PC-Compounds ::= { { id { id cid 70953568 }, 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, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94 }, element { o, o, o, n, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 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, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33, 34, 36, 36, 36, 37, 37, 38, 38, 38, 40, 40, 40, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45 }, aid2 { 22, 33, 34, 44, 35, 45, 16, 17, 18, 13, 20, 57, 21, 30, 31, 20, 29, 26, 29, 29, 36, 71, 37, 42, 43, 39, 40, 80, 39, 41, 14, 15, 46, 16, 47, 48, 17, 49, 50, 51, 52, 53, 54, 19, 55, 56, 21, 22, 23, 24, 25, 26, 28, 27, 58, 27, 59, 32, 60, 34, 61, 62, 63, 64, 65, 66, 67, 35, 68, 37, 69, 70, 35, 38, 72, 73, 74, 75, 39, 76, 77, 41, 78, 79, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, 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, single, double, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, 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, single, 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, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94 }, conformers { { x { { 81301, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 115942, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 81871, 10, -4 }, { 98052, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 107282, 10, -4 }, { 89962, 10, -4 }, { 5532, 10, -3 }, { 107282, 10, -4 }, { 89962, 10, -4 }, { 5532, 10, -3 }, { 98622, 10, -4 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 124602, 10, -4 }, { 115942, 10, -4 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 84962, 10, -4 }, { 94962, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 72641, 10, -4 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 66535, 10, -4 }, { 7052, 10, -3 }, { 96067, 10, -4 }, { 92082, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 104728, 10, -4 }, { 100742, 10, -4 }, { 58611, 10, -4 }, { 112651, 10, -4 }, { 84592, 10, -4 }, { 98622, 10, -4 }, { 46453, 10, -4 }, { 121502, 10, -4 }, { 129972, 10, -4 }, { 127703, 10, -4 }, { 122142, 10, -4 }, { 115942, 10, -4 }, { 109742, 10, -4 }, { 46453, 10, -4 }, { 7052, 10, -3 }, { 66535, 10, -4 }, { 86671, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 8561, 10, -3 }, { 78897, 10, -4 }, { 75975, 10, -4 }, { 101026, 10, -4 }, { 94313, 10, -4 }, { 57781, 10, -4 }, { 63981, 10, -4 }, { 70181, 10, -4 }, { 58421, 10, -4 }, { 49951, 10, -4 }, { 5222, 10, -3 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 } }, y { { -35194, 10, -4 }, { 4564, 10, -4 }, { 25047, 10, -4 }, { -20194, 10, -4 }, { -5194, 10, -4 }, { -35194, 10, -4 }, { 9806, 10, -4 }, { 24806, 10, -4 }, { 24806, 10, -4 }, { -55194, 10, -4 }, { 55684, 10, -4 }, { 55684, 10, -4 }, { -10194, 10, -4 }, { -5194, 10, -4 }, { -20194, 10, -4 }, { -10194, 10, -4 }, { -25194, 10, -4 }, { -25194, 10, -4 }, { -35194, 10, -4 }, { 4806, 10, -4 }, { -40194, 10, -4 }, { -40194, 10, -4 }, { 9806, 10, -4 }, { -50194, 10, -4 }, { -50194, 10, -4 }, { 19806, 10, -4 }, { -55194, 10, -4 }, { 4459, 10, -4 }, { 19806, 10, -4 }, { -40194, 10, -4 }, { -25194, 10, -4 }, { 25152, 10, -4 }, { -40194, 10, -4 }, { 9598, 10, -4 }, { 20014, 10, -4 }, { 34806, 10, -4 }, { -50194, 10, -4 }, { 39806, 10, -4 }, { 49806, 10, -4 }, { 65194, 10, -4 }, { 65194, 10, -4 }, { -65194, 10, -4 }, { -50194, 10, -4 }, { 9531, 10, -4 }, { 35047, 10, -4 }, { -3994, 10, -4 }, { -445, 10, -4 }, { -445, 10, -4 }, { -19118, 10, -4 }, { -2602, 10, -3 }, { -11271, 10, -4 }, { -4368, 10, -4 }, { -29944, 10, -4 }, { -29944, 10, -4 }, { -26271, 10, -4 }, { -19368, 10, -4 }, { -8294, 10, -4 }, { -53294, 10, -4 }, { -53294, 10, -4 }, { -61394, 10, -4 }, { -174, 10, -3 }, { -45564, 10, -4 }, { -43294, 10, -4 }, { -34825, 10, -4 }, { -25194, 10, -4 }, { -18994, 10, -4 }, { -25194, 10, -4 }, { 31352, 10, -4 }, { -34368, 10, -4 }, { -41271, 10, -4 }, { 21706, 10, -4 }, { 40632, 10, -4 }, { 33729, 10, -4 }, { -5602, 10, -3 }, { -49118, 10, -4 }, { 3398, 10, -3 }, { 40882, 10, -4 }, { 7136, 10, -3 }, { 66483, 10, -4 }, { 53768, 10, -4 }, { 66483, 10, -4 }, { 7136, 10, -3 }, { -65194, 10, -4 }, { -71394, 10, -4 }, { -65194, 10, -4 }, { -44825, 10, -4 }, { -47094, 10, -4 }, { -55564, 10, -4 }, { 14912, 10, -4 }, { 1261, 10, -3 }, { 415, 10, -3 }, { 35023, 10, -4 }, { 41247, 10, -4 }, { 35071, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 19, 19, 20, 21, 22, 23, 23, 24, 25, 26, 28, 32, 34 }, aid2 { 20, 29, 26, 29, 21, 22, 23, 24, 25, 26, 28, 27, 27, 32, 34, 35, 35 } } } } } }, 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 { 903, 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 11 }, { 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 15 }, { 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 '00000371F07FF0000000000000000000000000000001000000003C78 81000000000000B1F400001E00100000000C2CE19E0633F6F7C81400A003266264008288292122 A00998A03EEC988F6EA2C4F9DB973C2AEED01BDAE827B0D0330E20400102000A40004080020400 148000000000000000'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 "N2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-N4-[1-[[2-(dime thylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-piperidyl]-6,7-dimethox y-quinazoline-2,4-diamine" }, { 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 "N2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-N4-[1-[[2-(dime thylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-piperidinyl]-6,7-dimeth oxyquinazoline-2,4-diamine" }, { 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-N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]- 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]pip eridin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine" }, { 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-N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-4-N-[1-[[2-(di methylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dime thoxyquinazoline-2,4-diamine" }, { 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 "N2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-N4-[1-[[2-(dime thylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimeth oxy-quinazoline-2,4-diamine" }, { 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-[2-(dimethylamino)ethoxy]-2-[[4-[[2-[2-(2-imidazolin-2- yl)ethylamino]-6,7-dimethoxy-quinazolin-4-yl]amino]piperidino]methyl]phenyl]-d imethyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C33H49N9O3/c1-40(2)18-19-45-28-9-7-8-27(41(3)4)25 (28)22-42-16-11-23(12-17-42)37-32-24-20-29(43-5)30(44-6)21-26(24)38-33(39-32)3 6-13-10-31-34-14-15-35-31/h7-9,20-21,23H,10-19,22H2,1-6H3,(H,34,35)(H2,36,37,3 8,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QRTMXGRCZFTIMA-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 { 33, 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 "619.39583646" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H49N9O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "619.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CCOC1=CC=CC(=C1CN2CCC(CC2)NC3=NC(=NC4=CC(=C(C=C43)OC) OC)NCCC5=NCCN5)N(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CCOC1=CC=CC(=C1CN2CCC(CC2)NC3=NC(=NC4=CC(=C(C=C43)OC) OC)NCCC5=NCCN5)N(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 112, 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 "619.39583646" } }, count { heavy-atom 45, 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 } } }