
 ABT-491 free base

 58 62  0  0  0  0  0  0  0  0999 V2000
    2.3010   -1.1626   -1.5765 C   0  0  0  0  0
    1.3888   -2.3343   -1.6200 C   0  0  0  0  0
    0.5116   -2.5509   -2.5797 N   0  0  0  0  0
   -0.1804   -3.6772   -2.2177 C   0  0  0  0  0
    0.3005   -4.1864   -1.0131 C   0  0  0  0  0
    1.3344   -3.3366   -0.6696 N   0  0  0  0  0
    2.1426   -3.4332    0.5395 C   0  0  0  0  0
    3.4536   -4.1386    0.3027 C   0  0  0  0  0
    4.6338   -3.4092    0.1144 C   0  0  0  0  0
    5.8606   -4.0308   -0.1186 C   0  0  0  0  0
    5.9191   -5.4238   -0.1820 C   0  0  0  0  0
    4.7539   -6.1735    0.0459 C   0  0  0  0  0
    3.5298   -5.5373    0.2757 C   0  0  0  0  0
    7.1872   -6.1575   -0.4229 C   0  0  0  0  0
    7.3369   -7.2275    0.1664 O   0  0  0  0  0
    8.2565   -5.5954   -1.2501 C   0  0  0  0  0
    9.5891   -5.7842   -0.9091 C   0  0  0  0  0
   10.3977   -5.1829   -1.8433 N   0  0  0  0  0
    9.5960   -4.6211   -2.8256 C   0  0  0  0  0
    9.9925   -3.9118   -3.9760 C   0  0  0  0  0
    9.0151   -3.4482   -4.8472 C   0  0  0  0  0
    7.6784   -3.7097   -4.5935 C   0  0  0  0  0
    7.2871   -4.4281   -3.4504 C   0  0  0  0  0
    8.2496   -4.8756   -2.5048 C   0  0  0  0  0
    5.9003   -4.7234   -3.3054 C   0  0  0  0  0
    4.7103   -4.9131   -3.2715 C   0  0  0  0  0
   11.7998   -5.2199   -1.8869 C   0  0  0  0  0
   12.3344   -5.9359   -2.7235 O   0  0  0  0  0
   12.4262   -4.3246   -1.0268 N   0  0  0  0  0
   11.7858   -3.4446   -0.0562 C   0  0  0  0  0
   13.8720   -4.2044   -1.1291 C   0  0  0  0  0
    4.5995   -2.0705    0.1668 F   0  0  0  0  0
   -0.2663   -5.3143   -0.4178 C   0  0  0  0  0
   -1.3251   -5.8795   -1.1195 C   0  0  0  0  0
   -1.8125   -5.4246   -2.2961 N   0  0  0  0  0
   -1.2457   -4.3227   -2.8534 C   0  0  0  0  0
    2.4675   -0.8043   -0.5577 H   0  0  0  0  0
    1.8640   -0.3313   -2.1402 H   0  0  0  0  0
    3.2628   -1.4111   -2.0334 H   0  0  0  0  0
    1.5607   -3.9686    1.2991 H   0  0  0  0  0
    2.2908   -2.4248    0.9383 H   0  0  0  0  0
    6.7433   -3.4148   -0.2551 H   0  0  0  0  0
    4.7965   -7.2627    0.0312 H   0  0  0  0  0
    2.6437   -6.1489    0.4322 H   0  0  0  0  0
   10.0277   -6.3252   -0.0796 H   0  0  0  0  0
   11.0444   -3.7405   -4.1934 H   0  0  0  0  0
    9.3040   -2.9035   -5.7429 H   0  0  0  0  0
    6.9280   -3.3677   -5.3038 H   0  0  0  0  0
    3.6542   -5.0562   -3.2509 H   0  0  0  0  0
   12.0273   -2.4084   -0.3142 H   0  0  0  0  0
   12.1881   -3.6726    0.9347 H   0  0  0  0  0
   10.7012   -3.5425   -0.0286 H   0  0  0  0  0
   14.2651   -4.7153   -2.0125 H   0  0  0  0  0
   14.3239   -4.6383   -0.2338 H   0  0  0  0  0
   14.1401   -3.1453   -1.1988 H   0  0  0  0  0
    0.0714   -5.7259    0.5233 H   0  0  0  0  0
   -1.8360   -6.7570   -0.7301 H   0  0  0  0  0
   -1.6618   -3.9716   -3.7890 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5 33  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 44  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 24  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
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 18 27  1  0  0  0
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 19 20  2  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
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 23 25  1  0  0  0
 25 26  3  0  0  0
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 27 29  1  0  0  0
 27 28  2  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
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 30 51  1  0  0  0
 30 52  1  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
 33 34  2  0  0  0
 33 56  1  0  0  0
 34 35  1  0  0  0
 34 57  1  0  0  0
 35 36  2  0  0  0
 36 58  1  0  0  0
M  END

>  <Chemical Name>
ABT-491 free base

>  <PubChem CID>
154087

>  <Formula>
C28H22FN5O2

>  <Molecular Weight>
479.515000

>  <IUPAC Name>
4-ethynyl-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethylindole-1-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=C(N1CC3=C(C=C(C=C3)C(=O)C4=CN(C5=CC=CC(=C54)C#C)C(=O)N(C)C)F)C=CN=C2

>  <Isomeric SMILES>
CC1=NC2=C(N1CC3=C(C=C(C=C3)C(=O)C4=CN(C5=CC=CC(=C54)C#C)C(=O)N(C)C)F)C=CN=C2

>  <InChI Std. ID>
InChI=1S/C28H22FN5O2/c1-5-18-7-6-8-25-26(18)21(16-34(25)28(36)32(3)4)27(35)19-9-10-20(22(29)13-19)15-33-17(2)31-23-14-30-12-11-24(23)33/h1,6-14,16H,15H2,2-4H3

>  <InChI Key>
GDLNHSUSOZEAOR-UHFFFAOYSA-N

