File size: 19,225 Bytes

5c5099a

Unnamed: 0,POLYMER SMILES,log CO2 (barrer),log CH4 (barrer),log N2 (barrer),CO2_CH4,CO2_N2
569,<polymer_spg>[*:1]CC([*:2])OC(=O)c1ccccc1C;2->1,0.3483048630481606,-0.9393021596463884,-1.0660068361687576,19.39130434782609,25.9604190919674
632,<polymer_spg>[*:1]Oc1ccc(S(=O)(=O)c2ccc([*:2])cc2)cc1;2->1,0.4471580313422192,-1.0,,28.0,
320,<polymer_spg>[*:1]Oc1ccc(C2(c3ccc(Oc4ccc(C(=O)c5ccc([*:2])cc5)cc4)cc3)OC(=O)c3ccccc32)cc1;2->1,0.414973347970818,-1.0969100130080565,-0.769551078621726,32.5,15.294117647058822
312,<polymer_spg>[*:1]c1ccc(-c2ccc(Oc3ccc(C4(c5cccc(Oc6ccc(-c7ccc(N8C(=O)c9ccc(Oc%10ccc(C(C)(C)c%11ccc(Oc%12ccc%13c(c%12)C(=O)N([*:2])C%13=O)cc%11)cc%10)cc9C8=O)cc7)cc6C(F)(F)F)c5)c5ccccc5C(=O)N4c4ccccc4)cc3)c(C(F)(F)F)c2)cc1;2->1,1.2203696324513944,-0.0757207139381183,-0.0222763947111522,19.77380952380953,17.48421052631579
486,<polymer_spg>[*:1]c1c(C)cc(-c2cc(C)c(N3C(=O)c4ccc(Oc5cc(C)c(Oc6ccc7c(c6)C(=O)N([*:2])C7=O)c(C)c5C)cc4C3=O)c(C)c2)cc1C;2->1,1.591064607026499,0.0791812460476248,0.0791812460476248,32.5,32.5
879,<polymer_spg>[*:1]C(=C([*:2])c1ccc(C(C)C)cc1)c1ccccc1;2->1,3.041392685158225,,2.1760912590556813,,7.333333333333333
1022,<polymer_spg>[*:1]c1c(C)cc2c(c1C)CN1CN2Cc2c1cc(C)c(N1C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N([*:2])C5=O)(C(F)(F)F)C(F)(F)F)cc3C1=O)c2C;2->1,3.223236273102997,2.0644579892269186,2.123851640967086,14.413793103448276,12.571428571428571
478,<polymer_spg>[*:1]Oc1c(C)cc(C(C)(C)c2cc(C)c(OC(=O)c3cc(C([*:2])=O)cc(C(C)(C)C)c3)c(C)c2)cc1C;2->1,1.649334858712142,0.4101020766428606,0.4014005407815441,17.34733566705562,17.6984126984127
994,<polymer_spg>[*:1]Oc1ccc(C(C)(C)c2ccc(Oc3ccc4c(c3)C(=O)N(c3cccc(N5C(=O)c6ccc([*:2])cc6C5=O)c3)C4=O)cc2)cc1;2->1,0.1139433523068367,-1.4559319556497243,-1.2798406965940432,37.14285714285714,24.761904761904763
960,<polymer_spg>[*:1]c1ccc(-c2ccc(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(CC(C)(C)c4cc5oc6cc8c(=O)n([*:2])c(=O)c8cc6oc5cc43)CC7(C)C)cc2C(F)(F)F)c(C(F)(F)F)c1;2->1,2.6232492903979003,1.3010299956639813,1.2041199826559248,21.0,26.25
491,<polymer_spg>[*:1]Oc1c(C)cc(C(C)(C)c2cccc(C(C)(C)c3cc(C)c(Oc4ccc(S(=O)(=O)c5ccc([*:2])cc5)cc4)c(C)c3)c2)cc1C;2->1,0.8450980400142568,-0.5528419686577808,-0.5528419686577808,25.0,25.0
239,<polymer_spg>[*:1]Oc1ccc(C2(c3ccc(Oc4ccc(S(=O)(=O)c5ccc([*:2])cc5)cc4)cc3)c3ccccc3-c3ccccc32)cc1;2->1,1.1398790864012365,-0.2749054789185309,-0.3151546383555875,25.98870056497175,28.51239669421488
45,<polymer_spg>[*:1]c1ccc(C(c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N([*:2])C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1;2->1,1.7092699609758308,0.1271047983648076,0.4927603890268375,38.208955223880594,16.463022508038588
943,<polymer_spg>[*:1]O[Si](C)(C)c1ccc([Si]([*:2])(C)C)cc1;2->1,1.724275869600789,1.0791812460476249,0.5185139398778874,4.416666666666667,16.060606060606062
278,<polymer_spg>[*:1]c1ccc(Oc2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N([*:2])C6=O)cc4C3=O)cc2)cc1;2->1,,,-1.585026652029182,,
196,<polymer_spg>[*:1]c1c(C)c(C)c(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N([*:2])C5=O)cc3C2=O)c(C)c1C;2->1,,,0.4199557484897578,,
483,<polymer_spg>[*:1]c1ccc(C(c2ccc(N3C(=O)c4ccc(Oc5cc(C)c(Oc6ccc7c(c6)C(=O)N([*:2])C7=O)c(C)c5C)cc4C3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1;2->1,1.7323937598229686,0.2304489213782739,0.2787536009528289,31.764705882352946,28.42105263157895
795,<polymer_spg>[*:1]Sc1ccc([*:2])cc1;2->1,0.2041199826559248,-1.1804560644581312,-1.337242168318426,24.24242424242424,34.78260869565218
858,<polymer_spg>[*:1]C(=C([*:2])c1ccc([Si](C)(C)C)cc1)c1ccc(O[Si](C)(C)C(C)(C)C)cc1;2->1,3.57978359661681,3.041392685158225,2.591064607026499,3.4545454545454546,9.743589743589745
453,<polymer_spg>[*:1]c1c(C)cc(-c2cc(C)c(N3C(=O)c4cc5c(cc4C3=O)S(=O)(=O)c3cc4c(cc3S5(=O)=O)C(=O)N([*:2])C4=O)c(C)c2)cc1C;2->1,1.591064607026499,0.08278537031645,0.1238516409670858,32.231404958677686,29.32330827067669
1061,<polymer_spg>[*:1]c1c(C)cc(-c2cc(C)c(N3C(=O)c4cc5c(cc4C3=O)C3CC(C5=O)c4cc5c(cc4C3=O)C(=O)N([*:2])C5=O)c3ccccc23)c2ccccc12;2->1,2.7371926427047373,1.276461804173244,1.294466226161593,28.888888888888893,27.715736040609137
869,<polymer_spg>[*:1]C(=C([*:2])c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc([Si](C)(C)C)cc1;2->1,3.278753600952829,2.740362689494244,2.322219294733919,3.4545454545454546,9.047619047619047
658,<polymer_spg>[*:1]Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4cccc(C(C)(C)c5ccc([*:2])cc5)c4)cc3)cc2)cc1;2->1,0.4471580313422192,-0.9507819773298184,-0.958607314841775,25.0,25.454545454545453
661,<polymer_spg>[*:1]Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc([*:2])cc4)cc3)cc2)cc1;2->1,0.8512583487190752,-0.4907974776688971,-0.6055483191737837,21.98142414860681,28.62903225806452
484,<polymer_spg>[*:1]c1cc(C)c(C)c(N2C(=O)c3ccc(Oc4cc(C)c(Oc5ccc6c(c5)C(=O)N([*:2])C6=O)c(C)c4C)cc3C2=O)c1C;2->1,2.041392685158225,0.6020599913279624,0.5797835966168101,27.5,28.94736842105264
97,<polymer_spg>[*:1]c1c(C)c(C)c(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N([*:2])C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c(C)c1C;2->1,2.658964842664435,,1.5250448070368452,,13.611940298507465
316,<polymer_spg>[*:1]c1ccc(-c2ccc(Oc3ccc(C4(c5cccc(Oc6ccc(-c7ccc(N8C(=O)c9ccc(C(=O)c%10ccc%11c(c%10)C(=O)N([*:2])C%11=O)cc9C8=O)cc7)cc6C(F)(F)F)c5)c5ccccc5C(=O)N4c4ccccc4)cc3)c(C(F)(F)F)c2)cc1;2->1,1.2327420627207368,-0.2076083105017461,-0.0809219076239261,27.56451612903226,20.59036144578313
929,<polymer_spg>[*:1]CCOC(=O)c1ccc(C(=O)O[*:2])cc1;2->1,,0.4771212547196624,,,
533,<polymer_spg>[*:1]CC([*:2])C#N;2->1,-2.744727494896694,,-3.795880017344075,,11.249999999999998
796,<polymer_spg>[*:1]Sc1ccc([*:2])cc1;2->1,-0.2365720064370627,-1.6020599913279625,-1.6777807052660807,23.2,27.619047619047617
361,<polymer_spg>[*:1]c1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n([*:2])c(=O)c5cc4c3=O)cc2)cc1;2->1,0.5502283530550941,-1.0282604091122216,-0.8386319977650252,37.88687299893276,24.48275862068965
315,<polymer_spg>[*:1]c1ccc(Oc2ccc(-c3cccc(-c4ccc(Oc5ccc(N6C(=O)c7ccc(C(c8ccc9c(c8)C(=O)N([*:2])C9=O)(C(F)(F)F)C(F)(F)F)cc7C6=O)cc5)c(C(F)(F)F)c4)n3)cc2C(F)(F)F)cc1;2->1,1.715334683792313,0.290034611362518,0.2810333672477275,26.625641025641027,27.18324607329843
1071,<polymer_spg>[*:1]c1cc(C(c2ccc(O)c(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N([*:2])C6=O)cc4C3=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O;2->1,0.255272505103306,-1.6989700043360187,-1.2218487496163564,90.0,30.000000000000004
439,<polymer_spg>[*:1]c1c(C)cc(C)c(N2C(=O)c3ccc(Sc4ccc5c(c4)C(=O)N([*:2])C5=O)cc3C2=O)c1C;2->1,,,0.2095150145426309,,
871,<polymer_spg>[*:1]C(=C([*:2])c1ccc2c(c1)C(C)(C)c1cc([Si](C)(C)C)ccc1-2)c1ccccc1;2->1,4.2552725051033065,4.0,3.531478917042255,1.8,5.294117647058823
546,<polymer_spg>[*:1]CC([*:2])c1ccc(C[Si](C)(C)C)cc1;2->1,1.7481880270062005,0.8920946026904804,1.6532125137753435,7.17948717948718,1.2444444444444445
680,<polymer_spg>[*:1]CC[*:2];2->1,1.6848453616444126,1.1139433523068367,0.6020599913279624,3.723076923076923,12.1
270,<polymer_spg>[*:1]c1ccc(C2(c3ccc([*:2])cc3)CC3CCC2C3)cc1;2->1,0.9590413923210936,-0.3187587626244128,-0.3279021420642826,18.95833333333333,19.361702127659576
240,<polymer_spg>[*:1]c1ccc(Oc2ccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N([*:2])C6=O)cc4C3=O)cc2)cc1;2->1,-0.2254830342714504,-2.0,-1.769551078621726,59.49999999999999,34.99999999999999
733,<polymer_spg>[*:1]Nc1cccc(NC(=O)c2ccc(C(c3ccc(C([*:2])=O)cc3)(C(F)(F)F)C(F)(F)F)cc2)c1;2->1,0.9242792860618816,-0.619788758288394,-0.3979400086720376,35.0,21.0
31,<polymer_spg>[*:1]c1cccc(Oc2cccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N([*:2])C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c2)c1;2->1,0.3222192947339193,-1.494850021680094,-1.0,65.625,21.0
356,<polymer_spg>[*:1]c1ccc(Cc2ccc(-n3c(=O)c4cc5c(=O)n([*:2])c(=O)c5cc4c3=O)cc2)cc1;2->1,-0.00436480540245,-1.6516951369518391,-1.485452247339714,44.39461883408072,30.275229357798164
122,<polymer_spg>[*:1]Oc1ccc(C(C)(C)c2ccc(OC(=O)c3cccc(C([*:2])=O)c3)cc2)cc1;2->1,0.7323937598229685,-0.632644078973981,-0.6179829574251317,23.175965665236053,22.40663900414938
765,<polymer_spg>[*:1]c1ccc(C(c2ccc(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(CC(C)(C)c4cc5oc6cc8c(=O)n([*:2])c(=O)c8cc6oc5cc43)CC7(C)C)cc2)(C(F)(F)F)C(F)(F)F)cc1;2->1,2.716003343634799,1.4313637641589874,1.3617278360175928,19.25925925925926,22.60869565217392
447,<polymer_spg>[*:1]c1ccc2c(c1)C(=O)n1c-2nc2ccc(Oc3ccc4c(c3)nc3n4C(=O)c4ccc([Si]([*:2])(C)C)cc4-3)cc21;2->1,,,-0.9913998282380824,,
940,<polymer_spg>[*:1]O[Si](C)(C)CCCCCC[Si]([*:2])(C)C;2->1,3.115943176939055,2.59659709562646,2.060697840353612,3.3063291139240505,11.356521739130434
1015,<polymer_spg>[*:1]c1cc2c(cc1Br)-c1ccccc1C21c2ccccc2-c2cc(Br)c(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N([*:2])C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc21;2->1,2.7634279935629373,1.3961993470957363,1.4313637641589874,23.29317269076305,21.48148148148148
1031,<polymer_spg>[*:1]c1ccc2c(c1C)N1Cc3c(ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N([*:2])C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)c3C)N(C2)C1;2->1,2.45484486000851,0.9030899869919436,1.0791812460476249,35.625,23.75
466,<polymer_spg>[*:1]Oc1c(Br)cc(C2(c3cc(Br)c(OC(=O)c4cccc(C([*:2])=O)c4)c(Br)c3)OC(=O)c3ccccc32)cc1Br;2->1,0.9211660506377388,-0.6861327796308466,-0.549750891680639,40.48543689320388,29.574468085106385
1039,<polymer_spg>[*:1]c1ccc2c(c1)C1c3cc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N([*:2])C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)ccc3C2c2cc3ccccc3cc21;2->1,2.204119982655925,0.724275869600789,0.8864907251724818,30.18867924528302,20.77922077922078
295,<polymer_spg>[*:1]OC(=O)Oc1ccc(C(C)(c2ccccc2)c2ccc([*:2])cc2)cc1;2->1,0.9768083373380664,-0.3777859770337047,-0.4424927980943421,22.62529832935561,26.260387811634352
801,<polymer_spg>[*:1]c1ccc(-c2nc3cc(C(c4ccc5oc(-c6ccc(C([*:2])(C(F)(F)F)C(F)(F)F)cc6)nc5c4)(C(F)(F)F)C(F)(F)F)ccc3o2)cc1;2->1,3.623352681537992,2.1789769472931693,2.453318340047037,27.82119205298013,14.79225352112676
60,<polymer_spg>[*:1]c1cc2c(cc1C)-c1cc(C)c(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N([*:2])C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc1S2(=O)=O;2->1,1.7474118078864234,0.173186268412274,0.450249108319361,37.51677852348993,19.822695035460992
629,<polymer_spg>[*:1]O[Si](C)(C)c1cccc([Si]([*:2])(C)C)c1;2->1,,,1.503790683057181,,
803,<polymer_spg>[*:1]c1ccc(-c2nc3cc(C(c4ccc5oc(-c6ccc(C([*:2])(C(F)(F)F)C(F)(F)F)cc6)nc5c4)(C(F)(F)F)C(F)(F)F)ccc3o2)cc1;2->1,3.7456992266025058,2.401400540781544,2.6344772701607315,22.09523809523809,12.91879350348028
472,<polymer_spg>[*:1]Oc1c(C)cc(C(C)(C)c2cc(C)c(OC(=O)c3cccc(C([*:2])=O)c3)c(C)c2)cc1C;2->1,1.380211241711606,-0.2757241303992109,-0.1674910872937636,45.283018867924525,35.29411764705882
681,<polymer_spg>[*:1]CC[*:2];2->1,,,-0.8239087409443188,,
974,<polymer_spg>[*:1]c1c(C)cc(-c2cc(C)c(N3C(=O)c4cc5c(cc4C3=O)C3(C(C)C)c4ccccc4C5(C(C)C)c4cc5c(cc43)C(=O)N([*:2])C5=O)c3ccccc23)c2ccccc12;2->1,3.4265112613645754,2.230448921378274,2.113943352306837,15.705882352941176,20.53846153846154
892,<polymer_spg>[*:1]C(=C([*:2])c1ccc2c(c1)C(C)(C)CC2(C)C)c1ccc(C)cc1;2->1,4.227886704613674,4.004321373782642,3.612783856719736,1.6732673267326732,4.121951219512195
613,<polymer_spg>[*:1]C(F)(F)C(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)S(=O)(=O)O)C([*:2])(F)F)C(F)(F)C(F)(F)C(F)(F)F;2->1,0.3856062735983122,-0.9913998282380824,-0.585026652029182,23.82352941176471,9.346153846153848
362,<polymer_spg>[*:1]c1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n([*:2])c(=O)c5cc4c3=O)cc2)cc1;2->1,0.0569048513364725,-1.576754126063192,-1.3106911408763795,43.0188679245283,23.31288343558282
914,<polymer_spg>[*:1]C=C([*:2])C(C)(C)C;2->1,2.7481880270062,1.9294189257142929,1.6334684555795864,6.588235294117647,13.023255813953488
477,<polymer_spg>[*:1]Oc1c(C)cc(C(C)(C)c2cc(C)c(OC(=O)c3cc(C([*:2])=O)cc(C(C)(C)C)c3)c(C)c2)cc1C;2->1,1.662757831681574,0.456366033129043,0.4281347940287888,16.083916083916083,17.16417910447761
1076,<polymer_spg>[*:1]c1ccc(C(c2ccc(C3=NC4C=C(c5ccc6nc([*:2])oc6c5)C=CC4O3)cc2)(C(F)(F)F)C(F)(F)F)cc1;2->1,2.6127838567197355,1.260071387985075,,22.52747252747253,
267,<polymer_spg>[*:1]Oc1cc(C)c(C2(c3cc(C(C)C)c(Oc4ccc(C(=O)c5ccc([*:2])cc5)cc4)cc3C)OC(=O)c3ccccc32)cc1C(C)C;2->1,1.285557309007774,0.0374264979406236,-0.0301183562535,17.706422018348622,20.685959271168272
732,<polymer_spg>[*:1]Nc1ccc(C(c2ccc(NC(=O)c3cccc(C([*:2])=O)c3)cc2)(C(F)(F)F)C(F)(F)F)cc1;2->1,0.9542425094393248,-0.6989700043360187,-0.3767507096020995,45.0,21.42857142857143
500,<polymer_spg>[*:1][NH+]=C1C=CC(=[NH+]c2ccc(Nc3ccc(Nc4ccc([*:2])cc4)cc3)cc2)C=C1;[Cl-];[Cl-];2->1,-0.2620126736665692,-2.154901959985743,-2.0,78.14285714285715,54.7
183,<polymer_spg>[*:1]c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(N5C(=O)c6ccc(C(=O)c7ccc8c(c7)C(=O)N([*:2])C8=O)cc6C5=O)cc4)cc3)cc2)cc1;2->1,0.4471580313422192,,-0.958607314841775,,25.454545454545453
912,<polymer_spg>[*:1]C=C([*:2])c1cccc(O[Si](C)(C)C(C)(C)C)c1;2->1,1.7634279935629371,1.0791812460476249,0.8808135922807914,4.833333333333333,7.631578947368421
462,<polymer_spg>[*:1]Oc1c(Br)cc(C(c2cc(Br)c(OC(=O)c3cccc(C([*:2])=O)c3)c(Br)c2)(C(F)(F)F)C(F)(F)F)cc1Br;2->1,1.551449997972875,-0.2240256688706309,0.0293837776852096,59.63149078726968,33.271028037383175
859,<polymer_spg>[*:1]C(=C([*:2])c1cccc(O[Si](C)(C)C(C)(C)C)c1)c1ccc([Si](C)(C)C)cc1;2->1,3.462397997898956,3.041392685158225,2.633468455579586,2.636363636363636,6.744186046511628
204,<polymer_spg>[*:1]c1ccc(Cc2ccc(N3C(=O)c4ccc(C(=O)Oc5ccc(C(C)(C)c6ccc(OC(=O)c7ccc8c(c7)C(=O)N([*:2])C8=O)cc6)cc5)cc4C3=O)cc2)cc1;2->1,,,-1.3400837999301498,,
826,<polymer_spg>[*:1]C(C)=C([*:2])[Si](C)(C)C(C)C;2->1,3.342422680822206,2.556302500767288,2.230448921378274,6.111111111111111,12.941176470588236
1012,<polymer_spg>[*:1]c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N([*:2])C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc21;2->1,2.2600713879850747,0.8061799739838872,0.8920946026904804,28.4375,23.33333333333333
568,<polymer_spg>[*:1]CC([*:2])OC(=O)c1ccc(C)cc1;2->1,0.8280150642239769,-0.3798639450262425,-0.4698003017969178,16.139088729016787,19.85250737463127
676,<polymer_spg>[*:1]Oc1c(C)cc(-c2cc(C)c(Oc3ccc(S(=O)(=O)c4ccc([*:2])cc4)cc3)c(C)c2C)c(C)c1C;2->1,1.4065401804339552,-0.025028005701931,0.0791812460476248,27.012711864406786,21.25
416,<polymer_spg>[*:1]Oc1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc([*:2])cc4)cc3)cc2)cc1;2->1,0.6334684555795865,-0.744727494896694,-0.707743928643524,23.88888888888889,21.93877551020408
692,<polymer_spg>[*:1]CC=CC[*:2];2->1,2.1398790864012365,,0.8075350280688532,,21.49532710280374
495,<polymer_spg>[*:1]N=C1C=CC(=Nc2ccc(Nc3ccc(Nc4ccc([*:2])cc4)cc3)cc2)C=C1;2->1,-0.5361070110140927,,-2.0457574905606752,,32.333333333333336
656,<polymer_spg>[*:1]Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4cccc([*:2])c4)cc3)cc2)cc1;2->1,0.1760912590556812,-1.2924298239020635,-1.1797985405143596,29.411764705882355,22.6928895612708
482,<polymer_spg>[*:1]Oc1c(C)cc(C(c2cc(C)c(Oc3ccc(S(=O)(=O)c4ccc([*:2])cc4)cc3)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1C;2->1,1.8573324964312683,0.4771212547196624,0.6020599913279624,24.0,18.0
251,<polymer_spg>[*:1]Oc1ccc(C2(c3ccc(OC(=O)c4cc(C([*:2])=O)cc(C(C)(C)C)c4)cc3)c3ccccc3-c3ccccc32)cc1;2->1,1.5658478186735176,0.3765769570565119,0.287801729930226,15.46218487394958,18.969072164948454
704,<polymer_spg>[*:1]CC(CCl)O[*:2];2->1,,,-0.3565473235138126,,
809,<polymer_spg>[*:1]c1ccc(-c2nc3cc(C(c4ccc5oc(-c6ccc(C([*:2])(C(F)(F)F)C(F)(F)F)cc6)nc5c4)(C(F)(F)F)C(F)(F)F)ccc3o2)cc1;2->1,2.298853076409707,0.8061799739838872,1.0413926851582251,31.09375,18.09090909090909
406,<polymer_spg>[*:1]c1cc(C)c(Oc2cc(C)c([*:2])c(C)c2)c(C)c1C(=O)c1ccc([N+](=O)[O-])cc1;2->1,1.0569048513364727,-0.1191864077192086,0.1038037209559568,15.0,8.976377952755906
640,<polymer_spg>[*:1]Oc1ccc2cc(Oc3ccc(S(=O)(=O)c4ccc([*:2])cc4)cc3)ccc2c1;2->1,0.1760912590556812,-1.4365189146055892,-1.294992040666664,40.98360655737705,29.585798816568047
578,<polymer_spg>[*:1]Oc1ccc(Sc2ccc(Oc3ccc(C(=O)c4ccc5c(c4)C(C)(C4CCCCC4)CC5(c4ccc(C(=O)c5ccc([*:2])cc5)cc4)C4CCCCC4)cc3)cc2)cc1;2->1,0.7558748556724915,,-0.6989700043360187,,28.5
590,<polymer_spg>[*:1]CCOC(=O)c1cccc(C(=O)O[*:2])c1;2->1,-1.413412695328245,,,,
957,<polymer_spg>[*:1]c1c(C)cc(-c2cc(C)c(N3C(=O)c4cc5c(cc4C3=O)C3(C)CCC5(C)C4C=C5C(=O)N([*:2])C(=O)C5=CC43)c3ccccc23)c2ccccc12;2->1,3.865696059916071,2.6599162000698504,2.56702636615906,16.061269146608314,19.89159891598916
359,<polymer_spg>[*:1]c1c(C)cc(C)c(-n2c(=O)c3cc4c(=O)n([*:2])c(=O)c4cc3c2=O)c1C;2->1,,,0.926342446625655,,
587,<polymer_spg>[*:1]OC1OC(COCC)C(OC2OC(COCC)C([*:2])C(OCC)C2OCC)C(OCC)C1O;2->1,1.9030899869919435,0.8750612633917001,0.5440680443502757,10.666666666666666,22.857142857142858
331,<polymer_spg>[*:1]CC(O)COc1ccc(C(C)(C)c2ccc(O[*:2])cc2)cc1;2->1,-0.3979400086720376,-1.7212463990471711,-1.8239087409443189,21.05263157894737,26.666666666666668
330,<polymer_spg>[*:1]=CC1CC(C=[*:2])C(C(F)(F)F)(C(F)(F)F)C1(F)F;2->1,2.008600171761917,0.9795483747040952,1.0293837776852095,10.69182389937107,9.532710280373832
674,<polymer_spg>[*:1]Oc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc([*:2])cc4)cc3)cc2)cc1;2->1,0.7481880270062004,-0.5934598195660448,-0.6270879970298935,21.960784313725487,23.728813559322035
5,<polymer_spg>[*:1]Oc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(C(c5ccc(C(=O)c6ccc([*:2])cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1;2->1,1.110589710299249,-0.2676062401770314,-0.1191864077192086,23.88888888888889,16.973684210526315
1057,<polymer_spg>[*:1]c1c(C)cc(-c2cc(C)c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(C)CCC7(C)c4cc5oc6cc7c(=O)n([*:2])c(=O)c7cc6oc5cc43)c3ccccc23)c2ccccc12;2->1,3.041392685158225,1.651278013998144,1.6232492903979006,24.55357142857143,26.19047619047619
851,<polymer_spg>[*:1]C(C)=C([*:2])[Si](C)(C)C;2->1,4.431363764158987,4.176091259055681,3.8195439355418688,1.8,4.090909090909091
1049,<polymer_spg>[*:1]c1c(C)cc(-c2cc(C)c(-n3c(=O)c4cc5oc6cc7c(cc6oc5cc4c3=O)C3(C)CCC7(C)c4cc5oc6cc7c(=O)n([*:2])c(=O)c7cc6oc5cc43)c3ccccc23)c2ccccc12;2->1,3.544068044350276,2.3521825181113627,2.2329961103921536,15.555555555555555,20.46783625730994
834,<polymer_spg>[*:1]C=C([*:2])C(C)(C)C;2->1,3.133538908370217,2.204119982655925,2.0,8.5,13.6
708,<polymer_spg>[*:1]NCCCCCCNC(=O)CCCCC([*:2])=O;2->1,-0.769551078621726,,,,
175,<polymer_spg>[*:1]c1ccc(-c2ccc(Oc3ccc4c(c3)C(C)(c3ccc(Oc5ccc(-c6ccc(N7C(=O)c8ccc(Oc9ccc(C(C)(C)c%10ccc(Oc%11ccc%12c(c%11)C(=O)N([*:2])C%12=O)cc%10)cc9)cc8C7=O)cc6)cc5C(F)(F)F)cc3)CC4(C)C)c(C(F)(F)F)c2)cc1;2->1,1.5960470075454392,0.1398790864012364,0.3180633349627615,28.586956521739136,18.96634615384616
1018,<polymer_spg>[*:1]c1c(C)c2c(c(C)c1Br)N1Cc3c(C)c(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N([*:2])C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)c(Br)c(C)c3N(C2)C1;2->1,2.8208579894397,1.6434526764861874,1.6232492903979006,15.045454545454543,15.761904761904765
294,<polymer_spg>[*:1]OC(=O)Oc1ccc(C(C)(C)c2ccc([*:2])cc2)cc1;2->1,0.7781512503836436,-0.5900668766687055,-0.5391021572434522,23.346303501945524,20.761245674740486
408,<polymer_spg>[*:1]C(C)=C([*:2])c1ccccc1;2->1,2.4149733479708178,,1.3222192947339193,,12.38095238095238
754,<polymer_spg>[*:1]Cc1ccc(C[*:2])c(CC)c1;2->1,0.2764618041732441,,-1.0438315695246367,,20.9070796460177
505,<polymer_spg>[*:1]c1ccc([*:2])n1C;2->1,0.8388490907372553,-0.6575773191777937,-0.4814860601221125,31.363636363636367,20.90909090909091
142,<polymer_spg>[*:1]c1ccc(C(c2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)N([*:2])C6=O)cc4C3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1;2->1,1.2253092817258628,-0.3372421683184259,-0.1209041204999272,36.52173913043478,22.192866578599737
65,<polymer_spg>[*:1]c1ccc2c(c1)c1cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N([*:2])C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)ccc1n2CC;2->1,1.5289167002776547,0.0128372247051722,0.2430380486862944,32.81553398058252,19.31428571428572