60159450
  -OEChem-04262417322D

 49 52  0     0  0  0  0  0  0999 V2000
    5.6103    1.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    1.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.1421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.9468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.7515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    2.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8385    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4813    2.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1491    2.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9235    0.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5168    0.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721    2.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3145    2.9034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    0.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557   -0.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467    2.7416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    2.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.0727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0887    3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2525    0.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9600    0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3567   -0.4941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1386   -0.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6739    3.5361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7558    2.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159450

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAIAAAADAjBngQywLMIAACqAyVyVACCBAQhkgAY2CE4dJgIYKrA0ZGUIAhghgDIyAcQgAAOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(benzotriazol-1-yl)-1-[4-(o-tolyl)piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1-benzotriazolyl)-1-[4-(2-methylphenyl)-1-piperazinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(benzotriazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(benzotriazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(benzotriazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(benzotriazol-1-yl)-1-[4-(o-tolyl)piperazino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N5O/c1-16-6-2-4-8-18(16)23-12-14-24(15-13-23)20(26)10-11-25-19-9-5-3-7-17(19)21-22-25/h2-9H,10-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IUWZVANODYNBJF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
349.19026037

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1N2CCN(CC2)C(=O)CCN3C4=CC=CC=C4N=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1N2CCN(CC2)C(=O)CCN3C4=CC=CC=C4N=N3

> <PUBCHEM_CACTVS_TPSA>
54.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.19026037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  14  8
11  16  8
14  17  8
16  19  8
17  21  8
19  21  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
4  20  8
4  5  8
5  6  8
6  22  8

$$$$