51361190
  -OEChem-04252411192D

 47 50  0     0  0  0  0  0  0999 V2000
    7.4915   -3.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128   -1.9462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128   -2.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8753    2.7095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0437   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2516   -0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6674    1.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2026    0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5084    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2347   -2.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4106    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7164    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8264    3.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1322    3.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3294   -1.8814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6634   -0.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9188    0.2526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0002    1.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2556    1.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4650   -3.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.2002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0180    2.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4160    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6348    3.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470    3.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6714    3.7935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7173    2.9179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51361190

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAACx9AAAHgAYAAAADAiBngQywPPqEACoAyVyVACCgCAnAiIauCG4ZNgIYPLAlbGUIQhghADIyccYiICOCAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[4-(dimethylamino)phenyl]-5-oxo-1,2-dihydropyrazol-4-yl]quinoline-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[4-(dimethylamino)phenyl]-5-oxo-1,2-dihydropyrazol-4-yl]-2-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[4-(dimethylamino)phenyl]-5-oxo-1,2-dihydropyrazol-4-yl]quinoline-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[4-(dimethylamino)phenyl]-5-oxo-1,2-dihydropyrazol-4-yl]quinoline-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[4-(dimethylamino)phenyl]-5-oxidanylidene-1,2-dihydropyrazol-4-yl]quinoline-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[4-(dimethylamino)phenyl]-5-keto-3-pyrazolin-4-yl]quinaldamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N5O2/c1-26(2)15-10-7-14(8-11-15)18-19(21(28)25-24-18)23-20(27)17-12-9-13-5-3-4-6-16(13)22-17/h3-12H,1-2H3,(H,23,27)(H2,24,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
MMYKVOYCWBHGLL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
373.15387487

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
373.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)C2=C(C(=O)NN2)NC(=O)C3=NC4=CC=CC=C4C=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)C2=C(C(=O)NN2)NC(=O)C3=NC4=CC=CC=C4C=C3

> <PUBCHEM_CACTVS_TPSA>
86.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.15387487

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  14  8
11  15  8
11  16  8
12  15  8
13  16  8
18  21  8
19  20  8
19  24  8
19  25  8
20  26  8
21  24  8
25  27  8
26  28  8
27  28  8
3  4  8
3  8  8
4  14  8
7  18  8
7  20  8
8  10  8
9  12  8
9  13  8

$$$$