compound
stringlengths 2
626
| solvent
stringclasses 356
values | lambda_max
float64 162
1.09k
| source
stringclasses 7
values |
|---|---|---|---|
COC1=C2C=C(Cl)C(=[Cl+])N2[B-](F)(F)n2c1cc(Cl)c2Cl
|
ClCCl
| 486
|
fluodb
|
CN(C)c1ccc(C2=C3C=C(c4ccc(C#N)cc4)S[C@]34c3ccccc3[C@H]2c2ccccc24)cc1
|
ClCCl
| 451
|
fluodb
|
CCC12C(=C3C(=C4c5ccc(-c6ccc(C)s6)cc5S(=O)(=O)C41CC)C(F)(F)C(F)(F)C3(F)F)c1ccc(-c3ccc(C)s3)cc1S2(=O)=O
|
CS(C)=O
| 525
|
fluodb
|
CC1(C)c2ccccc2-c2ccc([C@@H]3c4ccc(-c5ccc(-c6ccc(/C=C(\C#N)C(=O)O)s6)s5)c5c4[C@@H](CCC5)N3c3ccccc3)cc21
|
CCO
| 425
|
fluodb
|
F[B-]1(F)n2c(cc(Cl)c2-c2ccccc2)C(c2ccccc2)=C2C=C(Cl)C(c3ccccc3)=[N+]21
|
CC#N
| 558
|
fluodb
|
COc1ccc(-c2sc3c(=C4C=CC(=[O+]C)C=C4)c4n(c3c2-c2ccc(OC)cc2)[B-](F)(F)N2C=c3c(=C5C=CC(=[O+]C)C=C5)c5sc(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)c5n3[B-](F)(F)N2C=4)cc1
|
CCCCCC
| 595
|
fluodb
|
CCCCCCc1cc(-c2ccc3c(c2)Sc2cc(-c4cc(CCCCCC)c(/C=C(\C#N)C(=O)O)s4)ccc2N3c2ccc(/C(=C/c3ccccc3)c3ccccc3)cc2)sc1/C=C(\C#N)C(=O)O
|
C1CCOC1
| 495
|
fluodb
|
N#Cc1c2nc3ccccn3c2nc2nc3ccccn3c12
|
CN(C)C=O
| 490
|
fluodb
|
CCC1=C(C)C2=C(c3c4ccccc4cc4ccccc34)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C
|
ClC(Cl)Cl
| 532
|
fluodb
|
CCN1c2ccc(/C=N/Nc3ccccn3)cc2Sc2cc(-c3ccc(C#N)cc3)ccc21
|
ClCCl
| 388
|
fluodb
|
CCn1c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)s3)cc2c2cc(-c3ccc(-c4ccc(N(c5ccc(-c6cccs6)cc5)c5ccc(-c6cccs6)cc5)cc4)s3)ccc21
|
ClC(Cl)Cl
| 379
|
fluodb
|
CCN(CC)c1ccc(-c2nc3c(c4c2-c2ccccc2CC4)-c2ccccc2CC3)cc1
|
Cc1ccccc1
| 359
|
fluodb
|
C[O+]=C1C=CC(=C2c3cccn3[B-](F)(F)n3cc(Br)cc32)C=C1
|
ClCCl
| 514
|
fluodb
|
CN(C)c1cccc2c1-c1ccccc1C2=O
|
c1ccccc1
| 433
|
fluodb
|
CCc1c(C)[nH]c(C2=[N+]3C(=Cc4c(C)c(CC)c(/C=C/c5ccc(N(C)C)cc5)n4[B-]3(F)F)c3ccccc32)c1C
|
C1CCOC1
| 720
|
fluodb
|
N#CC(=Cc1ccc(N(c2ccccc2)c2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)cc2)cc1)C(=O)O
|
CN(C)C=O
| 390
|
fluodb
|
CCN1C(=CC2=C([O-])C(=CC3=[N+](C)c4ccccc4C3(C)C)C2=O)Sc2ccccc21
|
ClC(Cl)Cl
| 649
|
fluodb
|
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1
|
CC(C)CO
| 588
|
fluodb
|
CC1=CC(C)=[N+]2C1=C(Cc1ccc(C(F)(F)F)cc1)c1c(C)cc(C)n1[B-]2(F)F
|
Cc1ccccc1
| 507
|
fluodb
|
CCc1c(C)c2n(c1C)[B-](F)(F)[N+]1=CC=CC1=C2C
|
CC(C)=O
| 495
|
fluodb
|
N#C/C(=C\C=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1
|
CN(C)C=O
| 376
|
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
|
ClCCl
| 532
|
fluodb
|
Cc1cc2n(c1-c1ccc(C#CCCCCC(=O)ON3C(=O)CCC3=O)s1)[B-](F)(F)n1c(cc(C)c1=C1C=CC=[S+]1)=C2
|
CS(C)=O
| 617
|
fluodb
|
CCOC(=O)/C(C1=C2C=CC=[N+]2[B-](F)(F)n2cccc21)=C(/C)O
|
CO
| 505.5
|
fluodb
|
Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ccc4ccc(OCCCNCCNc5ccnc6cc(Cl)ccc56)cc4c32)cc1
|
CO
| 330
|
fluodb
|
CCCCCC1=C(C)C2=Cc3c(Oc4ccc(N(C)C)cc4)cc(-c4ccc[nH]4)n3[B-](F)(F)[N+]2=C1C
|
ClCCl
| 567
|
fluodb
|
Nc1ccc(Nc2nc(=Nc3cccc4ccccc34)[nH]c(=Nc3cccc4ccccc34)[nH]2)cc1
|
ClCCl
| 295
|
fluodb
|
CCCCCCCCN1C(=O)c2ccc3c4c(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc5c6c(ccc(c7c(-c8ccc(-n9c%10ccccc%10c%10ccccc%109)cc8)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCC)C5=O
|
ClC(Cl)Cl
| 561
|
fluodb
|
CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)C(C)(C)c2cc(C=O)ccc2-3)CC1
|
O
| 377
|
fluodb
|
CC[B-]1(CC)n2c(C)c(/C=C/c3c(C)c4n(c3C)[B-](CC)(CC)[N+]3=C(C)C=C(C)C3=C4c3ccccc3)c(C)c2C(c2ccccc2)=C2C(C)=CC(C)=[N+]21
|
ClCCl
| 554
|
fluodb
|
Cc1cc(/C=C/c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)n2c1C=C1C=CC=[N+]1[B-]2(F)F
|
CS(C)=O
| 557
|
fluodb
|
Cc1cc(O)c(C(=O)/C=C/c2ccccc2O)c(=O)o1
|
CC#N
| 359
|
fluodb
|
CCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
|
CC#N
| 405.5
|
fluodb
|
C#CC[NH+]=C1c2cccn2[B-](F)(F)n2cccc21
|
CCOC(C)=O
| 408.5
|
fluodb
|
COc1ccc(SC2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1
|
CCCCCC
| 495
|
fluodb
|
CN(C)/C=N\c1ccc2c3c(cccc13)C(=O)c1ccccc1-2
|
CO
| 470
|
fluodb
|
CCCCCCCCN1/C(=C/C2/C(=C(/C#N)C(=O)OCC)C(=CC3=[N+](CCCCCCCC)c4cccc(C(=O)O)c4C3(C)C)C2[O-])C(C)(C)c2cc(C(=O)O)ccc21
|
CCO
| 703
|
fluodb
|
CCCSC1=[N+]2C(=C(c3ccccc3)c3cc(SC#N)c(SCCC)n3[B-]2(F)F)C=C1
|
CCCCCC
| 556
|
fluodb
|
CCn1c2ccccc2c2cc(C#Cc3cc(C#Cc4ccc5c(c4)c4ccccc4n5CC)nc(OC)n3)ccc21
|
CCOC(C)=O
| 384
|
fluodb
|
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
|
CC#N
| 418
|
fluodb
|
Cc1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cc(I)cc32)cc1
|
OC(F)(F)CF
| 513
|
fluodb
|
CN(C)c1ccc(/C=C/c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1
|
C1COCCO1
| 369
|
fluodb
|
CCCCOC(=O)CCC[n+]1c(C=C2C(=O)C(C=C3N(C)c4ccccc4C3(C)C)=C2C(=C=[N-])C#N)sc2ccccc21
|
CS(C)=O
| 680
|
fluodb
|
CCCCCCOc1cc(N(CC)CC)ccc1/C=C(\C#N)c1ccc(/C=C/C(=C(C#N)C#N)c2ccc3c(c2)c2ccccc2n3CC)s1
|
ClCCl
| 570
|
fluodb
|
CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4ccc(-c5c(C)cc(C(=O)O)cc5C)c5nsnc45)s3)cc2)cc1
|
ClCCl
| 480
|
fluodb
|
CCCc1cn(-c2ccc3n2[B-](F)(F)[N+]2=C(NCc4ccccc4OCC)C=CC2=C3c2ccc(N)cc2)nn1
|
C1CCCCC1
| 524
|
fluodb
|
CC1=CC(c2ccc3ccccc3c2)=[O+][B-]2(OC(=O)C(=O)O2)O1
|
CC#N
| 400
|
fluodb
|
c1ccc(N=c2[nH]c(=Nc3ccccc3)[nH]c(=Nc3ccc4cc5ccccc5cc4c3)[nH]2)cc1
|
CC#N
| 401
|
fluodb
|
CCCCCCCCCC[C@]1(CCCCCCCC)C(C=C2C(=O)C(C=C3N(C)c4ccc5cc(C(=O)[O-])ccc5c4C3(C)C)=C2O)=[N+](C)c2cc3c(cc21)-c1ccccc1C3(CCCCCCCC)CCCCCCCC
|
ClCCl
| 679
|
fluodb
|
c1cc2cc(-c3ccncc3)c3cccc4c(-c5ccncc5)cc(c1)c2c34
|
Cc1ccccc1
| 344
|
fluodb
|
Oc1ccccc1/C=N/c1ccc(Cn2cncn2)cc1
|
CC(C)O
| 294
|
fluodb
|
c1cnc(-c2c3ccccc3c(-c3cncnc3)c3ccccc23)nc1
|
CCO
| 391
|
fluodb
|
O=C1C=CC=C[N+]1=C1C=CC2=C(c3ccco3)c3ccc(-n4ccccc4=O)n3[B-](F)(F)N21
|
Cc1ccccc1
| 550
|
fluodb
|
Cc1cccc(N(c2ccc(/C=C/C=C/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2)c2ccc(C)c(C)c2)c1
|
CS(C)=O
| 503
|
fluodb
|
C#CC1=CC(=[O+]CCCC)C(=C=C=c2ccc(=C3c4c(C)c(CC)c(C)n4[B-](F)(F)n4c(C)c(CC)c(C)c43)cc2)C=C1OCCCC
|
ClC(Cl)Cl
| 528
|
fluodb
|
CN(C)c1ccc(/C=C/c2nc3cnccn3c2NC2CCCCC2)cc1
|
CS(C)=O
| 407
|
fluodb
|
CCC1=C(C)C2=C(C)c3cc(SC#N)c(NCc4ccc(OC)cc4)n3[B-](F)(F)[N+]2=C1C
|
CO
| 562
|
fluodb
|
C[N+](C)=C1C=CC(=CC=C2C=CN(CCCCCN3C=CC(=CC=C4C=CC(=[N+](C)C)C=C4)C=C3)C=C2)C=C1
|
c1ccncc1
| 490
|
fluodb
|
COc1cc(/C=C/c2nc3ccccc3o2)c(OC)cc1/C=C/c1nc(C)nc(/C=C/c2cc(OC)c(/C=C/c3nc4ccccc4o3)cc2OC)n1
|
C1CCOC1
| 431
|
fluodb
|
Clc1nc(=Nc2ccccc2)[nH]c(=Nc2ccc3cc4ccccc4cc3c2)[nH]1
|
C1COCCO1
| 398
|
fluodb
|
Fc1ccc(-c2cc(-c3ccc(F)cc3)c3ccc4c(-c5ccc(F)cc5)cc(-c5ccc(F)cc5)c5ccc2c3c54)cc1
|
C1CCCCC1
| 387
|
fluodb
|
CC1=C2C=CC(/C=C/c3ccccc3)=[N+]2[B-](F)(F)n2c(C)cc(C)c21
|
ClC(Cl)Cl
| 559
|
fluodb
|
CCCCCCc1cc(-c2cc(CCCCCC)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)sc1/C=C(\C#N)C(=O)O
|
ClCCl
| 449
|
fluodb
|
CCCCCCC(CCCCCC)N1C(=O)c2cccc3c(-c4ccc(-c5ccc(OC)cc5)cc4)ccc(c23)C1=O
|
CCCCO
| 366
|
fluodb
|
COc1ccc(C2CC(c3ccc(O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
|
CN(C)C=O
| 361
|
fluodb
|
CC(=O)c1ccn2c3c(c(-c4ccccc4)c2c1)CN(CCCN=C(O)OC(C)(C)C)C3=O
|
CO
| 403
|
fluodb
|
Cc1cc(/C=C/c2ccc(C)c3ccccc23)n2c1C=C1C=CC=[N+]1[B-]2(F)F
|
CS(C)=O
| 566.5
|
fluodb
|
c1csc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1
|
CCCCCCCCCCCCCC
| 391
|
fluodb
|
CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4ccc(/C=C(\C#N)C(=O)O)s4)s3)cc2)cc1
|
CCO
| 458
|
fluodb
|
COC(=O)C(Cc1ccc2oc(-c3ccc(N(C)C)cc3)nc2c1)N=C(O)OC(C)(C)C
|
c1ccccc1
| 343
|
fluodb
|
Oc1ccc(OC2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1
|
C1CCCCC1
| 458
|
fluodb
|
C[O+]=C1C=CC(=C2c3cc(Br)c(/C=C/c4ccc(C(F)(F)F)cc4)n3[B-](F)(F)N3C2C=C(Br)C3/C=C/c2ccc(C(F)(F)F)cc2)C=C1
|
C1CCCCC1
| 645
|
fluodb
|
CCC1(CC)c2cc(C=C(C#N)C#N)ccc2-c2ccc(N(C)C)cc21
|
CS(C)=O
| 490
|
fluodb
|
CCCCn1c2cc(-c3ccc(-c4cccnc4)s3)ccc2c2ccc(N(c3ccccc3)c3ccccc3)cc21
|
C1COCCO1
| 396
|
fluodb
|
CC1(C)c2ccccc2N(c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c2ccccc21
|
Cc1ccccc1
| 375
|
fluodb
|
N#CC(=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1nc2ccc(C(=O)O)cc2[nH]1
|
CN(C)C=O
| 413
|
fluodb
|
CC(C)(C)c1c2ccc3[nH]c4c(ccc5c(C(C)(C)C)c(ccc6[nH]c7c(ccc1c7n2)c6C(C)(C)C)nc54)c3C(C)(C)C
|
Cc1ccccc1
| 764
|
fluodb
|
CCCCCCCCn1nc2c(-c3ccc4c(c3)C3CCCC3N4c3ccc(C)cc3)ccc(-c3cc4c(s3)C(CCCCCCCC)(CCCCCCCC)c3cc(/C=C(\C#N)C(=O)O)sc3-4)c2n1
|
ClCCl
| 514
|
fluodb
|
c1ccc2[nH]c(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccccc7[nH]6)cc5)cc4)cc3)nc2c1
|
CN(C)C=O
| 349
|
fluodb
|
CN(C)c1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1
|
CN(C)C=O
| 427
|
fluodb
|
Cc1ccccc1-c1c2ccc(N3CCCC3)cc2[o+]c2cc(N3CCCC3)ccc12
|
ClCCl
| 558
|
fluodb
|
CCCCCCCCCCCCc1cc(-c2ccc(N3c4ccccc4C4C5CCC(C5)C43)cc2)sc1-c1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)s1
|
ClCCl
| 526
|
fluodb
|
N#C/C(=C\c1ccc(-c2ccc(-c3ccc(-c4ccc(N(c5ccc6c(c5)OCCO6)c5ccc6c(c5)OCCO6)cc4)s3)s2)cc1)C(=O)O
|
ClCCl
| 472
|
fluodb
|
Cc1cc(O)c(C(C)C)cc1/N=C/c1ccc([N+](=O)[O-])cc1
|
C1COCCO1
| 393
|
fluodb
|
CCC1=C(C)C2=Cc3cscc3B(O)N2C1=O
|
ClC(Cl)Cl
| 355
|
fluodb
|
CC1(C)CC(NCc2ccc3ccc4cccc5ccc2c3c45)CC(C)(C)N1[O]
|
CC#N
| 341
|
fluodb
|
CCC1=C(C)C2=C(c3ccc(CCCOC(C)=O)cc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C
|
CC(C)=O
| 521.4
|
fluodb
|
CCCCCCOc1ccc2c(c1)Oc1cc(/C=C(\C#N)C(=O)O)ccc1N2c1ccc(OC)cc1
|
ClCCl
| 500
|
fluodb
|
Cc1cc(/C=C/c2cc(Br)ccc2O)n2c1C=C1C=CC=[N+]1[B-]2(F)F
|
CS(C)=O
| 562
|
fluodb
|
c1ccc(-c2cc3ccccc3p2-c2ccccc2)cc1
|
C1CCOC1
| 321
|
fluodb
|
CC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1
|
ClCCl
| 509
|
fluodb
|
CCCC1(CCC)c2cc(-c3nc(-c4ccc5c(c4)C(CCC)(CCC)c4cc(N(c6ccccc6)c6ccccc6)ccc4-5)nc(-c4ccc5c(c4)C(CCC)(CCC)c4cc(N(c6ccccc6)c6ccccc6)ccc4-5)n3)ccc2-c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)s3)cc21
|
ClC(Cl)Cl
| 425
|
fluodb
|
CC(C)(C)c1ccc(-c2nc3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc4c3n2-c2ccc(C(C)(C)C)cc2)cc1
|
CC#N
| 329
|
fluodb
|
CCN(CC)/C(C)=N\c1ccc2c3c(cccc13)C(=O)c1ccccc1-2
|
CCO
| 473
|
fluodb
|
CCN(CC)c1ccc2c(c1)oc(=O)c1cc3c(-c4ccccc4)nn(C)c3nc12
|
ClCCl
| 350
|
fluodb
|
COc1ccc2c(c1)[nH]c1c3[nH]c4cc(OC)ccc4c3c3nsnc3c21
|
Cc1ccccc1
| 425
|
fluodb
|
COc1ccc(-c2nc(=N)[nH]c(C#N)c2C#N)cc1OC
|
CCOC(C)=O
| 356
|
fluodb
|
CCCCCc1cn(CC[N+](CCn2cc(CCCCC)nn2)=C2C=CC(=C3c4cccn4[B-](F)(F)n4cccc43)C=C2)nn1
|
C1CCOC1
| 496
|
fluodb
|
F[B-]1(F)n2c(ccc2-c2ccc3ccccc3c2)C(c2c(Cl)cccc2Cl)=C2C=CC=[N+]21
|
Cc1ccccc1
| 557
|
fluodb
|
CC1(C)c2cc(C=C(C#N)C(=O)O)ccc2-c2ccc(-c3sc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4c3OCCO4)cc21
|
C1CCOC1
| 443
|
fluodb
|
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