
 MLS000389682

 41 43  0  0  0  0  0  0  0  0999 V2000
    4.1007   -1.6056   -3.2816 C   0  0  0  0  0
    4.2900   -1.1994   -1.8885 N   0  0  0  0  0
    4.6529   -2.2802   -0.9728 C   0  0  0  0  0
    4.7879    0.0893   -1.6414 C   0  0  0  0  0
    5.4305    0.4300   -0.4372 C   0  0  0  0  0
    5.9272    1.7188   -0.1890 C   0  0  0  0  0
    5.7829    2.7237   -1.1412 C   0  0  0  0  0
    5.1243    2.4299   -2.3315 C   0  0  0  0  0
    4.6335    1.1365   -2.5685 C   0  0  0  0  0
    6.3174    4.0615   -0.8968 C   0  0  0  0  0
    7.5631    4.4548   -1.1854 C   0  0  0  0  0
    8.6436    3.6338   -1.8101 C   0  0  0  0  0
    8.6481    2.4802   -2.1829 O   0  0  0  0  0
    9.6788    4.5123   -1.8720 N   0  0  0  0  0
    9.2769    5.7011   -1.3543 C   0  0  0  0  0
    8.0475    5.7283   -0.9358 N   0  0  0  0  0
   10.2026    6.8542   -1.2886 C   0  0  0  0  0
    9.7385    8.0500   -0.7279 C   0  0  0  0  0
   10.5995    9.1542   -0.6530 C   0  0  0  0  0
   11.9065    9.1016   -1.1328 C   0  0  0  0  0
   12.3626    7.9045   -1.6900 C   0  0  0  0  0
   11.5194    6.7862   -1.7665 C   0  0  0  0  0
   12.9881   10.4439   -1.1136 Cl  0  0  0  0  0
   10.0886   10.3654   -0.0552 N   0  0  0  0  0
   10.5753   10.7085    1.0289 O   0  0  0  0  0
    9.1691   10.9372   -0.6542 O   0  0  0  0  0
    3.3307   -1.0032   -3.7743 H   0  0  0  0  0
    3.7522   -2.6428   -3.3464 H   0  0  0  0  0
    5.0391   -1.5374   -3.8433 H   0  0  0  0  0
    4.1771   -3.2224   -1.2678 H   0  0  0  0  0
    4.3020   -2.0740    0.0441 H   0  0  0  0  0
    5.7363   -2.4445   -0.9645 H   0  0  0  0  0
    5.5777   -0.3056    0.3470 H   0  0  0  0  0
    6.4319    1.9178    0.7529 H   0  0  0  0  0
    4.9866    3.1949   -3.0912 H   0  0  0  0  0
    4.1187    0.9764   -3.5104 H   0  0  0  0  0
    5.6255    4.7651   -0.4429 H   0  0  0  0  0
   10.5675    4.2410   -2.2541 H   0  0  0  0  0
    8.7185    8.1239   -0.3513 H   0  0  0  0  0
   13.3788    7.8321   -2.0751 H   0  0  0  0  0
   11.9214    5.8801   -2.2100 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 41  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
M  CHG  2  24   1  26  -1
M  END

>  <Chemical Name>
MLS000389682

>  <PubChem CID>
135433205

>  <Formula>
C18H15ClN4O3

>  <Molecular Weight>
370.793000

>  <IUPAC Name>
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

>  <Isomeric SMILES>
CN(C)C1=CC=C(C=C1)/C=C\2/C(=O)NC(=N2)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C18H15ClN4O3/c1-22(2)13-6-3-11(4-7-13)9-15-18(24)21-17(20-15)12-5-8-14(19)16(10-12)23(25)26/h3-10H,1-2H3,(H,20,21,24)/b15-9-

>  <InChI Key>
ABMXCSNRCQOXLG-DHDCSXOGSA-N

