
 CHEMBL430376

 31 32  0  0  0  0  0  0  0  0999 V2000
   -0.5663    1.3067    2.0071 C   0  0  0  0  0
    0.4481    2.1874    1.6404 C   0  0  0  0  0
    1.6571    1.6947    1.1399 C   0  0  0  0  0
    1.8680    0.3159    1.0136 C   0  0  0  0  0
    0.8364   -0.5571    1.3683 C   0  0  0  0  0
   -0.3740   -0.0645    1.8655 C   0  0  0  0  0
    3.1192   -0.1096    0.5166 N   0  0  0  0  0
    3.6204   -1.4003    0.5331 C   0  0  0  0  0
    3.0778   -2.3591    1.0640 O   0  0  0  0  0
    4.8310   -1.4667   -0.1347 N   0  0  0  0  0
    5.6661   -2.5995   -0.2536 C   0  0  0  0  0
    5.5562   -3.7369    0.5555 C   0  0  0  0  0
    6.3970   -4.8371    0.3544 C   0  0  0  0  0
    7.3551   -4.7736   -0.6570 C   0  0  0  0  0
    7.5047   -3.6391   -1.4662 C   0  0  0  0  0
    6.6587   -2.5575   -1.2471 C   0  0  0  0  0
    6.7602   -1.4246   -2.0131 O   0  0  0  0  0
    8.2274   -5.8960   -0.9154 N   0  0  0  0  0
    8.1371   -6.4225   -2.0325 O   0  0  0  0  0
    9.0468   -6.1937   -0.0383 O   0  0  0  0  0
    6.1631   -6.2237    1.3555 Cl  0  0  0  0  0
   -1.5055    1.6859    2.4011 H   0  0  0  0  0
    0.2999    3.2586    1.7482 H   0  0  0  0  0
    2.4324    2.4046    0.8660 H   0  0  0  0  0
    0.9377   -1.6330    1.2629 H   0  0  0  0  0
   -1.1634   -0.7588    2.1426 H   0  0  0  0  0
    3.7797    0.6160    0.2841 H   0  0  0  0  0
    5.0362   -0.7302   -0.7994 H   0  0  0  0  0
    4.8181   -3.7859    1.3519 H   0  0  0  0  0
    8.2596   -3.6182   -2.2471 H   0  0  0  0  0
    7.4625   -1.5462   -2.6762 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 30  1  0  0  0
 16 17  1  0  0  0
 17 31  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
M  CHG  2  18   1  20  -1
M  END

>  <Chemical Name>
CHEMBL430376

>  <PubChem CID>
3791448

>  <Formula>
C13H10ClN3O4

>  <Molecular Weight>
307.690000

>  <IUPAC Name>
1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2O)[N+](=O)[O-])Cl

>  <Isomeric SMILES>
C1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2O)[N+](=O)[O-])Cl

>  <InChI Std. ID>
InChI=1S/C13H10ClN3O4/c14-9-6-10(12(18)7-11(9)17(20)21)16-13(19)15-8-4-2-1-3-5-8/h1-7,18H,(H2,15,16,19)

>  <InChI Key>
ASMCVDDUQQZBFK-UHFFFAOYSA-N

