
 CHEMBL201889

 51 55  0  0  0  0  0  0  0  0999 V2000
    3.8236   -1.8173   -8.5276 C   0  0  0  0  0
    5.2360   -1.8210   -8.0757 C   0  0  0  0  0
    5.5698   -1.2640   -6.9074 N   0  0  0  0  0
    6.9064   -1.4688   -6.7830 N   0  0  0  0  0
    7.4119   -2.1249   -7.8836 C   0  0  0  0  0
    6.3578   -2.3601   -8.7337 C   0  0  0  0  0
    7.5988   -1.0506   -5.6102 C   0  0  0  0  0
    6.9170   -0.2944   -4.6429 C   0  0  0  0  0
    7.5419    0.0917   -3.4385 C   0  0  0  0  0
    8.8660   -0.3265   -3.2007 C   0  0  0  0  0
    9.5739   -1.0023   -4.2077 C   0  0  0  0  0
    8.9401   -1.3818   -5.3968 C   0  0  0  0  0
    9.5419    0.0188   -1.9230 C   0  0  0  0  0
    9.4738    1.2149   -1.6292 O   0  0  0  0  0
   10.2682   -0.9150   -1.1404 N   0  0  0  0  0
   11.1026   -0.2713   -0.1193 C   0  0  0  0  0
   11.4636   -1.0916    1.0807 C   0  0  0  0  0
   12.3730   -2.1282    0.9194 C   0  0  0  0  0
   12.7098   -2.5361   -0.3906 N   0  0  0  0  0
   11.6362   -3.0410   -1.1926 C   0  0  0  0  0
   11.7928   -4.3437   -1.7054 C   0  0  0  0  0
   10.7391   -4.9981   -2.3333 C   0  0  0  0  0
    9.5088   -4.3636   -2.4336 C   0  0  0  0  0
    9.3586   -3.0492   -1.9793 C   0  0  0  0  0
   10.4319   -2.3226   -1.4350 C   0  0  0  0  0
   12.8523   -2.8635    1.9436 N   0  0  0  0  0
   12.3502   -2.5989    3.1699 C   0  0  0  0  0
   11.4014   -1.6219    3.4230 C   0  0  0  0  0
   10.9608   -0.8439    2.3589 C   0  0  0  0  0
    6.7826    0.9628   -2.4626 C   0  0  0  0  0
    6.8602    0.5330   -1.1737 F   0  0  0  0  0
    7.1757    2.2647   -2.4821 F   0  0  0  0  0
    5.4420    1.0004   -2.7344 F   0  0  0  0  0
    3.4569   -0.7920   -8.6394 H   0  0  0  0  0
    3.1877   -2.3361   -7.8026 H   0  0  0  0  0
    3.7165   -2.3235   -9.4922 H   0  0  0  0  0
    8.4592   -2.3632   -7.9830 H   0  0  0  0  0
    6.3935   -2.8561   -9.6934 H   0  0  0  0  0
    5.8837    0.0095   -4.8231 H   0  0  0  0  0
   10.6196   -1.2672   -4.0600 H   0  0  0  0  0
    9.5169   -1.9540   -6.1178 H   0  0  0  0  0
   10.5992    0.6317    0.2485 H   0  0  0  0  0
   12.0119    0.0961   -0.6160 H   0  0  0  0  0
   13.4067   -3.2635   -0.2374 H   0  0  0  0  0
   12.7292   -4.8802   -1.5701 H   0  0  0  0  0
   10.8648   -6.0137   -2.6955 H   0  0  0  0  0
    8.6602   -4.8875   -2.8674 H   0  0  0  0  0
    8.3668   -2.6091   -2.0459 H   0  0  0  0  0
   12.7315   -3.2263    3.9705 H   0  0  0  0  0
   11.0193   -1.4668    4.4260 H   0  0  0  0  0
   10.2293   -0.0575    2.5253 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 41  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 25  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 29  1  0  0  0
 17 18  2  0  0  0
 18 26  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 28 29  2  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL201889

>  <PubChem CID>
9824954

>  <Formula>
C24H18F3N5O

>  <Molecular Weight>
449.437000

>  <IUPAC Name>
5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methanone

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NN(C=C1)C2=CC(=C(C=C2)C(=O)N3CC4=C(NC5=CC=CC=C53)N=CC=C4)C(F)(F)F

>  <Isomeric SMILES>
CC1=NN(C=C1)C2=CC(=C(C=C2)C(=O)N3CC4=C(NC5=CC=CC=C53)N=CC=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H18F3N5O/c1-15-10-12-32(30-15)17-8-9-18(19(13-17)24(25,26)27)23(33)31-14-16-5-4-11-28-22(16)29-20-6-2-3-7-21(20)31/h2-13H,14H2,1H3,(H,28,29)

>  <InChI Key>
FOMNYBUNFIUPHX-UHFFFAOYSA-N

