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 |
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