11262213 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 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 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 2 2 3 4 4 5 5 6 7 7 8 8 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 22 23 24 25 25 26 27 27 28 28 28 29 29 30 30 31 32 34 34 35 36 37 37 37 38 39 39 40 41 41 43 43 43 42 36 42 23 33 37 14 35 33 38 44 40 44 44 18 19 20 15 23 55 13 26 28 24 32 16 17 45 18 46 47 19 48 49 50 51 52 53 21 22 54 56 57 58 59 60 61 24 25 26 27 29 30 62 32 63 64 31 65 31 33 66 34 35 67 36 39 38 68 69 40 41 70 43 42 71 72 73 74 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 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 15.4685 14.0816 9.3679 5.3147 12.6231 6.1808 3.4782 2 2.0933 11.9462 11.0142 9.725 10.3087 11.7562 11.3249 10.657 12.3034 10.9677 12.614 12.2569 13.2354 11.589 10.0357 9.725 8.7788 8.7788 7.9128 10.0357 7.9128 7.0468 7.0468 11.0142 6.1808 11.4225 12.4169 13.0873 4.4487 3.5827 12.8811 2.6691 13.748 14.4899 2.4612 2.5 10.7182 10.1101 10.2745 12.3239 12.9172 10.9471 10.3539 13.161 12.9966 12.4495 11.4283 13.3632 13.842 13.1075 12.0505 11.175 11.1276 7.9128 9.4219 10.0151 7.9128 6.5098 11.1135 4.8472 4.0502 12.3151 13.8138 3.0677 2.3323 1.8548 -5.2833 -4.1642 1.7392 -0.2604 -2.55 1.2396 -1.2549 -0.5968 -2.3764 4.0526 1.2011 -1.5651 -0.7604 -2.0515 2.1516 2.8959 2.3578 3.8464 3.3083 5.0032 5.2094 5.7474 0.9949 0.0443 -0.2604 -1.2604 0.2396 -2.5156 -1.7604 -0.2604 -1.2604 -2.7219 0.2396 -3.6347 -3.5285 -4.2704 0.2396 -0.2604 -5.249 0.1463 -5.7474 -5.077 1.1245 -1.4628 2.0237 3.1879 2.408 1.7382 2.2705 4.4661 3.9338 3.0163 3.7962 5.5925 0.7396 4.6027 5.3372 5.816 6.1615 6.2089 5.3334 0.8596 -2.603 -3.1353 -2.3804 -1.5704 -4.1722 0.7145 0.7145 -5.5021 -6.364 1.2534 1.7309 0.9956 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 7 7 8 8 12 12 13 14 24 25 25 26 27 29 30 32 34 36 38 39 41 36 42 14 35 38 44 40 44 13 26 24 32 25 26 27 29 30 31 31 34 35 39 40 41 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1120 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 1 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 00000371E07BB800440000000000000000000000000162C488003C400000000000005801FE00001E061C0000000C2EE1DE2632CDF3D80408AF03A5F25E00930C8027AF1078D8B9BE6EDA1966BAE1F7DBB6B58866DE19EEE9C7BCD9E39E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3-[(1-isopropyl-4-piperidyl)carbamoyl]indazole-5-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-3-[oxo-[(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indazolecarboxylic acid (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5-methyl-2-oxidanylidene-1,3-dioxol-4-yl)methyl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3-[(1-isopropyl-4-piperidyl)carbamoyl]indazole-5-carboxylic acid (2-keto-5-methyl-1,3-dioxol-4-yl)methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H30ClN5O7S/c1-16(2)35-10-8-19(9-11-35)32-28(37)27-21-12-18(29(38)40-15-24-17(3)41-30(39)42-24)4-5-22(21)36(33-27)14-20-13-23(43-34-20)25-6-7-26(31)44-25/h4-7,12-13,16,19H,8-11,14-15H2,1-3H3,(H,32,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UMRSURSJLJTZNW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 639.1554472 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H30ClN5O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(OC(=O)O1)COC(=O)C2=CC3=C(C=C2)N(N=C3C(=O)NC4CCN(CC4)C(C)C)CC5=NOC(=C5)C6=CC=C(S6)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(OC(=O)O1)COC(=O)C2=CC3=C(C=C2)N(N=C3C(=O)NC4CCN(CC4)C(C)C)CC5=NOC(=C5)C6=CC=C(S6)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 166 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 639.1554472 44 0 0 0 0 0 0 0 1 -1