PC-Compounds ::= { { id { id cid 44202729 }, 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 }, element { s, f, f, f, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43 }, aid2 { 8, 9, 12, 29, 44, 44, 44, 16, 22, 21, 24, 66, 37, 17, 19, 21, 18, 26, 30, 37, 69, 37, 38, 73, 16, 17, 20, 45, 18, 46, 47, 48, 49, 50, 24, 25, 51, 52, 53, 54, 23, 23, 28, 27, 55, 56, 57, 58, 59, 60, 61, 62, 30, 63, 31, 64, 32, 33, 31, 65, 34, 67, 35, 68, 36, 70, 36, 71, 72, 39, 40, 41, 74, 42, 75, 43, 76, 43, 77, 44 }, order { double, double, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 15, above 16, top 20, bottom 17, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 15, bottom 18, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 11, top 24, bottom 25, below 51, parity clockwise, 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 }, conformers { { x { { 43801, 10, -4 }, { 25372, 10, -4 }, { 39401, 10, -4 }, { 27164, 10, -4 }, { 63776, 10, -4 }, { 93151, 10, -4 }, { 114907, 10, -4 }, { 3673, 10, -3 }, { 50872, 10, -4 }, { 54326, 10, -4 }, { 89907, 10, -4 }, { 50872, 10, -4 }, { 71489, 10, -4 }, { 64922, 10, -4 }, { 76842, 10, -4 }, { 67603, 10, -4 }, { 8608, 10, -3 }, { 60532, 10, -4 }, { 99907, 10, -4 }, { 76842, 10, -4 }, { 8608, 10, -3 }, { 67603, 10, -4 }, { 76842, 10, -4 }, { 104907, 10, -4 }, { 104907, 10, -4 }, { 48284, 10, -4 }, { 7836, 10, -3 }, { 59242, 10, -4 }, { 3673, 10, -3 }, { 70146, 10, -4 }, { 60522, 10, -4 }, { 27071, 10, -4 }, { 39318, 10, -4 }, { 2, 10, 0 }, { 32247, 10, -4 }, { 22588, 10, -4 }, { 63579, 10, -4 }, { 57012, 10, -4 }, { 47759, 10, -4 }, { 58356, 10, -4 }, { 39849, 10, -4 }, { 50446, 10, -4 }, { 41192, 10, -4 }, { 33282, 10, -4 }, { 81997, 10, -4 }, { 61522, 10, -4 }, { 92227, 10, -4 }, { 8689, 10, -3 }, { 6561, 10, -3 }, { 57912, 10, -4 }, { 96807, 10, -4 }, { 83042, 10, -4 }, { 76842, 10, -4 }, { 70642, 10, -4 }, { 105984, 10, -4 }, { 99081, 10, -4 }, { 99538, 10, -4 }, { 108007, 10, -4 }, { 110277, 10, -4 }, { 42296, 10, -4 }, { 4668, 10, -3 }, { 54273, 10, -4 }, { 84115, 10, -4 }, { 53542, 10, -4 }, { 55589, 10, -4 }, { 118007, 10, -4 }, { 25466, 10, -4 }, { 45307, 10, -4 }, { 77226, 10, -4 }, { 14011, 10, -4 }, { 33852, 10, -4 }, { 18204, 10, -4 }, { 7066, 10, -3 }, { 46926, 10, -4 }, { 64093, 10, -4 }, { 34112, 10, -4 }, { 51279, 10, -4 } }, y { { 42543, 10, -4 }, { -64553, 10, -4 }, { -66344, 10, -4 }, { -50524, 10, -4 }, { 2175, 10, -3 }, { 544, 10, -3 }, { 3041, 10, -3 }, { 35472, 10, -4 }, { 49614, 10, -4 }, { -20261, 10, -4 }, { 2175, 10, -3 }, { 35472, 10, -4 }, { -17934, 10, -4 }, { -33962, 10, -4 }, { 34816, 10, -4 }, { 30989, 10, -4 }, { 30989, 10, -4 }, { 3806, 10, -3 }, { 2175, 10, -3 }, { 44816, 10, -4 }, { 12512, 10, -4 }, { 12512, 10, -4 }, { 8685, 10, -4 }, { 3041, 10, -3 }, { 1309, 10, -3 }, { 25813, 10, -4 }, { -162, 10, -3 }, { 6299, 10, -4 }, { 49614, 10, -4 }, { -8025, 10, -4 }, { -4039, 10, -4 }, { 47026, 10, -4 }, { 59273, 10, -4 }, { 54097, 10, -4 }, { 66344, 10, -4 }, { 63756, 10, -4 }, { -24052, 10, -4 }, { -4008, 10, -3 }, { -36289, 10, -4 }, { -49989, 10, -4 }, { -42407, 10, -4 }, { -56107, 10, -4 }, { -52316, 10, -4 }, { -58434, 10, -4 }, { 3826, 10, -3 }, { 2978, 10, -3 }, { 31798, 10, -4 }, { 37136, 10, -4 }, { 41616, 10, -4 }, { 43679, 10, -4 }, { 16381, 10, -4 }, { 44816, 10, -4 }, { 51016, 10, -4 }, { 44816, 10, -4 }, { 36516, 10, -4 }, { 32531, 10, -4 }, { 999, 10, -3 }, { 7721, 10, -4 }, { 1619, 10, -3 }, { 27417, 10, -4 }, { 19824, 10, -4 }, { 24208, 10, -4 }, { -3927, 10, -4 }, { 8737, 10, -4 }, { -7794, 10, -4 }, { 3578, 10, -3 }, { 41037, 10, -4 }, { 60878, 10, -4 }, { -20285, 10, -4 }, { 52492, 10, -4 }, { 72333, 10, -4 }, { 6814, 10, -3 }, { -36312, 10, -4 }, { -30145, 10, -4 }, { -5234, 10, -3 }, { -40056, 10, -4 }, { -62251, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 16, 19, 22, 22, 23, 27, 28, 29, 29, 30, 32, 33, 34, 35, 38, 38, 39, 40, 41, 42 }, aid2 { 20, 18, 25, 23, 28, 27, 30, 31, 32, 33, 31, 34, 35, 36, 36, 39, 40, 41, 42, 43, 43 } } } } } }, 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 { 108, 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 10 }, { 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 3 }, { 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 8 }, { 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 '00000371F07BB9804000000000000000000000000000000000003060 C0000000160000015000001F04104800000D3CE1D81633C783C00602880225525070C208102522 000888190E6CC88E3636C4B59B877968EEF613D8E9A7BCC8208E08400040000800001080008000 100000000000000000'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 "1-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(1R )-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-y l]-3-[4-(trifluoromethyl)phenyl]urea" }, { 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 "1-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R )-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3 -[4-(trifluoromethyl)phenyl]urea" }, { 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 "1-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino] methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H< /I>-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea" }, { 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 "1-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R )-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3 -[4-(trifluoromethyl)phenyl]urea" }, { 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 "1-[(2S,3S)-3-methyl-2-[[methyl(phenylsulfonyl)amino]methyl ]-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazoc in-8-yl]-3-[4-(trifluoromethyl)phenyl]urea" }, { 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 "1-[(2S,3S)-2-[[besyl(methyl)amino]methyl]-5-[(1R)-2-hydrox y-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-( trifluoromethyl)phenyl]urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H33F3N4O6S/c1-19-16-37(20(2)18-38)28(39)25-15- 23(35-29(40)34-22-11-9-21(10-12-22)30(31,32)33)13-14-26(25)43-27(19)17-36(3)44 (41,42)24-7-5-4-6-8-24/h4-15,19-20,27,38H,16-18H2,1-3H3,(H2,34,35,40)/t19-,20+ ,27+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PEHWLDDZWQGNOT-ASHZAFPQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "634.20729044" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H33F3N4O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "634.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)OC1C N(C)S(=O)(=O)C4=CC=CC=C4)C(C)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F) O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO" }, { 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 { 137, 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 "634.20729044" } }, count { heavy-atom 44, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }