PC-Compounds ::= { { id { id cid 71124 }, 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 }, element { s, s, 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, 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, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 31, 31, 32, 32, 32, 32, 35, 36, 39, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 46, 47, 47, 47, 48, 48, 48 }, aid2 { 2, 17, 18, 25, 33, 26, 34, 33, 34, 35, 36, 19, 23, 35, 20, 24, 36, 37, 45, 38, 46, 39, 45, 40, 46, 37, 85, 86, 38, 87, 88, 19, 21, 20, 22, 27, 28, 25, 49, 50, 26, 51, 52, 29, 53, 54, 30, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 37, 39, 38, 40, 33, 41, 42, 67, 34, 43, 44, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 47, 48, 89, 90, 91, 92, 93, 94 }, order { single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, 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, double, 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 } }, stereo { planar { left 17, ltop 1, lbottom 21, right 19, rtop 9, rbottom 27, parity any, type planar }, planar { left 18, ltop 2, lbottom 22, right 20, rtop 10, rbottom 28, 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 }, conformers { { x { { 71962, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 123923, 10, -4 }, { 2, 10, 0 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 83176, 10, -4 }, { 87162, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 68862, 10, -4 }, { 66592, 10, -4 }, { 75062, 10, -4 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 111972, 10, -4 }, { 2866, 10, -3 }, { 103312, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 112803, 10, -4 }, { 106603, 10, -4 }, { 100403, 10, -4 }, { 112163, 10, -4 }, { 120632, 10, -4 }, { 118363, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 89282, 10, -4 }, { 83913, 10, -4 }, { 54641, 10, -4 }, { 6001, 10, -3 }, { 120823, 10, -4 }, { 129292, 10, -4 }, { 127023, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 25, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 25, 10, -1 }, { -25, 10, -1 }, { 25, 10, -1 }, { -55, 10, -1 }, { 55, 10, -1 }, { -4, 10, 0 }, { 4, 10, 0 }, { -55, 10, -1 }, { 55, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { -2, 10, 0 }, { 2, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -35, 10, -1 }, { 35, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { -25, 10, -1 }, { 25, 10, -1 }, { -4, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { -1, 10, 0 }, { 2, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { 2, 10, 0 }, { -5, 10, 0 }, { 5, 10, 0 }, { -35, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -5, 10, 0 }, { 5, 10, 0 }, { -55, 10, -1 }, { 55, 10, -1 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { -33923, 10, -4 }, { -40826, 10, -4 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { -19631, 10, -4 }, { -281, 10, -2 }, { -30369, 10, -4 }, { 19631, 10, -4 }, { 281, 10, -2 }, { 30369, 10, -4 }, { 281, 10, -2 }, { -38, 10, -2 }, { -231, 10, -2 }, { 138, 10, -2 }, { -288, 10, -2 }, { 288, 10, -2 }, { 35, 10, -1 }, { 412, 10, -2 }, { 35, 10, -1 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 25369, 10, -4 }, { 369, 10, -4 }, { -19, 10, -2 }, { -10369, 10, -4 }, { -2, 10, 0 }, { -262, 10, -2 }, { -2, 10, 0 }, { -612, 10, -2 }, { -519, 10, -2 }, { 612, 10, -2 }, { 519, 10, -2 }, { -60369, 10, -4 }, { -581, 10, -2 }, { -49631, 10, -4 }, { 60369, 10, -4 }, { 581, 10, -2 }, { 49631, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, crossed, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 13, 13, 14, 14, 17, 18, 29, 29, 30, 30 }, aid2 { 37, 45, 38, 46, 39, 45, 40, 46, 19, 20, 37, 39, 38, 40 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 105, 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 "2021.10.14" }, value ival 14 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371F07FF8006000000000000000000000000000000000002C58 0000000000000001E000001E04100000000D08E1DB062FB897481400A80216F7FC008080293100 A0015821384418800880404940060408084602C800220000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]- 3-[[2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-[2-(2-methylpro panoyloxy)ethyl]prop-1-enyl]disulfanyl]pent-3-enyl] 2-methylpropanoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-methylpropanoic acid [4-[(4-amino-2-methyl-5-pyrimidinyl)methyl-formylamino]-3-[[2-[(4-amino-2-met hyl-5-pyrimidinyl)methyl-formylamino]-5-(2-methyl-1-oxopropoxy)pent-2-en-3-yl] disulfanyl]pent-3-enyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3- [[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-(2-methylpropanoylo xy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] 2-methylpropanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3- [[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-(2-methylpropanoylo xy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] 2-methylpropanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl-methanoyl-ami no]-3-[[2-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-5-(2-meth ylpropanoyloxy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] 2-methylpropanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-methylpropionic acid [4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-[[2-[(4-amino-2-m ethyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-isobutyryloxyethyl)prop-1-enyl] disulfanyl]pent-3-enyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17- 41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)1 6-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2, 34,36,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CKHJPWQVLKHBIH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "702.29817356" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C32H46N8O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "702.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C(C)C)SSC(=C(C)N(CC2= CN=C(N=C2N)C)C=O)CCOC(=O)C(C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C(C)C)SSC(=C(C)N(CC2= CN=C(N=C2N)C)C=O)CCOC(=O)C(C)C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 247, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "702.29817356" } }, count { heavy-atom 48, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers -1 } } }