
 SCHEMBL452039

 56 58  0  0  0  0  0  0  0  0999 V2000
    1.3917    0.2384    1.3469 C   0  0  0  0  0
    2.0345    0.2453    0.0876 O   0  0  0  0  0
    2.8591    1.3323    0.0198 N   0  0  0  0  0
    2.3280    2.5995   -0.1545 C   0  0  0  0  0
    1.1195    2.7545   -0.1993 O   0  0  0  0  0
    3.1804    3.7081   -0.2738 C   0  0  0  0  0
    4.5685    3.4813   -0.2850 C   0  0  0  0  0
    5.5489    4.5920   -0.5608 C   0  0  0  0  0
    4.8465    5.8155   -1.1651 C   0  0  0  0  0
    3.6925    6.1133   -0.3440 N   0  0  0  0  0
    2.6200    5.1153   -0.4047 C   0  0  0  0  0
    3.5479    7.2688    0.4105 C   0  0  0  0  0
    2.4626    7.4873    0.9391 O   0  0  0  0  0
    4.6149    8.3238    0.6058 C   0  0  0  0  0
    4.1995    9.6528    0.8413 C   0  0  0  0  0
    5.1343   10.6782    1.0150 C   0  0  0  0  0
    6.5002   10.3982    0.9745 C   0  0  0  0  0
    6.9317    9.0864    0.7822 C   0  0  0  0  0
    6.0046    8.0553    0.6111 C   0  0  0  0  0
    7.6698   11.6880    1.1805 Cl  0  0  0  0  0
    5.0415    2.2295   -0.0895 N   0  0  0  0  0
    4.2186    1.1619    0.0739 C   0  0  0  0  0
    4.7869   -0.1331    0.2714 N   0  0  0  0  0
    6.2257   -0.3374    0.2845 C   0  0  0  0  0
    6.8817    0.4017    1.4292 C   0  0  0  0  0
    7.8351    1.4028    1.1773 C   0  0  0  0  0
    8.4420    2.0850    2.2370 C   0  0  0  0  0
    8.1080    1.7723    3.5668 C   0  0  0  0  0
    7.1570    0.7687    3.8159 C   0  0  0  0  0
    6.5474    0.0902    2.7552 C   0  0  0  0  0
    8.7513    2.4902    4.7285 C   0  0  0  0  0
    7.7735    3.1136    5.4831 F   0  0  0  0  0
    9.4186    1.5763    5.5227 F   0  0  0  0  0
    9.6568    3.4489    4.3057 F   0  0  0  0  0
    3.3765    1.2187   -4.2950 Cl  0  0  0  0  0
    1.2081   -0.8168    1.6429 H   0  0  0  0  0
    0.4068    0.7449    1.2658 H   0  0  0  0  0
    2.0030    0.7012    2.1523 H   0  0  0  0  0
    6.0737    4.8255    0.3885 H   0  0  0  0  0
    6.3027    4.2530   -1.3040 H   0  0  0  0  0
    5.5304    6.6559   -1.3501 H   0  0  0  0  0
    4.4815    5.5644   -2.1870 H   0  0  0  0  0
    2.1020    5.1758   -1.3862 H   0  0  0  0  0
    1.8668    5.2827    0.3945 H   0  0  0  0  0
    3.1474    9.9024    0.8703 H   0  0  0  0  0
    4.7938   11.6929    1.1774 H   0  0  0  0  0
    7.9922    8.8621    0.7710 H   0  0  0  0  0
    6.3925    7.0594    0.5082 H   0  0  0  0  0
    4.1716   -0.9515    0.3832 H   0  0  0  0  0
    6.6420   -0.0082   -0.6918 H   0  0  0  0  0
    6.4477   -1.4217    0.3954 H   0  0  0  0  0
    8.1065    1.6578    0.1606 H   0  0  0  0  0
    9.1711    2.8537    2.0149 H   0  0  0  0  0
    6.8893    0.5138    4.8336 H   0  0  0  0  0
    5.8167   -0.6811    2.9659 H   0  0  0  0  0
    2.9417    2.0691   -3.3056 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7 21  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 48  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 55  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 35 56  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL452039

>  <PubChem CID>
66690150

>  <Formula>
C23H21Cl2F3N4O3

>  <Molecular Weight>
529.341000

>  <IUPAC Name>
6-(4-chlorobenzoyl)-3-methoxy-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CON1C(=O)C2=C(CCN(C2)C(=O)C3=CC=C(C=C3)Cl)N=C1NCC4=CC=C(C=C4)C(F)(F)F.Cl

>  <Isomeric SMILES>
CON1C(=O)C2=C(CCN(C2)C(=O)C3=CC=C(C=C3)Cl)N=C1NCC4=CC=C(C=C4)C(F)(F)F.Cl

>  <InChI Std. ID>
InChI=1S/C23H20ClF3N4O3.ClH/c1-34-31-21(33)18-13-30(20(32)15-4-8-17(24)9-5-15)11-10-19(18)29-22(31)28-12-14-2-6-16(7-3-14)23(25,26)27;/h2-9H,10-13H2,1H3,(H,28,29);1H

>  <InChI Key>
ORHYAGINPZTTLT-UHFFFAOYSA-N

