60159448
  -OEChem-05112403292D

 50 53  0     0  0  0  0  0  0999 V2000
    5.6103    1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7920    3.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.5930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    1.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.7204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.3299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    2.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4813    2.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8385    0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1491    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7705    3.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981   -0.4789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557   -0.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467    2.1632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.6309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9235   -0.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5168   -0.0324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721    2.0774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3145    2.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -1.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0887    2.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6674   -0.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2525    0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7558    1.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8983    2.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3771    3.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6426    4.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  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 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159448

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAIAAAACAzBlgYyxrMIBACqASVyVACCDAQhsgAY2CE+fJgMZqrE8ZuUMChmxhnI6AeQUAMAAAAAAgAAACAAAAAEAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N5O2/c1-27-17-6-4-5-16(15-17)23-11-13-24(14-12-23)20(26)9-10-25-19-8-3-2-7-18(19)21-22-25/h2-8,15H,9-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UCDPFZDIBUKORJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
365.18517499

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
365.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)N2CCN(CC2)C(=O)CCN3C4=CC=CC=C4N=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)N2CCN(CC2)C(=O)CCN3C4=CC=CC=C4N=N3

> <PUBCHEM_CACTVS_TPSA>
63.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.18517499

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
13  16  8
13  17  8
16  19  8
17  20  8
18  22  8
18  23  8
19  21  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
5  18  8
5  6  8
6  7  8
7  22  8

$$$$