PC-Compounds ::= { { id { id cid 56932090 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26 }, aid2 { 11, 12, 16, 19, 7, 8, 9, 13, 14, 41, 15, 22, 42, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 39, 40, 15, 16, 19, 17, 18, 20, 19, 21, 23, 43, 24, 44, 25, 45, 46, 24, 47, 48, 26, 49, 50, 51 }, order { single, single, 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, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106882, 10, -4 }, { 106882, 10, -4 }, { 71962, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 71962, 10, -4 }, { 66592, 10, -4 }, { 10681, 10, -3 }, { 10681, 10, -3 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 1213, 10, -2 }, { 1213, 10, -2 }, { 57932, 10, -4 }, { 68671, 10, -4 }, { 57932, 10, -4 } }, y { { -25, 10, -1 }, { -25, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { -15, 10, -1 }, { -3, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -0, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { -0, 10, 0 }, { 5, 10, -1 }, { -15347, 10, -4 }, { 5347, 10, -4 }, { 15, 10, -1 }, { -10208, 10, -4 }, { 208, 10, -4 }, { 2, 10, 0 }, { 3, 10, 0 }, { -5251, 10, -4 }, { -5251, 10, -4 }, { -30826, 10, -4 }, { -23923, 10, -4 }, { -5251, 10, -4 }, { -5251, 10, -4 }, { -1975, 10, -3 }, { -1975, 10, -3 }, { -3475, 10, -3 }, { -3475, 10, -3 }, { -9174, 10, -4 }, { -16077, 10, -4 }, { -5251, 10, -4 }, { -5251, 10, -4 }, { -212, 10, -2 }, { 19, 10, -2 }, { -21546, 10, -4 }, { 11546, 10, -4 }, { 13923, 10, -4 }, { 20826, 10, -4 }, { -13329, 10, -4 }, { 3329, 10, -4 }, { 169, 10, -2 }, { 331, 10, -2 }, { 331, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 20, 21, 23 }, aid2 { 18, 20, 21, 23, 24, 24 } } } } } }, 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 { 567, 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 2 }, { 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 8 }, { 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 '00000371E07B30000000000000000000000000000000000000003C40 80000000000000810000001E00100000000C0CE19806300083C004008802A45240008200002400 000888818800C80A203280D5318721002090009889C71989808E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(allylamino)-3-(3-morpholinopropylamino)naphthalene-1,4- dione" }, { 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 "2-[3-(4-morpholinyl)propylamino]-3-(prop-2-enylamino)napht halene-1,4-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-morpholin-4-ylpropylamino)-3-(prop-2-enylamino)naphth alene-1,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-morpholin-4-ylpropylamino)-3-(prop-2-enylamino)naphth alene-1,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-morpholin-4-ylpropylamino)-3-(prop-2-enylamino)naphth alene-1,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(allylamino)-3-(3-morpholinopropylamino)-1,4-naphthoquin one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H25N3O3/c1-2-8-21-17-18(22-9-5-10-23-11-13-26- 14-12-23)20(25)16-7-4-3-6-15(16)19(17)24/h2-4,6-7,21-22H,1,5,8-14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QYIDOZBENITZRN-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 { 25, 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 "355.18959167" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H25N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "355.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C=CCNC1=C(C(=O)C2=CC=CC=C2C1=O)NCCCN3CCOCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C=CCNC1=C(C(=O)C2=CC=CC=C2C1=O)NCCCN3CCOCC3" }, { 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 { 707, 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 "355.18959167" } }, count { heavy-atom 26, 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 } } }