PC-Compounds ::= { { id { id cid 45101898 }, 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 }, element { s, s, o, o, o, o, o, 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, 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, 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, 20, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 31, 31, 32, 32, 32 }, aid2 { 2, 28, 31, 18, 19, 23, 29, 30, 13, 18, 39, 14, 23, 40, 19, 24, 56, 20, 29, 59, 27, 30, 60, 15, 19, 33, 16, 18, 34, 17, 35, 36, 21, 22, 37, 25, 26, 38, 23, 28, 41, 42, 43, 44, 45, 46, 47, 30, 32, 48, 49, 50, 51, 52, 53, 54, 29, 31, 55, 57, 58, 61, 62, 63, 64, 65 }, order { single, single, single, 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 } }, stereo { tetrahedral { center 13, above 8, top 19, bottom 15, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 9, top 16, bottom 18, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 11, top 23, bottom 28, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 10, top 32, bottom 30, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 12, top 29, bottom 31, below 55, 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 }, conformers { { x { { 77954, 10, -4 }, { 74128, 10, -4 }, { 45106, 10, -4 }, { 2, 10, 0 }, { 78716, 10, -4 }, { 41823, 10, -4 }, { 32506, 10, -4 }, { 38478, 10, -4 }, { 64889, 10, -4 }, { 30544, 10, -4 }, { 5565, 10, -3 }, { 51823, 10, -4 }, { 37172, 10, -4 }, { 5565, 10, -3 }, { 42172, 10, -4 }, { 5223, 10, -3 }, { 52172, 10, -4 }, { 46411, 10, -4 }, { 29239, 10, -4 }, { 64889, 10, -4 }, { 44569, 10, -4 }, { 61627, 10, -4 }, { 68716, 10, -4 }, { 39783, 10, -4 }, { 586, 10, -2 }, { 60833, 10, -4 }, { 5565, 10, -3 }, { 74128, 10, -4 }, { 51823, 10, -4 }, { 41088, 10, -4 }, { 64889, 10, -4 }, { 48566, 10, -4 }, { 43253, 10, -4 }, { 60129, 10, -4 }, { 43249, 10, -4 }, { 36346, 10, -4 }, { 51153, 10, -4 }, { 50568, 10, -4 }, { 33108, 10, -4 }, { 67261, 10, -4 }, { 72742, 10, -4 }, { 40584, 10, -4 }, { 39819, 10, -4 }, { 48554, 10, -4 }, { 59506, 10, -4 }, { 67453, 10, -4 }, { 63747, 10, -4 }, { 38441, 10, -4 }, { 53851, 10, -4 }, { 62585, 10, -4 }, { 6335, 10, -3 }, { 63933, 10, -4 }, { 66202, 10, -4 }, { 57733, 10, -4 }, { 58903, 10, -4 }, { 25625, 10, -4 }, { 74937, 10, -4 }, { 80274, 10, -4 }, { 50571, 10, -4 }, { 54645, 10, -4 }, { 68663, 10, -4 }, { 61114, 10, -4 }, { 43994, 10, -4 }, { 52754, 10, -4 }, { 53137, 10, -4 } }, y { { 873, 10, -3 }, { 17969, 10, -4 }, { -32728, 10, -4 }, { -4551, 10, -4 }, { -13575, 10, -4 }, { 873, 10, -3 }, { 28064, 10, -4 }, { -16726, 10, -4 }, { -22814, 10, -4 }, { 9191, 10, -4 }, { -509, 10, -4 }, { 27207, 10, -4 }, { -6811, 10, -4 }, { -18987, 10, -4 }, { 1849, 10, -4 }, { -959, 10, -3 }, { 1849, 10, -4 }, { -22814, 10, -4 }, { -724, 10, -4 }, { -4336, 10, -4 }, { -16017, 10, -4 }, { -1301, 10, -3 }, { -13575, 10, -4 }, { 13018, 10, -4 }, { -5812, 10, -4 }, { 6849, 10, -4 }, { 17969, 10, -4 }, { -509, 10, -4 }, { 873, 10, -3 }, { 22932, 10, -4 }, { 21795, 10, -4 }, { 3433, 10, -4 }, { -8021, 10, -4 }, { -14699, 10, -4 }, { 7955, 10, -4 }, { 3969, 10, -4 }, { -3484, 10, -4 }, { 7838, 10, -4 }, { -19826, 10, -4 }, { -28542, 10, -4 }, { -7589, 10, -4 }, { -11267, 10, -4 }, { -20002, 10, -4 }, { -20767, 10, -4 }, { -18836, 10, -4 }, { -1513, 10, -3 }, { -7184, 10, -4 }, { 6964, 10, -4 }, { -9797, 10, -4 }, { -10561, 10, -4 }, { -1826, 10, -4 }, { 148, 10, -3 }, { 9949, 10, -4 }, { 12218, 10, -4 }, { 25822, 10, -4 }, { 12965, 10, -4 }, { -6656, 10, -4 }, { -1318, 10, -4 }, { -4065, 10, -4 }, { 32728, 10, -4 }, { 26714, 10, -4 }, { 26714, 10, -4 }, { -756, 10, -4 }, { -1138, 10, -4 }, { 7622, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-up }, aid1 { 13, 14, 20, 24, 27 }, aid2 { 15, 16, 41, 32, 55 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 748, 10, 0 } }, { 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 7 }, { 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 5 }, { 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 3 }, { 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 '00000371F07BB8006000000000000000000000000000000000000000 00000000160000000000001E04100000000D28C5C004820002C000000800011010000000000000 000000818800000040120080201400000016008000001800000C00000000000000000000000000 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 "(1S,4S,7R,10S,13S)-7-isobutyl-10-isopropyl-4-methyl-15,16- dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone" }, { 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 "(1S,4S,7R,10S,13S)-4-methyl-7-(2-methylpropyl)-10-propan-2 -yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pent one" }, { 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 "(1S,4S,7R,10S,13S)-4-me thyl-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo [11.4.2]nonadecane-3,6,9,12,18-pentone" }, { 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 "(1S,4S,7R,10S,13S)-4-methyl-7-(2-methylpropyl)-10-propan-2 -yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pent one" }, { 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 "(1S,4S,7R,10S,13S)-4-methyl-7-(2-methylpropyl)-10-propan-2 -yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pent one" }, { 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 "(1S,4S,7R,10S,13S)-7-isobutyl-10-isopropyl-4-methyl-15,16- dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H33N5O5S2/c1-9(2)6-12-17(27)21-11(5)16(26)23-1 3-7-31-32-8-14(24-18(13)28)19(29)25-15(10(3)4)20(30)22-12/h9-15H,6-8H2,1-5H3,( H,21,27)(H,22,30)(H,23,26)(H,24,28)(H,25,29)/t11-,12+,13+,14+,15-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UQCLCXDOXVZEOA-JARUQAPTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 7, 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 "487.19231152" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H33N5O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "487.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)C(C)C)NC2=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]1C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(= O)N1)CC(C)C)C(C)C)NC2=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 { 196, 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 "487.19231152" } }, count { heavy-atom 32, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }