121581887
  -OEChem-06192423252D

 37 39  0     0  0  0  0  0  0999 V2000
    5.4079    3.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -1.0169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -0.2079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    1.7601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -1.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899   -1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208   -2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680   -2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298   -3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4079   -3.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552    2.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3642    3.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    1.1637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    0.9060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -1.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.6226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683    2.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759    1.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    1.2993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -2.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829   -1.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835   -3.2559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995   -4.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701    2.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9707    3.9990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494    4.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121581887

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
365

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAeIAAAAwAAAAAAAWAAABwAAAHgAYAAAADAjBngQwwJLIAACqAyVyVACSBCAhAgAYmKA4ZNgIYGLA0dGUpAhgngDIyIcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1-phenyl-5,6-dihydro-4<I>H</I>-cyclopenta[c]pyrazol-3-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17N3O/c1-2-16(20)17-11-14-13-9-6-10-15(13)19(18-14)12-7-4-3-5-8-12/h2-5,7-8H,1,6,9-11H2,(H,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
CFDUJLZGOWYHBJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
267.137162174

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
267.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCC1=NN(C2=C1CCC2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCC1=NN(C2=C1CCC2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.137162174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8
2  3  8
2  6  8
3  10  8
5  10  8
5  6  8

$$$$
