1191811
  -OEChem-05191311192D

 43 46  0     0  0  0  0  0  0999 V2000
   10.4114   -2.1081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.3034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4114   -0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7220    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9950   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7005    0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0542    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3433    2.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0112    1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3648    2.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6540    3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6150   -1.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1146    0.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4475    1.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6179    1.7364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9508    2.6081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2433    3.1108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8466    3.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0647    3.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3 27  1  0  0  0  0
  3 43  1  0  0  0  0
  4 27  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 17 22  2  0  0  0  0
 17 33  1  0  0  0  0
 18 23  1  0  0  0  0
 18 34  1  0  0  0  0
 19 24  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1191811

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAEAB0AAAHgQACAAADADF2ASziYMAAgisAiHTfACDAIFkCBAJiBEITMgIJjqg3ZGEcYhkxgGo2ceYyPCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[4-oxo-5-(p-tolyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[5-(4-methylphenyl)-4-oxo-3-thieno[2,3-d]pyrimidinyl]methyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[5-(4-methylphenyl)-4-oxidanylidene-thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[4-keto-5-(p-tolyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16N2O3S/c1-13-2-6-15(7-3-13)17-11-27-19-18(17)20(24)23(12-22-19)10-14-4-8-16(9-5-14)21(25)26/h2-9,11-12H,10H2,1H3,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
BRJFYJJNEULYDU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
376.088163

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
376.42834

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=CSC3=C2C(=O)N(C=N3)CC4=CC=C(C=C4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=CSC3=C2C(=O)N(C=N3)CC4=CC=C(C=C4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
98.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.088163

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1  11  8
1  14  8
12  16  8
12  17  8
13  18  8
13  19  8
16  21  8
17  22  8
18  23  8
19  24  8
20  21  8
20  22  8
23  25  8
24  25  8
5  10  8
5  15  8
6  11  8
6  15  8
7  10  8
7  11  8
7  8  8
8  14  8

$$$$