69560434
  -OEChem-05112415172D

 44 45  0     1  0  0  0  0  0999 V2000
    3.6424    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    6.1678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   10.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.4726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.4726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.9726    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    6.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    7.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    6.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    7.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    6.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648    7.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648    6.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    6.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    2.8900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    3.5802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.7826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    2.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.7826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738    8.3666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    8.5095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    8.3755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    5.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    8.3755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    5.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2848    6.9726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794   10.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   10.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  2  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69560434

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABEAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAFgB/AAAHAQQCAAADCjBXwQz0bbIEAikAyZiZACDoKkhCrBJmLw4ZJiIaCLg2dGUJAxokALoyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3S.ClH.H2O/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;1H;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
SGXNJVWXZASBOK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
361.1015611

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20ClN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
361.9

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

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

> <PUBCHEM_CACTVS_TPSA>
67

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.1015611

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
14  16  8
15  16  8
18  20  8
18  21  8
2  12  8
2  15  8
20  22  8
21  23  8
22  24  8
23  24  8
5  17  8
5  8  8
6  14  8
6  17  8
7  8  3
8  12  8

$$$$