
 CHEMBL3665327

 53 57  0  0  0  0  0  0  0  0999 V2000
    1.0713   -0.0844    0.0028 C   0  0  0  0  0
    2.5197   -0.0893    0.0405 N   0  0  0  0  0
    3.3069   -1.2158   -0.0781 C   0  0  0  0  0
    4.6311   -0.8066   -0.0473 C   0  0  0  0  0
    5.8096   -1.7171   -0.1645 C   0  0  0  0  0
    5.7765   -2.8722    0.8368 C   0  0  0  0  0
    4.6896   -3.9168    0.5561 C   0  0  0  0  0
    3.3174   -3.4816    0.8132 N   0  0  0  0  0
    2.7764   -2.6045   -0.2217 C   0  0  0  0  0
    4.6387    0.6102    0.1201 C   0  0  0  0  0
    3.3127    1.0333    0.1888 C   0  0  0  0  0
    2.9763    2.3913    0.3776 C   0  0  0  0  0
    3.9882    3.3627    0.4809 C   0  0  0  0  0
    5.3201    2.9296    0.3978 C   0  0  0  0  0
    5.6551    1.5772    0.2230 C   0  0  0  0  0
    3.6737    4.7664    0.6896 N   0  0  0  0  0
    4.5794    5.6106    1.3321 C   0  0  0  0  0
    4.3357    6.9082    1.5496 C   0  0  0  0  0
    3.0918    7.5182    1.1286 C   0  0  0  0  0
    2.1850    6.7309    0.5266 C   0  0  0  0  0
    2.4399    5.2912    0.2409 C   0  0  0  0  0
    1.5674    4.7002   -0.3954 O   0  0  0  0  0
    2.7452    8.9424    1.3626 C   0  0  0  0  0
    1.4421    9.2182    1.6186 N   0  0  0  0  0
    1.0939   10.5078    1.8395 C   0  0  0  0  0
    1.9876   11.5653    1.8171 C   0  0  0  0  0
    3.3253   11.2671    1.5451 C   0  0  0  0  0
    3.7094    9.9457    1.3135 C   0  0  0  0  0
    1.5294   12.9671    2.0743 C   0  0  0  0  0
    2.1388   13.5211    3.1585 F   0  0  0  0  0
    1.7958   13.8007    1.0313 F   0  0  0  0  0
    0.1917   13.0729    2.3040 F   0  0  0  0  0
    0.7440   -0.6396   -0.8802 H   0  0  0  0  0
    0.6896    0.9349   -0.0667 H   0  0  0  0  0
    0.7055   -0.5567    0.9179 H   0  0  0  0  0
    5.8631   -2.1084   -1.1880 H   0  0  0  0  0
    6.7329   -1.1491   -0.0013 H   0  0  0  0  0
    6.7474   -3.3822    0.7977 H   0  0  0  0  0
    5.6695   -2.4874    1.8592 H   0  0  0  0  0
    4.8770   -4.7681    1.2218 H   0  0  0  0  0
    4.7879   -4.3124   -0.4623 H   0  0  0  0  0
    3.2731   -2.9932    1.7071 H   0  0  0  0  0
    2.9911   -2.9918   -1.2250 H   0  0  0  0  0
    1.6874   -2.6234   -0.1187 H   0  0  0  0  0
    1.9323    2.6635    0.4779 H   0  0  0  0  0
    6.1456    3.6343    0.4226 H   0  0  0  0  0
    6.6992    1.2856    0.1581 H   0  0  0  0  0
    5.4983    5.1779    1.7119 H   0  0  0  0  0
    5.0600    7.5074    2.0921 H   0  0  0  0  0
    1.2202    7.0965    0.1917 H   0  0  0  0  0
    0.0350   10.6590    2.0409 H   0  0  0  0  0
    4.0699   12.0604    1.5087 H   0  0  0  0  0
    4.7464    9.7211    1.0859 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3665327

>  <PubChem CID>
49869074

>  <Formula>
C24H21F3N4O

>  <Molecular Weight>
438.454000

>  <IUPAC Name>
1-(10-methyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]pyridin-2-one

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C2=C(CCCNC2)C3=C1C=C(C=C3)N4C=CC(=CC4=O)C5=NC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
CN1C2=C(CCCNC2)C3=C1C=C(C=C3)N4C=CC(=CC4=O)C5=NC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H21F3N4O/c1-30-21-12-17(5-6-19(21)18-3-2-9-28-14-22(18)30)31-10-8-15(11-23(31)32)20-7-4-16(13-29-20)24(25,26)27/h4-8,10-13,28H,2-3,9,14H2,1H3

>  <InChI Key>
APSUNACFKQHVBK-UHFFFAOYSA-N

