
 CHEMBL3577310

 74 78  0  0  0  0  0  0  0  0999 V2000
   -1.5066   -0.2425    1.0131 C   0  0  0  0  0
   -0.8452    0.9687    1.1889 C   0  0  0  0  0
    0.5074    1.0861    0.8502 C   0  0  0  0  0
    1.2343   -0.0043    0.3380 C   0  0  0  0  0
    0.5402   -1.2187    0.1780 C   0  0  0  0  0
   -0.8147   -1.3368    0.5052 C   0  0  0  0  0
    2.6641    0.1223   -0.0316 C   0  0  0  0  0
    3.5555    0.9193    0.7090 C   0  0  0  0  0
    4.9034    1.0560    0.3423 C   0  0  0  0  0
    5.4143    0.3830   -0.7751 C   0  0  0  0  0
    4.5343   -0.4272   -1.5073 C   0  0  0  0  0
    3.1878   -0.5475   -1.1479 C   0  0  0  0  0
    6.8630    0.5823   -1.2191 C   0  0  0  0  0
    6.9419    1.6118   -2.3032 C   0  0  0  0  0
    6.8310    1.5348   -3.6789 C   0  0  0  0  0
    6.7952    2.8698   -4.1670 C   0  0  0  0  0
    6.9800    3.7320   -3.1024 C   0  0  0  0  0
    7.0591    2.9462   -1.9786 N   0  0  0  0  0
    7.0839    5.1611   -3.0493 C   0  0  0  0  0
    7.2428    5.8452   -2.0516 O   0  0  0  0  0
    6.9963    5.7155   -4.2743 O   0  0  0  0  0
    6.7254    0.3653   -4.4340 N   0  0  0  0  0
    7.2010   -0.8645   -3.9745 C   0  0  0  0  0
    6.8913   -1.9252   -4.5342 O   0  0  0  0  0
    8.1838   -0.9061   -2.7768 C   0  0  0  0  0
    7.4839   -0.7025   -1.5077 N   0  0  0  0  0
    9.4984   -0.1364   -3.0122 C   0  0  0  0  0
   10.5356   -0.3523   -1.9048 C   0  0  0  0  0
   11.8399    0.3842   -2.2246 C   0  0  0  0  0
   12.8691    0.2024   -1.1106 C   0  0  0  0  0
   14.0871    0.9385   -1.4256 N   0  0  0  0  0
    5.9215    0.3510   -5.6649 C   0  0  0  0  0
    4.4358    0.1401   -5.3457 C   0  0  0  0  0
    3.5743    0.1257   -6.5820 C   0  0  0  0  0
    3.3389   -1.0761   -7.2636 C   0  0  0  0  0
    2.5364   -1.0931   -8.4046 C   0  0  0  0  0
    1.9735    0.0895   -8.8680 C   0  0  0  0  0
    2.2026    1.2940   -8.2107 C   0  0  0  0  0
    3.0054    1.3113   -7.0680 C   0  0  0  0  0
    1.1917    0.0268   -9.9835 O   0  0  0  0  0
   -2.5586   -0.3333    1.2693 H   0  0  0  0  0
   -1.3812    1.8280    1.5833 H   0  0  0  0  0
    0.9854    2.0549    0.9766 H   0  0  0  0  0
    1.0535   -2.0999   -0.2013 H   0  0  0  0  0
   -1.3248   -2.2859    0.3631 H   0  0  0  0  0
    3.2090    1.4465    1.5955 H   0  0  0  0  0
    5.5448    1.6968    0.9421 H   0  0  0  0  0
    4.8889   -0.9743   -2.3772 H   0  0  0  0  0
    2.5485   -1.1672   -1.7734 H   0  0  0  0  0
    7.4159    0.9834   -0.3571 H   0  0  0  0  0
    6.7027    3.1879   -5.1976 H   0  0  0  0  0
    7.1557    3.3183   -1.0413 H   0  0  0  0  0
    7.0953    6.6730   -4.0997 H   0  0  0  0  0
    8.4881   -1.9634   -2.7422 H   0  0  0  0  0
    8.0524   -1.0007   -0.7214 H   0  0  0  0  0
    9.3380    0.9380   -3.1293 H   0  0  0  0  0
    9.9233   -0.4714   -3.9682 H   0  0  0  0  0
   10.7363   -1.4238   -1.7878 H   0  0  0  0  0
   10.1425    0.0146   -0.9497 H   0  0  0  0  0
   11.6302    1.4526   -2.3630 H   0  0  0  0  0
   12.2470    0.0104   -3.1727 H   0  0  0  0  0
   13.1068   -0.8593   -0.9830 H   0  0  0  0  0
   12.4660    0.5714   -0.1615 H   0  0  0  0  0
   14.4873    0.5871   -2.2949 H   0  0  0  0  0
   14.7842    0.7671   -0.7020 H   0  0  0  0  0
    6.2803   -0.4510   -6.3221 H   0  0  0  0  0
    6.0760    1.2816   -6.2215 H   0  0  0  0  0
    4.0784    0.9248   -4.6660 H   0  0  0  0  0
    4.2944   -0.8010   -4.7993 H   0  0  0  0  0
    3.7737   -2.0071   -6.9045 H   0  0  0  0  0
    2.3488   -2.0268   -8.9267 H   0  0  0  0  0
    1.7665    2.2217   -8.5665 H   0  0  0  0  0
    3.1775    2.2535   -6.5523 H   0  0  0  0  0
    0.8534    0.9171  -10.1721 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  4  2  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6 45  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
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 15 22  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
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 22 32  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
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 27 28  1  0  0  0
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 27 57  1  0  0  0
 28 29  1  0  0  0
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 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
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 31 64  1  0  0  0
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 32 33  1  0  0  0
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 33 34  1  0  0  0
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 33 69  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 70  1  0  0  0
 36 37  2  0  0  0
 36 71  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  2  0  0  0
 38 72  1  0  0  0
 39 73  1  0  0  0
 40 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577310

>  <PubChem CID>
122177634

>  <Formula>
C32H34N4O4

>  <Molecular Weight>
538.648000

>  <IUPAC Name>
(3S,5R)-3-(4-aminobutyl)-1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5-(4-phenylphenyl)-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylic acid

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)C3C4=C(C=C(N4)C(=O)O)N(C(=O)C(N3)CCCCN)CCC5=CC=C(C=C5)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3C4=C(C=C(N4)C(=O)O)N(C(=O)[C@@H](N3)CCCCN)CCC5=CC=C(C=C5)O

>  <InChI Std. ID>
InChI=1S/C32H34N4O4/c33-18-5-4-8-26-31(38)36(19-17-21-9-15-25(37)16-10-21)28-20-27(32(39)40)35-30(28)29(34-26)24-13-11-23(12-14-24)22-6-2-1-3-7-22/h1-3,6-7,9-16,20,26,29,34-35,37H,4-5,8,17-19,33H2,(H,39,40)/t26-,29+/m0/s1

>  <InChI Key>
DUNUPTQBHCOSBR-LITSAYRRSA-N

