22300779
  -OEChem-05112408272D

 41 43  0     0  0  0  0  0  0999 V2000
    4.6783   -0.1841    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.1114    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    3.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.7032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.2283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.8543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.8543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    3.7095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419   -1.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -3.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -1.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249   -4.0195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -4.2464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -3.3995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  2  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22300779

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQCAAADAiB2AAzyYLAAgiMAiTSSACDAIBlChkIiBEAbMiIJjrglZGEcYhu0ANo2WeYyOCOiAAAAAAAAAAQAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(p-tolylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(4-methylanilino)-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-methylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[(4-methylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-methylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(p-tolylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O2S2/c1-10-6-8-11(9-7-10)18-17(22)19-15-14(16(20)21)12-4-2-3-5-13(12)23-15/h6-9H,2-5H2,1H3,(H,20,21)(H2,18,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
MFLSXOWSOKVQPB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
346.08097017

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
346.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.08097017

> <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>
0

> <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>
1  12  8
1  14  8
10  12  8
10  13  8
13  14  8
17  18  8
17  19  8
18  21  8
19  22  8
20  21  8
20  22  8

$$$$