11786977 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 17 16 16 8 8 8 8 8 7 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 1 1 1 1 2 2 2 2 3 3 4 5 5 6 9 9 9 10 10 10 11 11 11 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 24 25 25 26 27 27 28 28 28 29 29 30 30 31 32 34 34 34 35 35 36 36 37 38 38 38 39 40 40 41 41 42 7 8 36 38 39 42 23 14 37 33 18 19 20 15 23 53 12 26 28 24 33 34 65 32 16 17 43 18 44 45 19 46 47 48 49 50 51 21 22 52 54 55 56 57 58 59 24 25 26 27 29 30 60 32 61 62 31 63 31 33 64 35 36 66 67 37 68 69 70 39 71 72 73 40 41 74 42 75 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 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 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 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 14.0036 2.866 13.0304 9.5172 12.7725 6.3301 2.366 3.366 12.0956 11.1636 9.8744 10.458 5.4641 11.9056 11.4743 10.8064 12.4528 11.1171 12.7634 12.4062 13.3847 11.7384 10.1851 9.8744 8.9282 8.9282 8.0622 10.1851 8.0622 7.1962 7.1962 11.1636 6.3301 4.5981 11.5719 3.732 12.5662 2 13.2367 14.231 14.6393 13.8973 10.8676 10.2595 10.4239 12.4733 13.0666 11.0965 10.5033 13.3103 13.146 12.5989 11.5777 13.5126 13.9914 13.2569 12.1999 11.3243 11.2769 8.0622 9.5713 10.1645 8.0622 6.6592 5.4641 4.9966 4.1996 11.2628 3.3335 4.1306 2.31 1.4631 1.69 14.5401 15.246 -6.2446 0.7368 -4.7518 2.2363 -2.0528 1.7368 -0.1293 1.6028 4.5498 1.6982 -1.068 -0.2632 0.2368 -1.5543 2.6488 3.3931 2.855 4.3436 3.8055 5.5003 5.7065 6.2446 1.492 0.5415 0.2368 -0.7632 0.7368 -2.0185 -1.2632 0.2368 -0.7632 -2.2247 0.7368 0.7368 -3.1375 0.2368 -3.0313 1.2368 -3.7733 -3.667 -4.5799 -5.2503 2.5209 3.6851 2.9052 2.2353 2.7676 4.9632 4.4309 3.5135 4.2934 6.0896 1.2368 5.0999 5.8344 6.3132 6.6587 6.7061 5.8306 1.3568 -2.1058 -2.6381 -1.8832 -1.0732 -0.3832 1.2117 1.2117 -3.675 -0.2382 -0.2382 1.7737 1.5468 0.6998 -3.1296 -4.7077 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 11 11 12 14 24 25 25 26 27 29 30 32 35 39 40 41 39 42 14 37 12 26 24 32 25 26 27 29 30 31 31 35 37 40 41 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1060 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB800640000000000000000000000000162C480003C400000000000005801FE00001E061C0000000C2EC5DE24B2C5F3D8000AAF03A5725670D3048027AF1078D8B9BE6EDA0866BAE1D7D394B58866DE19E8C9C7BC89C09E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N3-(1-isopropyl-4-piperidyl)-N5-(2-methylsulfonylethyl)indazole-3,5-dicarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-N5-(2-methylsulfonylethyl)-N3-(1-propan-2-yl-4-piperidinyl)indazole-3,5-dicarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-<I>N</I>-(2-methylsulfonylethyl)-3-<I>N</I>-(1-propan-2-ylpiperidin-4-yl)indazole-3,5-dicarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-N-(2-methylsulfonylethyl)-3-N-(1-propan-2-ylpiperidin-4-yl)indazole-3,5-dicarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N5-(2-methylsulfonylethyl)-N3-(1-propan-2-ylpiperidin-4-yl)indazole-3,5-dicarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-(1-isopropyl-4-piperidyl)-N'-(2-mesylethyl)indazole-3,5-dicarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H33ClN6O5S2/c1-17(2)34-11-8-19(9-12-34)31-28(37)26-21-14-18(27(36)30-10-13-42(3,38)39)4-5-22(21)35(32-26)16-20-15-23(40-33-20)24-6-7-25(29)41-24/h4-7,14-15,17,19H,8-13,16H2,1-3H3,(H,30,36)(H,31,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NVRZUIIHZKQLAD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 632.1642382 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H33ClN6O5S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 633.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N1CCC(CC1)NC(=O)C2=NN(C3=C2C=C(C=C3)C(=O)NCCS(=O)(=O)C)CC4=NOC(=C4)C5=CC=C(S5)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N1CCC(CC1)NC(=O)C2=NN(C3=C2C=C(C=C3)C(=O)NCCS(=O)(=O)C)CC4=NOC(=C4)C5=CC=C(S5)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 176 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 632.1642382 42 0 0 0 0 0 0 0 1 -1