
 CHEMBL2204935

 60 66  0  0  0  0  0  0  0  0999 V2000
    1.7572   -1.3706    0.1911 C   0  0  0  0  0
    2.8265   -0.3756    0.3825 C   0  0  0  0  0
    4.0908   -0.4219    0.0303 N   0  0  0  0  0
    4.5663    0.7957    0.4908 C   0  0  0  0  0
    3.6271    1.5706    1.0627 N   0  0  0  0  0
    2.4784    0.7838    1.0092 O   0  0  0  0  0
    6.0210    1.2406    0.2732 C   0  0  0  0  0
    6.5589    2.0039    1.4623 C   0  0  0  0  0
    7.4702    1.5542    2.3963 C   0  0  0  0  0
    8.0745    0.2002    2.2836 C   0  0  0  0  0
    7.2439   -0.6760    1.3011 C   0  0  0  0  0
    6.8770    0.0280    0.0423 N   0  0  0  0  0
    8.0345   -1.9130    0.9687 C   0  0  0  0  0
    8.0475   -3.0566    1.6198 N   0  0  0  0  0
    8.9299   -3.8554    0.9356 C   0  0  0  0  0
    9.4794   -3.2009   -0.1524 C   0  0  0  0  0
    8.8854   -1.9621   -0.1091 N   0  0  0  0  0
   10.4337   -3.6259   -1.1732 C   0  0  0  0  0
   10.5401   -4.9823   -1.5204 C   0  0  0  0  0
   11.4487   -5.4003   -2.4967 C   0  0  0  0  0
   12.2563   -4.4635   -3.1267 C   0  0  0  0  0
   12.1739   -3.1170   -2.7984 C   0  0  0  0  0
   11.2643   -2.6982   -1.8231 C   0  0  0  0  0
   13.1279   -4.8633   -4.0616 F   0  0  0  0  0
    7.6543    2.5810    3.3593 C   0  0  0  0  0
    8.4322    2.7115    4.5261 C   0  0  0  0  0
    8.3618    3.8960    5.2691 C   0  0  0  0  0
    7.5351    4.9415    4.8638 C   0  0  0  0  0
    6.7552    4.8372    3.7084 C   0  0  0  0  0
    6.8349    3.6463    2.9772 C   0  0  0  0  0
    6.1813    3.2720    1.8233 N   0  0  0  0  0
    6.1740    2.0589   -0.9996 C   0  0  0  0  0
    7.3306    2.6136   -1.5304 C   0  0  0  0  0
    6.9722    3.2532   -2.6773 N   0  0  0  0  0
    5.6580    3.1753   -2.9411 N   0  0  0  0  0
    5.1761    2.4463   -1.9320 C   0  0  0  0  0
    7.8376    3.9684   -3.5827 C   0  0  0  0  0
    0.7913   -0.8822    0.0288 H   0  0  0  0  0
    1.6759   -2.0150    1.0711 H   0  0  0  0  0
    1.9691   -1.9991   -0.6791 H   0  0  0  0  0
    9.1077    0.3089    1.9282 H   0  0  0  0  0
    8.1171   -0.2832    3.2672 H   0  0  0  0  0
    6.3239   -0.9993    1.8071 H   0  0  0  0  0
    6.2836   -0.6101   -0.4969 H   0  0  0  0  0
    9.1302   -4.8656    1.2691 H   0  0  0  0  0
    8.9987   -1.2056   -0.7695 H   0  0  0  0  0
    9.9082   -5.7278   -1.0427 H   0  0  0  0  0
   11.5278   -6.4481   -2.7676 H   0  0  0  0  0
   12.8203   -2.4028   -3.2979 H   0  0  0  0  0
   11.2314   -1.6425   -1.5675 H   0  0  0  0  0
    9.0759    1.9003    4.8528 H   0  0  0  0  0
    8.9571    3.9972    6.1731 H   0  0  0  0  0
    7.4923    5.8522    5.4565 H   0  0  0  0  0
    6.1093    5.6520    3.3979 H   0  0  0  0  0
    5.5054    3.8440    1.3335 H   0  0  0  0  0
    8.3531    2.5932   -1.1780 H   0  0  0  0  0
    4.1151    2.2294   -1.9179 H   0  0  0  0  0
    8.8644    3.9300   -3.2112 H   0  0  0  0  0
    7.4985    5.0058   -3.6374 H   0  0  0  0  0
    7.7784    3.4916   -4.5645 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 43  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 31 55  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33 56  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 36 57  1  0  0  0
 37 58  1  0  0  0
 37 59  1  0  0  0
 37 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2204935

>  <PubChem CID>
56927659

>  <Formula>
C27H23FN8O

>  <Molecular Weight>
494.534000

>  <IUPAC Name>
3-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC(=NO1)C2(C3=C(CC(N2)C4=NC=C(N4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3)C7=CN(N=C7)C

>  <Isomeric SMILES>
CC1=NC(=NO1)[C@]2(C3=C(C[C@@H](N2)C4=NC=C(N4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3)C7=CN(N=C7)C

>  <InChI Std. ID>
InChI=1S/C27H23FN8O/c1-15-31-26(35-37-15)27(17-12-30-36(2)14-17)24-20(19-5-3-4-6-21(19)32-24)11-22(34-27)25-29-13-23(33-25)16-7-9-18(28)10-8-16/h3-10,12-14,22,32,34H,11H2,1-2H3,(H,29,33)/t22-,27-/m1/s1

>  <InChI Key>
NTIFDLOQPKMIJK-AJTFRIOCSA-N

