bb_id stringlengths 14 14 | smiles stringlengths 1 418 |
|---|---|
URSA-BB-000300 | F[B-](F)(F)CC1CCCC1 |
URSA-BB-000301 | O=C1OCc2cccc(Br)c21 |
URSA-BB-000302 | CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2Cl)C1 |
URSA-BB-000303 | CN(C)/C=C(\C#N)c1ccccc1 |
URSA-BB-000304 | CCCCOCC(C)O |
URSA-BB-000305 | N=c1[nH]cc(-c2ccccc2)[nH]1 |
URSA-BB-000306 | CCOC(=O)c1ccc(N)c(O)c1 |
URSA-BB-000307 | CC(C)(C)OC(=O)C=C1CN(C(=O)OC(C)(C)C)C1 |
URSA-BB-000308 | NCc1ccc(OC(F)(F)Cl)cc1 |
URSA-BB-000309 | NC(=O)c1c(Cl)cccc1I |
URSA-BB-000310 | Nc1ccc(-c2cn3c(n2)CCCC3)cc1 |
URSA-BB-000311 | CNCC(C)(C)N(C)C(=O)OC(C)(C)C |
URSA-BB-000312 | O=C1c2ccccc2-c2ccc(-c3ccccc3)cc21 |
URSA-BB-000313 | O=C1CC(c2ccccc2)CO1 |
URSA-BB-000314 | Cc1cc(-c2ccccc2)ccc1B(O)O |
URSA-BB-000315 | CC(=O)c1ccc(-c2ccc(C=O)o2)cc1 |
URSA-BB-000316 | O=C(O)C(OC1CCCC1)c1ccccc1 |
URSA-BB-000317 | CCOc1cc2c(cc1Br)CCC(=O)N2 |
URSA-BB-000318 | CC(C)(C)OC(=O)N[C@@H]1C=CCC[C@@H]1CO |
URSA-BB-000319 | Brc1cc2cccnc2c2ccccc12 |
URSA-BB-000320 | CC(C)(C)OC(=O)N1CC2(CC(=O)NC2CO)C1 |
URSA-BB-000321 | O=C(c1ccc(-c2ccccc2)cc1)C(O)O |
URSA-BB-000322 | NCCC1CCC(O)CC1 |
URSA-BB-000323 | COc1ccccc1I |
URSA-BB-000324 | Cc1nc2ncccc2[nH]c1=O |
URSA-BB-000325 | Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1 |
URSA-BB-000326 | O=C1C[C@@H](NC(=O)OCc2ccccc2)C(=O)O1 |
URSA-BB-000327 | O=C(O)CSc1cc(C(F)(F)F)cc(SCC(=O)O)n1 |
URSA-BB-000328 | Cc1n[nH]c(C(=O)O)n1 |
URSA-BB-000329 | CCc1nc(Cl)cc(Cl)n1 |
URSA-BB-000330 | N[C@H](Cc1ccc(Br)s1)C(=O)O |
URSA-BB-000331 | CC1(C)OB(c2ccc(C(=O)c3ccc(F)cc3)cc2)OC1(C)C |
URSA-BB-000332 | Cc1cccn2ccnc12 |
URSA-BB-000333 | Cc1c(S(=O)(=O)Cl)cnn1C(F)F |
URSA-BB-000334 | CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC |
URSA-BB-000335 | CC(C)(C)OC(=O)n1cnc2ccccc21 |
URSA-BB-000336 | O=C(O)C1CC2(C1)CC2(F)Cl |
URSA-BB-000337 | O=[PH](O)c1ccccc1 |
URSA-BB-000338 | COc1ccccc1Oc1ccccc1 |
URSA-BB-000339 | CC(C)(C)OC(=O)N1CCN(c2cccc(F)n2)CC1 |
URSA-BB-000340 | CC1(C)CNc2cc(Br)cnc2O1 |
URSA-BB-000341 | CCc1ccc(-c2csc(N)n2)cc1 |
URSA-BB-000342 | N#Cc1[nH]c(=O)c(=O)[nH]c1C#N |
URSA-BB-000343 | Cc1nccc(N)n1 |
URSA-BB-000344 | CC(=O)OCCC(=O)c1ccccc1 |
URSA-BB-000345 | O=C(O)c1ccc(-n2cccn2)cc1Cl |
URSA-BB-000346 | O=c1ccc(-c2ccc(F)cc2)cn1Cc1ccccc1 |
URSA-BB-000347 | CCCCCCOc1ccc2c(c1)Oc1cc(OCCCCCC)ccc1C2c1ccccc1C(N)=O |
URSA-BB-000348 | CP(C)c1ccccc1 |
URSA-BB-000349 | Nc1ncc(Cl)cc1[N+](=O)[O-] |
URSA-BB-000350 | COC(=O)CCN1CCNCC1 |
URSA-BB-000351 | Cc1ccc(/C=C/C(=O)Cl)o1 |
URSA-BB-000352 | O=C(CCCl)N1CCCCC1 |
URSA-BB-000353 | COc1cc(C(N)CO)ccn1 |
URSA-BB-000354 | COc1cc(Cl)cc(Br)c1I |
URSA-BB-000355 | COC(=O)c1cc(Cl)c(S(N)(=O)=O)c(Cl)c1 |
URSA-BB-000356 | CCOC(=O)[C@H](O)[C@H](N)c1ccccc1 |
URSA-BB-000357 | Clc1ncc(CBr)cc1I |
URSA-BB-000358 | CS(=O)(=O)CC(=O)O |
URSA-BB-000359 | Fc1ccccc1-c1ccc(Br)cc1 |
URSA-BB-000360 | COC1CCC=CO1 |
URSA-BB-000361 | O=C1C=C(Cl)NC2=NC(C(F)(F)F)CCN12 |
URSA-BB-000362 | CCCNCc1ccc([N+](=O)[O-])cc1 |
URSA-BB-000363 | CC(=O)N[C@@]12C[C@H]3C[C@@H](C1)C[C@](C(=O)O)(C3)C2 |
URSA-BB-000364 | C=CCNCc1cccs1 |
URSA-BB-000365 | CC(F)(F)c1ccc(Cl)c(C(F)(F)F)c1 |
URSA-BB-000366 | O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCC1 |
URSA-BB-000367 | CN1CCC(c2cccc(Br)c2)CC1 |
URSA-BB-000368 | NC(=O)[C@@H](N)c1ccccc1 |
URSA-BB-000369 | CCOC(=O)c1ccc([N+](=O)[O-])cc1N |
URSA-BB-000370 | Cn1c(C(=O)O)cc2ccnc(Cl)c21 |
URSA-BB-000371 | c1cncc(C2CCCCN2)c1 |
URSA-BB-000372 | O=C(O)c1ccc(N2CCOCC2)cc1 |
URSA-BB-000373 | CCOc1ccc(OCc2ccc(C(=O)OC)o2)cc1 |
URSA-BB-000374 | NC(=O)c1cccc(Cl)c1O |
URSA-BB-000375 | Fc1ccccc1COc1ccc(Br)cn1 |
URSA-BB-000376 | O=C(O)c1cc(C(=O)O)cc(-c2cc(-c3cc(C(=O)O)cc(C(=O)O)c3)cc(-c3cc(C(=O)O)cc(C(=O)O)c3)c2)c1 |
URSA-BB-000377 | O=CC(C=O)c1cccc(C(F)(F)F)c1 |
URSA-BB-000378 | Clc1cc2cc(Br)ccc2cn1 |
URSA-BB-000379 | CC1(C)OB(c2c(F)cncc2F)OC1(C)C |
URSA-BB-000380 | O=c1[nH]nc(Cc2ccc(F)c(Br)c2)c2ccccc12 |
URSA-BB-000381 | O=c1[nH]cnc2cc(N3CCOCC3)ccc12 |
URSA-BB-000382 | COC(=O)c1cc2[nH]ncc2cc1F |
URSA-BB-000383 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(NC(=O)OC(C)(C)C)C(=O)O |
URSA-BB-000384 | Cc1cccc2c1n(-c1ccc(Br)cc1)c(=O)n2CC(=O)NCC(F)(F)F |
URSA-BB-000385 | COC(=O)CCCOc1ccc(Br)cc1F |
URSA-BB-000386 | CCOC(=O)c1cccc(C(C)(C)C)c1N |
URSA-BB-000387 | CCCCS(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 |
URSA-BB-000388 | COc1cc(C)c(C=O)c(OC)c1OC |
URSA-BB-000389 | FC1(Cl)CC12CNC2 |
URSA-BB-000390 | CN(C(=O)C1Cc2ccccc2CN1)C1CCOCC1 |
URSA-BB-000391 | Fc1ccc(-c2csc(S)n2)cc1 |
URSA-BB-000392 | Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 |
URSA-BB-000393 | CC1(C)OB(c2cc(F)cc(Cl)c2N)OC1(C)C |
URSA-BB-000394 | COc1nn(CCC(=O)O)cc1[N+](=O)[O-] |
URSA-BB-000395 | Cc1nc(C(=O)O)cnc1Cl |
URSA-BB-000396 | O=C(OCc1ccccc1)N1CCC(COc2cccc(Br)c2)CC1 |
URSA-BB-000397 | O=C(O)[C@H](O)CCc1ccccc1 |
URSA-BB-000398 | Brc1cc2c3ccccc3c(Br)cc2c2ccccc12 |
URSA-BB-000399 | O=C(O)c1cn(-c2ccccn2)c(=O)c2ccccc12 |
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