
 CHEMBL3732064

 60 62  0  0  0  0  0  0  0  0999 V2000
    1.7445    0.3157   -1.1194 C   0  0  0  0  0
    2.5345    0.7716    0.1118 C   0  0  0  0  0
    1.7049    0.6195    1.3735 C   0  0  0  0  0
    1.3985    1.7471    2.1589 C   0  0  0  0  0
    0.6190    1.6180    3.3133 C   0  0  0  0  0
    0.1287    0.3585    3.7002 C   0  0  0  0  0
    0.4374   -0.7656    2.9185 C   0  0  0  0  0
    1.2204   -0.6383    1.7685 C   0  0  0  0  0
   -0.7242    0.1897    4.9332 C   0  0  0  0  0
   -1.9533   -0.3323    4.5723 F   0  0  0  0  0
   -0.1025   -0.6844    5.8061 F   0  0  0  0  0
   -0.9326    1.3919    5.5875 F   0  0  0  0  0
    3.7807    0.0129    0.2125 N   0  0  0  0  0
    5.0671    0.6505    0.1852 C   0  0  0  0  0
    5.1115    1.9977    0.0624 N   0  0  0  0  0
    6.2651    2.6904    0.0059 C   0  0  0  0  0
    7.4931    2.0134    0.0119 C   0  0  0  0  0
    8.8017    2.7770   -0.1770 C   0  0  0  0  0
    8.5377    4.1602   -0.6187 N   0  0  0  0  0
    7.5430    4.8610    0.1812 C   0  0  0  0  0
    6.1822    4.1882   -0.0734 C   0  0  0  0  0
    9.2286    4.7374   -1.6837 C   0  0  0  0  0
   10.1826    4.1346   -2.1673 O   0  0  0  0  0
    8.9215    6.1057   -2.2696 C   0  0  0  0  0
    9.9501    6.8916   -2.8429 C   0  0  0  0  0
    9.6631    8.1916   -3.3324 C   0  0  0  0  0
    8.3601    8.7057   -3.2414 C   0  0  0  0  0
    7.3448    7.9133   -2.7299 C   0  0  0  0  0
    7.6135    6.6313   -2.2775 C   0  0  0  0  0
    7.9790   10.3367   -3.7745 Cl  0  0  0  0  0
    7.4687    0.6187    0.1998 C   0  0  0  0  0
    8.5222    0.0056    0.2554 O   0  0  0  0  0
    6.2512   -0.0648    0.2914 N   0  0  0  0  0
    6.2548   -1.5415    0.4436 C   0  0  0  0  0
    5.5330   -1.9671    1.6530 C   0  0  0  0  0
    4.9712   -2.3851    2.6342 C   0  0  0  0  0
    1.6788    3.3690   -2.5632 Cl  0  0  0  0  0
    2.3419    0.4994   -2.0372 H   0  0  0  0  0
    0.7913    0.8818   -1.1943 H   0  0  0  0  0
    1.5096   -0.7677   -1.0701 H   0  0  0  0  0
    2.7417    1.8550   -0.0314 H   0  0  0  0  0
    1.7598    2.7287    1.8770 H   0  0  0  0  0
    0.3968    2.5025    3.8976 H   0  0  0  0  0
    0.0655   -1.7426    3.2000 H   0  0  0  0  0
    1.4396   -1.5194    1.1807 H   0  0  0  0  0
    3.7023   -1.0115    0.2849 H   0  0  0  0  0
    9.3154    2.7763    0.8120 H   0  0  0  0  0
    9.4588    2.2455   -0.9024 H   0  0  0  0  0
    7.5273    5.9719    0.0760 H   0  0  0  0  0
    7.8116    4.7309    1.2585 H   0  0  0  0  0
    5.7709    4.3911   -1.0790 H   0  0  0  0  0
    5.4632    4.5735    0.6809 H   0  0  0  0  0
   10.9730    6.5038   -2.8812 H   0  0  0  0  0
   10.4377    8.8143   -3.7647 H   0  0  0  0  0
    6.3272    8.2792   -2.6723 H   0  0  0  0  0
    6.7825    6.0636   -1.9356 H   0  0  0  0  0
    7.2886   -1.9476    0.5110 H   0  0  0  0  0
    5.7748   -2.0036   -0.4263 H   0  0  0  0  0
    4.3966   -2.7107    3.4623 H   0  0  0  0  0
    0.7390    2.6417   -3.2597 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8 45  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 31  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
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 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
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 20 50  1  0  0  0
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 27 28  1  0  0  0
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 28 29  2  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 57  1  0  0  0
 34 58  1  0  0  0
 35 36  3  0  0  0
 36 59  1  0  0  0
 37 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3732064

>  <PubChem CID>
57378578

>  <Formula>
C26H23Cl2F3N4O2

>  <Molecular Weight>
551.391000

>  <IUPAC Name>
6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=CC=C(C=C4)Cl)C(=O)N2CC#C.Cl

>  <Isomeric SMILES>
C[C@@H](C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=CC=C(C=C4)Cl)C(=O)N2CC#C.Cl

>  <InChI Std. ID>
InChI=1S/C26H22ClF3N4O2.ClH/c1-3-13-34-24(36)21-15-33(23(35)18-6-10-20(27)11-7-18)14-12-22(21)32-25(34)31-16(2)17-4-8-19(9-5-17)26(28,29)30;/h1,4-11,16H,12-15H2,2H3,(H,31,32);1H/t16-;/m0./s1

>  <InChI Key>
MIDAYWMQHTVYSD-NTISSMGPSA-N

