990970
  -OEChem-05102420492D

 42 45  0     0  0  0  0  0  0999 V2000
    5.5321   -3.6350    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8649    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.6350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3686    2.3595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1777    0.9582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    1.7014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255    3.0286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7535    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -0.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.7897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.2550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -3.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3199    3.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0057    4.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1871    3.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544    3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    2.8370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  2  0  0  0  0
  8 26  2  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 23 25  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  2  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
990970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oABEAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAACB0AAAHgYYAAAADAqF2yCz0IcKEAiqAidydACS0AtlB7AdqAEQZsiIKDrB35HEIYhgjALIyccYiACOAAAAAAACABAAAAAAAAQAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)thio]methyl]-3-(2-chlorophenyl)-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-azanyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)thio]methyl]-3-(2-chlorophenyl)quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15ClN6OS/c1-11-22-23-18(25(11)20)27-10-16-21-14-8-4-2-6-12(14)17(26)24(16)15-9-5-3-7-13(15)19/h2-9H,10,20H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BQCMUZBRGIQEAZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
398.0716580

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15ClN6OS

> <PUBCHEM_MOLECULAR_WEIGHT>
398.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN=C(N1N)SCC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN=C(N1N)SCC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4Cl

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.0716580

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
11  16  8
13  17  8
14  18  8
14  19  8
16  20  8
17  21  8
18  23  8
19  24  8
20  21  8
23  25  8
24  25  8
4  10  8
4  12  8
5  10  8
5  13  8
6  22  8
6  26  8
7  22  8
7  8  8
8  26  8

$$$$