70089605
  -OEChem-05072401262D

 63 64  0     1  0  0  0  0  0999 V2000
   10.0021    7.7150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   14.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   15.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0010   10.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   11.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   11.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   12.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   12.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   13.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   14.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    9.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    9.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116   10.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    6.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    7.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   11.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   11.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   12.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   12.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   14.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   15.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   15.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0021    7.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 63  1  0  0  0  0
  2 13  2  0  0  0  0
  3 22  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 36  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 39  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  6 49  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  2  0  0  0  0
  8  9  1  0  0  0  0
  8 34  2  3  0  0  0
  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 22  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 26  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  2  0  0  0  0
 20 48  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 23 25  2  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 34  1  0  0  0  0
 26 30  2  0  0  0  0
 26 52  1  0  0  0  0
 27 31  1  0  0  0  0
 27 53  1  0  0  0  0
 28 32  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 33  2  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70089605

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAYAAAADCjBngQ8gJLKEACoAzV3VACCgCAxAiAI2KG4ZJgIYPrA1bGUIAhglgDIyAcYiICOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-methanehydrazonoylphenyl)methylamino]-N-[2-oxo-2-(2-phenylethylamino)ethyl]-2-(2-pyridyl)acetamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-methanehydrazonoylphenyl)methylamino]-N-[2-oxo-2-(2-phenylethylamino)ethyl]-2-(2-pyridinyl)acetamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-methanehydrazonoylphenyl)methylamino]-<I>N</I>-[2-oxo-2-(2-phenylethylamino)ethyl]-2-pyridin-2-ylacetamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-[(4-methanehydrazonoylphenyl)methylamino]-N-[2-oxo-2-(2-phenylethylamino)ethyl]-2-pyridin-2-ylacetamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-methanehydrazonoylphenyl)methylamino]-N-[2-oxidanylidene-2-(2-phenylethylamino)ethyl]-2-pyridin-2-yl-ethanamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-formohydrazonoylbenzyl)amino]-N-[2-keto-2-(phenethylamino)ethyl]-2-(2-pyridyl)acetamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28N6O2.ClH/c26-31-17-21-11-9-20(10-12-21)16-29-24(22-8-4-5-14-27-22)25(33)30-18-23(32)28-15-13-19-6-2-1-3-7-19;/h1-12,14,17,24,29H,13,15-16,18,26H2,(H,28,32)(H,30,33);1H

> <PUBCHEM_IUPAC_INCHIKEY>
NCAXFZDRQJJDKG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
480.2040519

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29ClN6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
481.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCNC(=O)CNC(=O)C(C2=CC=CC=N2)NCC3=CC=C(C=C3)C=NN.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCNC(=O)CNC(=O)C(C2=CC=CC=N2)NCC3=CC=C(C=C3)C=NN.Cl

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.2040519

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  3
12  18  8
14  19  8
14  20  8
18  26  8
19  23  8
20  24  8
21  27  8
21  28  8
23  25  8
24  25  8
26  30  8
27  31  8
28  32  8
29  30  8
31  33  8
32  33  8
7  12  8
7  29  8
8  34  1

$$$$