PC-Compounds ::= { { id { id cid 14668624 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 16, 6, 7, 10, 8, 9, 11, 12, 34, 35, 8, 21, 22, 9, 23, 24, 25, 26, 27, 28, 12, 13, 29, 30, 31, 16, 14, 15, 17, 16, 18, 19, 32, 20, 33, 20, 36, 37 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80901, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 80829, 10, -4 }, { 80829, 10, -4 }, { 45981, 10, -4 }, { 40611, 10, -4 }, { 95319, 10, -4 }, { 95319, 10, -4 } }, y { { -175, 10, -2 }, { 225, 10, -2 }, { -75, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -25, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { 125, 10, -2 }, { -7847, 10, -4 }, { 12847, 10, -4 }, { -2708, 10, -4 }, { 7708, 10, -4 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { -23326, 10, -4 }, { -16423, 10, -4 }, { -1674, 10, -4 }, { -8577, 10, -4 }, { -2725, 10, -3 }, { -2725, 10, -3 }, { -17131, 10, -4 }, { -256, 10, -2 }, { -27869, 10, -4 }, { -14046, 10, -4 }, { 19046, 10, -4 }, { 187, 10, -2 }, { 94, 10, -2 }, { -5829, 10, -4 }, { 10829, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 17, 18, 19 }, aid2 { 15, 17, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 464, 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 5 }, { 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 1 }, { 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 1 }, { 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 '00000371E07330000000000000000000000000000000000000003C40 80000000000000810000001E00100000000C0CC198043200834000008802A45240000200002400 000888018800C80860328095319421002080008889C71989808E80000000001000000000000000 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-amino-3-(4-methylpiperazin-1-yl)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-amino-3-(4-methyl-1-piperazinyl)naphthalene-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-amino-3-(4-methylpiperazin-1-yl)naphthalene-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-amino-3-(4-methylpiperazin-1-yl)naphthalene-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-azanyl-3-(4-methylpiperazin-1-yl)naphthalene-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-amino-3-(4-methylpiperazino)-1,4-naphthoquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H17N3O2/c1-17-6-8-18(9-7-17)13-12(16)14(19)10- 4-2-3-5-11(10)15(13)20/h2-5H,6-9,16H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GOZUBWPHNYYHCP-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 { 11, 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 "271.132076794" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H17N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "271.31" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=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 { 666, 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 "271.132076794" } }, count { heavy-atom 20, 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 } } }