44202702 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 68 69 70 71 72 73 74 75 16 16 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 22 23 23 24 24 24 25 25 25 26 26 27 27 28 29 30 31 31 32 32 33 35 35 36 36 37 37 38 38 39 39 41 41 41 6 7 11 29 29 33 15 21 20 23 63 34 40 41 16 18 20 17 25 28 34 65 34 35 68 15 16 19 42 17 43 44 45 46 47 23 24 48 49 50 51 22 22 27 26 52 53 54 55 56 57 58 59 28 60 30 61 30 31 62 32 64 33 66 67 36 37 38 69 39 70 40 71 40 72 73 74 75 2 2 1 1 1 1 1 1 2 1 1 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 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 14 15 16 19 42 1 1 15 3 14 17 43 1 1 18 10 24 23 48 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 4.1488 3.5981 6.1462 9.0838 11.2594 3.4417 4.8559 5.2012 3.0969 8.7594 4.8559 6.9176 6.2609 7.4528 6.5289 8.3767 5.8218 9.7594 7.4528 8.3767 6.5289 7.4528 10.2594 10.2594 4.5971 7.6047 5.6929 6.7832 3.4417 5.8209 2.454 2 2.7071 6.1266 5.4699 5.6042 4.5446 4.8132 3.7535 3.8879 3.2312 7.9683 5.9208 8.9914 8.4576 6.3297 5.5598 9.4494 8.0728 7.4528 6.8328 10.367 9.6768 9.7224 10.5694 10.7963 3.9982 4.4366 5.196 8.1802 5.1228 5.3275 11.5694 2.1725 7.4913 1.3876 2.6101 6.8346 6.178 4.4612 4.8965 3.1798 2.6169 3.3145 3.8456 4.4699 6.1647 2.3907 0.7597 3.2567 3.7628 5.1771 -1.8105 -5.6278 2.3907 3.7628 -1.5778 -3.1805 3.6972 3.3146 3.3146 4.0217 2.3907 4.6972 1.4668 1.4668 1.0841 3.2567 1.5246 2.7969 0.0536 0.8455 -0.5869 5.1771 -0.1882 5.0206 5.9116 6.6187 -2.1896 -3.7924 -4.7833 -3.4132 -5.3951 -4.025 -5.016 -6.6187 4.0417 3.1936 3.3955 3.9292 4.3773 4.5836 1.8537 4.6972 5.3172 4.6972 3.8673 3.4688 1.2146 0.9877 1.8346 2.9574 2.198 2.6364 -0.177 1.0894 -0.5638 3.7936 4.4682 -1.8128 6.0086 7.2311 -3.4156 -5.0183 -2.7988 -6.0095 -3.79 -6.702 -7.2331 -6.5354 8 8 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 14 15 18 21 21 22 26 27 28 29 31 32 35 35 36 37 38 39 29 33 19 17 24 22 27 26 28 30 30 31 32 33 36 37 38 39 40 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 988 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB80060000000000000000000000000012000000030600000000016000001D000001E04104800000D3CE5D806B3C783C0060A8C0225525070C30990252A104888190E6CC88E3636E4B59B877968EEF613F8E9A7BCC8208E00400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3R)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-3-methyl-2-[[methyl(2-thienylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2<I>S</I>,3<I>R</I>)-5-[(2<I>S</I>)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-methoxyphenyl)-3-[(2S,3R)-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxidanylidene-5-[(2S)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3R)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-2-[[methyl(2-thienylsulfonyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H34N4O7S2/c1-18-15-32(19(2)17-33)27(34)23-14-21(30-28(35)29-20-7-10-22(38-4)11-8-20)9-12-24(23)39-25(18)16-31(3)41(36,37)26-6-5-13-40-26/h5-14,18-19,25,33H,15-17H2,1-4H3,(H2,29,30,35)/t18-,19+,25-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MEYAITLLUVMHFV-HHJKRLRDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 602.18689178 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H34N4O7S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 602.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)OC1CN(C)S(=O)(=O)C4=CC=CS4)C(C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CS4)[C@@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 174 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 602.18689178 41 3 3 0 0 0 0 0 1 -1