55741297
  -OEChem-04242409332D

 59 61  0     0  0  0  0  0  0999 V2000
    6.3301   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    7.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -5.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -6.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -7.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -7.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -7.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -8.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -8.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    7.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    8.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    8.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  1  0  0  0  0
  2 29  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 30  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55741297

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQAAAADAzhmAYzzoPABACIAiTSWACCCAAlIgAIiAEObMiMZjLEtZuWMShs1hPI6ae42SOeCEAAAAAAAAAQgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butyl 4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[[4-(4-methoxyphenyl)-1-piperazinyl]-oxomethyl]amino]benzoic acid butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
butyl 4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate

> <PUBCHEM_IUPAC_NAME>
butyl 4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butyl 4-[[4-(4-methoxyphenyl)piperazin-1-yl]carbonylamino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]benzoic acid butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N3O4/c1-3-4-17-30-22(27)18-5-7-19(8-6-18)24-23(28)26-15-13-25(14-16-26)20-9-11-21(29-2)12-10-20/h5-12H,3-4,13-17H2,1-2H3,(H,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
PITHLDKGEOAYAZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
411.21580641

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
411.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC(=O)C1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC(=O)C1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=CC=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.21580641

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8
19  20  8
19  21  8
20  23  8
21  24  8
22  23  8
22  24  8

$$$$