
 CHEMBL30195

 94 99  0  0  0  0  0  0  0  0999 V2000
   11.5099    3.4540   -0.7337 C   0  0  0  0  0
   10.3632    2.9712    0.1044 C   0  0  0  0  0
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    4.6227    7.7029    0.8532 N   0  0  0  0  0
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    5.3127    6.9443   -1.0336 H   0  0  0  0  0
    2.5648    8.6091   -3.8872 H   0  0  0  0  0
    3.7368   10.6380   -4.5870 H   0  0  0  0  0
    5.2912   11.7958   -3.0408 H   0  0  0  0  0
    5.6105   10.9458   -0.7481 H   0  0  0  0  0
    2.7329   11.1357    0.4324 H   0  0  0  0  0
    2.4560   12.7934    2.2298 H   0  0  0  0  0
    3.7097   12.5557    4.3573 H   0  0  0  0  0
    5.2612   10.6443    4.6783 H   0  0  0  0  0
    5.5698    8.9781    2.8759 H   0  0  0  0  0
    0.8941    8.0148   -2.4584 H   0  0  0  0  0
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    0.7498    3.5087   -3.8054 H   0  0  0  0  0
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   -6.2203   10.5167    3.8588 H   0  0  0  0  0
   -7.1974    9.2387    4.5775 H   0  0  0  0  0
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   -3.6072    9.9219    3.3956 H   0  0  0  0  0
   -3.0295    8.3741    3.9573 H   0  0  0  0  0
  1  2  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
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  2  3  2  0  0  0
  2  7  1  0  0  0
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  4  5  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL30195

>  <PubChem CID>
44280117

>  <Formula>
C40H44N6O4

>  <Molecular Weight>
672.830000

>  <IUPAC Name>
2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)NCCCOC5=CC=CC(=C5)CN6CCCCC6

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)NCCCOC5=CC=CC(=C5)CN6CCCCC6

>  <InChI Std. ID>
InChI=1S/C40H44N6O4/c1-29-13-10-17-32(25-29)42-40(49)44-38-39(48)46(35-20-7-6-19-34(35)37(43-38)31-15-4-2-5-16-31)28-36(47)41-21-12-24-50-33-18-11-14-30(26-33)27-45-22-8-3-9-23-45/h2,4-7,10-11,13-20,25-26,38H,3,8-9,12,21-24,27-28H2,1H3,(H,41,47)(H2,42,44,49)

>  <InChI Key>
TWFDBVKIWAXYPQ-UHFFFAOYSA-N

