52914809
  -OEChem-04252409442D

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    8.0731    5.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
52914809

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
778

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAACx1AAAHgQQAAAADAjF2gS/0ZPIEAisAjV3dACC8Kl1CjlJyA0YZMiIIDrA3ZGEIYhohyLIyecYiACOQAAAAAACAACAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[2,4-dioxo-1-(p-tolylmethyl)quinazolin-3-yl]methyl]-N-thiazol-2-yl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[1-[(4-methylphenyl)methyl]-2,4-dioxo-3-quinazolinyl]methyl]-N-(2-thiazolyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-<I>N</I>-(1,3-thiazol-2-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(1,3-thiazol-2-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[1-[(4-methylphenyl)methyl]-2,4-bis(oxidanylidene)quinazolin-3-yl]methyl]-N-(1,3-thiazol-2-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[2,4-diketo-1-(4-methylbenzyl)quinazolin-3-yl]methyl]-N-thiazol-2-yl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H22N4O3S/c1-18-6-8-19(9-7-18)16-30-23-5-3-2-4-22(23)25(33)31(27(30)34)17-20-10-12-21(13-11-20)24(32)29-26-28-14-15-35-26/h2-15H,16-17H2,1H3,(H,28,29,32)

> <PUBCHEM_IUPAC_INCHIKEY>
AIMOBLKFMXTZRO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
482.14126175

> <PUBCHEM_MOLECULAR_FORMULA>
C27H22N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
482.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NC5=NC=CS5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NC5=NC=CS5

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.14126175

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  33  8
1  34  8
11  14  8
11  18  8
15  21  8
15  22  8
16  23  8
16  24  8
17  19  8
18  20  8
19  20  8
21  26  8
22  27  8
23  28  8
24  29  8
25  26  8
25  27  8
28  30  8
29  30  8
34  35  8
5  12  8
5  9  8
6  12  8
6  14  8
8  33  8
8  35  8
9  11  8
9  17  8

$$$$