PC-Compounds ::= { { id { id cid 46902664 }, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, element { s, f, o, o, o, n, n, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38, 38, 39, 40, 40 }, aid2 { 3, 4, 6, 21, 41, 22, 18, 25, 22, 23, 26, 9, 19, 28, 10, 27, 39, 41, 13, 14, 19, 42, 15, 43, 44, 16, 45, 46, 17, 47, 48, 17, 49, 50, 52, 53, 20, 22, 51, 54, 55, 24, 56, 57, 23, 58, 59, 60, 61, 29, 30, 62, 31, 63, 64, 27, 65, 66, 28, 67, 68, 69, 70, 71, 72, 73, 32, 33, 34, 74, 35, 75, 36, 76, 36, 77, 37, 38, 39, 40, 78, 79, 41, 80 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 18, above 6, top 20, bottom 22, below 51, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 89632, 10, -4 }, { 2, 10, 0 }, { 99381, 10, -4 }, { 9397, 10, -3 }, { 59638, 10, -4 }, { 80622, 10, -4 }, { 75622, 10, -4 }, { 81454, 10, -4 }, { 89716, 10, -4 }, { 86912, 10, -4 }, { 2866, 10, -3 }, { 89661, 10, -4 }, { 98467, 10, -4 }, { 89362, 10, -4 }, { 106974, 10, -4 }, { 97869, 10, -4 }, { 106675, 10, -4 }, { 71612, 10, -4 }, { 81154, 10, -4 }, { 63794, 10, -4 }, { 91857, 10, -4 }, { 69387, 10, -4 }, { 85622, 10, -4 }, { 54485, 10, -4 }, { 80622, 10, -4 }, { 71283, 10, -4 }, { 76916, 10, -4 }, { 73543, 10, -4 }, { 46667, 10, -4 }, { 52995, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 89847, 10, -4 }, { 94626, 10, -4 }, { 102593, 10, -4 }, { 87068, 10, -4 }, { 83291, 10, -4 }, { 109268, 10, -4 }, { 113045, 10, -4 }, { 10171, 10, -3 }, { 93743, 10, -4 }, { 72306, 10, -4 }, { 11281, 10, -3 }, { 10862, 10, -3 }, { 7886, 10, -3 }, { 75084, 10, -4 }, { 60561, 10, -4 }, { 68442, 10, -4 }, { 97443, 10, -4 }, { 95722, 10, -4 }, { 91208, 10, -4 }, { 84242, 10, -4 }, { 48714, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 66845, 10, -4 }, { 66249, 10, -4 }, { 67592, 10, -4 }, { 42801, 10, -4 }, { 41819, 10, -4 }, { 50532, 10, -4 }, { 59125, 10, -4 }, { 52071, 10, -4 }, { 46864, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 } }, y { { -15768, 10, -4 }, { -65107, 10, -4 }, { -17994, 10, -4 }, { -24778, 10, -4 }, { -3794, 10, -4 }, { -20107, 10, -4 }, { 1799, 10, -4 }, { 34602, 10, -4 }, { 28969, 10, -4 }, { 1937, 10, -3 }, { -50107, 10, -4 }, { 49855, 10, -4 }, { 45116, 10, -4 }, { 5985, 10, -3 }, { 50373, 10, -4 }, { 65107, 10, -4 }, { 60368, 10, -4 }, { -15768, 10, -4 }, { 44598, 10, -4 }, { -22003, 10, -4 }, { -6019, 10, -4 }, { -6019, 10, -4 }, { 1799, 10, -4 }, { -1835, 10, -3 }, { -30107, 10, -4 }, { 10809, 10, -4 }, { 19071, 10, -4 }, { 28485, 10, -4 }, { -24585, 10, -4 }, { -8462, 10, -4 }, { -35107, 10, -4 }, { -30107, 10, -4 }, { -45107, 10, -4 }, { -35107, 10, -4 }, { -50107, 10, -4 }, { -45107, 10, -4 }, { -50107, 10, -4 }, { -60107, 10, -4 }, { -45107, 10, -4 }, { -65107, 10, -4 }, { -60107, 10, -4 }, { 43658, 10, -4 }, { 40249, 10, -4 }, { 40488, 10, -4 }, { 6561, 10, -3 }, { 58592, 10, -4 }, { 44613, 10, -4 }, { 51632, 10, -4 }, { 69974, 10, -4 }, { 69735, 10, -4 }, { -21929, 10, -4 }, { 59475, 10, -4 }, { 66255, 10, -4 }, { 50358, 10, -4 }, { 43339, 10, -4 }, { -27294, 10, -4 }, { -26106, 10, -4 }, { -8709, 10, -4 }, { -1172, 10, -4 }, { 4489, 10, -4 }, { 7844, 10, -4 }, { -16085, 10, -4 }, { -35933, 10, -4 }, { -2903, 10, -3 }, { 15138, 10, -4 }, { 719, 10, -3 }, { 30224, 10, -4 }, { -19737, 10, -4 }, { -2845, 10, -3 }, { -29432, 10, -4 }, { -7537, 10, -4 }, { -2331, 10, -4 }, { -9386, 10, -4 }, { -23907, 10, -4 }, { -48207, 10, -4 }, { -32007, 10, -4 }, { -56307, 10, -4 }, { -63207, 10, -4 }, { -38907, 10, -4 }, { -71307, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 10, 11, 11, 18, 27, 31, 31, 32, 33, 34, 35, 37, 37, 38, 40 }, aid2 { 9, 28, 10, 27, 39, 41, 20, 28, 32, 33, 34, 35, 36, 36, 38, 39, 40, 41 } } } } } }, 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 { 95, 10, 1 } }, { 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 8 }, { 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 0 }, { 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 9 }, { 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 '00000371F07BB1004000000000000000000000000001600000003C60 8000058000000001F000001F04084000000D28C5DE0CBE8093081002AA0335775470C284243192 2018D821B874980860F2C0D1B1942008608600C8C8071880C00EC0000000000000008000000000 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 "5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(6-fluo ro-3-pyridyl)phenyl]methyl]-3-isobutyl-1,1-dioxo-1,2,5-thiadiazepan-4-one" }, { 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 "5-[[1-(cyclohexylmethyl)-4-triazolyl]methyl]-2-[[4-(6-fluo ro-3-pyridinyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan- 4-one" }, { 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 "5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(6-fluo ropyridin-3-yl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan- 4-one" }, { 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 "5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(6-fluo ropyridin-3-yl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan- 4-one" }, { 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 "5-[[1-(cyclohexylmethyl)-1,2,3-triazol-4-yl]methyl]-2-[[4- (6-fluoranylpyridin-3-yl)phenyl]methyl]-3-(2-methylpropyl)-1,1-bis(oxidanylide ne)-1,2,5-thiadiazepan-4-one" }, { 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 "5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[4-(6-fluor o-3-pyridyl)benzyl]-3-isobutyl-1,1-diketo-1,2,5-thiadiazepan-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H39FN6O3S/c1-22(2)16-28-30(38)35(20-27-21-36(3 4-33-27)18-23-6-4-3-5-7-23)14-15-41(39,40)37(28)19-24-8-10-25(11-9-24)26-12-13 -29(31)32-17-26/h8-13,17,21-23,28H,3-7,14-16,18-20H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VJAHZWCVZFVXDH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 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 "582.27883846" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H39FN6O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "582.7" }, { 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)CC1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CN=C(C=C3)F)C C4=CN(N=N4)CC5CCCCC5" }, { 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)CC1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CN=C(C=C3)F)C C4=CN(N=N4)CC5CCCCC5" }, { 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 { 11, 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 "582.27883846" } }, count { heavy-atom 41, 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 } } }