PC-Compounds ::= { { id { id cid 46944074 }, 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 }, element { s, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 23, 24, 24, 25, 25, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 2, 3, 31, 35, 34, 10, 11, 14, 12, 13, 15, 22, 23, 24, 23, 28, 26, 34, 55, 12, 37, 38, 13, 39, 40, 41, 42, 43, 44, 16, 17, 45, 46, 47, 20, 48, 21, 49, 19, 20, 21, 22, 25, 50, 51, 52, 26, 27, 28, 26, 53, 29, 30, 54, 32, 56, 33, 57, 32, 33, 58, 59, 36, 60, 61, 62, 63, 64, 65 }, order { double, double, single, 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, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, double, single, double, single, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 119831, 10, -4 }, { 129336, 10, -4 }, { 110326, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 107404, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 107404, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 110511, 10, -4 }, { 113241, 10, -4 }, { 120296, 10, -4 }, { 103833, 10, -4 }, { 116724, 10, -4 }, { 123403, 10, -4 }, { 106939, 10, -4 }, { 80622, 10, -4 }, { 122938, 10, -4 }, { 80622, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 119441, 10, -4 }, { 94651, 10, -4 }, { 124437, 10, -4 }, { 97766, 10, -4 }, { 12947, 10, -3 }, { 102799, 10, -4 }, { 128831, 10, -4 }, { 124864, 10, -4 }, { 117044, 10, -4 }, { 74422, 10, -4 }, { 80622, 10, -4 }, { 86822, 10, -4 } }, y { { 35782, 10, -4 }, { 32675, 10, -4 }, { 38888, 10, -4 }, { -30287, 10, -4 }, { 14713, 10, -4 }, { 24713, 10, -4 }, { -5287, 10, -4 }, { -18334, 10, -4 }, { -30287, 10, -4 }, { 24713, 10, -4 }, { 9713, 10, -4 }, { 29713, 10, -4 }, { 14713, 10, -4 }, { 9713, 10, -4 }, { 29713, 10, -4 }, { -287, 10, -4 }, { 14713, 10, -4 }, { -287, 10, -4 }, { -5287, 10, -4 }, { -5287, 10, -4 }, { 9713, 10, -4 }, { -287, 10, -4 }, { -15287, 10, -4 }, { -2239, 10, -4 }, { -15287, 10, -4 }, { -20287, 10, -4 }, { 7266, 10, -4 }, { -10287, 10, -4 }, { 9328, 10, -4 }, { 14709, 10, -4 }, { 26276, 10, -4 }, { 18833, 10, -4 }, { 24214, 10, -4 }, { -35287, 10, -4 }, { 45287, 10, -4 }, { -45287, 10, -4 }, { 23637, 10, -4 }, { 30539, 10, -4 }, { 4964, 10, -4 }, { 4964, 10, -4 }, { 34463, 10, -4 }, { 34463, 10, -4 }, { 1579, 10, -3 }, { 8887, 10, -4 }, { 35083, 10, -4 }, { 32813, 10, -4 }, { 24344, 10, -4 }, { -3387, 10, -4 }, { 20913, 10, -4 }, { -11487, 10, -4 }, { 12813, 10, -4 }, { 5913, 10, -4 }, { -18387, 10, -4 }, { -10287, 10, -4 }, { -33387, 10, -4 }, { 4713, 10, -4 }, { 1343, 10, -3 }, { 20112, 10, -4 }, { 28829, 10, -4 }, { 43361, 10, -4 }, { 5118, 10, -3 }, { 47213, 10, -4 }, { -45287, 10, -4 }, { -51487, 10, -4 }, { -45287, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 7, 8, 8, 14, 14, 16, 17, 18, 18, 19, 19, 23, 24, 25, 27, 27, 29, 30, 31, 31 }, aid2 { 22, 23, 24, 23, 28, 16, 17, 20, 21, 20, 21, 22, 25, 26, 28, 26, 29, 30, 32, 33, 32, 33 } } } } } }, 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 { 855, 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 '00000371E07BB0004000000000000000000000000001600000003C78 8100000000005801F400001E04100000000C08C1DF04BFF19FCC180AA80337777470C2802D311A B009D8383874988868E2E09991942008689402C8C8271080C00E98000000000000003000000000 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-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfony lphenyl)imidazo[1,2-a]pyridin-8-yl]acetamide" }, { 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 "N-[6-[4-(4-methyl-1-piperazinyl)phenyl]-3-(4-methylsulfony lphenyl)-8-imidazo[1,2-a]pyridinyl]acetamide" }, { 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-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methyl sulfonylphenyl)imidazo[1,2-a]pyridin-8-yl]acetamide" }, { 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-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfony lphenyl)imidazo[1,2-a]pyridin-8-yl]acetamide" }, { 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 "N-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfony lphenyl)imidazo[1,2-a]pyridin-8-yl]ethanamide" }, { 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-[3-(4-mesylphenyl)-6-[4-(4-methylpiperazino)phenyl]imida zo[1,2-a]pyridin-8-yl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H29N5O3S/c1-19(33)29-25-16-22(20-4-8-23(9-5-20 )31-14-12-30(2)13-15-31)18-32-26(17-28-27(25)32)21-6-10-24(11-7-21)36(3,34)35/ h4-11,16-18H,12-15H2,1-3H3,(H,29,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FFYGFZTYBCQHEP-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 { 34, 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 "503.19911098" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H29N5O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "503.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC(=CN2C1=NC=C2C3=CC=C(C=C3)S(=O)(=O)C)C4=CC=C(C =C4)N5CCN(CC5)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC(=CN2C1=NC=C2C3=CC=C(C=C3)S(=O)(=O)C)C4=CC=C(C =C4)N5CCN(CC5)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 { 954, 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 "503.19911098" } }, count { heavy-atom 36, 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 } } }