
 CHEMBL300644

 55 57  0  0  0  0  0  0  0  0999 V2000
    2.9688   -1.2948    1.0556 C   0  0  0  0  0
    2.2580   -0.0648    1.0464 O   0  0  0  0  0
    2.9222    1.0323    0.5577 C   0  0  0  0  0
    2.1252    2.1151    0.1494 C   0  0  0  0  0
    2.7365    3.2721   -0.3539 C   0  0  0  0  0
    4.1379    3.4014   -0.4261 C   0  0  0  0  0
    4.9093    2.3116    0.0048 C   0  0  0  0  0
    4.3122    1.1396    0.4869 C   0  0  0  0  0
    4.7649    4.6503   -0.9167 C   0  0  0  0  0
    4.2352    5.9074   -0.5728 C   0  0  0  0  0
    4.8141    7.0961   -1.0293 C   0  0  0  0  0
    5.9509    7.0607   -1.8437 C   0  0  0  0  0
    6.5008    5.8240   -2.1899 C   0  0  0  0  0
    5.9112    4.6357   -1.7323 C   0  0  0  0  0
    6.5505    8.3508   -2.3086 C   0  0  0  0  0
    8.2033    8.6421   -2.2493 S   0  0  0  0  0
    5.6111    9.2690   -2.7615 N   0  0  0  0  0
    5.8864   10.6280   -3.2145 C   0  0  0  0  0
    4.6044   11.4327   -3.4326 C   0  0  0  0  0
    3.8301   11.6646   -2.1296 C   0  0  0  0  0
    2.5603   12.4906   -2.3707 C   0  0  0  0  0
    1.7028   12.7706   -1.1603 C   0  0  0  0  0
    0.5066   13.4690   -1.3305 C   0  0  0  0  0
   -0.3471   13.7888   -0.3307 N   0  0  0  0  0
    0.0045   13.3990    0.9099 C   0  0  0  0  0
    1.1652   12.7040    1.1958 C   0  0  0  0  0
    2.0252   12.3868    0.1434 C   0  0  0  0  0
    0.7673    1.9429    0.2638 O   0  0  0  0  0
   -0.0642    3.0634   -0.0002 C   0  0  0  0  0
    3.7415   -1.2961    1.8305 H   0  0  0  0  0
    3.3950   -1.5173    0.0711 H   0  0  0  0  0
    2.2563   -2.0894    1.2973 H   0  0  0  0  0
    2.1258    4.0952   -0.7105 H   0  0  0  0  0
    5.9963    2.3670   -0.0075 H   0  0  0  0  0
    4.9616    0.3378    0.8225 H   0  0  0  0  0
    3.3677    5.9777    0.0822 H   0  0  0  0  0
    4.3848    8.0447   -0.7163 H   0  0  0  0  0
    7.3858    5.7630   -2.8206 H   0  0  0  0  0
    6.3590    3.6898   -2.0333 H   0  0  0  0  0
    4.6672    8.9283   -2.9094 H   0  0  0  0  0
    6.4425   10.5561   -4.1556 H   0  0  0  0  0
    6.5259   11.1266   -2.4781 H   0  0  0  0  0
    3.9622   10.9153   -4.1555 H   0  0  0  0  0
    4.8700   12.4021   -3.8712 H   0  0  0  0  0
    4.4808   12.1812   -1.4131 H   0  0  0  0  0
    3.5580   10.6996   -1.6853 H   0  0  0  0  0
    1.9396   11.9653   -3.1079 H   0  0  0  0  0
    2.8464   13.4542   -2.8114 H   0  0  0  0  0
    0.1894   13.8053   -2.3144 H   0  0  0  0  0
   -0.6940   13.6701    1.6976 H   0  0  0  0  0
    1.4009   12.4161    2.2136 H   0  0  0  0  0
    2.9379   11.8454    0.3690 H   0  0  0  0  0
   -1.0938    2.7803    0.2385 H   0  0  0  0  0
   -0.0303    3.3322   -1.0610 H   0  0  0  0  0
    0.1996    3.9169    0.6335 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL300644

>  <PubChem CID>
14570113

>  <Formula>
C24H26N2O2S

>  <Molecular Weight>
406.544000

>  <IUPAC Name>
4-(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)benzenecarbothioamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C2=CC=C(C=C2)C(=S)NCCCCC3=CN=CC=C3)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)C2=CC=C(C=C2)C(=S)NCCCCC3=CN=CC=C3)OC

>  <InChI Std. ID>
InChI=1S/C24H26N2O2S/c1-27-22-13-12-21(16-23(22)28-2)19-8-10-20(11-9-19)24(29)26-15-4-3-6-18-7-5-14-25-17-18/h5,7-14,16-17H,3-4,6,15H2,1-2H3,(H,26,29)

>  <InChI Key>
AGEVWYIKIYVYFO-UHFFFAOYSA-N

