smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCn1c(SCC(=O)NC2CCCCC2C)nc2cc(S(N)(=O)=O)ccc21 | 1,500 |
CNCc1cccc(O)c1 | 1,501 |
O=C(NCCc1ccc(F)cc1)c1cc2sccc2[nH]1 | 1,502 |
CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)Cn1nc(C)cc1C)C2 | 1,503 |
CCCNc1cc(SC(C)CO)cc([N+](=O)[O-])c1 | 1,504 |
CC(C(=O)O)N(C)S(=O)(=O)c1cccc2c1OCC2 | 1,505 |
CC(O)CNC(=O)C(=O)NCC(C)O | 1,506 |
CCOc1ccc(B(O)O)c(C(F)(F)F)c1OC(F)F | 1,507 |
CCOC(=O)c1c(C)cc(CCl)cc1I | 1,508 |
Nc1[nH]nnc1C(=O)NCC1(c2ccccc2)CC1 | 1,509 |
O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCCCCC1 | 1,510 |
CCOc1cc(-c2cccc(OC)c2)nc2ccc(C(=O)NCc3ccccc3Cl)cc12 | 1,511 |
Clc1ccc(CON=C(CSc2ccccc2)CSc2ccccc2)cc1 | 1,512 |
Cc1cc(N)ccc1C(=O)N(C)CC(C)(C)C | 1,513 |
FC(F)(F)c1ccnc(OCC2CCCO2)c1 | 1,514 |
Cc1nc(-c2ccc(N3CCN(C(=O)CN4C(=O)COc5ccc(Cl)cc54)CC3)cc2)no1 | 1,515 |
Cc1nc(N)sc1Cc1cc(C#N)ccc1Cl | 1,516 |
COc1cn(C)nc1C(C)NC(=O)c1cccc(C)c1N | 1,517 |
O=S(=O)(c1ccc2c(c1)OCO2)N1CCNCC1 | 1,518 |
COc1ccc(C(=O)NC2CC3(CCOC3)C2)c(OC(C)C)c1 | 1,519 |
O=C(Cc1ccc(Br)cc1)Nc1cccc2c(O)cccc12 | 1,520 |
CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(=O)NN=CC3=C(N4CCOCC4)C(=Cc4ccccc4)CC3)cc2)C1 | 1,521 |
COCCC(NC(=O)Cc1ccc(C)c(OC)c1)C(=O)O | 1,522 |
CC(=O)c1ccccc1N1C(=O)C(Nc2ccc(N3CCC(C)CC3)cc2)=C(Sc2ccc(Cl)cc2)C1=O | 1,523 |
CCCc1nnc(NCCc2noc(C3CC3)n2)o1 | 1,524 |
Cc1ccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc1 | 1,525 |
Cc1cc(Cl)ccc1C=C(C=O)C(C)C | 1,526 |
NC(=O)c1cc2ccccc2nc1C1CCN(C(=O)CCc2ccno2)CC1 | 1,527 |
Cc1ccc(N)cc1NCC(=O)NC1CC1 | 1,528 |
CC(CC(O)CO)C1CC1 | 1,529 |
Cc1ccc(S(=O)(=O)NCC(=O)NCc2cccnc2)s1 | 1,530 |
O=C(NCCc1ccc(Cl)cc1)C(=O)c1cccn1Cc1ccccc1 | 1,531 |
N=C(NO)c1ccc(OC(F)F)c(Br)c1 | 1,532 |
COCCOCCNCc1cc2ccccc2nc1N1CCCCC1 | 1,533 |
Cc1ccc(O)c(CN(C)C(C)(C)C(=O)O)n1 | 1,534 |
O=C(NCC1(c2ccccc2)CC1)C1CCN(c2nc3ccccc3o2)CC1 | 1,535 |
CCCC(=O)N1CCC(NC(=O)COc2c(C)ccc(C)c2C)CC1 | 1,536 |
O=C(NCC1CCN(Cc2ccccc2)C1)N1CC2CCCC2C1 | 1,537 |
CCOc1ccc(C2C(c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC | 1,538 |
CC(C)c1ccc(CCN2CN(Cc3ccccc3)c3nc4ccccc4n3C2)cc1 | 1,539 |
Cc1csc(NS(=O)(=O)c2c(N)cccc2F)n1 | 1,540 |
CCN(C(=O)c1cc(C)nc2[nH]nc(C)c12)C1CCCNCC1 | 1,541 |
COc1ccc2cc(C3(C)NC(=O)N(CC(=O)N4CCN(c5ccccc5)CC4)C3=O)ccc2c1 | 1,542 |
NCC(CCO)c1cncn1C1CC1 | 1,543 |
CCNC(=O)CNc1ncnc(Cl)c1Br | 1,544 |
CCCCCOc1ccc(C2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(F)ccc2F)cc1 | 1,545 |
CN(C)C1CC(NC(=O)CNc2ccccc2C(N)=O)C12CCC2 | 1,546 |
CC(O)c1cn(CC(N)=O)nn1 | 1,547 |
COc1cccc(CCC(=O)N2CCN(CCOc3ccccc3)CC2)c1 | 1,548 |
CCOC(=O)Cc1cc(C(F)(F)F)c(CC)cc1F | 1,549 |
CNC(=O)c1ccc(N(C)C)c(S(=O)(=O)Cl)c1 | 1,550 |
CC(C)(C(=O)O)c1c(Cl)cccc1[N+](=O)[O-] | 1,551 |
CS(=O)(=O)c1ccccc1CNC1CCOC12CCCC2 | 1,552 |
CCNc1ncc(C(=O)Nc2nc3n(n2)CCCC3)cc1Cl | 1,553 |
CC(C#N)CN1C(=O)c2ccc(Br)cc2C1=O | 1,554 |
Fc1cc(OC(F)(F)F)cc(I)c1S | 1,555 |
CS(=O)(=O)N1CCN(C2CCCc3ccccc32)CC1 | 1,556 |
Cc1noc(C)c1C1CCCN1C(=O)Cn1ncn2cccc2c1=O | 1,557 |
Brc1cncc2nnnn12 | 1,558 |
CC(CNC(=O)[C@]12CNC[C@H]1CCO2)c1ccc(F)cc1 | 1,559 |
O=C(c1cc(S(=O)(=O)N2CCC3(CC2)COCCO3)c[nH]1)N1CCCC1 | 1,560 |
N#Cc1ccc2cc(CCl)[nH]c2c1 | 1,561 |
CN1CCC(CN)(N(C)C2CCCC2)CC1 | 1,562 |
Cc1cc(Cl)ccc1NC(=O)C1(C(=O)N2c3ccccc3CC2C)CC1 | 1,563 |
CN(Cc1csc(-c2cccs2)n1)C(=O)CCc1cccs1 | 1,564 |
CN(Cc1ccc(F)cc1F)CC(C)(C)CN | 1,565 |
O=C(NCC(C(=O)NC1CCC(C(=O)O)C1)C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | 1,566 |
CN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCOc2ccc(C(C)(C)C)cc2)SC1=S | 1,567 |
CCNC(=O)CN(C)Cc1ccccc1CN | 1,568 |
CC(C)(C)C(NC(=O)c1ccc(C2(O)COC2)cc1)C(F)(F)F | 1,569 |
Cc1sc2[nH]c(CCC(=O)N3CCC(NCC4CC4)CC3)nc(=O)c2c1C | 1,570 |
CCCC(C)(N)C(=O)N1CCC(C(=O)NCCCOC)CC1 | 1,571 |
CC1CCC(C2=CC(Cl)CCC2)CC1 | 1,572 |
COc1ccc(C2CN(C(=O)c3c(C)c(C)nn(C)c3=O)CCO2)cc1 | 1,573 |
CCOC(=O)C=C1CC(O)(C(F)(F)F)C(=O)N1 | 1,574 |
CCOc1ccc(-n2ccn3c(SC(C)C(=O)Nc4ccc5c(c4)OCCO5)nnc3c2=O)cc1 | 1,575 |
CN(C[C@@H]1CCCN1)C1CCC1 | 1,576 |
Cc1cc(CNCc2sccc2Br)on1 | 1,577 |
CC(C)(CNC1CCCC1CN)c1ccccc1 | 1,578 |
Nc1ccc(N2CCN(CCO)CC2)c(Cl)c1 | 1,579 |
O=C(COc1ccc(Cl)cc1)Nc1ccc(CC(=O)N2CCCCC2)cc1 | 1,580 |
CC1C(=O)Nc2cc(C(=O)N3CC=CC34CCCC4)ccc2N1C | 1,581 |
CC(C)(C)n1nc(C(=O)N2CC(NC3CCOC3)C2)cc1C1CC1 | 1,582 |
Cc1cc(C(=O)NCC(=O)N2CCCc3cc(F)ccc32)c(C)o1 | 1,583 |
CC(C)c1cc(NN)nc(CCN(C)C)n1 | 1,584 |
Cc1cc(C)c2c(N)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2n1 | 1,585 |
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)NCc1cccs1 | 1,586 |
CN(Cc1ccccc1NC(=O)NCCNS(C)(=O)=O)C1CCCCC1 | 1,587 |
Nc1ccc(OCC(F)F)cc1C(F)(F)F | 1,588 |
CCOCCC1(CNC(=O)Nc2cccn(C)c2=O)CCC1 | 1,589 |
FC(F)(F)c1cccc(CBr)c1Br | 1,590 |
CC(NC(=O)Nc1c(Cl)cccc1Cl)Oc1ccc(Cl)cc1 | 1,591 |
CSC1CCC(NC(=O)NCc2csc(C(C)C)n2)C1 | 1,592 |
CN1CCN(C(=O)C2CCCC(C(=O)O)C2)CC1c1ncc[nH]1 | 1,593 |
CC(=O)N1CCC(NCC(F)(F)CO)c2ccccc2C1 | 1,594 |
Cc1ccc(C(C)NC(=O)CN2CCC(C)(N)CC2)cc1C | 1,595 |
CC(C)(C)OC(=O)Nc1ccc2c(C(=O)OCCl)n[nH]c2c1 | 1,596 |
O=S(=O)(C(=Ic1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 1,597 |
COCC1CCCN(S(=O)(=O)N2CCN(c3ncnc(C)c3C)CC2)C1 | 1,598 |
CN(C)c1ccc(/N=N/c2ccc3ccccc3c2)cc1 | 1,599 |
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