PC-Compounds ::= { { id { id cid 20936505 }, 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 }, element { s, 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, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 30 }, aid2 { 2, 3, 5, 13, 8, 24, 9, 10, 11, 12, 16, 16, 26, 29, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 14, 17, 15, 18, 20, 21, 39, 23, 19, 40, 22, 41, 22, 24, 42, 43, 44, 45, 46, 47, 48, 25, 49, 27, 28, 50, 28, 51, 29, 52, 53, 30, 54, 55, 56 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, 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 }, conformers { { x { { 45981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 72437, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 79128, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 64347, 10, -4 }, { 45981, 10, -4 }, { 74128, 10, -4 }, { 78195, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 2866, 10, -3 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 59739, 10, -4 }, { 45981, 10, -4 }, { 72531, 10, -4 }, { 80717, 10, -4 }, { 83859, 10, -4 } }, y { { -442, 10, -3 }, { -442, 10, -3 }, { -442, 10, -3 }, { -30353, 10, -4 }, { 558, 10, -3 }, { 2558, 10, -3 }, { 4058, 10, -3 }, { -37784, 10, -4 }, { 1058, 10, -3 }, { 1058, 10, -3 }, { 2058, 10, -3 }, { 2058, 10, -3 }, { -1442, 10, -3 }, { -1942, 10, -3 }, { -1442, 10, -3 }, { 3558, 10, -3 }, { -1942, 10, -3 }, { -2942, 10, -3 }, { -2942, 10, -3 }, { -1942, 10, -3 }, { -442, 10, -3 }, { -3442, 10, -3 }, { 4058, 10, -3 }, { -3442, 10, -3 }, { 5058, 10, -3 }, { 5058, 10, -3 }, { -44365, 10, -4 }, { 5558, 10, -3 }, { -46444, 10, -4 }, { -5558, 10, -3 }, { 4754, 10, -4 }, { 11656, 10, -4 }, { 11656, 10, -4 }, { 4754, 10, -4 }, { 19503, 10, -4 }, { 26406, 10, -4 }, { 26406, 10, -4 }, { 19503, 10, -4 }, { -2062, 10, -3 }, { -1632, 10, -3 }, { -3252, 10, -3 }, { -14051, 10, -4 }, { -2252, 10, -3 }, { -2479, 10, -3 }, { -442, 10, -3 }, { 178, 10, -3 }, { -442, 10, -3 }, { -4062, 10, -3 }, { 3748, 10, -3 }, { 5368, 10, -3 }, { 5368, 10, -3 }, { -48514, 10, -4 }, { 6178, 10, -3 }, { -58102, 10, -4 }, { -61244, 10, -4 }, { -53058, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 7, 8, 13, 13, 14, 16, 17, 18, 19, 23, 24, 25, 26, 27 }, aid2 { 8, 24, 16, 26, 29, 14, 17, 18, 23, 19, 22, 22, 25, 27, 28, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 66, 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 "2021.05.07" }, value ival 7 }, { 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 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 "2021.05.07" }, value binary '00000371E07BB0004000000000000000000000000001600000003C58 8000000000000001F000001E04044000000D0CC1DE043FB593181002A903B6776670C280393522 2029D8393E6CDA8866FAC09D939431886EC01BC8C9E798C8F08EC0000080000400008000010000 080000000000000000'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 "5-[4-isopropyl-3-[4-(2-pyridyl)piperazin-1-yl]sulfonyl-phe nyl]-3-methyl-isoxazole" }, { 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-methyl-5-[4-propan-2-yl-3-[[4-(2-pyridinyl)-1-piperaziny l]sulfonyl]phenyl]isoxazole" }, { 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 "3-methyl-5-[4-propan-2-yl-3-(4-pyridin-2-ylpiperazin-1-yl) sulfonylphenyl]-1,2-oxazole" }, { 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 "3-methyl-5-[4-propan-2-yl-3-(4-pyridin-2-ylpiperazin-1-yl) sulfonylphenyl]-1,2-oxazole" }, { 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 "3-methyl-5-[4-propan-2-yl-3-(4-pyridin-2-ylpiperazin-1-yl) sulfonyl-phenyl]-1,2-oxazole" }, { 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 "5-[4-isopropyl-3-[4-(2-pyridyl)piperazino]sulfonyl-phenyl] -3-methyl-isoxazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H26N4O3S/c1-16(2)19-8-7-18(20-14-17(3)24-29-20 )15-21(19)30(27,28)26-12-10-25(11-13-26)22-6-4-5-9-23-22/h4-9,14-16H,10-13H2,1 -3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XPSFDKNRXVAPLK-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 { 36, 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 "426.17256188" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H26N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "426.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NOC(=C1)C2=CC(=C(C=C2)C(C)C)S(=O)(=O)N3CCN(CC3)C4=CC=C C=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NOC(=C1)C2=CC(=C(C=C2)C(C)C)S(=O)(=O)N3CCN(CC3)C4=CC=C C=N4" }, { 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 { 879, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "426.17256188" } }, count { heavy-atom 30, 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 } } }