197690
  -OEChem-05112421522D

 41 43  0     1  0  0  0  0  0999 V2000
    5.9213    1.9052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    0.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7720   -0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4804   -1.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7458    1.5497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7863   -1.3658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    0.7810    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4213    0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213    0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7304    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1063   -0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1268   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4260    0.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7931   -0.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4383   -1.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4172   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3962   -1.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3751   -0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    1.3718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100   -0.9956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663   -0.7401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974   -0.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    2.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745    1.8836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784   -1.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1958   -1.8313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5573    0.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0320    1.1239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2948    1.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9112   -1.8235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6683   -2.0727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5017   -1.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9820   -0.7580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2485   -0.2776    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  7  1  0  0  0  0
  2 31  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5 14  2  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  3  0  0  0  0
 22 23  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>
197690

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAFgB+AAAHgQQCAAADByh3gICydJIFgjsEwTwTACD0KBlCDgAmDEwTNgINnrg9NmGdYxmwAHo6UeY2fKOgAAAAAAAAABAAAAIAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
but-2-ynyl 4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-b]pyridine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylic acid but-2-ynyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
but-2-ynyl 4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
but-2-ynyl 4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
but-2-ynyl 4-azanyl-2-methyl-7-oxidanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-b]pyridine-3-carboxylic acid but-2-ynyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O3S/c1-3-4-7-22-17(21)13-9(2)19-16-14(15(13)18)11-6-5-10(20)8-12(11)23-16/h10,20H,5-8H2,1-2H3,(H2,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
JDTZAGLGBRRCJT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
330.10381361

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC#CCOC(=O)C1=C(N=C2C(=C1N)C3=C(S2)CC(CC3)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC#CCOC(=O)C1=C(N=C2C(=C1N)C3=C(S2)CC(CC3)O)C

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.10381361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
13  14  8
13  15  8
15  16  8
16  17  8
7  2  3
5  14  8
5  17  8
8  12  8
8  13  8

$$$$