
 CHEMBL26277

 61 65  0  0  0  0  0  0  0  0999 V2000
    1.7540    0.0093    2.3661 C   0  0  0  0  0
    2.6074    0.1917    1.1204 C   0  0  0  0  0
    3.3500    1.5250    1.1491 C   0  0  0  0  0
    4.1869    1.7364   -0.1145 C   0  0  0  0  0
    4.9020    3.0751   -0.0261 C   0  0  0  0  0
    4.2441    4.0930   -0.4861 N   0  0  0  0  0
    4.7940    5.3697   -0.3668 C   0  0  0  0  0
    4.0843    6.4605   -0.8743 C   0  0  0  0  0
    4.5727    7.7718   -0.7418 C   0  0  0  0  0
    3.8533    8.8733   -1.2316 C   0  0  0  0  0
    4.3460   10.1705   -1.0807 C   0  0  0  0  0
    5.5653   10.3821   -0.4436 C   0  0  0  0  0
    6.2952    9.2978    0.0457 C   0  0  0  0  0
    5.8106    7.9872   -0.0928 C   0  0  0  0  0
    6.5229    6.8875    0.4065 C   0  0  0  0  0
    6.0048    5.5938    0.2705 C   0  0  0  0  0
    6.7166    4.4239    0.8090 C   0  0  0  0  0
    7.7656    4.6031    1.4252 O   0  0  0  0  0
    6.1352    3.1728    0.5890 N   0  0  0  0  0
    6.9101    2.0092    1.0435 C   0  0  0  0  0
    7.8102    1.4443   -0.0409 C   0  0  0  0  0
    8.8821    2.1948   -0.5368 C   0  0  0  0  0
    9.6802    1.7071   -1.5756 C   0  0  0  0  0
    9.4564    0.4419   -2.1430 C   0  0  0  0  0
    8.4219   -0.3328   -1.5954 C   0  0  0  0  0
    7.6053    0.1624   -0.5673 C   0  0  0  0  0
   10.3004   -0.0355   -3.2633 C   0  0  0  0  0
   11.7055    0.0678   -3.1436 C   0  0  0  0  0
   12.5699   -0.3473   -4.1614 C   0  0  0  0  0
   12.0565   -0.8992   -5.3272 C   0  0  0  0  0
   10.6773   -1.0313   -5.4745 C   0  0  0  0  0
    9.8022   -0.5913   -4.4632 C   0  0  0  0  0
    8.3636   -0.7581   -4.7674 C   0  0  0  0  0
    7.8580   -1.7409   -5.2750 O   0  0  0  0  0
    7.6543    0.3561   -4.5234 O   0  0  0  0  0
    1.2338   -0.9529    2.3331 H   0  0  0  0  0
    1.0007    0.8001    2.4443 H   0  0  0  0  0
    2.3700    0.0324    3.2709 H   0  0  0  0  0
    1.9650    0.1406    0.2338 H   0  0  0  0  0
    3.3262   -0.6329    1.0509 H   0  0  0  0  0
    3.9889    1.5730    2.0390 H   0  0  0  0  0
    2.6269    2.3451    1.2472 H   0  0  0  0  0
    3.5304    1.7514   -0.9937 H   0  0  0  0  0
    4.8854    0.9142   -0.2660 H   0  0  0  0  0
    3.1319    6.2761   -1.3666 H   0  0  0  0  0
    2.8976    8.7286   -1.7311 H   0  0  0  0  0
    3.7758   11.0150   -1.4593 H   0  0  0  0  0
    5.9486   11.3924   -0.3245 H   0  0  0  0  0
    7.2450    9.4845    0.5424 H   0  0  0  0  0
    7.4761    7.0323    0.9110 H   0  0  0  0  0
    6.2331    1.2332    1.4122 H   0  0  0  0  0
    7.5351    2.2821    1.9029 H   0  0  0  0  0
    9.1094    3.1773   -0.1278 H   0  0  0  0  0
   10.4797    2.3444   -1.9499 H   0  0  0  0  0
    8.2281   -1.3349   -1.9737 H   0  0  0  0  0
    6.8049   -0.4708   -0.1914 H   0  0  0  0  0
   12.1455    0.4770   -2.2348 H   0  0  0  0  0
   13.6454   -0.2400   -4.0362 H   0  0  0  0  0
   12.7241   -1.2250   -6.1203 H   0  0  0  0  0
   10.2786   -1.4647   -6.3897 H   0  0  0  0  0
    6.7404    0.1293   -4.7896 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5 19  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 16  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 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
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL26277

>  <PubChem CID>
44459856

>  <Formula>
C30H26N2O3

>  <Molecular Weight>
462.549000

>  <IUPAC Name>
2-[4-[(2-butyl-4-oxobenzo[g]quinazolin-3-yl)methyl]phenyl]benzoic acid

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=NC2=CC3=CC=CC=C3C=C2C(=O)N1CC4=CC=C(C=C4)C5=CC=CC=C5C(=O)O

>  <Isomeric SMILES>
CCCCC1=NC2=CC3=CC=CC=C3C=C2C(=O)N1CC4=CC=C(C=C4)C5=CC=CC=C5C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H26N2O3/c1-2-3-12-28-31-27-18-23-9-5-4-8-22(23)17-26(27)29(33)32(28)19-20-13-15-21(16-14-20)24-10-6-7-11-25(24)30(34)35/h4-11,13-18H,2-3,12,19H2,1H3,(H,34,35)

>  <InChI Key>
AZRVZCUDKUWNBE-UHFFFAOYSA-N

