69037505 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 21 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 22 23 28 13 31 35 27 37 16 17 44 18 45 46 19 47 48 49 50 51 52 24 25 53 22 23 55 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 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 17.1683 15.4479 4.269 10.4129 7.2258 2.5369 3.403 13.4619 12.9912 12.0592 6.3598 10.7701 11.3537 12.4676 12.3699 13.3484 11.7021 13.6591 12.0127 13.3019 5.135 5.3938 6.1009 14.2804 12.6341 11.0807 10.7701 7.2258 9.8239 8.0918 9.8239 8.9578 8.0918 8.9578 11.0807 3.403 12.0592 12.8012 13.6681 14.581 14.7872 15.7815 16.1898 11.7632 13.369 13.9622 11.1551 11.3195 14.206 14.0416 11.9922 11.3989 13.4945 12.4733 5.2159 5.5543 4.795 5.9405 6.6998 14.4083 14.8871 14.1525 13.0955 12.22 12.1726 8.9578 7.5549 8.9578 10.4669 11.0602 12.7354 2 14.3715 16.0906 -3.2323 -3.6965 -2.5239 0.6828 0.1832 -2.5239 -1.0239 -4.5848 2.9963 0.1447 -1.3168 -2.6215 -1.8168 -4.6911 1.0952 1.3014 1.8395 2.252 2.79 3.9468 -2.0239 -1.058 -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 -2.0239 -3.7782 -3.1078 -3.6063 -3.198 -2.2195 -2.1133 -3.0261 0.9674 0.6818 1.2141 2.1315 1.3516 1.9599 2.7399 3.4097 2.8774 4.5361 -0.3168 -2.6386 -0.4591 -0.8975 -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 -2.2139 -1.7595 -1.5758 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 12 12 13 14 27 29 29 30 30 31 33 37 38 40 41 42 40 43 14 39 13 31 27 37 29 31 32 32 33 34 34 38 39 41 42 43 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1030 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 00000371E07BB800440000000000000000000000580162C480003C400000000000005801FE00001E061C0800000C3EE1DE2632CDF3D80608AF03A5725E0093048027AF1078D8B9BE6EDA1A66BAE1D7D395B58866DE19FCC9C7BC89C09E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3-[(1-isopropyl-4-piperidyl)carbamoyl]indazole-5-carbonyl]azetidin-3-yl] hydrogen carbonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbonic acid [1-[[1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-3-[oxo-[(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indazolyl]-oxomethyl]-3-azetidinyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [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-3-yl] hydrogen carbonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [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-3-yl] hydrogen carbonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [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-3-yl] hydrogen carbonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbonic acid [1-[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3-[(1-isopropyl-4-piperidyl)carbamoyl]indazole-5-carbonyl]azetidin-3-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H31ClN6O6S/c1-16(2)34-9-7-18(8-10-34)31-27(37)26-21-11-17(28(38)35-14-20(15-35)41-29(39)40)3-4-22(21)36(32-26)13-19-12-23(42-33-19)24-5-6-25(30)43-24/h3-6,11-12,16,18,20H,7-10,13-15H2,1-2H3,(H,31,37)(H,39,40) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CFJAMYVHKNZIBF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 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)N4CC(C4)OC(=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(C4)OC(=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 0 0 0 0 0 0 0 1 -1