PC-Compounds ::= { { id { id cid 53466534 }, 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 { s, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 2, 3, 5, 8, 7, 10, 32, 11, 33, 7, 14, 15, 26, 27, 28, 9, 20, 12, 21, 13, 29, 30, 22, 23, 31, 16, 17, 18, 19, 34, 35, 36, 37, 38, 39, 18, 40, 19, 41, 42, 43, 24, 44, 25, 45, 46, 47, 48, 49, 50, 51, 25, 52, 53 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, 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 { { 97942, 10, -4 }, { 107942, 10, -4 }, { 87942, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 92573, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 111972, 10, -4 }, { 83913, 10, -4 }, { 112803, 10, -4 }, { 106603, 10, -4 }, { 100403, 10, -4 }, { 112163, 10, -4 }, { 120632, 10, -4 }, { 118363, 10, -4 }, { 111972, 10, -4 }, { 97942, 10, -4 } }, y { { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { 87, 10, -2 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { 113, 10, -2 }, { -37, 10, -2 }, { 156, 10, -2 }, { 12869, 10, -4 }, { 106, 10, -2 }, { 2131, 10, -4 }, { -75, 10, -2 }, { -137, 10, -2 }, { -75, 10, -2 }, { -187, 10, -2 }, { 56, 10, -2 }, { -106, 10, -2 }, { 137, 10, -2 }, { -94, 10, -2 }, { -256, 10, -2 }, { 275, 10, -2 }, { 337, 10, -2 }, { 275, 10, -2 }, { 7131, 10, -4 }, { 94, 10, -2 }, { 17869, 10, -4 }, { -256, 10, -2 }, { -337, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 12, 12, 13, 13, 16, 17, 20, 21, 24 }, aid2 { 9, 20, 21, 16, 17, 18, 19, 18, 19, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 476, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B30004000000000000000000000000000000000003060 00000000000000014000001C04104000000D28C15804320182C00002800220420070C200102000 000888980804880820228091118420086090008888071080C00EC0000000000400008000000000 080000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[(isobutylamino)methyl]phenyl]-N-isopropyl-benzenesul fonamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[(2-methylpropylamino)methyl]phenyl]-N-propan-2-ylben zenesulfonamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[(2-methylpropylamino)methyl]phenyl]-N-propan- 2-ylbenzenesulfonamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[(2-methylpropylamino)methyl]phenyl]-N-propan-2-ylben zenesulfonamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[(2-methylpropylamino)methyl]phenyl]-N-propan-2-yl-be nzenesulfonamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[(isobutylamino)methyl]phenyl]-N-isopropyl-benzenesul fonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H28N2O2S/c1-15(2)13-21-14-17-9-11-18(12-10-17) 19-7-5-6-8-20(19)25(23,24)22-16(3)4/h5-12,15-16,21-22H,13-14H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VYLGOZBQIOSNNK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, 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 "360.18714931" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H28N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "360.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CNCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)NC(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CNCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)NC(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 666, 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 "360.18714931" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }