
 CHEMBL56115

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.8772    1.6921    2.8427 C   0  0  0  0  0
    3.1020    1.4055    2.0246 C   0  0  0  0  0
    4.2541    0.9000    2.6428 C   0  0  0  0  0
    5.3879    0.5923    1.8849 C   0  0  0  0  0
    5.3833    0.7967    0.5028 C   0  0  0  0  0
    4.2356    1.3136   -0.1160 C   0  0  0  0  0
    3.0984    1.6033    0.6416 C   0  0  0  0  0
    6.5761    0.4791   -0.2851 C   0  0  0  0  0
    7.2983    1.4807   -0.9432 C   0  0  0  0  0
    8.7192    0.8237   -1.6528 S   0  0  0  0  0
    8.3711   -0.7548   -1.1424 C   0  0  0  0  0
    7.1748   -0.8455   -0.4438 C   0  0  0  0  0
    6.7500   -2.1527    0.0894 C   0  0  0  0  0
    7.5884   -2.9119    0.5830 O   0  0  0  0  0
    5.3408   -2.6554    0.0176 C   0  0  0  0  0
    4.3079   -2.0068   -0.6616 C   0  0  0  0  0
    2.9972   -2.4942   -0.6022 C   0  0  0  0  0
    2.7168   -3.6867    0.0584 C   0  0  0  0  0
    3.7527   -4.3991    0.6543 C   0  0  0  0  0
    5.0503   -3.8817    0.6433 C   0  0  0  0  0
    9.2365   -1.7570   -1.4244 N   0  0  0  0  0
    7.0739    2.9442   -1.0826 C   0  0  0  0  0
    7.3624    3.6140   -2.2875 C   0  0  0  0  0
    7.1416    4.9881   -2.4311 C   0  0  0  0  0
    6.6035    5.7201   -1.3766 C   0  0  0  0  0
    6.3097    5.0840   -0.1762 C   0  0  0  0  0
    6.5607    3.7146   -0.0262 C   0  0  0  0  0
    1.4025    0.7528    3.1452 H   0  0  0  0  0
    1.1469    2.2791    2.2751 H   0  0  0  0  0
    2.1387    2.2676    3.7358 H   0  0  0  0  0
    4.2744    0.7409    3.7167 H   0  0  0  0  0
    6.2741    0.2097    2.3862 H   0  0  0  0  0
    4.2175    1.4893   -1.1894 H   0  0  0  0  0
    2.2127    1.9852    0.1398 H   0  0  0  0  0
    4.4919   -1.1128   -1.2475 H   0  0  0  0  0
    2.1903   -1.9364   -1.0804 H   0  0  0  0  0
    1.6998   -4.0676    0.0937 H   0  0  0  0  0
    3.5515   -5.3551    1.1375 H   0  0  0  0  0
    5.8416   -4.4527    1.1275 H   0  0  0  0  0
    9.1906   -2.5852   -0.8246 H   0  0  0  0  0
   10.1932   -1.5012   -1.6557 H   0  0  0  0  0
    7.7659    3.0734   -3.1399 H   0  0  0  0  0
    7.3866    5.4806   -3.3670 H   0  0  0  0  0
    6.4182    6.7849   -1.4913 H   0  0  0  0  0
    5.8885    5.6475    0.6494 H   0  0  0  0  0
    6.3434    3.2637    0.9391 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 21  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 26 27  2  0  0  0
 26 45  1  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL56115

>  <PubChem CID>
10959588

>  <Formula>
C24H19NOS

>  <Molecular Weight>
369.482000

>  <IUPAC Name>
[2-amino-4-(4-methylphenyl)-5-phenylthiophen-3-yl]-phenylmethanone

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=C(SC(=C2C(=O)C3=CC=CC=C3)N)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=C(SC(=C2C(=O)C3=CC=CC=C3)N)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H19NOS/c1-16-12-14-17(15-13-16)20-21(22(26)18-8-4-2-5-9-18)24(25)27-23(20)19-10-6-3-7-11-19/h2-15H,25H2,1H3

>  <InChI Key>
AFPFAYROMNFHMI-UHFFFAOYSA-N

