smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCc1nn(C)c(NC(=O)c2cscn2)c1C | 9,500 |
O=C(NCCC1(O)CCOCC1)N1CCCCCC1 | 9,501 |
CCNc1ccc(COC(C)CC)cc1[N+](=O)[O-] | 9,502 |
CCC(=O)NCCN(Cc1ccc(OC)c(OC)c1)S(C)(=O)=O | 9,503 |
CC1CN(C(=O)C2=NOC(c3ccccc3)C2)CCO1 | 9,504 |
Cc1ccc(-c2ncc(CN)s2)c(Br)c1 | 9,505 |
CC(C)C(=O)NCC(=O)Nc1ccc(F)c(Cl)c1 | 9,506 |
Nc1c([N+](=O)[O-])cc(Cl)cc1C(F)(F)F | 9,507 |
O=C(NCc1ccccn1)Nc1cccc(Cl)c1 | 9,508 |
CCOc1ncccc1NC(=O)CC(C)N | 9,509 |
c1ccc(-c2nnc(N=C3CCCN3)o2)cc1 | 9,510 |
Cc1cc(=O)n(C)cc1NC(=O)CCC1CCOCC1 | 9,511 |
CCOc1ccc(/C=C/C(=O)Nc2ccc(C)c(C)c2)cc1OC | 9,512 |
O=C(O)[C@@H]1CCCN1C(=O)CC(Cc1ccccc1)c1ccccc1 | 9,513 |
CCCCOCCCNC(=O)/C=C/c1ccsc1 | 9,514 |
Cc1ccc(C(=O)Nc2cccc(CNC(=O)CCc3ncc[nH]3)c2)cc1 | 9,515 |
Cc1ncccc1CN1CCc2c(ncn2CCc2ccccc2)C1 | 9,516 |
Cc1cccc(Cn2c(C3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)c1 | 9,517 |
COc1ccc(CNC(=O)Cn2cnc3c(C)cccc3c2=O)cn1 | 9,518 |
CC(C)N(C(=O)COC(=O)c1cc(Br)ccc1O)c1ccccc1 | 9,519 |
CC(c1ccc(NC(=O)Cc2cccs2)cc1)N1CCOCC1 | 9,520 |
COC(=O)c1[nH]/c(=N/C(=O)c2cc(-c3cccs3)nn2C)sc1C(C)C | 9,521 |
O=C1CCN(c2cc(-c3cccnc3)nc(-c3cccc(F)c3)n2)CC1 | 9,522 |
COCc1cc(N2CC(CN)CC2C)c2cc(F)ccc2n1 | 9,523 |
OCC(NCc1ccc(Br)s1)c1ccccc1 | 9,524 |
CC1(C)CC(NC[C@H]2CCC[C@@H]2O)C(C)(C)O1 | 9,525 |
COC(=O)c1sc(N2CCCCC2)nc1NC(=O)CCCl | 9,526 |
O=C(NCC(O)CO)c1ccc2c(c1)COC2 | 9,527 |
CC(CN)CN(C)C(C)c1ccccc1F | 9,528 |
Cc1cn(CC2CNC(=O)C2)c(S)n1 | 9,529 |
Cc1ccc(-c2cc(N)c(=O)n(CC(N)=O)n2)o1 | 9,530 |
COc1ccc(-c2cccnc2)cc1NC(=O)C1CCCc2[nH]ncc21 | 9,531 |
CNc1ncc(C(=O)NCc2cc(C)cc3c(C)c(-c4ccccc4)[nH]c23)cn1 | 9,532 |
CCCCC(N)C(=O)N(C)C1CCC(C)(C)CC1 | 9,533 |
Cc1cnccc1C(=O)NCCc1ccc(O)c(CO)c1 | 9,534 |
COc1ccc(C(=O)Cn2nc(-c3ccccc3)c3c(c2=O)C2CCC3C2)cc1 | 9,535 |
CCCc1ncc(C#N)c(Cl)n1 | 9,536 |
COC(=O)C(CO)NC(=O)c1cccc(Br)c1Cl | 9,537 |
C[C@@H](NC(=O)c1c2c(nn1C)CCCC2)c1ncccc1F | 9,538 |
CC(CO)CNC(=O)c1ccccc1C(=O)O | 9,539 |
CC(C)C1CCC(CC(CN)NC(=O)OC(C)(C)C)CC1 | 9,540 |
Nc1ccccc1OCC(=O)OCC1CCCO1 | 9,541 |
O=C(NCC(=O)N1CCc2ccccc21)N1CC2C3C=CC(CC3)C2C1 | 9,542 |
O=C(NCCn1nc2c(cc1=O)CCCC2)c1ccc2noc(-c3ccccc3)c2c1 | 9,543 |
Cc1cc(N2CCCC(c3cc(O)ncn3)C2)cc(C)n1 | 9,544 |
O=C(O)[C@@H](NS(=O)(=O)CCC1CCOC1)c1ccccc1 | 9,545 |
COc1cccc(CNC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3C)c(=O)[nH]2)c1 | 9,546 |
CN(C(=O)NCCn1cccn1)C1CCCN(c2cccnn2)C1 | 9,547 |
Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1F | 9,548 |
CCCCCCNC(=O)C1CCN(c2ncc(-c3ccccc3)cn2)CC1 | 9,549 |
CC(C)NC(=N)c1cc(F)cc(F)c1 | 9,550 |
O=C(CBr)c1ccc([N+](=O)[O-])cc1F | 9,551 |
Cc1ccc(CNC(C)(C)c2ccc(Br)cc2)s1 | 9,552 |
CC1CN(C2=CC(=[N+]3CCOCC3)CC(C)(C)C2)CC(C)O1 | 9,553 |
O=C(COc1ccc(N2CCN(c3ccccn3)CC2)nn1)N1CCCCC1CCn1ccnc1 | 9,554 |
CCC(C#N)(CC)C(=O)NC1CCOC1C | 9,555 |
Cn1c(CO)cnc1SCC(=O)OC(C)(C)C | 9,556 |
CCCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2cccnc2)c1 | 9,557 |
Cc1c(CS(C)=O)cccc1NC(=O)c1cc(Cl)ccn1 | 9,558 |
NC(=O)C1CCCN(C(=O)C2CCN(c3nc4ccccc4s3)CC2)C1 | 9,559 |
Cc1cccc(CN(CC(=O)NC2CC2)S(=O)(=O)c2ccc(Cl)cc2)c1 | 9,560 |
NC1CCN(C(=O)c2occc2COc2ccccc2)CC1 | 9,561 |
O=C(O)C(c1ccsc1)N1CC2(CCC2)c2ccccc21 | 9,562 |
COc1ccc(OCc2nc3ccccc3nc2C)cc1 | 9,563 |
Cn1cc(CC(=O)Nc2cccc(Cl)c2Br)cn1 | 9,564 |
O=C(CS(=O)Cc1csc(-c2ccccc2)n1)NCc1cccs1 | 9,565 |
Brc1nc(C2Cc3ccccc32)ns1 | 9,566 |
COc1cccc(-c2cc(C(=O)Nc3cc(OC)c(Cl)cc3OC)c3ccccc3n2)c1 | 9,567 |
CCc1oc2ccccc2c1CC(=O)N1CCOCC1c1c(C)nn(C)c1C | 9,568 |
CCC1(c2ccccc2)OC(c2cc(C3CC3)nc3ccccc23)=NN1C(C)=O | 9,569 |
CC(N)C(=O)Nc1cc(-c2ccc3c(c2)CCC3)no1 | 9,570 |
COc1cc(-c2nnnn2-c2ccccc2C(F)(F)F)ccc1OCc1ccccc1 | 9,571 |
O=C(CCc1nc(C2CCCC2)no1)N1CCCSc2ccc(F)cc21 | 9,572 |
CC(CC1CCCC1)C(=O)NC(CO)c1ccccn1 | 9,573 |
CN1CCCC(N)(CC2CCCC2)C1 | 9,574 |
CC(=O)Nc1ccc(NC(=O)Nc2cccnc2O)cc1 | 9,575 |
CC(C)CNc1cnc(C(=O)N(C)c2ccccc2)cn1 | 9,576 |
Cn1nc(O)cc1C(=O)NCC1CC=CCC1 | 9,577 |
CCS(=O)(=O)Nc1cc(C(C)C)c(OC)cc1C | 9,578 |
Cc1c(C(=O)NN)sc(N)c1C#N | 9,579 |
COc1ccccc1Nc1ncccc1C(=O)N1CC2CCC1C2 | 9,580 |
CN(C)CCCNc1nccc(Nc2cccc(C(=O)O)c2)n1 | 9,581 |
Cc1cc(C(=O)Nc2cc(Cl)ccc2C)nc(NCCC(C)C)n1 | 9,582 |
Cc1cccc(C)c1CNC1CCN(C)C1 | 9,583 |
CC(NC(=O)CS(=O)(=O)c1ccc(Cl)cc1)c1ccccn1 | 9,584 |
CC1=NS(=O)(=O)N(CCc2ccccc2)C=C1C(=O)N1CCc2ccccc2C1 | 9,585 |
O=C1CN(CC(=O)N2CCN(Cc3ccc(Cl)cc3)C(=O)C2)CCN1 | 9,586 |
Cc1ccc(CNc2ccc3c(c2)OCC(=O)N3C)cn1 | 9,587 |
COc1cc(C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)ccc1OCC(=O)Nc1ccc(F)cc1 | 9,588 |
CC1c2cc3c(cc2C2(CCCC2)CN1Cc1ncnn1C(C)C)OCCO3 | 9,589 |
CC(CCN)CCC(=O)N1CCCCC1CO | 9,590 |
N#Cc1ccc(CS(=O)(=O)CCC2CCOCC2)cc1 | 9,591 |
CSc1ccnc(NC(C)C)n1 | 9,592 |
O=C(N[C@@H]1COC[C@H]1O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 | 9,593 |
CN(Cc1cccc(NN)n1)c1cccc(F)c1 | 9,594 |
CC(NCc1ccsc1)c1ccc(Cl)cc1 | 9,595 |
CCOc1cc(C2C(c3ccc(C)cc3)=C(O)C(=O)N2c2cccc3cccnc23)cc(Cl)c1OC | 9,596 |
CCC(=O)c1cc(Br)cc(/C=C/C(=O)O)c1 | 9,597 |
COC1CCCC1NC(=O)CCNC(C)C | 9,598 |
COCCNc1nnc(Sc2cc(C)nc(C3CC3)n2)s1 | 9,599 |
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