
 SCHEMBL447217

 69 72  0  0  0  0  0  0  0  0999 V2000
    2.0634    0.3841   -1.3865 C   0  0  0  0  0
    2.5771    1.2731   -0.2474 C   0  0  0  0  0
    1.4532    1.6226    0.7253 C   0  0  0  0  0
    1.0882    2.9701    0.9471 C   0  0  0  0  0
    0.0353    3.2912    1.8156 C   0  0  0  0  0
   -0.6779    2.2754    2.4741 C   0  0  0  0  0
   -0.3184    0.9362    2.2502 C   0  0  0  0  0
    0.7374    0.6139    1.3887 C   0  0  0  0  0
   -1.8197    2.5989    3.4126 C   0  0  0  0  0
   -2.9823    2.0067    2.9530 F   0  0  0  0  0
   -1.5346    2.1085    4.6741 F   0  0  0  0  0
   -2.0354    3.9632    3.5136 F   0  0  0  0  0
    3.6879    0.5619    0.3827 N   0  0  0  0  0
    4.9946    1.1317    0.4227 C   0  0  0  0  0
    5.1162    2.4852    0.4599 N   0  0  0  0  0
    6.3119    3.1109    0.4214 C   0  0  0  0  0
    7.4778    2.3541    0.2817 C   0  0  0  0  0
    8.8114    3.0466    0.0410 C   0  0  0  0  0
    8.6374    4.4932   -0.2019 N   0  0  0  0  0
    7.7754    5.1540    0.7508 C   0  0  0  0  0
    6.3518    4.6171    0.5255 C   0  0  0  0  0
    9.3146    5.1216   -1.2445 C   0  0  0  0  0
   10.0184    4.4272   -1.9667 O   0  0  0  0  0
    9.3383    6.6167   -1.5577 C   0  0  0  0  0
   10.5145    7.1067   -2.1785 C   0  0  0  0  0
   10.6579    8.4518   -2.5235 C   0  0  0  0  0
    9.6276    9.3539   -2.2708 C   0  0  0  0  0
    8.4487    8.9041   -1.6699 C   0  0  0  0  0
    8.2934    7.5503   -1.3215 C   0  0  0  0  0
    9.7739   10.7351   -2.6591 C   0  0  0  0  0
    9.9117   11.8399   -2.9766 N   0  0  0  0  0
    7.3749    0.9482    0.3295 C   0  0  0  0  0
    8.3939    0.2816    0.2701 O   0  0  0  0  0
    6.1186    0.3334    0.3925 N   0  0  0  0  0
    5.9515   -1.0859    0.3041 N   0  0  0  0  0
    6.3501   -1.8094    1.5279 C   0  0  0  0  0
    6.1739   -3.3310    1.3134 C   0  0  0  0  0
    6.9135   -3.7650    0.1885 O   0  0  0  0  0
    6.3798   -3.1565   -0.9727 C   0  0  0  0  0
    6.5859   -1.6434   -0.9117 C   0  0  0  0  0
   -0.4848   -4.0146   -3.2085 Cl  0  0  0  0  0
    2.8929    0.1756   -2.0964 H   0  0  0  0  0
    1.2233    0.8573   -1.9321 H   0  0  0  0  0
    1.7231   -0.5940   -0.9816 H   0  0  0  0  0
    2.9419    2.2187   -0.7115 H   0  0  0  0  0
    1.6113    3.7770    0.4474 H   0  0  0  0  0
   -0.2245    4.3322    1.9688 H   0  0  0  0  0
   -0.8605    0.1387    2.7419 H   0  0  0  0  0
    0.9886   -0.4243    1.2279 H   0  0  0  0  0
    3.5766   -0.4480    0.5542 H   0  0  0  0  0
    9.4498    2.8850    0.9363 H   0  0  0  0  0
    9.3199    2.5525   -0.8151 H   0  0  0  0  0
    7.7908    6.2432    0.7475 H   0  0  0  0  0
    8.1266    4.8953    1.7737 H   0  0  0  0  0
    5.9127    5.0204   -0.4100 H   0  0  0  0  0
    5.7344    4.9459    1.3884 H   0  0  0  0  0
   11.3404    6.4395   -2.3902 H   0  0  0  0  0
   11.5759    8.7871   -2.9941 H   0  0  0  0  0
    7.6407    9.6025   -1.4859 H   0  0  0  0  0
    7.3406    7.2662   -0.9162 H   0  0  0  0  0
    5.7000   -1.5041    2.3780 H   0  0  0  0  0
    7.4081   -1.6021    1.7854 H   0  0  0  0  0
    6.5364   -3.8791    2.2096 H   0  0  0  0  0
    5.1018   -3.6149    1.1955 H   0  0  0  0  0
    6.9214   -3.5490   -1.8604 H   0  0  0  0  0
    5.3064   -3.4163   -1.1056 H   0  0  0  0  0
    7.6814   -1.5028   -0.9104 H   0  0  0  0  0
    6.1624   -1.1614   -1.8172 H   0  0  0  0  0
   -0.5407   -2.6437   -3.3069 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  5  6  2  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 48  1  0  0  0
  8 49  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 50  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 32  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 30 31  3  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 35 40  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 61  1  0  0  0
 36 62  1  0  0  0
 37 38  1  0  0  0
 37 63  1  0  0  0
 37 64  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 65  1  0  0  0
 39 66  1  0  0  0
 40 67  1  0  0  0
 40 68  1  0  0  0
 41 69  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL447217

>  <PubChem CID>
66688635

>  <Formula>
C28H28ClF3N6O3

>  <Molecular Weight>
589.016000

>  <IUPAC Name>
4-[3-morpholin-4-yl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=CC=C(C=C4)C#N)C(=O)N2N5CCOCC5.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)C#N)C(=O)N2N5CCOCC5.Cl

>  <InChI Std. ID>
InChI=1S/C28H27F3N6O3.ClH/c1-18(20-6-8-22(9-7-20)28(29,30)31)33-27-34-24-10-11-35(25(38)21-4-2-19(16-32)3-5-21)17-23(24)26(39)37(27)36-12-14-40-15-13-36;/h2-9,18H,10-15,17H2,1H3,(H,33,34);1H/t18-;/m0./s1

>  <InChI Key>
OHAABHVUZHEBAH-FERBBOLQSA-N

