69033755 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 17 16 8 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 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 2 2 3 3 4 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 22 23 23 24 24 24 25 25 25 26 27 28 29 29 30 30 31 32 33 33 34 35 35 35 37 38 38 39 40 41 41 42 42 43 40 43 21 36 26 28 36 72 36 14 39 18 19 20 15 26 54 21 23 28 13 31 35 27 37 16 17 44 18 45 46 19 47 48 49 50 51 52 24 25 53 22 55 23 56 57 58 59 60 61 62 63 64 65 27 29 30 31 32 32 33 34 66 34 67 68 37 69 70 38 39 71 40 41 42 73 43 74 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 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 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 21 3 22 11 55 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 16.3945 14.674 4.12 9.6391 6.452 2.62 2.62 12.6881 12.2174 11.2854 5.5859 9.9962 10.5799 11.6937 11.5961 10.9282 12.5746 11.2389 12.8852 12.5281 4.62 4.3612 5.3271 13.5066 11.8602 10.3069 9.9962 6.452 9.05 7.318 9.05 8.184 7.318 8.184 10.3069 3.12 11.2854 12.0274 12.8943 13.8071 14.0133 15.0077 15.416 12.0101 10.3813 10.5457 12.5951 13.1884 11.2183 10.6251 13.4322 13.2678 12.7207 11.6995 4.0053 3.7623 4.2007 5.1666 5.926 13.6344 14.1132 13.3787 12.3217 11.4462 11.3988 8.184 6.781 8.184 9.6931 10.2863 11.9615 2 13.5977 15.3168 -3.2323 -3.6965 -0.1919 0.6828 0.1832 0.6741 -1.058 -4.5848 2.9963 0.1447 -1.3168 -2.6215 -1.8168 -4.6911 1.0952 1.8395 1.3014 2.79 2.252 3.9468 -1.058 -2.0239 -2.2827 4.153 4.6911 -0.0615 -1.012 -0.8168 -1.3168 -1.3168 -2.3168 -0.8168 -2.3168 -2.8168 -3.572 -0.1919 -3.7782 -3.1078 -3.6063 -3.198 -2.2195 -2.1133 -3.0261 0.6338 2.1315 1.3516 0.6818 1.2141 3.4097 2.8774 1.9599 2.7399 4.5361 -0.3168 -1.1389 -1.8634 -2.6228 -2.8816 -2.4432 3.5463 4.2809 4.7597 5.1052 5.1526 4.277 -0.1968 -2.6268 -3.4368 -3.6594 -4.1917 -2.4913 0.6741 -1.7595 -1.5758 8 8 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 12 12 13 14 21 27 29 29 30 30 31 33 37 38 40 41 42 40 43 14 39 13 31 27 37 3 29 31 32 32 33 34 34 38 39 41 42 43 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800440000000000000000000000580162C480003C400000000000005801FE00001E061C0800000C2EE1DE2632CDF3D80608AF03A5725E0093048027AF1078D8B9BE6EDA1866BAE1D7D394B58866DE19ECC9C7BC89C09E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-1-[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3-[(1-isopropyl-4-piperidyl)carbamoyl]indazole-5-carbonyl]azetidin-2-yl] hydrogen carbonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbonic acid [(2S)-1-[[1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-3-[oxo-[(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indazolyl]-oxomethyl]-2-azetidinyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>S</I>)-1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carbonyl]azetidin-2-yl] hydrogen carbonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carbonyl]azetidin-2-yl] hydrogen carbonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-1-[1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazol-5-yl]carbonylazetidin-2-yl] hydrogen carbonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbonic acid [(2S)-1-[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3-[(1-isopropyl-4-piperidyl)carbamoyl]indazole-5-carbonyl]azetidin-2-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H31ClN6O6S/c1-16(2)34-10-7-18(8-11-34)31-27(37)26-20-13-17(28(38)35-12-9-25(35)41-29(39)40)3-4-21(20)36(32-26)15-19-14-22(42-33-19)23-5-6-24(30)43-23/h3-6,13-14,16,18,25H,7-12,15H2,1-2H3,(H,31,37)(H,39,40)/t25-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RSCBGTBGBAJHLZ-VWLOTQADSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 626.1714316 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H31ClN6O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1CCC(CC1)NC(=O)C2=NN(C3=C2C=C(C=C3)C(=O)N4CCC4OC(=O)O)CC5=NOC(=C5)C6=CC=C(S6)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1CCC(CC1)NC(=O)C2=NN(C3=C2C=C(C=C3)C(=O)N4CC[C@@H]4OC(=O)O)CC5=NOC(=C5)C6=CC=C(S6)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 171 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 626.1714316 43 1 1 0 0 0 0 0 1 -1