compound stringlengths 2 626 | solvent stringclasses 356
values | lambda_max float64 162 1.09k | source stringclasses 7
values |
|---|---|---|---|
CCc1c(C)c2n(c1C)[B-](F)(F)n1c(cc3c1=c1ccc(O)cc1=[O+]C3=O)=C2c1ccccc1 | CO | 530 | fluodb |
CC(C)(C)c1cc(-c2ccc3c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)ccc5c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4c3c2)cc(C(C)(C)C)c1 | ClCCl | 351 | fluodb |
CC1(C)CC(/C=C/c2ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)=C/C(=C(\C#N)C(=O)O)C1 | ClC(Cl)Cl | 480 | fluodb |
CN(C)CCN(Cc1c2ccccc2c(CN(CCN(C)C)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc12)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | ClC(Cl)Cl | 342 | fluodb |
CCN(CC)c1ccc(OC)c(C=O)c1 | ClCCl | 415 | fluodb |
CCCCCCCCn1c2ccccc2c2cc(N3c4ccccc4Sc4cc(/C=C5\SC(=S)N(CC(=O)O)C5=O)ccc43)ccc21 | ClCCl | 500 | fluodb |
Cc1ccc(C)n1-c1cccc(C#N)c1 | CCCCCC | 259 | fluodb |
CCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCC)=C1C=CC(=CC=C2C=CN(Cc3cc(CN4C=CC(=CC=C5C=CC(=[N+](CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)C=C5)C=C4)cc(CN4C=CC(=CC=C5C=CC(=[N+](CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)C=C5)C=C4)c3)C=C2)C=C1 | Cc1ccccc1 | 483 | fluodb |
O=c1oc2ccccc2cc1-c1cc2ccccc2o1 | CS(C)=O | 371 | fluodb |
CC(/C=C/c1cc(C)c2n1[B-](F)(F)[N+]1=CC=CC1=C2)=C\c1ccccc1 | CS(C)=O | 564 | fluodb |
CC(C)(C)OC(=O)/C=C/c1cc2n(c1)[B-](F)(F)[N+]1=CC=CC1=C2c1ccccc1 | ClCCl | 538 | fluodb |
COc1ccc(-c2cc3c4c(c2)CCc2cc(-c5ccc(OC)cc5)cc(c2-4)CC3)cc1 | ClC(Cl)Cl | 332 | fluodb |
Cc1ccc(C2=S=C(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccccc32)s1 | ClCCl | 430 | fluodb |
CNc1cc2nc3cc(F)c(F)cc3nc2cc1NC | CCO | 434 | fluodb |
c1ccc(-c2nc(-c3ccccn3)[se]c2N(c2ccccc2)c2ccccc2)cc1 | ClC(Cl)Cl | 406 | fluodb |
COc1ccc(-c2c3ccc([nH]3)c3nc(c(-c4ccc([N+](=O)[O-])cc4)c4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4ccc2o4)C=C3)cc1 | C1CCOC1 | 446 | fluodb |
O=C(c1ccccc1)c1cnn(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)n1 | C1CCOC1 | 368 | fluodb |
F[B-]1(F)n2cccc2C=C2C=CC=[N+]21 | Cc1ccccc1 | 504 | fluodb |
CC(O)=Nc1ccc2ccc3cccc4ccc1c2c34 | CC#N | 339 | fluodb |
COCCOc1ccc(OCCOC)c(C=O)c1 | CO | 348 | fluodb |
N#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)OCCO5)c4ccc5c(c4)OCCO5)cc3)s2)s1)C(=O)O | ClCCl | 503 | fluodb |
CCCCN1C(=O)C2=C(c3ccc(-c4cc5ccccc5o4)o3)N(CC(C)CC)C(=O)C2=C1c1ccc(-c2cc3ccccc3o2)o1 | ClCCl | 616 | fluodb |
CC1=[N+]2C(=C(c3ccccc3)c3ccc(C)n3[B-]2(F)F)C=C1 | C1CCCCC1 | 512 | fluodb |
CC(=O)c1ccc2ccc3cccc4ccc1c2c34 | Cc1ccccc1 | 387 | fluodb |
CCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4ccc(/C=C(/C#N)C(=O)O)s4)s3)c3nc(-c4ccccc4)c(-c4ccccc4)nc23)sc1-c1ccc2c(c1)N(c1ccc(C)cc1)C1CCCC21 | ClCCl | 543 | fluodb |
COc1ccc2cc(-c3cc4ccc(OC)cc4oc3=O)oc2c1 | O | 361 | fluodb |
CCC1(CC)c2cc(C#Cc3ccc(C=C(C#N)C#N)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21 | C1CCOC1 | 626.400024 | fluodb |
COc1ccc2c(c1)[nH]c1c3cccc4c3c(cc21)C(=O)N(c1c(C)cccc1C)C4=O | CS(C)=O | 419 | fluodb |
C=CC1CN2CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12 | O | 347 | fluodb |
CC(=O)c1c2c(cc3ccc(N(C)C)cc13)CCC2 | ClC(Cl)Cl | 377 | fluodb |
O=[N+]([O-])c1ccc(-c2sc(N(c3ccccc3)c3ccccc3)nc2-c2cccs2)s1 | ClCCl | 473 | fluodb |
CC(C)c1ccc2ccc3cccc4ccc1c2c34 | CO | 337 | fluodb |
COc1ccc(C2=C3C=CC(=N[N+]#N)N3[B-](F)(F)n3cccc32)cc1 | CCCCCC | 522 | fluodb |
COc1ccc2cc(-c3ccc(C)cc3)c(=O)oc2c1 | CCO | 342 | fluodb |
CCCCc1cc(C(=O)CCC)c2ccc3c(CCCC)cc(N4CCCCC4)c4ccc1c2c34 | ClCCl | 407 | fluodb |
Cc1cc(C)c(C2=C3C=CC(C(=O)c4ccccc4)=[N+]3[B-](F)(F)n3c(C(=O)c4ccccc4)ccc32)c(C)c1 | ClCCl | 526 | fluodb |
N#CC(=Cc1ccc2c(c1)CCc1ccccc1N2c1ccc(N)cc1)C(=O)O | CC#N | 421 | fluodb |
CCCCCc1c(CCCCC)c2cc3ccccc3n2c2nc3ccccc3cc12 | ClCCl | 448 | fluodb |
O=C1N=C(O)/C(=C\c2ccccc2O)S1 | CC#N | 348 | fluodb |
Fc1ccc2c(c1)c1ccccc1n1c3ccccc3nc21 | CC#N | 305 | fluodb |
CCCCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc(N(CC)CC)ccc12 | CC#N | 555 | fluodb |
c1ccc(N(c2ccccc2)c2ccccc2-c2cc(-c3cccc4ccccc34)c(-c3ccccc3N(c3ccccc3)c3ccccc3)cc2-c2cccc3ccccc23)cc1 | ClCCl | 419 | fluodb |
Cn1c2ccccc2c2c(-c3ccc(Cl)cc3)c3oc4ccccc4c3cc21 | CCO | 331 | fluodb |
C1=Cc2nc1c(-c1cncs1)c1ccc([nH]1)c(-c1cncs1)c1nc(c(-c3cncs3)c3ccc([nH]3)c2-c2cncs2)C=C1 | CN(C)C=O | 662 | fluodb |
COc1ccc2cc(-c3c4ccc(=[NH2+])cc-4n(C)c4c5c(ccc34)NC(C)(C)C=C5C)ccc2c1 | O | 505 | fluodb |
CN(C)CCCN1c2ccccc2CCc2ccccc21 | O | 275 | fluodb |
Cc1ccc(C)n1-c1ccc(C#N)cc1 | CCOCC | 275 | fluodb |
C1=C2B(Nc3ccc(N(c4ccccc4)c4ccccc4)cc31)c1cc(N(c3ccccc3)c3ccccc3)ccc1C(c1ccccc1)=C2c1ccccc1 | CCCCCC | 443 | fluodb |
CCCCCCCCc1cc(/C=C(/C#N)C(=O)O)sc1-c1ccc(-c2sc(-c3ccc4c(c3)Sc3cc(-c5ccc(OCCCC)cc5)ccc3N4CC(CC)CCCC)cc2CCCCCCCC)s1 | ClCCl | 476 | fluodb |
CN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O | CO | 419 | fluodb |
CC[N+]1=C(/C=C/c2cc3cc(C(C)(C)C)cc4ccc5cc(C(C)(C)C)cc2c5c43)C(C)(C)c2ccccc21 | O | 541 | fluodb |
CC(=O)c1ccc(N=C(O)c2ccc(N(C)C)cc2)cc1 | C1CCOC1 | 328 | fluodb |
COC(=O)C(Cc1ccc2oc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)nc2c1)N=C(O)OC(C)(C)C | CC#N | 360 | fluodb |
COCCOCCOCCOCCOc1cc(C=O)c(OCCOCCOCCOCCOC)cc1C=O | O | 394 | fluodb |
CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccc(O)cc3c1C2c1ccccn1 | CCO | 334 | fluodb |
CCCCCCCCN1c2ccccc2Sc2cc(/C=C/c3ccc(N(c4ccc(/C=C/c5ccc6c(c5)Sc5ccccc5N6CCCCCCCC)cc4)c4ccc(/C=C/c5ccc(/C=C/c6ccc(N(c7ccc(/C=C/c8ccc9c(c8)Sc8ccccc8N9CCCCCCCC)cc7)c7ccc(/C=C/c8ccc9c(c8)Sc8ccccc8N9CCCCCCCC)cc7)cc6)c6nsnc56)cc4)cc3)ccc21 | C1CCOC1 | 530 | fluodb |
C1=CC(=[N+](c2ccccc2)c2ccccc2)C=CC1=c1ccc(=C2C=CC(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C=C2)cc1 | ClCCl | 379 | fluodb |
CC(C)c1ccc(-c2nc(-c3ccccc3)c3ccccn23)cc1 | CC#N | 380 | fluodb |
COc1ccc2nn(C)c(-c3ccc(C)s3)c2c1 | CC#N | 332 | fluodb |
CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3c([o+]c2c1)/C(=C/c1nc(-c2ccccc2)n2ccccc12)CCC3 | ClCCl | 703 | fluodb |
O=[N+]([O-])c1ccc2nc(N=Nc3ccc(F)cc3)sc2c1 | CO | 352 | fluodb |
CN(C)c1ccc(-c2ccc(C=O)cc2)cc1 | ClCCl | 368 | fluodb |
CN(C)c1ccc(-n2c(-c3ccncc3)nc3nccnc32)cc1 | CC#N | 309 | fluodb |
Cc1cc(C)c(C2=C3C=C([Si](C)(C)[Si](C)(C)C)C=[N+]3[B-](F)(F)n3cc([Si](C)(C)[Si](C)(C)C)cc32)c(C)c1 | CC#N | 527 | fluodb |
COc1ccc2c3c([nH]c2c1)=[N+]1C(=C(c2c(C)cc(C)cc2C)c2cc4c5ccc(OC)cc5[nH]c4n2[B-]1(F)F)C=3 | Cc1ccccc1 | 615 | fluodb |
CCCCN1c2ccc(-c3ccc(/C=C(/C#N)C(=O)O)cc3)cc2Sc2cc(-c3nc4ccccc4n3-c3ccccc3)ccc21 | C1CCOC1 | 402 | fluodb |
CCCCCCc1cc(-c2sc(-c3sc(-c4cc5c(s4)c4ccccc4n5CC)cc3CCCCCC)cc2CCCCCC)sc1/C=C(\C#N)C(=O)O | Cc1ccccc1 | 496 | fluodb |
COc1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(OC)cc1/C=C/c1nc2ccccc2[nH]1 | CO | 391 | fluodb |
CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(C=C(C#N)C(=O)O)n5C)c5nsnc45)s3)cc2)cc1 | ClCCl | 516 | fluodb |
COC(=O)c1cc(=O)n(C)c2cc(-c3cc(OC)c(OC)c(OC)c3)sc12 | CC#N | 398 | fluodb |
Cc1cc(-c2ccc(N)c(C)c2)ccc1N | CCO | 209 | fluodb |
CCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccc(C)cc2)cc1 | Cc1ccccc1 | 363 | fluodb |
Brc1cc(-c2ccccc2N(c2ccccc2)c2ccccc2)c(Br)cc1-c1ccccc1N(c1ccccc1)c1ccccc1 | ClCCl | 425 | fluodb |
N#C/C(=C\c1ccc(Cl)cc1)c1nc2ccccc2s1 | C1CCCCC1 | 350 | fluodb |
Cc1cc(C)c(C2=C3C=C(Br)C(Nc4ccccc4)=[N+]3[B-](F)(F)n3c2cc(Br)c3Nc2ccccc2)c(C)c1 | C1CCCCC1 | 615 | fluodb |
CCn1c2ccccc2c2cc(C=C(C#N)C(=O)O)ccc21 | CC#N | 385 | fluodb |
CC1=C(C#CC2=C(C)C3=C(c4ccccc4)c4c(C)c(I)c(C)n4[B-](F)(F)[N+]3=C2C)C(C)=[N+]2C1=C(c1ccccc1)c1c(C)c(I)c(C)n1[B-]2(F)F | Cc1ccccc1 | 618 | fluodb |
N#CC(=Cc1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1)C(=O)O | C1CCOC1 | 430 | 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 | CC(C)=O | 360 | fluodb |
CCN1c2ccccc2Sc2cc(/C=C(\C#N)c3ccccc3)ccc21 | CC#N | 409 | fluodb |
CN1C(=O)/C(=C/c2ccncc2)N=C1/C=C/c1ccccc1 | C1COCCO1 | 411 | fluodb |
OC1=NC(c2ccccn2)Nc2ccccc21 | ClC(Cl)Cl | 340 | fluodb |
Cc1cc(C)c(C2=C3C=CC=[N+]3[B-](F)(F)n3cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc32)c(C)c1 | CO | 504 | fluodb |
CCCCCC1=C2C(C)=C(/C=C(\C#N)C(=O)O)C(C)=[N+]2[B-](F)(F)n2c(C)c(-c3ccc4c5ccccc5n(-c5ccc(OC)cc5)c4c3)c(C)c21 | ClC(Cl)Cl | 533 | fluodb |
Oc1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1 | CS(C)=O | 498 | fluodb |
CCCCCCCCCCOc1ccc2c3c(oc2c1)C1=C2C(=O)N4C=Cc5c(oc6cc(OCCCCCCCCCC)ccc56)C4=C2C(=O)N1C=C3 | ClC(Cl)Cl | 648 | fluodb |
CC[N+](C)(CC)c1ccc(-c2cc(-c3ccc(OC)cc3)n3c2N=c2c(-c4ccc([N+](C)(CC)CC)cc4)cc(=C4C=CC(=[O+]C)C=C4)n2[B-]3(F)F)cc1 | ClC(Cl)Cl | 702 | fluodb |
CC1=CC(C)=[N+]2C1=C(c1ccccc1)c1c(C)c(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)c(C)n1[B-]2(F)F | C1COCCO1 | 576 | fluodb |
Nc1ccc2c3c(cccc13)C(=O)c1ccccc1-2 | CCCCOCCCC | 469 | fluodb |
C=C(C1=C(C)C2=C(c3ccccc3)c3c(C)c(C(=C)c4ccc(N(C)C)cc4)c(C)n3[B-](F)(F)[N+]2=C1C)c1ccc(N(C)C)cc1 | ClCCl | 529 | fluodb |
CCN(CC)C1=C2C=CC=[N+]2[B-](F)(F)n2cccc21 | CO | 398 | fluodb |
COCCOCCOc1cc(C=O)c(OCCOCCOC)cc1C=O | CCCO | 378 | fluodb |
N#C/C(=C\c1ccc(-c2ccc(-c3ccc(/C=C(\C#N)c4ccc([N+](=O)[O-])cc4)s3)c3c2C(=O)N(c2ccc(C(=O)O)cc2)C3=O)s1)c1ccc([N+](=O)[O-])cc1 | C1CCOC1 | 632 | fluodb |
c1ccc(C2=C(c3ccccn3)[Si](c3ccccc3)(c3ccccc3)c3ccccc32)cc1 | ClCCl | 339 | fluodb |
CC1=C(Cl)C(C)=[N+]2C1=C(c1c(C)cc(C)cc1C)c1c(C)c(Cl)c(C)n1[B-]2(F)F | Cc1ccccc1 | 531 | fluodb |
CCc1c(C)c2n(c1C)[B-](F)(F)n1c(cc3c1=c1ccc(O)cc1=[O+]C3=O)=C2c1ccccc1 | Cc1ccccc1 | 548 | fluodb |
CC(C)CN1C(=O)c2cccc3c(SCc4ccccc4)ccc(c23)C1=O | CC#N | 389 | fluodb |
O=C(O)CN1C(=O)C(=Cc2ccc(N(N=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc3)cc2)SC1=S | ClC(Cl)Cl | 488 | fluodb |
CCN1CCCc2cc3c(cc21)C(C)(C)c1cc2c(cc1=C3c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-])CCC[N+]=2CC | CCO | 662 | fluodb |
CCCCn1c2ccccc2c2cc(C3=S=C(c4cccs4)c4ccccc43)ccc21 | ClCCl | 465 | fluodb |
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