
 CHEMBL3323073

 70 76  0  0  0  0  0  0  0  0999 V2000
    4.4267   -1.1211    0.5062 C   0  0  0  0  0
    5.2191   -0.5609   -0.6621 C   0  0  0  0  0
    5.4938    0.8317   -0.4521 O   0  0  0  0  0
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    3.4218    1.3680   -1.2948 O   0  0  0  0  0
    4.8230    3.0771   -0.3728 C   0  0  0  0  0
    6.1082    3.3590   -0.0287 N   0  0  0  0  0
    6.4025    4.6273    0.4007 C   0  0  0  0  0
    5.4066    5.6034    0.4994 C   0  0  0  0  0
    4.1000    5.2925    0.1261 C   0  0  0  0  0
    3.8002    4.0132   -0.3234 C   0  0  0  0  0
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    8.5425    3.6075    1.1697 N   0  0  0  0  0
    8.8107    1.9126    2.9418 C   0  0  0  0  0
    8.6566    1.2554    4.0716 N   0  0  0  0  0
    9.3164    0.0653    3.8942 C   0  0  0  0  0
    9.8815   -0.0338    2.6341 C   0  0  0  0  0
    9.5741    1.1811    2.0654 N   0  0  0  0  0
   10.6319   -1.1060    1.9726 C   0  0  0  0  0
   11.0035   -1.0204    0.6195 C   0  0  0  0  0
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   12.7064   -4.1888    0.1313 F   0  0  0  0  0
    8.6068    6.9397    3.8059 C   0  0  0  0  0
    8.9266    7.3268    5.1214 C   0  0  0  0  0
    8.8757    8.6822    5.4693 C   0  0  0  0  0
    8.5167    9.6450    4.5286 C   0  0  0  0  0
    8.2104    9.2868    3.2127 C   0  0  0  0  0
    8.2685    7.9280    2.8812 C   0  0  0  0  0
    8.0530    7.3026    1.6734 N   0  0  0  0  0
    8.5302    5.2983   -0.5794 C   0  0  0  0  0
    9.6790    4.8041   -1.1837 C   0  0  0  0  0
    9.8656    5.5109   -2.3326 N   0  0  0  0  0
    8.9278    6.4502   -2.5366 N   0  0  0  0  0
    8.1142    6.3097   -1.4898 C   0  0  0  0  0
   10.9373    5.3549   -3.2857 C   0  0  0  0  0
    4.2505   -2.1926    0.3788 H   0  0  0  0  0
    3.4589   -0.6192    0.6043 H   0  0  0  0  0
    4.9636   -0.9595    1.4468 H   0  0  0  0  0
    4.6997   -0.7224   -1.6137 H   0  0  0  0  0
    6.1845   -1.0730   -0.7300 H   0  0  0  0  0
    5.6181    6.6030    0.8606 H   0  0  0  0  0
    3.3168    6.0436    0.1946 H   0  0  0  0  0
    2.7861    3.7485   -0.6085 H   0  0  0  0  0
    9.9335    4.2088    3.6685 H   0  0  0  0  0
    8.4260    4.1569    4.5909 H   0  0  0  0  0
    7.1742    3.2223    2.7395 H   0  0  0  0  0
    8.0348    2.9161    0.6040 H   0  0  0  0  0
    9.3355   -0.6693    4.6885 H   0  0  0  0  0
    9.8312    1.5136    1.1482 H   0  0  0  0  0
   10.7503   -0.1525    0.0176 H   0  0  0  0  0
   11.9887   -1.9911   -1.0461 H   0  0  0  0  0
   11.9506   -4.2016    2.6164 H   0  0  0  0  0
   10.7176   -2.3814    3.7311 H   0  0  0  0  0
    9.2074    6.5837    5.8619 H   0  0  0  0  0
    9.1200    8.9840    6.4849 H   0  0  0  0  0
    8.4809   10.6924    4.8196 H   0  0  0  0  0
    7.9428   10.0411    2.4800 H   0  0  0  0  0
    7.8525    7.7973    0.8159 H   0  0  0  0  0
   10.3647    4.0263   -0.8775 H   0  0  0  0  0
    7.2565    6.9657   -1.4266 H   0  0  0  0  0
   11.5282    4.4729   -3.0270 H   0  0  0  0  0
   11.5626    6.2503   -3.2480 H   0  0  0  0  0
   10.5018    5.2309   -4.2804 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  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
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 24 25  1  0  0  0
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 26 27  1  0  0  0
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 31 32  1  0  0  0
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 36 65  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
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 39 40  1  0  0  0
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 42 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3323073

>  <PubChem CID>
118710524

>  <Formula>
C32H28FN7O2

>  <Molecular Weight>
561.621000

>  <IUPAC Name>
ethyl 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-carboxylate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1=NC(=CC=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=NC(=CC=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)25-9-6-10-28(36-25)32(20-16-35-40(2)18-20)29-23(22-7-4-5-8-24(22)37-29)15-26(39-32)30-34-17-27(38-30)19-11-13-21(33)14-12-19/h4-14,16-18,26,37,39H,3,15H2,1-2H3,(H,34,38)/t26-,32-/m1/s1

>  <InChI Key>
SEOMUFTWAUVWQZ-HVIPQOSHSA-N

