
 CHEMBL3959511

 76 79  0  0  0  0  0  0  0  0999 V2000
    3.2158   -0.3124    0.1647 C   0  0  0  0  0
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    2.7502   -1.2951    0.2861 H   0  0  0  0  0
    3.2975   -0.1051   -0.9075 H   0  0  0  0  0
    2.5505    0.4363    0.6073 H   0  0  0  0  0
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    5.3332    1.3198   -0.3957 H   0  0  0  0  0
    7.3134    0.3998    0.8929 H   0  0  0  0  0
    6.5515    0.9392    2.3934 H   0  0  0  0  0
    8.5594    4.6881    1.7837 H   0  0  0  0  0
    6.9836    6.5153   -2.4533 H   0  0  0  0  0
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    6.8003   10.8844   -2.6698 H   0  0  0  0  0
    6.2539   10.7163   -1.0009 H   0  0  0  0  0
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    7.7803   10.8364    0.8626 H   0  0  0  0  0
    9.6934    8.7487   -0.2911 H   0  0  0  0  0
    8.7820    8.6919    1.2332 H   0  0  0  0  0
    8.9296   11.2370   -3.6046 H   0  0  0  0  0
    9.5957   12.6488   -4.3591 H   0  0  0  0  0
    7.8287   12.3676   -4.4146 H   0  0  0  0  0
    8.9105   14.6205   -4.7460 H   0  0  0  0  0
    9.4419   16.0341   -3.8691 H   0  0  0  0  0
    7.6975   15.7164   -4.1156 H   0  0  0  0  0
   10.4054   16.4609    0.1636 H   0  0  0  0  0
   10.8256   18.8558    0.4241 H   0  0  0  0  0
    7.5650   19.7077   -2.2682 H   0  0  0  0  0
    7.1335   17.3202   -2.5041 H   0  0  0  0  0
   10.5804   21.0549   -0.3842 H   0  0  0  0  0
    8.4295   21.8316   -2.4103 H   0  0  0  0  0
   10.0860   21.3449   -2.8120 H   0  0  0  0  0
    9.7927   22.8027   -1.8517 H   0  0  0  0  0
    7.5737   21.4732    0.0520 H   0  0  0  0  0
    8.8635   22.5964    0.5172 H   0  0  0  0  0
    8.7494   21.0089    1.2898 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3959511

>  <PubChem CID>
59191573

>  <Formula>
C30H36F3N5O2

>  <Molecular Weight>
555.646000

>  <IUPAC Name>
butyl 6-[4-[4,5-dimethyl-6-(4-propan-2-ylphenyl)pyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCOC(=O)C1=CN=C(C=C1C(F)(F)F)N2CCN(CC2)C3=NN=C(C(=C3C)C)C4=CC=C(C=C4)C(C)C

>  <Isomeric SMILES>
CCCCOC(=O)C1=CN=C(C=C1C(F)(F)F)N2CCN(CC2)C3=NN=C(C(=C3C)C)C4=CC=C(C=C4)C(C)C

>  <InChI Std. ID>
InChI=1S/C30H36F3N5O2/c1-6-7-16-40-29(39)24-18-34-26(17-25(24)30(31,32)33)37-12-14-38(15-13-37)28-21(5)20(4)27(35-36-28)23-10-8-22(9-11-23)19(2)3/h8-11,17-19H,6-7,12-16H2,1-5H3

>  <InChI Key>
BRDQCZVOORYBQS-UHFFFAOYSA-N

