1808117
  -OEChem-05261304552D

 30 30  0     0  0  0  0  0  0999 V2000
    6.0010    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    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
    5.1350   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7500    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
    5.1350    0.7500    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
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    3.7500    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 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1808117

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
343

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAjhkAYyyILABACYBiTWSACiAAAhAgAIiIEIdMgI5CLAsZGWIAhgkABI6McQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (E)-3-(2-aminoanilino)-2-cyano-prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(2-aminoanilino)-2-cyano-2-propenoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl (E)-3-(2-aminoanilino)-2-cyanoprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (E)-3-[(2-aminophenyl)amino]-2-cyano-prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(2-aminoanilino)-2-cyano-acrylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13N3O2/c1-2-17-12(16)9(7-13)8-15-11-6-4-3-5-10(11)14/h3-6,8,15H,2,14H2,1H3/b9-8+

> <PUBCHEM_IUPAC_INCHIKEY>
LSJXPESTPINVSW-CMDGGOBGSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
231.100777

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
231.25052

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C(=CNC1=CC=CC=C1N)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)/C(=C/NC1=CC=CC=C1N)/C#N

> <PUBCHEM_CACTVS_TPSA>
88.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
231.100777

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  11  8
6  7  8
6  8  8
7  9  8
8  10  8
9  11  8

$$$$