127041847
  -OEChem-06282408372D

 49 53  0     0  0  0  0  0  0999 V2000
    7.3235   -1.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667    1.8601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0186    1.3330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0135    1.2323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2506    1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9197    0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9634    0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6107   -0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9937    2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325   -0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629    1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9351    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2956   -0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6380    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3161   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877   -0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537    1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824   -1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6154    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734   -0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697   -2.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3611   -0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2252    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4086    1.6941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4544    2.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5788    2.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6491    2.5928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9137    3.0704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    2.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656    2.4801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1198    1.5667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0972   -1.5806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856   -1.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695    2.0988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287   -1.8234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3660   -1.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600   -0.7038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0808   -2.2862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4759   -3.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2586   -2.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2986   -0.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7065    1.8687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7925    0.0049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 48  1  0  0  0  0
  4 28  2  0  0  0  0
  5 29  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  2  0  0  0  0
 20 39  1  0  0  0  0
 21 25  2  0  0  0  0
 21 40  1  0  0  0  0
 22 26  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 29  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
127041847

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
711

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWLAAAAwYMAAAAAAAFjB/AAAHgAYAAAADgzBngQ+wPLrkAC6B7R3RACyhCAlgiAYuSEwZNgIoPrA1dGEpYhgmADIyc8cicCfwAACQAASAACQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-ethyl-6,6-dimethyl-11-oxo-8-(1H-pyrazol-5-yl)-5H-benzo[b]carbazole-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
9-ethyl-6,6-dimethyl-11-oxo-8-(1H-pyrazol-5-yl)-5H-benzo[b]carbazole-3-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-ethyl-6,6-dimethyl-11-oxo-8-(1<I>H</I>-pyrazol-5-yl)-5<I>H</I>-benzo[b]carbazole-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
9-ethyl-6,6-dimethyl-11-oxo-8-(1H-pyrazol-5-yl)-5H-benzo[b]carbazole-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-ethyl-6,6-dimethyl-11-oxidanylidene-8-(1H-pyrazol-5-yl)-5H-benzo[b]carbazole-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-ethyl-11-keto-6,6-dimethyl-8-(1H-pyrazol-5-yl)-5H-benzo[b]carbazole-3-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20N4O/c1-4-14-10-17-18(11-16(14)19-7-8-26-28-19)24(2,3)23-21(22(17)29)15-6-5-13(12-25)9-20(15)27-23/h5-11,27H,4H2,1-3H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
JINIKYUAUCGQAS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
380.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
380.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC2=C(C=C1C3=CC=NN3)C(C4=C(C2=O)C5=C(N4)C=C(C=C5)C#N)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC2=C(C=C1C3=CC=NN3)C(C4=C(C2=O)C5=C(N4)C=C(C=C5)C#N)(C)C

> <PUBCHEM_CACTVS_TPSA>
85.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.16371127

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  17  8
14  15  8
14  20  8
15  21  8
16  18  8
17  19  8
18  19  8
2  15  8
2  7  8
20  24  8
21  25  8
23  27  8
24  25  8
27  28  8
3  23  8
3  4  8
4  28  8
7  9  8
8  10  8
8  16  8
9  14  8

$$$$
