PC-Compounds ::= { { id { id cid 49842897 }, 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 }, element { s, o, o, o, 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, 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, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 2, 3, 5, 13, 12, 8, 10, 12, 16, 37, 14, 25, 9, 12, 30, 11, 31, 32, 11, 33, 34, 35, 36, 14, 15, 17, 18, 38, 20, 21, 19, 22, 19, 39, 40, 24, 26, 23, 41, 27, 42, 28, 29, 28, 43, 27, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 30, 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 }, conformers { { x { { 78916, 10, -4 }, { 68916, 10, -4 }, { 88916, 10, -4 }, { 59236, 10, -4 }, { 78916, 10, -4 }, { 53884, 10, -4 }, { 96516, 10, -4 }, { 70826, 10, -4 }, { 73916, 10, -4 }, { 87006, 10, -4 }, { 83916, 10, -4 }, { 61316, 10, -4 }, { 78916, 10, -4 }, { 87576, 10, -4 }, { 70256, 10, -4 }, { 44374, 10, -4 }, { 87576, 10, -4 }, { 70256, 10, -4 }, { 78916, 10, -4 }, { 42294, 10, -4 }, { 36942, 10, -4 }, { 96516, 10, -4 }, { 27431, 10, -4 }, { 32784, 10, -4 }, { 105577, 10, -4 }, { 49726, 10, -4 }, { 105577, 10, -4 }, { 25352, 10, -4 }, { 2, 10, 0 }, { 69856, 10, -4 }, { 67852, 10, -4 }, { 74564, 10, -4 }, { 9267, 10, -3 }, { 90106, 10, -4 }, { 83268, 10, -4 }, { 89981, 10, -4 }, { 55173, 10, -4 }, { 64887, 10, -4 }, { 64887, 10, -4 }, { 78916, 10, -4 }, { 38231, 10, -4 }, { 96444, 10, -4 }, { 31495, 10, -4 }, { 110934, 10, -4 }, { 53874, 10, -4 }, { 54333, 10, -4 }, { 45577, 10, -4 }, { 110934, 10, -4 }, { 19456, 10, -4 }, { 15851, 10, -4 }, { 15392, 10, -4 }, { 24149, 10, -4 } }, y { { -1833, 10, -4 }, { -1833, 10, -4 }, { -1833, 10, -4 }, { -4839, 10, -4 }, { -11833, 10, -4 }, { -21312, 10, -4 }, { 7821, 10, -4 }, { -1771, 10, -3 }, { -27221, 10, -4 }, { -1771, 10, -3 }, { -27221, 10, -4 }, { -1462, 10, -3 }, { 8167, 10, -4 }, { 13167, 10, -4 }, { 13167, 10, -4 }, { -18222, 10, -4 }, { 23167, 10, -4 }, { 23167, 10, -4 }, { 28167, 10, -4 }, { -844, 10, -3 }, { -24913, 10, -4 }, { 28514, 10, -4 }, { -21823, 10, -4 }, { -535, 10, -3 }, { 12959, 10, -4 }, { -1749, 10, -4 }, { 23375, 10, -4 }, { -12041, 10, -4 }, { -28514, 10, -4 }, { -11587, 10, -4 }, { -2851, 10, -3 }, { -33387, 10, -4 }, { -20232, 10, -4 }, { -12341, 10, -4 }, { -33387, 10, -4 }, { -2851, 10, -3 }, { -27376, 10, -4 }, { 10067, 10, -4 }, { 26267, 10, -4 }, { 34367, 10, -4 }, { -30977, 10, -4 }, { 34714, 10, -4 }, { 715, 10, -4 }, { 9838, 10, -4 }, { -6356, 10, -4 }, { 24, 10, -2 }, { 2859, 10, -4 }, { 26496, 10, -4 }, { -10125, 10, -4 }, { -23906, 10, -4 }, { -32662, 10, -4 }, { -33121, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 13, 13, 14, 15, 16, 16, 17, 17, 18, 20, 21, 22, 23, 24, 25 }, aid2 { 14, 25, 12, 14, 15, 17, 18, 20, 21, 19, 22, 19, 24, 23, 27, 28, 28, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 692, 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 5 }, { 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 1 }, { 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 4 }, { 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 '00000371E07B30004000000000000000000000000001600000003C60 80000000000000B1F400001E04104000000C28C1DE043EC1F2C81002A80335775470C280303102 2008D83DB864980860F2C091B1942008609400C8C8071881800E400000C0000201008000018000 040200000000000000'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 "(2S)-N-(2,5-dimethylphenyl)-1-(8-quinolylsulfonyl)pyrrolid ine-2-carboxamide" }, { 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 "(2S)-N-(2,5-dimethylphenyl)-1-(8-quinolinylsulfonyl)-2-pyr rolidinecarboxamide" }, { 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 "(2S)-N-(2,5-dimethylphenyl)-1-quinolin-8-yls ulfonylpyrrolidine-2-carboxamide" }, { 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 "(2S)-N-(2,5-dimethylphenyl)-1-quinolin-8-ylsulfonylpyrroli dine-2-carboxamide" }, { 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 "(2S)-N-(2,5-dimethylphenyl)-1-quinolin-8-ylsulfonyl-pyrrol idine-2-carboxamide" }, { 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 "(2S)-N-(2,5-dimethylphenyl)-1-(8-quinolylsulfonyl)pyrrolid ine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H23N3O3S/c1-15-10-11-16(2)18(14-15)24-22(26)19 -8-5-13-25(19)29(27,28)20-9-3-6-17-7-4-12-23-21(17)20/h3-4,6-7,9-12,14,19H,5,8 ,13H2,1-2H3,(H,24,26)/t19-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QJNWPHOXGBKSAD-IBGZPJMESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 35, 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 "409.14601278" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C=C1)C)NC(=O)C2CCCN2S(=O)(=O)C3=CC=CC4=C3N=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C=C1)C)NC(=O)[C@@H]2CCCN2S(=O)(=O)C3=CC=CC4=C3N= CC=C4" }, { 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 { 878, 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 "409.14601278" } }, count { heavy-atom 29, 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 } } }