787437
  -OEChem-04242420482D

 36 38  0     1  0  0  0  0  0999 V2000
    3.4030   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.0208    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -1.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -1.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5389    0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4030   -0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459   -0.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    0.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244   -2.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226   -2.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226    1.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244    1.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988   -1.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1958   -2.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352    0.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5288   -2.1508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5412    1.0892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9348   -1.3462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    0.2738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 18  3  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
787437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AABgAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHAQQAAAADADBWAQwAINAAAiUBiBCQACiAABgABAIiAAIBIgIoCKgkRGEIAhggACIiA8QgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-amino-7-benzyl-1-thioxo-6,8-dihydro-5H-thiopyrano[3,4-c]pyridine-4-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-amino-7-(phenylmethyl)-1-sulfanylidene-6,8-dihydro-5H-thiopyrano[3,4-c]pyridine-4-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-amino-7-benzyl-1-sulfanylidene-6,8-dihydro-5<I>H</I>-thiopyrano[3,4-c]pyridine-4-carbonitrile

> <PUBCHEM_IUPAC_NAME>
3-amino-7-benzyl-1-sulfanylidene-6,8-dihydro-5H-thiopyrano[3,4-c]pyridine-4-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanyl-7-(phenylmethyl)-1-sulfanylidene-6,8-dihydro-5H-thiopyrano[3,4-c]pyridine-4-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-7-benzyl-1-thioxo-6,8-dihydro-5H-thiopyrano[3,4-c]pyridine-4-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15N3S2/c17-8-13-12-6-7-19(9-11-4-2-1-3-5-11)10-14(12)16(20)21-15(13)18/h1-5H,6-7,9-10,18H2

> <PUBCHEM_IUPAC_INCHIKEY>
LROMJUZVIXUUQW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
313.07073984

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15N3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
313.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC2=C1C(=C(SC2=S)N)C#N)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC2=C1C(=C(SC2=S)N)C#N)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.07073984

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  14  8
1  15  8
10  14  8
12  15  8
13  16  8
13  17  8
16  19  8
17  20  8
19  21  8
20  21  8
9  10  8
9  12  8

$$$$