68117674 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 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 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 23 23 24 24 24 25 26 28 28 28 18 28 27 57 27 7 8 11 9 10 12 21 26 9 29 30 10 31 32 33 34 35 36 13 37 38 39 40 41 42 43 44 15 16 17 19 45 20 46 22 47 19 20 48 49 22 23 50 25 51 25 26 27 52 53 54 55 56 1 1 1 1 2 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 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 17 14 47 22 21 50 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 1.403 10.0632 9.1972 5.3001 5.3001 7.4651 4.434 6.1661 4.434 6.1661 5.3001 5.3001 4.434 4.001 3.135 4.001 4.8671 2.269 2.269 3.135 6.5991 5.7331 6.5991 8.3312 7.4651 8.3312 9.1972 0.5369 3.8235 4.222 6.3782 6.7767 4.222 3.8235 6.7767 6.3782 5.5121 5.9107 5.9201 5.3001 4.6801 4.1241 3.8971 4.744 3.135 4.538 4.8671 1.732 3.135 5.7331 6.0622 7.4651 8.8681 0.8469 0 0.2269 10.6002 0.62 3.62 5.12 9.1569 11.1569 2.12 9.6569 9.6569 10.6569 10.6569 8.1569 12.1569 7.6569 2.12 2.62 1.12 2.62 1.12 2.12 0.62 2.62 2.12 3.62 3.62 4.12 2.62 4.12 1.12 9.7646 9.0743 9.0743 9.7646 11.2395 10.5493 10.5493 11.2395 7.5743 8.2646 12.1569 12.7769 12.1569 8.1939 7.3469 7.12 3.24 0.81 3.24 2.43 0 1.5 3.93 4.74 2.31 1.6569 1.43 0.5831 3.93 8 8 8 8 8 8 1 8 8 8 8 8 8 6 6 14 14 15 16 17 18 18 21 23 24 24 21 26 15 16 19 20 22 19 20 23 25 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 396 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C588000000000000001C000001E00000800000C0CC19E063E8E93081600A80334F74C0082882035222008D8213E6CD80C66FAC4B59B9471A866C011C8F9C798D9031E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-4-methyl-piperazine;6-[2-(4-methoxyphenyl)vinyl]pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-4-methylpiperazine;6-[2-(4-methoxyphenyl)ethenyl]-3-pyridinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-4-methylpiperazine;6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-4-methylpiperazine;6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-4-methyl-piperazine;6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-4-methyl-piperazine;6-[2-(4-methoxyphenyl)vinyl]nicotinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H13NO3.C7H16N2/c1-19-14-8-3-11(4-9-14)2-6-13-7-5-12(10-16-13)15(17)18;1-3-9-6-4-8(2)5-7-9/h2-10H,1H3,(H,17,18);3-7H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OFYQKMURAZSAAK-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 383.22089180 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H29N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 383.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)C.COC1=CC=C(C=C1)C=CC2=NC=C(C=C2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)C.COC1=CC=C(C=C1)C=CC2=NC=C(C=C2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 383.22089180 28 0 0 0 1 0 1 0 2 -1