PC-Compounds ::= { { id { id cid 24982644 }, 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 }, element { s, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35 }, aid2 { 3, 4, 6, 14, 10, 11, 18, 8, 9, 18, 20, 22, 10, 36, 37, 11, 38, 39, 12, 40, 13, 41, 42, 43, 44, 45, 46, 47, 15, 16, 17, 48, 19, 49, 18, 21, 21, 52, 23, 50, 51, 53, 24, 54, 55, 25, 56, 57, 26, 27, 28, 29, 30, 58, 31, 59, 32, 60, 33, 61, 34, 62, 34, 63, 35, 64, 35, 65, 66, 67 }, order { 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, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 8, bottom 12, below 40, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 9, bottom 13, below 41, 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 }, conformers { { x { { 54641, 10, -4 }, { 54641, 10, -4 }, { 64641, 10, -4 }, { 44641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 2866, 10, -3 }, { 77331, 10, -4 } }, y { { 225, 10, -2 }, { 525, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { -25, 10, -2 }, { 325, 10, -2 }, { -175, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { 525, 10, -2 }, { 525, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { -475, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { -525, 10, -2 }, { -375, 10, -2 }, { -525, 10, -2 }, { -475, 10, -2 }, { 31674, 10, -4 }, { 38577, 10, -4 }, { 38577, 10, -4 }, { 31674, 10, -4 }, { 537, 10, -2 }, { 537, 10, -2 }, { 47131, 10, -4 }, { 556, 10, -2 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 556, 10, -2 }, { 47131, 10, -4 }, { 106, 10, -2 }, { 106, 10, -2 }, { -23577, 10, -4 }, { -16674, 10, -4 }, { -56, 10, -2 }, { -137, 10, -2 }, { -16674, 10, -4 }, { -23577, 10, -4 }, { -31423, 10, -4 }, { -38326, 10, -4 }, { -344, 10, -2 }, { -344, 10, -2 }, { -506, 10, -2 }, { -263, 10, -2 }, { -506, 10, -2 }, { -506, 10, -2 }, { -587, 10, -2 }, { -344, 10, -2 }, { -587, 10, -2 }, { -506, 10, -2 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 14, 14, 15, 16, 17, 19, 24, 24, 25, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, aid2 { 12, 13, 15, 16, 17, 19, 21, 21, 26, 27, 28, 29, 30, 31, 32, 33, 34, 34, 35, 35 } } } } } }, 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 { 76, 10, 1 } }, { 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 8 }, { 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 '00000371F07B38004000000000000000000000000000000000003C60 C1000000000000015000001E04004000000C14E1D806320183000402880221521070C200102400 000888190804C80A20328095118721086086009889871888808E00000080000000000000010000 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-benzyl-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-pheny lethyl)benzamide" }, { 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 "3-[(2,6-dimethyl-4-morpholinyl)sulfonyl]-N-(2-phenylethyl) -N-(phenylmethyl)benzamide" }, { 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-benzyl-3-(2,6-dimethylmorpholin-4-yl)sulfonyl- N-(2-phenylethyl)benzamide" }, { 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-benzyl-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-pheny lethyl)benzamide" }, { 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 "3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-phenylethyl)-N -(phenylmethyl)benzamide" }, { 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-benzyl-3-(2,6-dimethylmorpholino)sulfonyl-N-phenethyl-be nzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H32N2O4S/c1-22-19-30(20-23(2)34-22)35(32,33)27 -15-9-14-26(18-27)28(31)29(21-25-12-7-4-8-13-25)17-16-24-10-5-3-6-11-24/h3-15, 18,22-23H,16-17,19-21H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RQRRAJDUWITDPB-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 "492.20827868" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H32N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "492.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CN(CC(O1)C)S(=O)(=O)C2=CC=CC(=C2)C(=O)N(CCC3=CC=CC=C3)C C4=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 "CC1CN(CC(O1)C)S(=O)(=O)C2=CC=CC(=C2)C(=O)N(CCC3=CC=CC=C3)C C4=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 { 753, 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 "492.20827868" } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }