69560435
  -OEChem-04232403462D

 39 42  0     1  0  0  0  0  0999 V2000
    5.5443    0.6953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    2.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  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 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69560435

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAFgB/AAAHAQQAAAADCjBXwQz0bbIEAikAyZiZACDoKkhCrBJmLw4ZJiIaCLg2dGUJAxokALoyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-6-phenyl-4-(1,2,3,6-tetrahydropyridin-6-yl)thieno[3,2-d]pyrimidine

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-6-phenyl-4-(1,2,3,6-tetrahydropyridin-6-yl)thieno[3,2-d]pyrimidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-6-phenyl-4-(1,2,3,6-tetrahydropyridin-6-yl)thieno[3,2-d]pyrimidine

> <PUBCHEM_IUPAC_NAME>
2-methyl-6-phenyl-4-(1,2,3,6-tetrahydropyridin-6-yl)thieno[3,2-d]pyrimidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-6-phenyl-4-(1,2,3,6-tetrahydropyridin-6-yl)thieno[3,2-d]pyrimidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-6-phenyl-4-(1,2,3,6-tetrahydropyridin-6-yl)thieno[3,2-d]pyrimidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3S/c1-12-20-15-11-16(13-7-3-2-4-8-13)22-18(15)17(21-12)14-9-5-6-10-19-14/h2-5,7-9,11,14,19H,6,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZSDJTWDICBAUIL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
307.11431873

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
307.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=C(C(=N1)C3C=CCCN3)SC(=C2)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=C(C(=N1)C3C=CCCN3)SC(=C2)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
66

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.11431873

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  10  8
1  13  8
10  12  8
12  14  8
13  14  8
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8
3  15  8
3  6  8
4  12  8
4  15  8
5  6  3
6  10  8

$$$$