PC-Compounds ::= { { id { id cid 60143310 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, element { s, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 10, value -1 }, { aid 13, value -1 }, { aid 17, value 1 }, { aid 21, value 1 }, { aid 23, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 11, 12, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 34, 34, 35, 36, 36, 36, 37, 37, 38, 39, 39, 40, 41, 42, 42, 44, 44, 45, 47, 48, 49, 50, 50, 50 }, aid2 { 46, 48, 25, 61, 32, 33, 17, 17, 33, 35, 40, 38, 47, 43, 21, 21, 47, 23, 23, 24, 26, 27, 26, 29, 27, 19, 31, 33, 34, 43, 46, 73, 40, 46, 49, 48, 25, 51, 52, 28, 53, 30, 29, 54, 55, 56, 57, 58, 59, 60, 32, 62, 63, 64, 65, 35, 66, 37, 38, 39, 43, 41, 67, 42, 44, 68, 41, 69, 45, 70, 45, 71, 72, 50, 49, 74, 75, 76, 77 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 25, above 2, top 24, bottom 28, below 53, parity any, type tetrahedral }, planar { left 19, ltop -1, lbottom 18, right 34, rtop 35, rbottom 66, parity same, type planar } }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 142, 10, -1 }, { 139504, 10, -4 }, { 72665, 10, -4 }, { 105812, 10, -4 }, { 111164, 10, -4 }, { 56787, 10, -4 }, { 25032, 10, -4 }, { 124109, 10, -4 }, { 132769, 10, -4 }, { 0, 10, 0 }, { 5352, 10, -4 }, { 115449, 10, -4 }, { 143279, 10, -4 }, { 129267, 10, -4 }, { 130844, 10, -4 }, { 135844, 10, -4 }, { 113243, 10, -4 }, { 59575, 10, -4 }, { 50064, 10, -4 }, { 15009, 10, -3 }, { 7431, 10, -4 }, { 15818, 10, -3 }, { 139212, 10, -4 }, { 130844, 10, -4 }, { 139504, 10, -4 }, { 138934, 10, -4 }, { 122754, 10, -4 }, { 148165, 10, -4 }, { 125844, 10, -4 }, { 148445, 10, -4 }, { 67665, 10, -4 }, { 75755, 10, -4 }, { 62665, 10, -4 }, { 42633, 10, -4 }, { 33122, 10, -4 }, { 14143, 10, -3 }, { 30032, 10, -4 }, { 132769, 10, -4 }, { 15009, 10, -3 }, { 16942, 10, -4 }, { 20032, 10, -4 }, { 132769, 10, -4 }, { 14143, 10, -3 }, { 15009, 10, -3 }, { 14143, 10, -3 }, { 15009, 10, -3 }, { 115449, 10, -4 }, { 14509, 10, -3 }, { 15509, 10, -3 }, { 106789, 10, -4 }, { 124738, 10, -4 }, { 128724, 10, -4 }, { 134135, 10, -4 }, { 151265, 10, -4 }, { 153534, 10, -4 }, { 145065, 10, -4 }, { 1222, 10, -2 }, { 146529, 10, -4 }, { 154341, 10, -4 }, { 150361, 10, -4 }, { 144874, 10, -4 }, { 71814, 10, -4 }, { 63516, 10, -4 }, { 81419, 10, -4 }, { 78855, 10, -4 }, { 43922, 10, -4 }, { 33676, 10, -4 }, { 155459, 10, -4 }, { 16388, 10, -4 }, { 1274, 10, -2 }, { 155459, 10, -4 }, { 14143, 10, -3 }, { 155459, 10, -4 }, { 158734, 10, -4 }, { 109889, 10, -4 }, { 101419, 10, -4 }, { 103689, 10, -4 } }, y { { 57078, 10, -4 }, { 106914, 10, -4 }, { 68441, 10, -4 }, { 141393, 10, -4 }, { 12492, 10, -3 }, { 60351, 10, -4 }, { 71563, 10, -4 }, { 262, 10, -2 }, { 412, 10, -2 }, { 81042, 10, -4 }, { 64569, 10, -4 }, { 112, 10, -2 }, { 83814, 10, -4 }, { 73633, 10, -4 }, { 131914, 10, -4 }, { 147302, 10, -4 }, { 134702, 10, -4 }, { 77952, 10, -4 }, { 81042, 10, -4 }, { 412, 10, -2 }, { 74351, 10, -4 }, { 57078, 10, -4 }, { 74679, 10, -4 }, { 121914, 10, -4 }, { 116914, 10, -4 }, { 137792, 10, -4 }, { 137792, 10, -4 }, { 121914, 10, -4 }, { 147302, 10, -4 }, { 134702, 10, -4 }, { 8383, 10, -3 }, { 77952, 10, -4 }, { 68441, 10, -4 }, { 74351, 10, -4 }, { 77441, 10, -4 }, { 262, 10, -2 }, { 86951, 10, -4 }, { 212, 10, -2 }, { 212, 10, -2 }, { 77441, 10, -4 }, { 86951, 10, -4 }, { 112, 10, -2 }, { 362, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 512, 10, -2 }, { 212, 10, -2 }, { 66588, 10, -4 }, { 66588, 10, -4 }, { 262, 10, -2 }, { 122991, 10, -4 }, { 116088, 10, -4 }, { 113814, 10, -4 }, { 116545, 10, -4 }, { 125014, 10, -4 }, { 127283, 10, -4 }, { 152318, 10, -4 }, { 128805, 10, -4 }, { 132786, 10, -4 }, { 140598, 10, -4 }, { 103814, 10, -4 }, { 88437, 10, -4 }, { 88437, 10, -4 }, { 7543, 10, -3 }, { 83321, 10, -4 }, { 68286, 10, -4 }, { 91967, 10, -4 }, { 243, 10, -2 }, { 91967, 10, -4 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 381, 10, -2 }, { 71604, 10, -4 }, { 31569, 10, -4 }, { 293, 10, -2 }, { 20831, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 15, 15, 16, 16, 22, 22, 25, 27, 35, 36, 36, 37, 38, 39, 40, 42, 44, 48 }, aid2 { 46, 48, 35, 40, 26, 27, 26, 29, 46, 49, 2, 29, 37, 38, 39, 41, 42, 44, 41, 45, 45, 49 } } } } } }, 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 { 948, 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 17 }, { 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 2 }, { 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 8 }, { 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 '00000371E07BFC00400000000000000000000000000162C589003000 0000000000000001FC00001E041C0800000C14E1DB063FBF97DC5648AD02B3F77F0492F8AD7D3A B97BC80D3E7CDA8E7EB684BD9B9F3B68EEEF9398E9A7BCC8208E00000000000800000000000000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-methyl-5-nitro-imidazol-1-yl)propan-2-ol;3-[(E)-(5-ni tro-2-furyl)methyleneamino]oxazolidin-2-one;[2-[(5-nitrothiazol-2-yl)carbamoyl ]phenyl] acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "acetic acid [2-[[(5-nitro-2-thiazolyl)amino]-oxomethyl]phenyl] ester;1-(2-methyl-5-nitro-1-imidazolyl)-2-propanol;3-[(E)-(5-nitro-2-furanyl) methylideneamino]-2-oxazolidinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;3-[(E) -(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;[2-[(5-nitro-1,3-th iazol-2-yl)carbamoyl]phenyl] acetate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;3-[(E)-(5-nit rofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;[2-[(5-nitro-1,3-thiazol-2 -yl)carbamoyl]phenyl] acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-methyl-5-nitro-imidazol-1-yl)propan-2-ol;3-[(E)-(5-ni trofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;[2-[(5-nitro-1,3-thiazol- 2-yl)carbamoyl]phenyl] ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "acetic acid [2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] ester;1-(2-methyl-5-nitro-imidazol-1-yl)propan-2-ol;3-[(E)-(5-nitro-2-furyl)m ethyleneamino]oxazolidin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H9N3O5S.C8H7N3O5.C7H11N3O3/c1-7(16)20-9-5-3-2- 4-8(9)11(17)14-12-13-6-10(21-12)15(18)19;12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11( 13)14;1-5(11)4-9-6(2)8-3-7(9)10(12)13/h2-6H,1H3,(H,13,14,17);1-2,5H,3-4H2;3,5, 11H,4H2,1-2H3/b;9-5+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GILHVEACLCNSJM-XWINNVNBSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "717.14490312" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H27N9O13S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "717.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC=C(N1CC(C)O)[N+](=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)NC2= NC=C(S2)[N+](=O)[O-].C1COC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC=C(N1CC(C)O)[N+](=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)NC2= NC=C(S2)[N+](=O)[O-].C1COC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]" }, { 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 { 327, 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 "717.14490312" } }, count { heavy-atom 50, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }