
 CHEMBL2204942

 52 57  0  0  0  0  0  0  0  0999 V2000
    0.9591    0.2893    1.1641 C   0  0  0  0  0
    2.2448    0.4449    0.5284 N   0  0  0  0  0
    3.3915    0.9004    1.1053 C   0  0  0  0  0
    4.3781    0.8347    0.1365 C   0  0  0  0  0
    3.6912    0.3393   -0.9988 C   0  0  0  0  0
    2.3989    0.1032   -0.7629 N   0  0  0  0  0
    5.8335    1.1817    0.2247 C   0  0  0  0  0
    6.1070    2.3428    1.1185 C   0  0  0  0  0
    6.6638    2.2970    2.3788 C   0  0  0  0  0
    7.1217    1.0089    2.9687 C   0  0  0  0  0
    6.5691   -0.1967    2.1523 C   0  0  0  0  0
    6.5944   -0.0044    0.6726 N   0  0  0  0  0
    7.3508   -1.4325    2.5112 C   0  0  0  0  0
    7.1367   -2.2529    3.5182 N   0  0  0  0  0
    8.0931   -3.2300    3.4014 C   0  0  0  0  0
    8.9159   -3.0164    2.3098 C   0  0  0  0  0
    8.4311   -1.8484    1.7714 N   0  0  0  0  0
   10.0243   -3.7857    1.7514 C   0  0  0  0  0
   10.0831   -5.1762    1.9391 C   0  0  0  0  0
   11.1320   -5.9264    1.3999 C   0  0  0  0  0
   12.1275   -5.2876    0.6740 C   0  0  0  0  0
   12.0955   -3.9133    0.4781 C   0  0  0  0  0
   11.0460   -3.1628    1.0161 C   0  0  0  0  0
   13.1324   -6.0055    0.1566 F   0  0  0  0  0
    6.6966    3.6214    2.8892 C   0  0  0  0  0
    7.1240    4.2015    4.0989 C   0  0  0  0  0
    7.0161    5.5861    4.2719 C   0  0  0  0  0
    6.4971    6.3907    3.2603 C   0  0  0  0  0
    6.0636    5.8392    2.0509 C   0  0  0  0  0
    6.1716    4.4517    1.8946 C   0  0  0  0  0
    5.8195    3.6490    0.8294 N   0  0  0  0  0
    0.9534    0.8412    2.1064 H   0  0  0  0  0
    0.7985   -0.7748    1.3489 H   0  0  0  0  0
    0.1886    0.6857    0.4984 H   0  0  0  0  0
    3.4247    1.2176    2.1392 H   0  0  0  0  0
    4.0854    0.1335   -1.9865 H   0  0  0  0  0
    6.1913    1.4307   -0.7826 H   0  0  0  0  0
    8.2196    1.0031    2.9742 H   0  0  0  0  0
    6.7900    0.9302    4.0116 H   0  0  0  0  0
    5.5315   -0.3786    2.4609 H   0  0  0  0  0
    6.1545   -0.8241    0.2534 H   0  0  0  0  0
    8.1381   -4.0449    4.1126 H   0  0  0  0  0
    8.7496   -1.3818    0.9333 H   0  0  0  0  0
    9.3042   -5.6935    2.4957 H   0  0  0  0  0
   11.1734   -7.0018    1.5412 H   0  0  0  0  0
   12.8880   -3.4335   -0.0872 H   0  0  0  0  0
   11.0511   -2.0864    0.8661 H   0  0  0  0  0
    7.5307    3.5820    4.8930 H   0  0  0  0  0
    7.3431    6.0361    5.2061 H   0  0  0  0  0
    6.4266    7.4649    3.4126 H   0  0  0  0  0
    5.6593    6.4693    1.2658 H   0  0  0  0  0
    5.3946    3.9842   -0.0240 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 37  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
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 11 13  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2204942

>  <PubChem CID>
71462984

>  <Formula>
C24H21FN6

>  <Molecular Weight>
412.472000

>  <IUPAC Name>
(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C=C(C=N1)C2C3=C(CC(N2)C4=NC=C(N4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3

>  <Isomeric SMILES>
CN1C=C(C=N1)[C@@H]2C3=C(C[C@@H](N2)C4=NC=C(N4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3

>  <InChI Std. ID>
InChI=1S/C24H21FN6/c1-31-13-15(11-27-31)22-23-18(17-4-2-3-5-19(17)28-23)10-20(29-22)24-26-12-21(30-24)14-6-8-16(25)9-7-14/h2-9,11-13,20,22,28-29H,10H2,1H3,(H,26,30)/t20-,22-/m1/s1

>  <InChI Key>
UCGLIDADIQNGPX-IFMALSPDSA-N

