
 CHEMBL128891

 91 95  0  0  0  0  0  0  0  0999 V2000
    0.6383   -2.6986   -6.5566 C   0  0  0  0  0
    2.0920   -2.6181   -6.4843 N   0  0  0  0  0
    2.7919   -3.1971   -7.6180 C   0  0  0  0  0
    2.6578   -2.0137   -5.3652 C   0  0  0  0  0
    1.9048   -1.4701   -4.5433 O   0  0  0  0  0
    4.2229   -1.9697   -5.1112 C   0  0  0  0  0
    4.9203   -0.9623   -6.0648 C   0  0  0  0  0
    4.6506    0.5051   -5.7405 C   0  0  0  0  0
    5.0420    0.8780   -4.3800 N   0  0  0  0  0
    4.2675    0.0623   -3.4403 C   0  0  0  0  0
    4.4586   -1.4460   -3.6434 C   0  0  0  0  0
    6.4877    0.8226   -4.0922 C   0  0  0  0  0
    7.3461    1.6662   -5.0451 C   0  0  0  0  0
    8.8245    1.8400   -4.5979 C   0  0  0  0  0
    9.5187    0.4745   -4.3270 C   0  0  0  0  0
   10.9580    0.5053   -3.9978 N   0  0  0  0  0
   11.4152    1.5053   -3.0339 C   0  0  0  0  0
   11.7400   -0.5823   -4.4361 C   0  0  0  0  0
   11.3142   -1.4509   -5.1970 O   0  0  0  0  0
   13.1317   -0.7532   -3.9381 C   0  0  0  0  0
   14.1991   -0.6917   -4.8631 C   0  0  0  0  0
   15.5145   -0.8351   -4.3968 C   0  0  0  0  0
   15.7475   -1.0133   -3.0255 C   0  0  0  0  0
   14.6948   -1.0969   -2.1048 C   0  0  0  0  0
   14.9677   -1.2424   -0.7345 C   0  0  0  0  0
   13.9360   -1.3612    0.1944 C   0  0  0  0  0
   12.6187   -1.3784   -0.2394 C   0  0  0  0  0
   12.3354   -1.2315   -1.5977 C   0  0  0  0  0
   13.3588   -1.0307   -2.5580 C   0  0  0  0  0
   16.6649   -0.7858   -5.2538 C   0  0  0  0  0
   17.6171   -0.7917   -5.9189 N   0  0  0  0  0
   13.9033   -0.3620   -6.1636 O   0  0  0  0  0
   14.3744   -1.2900   -7.1442 C   0  0  0  0  0
    9.5204    2.7373   -5.6237 C   0  0  0  0  0
    9.2309    4.1148   -5.6287 C   0  0  0  0  0
    9.8261    4.9760   -6.5573 C   0  0  0  0  0
   10.7376    4.4713   -7.4872 C   0  0  0  0  0
   11.0349    3.1077   -7.4920 C   0  0  0  0  0
   10.4204    2.2464   -6.5789 C   0  0  0  0  0
   11.5246    5.4719   -8.6542 Cl  0  0  0  0  0
    9.3849    6.6459   -6.5012 Cl  0  0  0  0  0
    4.7611   -3.4088   -5.1905 N   0  0  0  0  0
    4.4636   -4.2746   -4.0397 C   0  0  0  0  0
    4.5939   -5.7634   -4.2952 C   0  0  0  0  0
    5.9504   -6.0276   -4.9060 C   0  0  0  0  0
    6.0255   -5.3094   -6.2327 C   0  0  0  0  0
    5.5911   -3.8533   -6.2191 C   0  0  0  0  0
    5.9182   -3.1636   -7.1853 O   0  0  0  0  0
    0.1657   -2.5860   -5.5773 H   0  0  0  0  0
    0.3466   -3.6725   -6.9630 H   0  0  0  0  0
    0.2821   -1.9045   -7.2197 H   0  0  0  0  0
    2.1167   -3.2591   -8.4785 H   0  0  0  0  0
    3.1121   -4.2079   -7.3566 H   0  0  0  0  0
    3.6363   -2.5902   -7.9223 H   0  0  0  0  0
    4.6196   -1.1023   -7.1033 H   0  0  0  0  0
    6.0060   -1.1132   -6.0297 H   0  0  0  0  0
    5.1535    1.1444   -6.4748 H   0  0  0  0  0
    3.5827    0.7198   -5.8803 H   0  0  0  0  0
    4.5312    0.3269   -2.4086 H   0  0  0  0  0
    3.2084    0.3310   -3.5322 H   0  0  0  0  0
    5.4760   -1.7117   -3.3291 H   0  0  0  0  0
    3.7904   -1.9543   -2.9362 H   0  0  0  0  0
    6.8544   -0.2079   -4.1075 H   0  0  0  0  0
    6.6427    1.2011   -3.0737 H   0  0  0  0  0
    6.8799    2.6559   -5.1421 H   0  0  0  0  0
    7.3357    1.2162   -6.0459 H   0  0  0  0  0
    8.8196    2.3869   -3.6441 H   0  0  0  0  0
    9.3495   -0.1895   -5.1827 H   0  0  0  0  0
    9.0409   -0.0095   -3.4659 H   0  0  0  0  0
   11.1219    2.5049   -3.3583 H   0  0  0  0  0
   12.5003    1.5098   -2.9247 H   0  0  0  0  0
   10.9496    1.2951   -2.0662 H   0  0  0  0  0
   16.7768   -1.0928   -2.6711 H   0  0  0  0  0
   15.9949   -1.2558   -0.3737 H   0  0  0  0  0
   14.1638   -1.4555    1.2530 H   0  0  0  0  0
   11.8086   -1.4990    0.4752 H   0  0  0  0  0
   11.2904   -1.2612   -1.9026 H   0  0  0  0  0
   13.6161   -1.3707   -7.9284 H   0  0  0  0  0
   14.5551   -2.2927   -6.7401 H   0  0  0  0  0
   15.2833   -0.8976   -7.6111 H   0  0  0  0  0
    8.5222    4.5196   -4.9075 H   0  0  0  0  0
   11.7445    2.6997   -8.2082 H   0  0  0  0  0
   10.6702    1.1879   -6.6304 H   0  0  0  0  0
    3.4432   -4.0736   -3.6979 H   0  0  0  0  0
    5.1558   -3.9937   -3.2368 H   0  0  0  0  0
    4.4873   -6.3133   -3.3537 H   0  0  0  0  0
    3.7980   -6.1040   -4.9679 H   0  0  0  0  0
    6.7455   -5.6750   -4.2379 H   0  0  0  0  0
    6.1007   -7.1027   -5.0526 H   0  0  0  0  0
    7.0567   -5.3512   -6.6024 H   0  0  0  0  0
    5.3910   -5.8219   -6.9666 H   0  0  0  0  0
  1  2  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 52  1  0  0  0
  3 53  1  0  0  0
  3 54  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 55  1  0  0  0
  7 56  1  0  0  0
  8  9  1  0  0  0
  8 57  1  0  0  0
  8 58  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 59  1  0  0  0
 10 60  1  0  0  0
 11 61  1  0  0  0
 11 62  1  0  0  0
 12 13  1  0  0  0
 12 63  1  0  0  0
 12 64  1  0  0  0
 13 14  1  0  0  0
 13 65  1  0  0  0
 13 66  1  0  0  0
 14 34  1  0  0  0
 14 15  1  0  0  0
 14 67  1  0  0  0
 15 16  1  0  0  0
 15 68  1  0  0  0
 15 69  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 17 70  1  0  0  0
 17 71  1  0  0  0
 17 72  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 29  1  0  0  0
 21 22  1  0  0  0
 21 32  1  0  0  0
 22 23  2  0  0  0
 22 30  1  0  0  0
 23 24  1  0  0  0
 23 73  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 74  1  0  0  0
 26 27  2  0  0  0
 26 75  1  0  0  0
 27 28  1  0  0  0
 27 76  1  0  0  0
 28 29  2  0  0  0
 28 77  1  0  0  0
 30 31  3  0  0  0
 32 33  1  0  0  0
 33 78  1  0  0  0
 33 79  1  0  0  0
 33 80  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 81  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  2  0  0  0
 38 82  1  0  0  0
 39 83  1  0  0  0
 42 47  1  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 43 84  1  0  0  0
 43 85  1  0  0  0
 44 45  1  0  0  0
 44 86  1  0  0  0
 44 87  1  0  0  0
 45 46  1  0  0  0
 45 88  1  0  0  0
 45 89  1  0  0  0
 46 47  1  0  0  0
 46 90  1  0  0  0
 46 91  1  0  0  0
 47 48  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL128891

>  <PubChem CID>
10941493

>  <Formula>
C37H43Cl2N5O4

>  <Molecular Weight>
692.682000

>  <IUPAC Name>
1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)C(=O)C1(CCN(CC1)CCC(CN(C)C(=O)C2=C(C(=CC3=CC=CC=C32)C#N)OC)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5=O

>  <Isomeric SMILES>
CN(C)C(=O)C1(CCN(CC1)CC[C@H](CN(C)C(=O)C2=C(C(=CC3=CC=CC=C32)C#N)OC)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5=O

>  <InChI Std. ID>
InChI=1S/C37H43Cl2N5O4/c1-41(2)36(47)37(44-17-8-7-11-32(44)45)15-19-43(20-16-37)18-14-27(25-12-13-30(38)31(39)22-25)24-42(3)35(46)33-29-10-6-5-9-26(29)21-28(23-40)34(33)48-4/h5-6,9-10,12-13,21-22,27H,7-8,11,14-20,24H2,1-4H3/t27-/m1/s1

>  <InChI Key>
DATFLFHMJWWZJT-HHHXNRCGSA-N

