54676162
  -OEChem-04192418152D

 37 40  0     0  0  0  0  0  0999 V2000
    3.2863   -0.2323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874   -0.5652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214    0.8008    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1214   -0.9312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -2.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764   -3.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    1.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -1.8658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    1.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9513    2.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3977    3.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197    3.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    2.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    1.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214   -0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863   -2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564   -2.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.1867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844    1.7560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892    2.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3720    3.1931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9747    3.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056    4.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    4.2139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    3.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713    2.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168   -1.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -3.4872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 37  1  0  0  0  0
  6 23  2  0  0  0  0
  7 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676162

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYBAAAAAAAAAAAAAAAAAASAAAAAsQAAABgAAAFgB+AAAHwQQCAAADAyB3hAAwdLIEgisAyVyVACD0KBhKDgAmDQwTNgIJmLg0NGEdAxm1AHo2QeQ0PIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one

> <PUBCHEM_IUPAC_CAS_NAME>
16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.0<SUP>3,9</SUP>.0<SUP>12,17</SUP>]octadeca-1,3(9),10,12(17),15-pentaen-14-one

> <PUBCHEM_IUPAC_NAME>
16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
16-oxidanyl-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13F3N2O2S/c17-16(18,19)12-7-4-2-1-3-5-8(7)20-15-11(12)13-14(24-15)9(22)6-10(23)21-13/h6H,1-5H2,(H2,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
ZNURTZHVVDOQTA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
354.06498332

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13F3N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
354.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(CC1)N=C3C(=C2C(F)(F)F)C4=C(S3)C(=CC(=O)N4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(CC1)N=C3C(=C2C(F)(F)F)C4=C(S3)C(=CC(=O)N4)O

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.06498332

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  18  8
1  21  8
16  17  8
17  18  8
17  19  8
19  21  8
21  22  8
22  24  8
23  24  8
7  15  8
7  18  8
8  19  8
8  23  8
9  15  8
9  16  8

$$$$