PC-Compounds ::= { { id { id cid 72201041 }, 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 }, element { o, o, o, o, n, 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, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 33, 33, 34, 34, 35, 35, 36, 37 }, aid2 { 17, 18, 25, 26, 32, 66, 67, 13, 14, 19, 19, 20, 19, 21, 20, 22, 23, 20, 21, 31, 32, 60, 32, 33, 61, 36, 37, 15, 17, 38, 16, 18, 39, 16, 40, 41, 42, 43, 44, 45, 46, 47, 24, 25, 48, 49, 26, 50, 51, 27, 28, 52, 53, 54, 55, 29, 56, 30, 57, 31, 58, 31, 59, 34, 35, 36, 62, 37, 63, 64, 65 }, order { single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, 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, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 15, bottom 17, below 38, parity any, type tetrahedral }, tetrahedral { center 14, above 5, top 16, bottom 18, below 39, 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, 64, 65, 66, 67 }, conformers { { x { { 85477, 10, -4 }, { 1112, 10, -2 }, { 412, 10, -2 }, { 64248, 10, -4 }, { 1012, 10, -2 }, { 1012, 10, -2 }, { 862, 10, -2 }, { 1012, 10, -2 }, { 862, 10, -2 }, { 412, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 105978, 10, -4 }, { 108566, 10, -4 }, { 119967, 10, -4 }, { 122556, 10, -4 }, { 93768, 10, -4 }, { 88234, 10, -4 }, { 962, 10, -2 }, { 962, 10, -2 }, { 812, 10, -2 }, { 962, 10, -2 }, { 1112, 10, -2 }, { 712, 10, -2 }, { 1012, 10, -2 }, { 1162, 10, -2 }, { 662, 10, -2 }, { 662, 10, -2 }, { 562, 10, -2 }, { 562, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 262, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 106806, 10, -4 }, { 11226, 10, -3 }, { 118018, 10, -4 }, { 125907, 10, -4 }, { 128495, 10, -4 }, { 124505, 10, -4 }, { 89709, 10, -4 }, { 97934, 10, -4 }, { 88183, 10, -4 }, { 82091, 10, -4 }, { 9145, 10, -3 }, { 9145, 10, -3 }, { 110123, 10, -4 }, { 117026, 10, -4 }, { 102277, 10, -4 }, { 95374, 10, -4 }, { 120949, 10, -4 }, { 120949, 10, -4 }, { 693, 10, -2 }, { 693, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 }, { 381, 10, -2 }, { 231, 10, -2 }, { 81, 10, -2 }, { 324, 10, -2 }, { 0, 10, 0 }, { 243, 10, -2 }, { 69617, 10, -4 }, { 58878, 10, -4 } }, y { { 37575, 10, -4 }, { 112087, 10, -4 }, { 94766, 10, -4 }, { 0, 10, 0 }, { 60125, 10, -4 }, { 77446, 10, -4 }, { 68785, 10, -4 }, { 94766, 10, -4 }, { 86106, 10, -4 }, { 77446, 10, -4 }, { 86106, 10, -4 }, { 112087, 10, -4 }, { 4064, 10, -3 }, { 50299, 10, -4 }, { 35551, 10, -4 }, { 45211, 10, -4 }, { 31983, 10, -4 }, { 47188, 10, -4 }, { 68785, 10, -4 }, { 86106, 10, -4 }, { 77446, 10, -4 }, { 103426, 10, -4 }, { 94766, 10, -4 }, { 77446, 10, -4 }, { 112087, 10, -4 }, { 103426, 10, -4 }, { 86106, 10, -4 }, { 68785, 10, -4 }, { 86106, 10, -4 }, { 68785, 10, -4 }, { 77446, 10, -4 }, { 86106, 10, -4 }, { 94766, 10, -4 }, { 94766, 10, -4 }, { 103426, 10, -4 }, { 103426, 10, -4 }, { 112087, 10, -4 }, { 34495, 10, -4 }, { 55279, 10, -4 }, { 29666, 10, -4 }, { 33774, 10, -4 }, { 43433, 10, -4 }, { 51096, 10, -4 }, { 27296, 10, -4 }, { 27392, 10, -4 }, { 53387, 10, -4 }, { 48025, 10, -4 }, { 107412, 10, -4 }, { 99441, 10, -4 }, { 8866, 10, -3 }, { 92646, 10, -4 }, { 118192, 10, -4 }, { 114207, 10, -4 }, { 99441, 10, -4 }, { 107412, 10, -4 }, { 91475, 10, -4 }, { 63416, 10, -4 }, { 91475, 10, -4 }, { 63416, 10, -4 }, { 72076, 10, -4 }, { 80736, 10, -4 }, { 89397, 10, -4 }, { 103426, 10, -4 }, { 103426, 10, -4 }, { 117456, 10, -4 }, { 31, 10, -2 }, { 31, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 9, 9, 12, 12, 13, 14, 24, 24, 27, 28, 29, 30, 33, 33, 34, 35 }, aid2 { 19, 20, 19, 21, 20, 21, 36, 37, 15, 16, 27, 28, 29, 30, 31, 31, 34, 35, 36, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 714, 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 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 5 }, { 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 '00000371E07BF8000000000000000000000000000001600000003C58 B162048000000001F000001E00100800000C28E19B063DD097C81400A802366774008280293102 A009D8203864988A28E2C0D9D18724086C9402D8C82790D0030E08000000000000001000000000 000000000000000000'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 "1-[4-[4-morpholino-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl) -1,3,5-triazin-2-yl]phenyl]-3-(4-pyridyl)urea;hydrate" }, { 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 "1-[4-[4-(4-morpholinyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan- 8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea;hydrate" }, { 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 "1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8 -yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea;hydrate" }, { 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 "1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8 -yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea;hydrate" }, { 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 "1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8 -yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-yl-urea;hydrate" }, { 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 "1-[4-[4-morpholino-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl) -s-triazin-2-yl]phenyl]-3-(4-pyridyl)urea;hydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H28N8O3.H2O/c34-25(28-19-7-9-26-10-8-19)27-18- 3-1-17(2-4-18)22-29-23(32-11-13-35-14-12-32)31-24(30-22)33-20-5-6-21(33)16-36- 15-20;/h1-4,7-10,20-21H,5-6,11-16H2,(H2,26,27,28,34);1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BOLNDIDVFDIMCQ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "506.23900147" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H30N8O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "506.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2COCC1N2C3=NC(=NC(=N3)N4CCOCC4)C5=CC=C(C=C5)NC(=O)NC6= CC=NC=C6.O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2COCC1N2C3=NC(=NC(=N3)N4CCOCC4)C5=CC=C(C=C5)NC(=O)NC6= CC=NC=C6.O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 119, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "506.23900147" } }, count { heavy-atom 37, 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 2, tautomers -1 } } }