PC-Compounds ::= { { id { id cid 24982438 }, 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 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 29, 20, 21, 19, 7, 8, 11, 9, 10, 12, 16, 19, 47, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 13, 14, 38, 39, 40, 15, 41, 17, 42, 16, 18, 17, 43, 44, 45, 46, 20, 22, 23, 24, 23, 48, 49, 25, 26, 27, 50, 28, 51, 29, 52, 29, 53 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 74492, 10, -4 }, { 54071, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 50981, 10, -4 }, { 37891, 10, -4 }, { 40981, 10, -4 }, { 56859, 10, -4 }, { 66804, 10, -4 }, { 52791, 10, -4 }, { 72682, 10, -4 }, { 58669, 10, -4 }, { 68614, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 31951, 10, -4 }, { 31994, 10, -4 }, { 37336, 10, -4 }, { 69326, 10, -4 }, { 46625, 10, -4 }, { 78848, 10, -4 }, { 56147, 10, -4 } }, y { { 66374, 10, -4 }, { 24503, 10, -4 }, { 3625, 10, -4 }, { -36374, 10, -4 }, { -56374, 10, -4 }, { 3625, 10, -4 }, { -41374, 10, -4 }, { -41374, 10, -4 }, { -51374, 10, -4 }, { -51374, 10, -4 }, { -26374, 10, -4 }, { -66374, 10, -4 }, { -21374, 10, -4 }, { -21374, 10, -4 }, { -11374, 10, -4 }, { -6375, 10, -4 }, { -11374, 10, -4 }, { -6375, 10, -4 }, { 8625, 10, -4 }, { 18626, 10, -4 }, { 34014, 10, -4 }, { 24503, 10, -4 }, { 34014, 10, -4 }, { 42104, 10, -4 }, { 41059, 10, -4 }, { 5124, 10, -3 }, { 49149, 10, -4 }, { 5933, 10, -3 }, { 58284, 10, -4 }, { -42451, 10, -4 }, { -35548, 10, -4 }, { -35548, 10, -4 }, { -42451, 10, -4 }, { -57201, 10, -4 }, { -50298, 10, -4 }, { -50298, 10, -4 }, { -57201, 10, -4 }, { -66374, 10, -4 }, { -72574, 10, -4 }, { -66374, 10, -4 }, { -24474, 10, -4 }, { -24474, 10, -4 }, { -8275, 10, -4 }, { -1005, 10, -4 }, { -3275, 10, -4 }, { -11744, 10, -4 }, { 6725, 10, -4 }, { 22587, 10, -4 }, { 3903, 10, -3 }, { 35395, 10, -4 }, { 51888, 10, -4 }, { 48501, 10, -4 }, { 64994, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 11, 11, 13, 14, 15, 16, 20, 21, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 20, 21, 13, 14, 15, 17, 16, 17, 22, 23, 23, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 546, 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 4 }, { 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 4 }, { 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 '00000371E07B30000400000000000000000000000001200000003C60 8000000000000001D000001E02100000000C0EC1982432C483C004408802A55250028208002527 00088801CE6EC80E6632C5B7BF973928E4D411D8E98798DFF2EE04008040000200000801008000 040000000000000000'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 "5-(4-chlorophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)p henyl]furan-2-carboxamide" }, { 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 "5-(4-chlorophenyl)-N-[2-methyl-4-(4-methyl-1-piperazinyl)p henyl]-2-furancarboxamide" }, { 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 "5-(4-chlorophenyl)-N-[2-methyl-4-(4-methylpiperazin -1-yl)phenyl]furan-2-carboxamide" }, { 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 "5-(4-chlorophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)p henyl]furan-2-carboxamide" }, { 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 "5-(4-chlorophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)p henyl]furan-2-carboxamide" }, { 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 "5-(4-chlorophenyl)-N-[2-methyl-4-(4-methylpiperazino)pheny l]-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H24ClN3O2/c1-16-15-19(27-13-11-26(2)12-14-27)7 -8-20(16)25-23(28)22-10-9-21(29-22)17-3-5-18(24)6-4-17/h3-10,15H,11-14H2,1-2H3 ,(H,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PKMGMNUTKUDDHG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 47, 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 "409.1557047" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H24ClN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "409.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=CC(=C1)N2CCN(CC2)C)NC(=O)C3=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 "CC1=C(C=CC(=C1)N2CCN(CC2)C)NC(=O)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 { 487, 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 "409.1557047" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }