
 CHEMBL273215

 63 67  0  0  0  0  0  0  0  0999 V2000
    1.4520    1.0755    3.0781 C   0  0  0  0  0
    0.8562   -0.2955    3.3732 C   0  0  0  0  0
   -0.5123   -0.4714    2.7722 C   0  0  0  0  0
   -1.6261   -0.5230    3.6307 C   0  0  0  0  0
   -2.9041   -0.7437    3.1263 C   0  0  0  0  0
   -3.0832   -0.9190    1.7611 C   0  0  0  0  0
   -1.9857   -0.8648    0.8997 C   0  0  0  0  0
   -0.6899   -0.6290    1.3824 C   0  0  0  0  0
    0.4125   -0.5348    0.4677 N   0  0  0  0  0
    1.5048    0.3257    0.6509 C   0  0  0  0  0
    2.5910    0.1437    0.0919 O   0  0  0  0  0
    1.3346    1.5202    1.6158 C   0  0  0  0  0
    0.0957    2.2466    1.3227 N   0  0  0  0  0
   -0.1888    3.4821    1.8490 C   0  0  0  0  0
    0.5772    4.0963    2.5849 O   0  0  0  0  0
   -1.5152    4.0533    1.4087 C   0  0  0  0  0
   -1.2777    5.0717    0.3039 C   0  0  0  0  0
   -2.5346    5.6859   -0.1173 N   0  0  0  0  0
    0.5174   -1.5449   -0.5958 C   0  0  0  0  0
   -0.0640   -1.1128   -1.9263 C   0  0  0  0  0
   -1.1768   -1.7749   -2.4564 C   0  0  0  0  0
   -1.7474   -1.3597   -3.6635 C   0  0  0  0  0
   -1.2016   -0.3042   -4.4170 C   0  0  0  0  0
   -0.0484    0.3110   -3.9046 C   0  0  0  0  0
    0.5007   -0.0713   -2.6710 C   0  0  0  0  0
   -1.8111    0.0780   -5.7192 C   0  0  0  0  0
   -2.1436   -0.9690   -6.6170 C   0  0  0  0  0
   -2.7349   -0.7344   -7.8604 C   0  0  0  0  0
   -2.9969    0.5644   -8.2603 C   0  0  0  0  0
   -2.6667    1.6207   -7.4146 C   0  0  0  0  0
   -2.0836    1.4035   -6.1432 C   0  0  0  0  0
   -1.8178    2.5930   -5.3380 C   0  0  0  0  0
   -1.4357    3.7763   -5.8599 N   0  0  0  0  0
   -1.3563    4.5130   -4.7433 N   0  0  0  0  0
   -1.6582    3.8885   -3.6032 N   0  0  0  0  0
   -1.9760    2.6561   -3.9720 N   0  0  0  0  0
    0.9968    1.8165    3.7458 H   0  0  0  0  0
    2.5147    1.0350    3.3502 H   0  0  0  0  0
    1.5143   -1.0923    3.0026 H   0  0  0  0  0
    0.8221   -0.4398    4.4603 H   0  0  0  0  0
   -1.4989   -0.3948    4.7040 H   0  0  0  0  0
   -3.7581   -0.7784    3.7988 H   0  0  0  0  0
   -4.0803   -1.0806    1.3586 H   0  0  0  0  0
   -2.1848   -0.9476   -0.1617 H   0  0  0  0  0
    2.1432    2.2316    1.4047 H   0  0  0  0  0
   -0.5546    1.8333    0.6633 H   0  0  0  0  0
   -1.9918    4.5113    2.2840 H   0  0  0  0  0
   -2.1796    3.2520    1.0660 H   0  0  0  0  0
   -0.8077    4.5862   -0.5587 H   0  0  0  0  0
   -0.5899    5.8543    0.6455 H   0  0  0  0  0
   -2.9317    6.2170    0.6569 H   0  0  0  0  0
   -2.3455    6.3590   -0.8582 H   0  0  0  0  0
    0.0436   -2.4730   -0.2488 H   0  0  0  0  0
    1.5696   -1.8089   -0.7585 H   0  0  0  0  0
   -1.6271   -2.6116   -1.9253 H   0  0  0  0  0
   -2.6370   -1.8809   -4.0142 H   0  0  0  0  0
    0.4416    1.1104   -4.4577 H   0  0  0  0  0
    1.3849    0.4488   -2.3072 H   0  0  0  0  0
   -1.9300   -2.0031   -6.3483 H   0  0  0  0  0
   -2.9822   -1.5689   -8.5109 H   0  0  0  0  0
   -3.4547    0.7609   -9.2269 H   0  0  0  0  0
   -2.8798    2.6361   -7.7484 H   0  0  0  0  0
   -1.0848    5.4921   -4.7618 H   0  0  0  0  0
  1 12  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 60  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 32  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 35 36  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL273215

>  <PubChem CID>
44269135

>  <Formula>
C27H27N7O2

>  <Molecular Weight>
481.560000

>  <IUPAC Name>
3-amino-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC2=CC=CC=C2N(C(=O)C1NC(=O)CCN)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
C1CC2=CC=CC=C2N(C(=O)[C@@H]1NC(=O)CCN)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C27H27N7O2/c28-16-15-25(35)29-23-14-13-20-5-1-4-8-24(20)34(27(23)36)17-18-9-11-19(12-10-18)21-6-2-3-7-22(21)26-30-32-33-31-26/h1-12,23H,13-17,28H2,(H,29,35)(H,30,31,32,33)/t23-/m1/s1

>  <InChI Key>
UUUDDUUJPLBDON-HSZRJFAPSA-N

