
 CHEMBL3798013

 64 67  0  0  0  0  0  0  0  0999 V2000
    4.2349   -1.1031   -1.5507 C   0  0  0  0  0
    4.4626   -0.6982   -0.0834 C   0  0  0  0  0
    3.1753   -1.0124    0.7006 C   0  0  0  0  0
    5.6358   -1.5210    0.4729 C   0  0  0  0  0
    4.7528    0.7423   -0.0435 N   0  0  0  0  0
    4.9830    1.4582    1.1202 C   0  0  0  0  0
    5.0262    0.9265    2.2296 O   0  0  0  0  0
    5.2614    2.9705    0.8896 C   0  0  0  0  0
    4.5999    3.9233    1.8848 C   0  0  0  0  0
    3.6809    3.5039    2.8503 C   0  0  0  0  0
    3.1172    4.4078    3.7618 C   0  0  0  0  0
    3.4324    5.7732    3.7571 C   0  0  0  0  0
    4.2973    6.1946    2.7336 C   0  0  0  0  0
    4.8679    5.2969    1.8164 C   0  0  0  0  0
    2.8858    6.6766    4.6821 N   0  0  0  0  0
    2.0299    6.1515    5.7463 C   0  0  0  0  0
    3.7302    7.8055    5.0766 C   0  0  0  0  0
    6.7288    3.1449    0.7762 N   0  0  0  0  0
    7.5503    3.1944    2.0022 C   0  0  0  0  0
    8.2024    1.8681    2.4140 C   0  0  0  0  0
    9.1210    1.2669    1.3954 C   0  0  0  0  0
    9.3731    1.7343    0.1169 C   0  0  0  0  0
    8.8142    2.9252   -0.5873 C   0  0  0  0  0
    7.2923    2.9056   -0.4780 C   0  0  0  0  0
    6.5974    2.6672   -1.4698 O   0  0  0  0  0
   10.2469    0.8647   -0.4853 N   0  0  0  0  0
   10.5488   -0.1749    0.3627 C   0  0  0  0  0
   11.3624   -1.2967    0.1637 C   0  0  0  0  0
   11.4734   -2.2116    1.2155 C   0  0  0  0  0
   10.7995   -2.0094    2.4173 C   0  0  0  0  0
    9.9912   -0.8821    2.5989 C   0  0  0  0  0
    9.8612    0.0540    1.5529 C   0  0  0  0  0
    5.1265   -0.9074   -2.1578 H   0  0  0  0  0
    3.4078   -0.5368   -1.9937 H   0  0  0  0  0
    3.9970   -2.1697   -1.6384 H   0  0  0  0  0
    2.3339   -0.4181    0.3253 H   0  0  0  0  0
    3.2765   -0.7917    1.7675 H   0  0  0  0  0
    2.9054   -2.0704    0.6124 H   0  0  0  0  0
    6.5649   -1.2916   -0.0607 H   0  0  0  0  0
    5.4446   -2.5953    0.3738 H   0  0  0  0  0
    5.8127   -1.3225    1.5346 H   0  0  0  0  0
    5.0971    1.1801   -0.8982 H   0  0  0  0  0
    4.8034    3.2267   -0.0761 H   0  0  0  0  0
    3.3812    2.4621    2.9388 H   0  0  0  0  0
    2.4317    3.9891    4.4918 H   0  0  0  0  0
    4.5407    7.2457    2.6125 H   0  0  0  0  0
    5.5343    5.6863    1.0487 H   0  0  0  0  0
    1.1704    5.6097    5.3356 H   0  0  0  0  0
    1.6120    6.9670    6.3474 H   0  0  0  0  0
    2.5925    5.4953    6.4204 H   0  0  0  0  0
    4.6904    7.4588    5.4755 H   0  0  0  0  0
    3.2451    8.4032    5.8570 H   0  0  0  0  0
    3.9058    8.4906    4.2416 H   0  0  0  0  0
    6.9469    3.5614    2.8374 H   0  0  0  0  0
    8.3290    3.9504    1.8444 H   0  0  0  0  0
    8.7771    2.0453    3.3320 H   0  0  0  0  0
    7.4339    1.1322    2.6649 H   0  0  0  0  0
    9.2102    3.8574   -0.1735 H   0  0  0  0  0
    9.0813    2.9135   -1.6509 H   0  0  0  0  0
   10.5989    0.9464   -1.4292 H   0  0  0  0  0
   11.8846   -1.4613   -0.7729 H   0  0  0  0  0
   12.0926   -3.0968    1.0911 H   0  0  0  0  0
   10.8952   -2.7345    3.2215 H   0  0  0  0  0
    9.4606   -0.7373    3.5355 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 18  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 29 30  2  0  0  0
 29 62  1  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
 31 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3798013

>  <PubChem CID>
127047903

>  <Formula>
C26H32N4O2

>  <Molecular Weight>
432.568000

>  <IUPAC Name>
N-tert-butyl-2-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,5,6-tetrahydroazepino[4,5-b]indol-3-yl)acetamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)NC(=O)C(C1=CC=C(C=C1)N(C)C)N2CCC3=C(CC2=O)NC4=CC=CC=C34

>  <Isomeric SMILES>
CC(C)(C)NC(=O)C(C1=CC=C(C=C1)N(C)C)N2CCC3=C(CC2=O)NC4=CC=CC=C34

>  <InChI Std. ID>
InChI=1S/C26H32N4O2/c1-26(2,3)28-25(32)24(17-10-12-18(13-11-17)29(4)5)30-15-14-20-19-8-6-7-9-21(19)27-22(20)16-23(30)31/h6-13,24,27H,14-16H2,1-5H3,(H,28,32)

>  <InChI Key>
KSNSXGYRGKSFRS-UHFFFAOYSA-N

