PC-Compounds ::= { { id { id cid 59743 }, 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 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33 }, aid2 { 34, 10, 18, 10, 19, 17, 22, 13, 14, 17, 15, 22, 23, 23, 30, 30, 34, 11, 12, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 16, 20, 43, 17, 44, 45, 19, 46, 47, 48, 49, 21, 24, 22, 25, 28, 26, 50, 27, 51, 27, 52, 53, 29, 54, 31, 55, 31, 32, 33, 56, 34, 57 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 15, above 7, top 16, bottom 20, below 43, 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 }, conformers { { x { { 26444, 10, -4 }, { 94246, 10, -4 }, { 94246, 10, -4 }, { 53368, 10, -4 }, { 2, 10, 0 }, { 68368, 10, -4 }, { 37532, 10, -4 }, { 3396, 10, -3 }, { 29992, 10, -4 }, { 88368, 10, -4 }, { 83368, 10, -4 }, { 83368, 10, -4 }, { 73368, 10, -4 }, { 73368, 10, -4 }, { 43368, 10, -4 }, { 53368, 10, -4 }, { 58368, 10, -4 }, { 103756, 10, -4 }, { 103756, 10, -4 }, { 37532, 10, -4 }, { 28027, 10, -4 }, { 2807, 10, -3 }, { 40639, 10, -4 }, { 39594, 10, -4 }, { 20584, 10, -4 }, { 32151, 10, -4 }, { 22646, 10, -4 }, { 50424, 10, -4 }, { 5353, 10, -3 }, { 37067, 10, -4 }, { 46852, 10, -4 }, { 5024, 10, -3 }, { 43344, 10, -4 }, { 33151, 10, -4 }, { 89194, 10, -4 }, { 82291, 10, -4 }, { 82291, 10, -4 }, { 89194, 10, -4 }, { 74445, 10, -4 }, { 67542, 10, -4 }, { 67542, 10, -4 }, { 74445, 10, -4 }, { 46185, 10, -4 }, { 59194, 10, -4 }, { 52292, 10, -4 }, { 105046, 10, -4 }, { 109923, 10, -4 }, { 109923, 10, -4 }, { 105046, 10, -4 }, { 45487, 10, -4 }, { 1469, 10, -3 }, { 3343, 10, -3 }, { 18031, 10, -4 }, { 54564, 10, -4 }, { 59597, 10, -4 }, { 56321, 10, -4 }, { 45292, 10, -4 } }, y { { 42, 10, -1 }, { -34239, 10, -4 }, { -18059, 10, -4 }, { -34809, 10, -4 }, { -6583, 10, -4 }, { -26149, 10, -4 }, { -9441, 10, -4 }, { 7507, 10, -4 }, { 24657, 10, -4 }, { -26149, 10, -4 }, { -17489, 10, -4 }, { -34809, 10, -4 }, { -17489, 10, -4 }, { -34809, 10, -4 }, { -17489, 10, -4 }, { -17489, 10, -4 }, { -26149, 10, -4 }, { -31149, 10, -4 }, { -21149, 10, -4 }, { -25536, 10, -4 }, { -22429, 10, -4 }, { -12489, 10, -4 }, { 64, 10, -4 }, { -35321, 10, -4 }, { -29108, 10, -4 }, { -42, 10, -1 }, { -38893, 10, -4 }, { 2126, 10, -4 }, { 11631, 10, -4 }, { 17012, 10, -4 }, { 19074, 10, -4 }, { 28924, 10, -4 }, { 3673, 10, -3 }, { 34582, 10, -4 }, { -15368, 10, -4 }, { -11383, 10, -4 }, { -40915, 10, -4 }, { -3693, 10, -3 }, { -11383, 10, -4 }, { -15368, 10, -4 }, { -3693, 10, -3 }, { -40915, 10, -4 }, { -11966, 10, -4 }, { -15368, 10, -4 }, { -11383, 10, -4 }, { -37214, 10, -4 }, { -30501, 10, -4 }, { -21797, 10, -4 }, { -15084, 10, -4 }, { -37247, 10, -4 }, { -27182, 10, -4 }, { -48066, 10, -4 }, { -43034, 10, -4 }, { -2489, 10, -4 }, { 1291, 10, -3 }, { 30132, 10, -4 }, { 42616, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 15, 20, 20, 21, 23, 24, 25, 26, 28, 29, 30, 31, 32, 33 }, aid2 { 23, 30, 30, 34, 16, 21, 24, 25, 28, 26, 27, 27, 29, 31, 31, 32, 33, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 783, 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 "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB8000400000000000000000000000001624000003C58 B1000000000058B1FC00001E02000000000C2EE19B2631B8DF081400A802237274008280292507 A00998213866D89928FAC1DF91A621086A8702CEC9A71C88808E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(7-chloro-1,8-naphthyridin-2-yl)-3-[2-(1,4-dioxa-8-azasp iro[4.5]decan-8-yl)-2-oxo-ethyl]isoindolin-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(7-chloro-1,8-naphthyridin-2-yl)-3-[2-(1,4-dioxa-8-azasp iro[4.5]decan-8-yl)-2-oxoethyl]-3H-isoindol-1-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(7-chloro-1,8-naphthyridin-2-yl)-3-[2-(1,4-dioxa-8-azasp iro[4.5]decan-8-yl)-2-oxoethyl]-3H-isoindol-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(7-chloro-1,8-naphthyridin-2-yl)-3-[2-(1,4-dioxa-8-azasp iro[4.5]decan-8-yl)-2-oxoethyl]-3H-isoindol-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(7-chloranyl-1,8-naphthyridin-2-yl)-3-[2-(1,4-dioxa-8-az aspiro[4.5]decan-8-yl)-2-oxidanylidene-ethyl]-3H-isoindol-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(7-chloro-1,8-naphthyridin-2-yl)-3-[2-(1,4-dioxa-8-azasp iro[4.5]decan-8-yl)-2-keto-ethyl]isoindolin-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H23ClN4O4/c26-20-7-5-16-6-8-21(28-23(16)27-20) 30-19(17-3-1-2-4-18(17)24(30)32)15-22(31)29-11-9-25(10-12-29)33-13-14-34-25/h1 -8,19H,9-15H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DPGKFACWOCLTCA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 28, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "478.1407829" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H23ClN4O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "478.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC12OCCO2)C(=O)CC3C4=CC=CC=C4C(=O)N3C5=NC6=C(C=C5)C= CC(=N6)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC12OCCO2)C(=O)CC3C4=CC=CC=C4C(=O)N3C5=NC6=C(C=C5)C= CC(=N6)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 849, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "478.1407829" } }, count { heavy-atom 34, 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 } } }