23724291
  -OEChem-05042402282D

 40 42  0     0  0  0  0  0  0999 V2000
   10.3328    4.5045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3361    5.7649    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    2.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    5.8582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451    4.3637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817    7.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    6.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817    8.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496    7.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8756    6.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    8.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8756    8.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496    5.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496    8.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    4.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602    3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817    7.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817    8.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    5.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    2.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    5.5482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    7.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684    6.2036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    9.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684    9.5128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    8.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3174    7.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3174    8.6911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    5.0866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    3.6393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    2.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057    1.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3328    4.5045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 23  1  0  0  0  0
  3 38  1  0  0  0  0
  4 25  1  0  0  0  0
  4 39  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 18  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 29  1  0  0  0  0
 13 19  1  0  0  0  0
 13 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23724291

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
424

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAADB1AAAHgQQCAAADAyF3gCx19LIEgikAyRiZACC8KlhKjkJiDQ27JiJJqLimZOEcAls0BNJ2Cew0LMOoAABQAASQABAAAKAACSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(1-naphthylamino)thiazol-4-yl]benzene-1,2-diol;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(1-naphthalenylamino)-4-thiazolyl]benzene-1,2-diol;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol;hydrochloride

> <PUBCHEM_IUPAC_NAME>
4-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]benzene-1,2-diol;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(1-naphthylamino)thiazol-4-yl]pyrocatechol;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14N2O2S.ClH/c22-17-9-8-13(10-18(17)23)16-11-24-19(21-16)20-15-7-3-5-12-4-1-2-6-14(12)15;/h1-11,22-23H,(H,20,21);1H

> <PUBCHEM_IUPAC_INCHIKEY>
UBJSGMXYKDIPSE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
370.0542766

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15ClN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
370.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC=C2NC3=NC(=CS3)C4=CC(=C(C=C4)O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC=C2NC3=NC(=CS3)C4=CC(=C(C=C4)O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
93.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.0542766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  18  8
12  15  8
13  19  8
16  20  8
17  21  8
17  22  8
18  19  8
2  14  8
2  20  8
21  23  8
22  24  8
23  25  8
24  25  8
6  14  8
6  16  8
7  11  8
7  8  8
7  9  8
8  10  8
9  12  8
9  13  8

$$$$