
 CHEMBL3813735

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.1582    1.9400    2.3457 C   0  0  0  0  0
    2.6746    1.8753    2.2046 C   0  0  0  0  0
    3.2699    3.1122    1.4981 C   0  0  0  0  0
    3.0314    4.4095    2.2526 C   0  0  0  0  0
    2.4322    5.4950    1.5943 C   0  0  0  0  0
    2.2058    6.6983    2.2644 C   0  0  0  0  0
    2.5813    6.8356    3.5985 C   0  0  0  0  0
    3.1866    5.7716    4.2633 C   0  0  0  0  0
    3.4141    4.5669    3.5951 C   0  0  0  0  0
    4.7026    2.9460    1.2741 N   0  0  0  0  0
    5.1954    2.1673    0.2533 C   0  0  0  0  0
    4.4893    1.5834   -0.5641 O   0  0  0  0  0
    6.6694    2.1314    0.0768 C   0  0  0  0  0
    7.5576    1.9335    1.1652 C   0  0  0  0  0
    7.1821    1.6392    2.5060 C   0  0  0  0  0
    8.1353    1.4642    3.5093 C   0  0  0  0  0
    9.4747    1.5685    3.1814 C   0  0  0  0  0
    9.8622    1.8282    1.8726 C   0  0  0  0  0
    8.9299    1.9983    0.8599 C   0  0  0  0  0
    9.3938    2.2006   -0.3804 N   0  0  0  0  0
    8.5371    2.3228   -1.4301 C   0  0  0  0  0
    7.1583    2.2802   -1.2339 C   0  0  0  0  0
    6.3042    2.3558   -2.3077 O   0  0  0  0  0
    9.2137    2.4565   -2.7448 C   0  0  0  0  0
    8.7015    3.2401   -3.7938 C   0  0  0  0  0
    9.3648    3.3421   -5.0231 C   0  0  0  0  0
   10.5660    2.6704   -5.2288 C   0  0  0  0  0
   11.1069    1.9003   -4.2057 C   0  0  0  0  0
   10.4386    1.7981   -2.9816 C   0  0  0  0  0
   10.4531    1.4044    4.1151 O   0  0  0  0  0
    0.7837    1.0178    2.8015 H   0  0  0  0  0
    0.6783    2.0530    1.3684 H   0  0  0  0  0
    0.8462    2.7738    2.9819 H   0  0  0  0  0
    2.9233    0.9730    1.6319 H   0  0  0  0  0
    3.1243    1.7336    3.1948 H   0  0  0  0  0
    2.7993    3.1832    0.5084 H   0  0  0  0  0
    2.1328    5.4096    0.5514 H   0  0  0  0  0
    1.7356    7.5289    1.7439 H   0  0  0  0  0
    2.4029    7.7727    4.1195 H   0  0  0  0  0
    3.4802    5.8804    5.3043 H   0  0  0  0  0
    3.8891    3.7511    4.1345 H   0  0  0  0  0
    5.3322    3.5540    1.7840 H   0  0  0  0  0
    6.1367    1.5120    2.7787 H   0  0  0  0  0
    7.8154    1.2389    4.5217 H   0  0  0  0  0
   10.9213    1.8860    1.6314 H   0  0  0  0  0
    5.4253    2.0086   -2.0362 H   0  0  0  0  0
    7.7731    3.7923   -3.6659 H   0  0  0  0  0
    8.9392    3.9500   -5.8171 H   0  0  0  0  0
   11.0809    2.7504   -6.1820 H   0  0  0  0  0
   12.0482    1.3777   -4.3529 H   0  0  0  0  0
   10.8841    1.1897   -2.1955 H   0  0  0  0  0
   10.0467    1.2087    4.9752 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 22  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 30  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 28 29  2  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3813735

>  <PubChem CID>
136094789

>  <Formula>
C25H22N2O3

>  <Molecular Weight>
398.462000

>  <IUPAC Name>
3,7-dihydroxy-2-phenyl-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=C3C=CC(=CC3=NC(=C2O)C4=CC=CC=C4)O

>  <Isomeric SMILES>
CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C3C=CC(=CC3=NC(=C2O)C4=CC=CC=C4)O

>  <InChI Std. ID>
InChI=1S/C25H22N2O3/c1-2-20(16-9-5-3-6-10-16)27-25(30)22-19-14-13-18(28)15-21(19)26-23(24(22)29)17-11-7-4-8-12-17/h3-15,20,28-29H,2H2,1H3,(H,27,30)/t20-/m0/s1

>  <InChI Key>
AUPIWTRWMDJLFH-FQEVSTJZSA-N

