
 CHEMBL288874

 73 78  0  0  0  0  0  0  0  0999 V2000
    2.7774   -1.0862    2.1894 C   0  0  0  0  0
    3.2481   -0.4581    0.8872 C   0  0  0  0  0
    3.8118    0.9443    1.1154 C   0  0  0  0  0
    4.3255    1.5567   -0.1908 C   0  0  0  0  0
    4.8808    2.9338    0.0235 C   0  0  0  0  0
    6.1871    3.2219    0.0952 C   0  0  0  0  0
    6.7553    4.4741    0.2853 N   0  0  0  0  0
    5.8948    5.5879    0.4536 C   0  0  0  0  0
    4.5030    5.4287    0.3080 C   0  0  0  0  0
    3.9347    4.0763    0.0951 C   0  0  0  0  0
    2.7226    3.9063   -0.0058 O   0  0  0  0  0
    3.6268    6.5258    0.3341 C   0  0  0  0  0
    4.1150    7.8199    0.5332 C   0  0  0  0  0
    5.4792    7.9788    0.7916 C   0  0  0  0  0
    6.3465    6.8779    0.7703 C   0  0  0  0  0
    3.2102    9.0185    0.3850 C   0  0  0  0  0
    3.2342    9.5065   -0.9915 N   0  0  0  0  0
    4.1460   10.4180   -1.4699 C   0  0  0  0  0
    3.9310   10.5645   -2.8203 C   0  0  0  0  0
    2.8294    9.7406   -3.1757 C   0  0  0  0  0
    2.1683    9.4759   -4.3917 C   0  0  0  0  0
    1.0822    8.5953   -4.4092 C   0  0  0  0  0
    0.6489    7.9853   -3.2366 C   0  0  0  0  0
    1.2905    8.2293   -2.0185 C   0  0  0  0  0
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    8.1768    4.7087   -0.0654 C   0  0  0  0  0
    8.3363    5.1291   -1.5166 C   0  0  0  0  0
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    8.4218    6.8763   -3.2049 C   0  0  0  0  0
    8.4029    5.9384   -4.2503 C   0  0  0  0  0
    8.4050    4.5807   -3.8930 C   0  0  0  0  0
    8.3504    4.1814   -2.5487 C   0  0  0  0  0
    8.3802    6.3970   -5.6610 C   0  0  0  0  0
    9.2840    7.4148   -6.0513 C   0  0  0  0  0
    9.3089    7.9301   -7.3503 C   0  0  0  0  0
    8.4439    7.4278   -8.3126 C   0  0  0  0  0
    7.5534    6.4108   -7.9715 C   0  0  0  0  0
    7.5070    5.9046   -6.6585 C   0  0  0  0  0
    6.4891    4.8539   -6.4324 C   0  0  0  0  0
    6.2589    3.9211   -7.1780 O   0  0  0  0  0
    5.7454    5.0954   -5.3447 O   0  0  0  0  0
    2.3742   -2.0866    2.0039 H   0  0  0  0  0
    1.9913   -0.4832    2.6548 H   0  0  0  0  0
    3.6048   -1.1802    2.9002 H   0  0  0  0  0
    2.4076   -0.4109    0.1850 H   0  0  0  0  0
    4.0136   -1.0996    0.4355 H   0  0  0  0  0
    4.6297    0.8955    1.8457 H   0  0  0  0  0
    3.0328    1.5818    1.5517 H   0  0  0  0  0
    3.5213    1.5905   -0.9363 H   0  0  0  0  0
    5.0999    0.9050   -0.6154 H   0  0  0  0  0
    6.9198    2.4247   -0.0035 H   0  0  0  0  0
    2.5660    6.3606    0.1571 H   0  0  0  0  0
    5.8920    8.9688    0.9765 H   0  0  0  0  0
    7.3909    7.0722    0.9882 H   0  0  0  0  0
    3.5337    9.8382    1.0375 H   0  0  0  0  0
    2.1760    8.7827    0.6567 H   0  0  0  0  0
    4.8885   10.8629   -0.8215 H   0  0  0  0  0
    4.5059   11.1929   -3.4873 H   0  0  0  0  0
    2.5025    9.9473   -5.3109 H   0  0  0  0  0
    0.5753    8.3856   -5.3475 H   0  0  0  0  0
   -0.1966    7.3018   -3.2663 H   0  0  0  0  0
    0.9429    7.7383   -1.1160 H   0  0  0  0  0
    8.7552    3.7877    0.0933 H   0  0  0  0  0
    8.6506    5.4334    0.6064 H   0  0  0  0  0
    8.4199    7.2548   -1.1026 H   0  0  0  0  0
    8.4149    7.9429   -3.4238 H   0  0  0  0  0
    8.4173    3.8099   -4.6608 H   0  0  0  0  0
    8.2956    3.1196   -2.3194 H   0  0  0  0  0
    9.9899    7.8220   -5.3284 H   0  0  0  0  0
   10.0082    8.7229   -7.6051 H   0  0  0  0  0
    8.4576    7.8261   -9.3233 H   0  0  0  0  0
    6.8769    6.0207   -8.7296 H   0  0  0  0  0
    5.0938    4.3663   -5.3058 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
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  2  3  1  0  0  0
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  3  4  1  0  0  0
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  5  6  2  0  0  0
  5 10  1  0  0  0
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 37 38  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL288874

>  <PubChem CID>
44283874

>  <Formula>
C36H32N2O3

>  <Molecular Weight>
540.663000

>  <IUPAC Name>
2-[4-[[3-butyl-6-(indol-1-ylmethyl)-4-oxoquinolin-1-yl]methyl]phenyl]benzoic acid

>  <XlogP>
7.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=CN(C2=C(C1=O)C=C(C=C2)CN3C=CC4=CC=CC=C43)CC5=CC=C(C=C5)C6=CC=CC=C6C(=O)O

>  <Isomeric SMILES>
CCCCC1=CN(C2=C(C1=O)C=C(C=C2)CN3C=CC4=CC=CC=C43)CC5=CC=C(C=C5)C6=CC=CC=C6C(=O)O

>  <InChI Std. ID>
InChI=1S/C36H32N2O3/c1-2-3-8-29-24-38(22-25-13-16-27(17-14-25)30-10-5-6-11-31(30)36(40)41)34-18-15-26(21-32(34)35(29)39)23-37-20-19-28-9-4-7-12-33(28)37/h4-7,9-21,24H,2-3,8,22-23H2,1H3,(H,40,41)

>  <InChI Key>
CIESODFYLDNJEH-UHFFFAOYSA-N

