PC-Compounds ::= { { id { id cid 70899332 }, 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, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, element { o, o, o, o, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 27, 27, 28, 28, 28, 29, 29, 31, 31, 32, 32, 32, 33, 34, 34, 34, 35, 35, 36, 36, 36, 37, 37, 38, 39, 40, 41, 41, 42, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 52, 52, 52, 53, 53, 53 }, aid2 { 18, 38, 29, 30, 26, 30, 39, 76, 38, 43, 45, 42, 44, 47, 46, 49, 48, 50, 51, 53, 54, 99, 54, 20, 21, 26, 24, 33, 41, 42, 75, 19, 28, 30, 23, 25, 24, 25, 22, 55, 56, 24, 27, 26, 29, 57, 31, 32, 34, 58, 59, 60, 61, 33, 35, 36, 62, 63, 37, 64, 65, 66, 39, 67, 68, 69, 70, 40, 71, 41, 40, 72, 73, 74, 43, 77, 78, 46, 48, 79, 47, 80, 81, 82, 83, 84, 85, 86, 87, 51, 88, 89, 52, 90, 91, 92, 93, 94, 95, 96, 54, 97, 98 }, order { single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 1, top 28, bottom 19, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 44, above 9, top 46, bottom 48, below 79, 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, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, conformers { { x { { 78242, 10, -4 }, { 59302, 10, -4 }, { 33162, 10, -4 }, { 77002, 10, -4 }, { 3776, 10, -3 }, { 78042, 10, -4 }, { 122939, 10, -4 }, { 113139, 10, -4 }, { 142737, 10, -4 }, { 167635, 10, -4 }, { 167835, 10, -4 }, { 187433, 10, -4 }, { 212332, 10, -4 }, { 197233, 10, -4 }, { 41822, 10, -4 }, { 54598, 10, -4 }, { 9804, 10, -3 }, { 68243, 10, -4 }, { 59143, 10, -4 }, { 50482, 10, -4 }, { 34452, 10, -4 }, { 38503, 10, -4 }, { 50482, 10, -4 }, { 4839, 10, -3 }, { 59143, 10, -4 }, { 41822, 10, -4 }, { 34138, 10, -4 }, { 73142, 10, -4 }, { 50322, 10, -4 }, { 68323, 10, -4 }, { 40152, 10, -4 }, { 24181, 10, -4 }, { 50451, 10, -4 }, { 68042, 10, -4 }, { 35606, 10, -4 }, { 2, 10, 0 }, { 56917, 10, -4 }, { 83142, 10, -4 }, { 4187, 10, -3 }, { 52598, 10, -4 }, { 93141, 10, -4 }, { 10804, 10, -3 }, { 112939, 10, -4 }, { 152736, 10, -4 }, { 127838, 10, -4 }, { 157636, 10, -4 }, { 137837, 10, -4 }, { 157836, 10, -4 }, { 172535, 10, -4 }, { 172935, 10, -4 }, { 182534, 10, -4 }, { 182935, 10, -4 }, { 197433, 10, -4 }, { 202332, 10, -4 }, { 30798, 10, -4 }, { 29087, 10, -4 }, { 64512, 10, -4 }, { 77845, 10, -4 }, { 77937, 10, -4 }, { 48142, 10, -4 }, { 4423, 10, -3 }, { 2469, 10, -3 }, { 18184, 10, -4 }, { 62709, 10, -4 }, { 6488, 10, -3 }, { 73376, 10, -4 }, { 29432, 10, -4 }, { 14368, 10, -4 }, { 17408, 10, -4 }, { 25632, 10, -4 }, { 63076, 10, -4 }, { 56257, 10, -4 }, { 98991, 10, -4 }, { 92135, 10, -4 }, { 94878, 10, -4 }, { 4138, 10, -3 }, { 107089, 10, -4 }, { 113945, 10, -4 }, { 149574, 10, -4 }, { 121988, 10, -4 }, { 128844, 10, -4 }, { 151786, 10, -4 }, { 158642, 10, -4 }, { 143688, 10, -4 }, { 136831, 10, -4 }, { 158983, 10, -4 }, { 152035, 10, -4 }, { 166684, 10, -4 }, { 173541, 10, -4 }, { 174082, 10, -4 }, { 167134, 10, -4 }, { 188384, 10, -4 }, { 181528, 10, -4 }, { 182863, 10, -4 }, { 189134, 10, -4 }, { 183006, 10, -4 }, { 203283, 10, -4 }, { 196427, 10, -4 }, { 215369, 10, -4 } }, y { { 36122, 10, -4 }, { 51862, 10, -4 }, { 3617, 10, -3 }, { 5162, 10, -3 }, { -40074, 10, -4 }, { 18803, 10, -4 }, { 9623, 10, -4 }, { 27058, 10, -4 }, { -7928, 10, -4 }, { -16876, 10, -4 }, { 443, 10, -4 }, { -34427, 10, -4 }, { -43376, 10, -4 }, { -51862, 10, -4 }, { 2117, 10, -3 }, { -1836, 10, -4 }, { 18572, 10, -4 }, { 36238, 10, -4 }, { 3117, 10, -3 }, { 1617, 10, -3 }, { 14499, 10, -4 }, { 5421, 10, -4 }, { 3617, 10, -3 }, { 6451, 10, -4 }, { 2117, 10, -3 }, { 3117, 10, -3 }, { -3969, 10, -4 }, { 2752, 10, -3 }, { 46584, 10, -4 }, { 46654, 10, -4 }, { -12398, 10, -4 }, { -489, 10, -3 }, { -11324, 10, -4 }, { 18919, 10, -4 }, { -22178, 10, -4 }, { -13975, 10, -4 }, { -19957, 10, -4 }, { 27405, 10, -4 }, { -30958, 10, -4 }, { -2984, 10, -3 }, { 27289, 10, -4 }, { 18456, 10, -4 }, { 9739, 10, -4 }, { -8043, 10, -4 }, { 905, 10, -4 }, { -16761, 10, -4 }, { 79, 10, -3 }, { 559, 10, -4 }, { -25594, 10, -4 }, { 9045, 10, -4 }, { -2571, 10, -3 }, { 8929, 10, -4 }, { -34543, 10, -4 }, { -4326, 10, -3 }, { 19507, 10, -4 }, { 11391, 10, -4 }, { 1807, 10, -3 }, { 23481, 10, -4 }, { 3145, 10, -3 }, { 52388, 10, -4 }, { 4543, 10, -3 }, { 1289, 10, -4 }, { -3316, 10, -4 }, { 2208, 10, -3 }, { 13585, 10, -4 }, { 15757, 10, -4 }, { -2275, 10, -3 }, { -11383, 10, -4 }, { -19607, 10, -4 }, { -16567, 10, -4 }, { -19243, 10, -4 }, { -34845, 10, -4 }, { 29342, 10, -4 }, { 33407, 10, -4 }, { 13238, 10, -4 }, { -45107, 10, -4 }, { 7686, 10, -4 }, { 3621, 10, -4 }, { -13376, 10, -4 }, { -1148, 10, -4 }, { -5212, 10, -4 }, { -18814, 10, -4 }, { -22879, 10, -4 }, { 2843, 10, -4 }, { 6908, 10, -4 }, { 6651, 10, -4 }, { 2746, 10, -4 }, { -27647, 10, -4 }, { -31712, 10, -4 }, { 15138, 10, -4 }, { 11232, 10, -4 }, { -23657, 10, -4 }, { -19592, 10, -4 }, { 273, 10, -3 }, { 8857, 10, -4 }, { 15129, 10, -4 }, { -3249, 10, -3 }, { -28425, 10, -4 }, { -48781, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy }, aid1 { 15, 15, 16, 16, 18, 19, 19, 20, 22, 22, 23, 27, 31, 31, 33, 35, 37, 39, 44 }, aid2 { 20, 26, 24, 33, 1, 23, 25, 25, 24, 27, 26, 31, 33, 35, 37, 39, 40, 40, 48 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 144, 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 15 }, { 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 3 }, { 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 22 }, { 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 '00000371F07F3C000000000000000000000000000001600000003C40 81000000000058B1F000001E00100800000C5CE19E0632CEF3C81600A80325F25C028280202122 200898A1FE6CD80B66F6C2F1B797700867F611DBF907B0C0F00E80400100000200000080020000 040000000000000000'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-[2-[2-[2-[2-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-di oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9) ,5,7,10,15(20)-heptaen-19-yl]oxy]-2-oxo-ethyl]amino]-2-oxo-ethoxy]ethoxy]-3-et hoxy-propoxy]ethoxy]acetic acid" }, { 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 "2-[2-[2-[2-[2-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-di oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9 ),5,7,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]-3-eth oxypropoxy]ethoxy]acetic acid" }, { 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-[2-[2-[2-[2-[[2-[[(19S)-10,19-diethyl-7-hydroxy-1 4,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9 .015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-2-ox oethyl]amino]-2-oxoethoxy]ethoxy]-3-ethoxypropoxy]ethoxy]acetic acid" }, { 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-[2-[2-[2-[2-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-di oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9) ,5,7,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]-3-etho xypropoxy]ethoxy]acetic acid" }, { 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-[2-[2-[2-[2-[[2-[[(19S)-10,19-diethyl-7-oxidanyl-14,18-b is(oxidanylidene)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicos a-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-2-oxidanylidene-ethyl]amino]-2 -oxidanylidene-ethoxy]ethoxy]-3-ethoxy-propoxy]ethoxy]ethanoic acid" }, { 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 "2-[2-[2-[2-[2-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-di keto-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4( 9),5,7,10,15(20)-heptaen-19-yl]oxy]-2-keto-ethyl]amino]-2-keto-ethoxy]ethoxy]- 3-ethoxy-propoxy]ethoxy]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C37H45N3O14/c1-4-24-25-13-22(41)7-8-29(25)39-34-2 6(24)16-40-30(34)14-28-27(35(40)46)19-53-36(47)37(28,5-2)54-33(45)15-38-31(42) 20-50-11-12-52-23(17-48-6-3)18-49-9-10-51-21-32(43)44/h7-8,13-14,23,41H,4-6,9- 12,15-21H2,1-3H3,(H,38,42)(H,43,44)/t23?,37-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WYUHVJJYJGUAHF-RJLODVMSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 7, 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 "755.29015312" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C37H45N3O14" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "755.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)OC(=O)CNC(=O)COCCOC(C OCC)COCCOCC(=O)O)C2=NC5=C1C=C(C=C5)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)OC(=O)CNC(=O)COCC OC(COCC)COCCOCC(=O)O)C2=NC5=C1C=C(C=C5)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 { 219, 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 "755.29015312" } }, count { heavy-atom 54, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }