21003432
  -OEChem-05032418262D

 51 54  0     0  0  0  0  0  0999 V2000
    4.6660   -4.5121    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.9879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6301    4.3540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301    2.6219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    3.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981    3.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2641   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981   -4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8010   -2.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3079    2.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    4.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    4.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
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  5 30  1  0  0  0  0
  6 25  1  0  0  0  0
  6 31  1  0  0  0  0
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  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
21003432

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIAAAAADA7BnzYz9vcIFACgAyZiZACCiCkhJ6AJmCA+7piNbqLF+9uUNCpuwBvK6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(3-chlorophenyl)-1-piperazinyl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_NAME>
4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(3-chlorophenyl)piperazino]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20ClF3N4O2/c1-30-17-11-15-16(12-18(17)31-2)26-20(21(23,24)25)27-19(15)29-8-6-28(7-9-29)14-5-3-4-13(22)10-14/h3-5,10-12H,6-9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VFYGQJQWTOBMMY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
452.1226881

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20ClF3N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
452.9

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

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

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.1226881

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  18  8
10  22  8
15  17  8
16  19  8
16  20  8
17  18  8
17  21  8
18  23  8
19  26  8
20  27  8
21  24  8
23  25  8
24  25  8
26  28  8
27  28  8
9  15  8
9  22  8

$$$$