67563092 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 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 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 4 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 22 22 23 23 24 25 25 25 26 26 27 27 28 29 29 30 31 31 33 34 35 35 36 36 37 37 39 39 39 38 34 38 20 11 33 32 35 32 35 70 15 16 17 12 20 50 21 22 25 28 13 14 40 15 41 42 16 43 44 45 46 47 48 18 19 49 51 52 53 54 55 56 21 23 24 26 24 57 27 28 58 59 30 60 29 61 31 30 32 62 33 63 34 36 39 64 37 65 38 66 67 68 69 1 1 1 2 1 1 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 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 35 5 7 39 64 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 3.4208 5.2002 10.7629 7.6666 4.269 5.135 2.5369 9.2629 10.7629 8.6793 8.5317 10.2629 9.2629 10.7629 8.7629 10.2629 8.7629 9.2629 7.7629 10.2629 9.2629 7.7331 8.6793 7.7331 8.99 6.8671 6.8671 8.3221 6.001 6.001 7.3274 5.135 6.9223 5.9445 3.403 5.5393 4.5446 4.335 3.403 9.9529 8.6803 9.3706 11.2379 11.2379 8.288 8.288 10.8455 10.1553 9.3829 11.3829 9.7998 9.5729 8.726 7.7629 7.1429 7.7629 8.8719 9.3725 9.5369 6.8671 6.8671 5.4641 7.0165 3.403 5.8503 4.1306 4.023 3.403 2.783 2 -3.3298 -3.2334 -1.2467 -4.3595 0.1193 1.6194 0.1193 3.0834 0.4854 -1.1854 -3.858 1.3514 1.3514 2.2174 2.2174 3.0834 3.9495 4.8155 3.9495 -0.3807 -0.3807 -0.8807 0.4241 0.1193 -2.1359 -1.3806 0.6193 -2.8802 0.1193 -0.8807 -2.7774 0.6193 -3.6916 -3.9012 0.6193 -4.8155 -4.7127 -3.7349 1.6194 0.8145 1.1394 0.7408 1.8189 2.616 2.616 1.8189 3.2955 3.694 3.9495 0.4854 4.5055 5.3524 5.1255 4.5695 3.9495 3.3295 1.0134 -2.6238 -1.8439 -2.0006 1.2394 -1.1906 -2.241 -0.0007 -5.3519 -5.1742 1.6194 2.2394 1.6194 0.4293 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 2 2 4 4 10 10 11 21 22 22 23 24 26 27 28 29 31 34 35 36 37 34 38 11 33 21 22 28 23 24 26 24 27 30 29 31 30 33 36 7 37 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 862 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800440000000000000000000000000162C480003C400000000000005801FE00001E06140800000C2EF1DE2732CDF3DC1608AD03A5F25E008380A0272F3068D8B9BE6EDA1876FAE1F7BB96318866D619ECE9C7BCD9E39E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-hydroxyethyl 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 1-hydroxyethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-hydroxyethyl 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 1-hydroxyethyl 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 1-hydroxyethyl 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 1-hydroxyethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H31ClN4O5S/c1-16(2)32-10-8-20(9-11-32)30-27(35)23-13-19-12-18(28(36)37-17(3)34)4-5-22(19)33(23)15-21-14-24(38-31-21)25-6-7-26(29)39-25/h4-7,12-14,16-17,20,34H,8-11,15H2,1-3H3,(H,30,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZGTTZFZHWZGNOR-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 2021.05.07 570.1703690 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H31ClN4O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.1 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)OC(C)O 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)OC(C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 570.1703690 39 1 0 1 0 0 0 0 1 -1