5074
 Wcorina  10100417253D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 59 63  0     0  0  0  0  0  0999 V2000
   -1.8041    1.3504   -1.1437 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4185   -6.0057   -1.4941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -1.0573   -0.5091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -0.7635   -2.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903   -6.5261   -2.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5438   -2.0447   -2.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6149  -11.6648   -3.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871  -11.2376   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685   -9.8713   -4.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -0.2836   -1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -2.5681   -4.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168  -11.7434   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809  -12.1650   -5.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106  -11.9666    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399  -10.3788   -5.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426   -0.4029    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617  -12.2176    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975  -11.5224   -6.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999    0.8909    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -6.2836    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896   -6.7580   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8266   -8.3861   -3.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -7.9347   -2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -8.2054    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867   -8.7879    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -4.1932   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -4.0383   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148   -4.6561   -2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -4.9428   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388  -10.6437   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706  -12.1660   -2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402  -11.0424    0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221   -8.9799   -4.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.7536   -4.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7092   -3.3460   -4.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5727    1.5330    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 36  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
5074

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
877

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYBAAAAAAAAAAAAAAAAAAQAAAAA8YIEAAAAAAEABQAAAHwQAAAAADAjF2AyzAIMAAAioAiVWdACCEAFgAgAJiAEIAMgIIDKAmRCEIAAgggCIiUcUgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[2-[4-[bis(4-fluorophenyl)methylene]-1-piperidyl]ethyl]-7-methyl-thiazolo[3,2-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-[2-[4-[bis(4-fluorophenyl)methylidene]-1-piperidinyl]ethyl]-7-methyl-5-thiazolo[3,2-a]pyrimidinone

> <PUBCHEM_IUPAC_NAME>
6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[2-[4-[bis(4-fluorophenyl)methylene]piperidino]ethyl]-7-methyl-thiazolo[3,2-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JUQLTPCYUFPYKE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
477.16864

> <PUBCHEM_MOLECULAR_FORMULA>
C27H25F2N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
477.568706

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3

> <PUBCHEM_CACTVS_TPSA>
61.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.16864

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  25  8
1  34  8
16  19  8
16  20  8
17  21  8
17  23  8
18  22  8
18  24  8
21  27  8
22  28  8
23  29  8
24  30  8
27  32  8
28  33  8
29  32  8
30  33  8
31  34  8
6  20  8
6  25  8
6  31  8
7  19  8
7  25  8

$$$$