PC-Compounds ::= { { id { id cid 68501066 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 10, 38, 12, 39, 7, 29, 30, 14, 21, 6, 7, 22, 23, 8, 9, 24, 25, 10, 26, 11, 27, 12, 12, 28, 14, 15, 16, 17, 18, 31, 20, 32, 19, 33, 19, 34, 35, 21, 36, 37 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 2269, 10, -3 }, { 5369, 10, -4 }, { 48671, 10, -4 }, { 36014, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 27354, 10, -4 }, { 27354, 10, -4 }, { 18414, 10, -4 }, { 36014, 10, -4 }, { 18414, 10, -4 }, { 9354, 10, -4 }, { 9354, 10, -4 }, { 44674, 10, -4 }, { 44674, 10, -4 }, { 46116, 10, -4 }, { 42131, 10, -4 }, { 33905, 10, -4 }, { 3789, 10, -3 }, { 3672, 10, -3 }, { 2269, 10, -3 }, { 866, 10, -3 }, { 48671, 10, -4 }, { 5404, 10, -3 }, { 18486, 10, -4 }, { 36014, 10, -4 }, { 18486, 10, -4 }, { 3996, 10, -4 }, { 3996, 10, -4 }, { 50044, 10, -4 }, { 50044, 10, -4 }, { 28059, 10, -4 }, { 0, 10, 0 } }, y { { 512, 10, -2 }, { 412, 10, -2 }, { 62, 10, -2 }, { 81035, 10, -4 }, { 212, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 412, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 96035, 10, -4 }, { 86035, 10, -4 }, { 101382, 10, -4 }, { 101035, 10, -4 }, { 80689, 10, -4 }, { 96244, 10, -4 }, { 85827, 10, -4 }, { 96035, 10, -4 }, { 86035, 10, -4 }, { 20123, 10, -4 }, { 27026, 10, -4 }, { 12277, 10, -4 }, { 5374, 10, -4 }, { 393, 10, -2 }, { 15, 10, -1 }, { 231, 10, -2 }, { 0, 10, 0 }, { 93, 10, -2 }, { 107582, 10, -4 }, { 107235, 10, -4 }, { 74489, 10, -4 }, { 99364, 10, -4 }, { 82707, 10, -4 }, { 99135, 10, -4 }, { 82935, 10, -4 }, { 543, 10, -2 }, { 381, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 8, 9, 10, 11, 13, 13, 13, 14, 15, 16, 17, 18, 20 }, aid2 { 14, 21, 8, 9, 10, 11, 12, 12, 14, 15, 16, 17, 18, 20, 19, 19, 21 } } } } } }, 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 { 23, 10, 1 } }, { 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 3 }, { 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 2 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 80000000000000B1F400001E00100800000C0CC19E043CC6F2481200A003346744008280203122 2008D8A03EEC980926E2C2919384700964D011C9D80790D0B00E20000100000240004000020000 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 "4-(2-aminoethyl)benzene-1,2-diol;quinoline" }, { 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;quinoline" }, { 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;quinoline" }, { 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;quinoline" }, { 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;quinoline" }, { 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;quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C9H7N.C8H11NO2/c1-2-6-9-8(4-1)5-3-7-10-9;9-4-3-6- 1-2-7(10)8(11)5-6/h1-7H;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 "PKAYGZDOCZBEHQ-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 "282.136827821" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H18N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "282.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C=CC=N2.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 "C1=CC=C2C(=C1)C=CC=N2.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 { 794, 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 "282.136827821" } }, count { heavy-atom 21, 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 2, tautomers -1 } } }