PC-Compounds ::= { { id { id cid 14536590 }, 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, 60, 61, 62, 63 }, element { s, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 22, 23, 24, 24, 25, 25, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 16, 26, 6, 7, 8, 11, 13, 14, 24, 26, 57, 11, 31, 32, 9, 33, 34, 10, 35, 36, 10, 37, 38, 39, 40, 12, 41, 42, 43, 44, 15, 17, 16, 18, 20, 21, 19, 45, 25, 46, 23, 26, 23, 47, 27, 49, 24, 28, 29, 48, 50, 51, 52, 27, 53, 56, 30, 54, 55, 58, 59, 60, 61, 62, 63 }, order { single, single, 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, double, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 6, bottom 12, below 41, parity any, type tetrahedral }, tetrahedral { center 22, above 24, top 28, bottom 29, below 48, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 4666, 10, -3 }, { 81923, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 90641, 10, -4 }, { 38, 10, -1 }, { 4609, 10, -3 }, { 2991, 10, -3 }, { 43, 10, -1 }, { 33, 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 }, { 29061, 10, -4 }, { 107961, 10, -4 }, { 73321, 10, -4 }, { 99282, 10, -4 }, { 2, 10, 0 }, { 81962, 10, -4 }, { 2, 10, 0 }, { 116602, 10, -4 }, { 108, 10, -1 }, { 125282, 10, -4 }, { 31894, 10, -4 }, { 3588, 10, -3 }, { 4919, 10, -3 }, { 51754, 10, -4 }, { 24246, 10, -4 }, { 2681, 10, -3 }, { 49065, 10, -4 }, { 42352, 10, -4 }, { 33648, 10, -4 }, { 26936, 10, -4 }, { 5203, 10, -3 }, { 58421, 10, -4 }, { 6069, 10, -3 }, { 52221, 10, -4 }, { 64188, 10, -4 }, { 29132, 10, -4 }, { 64188, 10, -4 }, { 102604, 10, -4 }, { 29132, 10, -4 }, { 78678, 10, -4 }, { 103249, 10, -4 }, { 95278, 10, -4 }, { 14643, 10, -4 }, { 120569, 10, -4 }, { 112599, 10, -4 }, { 14643, 10, -4 }, { 90665, 10, -4 }, { 1018, 10, -2 }, { 108024, 10, -4 }, { 1142, 10, -2 }, { 122203, 10, -4 }, { 130663, 10, -4 }, { 128361, 10, -4 } }, y { { -30021, 10, -4 }, { 221, 10, -4 }, { 14979, 10, -4 }, { -10021, 10, -4 }, { -14746, 10, -4 }, { 4979, 10, -4 }, { 20857, 10, -4 }, { 20857, 10, -4 }, { 30368, 10, -4 }, { 30368, 10, -4 }, { -21, 10, -4 }, { 4979, 10, -4 }, { -15021, 10, -4 }, { -15021, 10, -4 }, { -25021, 10, -4 }, { -25021, 10, -4 }, { -9674, 10, -4 }, { -9674, 10, -4 }, { -14813, 10, -4 }, { -30368, 10, -4 }, { -30368, 10, -4 }, { -14679, 10, -4 }, { -25229, 10, -4 }, { -9713, 10, -4 }, { -14813, 10, -4 }, { -9779, 10, -4 }, { -25229, 10, -4 }, { -9646, 10, -4 }, { -24679, 10, -4 }, { -14612, 10, -4 }, { 6056, 10, -4 }, { -847, 10, -4 }, { 15488, 10, -4 }, { 23379, 10, -4 }, { 23379, 10, -4 }, { 15488, 10, -4 }, { 31657, 10, -4 }, { 36534, 10, -4 }, { 36534, 10, -4 }, { 31657, 10, -4 }, { -3121, 10, -4 }, { -39, 10, -3 }, { 8079, 10, -4 }, { 10348, 10, -4 }, { -3475, 10, -4 }, { -3475, 10, -4 }, { -36567, 10, -4 }, { -178, 10, -2 }, { -36567, 10, -4 }, { -2835, 10, -3 }, { -4948, 10, -4 }, { -4979, 10, -4 }, { -11692, 10, -4 }, { -4881, 10, -4 }, { -4912, 10, -4 }, { -2835, 10, -3 }, { -20946, 10, -4 }, { -24703, 10, -4 }, { -30879, 10, -4 }, { -24655, 10, -4 }, { -19994, 10, -4 }, { -17692, 10, -4 }, { -9231, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic }, aid1 { 11, 13, 13, 14, 14, 15, 16, 17, 18, 19, 20, 21, 22, 25 }, aid2 { 12, 15, 17, 16, 18, 20, 21, 19, 25, 23, 23, 27, 29, 27 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 567, 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 "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371F07B20004000000000000000000000000001600000003C60 80000000000000B14000001E04100000000D28C1D80432C183C00008880225525000820000250A 1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(2-methylbutyl)-10-(1-methyl-2-pyrrolidin-1-yl-ethyl)phe nothiazine-2-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(2-methylbutyl)-10-[1-(1-pyrrolidinyl)propan-2-yl]-2-phe nothiazinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(2-methylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl) phenothiazine-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(2-methylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenoth iazine-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(2-methylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenoth iazine-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(2-methylbutyl)-10-(1-methyl-2-pyrrolidino-ethyl)phenoth iazine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H33N3OS/c1-4-18(2)16-26-25(29)20-11-12-24-22(1 5-20)28(19(3)17-27-13-7-8-14-27)21-9-5-6-10-23(21)30-24/h5-6,9-12,15,18-19H,4, 7-8,13-14,16-17H2,1-3H3,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DKSVKXSFNRRRDA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 57, 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 "423.23443386" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H33N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "423.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN4CCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN4CCCC4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 609, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "423.23443386" } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }