11316914
  -OEChem-04192417132D

 50 53  0     1  0  0  0  0  0999 V2000
    3.1191   -1.8965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4644   -1.5448    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -4.8965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    1.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -0.8965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602   -0.3087    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3511    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191   -1.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3054   -0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702   -1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133   -1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    5.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    4.9420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    5.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    5.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    4.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    3.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    0.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    3.7408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    4.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    2.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    2.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576    0.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863    1.2590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    2.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2254    0.6579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584   -2.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -2.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662    0.1573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991   -2.5113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -3.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -3.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 43  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  2  0  0  0  0
 21 45  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11316914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAGAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAAABQAAAHgIYAAAADCrBmCQwwIJiAACoAyVyUACSBAAhBwAaqAE4ZogIIDLBk5HEIAhgiADIyAcciICOBABAAACAABAIAIAAAQAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(1-piperidyl)-3,4-dihydropyrazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(1-piperidinyl)-3,4-dihydropyrazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-<I>N</I>-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-piperidino-2-pyrazoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21Cl3N4O/c22-15-6-4-14(5-7-15)20-13-18(21(29)26-27-10-2-1-3-11-27)25-28(20)19-9-8-16(23)12-17(19)24/h4-9,12,20H,1-3,10-11,13H2,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
WMMMJGKFKKBRQR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
450.078094

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21Cl3N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
451.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)NC(=O)C2=NN(C(C2)C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)NC(=O)C2=NN(C(C2)C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
47.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.078094

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14  17  3
17  20  8
17  21  8
19  22  8
19  23  8
20  24  8
21  25  8
22  27  8
23  28  8
24  26  8
25  26  8
27  29  8
28  29  8

$$$$