compound stringlengths 2 626 | solvent stringclasses 356
values | lambda_max float64 162 1.09k | source stringclasses 7
values |
|---|---|---|---|
N#Cc1ccc(N)c(C#N)c1 | CCO | 347 | fluodb |
CC1=CC(C)=[N+]2C1=C(c1ccc(N=C(C)O)cc1)c1c(C)cc(C)n1[B-]2(F)F | ClCCl | 501 | fluodb |
N#CC(/N=C/c1c(O)ccc2ccccc12)=C(C#N)/N=C/c1c(O)ccc2ccccc12 | CC#N | 520 | fluodb |
CCN1C(=CC=CC=CC=Cc2[o+]c3ccccc3n2CC)Oc2ccccc21 | CCO | 687.2 | fluodb |
N#C/C(=C\c1ccc2c(c1)Sc1ccccc1N2CCCCCCN1c2ccccc2Sc2cc(/C=C(\C#N)C(=O)O)ccc21)C(=O)O | CN(C)C=O | 399 | fluodb |
O=c1c2cc(Cl)ccc2nc2n1[B-](F)(F)[n+]1ccccc1-2 | CC#N | 345 | fluodb |
CCOC(=O)CSC1=[N+]2C(=C(c3ccc(C)cc3)c3ccc(SCC(=O)OCC)n3[B-]2(F)F)C=C1 | CO | 564 | fluodb |
Oc1ccc(C2=NN3C=c4c(ccc5ccccc45)=[O+][B-]3(c3ccc([B-]45OC(c6ccc(O)cc6)=NN4C=c4c(ccc6ccccc46)=[O+]5)cc3)O2)cc1 | C1CCOC1 | 424 | fluodb |
CN(C)c1ccc2cc(C(/C=C/c3c[nH]c4ccccc34)=C(C#N)C#N)c(=O)oc2c1 | CN(C)C=O | 466 | fluodb |
CN1C(=CC=C2CC(C3CC(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C)=C(Cl)/C(=C/C=C4/C(C#N)=C(C(=C=[N-])C#N)OC4(C)C)C3)CC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21 | CC(C)=O | 898 | fluodb |
COc1cc(OC)c(I)c(-c2c(I)c(-c3ccc(Br)cc3)n3c2N=c2c(-c4cc(OC)cc(OC)c4I)c(I)c(=C4C=CC(=[Br+])C=C4)n2[B-]3(F)F)c1 | CS(C)=O | 666 | fluodb |
CCCCCCCCOc1ccc(N(c2ccc(-c3cc4c(s3)-c3cc5c(cc3C4(c3ccc(CCCCCC)cc3)c3ccc(CCCCCC)cc3)-c3sc(-c4ccc(-c6ccc(C(=O)O)cc6)c6nonc46)cc3C5(c3ccc(CCCCCC)cc3)c3ccc(CCCCCC)cc3)cc2)c2ccc(OCCCCCCCC)cc2OCCCCCCCC)c(OCCCCCCCC)c1 | Cc1ccccc1 | 536 | fluodb |
Cc1ccc(C2=C3C=C(I)C(=[I+])N3[B-](F)(F)n3c2cc(I)c3I)cc1 | CC#N | 571 | fluodb |
CN(C)c1ccc2nc(/C=C/c3cc4c5c(c3)CCCN5CCC4)c(=O)oc2c1 | CC#N | 508 | fluodb |
C(#Cc1c2ccccc2c(C#Cc2ccccc2)c2ccccc12)c1ccccc1 | ClCCl | 464 | fluodb |
CCCC[C@H](CC)CN1c2ccccc2Sc2cc(-c3ccc(/C=C(/C#N)C(=O)O)s3)ccc21 | C1CCOC1 | 444 | fluodb |
C1=CSC(=C2SC=C(/C=C/C=C/C=C/C3=CSC(=C4SC=CS4)S3)S2)S1 | C1COCCO1 | 479 | fluodb |
COc1ccc(-c2nc(-c3ccccc3OC)[nH]c2-c2ccc(OC)cc2)cc1 | CO | 299 | fluodb |
C(#Cc1cccc(C#Cc2ccc(-n3c4ccccc4c4ccccc43)cc2)c1)c1ccc(-n2c3ccccc3c3ccccc32)cc1 | CCCCC | 334 | fluodb |
CCCCCCOc1cc(OCCCCCC)cc(-n2c3cc(=C4C=c5c(c6sc(/C=C(\C#N)C(=O)O)cc6n5-c5ccc(OCCCCCC)cc5OCCCCCC)=[S+]4)sc3c3sc(=C4c5c(C)cc(C)n5[B-](F)(F)n5c(C)cc(C)c54)cc32)c1 | ClCCl | 517 | fluodb |
COc1cc2c(cc1F)c(=O)c1cc(F)c(OC)cc1n2Cc1ccccc1 | CCO | 381 | fluodb |
COc1ccc(-c2cnc3nn4ccccc4c3c2)cc1 | C1CCOC1 | 386 | fluodb |
CCC1=C(C)C2=C(c3ccc(NC(O)=Nc4ccccc4)cc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C | ClCCl | 525 | fluodb |
Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(C=C(C#N)C#N)o3)cc2)cc1 | ClC(Cl)Cl | 521 | fluodb |
[C-]#[N+]/C(=C/c1ccc(N(c2ccc(-c3cccc(OC)c3)cc2)c2ccc(-c3nc4c(-c5cccc(OC)c5)ccc(-c5cccc(OC)c5)c4[nH]3)cc2)cc1)C(=O)O | Cc1ccccc1 | 428 | fluodb |
N#CC(C#N)=Cc1ccc(/C=C/c2ccc(-c3cc4ccccc4s3)s2)cc1 | C1CCOC1 | 441 | fluodb |
Cc1cc(C)n2c1C=C1c3ccccc3C(c3c[nH]c4ccccc34)=[N+]1[B-]2(F)F | CC#N | 575 | fluodb |
CCN(CC)c1ccc2cc(C=Cc3cccc[n+]3CCCS(=O)(=O)[O-])c(=O)oc2c1 | O | 481 | fluodb |
CCC1=C(C)C2=C(C)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C | CCOCC | 518.5 | fluodb |
N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1O | CC#N | 397 | fluodb |
CC(=O)c1ccc2nn(C)c(-c3ccc(C)o3)c2c1 | ClCCl | 365 | fluodb |
CCN1C(=CC=C2CCCC(C=CC3=[N+](CC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21 | CCO | 780 | fluodb |
Cc1cc(C)c(C2=C3C=CC=[N+]3[B-](F)(F)n3c2ccc3S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1 | C1CCCCC1 | 508 | fluodb |
CCN(CCC(=O)O)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)cc1 | CCO | 561 | fluodb |
c1ccc(C2=C(c3ccccc3)c3cccc4c3c(cc3nc5cc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5nc34)O2)cc1 | ClCCl | 516 | fluodb |
CC1=CC(C)=[N+]2C1C(c1ccccc1)c1c(C)cc(/C=C/c3cc(O)cc(O)c3)n1[B-]2(F)F | ClC(Cl)Cl | 563 | fluodb |
Cc1sc2ccccc2c1-c1sc(-c2ccsc2)c2ccccc12 | ClCCl | 455 | fluodb |
Cc1ccccc1C1=C2C=CC(=[N+](C)C)C=C2[Ge](C)(C)c2cc(N(C)C)ccc21 | O | 635 | fluodb |
Cn1nc(-c2ccccc2)c2nc3cc(Cl)ccc3nc21 | CC#N | 427 | fluodb |
O=C1CCCC2=C1C(c1ccccc1)c1c(c3ccccc3oc1=O)N2 | CS(C)=O | 368 | fluodb |
CCOC(=O)Cc1csc(N=Nc2ccc(O)c3ncccc23)n1 | CS(C)=O | 565 | fluodb |
O=c1c(-c2cccc(Br)c2)coc2cc(O)ccc12 | O | 337 | fluodb |
CC1=CC(C)=[N+]2C1=C(c1ccccc1)c1c(C)c(/C=C/C3=CC(c4ccccc4)=[O+][B-](F)(F)O3)c(C)n1[B-]2(F)F | CCO | 562 | fluodb |
O=c1oc2ccccc2nc1-c1ccc(Cl)cc1 | c1ccccc1 | 344 | fluodb |
CCOC(=O)/C=C/C=C/C1=[N+]2C(=C(c3c(C)cc(C)cc3C)c3ccc(/C=C/C=C/C(=O)OCC)n3[B-]2(F)F)C=C1 | ClCCl | 641 | fluodb |
COC(=O)c1ccn2c(NC3CCCCC3)c(-c3ccc(O)cc3O)nc2c1 | CS(C)=O | 394 | fluodb |
CCOC(=O)COc1ccc(/C=C/c2cc(C)c3n2[B-](F)(F)[N+]2=C(c4[nH]c(C)cc4C)c4ccccc4C2=C3)cc1 | CC#N | 670 | fluodb |
CCCCn1c(-c2ccc(-c3ccc(C4=S=C(/C=C(\C#N)C(=O)O)C=C4)s3)cc2)nc2c3cccc4ccc5cccc(c5c43)c21 | ClCCl | 425 | fluodb |
CC(C)n1nc(CCc2ccc3cc(N(C)C)ccc3c2)c2c(N)ncnc21 | Cc1ccccc1 | 359 | fluodb |
CCCCCCCCCCCCCCn1c(-c2cc(-c3nc4ccc(C)cc4n3CCCCCCCCCCCCCC)cc(-c3nc4ccc(C)cc4n3CCCCCCCCCCCCCC)c2)nc2ccc(C)cc21 | ClCCl | 307 | fluodb |
COc1ccc2nn(C)c(-c3ccc(C=O)o3)c2c1 | CC#N | 371 | fluodb |
c1ccc(/C(=C(\c2ccccc2)c2cc(-c3ccc(-c4ccccc4)cc3)ccc2-c2ccc(-c3ccccc3)cc2)c2cc(-c3ccc(-c4ccccc4)cc3)ccc2-c2ccc(-c3ccccc3)cc2)cc1 | C1CCOC1 | 302 | fluodb |
F[B-]1(F)OC(c2ccc3ccccc3c2)=CC(c2ccc3ccccc3c2)=[O+]1 | ClC(Cl)(Cl)Cl | 412 | fluodb |
C(=C/c1ncnc2ccccc12)\c1ccc(N(c2ccccc2)c2ccccc2)cc1 | ClCCl | 429 | fluodb |
CCCCCCOc1ccc(C2(c3ccc(OCCCCCC)cc3)c3cc4c(cc3-c3sc(/C=C(\C#N)C(=O)O)cc32)C(c2ccc(OCCCCCC)cc2)(c2ccc(OCCCCCC)cc2)c2cc(N(c3ccc(OC)cc3)c3cccc(OC)c3)sc2-4)cc1 | C1CCOC1 | 520 | fluodb |
COc1ccc2c(c1)SC1=NC(=C3C=CC(=[N+](C)C)C=C3)O[B-](F)(F)N12 | CC#N | 426 | fluodb |
CCN(CC)C1=CC(=O)C(=CC=C2Sc3c(ccc4ccccc34)N2CCCS(=O)(=O)O)C=C1 | CO | 554 | fluodb |
COc1c(C(C#N)=Cc2ccc(-c3nnc(C)o3)cc2)ccc2c(OC)c(C(C#N)=Cc3ccc(-c4nnc(C)o4)cc3)ccc12 | ClCCl | 416 | fluodb |
CN(CCO[Si](C)(C)C(C)(C)C)c1ccc(-c2ccc(C=C(C#N)C(=O)O)c3nsnc23)cc1 | ClCCl | 524 | fluodb |
O=C(O)CN1C(=O)/C(=C\c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)SC1=S | CC#N | 476 | fluodb |
CC1=CC(C)=[N+]2C1=C(c1c(-c3ccccc3)cc(-c3ccccc3)cc1-c1ccccc1)c1c(C)cc(C)n1[B-]2(F)F | ClCCl | 512 | fluodb |
CC(O)=Nc1ccc2c3cccc4cccc(c5cccc1c52)c43 | C1COCCO1 | 447 | fluodb |
N#Cc1ccc(C#Cc2ccc3ccc4ccc(C#Cc5ccc(C#N)cc5)c5ccc2c3c45)cc1 | C1COCCO1 | 408 | fluodb |
Cn1c(=O)c(/N=N/c2ccc(Nc3ccccc3)c(S(=O)(=O)O)c2)c(O)c2ccccc21 | CS(C)=O | 396 | fluodb |
OC1(c2ccc(-c3cccs3)s2)CCCC1 | CCO | 342 | fluodb |
CCN(CC)c1ccc2cc3ccc(N(CC)CC)cc3[o+]c2c1 | CC#N | 525 | fluodb |
Cc1c(C(=N)O)c(=O)oc2cc3c(cc12)[nH]c(=Nc1cccc(Br)c1)n3CCOc1ccccc1 | CCO | 363 | fluodb |
N#CC1=c2c3cccc4c(Br)ccc(c43)n2[B-](F)(F)[n+]2ccccc21 | ClCCl | 523.5 | fluodb |
C[O+]=C1C=CC(=c2ccc3n2[B-](F)(F)n2cccc2C=3c2c(Cl)cccc2Cl)C=C1 | C1CCOC1 | 558 | fluodb |
COc1ccc2cc(-c3ccsc3)c(=O)oc2c1 | ClC(Cl)Cl | 372 | fluodb |
CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc(N(CC)CC)ccc12 | CCO | 541 | fluodb |
C[N+](C)=C1C=Cc2cc(=C3C=C(c4ccccc4)O[B-](F)(F)O3)ccc2=C1 | C1CCOC1 | 492 | fluodb |
CC1=C(C)C(C)=[N+]2C1=Cc1c(Sc3ccc(C)cc3)c(C)c(C)n1[B-]2(F)F | ClCCl | 545 | fluodb |
Cc1cc(O)c(C(C)C)cc1/N=C/c1ccc([N+](=O)[O-])cc1 | CO | 399 | fluodb |
CC1=C(c2ccccc2)Oc2ccc3c4c(ccc1c24)C(C)=C(c1ccccc1)O3 | ClCCl | 466 | fluodb |
CCN(CC)c1ccc2cc(/C=C/C(=O)/C=C(O)/C=C/c3cc4ccc(N(CC)CC)cc4oc3=O)c(=O)oc2c1 | Cc1ccccc1 | 518 | fluodb |
O=[N+]([O-])c1ccc(F)cc1C1CC(c2cccc3ccccc23)=NN1c1ccccc1 | CC(C)O | 370 | fluodb |
COCCN1C2=CC=C(S(=O)(=O)O)CC2C(C)(C)C1=CC=CC=CC1=[N+](CCCCCC(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCS(=O)(=O)[O-] | O | 651 | fluodb |
CCn1c2ccccc2c2cc(/C=C3\C(=O)c4ccccc4S3(=O)=O)ccc21 | CO | 446 | fluodb |
Cc1ccc(S(N)(=O)=O)cc1 | CC#N | 225 | fluodb |
CN(C)c1ccc(/C=C/C=C/c2nc3ccccc3s2)cc1 | ClC(Cl)Cl | 420 | fluodb |
O=[N+]([O-])c1cc(Cl)ccc1C1=CC2=C(c3ccccc3)c3cc(-c4ccc(Cl)cc4[N+](=O)[O-])cn3[B-](F)(F)[N+]2=C1 | ClCCl | 537 | fluodb |
COc1cc(-c2cc(-c3ccc(C)cc3)nc3c(C#N)c(N4CCCC4)[nH]c(=N)c23)cc(OC)c1OC | CO | 412 | 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 | CC#N | 587 | fluodb |
Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc3ccc4ccccc4c3c3c2cc(N(C)C)c2ccccc23)c(C)c1 | C1CCOC1 | 439 | fluodb |
Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 | CCO | 383.5 | fluodb |
COC(=O)c1cc(=O)n(C)c2cc(-c3ccc4c(c3)OCCO4)sc12 | ClCCl | 402 | fluodb |
CC(C)c1ccc2ccc3c(C(C)C)ccc4ccc1c2c43 | CO | 343 | fluodb |
C[O+]=C1C=CC2=C(c3ccc(C)cc3)c3ccc([Se]c4ccccc4)n3[B-](F)(F)N12 | Cc1ccccc1 | 552 | fluodb |
CC1(C)C2=CC(=[N+]3CCCCCC3)C=CC2=C(c2ccccc2C(=O)[O-])c2ccc(N3CCCCCC3)cc21 | O | 618 | fluodb |
COc1ccc(C2=C(c3ccc(OC)cc3)c3cc4ccc5cccc6cc7c(=C8C=CC(=[O+]C)C=C8)c(-c8ccc(OC)cc8)c(c3c7c4c56)O2)cc1 | ClCCl | 639 | fluodb |
O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1 | CN(C)C=O | 340 | fluodb |
COc1cc2[nH]c3c(c2cc1OC)CCCC3=O | CO | 338 | fluodb |
N=c1ccnc(O)[nH]1 | O | 266.799988 | fluodb |
CC1(C)c2cc(Br)ccc2-c2cc3c(C#Cc4ccccc4)c4ccccc4c(C#Cc4ccccc4)c3cc21 | ClCCl | 479 | fluodb |
c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nnc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)o2)cc1 | Cc1ccccc1 | 343 | fluodb |
CCN(CC)c1ccc2c(C#N)c(/C=C(\C#N)c3nc4ccccc4o3)c(=O)oc2c1 | CS(C)=O | 585 | fluodb |
Cc1cc(C)c(C2=C3C=CC=[N+]3[B-](F)(F)n3c(/C=C/N(C)C)ccc32)c(C)c1 | CO | 555 | fluodb |
CCCCCCCCC1(CCCCCCCC)c2cc(C#CC#Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc(C=O)cc21 | ClC(Cl)Cl | 375 | fluodb |
c1cc2ccc3cccc4c(-c5cc(-c6nccs6)nc(-c6nccs6)c5)cc(c1)c2c34 | ClC(Cl)Cl | 351 | fluodb |
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