
 CHEMBL432188

 68 71  0  0  0  0  0  0  0  0999 V2000
   14.1307    4.5329   -7.1275 C   0  0  0  0  0
   13.4221    5.5322   -6.2167 C   0  0  0  0  0
   12.7203    6.6103   -7.0370 C   0  0  0  0  0
   12.4467    4.8552   -5.3737 N   0  0  0  0  0
   12.7787    4.3433   -4.1314 C   0  0  0  0  0
   13.8952    4.4448   -3.6460 O   0  0  0  0  0
   11.6719    3.7662   -3.5502 N   0  0  0  0  0
   11.5649    3.1341   -2.2984 C   0  0  0  0  0
   12.6167    2.9491   -1.4069 C   0  0  0  0  0
   12.3994    2.2811   -0.1955 C   0  0  0  0  0
   11.1352    1.7786    0.1261 C   0  0  0  0  0
   10.0649    1.9592   -0.7537 C   0  0  0  0  0
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    8.6807    1.4198   -0.4474 C   0  0  0  0  0
    8.4835    0.0110   -0.8677 N   0  0  0  0  0
    8.7945   -1.0305    0.0794 C   0  0  0  0  0
    8.6630   -0.7864    1.4637 C   0  0  0  0  0
    9.0052   -1.7363    2.4332 C   0  0  0  0  0
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    9.6161   -3.2539    0.6939 C   0  0  0  0  0
    9.2746   -2.3005   -0.2938 C   0  0  0  0  0
    9.4152   -2.7376   -1.7234 C   0  0  0  0  0
    8.0245   -2.7827   -2.3158 C   0  0  0  0  0
    7.6167   -1.4301   -2.8599 C   0  0  0  0  0
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    8.1632    0.8525   -2.9737 O   0  0  0  0  0
    6.1570   -1.3365   -3.0165 N   0  0  0  0  0
    5.4372   -0.6241   -3.9393 C   0  0  0  0  0
    4.2539   -0.9153   -4.0865 O   0  0  0  0  0
    6.1205    0.3621   -4.5918 N   0  0  0  0  0
    5.6513    1.2434   -5.5836 C   0  0  0  0  0
    4.4378    1.0915   -6.2554 C   0  0  0  0  0
    4.0412    2.0285   -7.2169 C   0  0  0  0  0
    4.8646    3.1125   -7.5047 C   0  0  0  0  0
    6.0810    3.2703   -6.8561 C   0  0  0  0  0
    6.4746    2.3339   -5.8998 C   0  0  0  0  0
    4.5104    4.0532   -8.4259 O   0  0  0  0  0
   14.6470    3.7654   -6.5420 H   0  0  0  0  0
   14.8721    5.0365   -7.7563 H   0  0  0  0  0
   13.4180    4.0221   -7.7847 H   0  0  0  0  0
   14.1685    6.0112   -5.5725 H   0  0  0  0  0
   11.9475    6.1800   -7.6836 H   0  0  0  0  0
   13.4333    7.1515   -7.6672 H   0  0  0  0  0
   12.2297    7.3363   -6.3786 H   0  0  0  0  0
   11.6705    4.4201   -5.8481 H   0  0  0  0  0
   10.8143    3.8616   -4.0700 H   0  0  0  0  0
   13.6160    3.3137   -1.6251 H   0  0  0  0  0
   13.2274    2.1479    0.4970 H   0  0  0  0  0
   10.9973    1.2521    1.0673 H   0  0  0  0  0
    9.4649    2.8137   -2.6354 H   0  0  0  0  0
    7.9352    2.0430   -0.9619 H   0  0  0  0  0
    8.4541    1.5923    0.6057 H   0  0  0  0  0
    8.2488    0.1387    1.8502 H   0  0  0  0  0
    8.8832   -1.5040    3.4885 H   0  0  0  0  0
    9.7496   -3.7200    2.7918 H   0  0  0  0  0
    9.9807   -4.2391    0.4048 H   0  0  0  0  0
   10.0988   -2.0778   -2.2700 H   0  0  0  0  0
    9.8553   -3.7412   -1.7765 H   0  0  0  0  0
    8.0073   -3.5039   -3.1443 H   0  0  0  0  0
    7.2914   -3.1584   -1.5889 H   0  0  0  0  0
    8.0265   -1.4022   -3.8819 H   0  0  0  0  0
    5.5822   -2.0330   -2.5586 H   0  0  0  0  0
    6.9941    0.6439   -4.1575 H   0  0  0  0  0
    3.7810    0.2519   -6.0504 H   0  0  0  0  0
    3.0906    1.8928   -7.7225 H   0  0  0  0  0
    6.7156    4.1199   -7.0877 H   0  0  0  0  0
    7.4254    2.4726   -5.3926 H   0  0  0  0  0
    3.6286    3.8305   -8.7674 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
 10 11  2  0  0  0
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 11 49  1  0  0  0
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 15 16  1  0  0  0
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 16 17  2  0  0  0
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 17 53  1  0  0  0
 18 19  2  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
 22 23  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
 24 27  1  0  0  0
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 25 26  2  0  0  0
 27 28  1  0  0  0
 27 62  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 33 34  2  0  0  0
 33 65  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 66  1  0  0  0
 36 67  1  0  0  0
 37 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL432188

>  <PubChem CID>
10696766

>  <Formula>
C28H31N5O4

>  <Molecular Weight>
501.587000

>  <IUPAC Name>
1-(4-hydroxyphenyl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)NC(=O)NC1=CC=CC(=C1)CN2C3=CC=CC=C3CCC(C2=O)NC(=O)NC4=CC=C(C=C4)O

>  <Isomeric SMILES>
CC(C)NC(=O)NC1=CC=CC(=C1)CN2C3=CC=CC=C3CCC(C2=O)NC(=O)NC4=CC=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C28H31N5O4/c1-18(2)29-27(36)31-22-8-5-6-19(16-22)17-33-25-9-4-3-7-20(25)10-15-24(26(33)35)32-28(37)30-21-11-13-23(34)14-12-21/h3-9,11-14,16,18,24,34H,10,15,17H2,1-2H3,(H2,29,31,36)(H2,30,32,37)

>  <InChI Key>
ARTQOMSJVZBAAA-UHFFFAOYSA-N

