
 MLS-0437447.0001

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.4360    1.3035   -2.3899 C   0  0  0  0  0
    3.6955    1.1036   -1.7447 O   0  0  0  0  0
    3.7444    1.5334   -0.4513 C   0  0  0  0  0
    2.8085    2.0575    0.1387 O   0  0  0  0  0
    5.0414    1.3008    0.1567 C   0  0  0  0  0
    5.4640    1.6716    1.4340 C   0  0  0  0  0
    6.7837    1.2324    1.5440 N   0  0  0  0  0
    7.1358    0.4706    0.4689 N   0  0  0  0  0
    6.1187    0.5769   -0.3772 C   0  0  0  0  0
    7.7779    1.4903    2.5368 C   0  0  0  0  0
    8.8445    0.5862    2.6778 C   0  0  0  0  0
    9.8220    0.7890    3.6547 C   0  0  0  0  0
    9.7585    1.9069    4.4824 C   0  0  0  0  0
    8.7287    2.8313    4.3218 C   0  0  0  0  0
    7.7467    2.6317    3.3462 C   0  0  0  0  0
    4.6562    2.3011    2.4476 C   0  0  0  0  0
    4.8940    2.1157    3.7054 N   0  0  0  0  0
    4.0431    2.7529    4.5639 N   0  0  0  0  0
    4.2549    2.7168    5.9144 C   0  0  0  0  0
    3.2249    3.4424    6.9919 S   0  0  0  0  0
    5.3709    2.0636    6.3134 N   0  0  0  0  0
    2.5816    1.1650   -3.4647 H   0  0  0  0  0
    2.0559    2.3170   -2.2258 H   0  0  0  0  0
    1.7180    0.5586   -2.0347 H   0  0  0  0  0
    6.1896    0.0869   -1.3411 H   0  0  0  0  0
    8.9121   -0.2997    2.0484 H   0  0  0  0  0
   10.6299    0.0706    3.7691 H   0  0  0  0  0
   10.5172    2.0632    5.2450 H   0  0  0  0  0
    8.6897    3.7150    4.9545 H   0  0  0  0  0
    6.9894    3.4008    3.2304 H   0  0  0  0  0
    3.8073    2.9263    2.1215 H   0  0  0  0  0
    3.2211    3.2413    4.2195 H   0  0  0  0  0
    5.9306    1.6128    5.5981 H   0  0  0  0  0
    5.6018    1.9532    7.2891 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS-0437447.0001

>  <PubChem CID>
9581004

>  <Formula>
C13H13N5O2S

>  <Molecular Weight>
303.340000

>  <IUPAC Name>
methyl 5-[(E)-(carbamothioylhydrazinylidene)methyl]-1-phenylpyrazole-4-carboxylate

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC(=O)C1=C(N(N=C1)C2=CC=CC=C2)C=NNC(=S)N

>  <Isomeric SMILES>
COC(=O)C1=C(N(N=C1)C2=CC=CC=C2)/C=N/NC(=S)N

>  <InChI Std. ID>
InChI=1S/C13H13N5O2S/c1-20-12(19)10-7-16-18(9-5-3-2-4-6-9)11(10)8-15-17-13(14)21/h2-8H,1H3,(H3,14,17,21)/b15-8+

>  <InChI Key>
AGXNETLQIRTERZ-OVCLIPMQSA-N

