compound
stringlengths 2
626
| solvent
stringclasses 356
values | lambda_max
float64 162
1.09k
| source
stringclasses 7
values |
|---|---|---|---|
CN(C)c1ccc(C#Cc2ccc3ccc4c(C#Cc5ccc(N(C)C)cc5)ccc5ccc2c3c54)cc1
|
CCCCCC
| 439
|
fluodb
|
CC(=O)c1ccc2cc(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c4ncnc(N)c34)ccc2c1
|
CC#N
| 344
|
fluodb
|
COc1ccccc1-c1nc(-c2ccccc2)c2ccccn12
|
CC#N
| 374
|
fluodb
|
C#CC1=C(C)C2=C(C)c3c(C)c(C#C)c(C)n3[B-](F)(F)[N+]2=C1C
|
CC(C)=O
| 527
|
fluodb
|
COC(=O)c1ccn2c(NC3CCCCC3)c(-c3ccc(OC)cc3O)nc2c1
|
CS(C)=O
| 391
|
fluodb
|
CC1=C(c2ccc[se]2)C(C)=[N+]2C1=C(c1c(C)cc(C)cc1C)c1c(C)c(-c3ccc[se]3)c(C)n1[B-]2(F)F
|
Cc1ccccc1
| 534
|
fluodb
|
O=S(=O)([O-])c1ccccc1/C=C/c1ccc(-c2nnc(-c3ccc(/C=C/c4ccccc4S(=O)(=O)[O-])cc3)o2)cc1
|
C1CCOC1
| 346
|
fluodb
|
CCn1c2ccccc2c2cc(C3=[O+][B-](F)(F)OC(C)=C3)ccc21
|
Cc1ccccc1
| 402
|
fluodb
|
C[O+]=C1C=CC2=C3O[B-](F)(F)OC(C#Cc4cc5ccccc5c5ccccc45)=C3CCC2=C1
|
ClCCl
| 465
|
fluodb
|
CC(C)(C)c1ccc2c(c1)c1cccc3cnc2n31
|
CO
| 424
|
fluodb
|
CCCCCCn1c(=CC2C(=O)C(=C[N+]3=C(CC)c4ccc(C(=O)O)cc4C3(CCCC)CCCC)C2O)c2cccc3cccc1c32
|
CCO
| 770
|
fluodb
|
CCCCN1C(=O)C2=C(c3ccc(-c4ccccc4)cc3)N=C(O)C2=C1c1ccc(-c2ccccc2)cc1
|
ClCCl
| 485
|
fluodb
|
COc1ccc(-c2cc(-c3ccc(C)cc3)nc3c(C#N)c(N4CCCC4)[nH]c(=N)c23)cc1
|
CC(C)=O
| 420
|
fluodb
|
N#CC(C#N)=C1C=C(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)OC(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)=C1
|
ClC(Cl)Cl
| 489
|
fluodb
|
Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1
|
ClCCl
| 326
|
fluodb
|
F[B-]1(F)n2c(ccc2N2CCCCC2)C(c2c(Cl)cccc2Cl)=C2C=CC=[N+]21
|
CC#N
| 471
|
fluodb
|
COc1ccc(N(C)c2ccc3c(c2)[Si](C)(C)C2=CC(=[N+](C)c4ccc(OC)cc4)C=CC2=C3c2ccccc2C)cc1
|
CCO
| 660
|
fluodb
|
Cc1cc(O)c(C(C)C)cc1/N=C/c1ccc(C(F)(F)F)cc1
|
CN(C)C=O
| 364
|
fluodb
|
N#Cc1cnc(-c2c3ccccc3c(-c3ncc(C#N)cn3)c3ccccc23)nc1
|
ClCCl
| 394
|
fluodb
|
Cc1nc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)n1
|
C1CCOC1
| 343
|
fluodb
|
CSc1sc(C(C)=O)c2nnnc(O)c12
|
CO
| 396
|
fluodb
|
Cc1ccc(C2=C3C=CC(/C=C/c4ccccc4)=[N+]3[B-](F)(F)n3c(/C=C/c4ccccc4)ccc32)cc1
|
C1CCOC1
| 632
|
fluodb
|
CC(C)n1nc(C#CC(=O)c2ccc3cc(N(C)C)ccc3c2)c2c(N)ncnc21
|
O
| 482
|
fluodb
|
CCN(CC)c1ccc2ccc(=O)oc2c1
|
CN(C)C=O
| 379
|
fluodb
|
CC1=[N+]2C(=C(c3c4ccccc4cc4ccccc34)c3ccc(C)n3[B-]2(F)F)C=C1
|
Cc1ccccc1
| 519
|
fluodb
|
O=C(O)c1cc(C(=O)O)cc(-c2nc(-c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)nc(-c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)n2)c1
|
CN(C)C=O
| 451
|
fluodb
|
C[N+](C)=C1C=CC(=CC=C2C=CN(CCCOCC(COCCCN3C=CC(=CC=C4C=CC(=[N+](C)C)C=C4)C=C3)(COCCCN3C=CC(=CC=C4C=CC(=[N+](C)C)C=C4)C=C3)COCCCN3C=CC(=CC=C4C=CC(=[N+](C)C)C=C4)C=C3)C=C2)C=C1
|
C1COCCO1
| 460
|
fluodb
|
CC(C)(C)c1ccc(/C=c2\o/c(=C\c3ccccc3)c3ccccc23)cc1
|
ClCCl
| 375
|
fluodb
|
B1Nc2cccc3c2-n2c1ccc2BN3
|
ClCCl
| 316
|
fluodb
|
CN(C)c1ccc2ccc3oc(=O)c(-c4ccccc4)nc3c2c1
|
c1ccccc1
| 474
|
fluodb
|
O=[N+]([O-])c1ccc[nH]1
|
O
| 350
|
fluodb
|
COc1cc(N(c2ccccc2)c2ccccc2)ccc1C=C(C#N)C#N
|
ClC(Cl)Cl
| 449
|
fluodb
|
CCCCCCN(CCCCCC)c1ccc2cc3cc(C(=O)CC)ccc3cc2c1
|
CCCO
| 456
|
fluodb
|
CCOC(=O)C1=C2C(C)=CC(C)=[N+]2[B-](F)(F)n2c(C)cc(C)c21
|
CS(C)=O
| 509
|
fluodb
|
c1ccc2c(c1)c1ccccc1n2-c1cc(-c2nc3ccccn3n2)cc(-n2c3ccccc3c3ccccc32)c1
|
Cc1ccccc1
| 338
|
fluodb
|
CN(C)c1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1
|
CC#N
| 419
|
fluodb
|
COc1cc2c(COC(=O)[C@H](C)N=C(O)OCc3ccccc3)cc(=O)oc2c2ccccc12
|
CCO
| 375
|
fluodb
|
C/C(=N\Nc1ccc(C#N)cc1)c1ccccn1
|
ClC(Cl)Cl
| 343
|
fluodb
|
CCC1(CC)c2cc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)ccc2-c2c1c1c(c3c2C(CC)(CC)c2cc(N(c4ccccc4)c4ccccc4)ccc2-3)C(CC)(CC)c2cc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)ccc2-1
|
CC#N
| 359
|
fluodb
|
CC1=CC(C)=[N+]2C1=C(c1ccccc1)c1c(C)c(/C=C/C3=CC(/C=C/c4c(C)c5n(c4C)[B-](F)(F)[N+]4=C(C)C=C(C)C4=C5c4ccccc4)=[O+][B-](F)(F)O3)c(C)n1[B-]2(F)F
|
C1CCOC1
| 615
|
fluodb
|
N#CC(C#N)=CNc1cccc(F)c1
|
CS(C)=O
| 319
|
fluodb
|
C[O+]=C1C=CC(=C2c3c(C)cc(C)n3[B-](F)(F)n3c(C)cc(C)c32)c2ccccc21
|
CCCCCC
| 504.5
|
fluodb
|
COc1cc(Cl)cc(/C=C/c2cc(C)c3n2[B-](F)(F)[N+]2=CC=CC2=C3)c1O
|
CS(C)=O
| 564
|
fluodb
|
c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nc(-c5ccccn5)n(-c5ccccc5)n4)cc3)cc2)cc1
|
ClCCl
| 349
|
fluodb
|
COc1cc2cc(C#Cc3ccc([N+](=O)[O-])cc3)c(C#Cc3ccc([N+](=O)[O-])cc3)cc2cc1OC
|
ClC(Cl)Cl
| 362
|
fluodb
|
CCCCCCc1cc(-c2cc3c4nn(CC(CC)CCCC)nc4c4cc(-c5cc6c(s5)c5ccccc5n6CC(CC)CCCC)sc4c3s2)sc1/C=C(/C#N)C(=O)O
|
C1CCOC1
| 469
|
fluodb
|
CCc1c(C)[nH]c(C2=[N+]3C(=C(C)c4c(C)c(CC)c(C)n4[B-]3(F)F)c3ccccc32)c1C
|
CC#N
| 610
|
fluodb
|
CCOC(=O)CCCCCn1c2ccccc2c(=O)c2cc3c(cc21)c(=O)c1ccccc1n3CC
|
CO
| 528
|
fluodb
|
Cc1ccc(-c2ccc(C(=O)NC(C)(C)C)c3c2ccc2c4ccccc4c4ccccc4c23)cc1
|
ClCCl
| 341
|
fluodb
|
COC(=O)c1[nH]c(-c2ccccc2)c2nnc3ccc(OC)cc3c12
|
ClCCl
| 392
|
fluodb
|
CC(C)CCOc1ccc(N2c3ccccc3Sc3cc(/C=C/c4nc5cc(C(=O)O)c(C(=O)O)cc5nc4/C=C/c4ccc5c(c4)Sc4ccccc4N5c4ccc(OCCC(C)C)cc4)ccc32)cc1
|
C1CCOC1
| 471
|
fluodb
|
F[B-]1(F)n2c(c(-c3ccccc3)c3c2-c2ccccc2SC3)N=C2C(c3ccccc3)=C3CSc4ccccc4C3=[N+]21
|
ClC(Cl)Cl
| 706
|
fluodb
|
C[N+](C)=C1C=CC(=C2c3cccn3[B-](F)(F)n3cccc32)C=C1
|
CS(C)=O
| 487
|
fluodb
|
CCc1c(C)c2n(c1C)[B-](F)(F)[N+]1=CC(I)=CC1=C2
|
OCC(F)(F)F
| 504
|
fluodb
|
N#CC(=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
|
C1CCCCC1
| 419
|
fluodb
|
CCC1(CC)c2cc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)ccc2-c2c1c1c(c3c2C(CC)(CC)c2cc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)ccc2-3)C(CC)(CC)c2cc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)ccc2-1
|
C1CCOC1
| 362
|
fluodb
|
F[B-]1(F)Oc2ccccc2-c2cnc3ccccc3[n+]21
|
Cc1ccccc1
| 407
|
fluodb
|
CN(C)c1ccc(-c2ccc(C=O)cc2)cc1
|
Cc1ccccc1
| 368
|
fluodb
|
CN(C)c1ccc(/C=C/c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1
|
CCOC(C)=O
| 387
|
fluodb
|
Cc1cc(C)c(C2=C3C=CC(c4ccc[nH]4)=[N+]3[B-](F)(F)n3cccc32)c(C)c1
|
C1CCOC1
| 575
|
fluodb
|
CCCCn1c2cc(-c3ccc(-c4ccc5c(c4)C(CC)(CC)c4cc(/C=C(\C#N)C(=O)O)ccc4-5)s3)ccc2c2ccc(N(c3ccccc3)c3ccccc3)cc21
|
ClCCl
| 420
|
fluodb
|
CC1(C)c2ccccc2N(c2ccc(-c3cccc(C#N)c3)cc2)c2ccccc21
|
Cc1ccccc1
| 344
|
fluodb
|
O=P1(c2ccccc2)C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=Cc2c3ccc4cccc5ccc(c6cc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)n1c26)c3c45
|
C1CCCCC1
| 434
|
fluodb
|
COCCOc1ccc(OCCOC)c(C=O)c1
|
CC(C)O
| 349
|
fluodb
|
O=C1O/C(=C\c2ccccc2)c2ccccc21
|
CC#N
| 335
|
fluodb
|
COc1ccc(C2=C(c3ccc(OC)cc3)C(C)(C)c3ccccc32)cc1
|
C1CCCCC1
| 283
|
fluodb
|
N#CC(C#N)=C(/C=C/c1ccc(N(c2ccccc2)c2ccc(/C=C/C(=C(C#N)C#N)c3ccccc3)cc2)cc1)c1ccccc1
|
CCO
| 514
|
fluodb
|
Brc1ccc(-c2nc3sc4ccccc4c3s2)cc1
|
CS(C)=O
| 353
|
fluodb
|
CCCCCC(CC)COc1ccc(-c2ccc(/C(=C\c3ccc(N4c5ccc(-c6ncc(-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
| 557
|
fluodb
|
CN(C)c1ccc2cc3ccc(N(C)C)cc3[o+]c2c1
|
CCO
| 547
|
fluodb
|
CCCCC1=Cc2c3ccc4cccc5ccc(c6cc(-c7ccccc7)n(c26)P1(=O)c1ccccc1)c3c45
|
C1CCCCC1
| 430
|
fluodb
|
Cc1cc(/C=C/c2ccc(S(C)(=O)=O)cc2)n2c1C=C1C=CC=[N+]1[B-]2(F)F
|
CS(C)=O
| 566
|
fluodb
|
COc1cccc(C2=CC3=C(c4c(C)cc(C)cc4C)c4cc(-c5cccc(OC)c5)c(-c5cccc(OC)c5)n4[B-](F)(F)[N+]3=C2c2cccc(OC)c2)c1
|
Cc1ccccc1
| 596
|
fluodb
|
CCCCCCCCc1cc(/C=C(/C#N)C(=O)O)sc1-c1ccc(-c2sc(-c3ccc4c(c3)c3nc5ccccc5nc3n4CC(CC)CCCC)cc2CCCCCCCC)s1
|
ClCCl
| 480
|
fluodb
|
CCCSC(=O)c1ccc(C(=O)SCCC)nc1
|
CC#N
| 613
|
fluodb
|
CC1(C)CC(=O)c2ccccc2N1
|
CC#N
| 372
|
fluodb
|
COc1ccc(N2c3ccc(-c4cc5sc6cc(C=C(C#N)C(=O)O)sc6c5s4)cc3C3CCCC32)cc1
|
CCO
| 485
|
fluodb
|
CC(=O)O[B-]1(OC(C)=O)OC(/C=C/c2ccc(C)cc2)=CC(/C=C/c2ccc(C)cc2)=[O+]1
|
Cc1ccccc1
| 436
|
fluodb
|
Cc1cc(C)c(B2c3cc(C(C)(C)C)ccc3-c3c(-c4ccccc4)ccc4cc(C(C)(C)C)cc2c34)c(C)c1
|
C1CCCCC1
| 406
|
fluodb
|
COC(=O)c1c(C(=O)OC)c2ccc(C)nn2c1C
|
C1CCCCC1
| 380.2
|
fluodb
|
O=[N+]([O-])c1ccc(/C=C/N(c2ccccc2)c2ccccc2)cc1
|
ClC(Cl)Cl
| 438
|
fluodb
|
CCCCNc1ccc(NCCCC)c2c1C(=O)c1ccccc1C2=O
|
C1CCCCC1
| 646
|
fluodb
|
CCC1(CC)c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)cc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
|
C1CCCCC1
| 544
|
fluodb
|
CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc(N(CC)CC)ccc12
|
CN(C)C=O
| 560
|
fluodb
|
CC1=CC(C)=[N+]2C1=Cc1c(C)c(C=C(Br)Br)c(C)n1[B-]2(F)F
|
Cc1ccccc1
| 520
|
fluodb
|
CC(=O)OC[C@H]1O[C@@H](OCCn2cc(CNC3=C4C=CC=[N+]4[B-](F)(F)n4cccc43)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
|
O
| 400.5
|
fluodb
|
CC(C)=CC(=O)c1cc2c(cc1F)NC(C)(C)CC2=O
|
CC#N
| 356
|
fluodb
|
COc1ccc(-c2cccc3cnc(-c4ccc(C#N)cc4)n23)cc1
|
ClCCl
| 329
|
fluodb
|
COc1ccc(/C=C/c2cc(C)c3n2[B-](F)(F)[N+]2=CC=CC2=C3)c2ccccc12
|
CS(C)=O
| 575
|
fluodb
|
CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(/C=C(\C#N)c2ccc(-c4ccc(/C=C(/C#N)C(=O)O)s4)s2)c(=O)oc31
|
CCO
| 552
|
fluodb
|
C[O+]=C1C=CC(=C2c3cc(-c4ccc(C=O)cc4)c(/C=C/c4ccc(C(F)(F)F)cc4)n3[B-](F)(F)N3C2C=C(c2ccc(C=O)cc2)C3/C=C/c2ccc(C(F)(F)F)cc2)C=C1
|
C1CCCCC1
| 645
|
fluodb
|
CCC1(CC)c2cc(C=C(C#N)C(=O)O)sc2-c2sc(-c3ccc(N(c4ccc(N(C)C)cc4)c4ccc(N(C)C)cc4)cc3)cc21
|
ClC(Cl)Cl
| 521
|
fluodb
|
CCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2cc(C=C(C#N)C#N)c3cccc4c5cccc6c(C=C(C#N)C#N)cc1c(c65)c2c34
|
Cc1ccccc1
| 584
|
fluodb
|
C=CCNc1ccc2c(ccc3[o+]c4cc(N(C)C)ccc4nc32)c1
|
CCO
| 601
|
fluodb
|
C[N+]1=C(C=CC2=C3Oc4c(cc5c6c4CCCN6CCC5)C(c4ccccc4C(=O)O)=C3CCC2)C(C)(C)c2c1ccc1ccccc21
|
CC#N
| 742
|
fluodb
|
CC1=CC(/C=C/c2ccc(N(C)C)cc2)=[N+]2C1=C(c1ccc(C#CCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)c1c(C)cc(/C=C/c3ccc(N(C)C)cc3)n1[B-]2(F)F
|
CC#N
| 701
|
fluodb
|
CC1(C)OC(=O)C(=CC=CC=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C(=O)O1
|
ClCCl
| 576
|
fluodb
|
CCN(CC)c1ccc(/C=C/C2=c3c(=O)oc4cc(N(CC)CC)ccc4c3=[O+][B-](F)(F)O2)cc1
|
CC(C)=O
| 584
|
fluodb
|
Oc1n[nH]c2c1cnc1c2c(-c2ccc(Cl)cc2)nn1-c1ccccc1
|
CS(C)=O
| 384
|
fluodb
|
CC[Si](CC)(CC)C1=CC2=C(c3c(C)cc(C)cc3C)c3cc([Si](CC)(CC)CC)cn3[B-](F)(F)[N+]2=C1
|
C1CCOC1
| 515
|
fluodb
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.