
 CHEMBL57489

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.5197   -2.2053   -3.3351 C   0  0  0  0  0
    1.8823   -2.0932   -3.5964 C   0  0  0  0  0
    2.7324   -3.1645   -3.3115 C   0  0  0  0  0
    2.1562   -4.3111   -2.7714 C   0  0  0  0  0
    0.8385   -4.4455   -2.5013 N   0  0  0  0  0
    0.0507   -3.3887   -2.7897 C   0  0  0  0  0
    4.2144   -3.0761   -3.5518 C   0  0  0  0  0
    4.9821   -2.3971   -2.4100 C   0  0  0  0  0
    5.0071   -3.2325   -1.1225 C   0  0  0  0  0
    5.7960   -2.5663    0.0054 C   0  0  0  0  0
    7.1983   -2.3990   -0.3148 N   0  0  0  0  0
    8.0969   -3.4366   -0.2247 C   0  0  0  0  0
    7.8089   -4.5497    0.2020 O   0  0  0  0  0
    9.4975   -3.1167   -0.6524 C   0  0  0  0  0
    9.7394   -2.2348   -1.6357 C   0  0  0  0  0
   11.0289   -1.9326   -2.0673 N   0  0  0  0  0
   12.1373   -2.5715   -1.5194 C   0  0  0  0  0
   13.3620   -2.3434   -1.8795 N   0  0  0  0  0
   13.5961   -1.3955   -2.8827 C   0  0  0  0  0
   12.5640   -0.6838   -3.4918 C   0  0  0  0  0
   11.1841   -0.9608   -3.0580 C   0  0  0  0  0
   10.2596   -0.3313   -3.5685 O   0  0  0  0  0
   12.8263    0.2664   -4.4871 C   0  0  0  0  0
   14.1423    0.5028   -4.8815 C   0  0  0  0  0
   15.1791   -0.2099   -4.2800 C   0  0  0  0  0
   14.9111   -1.1527   -3.2862 C   0  0  0  0  0
   16.8030    0.0779   -4.7693 Cl  0  0  0  0  0
   11.8717   -3.5800   -0.4566 C   0  0  0  0  0
   10.6156   -3.8224   -0.0613 C   0  0  0  0  0
   -0.1607   -1.3893   -3.5502 H   0  0  0  0  0
    2.2739   -1.1731   -4.0223 H   0  0  0  0  0
    2.7594   -5.1803   -2.5210 H   0  0  0  0  0
   -1.0030   -3.5223   -2.5630 H   0  0  0  0  0
    4.3827   -2.5112   -4.4782 H   0  0  0  0  0
    4.6240   -4.0767   -3.7391 H   0  0  0  0  0
    4.5539   -1.4090   -2.2013 H   0  0  0  0  0
    6.0112   -2.2313   -2.7517 H   0  0  0  0  0
    5.4272   -4.2219   -1.3394 H   0  0  0  0  0
    3.9840   -3.3877   -0.7631 H   0  0  0  0  0
    5.7159   -3.1711    0.9154 H   0  0  0  0  0
    5.3898   -1.5728    0.2230 H   0  0  0  0  0
    7.5067   -1.4740   -0.5798 H   0  0  0  0  0
    8.9386   -1.7170   -2.1557 H   0  0  0  0  0
   12.0120    0.8180   -4.9524 H   0  0  0  0  0
   14.3516    1.2384   -5.6543 H   0  0  0  0  0
   15.7222   -1.7051   -2.8192 H   0  0  0  0  0
   12.7254   -4.0978   -0.0365 H   0  0  0  0  0
   10.4065   -4.5651    0.7044 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 29  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 28  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 26  1  0  0  0
 19 20  2  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
 24 45  1  0  0  0
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 26 46  1  0  0  0
 28 29  2  0  0  0
 28 47  1  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL57489

>  <PubChem CID>
13557495

>  <Formula>
C22H19ClN4O2

>  <Molecular Weight>
406.870000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=CN=C1)CCCCNC(=O)C2=CN3C(=NC4=C(C3=O)C=CC(=C4)Cl)C=C2

>  <Isomeric SMILES>
C1=CC(=CN=C1)CCCCNC(=O)C2=CN3C(=NC4=C(C3=O)C=CC(=C4)Cl)C=C2

>  <InChI Std. ID>
InChI=1S/C22H19ClN4O2/c23-17-7-8-18-19(12-17)26-20-9-6-16(14-27(20)22(18)29)21(28)25-11-2-1-4-15-5-3-10-24-13-15/h3,5-10,12-14H,1-2,4,11H2,(H,25,28)

>  <InChI Key>
DKVCJHBRBBPIGM-UHFFFAOYSA-N

