54654967 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 17 16 8 8 8 8 8 8 8 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 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 1 2 2 2 2 3 3 4 4 5 6 7 7 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 21 21 21 22 22 23 25 25 26 26 27 28 29 29 29 30 30 31 31 32 32 33 33 34 34 34 35 35 36 36 37 8 9 12 31 14 17 18 23 20 24 30 34 13 20 21 24 29 54 27 58 14 15 38 18 39 16 40 41 17 42 43 19 44 45 46 24 47 48 22 49 50 51 23 25 26 27 52 28 53 28 55 30 56 57 59 60 32 33 35 61 36 62 63 64 65 37 66 37 67 1 2 2 1 1 1 1 1 1 2 2 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 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 13 10 14 15 38 1 1 14 3 18 13 39 2 1 17 3 16 19 44 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 19.2783 15.8065 8.9663 11.5673 11.95 6.3243 2.8641 16.3031 15.3098 10.5673 5.4641 14.9385 9.8602 9.8602 8.9663 8.0602 8.0602 10.5673 7.1961 11.5673 10.1846 12.2744 12.2744 6.3282 13.1684 13.1684 14.0744 14.0744 4.5961 3.732 16.6744 17.5385 16.6783 2 18.4065 17.5462 18.4103 9.7558 9.7558 9.3709 8.5726 7.8512 7.4494 8.0638 10.0304 10.7278 6.7994 7.5965 10.7574 9.9474 9.6118 13.1612 13.1612 5.4665 14.6102 4.9928 4.1958 14.9361 3.3353 4.1324 17.5361 16.1425 1.6879 1.4643 2.3121 18.9422 17.5486 -1.6992 0.2874 -1.2747 -1.4472 1.8909 0.2324 -0.7809 1.1554 -0.5805 0.967 -1.2709 0.7841 0.2599 -0.7401 0.7946 0.2807 -0.7609 -1.4472 -1.2642 0.967 1.8909 0.2599 -0.7401 -0.7676 0.7946 -1.2747 0.2807 -0.7609 -0.7742 -1.2776 -0.2092 0.2941 -1.2092 -1.2843 -0.2026 -1.7059 -1.2026 1.1035 -1.5836 1.2644 1.2736 0.8644 0.1746 -1.3809 -1.7572 -2.0461 -1.7407 -1.7376 2.1282 2.4637 1.6536 1.4145 -1.8947 -1.8909 -1.073 -0.2978 -0.3008 1.4041 -1.7541 -1.751 0.9141 -1.5213 -0.7485 -1.5963 -1.82 0.1095 -2.3259 6 5 6 8 8 8 8 8 8 8 8 8 8 8 8 13 14 17 22 22 23 25 26 27 31 31 32 33 35 36 38 39 19 23 25 26 27 28 28 32 33 35 36 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 893 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800440000000000000000000000000000000000346080000000160000014000001E06104000000C3EE1D82632C783C00402880225525070C208102427000888990E6EC80F263685B79B873968E6F6119AE987BCC8A08E00420040000800000084008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2S,4aR,12aR)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2S,4aR,12aR)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2<I>S</I>,4<I>a</I><I>R</I>,12<I>a</I><I>R</I>)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4<I>a</I>,12,12<I>a</I>-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-<I>N</I>-(2-methoxyethyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2S,4aR,12aR)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2S,4aR,12aR)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxidanylidene-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2S,4aR,12aR)-8-[(4-chlorophenyl)sulfonylamino]-6-keto-5-methyl-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H30ClN3O7S/c1-29-21-9-6-18(14-24(30)27-11-12-34-2)36-23(21)15-35-22-10-5-17(13-20(22)25(29)31)28-37(32,33)19-7-3-16(26)4-8-19/h3-5,7-8,10,13,18,21,23,28H,6,9,11-12,14-15H2,1-2H3,(H,27,30)/t18-,21+,23-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LXVVTJIZWLYICJ-ZEYPLWLESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 551.1492992 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H30ClN3O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2CCC(OC2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)Cl)CC(=O)NCCOC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)Cl)CC(=O)NCCOC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 132 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 551.1492992 37 3 3 0 0 0 0 0 1 -1