24892684
  -OEChem-04252406102D

 48 49  0     1  0  0  0  0  0999 V2000
    5.1461    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9473    4.6416    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901    7.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186    3.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309    3.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2923    3.8992    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.2742    2.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.9463    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5309    5.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3787    3.4925    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    5.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473    6.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309    5.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579    7.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309    4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0309    4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    8.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186    5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5697    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5697    4.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    6.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    5.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    3.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    3.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    6.9212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    6.9212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    3.4463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    3.4463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8409    5.9832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4901    8.7038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934    9.4857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114    9.0890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271    5.9789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713    5.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1461    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 48  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  2  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 23  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  0  0  0  0
 10 42  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
24892684

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAASJAAAAsAAAAAAAAAFgB4AAAHgQUAAAADCzB2AYyjYPQREiNAqHSWwKDCIBtKhkoiBHObMoOJjrktL+PGajmxBH46ca8FwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 6-isopropyl-2-[(5-nitrofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(5-nitro-2-furanyl)-oxomethyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid methyl ester;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[(5-nitrofuran-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
methyl 2-[(5-nitrofuran-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[(5-nitrofuran-2-yl)carbonylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-isopropyl-2-[(5-nitro-2-furoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid methyl ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3O6S.ClH/c1-9(2)19-7-6-10-12(8-19)27-16(14(10)17(22)25-3)18-15(21)11-4-5-13(26-11)20(23)24;/h4-5,9H,6-8H2,1-3H3,(H,18,21);1H

> <PUBCHEM_IUPAC_INCHIKEY>
YYXLNXSJQBZQNV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
429.0761342

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20ClN3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
429.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C3=CC=C(O3)[N+](=O)[O-].Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C3=CC=C(O3)[N+](=O)[O-].Cl

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.0761342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
15  17  8
15  18  8
18  21  8
2  17  8
2  21  8
24  26  8
26  27  8
27  28  8
5  24  8
5  28  8

$$$$