(2-aminophenyl)thio]methylene]succinonitrile

> <PUBCHEM_IUPAC_INCHI>
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+

> <PUBCHEM_IUPAC_INCHIKEY>
DVEXZJFMOKTQEZ-JYFOCSDGSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
380.08778688

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
380.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)N)SC(=C(C#N)C(=C(N)SC2=CC=CC=C2N)C#N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)N)S/C(=C(/C(=C(/SC2=CC=CC=C2N)\N)/C#N)\C#N)/N

> <PUBCHEM_CACTVS_TPSA>
202

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.08778688

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  14  8
11  15  8
12  16  8
13  21  8
14  22  8
15  23  8
16  24  8
21  23  8
22  24  8
9  11  8
9  13  8

$$$$