PC-Compounds ::= { { id { id cid 57615018 }, 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 }, element { cl, s, o, o, o, o, n, 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, 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, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 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, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 32, 33, 34, 34, 35, 35 }, aid2 { 36, 33, 36, 20, 10, 32, 6, 11, 64, 15, 16, 17, 12, 20, 47, 21, 22, 25, 28, 29, 61, 13, 14, 37, 15, 38, 39, 16, 40, 41, 42, 43, 44, 45, 18, 19, 46, 48, 49, 50, 51, 52, 53, 21, 23, 24, 26, 24, 54, 27, 28, 55, 56, 30, 57, 29, 58, 31, 30, 59, 32, 60, 33, 34, 35, 62, 36, 63 }, order { single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 30108, 10, -4 }, { 46733, 10, -4 }, { 98969, 10, -4 }, { 68006, 10, -4 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 83969, 10, -4 }, { 98969, 10, -4 }, { 78133, 10, -4 }, { 76657, 10, -4 }, { 4269, 10, -3 }, { 93969, 10, -4 }, { 83969, 10, -4 }, { 98969, 10, -4 }, { 78969, 10, -4 }, { 93969, 10, -4 }, { 78969, 10, -4 }, { 83969, 10, -4 }, { 68969, 10, -4 }, { 93969, 10, -4 }, { 83969, 10, -4 }, { 68671, 10, -4 }, { 78133, 10, -4 }, { 68671, 10, -4 }, { 8124, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 74561, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 64614, 10, -4 }, { 60562, 10, -4 }, { 50785, 10, -4 }, { 43342, 10, -4 }, { 3469, 10, -3 }, { 36786, 10, -4 }, { 100169, 10, -4 }, { 78143, 10, -4 }, { 85046, 10, -4 }, { 103718, 10, -4 }, { 103718, 10, -4 }, { 74219, 10, -4 }, { 74219, 10, -4 }, { 99795, 10, -4 }, { 92892, 10, -4 }, { 75869, 10, -4 }, { 105169, 10, -4 }, { 89338, 10, -4 }, { 87069, 10, -4 }, { 786, 10, -2 }, { 68969, 10, -4 }, { 62769, 10, -4 }, { 68969, 10, -4 }, { 80059, 10, -4 }, { 85065, 10, -4 }, { 86709, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 61505, 10, -4 }, { 4269, 10, -3 }, { 43979, 10, -4 }, { 29022, 10, -4 }, { 2, 10, 0 } }, y { { -51363, 10, -4 }, { -44948, 10, -4 }, { -9259, 10, -4 }, { -40387, 10, -4 }, { 4401, 10, -4 }, { 9401, 10, -4 }, { 34042, 10, -4 }, { 8061, 10, -4 }, { -8646, 10, -4 }, { -35372, 10, -4 }, { 9401, 10, -4 }, { 16722, 10, -4 }, { 16722, 10, -4 }, { 25382, 10, -4 }, { 25382, 10, -4 }, { 34042, 10, -4 }, { 42702, 10, -4 }, { 51363, 10, -4 }, { 42702, 10, -4 }, { -599, 10, -4 }, { -599, 10, -4 }, { -5599, 10, -4 }, { 7448, 10, -4 }, { 4401, 10, -4 }, { -18152, 10, -4 }, { -10599, 10, -4 }, { 9401, 10, -4 }, { -25595, 10, -4 }, { 4401, 10, -4 }, { -5599, 10, -4 }, { -24566, 10, -4 }, { -33709, 10, -4 }, { -35805, 10, -4 }, { -29127, 10, -4 }, { -34142, 10, -4 }, { -43919, 10, -4 }, { 16722, 10, -4 }, { 14601, 10, -4 }, { 10616, 10, -4 }, { 21396, 10, -4 }, { 29367, 10, -4 }, { 29367, 10, -4 }, { 21396, 10, -4 }, { 36162, 10, -4 }, { 40148, 10, -4 }, { 37333, 10, -4 }, { 8061, 10, -4 }, { 48262, 10, -4 }, { 56732, 10, -4 }, { 54462, 10, -4 }, { 48902, 10, -4 }, { 42702, 10, -4 }, { 36502, 10, -4 }, { 13342, 10, -4 }, { -23031, 10, -4 }, { -15231, 10, -4 }, { -16799, 10, -4 }, { 15601, 10, -4 }, { -8699, 10, -4 }, { -19202, 10, -4 }, { 15601, 10, -4 }, { -2296, 10, -3 }, { -3163, 10, -3 }, { 6301, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 9, 9, 10, 21, 22, 22, 23, 24, 26, 27, 28, 29, 31, 33, 34, 35 }, aid2 { 33, 36, 10, 32, 21, 22, 28, 23, 24, 26, 24, 27, 30, 29, 31, 30, 32, 34, 35, 36 } } } } } }, 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 { 745, 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 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { 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 8 }, { 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 '00000371E07BB800440000000000000000000000000162C480003C40 0000000000005801FE00001E06140C00000C2EC1DE2432C5F3DC1008AD03A57256008380A0272F 3068D8B9BE6EDA0866FAE1D7B394318866D619E8C9C7BC89809E00008040000200000001008000 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-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-(hydrope roxyamino)-N-(1-isopropyl-4-piperidyl)indole-2-carboxamide" }, { 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-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-5-(hydr operoxyamino)-N-(1-propan-2-yl-4-piperidinyl)-2-indolecarboxamide" }, { 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-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(h ydroperoxyamino)-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide" }, { 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-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(h ydroperoxyamino)-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide" }, { 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-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5 -(dioxidanylamino)-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide" }, { 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-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-(hydrope roxyamino)-N-(1-isopropyl-4-piperidyl)indole-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H28ClN5O4S/c1-15(2)30-9-7-17(8-10-30)27-25(32) 21-12-16-11-18(29-35-33)3-4-20(16)31(21)14-19-13-22(34-28-19)23-5-6-24(26)36-2 3/h3-6,11-13,15,17,29,33H,7-10,14H2,1-2H3,(H,27,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JZROTOQRECVEMR-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "529.1550533" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H28ClN5O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "530.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl) C=CC(=C3)NOO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl) C=CC(=C3)NOO" }, { 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 { 133, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "529.1550533" } }, count { heavy-atom 36, 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 } } }