PC-Compounds ::= { { id { id cid 24686863 }, 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 }, element { cl, s, o, o, o, o, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 23, 3, 4, 10, 17, 16, 18, 24, 26, 27, 24, 30, 33, 12, 13, 14, 15, 16, 14, 35, 36, 15, 37, 38, 39, 40, 41, 42, 18, 19, 20, 43, 44, 21, 45, 22, 46, 23, 47, 23, 48, 25, 26, 49, 50, 51, 52, 28, 29, 31, 53, 32, 54, 31, 32, 55, 56, 34, 57, 58, 59, 60, 61 }, order { single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 } }, 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 }, conformers { { x { { 3, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 90622, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 73301, 10, -4 }, { 81962, 10, -4 }, { 73301, 10, -4 }, { 81962, 10, -4 }, { 90622, 10, -4 }, { 99282, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 452, 10, -2 }, { 41215, 10, -4 }, { 58101, 10, -4 }, { 62087, 10, -4 }, { 59272, 10, -4 }, { 73301, 10, -4 }, { 73301, 10, -4 }, { 87331, 10, -4 }, { 88501, 10, -4 }, { 84516, 10, -4 }, { 102382, 10, -4 }, { 104651, 10, -4 }, { 96182, 10, -4 } }, y { { -8, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { 5, 10, -1 }, { 15, 10, -1 }, { 45, 10, -1 }, { 15, 10, -1 }, { 65, 10, -1 }, { -3, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { -0, 10, 0 }, { -5, 10, 0 }, { 5, 10, -1 }, { -55, 10, -1 }, { -55, 10, -1 }, { -65, 10, -1 }, { -65, 10, -1 }, { -7, 10, 0 }, { 2, 10, 0 }, { 3, 10, 0 }, { 35, 10, -1 }, { 5, 10, 0 }, { 6, 10, 0 }, { 45, 10, -1 }, { 6, 10, 0 }, { 65, 10, -1 }, { 5, 10, 0 }, { 75, 10, -1 }, { 8, 10, 0 }, { -23923, 10, -4 }, { -30826, 10, -4 }, { -30826, 10, -4 }, { -23923, 10, -4 }, { -9174, 10, -4 }, { -16077, 10, -4 }, { -16077, 10, -4 }, { -9174, 10, -4 }, { -826, 10, -4 }, { 6077, 10, -4 }, { -519, 10, -2 }, { -519, 10, -2 }, { -681, 10, -2 }, { -681, 10, -2 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { 29174, 10, -4 }, { 36077, 10, -4 }, { 631, 10, -2 }, { 388, 10, -2 }, { 712, 10, -2 }, { 469, 10, -2 }, { 80826, 10, -4 }, { 73923, 10, -4 }, { 74631, 10, -4 }, { 831, 10, -2 }, { 85369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 19, 20, 21, 22, 27, 27, 28, 29, 30, 30 }, aid2 { 19, 20, 21, 22, 23, 23, 28, 29, 31, 32, 31, 32 } } } } } }, 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 { 752, 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 8 }, { 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 0 }, { 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 11 }, { 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 '00000371E07B38004400000000000000000000000000000000003C60 80000000000000014000001E06004000000806E1D026320F83000402880021D218724208102025 000888194E0A880E662685331E933820A5E61198A807C040000001020000000000000204000000 000000000000000000'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-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxo-ethyl] 3-(4-ethoxyphenoxy)propanoate" }, { 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 "3-(4-ethoxyphenoxy)propanoic acid [2-[4-(4-chlorophenyl)sulfonyl-1-piperazinyl]-2-oxoethyl] ester" }, { 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-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate" }, { 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-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate" }, { 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 "[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxidanylid ene-ethyl] 3-(4-ethoxyphenoxy)propanoate" }, { 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 "3-(4-ethoxyphenoxy)propionic acid [2-[4-(4-chlorophenyl)sulfonylpiperazino]-2-keto-ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H27ClN2O7S/c1-2-31-19-5-7-20(8-6-19)32-16-11-2 3(28)33-17-22(27)25-12-14-26(15-13-25)34(29,30)21-9-3-18(24)4-10-21/h3-10H,2,1 1-17H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LGWBYGSBDPFLKJ-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 { 28, 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 "510.1227501" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H27ClN2O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "511.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=C(C=C1)OCCC(=O)OCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C( C=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=C(C=C1)OCCC(=O)OCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C( C=C3)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 111, 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 "510.1227501" } }, count { heavy-atom 34, 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 } } }