53465278 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 35 16 8 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 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 11 12 12 12 13 13 14 15 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 24 25 25 26 26 27 28 28 28 29 29 29 30 30 30 31 31 32 32 33 33 34 37 38 38 39 39 40 40 41 43 44 45 45 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 53 53 53 36 35 48 37 49 41 50 42 51 46 53 43 44 52 92 52 23 35 36 28 44 70 14 35 36 16 17 18 54 17 55 56 57 58 19 20 21 24 22 59 23 25 23 60 26 61 27 62 27 63 64 29 31 65 30 66 67 32 68 69 34 39 33 38 34 37 40 41 42 71 43 72 45 73 42 46 47 46 74 75 76 77 52 78 79 80 81 82 83 84 85 86 87 88 89 90 91 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 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 28 12 29 31 65 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 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 7.0312 3.5111 3.9713 5.6547 7.5002 0.8872 1.2956 5.5977 1.0737 1.609 5.2711 4.0371 4.7711 5.7711 5.2711 5.7711 4.7711 5.2711 6.1372 4.4051 6.1372 4.4051 5.2711 7.0311 7.0311 7.9372 7.9372 4.471 5.471 6.0945 3.8475 5.872 4.971 4.0701 4.4621 6.0802 4.8772 6.7416 2.961 3.4534 5.7333 6.6718 2.0791 4.6005 2.4726 1.8621 4.1666 2.7679 3.885 6.4788 8.3994 1.8169 0.5925 5.87 6.3538 5.8788 4.6635 4.1885 3.8682 3.8682 7.024 7.024 8.4729 8.4729 3.8549 6.0296 5.3331 6.6531 6.4811 3.4189 7.297 2.9577 3.7194 2.2021 4.7252 3.8976 3.608 2.4769 3.2565 3.2673 3.8315 4.5027 6.1275 6.9897 6.83 8.6706 8.957 8.1283 0 0.4097 1.1849 0.4841 1.2601 1.2601 11.2701 10.1032 10.992 12.9512 14.7516 16.5741 0.2308 1.8781 1.5388 15.8226 0 0 5.5388 6.4049 6.4049 4.5388 4.0388 4.0388 3.0388 3.0388 2.5388 4.5735 2.5042 4.0597 3.018 14.9216 14.9216 14.1398 14.1398 13.1648 12.7309 13.1648 0.9511 0.9511 11.6935 12.5914 14.5593 12.4021 11.1002 11.5521 14.1302 16.6488 12.4061 13.1737 17.5498 0.5909 10.2738 9.5368 11.4293 0.9 11.9956 5.3784 6.1928 7.0154 7.0154 6.1928 4.3488 2.7288 5.1935 1.8842 4.3717 2.706 14.991 15.1906 15.526 13.8707 14.6245 15.8689 12.8668 15.1793 11.8421 11.8482 17.8188 18.1084 17.2808 0.0435 0.2092 10.3273 9.6562 10.2204 9.0258 9.1855 10.0477 10.8718 11.7005 11.9869 12.1784 11.4032 11.8129 0.4224 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 13 13 14 18 18 19 19 20 21 21 22 24 25 26 28 31 31 32 32 33 34 37 38 39 40 41 43 45 35 36 14 35 36 19 20 21 24 22 23 25 23 26 27 27 12 34 39 33 38 37 40 41 42 43 45 42 46 46 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1220 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC004010000000000000000018000001600000003060C0000608000000C1D400001E04580800001D2CC5D806B3DEC7CC1608AA02A5D27C0292582B6122900D88804EECC88D2F22C4B99F84302A65D617CAE9A790F0FF0EA8000348001A40005000069000348000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[5-bromo-4-(4-cyclopropyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-1,2,4-triazol-3-yl]thio]acetic acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;<I>N</I>-[(7<I>S</I>)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5<I>H</I>-benzo[a]heptalen-7-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[5-bromanyl-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[5-bromo-4-(4-cyclopropyl-1-naphthyl)-1,2,4-triazol-3-yl]thio]acetic acid;N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25NO6.C17H14BrN3O2S/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16;18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h7,9-11,16H,6,8H2,1-5H3,(H,23,24);1-4,7-8,10H,5-6,9H2,(H,22,23)/t16-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JZGZGGBOANXSQN-NTISSMGPSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 802.16720 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H39BrN4O8S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 803.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC.C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4Br)SCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC.C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4Br)SCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 176 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 802.16720 53 1 1 0 0 0 0 0 2 -1