
 CHEMBL2111546

 83 87  0  0  0  0  0  0  0  0999 V2000
    0.5481    5.6380   -1.4686 C   0  0  0  0  0
    1.4541    4.4485   -1.7968 C   0  0  0  0  0
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    4.5686    5.3286   -0.2739 N   0  0  0  0  0
    5.7211    6.2132   -0.2225 C   0  0  0  0  0
    5.3672    7.6058    0.3194 C   0  0  0  0  0
    6.5353    8.5503    0.3535 C   0  0  0  0  0
    7.3515    8.7775    1.4446 C   0  0  0  0  0
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    8.1071   10.1111   -0.2001 C   0  0  0  0  0
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   12.0194    6.7362    4.4301 C   0  0  0  0  0
   11.2855    7.6742    5.1865 C   0  0  0  0  0
   11.8089    8.3145    6.3264 C   0  0  0  0  0
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    9.9045    9.8696    6.4986 C   0  0  0  0  0
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    0.3056    5.6602   -0.3991 H   0  0  0  0  0
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    2.5731    3.6410   -3.4842 H   0  0  0  0  0
    4.4101    4.7065    0.5109 H   0  0  0  0  0
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    7.3435    8.3534    2.4404 H   0  0  0  0  0
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    9.6484   11.6070   -0.5382 H   0  0  0  0  0
    8.9106   12.0178   -2.8786 H   0  0  0  0  0
    7.0028   10.7697   -3.8292 H   0  0  0  0  0
    5.7724    9.1064   -2.4628 H   0  0  0  0  0
    7.6521    4.7738   -1.0194 H   0  0  0  0  0
    9.5237    3.8832   -0.1884 H   0  0  0  0  0
    7.5900    2.8053    1.9215 H   0  0  0  0  0
    7.8212    2.1529    0.3020 H   0  0  0  0  0
   10.2022    1.7083    0.7568 H   0  0  0  0  0
    9.1960    0.9112    1.9638 H   0  0  0  0  0
   11.2013    2.0814    2.9285 H   0  0  0  0  0
    9.6750    2.6311    3.6217 H   0  0  0  0  0
    8.8428    5.0696    2.5686 H   0  0  0  0  0
   10.9915    5.8670    0.5172 H   0  0  0  0  0
    9.4420    6.7120    0.7031 H   0  0  0  0  0
   10.2519    7.8494    4.9049 H   0  0  0  0  0
   13.6244    8.4408    7.5153 H   0  0  0  0  0
   14.9168    6.8649    6.1943 H   0  0  0  0  0
   13.9326    5.7375    4.2443 H   0  0  0  0  0
    9.1374    9.1735    6.1440 H   0  0  0  0  0
   10.2444   10.4973    5.6677 H   0  0  0  0  0
    9.4008   10.5219    7.2213 H   0  0  0  0  0
   12.4050   10.5166    7.9878 H   0  0  0  0  0
   12.0318    9.0717    8.9784 H   0  0  0  0  0
   10.8672   10.3708    8.8510 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2111546

>  <PubChem CID>
11072015

>  <Formula>
C32H40N6O5

>  <Molecular Weight>
588.709000

>  <IUPAC Name>
tert-butyl N-[(2S)-1-[[(4aR,5S)-2-[3-(dimethylamino)phenyl]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

>  <XlogP>
3.700

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC3CCCN4C3CC(=O)N(C4=O)C5=CC(=CC=C5)N(C)C

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

>  <InChI Std. ID>
InChI=1S/C32H40N6O5/c1-32(2,3)43-30(41)35-26(16-20-19-33-24-13-7-6-12-23(20)24)29(40)34-25-14-9-15-37-27(25)18-28(39)38(31(37)42)22-11-8-10-21(17-22)36(4)5/h6-8,10-13,17,19,25-27,33H,9,14-16,18H2,1-5H3,(H,34,40)(H,35,41)/t25-,26-,27+/m0/s1

>  <InChI Key>
CQERODVQPASAAN-GMQQYTKMSA-N

