
 CHEMBL99053

 63 68  0  0  0  0  0  0  0  0999 V2000
    1.9495    1.1539    1.8816 C   0  0  0  0  0
    3.3207    0.7749    2.1781 N   0  0  0  0  0
    3.5274    0.1853    3.4944 C   0  0  0  0  0
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    6.1410    2.8390   -0.3582 C   0  0  0  0  0
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    3.3196    6.4788   -0.0655 C   0  0  0  0  0
    4.6829    6.1604    0.0008 C   0  0  0  0  0
    0.9095    5.8556   -0.3676 C   0  0  0  0  0
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   -0.8612    7.3234   -1.2004 C   0  0  0  0  0
    0.4906    6.9794   -1.1067 C   0  0  0  0  0
   -3.1077    6.8668   -0.6527 F   0  0  0  0  0
    7.6945    4.8719   -0.0774 C   0  0  0  0  0
    7.7559    6.0990   -0.0823 O   0  0  0  0  0
    8.9390    4.0950   -0.0812 C   0  0  0  0  0
    9.3090    2.9615    0.6286 C   0  0  0  0  0
    8.7104    2.0719    1.6605 C   0  0  0  0  0
   10.0736    0.9734    2.2171 S   0  0  0  0  0
   11.2156    1.4711    0.8745 C   0  0  0  0  0
   10.6003    2.6502    0.2775 N   0  0  0  0  0
   11.1261    3.5864   -0.5511 C   0  0  0  0  0
   10.1236    4.4982   -0.7954 C   0  0  0  0  0
   11.4390    0.3621   -0.1254 C   0  0  0  0  0
   10.6116    0.1570   -1.2301 C   0  0  0  0  0
   10.7836   -0.8252   -2.1456 N   0  0  0  0  0
   11.8218   -1.6625   -1.9514 C   0  0  0  0  0
   12.6951   -1.5645   -0.8827 C   0  0  0  0  0
   12.4976   -0.5410    0.0414 C   0  0  0  0  0
    1.8837    1.8506    1.0523 H   0  0  0  0  0
    1.5052    1.6335    2.7594 H   0  0  0  0  0
    1.3855    0.2497    1.6357 H   0  0  0  0  0
    3.1586    0.8800    4.2556 H   0  0  0  0  0
    4.5799   -0.0239    3.7000 H   0  0  0  0  0
    2.9617   -0.7496    3.5514 H   0  0  0  0  0
    3.1405    1.3412   -0.4648 H   0  0  0  0  0
    4.6965    0.6438   -0.8459 H   0  0  0  0  0
    6.8051    1.9998   -0.5158 H   0  0  0  0  0
    2.0272    3.3781   -0.5572 H   0  0  0  0  0
    3.0377    7.5250    0.0368 H   0  0  0  0  0
    5.4115    6.9584    0.1254 H   0  0  0  0  0
    0.1916    4.2202    0.8667 H   0  0  0  0  0
   -2.1960    4.8255    0.6642 H   0  0  0  0  0
   -1.1730    8.1938   -1.7687 H   0  0  0  0  0
    1.2197    7.5964   -1.6290 H   0  0  0  0  0
    8.3188    2.6362    2.5101 H   0  0  0  0  0
    7.9303    1.4316    1.2515 H   0  0  0  0  0
   12.1647    1.8037    1.3109 H   0  0  0  0  0
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   10.2141    5.3825   -1.4159 H   0  0  0  0  0
    9.7546    0.7952   -1.4326 H   0  0  0  0  0
   11.9344   -2.4413   -2.7000 H   0  0  0  0  0
   13.5091   -2.2719   -0.7702 H   0  0  0  0  0
   13.1704   -0.4562    0.8920 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
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  2  4  1  0  0  0
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  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
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  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
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 38 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL99053

>  <PubChem CID>
10324525

>  <Formula>
C30H25FN4O2S

>  <Molecular Weight>
524.614000

>  <IUPAC Name>
2-[6-(4-fluorophenyl)-3-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl)indol-1-yl]-N,N-dimethylacetamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)C(=O)CN1C=C(C2=C1C=C(C=C2)C3=CC=C(C=C3)F)C(=O)C4=C5CSC(N5C=C4)C6=CN=CC=C6

>  <Isomeric SMILES>
CN(C)C(=O)CN1C=C(C2=C1C=C(C=C2)C3=CC=C(C=C3)F)C(=O)C4=C5CSC(N5C=C4)C6=CN=CC=C6

>  <InChI Std. ID>
InChI=1S/C30H25FN4O2S/c1-33(2)28(36)17-34-16-25(23-10-7-20(14-26(23)34)19-5-8-22(31)9-6-19)29(37)24-11-13-35-27(24)18-38-30(35)21-4-3-12-32-15-21/h3-16,30H,17-18H2,1-2H3

>  <InChI Key>
AGOMXNDZHSMSMU-UHFFFAOYSA-N

