24867513 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 8 8 8 8 8 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 23 23 24 25 25 25 26 26 26 27 27 28 28 25 51 26 52 27 53 28 54 29 55 30 56 31 57 32 58 29 30 31 32 15 18 20 22 24 16 19 33 17 34 35 18 36 37 38 39 21 22 40 41 42 23 43 44 24 45 46 27 29 47 28 30 48 31 49 32 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 13 16 19 33 1 1 25 1 29 27 47 2 1 26 2 30 28 48 2 1 27 3 25 31 49 1 1 28 4 26 32 50 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 53 54 55 56 57 58 10.539 3.135 9.673 2.269 12.2711 4.8671 7.9409 0.5369 11.405 4.001 8.807 1.403 9.7704 11.4454 10.5794 11.3884 11.0794 10.0794 10.5794 8.8193 9.7134 11.4454 9.7134 10.5794 10.539 3.135 9.673 2.269 11.405 4.001 8.807 1.403 11.1318 11.6984 11.9548 11.6858 11.0146 10.1442 9.4729 8.6277 8.2296 9.0109 9.1764 11.9823 9.1764 10.5794 10.0021 3.672 10.2099 2.8059 11.0759 3.672 9.136 1.732 12.808 5.404 7.404 0 2.81 6.6977 0.31 4.1977 1.81 5.6977 1.31 5.1977 0.31 4.1977 2.81 6.6977 9.3278 6.24 8.74 9.3278 10.2788 10.2788 7.74 9.0188 7.24 7.24 6.24 5.74 1.81 5.6977 1.31 5.1977 1.31 5.1977 1.81 5.6977 8.4585 8.7908 9.58 10.4077 10.8954 10.8954 10.4077 9.6084 8.8272 8.4291 7.55 7.55 5.93 5.12 2.12 6.0077 1 4.8877 3.12 7.0077 0 3.8877 1.5 5.3877 1.62 5.5077 8 8 5 8 8 8 8 5 5 6 6 14 14 15 19 19 21 23 25 26 27 28 22 24 19 21 22 23 24 1 2 3 4 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 281 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3C000000000000000000000000000001600000002C0000000000000000018000001E00000800000C3CE19A063E8893081200A80230F74C0282802031022008D8217864980930F6C0D19184600865A000C9C8075380800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S)-2,3-dihydroxybutanedioic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S)-2,3-dihydroxybutanedioic acid;3-[(2S)-1-methyl-2-pyrrolidinyl]pyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>S</I>)-2,3-dihydroxybutanedioic acid;3-[(2<I>S</I>)-1-methylpyrrolidin-2-yl]pyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S)-2,3-dihydroxybutanedioic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S)-2,3-bis(oxidanyl)butanedioic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S)-2,3-dihydroxysuccinic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H14N2.2C4H6O6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*5-1(3(7)8)2(6)4(9)10/h2,4,6,8,10H,3,5,7H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t10-;2*1-,2+/m0../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RFEJUZJILGIRHQ-WCUSNPPCSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.14857427 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H26N2O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCCC1C2=CN=CC=C2.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCC[C@H]1C2=CN=CC=C2.[C@@H]([C@@H](C(=O)O)O)(C(=O)O)O.[C@@H]([C@@H](C(=O)O)O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 246 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.14857427 32 5 5 0 0 0 0 0 3 -1