PC-Compounds ::= { { id { id cid 24792060 }, 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 }, element { s, o, o, o, o, o, 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, 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, 1, 1, 2, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 26, 27, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 41, 41, 41 }, aid2 { 3, 4, 8, 24, 14, 25, 40, 14, 15, 18, 22, 23, 25, 30, 31, 32, 33, 34, 12, 13, 14, 42, 13, 43, 44, 45, 46, 17, 27, 47, 20, 21, 25, 48, 19, 49, 50, 19, 28, 26, 22, 51, 52, 23, 53, 54, 55, 56, 57, 58, 26, 29, 59, 60, 61, 62, 29, 63, 64, 32, 65, 66, 33, 67, 68, 69, 70, 71, 72, 35, 36, 37, 73, 38, 74, 39, 75, 39, 76, 40, 41, 77, 78, 79 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 7, top 17, bottom 27, below 47, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { 123923, 10, -4 }, { 155794, 10, -4 }, { 118923, 10, -4 }, { 128923, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 159366, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 172258, 10, -4 }, { 179701, 10, -4 }, { 181763, 10, -4 }, { 162473, 10, -4 }, { 165202, 10, -4 }, { 97942, 10, -4 }, { 159366, 10, -4 }, { 149904, 10, -4 }, { 149904, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 132583, 10, -4 }, { 89282, 10, -4 }, { 141244, 10, -4 }, { 175202, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 171922, 10, -4 }, { 176424, 10, -4 }, { 185453, 10, -4 }, { 187959, 10, -4 }, { 180889, 10, -4 }, { 168019, 10, -4 }, { 92573, 10, -4 }, { 16474, 10, -3 }, { 156856, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 91836, 10, -4 }, { 95822, 10, -4 }, { 121369, 10, -4 }, { 117383, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 141244, 10, -4 }, { 175202, 10, -4 }, { 181402, 10, -4 }, { 175202, 10, -4 }, { 141244, 10, -4 }, { 127214, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 3147, 10, -4 }, { -31849, 10, -4 }, { -5514, 10, -4 }, { 11807, 10, -4 }, { 33147, 10, -4 }, { -21853, 10, -4 }, { -14901, 10, -4 }, { 8147, 10, -4 }, { 18147, 10, -4 }, { 8147, 10, -4 }, { -26468, 10, -4 }, { -33147, 10, -4 }, { -23362, 10, -4 }, { -24406, 10, -4 }, { -6853, 10, -4 }, { 18147, 10, -4 }, { 1194, 10, -4 }, { -11853, 10, -4 }, { -1853, 10, -4 }, { 23147, 10, -4 }, { 8147, 10, -4 }, { 18147, 10, -4 }, { 3147, 10, -4 }, { -1853, 10, -4 }, { 23147, 10, -4 }, { 3147, 10, -4 }, { -6853, 10, -4 }, { -16853, 10, -4 }, { -11853, 10, -4 }, { 23147, 10, -4 }, { 8147, 10, -4 }, { 18147, 10, -4 }, { 3147, 10, -4 }, { 3147, 10, -4 }, { 8147, 10, -4 }, { -6853, 10, -4 }, { 3147, 10, -4 }, { -11853, 10, -4 }, { -6853, 10, -4 }, { -11853, 10, -4 }, { -6853, 10, -4 }, { -20277, 10, -4 }, { -3841, 10, -3 }, { -35459, 10, -4 }, { -23567, 10, -4 }, { -17223, 10, -4 }, { -12376, 10, -4 }, { 15047, 10, -4 }, { 4286, 10, -4 }, { 6863, 10, -4 }, { 27896, 10, -4 }, { 27896, 10, -4 }, { 9223, 10, -4 }, { 232, 10, -3 }, { 1707, 10, -3 }, { 23973, 10, -4 }, { -1603, 10, -4 }, { -1603, 10, -4 }, { 9347, 10, -4 }, { -13053, 10, -4 }, { -6853, 10, -4 }, { -653, 10, -4 }, { -23053, 10, -4 }, { -14953, 10, -4 }, { 27896, 10, -4 }, { 27896, 10, -4 }, { 232, 10, -3 }, { 9223, 10, -4 }, { 23973, 10, -4 }, { 1707, 10, -3 }, { -1603, 10, -4 }, { -1603, 10, -4 }, { 14347, 10, -4 }, { -9953, 10, -4 }, { 6247, 10, -4 }, { -18053, 10, -4 }, { -1484, 10, -4 }, { -3753, 10, -4 }, { -12223, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 18, 18, 19, 24, 24, 28, 34, 34, 35, 36, 37, 38 }, aid2 { 27, 19, 28, 26, 26, 29, 29, 35, 36, 37, 38, 39, 39 } } } } } }, 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 { 11, 10, 2 } }, { 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 0 }, { 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 '00000371F07BB8004000000000000000000018000001600000003C78 81000000000058014000001E04004000000D2CC1D80432C1830000028802A5525070C200102502 000888190864C8086032C09591942108608600C8C9871C89809E08040080000200001008010000 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 "1-[4-[4-[1-[1-(cyclopropanecarbonyl)-2-methyl-indolin-5-yl ]sulfonylpiperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone" }, { 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 "1-[4-[4-[[1-[[1-[cyclopropyl(oxo)methyl]-2-methyl-2,3-dihy droindol-5-yl]sulfonyl]-4-piperidinyl]-oxomethyl]-1-piperazinyl]phenyl]ethanone" }, { 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 "1-[4-[4-[1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro indol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone" }, { 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 "1-[4-[4-[1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro indol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone" }, { 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 "1-[4-[4-[1-[(1-cyclopropylcarbonyl-2-methyl-2,3-dihydroind ol-5-yl)sulfonyl]piperidin-4-yl]carbonylpiperazin-1-yl]phenyl]ethanone" }, { 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 "1-[4-[4-[1-[1-(cyclopropanecarbonyl)-2-methyl-indolin-5-yl ]sulfonylisonipecotoyl]piperazino]phenyl]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C31H38N4O5S/c1-21-19-26-20-28(9-10-29(26)35(21)31 (38)24-3-4-24)41(39,40)34-13-11-25(12-14-34)30(37)33-17-15-32(16-18-33)27-7-5- 23(6-8-27)22(2)36/h5-10,20-21,24-25H,3-4,11-19H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NJCPXRBJOBQJGQ-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 { 26, 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 "578.25629150" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H38N4O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "578.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2=C(N1C(=O)C3CC3)C=CC(=C2)S(=O)(=O)N4CCC(CC4)C(=O)N5C CN(CC5)C6=CC=C(C=C6)C(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2=C(N1C(=O)C3CC3)C=CC(=C2)S(=O)(=O)N4CCC(CC4)C(=O)N5C CN(CC5)C6=CC=C(C=C6)C(=O)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 { 107, 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 "578.25629150" } }, count { heavy-atom 41, 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 } } }