70222743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 9 9 9 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 -1 1 1 1 2 3 4 5 5 6 6 7 8 9 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 21 23 23 23 24 24 25 25 27 27 28 29 29 29 31 31 32 32 33 34 9 10 11 30 30 30 25 26 14 45 22 26 33 16 17 22 20 28 15 23 26 19 21 20 21 18 35 36 20 24 22 25 37 29 38 39 27 30 40 41 28 31 32 42 43 44 33 46 34 47 34 48 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 14 6 23 15 26 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 6.3724 2.0321 2.3981 3.3981 3.769 6.1915 2 5.4319 5.5083 6.3685 7.2403 3.4322 5.4962 5.2736 4.627 4.421 3.0271 3.7642 3.5972 4.6302 5.0417 2.9957 6.0763 3.7642 3.1425 4.8417 4.6302 5.4962 5.9612 2.8981 4.6141 6.4062 5.5122 6.4142 2.6617 2.4906 5.6576 6.3541 6.6705 2.6333 2.7069 6.577 5.8898 5.3453 6.6892 4.0736 6.9395 6.9524 4.7404 2.1678 0.8018 2.5338 -5.045 -4.3418 -2.4382 -5.7404 4.2371 5.7404 4.2437 -1.4071 0.1678 -3.9448 -3.0816 -1.304 -0.4993 0.1678 -3.1889 -0.3322 -2.1328 -2.346 -3.3484 1.1678 -4.167 -4.9331 1.6678 1.1678 -2.3551 1.6678 2.7093 1.6747 3.2371 2.7163 0.0016 -0.81 -2.0614 -3.9027 -3.1712 -3.8132 -4.6081 -2.2837 -1.7392 -2.4265 -3.972 3.0131 1.3585 3.0242 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 14 15 15 16 18 18 19 24 27 27 28 31 32 33 16 22 20 28 6 19 21 21 20 24 22 27 28 31 32 33 34 34 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B39804000000000000000000000000001600000003C4081000000000058B1F000001F00000800000C4CE19E1632CEF3081600A80325F25C228280202122200898217E6CD80966F6C0F19396700866E611CBF907B0C0F00E80400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(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 IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(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 IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(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 IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(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 IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(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 IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(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 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 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 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RQPCCNHLVTTXPM-FQEVSTJZSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.04738145 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H14F3N2O7S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 148 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.04738145 34 1 1 0 0 0 0 0 1 -1