product_smiles stringlengths 4 104 | rule_id int64 0 11.2k |
|---|---|
CC(C)(C)OC(=O)NC(CC1COCCC1)CNC(Oc2ccc(cc2)[N+](=O)[O-])=O | 409 |
c1cc(ccc1OC)C(c2ccc(cc2)OC)CCNC(=O)c3cccnc3 | 410 |
CC(C)(C)OC(=O)N1CC(C1)(CNC(=O)c2c(ccc(F)c2Cl)F)C3CCCCN3C | 411 |
CN(C)C(C)(CCCC)CNC(=O)c1ccc(c(Cl)c1)Cl | 411 |
CC(C)(C)OC(=O)N(C)C(CNC(=O)c1cccc(C(OCCNC(OC)=O)c2cc(Cl)ccc2)c1)CC3CCCOC3 | 412 |
CC(C)(C)OC(=O)NC(CNCC(Cn1c2ccc(F)cc2c3c1ccc(F)c3)O)C | 413 |
CC(C)(C)OC(N1CCN(CC1)C(c2c(cccc2)F)CNCC(CC)CC)=O | 414 |
c1cc(ccc1Nc2ncc(cc2)C(=O)N)CCNCc3ccccc3 | 415 |
CC(C)(C)OC(=O)NC(CO)CNCCN | 416 |
C1CC(CCC1CNCC)CC(=O)OCC | 417 |
C[Si](C)(C)CCOCn1ccc2c3c(C(N(C)CN3C4CCC(CC4)CNCC(F)(F)F)=O)cnc12 | 418 |
CC(C)(C)OC(=O)N1C(CC2CCCC12)CNCc3ccccc3 | 419 |
C[Si](C)(C)CCOCn1ccc2c3c(C(N(C)CN3C4CCC(CC4)CNCC(F)(F)F)=O)cnc12 | 419 |
c1(Cl)cc(cc(Cl)c1NCC(OCC)=O)CCNC(C(c2ccc(cc2)O)O)C | 419 |
c1cc(ccc1)CCOCCC(N(C)CCNCC(O)c2c3SC(=O)Nc3c(OCc4ccccc4)cc2)=O | 420 |
c1cc(ccc1)CCOCCC(N(C)CCNCC(O)c2c3SC(=O)Nc3c(OCc4ccccc4)cc2)=O | 421 |
FC(F)(F)c1cc(-c2[nH]c(nc2)C3CCC(CC3)CNCC)ccc1 | 422 |
C1CN2CCC1C(NCCc3n(C)c4ccccc4c3)C2 | 423 |
FC(F)(F)Oc1ccc(cc1)CNCC | 423 |
C1CN2CCC1C(NCCc3n(C)c4ccccc4c3)C2 | 424 |
c1cc(ccc1C(OCC)=O)-c2cc(-c3ccc4C(C)(C)CCC(C)(C)c4c3)c(cc2)OCCCNC5CC5 | 425 |
CC(C)(C)OC(NC(C(O)CNCc1cc(ccc1)OC)Cc2cc(F)cc(F)c2)=O | 426 |
C1CCC(C1)c2nc(cc(-c3nc(no3)-c4cc(C)c(OCCNCCO)c(CC)c4)c2)OC | 427 |
CC(C)(C)[Si](C)(C)OC1CCC(CC1)CNCCO | 427 |
O=S(=O)(NCCOc1c(cc(C2C(C#N)=C(NC=3CC(CC(=O)C2=3)CCC)C)cc1Br)OCC)C | 428 |
n1cccnc1NCCN2CC(O)C(CC2)NCc3ccccc3 | 429 |
CC(C)(C)OC(N1CCC(CC1)(CCCNc2ccc(nc2C)N3CC(CC3)N4CCCC4C)C(=O)OCC)=O | 430 |
C[Si](C)(C)CCOCN1C(c2cc(ccc2N=C1n3ncc(C(OCC)=O)c3)NCC)=O | 431 |
CC(C)(C)OC(=O)NC(CN=[N+]=[N-])CCC(OC)=O | 432 |
C(C)(=O)CC(C(O)CN=[N+]=[N-])O | 433 |
CC(C)(C)OC(=O)NC(CN=[N+]=[N-])CCC(OC)=O | 433 |
CC(C)(C)OC(N1CC(CC1CN=[N+]=[N-])O)=O | 433 |
CC(C)(C)OC(N1CCN(CC1)c2c(cc(N3C(=O)OC(CN=[N+]=[N-])C3)cc2)F)=O | 433 |
[N-]=[N+]=NCCCCC#C | 433 |
[N-]=[N+]=NCCCC1NC(c2[nH]c3c(cc(OC)cc3)c2C1)=O | 434 |
FC(F)(c1ccc(C)cn1)CN=[N+]=[N-] | 435 |
C(C=CCC=CCCCCC)C=CCC=CCCCCN=[N+]=[N-] | 436 |
CC(C)(C)OC(=O)N1CC(CC(CN=[N+]=[N-])C1)N2C(c3c(noc3C)-c4c(Cl)cccc24)=O | 437 |
CC(C)(C)OC(=O)N1CC(CC(CN=[N+]=[N-])C1)N2C(c3c(noc3C)-c4c(Cl)cccc24)=O | 438 |
CC(C)(C)OC(NC(CC1CCCOC1)CN=[N+]=[N-])=O | 438 |
Cc1ccccc1-c2c(ccc3CC(CN=[N+]=[N-])Oc23)F | 438 |
FC(F)(c1ccc(C)cn1)CN=[N+]=[N-] | 438 |
O=S(=O)(C)c1cc(C(CCN=[N+]=[N-])NC(=O)c2c3c(cnc2)n(nc3)-c4ccc(cc4)F)ccn1 | 439 |
CC(C)(C)OC(C1CC2(CCC1(CC2)CN)CN)=O | 440 |
CC(C)(C)OC(=O)NC(CN)C | 441 |
CC(C)(C)OC(C1CC2(CCC1(CC2)CN)CN)=O | 441 |
FC(F)(c1ccc(C)cn1)CN | 442 |
C(C=CCC=CCCCCC)C=CCC=CCCCCN | 443 |
CC(C)(C)OC(=O)N1CC(N2c3cccc(Cl)c3-c4noc(c4C2=O)C)CC(CN)C1 | 444 |
C1COCCN1CCCN2C=3c4cc5OCOc5cc4C(C=3c6c(cc(c(OCCCN)c6)OC)C2=O)=O | 445 |
NCCc1cc(Cc2cccnc2)cc(CCC(OCC)=O)c1 | 446 |
c1cc(ccc1SC(C#N)(CCCCCN)c2ccc(OC)c(c2)OC)C | 447 |
FC(F)(c1ccc(C)cn1)CN | 448 |
CC(C)(C)OC(N1C2C(CC1CN)CCC2)=O | 449 |
O=S1(=O)N(CC(CN)C1)CC | 450 |
c1cc(ccc1CCCN)CCCCC | 451 |
O=S1(=O)N(CC(CN)C1)CC | 452 |
CC(C)(C)OC(=O)N1CC(N2c3cccc(Cl)c3-c4noc(c4C2=O)C)CC(CN)C1 | 453 |
CC(C)(C)OC(NC(CC1CCCOC1)CN)=O | 454 |
C(C=CCC=CCCCCC)C=CCC=CCCCCN | 455 |
CC(C)(C)OC(=O)N1CC(N2c3cccc(Cl)c3-c4noc(c4C2=O)C)CC(CN)C1 | 455 |
CC(C)(C)OC(NC(CC1CCCOC1)CN)=O | 455 |
CC(C)(C)OC(NC(COC)CN)=O | 455 |
Cc1ccccc1-c2c(ccc3c2OC(CN)C3)F | 455 |
FC(F)(c1ccc(C)cn1)CN | 455 |
CC(C)(C)OC(N1C2C(CC1CN)CCC2)=O | 456 |
O(CC)P(OCC)(CCOCCN)=O | 457 |
O=S(=O)(c1cc(ccn1)C(NC(=O)c2c3c(cnc2)n(nc3)-c4ccc(cc4)F)CCN)C | 458 |
O=S(=O)(c1cc(ccn1)C(NC(=O)c2c3c(cnc2)n(nc3)-c4ccc(cc4)F)CCN)C | 459 |
Cc1ccccc1-c2c(ccc3c2OC(CN)C3)F | 460 |
c1ccccc1COC(=O)NC(CN)COC | 461 |
c1ccccc1COC(=O)NC(CN)COC | 462 |
c1c(C)nc(CCN)cc1 | 463 |
c1cc(ccc1CCCN)CCCCC | 463 |
CC(C)(C)OC(=O)NC(CCC(OC)=O)COS(=O)(=O)c1ccc(cc1)C | 464 |
C1OC(CCC1)OCC2Oc3c(cc(cc3CC2)F)[N+]([O-])=O | 465 |
CCOC(Cc1ccco1)=O | 466 |
c1cc(ccc1Br)-c2nc(c(C)o2)CCOCc3ccccc3 | 467 |
C(CCCOCCCOCCCCCCCCCCCCCCCCCC)O | 468 |
c1cc(ccc1)C(CC=C)(COC)C | 469 |
C1CCC(C1)OCCOc2ccc(cc2)Cc3cc(ccc3Cl)Br | 470 |
CC(C)(C)OCCCON | 471 |
O=S(=O)(C)OCCCC1=C(c2ccc(C)nc2N(CC)C1=O)c3cccc(c3)Cl | 472 |
O=S(=O)(C)OCCCC1=C(c2ccc(C)nc2N(CC)C1=O)c3cccc(c3)Cl | 473 |
O=S(=O)(C)OCCC(C)(C)CC1OCCO1 | 474 |
O1CCOC12CCC(CC2)(CC)COS(=O)(=O)c3ccc(cc3)C | 475 |
CC(C)(C)[Si](C)(C)OCC1C(CCN1C(=O)OC(C)(C)C)O | 476 |
CC(C)(C)[Si](C)(C)OCC(C)(C)c1cc(N)n(-c2ccccc2)n1 | 477 |
CC(C)(C)[Si](C)(C)OCC(C)(C)CCC#N | 478 |
CC(C)(C)OC(N1CC(C1)CCOc2cccc(Oc3ccc(cc3)Cl)c2)=O | 479 |
c1cc(-c2oc(-n3c(ncc3)C)nc2CCCCOc4c(C)cccc4)c5c(cccc5)c1F | 480 |
c1cc(c(c(F)c1OCCOC)C#N)I | 481 |
c1cc(OCCBr)cc([N+]([O-])=O)c1OCC(OC)=O | 482 |
CN(C)CCOc1ccc(cc1)C(Cc2ccc(cc2)Cl)=O | 483 |
O=C(CN1N=C(c2cc(F)ccc2)c3c(cc(OCC)cc3)C1=O)N(c4ccc5nc(oc5c4)C)C | 484 |
c1cc(ccc1OCCCCCC)S(=O)(=O)N(CC(C)C)CC(=O)OCC | 484 |
FC(F)(F)c1cc(-c2cc3n(nnc3c(C#N)n2)C)ccc1OCC4CCN(CC4)c5cc(ccn5)C | 485 |
c1cccc2nc(-c3c(OCCOCCOCCOC)cc([N+](=O)[O-])cc3)sc12 | 486 |
CC(C)(C)OC(=O)NC(COc1c(cc(N)cc1)-c2n(C)ncc2)C | 487 |
FC(F)(F)c1cc(-c2cc3n(nnc3c(C#N)n2)C)ccc1OCC4CCN(CC4)c5cc(ccn5)C | 487 |
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