PC-Compounds ::= { { id { id cid 70458431 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, element { s, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 34, 35, 36, 36, 36 }, aid2 { 3, 4, 34, 36, 26, 37, 10, 11, 12, 15, 16, 20, 33, 37, 72, 37, 76, 77, 13, 14, 38, 15, 39, 40, 16, 41, 42, 17, 43, 44, 18, 45, 46, 47, 48, 49, 50, 19, 51, 52, 21, 53, 54, 22, 55, 56, 24, 25, 23, 57, 58, 26, 59, 60, 61, 62, 63, 27, 64, 28, 65, 29, 30, 66, 30, 67, 31, 32, 68, 33, 69, 35, 70, 34, 35, 71, 73, 74, 75 }, order { double, double, single, 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, single, single, single, 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, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 13, bottom 14, below 38, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 2866, 10, -3 }, { 71962, 10, -4 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 115263, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 63301, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 132583, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 83176, 10, -4 }, { 87162, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 112708, 10, -4 }, { 108723, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 123923, 10, -4 }, { 109893, 10, -4 }, { 137953, 10, -4 }, { 123923, 10, -4 }, { 137953, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 6001, 10, -3 }, { 49272, 10, -4 } }, y { { 3345, 10, -3 }, { 1845, 10, -3 }, { 2479, 10, -3 }, { 4211, 10, -3 }, { 4345, 10, -3 }, { -3155, 10, -3 }, { -4155, 10, -3 }, { 4345, 10, -3 }, { 5845, 10, -3 }, { -2655, 10, -3 }, { -4155, 10, -3 }, { -2655, 10, -3 }, { -1655, 10, -3 }, { -3155, 10, -3 }, { -4655, 10, -3 }, { -3155, 10, -3 }, { -1155, 10, -3 }, { -4155, 10, -3 }, { -155, 10, -3 }, { -4655, 10, -3 }, { -4655, 10, -3 }, { 345, 10, -3 }, { -5655, 10, -3 }, { -4155, 10, -3 }, { -5655, 10, -3 }, { 1345, 10, -3 }, { -4655, 10, -3 }, { -6155, 10, -3 }, { 1845, 10, -3 }, { -5655, 10, -3 }, { 2845, 10, -3 }, { 1345, 10, -3 }, { 3345, 10, -3 }, { 2845, 10, -3 }, { 1845, 10, -3 }, { 3845, 10, -3 }, { 4845, 10, -3 }, { -3275, 10, -3 }, { -40473, 10, -4 }, { -47376, 10, -4 }, { -218, 10, -2 }, { -218, 10, -2 }, { -17627, 10, -4 }, { -10724, 10, -4 }, { -25724, 10, -4 }, { -32627, 10, -4 }, { -513, 10, -2 }, { -513, 10, -2 }, { -32627, 10, -4 }, { -25724, 10, -4 }, { -10473, 10, -4 }, { -17376, 10, -4 }, { -47376, 10, -4 }, { -40473, 10, -4 }, { -2627, 10, -4 }, { 4276, 10, -4 }, { -40724, 10, -4 }, { -47627, 10, -4 }, { 4527, 10, -4 }, { -2376, 10, -4 }, { -5655, 10, -3 }, { -6275, 10, -3 }, { -5655, 10, -3 }, { -3535, 10, -3 }, { -5965, 10, -3 }, { -4345, 10, -3 }, { -6775, 10, -3 }, { -5965, 10, -3 }, { 3155, 10, -3 }, { 725, 10, -3 }, { 1535, 10, -3 }, { 4655, 10, -3 }, { 43819, 10, -4 }, { 4155, 10, -3 }, { 33081, 10, -4 }, { 6155, 10, -3 }, { 6155, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 20, 20, 24, 25, 27, 28, 29, 29, 31, 32, 33, 34 }, aid2 { 14, 24, 25, 27, 28, 30, 30, 31, 32, 33, 35, 34, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 817, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 13 }, { 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 "2021.05.07" }, value binary '00000371F07BB8004000000000000000000000000000000000003C60 80000000000000014000001E04100000000C2CC1D804B3C183C0000A8802A4525070C20000250A 1008881D0864C8886032E09591942108609402C8C9A71C88C08E10000040000001002000008000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2-methylsulfonyl-5-[6-(4-phenylpiperazin-1-yl)decanoyl]ph enyl]urea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2-methylsulfonyl-5-[1-oxo-6-(4-phenyl-1-piperazinyl)decyl ]phenyl]urea" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2-methylsulfonyl-5-[6-(4-phenylpiperazin-1-yl)decanoyl]ph enyl]urea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2-methylsulfonyl-5-[6-(4-phenylpiperazin-1-yl)decanoyl]ph enyl]urea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[2-methylsulfonyl-5-[6-(4-phenylpiperazin-1-yl)decanoyl] phenyl]urea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2-mesyl-5-[6-(4-phenylpiperazino)decanoyl]phenyl]urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H40N4O4S/c1-3-4-10-23(31-17-19-32(20-18-31)24- 11-6-5-7-12-24)13-8-9-14-26(33)22-15-16-27(37(2,35)36)25(21-22)30-28(29)34/h5- 7,11-12,15-16,21,23H,3-4,8-10,13-14,17-20H2,1-2H3,(H3,29,30,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DTNUXESVTLGAGS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 45, 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 "528.27702694" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H40N4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "528.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC(CCCCC(=O)C1=CC(=C(C=C1)S(=O)(=O)C)NC(=O)N)N2CCN(CC2) C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC(CCCCC(=O)C1=CC(=C(C=C1)S(=O)(=O)C)NC(=O)N)N2CCN(CC2) C3=CC=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 121, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "528.27702694" } }, count { heavy-atom 37, 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 } } }