
 CHEMBL321656

 89 94  0  0  0  0  0  0  0  0999 V2000
    0.8802    3.1501    2.2403 C   0  0  0  0  0
    2.3146    2.8666    2.3552 N   0  0  0  0  0
    2.5762    1.4882    1.9329 C   0  0  0  0  0
    3.0791    3.8449    1.5604 C   0  0  0  0  0
    4.5991    3.7072    1.7063 C   0  0  0  0  0
    5.3146    4.8254    0.9513 C   0  0  0  0  0
    6.7539    4.6908    1.0347 N   0  0  0  0  0
    7.4592    3.9130    0.1517 C   0  0  0  0  0
    6.9564    3.2953   -0.7790 O   0  0  0  0  0
    8.9097    3.8150    0.4320 C   0  0  0  0  0
    9.6764    4.6644    1.1311 C   0  0  0  0  0
   11.1317    4.2344    1.1528 C   0  0  0  0  0
   11.0031    2.7686    0.6648 C   0  0  0  0  0
    9.7120    2.6990   -0.1524 C   0  0  0  0  0
   11.6527    4.3232    2.5982 C   0  0  0  0  0
   13.0923    3.8583    2.7534 C   0  0  0  0  0
   14.0539    4.8039    2.1798 N   0  0  0  0  0
   14.3603    4.5900    0.8158 C   0  0  0  0  0
   15.6707    4.2682    0.4354 C   0  0  0  0  0
   15.9884    4.0783   -0.9085 C   0  0  0  0  0
   14.9986    4.1995   -1.8786 C   0  0  0  0  0
   13.6883    4.5017   -1.5058 C   0  0  0  0  0
   13.3462    4.6922   -0.1555 C   0  0  0  0  0
   11.9346    5.1325    0.1811 C   0  0  0  0  0
   14.7175    5.6807    3.0527 C   0  0  0  0  0
   14.4692    5.6955    4.2617 O   0  0  0  0  0
   15.7415    6.6591    2.5771 C   0  0  0  0  0
   15.7023    7.3149    1.3421 C   0  0  0  0  0
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   17.7827    8.4752    1.8462 C   0  0  0  0  0
   17.7908    7.8711    3.1022 C   0  0  0  0  0
   16.7857    6.9672    3.4605 C   0  0  0  0  0
   18.7793    9.3739    1.4064 N   0  0  0  0  0
   19.7305   10.0004    2.1940 C   0  0  0  0  0
   19.8481    9.8915    3.4088 O   0  0  0  0  0
   20.6451   10.9348    1.4839 C   0  0  0  0  0
   20.0349   11.8755    0.6274 C   0  0  0  0  0
   20.7912   12.8468   -0.0208 C   0  0  0  0  0
   22.1629   12.8932    0.1831 C   0  0  0  0  0
   22.7755   11.9648    1.0284 C   0  0  0  0  0
   22.0458   10.9605    1.7132 C   0  0  0  0  0
   22.7906   10.0259    2.5969 C   0  0  0  0  0
   23.8039   10.4991    3.4552 C   0  0  0  0  0
   24.5489    9.6349    4.2650 C   0  0  0  0  0
   24.2827    8.2710    4.2527 C   0  0  0  0  0
   23.2824    7.7741    3.4230 C   0  0  0  0  0
   22.5563    8.6393    2.5940 C   0  0  0  0  0
    0.6552    4.1582    2.6061 H   0  0  0  0  0
    0.2983    2.4577    2.8590 H   0  0  0  0  0
    0.5252    3.0701    1.2062 H   0  0  0  0  0
    1.9322    0.7876    2.4770 H   0  0  0  0  0
    3.6030    1.1923    2.1695 H   0  0  0  0  0
    2.4067    1.3452    0.8597 H   0  0  0  0  0
    2.8043    4.8534    1.8975 H   0  0  0  0  0
    2.8046    3.7781    0.4993 H   0  0  0  0  0
    4.9381    2.7410    1.3158 H   0  0  0  0  0
    4.8818    3.7405    2.7661 H   0  0  0  0  0
    5.0590    5.8016    1.3764 H   0  0  0  0  0
    5.0180    4.8246   -0.1037 H   0  0  0  0  0
    7.2164    5.0428    1.8605 H   0  0  0  0  0
    9.3370    5.5824    1.5921 H   0  0  0  0  0
   10.9120    2.0841    1.5199 H   0  0  0  0  0
   11.8603    2.4196    0.0808 H   0  0  0  0  0
    9.9043    2.8793   -1.2156 H   0  0  0  0  0
    9.2294    1.7240   -0.0355 H   0  0  0  0  0
   11.0213    3.7074    3.2536 H   0  0  0  0  0
   11.5603    5.3533    2.9688 H   0  0  0  0  0
   13.2467    2.8674    2.3074 H   0  0  0  0  0
   13.3014    3.7301    3.8220 H   0  0  0  0  0
   16.4515    4.1545    1.1836 H   0  0  0  0  0
   17.0084    3.8379   -1.1969 H   0  0  0  0  0
   15.2460    4.0638   -2.9286 H   0  0  0  0  0
   12.9350    4.6062   -2.2848 H   0  0  0  0  0
   11.9912    6.1554    0.5810 H   0  0  0  0  0
   11.3709    5.2328   -0.7576 H   0  0  0  0  0
   14.8761    7.1622    0.6538 H   0  0  0  0  0
   16.6866    8.6516   -0.0145 H   0  0  0  0  0
   18.5792    8.0614    3.8259 H   0  0  0  0  0
   16.8226    6.5034    4.4456 H   0  0  0  0  0
   18.7560    9.6283    0.4288 H   0  0  0  0  0
   18.9550   11.8888    0.4983 H   0  0  0  0  0
   20.3096   13.5786   -0.6644 H   0  0  0  0  0
   22.7619   13.6584   -0.3038 H   0  0  0  0  0
   23.8557   12.0301    1.1539 H   0  0  0  0  0
   24.0236   11.5636    3.5104 H   0  0  0  0  0
   25.3280   10.0324    4.9101 H   0  0  0  0  0
   24.8474    7.5986    4.8928 H   0  0  0  0  0
   23.0595    6.7102    3.4211 H   0  0  0  0  0
   21.7929    8.2064    1.9531 H   0  0  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 51  1  0  0  0
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  4  5  1  0  0  0
  4 54  1  0  0  0
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  6  7  1  0  0  0
  6 58  1  0  0  0
  6 59  1  0  0  0
  7  8  1  0  0  0
  7 60  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 18 19  2  0  0  0
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 40 84  1  0  0  0
 41 42  1  0  0  0
 42 43  2  0  0  0
 42 47  1  0  0  0
 43 44  1  0  0  0
 43 85  1  0  0  0
 44 45  2  0  0  0
 44 86  1  0  0  0
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 46 47  2  0  0  0
 46 88  1  0  0  0
 47 89  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL321656

>  <PubChem CID>
44336784

>  <Formula>
C40H42N4O3

>  <Molecular Weight>
626.801000

>  <IUPAC Name>
N-[3-(dimethylamino)propyl]-1-[4-[(2-phenylbenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CCCNC(=O)C1=CC2(CC1)CCN(C3=CC=CC=C3C2)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6

>  <Isomeric SMILES>
CN(C)CCCNC(=O)C1=CC2(CC1)CCN(C3=CC=CC=C3C2)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C40H42N4O3/c1-43(2)25-10-24-41-37(45)32-21-22-40(28-32)23-26-44(36-16-9-6-13-31(36)27-40)39(47)30-17-19-33(20-18-30)42-38(46)35-15-8-7-14-34(35)29-11-4-3-5-12-29/h3-9,11-20,28H,10,21-27H2,1-2H3,(H,41,45)(H,42,46)

>  <InChI Key>
AZCBEWVFZCGQLB-UHFFFAOYSA-N

