
 SCHEMBL448631

 54 57  0  0  0  0  0  0  0  0999 V2000
    2.2846    1.1883   -1.6979 C   0  0  0  0  0
    2.5089    1.4372   -0.2037 C   0  0  0  0  0
    1.3441    1.0492    0.6898 C   0  0  0  0  0
    0.4647   -0.0017    0.3943 C   0  0  0  0  0
   -0.5907   -0.3140    1.2580 C   0  0  0  0  0
   -0.7854    0.4099    2.4425 C   0  0  0  0  0
    0.1033    1.4476    2.7516 C   0  0  0  0  0
    1.1568    1.7574    1.8895 C   0  0  0  0  0
   -1.9214    0.0883    3.3812 C   0  0  0  0  0
   -1.4890   -0.2555    4.6260 F   0  0  0  0  0
   -2.7655    1.1430    3.5572 F   0  0  0  0  0
   -2.7019   -0.9458    2.9592 F   0  0  0  0  0
    3.6827    0.7016    0.2258 N   0  0  0  0  0
    4.9468    1.2278    0.1597 C   0  0  0  0  0
    5.1508    2.5014    0.3141 N   0  0  0  0  0
    6.4420    2.9624    0.2818 C   0  0  0  0  0
    7.5317    2.1932    0.1248 C   0  0  0  0  0
    8.9443    2.6879    0.0955 C   0  0  0  0  0
    9.0354    4.1514    0.2074 N   0  0  0  0  0
    7.9827    4.8257    0.9671 C   0  0  0  0  0
    6.5894    4.4429    0.4832 C   0  0  0  0  0
   10.2431    4.7410   -0.2017 C   0  0  0  0  0
   11.0874    4.0672   -0.7941 O   0  0  0  0  0
   10.4692    6.1538    0.0756 C   0  0  0  0  0
   10.3697    6.8684    1.2591 C   0  0  0  0  0
   10.6762    8.2530    1.0886 C   0  0  0  0  0
   11.0503    8.5182   -0.2025 C   0  0  0  0  0
   11.0246    7.1590   -1.2059 S   0  0  0  0  0
   11.5243   10.0412   -0.8378 Cl  0  0  0  0  0
    7.3212    0.7325   -0.0428 C   0  0  0  0  0
    8.2793   -0.0302   -0.1348 O   0  0  0  0  0
    5.9937    0.3665   -0.0881 N   0  0  0  0  0
    5.6945   -1.0107   -0.1795 O   0  0  0  0  0
    5.5993   -1.3694   -1.5573 C   0  0  0  0  0
    3.1239    1.5839   -2.2816 H   0  0  0  0  0
    1.3695    1.6773   -2.0480 H   0  0  0  0  0
    2.2137    0.1201   -1.9321 H   0  0  0  0  0
    2.6596    2.5182   -0.0859 H   0  0  0  0  0
    0.5831   -0.5952   -0.5086 H   0  0  0  0  0
   -1.2624   -1.1318    0.9994 H   0  0  0  0  0
   -0.0191    2.0193    3.6706 H   0  0  0  0  0
    1.8430    2.5601    2.1587 H   0  0  0  0  0
    3.6318   -0.3049    0.1259 H   0  0  0  0  0
    9.5071    2.2682    0.9376 H   0  0  0  0  0
    9.4295    2.3658   -0.8329 H   0  0  0  0  0
    8.0632    5.9108    0.8937 H   0  0  0  0  0
    8.1187    4.5495    2.0201 H   0  0  0  0  0
    6.3744    4.9453   -0.4678 H   0  0  0  0  0
    5.8555    4.8038    1.2143 H   0  0  0  0  0
   10.0806    6.4253    2.2047 H   0  0  0  0  0
   10.6382    8.9991    1.8724 H   0  0  0  0  0
    5.4106   -2.4448   -1.6162 H   0  0  0  0  0
    6.5274   -1.1463   -2.0914 H   0  0  0  0  0
    4.7601   -0.8489   -2.0302 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8 42  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 43  1  0  0  0
 14 15  2  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 30  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 28  1  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 28  1  0  0  0
 27 29  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 52  1  0  0  0
 34 53  1  0  0  0
 34 54  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL448631

>  <PubChem CID>
66689025

>  <Formula>
C22H20ClF3N4O3S

>  <Molecular Weight>
512.932000

>  <IUPAC Name>
6-(5-chlorothiophene-2-carbonyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=CC=C(S4)Cl)C(=O)N2OC

>  <Isomeric SMILES>
C[C@@H](C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=CC=C(S4)Cl)C(=O)N2OC

>  <InChI Std. ID>
InChI=1S/C22H20ClF3N4O3S/c1-12(13-3-5-14(6-4-13)22(24,25)26)27-21-28-16-9-10-29(11-15(16)19(31)30(21)33-2)20(32)17-7-8-18(23)34-17/h3-8,12H,9-11H2,1-2H3,(H,27,28)/t12-/m0/s1

>  <InChI Key>
NUWZTQHXTNFRCY-LBPRGKRZSA-N

