PC-Compounds ::= { { id { id cid 3248571 }, 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 }, element { i, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 26, 4, 5, 8, 20, 16, 21, 9, 10, 13, 11, 12, 14, 17, 41, 11, 27, 28, 12, 29, 30, 31, 32, 33, 34, 15, 16, 35, 36, 37, 17, 38, 18, 19, 19, 39, 40, 22, 23, 42, 43, 44, 24, 45, 25, 46, 26, 47, 26, 48 }, order { single, 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, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { 63301, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 73301, 10, -4 }, { 53301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 68671, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 } }, y { { -55, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { 25, 10, -1 }, { 45, 10, -1 }, { -5, 10, -1 }, { 3, 10, 0 }, { 3, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 15, 10, -1 }, { 55, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -5, 10, -1 }, { -25, 10, -1 }, { 1, 10, 0 }, { -3, 10, 0 }, { -3, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { -45, 10, -1 }, { 31077, 10, -4 }, { 24174, 10, -4 }, { 24174, 10, -4 }, { 31077, 10, -4 }, { 45826, 10, -4 }, { 38923, 10, -4 }, { 38923, 10, -4 }, { 45826, 10, -4 }, { 55, 10, -1 }, { 612, 10, -2 }, { 55, 10, -1 }, { 131, 10, -2 }, { -31, 10, -2 }, { -112, 10, -2 }, { -19, 10, -2 }, { 15369, 10, -4 }, { 69, 10, -2 }, { 4631, 10, -4 }, { -269, 10, -2 }, { -269, 10, -2 }, { -431, 10, -2 }, { -431, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 15, 16, 17, 18, 20, 20, 22, 23, 24, 25 }, aid2 { 15, 16, 17, 18, 19, 19, 22, 23, 24, 25, 26, 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 { 54, 10, 1 } }, { 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 '00000371E07B30004002000000000000000000000000000000003C60 80000000000000014000001E0430400000080CC3D00632C783400402800024424070C208102122 000888180F6C880E6622C4F1DB95302864D011D8E807B040000000400000040010000080000008 002000000000000000'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 "4-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benze nesulfonamide" }, { 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 "4-iodo-N-[4-methoxy-3-(4-methyl-1-piperazinyl)phenyl]benze nesulfonamide" }, { 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 "4-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)pheny l]benzenesulfonamide" }, { 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 "4-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benze nesulfonamide" }, { 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 "4-iodanyl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]be nzenesulfonamide" }, { 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 "4-iodo-N-[4-methoxy-3-(4-methylpiperazino)phenyl]benzenesu lfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H22IN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8- 18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BDHMSYNBSBZCAF-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "487.04266" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H22IN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "487.4" }, { 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)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)I)OC" }, { 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)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)I)OC" }, { 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 { 703, 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 "487.04266" } }, count { heavy-atom 26, 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 } } }