11826385
  -OEChem-05122421102D

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    8.8692   -5.2821    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    2.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0206   -3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
11826385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgYQAAAADA7BniY39vfIFACkAyZjZACCiCkxJ6kJ2CA+7piNbqLF+9uUNCpu0BvK6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chlorophenyl)-4-(6,7-dimethoxy-4-quinazolinyl)-1-piperazinecarbothioamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide

> <PUBCHEM_IUPAC_NAME>
N-(3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22ClN5O2S/c1-28-18-11-16-17(12-19(18)29-2)23-13-24-20(16)26-6-8-27(9-7-26)21(30)25-15-5-3-4-14(22)10-15/h3-5,10-13H,6-9H2,1-2H3,(H,25,30)

> <PUBCHEM_IUPAC_INCHIKEY>
WRVCEMQBWLVDCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
443.1182738

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22ClN5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
444.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=S)NC4=CC(=CC=C4)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=S)NC4=CC(=CC=C4)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.1182738

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
14  16  8
16  17  8
16  18  8
17  19  8
18  20  8
19  22  8
20  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  29  8
27  29  8
7  14  8
7  21  8
9  17  8
9  21  8

$$$$