PC-Compounds ::= { { id { id cid 75170177 }, 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, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 26, 27, 27, 28, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 36, 38, 38, 38, 39, 39, 42, 42, 42, 43, 43, 43, 44, 45, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 51, 51, 53, 53, 54, 54, 54, 55, 56, 56, 57, 57, 59, 60, 60, 61, 61, 62, 62, 64, 64, 64, 65, 65, 66, 66, 68, 68, 69, 69, 71, 71, 72, 72 }, aid2 { 29, 37, 40, 41, 47, 119, 46, 52, 58, 126, 55, 58, 63, 129, 63, 67, 130, 70, 131, 70, 73, 132, 27, 37, 78, 29, 34, 89, 30, 41, 92, 36, 52, 98, 44, 45, 101, 40, 48, 102, 38, 55, 103, 46, 49, 108, 57, 122, 123, 27, 28, 74, 75, 29, 76, 31, 32, 77, 33, 40, 79, 80, 81, 82, 83, 84, 85, 35, 86, 87, 42, 46, 88, 39, 45, 37, 47, 90, 41, 43, 91, 44, 50, 58, 95, 96, 51, 93, 94, 53, 97, 99, 100, 52, 105, 106, 54, 63, 104, 56, 107, 60, 61, 59, 109, 62, 110, 111, 57, 59, 112, 64, 113, 114, 65, 115, 66, 116, 68, 69, 70, 117, 118, 67, 120, 67, 121, 71, 124, 72, 125, 73, 127, 73, 128 }, order { double, double, double, double, single, single, double, double, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 27, above 17, top 26, bottom 29, below 76, parity any, type tetrahedral }, tetrahedral { center 30, above 19, top 33, bottom 40, below 79, parity any, type tetrahedral }, tetrahedral { center 34, above 18, top 42, bottom 46, below 88, parity any, type tetrahedral }, tetrahedral { center 36, above 20, top 37, bottom 47, below 90, parity any, type tetrahedral }, tetrahedral { center 38, above 23, top 41, bottom 43, below 91, parity any, type tetrahedral }, tetrahedral { center 49, above 24, top 54, bottom 63, below 104, parity any, type tetrahedral }, tetrahedral { center 57, above 25, top 55, bottom 64, below 113, 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, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132 }, conformers { { x { { 14867, 10, -3 }, { 112637, 10, -4 }, { 63246, 10, -4 }, { 46318, 10, -4 }, { 121957, 10, -4 }, { 167775, 10, -4 }, { 95708, 10, -4 }, { 178025, 10, -4 }, { 39639, 10, -4 }, { 174454, 10, -4 }, { 16731, 10, -3 }, { 170882, 10, -4 }, { 81421, 10, -4 }, { 35602, 10, -4 }, { 2271, 10, -3 }, { 160166, 10, -4 }, { 125528, 10, -4 }, { 145098, 10, -4 }, { 62781, 10, -4 }, { 9928, 10, -3 }, { 46783, 10, -4 }, { 76138, 10, -4 }, { 52531, 10, -4 }, { 151312, 10, -4 }, { 26282, 10, -4 }, { 1291, 10, -2 }, { 132207, 10, -4 }, { 135779, 10, -4 }, { 141992, 10, -4 }, { 59674, 10, -4 }, { 132672, 10, -4 }, { 145564, 10, -4 }, { 49889, 10, -4 }, { 154884, 10, -4 }, { 46783, 10, -4 }, { 109065, 10, -4 }, { 115743, 10, -4 }, { 59209, 10, -4 }, { 3732, 10, -3 }, { 66353, 10, -4 }, { 56103, 10, -4 }, { 161562, 10, -4 }, { 68994, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 15799, 10, -3 }, { 112171, 10, -4 }, { 82816, 10, -4 }, { 154418, 10, -4 }, { 2866, 10, -3 }, { 72101, 10, -4 }, { 92601, 10, -4 }, { 2866, 10, -3 }, { 14774, 10, -3 }, { 42746, 10, -4 }, { 2, 10, 0 }, { 36067, 10, -4 }, { 171347, 10, -4 }, { 2, 10, 0 }, { 81886, 10, -4 }, { 65422, 10, -4 }, { 150847, 10, -4 }, { 164203, 10, -4 }, { 39174, 10, -4 }, { 84993, 10, -4 }, { 68529, 10, -4 }, { 78314, 10, -4 }, { 144168, 10, -4 }, { 160632, 10, -4 }, { 32496, 10, -4 }, { 147275, 10, -4 }, { 163738, 10, -4 }, { 15706, 10, -3 }, { 123631, 10, -4 }, { 125275, 10, -4 }, { 12614, 10, -3 }, { 137705, 10, -4 }, { 127454, 10, -4 }, { 55534, 10, -4 }, { 126779, 10, -4 }, { 130746, 10, -4 }, { 138565, 10, -4 }, { 146842, 10, -4 }, { 15163, 10, -3 }, { 144285, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 152957, 10, -4 }, { 140958, 10, -4 }, { 107139, 10, -4 }, { 61135, 10, -4 }, { 68848, 10, -4 }, { 692, 10, -2 }, { 75132, 10, -4 }, { 156298, 10, -4 }, { 163875, 10, -4 }, { 58819, 10, -4 }, { 97354, 10, -4 }, { 111966, 10, -4 }, { 106033, 10, -4 }, { 48709, 10, -4 }, { 78064, 10, -4 }, { 54457, 10, -4 }, { 148352, 10, -4 }, { 77553, 10, -4 }, { 85129, 10, -4 }, { 2866, 10, -3 }, { 145245, 10, -4 }, { 2866, 10, -3 }, { 142271, 10, -4 }, { 143914, 10, -4 }, { 14631, 10, -4 }, { 34141, 10, -4 }, { 14631, 10, -4 }, { 86027, 10, -4 }, { 59356, 10, -4 }, { 44643, 10, -4 }, { 42999, 10, -4 }, { 123883, 10, -4 }, { 91059, 10, -4 }, { 64388, 10, -4 }, { 22142, 10, -4 }, { 24356, 10, -4 }, { 138101, 10, -4 }, { 164772, 10, -4 }, { 184092, 10, -4 }, { 143134, 10, -4 }, { 169805, 10, -4 }, { 173377, 10, -4 }, { 87488, 10, -4 }, { 31461, 10, -4 }, { 156026, 10, -4 } }, y { { -4181, 10, -3 }, { -40554, 10, -4 }, { -24411, 10, -4 }, { 7423, 10, -4 }, { -12038, 10, -4 }, { -11232, 10, -4 }, { -8719, 10, -4 }, { -35623, 10, -4 }, { 14866, 10, -4 }, { -18675, 10, -4 }, { 15221, 10, -4 }, { -1727, 10, -4 }, { 59074, 10, -4 }, { 58268, 10, -4 }, { 467, 10, -2 }, { 49118, 10, -4 }, { -28986, 10, -4 }, { -24862, 10, -4 }, { 2042, 10, -4 }, { -25668, 10, -4 }, { -35125, 10, -4 }, { -12844, 10, -4 }, { 26434, 10, -4 }, { -5851, 10, -4 }, { 29752, 10, -4 }, { -45934, 10, -4 }, { -36429, 10, -4 }, { -53377, 10, -4 }, { -34367, 10, -4 }, { -7463, 10, -4 }, { -62883, 10, -4 }, { -51315, 10, -4 }, { -9525, 10, -4 }, { -228, 10, -2 }, { -1903, 10, -3 }, { -23605, 10, -4 }, { -31048, 10, -4 }, { 18991, 10, -4 }, { -22078, 10, -4 }, { -14906, 10, -4 }, { 9485, 10, -4 }, { -30243, 10, -4 }, { 21053, 10, -4 }, { -32078, 10, -4 }, { -27078, 10, -4 }, { -13294, 10, -4 }, { -141, 10, -2 }, { -20287, 10, -4 }, { 3654, 10, -4 }, { -17078, 10, -4 }, { 30558, 10, -4 }, { -18224, 10, -4 }, { -37078, 10, -4 }, { 11097, 10, -4 }, { 24371, 10, -4 }, { -22078, 10, -4 }, { 31814, 10, -4 }, { -2818, 10, -3 }, { -32078, 10, -4 }, { 3262, 10, -3 }, { 38001, 10, -4 }, { 20602, 10, -4 }, { 5716, 10, -4 }, { 4132, 10, -3 }, { 42125, 10, -4 }, { 47506, 10, -4 }, { 49568, 10, -4 }, { 28045, 10, -4 }, { 22664, 10, -4 }, { 48763, 10, -4 }, { 3755, 10, -3 }, { 3217, 10, -3 }, { 39612, 10, -4 }, { -43014, 10, -4 }, { -50813, 10, -4 }, { -37708, 10, -4 }, { -47484, 10, -4 }, { -23093, 10, -4 }, { -2848, 10, -4 }, { -60956, 10, -4 }, { -68776, 10, -4 }, { -64809, 10, -4 }, { -57382, 10, -4 }, { -50037, 10, -4 }, { -45248, 10, -4 }, { -3328, 10, -4 }, { -8651, 10, -4 }, { -28693, 10, -4 }, { -20247, 10, -4 }, { -29498, 10, -4 }, { 24884, 10, -4 }, { 3321, 10, -4 }, { 14856, 10, -4 }, { 20179, 10, -4 }, { -33519, 10, -4 }, { -35995, 10, -4 }, { -27078, 10, -4 }, { -31561, 10, -4 }, { -7904, 10, -4 }, { -13227, 10, -4 }, { -41018, 10, -4 }, { -695, 10, -3 }, { 32327, 10, -4 }, { 2375, 10, -4 }, { -23563, 10, -4 }, { -26039, 10, -4 }, { -10878, 10, -4 }, { -713, 10, -3 }, { -43278, 10, -4 }, { 14017, 10, -4 }, { 6218, 10, -4 }, { -18978, 10, -4 }, { 25921, 10, -4 }, { -35178, 10, -4 }, { 28006, 10, -4 }, { 36722, 10, -4 }, { 384, 10, -2 }, { 46199, 10, -4 }, { -6145, 10, -4 }, { 43404, 10, -4 }, { 52121, 10, -4 }, { 34367, 10, -4 }, { 23859, 10, -4 }, { 26766, 10, -4 }, { 1805, 10, -3 }, { -34345, 10, -4 }, { 42165, 10, -4 }, { 33448, 10, -4 }, { 165, 10, -2 }, { 60352, 10, -4 }, { 62883, 10, -4 }, { 53732, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 21, 27, 30, 34, 35, 35, 36, 38, 39, 39, 44, 49, 50, 51, 51, 53, 56, 57, 60, 61, 62, 62, 65, 66, 68, 69, 71, 72 }, aid2 { 44, 45, 26, 33, 42, 39, 45, 47, 43, 44, 50, 53, 54, 56, 60, 61, 59, 59, 25, 65, 66, 68, 69, 67, 67, 71, 72, 73, 73 } } } } } }, 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 { 193, 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 17 }, { 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 15 }, { 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 28 }, { 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 '00000371F07FFE000000000000000000000000000001600000003060 C000000000005801F400001E00100800000D2CE19E063ECEF2C99200A80335F75C008280203122 2008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000 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 "3-amino-4-[[2-[[2-[[2-[[2-[[1-[[2-[[1-carboxy-2-(4-hydroxy phenyl)ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]am ino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylm ethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-4-oxo -butanoic 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 "3-amino-4-[[1-[[1-[[2-[[1-[[1-[[3-carboxy-1-[[1-carboxy-2- (4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-y l]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl) -1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobuta noic 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 "3-amino-4-[[1-[[1-[[2-[[1-[[1-[[3-carboxy-1-[[1-carboxy-2- (4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-y l]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indo l-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4- oxobutanoic 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 "3-amino-4-[[1-[[1-[[2-[[1-[[1-[[3-carboxy-1-[[1-carboxy-2- (4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-y l]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl) -1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobuta noic 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 "3-azanyl-4-[[3-(4-hydroxyphenyl)-1-[[1-[[2-[[1-[[1-[[1-[[3 -(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1, 4-bis(oxidanylidene)butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]ami no]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino] -3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2 -yl]amino]-4-oxidanylidene-butanoic 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 "3-amino-4-[[2-[[2-[[2-[[2-[[1-[[2-[[1-carboxy-2-(4-hydroxy phenyl)ethyl]amino]-1-(carboxymethyl)-2-keto-ethyl]carbamoyl]-3-methyl-butyl]a mino]-2-keto-1-methylol-ethyl]amino]-2-keto-ethyl]amino]-1-(1H-indol-3-ylmethy l)-2-keto-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-4-keto-butyric 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/C48H59N9O16/c1-24(2)15-33(44(68)56-36(20-41(64)65 )46(70)57-37(48(72)73)17-26-9-13-29(60)14-10-26)54-47(71)38(23-58)52-39(61)22- 51-43(67)35(18-27-21-50-32-6-4-3-5-30(27)32)55-45(69)34(16-25-7-11-28(59)12-8- 25)53-42(66)31(49)19-40(62)63/h3-14,21,24,31,33-38,50,58-60H,15-20,22-23,49H2, 1-2H3,(H,51,67)(H,52,61)(H,53,66)(H,54,71)(H,55,69)(H,56,68)(H,57,70)(H,62,63) (H,64,65)(H,72,73)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JXUUCFCMLWNIML-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -26, 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 "1017.40797683" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C48H59N9O16" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1018.0" }, { 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)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC( =O)C(CO)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(= O)O)N" }, { 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)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC( =O)C(CO)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(= O)O)N" }, { 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 { 418, 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 "1017.40797683" } }, count { heavy-atom 73, atom-chiral 7, atom-chiral-def 0, atom-chiral-undef 7, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }