
 CHEMBL1744082

 91 96  0  0  0  0  0  0  0  0999 V2000
    6.7394    7.1623    1.9091 C   0  0  0  0  0
    7.0062    5.6682    1.8098 C   0  0  0  0  0
    5.6969    4.8750    1.7407 C   0  0  0  0  0
    5.9020    3.4250    1.6894 N   0  0  0  0  0
    5.7989    2.6461    2.8913 C   0  0  0  0  0
    6.1441    3.2200    4.1280 C   0  0  0  0  0
    6.1700    2.4642    5.3052 C   0  0  0  0  0
    5.8343    1.1176    5.2779 C   0  0  0  0  0
    5.4309    0.5365    4.0802 C   0  0  0  0  0
    5.3818    1.2979    2.9001 C   0  0  0  0  0
    4.8192    0.6352    1.6839 C   0  0  0  0  0
    5.4043    0.6224    0.5329 N   0  0  0  0  0
    6.6561    1.3668    0.4479 C   0  0  0  0  0
    6.2620    2.8755    0.4413 C   0  0  0  0  0
    6.2507    3.5417   -0.5999 O   0  0  0  0  0
    7.2990    0.9457   -0.7701 N   0  0  0  0  0
    8.6231    1.2734   -0.9496 C   0  0  0  0  0
    9.2576    1.9170   -0.1203 O   0  0  0  0  0
    9.1222    0.7165   -2.1069 N   0  0  0  0  0
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   11.1731    2.0562   -2.3310 C   0  0  0  0  0
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   12.9857    1.2974   -3.7808 C   0  0  0  0  0
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   14.2427    1.4425   -4.3973 N   0  0  0  0  0
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    7.6801    7.7094    2.0262 H   0  0  0  0  0
    6.1043    7.3934    2.7705 H   0  0  0  0  0
    6.2419    7.5310    1.0065 H   0  0  0  0  0
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    6.4801    2.9284    6.2391 H   0  0  0  0  0
    5.8819    0.5231    6.1869 H   0  0  0  0  0
    5.1688   -0.5189    4.0752 H   0  0  0  0  0
    7.3477    1.1492    1.2704 H   0  0  0  0  0
    6.7131    1.0097   -1.5876 H   0  0  0  0  0
    8.6089   -0.0868   -2.4400 H   0  0  0  0  0
   10.7930    2.8301   -1.6694 H   0  0  0  0  0
   12.9875    3.1358   -2.6308 H   0  0  0  0  0
   12.6050   -0.5881   -4.7523 H   0  0  0  0  0
   10.3759   -0.9091   -3.7773 H   0  0  0  0  0
   14.9393   -0.4250   -3.6500 H   0  0  0  0  0
   15.5142    0.9887   -2.7536 H   0  0  0  0  0
   17.3027   -0.0444   -4.1907 H   0  0  0  0  0
   16.2898    0.1311   -5.5945 H   0  0  0  0  0
   17.8619    1.9284   -5.6795 H   0  0  0  0  0
   16.1838    3.8127   -5.8591 H   0  0  0  0  0
   15.6299    2.2947   -6.5079 H   0  0  0  0  0
   14.9307    3.3433   -3.7139 H   0  0  0  0  0
   13.8871    3.3877   -5.1498 H   0  0  0  0  0
   18.4155    0.9625   -2.7712 H   0  0  0  0  0
   18.9239    2.4640   -2.0847 H   0  0  0  0  0
   20.8038    1.4243   -3.2577 H   0  0  0  0  0
   19.8950    1.3328   -4.7596 H   0  0  0  0  0
   20.8631    3.8358   -3.3078 H   0  0  0  0  0
   21.3573    3.2731   -4.9016 H   0  0  0  0  0
   19.7072    5.1966   -4.9314 H   0  0  0  0  0
   19.1767    3.7959   -5.8501 H   0  0  0  0  0
   18.3205    4.5664   -3.0112 H   0  0  0  0  0
   17.3320    4.7148   -4.4187 H   0  0  0  0  0
    3.3866   -0.4998    2.7978 H   0  0  0  0  0
    2.6139    1.9196    2.4506 H   0  0  0  0  0
    1.4201    0.6445    2.2722 H   0  0  0  0  0
    1.1381    2.2810    0.4943 H   0  0  0  0  0
    2.8240    2.1363    0.0084 H   0  0  0  0  0
    0.6873   -0.0508   -0.1437 H   0  0  0  0  0
    1.3830    0.8251   -1.5045 H   0  0  0  0  0
    2.3927   -1.4412   -1.2104 H   0  0  0  0  0
    3.5795   -0.1546   -1.1118 H   0  0  0  0  0
    2.3293   -1.7413    1.1691 H   0  0  0  0  0
    4.0149   -1.7673    0.6770 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
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  2  3  1  0  0  0
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  5  6  2  0  0  0
  6  7  1  0  0  0
  6 51  1  0  0  0
  7  8  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1744082

>  <PubChem CID>
11071992

>  <Formula>
C35H48N6O2

>  <Molecular Weight>
584.809000

>  <IUPAC Name>
1-[(3R)-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-/m0/s1

>  <InChI Key>
BGQKMAPKUALMFZ-XIFFEERXSA-N

