
 CHEMBL142433

 60 63  0  0  0  0  0  0  0  0999 V2000
    0.6188    0.0248    1.1048 C   0  0  0  0  0
    1.9369    0.0987    0.3327 C   0  0  0  0  0
    1.8070   -0.5629   -1.0415 C   0  0  0  0  0
    2.4498    1.5214    0.1999 C   0  0  0  0  0
    3.7414    1.8314    0.6437 C   0  0  0  0  0
    4.2596    3.1206    0.4646 C   0  0  0  0  0
    3.5111    4.1284   -0.1347 C   0  0  0  0  0
    2.2163    3.8276   -0.5579 C   0  0  0  0  0
    1.6913    2.5380   -0.3998 C   0  0  0  0  0
    4.0209    5.4152   -0.3590 N   0  0  0  0  0
    5.2603    5.6433   -0.0535 C   0  0  0  0  0
    5.8477    6.9857   -0.3345 C   0  0  0  0  0
    7.1382    7.2272   -0.0640 C   0  0  0  0  0
    7.9756    6.2033    0.5193 C   0  0  0  0  0
    7.4430    4.9961    0.7713 C   0  0  0  0  0
    6.1087    4.7009    0.5210 N   0  0  0  0  0
    5.6419    3.4299    0.8592 C   0  0  0  0  0
    6.3086    2.5775    1.4465 O   0  0  0  0  0
    9.4371    6.4378    0.7559 C   0  0  0  0  0
   10.0822    7.2078    0.0565 O   0  0  0  0  0
    9.9567    5.7345    1.8183 N   0  0  0  0  0
   11.3631    5.7560    2.1880 C   0  0  0  0  0
   11.6250    6.8461    3.2224 C   0  0  0  0  0
   11.8170    4.3576    2.6562 C   0  0  0  0  0
   11.0775    3.8157    3.8870 C   0  0  0  0  0
   11.5492    2.4059    4.2570 C   0  0  0  0  0
   10.8052    1.8836    5.4559 C   0  0  0  0  0
    9.6437    1.1290    5.3148 C   0  0  0  0  0
    8.9127    0.6605    6.3517 N   0  0  0  0  0
    9.3546    0.9610    7.5908 C   0  0  0  0  0
   10.4930    1.7083    7.8413 C   0  0  0  0  0
   11.2268    2.1765    6.7553 C   0  0  0  0  0
    0.7181    0.4893    2.0921 H   0  0  0  0  0
    0.3209   -1.0188    1.2542 H   0  0  0  0  0
   -0.1967    0.5299    0.5766 H   0  0  0  0  0
    2.6715   -0.4842    0.9046 H   0  0  0  0  0
    1.0524   -0.0679   -1.6625 H   0  0  0  0  0
    1.5189   -1.6145   -0.9385 H   0  0  0  0  0
    2.7588   -0.5286   -1.5840 H   0  0  0  0  0
    4.3614    1.0655    1.1072 H   0  0  0  0  0
    1.6176    4.5987   -1.0366 H   0  0  0  0  0
    0.6881    2.3343   -0.7684 H   0  0  0  0  0
    5.1961    7.7280   -0.7789 H   0  0  0  0  0
    7.5860    8.1921   -0.2861 H   0  0  0  0  0
    8.0366    4.1739    1.1612 H   0  0  0  0  0
    9.3086    5.3331    2.4823 H   0  0  0  0  0
   11.9421    6.0041    1.2895 H   0  0  0  0  0
   11.0056    6.7151    4.1158 H   0  0  0  0  0
   11.3875    7.8327    2.8093 H   0  0  0  0  0
   12.6763    6.8520    3.5269 H   0  0  0  0  0
   12.8935    4.3850    2.8677 H   0  0  0  0  0
   11.6788    3.6515    1.8265 H   0  0  0  0  0
    9.9985    3.7844    3.6963 H   0  0  0  0  0
   11.2298    4.4879    4.7391 H   0  0  0  0  0
   12.6258    2.4077    4.4677 H   0  0  0  0  0
   11.4051    1.7231    3.4101 H   0  0  0  0  0
    9.2492    0.8748    4.3339 H   0  0  0  0  0
    8.7480    0.5747    8.4047 H   0  0  0  0  0
   10.7996    1.9235    8.8584 H   0  0  0  0  0
   12.1203    2.7709    6.9266 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
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
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 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL142433

>  <PubChem CID>
13557506

>  <Formula>
C26H28N4O2

>  <Molecular Weight>
428.536000

>  <IUPAC Name>
11-oxo-2-propan-2-yl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]pyrido[2,1-b]quinazoline-8-carboxamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)C1=CC2=C(C=C1)N=C3C=CC(=CN3C2=O)C(=O)NC(C)CCCC4=CN=CC=C4

>  <Isomeric SMILES>
C[C@H](CCCC1=CN=CC=C1)NC(=O)C2=CN3C(=NC4=C(C3=O)C=C(C=C4)C(C)C)C=C2

>  <InChI Std. ID>
InChI=1S/C26H28N4O2/c1-17(2)20-9-11-23-22(14-20)26(32)30-16-21(10-12-24(30)29-23)25(31)28-18(3)6-4-7-19-8-5-13-27-15-19/h5,8-18H,4,6-7H2,1-3H3,(H,28,31)/t18-/m1/s1

>  <InChI Key>
DCNXKPFVMNEKDU-GOSISDBHSA-N

