PC-Compounds ::= { { id { id cid 70443870 }, 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 }, element { o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 19, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25 }, aid2 { 9, 40, 16, 49, 18, 50, 24, 53, 26, 54, 8, 10, 31, 21, 51, 52, 9, 27, 28, 11, 29, 12, 13, 30, 14, 15, 32, 33, 34, 35, 36, 37, 16, 38, 17, 39, 18, 18, 41, 20, 21, 42, 43, 22, 23, 44, 45, 24, 46, 25, 47, 26, 26, 48 }, order { 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, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 9, above 1, top 8, bottom 11, below 29, 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 }, conformers { { x { { 8807, 10, -3 }, { 79409, 10, -4 }, { 9673, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 10539, 10, -3 }, { 48671, 10, -4 }, { 10539, 10, -3 }, { 9673, 10, -3 }, { 11405, 10, -3 }, { 9673, 10, -3 }, { 11405, 10, -3 }, { 122711, 10, -4 }, { 8807, 10, -3 }, { 10539, 10, -3 }, { 8807, 10, -3 }, { 10539, 10, -3 }, { 9673, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 107511, 10, -4 }, { 111496, 10, -4 }, { 9673, 10, -3 }, { 108681, 10, -4 }, { 100021, 10, -4 }, { 12025, 10, -3 }, { 11405, 10, -3 }, { 10785, 10, -3 }, { 119611, 10, -4 }, { 12808, 10, -3 }, { 125811, 10, -4 }, { 827, 10, -2 }, { 110759, 10, -4 }, { 8807, 10, -3 }, { 110759, 10, -4 }, { 46116, 10, -4 }, { 42131, 10, -4 }, { 33905, 10, -4 }, { 3789, 10, -3 }, { 3672, 10, -3 }, { 2269, 10, -3 }, { 866, 10, -3 }, { 7404, 10, -3 }, { 102099, 10, -4 }, { 48671, 10, -4 }, { 5404, 10, -3 }, { 28059, 10, -4 }, { 0, 10, 0 } }, y { { 481, 10, -2 }, { 131, 10, -2 }, { 31, 10, -2 }, { 637, 10, -2 }, { 537, 10, -2 }, { 581, 10, -2 }, { 187, 10, -2 }, { 481, 10, -2 }, { 431, 10, -2 }, { 631, 10, -2 }, { 331, 10, -2 }, { 731, 10, -2 }, { 581, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 337, 10, -2 }, { 387, 10, -2 }, { 237, 10, -2 }, { 487, 10, -2 }, { 337, 10, -2 }, { 537, 10, -2 }, { 387, 10, -2 }, { 487, 10, -2 }, { 42274, 10, -4 }, { 49177, 10, -4 }, { 493, 10, -2 }, { 662, 10, -2 }, { 612, 10, -2 }, { 731, 10, -2 }, { 793, 10, -2 }, { 731, 10, -2 }, { 52731, 10, -4 }, { 55, 10, -1 }, { 63469, 10, -4 }, { 312, 10, -2 }, { 312, 10, -2 }, { 543, 10, -2 }, { 15, 10, -1 }, { 32623, 10, -4 }, { 39526, 10, -4 }, { 24777, 10, -4 }, { 17874, 10, -4 }, { 518, 10, -2 }, { 275, 10, -2 }, { 356, 10, -2 }, { 162, 10, -2 }, { 0, 10, 0 }, { 125, 10, -2 }, { 218, 10, -2 }, { 668, 10, -2 }, { 506, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 11, 11, 14, 15, 16, 17, 20, 20, 22, 23, 24, 25 }, aid2 { 1, 14, 15, 16, 17, 18, 18, 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 305, 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 7 }, { 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 7 }, { 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 6 }, { 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 '00000371E07B38000000000000000000000000000000000000003060 00000000000000014000001E00100800000C3CE19806320682C002008002204200000200002020 000888800E88880B362282911384700124D011999807D0F0B60E20000100000040004000020000 008000000000000000'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-aminoethyl)benzene-1,2-diol;4-[1-hydroxy-2-(isopropyl amino)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-aminoethyl)benzene-1,2-diol;4-[1-hydroxy-2-(propan-2- ylamino)ethyl]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-aminoethyl)benzene-1,2-diol;4-[1-hydroxy-2-(propan-2- ylamino)ethyl]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-aminoethyl)benzene-1,2-diol;4-[1-hydroxy-2-(propan-2- ylamino)ethyl]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-azanylethyl)benzene-1,2-diol;4-[1-oxidanyl-2-(propan- 2-ylamino)ethyl]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-aminoethyl)pyrocatechol;4-[1-hydroxy-2-(isopropylamin o)ethyl]pyrocatechol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H17NO3.C8H11NO2/c1-7(2)12-6-11(15)8-3-4-9(13)1 0(14)5-8;9-4-3-6-1-2-7(10)8(11)5-6/h3-5,7,11-15H,6H2,1-2H3;1-2,5,10-11H,3-4,9H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DBIIHLZQZUFZKN-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.19982200" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H28N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)NCC(C1=CC(=C(C=C1)O)O)O.C1=CC(=C(C=C1CCN)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)NCC(C1=CC(=C(C=C1)O)O)O.C1=CC(=C(C=C1CCN)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 { 139, 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 "364.19982200" } }, count { heavy-atom 26, 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 2, tautomers -1 } } }