
 BDBM50201658

 26 27  0  0  0  0  0  0  0  0999 V2000
    5.4803   -1.2121    0.8994 C   0  0  0  0  0
    4.7757   -0.0526    0.4103 N   0  0  0  0  0
    5.3530    1.1506    0.1000 C   0  0  0  0  0
    4.3081    1.9315   -0.3222 C   0  0  0  0  0
    3.1284    1.2544   -0.2789 N   0  0  0  0  0
    3.4254    0.0510    0.1659 C   0  0  0  0  0
    2.5474   -0.9824    0.3688 N   0  0  0  0  0
    1.2023   -0.9530    0.1104 C   0  0  0  0  0
    0.5641   -1.9828    0.3308 O   0  0  0  0  0
    0.6893    0.2207   -0.3691 N   0  0  0  0  0
   -0.6298    0.4687   -0.7224 C   0  0  0  0  0
   -1.6691   -0.4414   -0.7207 C   0  0  0  0  0
   -3.1549    0.2543   -1.2251 S   0  0  0  0  0
   -2.4174    1.7590   -1.4429 C   0  0  0  0  0
   -1.0772    1.7578   -1.1544 C   0  0  0  0  0
   -3.3507    3.0975   -1.9781 Cl  0  0  0  0  0
    4.4347    3.1992   -0.7261 O   0  0  0  0  0
    6.5561   -1.0651    0.7736 H   0  0  0  0  0
    5.1660   -2.0877    0.3259 H   0  0  0  0  0
    5.2408   -1.3370    1.9583 H   0  0  0  0  0
    6.4128    1.3328    0.2035 H   0  0  0  0  0
    2.8692   -1.8709    0.7199 H   0  0  0  0  0
    1.3536    0.9901   -0.4575 H   0  0  0  0  0
   -1.6474   -1.4890   -0.4544 H   0  0  0  0  0
   -0.4469    2.6341   -1.2384 H   0  0  0  0  0
    5.3638    3.4724   -0.6782 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 25  1  0  0  0
 17 26  1  0  0  0
M  END

>  <Chemical Name>
BDBM50201658

>  <PubChem CID>
91936091

>  <Formula>
C9H9ClN4O2S

>  <Molecular Weight>
272.707000

>  <IUPAC Name>
1-(5-chlorothiophen-3-yl)-3-(4-hydroxy-1-methylimidazol-2-yl)urea

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C=C(N=C1NC(=O)NC2=CSC(=C2)Cl)O

>  <Isomeric SMILES>
CN1C=C(N=C1NC(=O)NC2=CSC(=C2)Cl)O

>  <InChI Std. ID>
InChI=1S/C9H9ClN4O2S/c1-14-3-7(15)12-8(14)13-9(16)11-5-2-6(10)17-4-5/h2-4,15H,1H3,(H2,11,12,13,16)

>  <InChI Key>
ASCXDIFMPALKNB-UHFFFAOYSA-N

