PC-Compounds ::= { { id { id cid 70789789 }, 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 }, element { s, 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, 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, 2, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 22, 23, 24, 24, 24, 25, 25, 25, 28, 28, 28 }, aid2 { 3, 4, 6, 15, 23, 26, 27, 9, 12, 21, 26, 26, 27, 52, 10, 14, 29, 11, 30, 31, 13, 32, 33, 13, 34, 35, 36, 37, 38, 39, 40, 16, 17, 18, 41, 19, 42, 20, 43, 20, 44, 21, 23, 24, 25, 45, 46, 49, 27, 47, 48, 28, 50, 51, 53, 54, 55 }, order { double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 14, below 29, 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 }, conformers { { x { { 3, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { 26865, 10, -4 }, { 3, 10, 0 }, { 3809, 10, -3 }, { 40878, 10, -4 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 2134, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 38621, 10, -4 }, { 2191, 10, -3 }, { 42688, 10, -4 }, { 44499, 10, -4 }, { 35, 10, -1 }, { 3681, 10, -3 }, { 40432, 10, -4 }, { 3866, 10, -3 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 33985, 10, -4 }, { 26015, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 4422, 10, -3 }, { 5269, 10, -3 }, { 5042, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 33481, 10, -4 }, { 34314, 10, -4 }, { 47828, 10, -4 }, { 46995, 10, -4 }, { 16013, 10, -4 }, { 49639, 10, -4 }, { 48806, 10, -4 }, { 47044, 10, -4 }, { 34768, 10, -4 }, { 3791, 10, -3 }, { 46095, 10, -4 } }, y { { 38533, 10, -4 }, { -16856, 10, -4 }, { 38533, 10, -4 }, { 38533, 10, -4 }, { -35127, 10, -4 }, { 48533, 10, -4 }, { -7345, 10, -4 }, { -24946, 10, -4 }, { 53533, 10, -4 }, { 63533, 10, -4 }, { 68533, 10, -4 }, { 53533, 10, -4 }, { 63533, 10, -4 }, { 48533, 10, -4 }, { 28533, 10, -4 }, { 23533, 10, -4 }, { 23533, 10, -4 }, { 13533, 10, -4 }, { 13533, 10, -4 }, { 8533, 10, -4 }, { -1467, 10, -4 }, { -51307, 10, -4 }, { -7345, 10, -4 }, { -42172, 10, -4 }, { -59397, 10, -4 }, { -16856, 10, -4 }, { -34081, 10, -4 }, { -68533, 10, -4 }, { 47333, 10, -4 }, { 62456, 10, -4 }, { 69359, 10, -4 }, { 73282, 10, -4 }, { 73282, 10, -4 }, { 54609, 10, -4 }, { 47706, 10, -4 }, { 69359, 10, -4 }, { 62456, 10, -4 }, { 43163, 10, -4 }, { 45433, 10, -4 }, { 53902, 10, -4 }, { 26633, 10, -4 }, { 26633, 10, -4 }, { 10433, 10, -4 }, { 10433, 10, -4 }, { -4784, 10, -3 }, { -55767, 10, -4 }, { -45639, 10, -4 }, { -37712, 10, -4 }, { -5429, 10, -4 }, { -62864, 10, -4 }, { -54937, 10, -4 }, { -24298, 10, -4 }, { -66011, 10, -4 }, { -74197, 10, -4 }, { -71054, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 9, 15, 15, 16, 17, 18, 19, 21 }, aid2 { 23, 26, 21, 26, 14, 16, 17, 18, 19, 20, 20, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 615, 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 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 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 '00000371E07B30006000000000000000000000000001600000003C40 0000000000000001C000001E04104000000C28C5DE04B39192C8100AAC0325727470C2F0B9610A 3909883D3824988820B2A099118420086891028888271880800E10000000000000002000000000 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 "N-[4-[4-[(2-methyl-1-piperidyl)sulfonyl]phenyl]thiazol-2-y l]pentanamide" }, { 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 "N-[4-[4-[(2-methyl-1-piperidinyl)sulfonyl]phenyl]-2-thiazo lyl]pentanamide" }, { 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 "N-[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,3 -thiazol-2-yl]pentanamide" }, { 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 "N-[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazo l-2-yl]pentanamide" }, { 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 "N-[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazo l-2-yl]pentanamide" }, { 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 "N-[4-[4-(2-methylpiperidino)sulfonylphenyl]thiazol-2-yl]va leramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H27N3O3S2/c1-3-4-8-19(24)22-20-21-18(14-27-20) 16-9-11-17(12-10-16)28(25,26)23-13-6-5-7-15(23)2/h9-12,14-15H,3-8,13H2,1-2H3,( H,21,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FBAASXCYMQQQEN-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 { 39, 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 "421.14938408" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H27N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCCCC3C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCCCC3C" }, { 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 { 116, 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 "421.14938408" } }, count { heavy-atom 28, 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 } } }