
 CHEMBL3337865

 86 96  0  0  0  0  0  0  0  0999 V2000
   10.0475    6.1400   -1.4533 C   0  0  0  0  0
    9.7162    4.8317   -0.7464 C   0  0  0  0  0
    8.2017    4.6185   -0.5963 C   0  0  0  0  0
    7.8335    3.0828   -0.2821 C   0  0  0  0  0
    7.1464    2.7238    1.0127 N   0  0  0  0  0
    8.0682    2.3710    2.0998 C   0  0  0  0  0
    8.1482    3.5462    3.0711 C   0  0  0  0  0
    6.7869    4.2869    2.9211 C   0  0  0  0  0
    6.1861    3.7343    1.5790 C   0  0  0  0  0
    6.0835    4.8843    0.5777 C   0  0  0  0  0
    7.5373    5.4279    0.5401 C   0  0  0  0  0
    7.7660    6.3468    1.7494 C   0  0  0  0  0
    8.8092    7.1760    1.8475 C   0  0  0  0  0
    9.1224    7.9728    2.9138 N   0  0  0  0  0
    8.3241    9.1656    3.2214 C   0  0  0  0  0
    7.2909    8.8620    4.3971 C   0  0  0  0  0
    6.8503    7.6407    4.7657 C   0  0  0  0  0
    7.0327    6.3325    4.3156 N   0  0  0  0  0
    6.8378    5.8917    2.9051 C   0  0  0  0  0
    6.3830    5.2402    5.0320 C   0  0  0  0  0
    6.0765    5.1994    6.3885 C   0  0  0  0  0
    5.4391    4.0695    6.9133 C   0  0  0  0  0
    5.1202    2.9799    6.0917 C   0  0  0  0  0
    5.4583    2.9925    4.7394 C   0  0  0  0  0
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    6.8863   10.0797    5.3731 C   0  0  0  0  0
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    8.7638   11.2130    4.5380 C   0  0  0  0  0
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    8.6155   12.5890    2.7145 C   0  0  0  0  0
    8.4068   12.5929    4.1979 N   0  0  0  0  0
    6.9432   12.7177    4.6091 C   0  0  0  0  0
    6.0712   11.3314    4.7082 C   0  0  0  0  0
    4.7501   11.5623    5.4628 C   0  0  0  0  0
    3.8883   12.6621    4.8575 C   0  0  0  0  0
   10.6310    9.5577    3.7976 C   0  0  0  0  0
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   12.8744    9.0396    4.4308 C   0  0  0  0  0
   12.6985    7.7276    3.9671 C   0  0  0  0  0
   11.4764    7.3264    3.4221 C   0  0  0  0  0
   10.4396    8.2450    3.3533 C   0  0  0  0  0
    9.4129    6.9662   -1.1224 H   0  0  0  0  0
    9.9107    6.0348   -2.5344 H   0  0  0  0  0
   11.0921    6.4128   -1.2728 H   0  0  0  0  0
   10.2064    4.8044    0.2338 H   0  0  0  0  0
   10.1512    4.0147   -1.3346 H   0  0  0  0  0
    7.7268    4.8851   -1.5509 H   0  0  0  0  0
    7.1343    2.7738   -1.0724 H   0  0  0  0  0
    8.7078    2.4386   -0.4354 H   0  0  0  0  0
    7.6483    1.5043    2.6244 H   0  0  0  0  0
    9.0626    2.0706    1.7513 H   0  0  0  0  0
    8.3442    3.1679    4.0828 H   0  0  0  0  0
    9.0081    4.1822    2.8339 H   0  0  0  0  0
    5.2110    3.2616    1.7343 H   0  0  0  0  0
    5.3424    5.6394    0.8596 H   0  0  0  0  0
    5.7283    4.5363   -0.4016 H   0  0  0  0  0
    8.1836    4.7955    1.1440 H   0  0  0  0  0
    9.5369    7.2634    1.0484 H   0  0  0  0  0
    7.7178    9.4621    2.3509 H   0  0  0  0  0
    6.2100    7.6394    5.6443 H   0  0  0  0  0
    5.8357    6.2787    2.6606 H   0  0  0  0  0
    6.3470    6.0108    7.0550 H   0  0  0  0  0
    5.2055    4.0300    7.9744 H   0  0  0  0  0
    4.6446    2.1021    6.5230 H   0  0  0  0  0
    5.2824    2.1182    4.1204 H   0  0  0  0  0
    6.3331    9.7032    6.2411 H   0  0  0  0  0
    8.1444   11.3620    6.6242 H   0  0  0  0  0
    8.9062    9.8263    6.2170 H   0  0  0  0  0
    7.9069   10.9948    3.9336 H   0  0  0  0  0
    9.4003   10.9986    1.3884 H   0  0  0  0  0
   10.6155   11.8027    2.3957 H   0  0  0  0  0
    9.0319   13.5462    2.3856 H   0  0  0  0  0
    7.6724   12.4245    2.1778 H   0  0  0  0  0
    6.4409   13.4282    3.9422 H   0  0  0  0  0
    6.9432   13.1756    5.6066 H   0  0  0  0  0
    5.8090   11.0426    3.6791 H   0  0  0  0  0
    4.9568   11.8045    6.5117 H   0  0  0  0  0
    4.1728   10.6295    5.4574 H   0  0  0  0  0
    4.3452   13.6467    4.9932 H   0  0  0  0  0
    2.9090   12.6849    5.3453 H   0  0  0  0  0
    3.7305   12.4979    3.7872 H   0  0  0  0  0
   11.9803   10.9903    4.6831 H   0  0  0  0  0
   13.8295    9.3334    4.8596 H   0  0  0  0  0
   13.5120    7.0117    4.0469 H   0  0  0  0  0
   11.3273    6.3012    3.0989 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3337865

>  <PubChem CID>
118714977

>  <Formula>
C38H44N4

>  <Molecular Weight>
556.798000

>  <IUPAC Name>


>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1CN2CCC34C2CC1C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CCN1CC9CC)C1=CC=CC=C16

>  <Isomeric SMILES>
CC[C@H]1[C@H]2/C/3=C/N4C5=CC=CC=C5[C@@]67[C@@H]4/C(=C\N8[C@@H]3[C@]9(C3=CC=CC=C83)[C@H](C2)N(C1)CC9)/[C@@H]1[C@@H](CN([C@H]6C1)CC7)CC

>  <InChI Std. ID>
InChI=1S/C38H44N4/c1-3-23-19-39-15-13-37-29-9-5-8-12-32(29)42-22-28-26-18-34-38(14-16-40(34)20-24(26)4-2)30-10-6-7-11-31(30)41(36(28)38)21-27(35(37)42)25(23)17-33(37)39/h5-12,21-26,33-36H,3-4,13-20H2,1-2H3/b27-21-,28-22-/t23-,24-,25+,26+,33+,34+,35+,36+,37-,38-/m1/s1

>  <InChI Key>
KBVQIFPNHGTIQV-NILLWRJDSA-N

