60158824 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 16 16 9 9 9 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 17 17 17 18 18 18 19 20 20 20 21 21 22 23 23 24 24 25 25 26 27 28 29 29 30 30 31 32 32 33 34 34 34 35 35 36 36 37 37 38 38 38 39 40 7 8 9 14 23 24 41 41 41 19 27 15 20 16 17 18 13 31 34 13 28 19 25 21 42 43 22 26 23 44 45 24 46 47 22 28 48 49 27 29 50 51 52 53 54 26 55 56 30 31 32 57 33 58 59 33 60 61 35 62 63 36 37 39 64 40 65 39 40 41 66 67 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 5.8584 2.3862 14.1103 13.0112 13.2203 6.7822 5.4757 4.9345 6.7822 3.5976 8.7309 8.5618 9.2309 5.4757 7.7061 4.2033 3.9839 2.6057 5.8584 6.7822 8.0888 5.2371 3.3782 2 4.4452 3.8047 7.7061 7.6483 9.1193 8.3274 7.7528 9.7598 9.3612 9.1377 10.1322 10.5389 10.72 12.1212 11.5335 11.7145 13.1158 8.3208 7.787 4.4045 4.5055 2.7899 2.0546 6.5702 6.1717 5.481 3.194 3.9292 1.5794 1.4784 4.2146 3.1903 9.3499 8.0835 7.292 10.3741 9.7367 9.1809 8.5361 10.1745 10.4678 11.7856 12.0789 -0.1708 -5.1137 4.3505 5.2404 3.2514 -2.4013 0.753 0.2118 0.2118 -3.5224 2.9143 1.3051 2.0482 -1.0947 -0.1708 -2.7267 -4.4448 -3.3957 -2.0186 1.2118 -1.0947 -2.8547 -5.2404 -4.1914 -0.9429 -1.7643 -2.0186 1.7118 -0.9429 -2.8547 2.7064 -1.7643 -2.7267 3.8278 3.9324 4.8459 3.1233 4.1414 4.9504 3.2279 4.2459 -0.0899 0.4439 -4.9002 -4.1096 -2.8036 -3.1115 1.7944 1.1042 -3.4247 -5.8325 -5.5246 -3.7359 -4.5265 -0.3673 -1.681 -0.3673 -3.4247 3.1212 -1.681 -3.22 4.4463 3.9778 5.3475 2.5569 5.5168 2.7263 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 14 14 16 16 19 21 21 25 27 28 29 30 32 35 35 36 37 38 38 13 31 13 28 19 25 22 26 22 27 29 26 30 31 32 33 33 36 37 39 40 39 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 972 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1806000000000000000000000000001600000003C60C100000016000001D400001F04084000000C0CC5DE14BCC79308040AA20334674470C20C1431B21018D81A3E7C880C6622C4F19B963828E6C019E8E80790D0230E40040002000820008008000400104000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-thiomorpholino-11-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-thiomorpholin-4-yl-11-[[1-[[4-(trifluoromethyl)phenyl]methyl]-4-triazolyl]methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-thiomorpholin-4-yl-11-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-12<I>H</I>-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-thiomorpholin-4-yl-11-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-thiomorpholin-4-yl-11-[[1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3-triazol-4-yl]methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-thiomorpholino-11-[[1-[4-(trifluoromethyl)benzyl]triazol-4-yl]methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H26F3N5O3S2/c29-28(30,31)22-7-5-20(6-8-22)16-35-18-23(32-33-35)19-36-17-21-3-1-2-4-25(21)39-26-15-24(34-11-13-40-14-12-34)9-10-27(26)41(36,37)38/h1-10,15,18H,11-14,16-17,19H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PJYQVMCBQYTJAI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 601.14291654 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H26F3N5O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 601.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CSCCN1C2=CC3=C(C=C2)S(=O)(=O)N(CC4=CC=CC=C4O3)CC5=CN(N=N5)CC6=CC=C(C=C6)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CSCCN1C2=CC3=C(C=C2)S(=O)(=O)N(CC4=CC=CC=C4O3)CC5=CN(N=N5)CC6=CC=C(C=C6)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 601.14291654 41 0 0 0 0 0 0 0 1 -1