PC-Compounds ::= { { id { id cid 53119128 }, 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 }, element { br, s, s, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 22, 4, 5, 7, 17, 17, 22, 16, 13, 14, 16, 18, 42, 10, 11, 12, 29, 13, 30, 31, 14, 32, 33, 15, 16, 34, 35, 36, 37, 38, 39, 40, 41, 19, 20, 43, 44, 21, 45, 23, 24, 22, 46, 25, 47, 26, 48, 27, 49, 27, 50, 28, 51, 52, 53 }, order { single, double, double, single, single, single, single, 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, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 15, bottom 16, below 34, 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 }, conformers { { x { { 2, 10, 0 }, { 30878, 10, -4 }, { 22788, 10, -4 }, { 20878, 10, -4 }, { 40878, 10, -4 }, { 48198, 10, -4 }, { 30878, 10, -4 }, { 39538, 10, -4 }, { 30878, 10, -4 }, { 22218, 10, -4 }, { 39538, 10, -4 }, { 30878, 10, -4 }, { 22218, 10, -4 }, { 39538, 10, -4 }, { 22218, 10, -4 }, { 39538, 10, -4 }, { 30878, 10, -4 }, { 48198, 10, -4 }, { 38968, 10, -4 }, { 48198, 10, -4 }, { 35878, 10, -4 }, { 25878, 10, -4 }, { 56859, 10, -4 }, { 39538, 10, -4 }, { 56859, 10, -4 }, { 39538, 10, -4 }, { 48198, 10, -4 }, { 48198, 10, -4 }, { 36247, 10, -4 }, { 20097, 10, -4 }, { 16112, 10, -4 }, { 45644, 10, -4 }, { 41659, 10, -4 }, { 30878, 10, -4 }, { 16112, 10, -4 }, { 20097, 10, -4 }, { 41659, 10, -4 }, { 45644, 10, -4 }, { 25318, 10, -4 }, { 16848, 10, -4 }, { 19118, 10, -4 }, { 34169, 10, -4 }, { 50319, 10, -4 }, { 54304, 10, -4 }, { 44865, 10, -4 }, { 39522, 10, -4 }, { 62228, 10, -4 }, { 34169, 10, -4 }, { 62228, 10, -4 }, { 34169, 10, -4 }, { 54398, 10, -4 }, { 48198, 10, -4 }, { 41998, 10, -4 } }, y { { -66739, 10, -4 }, { -33261, 10, -4 }, { -49139, 10, -4 }, { -33261, 10, -4 }, { -33261, 10, -4 }, { 6739, 10, -4 }, { -23261, 10, -4 }, { 21739, 10, -4 }, { -3261, 10, -4 }, { -8261, 10, -4 }, { -8261, 10, -4 }, { 6739, 10, -4 }, { -18261, 10, -4 }, { -18261, 10, -4 }, { 11739, 10, -4 }, { 11739, 10, -4 }, { -43261, 10, -4 }, { 26739, 10, -4 }, { -49139, 10, -4 }, { 36739, 10, -4 }, { -58649, 10, -4 }, { -58649, 10, -4 }, { 41739, 10, -4 }, { 41739, 10, -4 }, { 51739, 10, -4 }, { 51739, 10, -4 }, { 56739, 10, -4 }, { 66739, 10, -4 }, { -161, 10, -4 }, { -2435, 10, -4 }, { -9337, 10, -4 }, { -9337, 10, -4 }, { -2435, 10, -4 }, { 12939, 10, -4 }, { -17184, 10, -4 }, { -24087, 10, -4 }, { -24087, 10, -4 }, { -17184, 10, -4 }, { 17109, 10, -4 }, { 14839, 10, -4 }, { 637, 10, -3 }, { 24839, 10, -4 }, { 20913, 10, -4 }, { 27816, 10, -4 }, { -47223, 10, -4 }, { -63665, 10, -4 }, { 38639, 10, -4 }, { 38639, 10, -4 }, { 54839, 10, -4 }, { 54839, 10, -4 }, { 66739, 10, -4 }, { 72939, 10, -4 }, { 66739, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 12, 17, 19, 20, 20, 21, 23, 24, 25, 26 }, aid2 { 17, 22, 15, 19, 21, 23, 24, 22, 25, 26, 27, 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 { 624, 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 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 '00000371E07B30006010000000000000000000000001200000003C40 0000000000000001C000001E04504000012D00C1D804320182C0000A8C0221521070C301902008 144888990804A8082032A09111842008609600A88A171881000EC0000000000000008000000000 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 "2-[1-[(5-bromo-2-thienyl)sulfonyl]-4-piperidyl]-N-(p-tolyl methyl)propanamide" }, { 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-[1-[(5-bromo-2-thiophenyl)sulfonyl]-4-piperidinyl]-N-[(4 -methylphenyl)methyl]propanamide" }, { 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-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-methylphenyl)methyl]propanamide" }, { 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-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-m ethylphenyl)methyl]propanamide" }, { 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-[1-(5-bromanylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-[( 4-methylphenyl)methyl]propanamide" }, { 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-[1-[(5-bromo-2-thienyl)sulfonyl]-4-piperidyl]-N-(4-methy lbenzyl)propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H25BrN2O3S2/c1-14-3-5-16(6-4-14)13-22-20(24)15 (2)17-9-11-23(12-10-17)28(25,26)19-8-7-18(21)27-19/h3-8,15,17H,9-13H2,1-2H3,(H ,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MSRDVGJPFKSGHX-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 { 45, 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 "484.04900" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H25BrN2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "485.5" }, { 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)CNC(=O)C(C)C2CCN(CC2)S(=O)(=O)C3=CC=C(S3)Br" }, { 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)CNC(=O)C(C)C2CCN(CC2)S(=O)(=O)C3=CC=C(S3)Br" }, { 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 { 103, 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 "484.04900" } }, 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 } } }