11365511 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 75 76 77 17 16 8 8 8 8 8 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 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 1 1 1 2 2 3 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 30 31 31 32 32 33 33 34 35 37 37 38 39 40 40 41 41 42 39 42 24 26 20 27 36 36 11 38 15 16 17 12 20 53 22 25 30 35 13 14 43 15 44 45 16 46 47 48 49 50 51 18 19 52 54 55 56 57 58 59 22 23 24 27 60 28 26 61 62 63 64 29 32 65 66 67 68 29 69 31 35 70 71 33 72 34 73 34 36 74 37 38 75 39 40 41 76 42 77 1 1 1 1 1 2 1 1 2 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 21 23 24 27 60 3 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 75 76 77 4.4665 6.2459 2.5 11.8087 5.3147 6.1808 8.7123 10.3087 11.8087 9.725 9.5775 11.3087 11.8087 10.3087 11.3087 9.8087 9.8087 10.3087 8.8087 11.3087 3.5827 10.3087 2.6691 3.4782 8.7788 2 4.4487 9.725 8.7788 10.0357 7.9128 7.9128 7.0468 7.0468 9.3679 6.1808 8.3732 7.968 6.9902 6.5851 5.5904 5.3808 10.9987 12.2836 12.2836 9.7261 10.4163 11.8913 11.201 9.3337 9.3337 10.4287 12.4287 10.8456 10.6187 9.7717 8.8087 8.1887 8.8087 4.1026 2.9791 2.1675 3.543 4.0982 1.5851 1.4984 4.8472 4.0502 9.9177 10.4183 10.5826 7.9128 7.9128 6.5098 8.0622 6.896 5.1763 -3.3298 -3.2334 -1.0831 -1.2467 0.1193 1.6194 -4.3595 3.0834 0.4854 -1.1854 -3.858 1.3514 2.2174 1.3514 3.0834 2.2174 3.9495 4.8155 3.9495 -0.3807 0.1193 -0.3807 0.5261 -0.8752 -0.8807 -0.2171 0.6193 0.4241 0.1193 -2.1359 0.6193 -1.3806 0.1193 -0.8807 -2.8802 0.6193 -2.7774 -3.6916 -3.9012 -4.8155 -4.7127 -3.7349 0.8145 1.8189 2.616 1.1394 0.7408 3.2955 3.694 2.616 1.8189 3.9495 0.4854 4.5055 5.3524 5.1255 4.5695 3.9495 3.3295 -0.2183 1.063 0.8905 -1.4918 -0.8752 0.2437 -0.5815 1.0943 1.0943 1.0134 -2.6238 -1.8439 1.2394 -2.0006 -1.1906 -2.241 -5.3519 -5.1742 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 10 10 11 21 22 25 25 28 29 31 32 33 35 37 39 40 41 39 42 11 38 22 25 35 27 28 29 32 29 31 33 34 34 37 38 40 41 42 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 939 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 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 00000371F07BB800440000000000000000000000000162C489003C400000000000005801FE00001E06140000000D2EE1DE2632CDF3DC1408AD03A5F25E008380A0272F3068D8B9BE6EDA0866FAE1F7BB96318867D619E8E9C7FCD9E39E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tetrahydrofuran-3-ylmethyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-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]-2-[oxo-[(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indolecarboxylic acid 3-oxolanylmethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 oxolan-3-ylmethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 oxolan-3-ylmethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 oxolan-3-ylmethyl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-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]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid tetrahydrofuran-3-ylmethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H35ClN4O5S/c1-19(2)35-10-7-23(8-11-35)33-30(37)26-14-22-13-21(31(38)40-18-20-9-12-39-17-20)3-4-25(22)36(26)16-24-15-27(41-34-24)28-5-6-29(32)42-28/h3-6,13-15,19-20,23H,7-12,16-18H2,1-2H3,(H,33,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZIEDYTKLIGCRQD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 610.2016691 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H35ClN4O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 611.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=C3)C(=O)OCC6CCOC6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=C3)C(=O)OCC6CCOC6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 610.2016691 42 1 0 1 0 0 0 0 1 -1