PC-Compounds ::= { { id { id cid 74829792 }, 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, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142 }, element { o, o, o, o, o, o, o, n, n, 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, 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, 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, 6, 7, 8, 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, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 36, 36, 37, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 42, 42, 42, 43, 43, 43, 45, 45, 45, 46, 47, 47, 47, 48, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 59, 59, 59, 60, 60, 60, 64, 64, 64, 65, 65, 65 }, aid2 { 44, 49, 57, 58, 61, 62, 63, 19, 23, 70, 21, 28, 73, 35, 41, 95, 38, 46, 101, 44, 121, 122, 49, 127, 128, 57, 129, 130, 58, 64, 131, 61, 132, 133, 62, 136, 137, 63, 138, 139, 20, 21, 27, 22, 26, 29, 24, 66, 23, 30, 67, 31, 68, 25, 32, 69, 28, 33, 34, 44, 71, 72, 74, 75, 76, 36, 77, 78, 79, 42, 80, 81, 35, 45, 49, 82, 83, 47, 84, 85, 86, 87, 88, 37, 38, 51, 39, 50, 52, 40, 89, 41, 53, 90, 43, 54, 91, 48, 92, 57, 93, 94, 46, 55, 56, 96, 97, 98, 48, 58, 99, 100, 102, 61, 103, 104, 105, 106, 107, 108, 109, 110, 59, 111, 112, 60, 113, 114, 115, 116, 117, 118, 119, 120, 62, 123, 124, 63, 125, 126, 65, 134, 135, 140, 141, 142 }, order { double, double, double, double, double, 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, 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, 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, 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 19, above 8, top 20, bottom 21, below 27, parity any, type tetrahedral }, tetrahedral { center 20, above 19, top 22, bottom 26, below 29, parity any, type tetrahedral }, tetrahedral { center 21, above 9, top 19, bottom 24, below 66, parity any, type tetrahedral }, tetrahedral { center 22, above 20, top 23, bottom 30, below 67, parity any, type tetrahedral }, tetrahedral { center 23, above 8, top 22, bottom 31, below 68, parity any, type tetrahedral }, tetrahedral { center 24, above 21, top 25, bottom 32, below 69, parity any, type tetrahedral }, tetrahedral { center 25, above 24, top 28, bottom 33, below 34, parity any, type tetrahedral }, tetrahedral { center 37, above 35, top 39, bottom 50, below 52, parity any, type tetrahedral }, tetrahedral { center 38, above 11, top 36, bottom 40, below 89, parity any, type tetrahedral }, tetrahedral { center 39, above 37, top 41, bottom 53, below 90, parity any, type tetrahedral }, tetrahedral { center 40, above 38, top 43, bottom 54, below 91, parity any, type tetrahedral }, tetrahedral { center 41, above 10, top 39, bottom 48, below 92, parity any, type tetrahedral }, planar { left 28, ltop 9, lbottom 25, right 36, rtop 38, rbottom 51, parity any, type planar }, planar { left 31, ltop 23, lbottom 45, right 35, rtop 10, rbottom 37, parity any, type planar }, planar { left 46, ltop 11, lbottom 43, right 48, rtop 41, rbottom 102, parity any, type planar } }, 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, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142 }, conformers { { x { { 111123, 10, -4 }, { 113592, 10, -4 }, { 68997, 10, -4 }, { 148106, 10, -4 }, { 49681, 10, -4 }, { 35422, 10, -4 }, { 110683, 10, -4 }, { 88869, 10, -4 }, { 103483, 10, -4 }, { 74237, 10, -4 }, { 88543, 10, -4 }, { 102555, 10, -4 }, { 130396, 10, -4 }, { 53997, 10, -4 }, { 150681, 10, -4 }, { 34494, 10, -4 }, { 24934, 10, -4 }, { 9652, 10, -3 }, { 96673, 10, -4 }, { 9374, 10, -3 }, { 109333, 10, -4 }, { 83997, 10, -4 }, { 81064, 10, -4 }, { 118439, 10, -4 }, { 118439, 10, -4 }, { 93802, 10, -4 }, { 105164, 10, -4 }, { 109007, 10, -4 }, { 10327, 10, -3 }, { 78997, 10, -4 }, { 71647, 10, -4 }, { 125629, 10, -4 }, { 128328, 10, -4 }, { 120081, 10, -4 }, { 68715, 10, -4 }, { 10609, 10, -3 }, { 59297, 10, -4 }, { 96673, 10, -4 }, { 59297, 10, -4 }, { 93414, 10, -4 }, { 68715, 10, -4 }, { 68997, 10, -4 }, { 83671, 10, -4 }, { 102493, 10, -4 }, { 6494, 10, -3 }, { 80738, 10, -4 }, { 13456, 10, -3 }, { 71322, 10, -4 }, { 123205, 10, -4 }, { 493, 10, -2 }, { 113439, 10, -4 }, { 56418, 10, -4 }, { 51339, 10, -4 }, { 99171, 10, -4 }, { 8361, 10, -3 }, { 74142, 10, -4 }, { 63997, 10, -4 }, { 144449, 10, -4 }, { 42116, 10, -4 }, { 94967, 10, -4 }, { 44492, 10, -4 }, { 34157, 10, -4 }, { 100723, 10, -4 }, { 16057, 10, -3 }, { 166802, 10, -4 }, { 112409, 10, -4 }, { 77832, 10, -4 }, { 76702, 10, -4 }, { 124147, 10, -4 }, { 88788, 10, -4 }, { 8769, 10, -3 }, { 91718, 10, -4 }, { 97287, 10, -4 }, { 101889, 10, -4 }, { 110428, 10, -4 }, { 108439, 10, -4 }, { 101391, 10, -4 }, { 109178, 10, -4 }, { 105149, 10, -4 }, { 7792, 10, -3 }, { 84823, 10, -4 }, { 131292, 10, -4 }, { 129099, 10, -4 }, { 133774, 10, -4 }, { 126356, 10, -4 }, { 126197, 10, -4 }, { 121099, 10, -4 }, { 113965, 10, -4 }, { 100963, 10, -4 }, { 53742, 10, -4 }, { 90558, 10, -4 }, { 64331, 10, -4 }, { 70074, 10, -4 }, { 63171, 10, -4 }, { 80398, 10, -4 }, { 60341, 10, -4 }, { 60781, 10, -4 }, { 69538, 10, -4 }, { 129114, 10, -4 }, { 136533, 10, -4 }, { 88559, 10, -4 }, { 66938, 10, -4 }, { 50242, 10, -4 }, { 43428, 10, -4 }, { 117644, 10, -4 }, { 117995, 10, -4 }, { 109234, 10, -4 }, { 5048, 10, -3 }, { 54632, 10, -4 }, { 62355, 10, -4 }, { 55892, 10, -4 }, { 47986, 10, -4 }, { 103544, 10, -4 }, { 104258, 10, -4 }, { 8981, 10, -3 }, { 83572, 10, -4 }, { 7741, 10, -3 }, { 76022, 10, -4 }, { 68234, 10, -4 }, { 72262, 10, -4 }, { 107944, 10, -4 }, { 97205, 10, -4 }, { 37562, 10, -4 }, { 45469, 10, -4 }, { 90594, 10, -4 }, { 8988, 10, -3 }, { 136356, 10, -4 }, { 128893, 10, -4 }, { 50897, 10, -4 }, { 50897, 10, -4 }, { 148414, 10, -4 }, { 31513, 10, -4 }, { 31277, 10, -4 }, { 166016, 10, -4 }, { 158597, 10, -4 }, { 2, 10, 0 }, { 2415, 10, -3 }, { 100088, 10, -4 }, { 90345, 10, -4 }, { 161953, 10, -4 }, { 170666, 10, -4 }, { 171651, 10, -4 } }, y { { -44396, 10, -4 }, { -29858, 10, -4 }, { -60484, 10, -4 }, { 3748, 10, -4 }, { -28317, 10, -4 }, { 17126, 10, -4 }, { 47542, 10, -4 }, { -19236, 10, -4 }, { -5909, 10, -4 }, { -5909, 10, -4 }, { 7419, 10, -4 }, { -59449, 10, -4 }, { -34056, 10, -4 }, { -51823, 10, -4 }, { -1338, 10, -3 }, { -19989, 10, -4 }, { 3342, 10, -4 }, { 57512, 10, -4 }, { -25086, 10, -4 }, { -34503, 10, -4 }, { -13061, 10, -4 }, { -34503, 10, -4 }, { -25412, 10, -4 }, { -10454, 10, -4 }, { -712, 10, -4 }, { -44503, 10, -4 }, { -30368, 10, -4 }, { 1895, 10, -4 }, { -37534, 10, -4 }, { -43163, 10, -4 }, { -22479, 10, -4 }, { -17404, 10, -4 }, { 775, 10, -4 }, { 9152, 10, -4 }, { -13388, 10, -4 }, { 10986, 10, -4 }, { -1078, 10, -3 }, { 1392, 10, -3 }, { -1038, 10, -4 }, { 23011, 10, -4 }, { 1569, 10, -4 }, { -43163, 10, -4 }, { 23011, 10, -4 }, { -49449, 10, -4 }, { -29896, 10, -4 }, { 13593, 10, -4 }, { -7046, 10, -4 }, { 10986, 10, -4 }, { -27106, 10, -4 }, { -11001, 10, -4 }, { 17768, 10, -4 }, { -20357, 10, -4 }, { 5017, 10, -4 }, { 31188, 10, -4 }, { 33011, 10, -4 }, { 26043, 10, -4 }, { -51823, 10, -4 }, { -5559, 10, -4 }, { 1152, 10, -4 }, { 40262, 10, -4 }, { -19769, 10, -4 }, { 7207, 10, -4 }, { 48439, 10, -4 }, { -11893, 10, -4 }, { -19713, 10, -4 }, { -18444, 10, -4 }, { -33849, 10, -4 }, { -29818, 10, -4 }, { -8033, 10, -4 }, { -13037, 10, -4 }, { -43464, 10, -4 }, { -50342, 10, -4 }, { -6124, 10, -4 }, { -35632, 10, -4 }, { -33643, 10, -4 }, { -25103, 10, -4 }, { -43443, 10, -4 }, { -39414, 10, -4 }, { -31626, 10, -4 }, { -49269, 10, -4 }, { -45284, 10, -4 }, { -19929, 10, -4 }, { -12266, 10, -4 }, { 3738, 10, -4 }, { 6653, 10, -4 }, { 8134, 10, -4 }, { 15268, 10, -4 }, { 1017, 10, -3 }, { 18395, 10, -4 }, { -3792, 10, -4 }, { 28514, 10, -4 }, { 5953, 10, -4 }, { -37057, 10, -4 }, { -41043, 10, -4 }, { -5212, 10, -4 }, { -25737, 10, -4 }, { -34494, 10, -4 }, { -34054, 10, -4 }, { -10009, 10, -4 }, { -12924, 10, -4 }, { 1219, 10, -4 }, { 1537, 10, -3 }, { -4873, 10, -4 }, { -9009, 10, -4 }, { 13212, 10, -4 }, { 21973, 10, -4 }, { 22324, 10, -4 }, { -18571, 10, -4 }, { -26294, 10, -4 }, { -22142, 10, -4 }, { 9224, 10, -4 }, { 10232, 10, -4 }, { 26793, 10, -4 }, { 34732, 10, -4 }, { 33048, 10, -4 }, { 3921, 10, -3 }, { 32973, 10, -4 }, { 31951, 10, -4 }, { 27923, 10, -4 }, { 20135, 10, -4 }, { -62516, 10, -4 }, { -62582, 10, -4 }, { -3056, 10, -4 }, { -4063, 10, -4 }, { 44656, 10, -4 }, { 36718, 10, -4 }, { -3235, 10, -3 }, { -40071, 10, -4 }, { -57193, 10, -4 }, { -46454, 10, -4 }, { -1915, 10, -3 }, { -25426, 10, -4 }, { -1469, 10, -3 }, { -893, 10, -3 }, { -6015, 10, -4 }, { 7095, 10, -4 }, { -2809, 10, -4 }, { 62582, 10, -4 }, { 58068, 10, -4 }, { -23577, 10, -4 }, { -24562, 10, -4 }, { -1585, 10, -3 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, crossed, crossed, wavy, wavy, wavy, wavy, wavy, crossed }, aid1 { 19, 20, 21, 22, 23, 24, 25, 28, 31, 37, 38, 39, 40, 41, 46 }, aid2 { 27, 29, 9, 30, 31, 32, 34, 36, 35, 52, 36, 53, 54, 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 { 207, 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 11 }, { 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 19 }, { 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 '00000371F07FF800000000000000000000000000000162C58B000000 00000000000000000000001E00100000000FA8C18004020002C000008802255250008000002002 000008810800080040120080001400000096008800031C89C09F80000000000000000000000000 000000000000000000'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-[2,7,18-tris(2-amino-2-oxo-ethyl)-3,13-bis(3-amino-3-oxo -propyl)-17-[3-(ethylamino)-3-oxo-propyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8 ,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propanamide" }, { 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-[2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxop ropyl)-17-[3-(ethylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9, 13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propanamide" }, { 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-[2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxop ropyl)-17-[3-(ethylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9, 13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propanamide" }, { 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-[2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxop ropyl)-17-[3-(ethylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9, 13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propanamide" }, { 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-[2,7,18-tris(2-azanyl-2-oxidanylidene-ethyl)-3,13-bis(3- azanyl-3-oxidanylidene-propyl)-17-[3-(ethylamino)-3-oxidanylidene-propyl]-1,2, 5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8 -yl]propanamide" }, { 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-[2,7,18-tris(2-amino-2-keto-ethyl)-3,13-bis(3-amino-3-ke to-propyl)-17-[3-(ethylamino)-3-keto-propyl]-1,2,5,7,12,12,15,17-octamethyl-3, 4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C47H77N11O7/c1-10-54-37(65)17-18-44(6)28(19-34(51 )62)42-47(9)46(8,22-36(53)64)27(13-16-33(50)61)39(58-47)24(3)41-45(7,21-35(52) 63)25(11-14-31(48)59)29(55-41)20-30-43(4,5)26(12-15-32(49)60)38(56-30)23(2)40( 44)57-42/h20,25-29,38-39,42,55-58H,10-19,21-22H2,1-9H3,(H2,48,59)(H2,49,60)(H2 ,50,61)(H2,51,62)(H2,52,63)(H2,53,64)(H,54,65)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WNRJEFTZPRBDAI-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 { -19, 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 "907.60074384" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C47H77N11O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "908.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC(=O)CCC1(C(C2C3(C(C(C(N3)C(=C4C(C(C(N4)C=C5C(C(C(N5)C( =C1N2)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC(=O)CCC1(C(C2C3(C(C(C(N3)C(=C4C(C(C(N4)C=C5C(C(C(N5)C( =C1N2)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)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 { 336, 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 "907.60074384" } }, count { heavy-atom 65, atom-chiral 12, atom-chiral-def 0, atom-chiral-undef 12, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers -1 } } }