PC-Compounds ::= { { id { id cid 645320 }, 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 }, element { cl, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 19, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32 }, aid2 { 30, 16, 20, 8, 9, 12, 13, 14, 16, 19, 20, 48, 16, 27, 49, 10, 33, 34, 11, 35, 36, 11, 37, 38, 39, 40, 13, 41, 42, 43, 44, 15, 45, 46, 18, 20, 18, 19, 21, 47, 22, 23, 25, 24, 26, 24, 50, 51, 52, 53, 54, 55, 56, 57, 28, 29, 30, 58, 31, 59, 32, 32, 60, 61 }, order { 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, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 60, 61 }, conformers { { x { { 107282, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 45615, 10, -4 }, { 37525, 10, -4 }, { 35834, 10, -4 }, { 30834, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 29176, 10, -4 }, { 29176, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 51815, 10, -4 }, { 46263, 10, -4 }, { 32509, 10, -4 }, { 40625, 10, -4 }, { 3775, 10, -3 }, { 3017, 10, -3 }, { 25818, 10, -4 }, { 26685, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 67272, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 35376, 10, -4 }, { 29248, 10, -4 }, { 22977, 10, -4 }, { 22977, 10, -4 }, { 29248, 10, -4 }, { 35376, 10, -4 }, { 89962, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 } }, y { { 17673, 10, -4 }, { 2673, 10, -4 }, { -27327, 10, -4 }, { 22673, 10, -4 }, { 2673, 10, -4 }, { -27327, 10, -4 }, { 17673, 10, -4 }, { 32618, 10, -4 }, { 18606, 10, -4 }, { 34697, 10, -4 }, { 26037, 10, -4 }, { 17673, 10, -4 }, { 7673, 10, -4 }, { -7327, 10, -4 }, { -12327, 10, -4 }, { 7673, 10, -4 }, { -12327, 10, -4 }, { -7327, 10, -4 }, { -22327, 10, -4 }, { -22327, 10, -4 }, { -698, 10, -3 }, { -27674, 10, -4 }, { -12119, 10, -4 }, { -22535, 10, -4 }, { 3019, 10, -4 }, { -37673, 10, -4 }, { 22673, 10, -4 }, { 17673, 10, -4 }, { 32673, 10, -4 }, { 22673, 10, -4 }, { 37673, 10, -4 }, { 32673, 10, -4 }, { 32618, 10, -4 }, { 38784, 10, -4 }, { 14961, 10, -4 }, { 13236, 10, -4 }, { 40594, 10, -4 }, { 37219, 10, -4 }, { 29681, 10, -4 }, { 2143, 10, -3 }, { 16596, 10, -4 }, { 23499, 10, -4 }, { 875, 10, -3 }, { 1847, 10, -4 }, { -13153, 10, -4 }, { -625, 10, -3 }, { -1127, 10, -4 }, { -33527, 10, -4 }, { 20773, 10, -4 }, { -8998, 10, -4 }, { -25656, 10, -4 }, { 2947, 10, -4 }, { 9218, 10, -4 }, { 3091, 10, -4 }, { -37745, 10, -4 }, { -43873, 10, -4 }, { -37601, 10, -4 }, { 11473, 10, -4 }, { 35773, 10, -4 }, { 43873, 10, -4 }, { 35773, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 15, 15, 17, 17, 17, 19, 21, 22, 23, 27, 27, 28, 29, 30, 31 }, aid2 { 19, 20, 18, 20, 18, 19, 21, 22, 23, 24, 24, 28, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 708, 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 3 }, { 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 '00000371E07BB0000400000000000000000000000001600000003060 80000000000000814000001E02100000000C0AC1982433C083C000008802255250008200002107 000888010866C888602AC1D391942008689602C8C9A71080C00EC0000240021200008000048004 240000000000000000'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 "3-(3-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl )methyl]-1-(2-pyrrolidin-1-ylethyl)urea" }, { 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 "3-(3-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl )methyl]-1-[2-(1-pyrrolidinyl)ethyl]urea" }, { 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 "3-(3-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinol in-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea" }, { 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 "3-(3-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl )methyl]-1-(2-pyrrolidin-1-ylethyl)urea" }, { 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 "3-(3-chlorophenyl)-1-[(5,8-dimethyl-2-oxidanylidene-1H-qui nolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea" }, { 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 "3-(3-chlorophenyl)-1-[(2-keto-5,8-dimethyl-1H-quinolin-3-y l)methyl]-1-(2-pyrrolidinoethyl)urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H29ClN4O2/c1-17-8-9-18(2)23-22(17)14-19(24(31) 28-23)16-30(13-12-29-10-3-4-11-29)25(32)27-21-7-5-6-20(26)15-21/h5-9,14-15H,3- 4,10-13,16H2,1-2H3,(H,27,32)(H,28,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BHOZGIVBPGYNJN-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 { 39, 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 "452.1979039" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H29ClN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "453.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CCN3CCCC3)C(=O)NC4=CC(=CC=C 4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CCN3CCCC3)C(=O)NC4=CC(=CC=C 4)Cl" }, { 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 { 647, 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 "452.1979039" } }, count { heavy-atom 32, 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 } } }