PC-Compounds ::= { { id { id cid 3721644 }, 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 }, element { o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 28, 28, 29, 29, 30, 31, 32, 32 }, aid2 { 18, 23, 20, 25, 32, 27, 32, 10, 10, 11, 12, 15, 13, 14, 17, 20, 24, 50, 30, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 16, 41, 42, 18, 43, 44, 19, 45, 46, 20, 47, 21, 22, 25, 48, 26, 49, 24, 28, 29, 27, 27, 51, 30, 52, 31, 53, 31, 54, 55, 56 }, order { single, single, double, 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, double, single, single, single, double, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 1, top 16, bottom 20, below 47, 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 }, conformers { { x { { 63981, 10, -4 }, { 81301, 10, -4 }, { 131973, 10, -4 }, { 118034, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 63981, 10, -4 }, { 2868, 10, -3 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 115942, 10, -4 }, { 72641, 10, -4 }, { 115942, 10, -4 }, { 72641, 10, -4 }, { 124602, 10, -4 }, { 107282, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 124602, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 127922, 10, -4 }, { 94636, 10, -4 }, { 102607, 10, -4 }, { 87841, 10, -4 }, { 83856, 10, -4 }, { 109403, 10, -4 }, { 113388, 10, -4 }, { 102607, 10, -4 }, { 94636, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 118063, 10, -4 }, { 122048, 10, -4 }, { 72641, 10, -4 }, { 129972, 10, -4 }, { 101913, 10, -4 }, { 63981, 10, -4 }, { 101913, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 31963, 10, -4 }, { 133818, 10, -4 }, { 126634, 10, -4 } }, y { { -22274, 10, -4 }, { -42274, 10, -4 }, { 39396, 10, -4 }, { 47444, 10, -4 }, { -26999, 10, -4 }, { -12033, 10, -4 }, { -7274, 10, -4 }, { 2726, 10, -4 }, { -42274, 10, -4 }, { -22033, 10, -4 }, { -12274, 10, -4 }, { 2726, 10, -4 }, { -7274, 10, -4 }, { 7726, 10, -4 }, { -12274, 10, -4 }, { -22274, 10, -4 }, { 7726, 10, -4 }, { -27274, 10, -4 }, { 17726, 10, -4 }, { -37274, 10, -4 }, { 22726, 10, -4 }, { 22726, 10, -4 }, { -27274, 10, -4 }, { -37274, 10, -4 }, { 32726, 10, -4 }, { 32726, 10, -4 }, { 37726, 10, -4 }, { -21928, 10, -4 }, { -42621, 10, -4 }, { -27066, 10, -4 }, { -37482, 10, -4 }, { 48474, 10, -4 }, { -17024, 10, -4 }, { -17024, 10, -4 }, { 8552, 10, -4 }, { 1649, 10, -4 }, { -131, 10, -2 }, { -6198, 10, -4 }, { 12475, 10, -4 }, { 12475, 10, -4 }, { -6448, 10, -4 }, { -13351, 10, -4 }, { -281, 10, -2 }, { -21198, 10, -4 }, { 19, 10, -2 }, { 8802, 10, -4 }, { -21074, 10, -4 }, { 19626, 10, -4 }, { 19626, 10, -4 }, { -48474, 10, -4 }, { 35826, 10, -4 }, { -15728, 10, -4 }, { -4882, 10, -3 }, { -40603, 10, -4 }, { 50392, 10, -4 }, { 54539, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 19, 19, 21, 22, 23, 23, 24, 25, 26, 28, 29, 30 }, aid2 { 16, 21, 22, 25, 26, 24, 28, 29, 27, 27, 30, 31, 31 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 682, 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 8 }, { 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 5 }, { 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 '00000371E07BB8000000000000000000000000000001200000003C78 81000000000048B14000001E00140000000C1CE1980730CE83D044008902255253028208002122 002888014FEC8A1F6632C4B19FB7382AE6D419DEE807B4D0130E20008102000050004001020400 00A000000000000000'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-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]- 7-nitro-4H-1,4-benzoxazin-3-one" }, { 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-[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]ethyl]- 7-nitro-4H-1,4-benzoxazin-3-one" }, { 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-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]- 7-nitro-4H-1,4-benzoxazin-3-one" }, { 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-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]- 7-nitro-4H-1,4-benzoxazin-3-one" }, { 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-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]- 7-nitro-4H-1,4-benzoxazin-3-one" }, { 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 "7-nitro-2-[2-(4-piperonylpiperazino)ethyl]-4H-1,4-benzoxaz in-3-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H24N4O6/c27-22-19(32-20-12-16(26(28)29)2-3-17( 20)23-22)5-6-24-7-9-25(10-8-24)13-15-1-4-18-21(11-15)31-14-30-18/h1-4,11-12,19 H,5-10,13-14H2,(H,23,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OPDDWGLLAKNNEI-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 { 23, 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 "440.16958450" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H24N4O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "440.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1CCC2C(=O)NC3=C(O2)C=C(C=C3)[N+](=O)[O-])CC4=CC5=C (C=C4)OCO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1CCC2C(=O)NC3=C(O2)C=C(C=C3)[N+](=O)[O-])CC4=CC5=C (C=C4)OCO5" }, { 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 { 109, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "440.16958450" } }, count { heavy-atom 32, 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 } } }