
 CHEMBL316073

 64 68  0  0  0  0  0  0  0  0999 V2000
   -1.6872    2.1968    2.9188 C   0  0  0  0  0
   -1.9189    0.7421    2.5067 C   0  0  0  0  0
   -2.8576    0.5681    1.3748 N   0  0  0  0  0
   -2.5554    1.4731    0.2520 C   0  0  0  0  0
   -2.3349    2.9277    0.6841 C   0  0  0  0  0
   -1.2044    3.0438    1.7267 C   0  0  0  0  0
    0.1958    2.6957    1.1996 C   0  0  0  0  0
    1.1869    2.1468    2.0332 C   0  0  0  0  0
    2.4450    1.7892    1.5353 C   0  0  0  0  0
    2.7532    1.9995    0.1965 C   0  0  0  0  0
    1.8119    2.5912   -0.6367 C   0  0  0  0  0
    0.5555    2.9487   -0.1365 C   0  0  0  0  0
   -2.7677   -0.8453    0.9416 C   0  0  0  0  0
   -3.7604   -1.3242   -0.1461 C   0  0  0  0  0
   -3.5382   -2.8303   -0.3423 C   0  0  0  0  0
   -4.3934   -3.4679    0.6514 N   0  0  0  0  0
   -5.3704   -2.5134    1.1816 C   0  0  0  0  0
   -5.2414   -1.2654    0.2908 C   0  0  0  0  0
   -6.2136   -1.2502   -0.8884 C   0  0  0  0  0
   -6.6545   -0.0158   -1.3898 C   0  0  0  0  0
   -7.5827    0.0448   -2.4334 C   0  0  0  0  0
   -8.0783   -1.1276   -3.0009 C   0  0  0  0  0
   -7.6367   -2.3601   -2.5334 C   0  0  0  0  0
   -6.7104   -2.4200   -1.4901 C   0  0  0  0  0
   -4.3451   -4.8410    0.8124 C   0  0  0  0  0
   -3.5720   -5.5442    0.1625 O   0  0  0  0  0
   -5.2740   -5.5203    1.7538 C   0  0  0  0  0
   -5.5922   -5.0052    3.0150 C   0  0  0  0  0
   -6.4805   -5.6902    3.8500 C   0  0  0  0  0
   -7.0171   -6.9108    3.4427 C   0  0  0  0  0
   -6.6695   -7.4574    2.2095 C   0  0  0  0  0
   -5.7978   -6.7631    1.3665 C   0  0  0  0  0
   -8.1008   -7.7547    4.4776 Cl  0  0  0  0  0
   -2.6295    2.6128    3.3014 H   0  0  0  0  0
   -0.9900    2.2425    3.7620 H   0  0  0  0  0
   -2.3213    0.2081    3.3770 H   0  0  0  0  0
   -0.9508    0.2789    2.2783 H   0  0  0  0  0
   -1.6782    1.1229   -0.3049 H   0  0  0  0  0
   -3.4002    1.4642   -0.4468 H   0  0  0  0  0
   -2.1479    3.5557   -0.1925 H   0  0  0  0  0
   -3.2668    3.3143    1.1204 H   0  0  0  0  0
   -1.1483    4.0899    2.0566 H   0  0  0  0  0
    1.0033    1.9705    3.0890 H   0  0  0  0  0
    3.1828    1.3432    2.1973 H   0  0  0  0  0
    3.7264    1.7142   -0.1930 H   0  0  0  0  0
    2.0510    2.7759   -1.6808 H   0  0  0  0  0
   -0.1377    3.4206   -0.8266 H   0  0  0  0  0
   -2.8921   -1.4755    1.8320 H   0  0  0  0  0
   -1.7488   -1.0466    0.5789 H   0  0  0  0  0
   -3.5699   -0.7861   -1.0813 H   0  0  0  0  0
   -2.4981   -3.1481   -0.2120 H   0  0  0  0  0
   -3.8660   -3.1559   -1.3360 H   0  0  0  0  0
   -6.3754   -2.9420    1.2188 H   0  0  0  0  0
   -5.0583   -2.2618    2.2004 H   0  0  0  0  0
   -5.4527   -0.3762    0.8978 H   0  0  0  0  0
   -6.2883    0.9135   -0.9580 H   0  0  0  0  0
   -7.9263    1.0082   -2.8001 H   0  0  0  0  0
   -8.8066   -1.0808   -3.8066 H   0  0  0  0  0
   -8.0146   -3.2791   -2.9749 H   0  0  0  0  0
   -6.3954   -3.4045   -1.1578 H   0  0  0  0  0
   -5.1422   -4.0861    3.3741 H   0  0  0  0  0
   -6.7384   -5.2731    4.8201 H   0  0  0  0  0
   -7.0659   -8.4205    1.8993 H   0  0  0  0  0
   -5.5202   -7.1959    0.4065 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 21 22  2  0  0  0
 21 57  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 23 24  2  0  0  0
 23 59  1  0  0  0
 24 60  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 29 30  2  0  0  0
 29 62  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 63  1  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL316073

>  <PubChem CID>
489810

>  <Formula>
C29H31ClN2O

>  <Molecular Weight>
459.030000

>  <IUPAC Name>
(4-chlorophenyl)-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCC1C2=CC=CC=C2)CC3CN(CC3C4=CC=CC=C4)C(=O)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)C(=O)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C29H31ClN2O/c30-27-13-11-25(12-14-27)29(33)32-20-26(28(21-32)24-9-5-2-6-10-24)19-31-17-15-23(16-18-31)22-7-3-1-4-8-22/h1-14,23,26,28H,15-21H2/t26-,28+/m0/s1

>  <InChI Key>
AAEHNXBQLULMSR-XTEPFMGCSA-N

