PC-Compounds ::= { { id { id cid 55362 }, 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 }, element { o, o, o, n, n, n, n, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 24, 24, 26, 26 }, aid2 { 24, 60, 23, 25, 16, 20, 46, 19, 25, 53, 23, 24, 55, 21, 27, 26, 58, 59, 27, 61, 62, 27, 63, 64, 12, 13, 28, 29, 17, 30, 31, 18, 32, 33, 15, 16, 34, 35, 19, 36, 37, 38, 39, 21, 40, 41, 23, 42, 43, 44, 45, 22, 47, 48, 49, 50, 26, 51, 52, 25, 54, 56, 57 }, order { single, single, double, double, 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, 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 } }, stereo { tetrahedral { center 24, above 1, top 6, bottom 25, below 54, 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, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 120632, 10, -4 }, { 103312, 10, -4 }, { 129292, 10, -4 }, { 181254, 10, -4 }, { 137953, 10, -4 }, { 111972, 10, -4 }, { 4269, 10, -3 }, { 215895, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 163933, 10, -4 }, { 155273, 10, -4 }, { 172594, 10, -4 }, { 6001, 10, -3 }, { 94651, 10, -4 }, { 146613, 10, -4 }, { 189914, 10, -4 }, { 5135, 10, -3 }, { 198574, 10, -4 }, { 103312, 10, -4 }, { 120632, 10, -4 }, { 129292, 10, -4 }, { 207235, 10, -4 }, { 3403, 10, -3 }, { 81316, 10, -4 }, { 73346, 10, -4 }, { 64685, 10, -4 }, { 72656, 10, -4 }, { 82006, 10, -4 }, { 89976, 10, -4 }, { 167919, 10, -4 }, { 159948, 10, -4 }, { 151288, 10, -4 }, { 159258, 10, -4 }, { 168608, 10, -4 }, { 176579, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 98637, 10, -4 }, { 90666, 10, -4 }, { 150598, 10, -4 }, { 142628, 10, -4 }, { 181254, 10, -4 }, { 185929, 10, -4 }, { 193899, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 20256, 10, -3 }, { 194589, 10, -4 }, { 137953, 10, -4 }, { 126002, 10, -4 }, { 111972, 10, -4 }, { 203249, 10, -4 }, { 21122, 10, -3 }, { 221264, 10, -4 }, { 215895, 10, -4 }, { 115263, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 2866, 10, -3 }, { 39399, 10, -4 } }, y { { -1095, 10, -3 }, { -1095, 10, -3 }, { 1405, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { -1095, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { -95, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { -95, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { -95, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { -95, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { -95, 10, -3 }, { 8799, 10, -4 }, { 8799, 10, -4 }, { -5699, 10, -4 }, { -5699, 10, -4 }, { -5699, 10, -4 }, { -5699, 10, -4 }, { 8799, 10, -4 }, { 8799, 10, -4 }, { -5699, 10, -4 }, { -5699, 10, -4 }, { -5699, 10, -4 }, { -5699, 10, -4 }, { 8799, 10, -4 }, { 8799, 10, -4 }, { 8799, 10, -4 }, { 8799, 10, -4 }, { 8799, 10, -4 }, { 8799, 10, -4 }, { 1025, 10, -3 }, { -5699, 10, -4 }, { -5699, 10, -4 }, { -5699, 10, -4 }, { -5699, 10, -4 }, { 8799, 10, -4 }, { 8799, 10, -4 }, { -715, 10, -3 }, { -405, 10, -3 }, { 1025, 10, -3 }, { -5699, 10, -4 }, { -5699, 10, -4 }, { 95, 10, -3 }, { 1025, 10, -3 }, { -1405, 10, -3 }, { 95, 10, -3 }, { 1025, 10, -3 }, { -1405, 10, -3 }, { -1405, 10, -3 } }, style { annotation { wavy }, aid1 { 24 }, aid2 { 1 } } } } } }, 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 { 429, 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 7 }, { 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 17 }, { 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 '00000371F07BB0000000000000000000000000000000000000000000 00000000000000000000001E00100800000800E18006010002C002002800011034020000010000 00000081C8000102501200C0201400000016009000011888008000000000000000000000000000 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 "N-[2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxo-et hyl]-7-guanidino-heptanamide" }, { 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-[2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoeth yl]-7-(diaminomethylideneamino)heptanamide" }, { 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 "N-[2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2 -oxoethyl]-7-(diaminomethylideneamino)heptanamide" }, { 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 "N-[2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoeth yl]-7-(diaminomethylideneamino)heptanamide" }, { 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 "N-[2-[4-(3-azanylpropylamino)butylamino]-1-oxidanyl-2-oxid anylidene-ethyl]-7-[bis(azanyl)methylideneamino]heptanamide" }, { 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-[2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-keto-e thyl]-7-guanidino-enanthamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27 )24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4, 19,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IDINUJSAMVOPCM-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 { -2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "387.29578807" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H37N7O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "387.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(CCCN=C(N)N)CCC(=O)NC(C(=O)NCCCCNCCCN)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(CCCN=C(N)N)CCC(=O)NC(C(=O)NCCCCNCCCN)O" }, { 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 { 181, 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 "387.29578807" } }, count { heavy-atom 27, 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 } } }