61951
 OpenBabel05082101102D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.1279   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817   -1.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    1.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61951

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
129

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAABAAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAFgBgAAAHAQAAAAADAjFXwSvkJYIEAigAxZnZACAgCkxALABWCA4RBiAKIBgycAEBAhIAALgQCAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-5,7-dihydrothieno[3,4-d]pyrimidine

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-5,7-dihydrothieno[3,4-d]pyrimidine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-5,7-dihydrothieno[3,4-d]pyrimidine

>  <PUBCHEM_IUPAC_NAME>
2-methyl-5,7-dihydrothieno[3,4-d]pyrimidine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-5,7-dihydrothieno[3,4-d]pyrimidine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-5,7-dihydrothieno[3,4-d]pyrimidine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8N2S/c1-5-8-2-6-3-10-4-7(6)9-5/h2H,3-4H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XSUYIZJJKIKWFN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
152.040819

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8N2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C2CSCC2=N1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C2CSCC2=N1

>  <PUBCHEM_CACTVS_TPSA>
51.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.040819

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2  5  8
2  9  8
3  8  8
3  9  8
4  5  8
4  8  8

$$$$
