
 LPA2 antagonist 1

 54 57  0  0  0  0  0  0  0  0999 V2000
    4.5457    0.7156   -5.8154 C   0  0  0  0  0
    4.7933   -0.0477   -4.5582 C   0  0  0  0  0
    3.9487   -0.0569   -3.4654 C   0  0  0  0  0
    4.5675   -0.9687   -2.1622 S   0  0  0  0  0
    5.9881   -1.3878   -3.0370 C   0  0  0  0  0
    5.9522   -0.8640   -4.3250 C   0  0  0  0  0
    6.9425   -1.0832   -5.2252 N   0  0  0  0  0
    7.9484   -1.8273   -4.7592 C   0  0  0  0  0
    8.0966   -2.3244   -3.5226 N   0  0  0  0  0
    7.1154   -2.1097   -2.6197 C   0  0  0  0  0
    7.2708   -2.5728   -1.3023 N   0  0  0  0  0
    8.5449   -2.1272   -0.7041 C   0  0  0  0  0
    8.2406   -1.4086    0.6175 C   0  0  0  0  0
    9.4828   -3.3514   -0.4891 C   0  0  0  0  0
   10.7468   -3.0016    0.1858 N   0  0  0  0  0
   11.4007   -4.1656    0.8222 C   0  0  0  0  0
   12.2141   -5.0778   -0.1208 C   0  0  0  0  0
   13.1787   -4.2538   -0.8843 N   0  0  0  0  0
   12.5027   -3.2001   -1.6709 C   0  0  0  0  0
   11.7046   -2.2986   -0.7004 C   0  0  0  0  0
   14.6045   -4.9299   -1.4488 S   0  0  0  0  0
   15.4170   -3.8633   -1.9987 O   0  0  0  0  0
   15.1277   -5.8146   -0.4298 O   0  0  0  0  0
   14.1015   -5.9661   -2.8044 C   0  0  0  0  0
   14.4835   -5.6371   -4.1084 C   0  0  0  0  0
   14.1607   -6.4989   -5.1608 C   0  0  0  0  0
   13.4534   -7.6821   -4.9083 C   0  0  0  0  0
   13.0876   -8.0101   -3.5984 C   0  0  0  0  0
   13.4260   -7.1620   -2.5424 C   0  0  0  0  0
   13.0156   -8.7862   -6.1624 Cl  0  0  0  0  0
   14.6798   -6.0548   -6.7477 Cl  0  0  0  0  0
    5.4762    1.1523   -6.1938 H   0  0  0  0  0
    3.8443    1.5392   -5.6433 H   0  0  0  0  0
    4.1286    0.0609   -6.5861 H   0  0  0  0  0
    2.9978    0.4495   -3.3626 H   0  0  0  0  0
    8.7472   -2.0465   -5.4606 H   0  0  0  0  0
    6.4610   -2.2930   -0.7524 H   0  0  0  0  0
    9.0441   -1.3924   -1.3482 H   0  0  0  0  0
    7.8043   -2.0927    1.3531 H   0  0  0  0  0
    7.5278   -0.5914    0.4585 H   0  0  0  0  0
    9.1471   -0.9719    1.0489 H   0  0  0  0  0
    9.6671   -3.8611   -1.4427 H   0  0  0  0  0
    8.9292   -4.0693    0.1322 H   0  0  0  0  0
   10.6667   -4.7664    1.3734 H   0  0  0  0  0
   12.0843   -3.7719    1.5862 H   0  0  0  0  0
   12.7359   -5.8221    0.4888 H   0  0  0  0  0
   11.5432   -5.6041   -0.8084 H   0  0  0  0  0
   13.2319   -2.5776   -2.1978 H   0  0  0  0  0
   11.8423   -3.6561   -2.4165 H   0  0  0  0  0
   12.4229   -1.7840   -0.0479 H   0  0  0  0  0
   11.2102   -1.5038   -1.2677 H   0  0  0  0  0
   15.0539   -4.7311   -4.3045 H   0  0  0  0  0
   12.5541   -8.9360   -3.3929 H   0  0  0  0  0
   13.1785   -7.4508   -1.5233 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
LPA2 antagonist 1

>  <PubChem CID>
24882686

>  <Formula>
C20H23Cl2N5O2S2

>  <Molecular Weight>
500.457000

>  <IUPAC Name>
N-[(2S)-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]propan-2-yl]-7-methylthieno[3,2-d]pyrimidin-4-amine

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CSC2=C1N=CN=C2NC(C)CN3CCN(CC3)S(=O)(=O)C4=CC(=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
CC1=CSC2=C1N=CN=C2N[C@@H](C)CN3CCN(CC3)S(=O)(=O)C4=CC(=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C20H23Cl2N5O2S2/c1-13-11-30-19-18(13)23-12-24-20(19)25-14(2)10-26-5-7-27(8-6-26)31(28,29)15-3-4-16(21)17(22)9-15/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H,23,24,25)/t14-/m0/s1

>  <InChI Key>
BPRNMVDTWIHULJ-AWEZNQCLSA-N

