PC-Compounds ::= { { id { id cid 68557720 }, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 33, 33, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 24, 32, 10, 24, 43, 15, 21, 22, 16, 28, 29, 19, 27, 24, 69, 70, 32, 33, 71, 34, 76, 77, 11, 12, 14, 13, 39, 40, 15, 17, 16, 41, 42, 18, 19, 20, 44, 45, 23, 46, 26, 47, 48, 25, 49, 30, 50, 51, 31, 52, 53, 25, 54, 55, 27, 56, 32, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 34, 35, 36, 37, 72, 38, 73, 38, 74, 75 }, order { 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, double, single, single, single, single, double, double, single, single, single, single, 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, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 14, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 8, 10, 0 }, { 6866, 10, -3 }, { 7, 10, 0 }, { 7866, 10, -3 }, { 3, 10, 0 }, { 6866, 10, -3 }, { 85, 10, -1 }, { 5134, 10, -3 }, { 34019, 10, -4 }, { 6, 10, 0 }, { 5, 10, 0 }, { 6, 10, 0 }, { 45, 10, -1 }, { 6, 10, 0 }, { 6866, 10, -3 }, { 35, 10, -1 }, { 5134, 10, -3 }, { 5134, 10, -3 }, { 6866, 10, -3 }, { 6866, 10, -3 }, { 8366, 10, -3 }, { 8366, 10, -3 }, { 5134, 10, -3 }, { 75, 10, -1 }, { 6, 10, 0 }, { 5134, 10, -3 }, { 6, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 7866, 10, -3 }, { 78661, 10, -4 }, { 6, 10, 0 }, { 5134, 10, -3 }, { 4268, 10, -3 }, { 6, 10, 0 }, { 4268, 10, -3 }, { 6, 10, 0 }, { 5134, 10, -3 }, { 44174, 10, -4 }, { 51077, 10, -4 }, { 50826, 10, -4 }, { 43923, 10, -4 }, { 731, 10, -2 }, { 29174, 10, -4 }, { 36077, 10, -4 }, { 4597, 10, -3 }, { 4597, 10, -3 }, { 7403, 10, -3 }, { 7403, 10, -3 }, { 8841, 10, -3 }, { 8841, 10, -3 }, { 8841, 10, -3 }, { 8841, 10, -3 }, { 4597, 10, -3 }, { 6, 10, 0 }, { 4597, 10, -3 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 40369, 10, -4 }, { 381, 10, -2 }, { 29631, 10, -4 }, { 8403, 10, -3 }, { 7556, 10, -3 }, { 73291, 10, -4 }, { 73292, 10, -4 }, { 75561, 10, -4 }, { 84031, 10, -4 }, { 881, 10, -2 }, { 881, 10, -2 }, { 4597, 10, -3 }, { 65369, 10, -4 }, { 3731, 10, -3 }, { 65369, 10, -4 }, { 5134, 10, -3 }, { 2865, 10, -3 }, { 34019, 10, -4 } }, y { { 4019, 10, -4 }, { -2366, 10, -3 }, { 2134, 10, -3 }, { 3634, 10, -3 }, { 3866, 10, -3 }, { -366, 10, -3 }, { 1268, 10, -3 }, { -2366, 10, -3 }, { -3366, 10, -3 }, { 2134, 10, -3 }, { 2134, 10, -3 }, { 3134, 10, -3 }, { 3, 10, 0 }, { 1134, 10, -3 }, { 3634, 10, -3 }, { 3, 10, 0 }, { 3634, 10, -3 }, { 634, 10, -3 }, { 634, 10, -3 }, { 4634, 10, -3 }, { 45, 10, -1 }, { 2768, 10, -3 }, { 4634, 10, -3 }, { 1268, 10, -3 }, { 5134, 10, -3 }, { -366, 10, -3 }, { -866, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 5366, 10, -3 }, { 1902, 10, -3 }, { -1866, 10, -3 }, { -3366, 10, -3 }, { -3866, 10, -3 }, { -3866, 10, -3 }, { -4866, 10, -3 }, { -4866, 10, -3 }, { -5366, 10, -3 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 3212, 10, -3 }, { 36106, 10, -4 }, { 26709, 10, -4 }, { 2788, 10, -3 }, { 23894, 10, -4 }, { 3324, 10, -3 }, { 944, 10, -3 }, { 944, 10, -3 }, { 4944, 10, -3 }, { 41015, 10, -4 }, { 48985, 10, -4 }, { 23694, 10, -4 }, { 31665, 10, -4 }, { 4944, 10, -3 }, { 5754, 10, -3 }, { -676, 10, -3 }, { 4486, 10, -3 }, { 3866, 10, -3 }, { 3246, 10, -3 }, { 4422, 10, -3 }, { 5269, 10, -3 }, { 5042, 10, -3 }, { 5676, 10, -3 }, { 5903, 10, -3 }, { 5056, 10, -3 }, { 2212, 10, -3 }, { 1365, 10, -3 }, { 1592, 10, -3 }, { 18049, 10, -4 }, { 731, 10, -3 }, { -2056, 10, -3 }, { -3556, 10, -3 }, { -5176, 10, -3 }, { -5176, 10, -3 }, { -5986, 10, -3 }, { -3676, 10, -3 }, { -2746, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 10, 12, 12, 14, 14, 15, 17, 18, 20, 23, 26, 33, 33, 34, 35, 36, 37 }, aid2 { 19, 27, 11, 15, 17, 18, 19, 20, 23, 26, 25, 25, 27, 34, 35, 36, 37, 38, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 746, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 12 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07BB0000000000000000000000000000000000000003C60 8000000000000001D000001E00100000000C88C19E043FC093C81000A803357754008280203702 2008D821B874D88860F2C0D5B1942108609402C8C9871888C08E80000000000200200000000000 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-aminophenyl)-5-[1-[2-(diethylamino)phenyl]-4-(dimethy lamino)-1-ureido-butyl]pyridine-2-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-aminophenyl)-5-[1-(carbamoylamino)-1-[2-(diethylamino )phenyl]-4-(dimethylamino)butyl]-2-pyridinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-aminophenyl)-5-[1-(carbamoylamino)-1-[2-(dieth ylamino)phenyl]-4-(dimethylamino)butyl]pyridine-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-aminophenyl)-5-[1-(carbamoylamino)-1-[2-(diethylamino )phenyl]-4-(dimethylamino)butyl]pyridine-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[1-(aminocarbonylamino)-1-[2-(diethylamino)phenyl]-4-(di methylamino)butyl]-N-(2-aminophenyl)pyridine-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-aminophenyl)-5-[1-[2-(diethylamino)phenyl]-4-(dimethy lamino)-1-ureido-butyl]picolinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C29H39N7O2/c1-5-36(6-2)26-15-10-7-12-22(26)29(34- 28(31)38,18-11-19-35(3)4)21-16-17-25(32-20-21)27(37)33-24-14-9-8-13-23(24)30/h 7-10,12-17,20H,5-6,11,18-19,30H2,1-4H3,(H,33,37)(H3,31,34,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WDDNCBOCTDFIFO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "517.31652351" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C29H39N7O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "517.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN(CC)C1=CC=CC=C1C(CCCN(C)C)(C2=CN=C(C=C2)C(=O)NC3=CC=CC= C3N)NC(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN(CC)C1=CC=CC=C1C(CCCN(C)C)(C2=CN=C(C=C2)C(=O)NC3=CC=CC= C3N)NC(=O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 13, 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 "517.31652351" } }, count { heavy-atom 38, 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 } } }