46883035
  -OEChem-04252413002D

 49 51  0     1  0  0  0  0  0999 V2000
   10.5062   -3.7990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9081   -0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    3.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420   -1.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    1.2010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4440    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6401   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741   -3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6401   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    1.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7866    0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3881    1.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    2.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -0.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115   -1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    1.8549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741   -1.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711   -3.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1771   -1.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741   -4.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 45  1  0  0  0  0
  4 18  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  2  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46883035

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgIQCAAADgrBliQ9yJPIEgCoATT3XACCgCAxByAI2CE4ZpiIIPLB05GEYAhslgLIyCeY2eOfAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[1-[(4-chlorophenyl)carbamoyl]-3-(2-pyridyl)-3-piperidyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[1-[(4-chloroanilino)-oxomethyl]-3-(2-pyridinyl)-3-piperidinyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[1-[(4-chlorophenyl)carbamoyl]-3-pyridin-2-ylpiperidin-3-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[1-[(4-chlorophenyl)carbamoyl]-3-pyridin-2-ylpiperidin-3-yl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[1-[(4-chlorophenyl)carbamoyl]-3-pyridin-2-yl-piperidin-3-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[1-[(4-chlorophenyl)carbamoyl]-3-(2-pyridyl)-3-piperidyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22ClN3O3/c21-15-5-7-16(8-6-15)23-19(27)24-13-3-10-20(14-24,11-9-18(25)26)17-4-1-2-12-22-17/h1-2,4-8,12H,3,9-11,13-14H2,(H,23,27)(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
IXTGDXLZCDARRX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
387.1349693

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
387.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CN(C1)C(=O)NC2=CC=C(C=C2)Cl)(CCC(=O)O)C3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CN(C1)C(=O)NC2=CC=C(C=C2)Cl)(CCC(=O)O)C3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.1349693

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14  17  8
17  19  8
19  21  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
6  14  8
6  20  8
8  11  3

$$$$