
 CHEMBL1254972

 78 81  0  0  0  0  0  0  0  0999 V2000
    0.3476    5.3083   -2.0620 C   0  0  0  0  0
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    3.1600    3.6601    3.7619 C   0  0  0  0  0
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    1.1824    3.3453   -4.6864 H   0  0  0  0  0
    0.3663    2.1782   -0.4452 H   0  0  0  0  0
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    4.7887    4.5194    4.9506 H   0  0  0  0  0
    2.7801    7.6909    5.4878 H   0  0  0  0  0
    2.8601    8.2668    3.7710 H   0  0  0  0  0
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    2.1790    5.7535    1.8743 H   0  0  0  0  0
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    7.4654    8.6169    3.1560 H   0  0  0  0  0
    7.9324    7.4191    1.0350 H   0  0  0  0  0
    4.3577    5.0967    1.5689 H   0  0  0  0  0
    5.6554    4.7113   -0.3763 H   0  0  0  0  0
    8.9725    3.3716   -2.7230 H   0  0  0  0  0
    9.5546    3.8658   -1.1190 H   0  0  0  0  0
    9.4139    5.0732   -2.4397 H   0  0  0  0  0
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    1.7388    0.6678    3.1119 H   0  0  0  0  0
   -0.2874   -2.7679    0.1504 H   0  0  0  0  0
   -1.3165   -0.5186    0.2975 H   0  0  0  0  0
    1.2646    1.3246   -2.6349 H   0  0  0  0  0
    3.8520    2.7917   -3.3220 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1254972

>  <PubChem CID>
52945863

>  <Formula>
C30H40ClFN4O2

>  <Molecular Weight>
543.124000

>  <IUPAC Name>
3-(3-chloro-4-fluorophenyl)-1-[2-[di(propan-2-yl)amino]ethyl]-1-[(6S)-6-[3-[(E)-methoxyiminomethyl]phenyl]-3-bicyclo[4.1.0]heptanyl]urea

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)N(CCN(C1CCC2(CC2C1)C3=CC=CC(=C3)C=NOC)C(=O)NC4=CC(=C(C=C4)F)Cl)C(C)C

>  <Isomeric SMILES>
CC(C)N(CCN(C1CC[C@@]2(CC2C1)C3=CC=CC(=C3)/C=N/OC)C(=O)NC4=CC(=C(C=C4)F)Cl)C(C)C

>  <InChI Std. ID>
InChI=1S/C30H40ClFN4O2/c1-20(2)35(21(3)4)13-14-36(29(37)34-25-9-10-28(32)27(31)17-25)26-11-12-30(18-24(30)16-26)23-8-6-7-22(15-23)19-33-38-5/h6-10,15,17,19-21,24,26H,11-14,16,18H2,1-5H3,(H,34,37)/b33-19+/t24?,26?,30-/m1/s1

>  <InChI Key>
AMRCVMXHDLSWKR-YRSQATDJSA-N

