1541373
  -OEChem-05181308042D

 35 37  0     0  0  0  0  0  0999 V2000
    2.0000   -2.3584    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.6631    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -0.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    1.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    1.8969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260   -1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.9516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0390    2.3584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    2.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8086   -0.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1183   -0.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1890   -1.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0360   -2.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629   -1.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1541373

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
404

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABEAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAFgB/AAAHgYQAAAADAqh3iIyydJIFAisAyTyTACD0KBlDzgImDUwbtgIJvrh99mGNYxmwAHo6UeY2eKOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-amino-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-amino-6-(4-chlorophenyl)-2-thieno[2,3-b]pyridinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 3-amino-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-azanyl-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13ClN2O2S/c1-2-21-16(20)14-13(18)11-7-8-12(19-15(11)22-14)9-3-5-10(17)6-4-9/h3-8H,2,18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HFUXXYZKVVDQTJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
332.038626

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13ClN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
332.80462

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(C2=C(S1)N=C(C=C2)C3=CC=C(C=C3)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(C2=C(S1)N=C(C=C2)C3=CC=C(C=C3)Cl)N

> <PUBCHEM_CACTVS_TPSA>
93.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.038626

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  13  8
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
2  11  8
2  8  8
5  10  8
5  8  8
7  12  8
7  8  8
7  9  8
9  11  8

$$$$