PC-Compounds ::= { { id { id cid 123596 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, element { s, o, o, o, o, n, 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, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 32, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39, 40, 40, 41, 42, 42, 42 }, aid2 { 3, 4, 5, 42, 25, 77, 13, 14, 17, 15, 16, 18, 25, 26, 60, 28, 33, 64, 33, 34, 33, 37, 39, 41, 15, 43, 44, 16, 45, 46, 47, 48, 49, 50, 19, 51, 52, 53, 54, 55, 20, 21, 22, 56, 23, 57, 24, 58, 24, 59, 25, 27, 29, 28, 61, 30, 31, 62, 31, 32, 63, 65, 66, 67, 35, 36, 38, 39, 37, 68, 69, 40, 70, 71, 41, 72, 73, 74, 75, 76 }, order { single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 123447, 10, -4 }, { 58067, 10, -4 }, { 132107, 10, -4 }, { 118447, 10, -4 }, { 128447, 10, -4 }, { 14766, 10, -4 }, { 14766, 10, -4 }, { 49407, 10, -4 }, { 66728, 10, -4 }, { 49407, 10, -4 }, { 58067, 10, -4 }, { 14766, 10, -4 }, { 6106, 10, -4 }, { 23426, 10, -4 }, { 6106, 10, -4 }, { 23426, 10, -4 }, { 14766, 10, -4 }, { 14766, 10, -4 }, { 23426, 10, -4 }, { 32087, 10, -4 }, { 23426, 10, -4 }, { 40747, 10, -4 }, { 32087, 10, -4 }, { 40747, 10, -4 }, { 49407, 10, -4 }, { 58067, 10, -4 }, { 58067, 10, -4 }, { 66728, 10, -4 }, { 66728, 10, -4 }, { 75388, 10, -4 }, { 75388, 10, -4 }, { 84048, 10, -4 }, { 58067, 10, -4 }, { 40747, 10, -4 }, { 32087, 10, -4 }, { 40747, 10, -4 }, { 49407, 10, -4 }, { 32087, 10, -4 }, { 23426, 10, -4 }, { 23426, 10, -4 }, { 14766, 10, -4 }, { 114787, 10, -4 }, { 3985, 10, -4 }, { 0, 10, 0 }, { 29532, 10, -4 }, { 25547, 10, -4 }, { 0, 10, 0 }, { 3985, 10, -4 }, { 25547, 10, -4 }, { 29532, 10, -4 }, { 12646, 10, -4 }, { 866, 10, -3 }, { 8566, 10, -4 }, { 14766, 10, -4 }, { 20966, 10, -4 }, { 32087, 10, -4 }, { 18057, 10, -4 }, { 46116, 10, -4 }, { 32087, 10, -4 }, { 44038, 10, -4 }, { 52698, 10, -4 }, { 66728, 10, -4 }, { 80757, 10, -4 }, { 72097, 10, -4 }, { 87148, 10, -4 }, { 89418, 10, -4 }, { 80948, 10, -4 }, { 35378, 10, -4 }, { 49407, 10, -4 }, { 37456, 10, -4 }, { 23426, 10, -4 }, { 23426, 10, -4 }, { 9397, 10, -4 }, { 111687, 10, -4 }, { 109417, 10, -4 }, { 117887, 10, -4 }, { 137477, 10, -4 } }, y { { 67055, 10, -4 }, { 612, 10, -2 }, { 72055, 10, -4 }, { 75715, 10, -4 }, { 58394, 10, -4 }, { 362, 10, -2 }, { 162, 10, -2 }, { 762, 10, -2 }, { 1062, 10, -2 }, { 1062, 10, -2 }, { 1212, 10, -2 }, { 1062, 10, -2 }, { 312, 10, -2 }, { 312, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 462, 10, -2 }, { 62, 10, -2 }, { 512, 10, -2 }, { 462, 10, -2 }, { 612, 10, -2 }, { 512, 10, -2 }, { 662, 10, -2 }, { 612, 10, -2 }, { 662, 10, -2 }, { 812, 10, -2 }, { 912, 10, -2 }, { 962, 10, -2 }, { 762, 10, -2 }, { 912, 10, -2 }, { 812, 10, -2 }, { 962, 10, -2 }, { 1112, 10, -2 }, { 1112, 10, -2 }, { 1062, 10, -2 }, { 1212, 10, -2 }, { 1262, 10, -2 }, { 962, 10, -2 }, { 1112, 10, -2 }, { 912, 10, -2 }, { 962, 10, -2 }, { 62055, 10, -4 }, { 37026, 10, -4 }, { 30123, 10, -4 }, { 30123, 10, -4 }, { 37026, 10, -4 }, { 22277, 10, -4 }, { 15374, 10, -4 }, { 15374, 10, -4 }, { 22277, 10, -4 }, { 52026, 10, -4 }, { 45123, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 4, 10, 0 }, { 643, 10, -2 }, { 481, 10, -2 }, { 724, 10, -2 }, { 793, 10, -2 }, { 943, 10, -2 }, { 7, 10, 0 }, { 781, 10, -2 }, { 1093, 10, -2 }, { 90831, 10, -4 }, { 993, 10, -2 }, { 101569, 10, -4 }, { 1243, 10, -2 }, { 1324, 10, -2 }, { 931, 10, -2 }, { 1174, 10, -2 }, { 85, 10, -1 }, { 931, 10, -2 }, { 67424, 10, -4 }, { 58955, 10, -4 }, { 56685, 10, -4 }, { 68955, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 12, 19, 19, 20, 21, 22, 23, 26, 26, 27, 28, 29, 30, 34, 35, 35, 36, 38, 40 }, aid2 { 33, 34, 33, 37, 39, 41, 20, 21, 22, 23, 24, 24, 27, 29, 28, 30, 31, 31, 36, 38, 39, 37, 40, 41 } } } } } }, 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 { 799, 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 10 }, { 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 3 }, { 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 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 "2021.10.14" }, value binary '00000371F07BB8004000000000000000000000000000000000003C78 B102000000000001F400001E04100800000C08C19E04BFD097C81082A803357774708280293502 A009D8213864D88868F2C0DDD1942508689402C8C9A71888008E48000000040200009000000008 040000000000000000'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 "methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidi n-2-yl]amino]phenyl]benzamide" }, { 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 "methanesulfonic acid;4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyr imidinyl]amino]phenyl]benzamide" }, { 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 "methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl pyrimidin-2-yl)amino]phenyl]benzamide" }, { 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 "methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimid in-2-yl)amino]phenyl]benzamide" }, { 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 "methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimid in-2-yl)amino]phenyl]benzamide" }, { 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 "mesylic acid;4-[(4-methylpiperazino)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2- yl]amino]phenyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C29H31N7O.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31- 13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)1 5-17-36;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1H3,(H,2 ,3,4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YLMAHDNUQAMNNX-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "589.24712380" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H35N7O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "589.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(= N4)C5=CN=CC=C5.CS(=O)(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(= N4)C5=CN=CC=C5.CS(=O)(=O)O" }, { 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 { 149, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "589.24712380" } }, count { heavy-atom 42, 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 2, tautomers -1 } } }