subset int64 | SMILES string | lambda float64 | t12 float64 | logt12 float64 | solvent string |
|---|---|---|---|---|---|
4 | C1CCN(C1)c2cc(ccc2N=Nc3ccc(cc3N4CCCCC4)OC)OC | 488 | 1.224 | 0.087781 | acetonitrile |
4 | c1cc(ccc1N=Nc2nccs2)N(C)C | 484 | 1.8 | 0.255273 | acetonitrile |
5 | FC(F)(F)c1c(cccc1)N=Nc2c([nH]nc2C)C | 335 | 2.112805 | 0.324859 | acetonitrile |
5 | N(C(=O)C)c1cc(ccc1)N=Nc2c(C)n[nH]c2C | 329 | 12.738971 | 1.105134 | acetonitrile |
4 | c1cc(ccc1N=Nc2c(N3CCCC3)cc(OC)cc2)OC | 340 | 15.192 | 1.181615 | acetonitrile |
5 | c1cc(ccc1N=Nc2c(n[nH]c2C)C)C(=O)O | 342 | 15.714286 | 1.196295 | acetonitrile |
5 | O=C(O)c1cccc(c1)N=Nc2c(C)n[nH]c2C | 332 | 22.796053 | 1.35786 | acetonitrile |
4 | c1cnc(N=Nc2ccccc2N)s1 | 482 | 45 | 1.653213 | acetonitrile |
5 | c1(ccccc1N=Nc2c(C)[nH]nc2C)Br | 340 | 161.538462 | 2.208276 | acetonitrile |
5 | c1c(Cl)c(ccc1)N=Nc2c(C)[nH]nc2C | 339 | 171.960298 | 2.235428 | acetonitrile |
5 | c1(c(c(C)[nH]n1)N=Nc2cccc(c2)O)C | 330 | 240.625 | 2.381341 | acetonitrile |
4 | C1CCN(C1)c2c(N=Nc3ccc(OC)cc3F)ccc(OC)c2 | 344 | 255.6 | 2.407561 | acetonitrile |
5 | c1(c(c(C)[nH]n1)N=Nc2cc(C)ccc2)C | 331 | 348.241206 | 2.54188 | acetonitrile |
5 | c1cc(ccc1F)N=Nc2c(n[nH]c2C)C | 330 | 427.777778 | 2.631218 | acetonitrile |
5 | c1cc(ccc1C)N=Nc2c(n[nH]c2C)C | 335 | 477.931035 | 2.679365 | acetonitrile |
5 | c1cc(ccc1NC(C)=O)N=Nc2c(n[nH]c2C)C | 350 | 481.25 | 2.682371 | acetonitrile |
4 | c1cc(ccc1C#N)N=Nc2ccc(s2)OC | 414 | 576 | 2.760422 | acetonitrile |
4 | c1(c(c(C)[nH]n1)N=Nc2cccc(Br)c2)C | 335 | 720 | 2.857332 | acetonitrile |
4 | c1cc(ccc1)N=Nc2c(C)n(C)c(c2C)C | 345 | 900 | 2.954243 | acetonitrile |
4 | c1cc(ccc1N=Nc2nccs2)OC | 384 | 900 | 2.954243 | acetonitrile |
4 | FC(F)(F)c1ccc(cc1)N=Nc2c(n[nH]c2C)C | 334 | 1,404 | 3.147367 | acetonitrile |
4 | c1cc(ccc1OC)N=Nc2sccc2 | 375 | 1,778.4 | 3.250029 | acetonitrile |
4 | c1ccccc1N=Nc2sc(cc2)C#N | 364 | 2,534.4 | 3.403875 | acetonitrile |
4 | c1c(cccc1Cl)N=Nc2c(C)n[nH]c2C | 336 | 3,636 | 3.560624 | acetonitrile |
4 | c1cc(ccc1N=Nc2nccs2)C#N | 371 | 6,120 | 3.786751 | acetonitrile |
4 | c1cc(ccc1)N=Nc2nccs2 | 364 | 10,080 | 4.003461 | acetonitrile |
5 | c1cc(ccc1)N=Nc2n(C)ccc2 | 385 | 10,661.53846 | 4.02782 | acetonitrile |
4 | c1cc(ccc1C#N)N=Nc2sc(C)cc2 | 386 | 12,708 | 4.104077 | acetonitrile |
4 | c1cnc(N=Nc2c(cccc2)I)s1 | 372 | 12,960 | 4.112605 | acetonitrile |
4 | c1(c(c(C)[nH]n1)N=Nc2cc(OC)ccc2)C | 330 | 14,004 | 4.146252 | acetonitrile |
5 | c1cccc(N=Nc2c(C)[nH]nc2C)c1F | 334 | 15,230.76923 | 4.182722 | acetonitrile |
4 | FC(F)(F)c1cc(ccc1)N=Nc2c(n[nH]c2C)C | 332 | 15,696 | 4.195789 | acetonitrile |
5 | Fc1c(F)c(c(F)c(F)c1N=Nc2c(F)c(F)c(c(F)c2F)F)F | 310 | 16,902.43902 | 4.227949 | acetonitrile |
4 | c1cnc(N=Nc2c(cccc2)F)s1 | 369 | 19,800 | 4.296665 | acetonitrile |
4 | c1cc(ccc1C#N)N=Nc2sccc2 | 371 | 22,860 | 4.359076 | acetonitrile |
4 | c1cnc(N=Nc2ccccc2Cl)s1 | 371 | 23,760 | 4.375846 | acetonitrile |
4 | c1ccsc1N=Nc2cc(OC)ccc2 | 364 | 25,164 | 4.40078 | acetonitrile |
5 | Fc1cc(cc(F)c1N=Nc2ccccc2)C(=O)OCC | 316 | 25,194.64957 | 4.401308 | acetonitrile |
4 | c1ccccc1N=Nc2sccc2 | 359 | 25,416 | 4.405107 | acetonitrile |
4 | c1cnc(N=Nc2c(cccc2)Br)s1 | 371 | 25,920 | 4.413635 | acetonitrile |
4 | FC(F)(F)c1ccc(cc1)N=Nc2sc(C)cc2 | 375 | 28,764 | 4.458849 | acetonitrile |
5 | Fc1cc(cc(F)c1N=Nc2ccc(cc2)C(OCC)=O)C(=O)OCC | 320 | 28,793.89719 | 4.4593 | acetonitrile |
4 | c1ccccc1N=Nc2c(n[nH]c2C)C | 330 | 31,644 | 4.500291 | acetonitrile |
4 | c1cc(ccc1)N=Nc2n(ccn2)C | 363 | 32,400 | 4.510545 | acetonitrile |
5 | c1c(ccc2CCc3ccc(cc3N=Nc12)CCN)CCN | null | 36,352.28671 | 4.560532 | acetonitrile |
5 | CC(C)(C)OCc1ccc2c(N=Nc3c(CC2)ccc(COC(C)(C)C)c3)c1 | null | 36,712.19756 | 4.56481 | acetonitrile |
5 | c1(c(cccc1)F)N=Nc2c(cccc2)F | 325 | 39,591.6292 | 4.597603 | acetonitrile |
5 | c1(CN=[N+]=[N-])cc2N=Nc3cc(CN=[N+]=[N-])ccc3CCc2cc1 | null | 40,311.43932 | 4.605428 | acetonitrile |
5 | c12ccc(cc1N=Nc3c(ccc(c3)CO)CC2)CO | null | 41,031.28858 | 4.613115 | acetonitrile |
4 | c1cc(ccc1)N=Nc2c(C)cnn2C | 340 | 43,200 | 4.635484 | acetonitrile |
5 | N1=Nc2cc(ccc2CCc3c1cc(cc3)C=C)C=C | null | 47,149.97775 | 4.673481 | acetonitrile |
5 | C(N=[N+]=[N-])Cc1cc2N=Nc3cc(ccc3CCc2cc1)CCN=[N+]=[N-] | null | 50,389.29915 | 4.702338 | acetonitrile |
4 | FC(F)(F)c1ccc(cc1)N=Nc2sccc2 | 357 | 51,480 | 4.711639 | acetonitrile |
5 | c1(cc(cc(F)c1N=Nc2c(cc(cc2F)C(OCC)=O)F)C(OCC)=O)F | 314 | 53,988.52919 | 4.732301 | acetonitrile |
5 | c12c(CCc3c(N=N1)cccc3)cccc2 | null | 55,068.31093 | 4.740902 | acetonitrile |
5 | CC(C)(C)OCCc1cc2N=Nc3cc(CCOC(C)(C)C)ccc3CCc2cc1 | null | 57,227.79636 | 4.757607 | acetonitrile |
5 | c1(CCO)ccc2c(c1)N=Nc3cc(CCO)ccc3CC2 | null | 60,107.20419 | 4.778927 | acetonitrile |
4 | c1ccc(cc1C#N)N=Nc2cccs2 | 364 | 63,720 | 4.804276 | acetonitrile |
5 | c1c(N)cc2c(c1)N=Nc3ccc(N)cc3CC2 | null | 71,984.74297 | 4.85724 | acetonitrile |
5 | c1c(F)c(c(cc1F)F)N=Nc2c(cc(cc2F)F)F | 309 | 72,187.5 | 4.858462 | acetonitrile |
4 | c1cc(ccc1N=Nc2c(n[nH]c2C)C)OC | 342 | 72,684 | 4.861439 | acetonitrile |
5 | c1(F)cccc(F)c1N=Nc2ccc(cc2)C(=O)OCC | 316 | 75,583.9762 | 4.87843 | acetonitrile |
5 | c12ccc(cc1N=Nc3c(ccc(c3)N)CC2)N | null | 89,260.98857 | 4.950662 | acetonitrile |
5 | c1ccccc1N=Nc2c(F)cccc2F | 309 | 89,980.83525 | 4.95415 | acetonitrile |
5 | Fc1c(F)cc(c(F)c1N=Nc2c(F)c(F)cc(c2F)F)F | 303 | 97,179.41311 | 4.987574 | acetonitrile |
5 | Clc1cccc(Cl)c1N=Nc2c(nn(c2C)C)C | 328 | 99,712.23022 | 4.998748 | acetonitrile |
5 | Fc1cccc(F)c1N=Nc2c(F)cc(cc2F)C(OCC)=O | 310 | 107,977.0584 | 5.033331 | acetonitrile |
4 | c1cc(ccc1N=Nc2c(n[nH]c2C)C)Cl | 336 | 115,776 | 5.063619 | acetonitrile |
4 | Fc1cccc(c1)N=Nc2c(C)n[nH]c2C | 334 | 123,840 | 5.092861 | acetonitrile |
4 | c1cc(ccc1N=Nc2c(cc(OC)cc2)F)OC | 357 | 150,480 | 5.177479 | acetonitrile |
4 | c1ccccc1N=Nc2cn(cn2)C | 336 | 207,360 | 5.316725 | acetonitrile |
4 | C1CCCN1c2cc(OC)cc(F)c2N=Nc3ccc(cc3)OC | 335 | 259,200 | 5.413635 | acetonitrile |
4 | c1cc(ccc1)N=Nc2cc(n(C)c2C)C | 363 | 319,680 | 5.504715 | acetonitrile |
5 | Fc1cccc(F)c1N=Nc2c(F)cccc2F | 305 | 331,129.6251 | 5.519998 | acetonitrile |
4 | c1ccccc1N=Nc2c(C)cn(C)n2 | 325 | 501,120 | 5.699942 | acetonitrile |
4 | c1ccccc1N=Nc2n(C)cnc2 | 362 | 561,600 | 5.749427 | acetonitrile |
4 | c1ccccc1N=Nc2c(C)nn(c2C)C | 335 | 864,000 | 5.936514 | acetonitrile |
4 | c1ccccc1N=Nc2n(C)ncc2 | 341 | 950,400 | 5.977906 | acetonitrile |
4 | c1cc(ccc1OC)N=Nc2nnn(C)c2 | 349 | 1,468,800 | 6.166963 | acetonitrile |
4 | c1(F)cc(cc(F)c1N=Nc2ccc(cc2)OC)OC | 350 | 1,548,000 | 6.189771 | acetonitrile |
5 | c1cc(ccc1)N=Nc2nn(C)nn2 | 310 | 3,300,000 | 6.518514 | acetonitrile |
5 | c1cc(ccc1)CO[C@@H]2[C@H]([C@H]3[C@H](O[C@H]2Sc4ccccc4)COC(COc5c(N=Nc6ccccc6OCC(=O)O3)cccc5)=O)OCc7ccccc7 | 310 | 4,405,465.574 | 6.643992 | acetonitrile |
5 | c1ccccc1N=Nc2ccn(C)n2 | 320 | 6,300,000 | 6.799341 | acetonitrile |
5 | c1(cccc(F)c1N=Nc2c(n(nc2C)C)C)F | 328 | 8,839,285.714 | 6.946417 | acetonitrile |
5 | c1c(OC)c(c(cc1)OC)N=Nc2c(C)nn(c2C)C | 307 | 9,598,337.95 | 6.982196 | acetonitrile |
5 | c1cc(ccc1)N=Nc2cnn(C)c2 | 328 | 91,184,210.53 | 7.95992 | acetonitrile |
4 | C1CCN(C1)c2cc(ccc2N=Nc3ccc(cc3N4CCCCC4)OC)OC | 488 | 1.224 | 0.087781 | acetonitrile |
4 | c1cc(ccc1N=Nc2nccs2)N(C)C | 484 | 1.8 | 0.255273 | acetonitrile |
5 | FC(F)(F)c1c(cccc1)N=Nc2c([nH]nc2C)C | 335 | 2.112805 | 0.324859 | acetonitrile |
5 | N(C(=O)C)c1cc(ccc1)N=Nc2c(C)n[nH]c2C | 329 | 12.738971 | 1.105134 | acetonitrile |
4 | c1cc(ccc1N=Nc2c(N3CCCC3)cc(OC)cc2)OC | 340 | 15.192 | 1.181615 | acetonitrile |
5 | c1cc(ccc1N=Nc2c(n[nH]c2C)C)C(=O)O | 342 | 15.714286 | 1.196295 | acetonitrile |
5 | O=C(O)c1cccc(c1)N=Nc2c(C)n[nH]c2C | 332 | 22.796053 | 1.35786 | acetonitrile |
4 | c1cnc(N=Nc2ccccc2N)s1 | 482 | 45 | 1.653213 | acetonitrile |
5 | c1(ccccc1N=Nc2c(C)[nH]nc2C)Br | 340 | 161.538462 | 2.208276 | acetonitrile |
5 | c1c(Cl)c(ccc1)N=Nc2c(C)[nH]nc2C | 339 | 171.960298 | 2.235428 | acetonitrile |
5 | c1(c(c(C)[nH]n1)N=Nc2cccc(c2)O)C | 330 | 240.625 | 2.381341 | acetonitrile |
4 | C1CCN(C1)c2c(N=Nc3ccc(OC)cc3F)ccc(OC)c2 | 344 | 255.6 | 2.407561 | acetonitrile |
5 | c1(c(c(C)[nH]n1)N=Nc2cc(C)ccc2)C | 331 | 348.241206 | 2.54188 | acetonitrile |
5 | c1cc(ccc1F)N=Nc2c(n[nH]c2C)C | 330 | 427.777778 | 2.631218 | acetonitrile |
End of preview. Expand in Data Studio
README.md exists but content is empty.
- Downloads last month
- 499