
 CHEMBL9846

 43 45  0  0  0  0  0  0  0  0999 V2000
    9.9561    3.1364    6.4867 C   0  0  0  0  0
    8.7321    3.9844    6.7739 C   0  0  0  0  0
    8.4146    4.7733    5.6181 O   0  0  0  0  0
    7.5209    4.2265    4.7577 C   0  0  0  0  0
    6.9587    3.1507    4.8856 O   0  0  0  0  0
    7.2807    5.1432    3.6131 C   0  0  0  0  0
    6.1383    4.9413    2.8284 C   0  0  0  0  0
    5.8799    5.7686    1.7312 C   0  0  0  0  0
    6.7686    6.7950    1.3977 C   0  0  0  0  0
    7.9070    7.0014    2.1857 C   0  0  0  0  0
    8.1651    6.1794    3.2879 C   0  0  0  0  0
    6.4364    7.8222   -0.0246 S   0  0  0  0  0
    7.8541    7.4491   -1.0405 C   0  0  0  0  0
    8.7604    8.4580   -1.3651 C   0  0  0  0  0
    9.9014    8.1638   -2.1216 C   0  0  0  0  0
   10.1545    6.8635   -2.5893 C   0  0  0  0  0
    9.2287    5.8673   -2.2638 C   0  0  0  0  0
    8.0860    6.1549   -1.5073 C   0  0  0  0  0
   11.3626    6.6124   -3.2644 N   0  0  0  0  0
   11.7429    5.4939   -3.9368 C   0  0  0  0  0
   11.0757    4.4139   -4.2199 N   0  0  0  0  0
   12.0280    3.5714   -4.9865 C   0  0  0  0  0
   13.4039    4.2056   -4.7926 C   0  0  0  0  0
   13.0504    5.5375   -4.3420 N   0  0  0  0  0
   10.2328    2.5422    7.3620 H   0  0  0  0  0
   10.8043    3.7710    6.2090 H   0  0  0  0  0
    9.7750    2.4608    5.6445 H   0  0  0  0  0
    8.9461    4.6800    7.5918 H   0  0  0  0  0
    7.8849    3.3658    7.0913 H   0  0  0  0  0
    5.4439    4.1377    3.0682 H   0  0  0  0  0
    4.9866    5.5969    1.1350 H   0  0  0  0  0
    8.6083    7.7970    1.9429 H   0  0  0  0  0
    9.0646    6.3509    3.8740 H   0  0  0  0  0
    8.5990    9.4762   -1.0200 H   0  0  0  0  0
   10.5989    8.9695   -2.3368 H   0  0  0  0  0
    9.3819    4.8392   -2.5811 H   0  0  0  0  0
    7.3938    5.3485   -1.2777 H   0  0  0  0  0
   11.8667    7.4442   -3.5346 H   0  0  0  0  0
   12.0096    2.5399   -4.6216 H   0  0  0  0  0
   11.7371    3.5723   -6.0429 H   0  0  0  0  0
   13.9908    4.2245   -5.7146 H   0  0  0  0  0
   13.9681    3.6804   -4.0144 H   0  0  0  0  0
   13.6774    5.9158   -3.6422 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL9846

>  <PubChem CID>
11336790

>  <Formula>
C18H19N3O2S

>  <Molecular Weight>
341.429000

>  <IUPAC Name>
ethyl 4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylbenzoate

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(=O)C1=CC=C(C=C1)SC2=CC=C(C=C2)NC3=NCCN3

>  <Isomeric SMILES>
CCOC(=O)C1=CC=C(C=C1)SC2=CC=C(C=C2)NC3=NCCN3

>  <InChI Std. ID>
InChI=1S/C18H19N3O2S/c1-2-23-17(22)13-3-7-15(8-4-13)24-16-9-5-14(6-10-16)21-18-19-11-12-20-18/h3-10H,2,11-12H2,1H3,(H2,19,20,21)

>  <InChI Key>
CXCFEQQKTMRLKW-UHFFFAOYSA-N

