20890249
  -OEChem-05032422532D

 33 34  0     0  0  0  0  0  0999 V2000
    2.0000   -1.3318    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.2614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    2.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    2.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    2.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    3.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.7508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.4395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2404    3.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647    3.7467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    2.8711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2457    2.6443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 33  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 19  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20890249

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
316

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgYQCAAADALB2CQyCYLAAgiMAiDSCACDAIAkDRBIiJkIDsgIJjKhlxGEcQhkwAGomYeYyAAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[(2-chlorophenyl)methylamino]methyl]-4-methyl-thiophene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[(2-chlorophenyl)methylamino]methyl]-4-methyl-2-thiophenecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[[(2-chlorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
5-[[(2-chlorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[(2-chlorophenyl)methylamino]methyl]-4-methyl-thiophene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[(2-chlorobenzyl)amino]methyl]-4-methyl-2-thenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14ClNO2S/c1-9-6-12(14(17)18)19-13(9)8-16-7-10-4-2-3-5-11(10)15/h2-6,16H,7-8H2,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
COMQTMXFBHBPGC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
295.0433776

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14ClNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
295.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=C1)C(=O)O)CNCC2=CC=CC=C2Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=C1)C(=O)O)CNCC2=CC=CC=C2Cl

> <PUBCHEM_CACTVS_TPSA>
77.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.0433776

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10  14  8
10  15  8
11  12  8
14  16  8
15  17  8
16  18  8
17  18  8
2  12  8
2  7  8
7  9  8
9  11  8

$$$$