PC-Compounds ::= { { id { id cid 60510459 }, 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 }, 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, 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, 20, 20, 22, 23, 23, 23, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 25, 27, 22, 30, 33, 31, 34, 9, 10, 13, 11, 12, 14, 21, 22, 54, 24, 25, 11, 35, 36, 12, 37, 38, 39, 40, 41, 42, 15, 43, 44, 16, 45, 46, 17, 18, 47, 48, 49, 19, 50, 20, 51, 21, 52, 21, 53, 23, 24, 55, 56, 27, 26, 28, 29, 57, 30, 58, 32, 59, 31, 32, 60, 61, 62, 63, 64, 65, 66 }, 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, 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 }, conformers { { x { { 54071, 10, -4 }, { 49116, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 43684, 10, -4 }, { 31928, 10, -4 }, { 33292, 10, -4 }, { 37891, 10, -4 }, { 33739, 10, -4 }, { 47751, 10, -4 }, { 27861, 10, -4 }, { 41874, 10, -4 }, { 49562, 10, -4 }, { 2605, 10, -3 }, { 45494, 10, -4 }, { 30118, 10, -4 }, { 51372, 10, -4 }, { 35549, 10, -4 }, { 47305, 10, -4 }, { 31482, 10, -4 }, { 3736, 10, -3 }, { 3917, 10, -3 }, { 35103, 10, -4 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 50981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 28166, 10, -4 }, { 35448, 10, -4 }, { 52891, 10, -4 }, { 52058, 10, -4 }, { 22721, 10, -4 }, { 23554, 10, -4 }, { 47446, 10, -4 }, { 40165, 10, -4 }, { 54702, 10, -4 }, { 53869, 10, -4 }, { 2091, 10, -3 }, { 21744, 10, -4 }, { 35782, 10, -4 }, { 3264, 10, -3 }, { 24454, 10, -4 }, { 57538, 10, -4 }, { 31905, 10, -4 }, { 50949, 10, -4 }, { 25316, 10, -4 }, { 27126, 10, -4 }, { 29963, 10, -4 }, { 30796, 10, -4 }, { 54625, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { -30993, 10, -4 }, { -3212, 10, -4 }, { -66871, 10, -4 }, { -76871, 10, -4 }, { 48465, 10, -4 }, { 64646, 10, -4 }, { 3833, 10, -4 }, { -30993, 10, -4 }, { 4742, 10, -3 }, { 57601, 10, -4 }, { 5551, 10, -3 }, { 65691, 10, -4 }, { 40375, 10, -4 }, { 72736, 10, -4 }, { 31239, 10, -4 }, { 81871, 10, -4 }, { 23149, 10, -4 }, { 30194, 10, -4 }, { 14014, 10, -4 }, { 21059, 10, -4 }, { 12969, 10, -4 }, { -4257, 10, -4 }, { -13392, 10, -4 }, { -21483, 10, -4 }, { -36871, 10, -4 }, { -46871, 10, -4 }, { -21483, 10, -4 }, { -51871, 10, -4 }, { -51871, 10, -4 }, { -61871, 10, -4 }, { -66871, 10, -4 }, { -61871, 10, -4 }, { -61871, 10, -4 }, { -81871, 10, -4 }, { 44702, 10, -4 }, { 4146, 10, -3 }, { 54134, 10, -4 }, { 6206, 10, -3 }, { 58977, 10, -4 }, { 5105, 10, -3 }, { 68409, 10, -4 }, { 71651, 10, -4 }, { 36908, 10, -4 }, { 44835, 10, -4 }, { 76203, 10, -4 }, { 68276, 10, -4 }, { 79349, 10, -4 }, { 87535, 10, -4 }, { 84393, 10, -4 }, { 23797, 10, -4 }, { 3521, 10, -3 }, { 8998, 10, -4 }, { 20411, 10, -4 }, { 3185, 10, -4 }, { -9926, 10, -4 }, { -17852, 10, -4 }, { -16467, 10, -4 }, { -48771, 10, -4 }, { -48771, 10, -4 }, { -64971, 10, -4 }, { -56502, 10, -4 }, { -58771, 10, -4 }, { -6724, 10, -3 }, { -8724, 10, -3 }, { -84971, 10, -4 }, { -76502, 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, 20, 24, 26, 26, 28, 29, 30, 31 }, aid2 { 25, 27, 24, 25, 17, 18, 19, 20, 21, 21, 27, 28, 29, 30, 32, 31, 32 } } } } } }, 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 { 625, 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 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 '00000371F07BB0004000000000000000000000000001600000003C60 8000000000000001D000001E04100000000C0CC5DE06B2C793C81408AC032572540082F8A0612A 380888353EEC980D66BAE4F59B94302A64D411EAE807B0D0120E28000100000040005000020000 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-ethylpipe razin-1-yl)methyl]phenyl]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-p iperazinyl)methyl]phenyl]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]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-ethy lpiperazin-1-yl)methyl]phenyl]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-ethy lpiperazin-1-yl)methyl]phenyl]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]phenyl]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/C26H32N4O3S/c1-4-29-11-13-30(14-12-29)17-19-5-8-2 1(9-6-19)27-25(31)16-22-18-34-26(28-22)20-7-10-23(32-2)24(15-20)33-3/h5-10,15, 18H,4,11-14,16-17H2,1-3H3,(H,27,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YVTIPCGBBCFUQG-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 { 34, 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 "480.21951207" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H32N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "480.6" }, { 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)NC(=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)NC(=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 "480.21951207" } }, count { heavy-atom 34, 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 } } }