PC-Compounds ::= { { id { id cid 69038830 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 23, 23, 23, 24, 25, 25, 25, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 14, 16, 17, 25, 12, 13, 15, 19, 24, 22, 26, 50, 22, 24, 23, 26, 26, 61, 62, 10, 11, 14, 34, 12, 35, 36, 13, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 17, 18, 21, 19, 48, 20, 21, 22, 49, 27, 28, 51, 52, 53, 54, 55, 29, 30, 56, 57, 58, 31, 59, 32, 60, 33, 63, 33, 64, 65 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, 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, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 23, above 7, top 27, bottom 28, below 51, parity clockwise, 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 }, conformers { { x { { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 89561, 10, -4 }, { 89446, 10, -4 }, { 98622, 10, -4 }, { 97932, 10, -4 }, { 106765, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89561, 10, -4 }, { 106534, 10, -4 }, { 98622, 10, -4 }, { 54641, 10, -4 }, { 98047, 10, -4 }, { 106418, 10, -4 }, { 115251, 10, -4 }, { 11502, 10, -3 }, { 977, 10, -2 }, { 114904, 10, -4 }, { 97585, 10, -4 }, { 106187, 10, -4 }, { 45981, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 84041, 10, -4 }, { 106605, 10, -4 }, { 103979, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 118289, 10, -4 }, { 120656, 10, -4 }, { 112213, 10, -4 }, { 120425, 10, -4 }, { 92367, 10, -4 }, { 112098, 10, -4 }, { 106837, 10, -4 }, { 120237, 10, -4 }, { 9218, 10, -3 }, { 106115, 10, -4 } }, y { { 25271, 10, -4 }, { 5271, 10, -4 }, { 50271, 10, -4 }, { 25618, 10, -4 }, { -5074, 10, -4 }, { 10063, 10, -4 }, { -20174, 10, -4 }, { -5275, 10, -4 }, { 40271, 10, -4 }, { 35271, 10, -4 }, { 50271, 10, -4 }, { 40271, 10, -4 }, { 55271, 10, -4 }, { 35271, 10, -4 }, { 55271, 10, -4 }, { 20271, 10, -4 }, { 10271, 10, -4 }, { 25271, 10, -4 }, { 20271, 10, -4 }, { 10271, 10, -4 }, { 5271, 10, -4 }, { 4925, 10, -4 }, { -25273, 10, -4 }, { 2048, 10, -3 }, { -4729, 10, -4 }, { -10174, 10, -4 }, { -35273, 10, -4 }, { -20374, 10, -4 }, { -40373, 10, -4 }, { -40172, 10, -4 }, { -50372, 10, -4 }, { -50172, 10, -4 }, { -55271, 10, -4 }, { 34071, 10, -4 }, { 30522, 10, -4 }, { 30522, 10, -4 }, { 49195, 10, -4 }, { 56098, 10, -4 }, { 41348, 10, -4 }, { 34445, 10, -4 }, { 60021, 10, -4 }, { 60021, 10, -4 }, { 34195, 10, -4 }, { 41098, 10, -4 }, { 60641, 10, -4 }, { 58371, 10, -4 }, { 49902, 10, -4 }, { 31471, 10, -4 }, { -929, 10, -4 }, { -8112, 10, -4 }, { -19074, 10, -4 }, { 236, 10, -2 }, { -4729, 10, -4 }, { -10929, 10, -4 }, { -4729, 10, -4 }, { -25779, 10, -4 }, { -17336, 10, -4 }, { -14969, 10, -4 }, { -37335, 10, -4 }, { -3701, 10, -3 }, { -8437, 10, -4 }, { 925, 10, -4 }, { -53534, 10, -4 }, { -53209, 10, -4 }, { -61471, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 16, 16, 17, 18, 19, 20, 20, 23, 27, 27, 29, 30, 31, 32 }, aid2 { 19, 24, 22, 24, 17, 18, 21, 19, 20, 21, 22, 7, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 62, 10, 1 } }, { 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 6 }, { 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 2 }, { 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 8 }, { 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 '00000371F07BB0000000000000000000000000000000000000003C78 81000000000000B1F400001E00100000000D2CE19E0637F6F7C81400A003266364008288293122 A009D8203EEC988D2EA2C4F9DB863C2AEEC01BCAE827B0D0930E20400102000240004080020400 048000000000000000'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 "1-[6-methoxy-7-[(1-methyl-4-piperidyl)methoxy]quinazolin-4 -yl]-2-[(1R)-1-phenylethyl]guanidine" }, { 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 "1-[6-methoxy-7-[(1-methyl-4-piperidinyl)methoxy]-4-quinazo linyl]-2-[(1R)-1-phenylethyl]guanidine" }, { 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 "1-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin -4-yl]-2-[(1R)-1-phenylethyl]guanidine" }, { 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 "1-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin -4-yl]-2-[(1R)-1-phenylethyl]guanidine" }, { 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 "1-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin -4-yl]-2-[(1R)-1-phenylethyl]guanidine" }, { 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 "1-[6-methoxy-7-[(1-methyl-4-piperidyl)methoxy]quinazolin-4 -yl]-2-[(1R)-1-phenylethyl]guanidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H32N6O2/c1-17(19-7-5-4-6-8-19)29-25(26)30-24-2 0-13-22(32-3)23(14-21(20)27-16-28-24)33-15-18-9-11-31(2)12-10-18/h4-8,13-14,16 -18H,9-12,15H2,1-3H3,(H3,26,27,28,29,30)/t17-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ILUKKXFGIJWRSI-QGZVFWFLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "448.25867428" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H32N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "448.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C1=CC=CC=C1)N=C(N)NC2=NC=NC3=CC(=C(C=C32)OC)OCC4CCN(CC4 )C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[C@H](C1=CC=CC=C1)N=C(N)NC2=NC=NC3=CC(=C(C=C32)OC)OCC4CCN (CC4)C" }, { 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 { 979, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "448.25867428" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }