
 CHEMBL3323077

 70 76  0  0  0  0  0  0  0  0999 V2000
   10.8994    3.9379   -1.6377 C   0  0  0  0  0
    9.6326    3.4019   -2.2757 C   0  0  0  0  0
    8.5552    3.5050   -1.3317 O   0  0  0  0  0
    7.5599    4.3762   -1.6218 C   0  0  0  0  0
    7.4850    5.0996   -2.6030 O   0  0  0  0  0
    6.5190    4.3397   -0.5701 C   0  0  0  0  0
    5.3712    5.1305   -0.7126 C   0  0  0  0  0
    4.3597    5.1382    0.2661 C   0  0  0  0  0
    4.5719    4.2712    1.3423 C   0  0  0  0  0
    5.6687    3.4933    1.5202 N   0  0  0  0  0
    6.6219    3.5502    0.5622 C   0  0  0  0  0
    3.0918    6.0043    0.1573 C   0  0  0  0  0
    2.9189    6.9535    1.3337 C   0  0  0  0  0
    2.9367    8.3365    1.2899 C   0  0  0  0  0
    3.1409    9.0658    0.0099 C   0  0  0  0  0
    3.7603    8.0970   -1.0311 C   0  0  0  0  0
    3.0347    6.7961   -1.1084 N   0  0  0  0  0
    3.7929    8.7396   -2.3927 C   0  0  0  0  0
    3.3014    9.9111   -2.7413 N   0  0  0  0  0
    3.6085   10.0600   -4.0689 C   0  0  0  0  0
    4.3021    8.9692   -4.5587 C   0  0  0  0  0
    4.3948    8.1328   -3.4695 N   0  0  0  0  0
    4.8293    8.6636   -5.8864 C   0  0  0  0  0
    4.2239    9.2127   -7.0288 C   0  0  0  0  0
    4.7199    8.9334   -8.3050 C   0  0  0  0  0
    5.8265    8.1069   -8.4429 C   0  0  0  0  0
    6.4462    7.5547   -7.3292 C   0  0  0  0  0
    5.9490    7.8322   -6.0521 C   0  0  0  0  0
    6.3042    7.8401   -9.6653 F   0  0  0  0  0
    2.7056    8.8372    2.5974 C   0  0  0  0  0
    2.5951   10.1230    3.1580 C   0  0  0  0  0
    2.3436   10.2539    4.5281 C   0  0  0  0  0
    2.2040    9.1274    5.3365 C   0  0  0  0  0
    2.3104    7.8406    4.8011 C   0  0  0  0  0
    2.5608    7.7274    3.4300 C   0  0  0  0  0
    2.7026    6.6056    2.6458 N   0  0  0  0  0
    1.9563    4.9936    0.0347 C   0  0  0  0  0
    0.7938    4.8617    0.7821 C   0  0  0  0  0
    0.1065    3.7999    0.2708 N   0  0  0  0  0
    0.7077    3.2401   -0.7889 N   0  0  0  0  0
    1.8150    3.9683   -0.9444 C   0  0  0  0  0
   -1.1438    3.2638    0.7514 C   0  0  0  0  0
   11.7520    3.8282   -2.3139 H   0  0  0  0  0
   11.1185    3.4045   -0.7065 H   0  0  0  0  0
   10.7858    4.9959   -1.3808 H   0  0  0  0  0
    9.7566    2.3392   -2.5088 H   0  0  0  0  0
    9.4250    3.9244   -3.2153 H   0  0  0  0  0
    5.2714    5.7342   -1.6094 H   0  0  0  0  0
    3.8322    4.1398    2.1253 H   0  0  0  0  0
    7.4823    2.9139    0.7489 H   0  0  0  0  0
    2.1714    9.4460   -0.3358 H   0  0  0  0  0
    3.8010    9.9282    0.1602 H   0  0  0  0  0
    4.8044    7.9099   -0.7458 H   0  0  0  0  0
    2.0514    7.0392   -1.2518 H   0  0  0  0  0
    3.3210   10.9554   -4.6050 H   0  0  0  0  0
    4.8068    7.2107   -3.4585 H   0  0  0  0  0
    3.3510    9.8554   -6.9381 H   0  0  0  0  0
    4.2488    9.3547   -9.1871 H   0  0  0  0  0
    7.3144    6.9169   -7.4587 H   0  0  0  0  0
    6.4630    7.4041   -5.1944 H   0  0  0  0  0
    2.6987   11.0078    2.5352 H   0  0  0  0  0
    2.2559   11.2460    4.9646 H   0  0  0  0  0
    2.0089    9.2508    6.3993 H   0  0  0  0  0
    2.2009    6.9656    5.4351 H   0  0  0  0  0
    2.6091    5.6645    3.0014 H   0  0  0  0  0
    0.3997    5.4289    1.6140 H   0  0  0  0  0
    2.4842    3.7305   -1.7620 H   0  0  0  0  0
   -1.3473    3.6618    1.7489 H   0  0  0  0  0
   -1.0622    2.1747    0.8008 H   0  0  0  0  0
   -1.9335    3.5606    0.0576 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
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  9 49  1  0  0  0
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 31 32  1  0  0  0
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 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 38 66  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
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 42 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3323077

>  <PubChem CID>
118710528

>  <Formula>
C32H28FN7O2

>  <Molecular Weight>
561.621000

>  <IUPAC Name>
ethyl 5-[(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-3-carboxylate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1=CC(=CN=C1)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>
CCOC(=O)C1=CC(=CN=C1)[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/C32H28FN7O2/c1-3-42-31(41)20-12-21(15-34-14-20)32(22-16-36-40(2)18-22)29-25(24-6-4-5-7-26(24)37-29)13-27(39-32)30-35-17-28(38-30)19-8-10-23(33)11-9-19/h4-12,14-18,27,37,39H,3,13H2,1-2H3,(H,35,38)/t27-,32+/m1/s1

>  <InChI Key>
LCZYYOYHXREMSJ-ZUKKLESISA-N

