
 CHEMBL83885

 82 86  0  0  0  0  0  0  0  0999 V2000
    6.7292    1.7303   -2.8667 C   0  0  0  0  0
    6.4422    1.8543   -1.4761 O   0  0  0  0  0
    5.1076    2.0255   -1.2069 C   0  0  0  0  0
    4.8123    3.1391   -0.4152 C   0  0  0  0  0
    3.4873    3.4349   -0.1040 C   0  0  0  0  0
    2.4670    2.5574   -0.4803 C   0  0  0  0  0
    2.7739    1.4070   -1.2095 C   0  0  0  0  0
    4.0883    1.1528   -1.6330 C   0  0  0  0  0
    4.4557    0.0566   -2.3667 O   0  0  0  0  0
    3.5964   -0.2612   -3.4601 C   0  0  0  0  0
    1.7296    0.5704   -1.5059 O   0  0  0  0  0
    1.6763   -0.5216   -0.5842 C   0  0  0  0  0
    3.1084    4.6457    0.6556 C   0  0  0  0  0
    2.4086    4.4983    1.6558 O   0  0  0  0  0
    3.4680    5.8884    0.1594 N   0  0  0  0  0
    2.8445    7.0819    0.6968 C   0  0  0  0  0
    2.8882    8.0724   -0.4615 C   0  0  0  0  0
    4.2124    7.7385   -1.1954 C   0  0  0  0  0
    4.1883    6.1875   -1.0747 C   0  0  0  0  0
    5.4455    8.3244   -0.4261 C   0  0  0  0  0
    5.5493    9.8608   -0.5090 C   0  0  0  0  0
    6.6157   10.4552    0.3163 N   0  0  0  0  0
    7.9710    9.9759    0.0291 C   0  0  0  0  0
    8.4644   10.3784   -1.3618 C   0  0  0  0  0
    8.4204   11.9211   -1.5758 C   0  0  0  0  0
    7.0374   12.4704   -1.1390 C   0  0  0  0  0
    6.5870   11.9276    0.2254 C   0  0  0  0  0
    8.6229   12.3159   -3.0631 C   0  0  0  0  0
    9.3008   13.4959   -3.4211 C   0  0  0  0  0
    9.4333   13.8813   -4.7597 C   0  0  0  0  0
    8.8769   13.1070   -5.7713 C   0  0  0  0  0
    8.1750   11.9528   -5.4444 C   0  0  0  0  0
    8.0417   11.5676   -4.1071 C   0  0  0  0  0
    9.5121   12.5654   -0.6731 C   0  0  0  0  0
    9.3205   13.5328    0.0655 O   0  0  0  0  0
   10.7727   12.0435   -0.7471 N   0  0  0  0  0
    4.2827    8.1474   -2.6649 C   0  0  0  0  0
    3.3855    9.0406   -3.2474 C   0  0  0  0  0
    3.4404    9.4537   -4.5354 N   0  0  0  0  0
    4.4400    8.9641   -5.2949 C   0  0  0  0  0
    5.3931    8.0813   -4.8240 C   0  0  0  0  0
    5.3107    7.6716   -3.4959 C   0  0  0  0  0
    7.6958    2.2102   -3.0478 H   0  0  0  0  0
    5.9883    2.2296   -3.5026 H   0  0  0  0  0
    6.8234    0.6754   -3.1386 H   0  0  0  0  0
    5.6197    3.7707   -0.0558 H   0  0  0  0  0
    1.4391    2.7606   -0.1904 H   0  0  0  0  0
    2.9896   -1.1346   -3.2053 H   0  0  0  0  0
    4.2283   -0.5340   -4.3114 H   0  0  0  0  0
    2.9600    0.5706   -3.7809 H   0  0  0  0  0
    0.6893   -0.5224   -0.1119 H   0  0  0  0  0
    2.4410   -0.4849    0.2008 H   0  0  0  0  0
    1.7869   -1.4550   -1.1437 H   0  0  0  0  0
    3.4350    7.4220    1.5535 H   0  0  0  0  0
    1.8200    6.8881    1.0315 H   0  0  0  0  0
    2.0277    7.8711   -1.1133 H   0  0  0  0  0
    2.8000    9.1064   -0.1199 H   0  0  0  0  0
    3.6360    5.7186   -1.8983 H   0  0  0  0  0
    5.1946    5.7620   -1.0409 H   0  0  0  0  0
    6.3589    7.8792   -0.8399 H   0  0  0  0  0
    5.4185    8.0253    0.6283 H   0  0  0  0  0
    4.6000   10.2878   -0.1690 H   0  0  0  0  0
    5.6633   10.1526   -1.5568 H   0  0  0  0  0
    8.0309    8.8882    0.1431 H   0  0  0  0  0
    8.6553   10.3666    0.7933 H   0  0  0  0  0
    9.4751    9.9809   -1.5131 H   0  0  0  0  0
    7.8469    9.8471   -2.0919 H   0  0  0  0  0
    7.0521   13.5675   -1.0951 H   0  0  0  0  0
    6.2751   12.2251   -1.8897 H   0  0  0  0  0
    7.2191   12.3389    1.0215 H   0  0  0  0  0
    5.5780   12.2971    0.4477 H   0  0  0  0  0
    9.7198   14.1578   -2.6651 H   0  0  0  0  0
    9.9578   14.8012   -5.0084 H   0  0  0  0  0
    8.9677   13.4149   -6.8095 H   0  0  0  0  0
    7.7099   11.3601   -6.2276 H   0  0  0  0  0
    7.4375   10.6877   -3.9055 H   0  0  0  0  0
   11.0677   11.4906   -1.5423 H   0  0  0  0  0
   11.4888   12.5310   -0.2242 H   0  0  0  0  0
    2.5685    9.4874   -2.6874 H   0  0  0  0  0
    4.4561    9.3142   -6.3229 H   0  0  0  0  0
    6.1829    7.7222   -5.4740 H   0  0  0  0  0
    6.0647    6.9860   -3.1153 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 12 53  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 20  1  0  0  0
 19 58  1  0  0  0
 19 59  1  0  0  0
 20 21  1  0  0  0
 20 60  1  0  0  0
 20 61  1  0  0  0
 21 22  1  0  0  0
 21 62  1  0  0  0
 21 63  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 64  1  0  0  0
 23 65  1  0  0  0
 24 25  1  0  0  0
 24 66  1  0  0  0
 24 67  1  0  0  0
 25 26  1  0  0  0
 25 34  1  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
 26 68  1  0  0  0
 26 69  1  0  0  0
 27 70  1  0  0  0
 27 71  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 72  1  0  0  0
 30 31  2  0  0  0
 30 73  1  0  0  0
 31 32  1  0  0  0
 31 74  1  0  0  0
 32 33  2  0  0  0
 32 75  1  0  0  0
 33 76  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 77  1  0  0  0
 36 78  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 79  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 80  1  0  0  0
 41 42  2  0  0  0
 41 81  1  0  0  0
 42 82  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL83885

>  <PubChem CID>
44319341

>  <Formula>
C33H40N4O5

>  <Molecular Weight>
572.706000

>  <IUPAC Name>
4-phenyl-1-[2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCC(C2)(CCN3CCC(CC3)(C4=CC=CC=C4)C(=O)N)C5=CN=CC=C5

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCC(C2)(CCN3CCC(CC3)(C4=CC=CC=C4)C(=O)N)C5=CN=CC=C5

>  <InChI Std. ID>
InChI=1S/C33H40N4O5/c1-40-27-20-24(21-28(41-2)29(27)42-3)30(38)37-19-12-32(23-37,26-10-7-15-35-22-26)11-16-36-17-13-33(14-18-36,31(34)39)25-8-5-4-6-9-25/h4-10,15,20-22H,11-14,16-19,23H2,1-3H3,(H2,34,39)

>  <InChI Key>
OODXEPDKPLMODS-UHFFFAOYSA-N

