PC-Compounds ::= { { id { id cid 31765 }, 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 }, element { s, s, 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, 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, 2, 2, 2, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 17, 18, 3, 4, 21, 27, 7, 11, 14, 13, 15, 16, 8, 9, 28, 10, 29, 30, 13, 31, 32, 12, 33, 34, 12, 35, 36, 37, 38, 39, 40, 41, 42, 43, 17, 19, 18, 20, 22, 24, 21, 44, 25, 45, 23, 23, 46, 47, 26, 48, 26, 49, 50, 51, 52, 53 }, order { single, single, double, 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, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 9, below 28, 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 }, conformers { { x { { 4666, 10, -3 }, { 81962, 10, -4 }, { 86995, 10, -4 }, { 76928, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 2934, 10, -3 }, { 38, 10, -1 }, { 2934, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 6426, 10, -3 }, { 29061, 10, -4 }, { 73321, 10, -4 }, { 6426, 10, -3 }, { 73321, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 90602, 10, -4 }, { 43369, 10, -4 }, { 23234, 10, -4 }, { 27219, 10, -4 }, { 31894, 10, -4 }, { 3588, 10, -3 }, { 27219, 10, -4 }, { 23234, 10, -4 }, { 52766, 10, -4 }, { 48781, 10, -4 }, { 41985, 10, -4 }, { 34015, 10, -4 }, { 52766, 10, -4 }, { 48781, 10, -4 }, { 52221, 10, -4 }, { 6069, 10, -3 }, { 58421, 10, -4 }, { 64188, 10, -4 }, { 29132, 10, -4 }, { 64188, 10, -4 }, { 78678, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 93723, 10, -4 }, { 9596, 10, -3 }, { 87482, 10, -4 } }, y { { -32327, 10, -4 }, { -12085, 10, -4 }, { -20726, 10, -4 }, { -3444, 10, -4 }, { 17673, 10, -4 }, { -12327, 10, -4 }, { 12673, 10, -4 }, { 17673, 10, -4 }, { 2673, 10, -4 }, { 27673, 10, -4 }, { 27673, 10, -4 }, { 32673, 10, -4 }, { -2327, 10, -4 }, { 12673, 10, -4 }, { -17327, 10, -4 }, { -17327, 10, -4 }, { -27327, 10, -4 }, { -27327, 10, -4 }, { -1198, 10, -3 }, { -1198, 10, -3 }, { -17118, 10, -4 }, { -32673, 10, -4 }, { -27535, 10, -4 }, { -32673, 10, -4 }, { -17118, 10, -4 }, { -27535, 10, -4 }, { -7052, 10, -4 }, { 9573, 10, -4 }, { 1875, 10, -3 }, { 11847, 10, -4 }, { 375, 10, -3 }, { -3153, 10, -4 }, { 33499, 10, -4 }, { 26597, 10, -4 }, { 26597, 10, -4 }, { 33499, 10, -4 }, { 37423, 10, -4 }, { 37423, 10, -4 }, { -3403, 10, -4 }, { 3499, 10, -4 }, { 7304, 10, -4 }, { 9573, 10, -4 }, { 18043, 10, -4 }, { -578, 10, -3 }, { -578, 10, -3 }, { -38873, 10, -4 }, { -30656, 10, -4 }, { -38873, 10, -4 }, { -13998, 10, -4 }, { -30656, 10, -4 }, { -12409, 10, -4 }, { -3931, 10, -4 }, { -1694, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 24, 25 }, aid2 { 9, 17, 19, 18, 20, 22, 24, 21, 25, 23, 23, 26, 26 } } } } } }, 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 { 606, 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 5 }, { 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 4 }, { 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 '00000371E07B30006000000000000000000000000000000000003C78 81000000000000B14000001C04000000000828C15004B2C18300000A800024424070C20000210A 1008881C086488082062E0D19184200C608000E8C8071080000000080000200001000010000040 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 "10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfonyl-phenot hiazine" }, { 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 "10-[2-(1-methyl-2-piperidinyl)ethyl]-2-methylsulfonylpheno thiazine" }, { 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 "10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfonylpheno thiazine" }, { 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 "10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfonylpheno thiazine" }, { 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 "10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfonyl-phen othiazine" }, { 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-mesyl-10-[2-(1-methyl-2-piperidyl)ethyl]phenothiazine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3 -4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2, 1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FLGCRGJDQJIJAW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 46, 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 "402.14357042" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H26N2O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)C" }, { 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 { 743, 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 "402.14357042" } }, count { heavy-atom 27, 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 } } }