
 CHEMBL476240

 81 85  0  0  0  0  0  0  0  0999 V2000
    4.6377    1.9277   -2.1974 C   0  0  0  0  0
    5.5373    3.1683   -2.2241 C   0  0  0  0  0
    4.8576    4.4199   -2.7546 C   0  0  0  0  0
    3.4988    4.6997   -2.5405 C   0  0  0  0  0
    2.9335    5.8903   -3.0056 C   0  0  0  0  0
    3.7188    6.8222   -3.6799 C   0  0  0  0  0
    5.0713    6.5669   -3.8888 C   0  0  0  0  0
    5.6368    5.3776   -3.4265 C   0  0  0  0  0
    6.0617    3.4503   -0.8982 N   0  0  0  0  0
    7.1367    2.7738   -0.3623 C   0  0  0  0  0
    7.7393    1.8925   -0.9729 O   0  0  0  0  0
    7.4622    3.1564    1.1054 C   0  0  0  0  0
    6.7023    2.2406    2.0916 C   0  0  0  0  0
    5.1747    2.3499    1.9963 C   0  0  0  0  0
    4.4361    1.5338    3.0665 C   0  0  0  0  0
    4.7339    0.0311    3.0728 C   0  0  0  0  0
    4.4285   -0.5913    1.7917 N   0  0  0  0  0
    8.9291    3.1386    1.3276 N   0  0  0  0  0
    9.6200    1.8503    1.2688 C   0  0  0  0  0
   10.4959    1.6933    2.4684 C   0  0  0  0  0
   11.3940    2.5749    3.0503 C   0  0  0  0  0
   11.6185    3.9965    2.6417 C   0  0  0  0  0
   11.1844    4.2822    1.2021 C   0  0  0  0  0
    9.6328    4.3341    1.1189 C   0  0  0  0  0
    9.0483    5.4123    0.9500 O   0  0  0  0  0
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   16.3629    7.9839   -1.6202 C   0  0  0  0  0
   16.7857    6.9602   -2.4637 C   0  0  0  0  0
   15.8972    5.9502   -2.8182 C   0  0  0  0  0
   14.5883    5.9630   -2.3306 C   0  0  0  0  0
   12.1002    1.8571    4.0647 C   0  0  0  0  0
   13.1646    2.1760    4.9326 C   0  0  0  0  0
   13.6646    1.1971    5.7989 C   0  0  0  0  0
   13.1072   -0.0788    5.8236 C   0  0  0  0  0
   12.0411   -0.4151    4.9843 C   0  0  0  0  0
   11.5674    0.5702    4.1090 C   0  0  0  0  0
   10.5730    0.5093    3.1607 N   0  0  0  0  0
    5.2122    1.0376   -1.9189 H   0  0  0  0  0
    4.1885    1.7438   -3.1797 H   0  0  0  0  0
    3.8295    2.0222   -1.4637 H   0  0  0  0  0
    6.3834    2.9291   -2.8817 H   0  0  0  0  0
    2.8608    4.0019   -2.0047 H   0  0  0  0  0
    1.8789    6.0928   -2.8362 H   0  0  0  0  0
    3.2791    7.7496   -4.0368 H   0  0  0  0  0
    5.6902    7.2953   -4.4063 H   0  0  0  0  0
    6.7000    5.2018   -3.5850 H   0  0  0  0  0
    5.6417    4.2113   -0.3804 H   0  0  0  0  0
    7.1082    4.1812    1.2702 H   0  0  0  0  0
    7.0162    2.4861    3.1138 H   0  0  0  0  0
    6.9772    1.1962    1.9180 H   0  0  0  0  0
    4.8350    2.0187    1.0093 H   0  0  0  0  0
    4.8776    3.4008    2.0954 H   0  0  0  0  0
    3.3569    1.6834    2.9283 H   0  0  0  0  0
    4.6795    1.9408    4.0554 H   0  0  0  0  0
    4.1368   -0.4501    3.8554 H   0  0  0  0  0
    5.7844   -0.1488    3.3208 H   0  0  0  0  0
    3.4311   -0.5051    1.5954 H   0  0  0  0  0
    4.6189   -1.5917    1.8442 H   0  0  0  0  0
   10.2188    1.8060    0.3525 H   0  0  0  0  0
    8.9082    1.0232    1.2206 H   0  0  0  0  0
   12.6859    4.2292    2.7486 H   0  0  0  0  0
   11.0828    4.6541    3.3393 H   0  0  0  0  0
   11.5522    3.5006    0.5304 H   0  0  0  0  0
   11.5126    6.3818    1.2508 H   0  0  0  0  0
   12.6810    7.6972   -0.0766 H   0  0  0  0  0
   12.0927    7.5125   -1.7255 H   0  0  0  0  0
   14.7476    8.8120   -0.4779 H   0  0  0  0  0
   17.0507    8.7825   -1.3516 H   0  0  0  0  0
   17.7998    6.9532   -2.8506 H   0  0  0  0  0
   16.2166    5.1514   -3.4839 H   0  0  0  0  0
   13.9168    5.1674   -2.6497 H   0  0  0  0  0
   13.6144    3.1642    4.9151 H   0  0  0  0  0
   14.5013    1.4351    6.4515 H   0  0  0  0  0
   13.5119   -0.8275    6.5007 H   0  0  0  0  0
   11.6135   -1.4121    5.0025 H   0  0  0  0  0
   10.0263   -0.3177    2.9651 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  5  6  2  0  0  0
  5 48  1  0  0  0
  6  7  1  0  0  0
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  7  8  2  0  0  0
  7 50  1  0  0  0
  8 51  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
 10 12  1  0  0  0
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 12 18  1  0  0  0
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 18 19  1  0  0  0
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 20 21  2  0  0  0
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 24 25  2  0  0  0
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 31 32  1  0  0  0
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 36 41  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
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 38 39  2  0  0  0
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 40 80  1  0  0  0
 41 42  1  0  0  0
 42 81  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL476240

>  <PubChem CID>
25188218

>  <Formula>
C34H39N5O3

>  <Molecular Weight>
565.718000

>  <IUPAC Name>
(2S)-6-amino-2-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-N-[(1R)-1-phenylethyl]hexanamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1=CC=CC=C1)NC(=O)C(CCCCN)N2CC3=C(CC(C2=O)NC(=O)CC4=CC=CC=C4)C5=CC=CC=C5N3

>  <Isomeric SMILES>
C[C@H](C1=CC=CC=C1)NC(=O)[C@H](CCCCN)N2CC3=C(C[C@H](C2=O)NC(=O)CC4=CC=CC=C4)C5=CC=CC=C5N3

>  <InChI Std. ID>
InChI=1S/C34H39N5O3/c1-23(25-14-6-3-7-15-25)36-33(41)31(18-10-11-19-35)39-22-30-27(26-16-8-9-17-28(26)37-30)21-29(34(39)42)38-32(40)20-24-12-4-2-5-13-24/h2-9,12-17,23,29,31,37H,10-11,18-22,35H2,1H3,(H,36,41)(H,38,40)/t23-,29-,31+/m1/s1

>  <InChI Key>
CJQHVGHBOCFMAH-RUVNJYGYSA-N

