intact_parent_smiles stringlengths 8 346 | ms2_precursor_mz float64 90 1.06k | collision_energy stringclasses 54
values | ms3_mz listlengths 1 50 ⌀ | ms3_intensity listlengths 1 50 ⌀ |
|---|---|---|---|---|
COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1 | 369.132965 | [20.0, 15.0, 60.0, 40.0] | [
48.35794448852539,
48.55157470703125,
49.51671600341797,
50.840721130371094,
52.70642852783203,
55.701820373535156,
57.13775634765625,
58.89688491821289,
59.810340881347656,
60.01848602294922,
60.43912887573242,
63.125267028808594,
66.9968490600586,
67.50487518310547,
71.18357849121094,
... | [
0.2853384017944336,
0.30320969223976135,
0.3337875008583069,
0.30608680844306946,
0.31486976146698,
0.2950705289840698,
0.31300845742225647,
0.30988141894340515,
0.3009529113769531,
0.2787780165672302,
0.31331944465637207,
0.31855976581573486,
0.3314450979232788,
0.3076735734939575,
0.30... |
COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1 | 369.132965 | [20.0, 15.0, 60.0, 40.0] | [
225.05552673339844,
335.1346740722656,
164.68963623046875,
195.02871704101562,
183.0288543701172,
67.98407745361328,
92.44284057617188,
203.07037353515625,
253.04913330078125,
197.0597381591797,
270.0530090332031,
121.06495666503906,
147.08029174804688,
313.0263366699219,
283.06018066406... | [
0.02239573560655117,
0.022548608481884003,
0.023086324334144592,
0.02310757339000702,
0.023403024300932884,
0.0237568486481905,
0.023942049592733383,
0.02418677881360054,
0.0253943782299757,
0.025835052132606506,
0.026268335059285164,
0.026305675506591797,
0.02649158425629139,
0.0271864421... |
COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1 | 369.132965 | [20.0, 15.0, 60.0, 40.0] | [
173.0597686767578,
123.00761413574219,
225.05491638183594,
285.0762023925781,
196.05203247070312,
135.0467529296875,
68.99705505371094,
107.04907989501953,
119.04914093017578,
224.04705810546875,
93.03346252441406,
213.05484008789062,
137.02334594726562,
145.0647735595703,
134.0362243652... | [
0.12150661647319794,
0.12208367884159088,
0.12910042703151703,
0.12934309244155884,
0.13043361902236938,
0.13052478432655334,
0.13279151916503906,
0.13650955259799957,
0.13857710361480713,
0.14011353254318237,
0.14102888107299805,
0.14364968240261078,
0.14685073494911194,
0.147196397185325... |
COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1 | 129.054031 | [20.0, 15.0, 60.0, 40.0] | [
41.038658142089844,
43.01788330078125,
43.05426025390625,
44.86663055419922,
45.033512115478516,
51.56744384765625,
55.054222106933594,
57.03348159790039,
58.99940872192383,
59.90525436401367,
62.76118469238281,
64.77113342285156,
65.0246353149414,
65.55231475830078,
66.57556915283203,
... | [
0.08741801232099533,
0.1317344307899475,
0.1419537216424942,
0.07007911801338196,
0.1282186210155487,
0.07000051438808441,
0.07471799105405807,
0.5016846656799316,
0.07124783098697662,
0.07817496359348297,
0.06960614025592804,
0.07093805819749832,
0.066697858273983,
0.06960614025592804,
... |
COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1 | 129.054031 | [20.0, 15.0, 60.0, 40.0] | [
40.60556411743164,
41.038639068603516,
41.703346252441406,
41.86811828613281,
43.01787185668945,
43.054264068603516,
43.85999298095703,
44.35909652709961,
44.97926712036133,
45.03352355957031,
45.223690032958984,
45.265499114990234,
45.291751861572266,
46.812278747558594,
49.179485321044... | [
0.13758191466331482,
0.3305845260620117,
0.14153534173965454,
0.14654438197612762,
0.27723824977874756,
0.3413226306438446,
0.13758191466331482,
0.14435593783855438,
0.14347122609615326,
0.31222984194755554,
0.14002801477909088,
0.1358746886253357,
0.1327143758535385,
0.13110566139221191,
... |
COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1 | 129.054031 | [20.0, 15.0, 60.0, 40.0] | [
40.54600524902344,
41.03860855102539,
42.89284133911133,
43.0179443359375,
43.054325103759766,
45.03350830078125,
46.51664352416992,
47.35536575317383,
48.81233596801758,
53.03862762451172,
55.01785659790039,
56.754940032958984,
56.79011917114258,
57.03348159790039,
58.25413513183594,
... | [
0.21484844386577606,
0.46303802728652954,
0.21256518363952637,
0.2692750096321106,
0.320260226726532,
0.5122677683830261,
0.21778088808059692,
0.20221279561519623,
0.21048906445503235,
0.37513211369514465,
0.28063279390335083,
0.20979247987270355,
0.21575497090816498,
1,
0.22221679985523... |
COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1 | 147.064575 | [20.0, 15.0, 60.0, 40.0] | [
40.46247863769531,
40.638492584228516,
40.9893913269043,
42.4088249206543,
45.635623931884766,
46.95822525024414,
49.4742317199707,
56.829593658447266,
57.033447265625,
58.69019317626953,
59.88789367675781,
67.98285675048828,
68.89122009277344,
69.09464263916016,
70.94559478759766,
71.... | [
0.35885077714920044,
0.3540975749492645,
0.39208120107650757,
0.38414350152015686,
0.37808090448379517,
0.37848809361457825,
0.40407657623291016,
0.3825362026691437,
0.7880812883377075,
0.37109020352363586,
0.38011249899864197,
0.3821333348751068,
0.3861432373523712,
0.34706762433052063,
... |
COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1 | 147.064575 | [20.0, 15.0, 60.0, 40.0] | [
41.438201904296875,
43.01786804199219,
45.033512115478516,
45.068695068359375,
55.026241302490234,
55.64730453491211,
57.033470153808594,
57.51765060424805,
66.21060180664062,
71.0490951538086,
71.39293670654297,
72.79987335205078,
73.6622314453125,
85.0284423828125,
89.85352325439453,
... | [
0.5591651201248169,
0.5773502588272095,
0.6494871973991394,
0.49158257246017456,
0.5038274526596069,
0.5234308838844299,
1,
0.5027744770050049,
0.5344516634941101,
0.7106577754020691,
0.49050334095954895,
0.5369248390197754,
0.4894217550754547,
0.56200110912323,
0.4845246970653534,
0.4... |
COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1 | 147.064575 | [20.0, 15.0, 60.0, 40.0] | [
40.910301208496094,
41.20858383178711,
42.26905059814453,
42.91286087036133,
43.01786804199219,
43.636070251464844,
43.83302688598633,
44.35115051269531,
44.98311996459961,
45.0335693359375,
57.033512115478516,
57.90127944946289,
58.95901107788086,
64.46906280517578,
72.24319458007812,
... | [
0.6839166283607483,
0.732711672782898,
0.7192226052284241,
0.7303493022918701,
0.8890008926391602,
0.6813851594924927,
0.7119778394699097,
0.6830738186836243,
0.7777137756347656,
0.7303493022918701,
1,
0.781408429145813,
0.7604873776435852,
0.792388916015625,
0.7620007395744324,
0.7559... |
O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 313.071198 | [20.0, 30.0, 60.0, 40.0] | [
40.69586181640625,
40.92082977294922,
41.431148529052734,
43.63547897338867,
46.129207611083984,
47.69308853149414,
48.654300689697266,
48.695045471191406,
50.12491989135742,
50.216590881347656,
51.30952453613281,
53.77092742919922,
56.427734375,
56.933345794677734,
59.310646057128906,
... | [
0.035289231687784195,
0.03721011430025101,
0.032933905720710754,
0.03907087817788124,
0.03309614583849907,
0.03377695754170418,
0.033217303454875946,
0.03369757533073425,
0.03540288656949997,
0.03365781530737877,
0.035327158868312836,
0.03562910482287407,
0.034327492117881775,
0.0363730080... |
O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 313.071198 | [20.0, 30.0, 60.0, 40.0] | [
242.05767822265625,
239.07034301757812,
97.0282974243164,
284.0610656738281,
165.0546112060547,
143.03379821777344,
270.05322265625,
107.01270294189453,
211.0755615234375,
149.02304077148438,
173.5215301513672,
215.07032775878906,
266.0576477050781,
121.03060150146484,
267.0651550292969,... | [
0.0683567225933075,
0.07398422807455063,
0.07418900728225708,
0.07451546937227249,
0.07656396925449371,
0.07821069657802582,
0.07989944517612457,
0.08027829974889755,
0.08027829974889755,
0.08125504106283188,
0.08218327909708023,
0.08321060985326767,
0.08472825586795807,
0.0848356187343597... |
O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 313.071198 | [20.0, 30.0, 60.0, 40.0] | [
160.05197143554688,
241.0496826171875,
109.02843475341797,
173.52284240722656,
137.02333068847656,
147.04405212402344,
80.025634765625,
110.03618621826172,
107.04907989501953,
242.05758666992188,
191.03384399414062,
202.06253051757812,
97.02838897705078,
165.0183563232422,
197.0598144531... | [
0.1706109642982483,
0.17093224823474884,
0.1737108677625656,
0.1769256442785263,
0.1784134954214096,
0.17983359098434448,
0.1814625859260559,
0.18521681427955627,
0.1866118609905243,
0.19235023856163025,
0.2013203650712967,
0.20181526243686676,
0.2067713588476181,
0.2129506766796112,
0.2... |
O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 283.060669 | [20.0, 30.0, 60.0, 40.0] | [
41.1328125,
43.30060577392578,
43.35768508911133,
43.70340347290039,
45.674720764160156,
55.326820373535156,
55.32765197753906,
56.19072341918945,
56.85041427612305,
59.502864837646484,
59.877464294433594,
61.87385177612305,
66.81409454345703,
70.76432800292969,
70.76520538330078,
71.3... | [
0.0353248305618763,
0.03757300600409508,
0.03783988952636719,
0.03683886304497719,
0.038852132856845856,
0.04012630879878998,
0.037265658378601074,
0.0346260741353035,
0.03580986335873604,
0.035446710884571075,
0.03576969355344772,
0.036525335162878036,
0.036564670503139496,
0.044054176658... |
O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 283.060669 | [20.0, 30.0, 60.0, 40.0] | [
171.08013916015625,
266.0575866699219,
279.0653381347656,
199.0391845703125,
91.05423736572266,
93.03338623046875,
107.04907989501953,
239.07034301757812,
167.03387451171875,
191.03402709960938,
155.03387451171875,
179.03399658203125,
181.06446838378906,
177.0184326171875,
97.02830505371... | [
0.0920293778181076,
0.0946342796087265,
0.098838210105896,
0.09937343746423721,
0.09986154735088348,
0.10144256800413132,
0.10604429244995117,
0.10695741325616837,
0.10993298143148422,
0.11101333051919937,
0.11267329007387161,
0.11353310197591782,
0.1151183471083641,
0.1153101846575737,
... |
O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 283.060669 | [20.0, 30.0, 60.0, 40.0] | [
187.03912353515625,
115.05415344238281,
128.06201171875,
107.04905700683594,
141.06979370117188,
173.5223846435547,
152.06202697753906,
165.06976318359375,
117.06977081298828,
53.038570404052734,
92.9970474243164,
109.02828979492188,
153.06980895996094,
93.03341674804688,
183.04405212402... | [
0.1364145129919052,
0.13654135167598724,
0.1383361518383026,
0.1391160488128662,
0.14270929992198944,
0.14337490499019623,
0.14600695669651031,
0.15050232410430908,
0.15653492510318756,
0.17028003931045532,
0.17523996531963348,
0.17632322013378143,
0.17800869047641754,
0.18339721858501434,... |
O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 397.092346 | [20.0, 30.0, 60.0, 40.0] | [
60.050689697265625,
101.28178405761719,
93.24208068847656,
47.450950622558594,
78.154052734375,
105.71281433105469,
40.39971923828125,
46.4670524597168,
55.12525177001953,
223.69337463378906,
137.3262481689453,
67.46459197998047,
140.94845581054688,
139.02340698242188,
45.68052291870117,... | [
0.06516008824110031,
0.06539074331521988,
0.06622961163520813,
0.06668272614479065,
0.06668272614479065,
0.06705798208713531,
0.06735668331384659,
0.0677282065153122,
0.0677282065153122,
0.06787624955177307,
0.06817135959863663,
0.0684652030467987,
0.06853847205638885,
0.06962817907333374,... |
O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 397.092346 | [20.0, 30.0, 60.0, 40.0] | [
41.01074981689453,
42.50514602661133,
45.44990158081055,
46.24705123901367,
46.85305404663086,
47.68858337402344,
48.87031555175781,
50.978755950927734,
55.79563522338867,
57.410037994384766,
57.89613342285156,
58.60808181762695,
59.79718780517578,
61.225040435791016,
65.00345611572266,
... | [
0.2977871298789978,
0.2764084041118622,
0.30568093061447144,
0.3083662986755371,
0.29840174317359924,
0.27773094177246094,
0.28360605239868164,
0.29686278104782104,
0.2829592823982239,
0.30925625562667847,
0.2858582139015198,
0.2921972870826721,
0.2999328076839447,
0.2943837344646454,
0.... |
O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 397.092346 | [20.0, 30.0, 60.0, 40.0] | [
40.69221878051758,
43.76232147216797,
45.62089920043945,
45.95280838012695,
47.81670379638672,
50.978363037109375,
51.37643051147461,
55.71372604370117,
55.771339416503906,
56.61098098754883,
58.85462188720703,
59.99176025390625,
60.38804244995117,
67.01507568359375,
67.76818084716797,
... | [
0.31210973858833313,
0.3565008342266083,
0.32834935188293457,
0.3310423493385315,
0.35400155186653137,
0.363197922706604,
0.357211709022522,
0.3367405831813812,
0.345295250415802,
0.33636370301246643,
0.3248541057109833,
0.3467614948749542,
0.3359864056110382,
0.3522054851055145,
0.36874... |
O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 415.102631 | [20.0, 30.0, 60.0, 40.0] | [
40.67839050292969,
43.16950225830078,
43.27509689331055,
44.71733474731445,
45.17637634277344,
45.46342849731445,
46.774986267089844,
47.31436538696289,
55.630149841308594,
63.45571517944336,
68.23880767822266,
69.14977264404297,
74.75848388671875,
77.09265899658203,
82.0730972290039,
... | [
0.25040560960769653,
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... |
O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 415.102631 | [20.0, 30.0, 60.0, 40.0] | [
50.95402908325195,
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10... | [
0.27930355072021484,
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0.295398086309433,
0.2... |
O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 415.102631 | [20.0, 30.0, 60.0, 40.0] | [
40.637535095214844,
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58.910621643066406,
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65.74499511718... | [
0.23565638065338135,
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0.24825850129127502,
0.22753266990184784,
0.24404148757457733,
0.2539425790309906,
... |
O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 337.070923 | [20.0, 30.0, 60.0, 40.0] | [
61.665306091308594,
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0.2875959575176239,
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0.29890623688697815,
0.3009796142578125,
0.3013237714767456,
0.30235394835472107,
0.... |
O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 337.070923 | [20.0, 30.0, 60.0, 40.0] | [
40.4684944152832,
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1... | [
0.24630624055862427,
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0.259598970413208,
0.28906726837158203,
0.2642423212528229,
0.25766265392303467,
0.25... |
O=c1cc(-c2ccc(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 337.070923 | [20.0, 30.0, 60.0, 40.0] | [
41.468223571777344,
42.27708435058594,
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68.46949005126953,
75.31791687011719,
79.63166046142578,
79.8238525390625,
... | [
0.2732670307159424,
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0.2558229863643646,
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0.25252190232276917,
0.2609642744064331,
0.2541777789592743,
0.26705560088157654,
0.2... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 108.493622 | [20.0, 45.0, 60.0, 40.0] | [
44.4411735534668,
45.31503677368164,
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63.356849670410156,
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64.93794250488281,
67.9930191040039,
... | [
0.27842509746551514,
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0.29367658495903015,
0.2797573506832123,
0.2676209509372711,
0.26153111457824707,
0.... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 108.493622 | [20.0, 45.0, 60.0, 40.0] | [
40.09000778198242,
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57.99483108520508,
58.351593017578125,
60.35962677001953,
61.16853332519531,... | [
0.35673725605010986,
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0.39310529828071594,
0.9109965562820435,
0.37005653977394104,
0.36199331283569336,
0.3779086768627167,
... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 108.493622 | [20.0, 45.0, 60.0, 40.0] | [
43.54669189453125,
48.56735610961914,
49.1260986328125,
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67.77088165283203,
72.66317749023438,
73.34843444824219,
78.27272033691406,
82.50072479248047,
... | [
0.4440349340438843,
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0.9703860282897949,
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1,
0.6051575541496277,
0.44308164715766907,
0.44207850098609924,
0.46433019638061523,
0.4563389718532562,
0.429710566997528... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 178.107803 | [20.0, 45.0, 60.0, 40.0] | [
40.663169860839844,
41.27999496459961,
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42.2154655456543,
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54.72894287109375,
58.06509780883789,
61.11847686767578,
69.0334701538086,
69.92402648925781,
... | [
0.07742379605770111,
0.07919390499591827,
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0.07915261387825012,
0.0760176032781601,
0.11847670376300812,
0.0750742182135582,
0.10207034647464752,
... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 178.107803 | [20.0, 45.0, 60.0, 40.0] | [
89.54280853271484,
48.351890563964844,
65.75302124023438,
62.44465637207031,
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42.50909423828125,
57.881385803222656,
61.10210037231445,
54.367835998535156,
98.05990600585938,
144.81231689453125,
115.4710464477539,
141.9942169189453,
55.65829086303711,... | [
0.22530096769332886,
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0.23511506617069244,
0.23693008720874786,
0.23831304907798767,
0.23902608454227448,
0.24146868288516998,
... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 178.107803 | [20.0, 45.0, 60.0, 40.0] | [
42.03385543823242,
42.14402770996094,
43.01786804199219,
44.019535064697266,
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58.06507873535156,
58.48764419555664,
59.6654167175293,
61.02837371826172,
63.00630569458008,
63.132843017578125,... | [
0.38510146737098694,
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1,
0.43981626629829407,
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0.23101039230823517,
0.24938416481018066,
0.5966115593910217,
0.24716214835643768,
0.2436220347881317... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 99.488342 | [20.0, 45.0, 60.0, 40.0] | [
41.03862762451172,
42.08980941772461,
43.22842025756836,
44.08418655395508,
44.637657165527344,
45.64584732055664,
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53.03858184814453,
55.54669952392578,
56.91513442993164,
56.964759826660156,
57.68147659301758,
59.01487350463867,
63.99772262573242,
... | [
0.08529255539178848,
0.07990569621324539,
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0.0807894915342331,
0.08228117227554321,
0.2662174105644226,
0.08515959978103638,
0.0855666846036911,
... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 99.488342 | [20.0, 45.0, 60.0, 40.0] | [
41.18414306640625,
41.959442138671875,
42.03388977050781,
43.017860412597656,
44.04951095581055,
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46.99502182006836,
51.218894958496094,
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52.419803619384766,
53.0385856628418,
56.049468994140625,
56.96406173706055,
56.96476364135742... | [
0.15863534808158875,
0.1607382446527481,
0.16882017254829407,
0.230565145611763,
0.19888673722743988,
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0.1607382446527481,
0.27297243475914,
0.18872767686843872,
0.1851813793182373,
0.9... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 99.488342 | [20.0, 45.0, 60.0, 40.0] | [
42.03383255004883,
43.01785659790039,
44.04948806762695,
47.09697341918945,
48.703697204589844,
49.14851379394531,
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51.51617431640625,
53.0384635925293,
56.04949188232422,
56.96406936645508,
56.964752197265625,
57.05739212036133,
59.59747314453125,
60.00040054321289,
6... | [
0.2264750748872757,
0.2027406096458435,
0.1935558021068573,
0.1940428763628006,
0.18001173436641693,
0.18315166234970093,
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0.3685026168823242,
0.21174106001853943,
0.9645431041717529,
0.20464988052845,
0.18589365482330322,
0.18... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 103.039063 | [20.0, 45.0, 60.0, 40.0] | [
45.03349685668945,
49.52401351928711,
50.168853759765625,
51.72494125366211,
57.033504486083984,
60.0761604309082,
61.41472244262695,
67.11585235595703,
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82.85663604736328,
84.79328155517578,
85.8685302734375,
91.3064956665039,
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] | [
1,
0.24704211950302124,
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0.2623973488807678,
0.26072996854782104,
0.25362369418144226,
0.2763267755508423,
0.26046431064605713
] |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 103.039063 | [20.0, 45.0, 60.0, 40.0] | [
42.48424530029297,
43.0178337097168,
44.7608757019043,
45.03350830078125,
46.848506927490234,
47.49632263183594,
48.38410949707031,
49.35191345214844,
50.43812942504883,
51.250877380371094,
54.13681411743164,
57.350040435791016,
58.200748443603516,
60.42144775390625,
61.3055534362793,
... | [
0.2930928170681,
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0.30810046195983887,
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0.3106217384338379,
0.33134230971336365,
0.3129206597805023,
0.3312150239944458,
0.3448108732700348,
... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 103.039063 | [20.0, 45.0, 60.0, 40.0] | [
42.48726272583008,
42.603633880615234,
43.14302062988281,
44.619842529296875,
45.033512115478516,
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49.64903259277344,
56.09299850463867,
60.80705261230469,
61.20630645751953,
64.93488311767578,
70.09495544433594,
71.33700561523438,
71.9649429321289,
... | [
0.752926230430603,
0.7030069231987,
0.6819361448287964,
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0.7118021249771118,
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0.7709915041923523,
0.704727828502655,
0.7684162855148315,
0.7169660329818726,
0.6991586... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 96.080856 | [20.0, 45.0, 60.0, 40.0] | [
42.01859664916992,
51.8687629699707,
51.87367248535156,
54.00077438354492,
64.70207977294922,
68.04937744140625,
76.84585571289062,
79.05413818359375,
80.04947662353516,
81.05721282958984,
87.20822143554688,
94.06500244140625,
95.04924011230469,
96.0444107055664,
96.07891845703125,
96.... | [
0.1316613256931305,
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0.13765564560890198,
0.18865667283535004,
0.1406976580619812,
0.15670306980609894,
... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 96.080856 | [20.0, 45.0, 60.0, 40.0] | [
42.03386688232422,
42.479148864746094,
43.76115798950195,
45.29634094238281,
49.237274169921875,
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51.31452941894531,
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53.03863525390625,
54.85713577270508,
55.05414962768555,
64.11397552490234,
64.38816833496094,
64.90159606933594,... | [
0.39813488721847534,
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0.3121757507324219,
0.3516596853733063,
0.3024708330631256,
0.30962711572647095,
0.27... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 96.080856 | [20.0, 45.0, 60.0, 40.0] | [
42.03388595581055,
42.107398986816406,
42.22871780395508,
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65.78008270263672,
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70... | [
0.4705040454864502,
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0.295680433511734,
0.3370901048183441,
0.3062328100204468,
0.3080352246761322,
0.286... |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | 227.006088 | [20.0, 30.0, 60.0, 40.0] | [
77.3406982421875,
122.72909545898438,
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165.02310180664062,
183.04298400878906,
195.03346252441406,
149.720458984375,
227.022659301757... | [
0.0551903136074543,
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0.05951233580708... |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | 227.006088 | [20.0, 30.0, 60.0, 40.0] | [
149.71389770507812,
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195.03359985351562,
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156.02235412597... | [
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0.1222744733095169,
0.12326936423778534,
0.12369170784950256,
0.12981286644935608,... |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | 227.006088 | [20.0, 30.0, 60.0, 40.0] | [
111.9850845336914,
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140.02761840820312,
114.96701049804688,
149.7152099609375,
124.00887298583984,
173.5254364013672,
42.03387069702148... | [
0.09693737328052521,
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0.11668279021978378,
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0.12046125531196594,
0.1210646778345108,
0.12404396384954453... |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | 126.011932 | [20.0, 30.0, 60.0, 40.0] | [
49.10358810424805,
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121.41168975830078,
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107.41226959228516,
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71.13529968261719,
44.080650329589844,
116.13662719726562,
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56.155338287353516... | [
0.038576480001211166,
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0.040384866297245026,
0.040705543011426926,
0.04071114584803581,
0.04075034707784653,
0.04087330773... |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | 126.011932 | [20.0, 30.0, 60.0, 40.0] | [
44.031227111816406,
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40.47937774658203,
106.20919799804688,
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117.01155090332031,
70.74170684814453,
62.005882263183594,
... | [
0.0852832943201065,
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0.0884845182299614,
0.08860792219638824,
0.08966660499572754,
0.09084422886371613,
0.09111718088388443,
... |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | 126.011932 | [20.0, 30.0, 60.0, 40.0] | [
40.0181770324707,
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42.03386688232422,
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52.01817321777344,
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54.02131652832031,
... | [
0.07027730345726013,
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1,
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0.0808267891407013,
0.08406539261341095,
0.08031082153320312,
0.08043018728494644,
0.083358712494... |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | 283.981384 | [20.0, 30.0, 60.0, 40.0] | [
85.99404907226562,
51.68697738647461,
83.76663208007812,
52.336002349853516,
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211.708251953125,
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119.12181091308594,
118.70970153808594,
139.16213989257812,
248.53399658203125... | [
0.07899659872055054,
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0.08196724951267242,
0.08204697072505951,
0.08211523294448853,
0.08214934915304184,
0.0826480537652969... |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | 283.981384 | [20.0, 30.0, 60.0, 40.0] | [
224.31771850585938,
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114.92218017578125,
68.53748321533203,
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71.99015045166016,
95.54911041259766,
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215.40283203125,
73.59832000732422,
93.0... | [
0.06284750998020172,
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0.06471870094537735,
0.06481431424617767,
0.06540229171514511,
0.06544531136751175,
0.06577138602733612,... |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | 283.981384 | [20.0, 30.0, 60.0, 40.0] | [
47.18512725830078,
255.81211853027344,
101.24745178222656,
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82.5210952758789,
119.6297607421875,
151.3009033203125,
114.58468627929688,
243.4891815185547,
111.54600524902344... | [
0.07739026099443436,
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0.07890019565820694,
0.08009781688451767,
0.08030074834823608,
0.0805739015340805,
0.08195578306913376,... |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | 144.022644 | [20.0, 30.0, 60.0, 40.0] | [
43.68294143676758,
44.979393005371094,
48.136329650878906,
52.7190055847168,
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66.2669448852539,
73.49384307861328,
74.00580596923828,
77.06616973876953,
83.19331359863281,
... | [
0.0904608890414238,
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0.0870530977845192,
0.09298541396856308,
0.08782602101564407,
0.2781129479408264,
0.0870530977845192,
... |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | 144.022644 | [20.0, 30.0, 60.0, 40.0] | [
71.73870086669922,
69.00596618652344,
44.97291564941406,
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143.8439178466797,
62.34767532348633,
85.84038543701172,
55.356407165527344,
... | [
0.10368895530700684,
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0.10735628008842468,
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0.1091066524386406,
0.10977243632078171,
0.10990510880947113,
0.10991983860731125,
0.11049284040927887,
... |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | 144.022644 | [20.0, 30.0, 60.0, 40.0] | [
40.146114349365234,
41.188621520996094,
42.033870697021484,
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... | [
0.10547641664743423,
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1,
0.15381932258605957,
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0.27074727416038513,
0.11220470070838928,
0.15214809775352478,
0.11005193740129471,
0.11613953113555... |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | 156.022583 | [20.0, 30.0, 60.0, 40.0] | [
44.97943115234375,
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49.04518127441406,
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88.77354431152344,
93.9592514038086,
96.17289733886719,
96.54058837890625,
96.... | [
0.07102123647928238,
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0.07160533219575882,
0.06477128714323044,
0.0687393918633461,
0.06335918605327606,
0.06836913526058197... |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | 156.022583 | [20.0, 30.0, 60.0, 40.0] | [
52.32332992553711,
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82.85679626464844,
45.00939178466797,
111.59548950195312,
1... | [
0.08809858560562134,
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0.09016085416078568,
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0.09092214703559875,
0.093328863382339... |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | 156.022583 | [20.0, 30.0, 60.0, 40.0] | [
83.98616027832031,
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110.78993225097656,
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46.7705574035644... | [
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0.13822610676288605,
0.13878266513347626,
0.1394752562046051,
0.14039991796016693,
... |
O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 | 164.107147 | [20.0, 45.0, 60.0, 40.0] | [
46.18281173706055,
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119.39545440673828,
150.06900024414062,
41.120670318603516,
61.7600479125976... | [
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0.016617175191640854,
0.016624584794044495,
0.01675005629658699,
0.0168... |
O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 | 164.107147 | [20.0, 45.0, 60.0, 40.0] | [
109.06472778320312,
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134.0963897705078,
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84.04438018798828,
164.09414672851562,
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97.06468200683594,... | [
0.03800508752465248,
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0.047142982482... |
O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 | 164.107147 | [20.0, 45.0, 60.0, 40.0] | [
70.0286636352539,
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129.0698699951172,
... | [
0.08411435037851334,
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0.10015784949064255... |
O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 | 96.044434 | [20.0, 45.0, 60.0, 40.0] | [
41.03494644165039,
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6... | [
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0.4934356808662... |
O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 | 96.044434 | [20.0, 45.0, 60.0, 40.0] | [
41.03861999511719,
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O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 | 96.044434 | [20.0, 45.0, 60.0, 40.0] | [
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O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 | 144.044571 | [20.0, 45.0, 60.0, 40.0] | [
40.54078674316406,
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0.077991940081119... |
O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 | 144.044571 | [20.0, 45.0, 60.0, 40.0] | [
42.36907958984375,
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0.1159308329224586... |
O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 | 144.044571 | [20.0, 45.0, 60.0, 40.0] | [
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85.010... | [
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O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 | 97.052261 | [20.0, 45.0, 60.0, 40.0] | [
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0.32692191004753113,
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O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 | 97.052261 | [20.0, 45.0, 60.0, 40.0] | [
41.038658142089844,
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0.0652095973491668... |
O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 | 97.052261 | [20.0, 45.0, 60.0, 40.0] | [
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48.17095184326... | [
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O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 | 136.112244 | [20.0, 45.0, 60.0, 40.0] | [
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O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 | 136.112244 | [20.0, 45.0, 60.0, 40.0] | [
40.961669921875,
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O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 | 136.112244 | [20.0, 45.0, 60.0, 40.0] | [
48.023895263671875,
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O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 | 281.983643 | [30.0, 20.0, 40.0, 60.0] | [
40.46731185913086,
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97.6093... | [
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0.06059183552861... |
O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 | 281.983643 | [30.0, 20.0, 40.0, 60.0] | [
149.7311248779297,
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O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 | 281.983643 | [30.0, 20.0, 40.0, 60.0] | [
269.0423278808594,
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151.0181427001953,... | [
0.053683243691921234,
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0.0626676157116... |
O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 | 172.955948 | [30.0, 20.0, 40.0, 60.0] | [
43.23894500732422,
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64.86214447021484... | [
0.05064228177070618,
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0.04915751516819,
0.04849608615040779,
0.04984828829765... |
O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 | 172.955948 | [30.0, 20.0, 40.0, 60.0] | [
46.79174041748047,
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0.07753872871398926,
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0.08251980692148209,
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0.08425518870353699... |
O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 | 172.955948 | [30.0, 20.0, 40.0, 60.0] | [
40.87318801879883,
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61.65044403076172,
67.03138732910156,
73.1093978881836,
74.0139083862304... | [
0.06537497043609619,
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0.06933166086673737,
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0.075101114809513... |
O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 | 101.107376 | [30.0, 20.0, 40.0, 60.0] | [
42.0339241027832,
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67.2177505493164,
68.... | [
0.10378946363925934,
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0.07300015538930893,
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0.06781783699989319,
0.08680862933397293... |
O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 | 101.107376 | [30.0, 20.0, 40.0, 60.0] | [
42.03386306762695,
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60.44427490234375,
61.0633544921875,
62.41132736206055,
62.82730484008789,... | [
0.294783353805542,
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0.09403407573699951,
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0.09357976168394089,
0.10182957351207733... |
O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 | 101.107376 | [30.0, 20.0, 40.0, 60.0] | [
42.03386306762695,
47.45591735839844,
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... | [
0.36430537700653076,
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1,
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0.13606342673301697,... |
O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 | 364.07251 | [30.0, 20.0, 40.0, 60.0] | [
41.43758773803711,
41.900794982910156,
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62.35500335693359... | [
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O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 | 364.07251 | [30.0, 20.0, 40.0, 60.0] | [
40.20530319213867,
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75.07... | [
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O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 | 364.07251 | [30.0, 20.0, 40.0, 60.0] | [
65.2608642578125,
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1... | [
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O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 | 154.024902 | [30.0, 20.0, 40.0, 60.0] | [
42.16789245605469,
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0.17951840162277222,
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0.177283257246017... |
O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 | 154.024902 | [30.0, 20.0, 40.0, 60.0] | [
44.463565826416016,
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90.1604232788086,
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0.2695292830467224,
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O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 | 154.024902 | [30.0, 20.0, 40.0, 60.0] | [
42.25737762451172,
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57.18501663208008,
67.0654296875,
69.2988... | [
0.28825652599334717,
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0.3074312210083008,
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0.280948609113693... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 116.005081 | [30.0, 60.0, 20.0, 40.0] | [
48.7134895324707,
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99.48... | [
0.22659577429294586,
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0.20688968896865845... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 116.005081 | [30.0, 60.0, 20.0, 40.0] | [
42.868675231933594,
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63.9976806640625,
64.41255950927734... | [
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CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 116.005081 | [30.0, 60.0, 20.0, 40.0] | [
67.84881591796875,
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CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 108.493279 | [30.0, 60.0, 20.0, 40.0] | [
47.30942153930664,
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0.12942786514759064,
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0.16413520276546478... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 108.493279 | [30.0, 60.0, 20.0, 40.0] | [
77.98792266845703,
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0.142546415328979... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 108.493279 | [30.0, 60.0, 20.0, 40.0] | [
78.99349212646484,
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58.... | [
0.14423683285713196,
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... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 106.999786 | [30.0, 60.0, 20.0, 40.0] | [
48.6993522644043,
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0.057106707245111465,
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0.0616278760... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 106.999786 | [30.0, 60.0, 20.0, 40.0] | [
50.289588928222656,
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0.0606173500418663,
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CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 106.999786 | [30.0, 60.0, 20.0, 40.0] | [
100.44819641113281,
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0.0803818330168724,
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CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 118.001457 | [30.0, 60.0, 20.0, 40.0] | [
46.84811782836914,
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0.2167774885892868,
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CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 118.001457 | [30.0, 60.0, 20.0, 40.0] | [
47.402896881103516,
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0.17597532272338867,
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0.17802704870700836,
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... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 118.001457 | [30.0, 60.0, 20.0, 40.0] | [
40.0328369140625,
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63.9977149963378... | [
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0.49309512972831726,
0.5631269812583923,
0.893... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 110.489731 | [30.0, 60.0, 20.0, 40.0] | [
43.82676315307617,
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62.67173385620117,
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66.51788330078125,
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67.99300384521484,... | [
0.16416901350021362,
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0.16037866473197937,
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0.16837269067764282,
0.17068153619766235... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 110.489731 | [30.0, 60.0, 20.0, 40.0] | [
42.91770935058594,
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52.46889114379883,
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63.99774169921875,
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67.5282592773437... | [
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0.48880550265312195,
0.16710634529590607,
... |
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 110.489731 | [30.0, 60.0, 20.0, 40.0] | [
46.64589309692383,
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66.... | [
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0.2403203547000885,
0.24111832678318024,
0.24217818677425385,
0.24323344230651855,
0.24349653720855713,
0.24349653720855713,
0.24402187764644623,
0.2453303188085556,
0.24611203372478485,
0.24663181602954865,
0.2512613832950592,
... |
C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C | 348.38559 | [20.0, 30.0, 60.0, 40.0] | [
45.91240692138672,
46.56690216064453,
47.598358154296875,
49.16478729248047,
52.35142135620117,
54.070926666259766,
56.112815856933594,
57.58835983276367,
58.583133697509766,
59.87400817871094,
61.74922180175781,
62.020477294921875,
62.91294479370117,
62.98139190673828,
64.77822875976562... | [
0.36868587136268616,
0.4002767503261566,
0.35749417543411255,
0.35460957884788513,
0.34787145256996155,
0.34113115072250366,
0.36282557249069214,
0.3522088825702667,
0.3556155860424042,
0.3663773834705353,
0.34991928935050964,
0.39159244298934937,
0.3473576307296753,
0.34991928935050964,
... |
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