{ "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 ] }