
 CHEMBL1682938

 55 58  0  0  0  0  0  0  0  0999 V2000
    5.9126    6.8637    1.4190 C   0  0  0  0  0
    5.1919    5.6259    0.8925 C   0  0  0  0  0
    5.2813    4.4267    1.8535 C   0  0  0  0  0
    4.4679    4.6490    3.1251 C   0  0  0  0  0
    3.0738    4.4607    3.1660 C   0  0  0  0  0
    2.3581    4.6462    4.3515 C   0  0  0  0  0
    3.0150    5.0617    5.5059 C   0  0  0  0  0
    4.3889    5.2897    5.4760 C   0  0  0  0  0
    5.1113    5.0770    4.2984 C   0  0  0  0  0
    4.8600    3.1860    1.1955 N   0  0  0  0  0
    5.5378    2.3367    0.3660 C   0  0  0  0  0
    4.9718    1.3665   -0.1279 O   0  0  0  0  0
    6.9612    2.5576    0.0466 C   0  0  0  0  0
    7.3154    2.9098   -1.2774 C   0  0  0  0  0
    8.6822    3.0008   -1.5505 C   0  0  0  0  0
    9.6163    2.7615   -0.5802 N   0  0  0  0  0
    9.2619    2.3722    0.6491 C   0  0  0  0  0
   10.2658    2.0568    1.5549 C   0  0  0  0  0
    9.9816    1.5812    2.8359 C   0  0  0  0  0
    8.6615    1.4203    3.2279 C   0  0  0  0  0
    7.6410    1.7422    2.3354 C   0  0  0  0  0
    7.9256    2.2312    1.0323 C   0  0  0  0  0
    9.3412    3.2167   -2.8617 C   0  0  0  0  0
   10.3459    2.3162   -3.2835 C   0  0  0  0  0
   11.0262    2.4774   -4.4940 C   0  0  0  0  0
   10.7089    3.5440   -5.3255 C   0  0  0  0  0
    9.7385    4.4594   -4.9289 C   0  0  0  0  0
    9.0838    4.3095   -3.6987 C   0  0  0  0  0
    5.9677    3.1053   -2.4767 S   0  0  0  0  0
    6.2073    4.3635   -3.2475 O   0  0  0  0  0
    6.2838    1.6728   -3.5201 C   0  0  0  0  0
    5.9115    7.6524    0.6602 H   0  0  0  0  0
    6.9551    6.6357    1.6656 H   0  0  0  0  0
    5.4257    7.2645    2.3124 H   0  0  0  0  0
    5.6465    5.3623   -0.0691 H   0  0  0  0  0
    4.1456    5.8783    0.6804 H   0  0  0  0  0
    6.3312    4.2922    2.1331 H   0  0  0  0  0
    2.5215    4.1637    2.2785 H   0  0  0  0  0
    1.2851    4.4707    4.3710 H   0  0  0  0  0
    2.4560    5.2149    6.4262 H   0  0  0  0  0
    4.8989    5.6330    6.3720 H   0  0  0  0  0
    6.1833    5.2632    4.3021 H   0  0  0  0  0
    3.8906    2.9140    1.2863 H   0  0  0  0  0
   11.3034    2.1639    1.2448 H   0  0  0  0  0
   10.7918    1.3255    3.5129 H   0  0  0  0  0
    8.4241    1.0354    4.2165 H   0  0  0  0  0
    6.6120    1.5887    2.6623 H   0  0  0  0  0
   10.6233    1.4804   -2.6407 H   0  0  0  0  0
   11.8062    1.7754   -4.7759 H   0  0  0  0  0
   11.2280    3.6721   -6.2720 H   0  0  0  0  0
    9.4932    5.3025   -5.5697 H   0  0  0  0  0
    8.3749    5.0780   -3.4045 H   0  0  0  0  0
    6.1872    0.7614   -2.9242 H   0  0  0  0  0
    7.2730    1.7166   -3.9750 H   0  0  0  0  0
    5.5326    1.6545   -4.3145 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 29  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 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1682938

>  <PubChem CID>
16065257

>  <Formula>
C26H24N2O2S

>  <Molecular Weight>
428.550000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C26H24N2O2S/c1-3-21(18-12-6-4-7-13-18)28-26(29)23-20-16-10-11-17-22(20)27-24(25(23)31(2)30)19-14-8-5-9-15-19/h4-17,21H,3H2,1-2H3,(H,28,29)/t21-,31?/m0/s1

>  <InChI Key>
BQWCXAMITVBWIR-FEAGIOCNSA-N

