5310346
  -OEChem-05042409432D

 48 50  0     0  0  0  0  0  0999 V2000
    7.1279   -0.3877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.4170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.1924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    2.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -2.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -1.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    2.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    1.9872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    1.4549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -1.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202   -0.6431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -1.4658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -2.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -2.7303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475    1.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -3.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -0.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    2.9858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -3.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -0.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7479   -2.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505    2.1238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7293    2.8584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9948    3.3372    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 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 22 26  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5310346

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgQQAAAADAjF3gSzsJfMEAioAydydACC0C1nELAJ2AGoVMiIaCrgWTCUIIgohyLIiGcAgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylthio)purine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[(<I>E</I>)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylthio)xanthine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N4O2S/c1-3-4-12-23-15-16(22(2)18(25)21-17(15)24)20-19(23)26-13-8-11-14-9-6-5-7-10-14/h3-7,9-10H,8,11-13H2,1-2H3,(H,21,24,25)/b4-3+

> <PUBCHEM_IUPAC_INCHIKEY>
MGHRGGHCCMMDND-ONEGZZNKSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
370.14634713

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
370.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CCN1C2=C(N=C1SCCCC3=CC=CC=C3)N(C(=O)NC2=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/CN1C2=C(N=C1SCCCC3=CC=CC=C3)N(C(=O)NC2=O)C

> <PUBCHEM_CACTVS_TPSA>
92.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.14634713

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
17  20  8
17  21  8
20  23  8
21  24  8
23  25  8
24  25  8
4  10  8
4  8  8
5  16  8
5  9  8
6  10  8
6  9  8
7  14  8
7  16  8
8  14  8
8  9  8

$$$$