PC-Compounds ::= { { id { id cid 12002485 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 20, 23, 11, 18, 12, 19, 21, 25, 22, 26, 8, 9, 10, 20, 24, 11, 32, 33, 12, 34, 35, 13, 14, 36, 37, 38, 39, 16, 40, 17, 41, 16, 17, 20, 42, 43, 21, 44, 45, 22, 46, 47, 48, 49, 50, 51, 24, 27, 29, 26, 52, 53, 54, 55, 28, 56, 30, 31, 30, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 55443, 10, -4 }, { 117896, 10, -4 }, { 117896, 10, -4 }, { 144784, 10, -4 }, { 144784, 10, -4 }, { 101279, 10, -4 }, { 55443, 10, -4 }, { 103358, 10, -4 }, { 103358, 10, -4 }, { 91279, 10, -4 }, { 109236, 10, -4 }, { 109236, 10, -4 }, { 86279, 10, -4 }, { 86279, 10, -4 }, { 71279, 10, -4 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 127841, 10, -4 }, { 127841, 10, -4 }, { 61279, 10, -4 }, { 137352, 10, -4 }, { 137352, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 148851, 10, -4 }, { 148851, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 97252, 10, -4 }, { 109022, 10, -4 }, { 100073, 10, -4 }, { 109022, 10, -4 }, { 10322, 10, -3 }, { 113385, 10, -4 }, { 108373, 10, -4 }, { 113385, 10, -4 }, { 89379, 10, -4 }, { 89379, 10, -4 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 124931, 10, -4 }, { 127193, 10, -4 }, { 131827, 10, -4 }, { 127193, 10, -4 }, { 13692, 10, -3 }, { 134252, 10, -4 }, { 142925, 10, -4 }, { 134252, 10, -4 }, { 153158, 10, -4 }, { 142786, 10, -4 }, { 154599, 10, -4 }, { 142786, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 8047, 10, -4 }, { -22872, 10, -4 }, { 22872, 10, -4 }, { -14136, 10, -4 }, { 14136, 10, -4 }, { 0, 10, 0 }, { -8047, 10, -4 }, { -9781, 10, -4 }, { 9781, 10, -4 }, { 0, 10, 0 }, { -17872, 10, -4 }, { 17872, 10, -4 }, { 866, 10, -3 }, { -866, 10, -3 }, { 0, 10, 0 }, { 866, 10, -3 }, { -866, 10, -3 }, { -23917, 10, -4 }, { 23917, 10, -4 }, { 0, 10, 0 }, { -20827, 10, -4 }, { 20827, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { -8705, 10, -4 }, { -726, 10, -3 }, { 15039, 10, -4 }, { 726, 10, -3 }, { -19372, 10, -4 }, { -13264, 10, -4 }, { 24011, 10, -4 }, { 13264, 10, -4 }, { 1403, 10, -3 }, { -1403, 10, -3 }, { 1403, 10, -3 }, { -1403, 10, -3 }, { -29391, 10, -4 }, { -17751, 10, -4 }, { 28666, 10, -4 }, { 17751, 10, -4 }, { -27012, 10, -4 }, { -15457, 10, -4 }, { 23545, 10, -4 }, { 15457, 10, -4 }, { -946, 10, -3 }, { -3711, 10, -4 }, { 2677, 10, -4 }, { 3711, 10, -4 }, { 162, 10, -2 }, { -162, 10, -2 }, { -81, 10, -2 }, { 15369, 10, -4 }, { 131, 10, -2 }, { 4631, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 10, 10, 13, 14, 15, 15, 23, 23, 24, 27, 28, 29 }, aid2 { 20, 23, 20, 24, 13, 14, 16, 17, 16, 17, 24, 27, 29, 28, 30, 30 } } } } } }, 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 { 49, 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 0 }, { 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 2 }, { 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 0000000000005801F400001E04000000000C08E1DE0632C1B3081408A4032462440083F0A0610A 3848983C3864980B20A2E09191872008608000FAC8071080000E08000080000001001000010000 000200000000000000'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 "13-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,4,7,10-tet raoxa-13-azacyclopentadecane" }, { 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 "13-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,4,7,10-tet raoxa-13-azacyclopentadecane" }, { 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 "13-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,4,7,10-tet raoxa-13-azacyclopentadecane" }, { 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 "13-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,4,7,10-tet raoxa-13-azacyclopentadecane" }, { 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 "13-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,4,7,10-tet raoxa-13-azacyclopentadecane" }, { 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 "13-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,4,7,10-tet raoxa-13-azacyclopentadecane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H30N2O4S/c1-19-2-7-22-23(18-19)31-24(25-22)20- 3-5-21(6-4-20)26-8-10-27-12-14-29-16-17-30-15-13-28-11-9-26/h2-7,18H,8-17H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WDGFETVKBVOGLP-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 { 37, 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 "442.19262862" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H30N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "442.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N4CCOCCOCCOCCOCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N4CCOCCOCCOCCOCC4" }, { 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 { 813, 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 "442.19262862" } }, count { heavy-atom 31, 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 } } }