PC-Compounds ::= { { id { id cid 25339024 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 21, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 30, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 2, 3, 7, 18, 20, 22, 31, 12, 13, 20, 22, 23, 16, 22, 47, 26, 27, 53, 28, 31, 57, 14, 36, 37, 15, 38, 39, 15, 40, 41, 42, 43, 17, 20, 44, 19, 45, 46, 24, 25, 21, 27, 26, 32, 31, 48, 49, 29, 50, 30, 51, 33, 52, 29, 30, 54, 55, 34, 56, 35, 58, 35, 59, 60 }, order { double, double, single, single, 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, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 16, above 9, top 20, bottom 17, below 44, parity counterclockwise, 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 }, conformers { { x { { 135999, 10, -4 }, { 138095, 10, -4 }, { 133903, 10, -4 }, { 58772, 10, -4 }, { 84892, 10, -4 }, { 93257, 10, -4 }, { 145776, 10, -4 }, { 73701, 10, -4 }, { 67094, 10, -4 }, { 46783, 10, -4 }, { 96887, 10, -4 }, { 149828, 10, -4 }, { 153219, 10, -4 }, { 159775, 10, -4 }, { 161871, 10, -4 }, { 59674, 10, -4 }, { 49889, 10, -4 }, { 126221, 10, -4 }, { 46783, 10, -4 }, { 63758, 10, -4 }, { 3732, 10, -3 }, { 75763, 10, -4 }, { 80405, 10, -4 }, { 123147, 10, -4 }, { 119517, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 106665, 10, -4 }, { 113369, 10, -4 }, { 109739, 10, -4 }, { 90183, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 143928, 10, -4 }, { 151107, 10, -4 }, { 156872, 10, -4 }, { 148619, 10, -4 }, { 159764, 10, -4 }, { 16594, 10, -3 }, { 167764, 10, -4 }, { 164403, 10, -4 }, { 58059, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 66436, 10, -4 }, { 82738, 10, -4 }, { 75153, 10, -4 }, { 127304, 10, -4 }, { 121422, 10, -4 }, { 58819, 10, -4 }, { 48709, 10, -4 }, { 111463, 10, -4 }, { 105582, 10, -4 }, { 2866, 10, -3 }, { 94981, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 15848, 10, -4 }, { 25626, 10, -4 }, { 607, 10, -3 }, { 2122, 10, -3 }, { -2379, 10, -4 }, { 7297, 10, -4 }, { 13752, 10, -4 }, { 11489, 10, -4 }, { -3281, 10, -4 }, { -24239, 10, -4 }, { 24232, 10, -4 }, { 461, 10, -3 }, { 20431, 10, -4 }, { 5638, 10, -4 }, { 15416, 10, -4 }, { 3423, 10, -4 }, { 1361, 10, -4 }, { 17944, 10, -4 }, { -8144, 10, -4 }, { 12551, 10, -4 }, { -11192, 10, -4 }, { 1704, 10, -4 }, { 18909, 10, -4 }, { 2746, 10, -3 }, { 10525, 10, -4 }, { -21192, 10, -4 }, { -16192, 10, -4 }, { 22136, 10, -4 }, { 29556, 10, -4 }, { 12621, 10, -4 }, { 16813, 10, -4 }, { -6192, 10, -4 }, { -26192, 10, -4 }, { -11192, 10, -4 }, { -21192, 10, -4 }, { 2704, 10, -4 }, { -1457, 10, -4 }, { 2544, 10, -3 }, { 24587, 10, -4 }, { -562, 10, -4 }, { 4979, 10, -4 }, { 1349, 10, -3 }, { 21075, 10, -4 }, { -2563, 10, -4 }, { 7557, 10, -4 }, { 2234, 10, -4 }, { -9446, 10, -4 }, { 24653, 10, -4 }, { 22203, 10, -4 }, { 32061, 10, -4 }, { 4625, 10, -4 }, { -16192, 10, -4 }, { -30132, 10, -4 }, { 35456, 10, -4 }, { 802, 10, -3 }, { 8, 10, -4 }, { 30132, 10, -4 }, { -32392, 10, -4 }, { -8092, 10, -4 }, { -24292, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 16, 18, 18, 19, 19, 21, 21, 24, 25, 26, 28, 28, 32, 33, 34 }, aid2 { 26, 27, 17, 24, 25, 21, 27, 26, 32, 29, 30, 33, 29, 30, 34, 35, 35 } } } } } }, 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 { 923, 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 6 }, { 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 3 }, { 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 7 }, { 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 '00000371E07BB800400000000000000000000000000162C580003060 0000000000005801F400001E04104000000C28C1DE043DC1F3C99002A80335775470C280303102 2008D9B9B864988860F2C091B1942008689722C8C8071889C08E80040000000200000008000000 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 "2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-imidazolidin-1-y l]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide" }, { 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 "2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1-imidazolidinyl ]-N-[4-(1-pyrrolidinylsulfonyl)phenyl]acetamide" }, { 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 "2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimi dazolidin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide" }, { 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 "2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl ]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide" }, { 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 "2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-bis(oxidanylidene)imid azolidin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)ethanamide" }, { 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 "2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-diketo-imidazolidin-1- yl]-N-(4-pyrrolidinosulfonylphenyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H25N5O5S/c30-22(26-17-7-9-18(10-8-17)35(33,34) 28-11-3-4-12-28)15-29-23(31)21(27-24(29)32)13-16-14-25-20-6-2-1-5-19(16)20/h1- 2,5-10,14,21,25H,3-4,11-13,15H2,(H,26,30)(H,27,32)/t21-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DXWCLMOYEPXWAL-OAQYLSRUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 18, 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 "495.15764009" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H25N5O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "495.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)CN3C(=O)C(NC3=O)CC4=C NC5=CC=CC=C54" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)CN3C(=O)[C@H](NC3=O)C C4=CNC5=CC=CC=C54" }, { 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 { 14, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "495.15764009" } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }