5341736
  -OEChem-04232418462D

 32 34  0     0  0  0  0  0  0999 V2000
    6.1334   -0.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074   -2.9740    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2029   -1.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.0467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.9795    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1279    2.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5346   -1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7915   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    2.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2479    0.3759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411   -1.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563   -2.6894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 20  1  0  0  0  0
  7 22  3  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 22  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
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 21 32  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5341736

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB/AAAHgAUAAAADAyBnwAz1LbZ1EC5B6dydwCiiC2tMqApmSE2fNqM7rLEvZueOSjs0BPI6ae8gAAOCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-nitro-2-furyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-nitro-2-furanyl)-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-2-(6-methyl-1<I>H</I>-benzimidazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-nitro-2-furyl)acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10N4O3/c1-9-2-4-12-13(6-9)18-15(17-12)10(8-16)7-11-3-5-14(22-11)19(20)21/h2-7H,1H3,(H,17,18)/b10-7-

> <PUBCHEM_IUPAC_INCHIKEY>
KYFKUQZHXQMABC-YFHOEESVSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
294.07529019

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
294.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C(N2)C(=CC3=CC=C(O3)[N+](=O)[O-])C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C(N2)/C(=C\C3=CC=C(O3)[N+](=O)[O-])/C#N

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.07529019

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  18  8
1  20  8
11  12  8
12  14  8
13  14  8
18  19  8
19  21  8
20  21  8
4  10  8
4  8  8
5  10  8
5  9  8
8  11  8
8  9  8
9  13  8

$$$$