PC-Compounds ::= { { id { id cid 5063 }, 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 }, element { o, 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, 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, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 21, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 5, 27, 6, 28, 27, 28, 19, 20, 25, 27, 61, 26, 28, 62, 11, 12, 29, 30, 13, 14, 31, 32, 15, 33, 34, 16, 35, 36, 17, 37, 38, 18, 39, 40, 19, 41, 42, 19, 43, 44, 20, 45, 46, 20, 47, 48, 22, 23, 49, 50, 24, 51, 52, 25, 53, 54, 26, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 3732, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 104048, 10, -4 }, { 100063, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 5135, 10, -3 }, { 66592, 10, -4 } }, y { { -425, 10, -2 }, { 425, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { -475, 10, -2 }, { 475, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { -775, 10, -2 }, { 775, 10, -2 }, { -725, 10, -2 }, { -725, 10, -2 }, { 725, 10, -2 }, { 725, 10, -2 }, { -625, 10, -2 }, { -625, 10, -2 }, { 625, 10, -2 }, { 625, 10, -2 }, { -575, 10, -2 }, { 575, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { -325, 10, -2 }, { 325, 10, -2 }, { -8225, 10, -3 }, { -8225, 10, -3 }, { 8225, 10, -3 }, { 8225, 10, -3 }, { -78326, 10, -4 }, { -71423, 10, -4 }, { -71423, 10, -4 }, { -78326, 10, -4 }, { 78326, 10, -4 }, { 71423, 10, -4 }, { 71423, 10, -4 }, { 78326, 10, -4 }, { -63577, 10, -4 }, { -56674, 10, -4 }, { -56674, 10, -4 }, { -63577, 10, -4 }, { 63577, 10, -4 }, { 56674, 10, -4 }, { 56674, 10, -4 }, { 63577, 10, -4 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { -306, 10, -2 }, { 306, 10, -2 } } } } } }, 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 { 484, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { 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 11 }, { 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 '00000371F07BB8000000000000000000000000000000000000003060 00000000000000000000001E00140000000808C10004000802D000002801002018000000000000 000000803800010000020080000400000016000000011000000000000000000000000000000000 000000000000000000'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 "(cyclohexylideneamino) N-[6-[(cyclohexylideneamino)oxycarbonylamino]hexyl]carbamate" }, { 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 "N-[6-[[(cyclohexylideneamino)oxy-oxomethyl]amino]hexyl]car bamic acid (cyclohexylideneamino) ester" }, { 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 "(cyclohexylideneamino) N-[6-[(cyclohexylideneamino)oxycarbonylamino]hexyl]carbamate" }, { 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 "(cyclohexylideneamino) N-[6-[(cyclohexylideneamino)oxycarbonylamino]hexyl]carbamate" }, { 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 "(cyclohexylideneamino) N-[6-[(cyclohexylideneamino)oxycarbonylamino]hexyl]carbamate" }, { 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 "N-[6-[(cyclohexylideneamino)oxycarbonylamino]hexyl]carbami c acid (cyclohexylideneamino) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H34N4O4/c25-19(27-23-17-11-5-3-6-12-17)21-15-9 -1-2-10-16-22-20(26)28-24-18-13-7-4-8-14-18/h1-16H2,(H,21,25)(H,22,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RXSVYGIGWRDVQC-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 { 35, 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 "394.25800558" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H34N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "394.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(=NOC(=O)NCCCCCCNC(=O)ON=C2CCCCC2)CC1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(=NOC(=O)NCCCCCCNC(=O)ON=C2CCCCC2)CC1" }, { 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 { 101, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "394.25800558" } }, count { heavy-atom 28, 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 } } }