6878030
  -OEChem-05102419062D

 55 58  0     0  0  0  0  0  0999 V2000
    4.6261    2.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.2148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -3.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -3.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    5.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    5.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -4.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    5.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -3.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411   -4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -5.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234   -5.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    2.8678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    2.8678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    1.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    0.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    0.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    1.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140    4.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155    3.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -0.4048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    5.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    3.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    6.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611    3.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -2.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -1.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -1.4039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611    5.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.4039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946   -3.3917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245   -5.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -4.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767   -6.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879   -6.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 39  1  0  0  0  0
 14 18  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  2  0  0  0  0
 15 41  1  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 22  2  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6878030

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
489

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHAAIAAAADAjBHgQywJMIAACiAzRjRACSBCAhAgAYmCA4ZJgIYGLA0dGUpAhgiADIyAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methanimine

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-(3,5-dimethyl-1-phenyl-4-pyrazolyl)-N-[4-(phenylmethyl)-1-piperazinyl]methanimine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanimine

> <PUBCHEM_IUPAC_NAME>
(E)-N-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanimine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-1-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-N-[4-(phenylmethyl)piperazin-1-yl]methanimine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-(4-benzylpiperazino)-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methylene]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N5/c1-19-23(20(2)28(25-19)22-11-7-4-8-12-22)17-24-27-15-13-26(14-16-27)18-21-9-5-3-6-10-21/h3-12,17H,13-16,18H2,1-2H3/b24-17+

> <PUBCHEM_IUPAC_INCHIKEY>
FOORCIAZMIWALX-JJIBRWJFSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
373.22664588

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N5

> <PUBCHEM_MOLECULAR_WEIGHT>
373.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NN1C2=CC=CC=C2)C)C=NN3CCN(CC3)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NN1C2=CC=CC=C2)C)/C=N/N3CCN(CC3)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.22664588

> <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>
1

> <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>
11  14  8
11  15  8
12  16  8
12  17  8
14  18  8
15  19  8
18  22  8
19  22  8
21  24  8
21  25  8
24  26  8
25  27  8
26  28  8
27  28  8
4  16  8
4  5  8
5  17  8

$$$$