PC-Compounds ::= { { id { id cid 60514382 }, 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, 66, 67, 68, 69 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 24, 24, 24, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 26, 28, 23, 31, 34, 32, 35, 9, 10, 13, 11, 12, 14, 22, 23, 57, 25, 26, 11, 36, 37, 12, 38, 39, 40, 41, 42, 43, 15, 44, 45, 16, 46, 47, 17, 18, 48, 49, 50, 20, 51, 21, 52, 20, 21, 22, 53, 54, 55, 56, 24, 25, 58, 59, 28, 27, 29, 30, 60, 31, 61, 33, 62, 32, 33, 63, 64, 65, 66, 67, 68, 69 }, order { single, single, double, 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, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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, 66, 67, 68, 69 }, conformers { { x { { 62033, 10, -4 }, { 57078, 10, -4 }, { 36622, 10, -4 }, { 53943, 10, -4 }, { 25878, 10, -4 }, { 34013, 10, -4 }, { 41254, 10, -4 }, { 45853, 10, -4 }, { 2, 10, 0 }, { 35823, 10, -4 }, { 24067, 10, -4 }, { 3989, 10, -3 }, { 2181, 10, -3 }, { 3808, 10, -3 }, { 27688, 10, -4 }, { 32202, 10, -4 }, { 37634, 10, -4 }, { 23621, 10, -4 }, { 39444, 10, -4 }, { 43511, 10, -4 }, { 29499, 10, -4 }, { 45322, 10, -4 }, { 47132, 10, -4 }, { 43065, 10, -4 }, { 48943, 10, -4 }, { 53943, 10, -4 }, { 53943, 10, -4 }, { 58943, 10, -4 }, { 45283, 10, -4 }, { 62603, 10, -4 }, { 45283, 10, -4 }, { 53943, 10, -4 }, { 62603, 10, -4 }, { 27962, 10, -4 }, { 62603, 10, -4 }, { 1486, 10, -3 }, { 15693, 10, -4 }, { 35391, 10, -4 }, { 41839, 10, -4 }, { 245, 10, -2 }, { 18052, 10, -4 }, { 4503, 10, -3 }, { 44197, 10, -4 }, { 1667, 10, -3 }, { 17504, 10, -4 }, { 4322, 10, -3 }, { 42387, 10, -4 }, { 37218, 10, -4 }, { 28558, 10, -4 }, { 27186, 10, -4 }, { 40155, 10, -4 }, { 17455, 10, -4 }, { 49677, 10, -4 }, { 26977, 10, -4 }, { 50462, 10, -4 }, { 49629, 10, -4 }, { 35088, 10, -4 }, { 37925, 10, -4 }, { 38758, 10, -4 }, { 62587, 10, -4 }, { 39913, 10, -4 }, { 67972, 10, -4 }, { 67972, 10, -4 }, { 31062, 10, -4 }, { 22593, 10, -4 }, { 24862, 10, -4 }, { 59503, 10, -4 }, { 67972, 10, -4 }, { 65703, 10, -4 } }, y { { -35038, 10, -4 }, { -7257, 10, -4 }, { -70916, 10, -4 }, { -80916, 10, -4 }, { 5042, 10, -3 }, { 6869, 10, -3 }, { -212, 10, -4 }, { -35038, 10, -4 }, { 5851, 10, -3 }, { 51465, 10, -4 }, { 67645, 10, -4 }, { 606, 10, -2 }, { 41284, 10, -4 }, { 77826, 10, -4 }, { 33194, 10, -4 }, { 85916, 10, -4 }, { 34239, 10, -4 }, { 24059, 10, -4 }, { 17014, 10, -4 }, { 26149, 10, -4 }, { 15968, 10, -4 }, { 8924, 10, -4 }, { -8302, 10, -4 }, { -17438, 10, -4 }, { -25528, 10, -4 }, { -40916, 10, -4 }, { -50916, 10, -4 }, { -25528, 10, -4 }, { -55916, 10, -4 }, { -55916, 10, -4 }, { -65916, 10, -4 }, { -70916, 10, -4 }, { -65916, 10, -4 }, { -65916, 10, -4 }, { -85916, 10, -4 }, { 61977, 10, -4 }, { 5405, 10, -3 }, { 4528, 10, -3 }, { 49965, 10, -4 }, { 7383, 10, -3 }, { 69145, 10, -4 }, { 57133, 10, -4 }, { 6506, 10, -3 }, { 44751, 10, -4 }, { 36824, 10, -4 }, { 74359, 10, -4 }, { 82286, 10, -4 }, { 8956, 10, -3 }, { 90932, 10, -4 }, { 82272, 10, -4 }, { 39903, 10, -4 }, { 2341, 10, -3 }, { 26797, 10, -4 }, { 10304, 10, -4 }, { 5456, 10, -4 }, { 13383, 10, -4 }, { -86, 10, -3 }, { -13971, 10, -4 }, { -21898, 10, -4 }, { -20512, 10, -4 }, { -52816, 10, -4 }, { -52816, 10, -4 }, { -69016, 10, -4 }, { -60547, 10, -4 }, { -62816, 10, -4 }, { -71286, 10, -4 }, { -91286, 10, -4 }, { -89016, 10, -4 }, { -80547, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 15, 15, 17, 18, 19, 19, 25, 27, 27, 29, 30, 31, 32 }, aid2 { 26, 28, 25, 26, 17, 18, 20, 21, 20, 21, 28, 29, 30, 31, 33, 32, 33 } } } } } }, 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 { 64, 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 10 }, { 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 '00000371F07BB0004000000000000000000000000001600000003C60 8000000000000001D000001E04100000000C0CC5DE06B28793C81408AC032572540082F8A0612A 380888B53EAC980D66BAA4F51B94302A64D611AAA807B0D0120E6000010000004000C000020000 008000000000000000'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-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[[4-[(4-ethylpip erazin-1-yl)methyl]phenyl]methyl]acetamide" }, { 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-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[[4-[(4-ethyl-1- piperazinyl)methyl]phenyl]methyl]acetamide" }, { 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-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[[4- [(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]acetamide" }, { 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-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[[4-[(4-eth ylpiperazin-1-yl)methyl]phenyl]methyl]acetamide" }, { 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-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[[4-[(4-eth ylpiperazin-1-yl)methyl]phenyl]methyl]ethanamide" }, { 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-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[4-[(4-ethylpipe razino)methyl]benzyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H34N4O3S/c1-4-30-11-13-31(14-12-30)18-21-7-5-2 0(6-8-21)17-28-26(32)16-23-19-35-27(29-23)22-9-10-24(33-2)25(15-22)34-3/h5-10, 15,19H,4,11-14,16-18H2,1-3H3,(H,28,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XYLWFKGPDCWVPK-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 { 33, 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 "494.23516213" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H34N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "494.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)CC2=CC=C(C=C2)CNC(=O)CC3=CSC(=N3)C4=CC(=C(C=C4 )OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)CC2=CC=C(C=C2)CNC(=O)CC3=CSC(=N3)C4=CC(=C(C=C4 )OC)OC" }, { 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 { 952, 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 "494.23516213" } }, count { heavy-atom 35, 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 } } }