| Unnamed: 0,POLYMER SMILES,He,H2,O2,N2,CO2,CH4 |
| 15,<polymer_spg>[*:1]C(=C([*:2])c1ccc([Si](C)(C)C)cc1)c1ccccc1;2->1,3.123231539,3.476887005,3.079181246,2.740362689,3.662757832,3.016863061 |
| 136,<polymer_spg>[*:1]CC([*:2])C(=O)OCCCCCCCCCC;2->1,1.755874856,1.967079734,1.677606953,1.278753601,2.416640507,1.679427897 |
| 206,<polymer_spg>[*:1]CO[*:2];2->1,0.374259156,0.390049572,-0.6917853645,-1.396324158,-0.0992488195,-1.381416899 |
| 37,<polymer_spg>[*:1]C(=C([*:2])c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc([Si](C)(C)C)cc1;2->1,2.6986222905000004,3.0163093805,2.657775267,2.300486448,3.278753601,2.7196663465 |
| 64,<polymer_spg>[*:1]C(C)=C([*:2])[Si](C)(C)CCCCCCCC;2->1,1.568201724,1.672097858,1.361727836,1.278753601,2.0,1.113943352 |
| 175,<polymer_spg>[*:1]CCCCCCCCCCOC(=O)O[*:2];2->1,1.239785828,1.366258627,0.491684243,-0.123832004,1.101575246,-0.029315028 |
| 255,<polymer_spg>[*:1]Oc1cc2c(cc1O[*:2])C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1c(CN)c([*:3])c([*:4])c(CN)c1O3;2->1;2->3;4->3,2.995555769666667,3.3903024644444444,2.890040419222222,2.311728272111111,3.303216407,2.485477531666666 |
| 59,<polymer_spg>[*:1]C(C)=C([*:2])[Si](C)(C)C;2->1,3.6204885019375,4.0281911035625,3.733584470875,3.444648008875,4.361736349,3.7662722065 |
| 55,<polymer_spg>[*:1]C(=O)Oc1c(C)cc(C(c2cc(C)c(OC(=O)c3ccc4c(c3)C(=O)N(c3c(C)cc(-c5cc(C)c(N6C(=O)c7ccc([*:2])cc7C6=O)c(C)c5)cc3C)C4=O)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1C;2->1,1.761998828,2.007511921,1.276461804,0.738188985,2.041392685,0.943587022 |
| 120,<polymer_spg>[*:1]CC(O)COc1ccc(C2CC(C(C)C)CCC2(C)c2ccc(O[*:2])cc2)cc1;2->1,0.624230075,0.67369204,-0.347723327,-1.025820043,0.254586378,-0.985890539 |
| 245,<polymer_spg>[*:1]Oc1c(C)cc(C(C)(C)c2cc(C)c(OC(=O)c3ccc(C([*:2])=O)cc3)c(C)c2)cc1C;2->1,1.505149978,1.60511698,0.73895005,0.116980527,1.278753601,0.162681408 |
| 78,<polymer_spg>[*:1]C=CC1CC([*:2])C([Si](C)(C)C[Si](C)(C)C)C1;2->1,1.58334988,1.86332286,1.204119983,0.568201724,2.826074803,0.929418926 |
| 60,<polymer_spg>[*:1]C(C)=C([*:2])[Si](C)(C)CC;2->1,2.868147441,3.2226152475000003,2.842870869,2.5163093805,3.5080461465,2.8519411945 |
| 263,<polymer_spg>[*:1]Oc1ccc(-c2c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c(-c3ccc4c(c3)Oc3c(C#N)c([*:2])c([*:3])c(C#N)c3O4)c(-c3ccc(C)cc3)c2-c2ccc(C)cc2)cc1O[*:4];2->1;2->3;4->3,2.591359079,2.9062237740000003,2.402140283,1.842422971,3.2087080300000004,2.1320385396666666 |
| 116,<polymer_spg>[*:1]CC(O)COc1ccc(C(C)(C)c2ccc(O[*:2])c(Cl)c2)cc1Cl;2->1,-0.395834342,-0.475016536,-1.740083458,-2.52231983,-1.1532264,-2.574062254 |
| 247,<polymer_spg>[*:1]Oc1c(C)cc(C(C)(C)c2cc(C)c(OC([*:2])=O)c(C)c2)cc1C;2->1,1.534297683,1.6745600015,0.8454597185,0.246268431,1.4403496445,0.3388960795 |
| 63,<polymer_spg>[*:1]C(C)=C([*:2])[Si](C)(C)CCCCCC;2->1,1.715527432,1.913160492,1.176091259,0.672097858,1.807020702,0.839154723 |
| 56,<polymer_spg>[*:1]C(=O)Oc1ccc(C(c2ccc(OC(=O)c3ccc4c(c3)C(=O)N(c3c(C)cc(-c5cc(C)c(N6C(=O)c7ccc([*:2])cc7C6=O)c(C)c5)cc3C)C4=O)cc2)(C(F)(F)F)C(F)(F)F)cc1;2->1,1.576830718,1.797125701,1.021189299,0.463175352,1.77815125,0.649690012 |
| 225,<polymer_spg>[*:1]Nc1ccc([*:2])cc1OCC;2->1,0.98811284,0.908485019,-0.207608311,-0.970616222,0.346352974,-1.089167504 |
| 214,<polymer_spg>[*:1]N=P(N=P(N=S([*:2])(=O)NCCCCCC)(NCCCCCC)NCCCCCC)(NCCCCCC)NCCCCCC;2->1,1.759560509,1.952203266,1.201971778,0.639782371,1.82148026,0.781742617 |
| 200,<polymer_spg>[*:1]CN1CN([*:2])Cc2cc3c(cc21)C1(CC(C)(C)c2cc([*:3])c([*:4])cc21)CC3(C)C;2->1;2->3;4->3,2.938490902,3.333352568,2.837448933,2.3489632225,3.448483451,2.630869274 |
| 230,<polymer_spg>[*:1]OC1C(COC(C)=O)OC([*:2])C(OC(C)=O)C1OC(C)=O;2->1,0.7864883346666667,0.9099209236666668,0.006811941,-0.531882275,0.7445949966666667,-0.365625072 |
| 259,<polymer_spg>[*:1]Oc1cc2c(cc1O[*:2])C1(CC2(C)C)CC(C)(C)c2cc3oc4cc5c(=O)n(-c6ccc(C(c7ccc(N8C(=O)c9cc([*:3])c([*:4])cc9C8=O)cc7)(C(F)(F)F)C(F)(F)F)cc6)c(=O)c5cc4oc3cc21;2->1;2->3;4->3,2.278753601,2.556302501,1.929418926,1.361727836,2.716003344,1.431363764 |
| 282,<polymer_spg>[*:1]Oc1ccc2c(c1)C1(CC2(C)C)CC(C)(C)c2ccc(OC([*:2])=O)cc21;2->1,1.493531252,1.652624058,0.838849091,0.249500423,1.454327576,0.367552948 |
| 68,<polymer_spg>[*:1]C(F)(F)C([*:2])(F)Cl;2->1,0.708093002625,0.612890346,-0.4053348721249999,-1.077910719875,0.0351454542499999,-1.12362231925 |
| 45,<polymer_spg>[*:1]C(=C([*:2])c1cccc(O[Si](C)(C)C(C)(C)C)c1)c1ccc(C(C)(C)C)cc1;2->1,3.204119983,3.591064607,3.322219295,3.113943352,3.857332496,3.51851394 |
| 65,<polymer_spg>[*:1]C(C)=C([*:2])[Si](C)(C)c1ccccc1;2->1,0.919078092,1.146128036,0.643452676,0.079181246,1.575187845,0.230448921 |
| 122,<polymer_spg>[*:1]CC(O)COc1ccc(Cc2ccc(O[*:2])cc2)cc1;2->1,-0.297603724,-0.364397686,-1.606001342,-2.378209227,-1.017656219,-2.421123787 |
| 333,<polymer_spg>[*:1]c1ccc2c(c1)C(=O)N(c1ccc(C(=O)Nc3ccc(C(c4ccc(NC(=O)c5ccc(N6C(=O)c7ccc(C([*:2])(C(F)(F)F)C(F)(F)F)cc7C6=O)c(C)c5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc1C)C2=O;2->1,1.406988137,1.602885575,0.785329835,0.208638413,1.531478917,0.376309238 |
| 89,<polymer_spg>[*:1]CC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc4c(c3)C(=O)N([*:2])C4=O)cc2)cc1;2->1,0.556302501,0.506864523,-0.609511355,-1.344196644,-0.13076828,-1.419708896 |
| 346,<polymer_spg>[*:1]c1ccc2c(c1)C(=O)N(c1cccc(S(=O)(=O)c3cccc(N4C(=O)c5ccc(C([*:2])(C(F)(F)F)C(F)(F)F)cc5C4=O)c3)c1)C2=O;2->1,1.272278055,1.210623482,-0.13667714,-1.096910013,0.361727836,-1.508638306 |
| 7,<polymer_spg>[*:1]C(=C([*:2])c1ccc(C(C)C)cc1)c1ccccc1;2->1,2.656669204,2.955953675,2.477121255,2.176091259,3.041392685,2.439612092 |
| 260,<polymer_spg>[*:1]Oc1cc2c(cc1O[*:2])C1(CC2(C)CC)c2cc3c(cc2C(C)(CC)C1C)Oc1c(C#N)c([*:3])c([*:4])c(C#N)c1O3;2->1;2->3;4->3,2.944482672,3.322219295,2.913813852,2.505149978,3.785329835,2.763427994 |
| 54,<polymer_spg>[*:1]C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccc(N4C(=O)c5ccc([*:2])cc5C4=O)cc3)cc2)cc1;2->1,0.531478917,0.595154507,-0.422081149,-1.09437912,0.204119983,-1.031243618 |
| 215,<polymer_spg>[*:1]N=P(N=P(N=S([*:2])(=O)NCCCCCCC)(NCCCCCCC)NCCCCCCC)(NCCCCCCC)NCCCCCCC;2->1,1.740600044,1.930851625,1.176091259,0.611966154,1.795312515,0.752222446 |
| 191,<polymer_spg>[*:1]CCc1cc(Cl)c([*:2])c(Cl)c1;2->1,0.3650859334999999,0.3824084605,-0.7424059105,-1.567704585,-0.106829947,-1.5846128635 |
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