bb_id stringlengths 14 14 | smiles stringlengths 1 418 |
|---|---|
URSA-BB-000500 | COC(=O)CCS(=O)(=O)Cl |
URSA-BB-000501 | COc1ccccc1Oc1ccc(C(=O)O)cc1F |
URSA-BB-000502 | O=S(=O)(F)c1c[nH]cn1 |
URSA-BB-000503 | O=[N+]([O-])c1ccc(-n2c3ccccc3c3ccccc32)cc1 |
URSA-BB-000504 | CC(C)Oc1cccc(C(N)C(=O)O)c1 |
URSA-BB-000505 | N=C(N)Cc1ccc(F)cc1 |
URSA-BB-000506 | Nc1ccc2c(cnn2Cc2ccccc2)c1 |
URSA-BB-000507 | O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1 |
URSA-BB-000508 | CCOC(=O)CC(=O)Cc1cccc(OC)c1 |
URSA-BB-000509 | CC(C)(C)OC(=O)Nc1ccccc1B(O)O |
URSA-BB-000510 | Cc1cc(C)c2nc(S)cc(C)c2c1 |
URSA-BB-000511 | Cc1cnc(Cl)cc1O |
URSA-BB-000512 | COC(=O)C(C)(C)c1ccc(CCCl)cc1 |
URSA-BB-000513 | COC(=O)c1cnc(N2CCNCC2)s1 |
URSA-BB-000514 | CC(F)(C(=O)O)C1CCCC1 |
URSA-BB-000515 | CN1CCC(O)(c2cccs2)CC1 |
URSA-BB-000516 | C=CCC#N |
URSA-BB-000517 | CC1(C)OB(c2ccccc2[N+](C)(C)C)OC1(C)C |
URSA-BB-000518 | O=CCc1ccc(F)cc1Cl |
URSA-BB-000519 | CC1(C)OB(c2ccc(C(F)(F)F)c(F)c2F)OC1(C)C |
URSA-BB-000520 | O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCNCCO |
URSA-BB-000521 | O=C(O)c1ccc(-c2ccc(C(=O)O)c(O)c2)cc1O |
URSA-BB-000522 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 |
URSA-BB-000523 | CC1CCc2cc(F)ccc2N1C(=O)CCl |
URSA-BB-000524 | N#Cc1ccc(N)cc1Br |
URSA-BB-000525 | Nc1cc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)ccc1O |
URSA-BB-000526 | NC(Cc1ncc[nH]1)C(F)F |
URSA-BB-000527 | CN(C)S(=O)(=O)Cc1ccc(N)cc1 |
URSA-BB-000528 | CC(C)CCNCCC(C)C |
URSA-BB-000529 | NC(=O)C(F)(F)C(F)(F)C(F)(F)C(N)=O |
URSA-BB-000530 | FC1CN(Cc2ccccc2)C2C=CC1C2 |
URSA-BB-000531 | CC(O)c1cccc(S(C)(=O)=O)c1 |
URSA-BB-000532 | CN(C)C(=S)NCCCCN |
URSA-BB-000533 | CC(C)(CO)N1CCOCC1 |
URSA-BB-000534 | O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1Cl |
URSA-BB-000535 | NCC1(c2ccc(Cl)cc2Cl)CCC1 |
URSA-BB-000536 | O=Cc1cccc(OC(F)(F)F)c1 |
URSA-BB-000537 | O=C1CCC(CNCc2ccccn2)N1 |
URSA-BB-000538 | CC(C)(C)OC(=O)N(C1CCOCC1)C1CNC1 |
URSA-BB-000539 | CC(CC=O)C1CCOCC1 |
URSA-BB-000540 | Nc1ncc(-c2ccc(OC(F)(F)F)cc2)cn1 |
URSA-BB-000541 | COC(=O)c1ccc(F)c(N)c1 |
URSA-BB-000542 | Nc1nsc(SCc2ccccc2)n1 |
URSA-BB-000543 | CCOC(=O)C(CC)(CO[Si](C)(C)C(C)(C)C)C(=O)OCC |
URSA-BB-000544 | C#CCCNC(=O)NCCC#C |
URSA-BB-000545 | O=C(O)CN1CCCC(NC(=O)OCc2ccccc2)C1 |
URSA-BB-000546 | O=[N+]([O-])CS(=O)(=O)c1ccccc1 |
URSA-BB-000547 | CC(=O)Nc1ccc(N=[N+]=[N-])cc1C |
URSA-BB-000548 | Clc1nccc(-c2cccnc2)n1 |
URSA-BB-000549 | CC(=O)Nc1ccc(OCC(=O)O)cc1 |
URSA-BB-000550 | Cc1ccccc1Cc1nc2ccccc2n1CC(=O)O |
URSA-BB-000551 | CC(C)(C)OC(=O)N[C@]1(C)CC[C@@H](N)CC1 |
URSA-BB-000552 | O=S(=O)(CCCBr)c1ccc(F)cc1 |
URSA-BB-000553 | Cc1c(N)cccc1C#N |
URSA-BB-000554 | CC1(C)OB(c2cc(F)c(F)cc2C(F)F)OC1(C)C |
URSA-BB-000555 | Cc1ccc(F)c(CBr)c1Cl |
URSA-BB-000556 | S=C(CCC1CCCC1)N1CCCCC1 |
URSA-BB-000557 | C=CCOc1ccc(/C=C2/SC(S)=NC2=O)cc1 |
URSA-BB-000558 | Cn1c(SCC#N)nc2ccccc2c1=O |
URSA-BB-000559 | COc1cccc(NC(=O)C(C)Cl)c1 |
URSA-BB-000560 | COc1c(C=O)cccc1B(O)O |
URSA-BB-000561 | CC(=O)Nc1nc2ccc(C(=O)O)cc2s1 |
URSA-BB-000562 | O=c1[nH]sc2cc(F)ccc12 |
URSA-BB-000563 | Nc1[nH]ncc1C(=O)O |
URSA-BB-000564 | O=c1[nH]ccc2ncnn12 |
URSA-BB-000565 | COc1cc(C#N)c(F)cc1N |
URSA-BB-000566 | CC(C)[C@H]1CN2C(=N[C@H]1c1ccccc1)Sc1ccccc12 |
URSA-BB-000567 | CCOc1ccc(Br)cc1[N+](=O)[O-] |
URSA-BB-000568 | CCOC(=O)Nc1cncc(Br)c1 |
URSA-BB-000569 | O=C(O)c1noc2c1CCCC2 |
URSA-BB-000570 | Cc1ccc(Cl)c(C(=O)Cl)c1 |
URSA-BB-000571 | O=C(O)c1nc(Cl)c2ccsc2n1 |
URSA-BB-000572 | CO[Si](CCC(F)(F)F)(OC)OC |
URSA-BB-000573 | O=C(O)c1ccc(C(F)F)c(OC(F)(F)F)c1 |
URSA-BB-000574 | Nc1ccccc1-c1nccs1 |
URSA-BB-000575 | O=C(O)CNCc1cc(Cl)ccc1O |
URSA-BB-000576 | CCC(C)(CC(=O)O)C(=O)O |
URSA-BB-000577 | N#CCc1cccs1 |
URSA-BB-000578 | N#Cc1ccc(F)c([N+](=O)[O-])c1 |
URSA-BB-000579 | NS(=O)(=O)c1ncccc1O |
URSA-BB-000580 | N#Cc1ccccc1CS(=O)(=O)Cl |
URSA-BB-000581 | COC(=O)COc1ccc(C)cc1-n1nc2ccccc2n1 |
URSA-BB-000582 | FC(F)(F)C12CC(C3CCNCC3)(C1)C2 |
URSA-BB-000583 | COc1c(F)cc(F)c(B(O)O)c1F |
URSA-BB-000584 | CNc1cc(F)cc(OC)c1 |
URSA-BB-000585 | Nc1cc(Cl)c(Cl)c(Cl)c1Cl |
URSA-BB-000586 | CC(C)(C)OC(=O)CCC(C=O)NC(=O)OCC1c2ccccc2-c2ccccc21 |
URSA-BB-000587 | Nc1c(Cl)cc(C(F)(F)F)cc1[N+](=O)[O-] |
URSA-BB-000588 | CC(C)(C)OC(=O)N1CCCO[C@H](C(=O)O)C1 |
URSA-BB-000589 | Cc1cccn2cc(-c3ccccc3)nc12 |
URSA-BB-000590 | CN(C)C[C@@H](N)c1ccccc1 |
URSA-BB-000591 | OCCOc1cccnc1 |
URSA-BB-000592 | O=C(O)C[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 |
URSA-BB-000593 | O=C(O)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 |
URSA-BB-000594 | O=C(O)C1(C(F)F)CC(F)C1 |
URSA-BB-000595 | NCC(c1ccccc1Cl)N1CCCC1 |
URSA-BB-000596 | O=[N+]([O-])c1cc(Br)ccc1O |
URSA-BB-000597 | COC(=O)[C@@H](CO)NC(=O)OC(C)(C)C |
URSA-BB-000598 | Cc1nn(CCO)cc1Cl |
URSA-BB-000599 | NCc1ccc[nH]1 |
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