68561774 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 17 16 8 8 8 8 8 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 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 25 26 26 27 27 28 28 29 30 31 32 32 33 34 34 34 35 36 36 37 38 39 39 40 40 41 38 41 24 29 19 65 24 25 12 37 16 17 18 13 24 52 22 23 25 27 29 34 35 14 15 42 16 43 44 17 45 46 47 48 49 50 20 21 51 22 23 53 54 55 56 57 58 59 60 61 62 63 26 30 32 28 33 30 31 31 64 66 33 67 68 35 69 70 36 37 71 38 39 40 72 41 73 1 1 1 1 1 1 1 2 2 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 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 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 14.548 13.0551 10.6216 2.5369 12.1216 5.4937 11.7299 12.1216 10.6216 4.6277 9.038 10.7355 11.1216 10.6216 12.1216 11.1216 12.6216 12.6216 3.403 12.1216 13.6216 3.6618 4.3689 11.1216 5.4937 6.3598 8.0918 8.0918 9.6216 7.2258 9.038 6.3598 7.2258 9.3487 10.3272 11.0692 11.9361 12.8489 13.7158 14.4578 14.0495 10.5016 10.1467 10.1467 12.014 12.7042 11.2293 10.539 13.0966 13.0966 12.9316 10.0016 3.4839 12.6586 11.8116 11.5847 13.6216 14.2416 13.6216 3.8222 3.0629 4.2084 4.9678 7.2258 2 9.2306 5.8228 7.2258 8.7349 9.3281 11.0033 13.7817 15.0645 -1.0235 -1.9967 -1.5939 -2.301 -0.7279 0.4061 -4.362 2.7362 0.1381 -1.0939 -2.3987 -4.4682 1.0041 1.8702 1.0041 2.7362 1.8702 3.6022 -1.801 4.4682 3.6022 -0.8351 -2.0599 -0.7279 -0.5939 -1.0939 -2.0939 -1.0939 -1.5939 -0.5939 -0.7892 -2.0939 -2.5939 -3.3492 -3.5554 -2.885 -3.3835 -2.9752 -3.4737 -2.8033 -1.8904 1.0041 2.2687 1.4716 0.3936 0.7921 3.3468 2.9482 1.4716 2.2687 4.1392 0.1381 -2.4157 4.7782 5.0052 4.1582 2.9822 3.6022 4.2222 -0.2362 -0.6746 -2.6587 -2.2203 0.0261 -1.991 -0.1999 -2.4039 -3.2139 -3.4365 -3.9688 -2.2685 -4.0902 -2.9311 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 11 11 12 26 26 27 27 28 28 29 32 35 36 38 39 40 38 41 12 37 27 29 35 30 32 28 33 30 31 31 33 36 37 39 40 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 935 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB800440000000000000000000000580162C480003C400000000000005801FE00001E06140800000C3EE1DE2632CDF3DC1608AD03A5725E008388A0252F3068D8B93E6EDB0E76FAE5F79B9C33A866D619F8E9C7BCC9F09E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-(3-hydroxyazetidine-1-carbonyl)indol-2-yl] N-(1-isopropyl-4-piperidyl)carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-propan-2-yl-4-piperidinyl)carbamic acid [1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-5-[(3-hydroxy-1-azetidinyl)-oxomethyl]-2-indolyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(3-hydroxyazetidine-1-carbonyl)indol-2-yl] <I>N</I>-(1-propan-2-ylpiperidin-4-yl)carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(3-hydroxyazetidine-1-carbonyl)indol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(3-oxidanylazetidin-1-yl)carbonyl-indol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-isopropyl-4-piperidyl)carbamic acid [1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-(3-hydroxyazetidine-1-carbonyl)indol-2-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H32ClN5O5S/c1-17(2)33-9-7-20(8-10-33)31-29(38)39-27-12-19-11-18(28(37)34-15-22(36)16-34)3-4-23(19)35(27)14-21-13-24(40-32-21)25-5-6-26(30)41-25/h3-6,11-13,17,20,22,36H,7-10,14-16H2,1-2H3,(H,31,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OWRMEOLNGOHABD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 597.1812680 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H32ClN5O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 598.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1CCC(CC1)NC(=O)OC2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=C3)C(=O)N6CC(C6)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1CCC(CC1)NC(=O)OC2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=C3)C(=O)N6CC(C6)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 141 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 597.1812680 41 0 0 0 0 0 0 0 1 -1