PC-Compounds ::= { { id { id cid 60159319 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 3, 4, 5, 18, 13, 10, 12, 13, 14, 15, 16, 17, 19, 9, 10, 13, 35, 11, 36, 37, 38, 39, 12, 40, 41, 42, 43, 16, 44, 45, 17, 46, 47, 48, 49, 50, 51, 21, 22, 24, 52, 53, 23, 27, 28, 29, 25, 54, 26, 55, 25, 26, 30, 31, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 32, 67, 33, 68, 34, 69, 34, 70, 71 }, order { double, double, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 35, 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 }, conformers { { x { { 3, 10, 0 }, { 55981, 10, -4 }, { 4, 10, 0 }, { 2, 10, 0 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 2134, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 55981, 10, -4 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 73301, 10, -4 }, { 73301, 10, -4 }, { 3866, 10, -3 }, { 33985, 10, -4 }, { 26015, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 32554, 10, -4 }, { 3654, 10, -3 }, { 58101, 10, -4 }, { 62087, 10, -4 }, { 3654, 10, -3 }, { 32554, 10, -4 }, { 62087, 10, -4 }, { 58101, 10, -4 }, { 452, 10, -2 }, { 41215, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 238, 10, -2 }, { 3, 10, 0 }, { 362, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 4, 10, 0 }, { 462, 10, -2 }, { 4, 10, 0 }, { 50611, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 78671, 10, -4 }, { 78671, 10, -4 } }, y { { -2, 10, 0 }, { 5, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { -3, 10, 0 }, { 5, 10, 0 }, { -6, 10, 0 }, { -35, 10, -1 }, { -35, 10, -1 }, { -5, 10, 0 }, { 55, 10, -1 }, { -45, 10, -1 }, { -45, 10, -1 }, { -7, 10, 0 }, { -6, 10, 0 }, { -6, 10, 0 }, { 65, 10, -1 }, { 5, 10, 0 }, { 7, 10, 0 }, { 55, 10, -1 }, { 65, 10, -1 }, { 112, 10, -2 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { -319, 10, -2 }, { -319, 10, -2 }, { -481, 10, -2 }, { -481, 10, -2 }, { -7, 10, 0 }, { -762, 10, -2 }, { -7, 10, 0 }, { -538, 10, -2 }, { -6, 10, 0 }, { -662, 10, -2 }, { -662, 10, -2 }, { -6, 10, 0 }, { -538, 10, -2 }, { 681, 10, -2 }, { 438, 10, -2 }, { 762, 10, -2 }, { 519, 10, -2 }, { 681, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 18, 18, 21, 22, 23, 23, 24, 24, 30, 31, 32, 33 }, aid2 { 13, 21, 22, 25, 26, 25, 26, 30, 31, 32, 33, 34, 34 } } } } } }, 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 { 766, 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 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 '00000371F07B30004000000000000000000000000000000000003C78 81000000000000014000001E04004000000F00C1D804320183000002880221521070C200102000 0008881908048808603A80D1119420086086008888071881C00F90000000000000002000000000 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 "(4-benzylpiperazin-1-yl)-[1-(4-tert-butylphenyl)sulfonyl-3 -piperidyl]methanone" }, { 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-tert-butylphenyl)sulfonyl-3-piperidinyl]-[4-(phenylm ethyl)-1-piperazinyl]methanone" }, { 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 "(4-benzylpiperazin-1-yl)-[1-(4-tert-butylphenyl)sul fonylpiperidin-3-yl]methanone" }, { 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 "(4-benzylpiperazin-1-yl)-[1-(4-tert-butylphenyl)sulfonylpi peridin-3-yl]methanone" }, { 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-tert-butylphenyl)sulfonylpiperidin-3-yl]-[4-(phenylm ethyl)piperazin-1-yl]methanone" }, { 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 "(4-benzylpiperazino)-[1-(4-tert-butylphenyl)sulfonyl-3-pip eridyl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H37N3O3S/c1-27(2,3)24-11-13-25(14-12-24)34(32, 33)30-15-7-10-23(21-30)26(31)29-18-16-28(17-19-29)20-22-8-5-4-6-9-22/h4-6,8-9, 11-14,23H,7,10,15-21H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YOKMTBBZJPDVET-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "483.25556322" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H37N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "483.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CCCC(C2)C(=O)N3CCN(CC3)CC4 =CC=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 "CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CCCC(C2)C(=O)N3CCN(CC3)CC4 =CC=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 { 693, 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 "483.25556322" } }, count { heavy-atom 34, 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 } } }