PC-Compounds ::= { { id { id cid 24817149 }, 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, 58 }, element { f, o, o, n, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 26, 24, 25, 15, 11, 12, 15, 13, 14, 18, 19, 20, 21, 9, 22, 23, 10, 23, 10, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 16, 17, 39, 40, 22, 41, 42, 26, 27, 24, 43, 44, 25, 45, 46, 23, 47, 48, 49, 50, 51, 52, 53, 54, 28, 29, 55, 30, 56, 30, 57, 58 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, single, single, single, single, single, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 62731, 10, -4 }, { 67985, 10, -4 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 45411, 10, -4 }, { 53122, 10, -4 }, { 2809, 10, -3 }, { 3309, 10, -3 }, { 2, 10, 0 }, { 2309, 10, -3 }, { 54071, 10, -4 }, { 3675, 10, -3 }, { 54071, 10, -4 }, { 3675, 10, -3 }, { 45411, 10, -4 }, { 3675, 10, -3 }, { 3675, 10, -3 }, { 45411, 10, -4 }, { 62633, 10, -4 }, { 51043, 10, -4 }, { 45691, 10, -4 }, { 2809, 10, -3 }, { 3618, 10, -3 }, { 70064, 10, -4 }, { 58475, 10, -4 }, { 54071, 10, -4 }, { 3675, 10, -3 }, { 54071, 10, -4 }, { 3675, 10, -3 }, { 45411, 10, -4 }, { 60177, 10, -4 }, { 56192, 10, -4 }, { 3463, 10, -3 }, { 30645, 10, -4 }, { 56192, 10, -4 }, { 60177, 10, -4 }, { 30645, 10, -4 }, { 3463, 10, -3 }, { 30645, 10, -4 }, { 3463, 10, -3 }, { 42856, 10, -4 }, { 38871, 10, -4 }, { 59722, 10, -4 }, { 67519, 10, -4 }, { 47758, 10, -4 }, { 45295, 10, -4 }, { 4278, 10, -3 }, { 50577, 10, -4 }, { 21984, 10, -4 }, { 2597, 10, -3 }, { 7335, 10, -3 }, { 75813, 10, -4 }, { 61385, 10, -4 }, { 53589, 10, -4 }, { 31381, 10, -4 }, { 5944, 10, -3 }, { 31381, 10, -4 }, { 45411, 10, -4 } }, y { { -37976, 10, -4 }, { 54886, 10, -4 }, { 7024, 10, -4 }, { -7976, 10, -4 }, { -27976, 10, -4 }, { 41503, 10, -4 }, { 32024, 10, -4 }, { 47412, 10, -4 }, { 37902, 10, -4 }, { 47412, 10, -4 }, { -12976, 10, -4 }, { -12976, 10, -4 }, { -22976, 10, -4 }, { -22976, 10, -4 }, { 2024, 10, -4 }, { 7024, 10, -4 }, { 17024, 10, -4 }, { -37976, 10, -4 }, { 38413, 10, -4 }, { 51285, 10, -4 }, { 34812, 10, -4 }, { 22024, 10, -4 }, { 37902, 10, -4 }, { 45104, 10, -4 }, { 57976, 10, -4 }, { -42976, 10, -4 }, { -42976, 10, -4 }, { -52976, 10, -4 }, { -52976, 10, -4 }, { -57976, 10, -4 }, { -14053, 10, -4 }, { -715, 10, -3 }, { -715, 10, -3 }, { -14053, 10, -4 }, { -28802, 10, -4 }, { -21899, 10, -4 }, { -21899, 10, -4 }, { -28802, 10, -4 }, { 8101, 10, -4 }, { 1198, 10, -4 }, { 15947, 10, -4 }, { 2285, 10, -3 }, { 32939, 10, -4 }, { 34596, 10, -4 }, { 56542, 10, -4 }, { 48962, 10, -4 }, { 29338, 10, -4 }, { 30995, 10, -4 }, { 23101, 10, -4 }, { 16198, 10, -4 }, { 39846, 10, -4 }, { 47427, 10, -4 }, { 6345, 10, -3 }, { 61793, 10, -4 }, { -39876, 10, -4 }, { -56076, 10, -4 }, { -56076, 10, -4 }, { -64176, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 18, 18, 26, 27, 28, 29 }, aid2 { 9, 23, 10, 23, 10, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 543, 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 7 }, { 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 '00000371E07BB1000000000000000000000000000001600000003C58 8000000000000001C000001F00080000000808E1930E31D087080400AA00277274008200032182 801DC8011864888A6032C09991972008608602D8C8071400000000000000000000000000000000 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 "1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholinomethy l)tetrazol-1-yl]butan-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 "1-[4-(2-fluorophenyl)-1-piperazinyl]-4-[5-(4-morpholinylme thyl)-1-tetrazolyl]-1-butanone" }, { 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 "1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylm ethyl)tetrazol-1-yl]butan-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 "1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylm ethyl)tetrazol-1-yl]butan-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 "1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[5-(morpholin-4-ylm ethyl)-1,2,3,4-tetrazol-1-yl]butan-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 "1-[4-(2-fluorophenyl)piperazino]-4-[5-(morpholinomethyl)te trazol-1-yl]butan-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/C20H28FN7O2/c21-17-4-1-2-5-18(17)26-8-10-27(11-9- 26)20(29)6-3-7-28-19(22-23-24-28)16-25-12-14-30-15-13-25/h1-2,4-5H,3,6-16H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XZQKAULPRTUMRU-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 { 5, 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 "417.22885132" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H28FN7O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "417.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C2=CC=CC=C2F)C(=O)CCCN3C(=NN=N3)CN4CCOCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C2=CC=CC=C2F)C(=O)CCCN3C(=NN=N3)CN4CCOCC4" }, { 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 { 796, 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 "417.22885132" } }, count { heavy-atom 30, 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 } } }