
 CHEMBL402017

 91 95  0  0  0  0  0  0  0  0999 V2000
    1.2762   -0.4195    0.3200 C   0  0  0  0  0
    2.7282   -0.4118   -0.0543 C   0  0  0  0  0
    3.1348    0.1217   -1.2806 C   0  0  0  0  0
    4.4942    0.1428   -1.6871 C   0  0  0  0  0
    5.4684   -0.3967   -0.8168 C   0  0  0  0  0
    5.0363   -0.9612    0.4014 C   0  0  0  0  0
    3.6901   -0.9740    0.7768 C   0  0  0  0  0
    6.8290   -0.4194   -1.1763 N   0  0  0  0  0
    7.1982   -1.6674   -1.8795 C   0  0  0  0  0
    8.6778   -2.0548   -1.7013 C   0  0  0  0  0
    9.5858   -0.9047   -1.6734 N   0  0  0  0  0
    9.1851    0.1703   -0.7470 C   0  0  0  0  0
    7.7876   -0.0240   -0.1232 C   0  0  0  0  0
   10.8115   -0.7712   -2.2985 C   0  0  0  0  0
   11.5274    0.2078   -2.0482 O   0  0  0  0  0
   11.3113   -1.7598   -3.3532 C   0  0  0  0  0
   11.4584   -3.1946   -2.8765 C   0  0  0  0  0
   11.0707   -4.0770   -3.9860 N   0  0  0  0  0
   10.1577   -3.2719   -4.8275 C   0  0  0  0  0
   10.4675   -1.7705   -4.6402 C   0  0  0  0  0
   11.1192   -1.0610   -5.8368 C   0  0  0  0  0
   10.8534   -1.4426   -7.1644 C   0  0  0  0  0
   11.4618   -0.7945   -8.2476 C   0  0  0  0  0
   12.3230    0.2727   -8.0248 C   0  0  0  0  0
   12.5542    0.7163   -6.7297 C   0  0  0  0  0
   11.9424    0.0671   -5.6503 C   0  0  0  0  0
   13.0860    1.0539   -9.3529 Cl  0  0  0  0  0
   12.1859   -4.6737   -4.7646 C   0  0  0  0  0
   13.2789   -5.3608   -3.9129 C   0  0  0  0  0
   12.7396   -6.5940   -3.2000 C   0  0  0  0  0
   12.2518   -7.5425   -4.1485 O   0  0  0  0  0
   11.1887   -7.0076   -4.9361 C   0  0  0  0  0
   11.6542   -5.7792   -5.7135 C   0  0  0  0  0
    4.8333    0.7645   -3.0566 C   0  0  0  0  0
    4.1285   -0.0448   -4.2056 C   0  0  0  0  0
    4.3379    0.5446   -5.6018 C   0  0  0  0  0
    4.5749   -1.5131   -4.2608 C   0  0  0  0  0
    4.3870    2.1694   -3.0242 N   0  0  0  0  0
    4.8560    3.2964   -3.6249 C   0  0  0  0  0
    4.2359    4.3437   -3.4337 O   0  0  0  0  0
    6.0933    3.2435   -4.5317 C   0  0  0  0  0
    6.4641    4.5942   -5.0082 N   0  0  0  0  0
    7.2733    5.3050   -4.0276 C   0  0  0  0  0
    0.8021    0.5261    0.0358 H   0  0  0  0  0
    1.1460   -0.5360    1.4009 H   0  0  0  0  0
    0.7620   -1.2422   -0.1862 H   0  0  0  0  0
    2.3703    0.5376   -1.9362 H   0  0  0  0  0
    5.7488   -1.4268    1.0767 H   0  0  0  0  0
    3.4047   -1.4272    1.7234 H   0  0  0  0  0
    7.0313   -1.5051   -2.9470 H   0  0  0  0  0
    6.5803   -2.5200   -1.5696 H   0  0  0  0  0
    8.8106   -2.5761   -0.7458 H   0  0  0  0  0
    8.9325   -2.7576   -2.4819 H   0  0  0  0  0
    9.9371    0.2377    0.0488 H   0  0  0  0  0
    9.2097    1.1116   -1.3082 H   0  0  0  0  0
    7.8512   -0.7965    0.6546 H   0  0  0  0  0
    7.4766    0.9105    0.3583 H   0  0  0  0  0
   12.3377   -1.4456   -3.5892 H   0  0  0  0  0
   10.8380   -3.4266   -2.0079 H   0  0  0  0  0
   12.4744   -3.3471   -2.5070 H   0  0  0  0  0
   10.1342   -3.5951   -5.8663 H   0  0  0  0  0
    9.1396   -3.4643   -4.4678 H   0  0  0  0  0
    9.5177   -1.2409   -4.4835 H   0  0  0  0  0
   10.1608   -2.2455   -7.3997 H   0  0  0  0  0
   11.2525   -1.1268   -9.2611 H   0  0  0  0  0
   13.2039    1.5681   -6.5461 H   0  0  0  0  0
   12.1302    0.4726   -4.6571 H   0  0  0  0  0
   12.6669   -3.8885   -5.3620 H   0  0  0  0  0
   13.7544   -4.6830   -3.2006 H   0  0  0  0  0
   14.0812   -5.6790   -4.5931 H   0  0  0  0  0
   13.5459   -7.0776   -2.6392 H   0  0  0  0  0
   11.9467   -6.3453   -2.4854 H   0  0  0  0  0
   10.8759   -7.7892   -5.6363 H   0  0  0  0  0
   10.3305   -6.7857   -4.2913 H   0  0  0  0  0
   12.4743   -6.0770   -6.3804 H   0  0  0  0  0
   10.8473   -5.4328   -6.3646 H   0  0  0  0  0
    5.9132    0.7691   -3.2334 H   0  0  0  0  0
    3.0450   -0.0409   -4.0324 H   0  0  0  0  0
    5.4020    0.5918   -5.8540 H   0  0  0  0  0
    3.8965    1.5413   -5.6845 H   0  0  0  0  0
    3.8520   -0.0773   -6.3622 H   0  0  0  0  0
    5.6215   -1.5942   -4.5705 H   0  0  0  0  0
    3.9796   -2.0663   -4.9960 H   0  0  0  0  0
    4.4507   -2.0235   -3.3021 H   0  0  0  0  0
    3.5942    2.3832   -2.4354 H   0  0  0  0  0
    5.8355    2.6774   -5.4247 H   0  0  0  0  0
    6.9272    2.7454   -4.0301 H   0  0  0  0  0
    5.5894    5.1166   -5.1279 H   0  0  0  0  0
    8.2388    4.8086   -3.8888 H   0  0  0  0  0
    6.7702    5.3934   -3.0599 H   0  0  0  0  0
    7.4741    6.3166   -4.3940 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 48  1  0  0  0
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  8 13  1  0  0  0
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  9 10  1  0  0  0
  9 50  1  0  0  0
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 31 32  1  0  0  0
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 38 39  1  0  0  0
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 41 42  1  0  0  0
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 43 91  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL402017

>  <PubChem CID>
44456137

>  <Formula>
C34H48ClN5O3

>  <Molecular Weight>
610.240000

>  <IUPAC Name>
N-[(1S)-1-[2-[4-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-2-(methylamino)acetamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(C=C1)N2CCN(CC2)C(=O)C3CN(CC3C4=CC=C(C=C4)Cl)C5CCOCC5)C(C(C)C)NC(=O)CNC

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)N2CCN(CC2)C(=O)[C@@H]3CN(C[C@H]3C4=CC=C(C=C4)Cl)C5CCOCC5)[C@H](C(C)C)NC(=O)CNC

>  <InChI Std. ID>
InChI=1S/C34H48ClN5O3/c1-23(2)33(37-32(41)20-36-4)28-19-24(3)5-10-31(28)38-13-15-39(16-14-38)34(42)30-22-40(27-11-17-43-18-12-27)21-29(30)25-6-8-26(35)9-7-25/h5-10,19,23,27,29-30,33,36H,11-18,20-22H2,1-4H3,(H,37,41)/t29-,30+,33-/m0/s1

>  <InChI Key>
AFYRPFJWRJINKI-VATRQPNGSA-N

