
 CHEMBL3323081

 64 70  0  0  0  0  0  0  0  0999 V2000
    1.0342    0.0411    1.4376 C   0  0  0  0  0
    2.2035    0.4045    0.6751 N   0  0  0  0  0
    3.3499    0.9674    1.1482 C   0  0  0  0  0
    4.2140    1.1017    0.0696 C   0  0  0  0  0
    3.4464    0.5872   -1.0121 C   0  0  0  0  0
    2.2384    0.1566   -0.6438 N   0  0  0  0  0
    5.6508    1.6060    0.0641 C   0  0  0  0  0
    5.9178    2.6100    1.1608 C   0  0  0  0  0
    6.6475    2.4210    2.3159 C   0  0  0  0  0
    7.3143    1.1232    2.5924 C   0  0  0  0  0
    6.7093    0.0138    1.6884 C   0  0  0  0  0
    6.5315    0.4117    0.2619 N   0  0  0  0  0
    7.5909   -1.2052    1.7489 C   0  0  0  0  0
    7.5361   -2.1970    2.6101 N   0  0  0  0  0
    8.5168   -3.0739    2.2162 C   0  0  0  0  0
    9.1899   -2.6292    1.0895 C   0  0  0  0  0
    8.6000   -1.4123    0.8413 N   0  0  0  0  0
   10.2561   -3.2233    0.2770 C   0  0  0  0  0
   10.7792   -4.4852    0.6072 C   0  0  0  0  0
   11.7804   -5.0763   -0.1699 C   0  0  0  0  0
   12.2665   -4.4086   -1.2843 C   0  0  0  0  0
   11.7725   -3.1603   -1.6342 C   0  0  0  0  0
   10.7717   -2.5692   -0.8561 C   0  0  0  0  0
   13.2218   -4.9749   -2.0323 F   0  0  0  0  0
    6.6141    3.6308    3.0588 C   0  0  0  0  0
    7.1612    4.0485    4.2875 C   0  0  0  0  0
    6.9323    5.3563    4.7315 C   0  0  0  0  0
    6.1727    6.2427    3.9709 C   0  0  0  0  0
    5.6173    5.8514    2.7490 C   0  0  0  0  0
    5.8526    4.5402    2.3196 C   0  0  0  0  0
    5.4365    3.8956    1.1762 N   0  0  0  0  0
    5.8571    2.2673   -1.3351 C   0  0  0  0  0
    6.7668    1.7479   -2.2647 C   0  0  0  0  0
    6.9374    2.3790   -3.4965 C   0  0  0  0  0
    6.2078    3.5244   -3.7849 C   0  0  0  0  0
    5.3294    3.9991   -2.8229 C   0  0  0  0  0
    5.1395    3.3964   -1.6187 N   0  0  0  0  0
    4.5576    5.2460   -3.1071 C   0  0  0  0  0
    4.5692    5.8695   -4.1532 O   0  0  0  0  0
    3.8196    5.6598   -2.0557 O   0  0  0  0  0
    1.2091    0.2528    2.4953 H   0  0  0  0  0
    0.8499   -1.0274    1.2986 H   0  0  0  0  0
    0.1886    0.6285    1.0721 H   0  0  0  0  0
    3.4729    1.2118    2.1951 H   0  0  0  0  0
    3.7259    0.4965   -2.0543 H   0  0  0  0  0
    8.3900    1.2351    2.4035 H   0  0  0  0  0
    7.1951    0.8484    3.6475 H   0  0  0  0  0
    5.7323   -0.2770    2.0957 H   0  0  0  0  0
    6.0659   -0.3695   -0.2021 H   0  0  0  0  0
    8.6737   -3.9954    2.7619 H   0  0  0  0  0
    8.8064   -0.7725    0.0886 H   0  0  0  0  0
   10.4126   -5.0316    1.4728 H   0  0  0  0  0
   12.1782   -6.0524    0.0886 H   0  0  0  0  0
   12.1661   -2.6545   -2.5102 H   0  0  0  0  0
   10.4088   -1.5929   -1.1618 H   0  0  0  0  0
    7.7566    3.3660    4.8862 H   0  0  0  0  0
    7.3543    5.6820    5.6789 H   0  0  0  0  0
    6.0089    7.2555    4.3317 H   0  0  0  0  0
    5.0269    6.5432    2.1573 H   0  0  0  0  0
    4.8845    4.3081    0.4303 H   0  0  0  0  0
    7.3542    0.8626   -2.0438 H   0  0  0  0  0
    7.6430    1.9826   -4.2221 H   0  0  0  0  0
    6.3298    4.0386   -4.7331 H   0  0  0  0  0
    3.3590    6.4588   -2.3835 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 45  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 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 48  1  0  0  0
 12 49  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
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 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 31 60  1  0  0  0
 32 37  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 61  1  0  0  0
 34 35  2  0  0  0
 34 62  1  0  0  0
 35 36  1  0  0  0
 35 63  1  0  0  0
 36 37  2  0  0  0
 36 38  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3323081

>  <PubChem CID>
118710532

>  <Formula>
C30H24FN7O2

>  <Molecular Weight>
533.567000

>  <IUPAC Name>
6-[(1S,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]pyridine-2-carboxylic acid

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1C=C(C=N1)C2(C3=C(CC(N2)C4=NC=C(N4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3)C7=CC=CC(=N7)C(=O)O

>  <Isomeric SMILES>
CN1C=C(C=N1)[C@]2(C3=C(C[C@@H](N2)C4=NC=C(N4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3)C7=CC=CC(=N7)C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H24FN7O2/c1-38-16-18(14-33-38)30(26-8-4-7-23(34-26)29(39)40)27-21(20-5-2-3-6-22(20)35-27)13-24(37-30)28-32-15-25(36-28)17-9-11-19(31)12-10-17/h2-12,14-16,24,35,37H,13H2,1H3,(H,32,36)(H,39,40)/t24-,30-/m1/s1

>  <InChI Key>
SJPXJRVMKATQCT-AYWVHJORSA-N

