compound stringlengths 2 626 | solvent stringclasses 356
values | lambda_max float64 162 1.09k | source stringclasses 7
values |
|---|---|---|---|
C[N+](C)=C1C=Cc2cc(=C3C=C(c4ccc(C#N)cc4)O[B-](F)(F)O3)ccc2=C1 | C1CCOC1 | 525 | fluodb |
CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)[O-])c3ccc(N(CC)CC)cc3[o+]c2c1 | CN(C)C=O | 554 | fluodb |
C[O+]=C1C=CC(=C2c3ccc(C)n3[B-](F)(F)n3c(C)ccc32)C=C1 | C1CCCCC1 | 510 | fluodb |
CCOC(=O)CN1C(=O)C2=C(c3ccc(C#N)cc3)N(CC(=O)OCC)C(=O)C2=C1c1ccccc1 | CS(C)=O | 471 | fluodb |
CCCCCCC1CC(C)(CCCCCC)N(C)c2ccc(-c3ccc(/C=C/C4=C/C(=C(\C#N)C(=O)O)CC(C)(C)C4)s3)cc21 | ClCCl | 473 | fluodb |
CCCCCCCC[N+](CCCCCCCC)=C1C=CC(=C2C(=O)C(C=C3Sc4ccccc4N3CC(=O)O)=C2O)C=C1 | C1CCOC1 | 623 | fluodb |
F[B-]1(F)n2c(ccc2C2CCCCC2)C(c2ccccc2)=C2C=CC=[N+]21 | Cc1ccccc1 | 507 | fluodb |
CCCCCCCC[N+](C)(CCCn1cc(C(=O)c2ccc3c(c2)C(C)(C)c2cc(N(C)C)ccc2-3)nn1)CCCS(=O)(=O)[O-] | Cc1ccccc1 | 402 | fluodb |
c1ccc(N(c2ccccc2)c2ccc(-c3ccncc3)cc2)cc1 | ClCCl | 347 | fluodb |
COc1cc(C=C(C#Cc2ccccc2)C#Cc2ccccc2)c(OC)cc1C=C(C#Cc1ccccc1)C#Cc1ccccc1 | ClC(Cl)Cl | 455 | fluodb |
COc1ccc(C=Cc2cc(C=Cc3ccc(OC)cc3)nc(I)n2)cc1 | ClCCl | 374 | fluodb |
N#C/C(=C\c1ccc(-c2ccc(N(c3ccc(N4c5ccccc5Sc5ccccc54)cc3)c3ccc(N4c5ccccc5Sc5ccccc54)cc3)cc2)o1)C(=O)O | CC#N | 421 | fluodb |
COc1cc(OC)c(C=NN=Cc2ccc([N+](=O)[O-])cc2)c(OC)c1 | C1COCCO1 | 360 | fluodb |
F[B-]1(F)n2c(ccc2-c2ccccc2)C(c2c(Oc3ccccc3)ncnc2Oc2ccccc2)=C2C=CC(c3ccccc3)=[N+]21 | C1CCCCC1 | 570 | fluodb |
COc1ccc2c(c1)-c1ccccc1C2=O | CCO | 387 | fluodb |
CN(C)c1ccc(/C=C/C(=O)O)cc1 | CCOC(C)=O | 358 | fluodb |
CC1=C2C=C(C#Cc3ccccc3)C=[N+]2[B-](F)(F)n2c(C)cc(C)c21 | CCCCCCCCO | 517 | fluodb |
F[B-]1(F)n2cccc2C(c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)=C2C=CC=[N+]21 | CCCCCC | 501 | fluodb |
CC(C)(C)c1ccc2[nH]c3c(-c4ccc(N(c5ccc(C=c6sc(=C(C#N)C#N)nc6O)cc5)c5ccc(-c6cc(C(C)(C)C)cc7c6[nH]c6ccc(C(C)(C)C)cc67)cc5)cc4)cc(C(C)(C)C)cc3c2c1 | ClCCl | 521 | fluodb |
O=Cc1cc(O)c(C=O)cc1O | C1COCCO1 | 414 | fluodb |
COc1ccc(/C=C/C(=O)c2ccccc2O)cc1OC | C1CCOC1 | 350 | fluodb |
CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c3c2c(c1)c(=O)n1c4nc2c3cc(C(C)(C)C)cc4ccc5cc(C(C)(C)C)cc(c5c43)c21 | C1CCOC1 | 395 | fluodb |
CCC1(CC)c2ccccc2-c2ccc(N3c4ccccc4Sc4ccc(/C=C5/SC(=S)N(CC(=O)O)C5=O)cc43)cc21 | ClCCl | 496 | fluodb |
CN1C(=CC2=C([O-])C(=CC3=[N+](C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21 | ClC(Cl)Cl | 636.2 | fluodb |
CCN1CCN(c2ccc(/N=N/c3cc(C(=O)OC)cc(C(=O)OC)c3)cc2)CC1 | CCOC(C)=O | 416 | fluodb |
CCCCCCc1cc(-c2ccc3c(-c4ccc(C(C)(C)C)cc4)c4cc(-c5cc(OCCCCC)c(/C=C(\C#N)C(=O)O)s5)ccc4c(-c4ccc(C(C)(C)C)cc4)c3c2)sc1-c1ccc(N(c2ccccc2)c2ccccc2)cc1 | ClC(Cl)Cl | 490 | fluodb |
N#C/C(=C\c1cc2sc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)c4nc(-c5ccccc5)c(-c5ccccc5)nc34)cc2s1)C(=O)O | CN(C)C=O | 503 | fluodb |
CCN(CC)c1ccc2c(c1)O/C(=C/C=C1/C(=O)N(CCCCCC(=O)[O-])C(=O)N(CCCS(=O)(=O)O)C1=O)C=C2c1cc(S(=O)(=O)O)c(OC)cc1C | CCO | 626 | fluodb |
F[B-]1(F)n2c(NCc3ccccc3)ccc2C(c2c(Cl)cccc2Cl)=C2C=CC(NCc3ccccc3)=[N+]21 | CC#N | 578 | fluodb |
Cc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1 | CO | 419 | fluodb |
CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(OCCCCCC)cc5OCCCCCC)ccn4c3/C=c3\s/c(=C4\SC(=S)N(CCCCCC)C4=O)n(CC(=O)O)c3=O)cc2)c(OCCCCCC)c1 | ClCCl | 597 | fluodb |
C#Cc1cccc2ccccc12 | C1CCCCC1 | 310 | fluodb |
Cc1ccc(-c2cc3ccccc3oc2=O)cc1 | CCO | 328 | fluodb |
CCCCn1c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c2ccc3c4cc(-c5ccc(C(F)(F)F)cc5)ccc4n(CCCC)c3c21 | ClC(Cl)Cl | 301 | fluodb |
CN(C)c1ccc(/C=C/c2nc3ccc(N(C)C)cc3oc2=O)cc1 | Cc1ccccc1 | 486 | fluodb |
CC1(C)C2=CC(=[N+]3CCCC3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CCCC3)cc21 | O | 613 | fluodb |
CCN(CC)c1ccc2n1[B-](F)(F)[N+]1=CC=CC1=C2c1c(C)cc(C)cc1C | Cc1ccccc1 | 504 | fluodb |
CCCCn1c2ccccc2c2ccc3c4cc(-c5ccc(C(F)(F)F)cc5)ccc4n(CCCC)c3c21 | ClC(Cl)Cl | 326 | fluodb |
Cc1ccc(N2c3ccc(-c4ccc(/C=C(\C#N)C(=O)O)s4)cc3[C@@H]3CCC[C@H]32)cc1 | C1CCOC1 | 492 | fluodb |
CN(C)c1ccc2c(-c3c(F)c(F)c(F)c(F)c3C(=O)[O-])c3ccc4cc(=O)ccc4c3oc2c1 | O | 603 | fluodb |
CC1(C)c2ccccc2N(c2cccc(S(=O)(=O)c3cccc(N4c5ccccc5C(C)(C)c5ccccc54)c3)c2)c2ccccc21 | C1CCOC1 | 281 | fluodb |
CC(C)(C)c1ccc(-c2c3c(c(-c4ccc(C(C)(C)C)cc4)c4cc5ccccc5cc24)Cc2c(c(-c4ccc(C(C)(C)C)cc4)c4cc5ccccc5cc4c2-c2ccc(C(C)(C)C)cc2)C3)cc1 | ClCCl | 393 | fluodb |
COC(=O)c1c2ccccc2nc2ccccc12 | COCCOC | 361 | fluodb |
Cc1ccc2ccc3c(c2n1)N=C(/C=C1\C(=O)C(/C=C2\Nc4c(ccc5ccc(C)nc45)C2(C)C)=C1O)C3(C)C | CO | 679 | fluodb |
Cc1ccc(-c2nnc(-c3ccn4c(C)nc(Cl)c4c3)o2)cc1 | ClCCl | 294 | fluodb |
COc1ccc(-c2c3c(n4ccc(C(C)=O)cc24)C(=O)N(CCCN=C(O)OC(C)(C)C)C3)cc1 | CO | 412 | fluodb |
N#C/C(=C\c1ccc2c(c1)Sc1ccccc1N2CCCCN1c2ccccc2Sc2cc(/C=C(\C#N)C(=O)O)ccc21)C(=O)O | C1CCOC1 | 433 | fluodb |
CCCCCCCCN1C(=O)/C(=c2\s/c(=C\c3ccc4c(c3)C3CCCC3N4c3ccccc3OCCCC)c(=O)n2CC(=O)O)SC1=S | ClC(Cl)Cl | 545 | fluodb |
CC(O)=Nc1ccc(C2=C/C(=C\c3ccc(C#N)cc3)C(=O)N2CC(C)C)cc1 | C1COCCO1 | 450 | fluodb |
CC(=O)c1ccc2nn(C)c(-c3ccc(C=O)o3)c2c1 | CC#N | 372 | fluodb |
COc1ccc(C2=C3C=CC(=N[N+]#N)N3[B-](F)(F)n3cccc32)cc1 | CO | 515 | fluodb |
CCN(CC)c1ccc(/C=N/CC/N=C/c2ccc(N(CC)CC)cc2O)c(O)c1 | CC#N | 339 | fluodb |
N#Cc1c(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(-c2ccccc2)cc1N1CCCCC1 | CS(C)=O | 398 | fluodb |
CCCCN(CCCC)c1ccc2c(-c3ccc(C)cc3)c3ccc(=[NH2+])cc-3oc2c1 | O | 535 | fluodb |
COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(-c4ccc(C=C(C#N)C(=O)O)cc4)s3)cc2)cc1 | C1CCOC1 | 451 | fluodb |
C[N+](C)=C1C=CC(=C2N=C3Sc4cc(-c5cccs5)ccc4N3[B-](F)(F)O2)C=C1 | CC(C)=O | 435 | fluodb |
COc1ccc2c3c(cccc13)C(=O)N(C)C2=O | C1CCCCC1 | 355 | fluodb |
CCC(=O)c1ccc2cc(N(C)C)ccc2c1 | ClC(Cl)Cl | 357.5 | fluodb |
Oc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1-c1nc2ccccc2o1 | Cc1ccccc1 | 320 | fluodb |
CCCCCCCC1=C(C)C(=O)n2c1cc1[nH]c(C(=O)OC)c(C)c1c2=O | C1CCCCC1 | 393 | fluodb |
CC1=CC(C)=[N+]2C1=C(/C=C/c1ccc(N(C)C)cc1)c1c(C)cc(C)n1[B-]2(F)F | CC#N | 500 | fluodb |
COc1cc(COc2ccccc2C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)c([N+](=O)[O-])cc1OC | CC(C)=O | 502 | fluodb |
COc1c2ccccc2c(OC)c2c1c1c(C)ccc(OC)c1n2C | C1CCCCC1 | 417 | fluodb |
CC(C)(C)c1cc2c3cc(C(C)(C)C)c(-c4cc5cc6c7cccc8cccc(c9cc(C(C)(C)C)cc(c5cc4C(C)(C)C)c96)c87)cc3cc3c4cccc5cccc(c(c1)c23)c54 | CC1CCCCC1 | 446 | fluodb |
CCC1(CC)c2cc(N(C)C)ccc2-c2ccc(C(F)(F)F)cc21 | c1ccccc1 | 346 | fluodb |
CC1=[N+]2C(=C(c3ccccc3)c3c4c5ccccc5c5ccccc5c4c(C)n3[B-]2(F)F)c2c1c1ccccc1c1ccccc21 | CCCCCC | 630 | fluodb |
COc1ccc2c3c(c4ccc(OC)cc4c2c1)C1(c2ccccc2-c2ccccc21)c1ccccc1-3 | C1CCCCC1 | 386 | fluodb |
C[N+](C)=C1C=CC(=c2ccc3n2[B-](F)(F)n2c(ccc2-c2ccccc2)C=3C(F)(F)F)C=C1 | CCCCO | 679 | fluodb |
COC(=O)CCc1c(C)c(C#Cc2cccs2)n2c1C=C1C(C)=C(C)C(C#Cc3cccs3)=[N+]1[B-]2(F)F | CS(C)=O | 675 | fluodb |
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1 | ClCCCl | 692 | fluodb |
Cc1nccnc1C(=O)C=Cc1ccc(OCc2ccccc2)cc1 | CCO | 310 | fluodb |
CN1C(=c2ccc(=c3ccc(=c4ccc(=C5[N+](C)=c6ccccc6=[N+]5C)cc4)cc3)cc2)N(C)c2ccccc21 | O | 312 | fluodb |
C[n+]1c(C=C2C=C(C=Cc3cn(Cc4ccccc4)c4ccccc34)CC(C)(C)C2)sc2ccccc21 | CS(C)=O | 549 | fluodb |
Cc1cccc(C)c1C1=C2C=CC(=[N+]3CCC3)C=C2[Si](C)(C)c2cc(N3CCC3)ccc21 | O | 651 | fluodb |
C[N+]1=C(C=CC2=C3Oc4c(cc5c6c4CCCN6CCC5)C(c4ccccc4C(=O)O)=C3CCC2)C(C)(C)c2c1ccc1ccccc21 | CO | 730 | fluodb |
COc1ccc(-c2nnc(-c3ccn4c(C)nc(Cl)c4c3)o2)cc1 | ClCCl | 305 | fluodb |
CCN/C=C/c1ccc2n1[B-](F)(F)[N+]1=CC=CC1=C2c1c(C)cc(C)cc1C | ClCCl | 555 | fluodb |
N=c1nc(O)c2nc[nH]c2[nH]1 | O | 243 | fluodb |
CC1=[N+]2C(=C(/C=C/c3ccc([N+](=O)[O-])cc3)c3ccc(C)n3[B-]2(F)F)C=C1 | CC#N | 529.5 | fluodb |
CCn1c2ccccc2c2cc(C#Cc3cc(C#Cc4ccc5c(c4)c4ccccc4n5CC)nc(S(C)(=O)=O)n3)ccc21 | Cc1ccccc1 | 411 | fluodb |
Cc1cc(C)c(C2=C3C=CC=[N+]3[B-](F)(F)n3c(SC(C)C)ccc32)c(C)c1 | ClCCl | 536 | fluodb |
CC1(C)c2cc(C=O)ccc2-c2ccc(N3CCC3)cc21 | O | 377 | fluodb |
CCCCCCCC[O+]=C1C=CC(=c2c3c4n(c(=C5C=CC(=[O+]CCCCCCCC)C=C5)c3c3n2[B-](F)(F)N2C(=C3C#N)Oc3ccc(C(C)(C)C)cc32)[B-](F)(F)N2C(=C4C#N)Oc3ccc(C(C)(C)C)cc32)C=C1 | ClC(Cl)Cl | 690 | fluodb |
CN(C)c1ccc(/C=C/C=N/N=C/c2ccc3ccc4cccc5ccc2c3c45)cc1 | CC(C)=O | 418 | fluodb |
CCOC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2ccc(Br)cc2)c1C(=O)OCC | ClCCl | 323 | fluodb |
CCN(CC)c1ccc2nc3ccc(N(CC)CC)cc3[o+]c2c1 | Cc1ccccc1 | 653 | fluodb |
CN(C)c1cccc(-c2ccc(-c3cccc(N(C)C)c3)c3[nH]c(-c4ccc(C=C(C#N)C(=O)O)cc4)nc23)c1 | ClC(Cl)Cl | 274 | fluodb |
CCCCCCN(CCCCCC)c1ccc(C#Cc2ccc(C#N)cc2)cc1 | ClCCl | 385 | fluodb |
COc1cc2c(COC(O)=NCCC(=O)O)cc(=O)oc2c2ccccc12 | CCO | 373 | fluodb |
CC1=CC(/C=C/c2c3ccccc3c(C)c3ccccc23)=[N+]2C1=C(c1ccc(C)cc1)c1c(C)cc(/C=C/c3c4ccccc4c(C)c4ccccc34)n1[B-]2(F)F | CC1CCCO1 | 632 | fluodb |
c1ccc(C2CCN3COc4c5ccccc5c5c6c7c(c2c3c46)C(c2ccccc2)CCN7CO5)cc1 | C1CCOC1 | 405 | fluodb |
COc1ccc(C#Cc2ccc(C#N)cc2)cc1 | CCOC(C)=O | 328 | fluodb |
C[O+]=C1C=CC=CC1=C1c2cc3cc4c5c(c3cc2C2(c3ccccc3Oc3ccccc32)c2cc3c6c7c(cc3cc21)CCCN7CCC6)CCCN5CCC4 | ClCCl | 880 | fluodb |
CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3cc4c(s3)-c3sc5c6c(sc5c3C4(c3ccc(CCCCCC)cc3)c3ccc(CCCCCC)cc3)-c3sc(C=C(C#N)C(=O)O)cc3C6(c3ccc(CCCCCC)cc3)c3ccc(CCCCCC)cc3)cc2)cc1 | C1CCOC1 | 565 | fluodb |
c1ccc2c(-n3c(-c4ccc(-c5ccc(-c6nc7c8ccccc8c8ccccc8c7n6-c6cccc7ccccc67)c6ccccc56)c5ccccc45)nc4c5ccccc5c5ccccc5c43)cccc2c1 | ClCCl | 334 | fluodb |
CC1=CC(C)=[N+]2C1=C(c1ccc(C(=O)NN=C(S)Nc3ccc([N+](=O)[O-])cc3)cc1)c1c(C)cc(C)n1[B-]2(F)F | CC#N | 499 | fluodb |
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(-c3cc4c(s3)-c3sc(/C=C(\C#N)C(=O)O)cc3C4(C)C)s2)s1 | C1CCOC1 | 501 | fluodb |
CC(C)(C)c1cc(/C=C/C=C/C=C2\N(CCC[SH](=O)(O)O)c3ccc([SH](=O)([O-])O)cc3C2(C)CCCC(=O)[O-])c2ccc(N(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])cc2[o+]1 | CCO | 733 | fluodb |
CCCCCC(CC)COc1ccc(-c2ccc(/C(=C\c3ccc(N4c5ccc(-c6cnc(-c7ccc(/C=C(\C#N)C(=O)O)s7)c7nccnc67)cc5C5CCCC54)cc3)c3ccc(-c4ccc(OCC(CC)CCCCC)cc4OC(CC)CCCCC)cc3)cc2)c(OCC(CC)CCCCC)c1 | ClCCl | 571 | fluodb |
CN(C)c1ccc(C#Cc2cc(C#Cc3ccc(C(F)(F)F)cc3)c3ccc4c(C#Cc5ccc(N(C)C)cc5)cc(C#Cc5ccc(C(F)(F)F)cc5)c5ccc2c3c45)cc1 | ClCCl | 509 | fluodb |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.