compound stringlengths 2 626 | solvent stringclasses 356
values | lambda_max float64 162 1.09k | source stringclasses 7
values |
|---|---|---|---|
CCN(CC)c1ccc(-c2oc3ccccc3c(=O)c2OC)cc1 | CCCCCCCCO | 400 | fluodb |
Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1 | CCO | 325 | fluodb |
CC1=CC(C)=[N+]2C1=C(c1c3ccccc3cc3ccccc13)c1c(C)cc(C)n1[B-]2(F)F | CO | 502 | fluodb |
Oc1c(-c2nc3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc4c3[nH]2)cc2c3c1CCCN3CCC2 | ClCCl | 371 | fluodb |
CC[N+]1=C(C=CC=CC=CC=C2N(CCCCCC(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21 | CO | 749 | fluodb |
c1ccc(B2Nc3cc4c(cc3-c3occc32)NB(c2ccccc2)c2ccoc2-4)cc1 | ClCCl | 388 | fluodb |
OCc1cc(/N=N/c2ccc(-c3ccc4ccccc4c3)cc2F)ccc1O | CS(C)=O | 392 | fluodb |
F[B-]1(F)n2cccc2C=C2c3ccccc3C(c3ccc[nH]3)=[N+]21 | Cc1ccccc1 | 577 | fluodb |
CCCCCCCCN1c2cc(C(=O)O)ccc2C(C)(C)C1C=C1C(=O)C(C=C2[NH+](CC)c3ccccc3C2(C)C)=C1O | CCO | 620 | fluodb |
CCCCC(CC)COC(=O)/C=C/c1ccccc1OC | CCCCCC | 312 | fluodb |
CC(C)[Si](C#Cc1cc2c3c(c1)c(=C1c4ccccc4Sc4ccccc41)c1cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc4c1-n-3-c1c(cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc1c4=C1c3ccccc3Sc3ccccc31)c2=C1c2ccccc2Sc2ccccc21)(C(C)C)C(C)C | ClCCl | 428 | fluodb |
C[C@]12C(O)=NC(=O)N([C@H]3CC(O)[C@@H](CO)O3)[C@H]1[C@H]1Oc3cc4oc(=O)ccc4cc3[C@H]12 | O | 329 | fluodb |
C(/C=C/c1cc2c3c(c1)CCCN3CCC2)=C\c1ccncc1 | CCCCCCC | 403 | fluodb |
N#CC(C#N)=C(/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1 | CO | 484 | fluodb |
CC1(C)c2cc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c4ccccc34)ccc2-c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc21 | ClCCl | 450 | fluodb |
CC(O)=Nc1ccc(N=Nc2ccc(O)c3ncccc23)cc1 | CS(C)=O | 417 | fluodb |
Cc1ccccc1C(O)=NN1C2=C(CC3=C1CC(C)(C)CC3=O)C(=O)CC(C)(C)C2 | CC#N | 370 | fluodb |
CCN1N=c2cc3c4c(c2-c2cc(F)ccc21)CCC[N+]=4CCC3 | O | 494 | fluodb |
COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(C=C(C#N)C(=O)O)s3)cc2)cc1 | ClCCl | 499 | fluodb |
COC1=C/C(=C\C=C2C=CN(Cc3ccc(Br)cc3)C=C2)C=CC1=O | CC(C)CO | 576 | fluodb |
CC(=O)c1ccn2c3c(c(-c4ccccc4)c2c1)CN(C(C)CO)C3=O | ClCCl | 403 | fluodb |
COc1cc(C#Cc2cc(C#Cc3cc(OC)c(OC)c(OC)c3)nc(C#Cc3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC | ClC(Cl)Cl | 368 | fluodb |
CC(=O)n1cc(/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc21 | CC#N | 377 | fluodb |
Cn1nc2ccc(C=O)cc2c1-c1cc2ccccc2o1 | CC#N | 363 | fluodb |
F[B-]1(F)n2c(ccc2-c2cccc3ccccc23)C(c2c(Cl)cccc2Cl)=C2C=CC(c3cccc4ccccc34)=[N+]21 | CCOC(C)=O | 554 | fluodb |
COc1ccc2cc(-c3ccc(C(F)(F)F)cc3)oc(=O)c2c1 | CCCCCC | 326 | fluodb |
CCCCCCCCCCCCOc1ccc(C2=C3C(=O)N(CC(OCC)OCC)C(c4ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)=C3C(=O)N2CC(OCC)OCC)cc1OCCCCCCCCCCCC | ClC(Cl)Cl | 496 | fluodb |
O=c1nc(O)c2sccc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | O | 292 | fluodb |
CC1(C)c2ccccc2N(c2ccc3c(c2)c2cc(N4c5ccccc5C(C)(C)c5ccccc54)cc4c5ccccc5n3c42)c2ccccc21 | C1CCOC1 | 367 | fluodb |
O=c1c(Nc2ccccc2)c(O)c1=Nc1ccccc1 | O | 374 | fluodb |
CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)cc3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)cc3)cc21 | CC(C)=O | 433 | fluodb |
COc1ccc([O-])c(C(=O)O)c1 | O | 319 | fluodb |
CCCCCCC1(CCCCCC)c2cc(-c3cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(-c4ccc(/C=C(\C#N)C(=O)O)s4)s3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21 | Cc1ccccc1 | 466 | fluodb |
N#Cc1ccc(N)cc1C#N | CCO | 335 | fluodb |
COc1ccc(-c2cn3ccc(C=Cc4ccccc4)cc3n2)cc1 | Cc1ccccc1 | 433 | fluodb |
Clc1ccc(/C=C/c2nc(-c3ccccc3)[nH]c2/C=C/c2ccc(Cl)cc2)cc1 | ClCCl | 375 | fluodb |
CCN(CC)c1ccc(-c2oc3ccccc3c(=O)c2OC)cc1 | C1CCOC1 | 386 | fluodb |
CN(C)c1ccc(-c2c(/C=C3/C=Cc4ccccc4N3C)c(=O)c2=O)cc1 | Cc1ccccc1 | 362 | fluodb |
F[B-]1(F)n2cccc2C(NCc2ccco2)=C2C=CC=[N+]21 | CC(C)=O | 403.5 | fluodb |
COCCOCCCOCn1c(=C[N-]N(C)C)ccc1=c1c(=O)c(=C2C=CC(C=NN(C)C)=[N+]2COCCCOCCOC)c1=O | ClCCl | 688 | fluodb |
COc1cccc(-c2ccc(-c3cccc(OC)c3)c3[nH]c(-c4ccc(/C=C(\C#N)C(=O)O)cc4)nc23)c1 | ClCCl | 300 | fluodb |
COc1nc(=Nc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)nc(OC)[nH]1 | CC#N | 414 | fluodb |
CCn1c2ccccc2c2cc(C#Cc3cc(C#Cc4ccc5c(c4)c4ccccc4n5CC)nc(S(C)(=O)=O)n3)ccc21 | ClCCl | 417 | fluodb |
CCCc1[o+]c2c(CCC)c(CCC)c3cc4cccc5ccc6cc(c1CCC)c2c3c6c54 | ClCCl | 582 | fluodb |
C=Cc1cc2n(c1)[B-](F)(F)[N+]1=CC=CC1=C2c1c(C)cc(C)cc1C | ClCCl | 541 | fluodb |
CCC1(CC)c2cc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21 | Cc1ccccc1 | 412 | fluodb |
CN(CCO)c1ccc(/C=C/C(=O)c2ccc(N=C(O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)cc1 | CS(C)=O | 430 | fluodb |
CCN(CC)c1ccc2cc(/C=C/C3=CC(/C=C/c4cc5ccc(N(CC)CC)cc5oc4=O)=[O+][B-](F)(F)O3)c(=O)oc2c1 | ClCCl | 625 | fluodb |
COC(=O)C1CCN(c2ccc3n2[B-](F)(F)n2c(ccc2N2CCC(C(=O)OC)CC2)C3=C2C=CC(=[Br+])C=C2)CC1 | CO | 573 | fluodb |
Oc1ccccc1/C=N/c1ccc(Cn2cncn2)cc1 | CCCCO | 292 | fluodb |
Cc1cc(/C=C/c2ccc(/C=C/c3ccccc3)cc2)n2c1C=C1C=CC=[N+]1[B-]2(F)F | CS(C)=O | 564 | fluodb |
CN1C(=CC=c2ccc(=CC=C3N=c4ccccc4=[NH+]3)cc2)N(C)c2ccccc21 | CO | 391 | fluodb |
CC1=C(c2ccc(C=C(Br)Br)cc2)C(C)=[N+]2C1=C(c1ccccc1)c1c(C)c(Br)c(C)n1[B-]2(F)F | CCCCCC | 525 | fluodb |
COc1ccc2c(c1)-c1cc(OC)ccc1C2=O | CCO | 382 | fluodb |
N#Cc1cccc(N)c1C#N | CC#N | 349 | fluodb |
N#Cc1coc2ccccc2c1=O | CC(C)O | 350 | fluodb |
CC(=O)c1ccc2ccc3c(NCCC(O)=NCCCCCCc4nc5c(O)nc(=N)[nH]c5n4[C@H]4C[C@H](O)[C@@H](CO)O4)ccc4ccc1c2c43 | CS(C)=O | 456 | fluodb |
O=C1OC(c2ccccc2)=N/C1=C\c1ccc(N(c2ccc(/C=C3\N=C(c4ccccc4)OC3=O)cc2)c2ccc(/C=C3/N=C(c4ccccc4)OC3=O)cc2)cc1 | C1CCCCC1 | 498 | fluodb |
N#CC(=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)C(=O)O | CCO | 410 | fluodb |
Cc1ccc(C2C3=C(CCCC3=O)Nc3c2c(=O)oc2ccccc32)cc1 | CS(C)=O | 366 | fluodb |
C[N+](C)=C1C=CC(=C2N=C3Sc4cc(F)ccc4N3[B-](F)(F)O2)C=C1 | C1CCOC1 | 425 | fluodb |
N#Cc1ccc(-n2ncc(-c3ccc(Cl)cc3)n2)cc1 | CO | 306 | fluodb |
CC(C)c1cccc(C(C)C)c1-n1c(=O)c2cc3nc(-c4ccccc4)c4cc5c(=O)n(-c6c(C(C)C)cccc6C(C)C)c(=O)c6cc7c(-c8ccccc8)nc8cc(c1=O)c2c1c3c4c(c56)c7c81 | ClC(Cl)Cl | 480 | fluodb |
CCN(CC)c1ccc2c(c1)OC1=C3C=CC(=[N+](C)C)C=C3CCC1=C2C(F)(F)F | CCO | 680 | fluodb |
CCn1c2ccccc2c2cccc(N(c3ccccc3)c3ccccc3)c21 | ClCCl | 353 | fluodb |
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(C(=O)/C=C/c2ccc(N(C)CCO)cc2)cc1 | CS(C)=O | 427 | fluodb |
Cc1cc2c3c(ccc4c3c1OC(c1ccccc1)=C4c1ccccc1)C(c1ccccc1)=C(c1ccccc1)O2 | ClCCl | 499 | fluodb |
COc1cc2c3c4c(c5ccc(C(C)(C)C)cc5c5c(OC)cc(OC)c(c2c(OC)c1OC)c45)=[N+]1C3=Nc2c3c4cc(OC)c(OC)c(OC)c4c4c(OC)cc(OC)c5c6cc(C(C)(C)C)ccc6c(c3c54)n2[B-]1(F)F | Cc1ccccc1 | 878 | fluodb |
C[O+]=C1C=CC=CC1=C1c2ccc(N(C)C)cc2S(=O)(=O)c2cc(N(C)C)ccc21 | O | 707 | fluodb |
COc1ccc(-c2cc3c(=O)[nH]c(-c4ccccc4)cn3n2)cc1 | C1CCOC1 | 327 | fluodb |
O=Cc1ccc(-c2sc(N(c3ccccc3)c3ccccc3)nc2-c2ccccc2)s1 | ClCCl | 415 | fluodb |
N#CC(C#N)=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1 | C1COCCO1 | 399 | fluodb |
CCCCN1c2ccc(-c3ccc(-c4ccc(/C=C(/C#N)C(=O)O)cc4)s3)cc2Sc2cc(-c3nc4ccccc4n3-c3ccccc3)ccc21 | C1CCOC1 | 399 | fluodb |
COCCC1(CCOC)c2cc(-c3ccc(OC)cc3)ccc2-c2ccc(-c3ccc(OC)cc3)cc21 | C1CCCCC1 | 321 | fluodb |
Cc1ccc(C2=C3C=CC(C#Cc4ccccc4)=[N+]3[B-](F)(F)n3c2ccc3N(Cc2ccccn2)Cc2ccccn2)cc1 | C1CCCCC1 | 561 | fluodb |
F[Si](c1ccccc1)(c1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12 | C1CCOC1 | 397 | fluodb |
COc1ccc(/C=C/C=C/C2=NC3C(O)=NC(=N)NC3N2[C@H]2C[C@H](O)[C@@H](CO)O2)cc1 | C1COCCO1 | 354 | fluodb |
COC(=O)c1nc2c(N(C)C)nc(N(C)C)nc2n1Cc1ccccc1 | ClCCl | 351 | fluodb |
CCCCCCC(CCCCCC)N1C(=O)c2cccc3c(-c4ccc(OC)c5ccccc45)ccc(c23)C1=O | CCCCCCCCCCCCCC | 323 | fluodb |
O=C1N=C(O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 | ClCCl | 401 | fluodb |
CCOC(=O)c1cc(C(=O)OCC)c2cc(O)ccc2n1 | CCO | 364 | fluodb |
CCCCN1c2ccc(C=C3SC(=S)N(CC(=O)O)C3=O)cc2Sc2cc(-n3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc43)ccc21 | ClCCl | 455 | fluodb |
CCOC(=O)/C(C#N)=C(\C=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1 | C1COCCO1 | 459 | fluodb |
Cc1cc(N(C)C)cc(C)c1-c1ccc(C=O)cc1 | CCCCCC | 344 | fluodb |
c1ccc(-c2nc(-c3ccccc3)c(N(c3ccccc3)c3ccccc3)s2)cc1 | ClC(Cl)Cl | 367 | fluodb |
Cc1cc(C)c(C2=C3C=C(c4ccccc4)C(c4ccccc4)=[N+]3[B-](F)(F)n3c2cc(-c2ccccc2)c3-c2ccccc2)c(C)c1 | CC#N | 578 | fluodb |
CC(C)(C)c1ccc(C#Cc2cc3c(C#Cc4ccc(C(C)(C)C)cc4)c(C#Cc4ccc(C(C)(C)C)cc4)c4cc(C#Cc5ccc(C(C)(C)C)cc5)cc5c(C#Cc6ccc(C(C)(C)C)cc6)c(C#Cc6ccc(C(C)(C)C)cc6)c(c2)c3c45)cc1 | ClCCl | 414 | fluodb |
CCc1ccc(-c2ccc(-c3nnc(-c4ccc(-c5nnc(-c6ccc(-c7ccc(CC)cc7)s6)o5)cc4)o3)s2)cc1 | CCCCCCO | 346 | fluodb |
COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(OC)n2)cc1 | CCOC(C)=O | 335 | fluodb |
FC(F)(F)c1ccc(-c2nnc(-c3cc(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)cc3-c3nnc(-c4ccc(C(F)(F)F)cc4)o3)o2)cc1 | ClCCl | 367 | fluodb |
c1ccc(-c2nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3nc2-c2ccccc2)cc1 | ClC(Cl)Cl | 437 | fluodb |
CN(C)c1nc(N)c2nc(C#N)n(Cc3ccccc3)c2n1 | C1COCCO1 | 339 | fluodb |
CCCCN1C(=CC=CC=CC2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21 | CO | 681 | fluodb |
CN1C(=CC=Cc2nc3nc4ccccc4nc3s2)C(C)(C)c2ccccc21 | CO | 530 | fluodb |
CO[B-]1(OC)n2c(C)cc(C)c2C(c2ccccc2O)=C2C(C)=CC(C)=[N+]21 | CO | 501 | fluodb |
COC(=O)/C=C/c1ccc2ccc3cccc4ccc1c2c34 | C1COCCO1 | 372 | fluodb |
Cc1noc2nc3c(F)c(F)c(F)c(F)c3cc12 | CCO | 335 | fluodb |
c1ccc2c(-n3cnc4ccccc43)cccc2c1 | CCOCC | 284 | fluodb |
CCN(CC)c1ccc2n1[B-](F)(F)[N+]1=C(C(C)=O)C=CC1=C2c1c(C)cc(C)cc1C | Clc1ccccc1 | 473 | fluodb |
CC1(C)C2=CC(=S(=O)(O)O)C=CC2=[N+](CCCS(=O)(=O)[O-])C1=CC=c1cc2c(oc1=O)=CC(=O)C=C2 | O | 573 | fluodb |
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