69035183 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 17 16 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 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 9 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 23 24 24 25 26 26 27 27 27 28 28 29 29 30 31 32 32 34 35 36 36 37 37 39 39 39 39 38 35 38 22 13 34 33 64 33 40 70 40 17 18 19 14 22 51 12 25 27 23 31 15 16 41 17 42 43 18 44 45 46 47 48 49 20 21 50 52 53 54 55 56 57 23 24 25 26 28 29 58 31 59 60 30 61 30 33 62 32 34 63 35 36 37 65 38 66 40 67 68 69 1 1 1 2 1 1 1 1 2 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 2 1 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 15.4955 14.1087 9.3949 12.6501 5.3418 6.2078 2.269 1.403 11.9732 11.0412 9.7521 10.3357 11.7832 11.3519 10.6841 12.3304 10.9947 12.6411 12.2839 13.2624 11.6161 10.0627 9.7521 8.8059 8.8059 7.9398 10.0627 7.9398 7.0738 7.0738 11.0412 11.4496 6.2078 12.4439 13.1143 12.9081 13.775 14.517 0.5369 1.403 10.7452 10.1371 10.3015 12.351 12.9442 10.9742 10.3809 13.188 13.0236 12.4765 11.4553 13.3903 13.8691 13.1345 12.0775 11.202 11.1546 7.9398 9.4489 10.0422 7.9398 6.5369 11.1405 4.8048 12.3421 13.8409 0.8469 0 0.2269 2.8059 1.0807 2.1998 8.1031 3.814 6.1036 7.6036 6.768 5.268 10.4166 7.565 4.7988 5.6036 4.3125 8.5155 9.2598 8.7218 10.2104 9.6723 11.3671 11.5733 12.1114 7.3588 6.4083 6.1036 5.1036 6.6036 3.8483 4.6036 6.1036 5.1036 3.6421 2.7292 6.6036 2.8355 2.0935 1.115 0.6165 1.2869 6.768 6.268 8.3877 9.5519 8.7719 8.1021 8.6344 10.83 10.2977 9.3803 10.1602 11.9564 7.1036 10.9666 11.7012 12.18 12.5255 12.5729 11.6973 7.2236 3.7609 3.2286 3.9836 4.7936 2.1918 6.4136 0.8618 0 7.3049 7.078 6.231 6.458 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 11 11 12 13 23 24 24 25 26 28 29 31 32 35 36 37 35 38 13 34 12 25 23 31 24 25 26 28 29 30 30 32 34 36 37 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 831 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB800440000000000000000000000000162C480003C400000000000005801FE00001E061C0800000C2EC1DE2432CDF3D80208AF03A5F25E0093048027AF1078D8B9BE6EDA0866BAE1D7D394F58866DE19E8D9C7BCD9E39E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3-[(1-isopropyl-4-piperidyl)carbamoyl]indazole-5-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-3-[oxo-[(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indazolecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylic acid 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]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylic acid;ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3-[(1-isopropyl-4-piperidyl)carbamoyl]indazole-5-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H26ClN5O4S.C2H4O2/c1-14(2)30-9-7-16(8-10-30)27-24(32)23-18-11-15(25(33)34)3-4-19(18)31(28-23)13-17-12-20(35-29-17)21-5-6-22(26)36-21;1-2(3)4/h3-6,11-12,14,16H,7-10,13H2,1-2H3,(H,27,32)(H,33,34);1H3,(H,3,4) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GMSSOLFWIAGORH-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 587.1605326 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H30ClN5O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 588.1 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)O)CC4=NOC(=C4)C5=CC=C(S5)Cl.CC(=O)O 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)O)CC4=NOC(=C4)C5=CC=C(S5)Cl.CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 179 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 587.1605326 40 0 0 0 0 0 0 0 2 -1