PC-Compounds ::= { { id { id cid 69963014 }, 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 { s, o, o, 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, 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, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 5, 6, 7, 8, 12, 47, 23, 59, 25, 60, 61, 62, 11, 13, 35, 17, 54, 55, 12, 31, 32, 14, 33, 15, 16, 34, 19, 20, 36, 37, 38, 39, 40, 41, 18, 22, 42, 21, 43, 44, 23, 45, 24, 46, 26, 27, 48, 49, 50, 25, 25, 51, 28, 52, 29, 53, 30, 56, 30, 57, 58 }, order { single, single, double, double, 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, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 11, bottom 14, below 33, parity any, type tetrahedral }, tetrahedral { center 17, above 10, top 18, bottom 22, 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 }, conformers { { x { { 8374, 10, -3 }, { 70749, 10, -4 }, { 62089, 10, -4 }, { 79409, 10, -4 }, { 924, 10, -2 }, { 75079, 10, -4 }, { 7874, 10, -3 }, { 8874, 10, -3 }, { 8807, 10, -3 }, { 2269, 10, -3 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 9673, 10, -3 }, { 79409, 10, -4 }, { 9673, 10, -3 }, { 10539, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 70749, 10, -4 }, { 8807, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 70749, 10, -4 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 9019, 10, -3 }, { 94175, 10, -4 }, { 79409, 10, -4 }, { 9673, 10, -3 }, { 827, 10, -2 }, { 10293, 10, -3 }, { 9673, 10, -3 }, { 9053, 10, -3 }, { 10229, 10, -3 }, { 110759, 10, -4 }, { 10849, 10, -3 }, { 28059, 10, -4 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 6538, 10, -3 }, { 93439, 10, -4 }, { 70749, 10, -4 }, { 2825, 10, -3 }, { 3672, 10, -3 }, { 3445, 10, -3 }, { 93439, 10, -4 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 1732, 10, -3 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 1403, 10, -3 }, { 5672, 10, -3 }, { 84779, 10, -4 }, { 97769, 10, -4 }, { 6971, 10, -3 } }, y { { 866, 10, -3 }, { 8542, 10, -3 }, { 5042, 10, -3 }, { 4042, 10, -3 }, { 1366, 10, -3 }, { 366, 10, -3 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 9542, 10, -3 }, { 8236, 10, -3 }, { 8542, 10, -3 }, { 8042, 10, -3 }, { 100421, 10, -4 }, { 7042, 10, -3 }, { 110421, 10, -4 }, { 9542, 10, -3 }, { 7236, 10, -3 }, { 6736, 10, -3 }, { 6542, 10, -3 }, { 6542, 10, -3 }, { 5736, 10, -3 }, { 6736, 10, -3 }, { 5542, 10, -3 }, { 5542, 10, -3 }, { 5042, 10, -3 }, { 5236, 10, -3 }, { 5236, 10, -3 }, { 4236, 10, -3 }, { 4236, 10, -3 }, { 3736, 10, -3 }, { 79594, 10, -4 }, { 86497, 10, -4 }, { 8662, 10, -3 }, { 9422, 10, -3 }, { 9852, 10, -3 }, { 110421, 10, -4 }, { 116621, 10, -4 }, { 110421, 10, -4 }, { 90051, 10, -4 }, { 9232, 10, -3 }, { 10079, 10, -3 }, { 7546, 10, -3 }, { 73186, 10, -4 }, { 66284, 10, -4 }, { 6852, 10, -3 }, { 6852, 10, -3 }, { 9162, 10, -3 }, { 61991, 10, -4 }, { 6426, 10, -3 }, { 7273, 10, -3 }, { 5232, 10, -3 }, { 5546, 10, -3 }, { 5546, 10, -3 }, { 8546, 10, -3 }, { 8546, 10, -3 }, { 3926, 10, -3 }, { 3926, 10, -3 }, { 3116, 10, -3 }, { 5352, 10, -3 }, { 3732, 10, -3 }, { 1056, 10, -3 }, { 676, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 14, 14, 17, 19, 20, 21, 21, 23, 24, 26, 27, 28, 29 }, aid2 { 2, 19, 20, 10, 23, 24, 26, 27, 25, 25, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 353, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07B38004000000000000000000000000000000000003060 00000000000000014000001E00100800000C3CE19806320682C002808002204200300200002020 000888800E88880B362282911384700124D011999807D0F0B60E20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol;1-ph enylpropan-2-amine;sulfuric acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;1- phenyl-2-propanamine;sulfuric acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;1- phenylpropan-2-amine;sulfuric acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;1- phenylpropan-2-amine;sulfuric acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[1-oxidanyl-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;1 -phenylpropan-2-amine;sulfuric acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;(1-methy l-2-phenyl-ethyl)amine;sulfuric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C11H17NO3.C9H13N.H2O4S/c1-7(2)12-6-11(15)8-3-4-9( 13)10(14)5-8;1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h3-5,7,11-15H,6H2,1-2H3;2-6,8H,7 ,10H2,1H3;(H2,1,2,3,4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RSCCZKYPJFRROT-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 "444.19302254" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H32N2O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 182, 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 "444.19302254" } }, 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 3, tautomers -1 } } }