
 quin-C1

 60 63  0  0  0  0  0  0  0  0999 V2000
   14.2472   -4.9409    3.9588 C   0  0  0  0  0
   13.0365   -4.0246    4.0477 C   0  0  0  0  0
   13.4476   -2.5501    4.0163 C   0  0  0  0  0
   12.2414   -1.6146    4.1117 C   0  0  0  0  0
   11.3783   -1.7529    2.9840 O   0  0  0  0  0
   11.6277   -1.0155    1.8608 C   0  0  0  0  0
   10.7090   -1.2201    0.8273 C   0  0  0  0  0
   10.8425   -0.5475   -0.3884 C   0  0  0  0  0
   11.8939    0.3549   -0.5724 C   0  0  0  0  0
   12.8209    0.5634    0.4520 C   0  0  0  0  0
   12.6871   -0.1261    1.6652 C   0  0  0  0  0
   12.0123    1.0347   -1.8837 C   0  0  0  0  0
   11.8156    0.3901   -2.9092 O   0  0  0  0  0
   12.2696    2.3938   -1.8319 N   0  0  0  0  0
   12.6128    3.1093   -3.0146 N   0  0  0  0  0
   11.6556    3.0806   -4.1192 C   0  0  0  0  0
   12.0807    3.9012   -5.2482 N   0  0  0  0  0
   13.3986    4.3032   -5.3837 C   0  0  0  0  0
   13.8131    4.9045   -6.5799 C   0  0  0  0  0
   15.0956    5.4444   -6.7119 C   0  0  0  0  0
   15.9774    5.4168   -5.6353 C   0  0  0  0  0
   15.5769    4.8418   -4.4309 C   0  0  0  0  0
   14.2925    4.2913   -4.3120 C   0  0  0  0  0
   13.8679    3.6776   -3.0401 C   0  0  0  0  0
   14.6155    3.6837   -2.0611 O   0  0  0  0  0
   10.2733    3.5638   -3.6817 C   0  0  0  0  0
    9.2811    2.6448   -3.3029 C   0  0  0  0  0
    8.0327    3.0803   -2.8422 C   0  0  0  0  0
    7.7509    4.4441   -2.7660 C   0  0  0  0  0
    8.7168    5.3659   -3.1671 C   0  0  0  0  0
    9.9720    4.9341   -3.6005 C   0  0  0  0  0
    6.5672    4.9878   -2.3499 O   0  0  0  0  0
    5.7958    4.1862   -1.4633 C   0  0  0  0  0
   13.9361   -5.9882    4.0261 H   0  0  0  0  0
   14.9515   -4.7431    4.7732 H   0  0  0  0  0
   14.7728   -4.8032    3.0085 H   0  0  0  0  0
   12.4950   -4.2370    4.9769 H   0  0  0  0  0
   12.3571   -4.2486    3.2176 H   0  0  0  0  0
   14.0021   -2.3576    3.0911 H   0  0  0  0  0
   14.1232   -2.3429    4.8543 H   0  0  0  0  0
   12.5424   -0.5739    4.2732 H   0  0  0  0  0
   11.6482   -1.8866    4.9931 H   0  0  0  0  0
    9.8869   -1.9187    0.9677 H   0  0  0  0  0
   10.1276   -0.7301   -1.1875 H   0  0  0  0  0
   13.6713    1.2267    0.3087 H   0  0  0  0  0
   13.4400    0.0437    2.4276 H   0  0  0  0  0
   12.5544    2.8493   -0.9710 H   0  0  0  0  0
   11.5908    2.0569   -4.4991 H   0  0  0  0  0
   11.6151    3.6435   -6.1109 H   0  0  0  0  0
   13.1292    4.9688   -7.4233 H   0  0  0  0  0
   15.3970    5.9007   -7.6518 H   0  0  0  0  0
   16.9702    5.8495   -5.7303 H   0  0  0  0  0
   16.2594    4.8289   -3.5845 H   0  0  0  0  0
    9.4786    1.5754   -3.3539 H   0  0  0  0  0
    7.2994    2.3314   -2.5634 H   0  0  0  0  0
    8.4979    6.4297   -3.1264 H   0  0  0  0  0
   10.7172    5.6761   -3.8820 H   0  0  0  0  0
    4.9670    4.7997   -1.0965 H   0  0  0  0  0
    6.3883    3.8717   -0.5969 H   0  0  0  0  0
    5.3646    3.3239   -1.9807 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 46  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 16 17  1  0  0  0
 16 26  1  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 23  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 23  2  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
quin-C1

>  <PubChem CID>
11751175

>  <Formula>
C26H27N3O4

>  <Molecular Weight>
445.519000

>  <IUPAC Name>
4-butoxy-N-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCOC1=CC=C(C=C1)C(=O)NN2C(NC3=CC=CC=C3C2=O)C4=CC=C(C=C4)OC

>  <Isomeric SMILES>
CCCCOC1=CC=C(C=C1)C(=O)NN2C(NC3=CC=CC=C3C2=O)C4=CC=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C26H27N3O4/c1-3-4-17-33-21-15-11-19(12-16-21)25(30)28-29-24(18-9-13-20(32-2)14-10-18)27-23-8-6-5-7-22(23)26(29)31/h5-16,24,27H,3-4,17H2,1-2H3,(H,28,30)

>  <InChI Key>
XORVAHQXRDLSFT-UHFFFAOYSA-N

