PC-Compounds ::= { { id { id cid 60548994 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 22, 23, 15, 20, 14, 17, 21, 10, 14, 38, 19, 23, 8, 9, 10, 32, 9, 33, 34, 35, 36, 11, 37, 12, 13, 15, 39, 16, 40, 18, 17, 17, 41, 19, 42, 43, 22, 21, 44, 45, 46, 47, 48, 24, 25, 26, 28, 49, 29, 50, 28, 29, 30, 51, 52, 31, 53, 54, 55, 56, 57 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 7, bottom 11, below 37, 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 }, conformers { { x { { 41215, 10, -4 }, { 109282, 10, -4 }, { 57041, 10, -4 }, { 109282, 10, -4 }, { 74362, 10, -4 }, { 55996, 10, -4 }, { 65702, 10, -4 }, { 60702, 10, -4 }, { 55702, 10, -4 }, { 74362, 10, -4 }, { 83022, 10, -4 }, { 91682, 10, -4 }, { 83022, 10, -4 }, { 65702, 10, -4 }, { 100343, 10, -4 }, { 91682, 10, -4 }, { 100343, 10, -4 }, { 65702, 10, -4 }, { 57041, 10, -4 }, { 118343, 10, -4 }, { 118343, 10, -4 }, { 47906, 10, -4 }, { 46215, 10, -4 }, { 42147, 10, -4 }, { 32202, 10, -4 }, { 48025, 10, -4 }, { 34013, 10, -4 }, { 28135, 10, -4 }, { 43958, 10, -4 }, { 29945, 10, -4 }, { 2, 10, 0 }, { 70086, 10, -4 }, { 65451, 10, -4 }, { 55952, 10, -4 }, { 49876, 10, -4 }, { 54625, 10, -4 }, { 79731, 10, -4 }, { 79731, 10, -4 }, { 91682, 10, -4 }, { 77653, 10, -4 }, { 91682, 10, -4 }, { 67822, 10, -4 }, { 71808, 10, -4 }, { 120433, 10, -4 }, { 124451, 10, -4 }, { 124451, 10, -4 }, { 120433, 10, -4 }, { 46617, 10, -4 }, { 28558, 10, -4 }, { 54191, 10, -4 }, { 21969, 10, -4 }, { 47602, 10, -4 }, { 29513, 10, -4 }, { 35961, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 } }, y { { -3732, 10, -4 }, { 29286, 10, -4 }, { 19632, 10, -4 }, { 49979, 10, -4 }, { 19632, 10, -4 }, { -10313, 10, -4 }, { 34632, 10, -4 }, { 43293, 10, -4 }, { 34632, 10, -4 }, { 29632, 10, -4 }, { 34632, 10, -4 }, { 29632, 10, -4 }, { 44632, 10, -4 }, { 14632, 10, -4 }, { 34632, 10, -4 }, { 49632, 10, -4 }, { 44632, 10, -4 }, { 4632, 10, -4 }, { -368, 10, -4 }, { 34424, 10, -4 }, { 44841, 10, -4 }, { 37, 10, -2 }, { -12392, 10, -4 }, { -21527, 10, -4 }, { -22573, 10, -4 }, { -29618, 10, -4 }, { -39798, 10, -4 }, { -31708, 10, -4 }, { -38753, 10, -4 }, { -48934, 10, -4 }, { -49979, 10, -4 }, { 39016, 10, -4 }, { 47278, 10, -4 }, { 47278, 10, -4 }, { 36753, 10, -4 }, { 28527, 10, -4 }, { 26532, 10, -4 }, { 16532, 10, -4 }, { 23432, 10, -4 }, { 47732, 10, -4 }, { 55832, 10, -4 }, { -1194, 10, -4 }, { 5709, 10, -4 }, { 28587, 10, -4 }, { 35485, 10, -4 }, { 4378, 10, -3 }, { 50678, 10, -4 }, { 9764, 10, -4 }, { -17557, 10, -4 }, { -2897, 10, -3 }, { -32356, 10, -4 }, { -43769, 10, -4 }, { -55119, 10, -4 }, { -50434, 10, -4 }, { -43813, 10, -4 }, { -50627, 10, -4 }, { -56145, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 10, 11, 11, 12, 13, 15, 16, 19, 24, 24, 25, 26, 27, 27 }, aid2 { 22, 23, 19, 23, 5, 12, 13, 15, 16, 17, 17, 22, 25, 26, 28, 29, 28, 29 } } } } } }, 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 { 608, 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 5 }, { 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 7 }, { 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 '00000371E07B30004000000000000000000018000001600000003460 8000000000000091D000001E04100000000D2CE5DE06B28792C81408AC032572540082F8A0612A 380888B53EAC980D26BAA4F51B86382AE4D611AAA807B0D0F30E6000010000004000C000020000 008000000000000000'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-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2- [2-(4-ethylphenyl)thiazol-4-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-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2- [2-(4-ethylphenyl)-4-thiazolyl]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-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)met hyl]-2-[2-(4-ethylphenyl)-1,3-thiazol-4-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-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2- [2-(4-ethylphenyl)-1,3-thiazol-4-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-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2- [2-(4-ethylphenyl)-1,3-thiazol-4-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-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2- [2-(4-ethylphenyl)thiazol-4-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/C25H26N2O3S/c1-2-16-3-5-18(6-4-16)25-26-20(15-31- 25)14-23(28)27-24(17-7-8-17)19-9-10-21-22(13-19)30-12-11-29-21/h3-6,9-10,13,15 ,17,24H,2,7-8,11-12,14H2,1H3,(H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NKIKBZJEZBQTHL-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 { 47, 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 "434.16641387" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H26N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC=C(C=C1)C2=NC(=CS2)CC(=O)NC(C3CC3)C4=CC5=C(C=C4)OCC O5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC=C(C=C1)C2=NC(=CS2)CC(=O)NC(C3CC3)C4=CC5=C(C=C4)OCC O5" }, { 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 { 887, 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 "434.16641387" } }, 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 } } }