20846828
  -OEChem-05092400402D

 40 42  0     0  0  0  0  0  0999 V2000
    7.1391    4.0194    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -5.0684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    5.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    5.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    6.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -6.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -6.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    4.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    5.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    5.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    6.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -1.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -3.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -4.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -6.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -6.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7 23  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20846828

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABEAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgYYAAAADArF2CSwwYLiAAisAjVzUACTAIAlDxBaiBkgZtgIILLhl5GEIQhgnADozYcYiQCeCAAAAAABAAAQAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[4-[[(E)-2-thienylmethyleneamino]carbamoyl]phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[4-[oxo-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]methyl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[4-[[(<I>E</I>)-thiophen-2-ylmethylideneamino]carbamoyl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[4-[[(E)-thiophen-2-ylmethylideneamino]carbamoyl]phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[4-[[(E)-thiophen-2-ylmethylideneamino]carbamoyl]phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[4-[[(E)-2-thenylideneamino]carbamoyl]phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14ClN3O2S/c20-17-6-2-1-5-16(17)19(25)22-14-9-7-13(8-10-14)18(24)23-21-12-15-4-3-11-26-15/h1-12H,(H,22,25)(H,23,24)/b21-12+

> <PUBCHEM_IUPAC_INCHIKEY>
YKGJZEKUTYKXSW-CIAFOILYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
383.0495256

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14ClN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
383.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C(=O)NN=CC3=CC=CS3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C(=O)N/N=C/C3=CC=CS3)Cl

> <PUBCHEM_CACTVS_TPSA>
98.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.0495256

> <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  12  8
11  13  8
14  16  8
14  17  8
16  19  8
17  20  8
19  21  8
2  22  8
2  26  8
20  21  8
22  24  8
24  25  8
25  26  8
8  10  8
8  11  8
9  12  8
9  13  8

$$$$