PC-Compounds ::= { { id { id cid 11635995 }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, element { cl, cl, o, o, o, o, o, 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, 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, h, h, h }, charge { { aid 7, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 36, 38, 38, 38, 39, 39, 40, 40, 40, 41, 41, 42, 42, 43, 44, 45, 45, 45 }, aid2 { 21, 22, 13, 29, 40, 28, 37, 45, 10, 13, 14, 17, 28, 31, 33, 43, 44, 12, 13, 15, 16, 14, 18, 19, 20, 21, 46, 47, 48, 23, 49, 50, 22, 51, 25, 52, 24, 53, 26, 25, 29, 30, 27, 28, 54, 27, 55, 56, 34, 35, 57, 32, 58, 59, 36, 60, 61, 38, 62, 63, 37, 64, 37, 65, 39, 66, 67, 68, 69, 70, 41, 42, 71, 72, 73, 43, 74, 44, 75, 76, 77, 78, 79, 80 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 15, below 16, parity any, type tetrahedral } }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 53387, 10, -4 }, { 2, 10, 0 }, { 71279, 10, -4 }, { 64763, 10, -4 }, { 90928, 10, -4 }, { 31836, 10, -4 }, { 156759, 10, -4 }, { 55443, 10, -4 }, { 98001, 10, -4 }, { 148659, 10, -4 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 63543, 10, -4 }, { 52369, 10, -4 }, { 5855, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72672, 10, -4 }, { 62515, 10, -4 }, { 2866, 10, -3 }, { 51871, 10, -4 }, { 80772, 10, -4 }, { 2866, 10, -3 }, { 70616, 10, -4 }, { 79744, 10, -4 }, { 899, 10, -2 }, { 54978, 10, -4 }, { 42086, 10, -4 }, { 107129, 10, -4 }, { 115229, 10, -4 }, { 96973, 10, -4 }, { 48299, 10, -4 }, { 35408, 10, -4 }, { 124358, 10, -4 }, { 38514, 10, -4 }, { 105073, 10, -4 }, { 132458, 10, -4 }, { 6787, 10, -3 }, { 13143, 10, -3 }, { 141587, 10, -4 }, { 13953, 10, -3 }, { 149687, 10, -4 }, { 22051, 10, -4 }, { 58269, 10, -4 }, { 50464, 10, -4 }, { 46469, 10, -4 }, { 62375, 10, -4 }, { 64019, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 73309, 10, -4 }, { 23291, 10, -4 }, { 69978, 10, -4 }, { 84766, 10, -4 }, { 4016, 10, -3 }, { 103653, 10, -4 }, { 111582, 10, -4 }, { 118705, 10, -4 }, { 110777, 10, -4 }, { 94264, 10, -4 }, { 9101, 10, -3 }, { 50225, 10, -4 }, { 29341, 10, -4 }, { 120882, 10, -4 }, { 12881, 10, -3 }, { 108709, 10, -4 }, { 110095, 10, -4 }, { 101437, 10, -4 }, { 61976, 10, -4 }, { 69796, 10, -4 }, { 73763, 10, -4 }, { 125771, 10, -4 }, { 142224, 10, -4 }, { 138893, 10, -4 }, { 155347, 10, -4 }, { 23329, 10, -4 }, { 15984, 10, -4 }, { 20772, 10, -4 } }, y { { 32291, 10, -4 }, { 1435, 10, -3 }, { 435, 10, -3 }, { -32213, 10, -4 }, { 6011, 10, -4 }, { -42975, 10, -4 }, { 42975, 10, -4 }, { -3698, 10, -4 }, { 21822, 10, -4 }, { 37111, 10, -4 }, { 12397, 10, -4 }, { 935, 10, -3 }, { 435, 10, -3 }, { -65, 10, -3 }, { 18261, 10, -4 }, { 21913, 10, -4 }, { -13203, 10, -4 }, { 1435, 10, -3 }, { -565, 10, -3 }, { 14178, 10, -4 }, { 28208, 10, -4 }, { 935, 10, -3 }, { -20646, 10, -4 }, { 20041, 10, -4 }, { -65, 10, -3 }, { 34072, 10, -4 }, { 29988, 10, -4 }, { 15958, 10, -4 }, { -30151, 10, -4 }, { -18584, 10, -4 }, { 17739, 10, -4 }, { 23603, 10, -4 }, { 31769, 10, -4 }, { -37594, 10, -4 }, { -26027, 10, -4 }, { 1952, 10, -3 }, { -35532, 10, -4 }, { 37633, 10, -4 }, { 25384, 10, -4 }, { -41718, 10, -4 }, { 3533, 10, -3 }, { 213, 10, -2 }, { 41194, 10, -4 }, { 27164, 10, -4 }, { -40913, 10, -4 }, { 23818, 10, -4 }, { 27813, 10, -4 }, { 20007, 10, -4 }, { -18082, 10, -4 }, { -10283, 10, -4 }, { 2055, 10, -3 }, { -1185, 10, -3 }, { 801, 10, -3 }, { -375, 10, -3 }, { 40239, 10, -4 }, { 33624, 10, -4 }, { -1269, 10, -3 }, { 12605, 10, -4 }, { 13424, 10, -4 }, { 28737, 10, -4 }, { 27917, 10, -4 }, { 37346, 10, -4 }, { 3007, 10, -3 }, { -43487, 10, -4 }, { -24748, 10, -4 }, { 14386, 10, -4 }, { 15205, 10, -4 }, { 32611, 10, -4 }, { 41269, 10, -4 }, { 42655, 10, -4 }, { -43645, 10, -4 }, { -47612, 10, -4 }, { -39792, 10, -4 }, { 37862, 10, -4 }, { 15133, 10, -4 }, { 47362, 10, -4 }, { 24633, 10, -4 }, { -34846, 10, -4 }, { -39634, 10, -4 }, { -46979, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 12, 12, 14, 15, 15, 18, 19, 20, 21, 22, 23, 23, 24, 26, 29, 30, 34, 35, 39, 39, 41, 42 }, aid2 { 43, 44, 16, 14, 18, 19, 20, 21, 22, 25, 24, 26, 25, 29, 30, 27, 27, 34, 35, 37, 37, 41, 42, 43, 44 } } } } } }, 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 { 998, 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 5 }, { 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 '00000371F07F38000600000000000000000000000001600000003C60 C100000000005801D400001E02040000000E0EC19A263EC693181400A802357754008288203527 2028D8213E6EDA0C2772C5B79B84312867C615C8E9879CF8EE8FA4004228000B00004800845000 160000000000000000'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 "4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-met hyl-2-oxo-indolin-3-yl]-N-ethyl-N-[3-(1-oxidopyridin-1-ium-4-yl)propyl]benzami de" }, { 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 "4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-met hyl-2-oxo-3-indolyl]-N-ethyl-N-[3-(1-oxido-4-pyridin-1-iumyl)propyl]benzamide" }, { 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 "4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-met hyl-2-oxoindol-3-yl]-N-ethyl-N-[3-(1-oxidopyridin-1-ium-4-yl)pro pyl]benzamide" }, { 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 "4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-met hyl-2-oxoindol-3-yl]-N-ethyl-N-[3-(1-oxidopyridin-1-ium-4-yl)propyl]benzamide" }, { 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 "4-chloranyl-3-[5-chloranyl-1-[(2,4-dimethoxyphenyl)methyl] -3-methyl-2-oxidanylidene-indol-3-yl]-N-ethyl-N-[3-(1-oxidanidylpyridin-1-ium- 4-yl)propyl]benzamide" }, { 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 "4-chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3-meth yl-indolin-3-yl]-N-ethyl-N-[3-(1-oxidopyridin-1-ium-4-yl)propyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C35H35Cl2N3O5/c1-5-38(16-6-7-23-14-17-39(43)18-15 -23)33(41)24-9-12-30(37)28(19-24)35(2)29-20-26(36)10-13-31(29)40(34(35)42)22-2 5-8-11-27(44-3)21-32(25)45-4/h8-15,17-21H,5-7,16,22H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WREHWIIWPPQZFB-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 { 58, 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 "647.1953766" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C35H35Cl2N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "648.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CCCC1=CC=[N+](C=C1)[O-])C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C( C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CCCC1=CC=[N+](C=C1)[O-])C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C( C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C" }, { 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 { 845, 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 "647.1953766" } }, count { heavy-atom 45, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }