790989
  -OEChem-05052414322D

 34 37  0     0  0  0  0  0  0999 V2000
    4.7320    3.4330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5443   -2.3717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    0.1883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -1.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -1.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -2.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -3.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -3.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -0.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4616    0.3161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    0.6497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
790989

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AABEAAAAAAAAAAAAGAAAASAAAAA8QAAAAAAAAFgB/AAAHAYQAAAADQqBXiAwwdJIEAi0ByRiRACj0KBhDzgImDQwZpgIoGLh09GEJAxggADoyA8QgMAOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-amino-4-(4-chlorophenyl)-6-cyclopropyl-2-thieno[2,3-b]pyridinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-amino-4-(4-chlorophenyl)-6-cyclopropylthieno[2,3-b]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
3-amino-4-(4-chlorophenyl)-6-cyclopropylthieno[2,3-b]pyridine-2-carbonitrile

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-4-(4-chlorophenyl)-6-cyclopropyl-thieno[2,3-b]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12ClN3S/c18-11-5-3-9(4-6-11)12-7-13(10-1-2-10)21-17-15(12)16(20)14(8-19)22-17/h3-7,10H,1-2,20H2

> <PUBCHEM_IUPAC_INCHIKEY>
AYQQGYIYYGFQGA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
325.0440463

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12ClN3S

> <PUBCHEM_MOLECULAR_WEIGHT>
325.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1C2=NC3=C(C(=C2)C4=CC=C(C=C4)Cl)C(=C(S3)C#N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1C2=NC3=C(C(=C2)C4=CC=C(C=C4)Cl)C(=C(S3)C#N)N

> <PUBCHEM_CACTVS_TPSA>
90.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.0440463

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
11  12  8
12  13  8
12  15  8
14  17  8
14  18  8
15  16  8
17  19  8
18  20  8
19  21  8
2  13  8
2  16  8
20  21  8
3  13  8
3  9  8
9  10  8

$$$$