chemperium-tc-2d / reference /tensorflow_reference.json
Queimo's picture
Upload weights for screening-properties (credited re-host)
7c41952 verified
Raw History Blame Contribute Delete
18.4 kB
{
"FC(F)=C(F)C(F)(F)F": [
351.4071044921875,
7.774805583264679
],
"Fc1cccc(Cl)c1": [
614.47607421875,
4.0032074173539876
],
"CCCCCCCC(=O)CCCC": [
694.4476318359375,
3.570802862243727
],
"C[NH]C(C)=O": [
684.2080078125,
19.465657741054894
],
"CCCC1CCCCC1": [
639.5670166015625,
2.8301215983554724
],
"FC1CCCCC1": [
575.0380859375,
6.841720053972677
],
"Cc1ccc(O)c(C)c1": [
711.0206909179688,
4.002566341073252
],
"C=C(C)C": [
426.09320068359375,
7.196858760695905
],
"CCCCCl": [
534.9990844726562,
4.491824827920646
],
"CCCCCCCCCO": [
673.4229736328125,
2.515649946476333
],
"CC1(C)CCCC1": [
559.7720336914062,
6.97732025356032
],
"CCCCCCCCCCCCCC": [
691.8733520507812,
4.506572773796506
],
"Cc1ccccc1C(=O)O": [
762.2867431640625,
6.0094630180718385
],
"Cc1ccco1": [
540.9942626953125,
8.612807572195306
],
"CC(C)C[NH]CC(C)C": [
580.992431640625,
6.406620744490065
],
"CC#N": [
500.52044677734375,
18.28609972443432
],
"Clc1cccc(Cl)c1": [
670.1640014648438,
6.67326698882971
],
"Cc1ccc(N)cc1": [
714.447021484375,
6.282460186113604
],
"FC(F)C(F)F": [
397.50262451171875,
6.6224049461632974
],
"CCc1ccc2ccccc2c1": [
775.1957397460938,
3.0361272923788056
],
"CC(=O)c1ccccc1": [
704.9705200195312,
7.8535123573057355
],
"FC(F)(Cl)C(F)(F)Cl": [
410.663330078125,
5.612717782552354
],
"CCCC(C)(C)C": [
525.2525024414062,
5.714082833253779
],
"FC(F)(F)C(Cl)(Cl)Cl": [
492.70355224609375,
7.550450427085162
],
"ClC(Cl)Cl": [
535.468017578125,
9.667708764793352
],
"CN(C)C": [
456.9748229980469,
11.612632075138391
],
"CO": [
488.7922668457031,
8.346162923565135
],
"COC(C)(C)OC": [
530.7391967773438,
8.897826017551125
],
"Cc1ccc2ccccc2c1": [
769.5571899414062,
5.642901425086894
],
"ClC(Cl)(Cl)Cl": [
550.0157470703125,
11.324712629960851
],
"C=CCCC": [
467.8128967285156,
3.083156839818694
],
"O=C(/C=C(\\O)C(F)(F)F)C(F)(F)F": [
531.1239013671875,
15.01122038608417
],
"Fc1c(Cl)c(F)c(Cl)c(F)c1Cl": [
656.8403930664062,
12.087495267903433
],
"CC1=CC=NC(C)=C1": [
648.6566772460938,
3.2512472799839456
],
"C/C=C\\C": [
430.8949279785156,
4.890492095500231
],
"FC(F)C(F)(F)COC(F)(F)C(F)F": [
510.600830078125,
7.0806129213050015
],
"C=CCCCCCCCCCCCCC": [
705.5953979492188,
5.839464109377005
],
"CCCCCCCCCCCCC": [
676.0414428710938,
4.742155341827311
],
"C=C(C)C(=O)OC": [
569.8644409179688,
6.995330228526146
],
"COC(C)=O": [
506.65673828125,
10.162460880428553
],
"CC(=O)OC(C)(C)C": [
551.2272338867188,
7.505868697976694
],
"Clc1ccccc1Cl": [
672.783935546875,
6.790271987002344
],
"FC(F)(Cl)Cl": [
378.2853088378906,
4.843762940368616
],
"COC(=O)CCCCCCCCC(=O)OC": [
741.519775390625,
3.4539705996215346
],
"CCCCCCCCCC(C)=O": [
689.0579833984375,
4.947814367967658
],
"C1=Cc2ccccc2C=N1": [
777.7084350585938,
7.8112986610550434
],
"BrBr": [
516.2344970703125,
14.617359395436944
],
"CCCCCCC(=O)CCC": [
663.6725463867188,
3.766720082052052
],
"CCF": [
362.5359191894531,
7.5380334138218315
],
"FC(F)=CCl": [
411.5633850097656,
14.328658850472422
],
"CCCCCCCCCCC": [
640.0776977539062,
4.801245660390705
],
"CCCCC1CCCC1": [
630.1429443359375,
3.2440007643401625
],
"SC1CCCC1": [
641.55517578125,
5.863817428424955
],
"CCCCCCCCCCCCCCCC1CCCC1": [
776.4298706054688,
6.767027287110687
],
"Cc1c(C)c(C)c(C)c(C)c1C": [
730.6809692382812,
13.652524832617493
],
"CCCCCCCCCCCCCc1ccccc1": [
782.5402221679688,
5.356946697197855
],
"CCCCCCCCCCC(C)=O": [
703.9205322265625,
5.106178958895616
],
"CCCCOC(=O)c1ccccc1": [
723.5333251953125,
2.975639531244524
],
"C=CCC(=O)O": [
633.0518798828125,
6.53851730239112
],
"CCC=C(C)C": [
511.30218505859375,
4.7389758907025685
],
"O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F": [
433.99578857421875,
4.982452034568414
],
"CC(C)C(=O)C(C)C": [
580.4819946289062,
3.6599507622933016
],
"Fc1ccc(Cl)cc1F": [
608.5918579101562,
4.6974236160283915
],
"Cc1ccc(C)c(C)c1": [
649.6653442382812,
3.7873023406881843
],
"OC1CCCC1": [
628.8775024414062,
7.24520955557935
],
"[O]O[O]": [
480.0809020996094,
26.693715813364836
],
"CCS": [
512.38330078125,
10.895547365080565
],
"CN(C)c1ccccc1": [
671.089111328125,
11.030436676098034
],
"CCc1cccc2ccccc12": [
774.5709228515625,
3.0468799806619065
],
"CCCCCCCCCCCCCCCC(=O)OC": [
758.557861328125,
5.794072956638411
],
"O=C1CCCO1": [
646.7982177734375,
14.361042178515346
],
"Clc1ccc(Cl)cc1": [
671.5335083007812,
6.389456894472242
],
"CCCCCCCCCCc1ccccc1": [
750.5155029296875,
4.681465723444708
],
"c1ccc2ccccc2c1": [
754.0509643554688,
5.435115717146546
],
"CCCCOC(=O)CC": [
592.9241333007812,
2.9933501112204977
],
"Brc1ccccc1": [
658.29541015625,
4.219758756356314
],
"COC(=O)c1cccc(C(=O)OC)c1": [
769.7688598632812,
12.25796491089277
],
"O=Cc1ccccc1O": [
756.6126098632812,
12.190712139448152
],
"CCCOC(=O)C(C)C": [
581.1238403320312,
3.051277357041836
],
"FC(F)=C(F)Cl": [
376.2894287109375,
13.792514828965068
],
"NCCCCCCCCCCCCN": [
759.6854858398438,
5.827547749960796
],
"CCCO": [
540.028564453125,
5.289448984349147
],
"ClCl": [
370.3553771972656,
16.330806696079673
],
"O=C(O)CCCCCc1ccccc1": [
804.15576171875,
8.04616475553252
],
"CSC(C)(C)C": [
564.7340698242188,
3.781238245763816
],
"CCC(C)(C)S": [
561.9007568359375,
9.475824700677768
],
"O=C(O)CCC(=O)O": [
791.80908203125,
18.9502563469857
],
"Fc1cc(F)c(F)c(F)c1F": [
534.8260498046875,
4.9781863042199985
],
"CCCCCCCCOC=O": [
648.9703369140625,
5.865436674612575
],
"COC(=O)C(C)C": [
548.859619140625,
3.1435125559940937
],
"C1CCC(SC2CCCCC2)CC1": [
816.692138671875,
17.627453086692842
],
"Cc1ccccc1O": [
694.035400390625,
3.610974050369114
],
"Cc1ccccc1": [
593.157470703125,
3.546087716072798
],
"Cc1ccc(C)c(O)c1": [
711.2276000976562,
4.429279000493698
],
"CC(C)Cc1ccccc1": [
651.1542358398438,
5.057931486200542
],
"Cc1ccc(C(C)C)c(O)c1": [
719.204345703125,
6.245780809242278
],
"CCCCCCCCCCCCCCCCC(=O)O": [
802.4312133789062,
5.729577970090323
],
"C#CC": [
409.1570129394531,
9.600488705392928
],
"COC(=O)CCCCCCC(=O)OC": [
722.1322021484375,
2.8214624809008093
],
"BrP(Br)Br": [
705.8555908203125,
20.29413095086813
],
"CCC/C=C/CCC": [
565.5484008789062,
4.094329608948901
],
"FC1(F)C(Cl)C(F)(F)C1(F)F": [
474.1280212402344,
7.500900456532836
],
"O=C(Cl)Cl": [
459.8669128417969,
10.680878963256255
],
"CCCCCCCCCCCCCCCCCCCCO": [
797.1295166015625,
5.773108924510889
],
"CCCCCOC(C)=O": [
599.537353515625,
4.778911312753335
],
"C1=CCCC1": [
507.5508117675781,
4.615323964720592
],
"ClP(Cl)Cl": [
558.66015625,
9.894013877948746
],
"CC(=O)CCC(C)C": [
601.2813110351562,
4.177589341043495
],
"CCCCCC(=O)OC": [
609.12939453125,
3.149315752419643
],
"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC": null,
"O=C(O)CCCCC(=O)O": [
833.49560546875,
9.054618834648283
],
"CCCCCC(C)=O": [
612.5029907226562,
3.48430104742758
],
"FC1(F)OC(F)(F)C1(F)F": [
360.75006103515625,
2.1465252451505514
],
"C=CCCCCCCCCCC": [
658.0778198242188,
4.8286084875045345
],
"CI": [
543.97607421875,
14.995134038887919
],
"CCCC#N": [
578.0924682617188,
9.943529540747404
],
"C[NH]c1ccccc1": [
689.947021484375,
6.143776277969592
],
"O=C=Nc1ccccc1": [
669.0651245117188,
8.595042538633571
],
"CC(C)CCC(C)C": [
552.2847900390625,
4.54199273696635
],
"CCCCCCc1ccccc1": [
697.6512451171875,
3.8798052199045197
],
"F/C=C\\C(F)(F)F": [
397.4051208496094,
7.072292094258592
],
"Fc1cccc(F)c1F": [
558.6045532226562,
3.7175064072711397
],
"FC(F)(F)Br": [
344.28857421875,
5.671615020269528
],
"FCC(F)(F)C(F)F": [
443.12530517578125,
1.5087312390690204
],
"[N]N=O": [
330.1762390136719,
17.365525355264545
],
"c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1": [
981.8673706054688,
4.352596782846376
],
"Cc1ccc(C)c(C)c1C": [
685.5255126953125,
5.651426502945833
],
"CCCCCCCCCCCCCCCCCC(=O)O": [
811.059326171875,
5.689370080647059
],
"Cc1cccc(O)c1": [
706.6699829101562,
4.531713176541962
],
"C=CCCC(=O)O": [
659.7619018554688,
6.370389761980624
],
"Cc1cccc(C(=O)O)c1": [
769.2262573242188,
3.2318689841451125
],
"CCCCCCCCCCCCCCCCCCCCCCCCCCCC": null,
"CCCCCCCCSCCCCCCCC": [
770.86962890625,
5.076177626168356
],
"Cc1ccc(Cl)cc1": [
644.8519287109375,
6.500790741178207
],
"CCCCCCN": [
594.2363891601562,
4.98665473439265
],
"CCCCO": [
564.1646118164062,
3.3773250832920896
],
"C=CCCCCCCCCCCCCCCC": [
731.933837890625,
7.023646890977398
],
"CCCCCCCO": [
632.6415405273438,
2.7908583689201625
],
"CCOC(=O)c1ccccc1C(=O)OCC": [
767.616455078125,
4.149233583710156
],
"CCCBr": [
543.3466186523438,
4.6459611876728015
],
"C=CCCCCCC": [
568.5670776367188,
4.279162232903764
],
"Cl/C=C/Cl": [
525.9337158203125,
3.2509726184909233
],
"COC(C)C": [
462.38043212890625,
4.547714153281413
],
"C1CC[NH]CC1": [
600.117919921875,
4.551604891903699
],
"CC(C)C1CCCCC1": [
634.0182495117188,
4.639165061027743
],
"C=CCCCCCCCCCCCCCCCC": [
743.58447265625,
7.360567382648588
],
"O=C(C(F)(F)F)C(F)(F)Cl": [
410.5331115722656,
5.245002890545875
],
"CCO": [
510.6781005859375,
6.3448484372301035
],
"CCCCC(=O)C(C)C": [
613.970947265625,
2.6546890994417485
],
"Cc1ccccc1N(C)C": [
681.8770141601562,
13.148020538538695
],
"CCCCCC1CCCC1": [
649.8367919921875,
2.779847774093505
],
"CC(C)OC=O": [
520.7079467773438,
6.703681610310451
],
"FC(F)(F)CC(F)(F)F": [
395.4335632324219,
3.8344715127069504
],
"C[NH]C": [
433.52362060546875,
4.734266154193319
],
"CC1=CC=NC=C1C": [
670.9246215820312,
8.164136354718357
],
"CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F": [
578.7513427734375,
5.559700335315429
],
"C/C=C/CC": [
472.54498291015625,
3.265511127498467
],
"CCCCCCCCCCCCCCCCCCCCCCO": [
815.9837036132812,
6.253934086794034
],
"CCCCCCCCCCC(=O)O": [
734.9036865234375,
4.840509288753383
],
"C=C(C)[C@H]1CC=C(C)CC1": [
653.0571899414062,
4.407816309155897
],
"CC(C)C": [
407.5563659667969,
4.797108384654858
],
"N#CC(F)(F)F": [
317.2001953125,
8.916374544464052
],
"O=C1OC=CC1(O)O": [
755.3326416015625,
24.28486949440092
],
"FC(F)(F)C(F)(F)CCl": [
448.58660888671875,
4.070949672679417
],
"CCCCC1CCCCC1": [
659.19189453125,
2.097918538360391
],
"CCc1ccccc1C": [
645.4154663085938,
4.733715235497803
],
"CCC(C)(C)C(C)(C)C": [
596.6439208984375,
8.605469702184202
],
"Fc1cc(F)c(F)c(F)c1": [
539.1234130859375,
4.005291413925589
],
"OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F": [
587.637939453125,
8.956505839852618
],
"OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F": [
524.8233642578125,
4.03081678158138
],
"CCCCCCCCCCC(=O)CC": [
712.3410034179688,
3.362630992610939
],
"C[C@H]1CC[C@@H](C)C1": [
553.4489135742188,
4.985975760011934
],
"CCCCCCOC(C)=O": [
622.2598266601562,
4.971450814534911
],
"CC(C)CC(C)C": [
524.076904296875,
4.64470616217237
],
"CCOC(=O)CC(C)C": [
580.3402709960938,
3.0926345562329516
],
"CC=O": [
457.46881103515625,
5.288575333412737
],
"Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F": [
649.7496337890625,
9.334016393385829
],
"CC(CO)CO": [
698.5750122070312,
6.117923789871857
],
"c1ccc2c(c1)oc1ccccc12": [
832.6192016601562,
4.254426741437055
],
"O=S(=O)(Cl)Cl": [
568.1187744140625,
32.7111793198064
],
"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F": [
417.5784912109375,
5.660665660793893
],
"CCCCCCCCCCCCCCCCCCCC": [
764.465087890625,
6.615216673915275
],
"Cc1cc(C)cc(C)c1": [
643.2069702148438,
6.574453876502813
],
"CCCCS": [
574.1129760742188,
3.865881059044041
],
"CSSC": [
616.462890625,
7.294707665573806
],
"CCCCCCC=O": [
611.14013671875,
4.592734702494927
],
"FC(F)(F)F": [
226.79022216796875,
5.601616830676795
],
"O=C(O)CCCCCCCCCCC(=O)O": [
860.0300903320312,
5.578143545403146
],
"COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F": [
554.0328369140625,
6.4557989147352055
],
"CCCCCc1ccccc1": [
679.9979248046875,
3.8462059612432498
],
"CCCCC(=O)CC": [
605.5997314453125,
2.3672515585250222
],
"CC(C)CCCl": [
551.4794921875,
3.7134481191542004
],
"CCC(C)(CC)CC": [
571.6697998046875,
3.056198923983611
],
"CC(C)CBr": [
560.33251953125,
5.062859435980209
],
"Cc1ccc2ccc(C)cc2c1": [
779.3653564453125,
3.961976678138599
],
"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F": [
496.0986633300781,
6.367301665223204
],
"C=C(C)CCC": [
507.6091613769531,
2.915110481127631
],
"C/C=C/C": [
430.8949279785156,
4.890492095500231
],
"O=C(O)C(Cl)Cl": [
689.6366577148438,
5.21901556499768
],
"C/C=C(/C)C(=O)O": [
656.181640625,
6.133681420916692
],
"FC(F)C(F)(F)C(F)(F)C(F)F": [
453.5322265625,
6.590318819009699
],
"CN(CCO)CCO": [
734.3657836914062,
7.332129446277396
],
"FC(F)(Cl)C(F)(Cl)Cl": [
484.16143798828125,
2.4000108756124976
],
"c1ccc2c(c1)CCCC2": [
717.2471313476562,
6.71274364440702
],
"CCCCCCCCCCCCCCCCCCCCCCCC": [
797.78125,
13.666742604020984
],
"CCCC(=O)OCC": [
567.2816772460938,
2.874726066323929
],
"CCCCC(=O)CCC": [
624.703125,
3.1809349350887355
],
"CCOc1ccccc1": [
644.0361328125,
6.02215130194556
],
"O=C(O)C(F)(F)F": [
487.00921630859375,
8.752695443136618
],
"CN1CCCC1=O": [
711.7776489257812,
10.483284652791918
],
"FC1(F)OC(F)(F)C(F)(F)C1(F)F": [
395.96234130859375,
3.25743344668299
],
"Cc1ccc(F)cc1": [
591.988037109375,
4.217274635634386
],
"CBr": [
468.09869384765625,
7.151876508509741
],
"C1CCC1": [
461.6821594238281,
4.626120136086829
],
"CCC(C)(C)OC": [
525.1045532226562,
3.4607515670266005
],
"FC1(F)OC(F)(F)C(F)(F)O1": [
371.69757080078125,
8.873239325992763
],
"FC(F)=C(F)C(F)=C(F)F": [
399.645751953125,
16.785745062511417
],
"CCCCCCCC(C)C": [
608.9703979492188,
4.491117529696785
],
"FC(F)(Cl)Br": [
425.3637390136719,
3.7585931337066
],
"CCCCCCC1CCCCC1": [
689.7403564453125,
3.742293759295717
],
"CC(C)(C)c1ccc(C(C)(C)C)cc1": [
693.30908203125,
5.042017076699995
],
"C#CCC": [
451.57586669921875,
9.952392909014598
],
"O=C(O)CCCC(=O)O": [
821.8070068359375,
11.04357574789785
],
"NCCCCCCN": [
678.4889526367188,
6.220598519123159
],
"CCC(=O)O": [
609.2776489257812,
6.723174797231332
],
"CCSC(C)=O": [
601.8558959960938,
12.902140857279301
],
"CC(C)C(C)(C)C": [
528.2413940429688,
2.8310584792797457
],
"C=CCC(C)(C)C": [
517.3201293945312,
5.8302365204226225
],
"FC(Cl)(Cl)Cl": [
465.6755676269531,
6.59085537631996
],
"ClP(Cl)(Cl)(Cl)Cl": [
639.9979858398438,
5.647286833645777
],
"[S][C]=S": [
536.5869750976562,
10.005872314143927
],
"C1=CON=C1": [
578.6721801757812,
6.767983914939687
],
"FC(F)=C(F)F": [
302.7207946777344,
11.457363958442585
],
"CC/C=C\\C(=O)O": [
651.3740844726562,
3.1836963103315794
],
"C1CC12CC2": [
510.3160705566406,
16.96373209282756
],
"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F": [
446.8170471191406,
4.317616437636316
],
"CCCCCC(C)C": [
560.1429443359375,
4.528820554194972
],
"CC(C)Br": [
523.8306274414062,
5.288463234822266
],
"CC(Cl)Cl": [
528.8492431640625,
8.189358936501668
],
"Nc1ccccc1": [
697.7504272460938,
4.46990496581886
],
"O=C=O": [
298.0250244140625,
10.121143972901628
],
"CC(=O)O": [
598.0578002929688,
8.291359877428041
],
"OO": [
698.7528686523438,
39.382981048412624
],
"ClC(Cl)=C(Cl)C(Cl)(Cl)Cl": [
691.3743286132812,
12.133237077798695
],
"CC1=CC=c2ccccc2=N1": [
777.0070190429688,
2.4088126096013003
],
"CCCCCCCCCCC(=O)CCC": [
722.6748657226562,
3.4335698529379446
],
"OCCOCCOCCO": [
759.5906982421875,
6.531118396492675
],
"ClC(Cl)C(Cl)Cl": [
642.965087890625,
9.094000944439323
],
"CCCCCCOC=O": [
607.9288330078125,
4.219837345047854
],
"Oc1ccccc1": [
687.7583618164062,
4.416447102767416
],
"Cc1ccccc1C": [
626.565673828125,
3.899003998427652
],
"CCCCCOC": [
542.69921875,
1.5787520677899012
],
"Cc1cccc(C)c1O": [
702.3289184570312,
6.04235896778293
],
"N[NH]c1ccccc1": [
766.02197265625,
8.114485056614503
],
"CC1=Nc2ccc(C)cc2C=C1": [
785.5039672851562,
3.7399329071305694
],
"CCCCCCOCCCCCC": [
659.5525512695312,
3.490472453814
],
"CCC(=O)OC(C)C": [
555.0286254882812,
2.6014299022196794
],
"CCCC(C)CCC": [
563.5982055664062,
3.558724937243387
],
"CCOC(=O)CCCCC(=O)OCC": [
694.7042236328125,
3.0265332886367107
],
"CCOC(C)(C)CC": [
543.5204467773438,
2.591613695933484
],
"CC1=CC=CN=C1": [
638.0200805664062,
5.035351000376977
],
"C=CC(=O)OC": [
537.2188720703125,
3.8504521441506223
],
"CCSC": [
534.8928833007812,
3.799364308593795
],
"CCCCCCCCC(=O)O": [
710.4404296875,
3.862103216866963
],
"C1=Cc2cccc3cccc1c23": [
804.7822875976562,
11.545483822664247
],
"O": [
555.880615234375,
33.34383663736284
],
"OCC(O)CO": [
816.95458984375,
6.22838238993194
],
"C[C@H](N)C(=O)O": [
719.3508911132812,
13.133407031185925
],
"C[N+](C)(C)C": [
471.45172119140625,
10.983526806868614
],
"[O-][N+](=O)c1ccccc1": [
718.41650390625,
8.69472012656741
],
"CC(=O)[O-].[Na+]": [
674.0951538085938,
29.863329389207067
],
"CCCCCCCCCCCCCCCCCCCCCCC": [
789.6646118164062,
11.483295833086595
],
"c1ccc2cc3ccccc3cc2c1": [
882.666748046875,
6.172014750656672
],
"FC(F)(F)C(F)(F)C(F)(F)F": [
340.9513244628906,
5.934467864264734
],
"CC(C)Cc1ccc(cc1)C(C)C(=O)O": [
784.75146484375,
11.007347557879985
],
"C1CC2CCC1C2": [
600.2451171875,
12.269519443186
],
"N#Cc1ccccc1": [
697.0046997070312,
6.647928319182247
],
"C=CC=C": [
424.94561767578125,
6.989785935962574
],
"CS(C)=O": [
670.8241577148438,
20.642937084548176
],
"[2H]C([2H])([2H])O": [
565.7244262695312,
31.497923110537233
]
}