PC-Compounds ::= { { id { id cid 16298248 }, 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 }, element { s, o, 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, 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, 1, 1, 1, 2, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 3, 4, 8, 24, 14, 29, 32, 9, 10, 13, 11, 12, 14, 28, 54, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 15, 41, 42, 16, 17, 18, 19, 20, 21, 22, 23, 43, 25, 44, 26, 45, 27, 46, 47, 48, 49, 27, 50, 25, 26, 51, 52, 53, 29, 55, 56, 30, 31, 57, 32, 58, 59 }, order { double, double, 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, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, 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, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 71962, 10, -4 }, { 80622, 10, -4 }, { 81962, 10, -4 }, { 61962, 10, -4 }, { 72532, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 88712, 10, -4 }, { 85622, 10, -4 }, { 75622, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 5135, 10, -3 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5135, 10, -3 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 3732, 10, -3 }, { 66592, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 94608, 10, -4 }, { 89266, 10, -4 }, { 71978, 10, -4 } }, y { { 24806, 10, -4 }, { -20194, 10, -4 }, { 24806, 10, -4 }, { 24806, 10, -4 }, { 55684, 10, -4 }, { -30194, 10, -4 }, { -20194, 10, -4 }, { 34806, 10, -4 }, { -35194, 10, -4 }, { -20194, 10, -4 }, { -30194, 10, -4 }, { -15194, 10, -4 }, { -35194, 10, -4 }, { -15194, 10, -4 }, { -45194, 10, -4 }, { -5194, 10, -4 }, { -50194, 10, -4 }, { -50194, 10, -4 }, { -194, 10, -4 }, { -194, 10, -4 }, { -60194, 10, -4 }, { -45194, 10, -4 }, { -60194, 10, -4 }, { 14806, 10, -4 }, { 9806, 10, -4 }, { 9806, 10, -4 }, { -65194, 10, -4 }, { 39806, 10, -4 }, { 49806, 10, -4 }, { 55684, 10, -4 }, { 65194, 10, -4 }, { 65194, 10, -4 }, { -39944, 10, -4 }, { -39944, 10, -4 }, { -14368, 10, -4 }, { -21271, 10, -4 }, { -3602, 10, -3 }, { -29118, 10, -4 }, { -10445, 10, -4 }, { -10445, 10, -4 }, { -29368, 10, -4 }, { -36271, 10, -4 }, { -47094, 10, -4 }, { -3294, 10, -4 }, { -3294, 10, -4 }, { -63294, 10, -4 }, { -39825, 10, -4 }, { -42094, 10, -4 }, { -50564, 10, -4 }, { -63294, 10, -4 }, { 12906, 10, -4 }, { 12906, 10, -4 }, { -71394, 10, -4 }, { 37906, 10, -4 }, { 3398, 10, -3 }, { 40882, 10, -4 }, { 53768, 10, -4 }, { 7021, 10, -3 }, { 7021, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 15, 15, 16, 16, 17, 18, 19, 20, 21, 23, 24, 24, 29, 30, 31 }, aid2 { 29, 32, 17, 18, 19, 20, 21, 23, 25, 26, 27, 27, 25, 26, 30, 31, 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 { 709, 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 7 }, { 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 '00000371E07B38004000000000000000000000000001200000003C60 8000000000000001D000001E04104000000C04E1D8063205834004428802A9529070C208102420 000888998E0CC80E663284B51B973928E4C61188A9879899808E90000000001000002000000000 200000000000000000'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 "N-(2-furylmethyl)-4-[4-(o-tolylmethyl)piperazine-1-carbony l]benzenesulfonamide" }, { 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 "N-(2-furanylmethyl)-4-[[4-[(2-methylphenyl)methyl]-1-piper azinyl]-oxomethyl]benzenesulfonamide" }, { 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 "N-(furan-2-ylmethyl)-4-[4-[(2-methylphenyl)methyl]p iperazine-1-carbonyl]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 "N-(furan-2-ylmethyl)-4-[4-[(2-methylphenyl)methyl]piperazi ne-1-carbonyl]benzenesulfonamide" }, { 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 "N-(furan-2-ylmethyl)-4-[4-[(2-methylphenyl)methyl]piperazi n-1-yl]carbonyl-benzenesulfonamide" }, { 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 "N-(2-furfuryl)-4-[4-(2-methylbenzyl)piperazine-1-carbonyl] benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H27N3O4S/c1-19-5-2-3-6-21(19)18-26-12-14-27(15 -13-26)24(28)20-8-10-23(11-9-20)32(29,30)25-17-22-7-4-16-31-22/h2-11,16,25H,12 -15,17-18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XDSJMFMZSDARMP-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 { 26, 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 "453.17222752" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H27N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "453.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=CC=C1CN2CCN(CC2)C(=O)C3=CC=C(C=C3)S(=O)(=O)NCC4=CC= CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=CC=C1CN2CCN(CC2)C(=O)C3=CC=C(C=C3)S(=O)(=O)NCC4=CC= CO4" }, { 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 { 912, 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 "453.17222752" } }, count { heavy-atom 32, 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 } } }