PC-Compounds ::= { { id { id cid 67607558 }, 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 }, element { cl, s, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 26, 19, 24, 16, 47, 10, 11, 14, 12, 13, 15, 15, 20, 18, 19, 45, 19, 21, 22, 18, 20, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 16, 39, 40, 17, 41, 42, 18, 43, 44, 25, 23, 26, 24, 46, 27, 28, 48, 49, 50, 51, 29, 30, 52, 53, 54, 55, 30, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 2, top 7, bottom 8, below 44, 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 }, conformers { { x { { 62646, 10, -4 }, { 89757, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 81667, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 74236, 10, -4 }, { 91448, 10, -4 }, { 76315, 10, -4 }, { 96448, 10, -4 }, { 89282, 10, -4 }, { 64725, 10, -4 }, { 68883, 10, -4 }, { 85825, 10, -4 }, { 57294, 10, -4 }, { 59373, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 57932, 10, -4 }, { 80946, 10, -4 }, { 66592, 10, -4 }, { 9397, 10, -3 }, { 2, 10, 0 }, { 102615, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 70172, 10, -4 }, { 87741, 10, -4 }, { 91722, 10, -4 }, { 83909, 10, -4 }, { 51397, 10, -4 }, { 54765, 10, -4 } }, y { { 2281, 10, -3 }, { 14978, 10, -4 }, { -45955, 10, -4 }, { -25955, 10, -4 }, { -15955, 10, -4 }, { -15955, 10, -4 }, { 14045, 10, -4 }, { 28991, 10, -4 }, { -955, 10, -4 }, { -30955, 10, -4 }, { -15955, 10, -4 }, { -25955, 10, -4 }, { -10955, 10, -4 }, { -30955, 10, -4 }, { -10955, 10, -4 }, { -40955, 10, -4 }, { -955, 10, -4 }, { 4045, 10, -4 }, { 19045, 10, -4 }, { -10955, 10, -4 }, { 35682, 10, -4 }, { 3107, 10, -3 }, { 45463, 10, -4 }, { 22409, 10, -4 }, { -15955, 10, -4 }, { 32592, 10, -4 }, { 52155, 10, -4 }, { 48553, 10, -4 }, { 39283, 10, -4 }, { 49065, 10, -4 }, { -35704, 10, -4 }, { -35704, 10, -4 }, { -10129, 10, -4 }, { -17031, 10, -4 }, { -31781, 10, -4 }, { -24878, 10, -4 }, { -6205, 10, -4 }, { -6205, 10, -4 }, { -25129, 10, -4 }, { -32031, 10, -4 }, { -46781, 10, -4 }, { -39878, 10, -4 }, { 2145, 10, -4 }, { 12854, 10, -4 }, { 17145, 10, -4 }, { 36734, 10, -4 }, { -52155, 10, -4 }, { 21761, 10, -4 }, { -21324, 10, -4 }, { -19055, 10, -4 }, { -10585, 10, -4 }, { 58219, 10, -4 }, { 42657, 10, -4 }, { 50469, 10, -4 }, { 5445, 10, -3 }, { 37367, 10, -4 }, { 53213, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 9, 9, 15, 17, 19, 21, 21, 23, 26, 27, 29 }, aid2 { 15, 20, 18, 20, 17, 18, 7, 23, 26, 27, 29, 30, 30 } } } } } }, 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 { 578, 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 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { 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 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 "2021.05.07" }, value binary '00000371E07BA0004400000000000000000000000001000000003C58 8000000000000001C000001E06100800000C0AE5DB26B3F097C81208A002266664008280296107 A00998A03866988A7822C1DBD1D42408689002D8C8271080000E00000020000200100000004000 040020000000000000'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 "2-[4-[6-[[3-(2-chloro-6-methyl-phenyl)-2H-thiazol-2-yl]ami no]-2-methyl-pyrimidin-4-yl]piperazin-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 "2021.05.07" }, value sval "2-[4-[6-[[3-(2-chloro-6-methylphenyl)-2H-thiazol-2-yl]amin o]-2-methyl-4-pyrimidinyl]-1-piperazinyl]ethanol" }, { 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 "2-[4-[6-[[3-(2-chloro-6-methylphenyl)-2H-1,3-thiazo l-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol" }, { 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 "2-[4-[6-[[3-(2-chloro-6-methylphenyl)-2H-1,3-thiazol-2-yl] amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol" }, { 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 "2-[4-[6-[[3-(2-chloranyl-6-methyl-phenyl)-2H-1,3-thiazol-2 -yl]amino]-2-methyl-pyrimidin-4-yl]piperazin-1-yl]ethanol" }, { 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 "2-[4-[6-[[3-(2-chloro-6-methyl-phenyl)-4-thiazolin-2-yl]am ino]-2-methyl-pyrimidin-4-yl]piperazino]ethanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H27ClN6OS/c1-15-4-3-5-17(22)20(15)28-11-13-30- 21(28)25-18-14-19(24-16(2)23-18)27-8-6-26(7-9-27)10-12-29/h3-5,11,13-14,21,29H ,6-10,12H2,1-2H3,(H,23,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZAIQNCBSJCWTDR-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.1655584" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H27ClN6OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)Cl)N2C=CSC2NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)Cl)N2C=CSC2NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 931, 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 "446.1655584" } }, count { heavy-atom 30, 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 } } }