PC-Compounds ::= { { id { id cid 70692642 }, 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, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114 }, element { o, o, o, o, o, o, o, o, n, n, n, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 36, 36, 37, 37, 38, 38, 40, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 44, 45, 46, 47, 47, 48, 48, 49, 49, 49, 50, 50, 51, 51, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 60 }, aid2 { 21, 22, 28, 30, 38, 105, 35, 39, 52, 114, 17, 20, 21, 22, 25, 69, 23, 28, 73, 26, 35, 81, 30, 33, 82, 32, 39, 85, 45, 46, 101, 54, 112, 113, 18, 22, 61, 19, 62, 63, 20, 64, 65, 66, 67, 23, 24, 68, 29, 70, 71, 27, 30, 72, 28, 31, 74, 37, 75, 76, 41, 42, 36, 77, 78, 34, 35, 79, 38, 39, 80, 40, 83, 84, 43, 45, 47, 48, 49, 86, 44, 87, 88, 50, 89, 51, 90, 46, 53, 54, 91, 92, 93, 55, 56, 94, 57, 95, 96, 97, 98, 52, 99, 52, 100, 58, 102, 103, 104, 60, 106, 59, 107, 59, 108, 60, 109, 110, 111 }, order { double, double, double, double, single, single, double, 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, 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, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 17, above 9, top 18, bottom 22, below 61, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 11, top 24, bottom 21, below 68, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 10, top 27, bottom 30, below 72, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 12, top 28, bottom 31, below 74, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 14, top 34, bottom 35, below 79, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 13, top 38, bottom 39, below 80, parity clockwise, type tetrahedral }, tetrahedral { center 38, above 5, top 33, bottom 49, below 86, 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, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114 }, conformers { { x { { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 134672, 10, -4 }, { 123923, 10, -4 }, { 63301, 10, -4 }, { 55931, 10, -4 }, { 59982, 10, -4 }, { 6987, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 123923, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 133001, 10, -4 }, { 115263, 10, -4 }, { 124954, 10, -4 }, { 139679, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 136108, 10, -4 }, { 115263, 10, -4 }, { 149464, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 145893, 10, -4 }, { 2, 10, 0 }, { 152571, 10, -4 }, { 55532, 10, -4 }, { 52277, 10, -4 }, { 50566, 10, -4 }, { 54086, 10, -4 }, { 6127, 10, -3 }, { 6986, 10, -3 }, { 76034, 10, -4 }, { 94651, 10, -4 }, { 49272, 10, -4 }, { 83176, 10, -4 }, { 87162, 10, -4 }, { 49272, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 97942, 10, -4 }, { 79323, 10, -4 }, { 111972, 10, -4 }, { 57932, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 89282, 10, -4 }, { 66592, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 106603, 10, -4 }, { 92573, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 120339, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 83722, 10, -4 }, { 85991, 10, -4 }, { 77522, 10, -4 }, { 120632, 10, -4 }, { 106603, 10, -4 }, { 137174, 10, -4 }, { 131967, 10, -4 }, { 113142, 10, -4 }, { 109157, 10, -4 }, { 63301, 10, -4 }, { 153605, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 147819, 10, -4 }, { 14631, 10, -4 }, { 158638, 10, -4 }, { 123923, 10, -4 }, { 129292, 10, -4 }, { 123923, 10, -4 } }, y { { -1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 4, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { -55, 10, -1 }, { -25, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { 6979, 10, -4 }, { 55, 10, -1 }, { -2, 10, 0 }, { -26671, 10, -4 }, { -35749, 10, -4 }, { -34718, 10, -4 }, { -2, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -35, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { -4, 10, 0 }, { 1, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { -35, 10, -1 }, { -5, 10, 0 }, { -9051, 10, -4 }, { 4, 10, 0 }, { 4887, 10, -4 }, { -1608, 10, -4 }, { -5, 10, -1 }, { 1, 10, 0 }, { 4, 10, 0 }, { -4, 10, 0 }, { -55, 10, -1 }, { -5, 10, 0 }, { -18556, 10, -4 }, { 5, 10, 0 }, { -367, 10, -3 }, { -1, 10, 0 }, { 5, 10, -1 }, { -20619, 10, -4 }, { -5, 10, -1 }, { -13176, 10, -4 }, { -16553, 10, -4 }, { -21662, 10, -4 }, { -29779, 10, -4 }, { -37666, 10, -4 }, { -41814, 10, -4 }, { -40918, 10, -4 }, { -35379, 10, -4 }, { -281, 10, -2 }, { -81, 10, -2 }, { -33923, 10, -4 }, { -40826, 10, -4 }, { 19, 10, -2 }, { -231, 10, -2 }, { -19, 10, -2 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { 262, 10, -2 }, { 2925, 10, -3 }, { 81, 10, -2 }, { 231, 10, -2 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 312, 10, -2 }, { 319, 10, -2 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { -288, 10, -2 }, { -531, 10, -2 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 9028, 10, -4 }, { -81, 10, -2 }, { 162, 10, -2 }, { 34631, 10, -4 }, { 431, 10, -2 }, { 45369, 10, -4 }, { -369, 10, -2 }, { -612, 10, -2 }, { 12652, 10, -4 }, { -23171, 10, -4 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 462, 10, -2 }, { 944, 10, -4 }, { -162, 10, -2 }, { 81, 10, -2 }, { -26512, 10, -4 }, { -81, 10, -2 }, { -14454, 10, -4 }, { 612, 10, -2 }, { 519, 10, -2 }, { -612, 10, -2 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 17, 23, 25, 26, 29, 29, 32, 33, 36, 36, 37, 37, 38, 41, 42, 43, 43, 46, 47, 48, 50, 51, 53, 55, 56, 57, 58 }, aid2 { 45, 46, 61, 24, 27, 31, 41, 42, 34, 80, 43, 45, 47, 48, 5, 50, 51, 46, 53, 55, 56, 57, 52, 52, 58, 60, 59, 59, 60 } } } } } }, 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 { 149, 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 9 }, { 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 9 }, { 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 '00000371F07FFC00000000000000000000000000000162C000003060 C000000000005801F400001E00100800000C3CE19E063EC6F3C99200A803357754008280203122 2008D9A1BE6C980A76F6C291B394700866F611D8D80798C9E08EA0000000000200004000000000 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 "(3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R) -1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10, 13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone" }, { 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 "(3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-12-[(1R)-1-hydroxy ethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-15-(phenylmethyl)-1 ,4,7,10,13,16-hexazabicyclo[16.3.0]heneicosane-2,5,8,11,14,17-hexone" }, { 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 "(3S,6R,9S,12S,15S,18 S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydrox yphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16 .3.0]henicosane-2,5,8,11,14,17-hexone" }, { 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 "(3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R) -1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10, 13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone" }, { 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 "(3S,6R,9S,12S,15S,18S)-9-(4-azanylbutyl)-3-[(4-hydroxyphen yl)methyl]-6-(1H-indol-3-ylmethyl)-12-[(1R)-1-oxidanylethyl]-15-(phenylmethyl) -1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone" }, { 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 "(3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-3-(4-hyd roxybenzyl)-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-he xazabicyclo[16.3.0]heneicosane-2,5,8,11,14,17-triquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C44H54N8O8/c1-26(53)38-43(59)47-33(14-7-8-20-45)3 9(55)48-35(24-29-25-46-32-13-6-5-12-31(29)32)40(56)50-36(23-28-16-18-30(54)19- 17-28)44(60)52-21-9-15-37(52)42(58)49-34(41(57)51-38)22-27-10-3-2-4-11-27/h2-6 ,10-13,16-19,25-26,33-38,46,53-54H,7-9,14-15,20-24,45H2,1H3,(H,47,59)(H,48,55) (H,49,58)(H,50,56)(H,51,57)/t26-,33+,34+,35-,36+,37+,38+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JVHHRGNQHDEURZ-RXYCCRQDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "822.40646071" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C44H54N8O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "822.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C C3=CC=CC=C3)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)CCCCN)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2C CC[C@H]2C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)CC CCN)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 { 248, 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 "822.40646071" } }, count { heavy-atom 60, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }