compound stringlengths 2 626 | solvent stringclasses 356
values | lambda_max float64 162 1.09k | source stringclasses 7
values |
|---|---|---|---|
CC(C)(C)[Si](C)(C)c1cccc2ccccc12 | C1CCCCC1 | 295 | fluodb |
O=c1cc(CN=C(O)c2cccnc2)c2cc(Br)c(O)cc2o1 | CO | 372 | fluodb |
c1ccc2c(c1)-c1ccccc1C21c2ccccc2N(c2ccc(-c3nc([C@]45CC6CC(C[C@@H](C6)C4)C5)nc([C@]45C[C@@H]6C[C@H](C[C@H](C6)C4)C5)n3)cc2)c2ccccc21 | Cc1ccccc1 | 380 | fluodb |
Cc1cc(/C=C/C=C/c2ccc([N+](=O)[O-])cc2)n2c1C=C1C=CC=[N+]1[B-]2(F)F | CS(C)=O | 582 | fluodb |
COC(=O)c1cc2c3ccccc3n(C)c2c(-c2nc3ccc(Cl)cc3[nH]2)n1 | ClC(Cl)Cl | 387.190002 | fluodb |
CCCCCCCCCCCCCCCCN1C=CC(=CC=C2C=CC(=[N+](C)C)C=C2)C=C1 | CCO | 485 | fluodb |
Cc1nc2c(c[n+]1C)CN1C(=O)N([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)C=CC1=N2 | CC#N | 390 | fluodb |
CC(C)[Si]1(C(C)C)c2cc(C=O)ccc2-c2ccc(N(C)C)cc21 | C1CCCCC1 | 390 | fluodb |
COc1ccc2c3ccc(OC)cc3n(-c3ccc(-c4nnc(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)o4)cc3)c2c1 | Cc1ccccc1 | 319 | fluodb |
Cc1ccc2nc3c(=O)n(C)c(=O)nc-3n(C)c2c1 | CC#N | 435 | fluodb |
CCn1c2ccc(C3=[O+][B-](F)(F)OC(C)=C3)cc2c2cc(C3=[O+][B-](F)(F)OC(C)=C3)ccc21 | Cc1ccccc1 | 412 | fluodb |
C[N+](C)=C1C=CC(=C2N=C3Sc4cc(-c5ccccc5)ccc4N3[B-](F)(F)O2)C=C1 | ClCCl | 432 | fluodb |
CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)cc21 | ClCCl | 327 | fluodb |
CC(C)(C)c1ccc2c3ccccc3c3cncnc3c2c1 | ClCCl | 348 | fluodb |
CCCCOc1ccc(-c2oc3c(c2-c2ccc(OCCCC)cc2)=[N+]2C(=CN4N(C=c5cc6oc(=C7C=CC(=[O+]CCCC)C=C7)c(-c7ccc(OCCCC)cc7)c6n5[B-]4(F)F)[B-]2(F)F)C=3)cc1 | CS(C)=O | 594 | fluodb |
CC1=C(c2ccc(C=C(Br)Br)cc2)C(C)=[N+]2C1=C(c1ccccc1)c1c(C)c(Br)c(C)n1[B-]2(F)F | CO | 520 | fluodb |
Cc1nsc2nc3c(F)c(F)c(F)c(F)c3cc12 | CCO | 363 | fluodb |
CC(=O)c1c2ccccc2n2c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c12 | CC#N | 410 | fluodb |
Cc1ccc(-c2c3ccc(=[NH2+])cc-3oc3cc(N)ccc23)cc1 | O | 500 | fluodb |
COc1ccc(-c2cc3c(ccc(=O)n3C)s2)cc1 | CC#N | 376 | fluodb |
CC(C)(C)c1ccc(C2=c3sc4ccccc4c3=[N+]3C2=Nc2c(-c4ccc(C(C)(C)C)cc4)c4sc5ccccc5c4n2[B-]3(F)F)cc1 | C1CCOC1 | 709 | fluodb |
CCOC(=O)c1c2c(c3n1CCn1c(C(=O)OCC)c4c(c1-3)-c1ccc(C(=O)N(C)C)c3c(C(=O)N(C)C)ccc-4c13)-c1ccc(C(=O)N(C)C)c3c(C(=O)N(C)C)ccc-2c13 | CO | 435 | fluodb |
O=C1c2cccc3c(-n4c5ccccc5c5ccccc54)ccc(c23)C(=O)N1c1ccccc1 | CCCCCC | 403 | fluodb |
CC1=CC(C)=[N+]2C1=C(c1ccccc1)c1c(C)c(-c3ccccc3)c(C)n1[B-]2(F)F | ClCCl | 514 | fluodb |
COC(=O)c1ccccc1-c1c2cc3c4c(c2oc2c1ccc1cccc(=[NH2+])c12)CCCN4CCC3 | O | 601 | fluodb |
COc1cc(/C=C/c2nc3ccccc3s2)c(OC)cc1/C=C/c1nc(C)nc(/C=C/c2cc(OC)c(/C=C/c3nc4ccccc4s3)cc2OC)n1 | ClC(Cl)Cl | 441 | fluodb |
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(N(c2ccc(-c3ccc(/C=C4\SC(=S)N(CC(=O)O)C4=O)s3)cc2)c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2)cc1 | ClC(Cl)Cl | 507 | fluodb |
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(N(c2ccc(-c3ccc(-c4ccc(-c5ccc(N(c6ccc(-n7c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)ccc87)cc6)c6ccc(-n7c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)ccc87)cc6)cc5)s4)s3)cc2)c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2)cc1 | ClCCl | 418 | fluodb |
CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(S(=O)(=O)c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)nc2)cn1 | Cc1ccccc1 | 356 | fluodb |
CCN1C(=O)/C(=c2\c(=Cc3ccc4c(c3)C3CCCC3N4c3ccc(CO)cc3)sc(=O)n2CCCC(=O)O)SC1=S | CS(C)=O | 542 | fluodb |
CCCCCCOc1cc(-c2ccc(-n3c(/C=C/c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc3/C=C(\C#N)C(=O)O)cc2)c(OCCCCCC)cc1-c1ccc(-n2c(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2/C=C(\C#N)C(=O)O)cc1 | ClCCl | 426 | fluodb |
CCCCCCN1c2ccc(C=C(C#N)C(=O)O)cc2Sc2cc(-c3ccc4c(c3)c3ccccc3n4CCCCCC)ccc21 | ClCCl | 470 | 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 | C1COCCO1 | 913 | fluodb |
CCCCn1c(-c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)s3)cc2)nc2c3cccc4ccc5cccc(c5c43)c21 | CN(C)C=O | 405 | fluodb |
O=[N+]([O-])c1ccc(C=Cc2ccc(N(c3ccccc3)c3ccc(-c4nc5ccccc5nc4-c4ccc(N(c5ccccc5)c5ccc(C=Cc6ccc([N+](=O)[O-])cc6)cc5)cc4)cc3)cc2)cc1 | CC#N | 428 | fluodb |
CCOC(=O)C(C#N)=C1C=C(C)CC(C)(C)C1 | CO | 625 | fluodb |
CCCCN(CCCC)c1ccc2c(-c3cc(C)cc(C)c3)c3ccc(=[NH2+])cc-3oc2c1 | O | 535 | fluodb |
CCCCN1c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2Sc2cc(-n3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc43)ccc21 | ClCCl | 455 | fluodb |
CCN(CC)c1ccc(N=Nc2ccccc2C(=O)O)cc1 | CCO | 503 | fluodb |
OCc1cc2c(cc3ccc4cccc5ccc2c3c45)[nH]1 | CCOC(C)=O | 388 | fluodb |
CCN(CC)c1cc2oc(=O)cc(C)c2cc1C | CCO | 442 | fluodb |
CCC1=C(C)C2=C(c3ccc(-c4ccc(C)cn4)nc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C | ClCCl | 529 | fluodb |
Oc1ccc(-n2cccc2)cc1 | ClC(Cl)Cl | 325 | fluodb |
CCCCCCCCCCC1(CCCCCCCC)C(C=C2C(=O)C(C=C3N(C)c4ccc(C(=O)[O-])cc4C3(C)C)=C2O)=[N+](CCCCCC)c2ccccc21 | ClCCl | 644 | fluodb |
CN(C)c1ccc(C=CC(=O)c2ccccc2)cc1 | Cc1ccccc1 | 393 | fluodb |
c1ccc(C2(c3ccccc3)c3ccc4ccc5ccccc5c4c3-c3c2ccc2ccc4ccccc4c32)cc1 | ClCCl | 408 | fluodb |
Cn1nc2ccc(C=O)cc2c1-c1cc2ccccc2o1 | ClCCl | 367 | fluodb |
Cc1cc(=O)c2ccc(N)cc2o1 | CS(C)=O | 326 | fluodb |
C(=C/c1cc(-c2ccc3ccccc3c2)c(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1-c1ccc2ccccc2c1)\c1ccc(N(c2ccccc2)c2ccccc2)cc1 | ClCCl | 419 | fluodb |
N#CC(C#N)=Cc1nc2ccc(C#Cc3ccc(N(c4ccc(C#Cc5ccc6nc(C=C(C#N)C#N)sc6c5)cc4)c4ccc(C#Cc5ccc6nc(C=C(C#N)C#N)sc6c5)cc4)cc3)cc2s1 | Cc1ccccc1 | 480 | fluodb |
Oc1cc(N(c2ccccc2)c2ccccc2)ccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1 | CS(C)=O | 388 | fluodb |
CC1=[N+]2C(=C(c3c4ccccc4c(C)c4ccccc34)c3ccc(C)n3[B-]2(F)F)C=C1 | ClCCl | 517 | fluodb |
C[N+]1=C(C=CC2=C3Oc4c(cc(F)c(N5CCCC5CO)c4F)C=C3CCC2)C(C)(C)c2ccccc21 | CCO | 702 | fluodb |
CC1=C(Cl)C(C)=[N+]2C1=C(C)c1c(C)c(Cl)c(C)n1[B-]2(F)F | CC#N | 514 | fluodb |
CCCCCCCCN1C(=O)C2=C(c3ccc(-c4sc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)c5c4OCCO5)cc3)N(CCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(/C=C(/C#N)C(=O)O)s2)cc1 | C1CCOC1 | 530 | fluodb |
CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ncc(-c4sc(-c5cc(CCCCCC)c(/C=C(\C#N)C(=O)O)s5)cc4CCCCCC)c4nsnc34)cc2)cc1 | ClCCl | 548 | fluodb |
F[B-]1(F)n2c(cc3c2-c2ccccc2CC3)C(c2c(Cl)ncnc2Cl)=C2C=C3CCc4ccccc4C3=[N+]21 | CC#N | 645 | fluodb |
CC1=C(/C=C/c2ccc(N(C)C)cc2)C(C)=[N+]2C1=C(c1ccccc1)c1c(C)c(/C=C/c3ccc(N(C)C)cc3)c(C)n1[B-]2(F)F | ClCCl | 616 | fluodb |
Cc1ccc([C@@H]2C[C@](O)(c3ccccn3)C[C@](O)(c3ccccn3)[C@H]2C(=O)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1 | CC#N | 364 | fluodb |
CCCCCCCCN1C(=O)c2ccc3c4c(N5CCCCC5)cc5c6c(ccc(c7c(N8CCCCC8)cc(c2c37)C1=O)c64)C(=O)OC5=O | ClCCl | 692 | fluodb |
CC1=C(I)C(C)=[N+]2C1=C(c1cccc(-c3nnc(C)c4c3CCCC(O)CC4)c1)c1c(C)c(I)c(C)n1[B-]2(F)F | CC#N | 528 | fluodb |
CCN(CC)c1ccc2cc(/C=C/C(O)=C3\CC/C(=C\c4cc5ccc(N(CC)CC)cc5oc4=O)C3=O)c(=O)oc2c1 | C1COCCO1 | 513 | fluodb |
Cc1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)n1 | C1CCOC1 | 341 | fluodb |
CN(CCO)c1ccc(/C=C/C2=C(C#N)C(C(C#N)C#N)OC2(C)C)cc1 | CO | 575 | fluodb |
COc1ccc2cc(-c3c(Br)c(-c4ccccc4)c4n3[B-](F)(F)n3c(=c5ccc6c(c5)C=CC(=[O+]C)C=6)cc(-c5ccccc5)c3=N4)ccc2c1 | ClCCl | 695 | fluodb |
COc1ccc(C(=O)O)c([O-])c1 | CO | 298 | fluodb |
Cc1cc(C)c(B2c3cc(C(C)(C)C)cc4c5ccccc5c5c6ccccc6c6cc(C(C)(C)C)cc2c6c5c34)c(C)c1 | C1CCCCC1 | 429 | fluodb |
CCCc1ccc(-c2c3ccc(=[NH2+])cc-3sc3cc(N)ccc23)cc1 | O | 520 | fluodb |
CCCCCCCCOc1c(/C=C/c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc(-c2ccc(/C=C(\C#N)C(=O)O)s2)cc1/C=C/c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1 | ClC(Cl)Cl | 400 | fluodb |
Cc1ccc(-c2nc(-c3ccc(C#N)cc3)[nH]c2-c2ccc(C)cc2)cc1 | CO | 346 | fluodb |
COc1ccc(/C=C/C2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)cc1 | CS(C)=O | 570 | fluodb |
CCC1(CC)c2cc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21 | ClC(Cl)Cl | 402 | fluodb |
CC(C)(C)c1cc2ccc3cccc4c3c2c(c1)c1nc2c3cc(C(C)(C)C)cc5ccc6cccc(c(=O)n2c41)c6c53 | CCO | 390 | fluodb |
CC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)C)cc5)c5c6ccc(C#Cc7ccc(O)c8ncccc78)c7cccc(c2c45)c76)C(=O)N(c2cc(C(C)(C)C)ccc2C(C)(C)C)C3=O)cc1 | ClCCl | 546 | fluodb |
COc1ccc(/C=C/c2ccccc2)cc1 | CC#N | 317 | fluodb |
C[O+]=C1C=CC(=c2ccc3n2[B-](F)(F)n2c(C)cc(C)c2C=3C)C=C1 | CO | 528 | fluodb |
COc1ccc([C@@H]2C[C@](O)(c3ccccn3)C[C@](O)(c3ccccn3)[C@H]2C(=O)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1 | C1CCOC1 | 366 | fluodb |
Brc1ccc(/C=C/c2cnc3ccccc3n2)cc1 | ClCCl | 369 | fluodb |
Oc1ccccc1/N=C/c1ccccc1Oc1ccccc1 | CCCCCC | 367 | fluodb |
CN1c2ccccc2CCc2ccccc21 | CC#N | 279 | fluodb |
CCCCC1(CCCC)c2ccccc2-c2ccc(-n3c4ccsc4c4sc(-c5ccc(/C=C(\C#N)C(=O)O)s5)cc43)cc21 | C1CCOC1 | 473 | fluodb |
CCn1c2ccccc2c2cc(-c3cc(-c4ccc5c(c4)c4ccccc4n5CC)ncn3)ccc21 | C1CCOC1 | 360 | fluodb |
O=c1oc2ccc(Br)cc2cc1-c1cc2cc(Br)ccc2o1 | Cc1ccccc1 | 377 | fluodb |
COc1ccc(-c2csc(/C(C#N)=C/c3ccncc3)n2)cc1 | CC#N | 382 | fluodb |
Cc1cc(/C=C/c2ccc(Cl)c(Cl)c2)n2c1C=C1C=CC=[N+]1[B-]2(F)F | CS(C)=O | 557 | fluodb |
c1ccc(-c2c3c(c(-c4ccccc4)c4cc5ccccc5cc24)Cc2c(c(-c4ccccc4)c4cc5ccccc5cc4c2-c2ccccc2)C3)cc1 | CCCCCC | 388 | fluodb |
CCCCCCCCCCCCCCCCCCN1/C(=C\C=C\C=C2/SC(=S)N(CC(=O)O)C2=O)Sc2ccccc21 | CCO | 570 | fluodb |
[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1 | OCCO | 508 | fluodb |
Cc1ccc(-c2nc(-c3cccc(O)c3)[nH]c2-c2ccc(C)cc2)cc1 | CO | 300 | fluodb |
CC(C)(C)c1ccc(-c2nc3c4ccc(-c5cccc6ccccc56)cc4c4cc(-c5cccc6ccccc56)ccc4c3n2-c2ccc(C(C)(C)C)cc2)cc1 | CCOCC | 325 | fluodb |
COc1ccc2cc3c(C)cc(=O)oc3cc2c1 | CCCCCC | 337 | fluodb |
Fc1ccccc1-c1nc2sc3ccccc3c2s1 | CS(C)=O | 344 | fluodb |
Cc1ccc(-c2nc(N(c3ccccc3)c3ccccc3)sc2-c2ccc([N+](=O)[O-])s2)cc1 | ClCCl | 476 | fluodb |
CCN(CC)c1ccc2cc(-c3ccc(C(F)(F)F)cc3)oc(=O)c2c1 | CO | 364 | fluodb |
CN(C)c1ccc2c(c1)C(C)(C)C1=CC(=[N+](C)C)C=CC1=C2C#Cc1ccccc1 | O | 680 | fluodb |
CCC1=C(C)C2=Cc3c(I)c(I)cn3[B-](F)(F)[N+]2=C1C | CO | 513 | fluodb |
CCN1c2cc3c(cc2C(C)=CC1(C)C)C=c1cc2c(cc1C3(C)C)=[N+](CC)C(C)(C)C=C2C | CCO | 664 | fluodb |
CC1=CC(c2c3ccccc3cc3ccccc23)=[O+][B-]2(OC(=O)C(=O)O2)O1 | ClC(Cl)(Cl)Cl | 494 | fluodb |
CCCCCCCCOc1ccc(N(c2ccc(C=C(C#N)C(=O)O)cc2)c2ccc(OCCCCCCCC)cc2)cc1 | ClCCl | 440 | fluodb |
N#C/C(=C\C=C\c1ccccc1)c1ccccc1 | CC#N | 343 | fluodb |
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