
 CHEMBL133539

 80 84  0  0  0  0  0  0  0  0999 V2000
    5.3802   -1.9039   -0.4372 C   0  0  0  0  0
    6.6339   -1.1327   -0.0134 C   0  0  0  0  0
    7.1871   -1.6246    1.3281 C   0  0  0  0  0
    7.7145   -1.3133   -1.0897 C   0  0  0  0  0
    6.3869    0.2962    0.0059 O   0  0  0  0  0
    5.4865    0.8347    0.8563 C   0  0  0  0  0
    4.8017    0.2259    1.6654 O   0  0  0  0  0
    5.4085    2.1823    0.7188 N   0  0  0  0  0
    6.1879    3.0016   -0.2100 C   0  0  0  0  0
    5.5084    3.0909   -1.5848 C   0  0  0  0  0
    6.2981    3.8526   -2.6111 C   0  0  0  0  0
    6.4620    5.2240   -2.6417 C   0  0  0  0  0
    7.2514    5.5494   -3.7072 N   0  0  0  0  0
    7.5452    4.4233   -4.4359 C   0  0  0  0  0
    8.2657    4.2941   -5.6290 C   0  0  0  0  0
    8.3685    3.0187   -6.1878 C   0  0  0  0  0
    7.7862    1.9171   -5.5659 C   0  0  0  0  0
    7.0877    2.0611   -4.3591 C   0  0  0  0  0
    6.9558    3.3403   -3.7790 C   0  0  0  0  0
    6.2966    4.3804    0.4654 C   0  0  0  0  0
    5.3205    4.9549    0.9450 O   0  0  0  0  0
    7.5830    4.8766    0.5431 N   0  0  0  0  0
    7.8882    6.1728    1.1480 C   0  0  0  0  0
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    9.6450    7.4927    2.3559 N   0  0  0  0  0
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    9.2460    5.1575    3.0315 C   0  0  0  0  0
   10.5238    5.2498    3.8638 C   0  0  0  0  0
   10.8640    6.6255    4.2425 N   0  0  0  0  0
   10.9358    7.4555    3.0430 C   0  0  0  0  0
    9.9401    7.1489    5.2658 C   0  0  0  0  0
   10.2864    8.5330    5.7768 C   0  0  0  0  0
    9.6261    9.6592    5.2589 C   0  0  0  0  0
    9.9443   10.9399    5.7091 C   0  0  0  0  0
   10.9186   11.1085    6.6902 C   0  0  0  0  0
   11.5805    9.9983    7.2140 C   0  0  0  0  0
   11.2722    8.7160    6.7547 C   0  0  0  0  0
    4.9643   -1.4897   -1.3627 H   0  0  0  0  0
    4.5885   -1.8423    0.3155 H   0  0  0  0  0
    5.6000   -2.9647   -0.5973 H   0  0  0  0  0
    6.4306   -1.5928    2.1181 H   0  0  0  0  0
    8.0174   -0.9924    1.6624 H   0  0  0  0  0
    7.5424   -2.6583    1.2575 H   0  0  0  0  0
    7.3592   -0.9514   -2.0619 H   0  0  0  0  0
    8.0126   -2.3611   -1.1976 H   0  0  0  0  0
    8.6054   -0.7211   -0.8489 H   0  0  0  0  0
    4.7304    2.6481    1.3143 H   0  0  0  0  0
    7.1878    2.5623   -0.3077 H   0  0  0  0  0
    4.5204    3.5599   -1.4851 H   0  0  0  0  0
    5.3189    2.0761   -1.9575 H   0  0  0  0  0
    6.0751    5.9970   -1.9919 H   0  0  0  0  0
    7.5361    6.4859   -3.9587 H   0  0  0  0  0
    8.7114    5.1536   -6.1192 H   0  0  0  0  0
    8.9023    2.8885   -7.1266 H   0  0  0  0  0
    7.8662    0.9353   -6.0264 H   0  0  0  0  0
    6.6305    1.1926   -3.8942 H   0  0  0  0  0
    8.2955    4.4412   -0.0307 H   0  0  0  0  0
    7.1117    6.3951    1.8925 H   0  0  0  0  0
    8.4751    6.9817   -0.7760 H   0  0  0  0  0
    6.8199    7.3678   -0.3158 H   0  0  0  0  0
    7.5688    8.9786    1.3485 H   0  0  0  0  0
    8.3454    9.3408   -0.1911 H   0  0  0  0  0
    9.9306    9.4743    1.6930 H   0  0  0  0  0
   10.4302    8.2399    0.5302 H   0  0  0  0  0
   10.0295    5.8111    1.1358 H   0  0  0  0  0
    8.3726    5.3428    3.6694 H   0  0  0  0  0
    9.1431    4.1327    2.6546 H   0  0  0  0  0
   10.4387    4.6138    4.7534 H   0  0  0  0  0
   11.3574    4.8295    3.2853 H   0  0  0  0  0
   11.2708    8.4645    3.3091 H   0  0  0  0  0
   11.7216    7.0721    2.3761 H   0  0  0  0  0
    9.9572    6.4752    6.1337 H   0  0  0  0  0
    8.8970    7.1514    4.9256 H   0  0  0  0  0
    8.8681    9.5362    4.4877 H   0  0  0  0  0
    9.4324   11.8031    5.2928 H   0  0  0  0  0
   11.1640   12.1056    7.0453 H   0  0  0  0  0
   12.3403   10.1311    7.9794 H   0  0  0  0  0
   11.8016    7.8577    7.1616 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
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  1 42  1  0  0  0
  2  5  1  0  0  0
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  5  6  1  0  0  0
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  6  7  2  0  0  0
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  9 20  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
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 39 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL133539

>  <PubChem CID>
44355151

>  <Formula>
C31H41N5O3

>  <Molecular Weight>
531.701000

>  <IUPAC Name>
tert-butyl N-[1-[[(4aS,5R)-2-benzyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC3CCCN4C3CCN(C4)CC5=CC=CC=C5

>  <Isomeric SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N[C@@H]3CCCN4[C@H]3CCN(C4)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C31H41N5O3/c1-31(2,3)39-30(38)34-27(18-23-19-32-25-13-8-7-12-24(23)25)29(37)33-26-14-9-16-36-21-35(17-15-28(26)36)20-22-10-5-4-6-11-22/h4-8,10-13,19,26-28,32H,9,14-18,20-21H2,1-3H3,(H,33,37)(H,34,38)/t26-,27?,28+/m1/s1

>  <InChI Key>
CNIFEKSWYJQXLP-UNQNHFTRSA-N

