
 CHEMBL3728776

 62 66  0  0  0  0  0  0  0  0999 V2000
    1.0345    2.8046    0.3129 C   0  0  0  0  0
    1.7032    2.0050    1.4341 C   0  0  0  0  0
    0.6822    1.2229    2.2481 C   0  0  0  0  0
   -0.1908    0.2991    1.6498 C   0  0  0  0  0
   -1.1353   -0.3918    2.4143 C   0  0  0  0  0
   -1.2265   -0.1791    3.7965 C   0  0  0  0  0
   -0.3422    0.7268    4.3996 C   0  0  0  0  0
    0.6028    1.4161    3.6352 C   0  0  0  0  0
   -2.2581   -0.8946    4.6337 C   0  0  0  0  0
   -1.6999   -1.6284    5.6360 F   0  0  0  0  0
   -3.1236   -0.0338    5.2383 F   0  0  0  0  0
   -3.0319   -1.7621    3.9230 F   0  0  0  0  0
    2.6686    1.0858    0.8718 N   0  0  0  0  0
    3.9318    1.4332    0.4738 C   0  0  0  0  0
    4.3621    2.6611    0.5273 N   0  0  0  0  0
    5.6472    2.9176    0.1110 C   0  0  0  0  0
    6.4990    1.9869   -0.3383 C   0  0  0  0  0
    7.8866    2.2302   -0.8144 C   0  0  0  0  0
    8.3276    3.6180   -0.7076 N   0  0  0  0  0
    7.6390    4.4513    0.2851 C   0  0  0  0  0
    6.1124    4.3468    0.1996 C   0  0  0  0  0
    9.5839    4.0598   -1.1473 C   0  0  0  0  0
   10.0406    5.1375   -0.7603 O   0  0  0  0  0
   10.3652    3.2560   -2.1609 C   0  0  0  0  0
   10.4785    1.9223   -2.3165 C   0  0  0  0  0
   11.3050    1.5770   -3.4481 C   0  0  0  0  0
   11.5134    0.3382   -3.9129 C   0  0  0  0  0
   12.3956    0.0757   -5.1048 C   0  0  0  0  0
   13.0347    1.3201   -5.7675 C   0  0  0  0  0
   12.7137    2.6466   -5.1329 C   0  0  0  0  0
   11.8996    2.7298   -4.0775 C   0  0  0  0  0
   11.3722    4.1894   -3.2976 S   0  0  0  0  0
    6.0449    0.5794   -0.3666 C   0  0  0  0  0
    6.8189   -0.3167   -0.6976 O   0  0  0  0  0
    4.7308    0.4183   -0.0071 N   0  0  0  0  0
    4.2528   -0.9049    0.1114 O   0  0  0  0  0
    3.7737   -1.3500   -1.1566 C   0  0  0  0  0
    1.7636    3.4350   -0.2074 H   0  0  0  0  0
    0.2494    3.4573    0.7094 H   0  0  0  0  0
    0.5813    2.1529   -0.4430 H   0  0  0  0  0
    2.2123    2.7113    2.1020 H   0  0  0  0  0
   -0.1459    0.1141    0.5780 H   0  0  0  0  0
   -1.8061   -1.0946    1.9214 H   0  0  0  0  0
   -0.3907    0.9041    5.4735 H   0  0  0  0  0
    1.2740    2.1142    4.1331 H   0  0  0  0  0
    2.5315    0.0979    1.0555 H   0  0  0  0  0
    8.5786    1.6325   -0.2109 H   0  0  0  0  0
    7.9430    1.9342   -1.8659 H   0  0  0  0  0
    7.9243    5.5030    0.1689 H   0  0  0  0  0
    7.9912    4.1300    1.2736 H   0  0  0  0  0
    5.7503    4.8857   -0.6846 H   0  0  0  0  0
    5.6785    4.8357    1.0802 H   0  0  0  0  0
   10.0330    1.1492   -1.7141 H   0  0  0  0  0
   11.0423   -0.5208   -3.4433 H   0  0  0  0  0
   13.1946   -0.6085   -4.7936 H   0  0  0  0  0
   11.8088   -0.4643   -5.8586 H   0  0  0  0  0
   12.7130    1.3604   -6.8159 H   0  0  0  0  0
   14.1236    1.1915   -5.7874 H   0  0  0  0  0
   13.1461    3.5395   -5.5737 H   0  0  0  0  0
    4.2000   -2.3363   -1.3585 H   0  0  0  0  0
    4.0366   -0.6768   -1.9800 H   0  0  0  0  0
    2.6852   -1.4421   -1.1037 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 35  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 33  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 32  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 37 60  1  0  0  0
 37 61  1  0  0  0
 37 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3728776

>  <PubChem CID>
127024134

>  <Formula>
C26H25F3N4O3S

>  <Molecular Weight>
530.566000

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

>  <XlogP>
3.5

>  <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=CC5=CCCC=C5S4)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=CC5=CCCC=C5S4)C(=O)N2OC

>  <InChI Std. ID>
InChI=1S/C26H25F3N4O3S/c1-15(16-7-9-18(10-8-16)26(27,28)29)30-25-31-20-11-12-32(14-19(20)23(34)33(25)36-2)24(35)22-13-17-5-3-4-6-21(17)37-22/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,30,31)/t15-/m0/s1

>  <InChI Key>
FIEFCDCONVIYRN-HNNXBMFYSA-N

