PC-Compounds ::= { { id { id cid 70597048 }, 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 }, element { o, o, o, 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 18, 23, 28, 25, 29, 13, 14, 16, 12, 18, 43, 16, 21, 18, 24, 45, 19, 21, 10, 11, 12, 30, 13, 31, 32, 14, 33, 34, 15, 35, 36, 37, 38, 39, 40, 41, 42, 17, 19, 20, 22, 23, 44, 46, 25, 47, 25, 26, 48, 49, 27, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { double, single, single, single, single, single, single, single, single, single, single, double, 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, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 5, top 9, bottom 15, below 35, 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 }, conformers { { x { { 62887, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63465, 10, -4 }, { 7172, 10, -3 }, { 72641, 10, -4 }, { 80206, 10, -4 }, { 6358, 10, -3 }, { 63233, 10, -4 }, { 54632, 10, -4 }, { 71951, 10, -4 }, { 63118, 10, -4 }, { 54747, 10, -4 }, { 72067, 10, -4 }, { 544, 10, -2 }, { 6358, 10, -3 }, { 54641, 10, -4 }, { 71604, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 72641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 8009, 10, -3 }, { 3732, 10, -3 }, { 88692, 10, -4 }, { 88577, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 57829, 10, -4 }, { 48539, 10, -4 }, { 52444, 10, -4 }, { 74004, 10, -4 }, { 78069, 10, -4 }, { 68523, 10, -4 }, { 52694, 10, -4 }, { 4863, 10, -3 }, { 7816, 10, -3 }, { 74254, 10, -4 }, { 51363, 10, -4 }, { 48996, 10, -4 }, { 57438, 10, -4 }, { 77125, 10, -4 }, { 45981, 10, -4 }, { 85611, 10, -4 }, { 77998, 10, -4 }, { 45981, 10, -4 }, { 73997, 10, -4 }, { 77903, 10, -4 }, { 94785, 10, -4 }, { 9088, 10, -3 }, { 82377, 10, -4 }, { 88505, 10, -4 }, { 94776, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { -32522, 10, -4 }, { 27821, 10, -4 }, { 47821, 10, -4 }, { 17475, 10, -4 }, { -17623, 10, -4 }, { 32612, 10, -4 }, { -32722, 10, -4 }, { 48167, 10, -4 }, { -2524, 10, -4 }, { 2576, 10, -4 }, { 2376, 10, -4 }, { -12523, 10, -4 }, { 12575, 10, -4 }, { 12375, 10, -4 }, { -17423, 10, -4 }, { 27474, 10, -4 }, { 32821, 10, -4 }, { -27622, 10, -4 }, { 42821, 10, -4 }, { 27821, 10, -4 }, { 43029, 10, -4 }, { 47821, 10, -4 }, { 32821, 10, -4 }, { -42722, 10, -4 }, { 42821, 10, -4 }, { -47821, 10, -4 }, { -57821, 10, -4 }, { 32821, 10, -4 }, { 57821, 10, -4 }, { -5562, 10, -4 }, { 3723, 10, -4 }, { -3225, 10, -4 }, { -3475, 10, -4 }, { 3382, 10, -4 }, { -9486, 10, -4 }, { 18425, 10, -4 }, { 11569, 10, -4 }, { 11228, 10, -4 }, { 18176, 10, -4 }, { -12018, 10, -4 }, { -2046, 10, -3 }, { -22828, 10, -4 }, { -14585, 10, -4 }, { 21621, 10, -4 }, { -29684, 10, -4 }, { 4615, 10, -3 }, { 54021, 10, -4 }, { -41574, 10, -4 }, { -48523, 10, -4 }, { -48968, 10, -4 }, { -4202, 10, -3 }, { -57749, 10, -4 }, { -6402, 10, -3 }, { -57892, 10, -4 }, { 3819, 10, -3 }, { 35921, 10, -4 }, { 27451, 10, -4 }, { 57821, 10, -4 }, { 64021, 10, -4 }, { 57821, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 12, 16, 17, 17, 19, 20, 22, 23 }, aid2 { 16, 21, 19, 21, 15, 17, 19, 20, 22, 23, 25, 25 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 515, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB0000000000000000000000000000000000000003C58 80000000000000B1F000001E00100000000D2CC19E0637F6F7C81400A803266374008288293122 A001D8A03EEC988D2EA2C4F8DB84342A6ED61BCAE827B0D0130E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[1-[1-(6,7-dimethoxyquinazolin-4-yl)-4-piperidyl]ethyl]- 3-propyl-urea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[1-[1-(6,7-dimethoxy-4-quinazolinyl)-4-piperidinyl]ethyl ]-3-propylurea" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl ]-3-propylurea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl ]-3-propylurea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl ]-3-propyl-urea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[1-[1-(6,7-dimethoxyquinazolin-4-yl)-4-piperidyl]ethyl]- 3-propyl-urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H31N5O3/c1-5-8-22-21(27)25-14(2)15-6-9-26(10-7 -15)20-16-11-18(28-3)19(29-4)12-17(16)23-13-24-20/h11-15H,5-10H2,1-4H3,(H2,22, 25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RVNYFKFXODFWRZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 32, 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 "401.24268987" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H31N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "401.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCNC(=O)NC(C)C1CCN(CC1)C2=NC=NC3=CC(=C(C=C32)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCNC(=O)NC(C)C1CCN(CC1)C2=NC=NC3=CC(=C(C=C32)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 886, 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 "401.24268987" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }