bb_id stringlengths 14 14 | smiles stringlengths 1 418 |
|---|---|
URSA-BB-000400 | CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC |
URSA-BB-000401 | Fc1ccc(Br)c(OC(F)F)c1 |
URSA-BB-000402 | CCN(CC)C(=O)c1ccc(CCl)cc1 |
URSA-BB-000403 | Brc1ncn2c1CNCC2 |
URSA-BB-000404 | C1CC2(CCN1)CCN2 |
URSA-BB-000405 | Cc1ccc(C)c(CCl)c1 |
URSA-BB-000406 | CCCCN(CCC#N)c1ccccc1 |
URSA-BB-000407 | CCOC(=O)/C(C#N)=C\c1ccc(Cl)cc1 |
URSA-BB-000408 | Cc1ccc(C(=O)c2ccn(C(=O)c3ccc(F)cc3)n2)c(C)c1 |
URSA-BB-000409 | O=S(=O)(Cl)c1ccccc1OCc1ccccc1 |
URSA-BB-000410 | COC(=O)c1cccn2ncnc12 |
URSA-BB-000411 | CCN1CCc2nc3ccccc3c(C(=O)O)c2C1 |
URSA-BB-000412 | OCC1CC2(C1)OCCO2 |
URSA-BB-000413 | CCCn1cc[n+](C)c1 |
URSA-BB-000414 | NS(=O)(=O)c1ccc(I)cc1 |
URSA-BB-000415 | CC(C)(C)OC(=O)n1c(B(O)O)cc2ccc(C#N)cc21 |
URSA-BB-000416 | O=Cc1ccc(C2CCCCC2)cc1 |
URSA-BB-000417 | OCCC#Cc1ccccn1 |
URSA-BB-000418 | O=C(OCc1ccccc1)N1CCC1CO |
URSA-BB-000419 | COc1ccc(NC(C)=O)cc1NC(C)C |
URSA-BB-000420 | Cc1cc(OC(C)C(=O)O)ccc1Cl |
URSA-BB-000421 | NC(CC(=O)O)c1cc(F)c(F)cc1F |
URSA-BB-000422 | CC(C)(C)NC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 |
URSA-BB-000423 | O=S(O)c1cc2cccnc2s1 |
URSA-BB-000424 | C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O |
URSA-BB-000425 | OCCSC(F)(F)F |
URSA-BB-000426 | COC(=O)c1nc(N2CCOCC2)sc1C |
URSA-BB-000427 | C[C@@H]1CN[C@@H]1CN=[N+]=[N-] |
URSA-BB-000428 | C#CCNCC=C |
URSA-BB-000429 | CN(C)CN(C)C |
URSA-BB-000430 | CCOC(=O)c1nn(-c2ccc(C)cc2)c(=N)c(C#N)c1C |
URSA-BB-000431 | CCOc1cc(N)c([N+](=O)[O-])cc1Br |
URSA-BB-000432 | O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl |
URSA-BB-000433 | NC(=O)c1ccc(-n2ccnc2)c(Cl)n1 |
URSA-BB-000434 | O=Cc1cncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 |
URSA-BB-000435 | CCC(C)n1ncc(I)c1C(=O)O |
URSA-BB-000436 | CNCC#Cc1ccccc1 |
URSA-BB-000437 | O=C(O)c1cc2cn[nH]c2cn1 |
URSA-BB-000438 | COc1ccc(CNC(=O)c2ccnc(Cl)c2)cc1 |
URSA-BB-000439 | c1cn(CC2CCCN2)cn1 |
URSA-BB-000440 | CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)OC1CCCCC1 |
URSA-BB-000441 | NNC(=O)c1ccc(Cn2cc(Cl)cn2)o1 |
URSA-BB-000442 | Sc1nc2cccc(Br)c2s1 |
URSA-BB-000443 | CCOc1cc(OC)cc(C(=O)O)c1 |
URSA-BB-000444 | Fc1ncc(I)c(F)n1 |
URSA-BB-000445 | O=C(O)c1ccc([N+](=O)[O-])cc1-c1ccccc1 |
URSA-BB-000446 | CC(C(=O)O)C1CCOC1 |
URSA-BB-000447 | COC1=NCCC(C)(C)C1 |
URSA-BB-000448 | CC(C)(N)c1c(F)cccc1Br |
URSA-BB-000449 | Cc1c(-c2cc(N)n[nH]2)cnn1C |
URSA-BB-000450 | F[B-](F)(F)C1CCC1 |
URSA-BB-000451 | CCC(C(=O)O)N(c1ccc(F)cc1)S(C)(=O)=O |
URSA-BB-000452 | CC(C)(C)C1=C(O)COC1=O |
URSA-BB-000453 | COc1ccccc1COCC(=O)O |
URSA-BB-000454 | Cc1ccnc(C)c1CCl |
URSA-BB-000455 | OCc1nc(-c2cccnc2)no1 |
URSA-BB-000456 | N=c1cc(Br)nc[nH]1 |
URSA-BB-000457 | O=C(O)C1Cc2ccccc2NC1=O |
URSA-BB-000458 | ClCCn1cccn1 |
URSA-BB-000459 | O=Cc1ccc(P(c2ccc(C=O)cc2)c2ccc(C=O)cc2)cc1 |
URSA-BB-000460 | O=C(O)c1n[nH]c2nc(F)ccc12 |
URSA-BB-000461 | O=Cc1cc(O)c(F)c(F)c1 |
URSA-BB-000462 | O=S(=O)(Cl)c1ccc(N2CCOCC2)nc1 |
URSA-BB-000463 | CC(C)(C)OC(=O)Nc1ccc(N)nc1 |
URSA-BB-000464 | CCOC(=O)[C@]12CNC[C@@]1(C(F)(F)F)CNC2 |
URSA-BB-000465 | O=C(O)COCc1nc(O)c2ncccc2n1 |
URSA-BB-000466 | CCOc1cnc(N)nc1 |
URSA-BB-000467 | O=C(NCc1ccco1)c1ccccc1 |
URSA-BB-000468 | O=S(=O)(Cc1cccc(Cl)c1)Oc1c(F)c(F)c(F)c(F)c1F |
URSA-BB-000469 | C#Cc1ccc(OC)cc1 |
URSA-BB-000470 | O=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1 |
URSA-BB-000471 | OB(O)c1ccc(B(O)O)cc1 |
URSA-BB-000472 | CC(C)(C)OC(=O)N1CCC(C(N)CO)CC1 |
URSA-BB-000473 | Cc1nn(C)cc1C(=O)NN |
URSA-BB-000474 | Cc1cc(C)c(OCC(=O)N/N=C/c2ccc3cc[nH]c3c2)c(C2CCOCC2)c1 |
URSA-BB-000475 | Cc1cc(Br)cc(C(=O)O)c1O |
URSA-BB-000476 | N#Cc1cccc(Cl)c1F |
URSA-BB-000477 | OB(O)c1ccc(C2CCCCC2)cc1 |
URSA-BB-000478 | CC(C)Oc1ccc(C(=O)O)cc1I |
URSA-BB-000479 | CCOC(=O)C(F)C(=O)CC |
URSA-BB-000480 | Nc1ccc2cc(F)ccc2n1 |
URSA-BB-000481 | COC(=O)c1ccc(S)nc1 |
URSA-BB-000482 | CC(C)=CCCC(C)C=O |
URSA-BB-000483 | COC(=O)c1cc(N=C=O)cc(C(=O)OC)c1 |
URSA-BB-000484 | Oc1ccnc(C2CC2)n1 |
URSA-BB-000485 | CCOC(=O)C(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1 |
URSA-BB-000486 | C1CN2CCC(CC2)N1 |
URSA-BB-000487 | N#Cc1ccc(-c2ccco2)cc1 |
URSA-BB-000488 | CC(C)(C)OC(=O)N1CCC(Oc2ccc(C(N)=O)cc2)CC1 |
URSA-BB-000489 | C=C(C)C(=O)OCC(O)COCCC[Si]1(C)O[Si](C)(CCCOCC2CO2)O[Si](C)(CCCOCC2CO2)O[Si](C)(CCCOCC2CO2)O1 |
URSA-BB-000490 | Cc1cc(-c2ccco2)ccc1O |
URSA-BB-000491 | N#Cc1[nH]ncc1Cl |
URSA-BB-000492 | O=C(O)/C=C/C(F)(F)F |
URSA-BB-000493 | CN(C)c1ccc(C2NCCC3(O)CCCCC23)cc1 |
URSA-BB-000494 | NCCc1cc(F)ccc1[N+](=O)[O-] |
URSA-BB-000495 | Brc1cccc(C2CNCCO2)c1 |
URSA-BB-000496 | CC1(C)OB(c2ccc3c(c2)CCCC3=O)OC1(C)C |
URSA-BB-000497 | N[C@@H]1c2ccccc2C[C@H]1P(c1ccccc1)c1ccccc1 |
URSA-BB-000498 | NC1=NCC(CO)S1 |
URSA-BB-000499 | CCOC(=O)c1nc(-c2ccc(Br)cc2)no1 |
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