PC-Compounds ::= { { id { id cid 631477 }, 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 }, element { 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, c, 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, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 13, 17, 6, 7, 10, 8, 9, 11, 12, 40, 41, 8, 27, 28, 9, 29, 30, 31, 32, 33, 34, 14, 35, 36, 12, 13, 17, 15, 18, 19, 16, 20, 17, 21, 23, 37, 24, 38, 22, 39, 25, 42, 25, 43, 26, 44, 26, 45, 46, 47 }, order { double, double, 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, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 71962, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 89561, 10, -4 }, { 89561, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 98622, 10, -4 }, { 2866, 10, -3 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 8949, 10, -3 }, { 54641, 10, -4 }, { 49272, 10, -4 }, { 8949, 10, -3 }, { 103979, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 103979, 10, -4 }, { 2866, 10, -3 } }, y { { -25, 10, -2 }, { 375, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { 275, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -75, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 7153, 10, -4 }, { 27847, 10, -4 }, { 12292, 10, -4 }, { -325, 10, -2 }, { -325, 10, -2 }, { 22708, 10, -4 }, { -375, 10, -2 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { 13326, 10, -4 }, { 6423, 10, -4 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { 1725, 10, -3 }, { 1725, 10, -3 }, { -1674, 10, -4 }, { -8577, 10, -4 }, { -194, 10, -2 }, { -194, 10, -2 }, { 954, 10, -4 }, { 337, 10, -2 }, { 244, 10, -2 }, { 34046, 10, -4 }, { 9171, 10, -4 }, { -356, 10, -2 }, { -356, 10, -2 }, { 25829, 10, -4 }, { -437, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 16, 18, 19, 20, 21, 22, 23, 24 }, aid2 { 18, 19, 16, 20, 21, 23, 24, 22, 25, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 586, 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 "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { 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 "2021.05.07" }, value binary '00000371E07B30000000000000000000000000000000000000003C60 81000000000000814000001E00100000000C0CC198043000834000008802A45240008200002400 000888018804C80860328095319421086080008889C71989808E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-amino-3-(4-benzylpiperazin-1-yl)naphthalene-1,4-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-amino-3-[4-(phenylmethyl)-1-piperazinyl]naphthalene-1,4- dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-amino-3-(4-benzylpiperazin-1-yl)naphthalene-1,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-amino-3-(4-benzylpiperazin-1-yl)naphthalene-1,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-azanyl-3-[4-(phenylmethyl)piperazin-1-yl]naphthalene-1,4 -dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-amino-3-(4-benzylpiperazino)-1,4-naphthoquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H21N3O2/c22-18-19(21(26)17-9-5-4-8-16(17)20(18 )25)24-12-10-23(11-13-24)14-15-6-2-1-3-7-15/h1-9H,10-14,22H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JULYAQQDCUMKSG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 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 "347.16337692" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H21N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "347.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1CC2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1CC2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "347.16337692" } }, 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 } } }