PC-Compounds ::= { { id { id cid 54649887 }, 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, 65, 66, 67, 68 }, element { br, s, o, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34 }, aid2 { 32, 3, 6, 19, 24, 66, 25, 9, 11, 13, 25, 52, 21, 23, 10, 14, 35, 12, 21, 12, 36, 37, 22, 15, 16, 38, 24, 39, 40, 17, 41, 42, 18, 43, 44, 20, 45, 46, 20, 47, 48, 26, 27, 28, 49, 50, 29, 23, 51, 25, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 30, 31, 32, 64, 33, 65, 34, 34, 67, 68 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 19, bottom 6, below -1, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 14, bottom 10, below 35, parity counterclockwise, 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, 65, 66, 67, 68 }, conformers { { x { { 45981, 10, -4 }, { 9726, 10, -3 }, { 10226, 10, -3 }, { 97422, 10, -4 }, { 3732, 10, -3 }, { 8726, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 81424, 10, -4 }, { 71962, 10, -4 }, { 81424, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 8453, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 10226, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 94315, 10, -4 }, { 45981, 10, -4 }, { 10726, 10, -3 }, { 11092, 10, -3 }, { 936, 10, -2 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 87549, 10, -4 }, { 86798, 10, -4 }, { 78913, 10, -4 }, { 3732, 10, -3 }, { 78392, 10, -4 }, { 84325, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 100454, 10, -4 }, { 94521, 10, -4 }, { 112629, 10, -4 }, { 11036, 10, -3 }, { 10189, 10, -3 }, { 10782, 10, -3 }, { 116289, 10, -4 }, { 11402, 10, -3 }, { 967, 10, -2 }, { 8823, 10, -3 }, { 905, 10, -2 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 103489, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 } }, y { { -4, 10, 0 }, { -0, 10, 0 }, { -866, 10, -3 }, { -2912, 10, -3 }, { 5, 10, -1 }, { -0, 10, 0 }, { 2, 10, 0 }, { -5, 10, -1 }, { -8047, 10, -4 }, { -5, 10, -1 }, { 8047, 10, -4 }, { 5, 10, -1 }, { 25, 10, -1 }, { -17552, 10, -4 }, { 35, 10, -1 }, { 2, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 866, 10, -3 }, { 35, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { -19615, 10, -4 }, { 1, 10, 0 }, { 1732, 10, -3 }, { 366, 10, -3 }, { 1366, 10, -3 }, { -2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -9009, 10, -4 }, { 1114, 10, -3 }, { 13716, 10, -4 }, { 188, 10, -2 }, { -18426, 10, -4 }, { -23749, 10, -4 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { 1525, 10, -3 }, { 1525, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 162, 10, -2 }, { 231, 10, -2 }, { -18741, 10, -4 }, { -13418, 10, -4 }, { 1422, 10, -3 }, { 2269, 10, -3 }, { 2042, 10, -3 }, { -1709, 10, -4 }, { 56, 10, -3 }, { 903, 10, -3 }, { 1903, 10, -3 }, { 1676, 10, -3 }, { 8291, 10, -4 }, { -219, 10, -2 }, { -219, 10, -2 }, { -30398, 10, -4 }, { -381, 10, -2 }, { -462, 10, -2 } }, style { annotation { wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 8, 8, 9, 10, 10, 12, 22, 29, 29, 30, 31, 32, 33 }, aid2 { 6, 21, 23, 14, 12, 21, 22, 23, 30, 31, 32, 33, 34, 34 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 727, 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 6 }, { 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 2 }, { 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 7 }, { 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 '00000371F07B30004010000000000000000000000001600000003C60 8000000000005801C000001E0450480001AC28E1DE06328092C81202A80325725440C280202702 240898A1B864F80870F2C0D5B1946108669600C8CB9798D9F38E80000010000000000000002000 000000000000000000'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 "(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cycloh exyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide" }, { 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 "(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cycloh exyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide" }, { 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 "(3S)-4-(3-bromophenyl)-2-[(S)-tert-bu tylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]p yridine-6-carboxamide" }, { 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 "(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cycloh exyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide" }, { 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 "(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cycloh exyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide" }, { 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 "(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cycloh exyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H34BrN3O3S/c1-26(2,3)34(33)30-16-18-15-21(25(3 2)28-20-10-5-4-6-11-20)29-24(23(18)22(30)12-13-31)17-8-7-9-19(27)14-17/h7-9,14 -15,20,22,31H,4-6,10-13,16H2,1-3H3,(H,28,32)/t22-,34-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GOUONEUIFNIXIX-RIPCNWKXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 43, 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 "547.15043" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H34BrN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "548.5" }, { 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)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC(=CC=C3)Br)C(=O)NC 4CCCCC4" }, { 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)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC(=CC=C3)Br )C(=O)NC4CCCCC4" }, { 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 { 102, 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 "547.15043" } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }