PC-Compounds ::= { { id { id cid 4841370 }, 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, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 21, 21, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35 }, aid2 { 2, 3, 7, 23, 17, 20, 22, 12, 13, 14, 15, 17, 18, 20, 22, 16, 22, 49, 25, 26, 51, 14, 36, 37, 15, 38, 39, 40, 41, 42, 43, 19, 20, 44, 18, 45, 46, 21, 47, 48, 24, 25, 27, 28, 26, 29, 50, 30, 32, 52, 33, 53, 31, 54, 34, 55, 34, 56, 35, 57, 35, 58, 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, single, single, single, double, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 10, top 19, bottom 20, below 44, 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 }, conformers { { x { { 117, 10, -1 }, { 124419, 10, -4 }, { 10958, 10, -3 }, { 93257, 10, -4 }, { 58772, 10, -4 }, { 84892, 10, -4 }, { 110295, 10, -4 }, { 96887, 10, -4 }, { 73701, 10, -4 }, { 67094, 10, -4 }, { 46783, 10, -4 }, { 100518, 10, -4 }, { 113369, 10, -4 }, { 93813, 10, -4 }, { 106665, 10, -4 }, { 59674, 10, -4 }, { 90183, 10, -4 }, { 80405, 10, -4 }, { 49889, 10, -4 }, { 63758, 10, -4 }, { 46783, 10, -4 }, { 75763, 10, -4 }, { 123704, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 12063, 10, -3 }, { 133482, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 127334, 10, -4 }, { 140186, 10, -4 }, { 2, 10, 0 }, { 137112, 10, -4 }, { 10285, 10, -3 }, { 95265, 10, -4 }, { 117178, 10, -4 }, { 118848, 10, -4 }, { 90005, 10, -4 }, { 88334, 10, -4 }, { 104332, 10, -4 }, { 111917, 10, -4 }, { 58059, 10, -4 }, { 82738, 10, -4 }, { 75153, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 66436, 10, -4 }, { 58819, 10, -4 }, { 48709, 10, -4 }, { 114568, 10, -4 }, { 135387, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 125429, 10, -4 }, { 146248, 10, -4 }, { 14631, 10, -4 }, { 141269, 10, -4 } }, y { { 26134, 10, -4 }, { 1943, 10, -3 }, { 32839, 10, -4 }, { -13061, 10, -4 }, { 863, 10, -4 }, { -22737, 10, -4 }, { 18714, 10, -4 }, { 3875, 10, -4 }, { -8869, 10, -4 }, { -23639, 10, -4 }, { -44597, 10, -4 }, { 20811, 10, -4 }, { 9199, 10, -4 }, { 13391, 10, -4 }, { 1779, 10, -4 }, { -16935, 10, -4 }, { -3545, 10, -4 }, { -1449, 10, -4 }, { -18997, 10, -4 }, { -7806, 10, -4 }, { -28502, 10, -4 }, { -18654, 10, -4 }, { 33554, 10, -4 }, { -3155, 10, -3 }, { -3655, 10, -3 }, { -4155, 10, -3 }, { 4307, 10, -3 }, { 31458, 10, -4 }, { -2655, 10, -3 }, { -4655, 10, -3 }, { -3155, 10, -3 }, { 5049, 10, -3 }, { 38878, 10, -4 }, { -4155, 10, -3 }, { 48394, 10, -4 }, { 26555, 10, -4 }, { 24105, 10, -4 }, { 4306, 10, -4 }, { 121, 10, -2 }, { 18283, 10, -4 }, { 1049, 10, -3 }, { -3966, 10, -4 }, { -1516, 10, -4 }, { -22921, 10, -4 }, { 4296, 10, -4 }, { 1846, 10, -4 }, { -128, 10, -2 }, { -18123, 10, -4 }, { -29804, 10, -4 }, { -3655, 10, -3 }, { -5049, 10, -3 }, { 4437, 10, -3 }, { 25558, 10, -4 }, { -20349, 10, -4 }, { -52749, 10, -4 }, { -2845, 10, -3 }, { 5639, 10, -3 }, { 37578, 10, -4 }, { -4465, 10, -3 }, { 52994, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 16, 21, 21, 23, 23, 24, 24, 26, 27, 28, 29, 30, 31, 32, 33 }, aid2 { 25, 26, 19, 24, 25, 27, 28, 26, 29, 30, 32, 33, 31, 34, 34, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 2 }, { 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 6 }, { 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 '00000371E07BB800400000000000000000000000000162C000003C60 8000000000005801F400001E04104000000C28C1DE043DC1F3C99002A80335775470C280303102 2008D9B9B864988860F2C091B1942008689722C8C8071889C08E80000000000200000000000000 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-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxo-ethyl]-5-(1 H-indol-3-ylmethyl)imidazolidine-2,4-dione" }, { 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-[4-(benzenesulfonyl)-1-piperazinyl]-2-oxoethyl]-5-(1H -indol-3-ylmethyl)imidazolidine-2,4-dione" }, { 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-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(1< I>H-indol-3-ylmethyl)imidazolidine-2,4-dione" }, { 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-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(1H -indol-3-ylmethyl)imidazolidine-2,4-dione" }, { 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 "5-(1H-indol-3-ylmethyl)-3-[2-oxidanylidene-2-[4-(phenylsul fonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione" }, { 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-(4-besylpiperazino)-2-keto-ethyl]-5-(1H-indol-3-ylmet hyl)hydantoin" }, { 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(27-10-12-28(13-11-27)35(33,34) 18-6-2-1-3-7-18)16-29-23(31)21(26-24(29)32)14-17-15-25-20-9-5-4-8-19(17)20/h1- 9,15,21,25H,10-14,16H2,(H,26,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DEIAIICLLXLSGA-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 { 14, 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 "C1CN(CCN1C(=O)CN2C(=O)C(NC2=O)CC3=CNC4=CC=CC=C43)S(=O)(=O) C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1C(=O)CN2C(=O)C(NC2=O)CC3=CNC4=CC=CC=C43)S(=O)(=O) C5=CC=CC=C5" }, { 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 { 131, 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 "495.15764009" } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }