
 CHEMBL3813719

 52 55  0  0  0  0  0  0  0  0999 V2000
    3.1520    1.3849    4.0829 C   0  0  0  0  0
    4.5007    1.4187    3.3726 C   0  0  0  0  0
    4.9285    2.8380    2.9267 C   0  0  0  0  0
    5.0732    3.7689    4.1272 C   0  0  0  0  0
    5.9850    3.4826    5.1605 C   0  0  0  0  0
    6.1014    4.3229    6.2676 C   0  0  0  0  0
    5.3076    5.4625    6.3604 C   0  0  0  0  0
    4.4030    5.7640    5.3436 C   0  0  0  0  0
    4.2880    4.9260    4.2308 C   0  0  0  0  0
    6.1963    2.8428    2.1923 N   0  0  0  0  0
    6.4524    2.0711    1.0840 C   0  0  0  0  0
    5.6010    1.3722    0.5390 O   0  0  0  0  0
    7.8226    2.1302    0.4771 C   0  0  0  0  0
    7.9226    1.9075   -0.9195 C   0  0  0  0  0
    9.1760    1.9684   -1.5373 C   0  0  0  0  0
   10.2731    2.2944   -0.7936 N   0  0  0  0  0
   10.1937    2.4701    0.5318 C   0  0  0  0  0
   11.3792    2.7525    1.1985 C   0  0  0  0  0
   11.4358    2.8982    2.5831 C   0  0  0  0  0
   10.2836    2.7281    3.3276 C   0  0  0  0  0
    9.0850    2.4433    2.6740 C   0  0  0  0  0
    8.9957    2.3565    1.2540 C   0  0  0  0  0
    9.5070    1.6745   -2.9796 C   0  0  0  0  0
    8.5651    1.1753   -3.9036 C   0  0  0  0  0
    8.8933    0.8763   -5.2369 C   0  0  0  0  0
   10.1881    1.0587   -5.7006 C   0  0  0  0  0
   11.1531    1.5431   -4.8312 C   0  0  0  0  0
   10.8161    1.8419   -3.5059 C   0  0  0  0  0
   11.8728    2.3016   -2.7554 O   0  0  0  0  0
    6.7982    1.6419   -1.6624 O   0  0  0  0  0
    2.8924    0.3524    4.3391 H   0  0  0  0  0
    2.3615    1.7817    3.4382 H   0  0  0  0  0
    3.1648    1.9610    5.0125 H   0  0  0  0  0
    4.4213    0.7554    2.5056 H   0  0  0  0  0
    5.2624    0.9688    4.0209 H   0  0  0  0  0
    4.1726    3.2322    2.2355 H   0  0  0  0  0
    6.6037    2.5895    5.1161 H   0  0  0  0  0
    6.8041    4.0830    7.0615 H   0  0  0  0  0
    5.3902    6.1129    7.2276 H   0  0  0  0  0
    3.7804    6.6521    5.4214 H   0  0  0  0  0
    3.5693    5.1779    3.4540 H   0  0  0  0  0
    6.8016    3.6380    2.3607 H   0  0  0  0  0
   12.2989    2.8504    0.6238 H   0  0  0  0  0
   12.3823    3.1159    3.0708 H   0  0  0  0  0
   10.3135    2.8032    4.4117 H   0  0  0  0  0
    8.2212    2.2572    3.3043 H   0  0  0  0  0
    7.5355    0.9861   -3.6202 H   0  0  0  0  0
    8.1267    0.4933   -5.9063 H   0  0  0  0  0
   10.4460    0.8214   -6.7284 H   0  0  0  0  0
   12.1750    1.6857   -5.1720 H   0  0  0  0  0
   11.5203    2.4141   -1.8471 H   0  0  0  0  0
    6.0608    1.3976   -1.0574 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 15 23  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3813719

>  <PubChem CID>
136094791

>  <Formula>
C25H22N2O3

>  <Molecular Weight>
398.462000

>  <IUPAC Name>
3-hydroxy-2-(2-hydroxyphenyl)-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4O)O

>  <Isomeric SMILES>
CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4O)O

>  <InChI Std. ID>
InChI=1S/C25H22N2O3/c1-2-19(16-10-4-3-5-11-16)27-25(30)22-17-12-6-8-14-20(17)26-23(24(22)29)18-13-7-9-15-21(18)28/h3-15,19,28-29H,2H2,1H3,(H,27,30)/t19-/m0/s1

>  <InChI Key>
BRZCGWIOYMJNOK-IBGZPJMESA-N

