PC-Compounds ::= { { id { id cid 3372 }, 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 { s, f, f, f, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 20, 21, 30, 30, 30, 17, 54, 9, 10, 13, 11, 12, 15, 16, 18, 19, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 14, 39, 40, 16, 41, 42, 17, 43, 44, 45, 46, 47, 48, 20, 22, 21, 23, 25, 26, 24, 49, 28, 50, 27, 30, 27, 51, 29, 52, 53, 29, 55, 56 }, order { 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, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, 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 }, conformers { { x { { 71962, 10, -4 }, { 115904, 10, -4 }, { 112296, 10, -4 }, { 102229, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89561, 10, -4 }, { 54362, 10, -4 }, { 98622, 10, -4 }, { 89561, 10, -4 }, { 54362, 10, -4 }, { 98622, 10, -4 }, { 45301, 10, -4 }, { 45301, 10, -4 }, { 107263, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 8949, 10, -3 }, { 54434, 10, -4 }, { 8949, 10, -3 }, { 54434, 10, -4 }, { 103979, 10, -4 }, { 2, 10, 0 }, { 39944, 10, -4 }, { 39944, 10, -4 } }, y { { -42927, 10, -4 }, { -17652, 10, -4 }, { -31326, 10, -4 }, { -14044, 10, -4 }, { 37073, 10, -4 }, { 7073, 10, -4 }, { 17073, 10, -4 }, { -22927, 10, -4 }, { 17073, 10, -4 }, { 2073, 10, -4 }, { 22073, 10, -4 }, { 7073, 10, -4 }, { 2073, 10, -4 }, { -7927, 10, -4 }, { 22073, 10, -4 }, { -12927, 10, -4 }, { 32073, 10, -4 }, { -27927, 10, -4 }, { -27927, 10, -4 }, { -37927, 10, -4 }, { -37927, 10, -4 }, { -2258, 10, -3 }, { -2258, 10, -3 }, { -27718, 10, -4 }, { -43273, 10, -4 }, { -43273, 10, -4 }, { -38135, 10, -4 }, { -27718, 10, -4 }, { -38135, 10, -4 }, { -22685, 10, -4 }, { 15997, 10, -4 }, { 22899, 10, -4 }, { -2676, 10, -4 }, { -2676, 10, -4 }, { 26823, 10, -4 }, { 26823, 10, -4 }, { 815, 10, -3 }, { 1247, 10, -4 }, { 997, 10, -4 }, { 7899, 10, -4 }, { -685, 10, -3 }, { -13753, 10, -4 }, { 2315, 10, -3 }, { 16247, 10, -4 }, { -14003, 10, -4 }, { -7101, 10, -4 }, { 30997, 10, -4 }, { 37899, 10, -4 }, { -1638, 10, -3 }, { -1638, 10, -3 }, { -49473, 10, -4 }, { -49473, 10, -4 }, { -41255, 10, -4 }, { 43273, 10, -4 }, { -24598, 10, -4 }, { -41255, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 19, 20, 21, 22, 23, 24, 25, 26, 28 }, aid2 { 20, 22, 21, 23, 25, 26, 24, 28, 27, 27, 29, 29 } } } } } }, 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 { 544, 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 1 }, { 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 6 }, { 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 '00000371E07B21804000000000000000000000000000000000003C78 81000000000000B14000001F04000800000C08E1D81630C183000208800224424000820000210A 1008881C0864880A7062E0D191942008608000F8C8071080000E10000040000001002000008000 000200000000000000'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-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pipe razin-1-yl]ethanol" }, { 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-[4-[3-[2-(trifluoromethyl)-10-phenothiazinyl]propyl]-1-p iperazinyl]ethanol" }, { 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-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pipe razin-1-yl]ethanol" }, { 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-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pipe razin-1-yl]ethanol" }, { 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-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pipe razin-1-yl]ethanol" }, { 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-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]pipe razino]ethanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(1 8-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8- 15H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PLDUPXSUYLZYBN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 44, 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 "437.17486812" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H26F3N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "437.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO" }, { 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 { 552, 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 "437.17486812" } }, 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 } } }