
 CHEMBL1788318

 91 96  0  0  0  0  0  0  0  0999 V2000
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    9.3503    0.9960    5.2860 H   0  0  0  0  0
    8.8033    2.2098    4.1447 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1788318

>  <PubChem CID>
10875606

>  <Formula>
C35H48N6O2

>  <Molecular Weight>
584.809000

>  <IUPAC Name>
1-[(3S)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]urea

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=C(C=C3)N4CCC(CC4)N5CCCCC5)C6CCCCC6

>  <Isomeric SMILES>
CCCN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)NC3=CC=C(C=C3)N4CCC(CC4)N5CCCCC5)C6CCCCC6

>  <InChI Std. ID>
InChI=1S/C35H48N6O2/c1-2-21-41-31-14-8-7-13-30(31)32(26-11-5-3-6-12-26)37-33(34(41)42)38-35(43)36-27-15-17-28(18-16-27)40-24-19-29(20-25-40)39-22-9-4-10-23-39/h7-8,13-18,26,29,33H,2-6,9-12,19-25H2,1H3,(H2,36,38,43)/t33-/m1/s1

>  <InChI Key>
BGQKMAPKUALMFZ-MGBGTMOVSA-N

