
 CHEMBL3577303

 72 76  0  0  0  0  0  0  0  0999 V2000
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    3.5163   -4.0714   -1.1062 C   0  0  0  0  0
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    5.8184   -0.0018   -2.1884 N   0  0  0  0  0
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    8.0172   -2.2766    1.2147 C   0  0  0  0  0
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   14.8469   -4.7164   -5.3358 O   0  0  0  0  0
    6.7031    2.1050   -3.0196 C   0  0  0  0  0
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    7.5144    4.3734   -3.8226 C   0  0  0  0  0
    8.7147    5.3177   -3.8983 C   0  0  0  0  0
    8.3799    6.5107   -4.6680 N   0  0  0  0  0
   -2.1285   -6.7125   -1.5898 H   0  0  0  0  0
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    2.0759   -6.1982   -2.1943 H   0  0  0  0  0
   -0.3432   -2.9024   -0.7925 H   0  0  0  0  0
   -2.3253   -4.3412   -0.8888 H   0  0  0  0  0
    3.6267   -5.1218   -0.8427 H   0  0  0  0  0
    5.6185   -3.7443   -0.8841 H   0  0  0  0  0
    3.2496   -0.3172   -2.0107 H   0  0  0  0  0
    1.2543   -1.7295   -2.0733 H   0  0  0  0  0
    7.3195    1.1534   -1.2030 H   0  0  0  0  0
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   10.0151   -2.1379    0.3494 H   0  0  0  0  0
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   10.7257   -1.7973   -1.7250 H   0  0  0  0  0
   10.6939   -0.5790   -2.9798 H   0  0  0  0  0
    9.3729   -2.0935   -4.4820 H   0  0  0  0  0
    9.2907   -3.3080   -3.2317 H   0  0  0  0  0
   11.5823   -4.2128   -2.2796 H   0  0  0  0  0
   13.7337   -5.1545   -3.0497 H   0  0  0  0  0
   13.3199   -3.0651   -6.7879 H   0  0  0  0  0
   11.1874   -2.1062   -6.0279 H   0  0  0  0  0
   15.0580   -4.4047   -6.2310 H   0  0  0  0  0
    5.8020    2.5715   -2.6010 H   0  0  0  0  0
    6.4621    1.8422   -4.0575 H   0  0  0  0  0
    8.7671    2.6821   -3.3896 H   0  0  0  0  0
    8.0577    3.4225   -1.9601 H   0  0  0  0  0
    6.6567    4.8899   -3.3744 H   0  0  0  0  0
    7.2194    4.0727   -4.8359 H   0  0  0  0  0
    9.5635    4.8110   -4.3714 H   0  0  0  0  0
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    9.2146    7.0855   -4.7760 H   0  0  0  0  0
    8.0992    6.2390   -5.6098 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
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  3  4  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3577303

>  <PubChem CID>
122177627

>  <Formula>
C32H32N4O4

>  <Molecular Weight>
536.632000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(C(=O)N(C4=C3NC(=C4)C(=O)O)CCC5=CC=C(C=C5)O)CCCCN

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=N[C@H](C(=O)N(C4=C3NC(=C4)C(=O)O)CCC5=CC=C(C=C5)O)CCCCN

>  <InChI Std. ID>
InChI=1S/C32H32N4O4/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/h1-3,6-7,9-16,20,26,35,37H,4-5,8,17-19,33H2,(H,39,40)/t26-/m0/s1

>  <InChI Key>
JDRQJOWREKBTGS-SANMLTNESA-N

