
 CHEMBL366708

 94 98  0  0  0  0  0  0  0  0999 V2000
   17.4025    3.7377   -9.6201 C   0  0  0  0  0
   16.8036    5.0449  -10.1433 C   0  0  0  0  0
   16.9597    5.1313  -11.6601 C   0  0  0  0  0
   15.3273    5.1770   -9.7533 C   0  0  0  0  0
   15.2141    5.2430   -8.3318 O   0  0  0  0  0
   13.8519    5.3361   -7.9184 C   0  0  0  0  0
   13.8064    5.4464   -6.3993 C   0  0  0  0  0
   12.3659    5.5496   -5.9063 C   0  0  0  0  0
   12.3404    5.6297   -4.4495 N   0  0  0  0  0
   10.9663    5.6125   -3.9425 C   0  0  0  0  0
   10.9102    5.8837   -2.4524 C   0  0  0  0  0
   10.9367    7.2360   -2.0413 C   0  0  0  0  0
   10.9346    7.5831   -0.6934 C   0  0  0  0  0
   10.9056    6.5844    0.2675 C   0  0  0  0  0
   10.8764    5.2429   -0.1216 C   0  0  0  0  0
   10.8847    4.8578   -1.4774 C   0  0  0  0  0
   10.8484    3.4966   -1.8579 N   0  0  0  0  0
    9.4647    3.0349   -2.1341 C   0  0  0  0  0
    9.4900    1.6107   -2.7263 C   0  0  0  0  0
   10.2401    0.6845   -1.8652 N   0  0  0  0  0
   11.6074    1.1418   -1.5734 C   0  0  0  0  0
   11.5960    2.5637   -0.9773 C   0  0  0  0  0
    9.6365   -0.4847   -1.4393 C   0  0  0  0  0
    8.5482   -0.8340   -1.9141 O   0  0  0  0  0
   10.4133   -1.4544   -0.5195 C   0  0  0  0  0
    9.4479   -2.2090    0.4186 C   0  0  0  0  0
    8.7395   -1.3030    1.4057 C   0  0  0  0  0
    7.4422   -0.8410    1.1347 C   0  0  0  0  0
    6.7852    0.0040    2.0315 C   0  0  0  0  0
    7.4194    0.3890    3.2091 C   0  0  0  0  0
    8.7062   -0.0627    3.4951 C   0  0  0  0  0
    9.3664   -0.9050    2.5948 C   0  0  0  0  0
    6.6087    1.4273    4.3167 Cl  0  0  0  0  0
   11.0816   -2.3628   -1.4597 N   0  0  0  0  0
   12.0196   -3.3038   -1.0910 C   0  0  0  0  0
   12.4786   -3.3501    0.0463 O   0  0  0  0  0
   12.4921   -4.2089   -2.2599 C   0  0  0  0  0
   13.4079   -5.3355   -1.7394 C   0  0  0  0  0
   13.5962   -6.4727   -2.7211 C   0  0  0  0  0
   14.5279   -7.4856   -2.4547 C   0  0  0  0  0
   14.6613   -8.5708   -3.3220 C   0  0  0  0  0
   13.8701   -8.6529   -4.4648 C   0  0  0  0  0
   12.9402   -7.6510   -4.7393 C   0  0  0  0  0
   12.7825   -6.5664   -3.8632 C   0  0  0  0  0
   11.7829   -5.4861   -4.1789 C   0  0  0  0  0
   11.3229   -4.7686   -2.9857 N   0  0  0  0  0
   17.3493    3.6870   -8.5278 H   0  0  0  0  0
   18.4570    3.6539   -9.9043 H   0  0  0  0  0
   16.8736    2.8686  -10.0261 H   0  0  0  0  0
   17.3626    5.8700   -9.6836 H   0  0  0  0  0
   16.4131    4.3258  -12.1625 H   0  0  0  0  0
   18.0133    5.0581  -11.9488 H   0  0  0  0  0
   16.5762    6.0860  -12.0356 H   0  0  0  0  0
   14.7539    4.3206  -10.1287 H   0  0  0  0  0
   14.9085    6.0944  -10.1838 H   0  0  0  0  0
   13.3109    4.4418   -8.2492 H   0  0  0  0  0
   13.3911    6.2201   -8.3743 H   0  0  0  0  0
   14.3894    6.3196   -6.0796 H   0  0  0  0  0
   14.3029    4.5729   -5.9573 H   0  0  0  0  0
   11.8068    4.6685   -6.2438 H   0  0  0  0  0
   11.8900    6.4371   -6.3411 H   0  0  0  0  0
   12.8097    6.4752   -4.1306 H   0  0  0  0  0
   10.4928    4.6573   -4.1864 H   0  0  0  0  0
   10.3659    6.3811   -4.4492 H   0  0  0  0  0
   10.9663    8.0295   -2.7854 H   0  0  0  0  0
   10.9589    8.6277   -0.3960 H   0  0  0  0  0
   10.9039    6.8412    1.3233 H   0  0  0  0  0
   10.8321    4.5008    0.6688 H   0  0  0  0  0
    8.9588    3.6959   -2.8472 H   0  0  0  0  0
    8.8802    3.0341   -1.2052 H   0  0  0  0  0
    8.4628    1.2684   -2.8847 H   0  0  0  0  0
    9.9913    1.6146   -3.7022 H   0  0  0  0  0
   12.1359    0.4655   -0.9025 H   0  0  0  0  0
   12.1508    1.1403   -2.5261 H   0  0  0  0  0
   11.1248    2.5023    0.0111 H   0  0  0  0  0
   12.6300    2.9068   -0.8541 H   0  0  0  0  0
   11.1654   -0.9477    0.0876 H   0  0  0  0  0
    9.9950   -2.9712    0.9885 H   0  0  0  0  0
    8.7031   -2.7711   -0.1606 H   0  0  0  0  0
    6.9342   -1.1351    0.2173 H   0  0  0  0  0
    5.7810    0.3528    1.8050 H   0  0  0  0  0
    9.1975    0.2319    4.4187 H   0  0  0  0  0
   10.3675   -1.2589    2.8352 H   0  0  0  0  0
   10.7015   -2.3955   -2.3949 H   0  0  0  0  0
   13.0604   -3.5587   -2.9390 H   0  0  0  0  0
   12.9977   -5.7629   -0.8153 H   0  0  0  0  0
   14.3895   -4.9079   -1.4976 H   0  0  0  0  0
   15.1427   -7.4406   -1.5592 H   0  0  0  0  0
   15.3772   -9.3576   -3.1001 H   0  0  0  0  0
   13.9710   -9.5003   -5.1377 H   0  0  0  0  0
   12.3262   -7.7281   -5.6339 H   0  0  0  0  0
   12.2295   -4.7833   -4.8940 H   0  0  0  0  0
   10.9046   -5.9306   -4.6607 H   0  0  0  0  0
   10.6844   -4.0430   -3.2885 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 50  1  0  0  0
  3 51  1  0  0  0
  3 52  1  0  0  0
  3 53  1  0  0  0
  4  5  1  0  0  0
  4 54  1  0  0  0
  4 55  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 56  1  0  0  0
  6 57  1  0  0  0
  7  8  1  0  0  0
  7 58  1  0  0  0
  7 59  1  0  0  0
  8  9  1  0  0  0
  8 60  1  0  0  0
  8 61  1  0  0  0
  9 10  1  0  0  0
  9 62  1  0  0  0
 10 11  1  0  0  0
 10 63  1  0  0  0
 10 64  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 65  1  0  0  0
 13 14  2  0  0  0
 13 66  1  0  0  0
 14 15  1  0  0  0
 14 67  1  0  0  0
 15 16  2  0  0  0
 15 68  1  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 69  1  0  0  0
 18 70  1  0  0  0
 19 20  1  0  0  0
 19 71  1  0  0  0
 19 72  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 73  1  0  0  0
 21 74  1  0  0  0
 22 75  1  0  0  0
 22 76  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 34  1  0  0  0
 25 26  1  0  0  0
 25 77  1  0  0  0
 26 27  1  0  0  0
 26 78  1  0  0  0
 26 79  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 80  1  0  0  0
 29 30  2  0  0  0
 29 81  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 82  1  0  0  0
 32 83  1  0  0  0
 34 35  1  0  0  0
 34 84  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 46  1  0  0  0
 37 38  1  0  0  0
 37 85  1  0  0  0
 38 39  1  0  0  0
 38 86  1  0  0  0
 38 87  1  0  0  0
 39 44  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 88  1  0  0  0
 41 42  2  0  0  0
 41 89  1  0  0  0
 42 43  1  0  0  0
 42 90  1  0  0  0
 43 44  2  0  0  0
 43 91  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 45 92  1  0  0  0
 45 93  1  0  0  0
 46 94  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL366708

>  <PubChem CID>
44391262

>  <Formula>
C37H48ClN5O3

>  <Molecular Weight>
646.273000

>  <IUPAC Name>
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[[3-(2-methylpropoxy)propylamino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)COCCCNCC1=CC=CC=C1N2CCN(CC2)C(=O)C(CC3=CC=C(C=C3)Cl)NC(=O)C4CC5=CC=CC=C5CN4

>  <Isomeric SMILES>
CC(C)COCCCNCC1=CC=CC=C1N2CCN(CC2)C(=O)[C@@H](CC3=CC=C(C=C3)Cl)NC(=O)[C@H]4CC5=CC=CC=C5CN4

>  <InChI Std. ID>
InChI=1S/C37H48ClN5O3/c1-27(2)26-46-21-7-16-39-24-31-10-5-6-11-35(31)42-17-19-43(20-18-42)37(45)34(22-28-12-14-32(38)15-13-28)41-36(44)33-23-29-8-3-4-9-30(29)25-40-33/h3-6,8-15,27,33-34,39-40H,7,16-26H2,1-2H3,(H,41,44)/t33-,34-/m1/s1

>  <InChI Key>
ADQZMJSQUNIDBR-KKLWWLSJSA-N

