70680602 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 17 16 8 8 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 20 21 22 22 23 23 23 24 25 25 26 26 26 27 28 19 22 24 13 14 12 38 16 23 17 41 21 29 48 29 15 21 37 24 28 13 17 30 31 32 18 19 16 20 18 33 34 35 20 36 22 39 40 42 43 44 25 27 45 27 28 29 46 47 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 12 4 17 13 30 2 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 6.3301 6.3301 4.5981 4.5981 2.866 2.866 6.3301 7.1962 5.4641 4.5981 5.4641 3.732 3.732 4.5981 4.5981 3.732 2.866 3.732 5.4641 5.4641 5.4641 5.4641 2 6.3301 7.1962 6.3301 7.1962 5.4641 6.3301 3.732 3.52 3.1215 2.654 2.2554 3.1951 6.001 4.0611 4.5981 5.252 4.8535 2.3291 1.69 1.4631 2.31 7.7331 7.7331 4.9272 7.1962 -2.905 2.095 -3.905 -5.905 -0.905 -6.905 0.095 6.595 6.595 0.095 3.595 -5.405 -4.405 -2.905 -0.905 -1.405 -5.905 -2.405 -2.405 -1.405 0.595 1.595 -1.405 3.095 3.595 5.095 4.595 4.595 6.095 -6.025 -3.8224 -4.5127 -5.3224 -6.0127 -2.715 -1.095 0.405 -6.525 2.1776 1.4873 -7.215 -0.8681 -1.715 -1.9419 3.285 4.905 4.905 7.215 8 8 5 8 8 8 8 8 8 8 8 8 8 11 11 12 14 14 15 15 16 19 24 25 26 26 24 28 4 18 19 16 20 18 20 25 27 27 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 544 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38004400000000000000000000000000000000003C400000000000000001C000001E06100800000C1EE5DA26BECF92C81608A80235F75C0082D820752F7008D8393F6FD80F37FBE5B79B8779A8E7D415FBF9C7B8710E0C006000080200180000C0001004003000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[2-[5-chloro-4-[(2S)-2,3-dihydroxypropoxy]-2-methoxy-anilino]-2-oxo-ethyl]sulfanylpyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[[2-[5-chloro-4-[(2S)-2,3-dihydroxypropoxy]-2-methoxyanilino]-2-oxoethyl]thio]-3-pyridinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[2-[5-chloro-4-[(2<I>S</I>)-2,3-dihydroxypropoxy]-2-methoxyanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[2-[5-chloro-4-[(2S)-2,3-dihydroxypropoxy]-2-methoxyanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[2-[[4-[(2S)-2,3-bis(oxidanyl)propoxy]-5-chloranyl-2-methoxy-phenyl]amino]-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[[2-[5-chloro-4-[(2S)-2,3-dihydroxypropoxy]-2-methoxy-anilino]-2-keto-ethyl]thio]nicotinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H19ClN2O7S/c1-27-15-5-14(28-8-11(23)7-22)12(19)4-13(15)21-16(24)9-29-17-3-2-10(6-20-17)18(25)26/h2-6,11,22-23H,7-9H2,1H3,(H,21,24)(H,25,26)/t11-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JUOFKXYNMCCWAA-NSHDSACASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.0601498 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H19ClN2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=C(C=C1NC(=O)CSC2=NC=C(C=C2)C(=O)O)Cl)OCC(CO)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=C(C=C1NC(=O)CSC2=NC=C(C=C2)C(=O)O)Cl)OC[C@H](CO)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 164 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.0601498 29 1 1 0 0 0 0 0 1 -1