
 3-{[2-(4-nitrophenyl)quinazolin-4-yl]amino}phenol

 41 44  0  0  0  0  0  0  0  0999 V2000
   -2.6356   -0.2174    0.5242 C   0  0  0  0  0
   -2.5338    1.1336    0.2291 C   0  0  0  0  0
   -1.2755    1.6973    0.0046 C   0  0  0  0  0
   -0.1089    0.9435    0.0578 C   0  0  0  0  0
   -0.2013   -0.4267    0.3195 C   0  0  0  0  0
   -1.4796   -0.9926    0.5742 C   0  0  0  0  0
    1.0290   -1.1111    0.3232 C   0  0  0  0  0
    2.2123   -0.4846    0.1777 N   0  0  0  0  0
    2.1795    0.8414   -0.0305 C   0  0  0  0  0
    1.0554    1.5694   -0.1252 N   0  0  0  0  0
    3.4667    1.5681   -0.1053 C   0  0  0  0  0
    4.7002    0.9085    0.0803 C   0  0  0  0  0
    5.9164    1.6034    0.0594 C   0  0  0  0  0
    5.9123    2.9831   -0.1602 C   0  0  0  0  0
    4.7143    3.6696   -0.3656 C   0  0  0  0  0
    3.5075    2.9611   -0.3347 C   0  0  0  0  0
    7.1752    3.7187   -0.1645 N   0  0  0  0  0
    7.2266    4.7656   -0.8269 O   0  0  0  0  0
    8.1133    3.2498    0.4960 O   0  0  0  0  0
    1.1287   -2.5044    0.5330 N   0  0  0  0  0
    0.4280   -3.5187   -0.1645 C   0  0  0  0  0
    0.2698   -4.7645    0.4579 C   0  0  0  0  0
   -0.4036   -5.7921   -0.1983 C   0  0  0  0  0
   -0.8970   -5.6135   -1.4841 C   0  0  0  0  0
   -0.7053   -4.3941   -2.1297 C   0  0  0  0  0
   -0.0350   -3.3555   -1.4776 C   0  0  0  0  0
   -0.6066   -7.0027    0.3965 O   0  0  0  0  0
   -3.6051   -0.6684    0.7179 H   0  0  0  0  0
   -3.4241    1.7542    0.1853 H   0  0  0  0  0
   -1.2042    2.7618   -0.2082 H   0  0  0  0  0
   -1.5758   -2.0462    0.8250 H   0  0  0  0  0
    4.7195   -0.1663    0.2591 H   0  0  0  0  0
    6.8456    1.0601    0.2179 H   0  0  0  0  0
    4.6991    4.7442   -0.5352 H   0  0  0  0  0
    2.5792    3.5141   -0.4822 H   0  0  0  0  0
    2.1285   -2.7030    0.4900 H   0  0  0  0  0
    0.6506   -4.9067    1.4647 H   0  0  0  0  0
   -1.4231   -6.4225   -1.9829 H   0  0  0  0  0
   -1.0765   -4.2515   -3.1412 H   0  0  0  0  0
    0.1144   -2.4179   -2.0072 H   0  0  0  0  0
   -0.2307   -6.9775    1.2917 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 37  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  2  0  0  0
 25 39  1  0  0  0
 26 40  1  0  0  0
 27 41  1  0  0  0
M  CHG  2  17   1  19  -1
M  END

>  <Chemical Name>
3-{[2-(4-nitrophenyl)quinazolin-4-yl]amino}phenol

>  <PubChem CID>
1187240

>  <Formula>
C20H14N4O3

>  <Molecular Weight>
358.357000

>  <IUPAC Name>
3-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]phenol

>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)[N+](=O)[O-])NC4=CC(=CC=C4)O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)[N+](=O)[O-])NC4=CC(=CC=C4)O

>  <InChI Std. ID>
InChI=1S/C20H14N4O3/c25-16-5-3-4-14(12-16)21-20-17-6-1-2-7-18(17)22-19(23-20)13-8-10-15(11-9-13)24(26)27/h1-12,25H,(H,21,22,23)

>  <InChI Key>
CWTDCUNNIJYHKP-UHFFFAOYSA-N

