70626987 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 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 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 2 2 3 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 28 28 28 29 29 17 18 30 52 31 53 30 31 11 12 16 27 9 10 13 11 32 33 12 34 35 36 37 38 39 14 15 17 19 18 20 40 41 42 21 22 23 43 24 44 25 45 26 46 25 27 26 47 48 49 29 30 50 31 51 1 1 1 1 1 1 2 2 1 1 1 3 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 28 30 50 29 51 31 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 49 50 51 52 53 3.2018 5.9631 1.6329 5.097 2.499 3.2018 7.596 3.2018 2.3358 4.0678 2.3358 4.0678 3.2018 4.0678 2.3358 3.2018 4.0678 2.3358 4.9617 1.4418 4.9617 1.4418 5.8678 0.5357 5.8678 0.5357 6.7319 4.231 3.365 5.097 2.499 1.7252 2.1237 4.2798 4.6784 2.1237 1.7252 4.6784 4.2798 3.8218 3.2018 2.5818 4.9546 1.449 4.9546 1.449 0 6.4035 0 4.231 3.365 6.5 1.096 5.1798 1 1.5 2.5 0 10.1799 7.7073 8.1798 8.6798 8.6798 9.6798 9.6798 7.1798 6.6798 6.6798 11.1799 5.6798 5.6798 7.2145 7.2145 5.1452 5.1452 6.7007 6.7007 5.659 5.659 7.204 1 1.5 1.5 1 8.7875 8.0972 8.0972 8.7875 10.2625 9.5722 9.5722 10.2625 11.1799 11.7999 11.1799 7.8345 7.8345 4.5252 4.5252 7.0127 5.347 5.347 0.38 2.12 1.31 1.19 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 17 18 19 20 21 22 23 24 17 19 18 20 21 22 23 24 25 26 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 640 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000000000000003C6881000000000000914000001E00000800000C04C19804320E83000600980620D208002208002020000888000E08C80CA62284B11A863820A4C01188B98F90C0E00E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 fumaric acid;9-(1-methyl-4-piperidylidene)xanthene-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-butenedioic acid;9-(1-methyl-4-piperidinylidene)-2-xanthenecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 fumaric acid;9-(1-methyl-4-piperidylidene)xanthene-2-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H18N2O.C4H4O4/c1-22-10-8-15(9-11-22)20-16-4-2-3-5-18(16)23-19-7-6-14(13-21)12-17(19)20;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UZNFCWJEVVYXGR-WLHGVMLRSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.15287181 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H22N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC(=C2C3=CC=CC=C3OC4=C2C=C(C=C4)C#N)CC1.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC(=C2C3=CC=CC=C3OC4=C2C=C(C=C4)C#N)CC1.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 111 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.15287181 31 0 0 0 1 1 0 0 2 -1