4095242
  -OEChem-06191307392D

 37 39  0     0  0  0  0  0  0999 V2000
    2.0000   -6.1374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -1.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832   -0.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    6.1374    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7172    6.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -0.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -2.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602   -1.9503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    5.6374    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7634   -3.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    3.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    3.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -3.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -4.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -4.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -5.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862    2.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802    2.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -3.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867   -4.6888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1201    1.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862    4.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802    4.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -4.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345   -5.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802    1.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142   -0.0525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 26  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 21  1  0  0  0  0
  6 26  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 27  1  0  0  0  0
 14 20  2  0  0  0  0
 14 28  1  0  0  0  0
 15 22  1  0  0  0  0
 15 29  1  0  0  0  0
 16 23  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 24  2  3  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 22 25  2  0  0  0  0
 22 34  1  0  0  0  0
 23 25  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  1  0  0  0  0
 24 36  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
4095242

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIcAAAADAqBmiAx0ILQRECrAiVycwCSAAIsBwA/iCEgbtuIJrKBv5mIMQB03SMI6YeYyCCODAAAAAAAAAAYAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME>
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11ClN4O4/c18-13-6-4-12(5-7-13)16-20-21-17(26-16)19-15(23)10-3-11-1-8-14(9-2-11)22(24)25/h1-10H,(H,19,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
BHSGMVRGLBINSZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
370.046883

> <PUBCHEM_MOLECULAR_FORMULA>
C17H11ClN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
370.74664

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC(=O)NC2=NN=C(O2)C3=CC=C(C=C3)Cl)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C=CC(=O)NC2=NN=C(O2)C3=CC=C(C=C3)Cl)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.046883

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
11  13  8
11  14  8
13  19  8
14  20  8
15  22  8
16  23  8
17  19  8
17  20  8
18  24  1
2  12  8
2  21  8
22  25  8
23  25  8
7  12  8
7  8  8
8  21  8

$$$$