
 MLS000564083

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.9462    2.2068    0.7239 C   0  0  0  0  0
   -0.4341    1.7064    1.1735 C   0  0  0  0  0
   -0.5663    0.2562    0.8907 N   0  0  0  0  0
    0.5276   -0.4480    0.9626 C   0  0  0  0  0
    1.9040    0.1530    1.3518 C   0  0  0  0  0
    2.8161   -0.6168    1.6294 O   0  0  0  0  0
    2.0249    1.4846    1.3244 O   0  0  0  0  0
    0.5406   -1.8156    0.7110 N   0  0  0  0  0
   -0.3878   -2.3863   -0.1229 N   0  0  0  0  0
   -0.6407   -3.7772   -0.1975 C   0  0  0  0  0
   -1.6363   -4.2767   -1.0631 C   0  0  0  0  0
   -1.8240   -5.6525   -1.2362 C   0  0  0  0  0
   -1.0132   -6.5560   -0.5505 C   0  0  0  0  0
   -0.0211   -6.0781    0.3012 C   0  0  0  0  0
    0.1737   -4.7051    0.4704 C   0  0  0  0  0
    0.9836   -7.1917    1.1457 Cl  0  0  0  0  0
   -2.6626   -3.1997   -1.9477 Cl  0  0  0  0  0
   -0.7100    1.9500    2.6766 C   0  0  0  0  0
    0.1218    1.1663    3.5251 O   0  0  0  0  0
   -1.5359    2.4497    0.3753 C   0  0  0  0  0
   -1.2845    2.4133   -1.0279 O   0  0  0  0  0
    1.0816    2.1309   -0.3617 H   0  0  0  0  0
    1.0744    3.2623    0.9899 H   0  0  0  0  0
    1.4903   -2.1943    0.6488 H   0  0  0  0  0
   -1.2261   -1.8167   -0.2944 H   0  0  0  0  0
   -2.5921   -6.0241   -1.9096 H   0  0  0  0  0
   -1.1547   -7.6248   -0.6887 H   0  0  0  0  0
    0.9607   -4.3663    1.1377 H   0  0  0  0  0
   -1.7494    1.7089    2.9293 H   0  0  0  0  0
   -0.5467    3.0034    2.9295 H   0  0  0  0  0
   -0.2484    0.2654    3.5205 H   0  0  0  0  0
   -1.5846    3.5035    0.6714 H   0  0  0  0  0
   -2.5159    1.9933    0.5567 H   0  0  0  0  0
   -2.1062    2.6826   -1.4743 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 18  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
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 12 13  2  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 28  1  0  0  0
 18 19  1  0  0  0
 18 29  1  0  0  0
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 20 33  1  0  0  0
 21 34  1  0  0  0
M  END

>  <Chemical Name>
MLS000564083

>  <PubChem CID>
2313746

>  <Formula>
C12H13Cl2N3O4

>  <Molecular Weight>
334.153000

>  <IUPAC Name>
5-[2-(2,5-dichlorophenyl)hydrazinyl]-3,3-bis(hydroxymethyl)-2H-1,4-oxazin-6-one

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(N=C(C(=O)O1)NNC2=C(C=CC(=C2)Cl)Cl)(CO)CO

>  <Isomeric SMILES>
C1C(N=C(C(=O)O1)NNC2=C(C=CC(=C2)Cl)Cl)(CO)CO

>  <InChI Std. ID>
InChI=1S/C12H13Cl2N3O4/c13-7-1-2-8(14)9(3-7)16-17-10-11(20)21-6-12(4-18,5-19)15-10/h1-3,16,18-19H,4-6H2,(H,15,17)

>  <InChI Key>
BSDLSFJBRDRQIQ-UHFFFAOYSA-N

