
 CHEMBL3323072

 70 76  0  0  0  0  0  0  0  0999 V2000
    4.3256   -1.4252   -0.2634 C   0  0  0  0  0
    5.5027   -0.6187   -0.7780 C   0  0  0  0  0
    5.5137    0.7264   -0.2766 O   0  0  0  0  0
    4.6149    1.5835   -0.8286 C   0  0  0  0  0
    3.7179    1.2973   -1.6054 O   0  0  0  0  0
    4.8683    2.9649   -0.3304 C   0  0  0  0  0
    6.1422    3.2835    0.0204 N   0  0  0  0  0
    6.4012    4.5571    0.4465 C   0  0  0  0  0
    5.3782    5.5058    0.5395 C   0  0  0  0  0
    4.0813    5.1580    0.1605 C   0  0  0  0  0
    3.8190    3.8704   -0.2928 C   0  0  0  0  0
    7.8884    4.8736    0.7692 C   0  0  0  0  0
    8.1099    5.9274    1.8284 C   0  0  0  0  0
    8.5059    5.7071    3.1339 C   0  0  0  0  0
    8.8093    4.3316    3.6233 C   0  0  0  0  0
    8.2687    3.2769    2.6183 C   0  0  0  0  0
    8.5897    3.6148    1.2006 N   0  0  0  0  0
    8.8142    1.9215    2.9744 C   0  0  0  0  0
    8.3212    1.0758    3.8547 N   0  0  0  0  0
    9.1631   -0.0065    3.8322 C   0  0  0  0  0
   10.1976    0.1651    2.9303 C   0  0  0  0  0
    9.9518    1.4106    2.3975 N   0  0  0  0  0
   11.3289   -0.6857    2.5694 C   0  0  0  0  0
   11.9214   -0.6137    1.3008 C   0  0  0  0  0
   13.0030   -1.4384    0.9709 C   0  0  0  0  0
   13.4915   -2.3366    1.9085 C   0  0  0  0  0
   12.9210   -2.4315    3.1695 C   0  0  0  0  0
   11.8398   -1.6083    3.4986 C   0  0  0  0  0
   14.5279   -3.1258    1.5914 F   0  0  0  0  0
    8.5776    6.9630    3.7919 C   0  0  0  0  0
    8.9058    7.3758    5.0969 C   0  0  0  0  0
    8.8587    8.7379    5.4174 C   0  0  0  0  0
    8.4959    9.6822    4.4592 C   0  0  0  0  0
    8.1834    9.2989    3.1517 C   0  0  0  0  0
    8.2373    7.9337    2.8465 C   0  0  0  0  0
    8.0158    7.2850    1.6516 N   0  0  0  0  0
    8.5187    5.2998   -0.5490 C   0  0  0  0  0
    9.8558    5.2212   -0.9183 C   0  0  0  0  0
    9.9680    5.7950   -2.1474 N   0  0  0  0  0
    8.8044    6.2696   -2.6197 N   0  0  0  0  0
    7.9264    5.9513   -1.6665 C   0  0  0  0  0
   11.1707    5.9596   -2.9262 C   0  0  0  0  0
    4.4100   -2.4678   -0.5830 H   0  0  0  0  0
    3.3750   -1.0332   -0.6386 H   0  0  0  0  0
    4.2756   -1.3924    0.8310 H   0  0  0  0  0
    5.5341   -0.6093   -1.8744 H   0  0  0  0  0
    6.4332   -1.0837   -0.4336 H   0  0  0  0  0
    5.5654    6.5151    0.8872 H   0  0  0  0  0
    3.2806    5.8917    0.2130 H   0  0  0  0  0
    2.8192    3.5799   -0.6016 H   0  0  0  0  0
    9.8972    4.2346    3.7334 H   0  0  0  0  0
    8.3644    4.1712    4.6124 H   0  0  0  0  0
    7.1756    3.2158    2.7304 H   0  0  0  0  0
    8.1450    2.8911    0.6224 H   0  0  0  0  0
    8.9757   -0.8633    4.4670 H   0  0  0  0  0
   10.4945    1.8969    1.6992 H   0  0  0  0  0
   11.5419    0.0669    0.5424 H   0  0  0  0  0
   13.4604   -1.3880   -0.0131 H   0  0  0  0  0
   13.3165   -3.1404    3.8896 H   0  0  0  0  0
   11.4085   -1.6886    4.4947 H   0  0  0  0  0
    9.1886    6.6477    5.8506 H   0  0  0  0  0
    9.1073    9.0596    6.4256 H   0  0  0  0  0
    8.4615   10.7347    4.7298 H   0  0  0  0  0
    7.9122   10.0380    2.4061 H   0  0  0  0  0
    7.8159    7.7541    0.7788 H   0  0  0  0  0
   10.7112    4.8200   -0.3933 H   0  0  0  0  0
    6.8918    6.2310   -1.8220 H   0  0  0  0  0
   12.0156    5.5234   -2.3875 H   0  0  0  0  0
   11.3382    7.0286   -3.0797 H   0  0  0  0  0
   11.0344    5.4502   -3.8830 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
  9 48  1  0  0  0
 10 11  2  0  0  0
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 13 36  1  0  0  0
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 15 16  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 60  1  0  0  0
 30 35  1  0  0  0
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 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  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
 40 41  2  0  0  0
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 42 68  1  0  0  0
 42 69  1  0  0  0
 42 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3323072

>  <PubChem CID>
118710523

>  <Formula>
C32H28FN7O2

>  <Molecular Weight>
561.621000

>  <IUPAC Name>
ethyl 6-[(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]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-DICHSLLOSA-N

