53364494
  -OEChem-05072405272D

 57 61  0     0  0  0  0  0  0999 V2000
    5.5321    0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -6.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -6.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    5.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    6.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -2.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -3.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -3.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -2.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -4.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -6.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -4.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -6.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -6.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -5.6957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -6.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    4.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    4.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    6.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    6.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    6.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  2  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 53  1  0  0  0  0
 29 31  2  0  0  0  0
 29 54  1  0  0  0  0
 30 32  2  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53364494

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgAAAAAADAzBngQyzvMIFACoAyRiXACCiCAhIiAImCA+bJgMZuLE8ducNihkxhHI6AeQwPAOoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-phenylphenyl) 4-(2-methyl-4-quinolyl)piperazine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-methyl-4-quinolinyl)-1-piperazinecarboxylic acid (4-phenylphenyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-phenylphenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
(4-phenylphenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-phenylphenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-methyl-4-quinolyl)piperazine-1-carboxylic acid (4-phenylphenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H25N3O2/c1-20-19-26(24-9-5-6-10-25(24)28-20)29-15-17-30(18-16-29)27(31)32-23-13-11-22(12-14-23)21-7-3-2-4-8-21/h2-14,19H,15-18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VJMDOENKGACNEX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
423.19467705

> <PUBCHEM_MOLECULAR_FORMULA>
C27H25N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
423.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)OC4=CC=C(C=C4)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)OC4=CC=C(C=C4)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
45.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.19467705

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
10  11  8
10  12  8
11  14  8
11  16  8
12  15  8
14  17  8
16  18  8
17  20  8
18  20  8
21  22  8
21  23  8
22  25  8
23  26  8
24  25  8
24  26  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
5  14  8
5  15  8

$$$$