
 MLS000573225

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.0375    0.8268   -0.9279 C   0  0  0  0  0
   -0.3830    1.1733   -0.4273 C   0  0  0  0  0
   -1.1948   -0.0007   -0.0377 N   0  0  0  0  0
   -0.4457   -0.9401    0.8207 C   0  0  0  0  0
    0.8724   -1.3786    0.1635 C   0  0  0  0  0
    1.7285   -0.1953   -0.1112 N   0  0  0  0  0
    2.5996    0.1711    0.9143 C   0  0  0  0  0
    3.7430   -0.5896    1.2423 C   0  0  0  0  0
    4.5874   -0.2937    2.3228 C   0  0  0  0  0
    4.3004    0.8136    3.1045 C   0  0  0  0  0
    3.2054    1.6170    2.8015 C   0  0  0  0  0
    2.3736    1.3014    1.7164 C   0  0  0  0  0
    5.3018    1.2009    4.4467 Cl  0  0  0  0  0
    4.1340   -1.7125    0.4140 N   0  0  0  0  0
    4.0345   -2.8386    0.9244 O   0  0  0  0  0
    4.6120   -1.4638   -0.7014 O   0  0  0  0  0
   -2.5727    0.0784    0.0316 C   0  0  0  0  0
   -3.4597    1.5088    0.0540 S   0  0  0  0  0
   -3.3265   -1.0700    0.1111 N   0  0  0  0  0
   -3.0789   -2.4145   -0.1725 C   0  0  0  0  0
   -2.0480   -2.8262   -0.6972 O   0  0  0  0  0
   -4.1539   -3.3166    0.2330 C   0  0  0  0  0
   -4.0468   -4.6726    0.4838 C   0  0  0  0  0
   -5.2822   -5.2533    0.8937 C   0  0  0  0  0
   -6.3029   -4.3301    0.9117 C   0  0  0  0  0
   -5.7640   -2.7712    0.4643 S   0  0  0  0  0
    0.9470    0.4168   -1.9421 H   0  0  0  0  0
    1.6411    1.7375   -1.0240 H   0  0  0  0  0
   -0.8973    1.7307   -1.2180 H   0  0  0  0  0
   -0.3309    1.8277    0.4491 H   0  0  0  0  0
   -0.2385   -0.4035    1.7559 H   0  0  0  0  0
   -1.0357   -1.8037    1.1218 H   0  0  0  0  0
    1.3759   -2.1098    0.8044 H   0  0  0  0  0
    0.6646   -1.8792   -0.7902 H   0  0  0  0  0
    5.4530   -0.9153    2.5391 H   0  0  0  0  0
    2.9817    2.4910    3.4092 H   0  0  0  0  0
    1.5256    1.9540    1.5392 H   0  0  0  0  0
   -4.2973   -0.8679    0.3140 H   0  0  0  0  0
   -3.1121   -5.2167    0.3970 H   0  0  0  0  0
   -5.4152   -6.2958    1.1566 H   0  0  0  0  0
   -7.3403   -4.4954    1.1706 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 24 25  2  0  0  0
 24 40  1  0  0  0
 25 26  1  0  0  0
 25 41  1  0  0  0
M  CHG  2  14   1  16  -1
M  END

>  <Chemical Name>
MLS000573225

>  <PubChem CID>
2894113

>  <Formula>
C16H15ClN4O3S2

>  <Molecular Weight>
410.891000

>  <IUPAC Name>
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1C2=C(C=C(C=C2)Cl)[N+](=O)[O-])C(=S)NC(=O)C3=CC=CS3

>  <Isomeric SMILES>
C1CN(CCN1C2=C(C=C(C=C2)Cl)[N+](=O)[O-])C(=S)NC(=O)C3=CC=CS3

>  <InChI Std. ID>
InChI=1S/C16H15ClN4O3S2/c17-11-3-4-12(13(10-11)21(23)24)19-5-7-20(8-6-19)16(25)18-15(22)14-2-1-9-26-14/h1-4,9-10H,5-8H2,(H,18,22,25)

>  <InChI Key>
ALVGDMCSDZDMMY-UHFFFAOYSA-N

