PC-Compounds ::= { { id { id cid 70560474 }, atoms { aid { 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 }, element { br, s, na, na, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, radical { { aid 3, type doublet }, { aid 4, type doublet } } }, bonds { aid1 { 1, 2, 2, 5, 6, 6, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 21, 22, 22, 22, 23, 23, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 25, 13, 14, 17, 20, 41, 20, 21, 24, 45, 24, 13, 15, 17, 16, 21, 39, 16, 30, 15, 18, 19, 20, 31, 17, 32, 33, 34, 35, 36, 37, 38, 22, 23, 24, 40, 25, 26, 27, 28, 42, 29, 43, 29, 44, 46 }, order { single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 2, top 11, bottom 16, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 11, top 14, bottom 20, below 31, parity any, type tetrahedral }, tetrahedral { center 16, above 12, top 13, bottom 17, below 32, parity any, type tetrahedral }, tetrahedral { center 22, above 21, top 23, bottom 24, below 40, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 20873, 10, -4 }, { 78357, 10, -4 }, { 46168, 10, -4 }, { 46168, 10, -4 }, { 51707, 10, -4 }, { 74756, 10, -4 }, { 91228, 10, -4 }, { 39434, 10, -4 }, { 47258, 10, -4 }, { 30537, 10, -4 }, { 68846, 10, -4 }, { 51707, 10, -4 }, { 68846, 10, -4 }, { 84235, 10, -4 }, { 78357, 10, -4 }, { 58763, 10, -4 }, { 58763, 10, -4 }, { 92325, 10, -4 }, { 92325, 10, -4 }, { 81447, 10, -4 }, { 42042, 10, -4 }, { 34986, 10, -4 }, { 25321, 10, -4 }, { 37594, 10, -4 }, { 18265, 10, -4 }, { 22713, 10, -4 }, { 86, 10, -2 }, { 13048, 10, -4 }, { 5992, 10, -4 }, { 67534, 10, -4 }, { 73973, 10, -4 }, { 53033, 10, -4 }, { 95969, 10, -4 }, { 97341, 10, -4 }, { 8868, 10, -3 }, { 8868, 10, -3 }, { 97341, 10, -4 }, { 95969, 10, -4 }, { 53324, 10, -4 }, { 30611, 10, -4 }, { 76671, 10, -4 }, { 27088, 10, -4 }, { 4225, 10, -4 }, { 11432, 10, -4 }, { 48875, 10, -4 }, { 0, 10, 0 } }, y { { 61744, 10, -4 }, { 39019, 10, -4 }, { 110819, 10, -4 }, { 85798, 10, -4 }, { 18802, 10, -4 }, { 5897, 10, -4 }, { 11249, 10, -4 }, { 30833, 10, -4 }, { 59795, 10, -4 }, { 64312, 10, -4 }, { 25929, 10, -4 }, { 43056, 10, -4 }, { 35929, 10, -4 }, { 30929, 10, -4 }, { 22839, 10, -4 }, { 3597, 10, -3 }, { 25887, 10, -4 }, { 36807, 10, -4 }, { 25051, 10, -4 }, { 13328, 10, -4 }, { 40487, 10, -4 }, { 47573, 10, -4 }, { 45005, 10, -4 }, { 57227, 10, -4 }, { 5209, 10, -3 }, { 35351, 10, -4 }, { 49522, 10, -4 }, { 32782, 10, -4 }, { 39868, 10, -4 }, { 44327, 10, -4 }, { 18454, 10, -4 }, { 33603, 10, -4 }, { 31791, 10, -4 }, { 40451, 10, -4 }, { 41822, 10, -4 }, { 20035, 10, -4 }, { 21407, 10, -4 }, { 30067, 10, -4 }, { 49041, 10, -4 }, { 51966, 10, -4 }, { 0, 10, 0 }, { 30958, 10, -4 }, { 53915, 10, -4 }, { 26797, 10, -4 }, { 65781, 10, -4 }, { 38276, 10, -4 } }, style { annotation { wedge-down, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 15, 16, 22, 23, 23, 25, 26, 27, 28 }, aid2 { 30, 20, 12, 24, 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 686, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B38304010000000000000000000005801600000003000 00000580000000010000001E0450080001AD28C5D804B20883C00208880221D218000200006000 140888818800A80A603EA8953194600026F601B88A1798C8E08E80000000000080000000000000 010000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H17BrN2O6S.2Na/c1-17(2)11(16(25)26)20-13(22)10 (14(20)27-17)19-12(21)9(15(23)24)7-5-3-4-6-8(7)18;;/h3-6,9-11,14H,1-2H3,(H,19, 21)(H,23,24)(H,25,26);;/t9?,10?,11?,14-;;/m1../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PLLFSALYBOQBPG-RJZWYEPWSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "501.97861" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H17BrN2Na2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "503.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3Br)C(=O)O)C(=O)O)C. [Na].[Na]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(C(N2[C@H](S1)C(C2=O)NC(=O)C(C3=CC=CC=C3Br)C(=O)O)C(=O) O)C.[Na].[Na]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 149, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "501.97861" } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }