PC-Compounds ::= { { id { id cid 60481542 }, 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 }, element { s, o, o, o, n, 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, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 2, 3, 5, 14, 13, 9, 12, 15, 16, 19, 17, 18, 23, 13, 20, 47, 10, 13, 32, 11, 33, 34, 12, 35, 36, 37, 38, 21, 22, 17, 39, 40, 18, 41, 42, 43, 44, 45, 46, 24, 25, 26, 27, 28, 48, 29, 49, 50, 51, 52, 26, 53, 27, 54, 55, 56, 30, 57, 30, 58, 31, 59, 60, 61 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 10, bottom 13, below 32, 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 }, conformers { { x { { 54921, 10, -4 }, { 58011, 10, -4 }, { 51831, 10, -4 }, { 45981, 10, -4 }, { 45411, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2923, 10, -3 }, { 3232, 10, -3 }, { 4232, 10, -3 }, { 3732, 10, -3 }, { 64432, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 71863, 10, -4 }, { 66511, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 81374, 10, -4 }, { 76022, 10, -4 }, { 83453, 10, -4 }, { 92964, 10, -4 }, { 42845, 10, -4 }, { 23566, 10, -4 }, { 2613, 10, -3 }, { 32969, 10, -4 }, { 26256, 10, -4 }, { 48385, 10, -4 }, { 41672, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 23291, 10, -4 }, { 70574, 10, -4 }, { 61903, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 85981, 10, -4 }, { 7731, 10, -3 }, { 91048, 10, -4 }, { 9886, 10, -3 }, { 94879, 10, -4 } }, y { { 37594, 10, -4 }, { 47104, 10, -4 }, { 28083, 10, -4 }, { 19806, 10, -4 }, { 40684, 10, -4 }, { -20194, 10, -4 }, { -40194, 10, -4 }, { 19806, 10, -4 }, { 34806, 10, -4 }, { 40684, 10, -4 }, { 50194, 10, -4 }, { 50194, 10, -4 }, { 24806, 10, -4 }, { 34503, 10, -4 }, { -25194, 10, -4 }, { -25194, 10, -4 }, { -35194, 10, -4 }, { -35194, 10, -4 }, { -10194, 10, -4 }, { 9806, 10, -4 }, { 41195, 10, -4 }, { 24722, 10, -4 }, { -50194, 10, -4 }, { -5194, 10, -4 }, { -5194, 10, -4 }, { 4806, 10, -4 }, { 4806, 10, -4 }, { 38104, 10, -4 }, { 21632, 10, -4 }, { 28323, 10, -4 }, { 25233, 10, -4 }, { 31991, 10, -4 }, { 43205, 10, -4 }, { 35314, 10, -4 }, { 5636, 10, -3 }, { 51483, 10, -4 }, { 51483, 10, -4 }, { 5636, 10, -3 }, { -26271, 10, -4 }, { -19368, 10, -4 }, { -19368, 10, -4 }, { -26271, 10, -4 }, { -4102, 10, -3 }, { -34118, 10, -4 }, { -34118, 10, -4 }, { -4102, 10, -3 }, { 22906, 10, -4 }, { 47259, 10, -4 }, { 20573, 10, -4 }, { -50194, 10, -4 }, { -56394, 10, -4 }, { -50194, 10, -4 }, { -8294, 10, -4 }, { -8294, 10, -4 }, { 7906, 10, -4 }, { 7906, 10, -4 }, { 42253, 10, -4 }, { 15567, 10, -4 }, { 19336, 10, -4 }, { 23317, 10, -4 }, { 31129, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 14, 14, 19, 19, 20, 20, 21, 22, 24, 25, 28, 29 }, aid2 { 13, 21, 22, 24, 25, 26, 27, 28, 29, 26, 27, 30, 30 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 701, 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 6 }, { 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 5 }, { 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 '00000371E07BB0004000000000000000000000000001600000003C60 80000000000000014000001E04104000000C28C1D80432C183C00002880225525070C200102102 00088819886488086032C091B1942008609400C8C8071881000E10008000000000002001000000 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-[4-(4-methylpiperazin-1-yl)phenyl]-1-(p-tolylsulfonyl)py rrolidine-2-carboxamide" }, { 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-methylphenyl)sulfonyl-N-[4-(4-methyl-1-piperazinyl)ph enyl]-2-pyrrolidinecarboxamide" }, { 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 "1-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin- 1-yl)phenyl]pyrrolidine-2-carboxamide" }, { 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 "1-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)ph enyl]pyrrolidine-2-carboxamide" }, { 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-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)ph enyl]pyrrolidine-2-carboxamide" }, { 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-[4-(4-methylpiperazino)phenyl]-1-tosyl-pyrrolidine-2-car boxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H30N4O3S/c1-18-5-11-21(12-6-18)31(29,30)27-13- 3-4-22(27)23(28)24-19-7-9-20(10-8-19)26-16-14-25(2)15-17-26/h5-12,22H,3-4,13-1 7H2,1-2H3,(H,24,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IDSNGCGFCMANRW-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 { 28, 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 "442.20386201" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H30N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.6" }, { 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)S(=O)(=O)N2CCCC2C(=O)NC3=CC=C(C=C3)N4CCN(CC4 )C" }, { 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)S(=O)(=O)N2CCCC2C(=O)NC3=CC=C(C=C3)N4CCN(CC4 )C" }, { 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 { 813, 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 "442.20386201" } }, count { heavy-atom 31, 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 } } }