PC-Compounds ::= { { id { id cid 75043910 }, 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 }, element { o, o, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 29, 30 }, aid2 { 22, 61, 29, 62, 8, 10, 13, 24, 27, 6, 7, 9, 31, 8, 11, 32, 10, 33, 34, 35, 36, 12, 37, 38, 39, 40, 14, 41, 42, 15, 43, 44, 16, 45, 46, 47, 48, 49, 17, 50, 51, 18, 19, 20, 21, 22, 52, 23, 53, 24, 25, 27, 54, 26, 26, 55, 28, 29, 56, 57, 58, 30, 59, 30, 60 }, order { 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, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 31, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 8, bottom 11, below 32, 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 }, conformers { { x { { 12004, 10, -3 }, { 25369, 10, -4 }, { 94466, 10, -4 }, { 6029, 10, -3 }, { 77262, 10, -4 }, { 77146, 10, -4 }, { 8598, 10, -3 }, { 85748, 10, -4 }, { 6866, 10, -3 }, { 94581, 10, -4 }, { 68429, 10, -4 }, { 68776, 10, -4 }, { 103068, 10, -4 }, { 68313, 10, -4 }, { 60174, 10, -4 }, { 102952, 10, -4 }, { 6029, 10, -3 }, { 111554, 10, -4 }, { 94234, 10, -4 }, { 5135, 10, -3 }, { 6935, 10, -3 }, { 111438, 10, -4 }, { 94119, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 102721, 10, -4 }, { 6935, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 77334, 10, -4 }, { 77075, 10, -4 }, { 82049, 10, -4 }, { 90019, 10, -4 }, { 89678, 10, -4 }, { 81708, 10, -4 }, { 66472, 10, -4 }, { 62567, 10, -4 }, { 96769, 10, -4 }, { 100674, 10, -4 }, { 62311, 10, -4 }, { 66376, 10, -4 }, { 70964, 10, -4 }, { 74869, 10, -4 }, { 105255, 10, -4 }, { 109161, 10, -4 }, { 74513, 10, -4 }, { 68242, 10, -4 }, { 62114, 10, -4 }, { 57986, 10, -4 }, { 54081, 10, -4 }, { 116959, 10, -4 }, { 88901, 10, -4 }, { 74708, 10, -4 }, { 88714, 10, -4 }, { 4269, 10, -3 }, { 102649, 10, -4 }, { 74708, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 119968, 10, -4 }, { 2, 10, 0 } }, y { { 45095, 10, -4 }, { -30948, 10, -4 }, { 9797, 10, -4 }, { -51294, 10, -4 }, { -403, 10, -4 }, { 9596, 10, -4 }, { -5302, 10, -4 }, { 14696, 10, -4 }, { -5503, 10, -4 }, { -203, 10, -4 }, { 14496, 10, -4 }, { -15502, 10, -4 }, { 14896, 10, -4 }, { 24495, 10, -4 }, { -20602, 10, -4 }, { 24896, 10, -4 }, { -30601, 10, -4 }, { 29996, 10, -4 }, { 29795, 10, -4 }, { -35948, 10, -4 }, { -3574, 10, -3 }, { 39995, 10, -4 }, { 39795, 10, -4 }, { -45948, 10, -4 }, { -30948, 10, -4 }, { 44894, 10, -4 }, { -46156, 10, -4 }, { -50948, 10, -4 }, { -35948, 10, -4 }, { -45948, 10, -4 }, { -6602, 10, -4 }, { 15796, 10, -4 }, { -10098, 10, -4 }, { -10006, 10, -4 }, { 19492, 10, -4 }, { 19399, 10, -4 }, { 298, 10, -4 }, { -665, 10, -3 }, { -6004, 10, -4 }, { 945, 10, -4 }, { 15502, 10, -4 }, { 8646, 10, -4 }, { -21303, 10, -4 }, { -14355, 10, -4 }, { 9095, 10, -4 }, { 16044, 10, -4 }, { 24567, 10, -4 }, { 30695, 10, -4 }, { 24424, 10, -4 }, { -14801, 10, -4 }, { -21749, 10, -4 }, { 26958, 10, -4 }, { 26634, 10, -4 }, { -32619, 10, -4 }, { 42832, 10, -4 }, { -24748, 10, -4 }, { 51094, 10, -4 }, { -49277, 10, -4 }, { -57148, 10, -4 }, { -49048, 10, -4 }, { 51294, 10, -4 }, { -34048, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 23, 24, 25, 28, 29 }, aid2 { 24, 27, 9, 11, 18, 19, 20, 21, 22, 23, 24, 25, 27, 26, 26, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 4 }, { 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 '00000371F07B30000000000000000000000000000000000000003C78 81000000000000B1F400001E00000800000D0CC19E043EC6F3081200A003346744008280203122 2008D8203E6C980826E2C2919384700864C011C8D807B0C0F00E80400100000200000080020000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[3-[3-ethyl-1-[(3-hydroxyphenyl)methyl]-4-piperidyl]prop yl]quinolin-6-ol" }, { 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 "4-[3-[3-ethyl-1-[(3-hydroxyphenyl)methyl]-4-piperidinyl]pr opyl]-6-quinolinol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[3-[3-ethyl-1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]pr opyl]quinolin-6-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[3-[3-ethyl-1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]pr opyl]quinolin-6-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[3-[3-ethyl-1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]pr opyl]quinolin-6-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[3-[3-ethyl-1-(3-hydroxybenzyl)-4-piperidyl]propyl]quino lin-6-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C26H32N2O2/c1-2-20-18-28(17-19-5-3-8-23(29)15-19) 14-12-21(20)6-4-7-22-11-13-27-26-10-9-24(30)16-25(22)26/h3,5,8-11,13,15-16,20- 21,29-30H,2,4,6-7,12,14,17-18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FOCGZQUDLYRRTE-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 { 59, 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 "404.246378268" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H32N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "404.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1CN(CCC1CCCC2=C3C=C(C=CC3=NC=C2)O)CC4=CC(=CC=C4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1CN(CCC1CCCC2=C3C=C(C=CC3=NC=C2)O)CC4=CC(=CC=C4)O" }, { 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 { 566, 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 "404.246378268" } }, count { heavy-atom 30, 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 1, tautomers -1 } } }