
 CHEMBL135371

 72 76  0  0  0  0  0  0  0  0999 V2000
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   11.6785   -2.0173   -5.7241 C   0  0  0  0  0
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    1.2467    1.8526   -8.8443 H   0  0  0  0  0
    0.6567    3.1489   -7.8018 H   0  0  0  0  0
    3.0976    2.5520   -5.1012 H   0  0  0  0  0
    1.7386    3.5449   -5.6074 H   0  0  0  0  0
    1.6688    0.5481   -4.9382 H   0  0  0  0  0
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    5.6162    2.9440   -8.2458 H   0  0  0  0  0
    7.4120    4.1894   -9.2931 H   0  0  0  0  0
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    6.6546   -1.3826   -9.0837 H   0  0  0  0  0
    6.0936   -3.5696   -7.1638 H   0  0  0  0  0
    4.6609   -4.9515   -7.8222 H   0  0  0  0  0
    5.4832   -5.3666  -11.4311 H   0  0  0  0  0
    2.4757   -8.4067  -11.9096 H   0  0  0  0  0
    1.8611   -8.1795   -9.5470 H   0  0  0  0  0
    3.0271   -6.5698   -8.0948 H   0  0  0  0  0
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   12.2029   -2.9674   -5.6670 H   0  0  0  0  0
   10.0712   -2.8211   -6.9039 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL135371

>  <PubChem CID>
10030203

>  <Formula>
C30H32N6O4

>  <Molecular Weight>
540.624000

>  <IUPAC Name>
1-(3-methoxyphenyl)-3-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)C(=O)CN2C3=CC=CC=C3C(=NC(C2=O)NC(=O)NC4=CC(=CC=C4)OC)C5=CC=CC=C5

>  <Isomeric SMILES>
CN1CCN(CC1)C(=O)CN2C3=CC=CC=C3C(=NC(C2=O)NC(=O)NC4=CC(=CC=C4)OC)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C30H32N6O4/c1-34-15-17-35(18-16-34)26(37)20-36-25-14-7-6-13-24(25)27(21-9-4-3-5-10-21)32-28(29(36)38)33-30(39)31-22-11-8-12-23(19-22)40-2/h3-14,19,28H,15-18,20H2,1-2H3,(H2,31,33,39)

>  <InChI Key>
BQILMYSYWYSORF-UHFFFAOYSA-N

