
 CHEMBL339515

 68 71  0  0  0  0  0  0  0  0999 V2000
    2.3446    5.8918   -2.6907 C   0  0  0  0  0
    2.3041    4.7551   -1.6518 C   0  0  0  0  0
    2.0561    5.3768   -0.2734 C   0  0  0  0  0
    1.1496    3.8090   -2.0167 C   0  0  0  0  0
    3.5991    4.0558   -1.6899 N   0  0  0  0  0
    3.9444    2.9697   -0.9040 C   0  0  0  0  0
    3.2083    2.4584   -0.0648 O   0  0  0  0  0
    5.3765    2.4768   -1.1314 C   0  0  0  0  0
    6.2755    3.1133   -0.1585 N   0  0  0  0  0
    6.5018    2.5054    1.1291 C   0  0  0  0  0
    6.9518    3.2302    2.2565 C   0  0  0  0  0
    7.2287    2.5408    3.4674 C   0  0  0  0  0
    7.0580    1.1676    3.5768 C   0  0  0  0  0
    6.5906    0.4519    2.4922 C   0  0  0  0  0
    6.3088    1.1157    1.2916 C   0  0  0  0  0
    7.4165    0.3673    5.0540 Cl  0  0  0  0  0
    7.0782    4.7487    2.3222 C   0  0  0  0  0
    8.0928    5.2206    1.2757 C   0  0  0  0  0
    7.5220    5.2803   -0.1253 C   0  0  0  0  0
    7.2687    3.9003   -0.7408 C   0  0  0  0  0
    7.8202    3.5710   -1.7979 O   0  0  0  0  0
    8.4714    6.0025   -0.9879 N   0  0  0  0  0
    7.9903    6.8135   -1.9995 C   0  0  0  0  0
    6.7947    6.9982   -2.1824 O   0  0  0  0  0
    9.0350    7.3914   -2.6856 N   0  0  0  0  0
    8.9658    8.2919   -3.7655 C   0  0  0  0  0
    7.7769    8.6458   -4.4068 C   0  0  0  0  0
    7.7978    9.5526   -5.4674 C   0  0  0  0  0
    8.9989   10.1124   -5.9029 C   0  0  0  0  0
   10.1894    9.7608   -5.2719 C   0  0  0  0  0
   10.1714    8.8533   -4.2095 C   0  0  0  0  0
    6.3289    9.9859   -6.2527 Cl  0  0  0  0  0
    5.7602    5.5248    2.4208 C   0  0  0  0  0
    5.7226    6.9136    2.1928 C   0  0  0  0  0
    4.5368    7.6418    2.3269 C   0  0  0  0  0
    3.3682    7.0049    2.7282 C   0  0  0  0  0
    3.3858    5.6394    2.9901 C   0  0  0  0  0
    4.5673    4.9078    2.8379 C   0  0  0  0  0
    2.5227    5.5001   -3.6988 H   0  0  0  0  0
    3.1526    6.5995   -2.4695 H   0  0  0  0  0
    1.4035    6.4531   -2.7079 H   0  0  0  0  0
    2.8840    6.0385   -0.0001 H   0  0  0  0  0
    1.9628    4.6152    0.5067 H   0  0  0  0  0
    1.1345    5.9697   -0.2617 H   0  0  0  0  0
    1.3010    3.3679   -3.0084 H   0  0  0  0  0
    0.1920    4.3426   -2.0295 H   0  0  0  0  0
    1.0521    2.9844   -1.3037 H   0  0  0  0  0
    4.3499    4.5261   -2.1849 H   0  0  0  0  0
    5.6571    2.7486   -2.1567 H   0  0  0  0  0
    5.3949    1.3875   -1.1188 H   0  0  0  0  0
    7.5640    3.0921    4.3451 H   0  0  0  0  0
    6.4489   -0.6237    2.5587 H   0  0  0  0  0
    5.9802    0.4761    0.4800 H   0  0  0  0  0
    7.5667    4.9804    3.2819 H   0  0  0  0  0
    8.4580    6.2178    1.5565 H   0  0  0  0  0
    8.9820    4.5740    1.2931 H   0  0  0  0  0
    6.5695    5.8170   -0.1490 H   0  0  0  0  0
    9.2590    5.4387   -1.2825 H   0  0  0  0  0
    9.9470    7.2312   -2.2849 H   0  0  0  0  0
    6.8233    8.2291   -4.1015 H   0  0  0  0  0
    9.0104   10.8182   -6.7288 H   0  0  0  0  0
   11.1298   10.1929   -5.6049 H   0  0  0  0  0
   11.1142    8.5963   -3.7320 H   0  0  0  0  0
    6.6157    7.4600    1.8990 H   0  0  0  0  0
    4.5288    8.7085    2.1173 H   0  0  0  0  0
    2.4442    7.5675    2.8272 H   0  0  0  0  0
    2.4744    5.1322    3.2974 H   0  0  0  0  0
    4.5252    3.8421    3.0527 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  8 50  1  0  0  0
  9 10  1  0  0  0
  9 20  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 17  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 51  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
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 15 53  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
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 18 56  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 19 57  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
 30 62  1  0  0  0
 31 63  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 35 36  2  0  0  0
 35 65  1  0  0  0
 36 37  1  0  0  0
 36 66  1  0  0  0
 37 38  2  0  0  0
 37 67  1  0  0  0
 38 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL339515

>  <PubChem CID>
9985099

>  <Formula>
C29H30Cl2N4O3

>  <Molecular Weight>
553.484000

>  <IUPAC Name>
N-tert-butyl-2-[(3R,5R)-7-chloro-3-[(3-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)NC(=O)CN1C2=C(C=C(C=C2)Cl)C(CC(C1=O)NC(=O)NC3=CC(=CC=C3)Cl)C4=CC=CC=C4

>  <Isomeric SMILES>
CC(C)(C)NC(=O)CN1C2=C(C=C(C=C2)Cl)[C@H](C[C@H](C1=O)NC(=O)NC3=CC(=CC=C3)Cl)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C29H30Cl2N4O3/c1-29(2,3)34-26(36)17-35-25-13-12-20(31)15-23(25)22(18-8-5-4-6-9-18)16-24(27(35)37)33-28(38)32-21-11-7-10-19(30)14-21/h4-15,22,24H,16-17H2,1-3H3,(H,34,36)(H2,32,33,38)/t22-,24-/m1/s1

>  <InChI Key>
ALPLVUYDOOIUAE-ISKFKSNPSA-N

