compound stringlengths 2 626 | solvent stringclasses 356
values | lambda_max float64 162 1.09k | source stringclasses 7
values |
|---|---|---|---|
O=Cc1ccc2ccc3cccc4ccc1c2c34 | ClC(Cl)Cl | 394 | fluodb |
CC(O)=Nc1ccc2c3c(cccc13)C(=O)c1ccccc1-2 | CCOCC | 418 | fluodb |
CCCCCCOc1ccc2c(c1)Sc1cc(-c3ccc(-c4ccc(/C=C(\C#N)C(=O)O)cc4)c4nsnc34)ccc1N2CCCC | C1CCOC1 | 462 | fluodb |
C=CCn1c(=O)c2c(nc(/C=C/C(=O)OCCCC)n2C)n(C)c1=O | ClCCl | 351 | fluodb |
CCc1cccc(CC)c1-c1c2ccccc2c(C#Cc2ccccc2)c2cc3ccccc3cc12 | ClCCl | 523 | fluodb |
CCC1=C(C)C(=O)NC1=Cc1[nH]c(C(C)(C)c2[nH]c(C=C3NC(=O)C(C)=C3CC)c(C)c2CC(=O)O)c(CC(=O)O)c1C | c1ccccc1 | 438 | fluodb |
CCOC(=O)COc1ccc(/C=C/C2=C3c4ccccc4C(c4ccc[nH]4)=[N+]3[B-](F)(F)n3ccc(C)c32)cc1 | Cc1ccccc1 | 592 | fluodb |
CC1(C)OC(=C(C#N)C#N)C(Sc2ccccc2)=C1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1 | CC(C)=O | 497 | fluodb |
CCCC1=C(CCC)c2cccc3c2c(cc2nc4ccccc4nc23)O1 | ClCCl | 499 | fluodb |
Cc1cc(C)n2c1C(=C1C=CC(=[N+]3CCCCC3)C=C1)c1c(C)cc(C)n1[B-]2(F)F | CC(=O)C(C)(C)C | 496 | fluodb |
Cc1ccc(-c2nnc(-c3ccc4ccc5cccc6ccc3c4c56)o2)cc1 | CC#N | 390 | fluodb |
c1cc(-c2ccncc2)ccn1 | CC#N | 238 | fluodb |
O=C1N=C(O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12 | C1CCOC1 | 450 | fluodb |
COc1ccc2n1[B-](F)(F)N1C(=[O+]C)C=CC1=C2c1ccc(C)cc1 | ClC(Cl)Cl | 516 | fluodb |
CCN1C(=CC2=C([O-])C(=CC3=[N+](CC)c4c(ccc5ccc(C)nc45)C3(C)C)C2=O)C(C)(C)c2ccc3ccc(C)nc3c21 | ClC(Cl)Cl | 678 | fluodb |
Cc1cc(C)c(B(c2cc(-c3c(C)cc(C)cc3C)sc2-c2sc(-c3c(C)cc(C)cc3C)cc2P(=O)(c2ccccc2)c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1 | CO | 370 | fluodb |
c1ccc2c(-n3cnc4ccccc43)cccc2c1 | Cc1ccccc1 | 282 | fluodb |
CCN(CC)c1ccc2c(c1)C(C)(C)c1cc(-c3oc4ccccc4c(=O)c3OC)ccc1-2 | CC(C)=O | 405 | fluodb |
COc1ccc(-c2ccc(-c3ccc(C#N)s3)s2)cc1 | CC(C)O | 376 | fluodb |
COc1ccc(/C=C/c2ccc(-c3nnc(-c4ccc(-c5cc6ccccc6s5)cc4)o3)cc2)cc1 | CC#N | 337 | fluodb |
CN(C)c1ccc(C#Cc2ccc(C#N)cc2)cc1 | CC1CCCO1 | 368 | fluodb |
CN1C(=CC2=C(C(=C=[N-])C#N)C(=Cc3[o+]c4ccccc4n3C)C2=O)C(C)(C)c2ccccc21 | ClC(Cl)Cl | 655 | fluodb |
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C=Cc2ccc(C=C(C#N)C(=O)O)s2)cc1 | CC#N | 429 | fluodb |
CCN1C(=CC=CC=CC2=[N+](CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21 | CC(C)=O | 680 | fluodb |
CCCCCN(c1ccccc1)c1ccc2c(c1)C(CC)(CC)c1cc(/C=C/c3ccc(/C=C(\C#N)C(=O)O)s3)ccc1-2 | CC(C)=O | 464 | fluodb |
NS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(Cl)cc2)cc1 | CO | 356 | fluodb |
CCCCC1(c2ccccc2)Nc2ccccc2N=C1c1ccccc1 | ClC(Cl)Cl | 386 | fluodb |
CC(=O)c1cccc(O)c1 | CCO | 218 | 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 | ClC(Cl)Cl | 364 | fluodb |
[NH3+]c1ccc2ccc(O)cc2c1 | O | 328 | fluodb |
COc1c(C)cccc1C1=C2C(C)=CC(C)=[N+]2[B-](F)(F)n2c(C)cc(C)c21 | ClC(Cl)Cl | 505 | fluodb |
O=c1c2ccccc2n2c3ccc(-c4ccccc4)cc3c(=O)c3cccc1c32 | CCCCCC | 434 | fluodb |
Oc1ccc2ncccc2c1 | CCCC#N | 333 | fluodb |
CCCCC1=Cc2c3ccc4cccc5ccc(c6cc(-c7ccccc7)n(c26)P1(=O)c1ccccc1)c3c45 | Cc1ccccc1 | 433 | fluodb |
CC1CCCC(CC(=O)OCCN(C)c2ccc(-c3ccc(C=C(C#N)C(=O)O)s3)cc2)(CC(=O)OCCN(C)c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)s3)cc2)C1 | C1CCOC1 | 464 | fluodb |
CCOC(=O)CCCn1c(C(=O)OC)c(C)c2c(=O)n3c(cc21)C(CC)=C(C)C3=O | CO | 397 | fluodb |
COc1nc(Cl)nc(=Nc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)[nH]1 | CC(C)O | 417 | fluodb |
N#Cc1nnn(-c2ccnc3cc(Cl)ccc23)c1N | CN(C)C=O | 377 | fluodb |
F[Si-](F)(c1ccccc1)(c1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12 | C1CCOC1 | 391 | fluodb |
Oc1cc(N(c2ccccc2)c2ccccc2)ccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1 | CCCCCC | 385 | fluodb |
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | O | 308 | fluodb |
Cc1ccc(C2=C3C=CC(c4ccc[nH]4)=[N+]3[B-](F)(F)n3cccc32)cc1 | CCCCCC | 574 | fluodb |
Nc1nn2c(-c3ccccc3)ccnc2c1N=Nc1ccc([N+](=O)[O-])cc1 | C1CCCCC1 | 415 | fluodb |
CN(C)c1ccc(/C=C/C=C2\CCCC2=O)cc1 | CC(C)=O | 416 | fluodb |
CC(C)(C)N1C(=O)c2c(cc3ccc4cccc5ccc2c3c45)C1O | ClC(Cl)Cl | 385 | fluodb |
CCN(CC)c1ccc2c(/C=C/C=C/C=C3\N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)cc(C(C)(C)C)[o+]c2c1 | CCO | 734 | fluodb |
CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3c(ccc4cc5ccccc5cc43)nc12)(C(C)C)C(C)C | CCCCCC | 644 | fluodb |
Cc1ccc2n1[B-](F)(F)n1c(C)ccc1C2=C1C=CC(=[N+]2CCCCC2)C=C1 | CCOC(C)=O | 505.5 | fluodb |
CCN(CC)c1ccc2cc(-n3c(-c4ccccc4OC)nc(-c4ccccc4)c3-c3ccccc3)c(=O)oc2c1 | CC#N | 400 | fluodb |
CC[n+]1c(-c2ccccc2)c2cc(N=C(O)N[C@H]3C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]3O)ccc2c2ccc(NC(=O)N[C@@H]3C[C@H]([NH3+])[C@@H](O)[C@@H](O)[C@H]3O)cc21 | O | 438 | fluodb |
[N-]=[N+]=NCC[N+](CCN=[N+]=[N-])=C1C=CC(=C2c3cccn3[B-](F)(F)n3cccc32)C=C1 | CC#N | 492 | fluodb |
Cc1cc(C)n2c1C=C1c3ccccc3C(C#Cc3ccc(F)cc3)=[N+]1[B-]2(F)F | CCOC(C)=O | 607 | fluodb |
COC(=O)CN1C(=O)c2cc3ccc(N(C)C)cc3cc2C1=O | CO | 382 | fluodb |
Cc1[nH]nc2c1C(c1ccc([N+](=O)[O-])cc1)C(C#N)=C(N)O2 | C1CCOC1 | 261 | fluodb |
COC(=O)c1cc(C(=O)OC)n2nc(-c3ccc(Cl)cc3)ccc12 | CC#N | 356 | fluodb |
c1csc(-c2ccc(N=Nc3nc4ccccc4s3)n2-c2cccc3ccccc23)c1 | CS(C)=O | 528 | fluodb |
Cc1ccc(-n2c(-c3ccccc3N)nc3c4ccccc4c4ccccc4c32)cc1 | Cc1ccccc1 | 311 | fluodb |
CCN(CC)c1ccc2cc(-c3oc4ccccc4c(=O)c3OC)oc2c1 | CN(C)C=O | 440 | fluodb |
CC1(C)C(=CC=CC2=[N+](Cc3ccc(C(=O)O)cc3)c3ccccc3C2(C)C)N(Cc2ccc(C(=O)O)cc2)c2ccccc21 | ClC(Cl)Cl | 561 | fluodb |
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5cc(/C=C/C=C/c6ccc(N(C)C)cc6)ccc5[N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C | C1CCCCC1 | 434 | fluodb |
O=[N+]([O-])c1ccc(NCCN(Cc2c3ccccc3cc3ccccc23)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 | CO | 369 | fluodb |
CCC1(CC)c2cc(C=O)ccc2-c2ccc(N(C)C)cc21 | c1ccccc1 | 388 | 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 | CC(C)=O | 476 | fluodb |
CCN(/C=C/c1ccc2n1[B-](F)(F)[N+]1=CC=CC1=C2c1ccc([N+](=O)[O-])cc1)CC | C1CCOC1 | 570 | fluodb |
O=[N+]([O-])c1ccc(Nc2ccc3ccccc3n2)cc1 | CCO | 385 | fluodb |
N#C/C(=C\c1ccc(-c2ccc(N3c4ccccc4C=Cc4ccccc43)cc2)s1)C(=O)O | ClCCl | 470 | fluodb |
CC1=C2C=CC(/C=C/c3ccccc3)=[N+]2[B-](F)(F)n2c(C)cc(C)c21 | CCCCOCCCC | 556 | fluodb |
COc1cc(/C=C2\C=C(c3ccccc3)C=C2c2ccccc2)cc(OC)c1 | C1CCOC1 | 436 | fluodb |
C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2ccccc2)c2ccc(N3CCC3)cc21 | O | 648 | fluodb |
F[B-]1(F)n2c(-c3ccccc3)cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2N=C2C(c3ccc(-n4c5ccccc5c5ccccc54)cc3)=CC(c3ccccc3)=[N+]21 | C1CCOC1 | 670 | fluodb |
Nc1ccc(C2=C3C=CC(NCc4cc(F)cc(F)c4)=[N+]3[B-](F)(F)n3c2ccc3-n2cc(C3CCCC3)nn2)cc1 | CS(C)=O | 476 | fluodb |
CCCCCCCCN1c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2Sc2cc(-c3ccc(-c4ccc(C(=O)O)cc4)c4nsnc34)ccc21 | C1CCOC1 | 452 | fluodb |
COc1ccc(-c2cc3c(s2)=c2sc(=C4C=CC(=[O+]C)C=C4)cc2[B-](c2c(C)cc(C)cc2C)(c2c(C)cc(C)cc2C)OP=3(c2ccccc2)c2ccccc2)cc1 | C1CCOC1 | 415 | fluodb |
O=C(CSC1=[N+]2C(=C(c3ccccc3)c3ccc(SCC(=O)ON4C(=O)CCC4=O)n3[B-]2(F)F)C=C1)ON1C(=O)CCC1=O | C1COCCO1 | 567 | fluodb |
O=[N+]([O-])c1ccc(C#Cc2ccc([N+](=O)[O-])cc2)cc1 | ClCCl | 335 | fluodb |
CCCCC1=Cc2c3ccc4cccc5ccc(c6cc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)n(c26)P1(=O)c1ccccc1)c3c45 | ClC(Cl)Cl | 433 | fluodb |
O=[N+]([O-])c1ccc(C2=C3C=CC(c4ccccc4)=[N+]3[B-](F)(F)n3c2ccc3-c2ccccc2)cc1 | CCOC(C)=O | 560 | fluodb |
Cc1ccc(C(C#N)=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1 | C1CCCCC1 | 402 | fluodb |
O=C(/C=C1\C(O)=Nc2ccccc21)c1ccc(Cl)cc1 | CCCCO | 339 | fluodb |
FC(F)(F)c1ccc(-c2cc3ccccc3p2-c2ccccc2)cc1 | C1CCOC1 | 329 | fluodb |
COC(=O)c1ccc(-c2ccc3c(c2)[Si](c2ccccc2)(c2ccccc2)c2cc(-c4ccc(C(=O)OC)cc4)ccc2N3)cc1 | CO | 376 | fluodb |
O=[N+]([O-])c1ccc2nc(N=Nc3cccc(CO)c3)sc2c1 | CO | 352 | fluodb |
CC1=CC(C)=[N+]2C1=C(c1ccncc1)c1c(C)c(SC#N)c(C)n1[B-]2(F)F | CO | 496 | fluodb |
COC(=O)c1c(C=Cc2ccc(C=Cc3ccc(Cl)cc3)cc2)oc2cc3c(C(=O)OC)c(C=Cc4ccc(C=Cc5ccc(Cl)cc5)cc4)oc3cc12 | ClCCl | 446 | fluodb |
CCCCN(CCCC)c1cc(OC)c(/C=C/c2ccnc(-c3cc(C)ccn3)c2)cc1OC | CC#N | 393 | fluodb |
CN1C=CC(=C2C=CC(=O)C=C2)C=C1 | CC#N | 472 | fluodb |
O=[N+]([O-])c1ccc(-c2sc(N(c3ccccc3)c3ccccc3)nc2-c2ccccc2)s1 | CCCCCC | 439 | fluodb |
N#C/C(=C/c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)n1-c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)C(=O)O | CCO | 448 | fluodb |
CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(C=C(C#N)C(=O)O)o2)cc1 | C1CCOC1 | 596 | fluodb |
Nc1cccc2c1C(=O)c1ccccc1-2 | CCO | 431 | fluodb |
Cc1ccc(/C(C#N)=C/c2cc(/C=C(\C#N)c3ccc(C)cc3)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1 | ClCCl | 393 | fluodb |
CCc1c(C)[nH]c(C(=O)C2=C3C=CC(C)=[N+]3[B-](F)(F)n3c(C)c(CC)c(C)c32)c1C | O | 534 | fluodb |
Cc1cc(C)c(C2=C3C=CC=[N+]3[B-](F)(F)n3c(/C=C/N(C(C)C)C(C)C)ccc32)c(C)c1 | CCCCCC | 571 | fluodb |
Cc1ccc(-c2ncc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)o2)c(O)c1 | Cc1ccccc1 | 366 | fluodb |
COc1ccc(/C=C/c2ccnc3ccccc23)cc1 | ClCCl | 347 | fluodb |
Nc1cc(N)cc(-c2nc3ccccc3s2)c1 | CCOC(C)=O | 360 | fluodb |
COC(=O)c1c(C(=O)OC)c2ccc(C=Cc3c4ccccc4cc4ccccc34)nn2c1C(=O)OC | CCCCCC | 510 | fluodb |
CCCCCCn1c2ccccc2c2cc(-c3ccc(N(c4ccc(-c5cc6c(s5)-c5sc(/C=C(\C#N)C(=O)O)cc5C6(CCCCCC)CCCCCC)cc4)c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4c6c(c7c(c4-5)C(CCCCCC)(CCCCCC)c4ccccc4-7)C(CCCCCC)(CCCCCC)c4ccccc4-6)cc3)ccc21 | ClCCl | 551 | fluodb |
COC(=O)/C=C/C=C/c1ccc(N(C)C)cc1 | O | 370 | fluodb |
CCc1c(C)c2n(c1C)[B-](F)(F)[N+]1=C(NCc3ccc(OC)cc3)C=CC1=C2C | CO | 525 | fluodb |
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