
 CHEMBL3814793

 55 58  0  0  0  0  0  0  0  0999 V2000
    3.1441    0.7111    2.3103 C   0  0  0  0  0
    3.0179    2.1776    2.7044 C   0  0  0  0  0
    3.4499    3.1504    1.5901 C   0  0  0  0  0
    3.0510    4.5742    1.9564 C   0  0  0  0  0
    3.8257    5.3889    2.7980 C   0  0  0  0  0
    3.4119    6.6854    3.1154 C   0  0  0  0  0
    2.2062    7.1770    2.6215 C   0  0  0  0  0
    1.4113    6.3737    1.8091 C   0  0  0  0  0
    1.8310    5.0839    1.4774 C   0  0  0  0  0
    4.8773    3.0444    1.3048 N   0  0  0  0  0
    5.3660    2.2630    0.2872 C   0  0  0  0  0
    4.6611    1.6523   -0.5128 O   0  0  0  0  0
    6.8326    2.2547    0.0781 C   0  0  0  0  0
    7.2818    2.4433   -1.2406 C   0  0  0  0  0
    8.6534    2.5053   -1.4746 C   0  0  0  0  0
    9.5400    2.3900   -0.4485 N   0  0  0  0  0
    9.1110    2.1539    0.7991 C   0  0  0  0  0
   10.0707    1.9877    1.7883 C   0  0  0  0  0
    9.7305    1.6955    3.1095 C   0  0  0  0  0
    8.3962    1.5564    3.4563 C   0  0  0  0  0
    7.4138    1.7282    2.4818 C   0  0  0  0  0
    7.7501    2.0523    1.1387 C   0  0  0  0  0
    9.2881    2.6821   -2.8047 C   0  0  0  0  0
   10.5177    3.3562   -2.9261 C   0  0  0  0  0
   11.1476    3.5174   -4.1657 C   0  0  0  0  0
   10.5598    3.0232   -5.3272 C   0  0  0  0  0
    9.3557    2.3321   -5.2340 C   0  0  0  0  0
    8.7357    2.1601   -3.9877 C   0  0  0  0  0
   11.2646    3.2405   -6.4783 O   0  0  0  0  0
   10.5065    3.2126   -7.6823 C   0  0  0  0  0
    6.3921    2.5914   -2.2779 O   0  0  0  0  0
    2.7451    0.0731    3.1054 H   0  0  0  0  0
    4.1875    0.4253    2.1514 H   0  0  0  0  0
    2.5826    0.4996    1.3947 H   0  0  0  0  0
    3.6043    2.3543    3.6146 H   0  0  0  0  0
    1.9678    2.3636    2.9656 H   0  0  0  0  0
    2.9141    2.8803    0.6706 H   0  0  0  0  0
    4.7580    5.0306    3.2245 H   0  0  0  0  0
    4.0299    7.3115    3.7541 H   0  0  0  0  0
    1.8835    8.1835    2.8744 H   0  0  0  0  0
    0.4634    6.7500    1.4329 H   0  0  0  0  0
    1.1915    4.4727    0.8428 H   0  0  0  0  0
    5.5223    3.6143    1.8332 H   0  0  0  0  0
   11.1214    2.0736    1.5170 H   0  0  0  0  0
   10.5112    1.5603    3.8537 H   0  0  0  0  0
    8.1195    1.3029    4.4768 H   0  0  0  0  0
    6.3791    1.5754    2.7796 H   0  0  0  0  0
   11.0030    3.7624   -2.0399 H   0  0  0  0  0
   12.0995    4.0388   -4.2210 H   0  0  0  0  0
    8.8790    1.8941   -6.1041 H   0  0  0  0  0
    7.8095    1.5903   -3.9581 H   0  0  0  0  0
   11.1629    3.5347   -8.4965 H   0  0  0  0  0
    9.6645    3.9117   -7.6344 H   0  0  0  0  0
   10.1654    2.1992   -7.9155 H   0  0  0  0  0
    5.5182    2.2399   -1.9960 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  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 31  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 44  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
 29 30  1  0  0  0
 30 52  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3814793

>  <PubChem CID>
127049298

>  <Formula>
C26H24N2O3

>  <Molecular Weight>
412.489000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C26H24N2O3/c1-3-21(17-9-5-4-6-10-17)28-26(30)23-20-11-7-8-12-22(20)27-24(25(23)29)18-13-15-19(31-2)16-14-18/h4-16,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1

>  <InChI Key>
AUTRFZGWSIKOKS-NRFANRHFSA-N

