PC-Compounds ::= { { id { id cid 44600308 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 2, 3, 5, 17, 6, 11, 37, 15, 23, 7, 8, 28, 9, 29, 30, 10, 31, 32, 10, 33, 34, 35, 36, 12, 38, 39, 13, 14, 19, 40, 20, 41, 21, 22, 42, 18, 19, 20, 18, 24, 25, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 26, 54, 27, 55, 27, 56, 57 }, order { double, 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, double, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, 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, 54, 55, 56, 57 }, conformers { { x { { 96448, 10, -4 }, { 106449, 10, -4 }, { 86448, 10, -4 }, { 44487, 10, -4 }, { 96448, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 26691, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 105109, 10, -4 }, { 79128, 10, -4 }, { 96448, 10, -4 }, { 87788, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 105109, 10, -4 }, { 113769, 10, -4 }, { 87788, 10, -4 }, { 105109, 10, -4 }, { 87788, 10, -4 }, { 105109, 10, -4 }, { 96448, 10, -4 }, { 41026, 10, -4 }, { 40982, 10, -4 }, { 3543, 10, -3 }, { 21675, 10, -4 }, { 29791, 10, -4 }, { 26916, 10, -4 }, { 19336, 10, -4 }, { 14984, 10, -4 }, { 15851, 10, -4 }, { 44487, 10, -4 }, { 57133, 10, -4 }, { 49162, 10, -4 }, { 56438, 10, -4 }, { 70468, 10, -4 }, { 105109, 10, -4 }, { 70468, 10, -4 }, { 84497, 10, -4 }, { 111309, 10, -4 }, { 105109, 10, -4 }, { 98909, 10, -4 }, { 110669, 10, -4 }, { 119138, 10, -4 }, { 116869, 10, -4 }, { 90888, 10, -4 }, { 82419, 10, -4 }, { 84688, 10, -4 }, { 110478, 10, -4 }, { 82419, 10, -4 }, { 110478, 10, -4 }, { 96448, 10, -4 } }, y { { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { 17445, 10, -4 }, { 3433, 10, -4 }, { 19524, 10, -4 }, { 10864, 10, -4 }, { 75, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { 10877, 10, -4 }, { 17445, 10, -4 }, { 23611, 10, -4 }, { -212, 10, -4 }, { -1937, 10, -4 }, { 25421, 10, -4 }, { 22046, 10, -4 }, { 14508, 10, -4 }, { 6257, 10, -4 }, { -37, 10, -2 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -106, 10, -2 }, { 137, 10, -2 }, { 113, 10, -2 }, { -187, 10, -2 }, { 56, 10, -2 }, { 275, 10, -2 }, { 337, 10, -2 }, { 275, 10, -2 }, { 7131, 10, -4 }, { 94, 10, -2 }, { 17869, 10, -4 }, { 22869, 10, -4 }, { 206, 10, -2 }, { 12131, 10, -4 }, { -94, 10, -2 }, { -256, 10, -2 }, { -256, 10, -2 }, { -337, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 14, 16, 16, 17, 17, 18, 24, 25, 26 }, aid2 { 13, 14, 19, 20, 19, 20, 18, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 543, 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 "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000001800000003060 00000000000000014000001C04104000000C28C15804320182C00002800220420070C200102000 000888980804880820228091118420086090008888071080C00EC0000000000400008000000000 080000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(cyclopentylamino)methyl]phenyl]-N-isopropyl-N-methy l-benzenesulfonamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(cyclopentylamino)methyl]phenyl]-N-methyl-N-propan-2 -ylbenzenesulfonamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(cyclopentylamino)methyl]phenyl]-N-methyl- N-propan-2-ylbenzenesulfonamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(cyclopentylamino)methyl]phenyl]-N-methyl-N-propan-2 -ylbenzenesulfonamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(cyclopentylamino)methyl]phenyl]-N-methyl-N-propan-2 -yl-benzenesulfonamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(cyclopentylamino)methyl]phenyl]-N-isopropyl-N-methy l-benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H30N2O2S/c1-17(2)24(3)27(25,26)22-11-7-6-10-21 (22)19-14-12-18(13-15-19)16-23-20-8-4-5-9-20/h6-7,10-15,17,20,23H,4-5,8-9,16H2 ,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JONWOTUZASTVKJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "386.20279938" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H30N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "386.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N(C)S(=O)(=O)C1=CC=CC=C1C2=CC=C(C=C2)CNC3CCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N(C)S(=O)(=O)C1=CC=CC=C1C2=CC=C(C=C2)CNC3CCCC3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 578, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "386.20279938" } }, count { heavy-atom 27, 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 } } }