6005578
  -OEChem-04192419032D

 34 35  0     0  0  0  0  0  0999 V2000
    7.7331    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  2  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5 15  1  0  0  0  0
  5 34  1  0  0  0  0
  6 19  2  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  9 20  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 13 18  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 21 23  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6005578

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABGAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgYYCAAADA7BkCQxwILiAgCMAqRWQAKCAAAhJwsMqIBAZsiIJCLBk5HEYAhw0AJI2acQAAAAAABAAACAABAAAIAAAQAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,4-dichlorophenyl)-3-[[(E)-(2,3-dihydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]amino]thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,4-dichlorophenyl)-3-[[(E)-(2,3-dihydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]amino]thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,4-dichlorophenyl)-3-[[(<I>E</I>)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]thiourea

> <PUBCHEM_IUPAC_NAME>
1-(2,4-dichlorophenyl)-3-[[(E)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[(E)-[2,3-bis(oxidanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene]methyl]amino]-3-(2,4-dichlorophenyl)thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,4-dichlorophenyl)-3-[[(E)-(2,3-dihydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]amino]thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11Cl2N3O3S/c15-8-2-3-10(9(16)5-8)18-14(23)19-17-6-7-1-4-11(20)13(22)12(7)21/h1-6,17,21-22H,(H2,18,19,23)/b7-6+

> <PUBCHEM_IUPAC_INCHIKEY>
KRUZCLYZOFOCMM-VOTSOKGWSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
370.9898178

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11Cl2N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
372.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1Cl)Cl)NC(=S)NNC=C2C=CC(=O)C(=C2O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1Cl)Cl)NC(=S)NN/C=C/2\C=CC(=O)C(=C2O)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.9898178

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
11  17  8
16  21  8
17  22  8
21  23  8
22  23  8

$$$$