PC-Compounds ::= { { id { id cid 71198177 }, 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 }, element { o, o, 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, 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, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 29, 29, 31, 31, 31 }, aid2 { 28, 63, 30, 64, 6, 7, 10, 8, 9, 12, 19, 26, 8, 32, 33, 9, 34, 35, 36, 37, 38, 39, 11, 40, 41, 13, 15, 42, 14, 43, 44, 16, 17, 18, 45, 46, 47, 48, 49, 19, 20, 21, 50, 24, 25, 22, 23, 51, 22, 52, 53, 26, 27, 28, 54, 29, 55, 56, 31, 57, 58, 30, 30, 59, 60, 61, 62 }, order { 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, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 10, top 13, bottom 15, below 42, 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 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 6358, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 6358, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 81282, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 89962, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 45981, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 31951, 10, -4 }, { 63509, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 77998, 10, -4 }, { 85249, 10, -4 }, { 77278, 10, -4 }, { 14631, 10, -4 }, { 86882, 10, -4 }, { 95343, 10, -4 }, { 93041, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 } }, y { { 48623, 10, -4 }, { 58623, 10, -4 }, { -16377, 10, -4 }, { 3623, 10, -4 }, { -61723, 10, -4 }, { -11377, 10, -4 }, { -11377, 10, -4 }, { -1377, 10, -4 }, { -1377, 10, -4 }, { -26377, 10, -4 }, { -31377, 10, -4 }, { 13623, 10, -4 }, { -41377, 10, -4 }, { 18623, 10, -4 }, { -26377, 10, -4 }, { -46377, 10, -4 }, { -46377, 10, -4 }, { 28623, 10, -4 }, { -56377, 10, -4 }, { -4103, 10, -3 }, { -56377, 10, -4 }, { -61377, 10, -4 }, { -46168, 10, -4 }, { 33623, 10, -4 }, { 33623, 10, -4 }, { -56585, 10, -4 }, { -41135, 10, -4 }, { 43623, 10, -4 }, { 43623, 10, -4 }, { 48623, 10, -4 }, { -46102, 10, -4 }, { -17203, 10, -4 }, { -103, 10, -2 }, { -103, 10, -2 }, { -17203, 10, -4 }, { -2453, 10, -4 }, { 4449, 10, -4 }, { 4449, 10, -4 }, { -2453, 10, -4 }, { -253, 10, -2 }, { -32203, 10, -4 }, { -25177, 10, -4 }, { 12547, 10, -4 }, { 19449, 10, -4 }, { 197, 10, -2 }, { 12797, 10, -4 }, { -31746, 10, -4 }, { -23277, 10, -4 }, { -21007, 10, -4 }, { -43277, 10, -4 }, { -3483, 10, -3 }, { -59477, 10, -4 }, { -67577, 10, -4 }, { 30523, 10, -4 }, { 30523, 10, -4 }, { -59706, 10, -4 }, { -3637, 10, -3 }, { -36401, 10, -4 }, { 46723, 10, -4 }, { -51483, 10, -4 }, { -49181, 10, -4 }, { -4072, 10, -3 }, { 45523, 10, -4 }, { 61723, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 11, 13, 13, 16, 16, 17, 18, 18, 19, 20, 21, 23, 24, 25, 28, 29 }, aid2 { 19, 26, 15, 16, 17, 19, 20, 21, 24, 25, 22, 23, 22, 26, 28, 29, 30, 30 } } } } } }, 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 { 539, 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 5 }, { 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 2008D8203EEC980966E2C2919394700964C011C9D80790D0F20EA0000140001240004000028000 248000000000000000'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-[2-[4-[2-(3-ethyl-5-quinolyl)propyl]piperazin-1-yl]ethyl ]benzene-1,2-diol" }, { 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-[2-[4-[2-(3-ethyl-5-quinolinyl)propyl]-1-piperazinyl]eth yl]benzene-1,2-diol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-[4-[2-(3-ethylquinolin-5-yl)propyl]piperazin-1-yl]eth yl]benzene-1,2-diol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-[4-[2-(3-ethylquinolin-5-yl)propyl]piperazin-1-yl]eth yl]benzene-1,2-diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-[4-[2-(3-ethylquinolin-5-yl)propyl]piperazin-1-yl]eth yl]benzene-1,2-diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-[4-[2-(3-ethyl-5-quinolyl)propyl]piperazino]ethyl]pyr ocatechol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C26H33N3O2/c1-3-20-15-23-22(5-4-6-24(23)27-17-20) 19(2)18-29-13-11-28(12-14-29)10-9-21-7-8-25(30)26(31)16-21/h4-8,15-17,19,30-31 H,3,9-14,18H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JPHYDQRLFPDDBI-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 { 47, 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 "419.25727730" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H33N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "419.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=CC2=C(C=CC=C2N=C1)C(C)CN3CCN(CC3)CCC4=CC(=C(C=C4)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=CC2=C(C=CC=C2N=C1)C(C)CN3CCN(CC3)CCC4=CC(=C(C=C4)O)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 { 598, 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 "419.25727730" } }, count { heavy-atom 31, 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 } } }