Unnamed: 0 int64 | SMILES string | rate of thermal isomerisation from Z-E in s-1 float64 | Solvent used for thermal isomerisation rates string | Z PhotoStationaryState float64 | E PhotoStationaryState float64 | E isomer pi-pi* wavelength in nm float64 | Extinction float64 | E isomer n-pi* wavelength in nm float64 | Extinction coefficient in M-1 cm-1 float64 | Z isomer pi-pi* wavelength in nm float64 | Extinction.1 float64 | Z isomer n-pi* wavelength in nm float64 | Extinction coefficient in M-1 cm-1.1 float64 | Wiberg index float64 | E-Z irradiation wavelength in nm string | Z-E irradiation wavelength string | Irradiation solvent string | PBE0 DFT E isomer pi-pi* wavelength in nm float64 | PBE0 DFT E isomer n-pi* wavelength in nm float64 | PBE0 DFT Z isomer pi-pi* wavelength in nm float64 | PBE0 DFT Z isomer n-pi* wavelength in nm float64 | TPSSh/6-31G** DFT E isomer pi-pi* wavelength in nm float64 | TPSSh/6-31G** DFT E isomer n-pi* wavelength in nm float64 | TPSSh/6-31G** DFT Z isomer pi-pi* wavelength in nm float64 | TPSSh/6-31G** DFT Z isomer n-pi* wavelength in nm float64 | CAM-B3LYP/6-31G** DFT E isomer pi-pi* wavelength in nm float64 | CAM-B3LYP/6-31G** DFT E isomer n-pi* wavelength in nm float64 | CAM-B3LYP/6-31G** DFT Z isomer pi-pi* wavelength in nm float64 | CAM-B3LYP/6-31G** DFT Z isomer n-pi* wavelength in nm float64 | BHLYP/6-31G* DFT E isomer pi-pi* wavelength in nm float64 | BHLYP/6-31G* DFT E isomer n-pi* wavelength in nm float64 | BHLYP/6-31G* Z isomer pi-pi* wavelength in nm float64 | BHLYP/6-31G* DFT Z isomer n-pi* wavelength in nm float64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | C[N]1N=NC(=N1)N=NC2=CC=CC=C2 | 0 | MeCN | 76 | 72 | 310 | 1.67 | 442 | 0.0373 | 290 | 0.243 | 428 | 0.101 | 1.896 | 355 | 532 | MeCN | 305 | 480 | 286 | 448 | null | null | null | null | null | null | null | null | null | null | null | null |
1 | C[N]1C=NC(=N1)N=NC2=CC=CC=C2 | 0 | MeCN | 90 | 84 | 310 | 1.87 | 438 | 0.0505 | 272 | 0.489 | 434 | 0.127 | 1.899 | 355 | 532 | MeCN | 306 | 473 | 284 | 448 | null | null | null | null | null | null | null | null | null | null | null | null |
2 | C[N]1C=CC(=N1)N=NC2=CC=CC=C2 | 0 | MeCN | 98 | 97 | 320 | 1.46 | 425 | 0.0778 | 272 | 0.908 | 422 | 0.108 | 1.877 | 355 | 532 | MeCN | 311 | 454 | 285 | 445 | null | null | null | null | null | null | null | null | null | null | null | null |
3 | C[N]1C=C(C)C(=N1)N=NC2=CC=CC=C2 | 0.000002 | MeCN | 96 | 87 | 325 | 1.74 | 428 | 0.0612 | 286 | 0.515 | 438 | 0.136 | 1.874 | 355 | 532 | MeCN | 317 | 458 | 302 | 461 | null | null | null | null | null | null | null | null | null | null | null | null |
4 | C[N]1C=C(C=N1)N=NC2=CC=CC=C2 | 0 | MeCN | 98 | 70 | 328 | 1.66 | 417 | 0.064 | 275 | 0.806 | 403 | 0.0666 | 1.849 | 355 | 532 | MeCN | 318 | 447 | 278 | 409 | 328 | 455 | 295 | 410 | 305 | 427 | 256 | 401 | null | null | null | null |
5 | C[N]1N=C(C)C(=C1C)N=NC2=CC=CC=C2 | 0.000001 | MeCN | 98 | 98 | 335 | 2.27 | 425 | 0.0963 | 296 | 0.577 | 441 | 0.23 | 1.837 | 355 | 532 | MeCN | 327 | 443 | 297 | 460 | 337 | 453 | 311 | 462 | 314 | 422 | 279 | 449 | null | null | null | null |
6 | C[N]1N=CC=C1N=NC2=CC=CC=C2 | 0.000001 | MeCN | 98 | 79 | 341 | 1.62 | 425 | 0.0676 | 289 | 0.694 | 430 | 0.0873 | 1.841 | 355 | 532 | MeCN | 333 | 457 | 299 | 439 | null | null | null | null | null | null | null | null | null | null | null | null |
7 | C[N]1N=CC(=C1N=NC2=CC=CC=C2)C | 0.000016 | MeCN | 94 | 86 | 340 | 1.82 | 435 | 0.0854 | 296 | 0.553 | 451 | 0.221 | 1.825 | 355 | 532 | MeCN | 338 | 452 | 320 | 473 | null | null | null | null | null | null | null | null | null | null | null | null |
8 | CC(N(C)C(C)=C1)=C1/N=N/C2=CC=CC=C2 | 0.000002 | MeCN | 77 | 85 | 363 | 1.93 | 410 | null | 311 | 0.875 | 405 | 0.142 | 1.828 | 355 | 532 | MeCN | 359 | 437 | 285 | 401 | null | null | null | null | null | null | null | null | null | null | null | null |
9 | CC(N(C)C(C)=C1C)=C1/N=N/C2=CC=CC=C2 | 0.00076 | MeCN | 85 | 98 | 345 | 1.66 | 410 | null | 300 | 0.52 | 462 | 0.332 | 1.822 | 355 | 532 | MeCN | 344 | 441 | 340 | 468 | null | null | null | null | null | null | null | null | null | null | null | null |
10 | CN1C(/N=N/C2=CC=CC=C2)=C(C)C=C1C | 0.033 | MeCN | 85 | 98 | 394 | 2.82 | 430 | null | 346 | 0.704 | 479 | 0.608 | 1.754 | 415 | 532 | MeCN | 360 | 437 | 340 | 485 | 367 | 449 | 338 | 486 | 351 | 423 | 312 | 473 | null | null | null | null |
11 | CN1C(/N=N/C2=CC=CC=C2)=CC=C1 | 0.000065 | MeCN | 84 | 82 | 385 | 2.21 | 412 | null | 333 | 1.62 | 423 | 0.157 | 1.791 | 415 | 532 | MeCN | 351 | 440 | 325 | 422 | 359 | 449 | 338 | 425 | 340 | 421 | 306 | 410 | null | null | null | null |
12 | CN1C(/N=N/C2=CC=CC=C2)=NC=C1 | 0.000022 | MeCN | 98 | null | 363 | 1.7 | 417 | 0.126 | null | null | null | null | 1.835 | 363 | 532 | MeCN | 342 | 455 | 337 | 489 | null | null | null | null | null | null | null | null | null | null | null | null |
13 | CN(C=N1)C=C1/N=N/C2=CC=CC=C2 | 0.000003 | MeCN | 95 | null | 336 | 1.48 | 450 | null | null | null | null | null | 1.853 | 365 | 532 | MeCN | 329 | 460 | 282 | 432 | null | null | null | null | null | null | null | null | null | null | null | null |
14 | CN1C(/N=N/C2=CC=CC=C2)=CN=C1 | 0.000001 | MeCN | 98 | 45 | 362 | 2.58 | null | null | null | null | null | null | 1.81 | 365 | 455 | MeCN | 343 | 438 | 301 | 426 | null | null | null | null | null | null | null | null | null | null | null | null |
15 | NC(C=C1)=CC=C1N=NC2=NNC=C2 | null | null | null | null | 391 | null | null | null | null | null | 452 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
16 | COC(C=C1)=CC=C1N=NC2=NNC=C2 | null | null | null | null | 344 | null | null | null | null | null | 430 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
17 | CC(C=C1)=CC=C1N=NC2=NNC=C2 | null | null | null | null | 332 | null | null | null | null | null | 430 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
18 | C1(/N=N/C2=CC=NN2)=CC=NN1 | null | null | null | null | 320 | null | null | null | null | null | 430 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
19 | [H]C(C=C1)=CC=C1N=NC2=NNC=C2 | null | null | null | null | 324 | null | null | null | null | null | 423 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
20 | BrC(C=C1)=CC=C1N=NC2=NNC=C2 | null | null | null | null | 331 | null | null | null | null | null | 421 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
21 | FC1=CC=CC=C1N=NC2=NNC=C2 | null | null | null | null | 328 | null | null | null | null | null | 421 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
22 | O=C(O)C(C=C1)=CC=C1N=NC2=NNC=C2 | null | null | null | null | 328 | null | null | null | null | null | 425 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
23 | O=C(C1=CC=C(/N=N/C2=NNC=C2)C=C1)OCC | null | null | null | null | 331 | null | null | null | null | null | 422 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
24 | CC(C(C=C1)=CC=C1N=NC2=NNC=C2)=O | null | null | null | null | 322 | null | null | null | null | null | 415 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
25 | [O-][N+](C(C=C1)=CC=C1N=NC2=NNC=C2)=O | null | null | null | null | 340 | null | null | null | null | null | 418 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
26 | CN(N=C1)C=C1/N=N/C2=C(F)C=CC=C2F | 0 | DMSO/MeCN | 92 | 42 | 316 | null | 413 | null | 282 | null | 400 | null | null | UVA | 420 | MeCN | null | null | null | null | null | null | null | null | 258 | 421 | 312 | 467 | null | null | null | null |
27 | CN(N=C1C)C(C)=C1/N=N/C2=C(F)C=CC=C2F | 0 | MeCN | 93 | 77 | 328 | null | 425 | null | 297 | null | 422 | null | null | UVA | 420 | MeCN | null | null | null | null | null | null | null | null | 292 | 437 | 317 | 458 | null | null | null | null |
28 | CN(N=C1C)C(C)=C1/N=N/C2=C(Cl)C=CC=C2Cl | 0.000007 | MeCN | 80 | 85 | 328 | null | 424 | null | 299 | null | 425 | null | null | UVA | 420 | MeCN | null | null | null | null | null | null | null | null | 294 | 435 | 304 | 441 | null | null | null | null |
29 | CN(N=C1C)C(C)=C1/N=N/C2=C(OC)C=CC=C2OC | 0 | MeCN | 81 | 73 | 307 | null | 432 | null | 293 | null | 426 | null | null | UVA | 420 | MeCN | null | null | null | null | null | null | null | null | 287 | 442 | 325 | 466 | null | null | null | null |
30 | FC1=CC=CC=C1/N=N/C2=C(F)C=CC=C2 | 0.000018 | MeCN at 60C | 66 | 82 | 325 | 20,000 | 448 | 700 | 275 | null | 420 | 1,200 | null | >500 | 410 | MeCN | null | null | null | null | null | null | null | null | 346 | 500 | 322 | 466 | null | null | null | null |
31 | FC1=CC=CC(F)=C1/N=N/C2=CC=CC=C2 | 0.000008 | MeCN at 60C | 74 | 82 | 309 | 20,000 | 451 | 700 | 275 | null | 419 | 1,000 | null | >500 | 410 | MeCN | null | null | null | null | null | null | null | null | 341 | 498 | 315 | 463 | null | null | null | null |
32 | FC1=CC=CC(F)=C1/N=N/C2=C(F)C=CC=C2F | 0.000002 | MeCN at 60C | 86 | 91 | 305 | 18,000 | 456 | 1,000 | 280 | null | 414 | 1,600 | null | >500 | 410 | MeCN | null | null | null | null | null | null | null | null | 339 | 525 | 326 | 452 | null | null | null | null |
33 | FC1=CC(F)=CC(F)=C1/N=N/C(C(F)=C2)=C(F)C=C2F | 0.00001 | MeCN at 60C | 94 | 91 | 309 | 20,000 | 450 | 900 | 280 | null | 414 | 1,500 | null | >500 | 410 | MeCN | null | null | null | null | null | null | null | null | 342 | 510 | 310 | 453 | null | null | null | null |
34 | FC1=C(F)C=C(F)C(F)=C1/N=N/C2=C(F)C(F)=CC(F)=C2F | 0.000007 | MeCN at 60C | 92 | 92 | 303 | 16,000 | 456 | 700 | 280 | null | 413 | 1,200 | null | >500 | 410 | MeCN | null | null | null | null | null | null | null | null | 338 | 531 | 363 | 439 | null | null | null | null |
35 | FC1=C(F)C(F)=C(F)C(F)=C1/N=N/C2=C(F)C(F)=C(F)C(F)=C2F | 0.000041 | MeCN at 60C | 91 | 90 | 310 | 20,000 | 453 | 900 | null | null | 413 | 1,600 | null | >500 | 410 | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
36 | FC1=CC=CC(F)=C1/N=N/C2=CC=C(C(OCC)=O)C=C2 | 0.000009 | MeCN at 60C | 75 | 88 | 316 | 22,000 | 453 | 700 | 255 | null | 417 | 1,000 | null | >500 | 410 | MeCN | null | null | null | null | null | null | null | null | 354 | 523 | 326 | 471 | null | null | null | null |
37 | FC1=CC(C(OCC)=O)=CC(F)=C1/N=N/C2=C(F)C=C(C(OCC)=O)C=C2F | 0.000013 | MeCN at 60C | 90 | 97 | 314 | 19,000 | 469 | 1,000 | null | null | 419 | 1,700 | null | >500 | 410 | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
38 | FC1=CC(C(OCC)=O)=CC(F)=C1/N=N/C2=C(F)C=CC=C2F | 0.000006 | MeCN at 60C | 95 | 95 | 310 | 19,000 | 460 | 1,000 | 255 | null | 416 | 1,700 | null | >500 | 410 | MeCN | null | null | null | null | null | null | null | null | 353 | 542 | 336 | 460 | null | null | null | null |
39 | FC1=CC(C(OCC)=O)=CC(F)=C1/N=N/C2=CC=C(C(OCC)=O)C=C2 | 0.000024 | MeCN at 60C | 61 | 95 | 320 | 25,000 | 460 | 1,000 | 255 | null | 419 | 1,400 | null | >500 | 410 | MeCN | null | null | null | null | null | null | null | null | 363 | 535 | 325 | 475 | null | null | null | null |
40 | FC1=CC(C(OCC)=O)=CC(F)=C1/N=N/C2=CC=CC=C2 | 0.000028 | MeCN at 60C | 79 | 89 | 316 | 21,000 | 456 | 900 | 255 | null | 419 | 1,300 | null | >500 | 410 | MeCN | null | null | null | null | null | null | null | null | 350 | 508 | 320 | 468 | null | null | null | null |
41 | C12=CC=CC=C1CCC3=CC=CC=C3/N=N\2 | 0.000013 | MeCN | 100 | 87 | null | null | 486 | null | null | null | 402 | null | null | 520 | 385 | hexane | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
42 | NC1=CC(/N=N\2)=C(CCC3=C2C=C(N)C=C3)C=C1 | 0.000008 | MeCN | 100 | 30 | null | null | 487 | null | null | null | 401 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
43 | NC1=CC(CCC2=C3C=CC(N)=C2)=C(/N=N\3)C=C1 | 0.00001 | MeCN | 100 | 25 | null | null | 475 | null | null | null | 400 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
44 | OCC(C=C1)=CC2=C1CCC3=C(/N=N\2)C=C(CO)C=C3 | 0.000017 | MeCN | 100 | 83 | null | null | 485 | null | null | null | 404 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
45 | OCCC1=CC(/N=N\2)=C(CCC3=C2C=C(CCO)C=C3)C=C1 | 0.000012 | MeCN | 100 | 81 | null | null | 487 | null | null | null | 405 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
46 | [N-]=[N+]=NCC(C=C1)=CC2=C1CCC3=C(/N=N\2)C=C(CN=[N+]=[N-])C=C3 | 0.000017 | MeCN | 100 | 85 | null | null | 484 | null | null | null | 402 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
47 | [N-]=[N+]=NCCC1=CC(/N=N\2)=C(CCC3=C2C=C(CCN=[N+]=[N-])C=C3)C=C1 | 0.000014 | MeCN | 100 | 82 | null | null | 489 | null | null | null | 405 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
48 | NCC1=CC(/N=N\2)=C(CCC3=C2C=C(CN)C=C3)C=C1 | 0.000013 | MeCN | 100 | 81 | null | null | 488 | null | null | null | 405 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
49 | NCCC1=CC(/N=N\2)=C(CCC3=C2C=C(CCN)C=C3)C=C1 | 0.000019 | MeCN | 100 | 78 | null | null | 485 | null | null | null | 400 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
50 | C=CC1=CC(/N=N\2)=C(CCC3=C2C=C(C=C)C=C3)C=C1 | 0.000015 | MeCN | 100 | 74 | null | null | 484 | null | null | null | 403 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
51 | CC(C)(C)OCC1=CC(/N=N\2)=C(CCC3=C2C=C(COC(C)(C)C)C=C3)C=C1 | 0.000019 | MeCN | 100 | 82 | null | null | 487 | null | null | null | 403 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
52 | CC(OCCC1=CC=C2CCC3=CC=C(CCOC(C)(C)C)C=C3/N=N\C2=C1)(C)C | 0.000012 | MeCN | 100 | 81 | null | null | 488 | null | null | null | 405 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
53 | CC(NC(C=C1)=CC(OC)=C1/N=N/C2=C(OC)C=C(NC(C)=O)C=C2)=O | 0.000101 | DMSO | null | null | 338 | 16,170 | 480 | 4,030 | null | null | null | null | null | 530-560 | 450-460 | DMSO | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
54 | CC(NC(C=C1OC)=CC(OC)=C1/N=N/C2=C(OC)C=C(NC(C)=O)C=C2OC)=O | 0.000001 | DMSO | 80 | 85 | 345 | null | 490 | null | 320 | null | 450 | null | null | 530-560 | 450-460 | DMSO | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
55 | COC(C=CN=C1)=C1/N=N/C2=CC=CC=C2 | 0 | toluene | 90 | 87 | 332 | 11,535 | 443 | 609 | null | null | 430 | null | null | 365 | 440 | toluene | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
56 | C1(/N=N/C2=CC=CC=C2)=CC=CN=C1 | 0.000001 | toluene | 63 | 80 | 322 | 37,246 | 448 | 923 | null | null | 440 | null | null | 365 | 440 | toluene | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
57 | CC1=C(/N=N/C2=CC=CC=C2)C=NC=C1 | 0.000002 | toluene | 72 | 83 | 322 | 14,151 | 455 | 328 | null | null | 436 | null | null | 365 | 440 | toluene | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
58 | CC(C)C1=C(/N=N/C2=CC=CC=C2)C=NC=C1 | 0.000001 | toluene | 75 | 75 | 323 | 14,964 | 453 | 530 | 300 | null | 442 | null | null | 365 | 440 | toluene | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
59 | IC1=C(/N=N/C2=CC=CC=C2)C=NC=C1 | 0.000002 | toluene | 81 | 81 | 330 | 14,540 | null | null | null | null | 432 | null | null | 365 | 440 | toluene | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
60 | CN(C)C1=C(/N=N/C2=CC=CC=C2)C=NC=C1 | 0.000006 | toluene | 63 | 63 | 313 | 7,580 | 404 | 5,310 | null | null | 400 | null | null | 365 | 440 | toluene | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
61 | O=C(N(CCC)C=C1/N=N/C2=CC=C(C(C)(C)C)C=C2)NC1=O | 0.000001 | toluene | 100 | 100 | 375 | null | 450 | null | null | null | 450 | null | null | 600 | 430 | toluene | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
62 | O=C(COC1=C(/N=N\C2=C(OC3)C=CC=C2)C=CC=C1)O[C@H]4[C@H](OCC5=CC=CC=C5)[C@@H](OCC6=CC=CC=C6)[C@H](SC7=CC=CC=C7)O[C@@H]4COC3=O | 0 | MeCN | 95 | 53 | 310 | null | 460 | null | null | null | null | null | null | 365 | 435 | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
63 | CC1=C(C(C)=NN1)/N=N/C2=C(F)C=CC=C2 | 0.000046 | null | 90 | 75 | 334 | null | 418 | null | 287 | null | 442 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
64 | CC1=C(C(C)=NN1)/N=N/C2=CC(F)=CC=C2 | 0.00185 | null | 87 | 74 | 334 | null | 417 | null | 292 | null | 437 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
65 | CC1=C(C(C)=NN1)/N=N/C2=CC=C(F)C=C2 | 0.00162 | null | 85 | 96 | 330 | null | 426 | null | 293 | null | 436 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
66 | CC1=C(C(C)=NN1)/N=N/C2=C(Cl)C=CC=C2 | 0.00403 | null | 84 | 86 | 339 | null | 426 | null | 292 | null | 432 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
67 | CC1=C(C(C)=NN1)/N=N/C2=CC(Cl)=CC=C2 | 0.0114 | null | 80 | 77 | 336 | null | 418 | null | 290 | null | 418 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
68 | CC1=C(C(C)=NN1)/N=N/C2=CC=C(Cl)C=C2 | 0.00167 | null | 90 | 94 | 336 | null | 430 | null | 295 | null | 439 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
69 | CC1=C(C(C)=NN1)/N=N/C2=C(Br)C=CC=C2 | 0.00429 | null | 88 | 72 | 340 | null | 424 | null | 289 | null | 431 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
70 | CC1=C(C(C)=NN1)/N=N/C2=CC(Br)=CC=C2 | 0.0587 | null | 86 | 73 | 335 | null | 416 | null | 296 | null | 437 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
71 | CC1=C(C(C)=NN1)/N=N/C2=CC=C(Br)C=C2 | 0.00179 | null | 92 | 72 | 337 | null | 416 | null | 293 | null | 440 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
72 | CC1=C(C(C)=NN1)/N=N/C2=CC(O)=CC=C2 | 0.00288 | null | 86 | 69 | 330 | null | 412 | null | 292 | null | 437 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
73 | CC1=C(C(C)=NN1)/N=N/C2=C(C(F)(F)F)C=CC=C2 | 0.328 | null | 41 | 87 | 335 | null | 428 | null | 327 | null | 437 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
74 | CC1=C(C(C)=NN1)/N=N/C2=CC(C(F)(F)F)=CC=C2 | 0.00265 | null | 83 | 86 | 332 | null | 419 | null | 294 | null | 436 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
75 | CC1=C(C(C)=NN1)/N=N/C2=CC=C(C(F)(F)F)C=C2 | 0.0296 | null | 79 | 80 | 334 | null | 392 | null | 297 | null | 436 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
76 | CC1=C(C(C)=NN1)/N=N/C2=C(OC)C=CC=C2 | 0.00104 | null | 92 | 56 | 350 | null | 421 | null | 294 | null | 436 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
77 | CC1=C(C(C)=NN1)/N=N/C2=CC(OC)=CC=C2 | 0.00297 | null | 85 | 65 | 330 | null | 419 | null | 292 | null | 437 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
78 | CC1=C(C(C)=NN1)/N=N/C2=CC=C(OC)C=C2 | 0.0012 | null | 92 | 68 | 342 | null | 403 | null | 301 | null | 441 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
79 | CC1=C(C(C)=NN1)/N=N/C2=C(C)C=CC=C2 | 0.00692 | null | 92 | 80 | 336 | null | 423 | null | 292 | null | 435 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
80 | CC1=C(C(C)=NN1)/N=N/C2=CC(C)=CC=C2 | 0.00199 | null | 88 | 61 | 331 | null | 419 | null | 292 | null | 441 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
81 | CC1=C(C(C)=NN1)/N=N/C2=CC=C(C)C=C2 | 0.00145 | null | 90 | 73 | 335 | null | 416 | null | 295 | null | 437 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
82 | CC1=C(C(C)=NN1)/N=N/C2=CC(C(O)=O)=CC=C2 | 0.0304 | null | 81 | 65 | 332 | null | 419 | null | 295 | null | 435 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
83 | CC1=C(C(C)=NN1)/N=N/C2=CC=C(C(O)=O)C=C2 | 0.0441 | null | 83 | 81 | 342 | null | 410 | null | 300 | null | 441 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
84 | CC1=C(C(C)=NN1)/N=N/C2=CC(NC(C)=O)=CC=C2 | 0.0544 | null | 86 | 78 | 329 | null | 423 | null | 285 | null | 438 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
85 | CC1=C(C(C)=NN1)/N=N/C2=CC=C(NC(C)=O)C=C2 | 0.00144 | null | 91 | 68 | 350 | null | 410 | null | 303 | null | 445 | null | null | 365 | CFL white light | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
86 | CC1=NOC(C)=C1/N=N/C2=CC=CC=C2 | null | null | 65 | 81 | 315 | null | 422 | null | 302 | null | 428 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | 334 | null | 291 | 485 | null | null | null | null |
87 | CC1=NOC(C)=C1/N=N/C2=C(F)C=CC=C2 | null | null | 48 | 80 | 321 | null | 416 | null | 313 | null | 422 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
88 | CC1=NOC(C)=C1/N=N/C2=CC(F)=CC=C2 | null | null | null | null | 315 | null | 421 | null | 309 | null | 428 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
89 | CC1=NOC(C)=C1/N=N/C2=CC=C(F)C=C2 | null | null | null | null | 318 | null | 421 | null | 296 | null | 428 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
90 | CC1=NOC(C)=C1/N=N/C2=C(Cl)C=CC=C2 | null | null | null | null | 321 | null | 424 | null | 304 | null | 426 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
91 | CC1=NOC(C)=C1/N=N/C2=CC(Cl)=CC=C2 | null | null | null | null | 315 | null | 425 | null | 294 | null | 429 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
92 | CC1=NOC(C)=C1/N=N/C2=CC=C(Cl)C=C2 | null | null | null | null | 323 | null | 423 | null | 294 | null | 429 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
93 | CC1=NOC(C)=C1/N=N/C2=C(Br)C=CC=C2 | null | null | null | null | 321 | null | 428 | null | 310 | null | 428 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
94 | CC1=NOC(C)=C1/N=N/C2=CC(Br)=CC=C2 | null | null | null | null | 315 | null | 423 | null | 306 | null | 429 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
95 | CC1=NOC(C)=C1/N=N/C2=CC=C(Br)C=C2 | null | null | null | null | 325 | null | 421 | null | 295 | null | 432 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
96 | CC1=NOC(C)=C1/N=N/C2=CC=C(I)C=C2 | null | null | null | null | 330 | null | 424 | null | 295 | null | 432 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
97 | CC1=NOC(C)=C1/N=N/C2=CC(O)=CC=C2 | null | null | null | null | 313 | null | 418 | null | 288 | null | 432 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
98 | CC1=NOC(C)=C1/N=N/C2=CC(C(F)(F)F)=CC=C2 | null | null | null | null | 314 | null | 418 | null | 308 | null | 426 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
99 | CC1=NOC(C)=C1/N=N/C2=CC=C(C(F)(F)F)C=C2 | null | null | null | null | 312 | null | 425 | null | 309 | null | 429 | null | null | null | null | MeCN | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
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Dataset Card: The Photoswitch Dataset
Attribution
- Original Authors: Aditya Raymond Thawani, Ryan-Rhys Griffiths, Arian Jamasb, Anthony Bourached, Penelope Jones, William McCorkindale, Alexander Aldrick, and Alpha Lee.
- Paper Title: The Photoswitch Dataset: A Molecular Machine Learning Benchmark for the Advancement of Synthetic Chemistry.
- Publication Date: 6 July 2020.
- https://doi.org/10.26434/chemrxiv.12609899.v1
Dataset Description
The Photoswitch Dataset is a molecular machine learning benchmark designed for the advancement of synthetic chemistry. It focuses on predicting the electronic transition wavelengths of photoswitch molecules. The goal of this dataset is to help synthetic chemists prioritize which regions of synthesizable molecular space to explore by providing accurate molecular property predictions. Improvements in model performance using this benchmark can immediately increase the throughput of promising molecules synthesized in the laboratory.
Dataset Details
- Total Molecules: The dataset contains molecular properties for 405 photoswitch molecules.
- Molecule Types: It includes azobenzene derivatives with diverse substitution patterns and functional groups, as well as azoheteroarenes and cyclic azobenzenes.
- Tabulated Properties: The dataset includes the rate of thermal isomerization, photostationary state, experimental and TD-DFT-computed pi-pi* and n-pi* transition wavelengths, molar extinction coefficient, Wiberg index, irradiation wavelength, and irradiation solvent.
- Molecular Representations: All molecular structures are denoted using the simplified molecular input line entry system (SMILES).
Benchmark Tasks
The benchmark focuses on four experimentally-determined property prediction tasks:
- E isomer pi-pi* transition wavelength prediction for 392 molecules.
- E isomer n-pi* transition wavelength prediction for 141 molecules.
- Z isomer pi-pi* transition wavelength prediction for 93 molecules.
- Z isomer n-pi* transition wavelength prediction for 123 molecules.
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