PC-Compounds ::= { { id { id cid 1084214 }, 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 }, element { s, o, o, 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, 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, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 2, 3, 8, 14, 19, 20, 21, 28, 29, 28, 10, 11, 21, 22, 45, 12, 31, 32, 13, 33, 34, 13, 35, 36, 37, 38, 15, 16, 17, 39, 18, 40, 19, 41, 19, 42, 21, 43, 44, 23, 24, 26, 46, 27, 47, 26, 27, 28, 48, 49, 30, 50, 51, 52, 53, 54 }, order { double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 54641, 10, -4 }, { 64641, 10, -4 }, { 44641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 62731, 10, -4 }, { 46551, 10, -4 }, { 59641, 10, -4 }, { 49641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 65831, 10, -4 }, { 68395, 10, -4 }, { 40887, 10, -4 }, { 43451, 10, -4 }, { 65706, 10, -4 }, { 58993, 10, -4 }, { 50289, 10, -4 }, { 43576, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 47306, 10, -4 }, { 47306, 10, -4 }, { 47306, 10, -4 }, { 7306, 10, -4 }, { -12694, 10, -4 }, { -57694, 10, -4 }, { -57694, 10, -4 }, { 57306, 10, -4 }, { -12694, 10, -4 }, { 63184, 10, -4 }, { 63184, 10, -4 }, { 72694, 10, -4 }, { 72694, 10, -4 }, { 37306, 10, -4 }, { 32306, 10, -4 }, { 32306, 10, -4 }, { 22306, 10, -4 }, { 22306, 10, -4 }, { 17306, 10, -4 }, { 2306, 10, -4 }, { -7694, 10, -4 }, { -22694, 10, -4 }, { -27694, 10, -4 }, { -27694, 10, -4 }, { -42694, 10, -4 }, { -37694, 10, -4 }, { -37694, 10, -4 }, { -52694, 10, -4 }, { -67694, 10, -4 }, { -72694, 10, -4 }, { 57814, 10, -4 }, { 65705, 10, -4 }, { 65705, 10, -4 }, { 57814, 10, -4 }, { 73983, 10, -4 }, { 7886, 10, -3 }, { 7886, 10, -3 }, { 73983, 10, -4 }, { 35406, 10, -4 }, { 35406, 10, -4 }, { 19206, 10, -4 }, { 19206, 10, -4 }, { 8132, 10, -4 }, { 1229, 10, -4 }, { -9594, 10, -4 }, { -24594, 10, -4 }, { -24594, 10, -4 }, { -40794, 10, -4 }, { -40794, 10, -4 }, { -7352, 10, -3 }, { -66618, 10, -4 }, { -67325, 10, -4 }, { -75794, 10, -4 }, { -78064, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 16, 17, 18, 22, 22, 23, 24, 25, 25 }, aid2 { 15, 16, 17, 18, 19, 19, 23, 24, 26, 27, 26, 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 { 67, 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 "2021.10.14" }, value ival 7 }, { 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 9 }, { 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 '00000371E07B38004000000000000000000000000001600000003060 00000000000000014000001E04104000000C0CE1D80632CF82C00402880225D25872C208102522 000888194E6CC80E2632C4B59F873928E4D411D8E98798D9239E08800000000000001100000000 000000000000000000'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 "ethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate" }, { 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 "4-[[1-oxo-2-[4-(1-pyrrolidinylsulfonyl)phenoxy]ethyl]amino ]benzoic acid ethyl ester" }, { 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 "ethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate" }, { 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 "ethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate" }, { 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 "ethyl 4-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanoylamino]benzoate" }, { 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 "4-[[2-(4-pyrrolidinosulfonylphenoxy)acetyl]amino]benzoic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H24N2O6S/c1-2-28-21(25)16-5-7-17(8-6-16)22-20( 24)15-29-18-9-11-19(12-10-18)30(26,27)23-13-3-4-14-23/h5-12H,2-4,13-15H2,1H3,( H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SUCVJZXXTIMWSK-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 { 27, 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 "432.13550766" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H24N2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "432.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)S(=O)(=O)N3CCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)S(=O)(=O)N3CCCC3" }, { 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 { 11, 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 "432.13550766" } }, count { heavy-atom 30, 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 } } }