PC-Compounds ::= { { id { id cid 44398720 }, 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 }, 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 }, charge { { aid 5, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 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, 27, 27, 28, 29, 29, 30, 31, 31, 32, 33, 34, 34, 35, 36 }, aid2 { 35, 33, 36, 20, 11, 32, 10, 10, 15, 16, 17, 12, 20, 47, 21, 22, 25, 26, 28, 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, 29, 30, 57, 31, 30, 58, 59, 32, 60, 33, 34, 35, 61, 36, 62 }, order { single, single, single, double, single, single, single, double, 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, double, double, single, single, single, single, single, single, single, double, double, single, 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 }, conformers { { x { { 831, 10, -2 }, { 60864, 10, -4 }, { 71279, 10, -4 }, { 72125, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 6711, 10, -3 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 47619, 10, -4 }, { 62619, 10, -4 }, { 47619, 10, -4 }, { 52619, 10, -4 }, { 37619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 57332, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 56304, 10, -4 }, { 65447, 10, -4 }, { 67543, 10, -4 }, { 76685, 10, -4 }, { 75657, 10, -4 }, { 65879, 10, -4 }, { 68819, 10, -4 }, { 46793, 10, -4 }, { 53695, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 42869, 10, -4 }, { 42869, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 53819, 10, -4 }, { 73819, 10, -4 }, { 57988, 10, -4 }, { 55719, 10, -4 }, { 47249, 10, -4 }, { 37619, 10, -4 }, { 31419, 10, -4 }, { 37619, 10, -4 }, { 48709, 10, -4 }, { 43693, 10, -4 }, { 55083, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 5094, 10, -3 }, { 82049, 10, -4 }, { 63367, 10, -4 } }, y { { -60323, 10, -4 }, { -47089, 10, -4 }, { 3361, 10, -4 }, { -22425, 10, -4 }, { -16639, 10, -4 }, { -16639, 10, -4 }, { 43002, 10, -4 }, { 17022, 10, -4 }, { 314, 10, -4 }, { -11639, 10, -4 }, { -13774, 10, -4 }, { 25682, 10, -4 }, { 25682, 10, -4 }, { 34342, 10, -4 }, { 34342, 10, -4 }, { 43002, 10, -4 }, { 51663, 10, -4 }, { 60323, 10, -4 }, { 51663, 10, -4 }, { 8361, 10, -4 }, { 8361, 10, -4 }, { 3361, 10, -4 }, { 16409, 10, -4 }, { 13361, 10, -4 }, { -9191, 10, -4 }, { -1639, 10, -4 }, { 18361, 10, -4 }, { -1587, 10, -3 }, { 3361, 10, -4 }, { 13361, 10, -4 }, { -25816, 10, -4 }, { -29868, 10, -4 }, { -39646, 10, -4 }, { -43698, 10, -4 }, { -53644, 10, -4 }, { -55741, 10, -4 }, { 25682, 10, -4 }, { 23561, 10, -4 }, { 19576, 10, -4 }, { 30357, 10, -4 }, { 38328, 10, -4 }, { 38328, 10, -4 }, { 30357, 10, -4 }, { 45123, 10, -4 }, { 49108, 10, -4 }, { 51663, 10, -4 }, { 17022, 10, -4 }, { 57223, 10, -4 }, { 65692, 10, -4 }, { 63423, 10, -4 }, { 57863, 10, -4 }, { 51663, 10, -4 }, { 45463, 10, -4 }, { 22302, 10, -4 }, { -8985, 10, -4 }, { -5805, 10, -4 }, { 24561, 10, -4 }, { 261, 10, -4 }, { 16461, 10, -4 }, { -28926, 10, -4 }, { -40588, 10, -4 }, { -61409, 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, 11, 21, 22, 22, 23, 24, 26, 27, 28, 29, 31, 33, 34, 35 }, aid2 { 33, 36, 11, 32, 21, 22, 28, 23, 24, 26, 24, 27, 29, 30, 31, 30, 32, 34, 35, 36 } } } } } }, 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 { 795, 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 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371E07BB800440000000000000000000000000162C480003C40 0000000000005801FE00001E06140000000C2EC5DE24B2C5F3DC5008AD03A57257008380A0273F 3068D8B9BE7EDA0866FAE1D7B394318866D699E8C9C7BC89809E00000040000200200000008000 040040000000000000'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 "1-[[5-(4-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-(1-isopr opyl-4-piperidyl)-7-nitro-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 "2021.05.07" }, value sval "1-[[5-(4-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-7-nitro -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 "2021.05.07" }, value sval "1-[[5-(4-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-ni tro-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 "2021.05.07" }, value sval "1-[[5-(4-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-ni tro-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 "2021.05.07" }, value sval "1-[[5-(4-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7 -nitro-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 "2021.05.07" }, value sval "1-[[5-(4-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-(1-isopr opyl-4-piperidyl)-7-nitro-indole-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H26ClN5O4S/c1-15(2)29-8-6-18(7-9-29)27-25(32)2 1-10-16-4-3-5-20(31(33)34)24(16)30(21)13-19-12-22(35-28-19)23-11-17(26)14-36-2 3/h3-5,10-12,14-15,18H,6-9,13H2,1-2H3,(H,27,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NIQLSRGENRRRBP-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 { 49, 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 "527.1394032" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H26ClN5O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "528.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC(=CS5)Cl) C(=CC=C3)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC(=CS5)Cl) C(=CC=C3)[N+](=O)[O-]" }, { 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 { 137, 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 "527.1394032" } }, 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 } } }