PC-Compounds ::= { { id { id cid 3232217 }, 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 }, 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, 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, 2, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 3, 4, 8, 19, 25, 26, 24, 13, 14, 16, 15, 24, 45, 22, 23, 24, 27, 58, 11, 12, 15, 34, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 43, 44, 17, 18, 20, 46, 21, 47, 20, 21, 48, 49, 25, 50, 51, 26, 52, 53, 54, 55, 56, 57, 28, 29, 30, 31, 32, 59, 33, 60, 61, 62, 63, 33, 64, 65 }, order { double, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, 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, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 54641, 10, -4 }, { 54641, 10, -4 }, { 64641, 10, -4 }, { 44641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 6001, 10, -3 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5135, 10, -3 }, { 3732, 10, -3 } }, y { { 45, 10, -1 }, { 75, 10, -1 }, { 45, 10, -1 }, { 45, 10, -1 }, { -45, 10, -1 }, { 5, 10, -1 }, { -3, 10, 0 }, { 55, 10, -1 }, { -45, 10, -1 }, { -15, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -0, 10, 0 }, { -0, 10, 0 }, { -25, 10, -1 }, { 15, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 3, 10, 0 }, { 3, 10, 0 }, { 6, 10, 0 }, { 6, 10, 0 }, { -4, 10, 0 }, { 7, 10, 0 }, { 7, 10, 0 }, { -55, 10, -1 }, { -6, 10, 0 }, { -6, 10, 0 }, { -7, 10, 0 }, { -55, 10, -1 }, { -7, 10, 0 }, { -75, 10, -1 }, { -181, 10, -2 }, { -8923, 10, -4 }, { -15826, 10, -4 }, { -15826, 10, -4 }, { -8923, 10, -4 }, { 5826, 10, -4 }, { -1077, 10, -4 }, { -1077, 10, -4 }, { 5826, 10, -4 }, { -30826, 10, -4 }, { -23923, 10, -4 }, { -269, 10, -2 }, { 169, 10, -2 }, { 169, 10, -2 }, { 331, 10, -2 }, { 331, 10, -2 }, { 54174, 10, -4 }, { 61077, 10, -4 }, { 61077, 10, -4 }, { 54174, 10, -4 }, { 68923, 10, -4 }, { 75826, 10, -4 }, { 75826, 10, -4 }, { 68923, 10, -4 }, { -419, 10, -2 }, { -569, 10, -2 }, { -731, 10, -2 }, { -49631, 10, -4 }, { -519, 10, -2 }, { -60369, 10, -4 }, { -731, 10, -2 }, { -812, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 18, 19, 19, 27, 27, 28, 29, 30, 32 }, aid2 { 17, 18, 20, 21, 20, 21, 28, 29, 30, 32, 33, 33 } } } } } }, 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 { 721, 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 2 }, { 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 6 }, { 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 '00000371F07BB8004000000000000000000000000000000000003C78 81000000000000014000001E04104000000D08E1D80633C183C00402880224425070C200102102 000888980864888A2022C09191872008689602D8C8271080000E00040000000200000008000000 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 "1-[[1-(4-morpholinosulfonylphenyl)-4-piperidyl]methyl]-3-( o-tolyl)urea" }, { 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-(2-methylphenyl)-3-[[1-[4-(4-morpholinylsulfonyl)phenyl] -4-piperidinyl]methyl]urea" }, { 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-(2-methylphenyl)-3-[[1-(4-morpholin-4-ylsulfonylphenyl)p iperidin-4-yl]methyl]urea" }, { 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-(2-methylphenyl)-3-[[1-(4-morpholin-4-ylsulfonylphenyl)p iperidin-4-yl]methyl]urea" }, { 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-(2-methylphenyl)-3-[[1-(4-morpholin-4-ylsulfonylphenyl)p iperidin-4-yl]methyl]urea" }, { 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-[[1-(4-morpholinosulfonylphenyl)-4-piperidyl]methyl]-3-( o-tolyl)urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H32N4O4S/c1-19-4-2-3-5-23(19)26-24(29)25-18-20 -10-12-27(13-11-20)21-6-8-22(9-7-21)33(30,31)28-14-16-32-17-15-28/h2-9,20H,10- 18H2,1H3,(H2,25,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NSTWEYFATCCURH-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 "472.21442669" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H32N4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "472.6" }, { 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=C1NC(=O)NCC2CCN(CC2)C3=CC=C(C=C3)S(=O)(=O)N4CCOC C4" }, { 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=C1NC(=O)NCC2CCN(CC2)C3=CC=C(C=C3)S(=O)(=O)N4CCOC C4" }, { 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 { 994, 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 "472.21442669" } }, count { heavy-atom 33, 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 } } }