PC-Compounds ::= { { id { id cid 68117674 }, 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 }, element { o, o, o, 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, 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, h, h } }, bonds { aid1 { 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 }, aid2 { 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 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 14, lbottom 47, right 22, rtop 21, rbottom 50, parity any, 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 }, conformers { { x { { 1403, 10, -3 }, { 100632, 10, -4 }, { 91972, 10, -4 }, { 53001, 10, -4 }, { 53001, 10, -4 }, { 74651, 10, -4 }, { 4434, 10, -3 }, { 61661, 10, -4 }, { 4434, 10, -3 }, { 61661, 10, -4 }, { 53001, 10, -4 }, { 53001, 10, -4 }, { 4434, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 83312, 10, -4 }, { 74651, 10, -4 }, { 83312, 10, -4 }, { 91972, 10, -4 }, { 5369, 10, -4 }, { 38235, 10, -4 }, { 4222, 10, -3 }, { 63782, 10, -4 }, { 67767, 10, -4 }, { 4222, 10, -3 }, { 38235, 10, -4 }, { 67767, 10, -4 }, { 63782, 10, -4 }, { 55121, 10, -4 }, { 59107, 10, -4 }, { 59201, 10, -4 }, { 53001, 10, -4 }, { 46801, 10, -4 }, { 41241, 10, -4 }, { 38971, 10, -4 }, { 4744, 10, -3 }, { 3135, 10, -3 }, { 4538, 10, -3 }, { 48671, 10, -4 }, { 1732, 10, -3 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 60622, 10, -4 }, { 74651, 10, -4 }, { 88681, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 106002, 10, -4 } }, y { { 62, 10, -2 }, { 362, 10, -2 }, { 512, 10, -2 }, { 91569, 10, -4 }, { 111569, 10, -4 }, { 212, 10, -2 }, { 96569, 10, -4 }, { 96569, 10, -4 }, { 106569, 10, -4 }, { 106569, 10, -4 }, { 81569, 10, -4 }, { 121569, 10, -4 }, { 76569, 10, -4 }, { 212, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 412, 10, -2 }, { 262, 10, -2 }, { 412, 10, -2 }, { 112, 10, -2 }, { 97646, 10, -4 }, { 90743, 10, -4 }, { 90743, 10, -4 }, { 97646, 10, -4 }, { 112395, 10, -4 }, { 105493, 10, -4 }, { 105493, 10, -4 }, { 112395, 10, -4 }, { 75743, 10, -4 }, { 82646, 10, -4 }, { 121569, 10, -4 }, { 127769, 10, -4 }, { 121569, 10, -4 }, { 81939, 10, -4 }, { 73469, 10, -4 }, { 712, 10, -2 }, { 324, 10, -2 }, { 81, 10, -2 }, { 324, 10, -2 }, { 243, 10, -2 }, { 0, 10, 0 }, { 15, 10, -1 }, { 393, 10, -2 }, { 474, 10, -2 }, { 231, 10, -2 }, { 16569, 10, -4 }, { 143, 10, -2 }, { 5831, 10, -4 }, { 393, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 14, 14, 15, 16, 17, 18, 18, 21, 23, 24, 24 }, aid2 { 21, 26, 15, 16, 19, 20, 22, 19, 20, 23, 25, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 396, 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 "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B30000000000000000000000000000000000000003C58 8000000000000001C000001E00000800000C0CC19E063E8E93081600A80334F74C008288203522 2008D8213E6CD80C66FAC4B59B9471A866C011C8F9C798D9031E20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-ethyl-4-methyl-piperazine;6-[2-(4-methoxyphenyl)vinyl]py ridine-3-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-ethyl-4-methylpiperazine;6-[2-(4-methoxyphenyl)ethenyl]- 3-pyridinecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-ethyl-4-methylpiperazine;6-[2-(4-methoxyphenyl)ethenyl]p yridine-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-ethyl-4-methylpiperazine;6-[2-(4-methoxyphenyl)ethenyl]p yridine-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-ethyl-4-methyl-piperazine;6-[2-(4-methoxyphenyl)ethenyl] pyridine-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-ethyl-4-methyl-piperazine;6-[2-(4-methoxyphenyl)vinyl]ni cotinic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "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" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OFYQKMURAZSAAK-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "383.22089180" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H29N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "383.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)C.COC1=CC=C(C=C1)C=CC2=NC=C(C=C2)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)C.COC1=CC=C(C=C1)C=CC2=NC=C(C=C2)C(=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 "2021.10.14" }, value fval { 659, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "383.22089180" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 2, tautomers -1 } } }