PC-Compounds ::= { { id { id cid 40903 }, 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 { cl, s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30 }, aid2 { 31, 17, 23, 19, 24, 16, 18, 18, 20, 12, 13, 18, 14, 15, 21, 16, 20, 22, 22, 27, 27, 31, 14, 32, 33, 15, 34, 35, 36, 37, 38, 39, 17, 40, 19, 20, 41, 42, 43, 25, 24, 44, 45, 46, 47, 26, 48, 28, 49, 28, 29, 30, 50, 31, 51 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 16, above 4, top 9, bottom 17, below 40, 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 }, conformers { { x { { 10337, 10, -3 }, { 35, 10, -1 }, { 25, 10, -1 }, { 57161, 10, -4 }, { 45594, 10, -4 }, { 39609, 10, -4 }, { 62542, 10, -4 }, { 77428, 10, -4 }, { 50749, 10, -4 }, { 68069, 10, -4 }, { 85669, 10, -4 }, { 72047, 10, -4 }, { 6048, 10, -3 }, { 7949, 10, -3 }, { 67923, 10, -4 }, { 49718, 10, -4 }, { 4, 10, 0 }, { 55099, 10, -4 }, { 35, 10, -1 }, { 41671, 10, -4 }, { 84871, 10, -4 }, { 59409, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 59409, 10, -4 }, { 68069, 10, -4 }, { 7673, 10, -3 }, { 7673, 10, -3 }, { 85669, 10, -4 }, { 9473, 10, -3 }, { 9473, 10, -3 }, { 76926, 10, -4 }, { 69127, 10, -4 }, { 54727, 10, -4 }, { 57203, 10, -4 }, { 85243, 10, -4 }, { 82767, 10, -4 }, { 63044, 10, -4 }, { 70843, 10, -4 }, { 48126, 10, -4 }, { 8073, 10, -3 }, { 89486, 10, -4 }, { 89012, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 1525, 10, -3 }, { 1525, 10, -3 }, { 5404, 10, -3 }, { 68069, 10, -4 }, { 85597, 10, -4 }, { 100087, 10, -4 } }, y { { 16117, 10, -4 }, { -4281, 10, -4 }, { 1304, 10, -3 }, { -207, 10, -4 }, { -13098, 10, -4 }, { 30195, 10, -4 }, { -1667, 10, -3 }, { -30027, 10, -4 }, { 16359, 10, -4 }, { 16359, 10, -4 }, { 16012, 10, -4 }, { -13564, 10, -4 }, { -26455, 10, -4 }, { -20242, 10, -4 }, { -33134, 10, -4 }, { 6472, 10, -4 }, { 438, 10, -3 }, { -9992, 10, -4 }, { 1304, 10, -3 }, { 2041, 10, -3 }, { -36706, 10, -4 }, { 21359, 10, -4 }, { -4281, 10, -4 }, { 438, 10, -3 }, { 31359, 10, -4 }, { 36359, 10, -4 }, { 21359, 10, -4 }, { 31359, 10, -4 }, { 36706, 10, -4 }, { 31567, 10, -4 }, { 21151, 10, -4 }, { -9738, 10, -4 }, { -8094, 10, -4 }, { -24143, 10, -4 }, { -31719, 10, -4 }, { -22555, 10, -4 }, { -14978, 10, -4 }, { -36959, 10, -4 }, { -38603, 10, -4 }, { 48, 10, -3 }, { -4132, 10, -3 }, { -40846, 10, -4 }, { -32091, 10, -4 }, { -6401, 10, -4 }, { -10386, 10, -4 }, { 8365, 10, -4 }, { 394, 10, -4 }, { 34459, 10, -4 }, { 42559, 10, -4 }, { 42905, 10, -4 }, { 34688, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 16, 22, 25, 26, 27, 28, 29, 30 }, aid2 { 22, 27, 27, 31, 4, 25, 26, 28, 28, 29, 30, 31 } } } } } }, 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 { 763, 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 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 '00000371E07BB0006400000000000000000000000001000000002C58 B1000000000058B1F800001E06000000000C02E5DB26B3B8DF081408A80223727C008280292107 B00998203866D8886CE2C1BB919C3008688702E8E9271080000E00000000000000000000000000 000000000000000000'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 "[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2H-[ 1,4]dithiino[2,3-c]pyrrol-7-yl] 4-methylpiperazine-1-carboxylate" }, { 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 "4-methyl-1-piperazinecarboxylic acid [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2H-[1,4]dithiino[2,3-c] pyrrol-7-yl] ester" }, { 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 "[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2 H-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-methylpiperazine-1-carboxylate" }, { 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 "[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2H-[ 1,4]dithiino[2,3-c]pyrrol-7-yl] 4-methylpiperazine-1-carboxylate" }, { 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 "[6-(7-chloranyl-1,8-naphthyridin-2-yl)-5-oxidanylidene-3,7 -dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-methylpiperazine-1-carboxylate" }, { 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 "4-methylpiperazine-1-carboxylic acid [6-(7-chloro-1,8-naphthyridin-2-yl)-5-keto-3,7-dihydro-2H-[1,4]dithiino[2,3-c ]pyrrol-7-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H20ClN5O3S2/c1-24-6-8-25(9-7-24)20(28)29-19-16 -15(30-10-11-31-16)18(27)26(19)14-5-3-12-2-4-13(21)22-17(12)23-14/h2-5,19H,6-1 1H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RMXOUBDDDQUBKD-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 "477.0696096" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H20ClN5O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "478.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C(=O)OC2C3=C(C(=O)N2C4=NC5=C(C=C4)C=CC(=N5)Cl)S CCS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C(=O)OC2C3=C(C(=O)N2C4=NC5=C(C=C4)C=CC(=N5)Cl)S CCS3" }, { 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 { 13, 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 "477.0696096" } }, count { heavy-atom 31, 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 } } }