smiles stringlengths 3 78 | u0_atom float64 -2,191.74 -564.21 |
|---|---|
[H]C1([H])OC2([H])OC1([H])C([H])([H])C2([H])[H] | -1,532.81 |
[H]OC([H])(C([H])([H])[H])C([H])([H])C(=O)N([H])[H] | -1,564.47 |
[H]ON([H])C(=O)C1([H])C([H])([H])C1([H])[H] | -1,200.27 |
[H]C1=C([H])C2([H])N([H])C1([H])C2([H])[H] | -1,317.08 |
[H]ON([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H] | -1,525.9 |
[H]OC1(C([H])([H])OC1([H])[H])C([H])([H])N([H])[H] | -1,515.32 |
[H][C]1C([H])=C([H])[C]2N1C([H])([H])C2([H])[H] | -1,511 |
[H]C(=O)C1([H])N(C([H])([H])[H])C1([H])[H] | -1,279.99 |
[H]C([H])=NN1C([H])=C([H])C([H])=C1[H] | -1,389.88 |
[H]N([H])C([H])([H])C#CC([H])([H])OC([H])([H])[H] | -1,553.33 |
[H]C#CC([H])([H])N([H])C([H])([H])C([H])([H])O[H] | -1,465.07 |
[H]C1=NN(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,654.97 |
[H]OC([H])(C(=O)N([H])[H])C([H])=C([H])[H] | -1,413.01 |
[H]ON=C(C([H])([H])[H])C([H])([H])OC([H])([H])[H] | -1,499.97 |
[H]C1=C([H])C([H])([H])C([H])([H])OC1([H])[H] | -1,424.24 |
[H][N][C]1OC([H])=C(N1[H])C([H])([H])[H] | -1,350.31 |
[H]C#CC([H])([H])C([H])([H])C(=O)C([H])([H])[H] | -1,568.98 |
[H]C#CC([H])([H])C([H])([H])N([H])C([H])=O | -1,360.52 |
[H]C1=NOC(=C1[H])C([H])([H])C([H])([H])[H] | -1,459.17 |
[H]C([H])([H])C#CC([H])([H])N(C([H])([H])[H])C([H])([H])[H] | -1,755.53 |
[H]C1SC(=C([H])C=1C([H])([H])[H])N([H])[H] | -1,319.57 |
[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,402.97 |
[H]C([H])=C([H])C([H])([H])OC([H])([H])[H] | -1,245.18 |
[H]C([H])([H])C([H])([H])C1([H])C([H])([H])C1([H])C([H])([H])[H] | -1,750.53 |
[H]C(=O)N1C([H])([H])C1([H])[H] | -988.34 |
[H]C1=NOC([H])([H])OC1([H])C([H])([H])[H] | -1,368.22 |
[H]N([H])C([H])([H])C#CC([H])([H])C([H])([H])[H] | -1,470.05 |
[H]C(=O)C1(OC([H])([H])C1([H])[H])C([H])([H])[H] | -1,509.18 |
[H]C#CC([H])=C([H])C([H])=O | -1,126.87 |
[H]N1C(=NC([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | -1,677.9 |
[H]OC1(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])[H] | -1,849.04 |
[H]C1=C([H])C2([H])C([H])([H])C([H])(C1([H])[H])C2([H])[H] | -1,648.85 |
[H]C([H])([H])C#CC([H])([H])C([H])([H])[H] | -1,306.23 |
[H]C([H])=C([H])C([H])(N([H])[H])C([H])([H])N([H])[H] | -1,492.5 |
[H]C1=C([H])C([H])([H])C2([H])N(C1([H])[H])C2([H])[H] | -1,611.14 |
[H]OC([H])([H])C([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])[H] | -1,850.85 |
[H]N1C([H])([H])C([H])([H])C2([H])C([H])([H])C1([H])C2([H])[H] | -1,782.79 |
[H]C(=O)OC([H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,548.93 |
[H]OC([H])([H])C(=O)C1([H])C([H])([H])C1([H])[H] | -1,527.17 |
[H]C(=O)C#CC(=C([H])[H])C([H])([H])[H] | -1,422.17 |
[H]OC(=O)C([H])([H])N1C([H])([H])C1([H])[H] | -1,309.71 |
[H]C([H])=C([H])C([H])=C([H])C([H])=C([H])C([H])([H])[H] | -1,774.23 |
[H]C1=C([H])C2([H])OC2([H])C1([H])[H] | -1,273.24 |
[H]N1C(=S)N([H])C([H])(C([H])([H])[H])C1([H])[H] | -1,319.07 |
[H]C(=C([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])N([H])[H] | -1,920.45 |
[H]OC([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,992.8 |
[H]OC([H])([H])C([H])=C([H])C([H])([H])N([H])[H] | -1,424.38 |
[H]C#CC([H])(N([H])[H])C([H])([H])C([H])([H])N([H])[H] | -1,631.36 |
[H]OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])N([H])[H] | -1,866.88 |
[H]OC([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,994.91 |
[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | -1,696.13 |
[H]N=C(N([H])[H])C1([H])C([H])([H])C1([H])O[H] | -1,453.98 |
[H]N=C1N([H])C([H])([H])C(=C([H])[H])C1([H])[H] | -1,781.18 |
[H]C(=O)N([H])C([H])=NC([H])=C([H])[H] | -1,349.74 |
[H][C]([N]N([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,483.97 |
[H]C#CC([H])(C([H])([H])O[H])C([H])([H])O[H] | -1,490.92 |
[H]OC([H])([H])C([H])(C([H])([H])[H])C([H])(O[H])C([H])([H])[H] | -1,796.65 |
[H]C#CC([H])=C([H])C1([H])C([H])([H])C1([H])[H] | -1,603.11 |
[H]C([H])([H])C1([H])OC1([H])[H] | -953.49 |
[H]C1([H])OC([H])(C#N)C1([H])[H] | -1,151.67 |
[H]C([H])=C([H])C#CC([H])([H])N([H])[H] | -1,326.82 |
[H]N([H])C([H])([H])C([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,932.69 |
[H]C1=NOC2([H])C([H])([H])OC12[H] | -1,222.34 |
[H]N(C(=O)C#N)C([H])([H])C([H])([H])[H] | -1,355.27 |
[H]N([H])C([H])([H])C1([H])N([H])C1([H])C([H])([H])C([H])([H])[H] | -1,909.91 |
[H]C([H])([H])C([H])([H])C([H])([H])C1(OC1([H])[H])C([H])([H])[H] | -1,845.02 |
[H]C([H])=C1C([H])([H])OC([H])([H])C1([H])C([H])([H])[H] | -1,718.06 |
[H]N1C(=S)N2C([H])([H])C2([H])C1([H])[H] | -1,553.8 |
[H]OC1([H])C(=O)C([H])([H])C1([H])[H] | -1,228.4 |
[H]C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] | -1,774.46 |
[H]N(C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[H] | -1,563.94 |
[H]C1C(=NN([H])[H])OC([H])([H])C=1[H] | -1,430.06 |
[H]C1=C([H])C([H])([H])C([H])(OC([H])([H])[H])C1([H])[H] | -1,716.27 |
[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H] | -1,853.5 |
[H]N1C([H])([H])C1([H])C([H])([H])OC([H])([H])[H] | -1,407.21 |
[H]C#CC(=NN([H])[H])C([H])=C([H])[H] | -1,337.15 |
[H]C1=NC([H])(C(=O)N1[H])C([H])([H])[H] | -1,369.93 |
[H]N([H])C([H])([H])C#CC1([H])OC1([H])[H] | -1,412.17 |
[H]C([H])=C([H])C#CC([H])([H])C([H])([H])C([H])([H])[H] | -1,754.73 |
[H]C(=C([H])C([H])([H])N([H])C([H])([H])[H])C([H])([H])[H] | -1,618.56 |
[H][C]([N]OC([H])([H])C([H])([H])[H])C([H])([H])[H] | -1,404.28 |
[H]OC(C([H])=C([H])[H])(C([H])=C([H])[H])C([H])([H])[H] | -1,704.46 |
[H]C(OC([H])([H])[H])=C([H])C([H])([H])N([H])C([H])([H])[H] | -1,709.39 |
[H]C#CC([H])([H])C1([H])N([H])C([H])([H])C1([H])[H] | -1,915.1 |
[H]C#CC1=NOC([H])([H])C1([H])[H] | -1,274.45 |
[H][C]([N]OC([H])([H])[H])C([H])([H])C([H])=O | -1,364.25 |
[H]C(=O)N([H])N([H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,604.32 |
[H]N1C([H])([H])C1([H])C([H])([H])C#N | -1,224.46 |
[H]C(=O)C1([H])C([H])([H])C1([H])N([H])C([H])([H])[H] | -1,583.67 |
[H]C([H])([H])C(=O)C([H])(C#N)C([H])([H])[H] | -1,474.78 |
[H]C([H])([H])OC([H])([H])C#CC#N | -1,279.69 |
[H]C([H])=C([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] | -1,841.43 |
[H]OC1([H])C([H])([H])OC([H])([H])C1([H])C([H])([H])[H] | -1,661.7 |
[H]C([H])([H])C(=O)C([H])([H])C1([H])C([H])([H])C1([H])[H] | -1,721.47 |
[H]C(=O)C([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | -1,860.2 |
[H]C#CC([H])([H])C([H])=C([H])C([H])=O | -1,420.67 |
[H][C]([N]OC([H])([H])[H])C([H])([H])C([H])([H])N([H])[H] | -1,567.19 |
[H]N=C(C#CC([H])([H])[H])N([H])C([H])([H])[H] | -1,509.8 |
[H]C(=O)C([H])=C([H])C([H])=C([H])C([H])([H])[H] | -1,587.58 |
[H]N1C2([H])C([H])([H])OC([H])([H])C([H])([H])C12[H] | -1,583.2 |
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