
 CHEMBL267023

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.3235    1.0032    0.0380 C   0  0  0  0  0
    2.7174    0.9493   -0.5757 C   0  0  0  0  0
    2.6402    0.8217   -2.0931 C   0  0  0  0  0
    3.3752    2.1804   -0.2446 O   0  0  0  0  0
    4.6410    2.1082    0.2651 C   0  0  0  0  0
    5.0616    3.2163    1.0003 C   0  0  0  0  0
    6.3423    3.2552    1.5567 C   0  0  0  0  0
    7.2157    2.1810    1.3791 C   0  0  0  0  0
    6.8020    1.0613    0.6528 C   0  0  0  0  0
    5.5232    1.0488    0.0731 C   0  0  0  0  0
    7.6570   -0.0689    0.4657 N   0  0  0  0  0
    8.9049    0.1507   -0.1264 C   0  0  0  0  0
    9.4325    1.2471   -0.3133 O   0  0  0  0  0
    9.5965   -1.0518   -0.6204 C   0  0  0  0  0
   10.7531   -0.9476   -1.4033 C   0  0  0  0  0
   11.3528   -2.1007   -1.9076 C   0  0  0  0  0
   10.8036   -3.3491   -1.6202 C   0  0  0  0  0
    9.6485   -3.4412   -0.8398 C   0  0  0  0  0
    9.0280   -2.2910   -0.3445 C   0  0  0  0  0
    7.8433   -2.4335    0.3816 N   0  0  0  0  0
    7.1848   -1.3628    0.7421 C   0  0  0  0  0
    5.9968   -1.5221    1.4403 N   0  0  0  0  0
    5.6991   -2.8305    1.8779 N   0  0  0  0  0
    5.1095   -2.9391    3.1317 C   0  0  0  0  0
    4.7863   -1.9462    3.7767 O   0  0  0  0  0
    4.9060   -4.2614    3.4705 N   0  0  0  0  0
    4.2510   -4.7764    4.6075 C   0  0  0  0  0
    3.7364   -3.9872    5.6371 C   0  0  0  0  0
    3.0707   -4.5730    6.7198 C   0  0  0  0  0
    2.9107   -5.9572    6.7811 C   0  0  0  0  0
    3.4260   -6.7590    5.7606 C   0  0  0  0  0
    4.1005   -6.1675    4.6821 C   0  0  0  0  0
    3.2803   -8.2333    5.7698 C   0  0  0  0  0
    3.8576   -9.0077    5.0289 O   0  0  0  0  0
    2.3845   -8.6626    6.6753 O   0  0  0  0  0
    1.3964    1.1364    1.1231 H   0  0  0  0  0
    0.7686    0.0818   -0.1627 H   0  0  0  0  0
    0.7522    1.8534   -0.3486 H   0  0  0  0  0
    3.2130    0.0707   -0.1488 H   0  0  0  0  0
    2.0829    1.6578   -2.5302 H   0  0  0  0  0
    2.1519   -0.1128   -2.3866 H   0  0  0  0  0
    3.6405    0.8453   -2.5382 H   0  0  0  0  0
    4.3865    4.0573    1.1405 H   0  0  0  0  0
    6.6582    4.1236    2.1294 H   0  0  0  0  0
    8.2076    2.2216    1.8232 H   0  0  0  0  0
    5.2531    0.2139   -0.5663 H   0  0  0  0  0
   11.1719    0.0288   -1.6385 H   0  0  0  0  0
   12.2410   -2.0250   -2.5302 H   0  0  0  0  0
   11.2662   -4.2516   -2.0121 H   0  0  0  0  0
    9.2167   -4.4162   -0.6291 H   0  0  0  0  0
    5.7366   -0.7983    2.1170 H   0  0  0  0  0
    6.4044   -3.5074    1.5894 H   0  0  0  0  0
    5.1851   -4.9329    2.7695 H   0  0  0  0  0
    3.8290   -2.9046    5.6269 H   0  0  0  0  0
    2.6712   -3.9446    7.5126 H   0  0  0  0  0
    2.3879   -6.3992    7.6281 H   0  0  0  0  0
    4.4944   -6.8080    3.8953 H   0  0  0  0  0
    2.3570   -9.6335    6.5434 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  4  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 46  1  0  0  0
 11 21  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 29 55  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 32 57  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL267023

>  <PubChem CID>
10528465

>  <Formula>
C25H23N5O5

>  <Molecular Weight>
473.489000

>  <IUPAC Name>
3-[[[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]amino]carbamoylamino]benzoic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)OC1=CC=CC(=C1)N2C(=O)C3=CC=CC=C3N=C2NNC(=O)NC4=CC=CC(=C4)C(=O)O

>  <Isomeric SMILES>
CC(C)OC1=CC=CC(=C1)N2C(=O)C3=CC=CC=C3N=C2NNC(=O)NC4=CC=CC(=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H23N5O5/c1-15(2)35-19-10-6-9-18(14-19)30-22(31)20-11-3-4-12-21(20)27-24(30)28-29-25(34)26-17-8-5-7-16(13-17)23(32)33/h3-15H,1-2H3,(H,27,28)(H,32,33)(H2,26,29,34)

>  <InChI Key>
DNBMHPLTVYEDEA-UHFFFAOYSA-N

