PC-Compounds ::= { { id { id cid 55929031 }, 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 }, element { cl, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 17, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 23, 14, 16, 18, 9, 10, 13, 11, 12, 14, 15, 18, 41, 16, 22, 44, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 16, 36, 37, 15, 38, 39, 18, 19, 20, 40, 21, 42, 43, 45, 46, 47, 48, 49, 50, 23, 24, 25, 26, 51, 27, 52, 27, 53, 54 }, order { single, double, double, 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, 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 17, above 18, top 19, bottom 20, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 49272, 10, -4 }, { 3422, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 } }, y { { 3, 10, 0 }, { -2, 10, 0 }, { 25, 10, -1 }, { -3, 10, 0 }, { 15, 10, -1 }, { -5, 10, -1 }, { -3, 10, 0 }, { 4, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { -0, 10, 0 }, { -0, 10, 0 }, { 25, 10, -1 }, { -15, 10, -1 }, { -2, 10, 0 }, { 3, 10, 0 }, { -45, 10, -1 }, { -35, 10, -1 }, { -5, 10, 0 }, { -5, 10, 0 }, { -6, 10, 0 }, { 45, 10, -1 }, { 4, 10, 0 }, { 55, 10, -1 }, { 45, 10, -1 }, { 6, 10, 0 }, { 55, 10, -1 }, { 8923, 10, -4 }, { 15826, 10, -4 }, { 15826, 10, -4 }, { 8923, 10, -4 }, { -5826, 10, -4 }, { 1077, 10, -4 }, { 1077, 10, -4 }, { -5826, 10, -4 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { -14174, 10, -4 }, { -21077, 10, -4 }, { -512, 10, -2 }, { -331, 10, -2 }, { -44174, 10, -4 }, { -51077, 10, -4 }, { 431, 10, -2 }, { -55369, 10, -4 }, { -531, 10, -2 }, { -44631, 10, -4 }, { -6, 10, 0 }, { -662, 10, -2 }, { -6, 10, 0 }, { 581, 10, -2 }, { 419, 10, -2 }, { 662, 10, -2 }, { 581, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 22, 22, 23, 24, 25, 26 }, aid2 { 20, 23, 24, 25, 26, 27, 27 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 523, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB0000400000000000000000000000000000000003C40 00000000000000010000001E02100000000D0AC1902432C083C000008800255250008200002107 00088881886688086032C193B1D42008609600C8C8071000000800000000000000100000000000 000020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[4-[2-(2-chloroanilino)-2-oxo-ethyl]piperazin-1-yl]-2 -oxo-ethyl]-2-methyl-butanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[4-[2-(2-chloroanilino)-2-oxoethyl]-1-piperazinyl]-2- oxoethyl]-2-methylbutanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1 -yl]-2-oxoethyl]-2-methylbutanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-2- oxoethyl]-2-methylbutanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[4-[2-[(2-chlorophenyl)amino]-2-oxidanylidene-ethyl]p iperazin-1-yl]-2-oxidanylidene-ethyl]-2-methyl-butanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[4-[2-(2-chloroanilino)-2-keto-ethyl]piperazino]-2-ke to-ethyl]-2-methyl-butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H27ClN4O3/c1-3-14(2)19(27)21-12-18(26)24-10-8- 23(9-11-24)13-17(25)22-16-7-5-4-6-15(16)20/h4-7,14H,3,8-13H2,1-2H3,(H,21,27)(H ,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SAWFJVBXMITNRT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 18, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "394.1771684" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H27ClN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "394.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C)C(=O)NCC(=O)N1CCN(CC1)CC(=O)NC2=CC=CC=C2Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C)C(=O)NCC(=O)N1CCN(CC1)CC(=O)NC2=CC=CC=C2Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 818, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "394.1771684" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }