PC-Compounds ::= { { id { id cid 73603992 }, 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, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 34, 34, 34, 35, 36, 38, 38, 39, 40, 40, 40, 41, 41, 42, 43, 44, 44, 44, 45, 45, 45, 46, 46, 47, 47, 49, 50, 50, 50, 52, 52, 52, 53, 53, 53 }, aid2 { 14, 16, 37, 52, 35, 89, 37, 48, 96, 51, 53, 51, 13, 17, 20, 22, 27, 66, 28, 38, 45, 36, 39, 80, 13, 14, 18, 21, 15, 54, 16, 55, 19, 22, 23, 17, 56, 25, 57, 24, 58, 59, 20, 60, 61, 62, 63, 29, 64, 65, 24, 27, 33, 37, 31, 35, 28, 30, 34, 36, 41, 32, 67, 68, 69, 70, 31, 39, 71, 40, 44, 46, 47, 72, 38, 73, 74, 43, 42, 75, 76, 43, 42, 77, 78, 48, 79, 51, 81, 50, 82, 83, 49, 84, 85, 49, 86, 48, 87, 88, 90, 91, 92, 93, 94, 95, 97, 98, 99 }, order { 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, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 14, bottom 18, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 8, top 12, bottom 15, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 16, below 55, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 13, top 22, bottom 19, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 14, bottom 17, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 8, top 16, bottom 25, below 57, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 28, top 34, bottom 30, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 10, top 32, bottom 26, below 67, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 28, top 40, bottom 44, below 46, parity clockwise, 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 { { 94608, 10, -4 }, { 138511, 10, -4 }, { 94605, 10, -4 }, { 147171, 10, -4 }, { 135631, 10, -4 }, { 36867, 10, -4 }, { 54187, 10, -4 }, { 103591, 10, -4 }, { 137221, 10, -4 }, { 45361, 10, -4 }, { 61659, 10, -4 }, { 11253, 10, -3 }, { 11253, 10, -3 }, { 103591, 10, -4 }, { 12119, 10, -3 }, { 9453, 10, -3 }, { 9453, 10, -3 }, { 12119, 10, -3 }, { 117539, 10, -4 }, { 107603, 10, -4 }, { 11253, 10, -3 }, { 129851, 10, -4 }, { 123283, 10, -4 }, { 129851, 10, -4 }, { 85889, 10, -4 }, { 5351, 10, -3 }, { 13317, 10, -3 }, { 45397, 10, -4 }, { 12119, 10, -3 }, { 697, 10, -2 }, { 77776, 10, -4 }, { 3732, 10, -3 }, { 117075, 10, -4 }, { 62816, 10, -4 }, { 85925, 10, -4 }, { 53546, 10, -4 }, { 138511, 10, -4 }, { 53438, 10, -4 }, { 69736, 10, -4 }, { 37356, 10, -4 }, { 137535, 10, -4 }, { 45469, 10, -4 }, { 77848, 10, -4 }, { 2868, 10, -3 }, { 37248, 10, -4 }, { 29208, 10, -4 }, { 121222, 10, -4 }, { 131521, 10, -4 }, { 29172, 10, -4 }, { 2, 10, 0 }, { 45508, 10, -4 }, { 147171, 10, -4 }, { 36906, 10, -4 }, { 105169, 10, -4 }, { 106753, 10, -4 }, { 8833, 10, -3 }, { 94579, 10, -4 }, { 125176, 10, -4 }, { 117205, 10, -4 }, { 116845, 10, -4 }, { 123555, 10, -4 }, { 101651, 10, -4 }, { 10854, 10, -3 }, { 11041, 10, -3 }, { 106424, 10, -4 }, { 143288, 10, -4 }, { 52742, 10, -4 }, { 12429, 10, -3 }, { 12656, 10, -3 }, { 11809, 10, -3 }, { 77752, 10, -4 }, { 110916, 10, -4 }, { 66271, 10, -4 }, { 67888, 10, -4 }, { 58559, 10, -4 }, { 50128, 10, -4 }, { 31246, 10, -4 }, { 35258, 10, -4 }, { 143708, 10, -4 }, { 61683, 10, -4 }, { 77872, 10, -4 }, { 24712, 10, -4 }, { 32683, 10, -4 }, { 41215, 10, -4 }, { 33245, 10, -4 }, { 2385, 10, -3 }, { 117562, 10, -4 }, { 2379, 10, -3 }, { 94629, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 150271, 10, -4 }, { 152541, 10, -4 }, { 144071, 10, -4 }, { 1418, 10, -2 }, { 30706, 10, -4 }, { 36929, 10, -4 }, { 43105, 10, -4 } }, y { { 27854, 10, -4 }, { 32226, 10, -4 }, { -1233, 10, -3 }, { 17226, 10, -4 }, { -35458, 10, -4 }, { -27226, 10, -4 }, { -27159, 10, -4 }, { 1879, 10, -4 }, { 555, 10, -4 }, { 15849, 10, -4 }, { -1213, 10, -3 }, { 17226, 10, -4 }, { 7226, 10, -4 }, { 22572, 10, -4 }, { 2226, 10, -4 }, { 17434, 10, -4 }, { 7018, 10, -4 }, { 22226, 10, -4 }, { -7017, 10, -4 }, { -7213, 10, -4 }, { 27226, 10, -4 }, { 7226, 10, -4 }, { -7492, 10, -4 }, { 17226, 10, -4 }, { 1984, 10, -4 }, { 1859, 10, -4 }, { -8523, 10, -4 }, { 6502, 10, -4 }, { 32226, 10, -4 }, { 1922, 10, -4 }, { 6627, 10, -4 }, { 1797, 10, -4 }, { -1578, 10, -3 }, { 7815, 10, -4 }, { -7363, 10, -4 }, { -7488, 10, -4 }, { 22226, 10, -4 }, { 20553, 10, -4 }, { -7425, 10, -4 }, { -755, 10, -3 }, { -17913, 10, -4 }, { -12192, 10, -4 }, { -12068, 10, -4 }, { -3236, 10, -4 }, { 20491, 10, -4 }, { 6439, 10, -4 }, { -25268, 10, -4 }, { -26342, 10, -4 }, { 15786, 10, -4 }, { 173, 10, -3 }, { -22192, 10, -4 }, { 37226, 10, -4 }, { -37226, 10, -4 }, { 11476, 10, -4 }, { 27905, 10, -4 }, { 17457, 10, -4 }, { -1482, 10, -4 }, { 26975, 10, -4 }, { 26975, 10, -4 }, { -13178, 10, -4 }, { -8517, 10, -4 }, { -8948, 10, -4 }, { -13342, 10, -4 }, { 33052, 10, -4 }, { 26149, 10, -4 }, { 1833, 10, -4 }, { 1078, 10, -3 }, { 26856, 10, -4 }, { 35326, 10, -4 }, { 37595, 10, -4 }, { 12826, 10, -4 }, { -15066, 10, -4 }, { 2667, 10, -4 }, { 11381, 10, -4 }, { 24049, 10, -4 }, { 25796, 10, -4 }, { -6497, 10, -4 }, { -13384, 10, -4 }, { -18484, 10, -4 }, { -1833, 10, -3 }, { -18268, 10, -4 }, { -8001, 10, -4 }, { -7971, 10, -4 }, { 25256, 10, -4 }, { 25225, 10, -4 }, { 3319, 10, -4 }, { -30273, 10, -4 }, { 18866, 10, -4 }, { -1853, 10, -3 }, { 7111, 10, -4 }, { 4809, 10, -4 }, { -3651, 10, -4 }, { 31856, 10, -4 }, { 40326, 10, -4 }, { 42595, 10, -4 }, { -36077, 10, -4 }, { -3725, 10, -3 }, { -43426, 10, -4 }, { -37202, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, wedge-up, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 13, 14, 15, 16, 17, 23, 23, 25, 25, 26, 27, 28, 30, 30, 32, 33, 35, 39, 41, 47 }, aid2 { 21, 54, 1, 19, 1, 57, 27, 33, 31, 35, 34, 41, 67, 31, 39, 44, 47, 43, 43, 48, 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 { 175, 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 11 }, { 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 4 }, { 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 7 }, { 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 '00000371F07FB800000000000000000000001200000162C58B003C60 81020580000058814000001E00100800000E3CE1980632CE83C00600880224D248008200002122 000888010E6CC80A2632C2F19387700866D019D8F947F8FDFFDFA8000202000A00005000040400 140000000000000000'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 "methyl (1R,12S,13S,15R,16R,20R)-12-ethyl-16-[(1R,12R,19S)-12-ethyl-5-hydroxy-10-meth oxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,1 3-pentaen-4-yl]-5-hydroxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.0 17,20]icosa-2(7),3,5,9-tetraene-10-carboxylate" }, { 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 "(1R,12S,13S,15R,16R,20R)-12-ethyl-16-[(1R,12R,19S)-12-ethy l-5-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]no nadeca-2(7),3,5,9,13-pentaen-4-yl]-5-hydroxy-14-oxa-8,17-diazahexacyclo[10.7.1 .01,9.02,7.013,15.017,20]eicosa-2(7),3,5,9-tetraene-10-carboxylic acid methyl ester" }, { 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 "methyl (1R,12S,13S,15R,16R,20R)-12-ethyl-1 6-[(1R,12R,19S)-12-ethyl-5-hydroxy-10-methoxycarbonyl-8,1 6-diazapentacyclo[10.6.1.01,9.02,7.016,19]non adeca-2(7),3,5,9,13-pentaen-4-yl]-5-hydroxy-14-oxa-8,17-diazahexacyclo[10.7.1. 01,9.02,7.013,15.017,20]icosa-2(7) ,3,5,9-tetraene-10-carboxylate" }, { 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 "methyl (1R,12S,13S,15R,16R,20R)-12-ethyl-16-[(1R,12R,19S)-12-ethyl-5-hydroxy-10-meth oxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,1 3-pentaen-4-yl]-5-hydroxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.0 17,20]icosa-2(7),3,5,9-tetraene-10-carboxylate" }, { 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 "methyl (1R,12S,13S,15R,16R,20R)-12-ethyl-16-[(1R,12R,19S)-12-ethyl-10-methoxycarbony l-5-oxidanyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9, 13-pentaen-4-yl]-5-oxidanyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15 .017,20]icosa-2(7),3,5,9-tetraene-10-carboxylate" }, { 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 "(1R,12S,13S,15R,16R,20R)-16-[(1R,12R,19S)-10-carbomethoxy- 12-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7), 3,5,9,13-pentaen-4-yl]-12-ethyl-5-hydroxy-14-oxa-8,17-diazahexacyclo[10.7.1.01 ,9.02,7.013,15.017,20]eicosa-2(7),3,5,9-tetraene-10-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C42H46N4O7/c1-5-39-10-7-13-45-14-11-42(37(39)45)2 6-17-22(29(48)18-28(26)44-32(42)23(19-39)35(49)51-3)30-31-34(53-31)40(6-2)20-2 4(36(50)52-4)33-41(12-15-46(30)38(40)41)25-9-8-21(47)16-27(25)43-33/h7-10,16-1 8,30-31,34,37-38,43-44,47-48H,5-6,11-15,19-20H2,1-4H3/t30-,31-,34-,37+,38+,39+ ,40-,41+,42+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LYIGHNVZRJJMOV-FTYDJIKKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 48, 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 "718.33664982" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C42H46N4O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "718.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC12CC(=C3C4(C1N(CC4)CC=C2)C5=C(N3)C=C(C(=C5)C6C7C(O7)C8( CC(=C9C1(C8N6CC1)C1=C(N9)C=C(C=C1)O)C(=O)OC)CC)O)C(=O)OC" }, { 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@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C(=C5)[ C@@H]6[C@@H]7[C@@H](O7)[C@]8(CC(=C9[C@@]1([C@H]8N6CC1)C1=C(N9)C=C(C=C1)O)C(=O) OC)CC)O)C(=O)OC" }, { 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 { 136, 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 "718.33664982" } }, count { heavy-atom 53, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }