
 BAS 00918756

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.7287    1.8805   -2.5659 C   0  0  0  0  0
    2.1562    2.1705   -4.0065 C   0  0  0  0  0
    2.9379    1.1193   -4.5646 O   0  0  0  0  0
    2.8318    1.9787   -1.6278 N   0  0  0  0  0
    3.7283    0.9567   -1.3919 C   0  0  0  0  0
    3.6812   -0.1053   -2.0114 O   0  0  0  0  0
    4.7347    1.2581   -0.3694 C   0  0  0  0  0
    4.8458    2.5167    0.1006 N   0  0  0  0  0
    6.0819    2.4571    1.2173 S   0  0  0  0  0
    6.4695    0.8423    1.1469 N   0  0  0  0  0
    5.6586    0.3037    0.2310 C   0  0  0  0  0
    5.6713   -1.0175   -0.1016 N   0  0  0  0  0
    6.7567   -1.8817    0.3526 C   0  0  0  0  0
    6.5943   -3.3103   -0.1638 C   0  0  0  0  0
    6.7660   -3.3797   -1.9379 Cl  0  0  0  0  0
    0.9776    2.6077   -2.2437 H   0  0  0  0  0
    1.3038    0.8735   -2.4932 H   0  0  0  0  0
    2.7355    3.0979   -4.0640 H   0  0  0  0  0
    1.2690    2.2830   -4.6375 H   0  0  0  0  0
    3.3033    0.5808   -3.8342 H   0  0  0  0  0
    3.0029    2.8498   -1.1329 H   0  0  0  0  0
    5.2237   -1.3019   -0.9780 H   0  0  0  0  0
    6.7557   -1.9148    1.4490 H   0  0  0  0  0
    7.7248   -1.4788    0.0314 H   0  0  0  0  0
    5.6096   -3.7153    0.0875 H   0  0  0  0  0
    7.3619   -3.9609    0.2656 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  2 19  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 14 26  1  0  0  0
M  END

>  <Chemical Name>
BAS 00918756

>  <PubChem CID>
548479

>  <Formula>
C7H11ClN4O2S

>  <Molecular Weight>
250.701000

>  <IUPAC Name>
4-(2-chloroethylamino)-N-(2-hydroxyethyl)-1,2,5-thiadiazole-3-carboxamide

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C(CO)NC(=O)C1=NSN=C1NCCCl

>  <Isomeric SMILES>
C(CO)NC(=O)C1=NSN=C1NCCCl

>  <InChI Std. ID>
InChI=1S/C7H11ClN4O2S/c8-1-2-9-6-5(11-15-12-6)7(14)10-3-4-13/h13H,1-4H2,(H,9,12)(H,10,14)

>  <InChI Key>
IFFHKZADUJHGLP-UHFFFAOYSA-N

