
 CHEMBL143037

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.1216   -0.2890    1.2560 C   0  0  0  0  0
    2.1105   -0.0368    0.1147 C   0  0  0  0  0
    1.4912   -0.4140   -1.2339 C   0  0  0  0  0
    2.6119    1.3972    0.1102 C   0  0  0  0  0
    3.9855    1.6620    0.2260 C   0  0  0  0  0
    4.4577    2.9828    0.1987 C   0  0  0  0  0
    3.5797    4.0540    0.0666 C   0  0  0  0  0
    2.2137    3.7941   -0.0423 C   0  0  0  0  0
    1.7326    2.4817   -0.0251 C   0  0  0  0  0
    4.0139    5.3820    0.0179 N   0  0  0  0  0
    5.2891    5.6104    0.0322 C   0  0  0  0  0
    5.7563    7.0207   -0.0656 C   0  0  0  0  0
    7.0655    7.2922   -0.1156 C   0  0  0  0  0
    8.0351    6.2232   -0.0618 C   0  0  0  0  0
    7.6239    4.9526    0.0744 C   0  0  0  0  0
    6.2670    4.6229    0.1299 N   0  0  0  0  0
    5.9027    3.2803    0.2776 C   0  0  0  0  0
    6.6967    2.3600    0.4682 O   0  0  0  0  0
    9.7451    6.5399   -0.2071 S   0  0  0  0  0
   10.2998    5.7017   -1.2495 O   0  0  0  0  0
    9.9785    7.9692   -0.2300 O   0  0  0  0  0
   10.4668    5.9852    1.2215 N   0  0  0  0  0
   10.1626    6.7316    2.4561 C   0  0  0  0  0
   10.7858    6.0097    3.6519 C   0  0  0  0  0
   10.2348    4.5907    3.8217 C   0  0  0  0  0
   10.8409    3.8857    5.0391 C   0  0  0  0  0
   10.4022    2.4590    5.2576 C   0  0  0  0  0
   10.9358    1.7461    6.3314 C   0  0  0  0  0
   10.6278    0.4640    6.6334 N   0  0  0  0  0
    9.7411   -0.1501    5.8238 C   0  0  0  0  0
    9.1499    0.4596    4.7319 C   0  0  0  0  0
    9.4861    1.7811    4.4485 C   0  0  0  0  0
    1.5667   -0.0309    2.2233 H   0  0  0  0  0
    0.8346   -1.3456    1.2898 H   0  0  0  0  0
    0.2043    0.2990    1.1429 H   0  0  0  0  0
    2.9659   -0.7057    0.2778 H   0  0  0  0  0
    0.6038    0.1874   -1.4600 H   0  0  0  0  0
    1.1890   -1.4669   -1.2389 H   0  0  0  0  0
    2.2090   -0.2676   -2.0487 H   0  0  0  0  0
    4.6957    0.8428    0.3242 H   0  0  0  0  0
    1.5184    4.6227   -0.1536 H   0  0  0  0  0
    0.6617    2.3176   -0.1264 H   0  0  0  0  0
    4.9972    7.7925   -0.1106 H   0  0  0  0  0
    7.4157    8.3172   -0.2025 H   0  0  0  0  0
    8.3279    4.1231    0.1191 H   0  0  0  0  0
   11.4678    5.8707    1.0465 H   0  0  0  0  0
    9.0798    6.8091    2.5965 H   0  0  0  0  0
   10.5851    7.7394    2.3902 H   0  0  0  0  0
   10.5855    6.5924    4.5591 H   0  0  0  0  0
   11.8753    5.9676    3.5298 H   0  0  0  0  0
   10.4555    4.0054    2.9209 H   0  0  0  0  0
    9.1433    4.6370    3.9218 H   0  0  0  0  0
   10.5922    4.4618    5.9396 H   0  0  0  0  0
   11.9342    3.8911    4.9387 H   0  0  0  0  0
   11.6565    2.2037    7.0049 H   0  0  0  0  0
    9.5105   -1.1790    6.0828 H   0  0  0  0  0
    8.4436   -0.0795    4.1104 H   0  0  0  0  0
    9.0216    2.2553    3.5883 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
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 16 17  1  0  0  0
 17 18  2  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
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 23 24  1  0  0  0
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 27 28  2  0  0  0
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 31 57  1  0  0  0
 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL143037

>  <PubChem CID>
13999751

>  <Formula>
C24H26N4O3S

>  <Molecular Weight>
450.557000

>  <IUPAC Name>
11-oxo-2-propan-2-yl-N-(4-pyridin-3-ylbutyl)pyrido[2,1-b]quinazoline-8-sulfonamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C1=CC2=C(C=C1)N=C3C=CC(=CN3C2=O)S(=O)(=O)NCCCCC4=CN=CC=C4

>  <Isomeric SMILES>
CC(C)C1=CC2=C(C=C1)N=C3C=CC(=CN3C2=O)S(=O)(=O)NCCCCC4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H26N4O3S/c1-17(2)19-8-10-22-21(14-19)24(29)28-16-20(9-11-23(28)27-22)32(30,31)26-13-4-3-6-18-7-5-12-25-15-18/h5,7-12,14-17,26H,3-4,6,13H2,1-2H3

>  <InChI Key>
CUWDEWBTCUPBBR-UHFFFAOYSA-N

