9668037
  -OEChem-04232412542D

 39 41  0     0  0  0  0  0  0999 V2000
    2.1534   -3.7236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -6.7236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3854   -1.1847    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558    5.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    5.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -2.1358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -0.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -3.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -2.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -4.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -4.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    3.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -5.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    1.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    5.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625    6.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884   -3.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841   -2.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -5.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884   -5.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    1.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190    3.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412    3.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779    4.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -0.4405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    6.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    7.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961    6.9758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 25  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 36  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 27  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 24  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 25  1  0  0  0  0
 17 23  2  0  0  0  0
 17 29  1  0  0  0  0
 18 23  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 24 35  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9668037

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgYYAAAADArF3iazmZJqFAisAzTzbACS8KllDzkMiDUwLtiIJrKhtxmEMQhkyAMIqaeYyLCORAAAAACBAACIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-[(E)-[[4-(2,4-dichlorophenyl)thiazol-2-yl]hydrazono]methyl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(E)-[[4-(2,4-dichlorophenyl)-2-thiazolyl]hydrazinylidene]methyl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-[(<I>E</I>)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 4-[(E)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-[(E)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(E)-[[4-(2,4-dichlorophenyl)thiazol-2-yl]hydrazono]methyl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13Cl2N3O2S/c1-25-17(24)12-4-2-11(3-5-12)9-21-23-18-22-16(10-26-18)14-7-6-13(19)8-15(14)20/h2-10H,1H3,(H,22,23)/b21-9+

> <PUBCHEM_IUPAC_INCHIKEY>
FQZLCXQAPMZMJU-ZVBGSRNCSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
405.0105532

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13Cl2N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
406.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=C(C=C1)C=NNC2=NC(=CS2)C3=C(C=C(C=C3)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=C(C=C1)/C=N/NC2=NC(=CS2)C3=C(C=C(C=C3)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
91.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.0105532

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  14  8
11  17  8
12  18  8
13  19  8
13  20  8
15  21  8
15  22  8
17  23  8
18  23  8
19  21  8
20  22  8
3  14  8
3  16  8
6  10  8
6  16  8
9  11  8
9  12  8

$$$$