PC-Compounds ::= { { id { id cid 55845339 }, 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, 59 }, element { s, f, f, o, o, o, o, 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, 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 }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33 }, aid2 { 26, 27, 19, 29, 15, 16, 9, 9, 13, 14, 16, 25, 11, 12, 15, 34, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 17, 18, 19, 20, 21, 22, 30, 29, 43, 25, 44, 28, 45, 24, 31, 32, 46, 27, 47, 48, 26, 28, 49, 50, 51, 33, 33, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, double, double, single, double, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 54641, 10, -4 }, { 89282, 10, -4 }, { 123923, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 115263, 10, -4 }, { 94651, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 104048, 10, -4 }, { 100063, 10, -4 }, { 106603, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 57932, 10, -4 }, { 106603, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 120632, 10, -4 } }, y { { 325, 10, -2 }, { -475, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { 175, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { 25, 10, -2 }, { 425, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -275, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { 175, 10, -2 }, { -425, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { -425, 10, -2 }, { -206, 10, -2 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { -213, 10, -2 }, { 306, 10, -2 }, { 63, 10, -2 }, { 337, 10, -2 }, { 3725, 10, -3 }, { 3725, 10, -3 }, { 2275, 10, -3 }, { 2275, 10, -3 }, { 144, 10, -2 }, { -537, 10, -2 }, { 37869, 10, -4 }, { 356, 10, -2 }, { 27131, 10, -4 }, { 175, 10, -2 }, { 113, 10, -2 }, { 175, 10, -2 }, { -456, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 18, 19, 20, 21, 22, 25, 26, 29, 30 }, aid2 { 19, 20, 21, 22, 30, 29, 25, 28, 26, 28, 33, 33 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 696, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B39804000000000000000000000000000000000003C60 80000000000000014000001F04040000000D0CC5D80CB2C1831040088902A5525300820000240A 1028881D0864CA082032A09591842108608600A8C9871C88C08E10000040000001002000008000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2,5-difluorophenyl)-[1-(4-isopentylsulfanyl-3-nitro-benzo yl)-4-piperidyl]methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2,5-difluorophenyl)-[1-[[4-(3-methylbutylthio)-3-nitrophe nyl]-oxomethyl]-4-piperidinyl]methanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2,5-difluorophenyl)-[1-[4-(3-methylbutylsulfanyl)-3-nitro benzoyl]piperidin-4-yl]methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2,5-difluorophenyl)-[1-[4-(3-methylbutylsulfanyl)-3-nitro benzoyl]piperidin-4-yl]methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2,5-bis(fluoranyl)phenyl]-[1-[4-(3-methylbutylsulfanyl)-3 -nitro-phenyl]carbonylpiperidin-4-yl]methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2,5-difluorophenyl)-[1-[4-(isoamylthio)-3-nitro-benzoyl]- 4-piperidyl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H26F2N2O4S/c1-15(2)9-12-33-22-6-3-17(13-21(22) 28(31)32)24(30)27-10-7-16(8-11-27)23(29)19-14-18(25)4-5-20(19)26/h3-6,13-16H,7 -12H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BAQIYNTWPKHTCP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 54, 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 "476.15813481" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H26F2N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "476.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CCSC1=C(C=C(C=C1)C(=O)N2CCC(CC2)C(=O)C3=C(C=CC(=C3)F) F)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CCSC1=C(C=C(C=C1)C(=O)N2CCC(CC2)C(=O)C3=C(C=CC(=C3)F) F)[N+](=O)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, 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 "476.15813481" } }, count { heavy-atom 33, 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 } } }