55448155 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 16 8 8 8 8 8 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 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 5 5 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 19 19 20 21 22 22 22 22 24 25 25 26 26 26 27 28 29 29 30 30 31 21 24 19 23 17 23 28 31 27 11 13 17 20 24 25 27 46 11 12 32 33 34 35 13 14 15 16 36 18 37 18 20 19 38 39 40 21 41 23 25 42 43 26 44 45 47 48 49 28 29 30 50 31 51 52 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 2 8.7268 6.7698 10.3732 13.5459 12.9515 7.127 3.4782 11.3051 7.127 7.7106 6.1808 6.1808 5.3147 5.3147 4.4487 7.4376 4.4487 8.4161 3.5827 2.6691 10.016 9.7053 2.5 10.9945 2.0933 12.2836 12.5943 12.0079 12.5971 13.5476 7.6644 6.8759 8.1714 8.1714 5.3147 5.3147 3.9118 9.03 8.4367 2.5402 9.4022 9.9954 11.6083 11.015 10.8911 2.6597 1.8411 1.5269 11.3879 12.4065 14.0498 3.7785 -0.4699 -0.0574 0.0682 -4.2474 -2.2453 1.6374 4.4366 -2.7833 3.2469 2.4421 2.9421 1.9421 3.4421 1.4421 2.9421 0.6869 1.9421 0.4807 3.4421 3.0354 -1.6266 -0.6761 4.6446 -1.8328 5.5581 -2.9896 -3.9401 -4.7501 -5.5581 -5.2474 3.5561 3.8138 2.0274 2.8569 4.0621 0.8221 1.6321 0.568 1.1003 2.4289 -1.714 -2.2463 -1.7455 -1.2132 -3.2448 5.8103 6.1245 5.3059 -4.7512 -6.1481 -5.611 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 8 8 12 12 13 14 15 16 20 28 29 30 21 24 28 31 20 24 13 14 15 16 18 18 21 29 30 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 678 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000000162C4800030000000000000005801F000001E04100000000C0CE5DE06B2CD93C81448AC03ADF2DC0282F8A0652A380888B5FE6CD80E26BAE4B5BF873928E6D611F8E9879897C20E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[5-(2-methylthiazol-4-yl)indolin-1-yl]-2-oxo-ethyl] 3-(furan-2-carbonylamino)propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-furanyl(oxo)methyl]amino]propanoic acid [2-[5-(2-methyl-4-thiazolyl)-2,3-dihydroindol-1-yl]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxidanylidene-ethyl] 3-(furan-2-ylcarbonylamino)propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-furoylamino)propionic acid [2-keto-2-[5-(2-methylthiazol-4-yl)indolin-1-yl]ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H21N3O5S/c1-14-24-17(13-31-14)15-4-5-18-16(11-15)7-9-25(18)20(26)12-30-21(27)6-8-23-22(28)19-3-2-10-29-19/h2-5,10-11,13H,6-9,12H2,1H3,(H,23,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QUSAGDKOMDCFGJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.12019195 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H21N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=CS1)C2=CC3=C(C=C2)N(CC3)C(=O)COC(=O)CCNC(=O)C4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=CS1)C2=CC3=C(C=C2)N(CC3)C(=O)COC(=O)CCNC(=O)C4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.12019195 31 0 0 0 0 0 0 0 1 -1