PC-Compounds ::= { { id { id cid 9571004 }, 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 }, element { cl, o, o, o, 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, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 19, 20, 23, 24, 10, 11, 12, 13, 14, 18, 17, 19, 20, 9, 20, 21, 22, 13, 33, 34, 14, 35, 36, 15, 37, 38, 39, 40, 41, 42, 16, 43, 44, 17, 45, 46, 47, 48, 49, 50, 51, 21, 52, 53, 23, 54, 25, 26, 27, 26, 55, 56, 28, 29, 30, 57, 31, 58, 32, 59, 32, 60 }, order { single, double, double, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 9, ltop -1, lbottom 8, right 22, rtop 23, rbottom 54, 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 }, conformers { { x { { 63669, 10, -4 }, { 2838, 10, -3 }, { 63582, 10, -4 }, { 55579, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 50981, 10, -4 }, { 56859, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 37891, 10, -4 }, { 54071, 10, -4 }, { 40981, 10, -4 }, { 52791, 10, -4 }, { 58669, 10, -4 }, { 63669, 10, -4 }, { 68669, 10, -4 }, { 71759, 10, -4 }, { 63669, 10, -4 }, { 55009, 10, -4 }, { 72329, 10, -4 }, { 55009, 10, -4 }, { 72329, 10, -4 }, { 63669, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 34916, 10, -4 }, { 41629, 10, -4 }, { 46625, 10, -4 }, { 72313, 10, -4 }, { 77656, 10, -4 }, { 4964, 10, -3 }, { 77699, 10, -4 }, { 4964, 10, -3 }, { 77699, 10, -4 } }, y { { -83046, 10, -4 }, { 10259, 10, -4 }, { 10259, 10, -4 }, { -37168, 10, -4 }, { 53046, 10, -4 }, { 73046, 10, -4 }, { 13046, 10, -4 }, { -2342, 10, -4 }, { -10432, 10, -4 }, { 58046, 10, -4 }, { 58046, 10, -4 }, { 43046, 10, -4 }, { 68046, 10, -4 }, { 68046, 10, -4 }, { 38046, 10, -4 }, { 28046, 10, -4 }, { 23046, 10, -4 }, { 83046, 10, -4 }, { 7168, 10, -4 }, { 7168, 10, -4 }, { -2342, 10, -4 }, { -19568, 10, -4 }, { -27658, 10, -4 }, { -43046, 10, -4 }, { -27658, 10, -4 }, { -37168, 10, -4 }, { -53046, 10, -4 }, { -58046, 10, -4 }, { -58046, 10, -4 }, { -68046, 10, -4 }, { -68046, 10, -4 }, { -73046, 10, -4 }, { 5222, 10, -3 }, { 59123, 10, -4 }, { 59123, 10, -4 }, { 5222, 10, -3 }, { 44123, 10, -4 }, { 3722, 10, -3 }, { 6697, 10, -3 }, { 73872, 10, -4 }, { 73872, 10, -4 }, { 6697, 10, -3 }, { 3697, 10, -3 }, { 43872, 10, -4 }, { 29123, 10, -4 }, { 2222, 10, -3 }, { 2197, 10, -3 }, { 28872, 10, -4 }, { 83046, 10, -4 }, { 89246, 10, -4 }, { 83046, 10, -4 }, { -3631, 10, -4 }, { -8508, 10, -4 }, { -20216, 10, -4 }, { -22642, 10, -4 }, { -39084, 10, -4 }, { -54946, 10, -4 }, { -54946, 10, -4 }, { -71146, 10, -4 }, { -71146, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 23, 24, 25, 27, 27, 28, 29, 30, 31 }, aid2 { 23, 24, 25, 26, 26, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 677, 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 0 }, { 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 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 "2021.10.14" }, value binary '00000371E07BB0000400000000000000000000000001624000003C40 0000000000000001C000001E02080000000C06C19824330483000440A802B17310041208002425 001E8801AE0AD88C66B285B73A963920ACCF3388A98788C8F08E04000000000000000800000000 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-[(E)-[5-(4-chlorophenyl)-2-furyl]methyleneamino]-3-[4-(4 -methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione" }, { 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-[(E)-[5-(4-chlorophenyl)-2-furanyl]methylideneamino]-3-[ 4-(4-methyl-1-piperazinyl)butyl]imidazolidine-2,4-dione" }, { 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-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneami no]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione" }, { 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-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[ 4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione" }, { 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-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[ 4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione" }, { 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-[(E)-[5-(4-chlorophenyl)-2-furyl]methyleneamino]-3-[4-(4 -methylpiperazino)butyl]hydantoin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28 -22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,1 0-15,17H2,1H3/b25-16+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MREBEPTUUMTTIA-PCLIKHOPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 32, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "457.1880675" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H28ClN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "458.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)CCCCN2C(=O)CN(C2=O)N=CC3=CC=C(O3)C4=CC=C(C=C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)CCCCN2C(=O)CN(C2=O)/N=C/C3=CC=C(O3)C4=CC=C(C=C4 )Cl" }, { 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 { 726, 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 "457.1880675" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }