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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
84b2e3a53ed7014eed5b19742940b49b17ffcaadde82cb3d2125fc3fef2f23f2 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 226 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 227 | null | null | null | 3 | -0.125942635 | -2.660385899 | -0.027400712 | -2.737482745 | -3.04e-16 | -1.108757792 | -3.98e-16 | -0.247444335 | 6.810783013 | 657.3366083 | null | CC(C)OCCCN([*])CC([*])=O |$;;;;;;;;_R1;;;_R2;$| | null | 25.86180732 | 24.76371018 | 5.763710176 | 13.01650786 | 12.03319283 | 2.533192829 | 1.319327357 | 1.319327357 | 0.529276189 | 0.529276189 | 0.228864423 | 0.228864423 | N.D | null | null | null | 63.84738057 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 26.04441257 | 173.1415788 | 1.916666667 | 2.75 | 3.333333333 | 0.888888889 | null | null | null | -0.41 | 12 | 154.104 | 227 | N.D | 2-(3-propan-2-yloxypropylamino)acetic acid | 400675.1103 | 1.484517856 | 7.250472381 | 7.694275287 | 101.3881284 | null | 11.27577274 | 0.378747237 | 11.27577274 | 0.133465044 | 1.069616875 | 0.133465044 | -4.430555556 | -0.378747237 | 0.9322 | 49.266 | 173.256 | null | null | null | Backbone | 0 | 3 | null | G | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 10 | 0 | 0 | 0 | 72 | null | null | null | null | 9.531400138 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 0.0 | 27.05253604 | 30.87570616 | 19.43067049 | null | null | PEPTIDE | 54503494 | H | OH | - | null | null | null | null | null | 0 | null | 35.57581271 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 26.15672716 | 26.52853151 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 43.77067143 | 9.531400138 | 0.0 | 46.1211217 | 0.0 | 0.0 | 0.0 | 0 | null | null | Mono34 | 29.54 | null | 144.6255862 | 0.0 | 10.20615587 | 0.0 | 0.0 | 0.0 | 0.0 | -10.9381974 | -24.72687797 | 0.0 | 1.0 | null | null | CC(C)OCCCN(C)CC=O | [1044, 1254, 1255, 1256, 1257, 1258, 1259, 1260, 1261, 1262, 1263, 1264, 1265, 1266, 1267, 1268, 1269, 1270, 1271, 1272, 1273, 1274, 1275, 1276, 1277, 1278, 1279, 1280, 1281, 1282, 1283, 1284, 1285, 1286, 1287, 1288, 1289, 1290, 1291, 1292, 1293, 1537, 1539, 1540, 1546, 1547, 1548, 1555, 1557, 1558, 1564, 1565, 1566, 1... | ['149', '0', '0', '0', '0', '0'] | 149 | [0, 0, 0, 0, 4, 7, 16, 16, 27, 56, 23, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.423546261 | CC(C)OCCCNCC(=O)O |
3e166be692e9e3b54524469ccc27e66c11ad8c79feed688f42570b29c8012a6f | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 227 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 228 | null | null | null | 4 | -4.04e-17 | -2.622206826 | -4.81e-17 | -2.663740779 | 1.05e-16 | -1.0809808 | 2.4e-15 | -0.248377341 | 2.606587067 | 1706.288505 | null | CC[C@H](c1nnc([C@H](Cc2ccccc2)N[*])o1)N1CCC[C@H]1C([*])=O |$;;;;;;;;;;;;;;;;_R1;;;;;;;;_R2;$| | null | 40.4721733 | 38.10535096 | 12.10535096 | 22.34987153 | 19.32483362 | 6.37762002 | 4.119266662 | 4.119266662 | 2.696253162 | 2.696253162 | 1.673490344 | 1.673490344 | N.D | null | null | null | 127.8988838 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 10.19736362 | 40.09795692 | 342.2055761 | 1.68 | 2.52 | 3.28 | 0.526315789 | null | null | null | -2.05 | 25 | 316.235 | 228 | N.D | (2S)-1-[(1R)-1-[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]propyl]pyrrolidine-2-carboxylic acid | 11083514870.0 | 4.259546487 | 8.358397518 | 3.963228674 | 184.7576158 | null | 12.61729766 | 0.421831275 | 12.61729766 | 0.233316831 | 0.892316298 | 0.233316831 | -4.56958916 | -0.421831275 | 2.6872 | 95.0687 | 342.443 | null | null | null | Backbone | 1 | 6 | null | X | 0 | 1 | 1 | 1 | 1 | 2 | 6 | 1 | 6 | 0 | 10 | 0 | 1 | 1 | 134 | null | null | null | null | 14.52150147 | 9.044812797 | 0.0 | 11.78144784 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 10.19736362 | 37.06398566 | 44.52783768 | 21.9321369 | 29.01974585 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 3 | null | 44.8924941 | 6.262212162 | 0.0 | 20.4070867 | 0.0 | 50.39726913 | 13.47268658 | 47.55699287 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 40.85006456 | 11.16746209 | 0.0 | 89.620315 | 34.62924448 | 1.411842078 | 0.0 | 0 | null | null | Mono35 | 71.26 | null | 217.6901921 | 0.0 | 11.6768345 | 5.43022076 | -1.484301792 | -3.932161859 | -19.38272206 | -19.51844795 | -12.47961374 | 0.0 | 1.0 | null | null | CC[C@H](c1nnc([C@H](Cc2ccccc2)NC)o1)N1CCC[C@H]1C=O | [1122, 1123, 1124, 1125, 1126, 7378, 7382] | ['7', '0', '0', '0', '0', '0'] | 7 | [0, 0, 0, 0, 2, 0, 0, 0, 2, 2, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.743862941 | CC[C@H](c1nnc([C@@H](N)Cc2ccccc2)o1)N1CCC[C@H]1C(=O)O |
1c7883993f582b4b290543afe8f37b80a8e0ca546f94950d111b3f0e55a87232 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 228 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 229 | null | null | null | 6 | -8.82e-17 | -2.596839597 | 4.5e-17 | -2.667759063 | 0.522684026 | -1.000488524 | 10.15624977 | -0.244276778 | 2.293762551 | 2147.047837 | null | [*]N[C@@H](Cc1ccccc1)c1nnc([C@@H](Cc2ccccc2)N2CCC[C@H]2C([*])=O)o1 |$_R1;;;;;;;;;;;;;;;;;;;;;;;;;;;;_R2;;$| | null | 45.43627492 | 42.60535096 | 14.60535096 | 25.77529801 | 21.82483362 | 7.87762002 | 5.119266662 | 5.119266662 | 3.321253162 | 3.321253162 | 2.104392044 | 2.104392044 | N.D | null | null | null | 156.8225367 | 6.16529574 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 10.19736362 | 41.46871548 | 404.2212261 | 1.333333333 | 2.0 | 2.666666667 | 0.375 | null | null | null | -2.83 | 30 | 376.29 | 229 | N.D | (2S)-1-[(2R)-1-[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-ylidene]-3-phenylpropan-2-yl]pyrrolidine-2-carboxylic acid | 404201000000.0 | 5.499192926 | 9.781566678 | 4.660448022 | 216.2597089 | null | 12.97264314 | 0.42181773 | 12.97264314 | 0.233568337 | 0.890507564 | 0.233568337 | -4.594615142 | -0.42181773 | 3.5199 | 114.9237 | 404.514 | null | null | null | Backbone | 1 | 6 | null | X | 0 | 1 | 1 | 2 | 1 | 3 | 6 | 1 | 6 | 0 | 10 | 0 | 1 | 1 | 156 | null | null | null | null | 14.52150147 | 9.044812797 | 0.0 | 11.78144784 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 10.19736362 | 60.42418708 | 50.09128917 | 17.81986123 | 35.87353864 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 4 | null | 47.63401122 | 6.262212162 | 0.0 | 20.4070867 | 0.0 | 43.54537701 | 13.47268658 | 83.3325379 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 40.85006456 | 17.54038699 | 0.0 | 84.70046658 | 64.84133801 | 1.411842078 | 0.0 | 0 | null | null | Mono36 | 71.26 | null | 240.6242627 | 0.0 | 12.08213558 | 5.64409998 | -3.169767703 | -3.958823434 | -26.49075154 | -19.61575043 | -8.365405149 | 0.0 | 1.0 | null | null | CN[C@@H](Cc1ccccc1)c1nnc([C@@H](Cc2ccccc2)N2CCC[C@H]2C=O)o1 | [1127] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.550421126 | N[C@@H](Cc1ccccc1)c1nnc([C@@H](Cc2ccccc2)N2CCC[C@H]2C(=O)O)o1 |
32494629441d38a919d3fafb4ba9fa634a9ed87d7950f2c2019f3925d81f5f44 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 229 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 230 | null | null | null | 6 | -1.49e-16 | -2.693260302 | -5.47e-17 | -2.686468749 | 1.66e-16 | -1.135881638 | 1.29e-15 | -0.247637991 | 2.74947357 | 1890.818081 | null | CC(C)C[C@H](c1nnc([C@H](Cc2ccccc2)N[*])o1)N1CCC[C@H]1C([*])=O |$;;;;;;;;;;;;;;;;;;_R1;;;;;;;;_R2;$| | null | 45.4721733 | 43.10535096 | 13.10535096 | 24.84987153 | 21.82483362 | 6.87762002 | 4.494266662 | 4.494266662 | 2.821253162 | 2.821253162 | 1.791892044 | 1.791892044 | N.D | null | null | null | 140.6447336 | 6.16529574 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 10.19736362 | 44.21023259 | 370.2368762 | 1.592592593 | 2.407407407 | 3.148148148 | 0.571428571 | null | null | null | -2.05 | 27 | 340.257 | 230 | N.D | (2S)-1-[(1R)-1-[5-[(1S)-1-amino-2-phenylethylidene]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]pyrrolidine-2-carboxylic acid | 117684000000.0 | 4.41259561 | 9.239362614 | 4.81580812 | 203.107382 | null | 12.8826333 | 0.421830873 | 12.8826333 | 0.233316836 | 0.979723705 | 0.233316836 | -5.076209205 | -0.421830873 | 3.3233 | 104.2327 | 370.497 | null | null | null | Backbone | 1 | 6 | null | X | 0 | 1 | 1 | 1 | 1 | 2 | 6 | 1 | 6 | 0 | 12 | 0 | 1 | 1 | 146 | null | null | null | null | 14.52150147 | 9.044812797 | 0.0 | 11.78144784 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 10.19736362 | 43.91587777 | 50.42179537 | 27.41517112 | 29.01974585 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 3 | null | 50.37552833 | 6.262212162 | 0.0 | 20.4070867 | 5.893957685 | 57.24916124 | 13.47268658 | 47.55699287 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 40.85006456 | 11.16746209 | 5.893957685 | 101.9552413 | 34.62924448 | 1.411842078 | 0.0 | 0 | null | null | Mono37 | 71.26 | null | 253.2635534 | 0.0 | 11.74217015 | 5.271809952 | -1.574591048 | -9.200755928 | -20.56940536 | -20.78021335 | -17.65256787 | 0.0 | 1.0 | null | null | CN[C@@H](Cc1ccccc1)c1nnc([C@@H](CC(C)C)N2CCC[C@H]2C=O)o1 | [1128] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.682905177 | CC(C)C[C@H](c1nnc([C@@H](N)Cc2ccccc2)o1)N1CCC[C@H]1C(=O)O |
e142fb6245f4b09ca223a7d0d80bf04268d803d2fe9810579cec4c66c64d8047 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 230 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 231 | null | null | null | 9 | -0.12575356 | -2.774251654 | -0.034244556 | -2.806068545 | -1.58e-16 | -1.121587679 | -2.91e-16 | -0.243419837 | 4.06863935 | 654.881276 | null | [*]N(CC([*])=O)CC1CCOCC1 |$_R1;;;;_R2;;;;;;;;$| | null | 23.86180732 | 22.76371018 | 5.763710176 | 12.26650786 | 11.28319283 | 2.783192829 | 1.592265285 | 1.592265285 | 0.835177888 | 0.835177888 | 0.451158122 | 0.451158122 | N.D | null | null | null | 62.88944614 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 23.30289545 | 171.1259288 | 2.0 | 2.75 | 3.333333333 | 0.888888889 | null | null | null | -0.41 | 12 | 154.104 | 231 | N.D | 2-(oxan-4-ylmethylamino)acetic acid | 251497.2686 | 1.590182777 | 5.273443059 | 3.324255156 | 97.57235629 | null | 11.37661746 | 0.381428968 | 11.37661746 | 0.133465202 | 1.039212963 | 0.133465202 | -4.434583333 | -0.381428968 | 0.5437 | 47.104 | 171.24 | null | null | null | Backbone | 0 | 3 | null | G | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 5 | 0 | 1 | 1 | 70 | null | null | null | null | 9.531400138 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 0.0 | 25.61563439 | 33.32241573 | 14.72141102 | null | null | PEPTIDE | 62387349 | H | OH | - | null | null | null | null | null | 1 | null | 32.83429559 | 6.262212162 | 0.0 | 4.899909731 | 5.893957685 | 12.7458498 | 33.08751675 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 44.24963865 | 9.531400138 | 5.893957685 | 36.04874526 | 0.0 | 0.0 | 0.0 | 0 | null | null | Mono38 | 29.54 | null | 134.1098912 | 0.0 | 10.33740449 | 0.0 | 0.0 | -4.379513889 | 0.0 | -10.60437335 | -20.29674178 | 0.0 | 1.0 | null | null | CN(CC=O)CC1CCOCC1 | [1138, 1149, 1158, 1168, 1178, 1189, 1198, 1208, 1218, 1229, 1238, 1248, 1258, 1269, 1278, 1288, 1298, 1309, 1318, 1328, 1338, 1349, 1358, 1368, 1378, 1389, 1398, 1408, 1418, 1429, 1438, 1448, 1458, 1469, 1478, 1488, 1498, 1509, 1518, 1528, 1536, 1540, 1542, 1545, 1548, 1551, 1554, 1558, 1560, 1563, 1566, 1569, 1572, 1... | ['148', '0', '0', '0', '0', '0'] | 148 | [0, 0, 2, 1, 12, 15, 27, 23, 23, 43, 2, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.57826232 | O=C(O)CNCC1CCOCC1 |
94f3d1c9e388012f6728c3e7f733f3a06d29e13460b6b3002ff5f5253ec3d880 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 231 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 232 | null | null | null | 8 | -1.61e-16 | -2.600696549 | -2.82e-16 | -2.742626723 | 1.33e-16 | -1.011441567 | 1.6e-15 | -0.243353055 | 3.642182442 | 788.4562841 | null | [*]N(CCOc1ccccc1)CC([*])=O |$_R1;;;;;;;;;;;;;_R2;$| | null | 23.32590893 | 21.76371018 | 6.763710176 | 12.7079541 | 10.78319283 | 3.283192829 | 1.819327357 | 1.819327357 | 0.945049072 | 0.945049072 | 0.482652825 | 0.482652825 | N.D | null | null | null | 73.65225878 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 20.56137834 | 193.1102787 | 1.714285714 | 2.5 | 3.142857143 | 0.363636364 | null | null | null | -1.35 | 14 | 178.126 | 232 | N.D | 2-(2-phenoxyethylamino)acetic acid | 447802.5096 | 2.245701892 | 6.156726928 | 4.049258949 | 105.3655722 | null | 11.26021679 | 0.492264778 | 11.26021679 | 0.133467177 | 0.821783352 | 0.133467177 | -3.984764857 | -0.492264778 | 1.1961 | 55.498 | 193.246 | null | null | null | Backbone | 0 | 3 | null | G | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 0 | 3 | 0 | 7 | 0 | 0 | 0 | 76 | null | null | null | null | 9.531400138 | 19.94146779 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 18.12725612 | 19.06066432 | 13.35065247 | 18.83368669 | null | null | PEPTIDE | 13236095 | H | OH | - | null | null | null | null | null | 1 | null | 30.09277848 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 0.0 | 26.52853151 | 30.21209354 | 0 | 5.749511833 | null | null | null | null | null | null | null | 4.736862954 | 0.0 | 5.749511833 | 0.0 | 37.69065341 | 4.794537184 | 0.0 | 20.56137834 | 30.21209354 | 0.0 | 0.0 | 0 | null | null | Mono39 | 29.54 | null | 117.380455 | 0.0 | 10.43843343 | 0.0 | 0.0 | -1.159140684 | -4.855594123 | -2.184158292 | -15.45332862 | 0.0 | 1.0 | null | null | CN(CC=O)CCOc1ccccc1 | [1143, 1153, 1162, 1171, 1183, 1193, 1202, 1211, 1223, 1233, 1242, 1251, 1263, 1273, 1282, 1291, 1303, 1313, 1322, 1331, 1343, 1353, 1362, 1371, 1383, 1393, 1402, 1411, 1423, 1433, 1442, 1451, 1463, 1473, 1482, 1491, 1503, 1513, 1522, 1531, 2193, 2194, 2195, 2196, 2197] | ['45', '0', '0', '0', '0', '0'] | 45 | [0, 1, 2, 2, 5, 4, 3, 8, 11, 9, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.635625226 | O=C(O)CNCCOc1ccccc1 |
f7fd21f0cd288e237ec858f3b59b1f220ea57f3534208a2692d67b58978f8d2d | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 232 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 233 | null | null | null | 1 | -1.36e-16 | -2.643325839 | -1.36e-16 | -2.722337242 | -8.65e-18 | -1.046062939 | 2.23e-16 | -0.24573014 | 3.841979024 | 849.5644266 | null | Cn1cc(CCCN([*])CC([*])=O)cn1 |$;;;;;;;;_R1;;;_R2;;;$| | null | 25.1712084 | 23.74988908 | 6.749889077 | 13.35794847 | 11.74576493 | 3.245764932 | 1.921489264 | 1.921489264 | 0.992160541 | 0.992160541 | 0.531750344 | 0.531750344 | N.D | null | null | null | 68.76258678 | 4.794537184 | 0.0 | 4.681802935 | 0.0 | 0 | 0 | 0 | 0 | 5.098681808 | 23.30289545 | 195.1371622 | 2.0 | 2.928571429 | 3.571428571 | 0.6 | null | null | null | -1.16 | 14 | 178.13 | 233 | N.D | 2-[3-(1-methylpyrazol-4-yl)propylamino]acetic acid | 877789.549 | 2.021486247 | 5.544979084 | 3.701138224 | 108.3990857 | null | 11.35013194 | 0.301950615 | 11.35013194 | 0.133465034 | 0.094965698 | 0.133465034 | -4.205434028 | -0.301950615 | 0.4834 | 55.09 | 195.266 | null | null | null | Backbone | 0 | 4 | null | G | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 0 | 4 | 0 | 8 | 0 | 0 | 0 | 78 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 9.581712666 | 0.0 | 5.098681808 | 0.0 | 0.0 | 31.78198788 | 29.59782479 | 18.15278912 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 28.09743264 | 6.262212162 | 0.0 | 14.68039447 | 6.9758269 | 12.7458498 | 19.96954627 | 17.90924191 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 40.91215291 | 18.14328899 | 0.0 | 35.23927185 | 12.34579042 | 0.0 | 0.0 | 0 | null | null | Mono40 | 38.13 | null | 129.0123848 | 0.0 | 10.42114633 | 3.135193977 | -1.346524943 | 0.0 | 0.0 | -12.81345319 | -15.24208028 | 0.0 | 1.0 | null | null | CN(CC=O)CCCc1cnn(C)c1 | [1144, 1154, 1164, 1172, 1184, 1194, 1204, 1212, 1224, 1234, 1244, 1252, 1264, 1274, 1284, 1292, 1304, 1314, 1324, 1332, 1344, 1354, 1364, 1372, 1384, 1394, 1404, 1412, 1424, 1434, 1444, 1452, 1464, 1474, 1484, 1492, 1504, 1514, 1524, 1532] | ['40', '0', '0', '0', '0', '0'] | 40 | [0, 0, 0, 1, 3, 2, 6, 5, 14, 9, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.619752361 | Cn1cc(CCCNCC(=O)O)cn1 |
75ef629e3f2d0e5393c24a83783684e9dbdb5cb20bf5b71ccf4d6a40f13d64ca | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 233 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 234 | null | null | null | 8 | -1.98e-16 | -2.667848406 | -2.59e-16 | -2.756182855 | -5.54e-17 | -1.048572345 | 2e-16 | -0.243448065 | 3.854212726 | 800.0723178 | null | [*]N(CCCN1CCCC1=O)CC([*])=O |$_R1;;;;;;;;;;;;;_R2;$| | null | 26.30940108 | 24.71092377 | 6.710923772 | 13.58611008 | 12.24988908 | 3.249889077 | 1.900248626 | 1.900248626 | 1.033085468 | 1.033085468 | 0.533114507 | 0.533114507 | N.D | null | null | null | 74.05125169 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 24.67365401 | 198.1368278 | 1.928571429 | 2.785714286 | 3.357142857 | 0.8 | null | null | null | -0.9 | 14 | 180.122 | 234 | N.D | 2-[3-(2-oxopyrrolidin-1-yl)propylamino]acetic acid | 995252.2862 | 1.982993352 | 5.751479495 | 3.456277281 | 110.1500794 | null | 12.40939749 | 0.342640198 | 12.40939749 | 0.222132751 | 0.881333617 | 0.222132751 | -4.461597222 | -0.342640198 | 0.1296 | 53.992 | 198.266 | null | null | null | Backbone | 0 | 4 | null | G | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 4 | 0 | 7 | 0 | 1 | 1 | 80 | null | null | null | null | 9.694446915 | 7.632970719 | 0.0 | 5.907179729 | 0.0 | 0.0 | 9.694446915 | 0.0 | 0.0 | 0.0 | 0.0 | 26.21853639 | 39.92802261 | 9.238376797 | null | null | PEPTIDE | 129031459 | H | OH | - | null | null | null | null | null | 1 | null | 34.26272838 | 12.16939189 | 0.0 | 9.799819462 | 0.0 | 19.1187747 | 32.96326564 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 54.93247699 | 9.589074368 | 0.0 | 43.79242872 | 0.0 | 0.0 | 0.0 | 0 | null | null | Mono41 | 40.62 | null | 136.9794428 | 0.0 | 21.81018697 | 0.0 | 0.0 | -2.266493712 | 0.0 | -14.36507216 | -20.82473057 | 0.0 | 1.0 | null | null | CN(CC=O)CCCN1CCCC1=O | [1145, 1156, 1165, 1173, 1185, 1196, 1205, 1213, 1225, 1236, 1245, 1253, 1265, 1276, 1285, 1293, 1305, 1316, 1325, 1333, 1345, 1356, 1365, 1373, 1385, 1396, 1405, 1413, 1425, 1436, 1445, 1453, 1465, 1476, 1485, 1493, 1505, 1516, 1525, 1533] | ['40', '0', '0', '0', '0', '0'] | 40 | [0, 0, 1, 1, 4, 6, 3, 14, 11, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.569552307 | O=C(O)CNCCCN1CCCC1=O |
f65dbcbe3cec9965aacb2b0f92557629801d99a5c4ae4cd5bd86d59f7a0bb7c3 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 234 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 235 | null | null | null | 5 | -0.115797232 | -2.745752276 | -0.034233567 | -2.875252768 | -2.06e-16 | -1.069220797 | -9.05e-17 | -0.243460105 | 3.935016577 | 702.0322908 | null | [*]N(CCN1CCOCC1)CC([*])=O |$_R1;;;;;;;;;;;;_R2;$| | null | 25.43915759 | 24.21092377 | 6.210923772 | 13.13253326 | 11.95401322 | 2.954013222 | 1.638085678 | 1.638085678 | 0.848009706 | 0.848009706 | 0.419893103 | 0.419893103 | n-(2-morpholinoethyl)glycine | null | null | null | 68.64012743 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 24.67365401 | 186.1368278 | 1.846153846 | 2.615384615 | 3.230769231 | 0.888888889 | null | null | null | -0.45 | 13 | 168.111 | 235 | N.D | 2-(2-morpholin-4-ylethylamino)acetic acid | 548397.0153 | 1.793846448 | 6.072407624 | 4.356401919 | 104.7371605 | null | 11.37354615 | 0.378792724 | 11.37354615 | 0.133465822 | 0.916922714 | 0.133465822 | -4.387222222 | -0.378792724 | -0.5507 | 50.82 | 186.255 | null | null | null | Backbone | 0 | 4 | null | G | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 0 | 4 | 0 | 6 | 0 | 1 | 1 | 76 | null | null | null | null | 9.531400138 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 9.799819462 | 0.0 | 0.0 | 0.0 | 0.0 | 6.9758269 | 41.06578286 | 27.83938151 | null | null | PEPTIDE | 28897547 | H | OH | - | null | null | null | null | null | 1 | null | 34.20505415 | 6.262212162 | 0.0 | 9.799819462 | 0.0 | 0.0 | 52.57809581 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 68.64012743 | 9.531400138 | 0.0 | 24.67365401 | 0.0 | 0.0 | 0.0 | 0 | null | null | Mono42 | 32.78 | null | 141.5401698 | 0.0 | 9.423983607 | 0.0 | 0.0 | 0.0 | 0.0 | -2.331520718 | -32.465966 | 0.0 | 1.0 | null | null | CN(CC=O)CCN1CCOCC1 | [1294, 1295, 1296, 1297, 1298, 1299, 1300, 1301, 1302, 1303, 1304, 1305, 1306, 1307, 1308, 1309, 1310, 1311, 1312, 1313, 1314, 1315, 1316, 1317, 1318, 1319, 1320, 1321, 1322, 1323, 1324, 1325, 1326, 1327, 1328, 1329, 1330, 1331, 1332, 1333] | ['40', '0', '0', '0', '0', '0'] | 40 | [0, 0, 1, 3, 1, 3, 5, 11, 8, 8, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.53932233 | O=C(O)CNCCN1CCOCC1 |
a3e0216f885f44f2a560a84b227b46cb6f82f3dfc4547f53561edbde901c1b6d | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 235 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 236 | null | null | null | 4 | -0.016368823 | -2.671088044 | -1.61e-16 | -2.723683602 | -5.22e-16 | -1.078580803 | -4.07e-17 | -0.243423383 | 3.977637312 | 950.3834072 | null | [*]N(CCCCc1ccccc1)CC([*])=O |$_R1;;;;;;;;;;;;;;_R2;$| | null | 27.61880215 | 26.35546189 | 7.355461886 | 14.73482756 | 13.12494454 | 3.624944538 | 2.036079067 | 2.036079067 | 1.075152044 | 1.075152044 | 0.563696945 | 0.563696945 | N.D | null | null | null | 86.0259879 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 26.04441257 | 205.1466642 | 1.533333333 | 2.333333333 | 3.0 | 0.461538462 | null | null | null | -1.15 | 15 | 186.149 | 236 | N.D | 2-(4-phenylbutylamino)acetic acid | 3198234.007 | 2.119265074 | 7.182593617 | 5.327982548 | 118.6017932 | null | 11.42552205 | 0.301950615 | 11.42552205 | 0.133465033 | 0.982238441 | 0.133465033 | -4.385320413 | -0.301950615 | 2.14 | 62.941 | 205.301 | null | null | null | Backbone | 0 | 2 | null | G | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 2 | 0 | 8 | 0 | 0 | 0 | 82 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 30.21209354 | 38.15491278 | 15.07834412 | 16.09216958 | null | null | PEPTIDE | 10354443 | H | OH | - | null | null | null | null | null | 1 | null | 30.83894975 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 19.1187747 | 19.96954627 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 11.16746209 | 0.0 | 44.35371386 | 30.21209354 | 0.0 | 0.0 | 0 | null | null | Mono43 | 20.31 | null | 147.2223722 | 0.0 | 10.40983994 | 0.0 | -1.399827045 | 0.0 | -5.759867699 | -14.90391905 | -12.40193165 | 0.0 | 1.0 | null | null | CN(CC=O)CCCCc1ccccc1 | [1374, 1375, 1376, 1377, 1378, 1379, 1380, 1381, 1382, 1383, 1384, 1385, 1386, 1387, 1388, 1389, 1390, 1391, 1392, 1393, 1394, 1395, 1396, 1397, 1398, 1399, 1400, 1401, 1402, 1403, 1404, 1405, 1406, 1407, 1408, 1409, 1410, 1411, 1412, 1413] | ['40', '0', '0', '0', '0', '0'] | 40 | [1, 1, 6, 3, 6, 2, 1, 8, 9, 3, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.501882926 | O=C(O)CNCCCCc1ccccc1 |
f8877dcffe1f4b0de984ba25a0bb37b2c77d22bf93325da6b38913b39b0dc8b9 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 236 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 237 | null | null | null | 4 | -1.22e-16 | -2.600198461 | -9.31e-17 | -2.656925561 | 1.62e-17 | -1.125620033 | -1.1e-17 | -0.247465507 | 3.878335016 | 878.6729837 | null | CC(C)Cc1cc(CN([*])CC([*])=O)no1 |$;;;;;;;;;_R1;;;_R2;;;$| | null | 26.80096491 | 25.21092377 | 7.210923772 | 14.19726486 | 12.48524967 | 3.485249667 | 2.146384196 | 2.146384196 | 1.073833548 | 1.073833548 | 0.63993095 | 0.63993095 | N.D | null | null | null | 74.5989291 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 9.679758194 | 24.67365401 | 210.1368278 | 2.0 | 2.866666667 | 3.533333333 | 0.636363636 | null | null | null | -1.16 | 15 | 192.133 | 237 | N.D | 2-[[6-(2-methylpropyl)-4H-oxazin-4-yl]methylamino]acetic acid | 2052921.655 | 2.250712482 | 5.655600555 | 4.250713078 | 115.5270984 | null | 11.36600863 | 0.361096581 | 11.36600863 | 0.136812099 | 0.737061839 | 0.136812099 | -3.970455824 | -0.361096581 | 1.5038 | 57.443 | 210.277 | null | null | null | Backbone | 0 | 4 | null | G | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 0 | 4 | 0 | 9 | 0 | 0 | 0 | 84 | null | null | null | null | 9.317632121 | 13.39321814 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 18.86044749 | 12.86978459 | 38.10282308 | 16.30306335 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 33.99128613 | 6.262212162 | 0.0 | 10.05657299 | 5.893957685 | 26.57356882 | 13.47268658 | 17.49659412 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 29.79147173 | 17.66432177 | 5.893957685 | 49.83161366 | 10.56551364 | 0.0 | 0.0 | 0 | null | null | Mono44 | 46.34 | null | 140.9484576 | 0.0 | 10.62894679 | 2.979528061 | -1.471241969 | -5.533531694 | -1.516106859 | -6.055714072 | -19.06367115 | 0.0 | 1.0 | null | null | CC(C)Cc1cc(CN(C)CC=O)no1 | [1454, 1455, 1456, 1457, 1458, 1459, 1460, 1461, 1462, 1463, 1464, 1465, 1466, 1467, 1468, 1469, 1470, 1471, 1472, 1473, 1474, 1475, 1476, 1477, 1478, 1479, 1480, 1481, 1482, 1483, 1484, 1485, 1486, 1487, 1488, 1489, 1490, 1491, 1492, 1493] | ['40', '0', '0', '0', '0', '0'] | 40 | [2, 0, 0, 1, 2, 3, 11, 2, 9, 9, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.667522748 | CC(C)Cc1cc(CNCC(=O)O)no1 |
e89eff3fd5157ff63e1cdc39ffc9f6048f0c65c6bb967a4ca73ad1f76d9b0675 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 237 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 238 | null | null | null | 4 | -1.19e-16 | -2.569567636 | -5.35e-17 | -2.659957544 | 7.38e-16 | -0.991595515 | 10.14042861 | -0.243377149 | 3.122455927 | 1184.146998 | null | [*]N(CC([*])=O)Cc1ccccc1Cn1cccn1 |$_R1;;;;_R2;;;;;;;;;;;;;;$| | null | 27.63531001 | 25.74988908 | 8.749889077 | 15.53337495 | 12.99576493 | 4.495764932 | 2.783292662 | 2.783292662 | 1.65396394 | 1.65396394 | 1.002406292 | 1.002406292 | N.D | null | null | null | 91.31331479 | 4.794537184 | 0.0 | 4.681802935 | 0.0 | 0 | 0 | 0 | 0 | 5.098681808 | 23.30289545 | 243.1371622 | 1.555555556 | 2.388888889 | 3.055555556 | 0.285714286 | null | null | null | -1.94 | 18 | 226.174 | 238 | N.D | 2-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]ethanol | 9968553.38 | 3.139830454 | 6.117649582 | 3.275036089 | 130.7262956 | null | 11.62044962 | 0.301950387 | 11.62044962 | 0.133477732 | 0.05265936 | 0.133477732 | -3.895377693 | -0.301950387 | 1.5621 | 70.169 | 243.31 | null | null | null | Backbone | 0 | 4 | null | G | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 0 | 4 | 0 | 7 | 0 | 0 | 0 | 94 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 9.581712666 | 0.0 | 5.098681808 | 0.0 | 24.16967483 | 24.14514859 | 25.69644289 | 28.07206349 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 2 | null | 28.09743264 | 6.262212162 | 0.0 | 14.68039447 | 0.0 | 12.99371937 | 13.47268658 | 53.68478694 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 34.41529322 | 17.78825655 | 0.0 | 34.42979844 | 42.55788396 | 0.0 | 0.0 | 0 | null | null | Mono45 | 38.13 | null | 134.1210786 | 0.0 | 10.89258728 | 3.349776838 | -2.782693689 | 0.0 | -5.741880656 | -4.144533056 | -15.02766868 | 0.0 | 1.0 | null | null | CN(CC=O)Cc1ccccc1Cn1cccn1 | [1494, 1495, 1496, 1497, 1498, 1499, 1500, 1501, 1502, 1503, 1504, 1505, 1506, 1507, 1508, 1509, 1510, 1511, 1512, 1513, 1514, 1515, 1516, 1517, 1518, 1519, 1520, 1521, 1522, 1523, 1524, 1525, 1526, 1527, 1528, 1529, 1530, 1531, 1532, 1533] | ['40', '0', '0', '0', '0', '0'] | 40 | [1, 0, 0, 0, 4, 2, 8, 10, 6, 8, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.722656831 | O=C(O)CNCc1ccccc1Cn1cccn1 |
ba6e6206a6890be41eb464848e3333f2228ddb009c17c2d41033a34fc4a5d005 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 238 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 239 | null | null | null | 1 | -2.35e-16 | -2.715932785 | -2.65e-16 | -2.917018289 | -2.05e-16 | -1.099071898 | 1.42e-16 | -0.247186091 | 3.623852243 | 1721.012875 | null | CC(C)(C)NC(=O)[C@H]([C@H](CSc1ccccc1)N[*])N1CCC[C@H]1C([*])=O |$;;;;;;;;;;;;;;;;;;_R1;;;;;;;_R2;$| | null | 46.05795974 | 43.56638566 | 13.38288224 | 24.67803878 | 21.77617136 | 7.198240746 | 4.242513911 | 5.059010492 | 2.427258164 | 3.130917693 | 1.514863381 | 2.060042311 | N.D | null | null | null | 150.6301626 | 12.33059148 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 39.83416517 | 377.2136982 | 1.692307692 | 2.461538462 | 3.115384615 | 0.6 | null | null | null | -1.37 | 26 | 346.306 | 239 | N.D | (2S)-1-[(2S,3R)-3-amino-1-(tert-butylamino)-1-oxo-4-phenylsulfanylbutan-2-yl]pyrrolidine-2-carboxylic acid | 56839021436.0 | 4.288434013 | 9.532376445 | 5.825952341 | 204.5106726 | null | 14.96616748 | 0.350089639 | 14.96616748 | 0.238929228 | 0.944173635 | 0.238929228 | -5.651890944 | -0.350089639 | 2.3133 | 107.4894 | 377.554 | null | null | null | Backbone | 2 | 5 | null | P | 0 | 1 | 1 | 1 | 0 | 1 | 5 | 2 | 6 | 0 | 9 | 0 | 1 | 1 | 144 | null | null | null | null | 15.41416389 | 15.06270527 | 1.411842078 | 5.907179729 | 0.0 | 0.0 | 9.694446915 | 0.0 | 0.0 | 11.76188495 | 18.12725612 | 58.85905015 | 50.94318776 | 15.61320236 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 2 | null | 52.16475665 | 23.93127684 | 0.0 | 15.51953644 | 0.0 | 61.78961229 | 19.17764347 | 30.21209354 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 11.76188495 | 59.83954775 | 9.589074368 | 0.0 | 73.05352428 | 35.10757701 | 2.823684157 | 0.0 | 0 | null | null | Mono46 | 61.44 | null | 255.4515221 | -0.944173635 | 25.14540391 | -3.166227051 | -9.750859503 | -3.469295267 | -22.39318383 | -12.13481701 | -23.57170304 | 0.0 | 1.0 | null | null | CN[C@@H](CSc1ccccc1)[C@@H](C(=O)NC(C)(C)C)N1CCC[C@H]1C=O | [1825, 1832, 1833, 1834, 1835] | ['5', '0', '0', '0', '0', '0'] | 5 | [0, 0, 0, 0, 0, 0, 0, 1, 4, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.537737189 | CC(C)(C)NC(=O)[C@H]([C@@H](N)CSc1ccccc1)N1CCC[C@H]1C(=O)O |
638e8ccf5764fc771419fd0224e2d7e06a08838e6ff490f37097047ce55e171b | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 239 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 240 | null | null | null | 6 | -2.43e-16 | -2.679792917 | -6.21e-16 | -2.836472575 | -1.94e-16 | -1.099040267 | -4.08e-16 | -0.246915157 | 3.308376579 | 1180.266069 | null | CC(C)(C)NC(=O)[C@H]([C@@H]1CN1[*])N1CCC[C@H]1C([*])=O |$;;;;;;;;;;;_R1;;;;;;;_R2;$| | null | 35.88675135 | 34.15813737 | 9.158137367 | 18.74081062 | 17.14431627 | 4.697102672 | 3.419675817 | 3.419675817 | 1.979936897 | 1.979936897 | 1.241577315 | 1.241577315 | N.D | null | null | null | 104.1426998 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 34.31004743 | 267.194677 | 1.789473684 | 2.578947368 | 3.157894737 | 0.857142857 | null | null | null | -0.94 | 19 | 242.173 | 240 | N.D | (2S)-1-[(1S)-1-[(2S)-aziridin-2-yl]-2-(tert-butylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid | 199713029.9 | 2.707614393 | 5.210493864 | 3.335336708 | 150.0467291 | null | 14.20065098 | 0.350089218 | 14.20065098 | 0.238957486 | 0.706527305 | 0.238957486 | -5.001180556 | -0.350089218 | 0.247 | 73.8937 | 267.373 | null | null | null | Backbone | 1 | 5 | null | P | 0 | 2 | 2 | 0 | 0 | 0 | 4 | 1 | 5 | 0 | 5 | 0 | 2 | 2 | 108 | null | null | null | null | 10.10435054 | 13.65086319 | 1.411842078 | 5.907179729 | 0.0 | 0.0 | 14.59435665 | 0.0 | 0.0 | 0.0 | 0.0 | 46.77421274 | 45.46884853 | 10.13016814 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 2 | null | 43.89912179 | 12.16939189 | 0.0 | 15.10963281 | 0.0 | 56.89412881 | 19.96954627 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 65.53136028 | 9.589074368 | 0.0 | 66.1997315 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono47 | 52.42 | null | 199.0782546 | 0.0 | 24.83540604 | -1.496258031 | -4.764588176 | -3.109490741 | -13.92659073 | -11.35840549 | -25.92499409 | 0.0 | 1.0 | null | null | CN1C[C@H]1[C@@H](C(=O)NC(C)(C)C)N1CCC[C@H]1C=O | [1826] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.585768078 | CC(C)(C)NC(=O)[C@H]([C@@H]1CN1)N1CCC[C@H]1C(=O)O |
53d1b051fd60240192a495de0acda0731ce3b36fc971c036243ddc87cb366cd0 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 240 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 241 | null | null | null | 2 | -1.22e-16 | -2.644646293 | -8.35e-17 | -2.722665835 | 7.02e-16 | -1.046037198 | 10.18071544 | -0.243366443 | 3.947821103 | 867.9572859 | null | [*]N(CCCc1ccc(F)cc1F)CC([*])=O |$_R1;;;;;;;;;;;;;;;_R2;$| | null | 25.11880215 | 22.61139083 | 7.611390832 | 13.48482756 | 11.25290901 | 3.752909011 | 2.28904354 | 2.28904354 | 1.248879839 | 1.248879839 | 0.668417986 | 0.668417986 | N.D | null | null | null | 79.20266726 | 13.57536728 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.56137834 | 227.1121705 | 1.6875 | 2.5 | 3.1875 | 0.416666667 | null | null | null | -1.29 | 16 | 212.134 | 241 | N.D | 2-[3-(2,5-difluorocyclohepta-1,3,6-trien-1-yl)propylamino]ethanol | 944001.3161 | 3.132436521 | 6.326754474 | 4.06348951 | 114.9480399 | null | 14.47182569 | 0.301950615 | 14.47182569 | 0.133465034 | 1.019419879 | 0.133465034 | -4.333723191 | -0.301950615 | 2.0281 | 58.24 | 227.254 | null | null | null | Backbone | 0 | 2 | null | X | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 4 | 0 | 7 | 0 | 0 | 0 | 88 | null | null | null | null | 4.794537184 | 19.2674124 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 8.780830095 | 0.0 | 0.0 | 6.042418708 | 37.82440659 | 18.37924571 | 13.35065247 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 34.13674562 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 12.7458498 | 19.96954627 | 35.3251493 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 8.780830095 | 0.0 | 0.0 | 31.13166816 | 11.16746209 | 11.63444168 | 32.49775474 | 18.12725612 | 0.0 | 0.0 | 0 | null | null | Mono48 | 20.31 | null | 141.3890026 | 0.0 | 10.29838194 | 0.0 | -1.790714758 | -4.047164418 | -4.859031557 | -10.74397672 | -12.32983042 | 0.0 | 1.0 | null | null | CN(CC=O)CCCc1ccc(F)cc1F | [1855, 1856, 1857, 1858, 1859] | ['5', '0', '0', '0', '0', '0'] | 5 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.692953408 | O=C(O)CNCCCc1ccc(F)cc1F |
616dcd9dfafdc66de0826cef21fe459c25d4d146b009885c36677ec3e1dabf55 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 241 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 242 | null | null | null | 9 | -1.51e-17 | -2.554656427 | -6.75e-17 | -2.774018302 | 0.652821398 | -0.98586908 | 10.48323278 | -0.244098474 | 3.552310931 | 785.5632481 | null | [*]N[C@@H](COCc1cncc(F)c1)C([*])=O |$_R1;;;;;;;;;;;;;;_R2;$| | null | 22.45566545 | 20.08888824 | 7.088888245 | 12.30308912 | 9.892995459 | 3.445781863 | 2.01805092 | 2.01805092 | 1.065788479 | 1.065788479 | 0.538277531 | 0.538277531 | N.D | null | null | null | 67.45259683 | 9.184952232 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 9.720841475 | 17.86094475 | 212.0961059 | 2.133333333 | 3.0 | 3.733333333 | 0.4 | null | null | null | -1.33 | 15 | 199.12 | 242 | N.D | (2S)-2-amino-3-[(5-fluoropyridin-3-yl)methoxy]propanoic acid | 293922.2642 | 3.085145941 | 6.209364113 | 4.138250897 | 105.7888997 | null | 13.71056184 | 0.374630721 | 13.71056184 | 0.141341132 | 0.874640443 | 0.141341132 | -4.013417068 | -0.374630721 | 0.5242 | 52.7627 | 212.224 | null | null | null | Backbone | 1 | 4 | null | S | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 1 | 5 | 0 | 7 | 0 | 0 | 0 | 82 | null | null | null | null | 14.84121349 | 14.86203364 | 0.0 | 0.0 | 0.0 | 0.0 | 4.983978521 | 4.390415048 | 0.0 | 0.0 | 0.0 | 18.5816971 | 10.28517088 | 36.27482661 | null | null | PEPTIDE | 142490835 | H | OH | - | null | null | null | null | null | 1 | null | 31.78275994 | 6.262212162 | 0.0 | 10.29379187 | 0.0 | 12.57687771 | 13.53481214 | 29.76888146 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 4.390415048 | 0.0 | 0.0 | 30.79889529 | 16.09038538 | 5.817220841 | 22.01255417 | 18.38820913 | 1.411842078 | 0.0 | 0 | null | null | Mono49 | 51.22 | null | 114.0486771 | 0.0 | 14.51878994 | -0.874640443 | -1.31012141 | -1.66911995 | -5.324761236 | -4.639414832 | -11.24940914 | 0.0 | 1.0 | null | null | CN[C@H](C=O)COCc1cncc(F)c1 | [2005, 2006, 2119, 2120] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.698521499 | N[C@@H](COCc1cncc(F)c1)C(=O)O |
47c39a3cab2555097681630bd16ae5aad4b2d9621d633023224f88707c120e65 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 242 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 243 | null | null | null | 1 | -9.25e-17 | -2.560268779 | 1.02e-16 | -2.78394431 | 0.621034438 | -0.984892147 | 11.77999433 | -0.244076314 | 6.150383769 | 521.5393224 | null | [*]N[C@@H](COCC(F)(F)C(F)F)C([*])=O |$_R1;;;;;;;;;;;;;_R2;$| | null | 20.86180732 | 17.27556807 | 6.275568068 | 10.55518299 | 8.262728573 | 2.815514977 | 1.703462339 | 1.703462339 | 0.772745609 | 0.772745609 | 0.242996882 | 0.242996882 | N.D | null | null | null | 50.00774092 | 22.35619737 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 15.11942764 | 217.0725915 | 1.928571429 | 2.571428571 | 3.0 | 0.857142857 | null | null | null | -0.69 | 14 | 206.074 | 243 | N.D | (2S)-2-amino-3-(2,2,3,3-tetrafluoropropoxy)propanoic acid | 40165.95351 | 3.712014075 | 5.919368004 | 4.51930876 | 93.92870697 | null | 13.2942967 | 0.372877337 | 13.2942967 | 0.329662079 | 1.136513133 | 0.329662079 | -6.007763487 | -0.372877337 | 0.6903 | 40.6817 | 217.162 | null | null | null | Backbone | 1 | 3 | null | S | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 7 | 0 | 8 | 0 | 0 | 0 | 84 | null | null | null | null | 14.84121349 | 16.9745566 | 0.0 | 0.0 | 0.0 | 12.32402555 | 0.0 | 8.780830095 | 8.780830095 | 0.0 | 0.0 | 6.9758269 | 4.112275669 | 19.43067049 | null | null | PEPTIDE | 142490713 | H | OH | - | null | null | null | null | null | 0 | null | 42.21248797 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 18.34191802 | 20.09379739 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 17.56166019 | 0.0 | 0.0 | 44.69792757 | 9.531400138 | 0.0 | 13.70758556 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono50 | 38.33 | null | 130.5470209 | 0.0 | 11.18528168 | -1.136513133 | 0.0 | -6.007763487 | -4.264888039 | -8.353899164 | -13.30257204 | 0.0 | 1.0 | null | null | CN[C@H](C=O)COCC(F)(F)C(F)F | [2121, 2122] | ['2', '0', '0', '0', '0', '0'] | 2 | [0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.503361906 | N[C@@H](COCC(F)(F)C(F)F)C(=O)O |
f1596bfaa045188cde707d8a0bd3d27196a0ebdf9ac4c5887ceb4745021ef539 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 243 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 244 | null | null | null | 4 | -3.1e-16 | -2.799042965 | -1.33e-16 | -2.769853788 | 7.71e-33 | -1.139685373 | -9.74e-17 | -0.244322203 | 4.356171104 | 892.7948122 | null | CN([*])[C@@H](CCC1CCCC(F)(F)C1)C([*])=O |$;;_R1;;;;;;;;;;;;;_R2;$| | null | 30.65470054 | 28.61139083 | 7.611390832 | 15.55940108 | 14.25290901 | 3.752909011 | 2.485472111 | 2.485472111 | 1.315165316 | 1.315165316 | 0.702998291 | 0.702998291 | N.D | null | null | null | 81.18570442 | 4.794537184 | 8.780830095 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 28.78592968 | 233.1591207 | 1.9375 | 2.6875 | 3.3125 | 0.916666667 | null | null | null | -0.51 | 16 | 212.134 | 244 | N.D | (2S)-4-(3,3-difluorocyclohexyl)-2-(methylamino)butanoic acid | 6526540.979 | 2.442533124 | 5.709781036 | 4.160618689 | 125.5045902 | null | 15.09792013 | 0.301626531 | 15.09792013 | 0.247970047 | 1.288145668 | 0.247970047 | -5.829680414 | -0.301626531 | 2.7212 | 59.678 | 233.302 | null | null | null | Backbone | 0 | 2 | null | X | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 4 | 0 | 7 | 1 | 0 | 1 | 94 | null | null | null | null | 9.694446915 | 7.632970719 | 0.0 | 5.922529168 | 0.0 | 0.0 | 0.0 | 8.780830095 | 0.0 | 0.0 | 6.372924901 | 38.96438619 | 38.79026237 | 7.388651025 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 42.36129696 | 6.262212162 | 0.0 | 4.899909731 | 5.893957685 | 50.17797104 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 8.780830095 | 0.0 | 0.0 | 37.05419733 | 4.794537184 | 5.893957685 | 67.02347909 | 0.0 | 0.0 | 0.0 | 0 | null | null | Mono51 | 20.31 | null | 191.5655744 | 0.0 | 10.87321716 | 0.0 | 0.0 | -11.01816964 | -4.855481151 | -32.65439432 | -8.494079743 | 0.0 | 1.0 | null | null | CN(C)[C@H](C=O)CCC1CCCC(F)(F)C1 | [2159, 2160, 2161, 2162, 2163, 2164, 2165, 2166] | ['8', '0', '0', '0', '0', '0'] | 8 | [0, 0, 0, 0, 0, 0, 0, 0, 6, 2, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.680440344 | CN[C@@H](CCC1CCCC(F)(F)C1)C(=O)O |
2066998e589e1d6fc9d970b0aa255b26234997c022f23ca73b798c755e0aef56 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 244 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 245 | null | null | null | 9 | -4.77e-16 | -2.801761607 | -2.43e-16 | -2.768573275 | -1.33e-16 | -1.140277301 | 1.4e-16 | -0.244322203 | 4.356171104 | 892.7948122 | null | CN([*])[C@@H](CCC1CCC(F)(F)CC1)C([*])=O |$;;_R1;;;;;;;;;;;;;_R2;$| | null | 30.65470054 | 28.61139083 | 7.611390832 | 15.55940108 | 14.25290901 | 3.752909011 | 2.485472111 | 2.485472111 | 1.315165316 | 1.315165316 | 0.655752732 | 0.655752732 | N.D | null | null | null | 81.18570442 | 13.57536728 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 28.78592968 | 233.1591207 | 1.8125 | 2.4375 | 2.9375 | 0.916666667 | null | null | null | -0.51 | 16 | 212.134 | 245 | N.D | (2S)-4-(4,4-difluorocyclohexyl)-2-(methylamino)butanoic acid | 6526540.979 | 2.442533124 | 5.709781036 | 4.160618689 | 125.5045902 | null | 14.77456691 | 0.301626531 | 14.77456691 | 0.247727092 | 1.268469742 | 0.247727092 | -5.659668092 | -0.301626531 | 2.7212 | 59.678 | 233.302 | null | null | null | Backbone | 0 | 2 | null | X | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 4 | 0 | 7 | 1 | 0 | 1 | 94 | null | null | null | null | 9.694446915 | 7.632970719 | 0.0 | 5.922529168 | 0.0 | 0.0 | 0.0 | 8.780830095 | 0.0 | 0.0 | 0.0 | 45.33731109 | 38.79026237 | 7.388651025 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 42.36129696 | 6.262212162 | 0.0 | 4.899909731 | 5.893957685 | 50.17797104 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 8.780830095 | 0.0 | 0.0 | 37.05419733 | 4.794537184 | 5.893957685 | 67.02347909 | 0.0 | 0.0 | 0.0 | 0 | null | null | Mono52 | 20.31 | null | 191.3377503 | 0.0 | 10.90696716 | 0.0 | 0.0 | -10.71315732 | -4.826782171 | -32.82217969 | -8.465931595 | 0.0 | 1.0 | null | null | CN(C)[C@H](C=O)CCC1CCC(F)(F)CC1 | [2167, 2168] | ['2', '0', '0', '0', '0', '0'] | 2 | [0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.680440344 | CN[C@@H](CCC1CCC(F)(F)CC1)C(=O)O |
f6b990f4f4762b0fd7b6c184c83956d682e9a6e6bc984b292e7db4e439fff4fc | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 245 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 246 | null | null | null | 1 | -3.22e-16 | -2.551164529 | -2.27e-16 | -2.749354316 | -6.34e-17 | -0.976161906 | 2.42e-16 | -0.246561799 | 3.968717871 | 875.6899431 | null | CN(C)c1ccc(C[C@H](N[*])C([*])=O)cn1 |$;;;;;;;;;;_R1;;_R2;;;$| | null | 25.82590893 | 24.24988908 | 7.249889077 | 13.92931567 | 11.96658532 | 3.519371729 | 2.195096061 | 2.195096061 | 1.236593277 | 1.236593277 | 0.642948338 | 0.642948338 | N.D | null | null | null | 74.52937048 | 4.794537184 | 0.0 | 4.899909731 | 0.0 | 0 | 0 | 0 | 0 | 4.983978521 | 23.34397898 | 207.1371622 | 2.0 | 2.866666667 | 3.533333333 | 0.454545455 | null | null | null | -1.42 | 15 | 190.141 | 246 | N.D | (2S)-2-amino-3-[6-(dimethylamino)pyridin-3-yl]propanoic acid | 1341770.701 | 2.298190844 | 5.458332887 | 3.324767156 | 114.2544769 | null | 11.80020987 | 0.362747345 | 11.80020987 | 0.1367273 | 0.332760141 | 0.1367273 | -3.881718159 | -0.362747345 | 0.477 | 61.1797 | 207.277 | null | null | null | Backbone | 1 | 4 | null | X | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 1 | 4 | 0 | 8 | 0 | 0 | 0 | 82 | null | null | null | null | 15.00426027 | 14.86267557 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 4.983978521 | 0.0 | 0.0 | 6.042418708 | 24.954622 | 35.20289313 | 11.50092669 | null | null | PEPTIDE | 96864375 | H | OH | - | null | null | null | null | null | 1 | null | 28.13851616 | 12.08007494 | 0.0 | 10.29379187 | 0.0 | 12.39081737 | 25.82739043 | 23.82118412 | 0 | 0.0 | null | null | null | null | null | null | null | 10.20972308 | 5.817862778 | 0.0 | 0.0 | 38.19156385 | 11.16746209 | 0.0 | 27.49558839 | 18.25773263 | 1.411842078 | 0.0 | 0 | null | null | Mono53 | 45.23 | null | 128.4546122 | 0.0 | 14.74371815 | -0.816551398 | -1.389459562 | -1.230665194 | -6.592240646 | -7.432040685 | -10.4873729 | 0.0 | 1.0 | null | null | CN[C@H](C=O)Cc1ccc(N(C)C)nc1 | [2169, 2170, 2171, 2172, 2173, 2174, 2175] | ['7', '0', '0', '0', '0', '0'] | 7 | [0, 0, 0, 0, 0, 0, 0, 0, 7, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.713185486 | CN(C)c1ccc(C[C@H](N)C(=O)O)cn1 |
3b87a9a7c58c3e607f08ea645cf2589327c0c12cb5ee376702494258a36e9504 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 246 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 247 | null | null | null | 7 | -0.183934758 | -2.593356355 | -0.034245984 | -2.786561942 | -2.11e-16 | -1.090485301 | -1.58e-16 | -0.246560363 | 6.266134488 | 530.3135038 | null | C[C@H](O)COC[C@H](N[*])C([*])=O |$;;;;;;;;_R1;;_R2;$| | null | 21.5689141 | 20.17195847 | 5.171958467 | 11.11584316 | 9.619172062 | 2.263710176 | 1.197782632 | 1.197782632 | 0.49991234 | 0.49991234 | 0.186678541 | 0.186678541 | N.D | null | null | null | 50.61562551 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 9.845671145 | 20.66290297 | 161.1051933 | 2.272727273 | 3.181818182 | 3.727272727 | 0.857142857 | null | null | null | -0.45 | 11 | 146.081 | 247 | N.D | (2S)-2-amino-3-[(2S)-2-hydroxypropoxy]propanoic acid | 71333.1506 | 1.596453267 | 6.272355742 | 5.968848168 | 87.76735137 | null | 11.40123461 | 0.391019009 | 11.40123461 | 0.210550179 | 0.936576909 | 0.210550179 | -4.137337963 | -0.391019009 | -0.8293 | 41.4115 | 161.201 | null | null | null | Backbone | 2 | 4 | null | S | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 4 | 0 | 9 | 0 | 0 | 0 | 66 | null | null | null | null | 19.95002168 | 9.044812797 | 0.0 | 1.431199657 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.82771902 | 8.224551337 | 33.44043232 | null | null | PEPTIDE | 142490702 | H | OH | - | null | null | null | null | null | 0 | null | 33.87191164 | 6.262212162 | 1.431199657 | 5.309813353 | 0.0 | 18.94980261 | 20.09379739 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 44.99392789 | 9.531400138 | 0.0 | 24.67175335 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono54 | 58.56 | null | 111.940067 | 0.0 | 11.40123461 | 2.600126252 | 0.0 | 0.0 | -4.010636338 | -6.215466152 | -15.54865871 | 0.0 | 1.0 | null | null | CN[C@H](C=O)COC[C@H](C)O | [2198] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.49918476 | C[C@H](O)COC[C@H](N)C(=O)O |
d7cbf177bac56ce9380159d70dff5faa1131a6a3a55937bf087a3f3d9e8a9bbe | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 247 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 248 | null | null | null | 7 | -3.24e-16 | -2.639846378 | -0.032378789 | -2.79316206 | -9.1e-17 | -1.108046993 | -1.09e-15 | -0.246758412 | 6.726893154 | 593.2699362 | null | CC(C)(O)COC[C@H](N[*])C([*])=O |$;;;;;;;;;_R1;;_R2;$| | null | 24.0689141 | 22.67195847 | 5.671958467 | 12.36584316 | 10.86917206 | 2.513710176 | 1.549844705 | 1.549844705 | 0.550943376 | 0.550943376 | 0.212194059 | 0.212194059 | N.D | null | null | null | 56.98855042 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 9.845671145 | 23.40442008 | 175.1208434 | 2.25 | 3.083333333 | 3.583333333 | 0.875 | null | null | null | -0.45 | 12 | 158.092 | 248 | N.D | (2S)-2-amino-3-(2-hydroxy-2-methylpropoxy)propanoic acid | 214186.3717 | 1.693728117 | 5.240595172 | 6.272355742 | 96.94223449 | null | 11.53390243 | 0.388067961 | 11.53390243 | 0.210946094 | 1.000671296 | 0.210946094 | -4.341189059 | -0.388067961 | -0.4392 | 46.0285 | 175.228 | null | null | null | Backbone | 2 | 4 | null | S | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 4 | 0 | 10 | 0 | 0 | 0 | 72 | null | null | null | null | 19.95002168 | 9.044812797 | 0.0 | 1.431199657 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 20.67961113 | 12.33682701 | 31.59070655 | null | null | PEPTIDE | 142490730 | H | OH | - | null | null | null | null | null | 0 | null | 36.61342875 | 6.262212162 | 1.431199657 | 5.309813353 | 0.0 | 25.32272751 | 20.09379739 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 44.51496068 | 9.531400138 | 0.0 | 34.26516258 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono55 | 58.56 | null | 128.3334019 | 0.0 | 11.53390243 | 2.671448531 | -4.195263487 | 0.0 | -4.136061508 | -2.412422052 | -20.37833912 | 0.0 | 1.0 | null | null | CN[C@H](C=O)COCC(C)(C)O | [2199, 2200, 2201, 2202, 2203, 2204, 2205] | ['7', '0', '0', '0', '0', '0'] | 7 | [0, 0, 0, 0, 0, 0, 0, 0, 6, 1, 0, 0, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.537314698 | CC(C)(O)COC[C@H](N)C(=O)O |
eb9e43d70477debe97316121d5b20c19a5ece48f30301137377deacf3526d355 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 248 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 249 | null | null | null | 5 | -3.19e-16 | -2.66890858 | -0.034195147 | -2.785710465 | -1.75e-16 | -1.123741527 | -2.27e-16 | -0.246762607 | 6.894842886 | 679.6277195 | null | CC(C)(O)CCOC[C@H](N[*])C([*])=O |$;;;;;;;;;;_R1;;_R2;$| | null | 26.5689141 | 25.17195847 | 6.171958467 | 13.61584316 | 12.11917206 | 2.763710176 | 1.674844705 | 1.674844705 | 0.63427671 | 0.63427671 | 0.237709577 | 0.237709577 | N.D | null | null | null | 63.36147532 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 9.845671145 | 26.14593719 | 189.1364935 | 2.153846154 | 3.0 | 3.538461538 | 0.888888889 | null | null | null | -0.45 | 13 | 170.103 | 249 | N.D | (2S)-2-amino-3-(3-hydroxy-3-methylbutoxy)propanoic acid | 737065.8486 | 1.793846448 | 6.072407624 | 7.896320346 | 106.1171176 | null | 11.60421686 | 0.390381126 | 11.60421686 | 0.210828114 | 1.038948413 | 0.210828114 | -4.481721821 | -0.390381126 | -0.0491 | 50.6455 | 189.255 | null | null | null | Backbone | 2 | 4 | null | S | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 4 | 0 | 11 | 0 | 0 | 0 | 78 | null | null | null | null | 19.95002168 | 9.044812797 | 0.0 | 1.431199657 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 27.05253604 | 21.63732936 | 25.0317213 | null | null | PEPTIDE | 142490762 | H | OH | - | null | null | null | null | null | 0 | null | 39.35494586 | 6.262212162 | 1.431199657 | 5.309813353 | 0.0 | 31.69565242 | 20.09379739 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 44.51496068 | 9.531400138 | 0.0 | 43.37960459 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono56 | 58.56 | null | 144.7244673 | 0.0 | 11.60421686 | 2.647547162 | -4.326468608 | 0.0 | -4.202255173 | -6.94039424 | -20.84044659 | 0.0 | 1.0 | null | null | CN[C@H](C=O)COCCC(C)(C)O | [2206, 2207, 2208, 2209, 2210, 2211] | ['6', '0', '0', '0', '0', '0'] | 6 | [0, 0, 0, 0, 0, 0, 0, 0, 5, 0, 1, 0, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.435325161 | CC(C)(O)CCOC[C@H](N)C(=O)O |
895267616a026c557239d41fbbe0c271b45e9e920fd6b57a975d69beb7574b75 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 249 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 250 | null | null | null | 7 | -2.37e-16 | -2.664946482 | -3.61e-16 | -2.799387727 | -1.31e-17 | -1.099052189 | -2.73e-16 | -0.247171812 | 6.85719423 | 773.8899267 | null | CC(C)(C)NC(=O)COC[C@H](N[*])C([*])=O |$;;;;;;;;;;;;_R1;;_R2;$| | null | 29.01650786 | 27.11917206 | 7.119172062 | 14.87056713 | 13.10535096 | 3.210923772 | 1.996024647 | 1.996024647 | 0.763775194 | 0.763775194 | 0.359124438 | 0.359124438 | N.D | null | null | null | 74.99531006 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 27.49733817 | 216.1473925 | 1.866666667 | 2.6 | 3.133333333 | 0.8 | null | null | null | -0.94 | 15 | 196.121 | 250 | N.D | (2S)-2-amino-3-[2-(tert-butylamino)-2-oxoethoxy]propanoic acid | 2385490.623 | 2.194148292 | 6.526490931 | 8.081329033 | 118.7755671 | null | 12.64985462 | 0.369559085 | 12.64985462 | 0.245897153 | 1.063539659 | 0.245897153 | -4.448827948 | -0.369559085 | -0.2954 | 57.6264 | 216.281 | null | null | null | Backbone | 2 | 5 | null | S | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 5 | 0 | 7 | 0 | 0 | 0 | 88 | null | null | null | null | 20.15102684 | 15.60379804 | 1.411842078 | 5.907179729 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0.0 | 27.53150325 | 21.98802793 | 19.43067049 | null | null | PEPTIDE | 142490747 | H | OH | - | null | null | null | null | null | 0 | null | 41.82327549 | 12.16939189 | 0.0 | 10.61962671 | 0.0 | 32.11249407 | 20.09379739 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 43.820007 | 14.32593732 | 0.0 | 45.22933036 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | Mono57 | 67.43 | null | 152.0890438 | 0.0 | 24.26310348 | -2.362701011 | -4.405802351 | -2.754681595 | -4.228266723 | -2.484791706 | -25.28257059 | 0.0 | 1.0 | null | null | CN[C@H](C=O)COCC(=O)NC(C)(C)C | [2215, 2216] | ['2', '0', '0', '0', '0', '0'] | 2 | [0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.59842663 | CC(C)(C)NC(=O)COC[C@H](N)C(=O)O |
af7c024f250be8939a0889fa1c3e1eee73ef2ba8598f0c2d93f82403efaeaf1f | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 250 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 251 | null | null | null | 5 | -3.37e-16 | -2.764497131 | -1.4e-16 | -2.864043447 | -5.17e-17 | -1.071051326 | -3.66e-33 | -0.243460825 | 4.060747387 | 776.5373237 | null | [*]N(CCN1CCC(F)(F)CC1)CC([*])=O |$_R1;;;;;;;;;;;;;;_R2;$| | null | 27.23205081 | 25.05860443 | 7.058604427 | 13.92542648 | 12.4237294 | 3.423729405 | 2.156292505 | 2.156292505 | 1.080446176 | 1.080446176 | 0.540917469 | 0.540917469 | N.D | null | null | null | 74.19053592 | 13.57536728 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 24.67365401 | 220.1387196 | 1.733333333 | 2.4 | 2.933333333 | 0.9 | null | null | null | -0.55 | 15 | 202.119 | 251 | N.D | 2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]acetic acid | 1272093.983 | 2.48246431 | 5.510890425 | 4.661160381 | 114.3196282 | null | 14.54951193 | 0.301950609 | 14.54951193 | 0.250136768 | 1.174221466 | 0.250136768 | -5.484367861 | -0.301950609 | 0.8482 | 54.182 | 220.263 | null | null | null | Backbone | 0 | 3 | null | G | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 5 | 0 | 6 | 0 | 1 | 1 | 88 | null | null | null | null | 9.694446915 | 7.632970719 | 0.0 | 0.0 | 5.922529168 | 0.0 | 4.899909731 | 8.780830095 | 0.0 | 0.0 | 0.0 | 6.9758269 | 59.29466688 | 9.238376797 | null | null | PEPTIDE | 146471778 | H | OH | - | null | null | null | null | null | 1 | null | 38.24902129 | 6.262212162 | 0.0 | 9.799819462 | 0.0 | 18.66837897 | 39.46012532 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 8.780830095 | 0.0 | 0.0 | 61.44468611 | 4.794537184 | 0.0 | 37.41950381 | 0.0 | 0.0 | 0.0 | 0 | null | null | Mono58 | 23.55 | null | 165.1719431 | 0.0 | 8.948998049 | 0.0 | 0.0 | -5.484367861 | 0.0 | -11.94310251 | -26.77680414 | 0.0 | 1.0 | null | null | CN(CC=O)CCN1CCC(F)(F)CC1 | [2228, 2229] | ['2', '0', '0', '0', '0', '0'] | 2 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.641662792 | O=C(O)CNCCN1CCC(F)(F)CC1 |
888f416d1051ce30f278d8083815d46d27a0a65aea4110447541efcdbd88ebeb | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 253 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 254 | null | null | null | 1 | -0.193903194 | -2.679152197 | -0.102627104 | -2.812207285 | -0.000608344 | -1.139107872 | -1.7e-15 | -0.248460245 | 7.02793527 | 596.9452502 | null | CCCC[C@@H](O)[C@H](N[*])C([*])=O |$;;;;;;;;_R1;;_R2;$| | null | 23.36180732 | 22.26371018 | 5.263710176 | 11.90873638 | 10.71092377 | 2.355461886 | 1.266596414 | 1.266596414 | 0.6620853 | 0.6620853 | 0.267159616 | 0.267159616 | N.D | null | null | null | 56.61642973 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.108808191 | 23.40442008 | 159.1259288 | 2.272727273 | 3.181818182 | 3.727272727 | 0.875 | null | null | null | -0.41 | 11 | 142.093 | 254 | N.D | (2S,3R)-2-Amino-3-hydroxyheptanoic acid | 167684.5255 | 1.377515517 | 6.309762528 | 4.112778183 | 91.82868926 | null | 11.66977242 | 0.391039424 | 11.66977242 | 0.210545922 | 1.045939153 | 0.210545922 | -4.427916667 | -0.391039424 | 0.3244 | 44.4435 | 159.229 | null | null | null | Backbone | 2 | 3 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 3 | 0 | 9 | 0 | 0 | 0 | 66 | null | null | null | null | 15.21315873 | 9.044812797 | 0.0 | 1.431199657 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 19.59774192 | 13.3487518 | 16.44910267 | 14.83942761 | null | null | PEPTIDE | 10749495 | H | OH | - | null | null | null | null | null | 0 | null | 31.8765658 | 6.262212162 | 1.431199657 | 5.309813353 | 0.0 | 38.06857732 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 31.87595741 | 4.794537184 | 0.0 | 46.53204516 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono61 | 49.33 | null | 125.2555181 | 0.0 | 11.66977242 | 2.604932445 | 0.0 | 0.0 | -4.262230726 | -19.72856375 | -7.622761834 | 0.0 | 1.0 | null | null | CCCC[C@@H](O)[C@@H](C=O)NC | [2239, 2240, 2241, 2242] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.548827169 | CCCC[C@@H](O)[C@H](N)C(=O)O |
ef51418819f420d7e34b201ef3b8ceeacc922abc947221a1e51524306400b62b | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 254 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 255 | null | null | null | 1 | -0.116242194 | -2.729113607 | -0.033737922 | -2.859760515 | -7.26e-17 | -1.067900562 | -1.64e-16 | -0.244239476 | 3.739582853 | 813.4973467 | null | [*]N[C@@H](COCCN1CCOCC1)C([*])=O |$_R1;;;;;;;;;;;;;;_R2;$| | null | 28.64626437 | 27.11917206 | 7.119172062 | 14.87831518 | 13.33586831 | 3.388654715 | 1.845665098 | 1.845665098 | 0.981617546 | 0.981617546 | 0.455093716 | 0.455093716 | N.D | null | null | null | 75.19217464 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 9.473725908 | 27.45625465 | 216.1473925 | 2.0 | 2.8 | 3.466666667 | 0.9 | null | null | null | -0.49 | 15 | 196.121 | 255 | N.D | (2S)-2-amino-3-(2-morpholin-4-ylethoxy)propanoic acid | 3166241.299 | 2.223761423 | 7.75667905 | 5.2238796 | 118.873674 | null | 11.69932956 | 0.378792712 | 11.69932956 | 0.138751025 | 0.941522463 | 0.138751025 | -4.446397392 | -0.378792712 | -0.8779 | 56.9897 | 216.281 | null | null | null | Backbone | 1 | 5 | null | S | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 1 | 5 | 0 | 8 | 0 | 1 | 1 | 88 | null | null | null | null | 19.57807644 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 0.0 | 6.9758269 | 31.82740606 | 44.59066045 | null | null | PEPTIDE | 142490925 | H | OH | - | null | null | null | null | null | 1 | null | 41.72451774 | 6.262212162 | 0.0 | 10.20972308 | 0.0 | 6.017892468 | 52.70234692 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 69.88236129 | 14.26826309 | 0.0 | 26.04441257 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono62 | 50.8 | null | 160.6359054 | 0.0 | 10.75780709 | -1.036187406 | 0.0 | 0.0 | -4.214351852 | -2.463254519 | -32.76325203 | 0.0 | 1.0 | null | null | CN[C@H](C=O)COCCN1CCOCC1 | [2255, 2256, 2257, 2258, 2259] | ['5', '0', '0', '0', '0', '0'] | 5 | [0, 0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.442360824 | N[C@@H](COCCN1CCOCC1)C(=O)O |
27a5c58a82adc8f8b40f18ab1ced1e5b034caf6af245f911923789a1dda2cbe4 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 255 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 256 | null | null | null | 4 | -1.47e-18 | -2.587804286 | 3.42e-17 | -2.75169268 | 0.393759946 | -1.002990733 | 10.83306814 | -0.244060233 | 3.652541692 | 693.7699029 | null | [*]N[C@@H](CCc1noc(=O)[nH]1)C([*])=O |$_R1;;;;;;;;;;;;_R2;$| | null | 19.30096491 | 17.06638566 | 6.066385658 | 10.52461513 | 8.307407801 | 2.91298061 | 1.696364171 | 1.696364171 | 0.908576423 | 0.908576423 | 0.45173702 | 0.45173702 | N.D | null | null | null | 48.89206201 | 9.589074368 | 0.0 | 4.97700327 | 0.0 | 0 | 0 | 0 | 0 | 9.679758194 | 15.16051116 | 185.0800412 | 2.307692308 | 3.153846154 | 3.692307692 | 0.571428571 | null | null | null | -1.43 | 13 | 174.095 | 256 | N.D | (2S)-2-amino-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanoic acid | 67839.73221 | 2.537582762 | 4.560156624 | 2.827428389 | 89.88479037 | null | 11.47018967 | 0.438415614 | 11.47018967 | 0.438415614 | 0.295341081 | 0.310781898 | -3.901689815 | -0.310781898 | -0.9176 | 44.3564 | 185.183 | null | null | null | Backbone | 2 | 6 | null | X | 0 | 0 | 0 | 0 | 1 | 1 | 5 | 2 | 6 | 0 | 6 | 0 | 0 | 0 | 72 | null | null | null | null | 10.10435054 | 9.044812797 | 7.236246576 | 0.0 | 0.0 | 5.756062822 | 9.500098207 | 4.794537184 | 0.0 | 0.0 | 5.156663257 | 13.3487518 | 15.96823479 | 7.388651025 | null | null | PEPTIDE | 146471800 | H | OH | - | null | null | null | null | null | 1 | null | 24.47814328 | 6.262212162 | 0.0 | 15.44347988 | 0.0 | 18.76374227 | 6.9758269 | 16.3750045 | 0 | 0.0 | null | null | null | null | null | null | null | 11.06587618 | 0.0 | 0.0 | 0.0 | 29.38959806 | 11.16746209 | 0.0 | 24.5341564 | 9.317632121 | 2.823684157 | 0.0 | 0 | null | null | Mono63 | 87.99 | null | 85.25187146 | 0.0 | 22.23385133 | 2.010678855 | 0.0 | -2.814515345 | -3.878226568 | -9.75440051 | -3.54925922 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CCc1noc(=O)[nH]1 | [2260, 2261] | ['2', '0', '0', '0', '0', '0'] | 2 | [0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.57919061 | N[C@@H](CCc1noc(=O)[nH]1)C(=O)O |
029e6bf6678323e9dca01115ad6b6bdf853f0b65dcb0573094bcbebbcaf0b69f | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 256 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 257 | null | null | null | 1 | -0.183934758 | -2.593356355 | -0.034245984 | -2.786561942 | -2.11e-16 | -1.090485301 | -1.58e-16 | -0.246560363 | 6.266134488 | 530.3135038 | null | C[C@@H](O)COC[C@H](N[*])C([*])=O |$;;;;;;;;_R1;;_R2;$| | null | 21.5689141 | 20.17195847 | 5.171958467 | 11.11584316 | 9.619172062 | 2.263710176 | 1.197782632 | 1.197782632 | 0.49991234 | 0.49991234 | 0.186678541 | 0.186678541 | N.D | null | null | null | 50.61562551 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 9.845671145 | 20.66290297 | 161.1051933 | 2.272727273 | 3.181818182 | 3.727272727 | 0.857142857 | null | null | null | -0.45 | 11 | 146.081 | 257 | N.D | (2S)-2-amino-3-[(2R)-2-hydroxypropoxy]propanoic acid | 71333.1506 | 1.596453267 | 6.272355742 | 5.968848168 | 87.76735137 | null | 11.40123461 | 0.391019009 | 11.40123461 | 0.210550179 | 0.936576909 | 0.210550179 | -4.137337963 | -0.391019009 | -0.8293 | 41.4115 | 161.201 | null | null | null | Backbone | 2 | 4 | null | S | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 4 | 0 | 9 | 0 | 0 | 0 | 66 | null | null | null | null | 19.95002168 | 9.044812797 | 0.0 | 1.431199657 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.82771902 | 8.224551337 | 33.44043232 | null | null | PEPTIDE | 142490727 | H | OH | - | null | null | null | null | null | 0 | null | 33.87191164 | 6.262212162 | 1.431199657 | 5.309813353 | 0.0 | 18.94980261 | 20.09379739 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 44.99392789 | 9.531400138 | 0.0 | 24.67175335 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono64 | 58.56 | null | 111.940067 | 0.0 | 11.40123461 | 2.600126252 | 0.0 | 0.0 | -4.010636338 | -6.215466152 | -15.54865871 | 0.0 | 1.0 | null | null | CN[C@H](C=O)COC[C@@H](C)O | [2262, 2263, 2264, 2265, 2266, 2267, 2268, 2269, 2270] | ['9', '0', '0', '0', '0', '0'] | 9 | [0, 0, 0, 0, 0, 0, 0, 0, 6, 3, 0, 0, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.49918476 | C[C@@H](O)COC[C@H](N)C(=O)O |
e53bbc7aef8a5ad5ae0f0885f5c27fa2e17a83fc93d611e9c5e7cd1ffefa15d7 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 257 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 258 | null | null | null | 4 | -1.95e-16 | -2.659286993 | 6.59e-18 | -2.758997212 | 1.23e-16 | -1.083570875 | 5.37e-15 | -0.244102664 | 6.922147213 | 608.3742621 | null | [*]N[C@@H](CCCC(O)C(F)(F)F)C([*])=O |$_R1;;;;;;;;;;;;;_R2;$| | null | 23.36180732 | 20.3976036 | 6.397603595 | 11.90873638 | 9.777870481 | 2.922408595 | 1.764355484 | 1.764355484 | 0.822874907 | 0.822874907 | 0.294372848 | 0.294372848 | N.D | null | null | null | 55.94083613 | 17.96578233 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.108808191 | 19.29214441 | 213.0976633 | 1.928571429 | 2.642857143 | 3.071428571 | 0.875 | null | null | null | -0.62 | 14 | 199.087 | 258 | N.D | (2S)-2-amino-7,7,7-trifluoro-6-hydroxyheptanoic acid | 166703.38 | 2.946780724 | 5.975542973 | 5.183514266 | 100.110384 | null | 13.07183217 | 0.413838125 | 13.07183217 | 0.413838125 | 1.176576909 | 0.383676804 | -6.136885275 | -0.383676804 | 0.8668 | 44.8245 | 213.199 | null | null | null | Backbone | 2 | 3 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 6 | 0 | 8 | 0 | 0 | 0 | 84 | null | null | null | null | 15.21315873 | 15.12483082 | 0.0 | 1.431199657 | 0.0 | 6.176298517 | 0.0 | 0.0 | 13.17124514 | 0.0 | 0.0 | 26.0946016 | 12.33682701 | 8.759409581 | null | null | PEPTIDE | 146471483 | H | OH | - | null | null | null | null | null | 0 | null | 40.93553527 | 6.262212162 | 1.431199657 | 5.309813353 | 0.0 | 37.39298372 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 13.17124514 | 0.0 | 0.0 | 38.05225592 | 4.794537184 | 0.0 | 35.56787738 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono65 | 49.33 | null | 140.0392266 | 0.0 | 11.49123461 | 1.818251252 | 0.0 | 0.0 | -4.413059807 | -28.16046178 | -3.858524187 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CCCC(O)C(F)(F)F | [2275] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.643432306 | N[C@@H](CCCC(O)C(F)(F)F)C(=O)O |
6236de6ee924661201b47fb86d14de80125fd7a340d358acf73b4835d7f518f2 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 258 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 259 | null | null | null | 4 | -8.32e-17 | -2.572130937 | 1.42e-17 | -2.788605398 | 0.007395635 | -1.004185487 | 10.50432461 | -0.244082357 | 6.266134488 | 541.1424253 | null | [*]N[C@@H](COCC(O)C(F)(F)F)C([*])=O |$_R1;;;;;;;;;;;;;_R2;$| | null | 21.5689141 | 18.30585189 | 6.305851886 | 11.11584316 | 8.686118772 | 2.830656886 | 1.695541701 | 1.695541701 | 0.75737653 | 0.75737653 | 0.244542297 | 0.244542297 | N.D | null | null | null | 49.94003191 | 17.96578233 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 9.845671145 | 16.5506273 | 215.0769279 | 2.0 | 2.714285714 | 3.142857143 | 0.857142857 | null | null | null | -0.66 | 14 | 203.075 | 259 | N.D | (2S)-2-amino-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoic acid | 71333.1506 | 3.428822481 | 5.943430169 | 5.152326935 | 96.04904608 | null | 12.8151655 | 0.416122123 | 12.8151655 | 0.416122123 | 1.077201909 | 0.381550976 | -5.977510275 | -0.381550976 | -0.2869 | 41.7925 | 215.171 | null | null | null | Backbone | 2 | 4 | null | S | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 7 | 0 | 8 | 0 | 0 | 0 | 84 | null | null | null | null | 19.95002168 | 9.044812797 | 6.080018027 | 1.431199657 | 0.0 | 6.176298517 | 0.0 | 0.0 | 13.17124514 | 0.0 | 0.0 | 6.9758269 | 4.112275669 | 27.36041429 | null | null | PEPTIDE | 142490690 | H | OH | - | null | null | null | null | null | 0 | null | 42.93088111 | 6.262212162 | 1.431199657 | 5.309813353 | 0.0 | 18.27420901 | 20.09379739 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 13.17124514 | 0.0 | 0.0 | 51.17022641 | 9.531400138 | 0.0 | 13.70758556 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono66 | 58.56 | null | 126.2522127 | 0.0 | 11.2901235 | 1.897001252 | 0.0 | 0.0 | -4.194309807 | -13.33360143 | -12.74475954 | 0.0 | 1.0 | null | null | CN[C@H](C=O)COCC(O)C(F)(F)F | [2276, 2277] | ['2', '0', '0', '0', '0', '0'] | 2 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.597819892 | N[C@@H](COCC(O)C(F)(F)F)C(=O)O |
413722862ed3df0b4c8d1c978e72220bb0bb36d47cd08be986ff70db34ba2fef | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 259 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 260 | null | null | null | 3 | -0.004675213 | -2.773339023 | -2.68e-16 | -2.785266678 | -4.32e-16 | -1.152409225 | -1.32e-15 | -0.248870755 | 9.218600252 | 1168.989415 | null | CCC[C@H](C)[C@@H](O[*])[C@@H](C)[C@@H](O)C/C=C(\C)C([*])=O |$;;;;;;;_R1;;;;;;;;;;_R2;$| | null | 38.14626437 | 36.72474487 | 8.724744871 | 19.4938347 | 17.97474487 | 4.066496581 | 2.487372436 | 2.487372436 | 1.373841399 | 1.373841399 | 0.656722997 | 0.656722997 | N.D | null | null | null | 95.3996355 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 9.845671145 | 38.44168067 | 256.2038448 | 1.722222222 | 2.666666667 | 3.222222222 | 0.8 | null | null | null | -0.67 | 18 | 228.162 | 260 | N.D | (E,5S,6S,7R,8S)-5,7-dihydroxy-2,6,8-trimethylundec-2-enoic acid | 213903427.9 | 2.351665076 | 9.285295664 | 5.783690678 | 150.6539829 | null | 11.82189547 | 0.39242644 | 11.82189547 | 0.210476914 | 2.172768046 | 0.210476914 | -5.564087892 | -0.39242644 | 2.9699 | 74.4778 | 256.386 | null | null | null | Backbone | 1 | 3 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 15 | 0 | 0 | 0 | 106 | null | null | null | null | 9.845671145 | 7.632970719 | 0.0 | 1.431199657 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 32.980673 | 31.06480414 | 40.34708127 | 20.38458739 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 0 | null | 51.65068935 | 6.262212162 | 1.431199657 | 0.0 | 11.78791537 | 58.68637923 | 7.037952459 | 11.62517628 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 32.00020852 | 9.531400138 | 11.78791537 | 83.53682419 | 11.62517628 | 0.0 | 0.0 | 0 | null | null | Mono67 | 46.53 | null | 224.4021694 | 0.0 | 11.82189547 | 3.797877811 | -2.172768046 | -10.87642664 | -2.447079121 | -27.86032751 | -18.16128042 | -4.504060912 | 1.0 | null | null | CCC[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](O)C/C=C(\C)C=O | [2282, 2283, 2284, 2287, 2288] | ['5', '0', '0', '0', '0', '0'] | 5 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 2, 1, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.50939388 | CCC[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C/C=C(\C)C(=O)O |
8d606d2909cbe5b51dfd4fc05e7089cde8fed392bf9a066728e384f107833336 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 260 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 261 | null | null | null | 5 | -0.004674021 | -2.777080296 | -3.22e-16 | -2.787420307 | -3.75e-16 | -1.150587241 | -1.22e-15 | -0.24892112 | 9.603952409 | 1258.483618 | null | CCC[C@H](C)[C@@H](O[*])[C@@H](C)[C@H](C/C=C(\C)C([*])=O)OC |$;;;;;;;_R1;;;;;;;;;_R2;;;$| | null | 40.64626437 | 39.22474487 | 9.224744871 | 20.64028131 | 19.27062073 | 4.270620726 | 2.589434508 | 2.589434508 | 1.475903472 | 1.475903472 | 0.733269551 | 0.733269551 | N.D | null | null | null | 102.437588 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 9.473725908 | 41.12275669 | 270.2194948 | 1.473684211 | 2.368421053 | 2.947368421 | 0.8125 | null | null | null | -0.67 | 19 | 240.173 | 261 | N.D | (E,5S,6R,7R,8S)-7-hydroxy-5-methoxy-2,6,8-trimethylundec-2-enoic acid | 583869018.6 | 2.457460701 | 10.15755591 | 6.347642991 | 160.0615073 | null | 11.9545633 | 0.380801746 | 11.9545633 | 0.144921928 | 2.272683012 | 0.144921928 | -5.726587892 | -0.380801746 | 3.624 | 79.268 | 270.413 | null | null | null | Backbone | 0 | 3 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 16 | 0 | 0 | 0 | 112 | null | null | null | null | 9.473725908 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 32.980673 | 31.06480414 | 47.38503373 | 24.49686306 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 0 | null | 55.39101978 | 6.262212162 | 0.0 | 0.0 | 11.78791537 | 58.68637923 | 14.07590492 | 11.62517628 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 32.49815313 | 14.26826309 | 11.78791537 | 87.64909986 | 11.62517628 | 0.0 | 0.0 | 0 | null | null | Mono68 | 35.53 | null | 245.8404708 | 0.0 | 11.9545633 | 0.0 | -2.272683012 | -11.21747681 | -2.574856899 | -28.78417601 | -18.5884854 | -9.10735598 | 1.0 | null | null | CCC[C@H](C)[C@@H](OC)[C@@H](C)[C@H](C/C=C(\C)C=O)OC | [2285] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.449059967 | CCC[C@H](C)[C@@H](O)[C@@H](C)[C@H](C/C=C(\C)C(=O)O)OC |
1ec9e8abcee3e90bc67a2ae8e40372299237f5185d240e1148c9a27f745b44e5 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 261 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 262 | null | null | null | 4 | -0.004674021 | -2.777080296 | -3.22e-16 | -2.787420307 | -3.75e-16 | -1.150587241 | -1.22e-15 | -0.24892112 | 9.603952409 | 1258.483618 | null | CCC[C@H](C)[C@@H](OC)[C@@H](C)[C@H](C/C=C(\C)C([*])=O)O[*] |$;;;;;;;;;;;;;;;;_R2;;;_R1$| | null | 40.64626437 | 39.22474487 | 9.224744871 | 20.64028131 | 19.27062073 | 4.270620726 | 2.589434508 | 2.589434508 | 1.475903472 | 1.475903472 | 0.733269551 | 0.733269551 | N.D | null | null | null | 102.437588 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 9.473725908 | 41.12275669 | 270.2194948 | 1.473684211 | 2.368421053 | 2.947368421 | 0.8125 | null | null | null | -0.67 | 19 | 240.173 | 262 | N.D | (E,5S,6S,7R,8S)-5-hydroxy-7-methoxy-2,6,8-trimethylundec-2-enoic acid | 583869018.6 | 2.457460701 | 10.15755591 | 6.347642991 | 160.0615073 | null | 11.9545633 | 0.380801746 | 11.9545633 | 0.144921928 | 2.272683012 | 0.144921928 | -5.726587892 | -0.380801746 | 3.624 | 79.268 | 270.413 | null | null | null | Backbone | 0 | 3 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 16 | 0 | 0 | 0 | 112 | null | null | null | null | 9.473725908 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 32.980673 | 31.06480414 | 47.38503373 | 24.49686306 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 0 | null | 55.39101978 | 6.262212162 | 0.0 | 0.0 | 11.78791537 | 58.68637923 | 14.07590492 | 11.62517628 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 32.49815313 | 14.26826309 | 11.78791537 | 87.64909986 | 11.62517628 | 0.0 | 0.0 | 0 | null | null | Mono69 | 35.53 | null | 245.8404708 | 0.0 | 11.9545633 | 0.0 | -2.272683012 | -11.21747681 | -2.574856899 | -28.78417601 | -18.5884854 | -9.10735598 | 1.0 | null | null | CCC[C@H](C)[C@@H](OC)[C@@H](C)[C@H](C/C=C(\C)C=O)OC | [2286] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.449059967 | CCC[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](O)C/C=C(\C)C(=O)O |
1762d38eaf4dfb3170c11eda57e606fea5467e712773ce578b6bf8b9350bb138 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 262 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 263 | null | null | null | 2 | -3.41e-16 | -2.609571043 | -2.85e-16 | -2.739965744 | -2.46e-16 | -1.036663625 | -2.18e-16 | -0.246949094 | 7.620265355 | 801.5564818 | null | C/C=C/C[C@@H](C)C(=O)[C@@H](C([*])=O)N(C)[*] |$;;;;;;;;;;_R2;;;;_R1$| | null | 27.38675135 | 25.76371018 | 6.763710176 | 14.02948576 | 12.57906868 | 3.079068684 | 1.865203212 | 1.865203212 | 1.012419735 | 1.012419735 | 0.462454861 | 0.462454861 | N.D | null | null | null | 74.98972342 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 26.04441257 | 197.1415788 | 1.785714286 | 2.571428571 | 3.071428571 | 0.636363636 | null | null | null | -0.96 | 14 | 178.126 | 263 | N.D | (E,2S,4R)-4-methyl-2-(methylamino)-3-oxooct-6-enoic acid | 1137793.543 | 1.961946408 | 6.487374378 | 3.832633737 | 112.4763865 | null | 13.16797808 | 0.301111983 | 13.16797808 | 0.159820732 | 1.130480796 | 0.159820732 | -4.595393519 | -0.301111983 | 1.2869 | 57.141 | 197.278 | null | null | null | Backbone | 0 | 3 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 10 | 0 | 0 | 0 | 80 | null | null | null | null | 4.794537184 | 13.65086319 | 5.783244946 | 0.0 | 0.0 | 0.0 | 9.694446915 | 0.0 | 0.0 | 0.0 | 18.95603561 | 27.17647082 | 26.45533603 | 4.112275669 | null | null | PEPTIDE | 87885071 | H | OH | - | null | null | null | null | null | 0 | null | 35.63348694 | 12.04545711 | 0.0 | 4.899909731 | 5.893957685 | 26.0946016 | 13.9516538 | 12.10414349 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 36.91491311 | 9.589074368 | 5.893957685 | 46.1211217 | 12.10414349 | 0.0 | 0.0 | 0 | null | null | Mono70 | 37.38 | null | 141.3601237 | 0.0 | 23.98429591 | 0.0 | 0.0 | -7.488595522 | -8.475782746 | -6.980175776 | -15.98319889 | 0.0 | 1.0 | null | null | C/C=C/C[C@@H](C)C(=O)[C@@H](C=O)N(C)C | [2359] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.365591964 | C/C=C/C[C@@H](C)C(=O)[C@H](NC)C(=O)O |
d7768efc7c2647604b50e202060ccaa66486b9b376709bad02c5aee3018e0c7b | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 263 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 264 | null | null | null | 7 | -5.94e-17 | -2.535446738 | -4.25e-17 | -2.748946486 | 3.63e-16 | -1.053291055 | 10.27956827 | -0.248308185 | 3.616026721 | 874.8626286 | null | CCOC(=O)n1cnc(C[C@H](N[*])C([*])=O)c1 |$;;;;;;;;;;;;_R1;;_R2;;$| | null | 24.95566545 | 22.56638566 | 7.566385658 | 13.53043375 | 11.07895776 | 3.631744165 | 2.165127726 | 2.165127726 | 1.245705313 | 1.245705313 | 0.676010268 | 0.676010268 | N.D | null | null | null | 68.61298214 | 9.589074368 | 0.0 | 4.567099648 | 0.0 | 0 | 0 | 0 | 0 | 9.720841475 | 20.60246186 | 225.1113413 | 2.1875 | 3.0625 | 3.75 | 0.5 | null | null | null | -1.69 | 16 | 210.128 | 264 | N.D | (2S)-2-amino-4-(1-ethoxycarbonyl-4H-pyrimidin-4-yl)butanoic acid | 1136110.771 | 2.950965335 | 6.01613361 | 3.163618614 | 114.7438436 | null | 12.12559996 | 0.449191893 | 12.12559996 | 0.418742829 | 0.213095711 | 0.418742829 | -3.850325491 | -0.449191893 | 0.2171 | 57.2627 | 225.248 | null | null | null | Backbone | 1 | 6 | null | H | 0 | 0 | 0 | 0 | 1 | 1 | 6 | 1 | 6 | 0 | 7 | 0 | 0 | 0 | 88 | null | null | null | null | 14.84121349 | 16.71894307 | 0.0 | 0.0 | 0.0 | 6.093240071 | 0.0 | 14.34561535 | 0.0 | 0.0 | 0.0 | 13.82771902 | 23.51188856 | 23.75383993 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 34.92839919 | 12.35545223 | 0.0 | 14.86089152 | 0.0 | 19.24270949 | 13.53481214 | 18.17019492 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 4.794537184 | 0.0 | 0.0 | 41.45923501 | 15.90432504 | 0.0 | 31.7364399 | 12.47626692 | 1.411842078 | 0.0 | 0 | null | null | Mono71 | 73.22 | null | 114.557593 | 0.0 | 26.9774902 | -0.816475545 | -1.401856576 | 0.0 | -3.850325491 | -10.71788801 | -10.66520429 | 0.0 | 1.0 | null | null | CCOC(=O)n1cnc(C[C@@H](C=O)NC)c1 | [2411] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.725412263 | CCOC(=O)n1cnc(C[C@H](N)C(=O)O)c1 |
7393f493bd86a1c3875da62585cb24676011a254c5adc664371866212b192979 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 264 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 265 | null | null | null | 8 | -7.98e-17 | -2.589225066 | -2.18e-18 | -2.752088541 | 1.78e-16 | -1.05354269 | 2.35e-15 | -0.249074199 | 7.18356258 | 976.8884071 | null | CCOC(=O)N(C(=O)CC[C@H](N[*])C([*])=O)C(=O)OCC |$;;;;;;;;;;;;_R1;;_R2;;;;;;$| | null | 32.87831518 | 29.34391693 | 9.343916934 | 17.14240552 | 14.19824075 | 4.251027151 | 2.393098359 | 2.393098359 | 1.341233779 | 1.341233779 | 0.663812656 | 0.663812656 | N.D | null | null | null | 87.12691901 | 19.17814874 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 9.473725908 | 27.45625465 | 288.1321364 | 1.45 | 2.05 | 2.5 | 0.666666667 | null | null | null | -1.96 | 20 | 268.14 | 265 | N.D | (2S)-2-amino-5-[bis(ethoxycarbonyl)amino]-5-oxopentanoic acid | 24474296.01 | 3.817980958 | 9.903457618 | 5.786705591 | 145.0939556 | null | 13.01404526 | 0.449007658 | 13.01404526 | 0.425855125 | 1.206404888 | 0.425855125 | -4.784282171 | -0.449007658 | 0.6951 | 69.0357 | 288.3 | null | null | null | Backbone | 1 | 8 | null | Q | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 1 | 8 | 0 | 10 | 0 | 0 | 0 | 114 | null | null | null | null | 19.57807644 | 9.044812797 | 0.0 | 5.907179729 | 0.0 | 12.18648014 | 4.794537184 | 9.589074368 | 0.0 | 4.899909731 | 0.0 | 27.05253604 | 24.19278613 | 25.98965574 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 0 | null | 56.10812929 | 24.35587203 | 0.0 | 10.20972308 | 0.0 | 32.46752651 | 20.09379739 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 9.589074368 | 0.0 | 0.0 | 55.36747162 | 19.06280028 | 0.0 | 52.4940466 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono72 | 102.01 | null | 153.8258715 | 0.0 | 48.44264292 | -1.206404888 | 0.0 | -3.021295824 | -4.502502834 | -17.91097609 | -19.96066816 | 0.0 | 1.0 | null | null | CCOC(=O)N(C(=O)CC[C@@H](C=O)NC)C(=O)OCC | [2413] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.687575076 | CCOC(=O)N(C(=O)CC[C@H](N)C(=O)O)C(=O)OCC |
18360cf986e604f6bc246f421270099719a24e8be4cc8f4cb35c0caf4470ebdc | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 265 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 266 | null | null | null | 9 | -1.3e-17 | -2.534374565 | 2.14e-17 | -2.751700694 | 9.22e-17 | -1.053539636 | 10.29592366 | -0.249074199 | 6.997221214 | 884.5973748 | null | CCOC(=O)N(C(=O)C[C@H](N[*])C([*])=O)C(=O)OCC |$;;;;;;;;;;;_R1;;_R2;;;;;;$| | null | 30.37831518 | 26.84391693 | 8.843916934 | 15.89240552 | 12.94824075 | 4.001027151 | 2.268098359 | 2.268098359 | 1.278733779 | 1.278733779 | 0.652433579 | 0.652433579 | N.D | null | null | null | 80.75399411 | 19.17814874 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 9.473725908 | 24.71473753 | 274.1164863 | 1.473684211 | 2.052631579 | 2.473684211 | 0.636363636 | null | null | null | -1.96 | 19 | 256.129 | 266 | N.D | (2S)-2-amino-4-[bis(ethoxycarbonyl)amino]-4-oxobutanoic acid | 7241666.725 | 3.783547717 | 9.034509982 | 5.471037013 | 135.9190725 | null | 12.87533872 | 0.449007652 | 12.87533872 | 0.42585615 | 1.175109363 | 0.42585615 | -4.625578467 | -0.449007652 | 0.305 | 64.4187 | 274.273 | null | null | null | Backbone | 1 | 8 | null | N | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 1 | 8 | 0 | 9 | 0 | 0 | 0 | 108 | null | null | null | null | 19.57807644 | 9.044812797 | 0.0 | 5.907179729 | 0.0 | 12.18648014 | 4.794537184 | 9.589074368 | 0.0 | 4.899909731 | 0.0 | 20.67961113 | 15.07834412 | 32.36258064 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 0 | null | 53.36661218 | 24.35587203 | 0.0 | 10.20972308 | 0.0 | 26.0946016 | 20.09379739 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 9.589074368 | 0.0 | 0.0 | 55.36747162 | 19.06280028 | 0.0 | 43.37960459 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono73 | 102.01 | null | 137.4630315 | 0.0 | 48.08643349 | -1.175109363 | 0.0 | -2.928441043 | -4.430324074 | -12.86875079 | -19.73017304 | 0.0 | 1.0 | null | null | CCOC(=O)N(C(=O)C[C@@H](C=O)NC)C(=O)OCC | [2414] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.694951822 | CCOC(=O)N(C(=O)C[C@H](N)C(=O)O)C(=O)OCC |
4c3080f51b7ca1dfec4f64b06eacaa42fdab7498a25c021e83f8265c7e225959 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 266 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 267 | null | null | null | 4 | -1.15e-16 | -2.649256348 | -4.61e-19 | -2.785780828 | 7.71e-17 | -1.053468844 | 1.27e-15 | -0.249074201 | 7.428242403 | 1194.218693 | null | CCOC(=O)/N=C(/NCCC[C@H](N[*])C([*])=O)NC(=O)OCC |$;;;;;;;;;;;;;_R1;;_R2;;;;;;;$| | null | 37.66277223 | 34.33009583 | 10.33009583 | 19.78625237 | 16.55936419 | 4.717723399 | 2.499749194 | 2.499749194 | 1.260439765 | 1.260439765 | 0.612643766 | 0.612643766 | N.D | null | null | null | 99.39587051 | 14.38361155 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 14.46613064 | 33.02145591 | 316.1746699 | 1.5 | 2.272727273 | 2.954545455 | 0.692307692 | null | null | null | -2.16 | 22 | 292.166 | 267 | N.D | (2S)-2-amino-5-[[(E)-N,N'-bis(ethoxycarbonyl)carbamimidoyl]amino]pentanoic acid | 327896714.8 | 3.837112571 | 12.57086986 | 9.698103735 | 163.2685841 | null | 12.43449362 | 0.449545941 | 12.43449362 | 0.43634134 | 1.157703924 | 0.43634134 | -4.749238946 | -0.449545941 | 0.4017 | 80.7631 | 316.358 | null | null | null | Backbone | 3 | 9 | null | R | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 3 | 9 | 0 | 11 | 0 | 0 | 0 | 126 | null | null | null | null | 24.8878898 | 9.044812797 | 2.823684157 | 5.959554569 | 0.0 | 12.18648014 | 5.309813353 | 9.589074368 | 0.0 | 4.992404733 | 0.0 | 33.42546094 | 27.05823803 | 25.98965574 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 0 | null | 56.87879337 | 24.40824687 | 0.0 | 15.92944006 | 4.992404733 | 32.46752651 | 26.59065707 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 15.92944006 | 9.589074368 | 0.0 | 0.0 | 57.01679641 | 14.26826309 | 0.0 | 55.23556372 | 4.992404733 | 4.235526235 | 0.0 | 0 | null | null | Mono74 | 118.12 | null | 187.4760448 | 0.0 | 39.29048494 | -3.601661995 | 0.0 | -2.339175682 | -4.502720761 | -17.26102878 | -24.14527588 | 0.0 | 1.0 | null | null | CCOC(=O)/N=C(/NCCC[C@@H](C=O)NC)NC(=O)OCC | [2419] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 1 | 1 | 3 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.256617275 | CCOC(=O)/N=C(/NCCC[C@H](N)C(=O)O)NC(=O)OCC |
da49c27b67324f2b051e44cfa144f92a6dcb27c72c410b880a9ff19da3aa5137 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 267 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 268 | null | null | null | 7 | -0.015674924 | -2.656062945 | -3.56e-16 | -2.820130106 | -6.85e-16 | -1.051592228 | -1.12e-16 | -0.244158206 | 3.960437292 | 1006.413275 | null | [*]NCCCN[C@@H](Cc1ccccc1)C([*])=O |$_R1;;;;;;;;;;;;;;;_R2;$| | null | 29.19615242 | 27.80267548 | 7.802675481 | 15.67820323 | 13.74297853 | 3.848551336 | 2.147882466 | 2.147882466 | 1.175486479 | 1.175486479 | 0.643993239 | 0.643993239 | N.D | null | null | null | 91.39067244 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 27.49733817 | 220.1575633 | 1.6875 | 2.5 | 3.1875 | 0.461538462 | null | null | null | -1.19 | 16 | 200.156 | 268 | N.D | (2S)-2-(3-aminopropylamino)-3-phenylpropanoic acid | 8903770.601 | 2.330957575 | 8.019670245 | 5.04976693 | 125.4627677 | null | 12.20691043 | 0.319703367 | 12.20691043 | 0.136736134 | 0.954383816 | 0.136736134 | -4.360918722 | -0.319703367 | 0.9957 | 66.5444 | 220.316 | null | null | null | Backbone | 2 | 3 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 3 | 0 | 9 | 0 | 0 | 0 | 88 | null | null | null | null | 15.41416389 | 10.45665488 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 30.21209354 | 38.27884756 | 15.07834412 | 14.24244381 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 32.29187535 | 6.262212162 | 0.0 | 10.61962671 | 0.0 | 18.76374227 | 19.96954627 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 32.2496509 | 11.16746209 | 0.0 | 36.6100304 | 30.21209354 | 2.823684157 | 0.0 | 0 | null | null | Mono75 | 41.13 | null | 154.6657011 | 0.0 | 12.20691043 | -2.078147989 | -1.453397214 | 0.0 | -10.22262708 | -10.78675228 | -12.16502028 | 0.0 | 1.0 | null | null | CNCCCN[C@H](C=O)Cc1ccccc1 | [2468] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.507010314 | NCCCN[C@@H](Cc1ccccc1)C(=O)O |
f9e0464e4a1ddc547f366c53f56f4f41182e23dd8f14aa27440565f7f7aa4bea | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 268 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 269 | null | null | null | 4 | -0.015674953 | -2.676120089 | -4.98e-16 | -2.804004343 | -9.07e-16 | -1.081408304 | -1.91e-15 | -0.244190339 | 3.992576784 | 1099.730896 | null | [*]NCCCCN[C@@H](Cc1ccccc1)C([*])=O |$_R1;;;;;;;;;;;;;;;;_R2;$| | null | 31.69615242 | 30.30267548 | 8.302675481 | 16.92820323 | 14.99297853 | 4.098551336 | 2.272882466 | 2.272882466 | 1.237986479 | 1.237986479 | 0.674894939 | 0.674894939 | N.D | null | null | null | 97.76359734 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 30.23885528 | 234.1732133 | 1.588235294 | 2.352941176 | 3.058823529 | 0.5 | null | null | null | -1.19 | 17 | 212.167 | 269 | N.D | (2S)-2-(4-aminobutylamino)-3-phenylpropanoic acid | 29969285.32 | 2.425652771 | 8.904603307 | 6.192761678 | 134.6376508 | null | 12.30114806 | 0.319751287 | 12.30114806 | 0.136736128 | 1.002229363 | 0.136736128 | -4.520414725 | -0.319751287 | 1.3858 | 71.1614 | 234.343 | null | null | null | Backbone | 2 | 3 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 3 | 0 | 10 | 0 | 0 | 0 | 94 | null | null | null | null | 15.41416389 | 10.45665488 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 30.21209354 | 44.65177246 | 17.81986123 | 14.24244381 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 35.03339246 | 6.262212162 | 0.0 | 10.61962671 | 0.0 | 25.13666717 | 19.96954627 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 32.2496509 | 11.16746209 | 0.0 | 45.72447242 | 30.21209354 | 2.823684157 | 0.0 | 0 | null | null | Mono76 | 41.13 | null | 171.3349897 | 0.0 | 12.30114806 | -2.2030301 | -1.503901281 | 0.0 | -10.50401102 | -15.55537294 | -12.45315574 | 0.0 | 1.0 | null | null | CNCCCCN[C@H](C=O)Cc1ccccc1 | [2469] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.500916711 | NCCCCN[C@@H](Cc1ccccc1)C(=O)O |
4f524861e8083b3eaa60f62702c6f4afb3ab1a61ea6aed58276b2405c1d4173f | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 269 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 270 | null | null | null | 3 | -0.015674982 | -2.692091845 | -2.81e-16 | -2.795730745 | -4.97e-16 | -1.104264995 | -1.31e-15 | -0.244220584 | 4.022310487 | 1194.200642 | null | [*]NCCCCCN[C@@H](Cc1ccccc1)C([*])=O |$_R1;;;;;;;;;;;;;;;;;_R2;$| | null | 34.19615242 | 32.80267548 | 8.802675481 | 18.17820323 | 16.24297853 | 4.348551336 | 2.397882466 | 2.397882466 | 1.300486479 | 1.300486479 | 0.706144939 | 0.706144939 | N.D | null | null | null | 104.1365222 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 32.98037239 | 248.1888634 | 1.5 | 2.277777778 | 3.0 | 0.533333333 | null | null | null | -1.19 | 18 | 224.178 | 270 | N.D | (2S)-2-(5-aminopentylamino)-3-phenylpropanoic acid | 100712646.8 | 2.5228897 | 9.800864746 | 6.522262222 | 143.8125339 | null | 12.37903679 | 0.319752117 | 12.37903679 | 0.136736128 | 1.040590204 | 0.136736128 | -4.674798228 | -0.319752117 | 1.7759 | 75.7784 | 248.37 | null | null | null | Backbone | 2 | 3 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 3 | 0 | 11 | 0 | 0 | 0 | 100 | null | null | null | null | 15.41416389 | 10.45665488 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 36.58501844 | 44.65177246 | 20.56137834 | 14.24244381 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 37.77490958 | 6.262212162 | 0.0 | 10.61962671 | 0.0 | 31.50959207 | 19.96954627 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 32.2496509 | 11.16746209 | 0.0 | 54.83891443 | 30.21209354 | 2.823684157 | 0.0 | 0 | null | null | Mono77 | 41.13 | null | 188.0923149 | 0.0 | 12.37903679 | -2.302730581 | -1.546379855 | 0.0 | -10.74117053 | -20.53704035 | -12.67736369 | 0.0 | 1.0 | null | null | CNCCCCCN[C@H](C=O)Cc1ccccc1 | [2470] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.489678104 | NCCCCCN[C@@H](Cc1ccccc1)C(=O)O |
6db23aa24ecbd76f3a9115c170a8eca7e96eac6d58c0fafc4aee374d9e53e31a | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 270 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 271 | null | null | null | 6 | -0.015675011 | -2.70481399 | -2.11e-16 | -2.791806216 | -9.62e-16 | -1.121020032 | -1.73e-15 | -0.244250195 | 4.049934679 | 1289.751568 | null | [*]NCCCCCCN[C@@H](Cc1ccccc1)C([*])=O |$_R1;;;;;;;;;;;;;;;;;;_R2;$| | null | 36.69615242 | 35.30267548 | 9.302675481 | 19.42820323 | 17.49297853 | 4.598551336 | 2.522882466 | 2.522882466 | 1.362986479 | 1.362986479 | 0.737394939 | 0.737394939 | N.D | null | null | null | 110.5094471 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 35.7218895 | 262.2045135 | 1.421052632 | 2.157894737 | 2.842105263 | 0.5625 | null | null | null | -1.19 | 19 | 236.189 | 271 | N.D | (2S)-2-(6-aminohexylamino)-3-phenylpropanoic acid | 337987754.6 | 2.622121672 | 10.70686932 | 7.751156388 | 152.987417 | null | 12.44452311 | 0.319752123 | 12.44452311 | 0.136736128 | 1.07225008 | 0.136736128 | -4.792518253 | -0.319752123 | 2.166 | 80.3954 | 262.397 | null | null | null | Backbone | 2 | 3 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 3 | 0 | 12 | 0 | 0 | 0 | 106 | null | null | null | null | 15.41416389 | 10.45665488 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 42.95794334 | 44.65177246 | 23.30289545 | 14.24244381 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 40.51642669 | 6.262212162 | 0.0 | 10.61962671 | 0.0 | 37.88251697 | 19.96954627 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 32.2496509 | 11.16746209 | 0.0 | 63.95335645 | 30.21209354 | 2.823684157 | 0.0 | 0 | null | null | Mono78 | 41.13 | null | 204.9230957 | 0.0 | 12.44452311 | -2.384344752 | -1.582608194 | 0.0 | -10.94400646 | -25.68223847 | -12.85775423 | 0.0 | 1.0 | null | null | CNCCCCCCN[C@H](C=O)Cc1ccccc1 | [2471, 2476, 2481, 2482, 2484, 2488, 2489, 2490, 2491, 2496, 2497, 2501] | ['12', '0', '0', '0', '0', '0'] | 12 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9, 3, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.474194456 | NCCCCCCN[C@@H](Cc1ccccc1)C(=O)O |
d8a581051df72685e6a76b18cea3d418fc40db130204fb38ffff9d86b38e5530 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 271 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 272 | null | null | null | 4 | -0.01567504 | -2.714960341 | -5.5e-16 | -2.790057362 | -7.4e-16 | -1.133245927 | -1.46e-15 | -0.2442789 | 4.075652189 | 1386.320821 | null | [*]NCCCCCCCN[C@@H](Cc1ccccc1)C([*])=O |$_R1;;;;;;;;;;;;;;;;;;;_R2;$| | null | 39.19615242 | 37.80267548 | 9.802675481 | 20.67820323 | 18.74297853 | 4.848551336 | 2.647882466 | 2.647882466 | 1.425486479 | 1.425486479 | 0.768644939 | 0.768644939 | N.D | null | null | null | 116.882372 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 38.46340662 | 276.2201635 | 1.35 | 2.05 | 2.75 | 0.588235294 | null | null | null | -1.19 | 20 | 248.2 | 272 | N.D | (2S)-2-(7-aminoheptylamino)-3-phenylpropanoic acid | 1132939812.0 | 2.722948028 | 11.62131267 | 8.07571312 | 162.1623001 | null | 12.50036928 | 0.319752123 | 12.50036928 | 0.136736128 | 1.098957522 | 0.136736128 | -4.904763007 | -0.319752123 | 2.5561 | 85.0124 | 276.424 | null | null | null | Backbone | 2 | 3 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 3 | 0 | 13 | 0 | 0 | 0 | 112 | null | null | null | null | 15.41416389 | 10.45665488 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 49.33086824 | 44.65177246 | 26.04441257 | 14.24244381 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 43.2579438 | 6.262212162 | 0.0 | 10.61962671 | 0.0 | 44.25544188 | 19.96954627 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 32.2496509 | 11.16746209 | 0.0 | 73.06779846 | 30.21209354 | 2.823684157 | 0.0 | 0 | null | null | Mono79 | 41.13 | null | 221.8165589 | 0.0 | 12.50036928 | -2.452509905 | -1.613873522 | 0.0 | -11.1196129 | -30.95762728 | -13.00663795 | 0.0 | 1.0 | null | null | CNCCCCCCCN[C@H](C=O)Cc1ccccc1 | [2472] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.4552305 | NCCCCCCCN[C@@H](Cc1ccccc1)C(=O)O |
803c6cdd45b56666732c19fe8749e79f5afc0f3df8ddd2da7bab4947360aa447 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 272 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 273 | null | null | null | 5 | -0.015675069 | -2.723129133 | -2.1e-16 | -2.789332671 | -9.14e-16 | -1.142341237 | -1.34e-15 | -0.244306814 | 4.099626953 | 1483.852355 | null | [*]NCCCCCCCCN[C@@H](Cc1ccccc1)C([*])=O |$_R1;;;;;;;;;;;;;;;;;;;;_R2;$| | null | 41.69615242 | 40.30267548 | 10.30267548 | 21.92820323 | 19.99297853 | 5.098551336 | 2.772882466 | 2.772882466 | 1.487986479 | 1.487986479 | 0.799894939 | 0.799894939 | N.D | null | null | null | 123.2552969 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 41.20492373 | 290.2358136 | 1.285714286 | 1.952380952 | 2.619047619 | 0.611111111 | null | null | null | -1.19 | 21 | 260.211 | 273 | N.D | (2S)-2-(8-aminooctylamino)-3-phenylpropanoic acid | 3793733925.0 | 2.825068503 | 12.54311209 | 9.375737329 | 171.3371832 | null | 12.54856931 | 0.319752123 | 12.54856931 | 0.136736128 | 1.121872048 | 0.136736128 | -4.997467797 | -0.319752123 | 2.9462 | 89.6294 | 290.451 | null | null | null | Backbone | 2 | 3 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 3 | 0 | 14 | 0 | 0 | 0 | 118 | null | null | null | null | 15.41416389 | 10.45665488 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 55.70379314 | 44.65177246 | 28.78592968 | 14.24244381 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 45.99946091 | 6.262212162 | 0.0 | 10.61962671 | 0.0 | 50.62836678 | 19.96954627 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 32.2496509 | 11.16746209 | 0.0 | 82.18224047 | 30.21209354 | 2.823684157 | 0.0 | 0 | null | null | Mono80 | 41.13 | null | 238.7643964 | 0.0 | 12.54856931 | -2.510380047 | -1.641131913 | 0.0 | -11.27322109 | -36.33958498 | -13.13198103 | 0.0 | 1.0 | null | null | CNCCCCCCCCN[C@H](C=O)Cc1ccccc1 | [2473] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.433376019 | NCCCCCCCCN[C@@H](Cc1ccccc1)C(=O)O |
8d0aff01c7365cb5fb6acfca4c9e1450537dcef3f245fe481aec7778ef455549 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 273 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 274 | null | null | null | 6 | -0.015675098 | -2.729745138 | -3.87e-16 | -2.789032405 | -5.79e-16 | -1.14921361 | -1.72e-15 | -0.244333952 | 4.122003867 | 1582.295904 | null | [*]NCCCCCCCCCN[C@@H](Cc1ccccc1)C([*])=O |$_R1;;;;;;;;;;;;;;;;;;;;;_R2;$| | null | 44.19615242 | 42.80267548 | 10.80267548 | 23.17820323 | 21.24297853 | 5.348551336 | 2.897882466 | 2.897882466 | 1.550486479 | 1.550486479 | 0.831144939 | 0.831144939 | N.D | null | null | null | 129.6282218 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 43.94644084 | 304.2514636 | 1.227272727 | 1.863636364 | 2.5 | 0.631578947 | null | null | null | -1.19 | 22 | 272.222 | 274 | N.D | (2S)-2-(9-aminononylamino)-3-phenylpropanoic acid | 12692139674.0 | 2.92825367 | 13.47136167 | 9.693109212 | 180.5120663 | null | 12.5906 | 0.319752123 | 12.5906 | 0.136736128 | 1.141798952 | 0.136736128 | -5.079776146 | -0.319752123 | 3.3363 | 94.2464 | 304.478 | null | null | null | Backbone | 2 | 3 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 3 | 0 | 15 | 0 | 0 | 0 | 124 | null | null | null | null | 15.41416389 | 10.45665488 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 62.07671804 | 44.65177246 | 31.52744679 | 14.24244381 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 48.74097803 | 6.262212162 | 0.0 | 10.61962671 | 0.0 | 57.00129168 | 19.96954627 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 32.2496509 | 11.16746209 | 0.0 | 91.29668249 | 30.21209354 | 2.823684157 | 0.0 | 0 | null | null | Mono81 | 41.13 | null | 255.7599998 | 0.0 | 12.5906 | -2.560178125 | -1.665108395 | 0.0 | -11.40878219 | -41.81067257 | -13.23919183 | 0.0 | 1.0 | null | null | CNCCCCCCCCCN[C@H](C=O)Cc1ccccc1 | [2474] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.409024718 | NCCCCCCCCCN[C@@H](Cc1ccccc1)C(=O)O |
063b9a9608e7f2754ab8a93b962bcfe33d9c5c955af49dd75f179810d38fe4c8 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 274 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 275 | null | null | null | 5 | -0.015675127 | -2.735169344 | -4.49e-16 | -2.788915526 | -8.83e-16 | -1.154527966 | -1.26e-15 | -0.244360351 | 4.142915386 | 1681.606146 | null | [*]NCCCCCCCCCCN[C@@H](Cc1ccccc1)C([*])=O |$_R1;;;;;;;;;;;;;;;;;;;;;;_R2;$| | null | 46.69615242 | 45.30267548 | 11.30267548 | 24.42820323 | 22.49297853 | 5.598551336 | 3.022882466 | 3.022882466 | 1.612986479 | 1.612986479 | 0.862394939 | 0.862394939 | N.D | null | null | null | 136.0011467 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 46.68795795 | 318.2671137 | 1.173913043 | 1.782608696 | 2.391304348 | 0.65 | null | null | null | -1.19 | 23 | 284.233 | 275 | N.D | (2S)-2-(10-aminodecylamino)-3-phenylpropanoic acid | 42428299142.0 | 3.032325241 | 14.40529779 | 11.05283437 | 189.6869495 | null | 12.62757927 | 0.319752123 | 12.62757927 | 0.136736128 | 1.159319182 | 0.136736128 | -5.154689931 | -0.319752123 | 3.7264 | 98.8634 | 318.505 | null | null | null | Backbone | 2 | 3 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 3 | 0 | 16 | 0 | 0 | 0 | 130 | null | null | null | null | 15.41416389 | 10.45665488 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 68.44964295 | 44.65177246 | 34.2689639 | 14.24244381 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 51.48249514 | 6.262212162 | 0.0 | 10.61962671 | 0.0 | 63.37421658 | 19.96954627 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 32.2496509 | 11.16746209 | 0.0 | 100.4111245 | 30.21209354 | 2.823684157 | 0.0 | 0 | null | null | Mono82 | 41.13 | null | 272.797989 | 0.0 | 12.62757927 | -2.603519213 | -1.686362818 | 0.0 | -11.52934161 | -47.35758817 | -13.3320898 | 0.0 | 1.0 | null | null | CNCCCCCCCCCCN[C@H](C=O)Cc1ccccc1 | [2475] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.382356213 | NCCCCCCCCCCN[C@@H](Cc1ccccc1)C(=O)O |
b6b22a217decfc45e5b2234c332bd783dfc6afedb432a27c01ebf1dcf7c11c1b | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 275 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 276 | null | null | null | 6 | -0.19596535 | -2.697599343 | -0.102803221 | -2.750521683 | -0.000608096 | -1.121442393 | -1.04e-15 | -0.244192975 | 6.770164367 | 710.3492096 | null | [*]NCCCCCCNCC([*])=O |$_R1;;;;;;;;;;;_R2;$| | null | 26.73205081 | 25.80267548 | 5.802675481 | 13.50277675 | 12.49297853 | 2.598551336 | 1.161079067 | 1.161079067 | 0.512652044 | 0.512652044 | 0.225076022 | 0.225076022 | N-(6-aminohexyl)glycine | null | null | null | 68.83994443 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 27.49733817 | 172.1575633 | 1.5 | 2.25 | 2.916666667 | 0.888888889 | null | null | null | -0.41 | 12 | 152.112 | 276 | N.D | 2-(6-aminohexylamino)acetic acid | 814065.8718 | 1.389045277 | 10.59 | 9.59 | 103.1355577 | null | 11.07067406 | 0.319752123 | 11.07067406 | 0.13325432 | 0.993744671 | 0.13325432 | -4.503585128 | -0.319752123 | 0.5547 | 51.3284 | 172.272 | null | null | null | Backbone | 2 | 3 | null | G | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 3 | 0 | 10 | 0 | 0 | 0 | 72 | null | null | null | null | 15.41416389 | 10.45665488 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 12.7458498 | 32.71539607 | 20.56137834 | 9.238376797 | null | null | PEPTIDE | 10442200 | H | OH | - | null | null | null | null | null | 0 | null | 32.29187535 | 6.262212162 | 0.0 | 10.61962671 | 0.0 | 25.49169961 | 26.46640595 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 32.72861812 | 4.794537184 | 0.0 | 50.16535362 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | Mono83 | 41.13 | null | 149.7229477 | 0.0 | 11.07067406 | -2.084336602 | 0.0 | 0.0 | 0.0 | -20.0466896 | -15.99592884 | 0.0 | 1.0 | null | null | CNCCCCCCNCC=O | [2506, 2508, 2509] | ['3', '0', '0', '0', '0', '0'] | 3 | [0, 0, 0, 1, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.394142892 | NCCCCCCNCC(=O)O |
8a0d5b89677c00cd0b83297cd0e83a5b3aa0bf95c8e2b7682d6e2582cfcb15b4 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 276 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 277 | null | null | null | 9 | -0.194135143 | -2.703533638 | -0.102629085 | -2.77591992 | -0.000607947 | -1.121793243 | -3.06e-15 | -0.246561456 | 7.011349924 | 797.0386028 | null | C[C@H](NCCCCCCN[*])C([*])=O |$;;;;;;;;;;_R1;;_R2;$| | null | 29.23205081 | 28.30267548 | 6.302675481 | 14.75277675 | 13.74297853 | 2.848551336 | 1.397882466 | 1.397882466 | 0.619584779 | 0.619584779 | 0.253026872 | 0.253026872 | N.D | null | null | null | 75.21286933 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 30.23885528 | 186.1732133 | 1.615384615 | 2.384615385 | 3.0 | 0.9 | null | null | null | -0.41 | 13 | 164.123 | 277 | N.D | (2S)-2-(6-aminohexylamino)propanoic acid | 2657934.228 | 1.498899775 | 9.676281277 | 9.504488074 | 112.3104408 | null | 11.54504906 | 0.319752123 | 11.54504906 | 0.136111228 | 1.030624836 | 0.136111228 | -4.629010299 | -0.319752123 | 0.9432 | 55.9234 | 186.299 | null | null | null | Backbone | 2 | 3 | null | A | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 3 | 0 | 11 | 0 | 0 | 0 | 78 | null | null | null | null | 15.41416389 | 10.45665488 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 12.7458498 | 39.56728819 | 24.67365401 | 7.388651025 | null | null | PEPTIDE | 122513635 | H | OH | - | null | null | null | null | null | 0 | null | 35.03339246 | 6.262212162 | 0.0 | 10.61962671 | 0.0 | 38.36148419 | 19.96954627 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 32.2496509 | 4.794537184 | 0.0 | 59.75876285 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | Mono84 | 41.13 | null | 165.9982651 | 0.0 | 11.54504906 | -2.267050101 | 0.0 | 0.0 | -4.181048005 | -20.72249388 | -16.45605549 | 0.0 | 1.0 | null | null | CNCCCCCCN[C@@H](C)C=O | [2477, 2478, 2507] | ['3', '0', '0', '0', '0', '0'] | 3 | [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 2, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.415830798 | C[C@H](NCCCCCCN)C(=O)O |
437a407d3a828818fb1f25c466b89bebc396b026425112fa8579802545649617 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 277 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 278 | null | null | null | 1 | -0.194135143 | -2.703533638 | -0.102629085 | -2.77591992 | -0.000607947 | -1.121793243 | -3.06e-15 | -0.246561456 | 7.011349924 | 797.0386028 | null | C[C@@H](NCCCCCCN[*])C([*])=O |$;;;;;;;;;;_R1;;_R2;$| | null | 29.23205081 | 28.30267548 | 6.302675481 | 14.75277675 | 13.74297853 | 2.848551336 | 1.397882466 | 1.397882466 | 0.619584779 | 0.619584779 | 0.253026872 | 0.253026872 | N.D | null | null | null | 75.21286933 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 30.23885528 | 186.1732133 | 1.615384615 | 2.384615385 | 3.0 | 0.9 | null | null | null | -0.41 | 13 | 164.123 | 278 | N.D | (2R)-2-(6-aminohexylamino)propanoic acid | 2657934.228 | 1.498899775 | 9.676281277 | 9.504488074 | 112.3104408 | null | 11.54504906 | 0.319752123 | 11.54504906 | 0.136111228 | 1.030624836 | 0.136111228 | -4.629010299 | -0.319752123 | 0.9432 | 55.9234 | 186.299 | null | null | null | Backbone | 2 | 3 | null | A | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 3 | 0 | 11 | 0 | 0 | 0 | 78 | null | null | null | null | 15.41416389 | 10.45665488 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 12.7458498 | 39.56728819 | 24.67365401 | 7.388651025 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 0 | null | 35.03339246 | 6.262212162 | 0.0 | 10.61962671 | 0.0 | 38.36148419 | 19.96954627 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 32.2496509 | 4.794537184 | 0.0 | 59.75876285 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | Mono85 | 41.13 | null | 165.9982651 | 0.0 | 11.54504906 | -2.267050101 | 0.0 | 0.0 | -4.181048005 | -20.72249388 | -16.45605549 | 0.0 | 1.0 | null | null | CNCCCCCCN[C@H](C)C=O | [2510, 2511, 2512, 2513] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 1, 0, 1, 1, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.415830798 | C[C@@H](NCCCCCCN)C(=O)O |
e9153364024633563ee93cd9013378e4a39991e1deb79e4b805a9fb59760df06 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 278 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 279 | null | null | null | 5 | -0.194099646 | -2.724824225 | -0.102628571 | -2.800073101 | -0.000607494 | -1.136250755 | -2.21e-15 | -0.247659606 | 7.651970787 | 1052.883339 | null | CC(C)C[C@H](NCCCCCCN[*])C([*])=O |$;;;;;;;;;;;;;_R1;;_R2;$| | null | 36.73205081 | 35.80267548 | 7.802675481 | 18.50277675 | 17.49297853 | 3.598551336 | 1.897882466 | 1.897882466 | 0.862986479 | 0.862986479 | 0.424894939 | 0.424894939 | N.D | null | null | null | 94.33164403 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 38.46340662 | 228.2201635 | 1.4375 | 2.1875 | 2.8125 | 0.923076923 | null | null | null | -0.41 | 16 | 200.156 | 279 | N.D | (2S)-2-(6-aminohexylamino)-4-methylpentanoic acid | 97083146.42 | 1.829537935 | 11.08669181 | 10.11952979 | 139.8350901 | null | 12.31494702 | 0.319752123 | 12.31494702 | 0.136405248 | 1.116558643 | 0.136405248 | -4.92658553 | -0.319752123 | 1.9694 | 69.7044 | 228.38 | null | null | null | Backbone | 2 | 3 | null | L | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 3 | 0 | 14 | 0 | 0 | 0 | 96 | null | null | null | null | 15.41416389 | 10.45665488 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 26.44963404 | 44.98227866 | 32.89820535 | 7.388651025 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 0 | null | 43.2579438 | 6.262212162 | 0.0 | 10.61962671 | 5.893957685 | 51.58630121 | 19.96954627 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 32.2496509 | 4.794537184 | 5.893957685 | 81.2081312 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | Mono86 | 41.13 | null | 216.4319177 | 0.0 | 12.31494702 | -2.678608907 | 0.0 | -4.665091183 | -4.898756339 | -27.00242781 | -21.83531379 | 0.0 | 1.0 | null | null | CNCCCCCCN[C@H](C=O)CC(C)C | [2479, 2480] | ['2', '0', '0', '0', '0', '0'] | 2 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.419494573 | CC(C)C[C@H](NCCCCCCN)C(=O)O |
8d3f570999fd5d35b1d8de861804fcf1b6c295d55b44a7c07b739a4ee53af027 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 279 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 280 | null | null | null | 5 | -0.015675011 | -2.70481399 | -2.11e-16 | -2.791806216 | -9.62e-16 | -1.121020032 | -1.73e-15 | -0.244250195 | 4.049934679 | 1289.751568 | null | [*]NCCCCCCN[C@H](Cc1ccccc1)C([*])=O |$_R1;;;;;;;;;;;;;;;;;;_R2;$| | null | 36.69615242 | 35.30267548 | 9.302675481 | 19.42820323 | 17.49297853 | 4.598551336 | 2.522882466 | 2.522882466 | 1.362986479 | 1.362986479 | 0.737394939 | 0.737394939 | N.D | null | null | null | 110.5094471 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 35.7218895 | 262.2045135 | 1.421052632 | 2.157894737 | 2.842105263 | 0.5625 | null | null | null | -1.19 | 19 | 236.189 | 280 | N.D | (2R)-2-(6-aminohexylamino)-3-phenylpropanoic acid | 337987754.6 | 2.622121672 | 10.70686932 | 7.751156388 | 152.987417 | null | 12.44452311 | 0.319752123 | 12.44452311 | 0.136736128 | 1.07225008 | 0.136736128 | -4.792518253 | -0.319752123 | 2.166 | 80.3954 | 262.397 | null | null | null | Backbone | 2 | 3 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 3 | 0 | 12 | 0 | 0 | 0 | 106 | null | null | null | null | 15.41416389 | 10.45665488 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 42.95794334 | 44.65177246 | 23.30289545 | 14.24244381 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 40.51642669 | 6.262212162 | 0.0 | 10.61962671 | 0.0 | 37.88251697 | 19.96954627 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 32.2496509 | 11.16746209 | 0.0 | 63.95335645 | 30.21209354 | 2.823684157 | 0.0 | 0 | null | null | Mono87 | 41.13 | null | 204.9230957 | 0.0 | 12.44452311 | -2.384344752 | -1.582608194 | 0.0 | -10.94400646 | -25.68223847 | -12.85775423 | 0.0 | 1.0 | null | null | CNCCCCCCN[C@@H](C=O)Cc1ccccc1 | [2483, 2485, 2486, 2487] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 1, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.474194456 | NCCCCCCN[C@H](Cc1ccccc1)C(=O)O |
b7ab1d8ae2062f97147a740ca369c310af97b70dd709161a3bf6de0f7a28af72 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 280 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 281 | null | null | null | 7 | -0.015659796 | -2.72310214 | -3.53e-16 | -2.774556326 | -3.6e-16 | -1.123209258 | -7.91e-16 | -0.246046032 | 4.329260239 | 1380.811046 | null | CN(CCCCCCN[*])[C@@H](Cc1ccccc1)C([*])=O |$;;;;;;;;;_R1;;;;;;;;;;_R2;$| | null | 39.19615242 | 37.80267548 | 9.802675481 | 20.6395281 | 18.76937173 | 4.822158134 | 2.746489264 | 2.746489264 | 1.530691577 | 1.530691577 | 0.816118412 | 0.816118412 | N.D | null | null | null | 117.0753704 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 38.42232309 | 276.2201635 | 1.5 | 2.3 | 3.0 | 0.588235294 | null | null | null | -1.19 | 20 | 248.2 | 281 | N.D | (2S)-2-[6-aminohexyl(methyl)amino]-3-phenylpropanoic acid | 974603970.2 | 2.722948028 | 10.58005719 | 6.826182966 | 162.314215 | null | 12.76118977 | 0.319752123 | 12.76118977 | 0.136946059 | 1.115953784 | 0.136946059 | -5.012185374 | -0.319752123 | 2.5082 | 85.0227 | 276.424 | null | null | null | Backbone | 1 | 3 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 3 | 0 | 13 | 0 | 0 | 0 | 112 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 42.95794334 | 51.62759936 | 27.41517112 | 14.24244381 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 43.21686028 | 6.262212162 | 0.0 | 10.20972308 | 0.0 | 37.88251697 | 26.94537317 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 44.12538753 | 11.16746209 | 0.0 | 68.06563211 | 30.21209354 | 1.411842078 | 0.0 | 0 | null | null | Mono88 | 32.34 | null | 222.7572329 | 0.0 | 11.3865951 | -1.115953784 | -1.710385972 | 0.0 | -11.65459654 | -26.66628928 | -17.82993575 | 0.0 | 1.0 | null | null | CNCCCCCCN(C)[C@H](C=O)Cc1ccccc1 | [2492] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.497735265 | CN(CCCCCCN)[C@@H](Cc1ccccc1)C(=O)O |
11074105a151c79b19d20954cef54648726679c4b5c1cfbcff12d595a6f343f6 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 281 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 282 | null | null | null | 6 | -0.01130124 | -2.713709846 | -3.22e-16 | -2.736959411 | -2.89e-16 | -1.121980358 | -9.93e-16 | -0.244274424 | 4.252475194 | 1285.751568 | null | [*]NCCCCCCN(CC([*])=O)Cc1ccccc1 |$_R1;;;;;;;;;;;_R2;;;;;;;;$| | null | 36.69615242 | 35.30267548 | 9.302675481 | 19.3895281 | 17.51937173 | 4.572158134 | 2.496489264 | 2.496489264 | 1.34806224 | 1.34806224 | 0.749455443 | 0.749455443 | N.D | null | null | null | 110.7024455 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 35.68080598 | 262.2045135 | 1.421052632 | 2.210526316 | 2.947368421 | 0.5625 | null | null | null | -1.19 | 19 | 236.189 | 282 | N.D | 2-[6-aminohexyl(benzyl)amino]acetic acid | 298242903.8 | 2.622121672 | 10.70686932 | 7.751156388 | 153.1393319 | null | 12.0620134 | 0.319752123 | 12.0620134 | 0.133490066 | 1.084479131 | 0.133490066 | -4.885661139 | -0.319752123 | 2.4673 | 80.1777 | 262.397 | null | null | null | Backbone | 1 | 3 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 3 | 0 | 12 | 0 | 0 | 0 | 106 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 42.95794334 | 38.27884756 | 29.79975514 | 16.09216958 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 40.47534317 | 6.262212162 | 0.0 | 10.20972308 | 0.0 | 31.98855929 | 26.46640595 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 37.62852785 | 11.29139687 | 0.0 | 65.324115 | 30.21209354 | 1.411842078 | 0.0 | 0 | null | null | Mono89 | 32.34 | null | 205.8538139 | 0.0 | 10.88899327 | -1.084479131 | -1.642537262 | 0.0 | -6.664096709 | -21.67393106 | -21.76109639 | 0.0 | 1.0 | null | null | CNCCCCCCN(CC=O)Cc1ccccc1 | [2493] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.490994733 | NCCCCCCN(CC(=O)O)Cc1ccccc1 |
c34fc18b77bc926ef467ded765664583f7b84b8833274fdb7eba9bab9f653fa8 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 282 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 283 | null | null | null | 5 | -0.015665083 | -2.716444694 | -3.36e-16 | -2.79101592 | -5.81e-16 | -1.125194972 | -5.79e-16 | -0.244322203 | 4.113343773 | 1366.811046 | null | CN([*])CCCCCCN[C@@H](Cc1ccccc1)C([*])=O |$;;_R1;;;;;;;;;;;;;;;;;_R2;$| | null | 39.19615242 | 37.80267548 | 9.802675481 | 20.6395281 | 18.76937173 | 4.822158134 | 2.746489264 | 2.746489264 | 1.418888178 | 1.418888178 | 0.765345789 | 0.765345789 | N.D | null | null | null | 117.0753704 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 38.42232309 | 276.2201635 | 1.45 | 2.2 | 2.9 | 0.588235294 | null | null | null | -1.19 | 20 | 248.2 | 283 | N.D | (2S)-2-[6-(methylamino)hexylamino]-3-phenylpropanoic acid | 951762918.9 | 2.722948028 | 10.58005719 | 8.07571312 | 162.314215 | null | 12.50606773 | 0.309399938 | 12.50606773 | 0.136736128 | 1.118672029 | 0.136736128 | -4.912468152 | -0.309399938 | 2.5082 | 85.0227 | 276.424 | null | null | null | Backbone | 1 | 3 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 3 | 0 | 13 | 0 | 0 | 0 | 112 | null | null | null | null | 15.00426027 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 42.95794334 | 51.62759936 | 27.41517112 | 14.24244381 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 43.21686028 | 6.262212162 | 0.0 | 10.20972308 | 0.0 | 37.88251697 | 26.94537317 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 44.12538753 | 11.16746209 | 0.0 | 68.06563211 | 30.21209354 | 1.411842078 | 0.0 | 0 | null | null | Mono90 | 32.34 | null | 221.8711148 | 0.0 | 11.37131765 | -1.355798375 | -1.615738125 | 0.0 | -11.1301632 | -26.37062525 | -17.60344088 | 0.0 | 1.0 | null | null | CN(C)CCCCCCN[C@H](C=O)Cc1ccccc1 | [2494, 2498, 2499, 2500, 2502, 2503, 2504, 2505] | ['8', '0', '0', '0', '0', '0'] | 8 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 5, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.497735265 | CNCCCCCCN[C@@H](Cc1ccccc1)C(=O)O |
8f8f49367505bb79b7d7499a0247a64010b4f072b6b04df47f251c9751a4894b | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 284 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 285 | null | null | null | 3 | -0.195287277 | -2.659215146 | -0.102623862 | -2.721139409 | -0.000608558 | -1.093735126 | -9.02e-16 | -0.246580492 | 6.498798754 | 491.0314853 | null | C[C@H](CCCN[*])C([*])=O |$;;;;;;_R1;;_R2;$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.09807621 | 9.348551336 | 1.901337741 | 0.95066887 | 0.95066887 | 0.401365471 | 0.401365471 | 0.143917218 | 0.143917218 | N.D | null | null | null | 50.53641171 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.60246186 | 129.1153641 | 2.333333333 | 3.222222222 | 3.777777778 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 285 | N.D | (2R)-5-amino-2-methylpentanoic acid | 27140.0547 | 0.981049145 | 5.761061599 | 5.501919994 | 77.77290213 | null | 11.31786907 | 0.319751738 | 11.31786907 | 0.122292685 | 0.89663785 | 0.122292685 | -4.196296296 | -0.319751738 | 0.821 | 38.3887 | 129.203 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.851892117 | 26.21853639 | 23.71381892 | 0.0 | null | null | PEPTIDE | 97053182 | H | OH | - | null | null | null | null | null | 0 | null | 25.39699905 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 19.59774192 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.73489875 | 4.794537184 | 5.893957685 | 38.78836171 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono92 | 29.1 | null | 108.9039166 | 0.0 | 11.31786907 | -0.89663785 | 0.0 | -4.063064059 | 0.0 | -10.69554233 | -11.39987481 | 0.0 | 1.0 | null | null | CNCCC[C@@H](C)C=O | [5606, 5608, 5610, 5612] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 1, 2, 1, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.439618262 | C[C@H](CCCN)C(=O)O |
f815c572fcb0ca1411c6f509ce5f6b04e9955be84aa5cf58523f8b0a3c386e98 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 285 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 286 | null | null | null | 7 | -0.195287277 | -2.659215146 | -0.102623862 | -2.721139409 | -0.000608558 | -1.093735126 | -9.02e-16 | -0.246580492 | 6.498798754 | 491.0314853 | null | C[C@@H](CCCN[*])C([*])=O |$;;;;;;_R1;;_R2;$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.09807621 | 9.348551336 | 1.901337741 | 0.95066887 | 0.95066887 | 0.401365471 | 0.401365471 | 0.143917218 | 0.143917218 | N.D | null | null | null | 50.53641171 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.60246186 | 129.1153641 | 2.333333333 | 3.222222222 | 3.777777778 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 286 | N.D | (2S)-5-amino-2-methylpentanoic acid | 27140.0547 | 0.981049145 | 5.761061599 | 5.501919994 | 77.77290213 | null | 11.31786907 | 0.319751738 | 11.31786907 | 0.122292685 | 0.89663785 | 0.122292685 | -4.196296296 | -0.319751738 | 0.821 | 38.3887 | 129.203 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.851892117 | 26.21853639 | 23.71381892 | 0.0 | null | null | PEPTIDE | 55284073 | H | OH | - | null | null | null | null | null | 0 | null | 25.39699905 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 19.59774192 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.73489875 | 4.794537184 | 5.893957685 | 38.78836171 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono93 | 29.1 | null | 108.9039166 | 0.0 | 11.31786907 | -0.89663785 | 0.0 | -4.063064059 | 0.0 | -10.69554233 | -11.39987481 | 0.0 | 1.0 | null | null | CNCCC[C@H](C)C=O | [5607, 5609, 5611, 5613, 5638, 5639, 5640, 5641] | ['8', '0', '0', '0', '0', '0'] | 8 | [0, 0, 0, 1, 0, 1, 2, 2, 2, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.439618262 | C[C@@H](CCCN)C(=O)O |
d72d6b0e67d0304f1765624ed74fd7a8e700ad4aa5f7cfd4a941eb09ee0d6121 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 286 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 287 | null | null | null | 2 | -0.197039582 | -2.682337581 | -0.102800697 | -2.733827201 | -0.000608557 | -1.107193182 | -1.26e-15 | -0.246618491 | 6.695232816 | 491.0314853 | null | C[C@H](CCN[*])CC([*])=O |$;;;;;_R1;;;_R2;$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.09807621 | 9.348551336 | 1.901337741 | 0.95066887 | 0.95066887 | 0.412834435 | 0.412834435 | 0.166133585 | 0.166133585 | N.D | null | null | null | 50.53641171 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.60246186 | 129.1153641 | 2.333333333 | 3.222222222 | 3.777777778 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 287 | N.D | (3R)-5-amino-3-methylpentanoic acid | 27090.87093 | 0.981049145 | 5.761061599 | 5.501919994 | 77.77290213 | null | 11.16016074 | 0.319741603 | 11.16016074 | 0.121866371 | 0.917131047 | 0.121866371 | -4.222337963 | -0.319741603 | 0.821 | 38.3887 | 129.203 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.851892117 | 25.73956917 | 24.19278613 | 0.0 | null | null | PEPTIDE | 96503353 | H | OH | - | null | null | null | null | null | 0 | null | 25.39699905 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 19.59774192 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.73489875 | 4.794537184 | 5.893957685 | 38.78836171 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono94 | 29.1 | null | 109.3065681 | 0.0 | 11.16016074 | -0.917131047 | 0.0 | -4.222337963 | 0.0 | -10.56439342 | -11.59619969 | 0.0 | 1.0 | null | null | CNCC[C@@H](C)CC=O | [5614, 5616, 5618, 5620] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 1, 1, 1, 0, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.556741459 | C[C@H](CCN)CC(=O)O |
5a4da49ab745c4ef07dc54cc4c5ff06d44ba010f727aae5e1f09d2ec07a6da0f | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 287 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 288 | null | null | null | 1 | -0.197039582 | -2.682337581 | -0.102800697 | -2.733827201 | -0.000608557 | -1.107193182 | -1.26e-15 | -0.246618491 | 6.695232816 | 491.0314853 | null | C[C@@H](CCN[*])CC([*])=O |$;;;;;_R1;;;_R2;$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.09807621 | 9.348551336 | 1.901337741 | 0.95066887 | 0.95066887 | 0.412834435 | 0.412834435 | 0.166133585 | 0.166133585 | N.D | null | null | null | 50.53641171 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.60246186 | 129.1153641 | 2.333333333 | 3.222222222 | 3.777777778 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 288 | N.D | (3S)-5-amino-3-methylpentanoic acid | 27090.87093 | 0.981049145 | 5.761061599 | 5.501919994 | 77.77290213 | null | 11.16016074 | 0.319741603 | 11.16016074 | 0.121866371 | 0.917131047 | 0.121866371 | -4.222337963 | -0.319741603 | 0.821 | 38.3887 | 129.203 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.851892117 | 25.73956917 | 24.19278613 | 0.0 | null | null | PEPTIDE | 55290617 | H | OH | - | null | null | null | null | null | 0 | null | 25.39699905 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 19.59774192 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.73489875 | 4.794537184 | 5.893957685 | 38.78836171 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono95 | 29.1 | null | 109.3065681 | 0.0 | 11.16016074 | -0.917131047 | 0.0 | -4.222337963 | 0.0 | -10.56439342 | -11.59619969 | 0.0 | 1.0 | null | null | CNCC[C@H](C)CC=O | [5615, 5617, 5619, 5621] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 1, 1, 1, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.556741459 | C[C@@H](CCN)CC(=O)O |
86d9a4f55c802be9a7a778d4418b207596e355dbc76b877b55d266cfe2166a2b | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 288 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 289 | null | null | null | 4 | -0.197064942 | -2.690317636 | -0.102800959 | -2.754775809 | -0.000608557 | -1.108229149 | -2.08e-15 | -0.246541456 | 6.765844673 | 491.0314853 | null | C[C@H](CCC([*])=O)CN[*] |$;;;;;_R2;;;;_R1$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.09807621 | 9.348551336 | 1.901337741 | 0.95066887 | 0.95066887 | 0.406236135 | 0.406236135 | 0.171868067 | 0.171868067 | N.D | null | null | null | 50.53641171 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.60246186 | 129.1153641 | 2.333333333 | 3.222222222 | 3.777777778 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 289 | N.D | (4R)-5-amino-4-methylpentanoic acid | 27072.69403 | 0.981049145 | 5.761061599 | 5.501919994 | 77.77290213 | null | 11.07010972 | 0.319486688 | 11.07010972 | 0.121877659 | 0.942756047 | 0.121877659 | -4.246666667 | -0.319486688 | 0.821 | 38.3887 | 129.203 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.851892117 | 25.73956917 | 24.19278613 | 0.0 | null | null | PEPTIDE | 88066643 | H | OH | - | null | null | null | null | null | 0 | null | 25.39699905 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 19.59774192 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.73489875 | 4.794537184 | 5.893957685 | 38.78836171 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono96 | 29.1 | null | 109.4416021 | 0.0 | 11.07010972 | -0.942756047 | 0.0 | -4.246666667 | 0.0 | -10.43138416 | -11.72423824 | 0.0 | 1.0 | null | null | CNC[C@H](C)CCC=O | [5622, 5624, 5626, 5628] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 1, 1, 1, 0, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.556741459 | C[C@@H](CN)CCC(=O)O |
1869a4ab64cc7e21d4f4f11350afcbe38f3e499cffee73eb54acdbf74398fd18 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 289 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 290 | null | null | null | 6 | -0.197064942 | -2.690317636 | -0.102800959 | -2.754775809 | -0.000608557 | -1.108229149 | -2.08e-15 | -0.246541456 | 6.765844673 | 491.0314853 | null | C[C@@H](CCC([*])=O)CN[*] |$;;;;;_R2;;;;_R1$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.09807621 | 9.348551336 | 1.901337741 | 0.95066887 | 0.95066887 | 0.406236135 | 0.406236135 | 0.171868067 | 0.171868067 | N.D | null | null | null | 50.53641171 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.60246186 | 129.1153641 | 2.333333333 | 3.222222222 | 3.777777778 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 290 | N.D | (4S)-5-amino-4-methylpentanoic acid | 27072.69403 | 0.981049145 | 5.761061599 | 5.501919994 | 77.77290213 | null | 11.07010972 | 0.319486688 | 11.07010972 | 0.121877659 | 0.942756047 | 0.121877659 | -4.246666667 | -0.319486688 | 0.821 | 38.3887 | 129.203 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.851892117 | 25.73956917 | 24.19278613 | 0.0 | null | null | PEPTIDE | 96732635 | H | OH | - | null | null | null | null | null | 0 | null | 25.39699905 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 19.59774192 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.73489875 | 4.794537184 | 5.893957685 | 38.78836171 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono97 | 29.1 | null | 109.4416021 | 0.0 | 11.07010972 | -0.942756047 | 0.0 | -4.246666667 | 0.0 | -10.43138416 | -11.72423824 | 0.0 | 1.0 | null | null | CNC[C@@H](C)CCC=O | [5623, 5625, 5627, 5629] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 0, 3, 0, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.556741459 | C[C@H](CN)CCC(=O)O |
81911b05930cd3da038e9d2816204e835f28d17640f941959bf3b55ab131bf90 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 290 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 291 | null | null | null | 6 | -0.197065254 | -2.683892373 | -0.102800943 | -2.757605649 | -0.000608554 | -1.097567375 | -5.55e-16 | -0.246810944 | 6.689649491 | 491.0314853 | null | C[C@H](CCCC([*])=O)N[*] |$;;;;;;_R2;;;_R1$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.09807621 | 9.348551336 | 1.901337741 | 0.937472269 | 0.937472269 | 0.406236135 | 0.406236135 | 0.143917218 | 0.143917218 | N.D | null | null | null | 50.53641171 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.60246186 | 129.1153641 | 2.333333333 | 3.222222222 | 3.777777778 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 291 | N.D | (5R)-5-aminohexanoic acid | 27369.40311 | 0.981049145 | 5.761061599 | 5.501919994 | 77.77290213 | null | 11.01377468 | 0.317277115 | 11.01377468 | 0.122133296 | 0.96296438 | 0.122133296 | -4.220625 | -0.317277115 | 0.9635 | 38.4367 | 129.203 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 26.57356882 | 30.2106786 | 0.0 | null | null | PEPTIDE | 55291308 | H | OH | - | null | null | null | null | null | 0 | null | 25.39699905 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 31.98855929 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 0.0 | 45.16128661 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono98 | 29.1 | null | 109.342262 | 0.0 | 11.01377468 | -0.96296438 | 0.0 | 0.0 | -4.127430556 | -14.50018802 | -7.598787084 | 0.0 | 1.0 | null | null | CN[C@H](C)CCCC=O | [5630, 5632, 5634, 5636] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 2, 1, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.442316976 | C[C@@H](N)CCCC(=O)O |
b09cabc99ee28091842ab3be88391976fcc8087a9f8ae7034706384bbe7e06f8 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 291 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 292 | null | null | null | 2 | -0.197065254 | -2.683892373 | -0.102800943 | -2.757605649 | -0.000608554 | -1.097567375 | -5.55e-16 | -0.246810944 | 6.689649491 | 491.0314853 | null | C[C@@H](CCCC([*])=O)N[*] |$;;;;;;_R2;;;_R1$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.09807621 | 9.348551336 | 1.901337741 | 0.937472269 | 0.937472269 | 0.406236135 | 0.406236135 | 0.143917218 | 0.143917218 | N.D | null | null | null | 50.53641171 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.60246186 | 129.1153641 | 2.333333333 | 3.222222222 | 3.777777778 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 292 | N.D | (5S)-5-aminohexanoic acid | 27369.40311 | 0.981049145 | 5.761061599 | 5.501919994 | 77.77290213 | null | 11.01377468 | 0.317277115 | 11.01377468 | 0.122133296 | 0.96296438 | 0.122133296 | -4.220625 | -0.317277115 | 0.9635 | 38.4367 | 129.203 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 26.57356882 | 30.2106786 | 0.0 | null | null | PEPTIDE | 92276817 | H | OH | - | null | null | null | null | null | 0 | null | 25.39699905 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 31.98855929 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 0.0 | 45.16128661 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Mono99 | 29.1 | null | 109.342262 | 0.0 | 11.01377468 | -0.96296438 | 0.0 | 0.0 | -4.127430556 | -14.50018802 | -7.598787084 | 0.0 | 1.0 | null | null | CN[C@@H](C)CCCC=O | [5631, 5633, 5635, 5637] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 2, 2, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.442316976 | C[C@H](N)CCCC(=O)O |
b2cb7f2eed944940e094eba5ddf7f970d6ecd8ae6ee147c34fd9b20c24e7cd6e | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 292 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 293 | null | null | null | 2 | -1.34e-16 | -2.569415814 | -9.32e-17 | -2.812324738 | -3.43e-17 | -0.9717726 | -3.73e-17 | -0.246271793 | 6.432714845 | 560.478994 | null | CNC(=O)[C@H](CSCC([*])=O)N[*] |$;;;;;;;;;_R2;;;_R1$| | null | 21.51650786 | 19.61917206 | 6.435668643 | 11.12056713 | 9.355350963 | 3.277420353 | 1.28561445 | 1.897986886 | 0.656328249 | 1.137134893 | 0.261935646 | 0.584261691 | N.D | null | null | null | 65.93036359 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 19.27278683 | 190.0775987 | 2.083333333 | 2.916666667 | 3.5 | 0.714285714 | null | null | null | -0.55 | 12 | 176.156 | 293 | N.D | 2-[(2R)-2-amino-3-(methylamino)-3-oxopropyl]sulfanylacetic acid | 72565.49838 | 2.091608223 | 7.118179478 | 4.353178981 | 96.26048257 | null | 12.27380952 | 0.357793211 | 12.27380952 | 0.237225501 | 0.76401644 | 0.237225501 | -3.984259259 | -0.357793211 | -0.7475 | 50.3034 | 190.268 | null | null | null | Backbone | 2 | 4 | null | C | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 5 | 0 | 8 | 0 | 0 | 0 | 70 | null | null | null | null | 15.41416389 | 9.044812797 | 1.411842078 | 5.907179729 | 0.0 | 0.0 | 4.794537184 | 0.0 | 11.76188495 | 0.0 | 0.0 | 6.9758269 | 32.09332623 | 7.388651025 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 0 | null | 28.8618612 | 23.93127684 | 0.0 | 10.61962671 | 0.0 | 6.017892468 | 25.36156757 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 11.76188495 | 43.54885193 | 9.589074368 | 0.0 | 16.44910267 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | Mono100 | 58.2 | null | 101.3287175 | -0.76401644 | 23.22267648 | -1.780879157 | -7.10764444 | -2.310782785 | -3.984259259 | -1.981352553 | -7.205792667 | 0.0 | 1.0 | null | null | CNC(=O)[C@H](CSCC=O)NC | [5642, 5644, 5645, 5646, 5647, 5648, 5650, 5651, 5652, 5653, 5654, 5655, 5656, 5657, 5658, 5659, 5661, 5662, 5663, 5664, 5665, 5666, 5667, 5668] | ['24', '0', '0', '0', '0', '0'] | 24 | [0, 0, 0, 0, 0, 0, 2, 5, 7, 4, 2, 3, 1, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.427370028 | CNC(=O)[C@@H](N)CSCC(=O)O |
12df6f14a1f7cdd22aefcb8cc42b80e8a772df6e0344f1a8b1323f3a95359526 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 295 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 296 | null | null | null | 7 | 3.75e-17 | -2.623077346 | 2.2e-16 | -2.65494851 | 0.793538827 | -1.081179932 | 10.40552442 | -0.248378965 | 2.230201952 | 2083.878914 | null | CC[C@H](c1nnc([C@H](Cc2ccccc2)N[*])o1)N1CCC[C@H]1c1nc(C([*])=O)cs1 |$;;;;;;;;;;;;;;;;_R1;;;;;;;;;;;_R2;;;$| | null | 44.61843767 | 41.46081285 | 15.27730943 | 25.22688162 | 21.1802955 | 8.549578487 | 5.088953568 | 5.883900189 | 3.356558291 | 4.129954953 | 2.140247817 | 2.796830547 | N.D | null | null | null | 143.9565499 | 7.536054296 | 0.0 | 11.33678588 | 0.0 | 0 | 0 | 0 | 0 | 15.18134214 | 38.72719836 | 425.1885461 | 1.6 | 2.466666667 | 3.233333333 | 0.454545455 | null | null | null | -2.42 | 30 | 398.342 | 296 | N.D | 2-[(2S)-1-[(1R)-1-[5-[(1S)-1-amino-2-phenylethylidene]-1,3,4-oxadiazol-2-yl]propyl]pyrrolidin-2-yl]-1,3-thiazole-2-carboxylic acid | 243255000000.0 | 5.877070412 | 9.592785703 | 4.353748116 | 218.0796918 | null | 11.91531692 | 0.421831276 | 11.91531692 | 0.233316831 | 0.15512996 | 0.233316831 | -4.539542155 | -0.421831276 | 4.13 | 115.4592 | 425.558 | null | null | null | Backbone | 1 | 7 | null | X | 0 | 1 | 1 | 1 | 2 | 3 | 8 | 1 | 8 | 0 | 11 | 0 | 1 | 1 | 158 | null | null | null | null | 9.72696429 | 13.48415233 | 6.262212162 | 11.78144784 | 0.0 | 0.0 | 9.694446915 | 4.983978521 | 0.0 | 21.53414949 | 37.06398566 | 44.52783768 | 27.28825131 | 30.39050441 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 4 | null | 46.26325266 | 17.59899804 | 0.0 | 25.39106522 | 0.0 | 50.39726913 | 13.47268658 | 63.61465898 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 11.33678588 | 39.81615062 | 6.372924901 | 0.0 | 112.5050549 | 39.98535889 | 1.411842078 | 0.0 | 0 | null | null | Mono103 | 84.15 | null | 231.5677527 | -0.15512996 | 14.72630924 | 3.337021017 | -2.605719704 | -3.885146514 | -19.08976472 | -18.57953677 | -12.482452 | 0.0 | 1.0 | null | null | CC[C@H](c1nnc([C@H](Cc2ccccc2)NC)o1)N1CCC[C@H]1c1nc(C=O)cs1 | [7383, 7384, 7386] | ['3', '0', '0', '0', '0', '0'] | 3 | [0, 0, 0, 0, 0, 0, 0, 1, 2, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0.516065563 | CC[C@H](c1nnc([C@@H](N)Cc2ccccc2)o1)N1CCC[C@H]1c1nc(C(=O)O)cs1 |
a7e013b816054618df5d3cb56f0bca3555c8e9595bd0313c71b0bc66b7ab07dd | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 296 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 297 | null | null | null | 4 | -9.59e-17 | -2.677863206 | -1.22e-17 | -2.681081678 | 9.8e-17 | -1.137303954 | 8.88e-17 | -0.247614392 | 4.087646622 | 792.4184723 | null | CC(C)C[C@H](N[*])c1nc(C([*])=O)co1 |$;;;;;;_R1;;;;;_R2;;;$| | null | 24.30096491 | 22.71092377 | 6.710923772 | 12.97508631 | 11.20401322 | 3.256799627 | 2.032159176 | 2.032159176 | 1.11218481 | 1.11218481 | 0.636447313 | 0.636447313 | N.D | null | null | null | 68.36027826 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 9.401129458 | 21.97322042 | 196.1211778 | 2.142857143 | 3.0 | 3.571428571 | 0.6 | null | null | null | -1.16 | 14 | 180.122 | 297 | N.D | 2-[(1S)-1-amino-3-methylbutyl]-1,3-oxazole-4-carboxylic acid | 690350.4356 | 2.164102947 | 4.905983604 | 2.666466571 | 106.2489441 | null | 11.21891936 | 0.446497734 | 11.21891936 | 0.211311909 | 0.843010676 | 0.211311909 | -4.271539588 | -0.446497734 | 1.7937 | 53.1462 | 196.25 | null | null | null | Backbone | 1 | 4 | null | X | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 1 | 4 | 0 | 8 | 0 | 0 | 0 | 78 | null | null | null | null | 9.72696429 | 16.08650182 | 6.262212162 | 5.890723922 | 0.0 | 0.0 | 4.794537184 | 4.983978521 | 0.0 | 0.0 | 13.70378423 | 19.24270949 | 16.44910267 | 7.388651025 | null | null | PEPTIDE | 53382347 | H | OH | - | null | null | null | null | null | 1 | null | 31.18490854 | 6.262212162 | 0.0 | 10.29379187 | 5.893957685 | 26.0946016 | 6.9758269 | 17.82386655 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 18.22201758 | 0.0 | 5.893957685 | 63.03516905 | 10.65636557 | 1.411842078 | 0.0 | 0 | null | null | Mono104 | 55.13 | null | 125.8857544 | 0.0 | 14.39774825 | -0.843010676 | -1.129893707 | -5.772661328 | -3.99375 | -7.186521243 | -11.69099907 | 0.0 | 1.0 | null | null | CN[C@@H](CC(C)C)c1nc(C=O)co1 | [7379, 7381, 7382, 7384, 7385, 7387] | ['6', '0', '0', '0', '0', '0'] | 6 | [0, 0, 0, 0, 1, 1, 0, 2, 2, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.729364813 | CC(C)C[C@H](N)c1nc(C(=O)O)co1 |
8ffa1b6f187c5275357210ce44ba68f25e80aa41f85c47019ed250a234b12be2 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 297 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 298 | null | null | null | 9 | 5.3e-17 | -2.623074241 | 2.33e-16 | -2.654886181 | 1.062997608 | -1.08117999 | 10.51170287 | -0.248379036 | 2.228662838 | 2105.70672 | null | CC[C@H](c1nnc([C@H](Cc2ccc(O)cc2)N[*])o1)N1CCC[C@H]1c1nc(C([*])=O)cs1 |$;;;;;;;;;;;;;;;;;_R1;;;;;;;;;;;_R2;;;$| | null | 45.32554446 | 41.86906114 | 15.68555772 | 25.76488643 | 21.29266794 | 8.753702632 | 5.293077713 | 6.088024335 | 3.458620363 | 4.232017025 | 2.191278853 | 2.847861583 | N.D | null | null | null | 143.6636431 | 7.536054296 | 0.0 | 11.33678588 | 0.0 | 0 | 0 | 0 | 0 | 20.29015033 | 38.78763946 | 441.1834607 | 1.64516129 | 2.516129032 | 3.258064516 | 0.454545455 | null | null | null | -2.62 | 31 | 414.341 | 298 | N.D | 2-[2-[(2S)-1-[(1R)-1-[5-[(1S)-1-amino-2-(4-hydroxycyclohexa-1,3,5-trien-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]propyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]acetic acid | 403407000000.0 | 6.242392864 | 9.674052288 | 4.681261599 | 222.9605958 | null | 11.92548672 | 0.507966645 | 11.92548672 | 0.29309207 | 0.160833085 | 0.29309207 | -4.553187127 | -0.507966645 | 3.8356 | 117.124 | 441.557 | null | null | null | Backbone | 2 | 8 | null | X | 0 | 1 | 1 | 1 | 2 | 3 | 9 | 2 | 9 | 0 | 12 | 0 | 1 | 1 | 164 | null | null | null | null | 14.83577248 | 19.23366416 | 6.262212162 | 11.78144784 | 1.431199657 | 0.0 | 9.694446915 | 4.983978521 | 0.0 | 21.53414949 | 18.93672953 | 56.6126751 | 27.28825131 | 29.01974585 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 4 | null | 50.00130229 | 17.59899804 | 1.431199657 | 25.39106522 | 0.0 | 50.39726913 | 13.47268658 | 57.57224027 | 0 | 5.749511833 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 5.749511833 | 11.33678588 | 46.35615846 | 6.372924901 | 0.0 | 111.1342963 | 33.94294018 | 1.411842078 | 0.0 | 0 | null | null | Mono105 | 104.38 | null | 231.4075969 | -0.160833085 | 14.72799839 | 7.388731684 | -2.643986947 | -4.994008464 | -18.2209195 | -18.64929836 | -12.52194731 | 0.0 | 1.0 | null | null | CC[C@H](c1nnc([C@H](Cc2ccc(O)cc2)NC)o1)N1CCC[C@H]1c1nc(C=O)cs1 | [7385] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0.482851403 | CC[C@H](c1nnc([C@@H](N)Cc2ccc(O)cc2)o1)N1CCC[C@H]1c1nc(C(=O)O)cs1 |
35d5e41988d331f7fbbc628f19d6c67a0973d2ab012dd515dbd4efcf46dea796 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 299 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 300 | null | null | null | 5 | -7.3e-17 | -2.680641183 | 1.23e-16 | -2.693125175 | 0.172295511 | -1.113922091 | 10.14306986 | -0.249162704 | 2.676705471 | 2062.961087 | null | CC[C@@H](N[C@H](c1nc(C([*])=O)cs1)C(C)C)c1nnc([C@H](Cc2ccccc2)N[*])o1 |$;;;;;;;;;_R2;;;;;;;;;;;;;;;;;;;;_R1;$| | null | 46.61843767 | 43.46081285 | 15.27730943 | 26.01555676 | 21.9039023 | 8.325971689 | 4.878543371 | 5.673489993 | 3.021148094 | 3.794544756 | 1.815262991 | 2.477233211 | N.D | null | null | null | 144.721486 | 7.536054296 | 0.0 | 11.33678588 | 0.0 | 0 | 0 | 0 | 0 | 15.18134214 | 41.509799 | 427.2041962 | 1.366666667 | 2.166666667 | 2.833333333 | 0.454545455 | null | null | null | -2.42 | 30 | 398.342 | 300 | N.D | 2-[(1S)-1-[[(1R)-1-[3-[(2S)-2-amino-3-phenylpropylidene]-1,3,4-oxadiazol-2-yl]propyl]amino]-2-methylpropyl]-5H-1,3-thiazole-5-carboxylic acid | 405146000000.0 | 5.678131947 | 10.56165487 | 5.383427624 | 221.7435491 | null | 11.96469964 | 0.421839983 | 11.96469964 | 0.233316622 | 0.331055886 | 0.233316622 | -4.662458822 | -0.421839983 | 4.2798 | 117.4929 | 427.574 | null | null | null | Backbone | 2 | 7 | null | X | 0 | 0 | 0 | 1 | 2 | 3 | 8 | 2 | 8 | 0 | 15 | 0 | 0 | 0 | 160 | null | null | null | null | 9.72696429 | 14.8959944 | 6.262212162 | 11.78144784 | 0.0 | 0.0 | 10.10435054 | 4.983978521 | 0.0 | 21.53414949 | 50.76776989 | 31.17908588 | 28.65900986 | 30.39050441 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 3 | null | 49.04585329 | 17.59899804 | 0.0 | 25.80096884 | 5.893957685 | 51.35520356 | 6.9758269 | 63.61465898 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 11.33678588 | 28.4193812 | 6.372924901 | 5.893957685 | 114.8337479 | 39.98535889 | 2.823684157 | 0.0 | 0 | null | null | Mono107 | 92.94 | null | 245.0263072 | -0.331055886 | 15.36780005 | 1.636543395 | -2.774927631 | -8.643825822 | -19.85853387 | -10.54497478 | -17.04399934 | 0.0 | 1.0 | null | null | CC[C@@H](N[C@H](c1nc(C=O)cs1)C(C)C)c1nnc([C@H](Cc2ccccc2)NC)o1 | [7387] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0.441214219 | CC[C@@H](N[C@H](c1nc(C(=O)O)cs1)C(C)C)c1nnc([C@@H](N)Cc2ccccc2)o1 |
6dc1a0497a454e2ffdc59a2bd8eb3e8af78d8661c287a0bfccaf28435ac00686 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 300 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 301 | null | null | null | 8 | 4.38e-17 | -2.551770231 | 2.13e-16 | -2.804521631 | 1.504832087 | -0.975735906 | 10.93746646 | -0.244125348 | 2.775299074 | 1056.147019 | null | [*]N[C@@H](Cc1csc(C2=N[C@H](C([*])=O)CS2)c1)C(N)=O |$_R1;;;;;;;;;;;;_R2;;;;;;;$| | null | 26.81747277 | 23.97463395 | 10.60762711 | 15.06894444 | 11.93441965 | 6.225772022 | 2.99556003 | 4.607003233 | 1.800113977 | 3.519216408 | 1.052791784 | 2.456343628 | N.D | null | null | null | 81.17126463 | 9.589074368 | 0.0 | 23.09867083 | 0.0 | 0 | 0 | 0 | 0 | 4.992404733 | 20.68462891 | 297.0605687 | 2.263157895 | 3.157894737 | 3.842105263 | 0.416666667 | null | null | null | -1.18 | 19 | 282.285 | 301 | N.D | (4R)-2-[5-[(2S)-2,3-diamino-3-oxopropyl]-2H-thiopyran-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid | 7141779.426 | 4.407704552 | 6.314318349 | 3.429614016 | 140.4654291 | null | 12.4359223 | 0.368308349 | 12.4359223 | 0.234392915 | 0.15242801 | 0.234392915 | -3.859869562 | -0.368308349 | 0.4248 | 78.9121 | 297.405 | null | null | null | Backbone | 3 | 5 | null | X | 0 | 1 | 1 | 0 | 1 | 1 | 6 | 2 | 7 | 0 | 7 | 0 | 0 | 0 | 102 | null | null | null | null | 15.82406751 | 20.10642225 | 2.823684157 | 5.907179729 | 0.0 | 0.0 | 9.786941917 | 0.0 | 0.0 | 23.09867083 | 0.0 | 30.31073641 | 15.30026678 | 16.37807389 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 2 | null | 30.27370328 | 40.31177971 | 0.0 | 5.309813353 | 10.71212171 | 18.40870984 | 12.68078379 | 21.8391318 | 0 | 0.0 | null | null | null | null | null | null | null | 11.02953033 | 0.0 | 0.0 | 23.09867083 | 41.9296776 | 15.96199927 | 0.0 | 26.88970136 | 16.39093785 | 4.235526235 | 0.0 | 0 | null | null | Mono108 | 84.55 | null | 115.8412092 | 0.428839338 | 27.01660844 | -2.143039741 | -4.675370949 | -2.121233112 | -7.772410151 | -5.384860841 | -3.606408825 | 0.0 | 1.0 | null | null | CN[C@@H](Cc1csc(C2=N[C@H](C=O)CS2)c1)C(N)=O | [7440] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0.745576454 | NC(=O)[C@@H](N)Cc1csc(C2=N[C@H](C(=O)O)CS2)c1 |
128203fb627403d0e6b1a3e984df407326b21379ce5686f4df4e3a7a5ab0cec7 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 301 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 302 | null | null | null | 2 | -2.52e-17 | -2.546910672 | 1.35e-16 | -2.803523791 | 1.510023163 | -0.975581754 | 11.05324126 | -0.244125098 | 2.771052022 | 1056.147019 | null | [*]N[C@@H](Cc1cc(C2=N[C@H](C([*])=O)CS2)cs1)C(N)=O |$_R1;;;;;;;;;;;_R2;;;;;;;;$| | null | 26.81747277 | 23.97463395 | 10.60762711 | 15.06894444 | 11.93441965 | 6.225772022 | 2.99556003 | 4.607003233 | 1.808267536 | 3.306873686 | 1.051739487 | 2.390686737 | N.D | null | null | null | 81.17126463 | 9.589074368 | 0.0 | 23.09867083 | 0.0 | 0 | 0 | 0 | 0 | 4.992404733 | 20.68462891 | 297.0605687 | 2.263157895 | 3.157894737 | 3.842105263 | 0.416666667 | null | null | null | -1.18 | 19 | 282.285 | 302 | N.D | (4R)-2-[6-[(2S)-2-amino-3-amino-3-oxopropyl]-4H-thiopyran-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid | 7173828.156 | 4.407704552 | 6.314318349 | 3.429614016 | 140.4654291 | null | 12.4251277 | 0.368307904 | 12.4251277 | 0.234423586 | 0.115144558 | 0.234423586 | -3.817786229 | -0.368307904 | 0.4248 | 78.9121 | 297.405 | null | null | null | Backbone | 3 | 5 | null | X | 0 | 1 | 1 | 0 | 1 | 1 | 6 | 2 | 7 | 0 | 7 | 0 | 0 | 0 | 102 | null | null | null | null | 15.82406751 | 15.06270527 | 2.823684157 | 5.907179729 | 0.0 | 0.0 | 9.786941917 | 0.0 | 0.0 | 23.09867083 | 0.0 | 13.01824561 | 37.46990477 | 16.54464368 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 2 | null | 30.27370328 | 40.31177971 | 0.0 | 5.309813353 | 10.71212171 | 18.40870984 | 12.68078379 | 21.8391318 | 0 | 0.0 | null | null | null | null | null | null | null | 11.02953033 | 0.0 | 0.0 | 23.09867083 | 41.9296776 | 15.96199927 | 0.0 | 26.88970136 | 16.39093785 | 4.235526235 | 0.0 | 0 | null | null | Mono109 | 84.55 | null | 115.8341428 | 0.232618864 | 26.50710534 | -2.020420694 | -4.202478848 | -2.098704767 | -7.755925835 | -5.323303301 | -3.589700232 | 0.0 | 1.0 | null | null | CN[C@@H](Cc1cc(C2=N[C@H](C=O)CS2)cs1)C(N)=O | [7441] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0.745576454 | NC(=O)[C@@H](N)Cc1cc(C2=N[C@H](C(=O)O)CS2)cs1 |
598915d64932a06296e2def0fb497ed395290c5a4c9a30ccfd5beb118f8850ca | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 302 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 303 | null | null | null | 6 | -6.91e-17 | -2.558185143 | 1.97e-16 | -2.805087329 | 1.483782122 | -0.975752493 | 10.53065957 | -0.244145085 | 3.008113659 | 1187.000168 | null | [*]N[C@@H](Cc1cccc(C2=N[C@H](C([*])=O)CS2)c1)C(N)=O |$_R1;;;;;;;;;;;;;_R2;;;;;;;$| | null | 29.26506652 | 26.56638566 | 10.38288224 | 16.40714839 | 13.27617136 | 5.751027151 | 3.21231174 | 4.007258361 | 1.951050281 | 2.735221923 | 1.155274643 | 1.776988807 | N.D | null | null | null | 94.62871064 | 9.589074368 | 0.0 | 11.76188495 | 0.0 | 0 | 0 | 0 | 0 | 4.992404733 | 23.42614602 | 291.1041478 | 2.15 | 3.05 | 3.75 | 0.357142857 | null | null | null | -1.66 | 20 | 274.24 | 303 | N.D | (4R)-2-[3-[(2S)-2-amino-3-amino-3-oxopropyl]cyclohepta-2,4,6-trien-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid | 24113633.96 | 4.175684444 | 6.673008166 | 3.459167408 | 145.6350069 | null | 12.57859835 | 0.368308352 | 12.57859835 | 0.234392392 | 0.023818211 | 0.234392392 | -4.045474248 | -0.368308352 | 0.3633 | 81.0351 | 291.376 | null | null | null | Backbone | 3 | 5 | null | X | 0 | 1 | 1 | 1 | 0 | 1 | 5 | 2 | 6 | 0 | 7 | 0 | 0 | 0 | 106 | null | null | null | null | 15.82406751 | 15.06270527 | 2.823684157 | 5.907179729 | 0.0 | 0.0 | 9.786941917 | 0.0 | 0.0 | 11.76188495 | 18.12725612 | 24.954622 | 20.86371827 | 19.28616079 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 2 | null | 33.01522039 | 28.97499383 | 0.0 | 5.309813353 | 10.71212171 | 18.40870984 | 12.68078379 | 35.29657781 | 0 | 0.0 | null | null | null | null | null | null | null | 11.02953033 | 0.0 | 0.0 | 11.76188495 | 41.9296776 | 15.96199927 | 0.0 | 30.31752277 | 29.16207956 | 4.235526235 | 0.0 | 0 | null | null | Mono110 | 84.55 | null | 132.9375137 | -0.023818211 | 27.67684155 | -1.659540119 | -6.170880326 | -2.236714026 | -11.97583392 | -5.749827352 | -3.714407928 | 0.0 | 1.0 | null | null | CN[C@@H](Cc1cccc(C2=N[C@H](C=O)CS2)c1)C(N)=O | [7442] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.741365354 | NC(=O)[C@@H](N)Cc1cccc(C2=N[C@H](C(=O)O)CS2)c1 |
7539fa8bb32b92494c97cb3a6a269356418b0812c85b57845a242d78bbf51583 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 304 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 305 | null | null | null | 3 | -6.61e-17 | -2.545694872 | -9.37e-18 | -2.794708279 | 5.17e-17 | -0.974050408 | 10.28465628 | -0.244103095 | 3.68295142 | 680.9610453 | null | [*]N[C@@H](CC1=N[C@H](C([*])=O)CS1)C(N)=O |$_R1;;;;;;;;_R2;;;;;;$| | null | 21.80096491 | 19.56638566 | 7.382882239 | 11.76441398 | 9.526171356 | 4.001027151 | 1.96231174 | 2.757258361 | 1.094117546 | 1.776227115 | 0.571511981 | 1.136807619 | N.D | null | null | null | 59.33213283 | 9.589074368 | 0.0 | 11.76188495 | 0.0 | 0 | 0 | 0 | 0 | 4.992404733 | 17.9431118 | 215.0728477 | 2.571428571 | 3.428571429 | 4.0 | 0.625 | null | null | null | -0.88 | 14 | 202.174 | 305 | N.D | (4R)-2-[(2S)-2,3-diamino-3-oxopropyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid | 209715.5295 | 2.824832684 | 5.11334003 | 2.813259924 | 104.9580307 | null | 12.11575098 | 0.368307177 | 12.11575098 | 0.234473616 | 0.232782029 | 0.234473616 | -3.833345144 | -0.368307177 | -0.8374 | 56.4041 | 215.278 | null | null | null | Backbone | 3 | 5 | null | X | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 2 | 6 | 0 | 6 | 0 | 0 | 0 | 78 | null | null | null | null | 15.82406751 | 15.06270527 | 2.823684157 | 5.907179729 | 0.0 | 0.0 | 9.786941917 | 0.0 | 0.0 | 11.76188495 | 0.0 | 6.9758269 | 21.67319168 | 13.80312657 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 27.53218616 | 28.97499383 | 0.0 | 5.309813353 | 10.71212171 | 18.40870984 | 12.68078379 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 11.02953033 | 0.0 | 0.0 | 11.76188495 | 41.9296776 | 9.589074368 | 0.0 | 20.08051046 | 4.992404733 | 4.235526235 | 0.0 | 0 | null | null | Mono112 | 84.55 | null | 96.76872566 | -0.232782029 | 26.60201468 | -2.001315193 | -3.829912092 | -2.12299367 | -7.001238308 | -5.522691943 | -3.576473765 | 0.0 | 1.0 | null | null | CN[C@@H](CC1=N[C@H](C=O)CS1)C(N)=O | [7444] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.585753631 | NC(=O)[C@@H](N)CC1=N[C@H](C(=O)O)CS1 |
06373f4ba4e93fda0b99c4769d34315a8f8d2534fc5d18c1cb21ad42191cc441 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 305 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 306 | null | null | null | 3 | -0.19779382 | -2.107608002 | -0.102860105 | -2.135733387 | -0.000609437 | -0.933042918 | -6.11e-16 | -0.244446302 | 3.791118417 | 82.18080947 | null | CC([*])=O |$;;_R2;$| | null | 6.077350269 | 5.40824829 | 1.40824829 | 2.943375673 | 2.454124145 | 0.454124145 | 0.102062073 | 0.102062073 | 0.0 | 0.0 | 0.0 | 0.0 | N-Terminal acetic acid | null | null | null | 13.11410428 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 5.483034225 | 44.02621475 | 3.0 | 3.333333333 | 3.333333333 | 0.5 | null | null | null | -0.33 | 3 | 40.021 | 306 | N.D | acetic acid | 17.08616633 | 0.231621082 | 1.67 | 1.67 | 24.88559724 | null | 9.569444444 | 0.30371527 | 9.569444444 | 0.116405283 | 1.506944444 | 0.116405283 | -2.722222222 | -0.30371527 | 0.2052 | 11.738 | 44.053 | null | null | null | Terminal | 0 | 1 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 18 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.851892117 | 4.112275669 | 0.0 | null | null | PEPTIDE | 176 | - | OH | - | null | null | null | null | null | 0 | null | 10.27757141 | 6.262212162 | 0.0 | 0.0 | 0.0 | 6.851892117 | 0.0 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 6.262212162 | 4.794537184 | 0.0 | 12.33492634 | 0.0 | 0.0 | 0.0 | 0 | null | null | ac- | 17.07 | null | 24.57638889 | 0.0 | 9.569444444 | 0.0 | 0.0 | 0.0 | 0.0 | -1.506944444 | -2.722222222 | 0.0 | 1.0 | null | null | CC=O | [5669, 5670, 5671, 5672, 5673, 5674, 5675, 5676, 5677, 5678, 5679, 5680, 5681, 5682, 5683, 5684, 5685, 5686, 5687, 5688, 5689, 5690, 5691, 5692, 5693, 5694, 5695, 5696, 5697, 5698, 5699, 5700, 5701, 5702, 5703, 5704, 5705, 5706, 5707, 5708, 5709, 5710, 5711, 5712, 5713, 5714, 5715, 5716, 5717, 5718, 5719, 5720, 5721, 5... | ['1,519', '0', '0', '0', '0', '0'] | 1,519 | [0, 0, 11, 2, 14, 63, 200, 286, 436, 477, 30, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.355007613 | CC(=O)O |
3086eb40fcd04e16990474f3503ba4144487e5f6a5ea092b0d17832b35bac36a | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 306 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 307 | null | null | null | 1 | -0.197065276 | -2.710219661 | -0.102800818 | -2.564291193 | -0.000608267 | -1.162963749 | -2.48e-15 | -0.247718553 | 6.947593505 | 697.2393392 | null | CCCCCCCCCC([*])=O |$;;;;;;;;;;_R2;$| | null | 26.07735027 | 25.40824829 | 5.40824829 | 12.94337567 | 12.45412415 | 2.454124145 | 1.102062073 | 1.102062073 | 0.488531036 | 0.488531036 | 0.213015518 | 0.213015518 | N-Terminal decanoic acid | null | null | null | 64.09750349 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 27.41517112 | 156.1514153 | 1.272727273 | 1.909090909 | 2.545454545 | 0.9 | null | null | null | -0.33 | 11 | 136.109 | 307 | N.D | decanoic acid | 463566.1588 | 1.133397564 | 9.67 | 9.67 | 98.28466216 | null | 11.15609167 | 0.303402908 | 11.15609167 | 0.119490199 | 2.352026281 | 0.119490199 | -4.555451625 | -0.303402908 | 3.326 | 48.674 | 156.269 | null | null | null | Terminal | 0 | 1 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 9 | 0 | 0 | 0 | 66 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 45.08944153 | 6.372924901 | 32.41733747 | 0.0 | null | null | PEPTIDE | 2969 | - | OH | - | null | null | null | null | null | 0 | null | 32.20970831 | 6.262212162 | 0.0 | 0.0 | 0.0 | 57.83529133 | 0.0 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 6.262212162 | 4.794537184 | 0.0 | 85.25046245 | 0.0 | 0.0 | 0.0 | 0 | null | null | deca- | 17.07 | null | 149.9817578 | 0.0 | 11.15609167 | 0.0 | 0.0 | 0.0 | 0.0 | -37.32774579 | -3.893437047 | 0.0 | 1.0 | null | null | CCCCCCCCCC=O | [965] | ['1', '0', '0', '0', '0', '0'] | 1 | [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.388944446 | CCCCCCCCCC(=O)O |
ca540b897105de70f76cfc96ac6675f2ca76b8b2a2e794dc6ec07047e28228a9 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 307 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 308 | null | null | null | 5 | -0.195089292 | -2.183983243 | -0.102803104 | -2.357165763 | -0.000609375 | -0.95107812 | -4.16e-17 | -0.16623798 | 3.908496638 | 100.2114327 | null | [*]C(=O)CO |$_R2;;;;$| | null | 6.78445705 | 5.816496581 | 1.816496581 | 3.504035845 | 2.566496581 | 0.65824829 | 0.204124145 | 0.204124145 | 0.041666667 | 0.041666667 | 0.0 | 0.0 | N-Terminal glycolic acid | null | null | null | 12.82119741 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.108808191 | 5.543475326 | 60.02112937 | 3.0 | 3.75 | 3.75 | 0.5 | null | null | null | -0.37 | 4 | 56.02 | 308 | N.D | 2-hydroxyacetic acid | 38.33669273 | 0.57120377 | 2.63 | 1.63 | 29.76650125 | null | 9.743194444 | 0.388898832 | 9.743194444 | 0.210660004 | 1.548611111 | 0.210660004 | -2.763888889 | -0.388898832 | -0.8224 | 13.1498 | 60.052 | null | null | null | Terminal | 1 | 2 | null | G | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 2 | 0 | 0 | 0 | 24 | null | null | null | null | 9.903345375 | 7.632970719 | 0.0 | 1.431199657 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 9.300502355 | null | null | PEPTIDE | 757 | - | OH | - | null | null | null | null | null | 0 | null | 14.01562104 | 6.262212162 | 1.431199657 | 0.0 | 0.0 | 0.0 | 6.558985243 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 19.36120525 | 4.794537184 | 0.0 | 4.112275669 | 0.0 | 0.0 | 0.0 | 0 | null | null | glyco- | 37.3 | null | 24.74060185 | 0.0 | 9.743194444 | 3.24537037 | 0.0 | 0.0 | 0.0 | -1.548611111 | -2.763888889 | 0.0 | 1.0 | null | null | O=CCO | [924] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.401210923 | O=C(O)CO |
36c64dc92c37b8372e30b4789b7e0c9315bb4f3d106f8ff4cd79d80c27d6e698 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 308 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 309 | null | null | null | 4 | -0.194100848 | -2.681834513 | -0.102628598 | -2.764812189 | -0.000608559 | -1.135050895 | -1.87e-15 | -0.247611712 | 6.857374544 | 473.5217103 | null | CN[C@H](CC(C)C)C([*])=O |$;;;;;;;;_R2;$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.09807621 | 9.348551336 | 1.901337741 | 1.062472269 | 1.062472269 | 0.451879681 | 0.451879681 | 0.194689841 | 0.194689841 | N-Terminal N-methyl-D-leucine | null | null | null | 50.53641171 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.60246186 | 129.1153641 | 2.222222222 | 3.0 | 3.444444444 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 309 | Me-D-Leu-OH | (2R)-4-methyl-2-(methylamino)pentanoic acid | 25999.67946 | 0.981049145 | 4.503290913 | 4.154246396 | 77.77290213 | null | 11.47788407 | 0.310784868 | 11.47788407 | 0.136395428 | 0.976087963 | 0.136395428 | -4.272337963 | -0.310784868 | 0.8194 | 38.3667 | 129.203 | null | null | null | Terminal | 1 | 2 | null | L | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.70378423 | 19.24270949 | 16.44910267 | 7.388651025 | null | null | PEPTIDE | 6951123 | - | OH | - | null | null | null | null | null | 0 | null | 25.39699905 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 26.0946016 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 5.893957685 | 39.26732892 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | medl- | 29.1 | null | 109.1766175 | 0.0 | 11.47788407 | -0.976087963 | 0.0 | -4.170625 | -4.122222222 | -6.65775463 | -11.56114512 | 0.0 | 1.0 | null | null | CN[C@@H](C=O)CC(C)C | [964] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.569266198 | CN[C@H](CC(C)C)C(=O)O |
a0c74c0714693a734af1027574073d0bb4a610cc00a5397706e7c8bfeb761692 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 309 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 310 | null | null | null | 6 | -0.129252544 | -2.773020476 | -0.135438221 | -2.786774413 | -4.07e-16 | -1.135944211 | -2.59e-15 | -0.243356083 | 3.736789851 | 375.5746686 | null | [*]N1CCCCC1 |$_R1;;;;;;$| | null | 16.57735027 | 16.4472136 | 3.447213595 | 8.366025404 | 8.170820393 | 1.670820393 | 0.934016994 | 0.934016994 | 0.460410197 | 0.460410197 | 0.226905948 | 0.226905948 | C-Terminal piperidine | null | null | null | 43.9882307 | 0.0 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.81986123 | 99.10479942 | 1.428571429 | 2.142857143 | 2.714285714 | 1.0 | null | null | null | -0.04 | 7 | 86.073 | 310 | N.D | piperidine | 5642.463673 | 0.62055558 | 2.31410722 | 1.475062751 | 63.58258062 | null | 7.540625 | 0.306368474 | 7.540625 | 0.043044901 | 0.547291667 | 0.043044901 | -3.59375 | -0.306368474 | 1.1021 | 31.348 | 99.177 | null | null | null | Terminal | 0 | 1 | null | X | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 42 | null | null | null | null | 4.899909731 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.372924901 | 32.71539607 | 17.81986123 | 0.0 | null | null | PEPTIDE | 8082 | H | - | - | null | null | null | null | null | 1 | null | 17.81986123 | 0.0 | 0.0 | 4.899909731 | 0.0 | 19.1187747 | 19.96954627 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 24.869456 | 0.0 | 0.0 | 36.93863593 | 0.0 | 0.0 | 0.0 | 0 | null | null | -pip | 3.24 | null | 96.49208333 | 0.0 | -0.547291667 | 0.0 | 0.0 | 0.0 | 0.0 | -10.77604167 | -10.66875 | 0.0 | 1.0 | null | null | CN1CCCCC1 | [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, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 1... | ['1,355', '0', '0', '0', '0', '0'] | 1,355 | [0, 0, 0, 1, 37, 156, 192, 129, 180, 121, 367, 172, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.439348705 | C1CCNCC1 |
890dbe01d4499d67b6aab719664bb0c30dcacc3650f272f40867d87e9d8103ec | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 310 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 311 | null | null | null | 6 | -0.192304744 | -2.086875575 | -0.102556764 | -2.038007384 | -0.0005508 | -0.414176602 | 10.93569835 | -0.094590875 | 5.350029436 | 308.2308921 | null | [*]C(=O)/C=C/C=C/C=O |$_R2;;;;;;;;$| | null | 11.46410162 | 9.816496581 | 3.816496581 | 6.28546882 | 4.65824829 | 1.65824829 | 0.704124145 | 0.704124145 | 0.289562073 | 0.289562073 | 0.113531036 | 0.113531036 | N.D | null | null | null | 36.73271131 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 8.224551337 | 110.0367794 | 0.875 | 1.25 | 1.5 | 0.0 | null | null | null | -1.18 | 8 | 104.064 | 311 | N.D | (2E,4E)-6-oxohexa-2,4-dienoic acid | 717.1881952 | 1.653466464 | 5.82 | 4.82 | 55.93762274 | null | 10.28442838 | 0.298564039 | 10.28442838 | 0.14233583 | 1.004074074 | 0.14233583 | -1.481500378 | -0.298564039 | 0.4966 | 30.408 | 110.112 | null | null | null | Terminal | 0 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 42 | null | null | null | null | 0.0 | 15.26594144 | 0.0 | 0.0 | 0.0 | 0.0 | 9.589074368 | 0.0 | 0.0 | 0.0 | 12.10414349 | 12.10414349 | 0.0 | 5.483034225 | null | null | PEPTIDE | 6440125 | - | OH | - | null | null | null | null | null | 0 | null | 17.81362571 | 12.52442432 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 24.20828698 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 12.52442432 | 9.589074368 | 0.0 | 8.224551337 | 24.20828698 | 0.0 | 0.0 | 0 | null | null | Mono21- | 34.14 | null | 40.56710695 | 0.0 | 20.56885676 | 0.0 | 0.0 | 0.0 | -4.172962963 | -2.963000756 | 0.0 | 0.0 | 1.0 | null | null | O=C/C=C/C=C/C=O | [958] | ['1', '0', '0', '0', '0', '0'] | 1 | [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.300894196 | O=C/C=C/C=C/C(=O)O |
bfcce15b2a7b7a12308fad54e0e608a7f87505b8ee2409deafdadf84af2ad6e6 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 311 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 312 | null | null | null | 4 | -2.11e-16 | -2.611163681 | -2.88e-16 | -2.684524581 | -1.41e-16 | -1.116042102 | -7.45e-16 | -0.249079387 | 8.275926538 | 966.9367922 | null | CCC(C)/C=C(C)/C=C\C(O)C(C)(O)C([*])=O |$;;;;;;;;;;;;;;;_R2;$| | null | 31.30096491 | 29.72474487 | 7.724744871 | 16.41277223 | 14.42886902 | 3.612372436 | 2.362372436 | 2.362372436 | 1.139519551 | 1.139519551 | 0.441129888 | 0.441129888 | N.D | null | null | null | 81.34705182 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 10.21761638 | 30.27757044 | 226.1568946 | 1.875 | 2.8125 | 3.3125 | 0.615384615 | null | null | null | -0.93 | 16 | 204.14 | 312 | N.D | (4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoic acid | 11989038.46 | 2.293026969 | 6.609123792 | 5.235868633 | 128.5720315 | null | 11.94395903 | 0.38554652 | 11.94395903 | 0.21162484 | 2.071965703 | 0.21162484 | -4.313141495 | -0.38554652 | 1.8458 | 65.0466 | 226.316 | null | null | null | Terminal | 2 | 3 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 3 | 0 | 12 | 0 | 0 | 0 | 92 | null | null | null | null | 15.01215357 | 13.05182739 | 6.262212162 | 2.862399314 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 43.8060289 | 19.59774192 | 20.56137834 | 5.483034225 | null | null | PEPTIDE | 152753653 | - | OH | - | null | null | null | null | null | 0 | null | 42.42732469 | 6.262212162 | 2.862399314 | 0.0 | 5.893957685 | 45.46156221 | 0.0 | 23.72931977 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.0232967 | 4.794537184 | 5.893957685 | 61.19566449 | 23.72931977 | 0.0 | 0.0 | 0 | null | null | Mono22- | 57.53 | null | 167.1937052 | 0.0 | 11.94395903 | 7.550833703 | -6.305547643 | -4.313141495 | -6.522907691 | -10.99617364 | -16.2173941 | 0.0 | 1.0 | null | null | CCC(C)/C=C(C)/C=C\C(O)C(C)(O)C=O | [959] | ['1', '0', '0', '0', '0', '0'] | 1 | [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.536517975 | CCC(C)/C=C(C)/C=C\C(O)C(C)(O)C(=O)O |
520250647403fb6e7a207202db10cd6479f0688e387c111d1380d087c11d5f81 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 312 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 313 | null | null | null | 4 | -3.45e-17 | -2.543547257 | -1.8e-17 | -2.748145288 | 6.02e-16 | -0.975998945 | 10.13471064 | -0.244082623 | 3.061679783 | 1010.906727 | null | [*]N[C@H](Cc1c[nH]c2ccccc12)C([*])=O |$_R1;;;;;;;;;;;;;;_R2;$| | null | 22.85085296 | 21.30267548 | 7.302675481 | 12.93418629 | 10.74297853 | 3.848551336 | 2.509685865 | 2.509685865 | 1.649093277 | 1.649093277 | 1.023501737 | 1.023501737 | D-tryptophan | null | null | null | 77.74761625 | 4.794537184 | 0.0 | 4.97700327 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 19.27278683 | 202.1106131 | 2.0 | 2.866666667 | 3.666666667 | 0.25 | null | null | null | -1.61 | 15 | 188.145 | 313 | H-D-Trp-OH | (2R)-2-amino-3-(1H-indol-3-yl)propanoic acid | 887026.7069 | 2.550306658 | 4.275265955 | 1.920541168 | 108.2790811 | null | 11.86255296 | 0.360888818 | 11.86255296 | 0.165936632 | 0.151603364 | 0.165936632 | -3.751200043 | -0.360888818 | 1.4973 | 60.9144 | 202.257 | null | null | null | Backbone | 2 | 3 | null | W | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 2 | 3 | 0 | 5 | 0 | 0 | 0 | 78 | null | null | null | null | 15.08135381 | 9.044812797 | 1.411842078 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 18.12725612 | 24.954622 | 23.92961292 | 14.24244381 | null | null | PEPTIDE | 9060 | H | OH | - | null | null | null | null | null | 2 | null | 24.06732401 | 17.16513709 | 0.0 | 10.28681662 | 0.0 | 12.39081737 | 6.9758269 | 35.90602153 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 24.2329348 | 11.16746209 | 0.0 | 22.01255417 | 30.34257004 | 2.823684157 | 10.90292493 | 0 | null | null | dW | 44.89 | null | 108.3036028 | 0.0 | 12.01415633 | -1.438943689 | -1.711417706 | 0.0 | -7.058739384 | -6.837471708 | -3.521186644 | 0.0 | 1.2 | null | null | CN[C@@H](C=O)Cc1c[nH]c2ccccc12 | [7481, 7483, 7484, 7485, 7486, 7487] | ['6', '0', '0', '0', '0', '0'] | 6 | [0, 0, 0, 0, 0, 0, 0, 0, 6, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.73783099 | N[C@H](Cc1c[nH]c2ccccc12)C(=O)O |
f7ff4b19b69e8dac88d507a5b8cb58eee1c07bbba00b251b47058bfba19b32ec | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 313 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 314 | null | null | null | 2 | -0.06166153 | -2.54269009 | -5.86e-17 | -2.720625554 | -6.76e-16 | -1.02541045 | -8.31e-16 | -0.246786242 | 5.434006342 | 255.818409 | null | C[C@H](N[*])C([*])=S |$;;;_R1;;_R2;$| | null | 12.65470054 | 11.85546189 | 3.671958467 | 6.348076211 | 5.598551336 | 1.559586031 | 0.562472269 | 0.766596414 | 0.208477982 | 0.401827147 | 0.022821773 | 0.06846532 | N.D | null | null | null | 30.49895937 | 0.0 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 12.21787344 | 12.37791053 | 103.0455703 | 2.666666667 | 3.5 | 3.666666667 | 0.75 | null | null | null | 0.05 | 6 | 94.118 | 314 | N.D | N.D | 643.154604 | 0.781601677 | 3.248019802 | 2.29691358 | 56.44551094 | null | 7.375578704 | 0.313025747 | 7.375578704 | 0.122481186 | 0.44212963 | 0.122481186 | -3.178587963 | -0.313025747 | 0.594 | 32.1767 | 103.19 | null | null | null | Backbone | 1 | 1 | null | A | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 4 | 0 | 0 | 0 | 36 | null | null | null | null | 5.309813353 | 1.411842078 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 12.21787344 | 19.17125355 | 14.24244381 | 2.741517112 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 0 | null | 12.37791053 | 17.56140798 | 0.0 | 5.309813353 | 0.0 | 12.86978459 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 12.21787344 | 18.3372539 | 0.0 | 0.0 | 17.81796057 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Ala(O->S) | 12.03 | null | 62.76171296 | 4.231134259 | 0.0 | -1.573032407 | 0.0 | 0.0 | -3.034143519 | 0.0 | -6.302337963 | 0.0 | 1.2 | null | null | CN[C@@H](C)C=S | [7466, 7467] | ['2', '0', '0', '0', '0', '0'] | 2 | [0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.513394458 | C[C@H](N)C(O)=S |
2a2ba3fda1e0cf3484a614a69e52ebb74893934c9a629973126e03236ead10b7 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 314 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 315 | null | null | null | 9 | -0.06166153 | -2.54269009 | -5.86e-17 | -2.720625554 | -6.76e-16 | -1.02541045 | -8.31e-16 | -0.246786242 | 5.434006342 | 255.818409 | null | C[C@@H](N[*])C([*])=S |$;;;_R1;;_R2;$| | null | 12.65470054 | 11.85546189 | 3.671958467 | 6.348076211 | 5.598551336 | 1.559586031 | 0.562472269 | 0.766596414 | 0.208477982 | 0.401827147 | 0.022821773 | 0.06846532 | N.D | null | null | null | 30.49895937 | 0.0 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 12.21787344 | 12.37791053 | 103.0455703 | 2.666666667 | 3.5 | 3.666666667 | 0.75 | null | null | null | 0.05 | 6 | 94.118 | 315 | N.D | N.D | 643.154604 | 0.781601677 | 3.248019802 | 2.29691358 | 56.44551094 | null | 7.375578704 | 0.313025747 | 7.375578704 | 0.122481186 | 0.44212963 | 0.122481186 | -3.178587963 | -0.313025747 | 0.594 | 32.1767 | 103.19 | null | null | null | Backbone | 1 | 1 | null | A | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 4 | 0 | 0 | 0 | 36 | null | null | null | null | 5.309813353 | 1.411842078 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 12.21787344 | 19.17125355 | 14.24244381 | 2.741517112 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 0 | null | 12.37791053 | 17.56140798 | 0.0 | 5.309813353 | 0.0 | 12.86978459 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 12.21787344 | 18.3372539 | 0.0 | 0.0 | 17.81796057 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dAla(O->S) | 12.03 | null | 62.76171296 | 4.231134259 | 0.0 | -1.573032407 | 0.0 | 0.0 | -3.034143519 | 0.0 | -6.302337963 | 0.0 | 1.2 | null | null | CN[C@H](C)C=S | [7478] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.513394458 | C[C@@H](N)C(O)=S |
24df9994eb82181e789c4f8fae55f29475dc513e338e8da66e61f9c359d69db3 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 315 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 316 | null | null | null | 4 | -0.015706764 | -2.565375628 | -2.45e-16 | -2.746113289 | -4.06e-16 | -0.97547166 | -1.25e-15 | -0.244071892 | 3.8917726 | 684.7368735 | null | [*]N[C@@H](Cc1ccccc1)C([*])=S |$_R1;;;;;;;;;;;_R2;$| | null | 20.11880215 | 18.85546189 | 6.671958467 | 11.02350269 | 9.348551336 | 3.309586031 | 1.687472269 | 1.891596414 | 0.951879681 | 1.145228847 | 0.507189841 | 0.603864423 | N.D | null | null | null | 65.79553719 | 0.0 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 12.21787344 | 17.86094475 | 179.0768704 | 2.0 | 2.75 | 3.333333333 | 0.3 | null | null | null | -0.73 | 12 | 166.184 | 316 | N.D | N.D | 94063.0856 | 2.018018999 | 5.011734618 | 2.719021735 | 97.12248714 | null | 8.1037911 | 0.312522778 | 8.1037911 | 0.122501426 | 0.517799036 | 0.122501426 | -3.379513889 | -0.312522778 | 1.8168 | 56.6487 | 179.288 | null | null | null | Backbone | 1 | 1 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 2 | 0 | 5 | 0 | 0 | 0 | 64 | null | null | null | null | 5.309813353 | 1.411842078 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 42.42996698 | 24.25573783 | 12.87168525 | 9.595309893 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 17.86094475 | 17.56140798 | 0.0 | 5.309813353 | 0.0 | 12.39081737 | 6.9758269 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 12.21787344 | 18.3372539 | 6.372924901 | 0.0 | 22.01255417 | 30.21209354 | 1.411842078 | 0.0 | 0 | null | null | Phe(O->S) | 12.03 | null | 99.18095393 | 4.475912016 | 0.0 | -1.813691421 | -1.051296296 | 0.0 | -7.975403951 | -3.379513889 | -3.353627055 | 0.0 | 1.2 | null | null | CN[C@H](C=S)Cc1ccccc1 | [7468, 7485, 7487] | ['3', '0', '0', '0', '0', '0'] | 3 | [0, 0, 0, 0, 0, 0, 0, 1, 2, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.707532134 | N[C@@H](Cc1ccccc1)C(O)=S |
6ee2147164f7d2685caf206dbadbb902c098969cff491003e10ad5de943ab9b5 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 316 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 317 | null | null | null | 1 | -0.061645922 | -2.698068882 | -2.33e-16 | -2.784663087 | -8.5e-16 | -1.1280232 | -1.99e-15 | -0.249034739 | 7.029547584 | 489.5217103 | null | CC[C@H](C)[C@H](N[*])C([*])=S |$;;;;;;_R1;;_R2;$| | null | 20.15470054 | 19.35546189 | 5.171958467 | 10.09807621 | 9.348551336 | 2.309586031 | 1.062472269 | 1.266596414 | 0.570281381 | 0.763630546 | 0.188955359 | 0.336660978 | N.D | null | null | null | 49.61773408 | 0.0 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 12.21787344 | 20.60246186 | 145.0925205 | 2.333333333 | 3.222222222 | 3.666666667 | 0.857142857 | null | null | null | 0.05 | 9 | 130.151 | 317 | N.D | N.D | 26252.47181 | 1.103820564 | 4.885139343 | 2.917255761 | 83.97016028 | null | 8.021041667 | 0.31257661 | 8.021041667 | 0.122500168 | 0.79337963 | 0.122500168 | -4.090046296 | -0.31257661 | 1.6202 | 45.9577 | 145.271 | null | null | null | Backbone | 1 | 1 | null | I | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 5.309813353 | 1.411842078 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 32.29458258 | 18.21331912 | 22.46699514 | 2.741517112 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 0 | null | 20.60246186 | 17.56140798 | 0.0 | 5.309813353 | 5.893957685 | 26.0946016 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 12.21787344 | 18.3372539 | 0.0 | 5.893957685 | 39.26732892 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Ile(O->S) | 12.03 | null | 111.0796589 | 4.331446051 | 0.0 | -2.383310185 | 0.0 | -4.090046296 | -3.822685185 | -4.01125 | -11.27047997 | 0.0 | 1.2 | null | null | CC[C@H](C)[C@@H](C=S)NC | [7465, 7470] | ['2', '0', '0', '0', '0', '0'] | 2 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.603281339 | CC[C@H](C)[C@H](N)C(O)=S |
cc74719aaf12a0561e487d848a5c292edbb5d11d976d3ad40b7390bad812fd8e | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 317 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 318 | null | null | null | 6 | -0.061653707 | -2.686982927 | -1.42e-16 | -2.768154059 | -1.85e-16 | -1.09214958 | -5.53e-16 | -0.246286715 | 6.822361669 | 622.3310991 | null | [*]N[C@@H](CCCCN[*])C([*])=S |$_R1;;;;;;;;_R3;;_R2;$| | null | 24.23205081 | 23.30267548 | 6.119172062 | 12.25277675 | 11.24297853 | 2.756799627 | 1.161079067 | 1.365203212 | 0.56368308 | 0.757032245 | 0.22264069 | 0.319315273 | N.D | null | null | null | 61.5483419 | 0.0 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 12.21787344 | 24.75582106 | 174.1190696 | 1.909090909 | 2.818181818 | 3.454545455 | 0.875 | null | null | null | 0.01 | 11 | 156.169 | 318 | N.D | N.D | 230504.4745 | 1.406142246 | 8.1099001 | 6.4096004 | 100.1579327 | null | 7.98393861 | 0.319752114 | 7.98393861 | 0.122490739 | 0.832304304 | 0.122490739 | -4.28625 | -0.319752114 | 0.9638 | 54.2804 | 174.313 | null | null | null | Backbone | 2 | 2 | null | K | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 3 | 0 | 9 | 0 | 0 | 0 | 66 | null | null | null | null | 10.61962671 | 2.823684157 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 18.59079834 | 38.53789782 | 25.20851225 | 2.741517112 | null | null | PEPTIDE | N.D | H | OH | H | null | null | null | null | null | 0 | null | 24.75582106 | 17.56140798 | 0.0 | 10.61962671 | 0.0 | 25.13666717 | 20.44851348 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 12.21787344 | 31.80994049 | 0.0 | 0.0 | 41.0509116 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | Lys(O->S) | 24.06 | null | 135.0079757 | 4.32683726 | 0.0 | -3.380227505 | 0.0 | 0.0 | -3.867705381 | -12.72302627 | -11.28052051 | 0.0 | 1.2 | null | null | CNCCCC[C@@H](C=S)NC | [7483] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.444003812 | NCCCC[C@H](N)C(O)=S |
f0cf129a8cffba3c20a74d5ddbdb4e9d92857ebd991d8b489439cc63fb0505fd | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 318 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 319 | null | null | null | 2 | -0.061653559 | -2.689370358 | -1.98e-16 | -2.76211483 | -9.34e-16 | -1.134915194 | -1.74e-15 | -0.247611701 | 6.857374544 | 473.5217103 | null | CC(C)C[C@H](N[*])C([*])=S |$;;;;;;_R1;;_R2;$| | null | 20.15470054 | 19.35546189 | 5.171958467 | 10.09807621 | 9.348551336 | 2.309586031 | 1.062472269 | 1.266596414 | 0.451879681 | 0.645228847 | 0.194689841 | 0.291364423 | N.D | null | null | null | 49.61773408 | 0.0 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 12.21787344 | 20.60246186 | 145.0925205 | 2.222222222 | 3.0 | 3.444444444 | 0.857142857 | null | null | null | 0.05 | 9 | 130.151 | 319 | N.D | N.D | 25999.67946 | 1.103820564 | 4.885139343 | 4.54689441 | 83.97016028 | null | 7.909953704 | 0.312787171 | 7.909953704 | 0.122490895 | 0.76775463 | 0.122490895 | -4.06400463 | -0.312787171 | 1.6202 | 45.9577 | 145.271 | null | null | null | Backbone | 1 | 1 | null | L | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 5.309813353 | 1.411842078 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 25.92165768 | 24.58624402 | 22.46699514 | 2.741517112 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 0 | null | 20.60246186 | 17.56140798 | 0.0 | 5.309813353 | 5.893957685 | 26.0946016 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 12.21787344 | 18.3372539 | 0.0 | 5.893957685 | 39.26732892 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Leu(O->S) | 12.03 | null | 110.9338549 | 4.315091175 | 0.0 | -2.319837963 | 0.0 | -4.037291667 | -3.751851852 | -4.06400463 | -11.24262661 | 0.0 | 1.2 | null | null | CN[C@H](C=S)CC(C)C | [7454, 7455, 7458, 7474, 7477, 7480] | ['6', '0', '0', '0', '0', '0'] | 6 | [0, 0, 0, 0, 0, 0, 0, 0, 2, 4, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.603281339 | CC(C)C[C@H](N)C(O)=S |
93d762b2f6901610643e6d4f6311cb20a99fc24f007758f48f2e92f73dc88da1 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 319 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 320 | null | null | null | 3 | -0.061653559 | -2.689370358 | -1.98e-16 | -2.76211483 | -9.34e-16 | -1.134915194 | -1.74e-15 | -0.247611701 | 6.857374544 | 473.5217103 | null | CC(C)C[C@@H](N[*])C([*])=S |$;;;;;;_R1;;_R2;$| | null | 20.15470054 | 19.35546189 | 5.171958467 | 10.09807621 | 9.348551336 | 2.309586031 | 1.062472269 | 1.266596414 | 0.451879681 | 0.645228847 | 0.194689841 | 0.291364423 | N.D | null | null | null | 49.61773408 | 0.0 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 12.21787344 | 20.60246186 | 145.0925205 | 2.222222222 | 3.0 | 3.444444444 | 0.857142857 | null | null | null | 0.05 | 9 | 130.151 | 320 | N.D | N.D | 25999.67946 | 1.103820564 | 4.885139343 | 4.54689441 | 83.97016028 | null | 7.909953704 | 0.312787171 | 7.909953704 | 0.122490895 | 0.76775463 | 0.122490895 | -4.06400463 | -0.312787171 | 1.6202 | 45.9577 | 145.271 | null | null | null | Backbone | 1 | 1 | null | L | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 5.309813353 | 1.411842078 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 25.92165768 | 24.58624402 | 22.46699514 | 2.741517112 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 0 | null | 20.60246186 | 17.56140798 | 0.0 | 5.309813353 | 5.893957685 | 26.0946016 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 12.21787344 | 18.3372539 | 0.0 | 5.893957685 | 39.26732892 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dLeu(O->S) | 12.03 | null | 110.9338549 | 4.315091175 | 0.0 | -2.319837963 | 0.0 | -4.037291667 | -3.751851852 | -4.06400463 | -11.24262661 | 0.0 | 1.2 | null | null | CN[C@@H](C=S)CC(C)C | [7453, 7473, 7476] | ['3', '0', '0', '0', '0', '0'] | 3 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.603281339 | CC(C)C[C@@H](N)C(O)=S |
70f36add5892543b08bf2c479672b11a9c5cd7375b6567bab5419096931eede6 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 320 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 321 | null | null | null | 7 | -0.061622027 | -2.537757512 | -1.98e-16 | -2.649859971 | -5.76e-17 | -1.007838361 | -7.19e-16 | -0.243328222 | 3.736289311 | 413.898698 | null | [*]N1CCC[C@H]1C([*])=S |$_R1;;;;;;;_R2;$| | null | 15.65470054 | 14.85546189 | 4.671958467 | 8.059401077 | 7.374944538 | 2.283192829 | 1.147882466 | 1.352006611 | 0.668888178 | 0.862237344 | 0.326015862 | 0.468333992 | N.D | null | null | null | 37.57996339 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0 | 0 | 0 | 0 | 12.21787344 | 15.07834412 | 129.0612204 | 2.375 | 3.25 | 3.75 | 0.833333333 | null | null | null | 0.05 | 8 | 118.14 | 321 | N.D | N.D | 4486.194666 | 1.102514105 | 2.554863741 | 1.062585871 | 71.13141987 | null | 7.844328704 | 0.299133017 | 7.844328704 | 0.07175714 | 0.275462963 | 0.07175714 | -3.332083333 | -0.299133017 | 1.0803 | 39.307 | 129.228 | null | null | null | Backbone | 0 | 1 | null | P | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 2 | 0 | 1 | 1 | 46 | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 12.21787344 | 31.56207092 | 18.35471947 | 2.741517112 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 15.07834412 | 17.56140798 | 0.0 | 4.899909731 | 0.0 | 18.76374227 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 12.21787344 | 29.73402332 | 0.0 | 0.0 | 27.82419392 | 0.0 | 0.0 | 0.0 | 0 | null | null | Pro(O->S) | 3.24 | null | 82.10111111 | 4.382986111 | -0.275462963 | -1.195486111 | 0.0 | 0.0 | -3.138310185 | -6.64087963 | -6.650625 | 0.0 | 1.2 | null | null | CN1CCC[C@H]1C=S | [7469, 7471, 7479, 7486] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.487346198 | OC(=S)[C@@H]1CCCN1 |
68de4ccc528f33ae1a7f3a445744090405cc3f5bd461d895f2f76287a912a132 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 321 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 322 | null | null | null | 4 | -0.061622027 | -2.537757512 | -1.98e-16 | -2.649859971 | -5.76e-17 | -1.007838361 | -7.19e-16 | -0.243328222 | 3.736289311 | 413.898698 | null | [*]N1CCC[C@@H]1C([*])=S |$_R1;;;;;;;_R2;$| | null | 15.65470054 | 14.85546189 | 4.671958467 | 8.059401077 | 7.374944538 | 2.283192829 | 1.147882466 | 1.352006611 | 0.668888178 | 0.862237344 | 0.326015862 | 0.468333992 | N.D | null | null | null | 37.57996339 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0 | 0 | 0 | 0 | 12.21787344 | 15.07834412 | 129.0612204 | 2.375 | 3.25 | 3.75 | 0.833333333 | null | null | null | 0.05 | 8 | 118.14 | 322 | N.D | N.D | 4486.194666 | 1.102514105 | 2.554863741 | 1.062585871 | 71.13141987 | null | 7.844328704 | 0.299133017 | 7.844328704 | 0.07175714 | 0.275462963 | 0.07175714 | -3.332083333 | -0.299133017 | 1.0803 | 39.307 | 129.228 | null | null | null | Backbone | 0 | 1 | null | P | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 2 | 0 | 1 | 1 | 46 | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 12.21787344 | 31.56207092 | 18.35471947 | 2.741517112 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 15.07834412 | 17.56140798 | 0.0 | 4.899909731 | 0.0 | 18.76374227 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 12.21787344 | 29.73402332 | 0.0 | 0.0 | 27.82419392 | 0.0 | 0.0 | 0.0 | 0 | null | null | dPro(O->S) | 3.24 | null | 82.10111111 | 4.382986111 | -0.275462963 | -1.195486111 | 0.0 | 0.0 | -3.138310185 | -6.64087963 | -6.650625 | 0.0 | 1.2 | null | null | CN1CCC[C@@H]1C=S | [7456, 7475] | ['2', '0', '0', '0', '0', '0'] | 2 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.487346198 | OC(=S)[C@H]1CCCN1 |
aeb5aab02ef51df7c963b71471bea8493ea884ed6e580ef6ff09c9db02a338f3 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 322 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 323 | null | null | null | 4 | -0.061580134 | -2.62066018 | -1.81e-16 | -2.799178403 | -2.12e-16 | -1.05426695 | -2.59e-16 | -0.24660419 | 6.42995633 | 427.7169268 | null | C[C@@H](O[*])[C@H](N[*])C([*])=S |$;;;_R3;;;_R1;;_R2;$| | null | 18.36180732 | 17.26371018 | 5.080206757 | 9.305182993 | 8.256799627 | 2.217834322 | 0.993658487 | 1.197782632 | 0.525616336 | 0.718965502 | 0.168280539 | 0.306621788 | N.D | null | null | null | 43.61692986 | 0.0 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 16.9547364 | 17.86094475 | 147.071785 | 2.222222222 | 3.111111111 | 3.555555556 | 0.833333333 | null | null | null | 0.01 | 9 | 134.139 | 323 | N.D | N.D | 11277.08273 | 1.309597141 | 4.848629171 | 2.887442238 | 79.90882239 | null | 7.853703704 | 0.379757804 | 7.853703704 | 0.122580465 | 0.69400463 | 0.122580465 | -3.819212963 | -0.379757804 | 0.609 | 42.9737 | 147.243 | null | null | null | Backbone | 1 | 2 | null | T | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 10.04667631 | 1.411842078 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 12.21787344 | 19.17125355 | 15.2625038 | 20.32246183 | null | null | PEPTIDE | N.D | H | OH | H | null | null | null | null | null | 0 | null | 22.59780771 | 17.56140798 | 0.0 | 5.309813353 | 0.0 | 18.94980261 | 14.01377936 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 12.21787344 | 31.45522439 | 4.736862954 | 0.0 | 23.30099479 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Thr(O->S) | 21.26 | null | 98.01141818 | 4.315520125 | 0.0 | -2.157893519 | 0.0 | 0.0 | -3.603935185 | -3.819212963 | -7.151466837 | -3.511096466 | 1.2 | null | null | CN[C@H](C=S)[C@@H](C)OC | [7484] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.588637129 | C[C@@H](O)[C@H](N)C(O)=S |
157c6add5112f5e069f774aee3536c56b3508a49109b0f45156d6077fbf1228b | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 324 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 325 | null | null | null | 3 | 2.47e-17 | -2.565016225 | 1.45e-16 | -2.746067554 | 3.96e-16 | -0.975469712 | 7.97e-17 | -0.244072422 | 3.909018697 | 705.6105353 | null | [*]N[C@@H](Cc1ccc(O)cc1)C([*])=S |$_R1;;;;;;;;;;;;_R2;$| | null | 20.82590893 | 19.26371018 | 7.080206757 | 11.56150749 | 9.460923772 | 3.513710176 | 1.891596414 | 2.09572056 | 1.053941754 | 1.247290919 | 0.558220877 | 0.65489546 | N.D | null | null | null | 65.50263031 | 0.0 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 17.32668163 | 17.92138585 | 195.071785 | 2.076923077 | 2.846153846 | 3.384615385 | 0.3 | null | null | null | -0.93 | 13 | 182.183 | 325 | N.D | N.D | 157197.8282 | 2.353389676 | 4.942879889 | 3.125324761 | 102.0033912 | null | 8.130241875 | 0.507966645 | 8.130241875 | 0.29309207 | 0.531398573 | 0.29309207 | -3.414377834 | -0.507966645 | 1.5224 | 58.3135 | 195.287 | null | null | null | Backbone | 2 | 2 | null | Y | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 3 | 0 | 6 | 0 | 0 | 0 | 70 | null | null | null | null | 10.41862154 | 7.161353912 | 0.0 | 0.0 | 1.431199657 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 24.30271086 | 36.34057524 | 12.87168525 | 8.224551337 | null | null | PEPTIDE | N.D | H | OH | - | null | null | null | null | null | 1 | null | 21.59899439 | 17.56140798 | 1.431199657 | 5.309813353 | 0.0 | 12.39081737 | 6.9758269 | 29.73312632 | 0 | 5.749511833 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 5.749511833 | 12.21787344 | 24.87726175 | 6.372924901 | 0.0 | 20.64179561 | 24.16967483 | 1.411842078 | 0.0 | 0 | null | null | Tyr(O->S) | 32.26 | null | 98.97410936 | 4.481097201 | 0.0 | 2.160257858 | -1.083888889 | -0.803581861 | -7.357673965 | -3.414377834 | -3.372608536 | 0.0 | 1.2 | null | null | CN[C@H](C=S)Cc1ccc(O)cc1 | [7457] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.714479652 | N[C@@H](Cc1ccc(O)cc1)C(O)=S |
600c93a1b8071510e739dc632f09389f7cfb4cbf3dfc2f9cb92c1ce119391536 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 325 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 326 | null | null | null | 5 | -8.27e-17 | -2.418171981 | -0.04656574 | -2.652130259 | -1.42e-16 | -0.957432091 | -1.96e-16 | -0.244054965 | 3.30232798 | 319.2812714 | null | [*]NC1(C([*])=O)CC1 |$_R1;;;;_R2;;;$| | null | 13.15470054 | 12.35546189 | 3.355461886 | 6.848076211 | 6.098551336 | 1.651337741 | 1.174275668 | 1.174275668 | 0.677214116 | 0.677214116 | 0.188955359 | 0.188955359 | N.D | null | null | null | 36.83262747 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 12.37791053 | 99.06841391 | 2.428571429 | 3.142857143 | 3.285714286 | 0.8 | null | null | null | -0.37 | 7 | 90.061 | 326 | H-Ac3c-OH | 1-aminocyclopropane-1-carboxylic acid | 1640.880114 | 0.860225598 | 1.301420977 | 0.656530816 | 55.60736375 | null | 11.02236111 | 0.308255466 | 11.02236111 | 0.139519622 | 0.421296296 | 0.139519622 | -3.172708333 | -0.308255466 | -0.0627 | 27.0887 | 99.133 | null | null | null | Backbone | 1 | 2 | null | X | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 3 | 1 | 0 | 1 | 40 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 19.7216767 | 9.595309893 | 5.538925252 | null | null | PEPTIDE | 535 | H | OH | - | null | null | null | null | null | 1 | null | 17.17244771 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 18.28477506 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 18.77696431 | 4.794537184 | 0.0 | 23.71191825 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Ac3c | 29.1 | null | 63.61006944 | 0.0 | 11.02236111 | -0.421296296 | -2.883680556 | 0.0 | 0.0 | -7.488078704 | -3.172708333 | 0.0 | 1.2 | null | null | CNC1(C=O)CC1 | [8059, 8060, 8061, 8062, 8063] | ['5', '0', '0', '0', '0', '0'] | 5 | [0, 0, 0, 0, 0, 0, 3, 1, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.491150382 | NC1(C(=O)O)CC1 |
209720c7d7a7982f5a8318df71dcd261aee9c6f0977c3dbb964e2d5a75e2eb5f | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 326 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 327 | null | null | null | 4 | -5.86e-17 | -2.585290372 | -1.2e-17 | -2.751075909 | 9.87e-17 | -1.002668162 | 10.29018265 | -0.244059926 | 3.538994399 | 597.9726983 | null | [*]N[C@@H](CCc1nn[nH]n1)C([*])=O |$_R1;;;;;;;;;;;_R2;$| | null | 18.43072142 | 16.64431627 | 5.644316268 | 10.09709478 | 8.092978527 | 2.698551336 | 1.514964505 | 1.514964505 | 0.820068518 | 0.820068518 | 0.38611205 | 0.38611205 | N.D | null | null | null | 43.13599918 | 4.794537184 | 0.0 | 5.206409845 | 0.0 | 0 | 0 | 0 | 0 | 15.41074871 | 15.16051116 | 169.09636 | 2.333333333 | 3.25 | 3.833333333 | 0.666666667 | null | null | null | -1.3 | 12 | 158.1 | 327 | H-Abu(tetrazol-5-yl)-OH | (2S)-2-amino-4-(2H-tetrazol-5-yl)butanoic acid | 47130.95768 | 2.138000382 | 4.552005704 | 2.38707483 | 85.31175181 | null | 11.44582703 | 0.310781888 | 11.44582703 | 0.216168292 | 0.041278463 | 0.216168292 | -3.768613946 | -0.310781888 | -1.0808 | 41.4104 | 169.188 | null | null | null | Backbone | 2 | 6 | null | X | 0 | 0 | 0 | 0 | 1 | 1 | 5 | 2 | 6 | 0 | 6 | 0 | 0 | 0 | 66 | null | null | null | null | 10.10435054 | 9.044812797 | 5.824404498 | 1.411842078 | 0.0 | 0.0 | 0.0 | 0.0 | 5.206409845 | 10.19736362 | 5.213385096 | 13.3487518 | 15.96823479 | 7.388651025 | null | null | PEPTIDE | 44362569 | H | OH | - | null | null | null | null | null | 1 | null | 19.95504835 | 6.262212162 | 0.0 | 25.92697191 | 0.0 | 18.76374227 | 6.9758269 | 5.824404498 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 39.87309009 | 11.16746209 | 0.0 | 24.5341564 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | Abu(5-Tet) | 83.56 | null | 81.07525479 | 0.0 | 11.44582703 | 8.427669359 | 0.0 | -1.046928855 | -3.768613946 | -9.316096939 | -3.483778108 | 0.0 | 1.2 | null | null | CN[C@H](C=O)CCc1nn[nH]n1 | [8024, 8025, 8026, 8027, 8028, 8029, 8030] | ['7', '0', '0', '0', '0', '0'] | 7 | [0, 0, 0, 0, 0, 2, 5, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0.54760109 | N[C@@H](CCc1nn[nH]n1)C(=O)O |
dc5c352af5a87ecbd7168438c9697997bc2434cebd0a93340775acc0de876180 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 327 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 328 | null | null | null | 7 | -0.19408673 | -2.548597684 | -0.10262864 | -2.729739154 | -0.000608617 | -0.977093271 | -1.01e-16 | -0.24406852 | 6.093556474 | 396.479816 | null | C=CC[C@H](N[*])C([*])=O |$;;;;;_R1;;_R2;$| | null | 15.80940108 | 14.85546189 | 3.855461886 | 8.202135487 | 7.098551336 | 1.651337741 | 0.812472269 | 0.812472269 | 0.389379681 | 0.389379681 | 0.135488991 | 0.135488991 | L-allylglycine | null | null | null | 43.52178049 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 15.11942764 | 113.084064 | 2.75 | 3.625 | 4.125 | 0.5 | null | null | null | -0.63 | 8 | 102.072 | 328 | H-Gly(allyl)-OH | (2S)-2-aminopent-4-enoic acid | 4436.555521 | 0.991166729 | 4.526985871 | 2.527308715 | 65.09847499 | null | 11.1266558 | 0.310537026 | 11.1266558 | 0.13670301 | 0.715462963 | 0.13670301 | -3.594560185 | -0.310537026 | 0.3494 | 33.7257 | 113.16 | null | null | null | Backbone | 1 | 2 | null | G | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 5 | 0 | 0 | 0 | 46 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.531038962 | 6.052071746 | 13.3487518 | 6.853792781 | 11.50092669 | null | null | PEPTIDE | 167529 | H | OH | - | null | null | null | null | null | 0 | null | 19.91396482 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 12.39081737 | 6.9758269 | 12.58311071 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 0.0 | 20.08051046 | 12.58311071 | 1.411842078 | 0.0 | 0 | null | null | Gly(allyl) | 29.1 | null | 77.74081113 | 0.0 | 11.1266558 | -0.715462963 | 0.0 | 0.0 | -5.062523148 | -5.559722222 | -4.779758598 | 0.0 | 1.2 | null | null | C=CC[C@@H](C=O)NC | [7791] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.420753132 | C=CC[C@H](N)C(=O)O |
d966d85c78f1867165fcb41be7bd6d42967d4cdf0429ac1f11a25dcbb32f5f52 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 328 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 329 | null | null | null | 2 | -0.129237622 | -2.525440877 | -0.135421537 | -2.618303683 | -3.28e-16 | -1.015728557 | -4.74e-16 | -0.243317821 | 3.539724324 | 301.2437169 | null | [*]N1CCCC1 |$_R1;;;;;$| | null | 14.07735027 | 13.9472136 | 2.947213595 | 7.116025404 | 6.920820393 | 1.420820393 | 0.809016994 | 0.809016994 | 0.397910197 | 0.397910197 | 0.195655948 | 0.195655948 | C-Terminal pyrrolidine | null | null | null | 32.71539607 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 15.07834412 | 85.08914935 | 1.666666667 | 2.333333333 | 2.666666667 | 1.0 | null | null | null | -0.04 | 6 | 74.062 | 329 | N.D | pyrrolidine | 1658.525277 | 0.509750801 | 1.605659929 | 0.716242568 | 54.4076975 | null | 7.390625 | 0.30636681 | 7.390625 | 0.04304571 | 0.354166667 | 0.04304571 | -3.29375 | -0.30636681 | 0.712 | 26.731 | 85.15 | null | null | null | Terminal | 0 | 1 | null | X | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 36 | null | null | null | null | 4.899909731 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 32.71539607 | 15.07834412 | 0.0 | null | null | PEPTIDE | 31268 | H | - | - | null | null | null | null | null | 1 | null | 15.07834412 | 0.0 | 0.0 | 4.899909731 | 0.0 | 12.7458498 | 19.96954627 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 24.869456 | 0.0 | 0.0 | 27.82419392 | 0.0 | 0.0 | 0.0 | 0 | null | null | -pyrro | 3.24 | null | 80.05208333 | 0.0 | -0.354166667 | 0.0 | 0.0 | 0.0 | 0.0 | -6.5875 | -9.860416667 | 0.0 | 1.2 | null | null | CN1CCCC1 | [7933, 7934, 8008, 8009, 8010, 8011, 8012, 8015, 8016, 8032, 8033, 8034, 8035, 8037, 8038, 8039, 8040, 8042, 8043, 8044, 8060, 8061, 8062, 8063, 8072, 8073, 8074, 8075, 8076, 8077, 8078, 8079, 8080, 8082, 8083, 8084, 8085, 8086, 8087, 8088, 8089, 8090, 8369, 8370, 8371, 8372, 8373, 8374, 8375, 8376] | ['50', '0', '0', '0', '0', '0'] | 50 | [0, 0, 0, 0, 2, 17, 19, 6, 5, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.418523177 | C1CCNC1 |
72992aa548a46025dea3dbc9387c6a03067cac0c4e15859eacdf2af7bbe092d7 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 329 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 330 | null | null | null | 8 | -0.101819003 | -2.769043535 | -0.101552232 | -2.867794643 | 8.28e-18 | -1.062174852 | -6.5e-16 | -0.243293402 | 3.334448847 | 335.2812714 | null | [*]N1CC[C@H]1C([*])=O |$_R1;;;;;;_R2;$| | null | 13.15470054 | 12.35546189 | 3.355461886 | 6.809401077 | 6.124944538 | 1.624944538 | 1.022882466 | 1.022882466 | 0.606388178 | 0.606388178 | 0.238864163 | 0.238864163 | L-azetidine-2-carboxylic acid | null | null | null | 32.12571612 | 4.794537184 | 0.0 | 4.899909731 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 12.33682701 | 99.06841391 | 2.571428571 | 3.428571429 | 3.857142857 | 0.8 | null | null | null | -0.37 | 7 | 90.061 | 330 | H-Aze-OH | (2S)-azetidine-2-carboxylic acid | 1167.278173 | 0.860225598 | 1.620499067 | 0.656530816 | 55.7592786 | null | 10.88909722 | 0.301625423 | 10.88909722 | 0.136655029 | 0.19212963 | 0.136655029 | -3.159166667 | -0.301625423 | -0.1106 | 27.099 | 99.133 | null | null | null | Backbone | 0 | 2 | null | X | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 2 | 0 | 1 | 1 | 40 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 0.0 | 13.3487518 | 16.09216958 | 7.388651025 | null | null | PEPTIDE | 16486 | H | OH | - | null | null | null | null | null | 1 | null | 17.13136419 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 12.39081737 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 30.65270095 | 4.794537184 | 0.0 | 18.70975191 | 0.0 | 0.0 | 0.0 | 0 | null | null | Aze | 20.31 | null | 63.99474537 | 0.0 | 10.69696759 | 0.0 | 0.0 | 0.0 | -3.039930556 | -4.836574074 | -6.148541667 | 0.0 | 1.2 | null | null | CN1CC[C@H]1C=O | [7760, 7764, 7768, 7772, 7776, 7780, 7910, 8008, 8009, 8010, 8011, 8012, 8017, 8018, 8100, 8102, 8104, 8105, 8106, 8107, 8108, 8109, 8347, 8348, 8349, 8350, 8377, 8378, 8379, 8380, 8381, 8382] | ['32', '0', '0', '0', '0', '0'] | 32 | [0, 0, 0, 0, 1, 9, 2, 8, 12, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.427373373 | O=C(O)[C@@H]1CCN1 |
88d8bc3fe4f26b04205ae3a3fce4b34c3e48cbeb644ffd2dcf35d86ead158f08 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 330 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 331 | null | null | null | 3 | -0.196986159 | -2.611016312 | -0.102800707 | -2.746218705 | -0.000608849 | -1.057320887 | -1.31e-15 | -0.246808103 | 6.009551713 | 331.3057236 | null | C[C@H](CC([*])=O)N[*] |$;;;;_R2;;;_R1$| | null | 15.15470054 | 14.35546189 | 3.355461886 | 7.598076211 | 6.848551336 | 1.401337741 | 0.687472269 | 0.687472269 | 0.281236135 | 0.281236135 | 0.076288141 | 0.076288141 | D-3-aminobutyric acid | null | null | null | 37.7905619 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 15.11942764 | 101.084064 | 2.714285714 | 3.571428571 | 4.0 | 0.8 | null | null | null | -0.37 | 7 | 90.061 | 331 | H-bAla(3R-Me)-OH | (3R)-3-aminobutanoic acid | 2273.18507 | 0.75988141 | 3.807619893 | 3.460665815 | 59.4231359 | null | 10.81821287 | 0.31684779 | 10.81821287 | 0.12214814 | 0.778333333 | 0.12214814 | -3.718171296 | -0.31684779 | 0.1833 | 29.2027 | 101.149 | null | null | null | Backbone | 1 | 2 | null | A | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 5 | 0 | 0 | 0 | 42 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.82771902 | 24.72764438 | 0.0 | null | null | PEPTIDE | 5706670 | H | OH | - | null | null | null | null | null | 0 | null | 19.91396482 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 19.24270949 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 0.0 | 26.93240258 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Bal(d3-Me) | 29.1 | null | 77.15829176 | 0.0 | 10.81821287 | -0.778333333 | 0.0 | 0.0 | -3.718171296 | -5.760069444 | -7.053263889 | 0.0 | 1.2 | null | null | CN[C@H](C)CC=O | [7890, 7892, 7893, 7895, 7939, 7940, 8031, 8036, 8041, 8081, 8091, 8092, 8093, 8094, 8095, 8096, 8097, 8098, 8099, 8100, 8101, 8102, 8103, 8104, 8105] | ['25', '0', '0', '0', '0', '0'] | 25 | [0, 0, 0, 0, 0, 1, 4, 6, 11, 3, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.513799937 | C[C@@H](N)CC(=O)O |
6259c1ab2c93873c81aef0505a56604f24c4cb709aae844c8f500214b4bd666c | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 331 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 332 | null | null | null | 5 | -0.112467858 | -2.663015046 | -0.102799996 | -2.731413392 | -7.75e-16 | -1.077743882 | -3.72e-16 | -0.247152833 | 6.613158743 | 390.3552226 | null | C[C@H](CC([*])=O)N(C)[*] |$;;;;_R2;;;;_R1$| | null | 17.65470054 | 16.85546189 | 3.855461886 | 8.809401077 | 8.124944538 | 1.624944538 | 0.911079067 | 0.911079067 | 0.393039533 | 0.393039533 | 0.104238991 | 0.104238991 | N-methyl-D-3-aminobutyric acid | null | null | null | 44.35648518 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.81986123 | 115.099714 | 2.25 | 3.0 | 3.375 | 0.833333333 | null | null | null | -0.37 | 8 | 102.072 | 332 | Me-bAla(3R-Me)-OH | (3R)-3-(methylamino)butanoic acid | 6460.566722 | 0.870384194 | 3.609784221 | 2.745638273 | 68.74993387 | null | 11.04482851 | 0.306296983 | 11.04482851 | 0.12103983 | 0.840833333 | 0.12103983 | -4.00462963 | -0.306296983 | 0.5255 | 33.83 | 115.176 | null | null | null | Backbone | 0 | 2 | null | A | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 6 | 0 | 0 | 0 | 48 | null | null | null | null | 9.694446915 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 20.80354592 | 28.83992004 | 0.0 | null | null | PEPTIDE | 22865769 | H | OH | - | null | null | null | null | null | 0 | null | 22.61439841 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 19.24270949 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 0.0 | 31.04467825 | 0.0 | 0.0 | 0.0 | 0 | null | null | Me_Bal(d3-Me) | 20.31 | null | 93.09417611 | 0.0 | 10.20399518 | 0.0 | 0.0 | 0.0 | -4.00462963 | -6.103472222 | -11.27340278 | 0.0 | 1.2 | null | null | C[C@H](CC=O)N(C)C | [7894, 8013, 8018, 8059, 8064] | ['5', '0', '0', '0', '0', '0'] | 5 | [0, 0, 0, 0, 0, 0, 1, 2, 2, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.499833309 | CN[C@H](C)CC(=O)O |
094c3ed9829280107259893e2bb4e6b2628e0ce9952d49f3d3e2d9421320dcdf | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 332 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 333 | null | null | null | 7 | -0.016358762 | -2.664600535 | -1.36e-16 | -2.771158885 | -2.59e-16 | -1.03149064 | -1.21e-15 | -0.244148149 | 4.107712181 | 863.0737765 | null | [*]N[C@H](CCc1ccccc1)CC([*])=O |$_R1;;;;;;;;;;;;;_R2;$| | null | 25.11880215 | 23.85546189 | 6.855461886 | 13.52350269 | 11.84855134 | 3.401337741 | 1.937472269 | 1.937472269 | 1.087137834 | 1.087137834 | 0.569689841 | 0.569689841 | N.D | null | null | null | 79.46006462 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 23.34397898 | 191.1310142 | 1.857142857 | 2.642857143 | 3.285714286 | 0.416666667 | null | null | null | -1.15 | 14 | 174.138 | 333 | H-bAla(3R-EtPh)-OH | (3R)-3-amino-5-phenylpentanoic acid | 1083223.89 | 2.02512184 | 6.325937829 | 3.707681233 | 109.2749952 | null | 11.57045461 | 0.316560256 | 11.57045461 | 0.122160018 | 0.964330213 | 0.122160018 | -4.281269487 | -0.316560256 | 1.7962 | 58.2917 | 191.274 | null | null | null | Backbone | 1 | 2 | null | A | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 2 | 0 | 7 | 0 | 0 | 0 | 76 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 30.21209354 | 25.28512819 | 26.09840293 | 6.853792781 | null | null | PEPTIDE | 7009759 | H | OH | - | null | null | null | null | null | 1 | null | 28.13851616 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 25.13666717 | 6.9758269 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 11.16746209 | 0.0 | 40.24143819 | 30.21209354 | 1.411842078 | 0.0 | 0 | null | null | Bal(d3-EtPh) | 29.1 | null | 131.0758083 | 0.0 | 11.57045461 | -0.986528723 | -1.382132937 | 0.0 | -9.949701147 | -14.62727701 | -3.783956391 | 0.0 | 1.2 | null | null | CN[C@@H](CC=O)CCc1ccccc1 | [8017] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.694572568 | N[C@H](CCc1ccccc1)CC(=O)O |
1447618a6e50089d53b48169b418a78b49f149a80567074312a2496f8d51860c | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 333 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 334 | null | null | null | 6 | -1e-16 | -2.603836478 | -2.59e-16 | -2.733592594 | -4.89e-17 | -1.02476387 | 1.81e-16 | -0.244322203 | 3.822839774 | 662.0395928 | null | CN([*])[C@@H](Cc1c[nH]cn1)C([*])=O |$;;_R1;;;;;;;;;_R2;$| | null | 20.1712084 | 18.74988908 | 5.749889077 | 10.8966236 | 9.216585325 | 2.769371729 | 1.695096061 | 1.695096061 | 0.930691577 | 0.930691577 | 0.473065013 | 0.473065013 | N-methyl-L-histidine | null | null | null | 55.67478798 | 4.794537184 | 0.0 | 4.97700327 | 0.0 | 0 | 0 | 0 | 0 | 4.983978521 | 17.86094475 | 167.105862 | 2.333333333 | 3.166666667 | 3.666666667 | 0.5 | null | null | null | -1.16 | 12 | 154.108 | 334 | Me-His-OH | (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid | 81464.41098 | 1.846745192 | 4.014462896 | 2.165579023 | 89.928951 | null | 11.73144605 | 0.350903653 | 11.73144605 | 0.166906867 | 0.024823791 | 0.166906867 | -3.861018519 | -0.350903653 | 0.0813 | 45.8307 | 167.212 | null | null | null | Backbone | 1 | 4 | null | H | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 1 | 4 | 0 | 6 | 0 | 0 | 0 | 66 | null | null | null | null | 9.771540454 | 9.003729275 | 1.411842078 | 0.0 | 0.0 | 0.0 | 4.899909731 | 4.983978521 | 0.0 | 0.0 | 0.0 | 13.9516538 | 23.51188856 | 20.75670929 | null | null | PEPTIDE | 90638 | H | OH | - | null | null | null | null | null | 1 | null | 22.65548194 | 6.262212162 | 0.0 | 14.86089152 | 0.0 | 12.39081737 | 13.9516538 | 18.17019492 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 41.09264995 | 11.16746209 | 0.0 | 22.14303067 | 12.47626692 | 1.411842078 | 0.0 | 0 | null | null | meH | 48.99 | null | 96.731464 | 0.0 | 14.23496457 | 0.0 | -1.179074074 | 0.0 | -3.861018519 | -7.883827003 | -7.375842309 | 0.0 | 1.2 | null | null | CN(C)[C@H](C=O)Cc1c[nH]cn1 | [8019, 8020, 8021, 8022, 8023] | ['5', '0', '0', '0', '0', '0'] | 5 | [0, 0, 0, 0, 2, 0, 2, 1, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.6460277 | CN[C@@H](Cc1c[nH]cn1)C(=O)O |
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