70222743
  -OEChem-05102413502D

 48 52  0     1  0  0  0  0  0999 V2000
    6.3724    4.7404    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.0321    2.1678    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    0.8018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    2.5338    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -5.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   -4.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319   -5.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083    4.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    5.7404    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2403    4.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -1.4071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    0.1678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736   -3.9448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6270   -3.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    0.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -0.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417   -2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957   -2.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763   -3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425   -4.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417   -4.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9612   -2.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    2.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4062    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    2.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617    0.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576   -2.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541   -3.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6705   -3.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -3.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069   -4.6081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770   -2.2837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898   -1.7392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453   -2.4265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6892   -3.9720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    3.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395    1.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9524    3.0242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
 14  6  1  6  0  0  0
  6 45  1  0  0  0  0
  7 22  2  0  0  0  0
  8 26  2  0  0  0  0
  9 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 20  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 21 37  1  0  0  0  0
 23 29  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 24 30  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 27 28  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 31 33  2  0  0  0  0
 31 46  1  0  0  0  0
 32 34  2  0  0  0  0
 32 47  1  0  0  0  0
 33 34  1  0  0  0  0
 34 48  1  0  0  0  0
M  CHG  1  10  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70222743

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OYBAAAAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHwAACAAADEzhnhYyzvMIFgCoAyXyXCKCgCAhIiAImCF+bNgJZvbA8ZOWcAhm5hHL+QewwPAOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] sulfite

> <PUBCHEM_IUPAC_CAS_NAME>
[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] sulfite

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(19<I>S</I>)-19-ethyl-19-hydroxy-14,18-dioxo-10-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] sulfite

> <PUBCHEM_IUPAC_NAME>
[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] sulfite

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(19S)-19-ethyl-19-oxidanyl-14,18-bis(oxidanylidene)-10-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] sulfite

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(19S)-19-ethyl-19-hydroxy-14,18-diketo-10-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] sulfite

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H15F3N2O7S/c1-2-20(29)13-6-15-17-11(7-26(15)18(27)12(13)8-32-19(20)28)16(21(22,23)24)10-5-9(33-34(30)31)3-4-14(10)25-17/h3-6,29H,2,7-8H2,1H3,(H,30,31)/p-1/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RQPCCNHLVTTXPM-FQEVSTJZSA-M

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
495.04738145

> <PUBCHEM_MOLECULAR_FORMULA>
C21H14F3N2O7S-

> <PUBCHEM_MOLECULAR_WEIGHT>
495.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)OS(=O)[O-])N=C4C3=C2)C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)OS(=O)[O-])N=C4C3=C2)C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
495.04738145

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12  16  8
12  22  8
13  20  8
13  28  8
15  19  8
15  21  8
16  21  8
18  20  8
18  24  8
19  22  8
24  27  8
27  28  8
27  31  8
28  32  8
31  33  8
32  34  8
33  34  8
14  6  6

$$$$