smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
O=C(CCCCc1ccccc1)NCc1ncc2ccccn12 | 5,600 |
CC(=O)Nc1ccc(NC2CCS(=O)(=O)C2)cn1 | 5,601 |
O=S(=O)(NCC1=CCNCC1)c1cc2c(cc1Br)OCCO2 | 5,602 |
CCOc1ncccc1CNC(=O)c1cccnc1O | 5,603 |
CC1CCC(NC(=O)N2CCCC2c2nncn2C)c2ccccc21 | 5,604 |
FC(F)(F)c1cccc(CNc2c3c(nc4cc(-c5cccc(Cl)c5)nn24)CCCC3)c1 | 5,605 |
COc1ccc(C2=C(O)C(=O)N(c3cccc(N(C)C)c3)C2c2ccc(Br)cc2)c(OC)c1 | 5,606 |
CCC(Oc1ccccc1F)C(=O)N1CCCCC1c1ncccn1 | 5,607 |
CC(=O)NCC1CCCN(CC(=O)N2CCC(C)CC2)C1 | 5,608 |
C=C(Cl)CNC(=O)NC(C(=O)O)c1ccccc1 | 5,609 |
CS(=O)(=O)NCCc1ccc(C(=O)CSc2nnnn2Cc2ccccc2)s1 | 5,610 |
COc1ccc(CC(=O)NCCN2C(=O)SC(=Cc3ccc(Cl)cc3)C2=O)cc1 | 5,611 |
COC(=O)C(N)CN(CC(C)C)C1CC1 | 5,612 |
Cc1cc([N+](=O)[O-])cnc1NC(=O)c1ccc([N+](=O)[O-])cc1 | 5,613 |
CS(C)(=O)=NCCNC(=O)c1csc2ccccc12 | 5,614 |
CCC(CSC)NC(=O)C(N)c1ccccc1 | 5,615 |
CN(C)c1cccc(C(=O)N2CCn3nc(Cc4ccccc4)cc3C2)c1 | 5,616 |
CN(CC1CCCCC1)c1nnc(C2CCS(=O)(=O)C2)n1C | 5,617 |
Cc1cccc(N2CCC(NC(=O)Nc3ccccc3-n3ccc(C)n3)CC2)n1 | 5,618 |
Cc1ccc(CNC(=O)C2CCCN(c3ccnc(-c4cccc(F)c4)n3)C2)cc1 | 5,619 |
COC(CNS(=O)(=O)N1CCCCCC1)C(C)C | 5,620 |
NCC(c1ccccc1Br)N1CCCCC1 | 5,621 |
O=[N+]([O-])c1c(F)ncc(I)c1C(F)F | 5,622 |
CCc1nc(C2CCCN2C(=O)Cc2cc(F)ccc2OC)no1 | 5,623 |
CC(=O)NC(c1ccccn1)[C@H]1CC[C@H](CNC(=O)c2csc(C)c2)CC1 | 5,624 |
Cc1ccc(I)cc1NC(=O)NC1CCC(=O)N(C)C1 | 5,625 |
CCOc1ccccc1NC(=O)c1cc(OC)c(OC)cc1C | 5,626 |
CCn1nc2n(c1=O)CCC(C(=O)NCc1cc(F)ccc1F)CC2 | 5,627 |
N#CCc1c(I)ccc(Br)c1Br | 5,628 |
COc1cccc(COCC(=O)NCC(C)N2CCCC2)c1 | 5,629 |
COc1ccc(C2=NN(CCC(=O)NCCc3ccc(Cl)cc3)C(=O)CC2)cc1 | 5,630 |
CCCOCCC(=O)Nc1nc2ccccc2[nH]1 | 5,631 |
CCC(NCc1nccn1C)C1CCCCC1 | 5,632 |
O=C(O)COc1ccc(C(=O)O)c(F)c1 | 5,633 |
Cc1ccc(C(=O)NCCOCCO)cc1Cl | 5,634 |
Cc1c(C(C)NC(C)c2ccc3c(c2)COC3)cnn1C | 5,635 |
Cc1cn[nH]c1CNC(=O)CCc1c(C)noc1Cl | 5,636 |
CN(C)CCn1nc(-c2ccc(Br)cc2)cc1N | 5,637 |
Cc1cccc(C(=O)Nc2ccc(N3CCN(c4ccc(F)cc4)CC3)nc2)c1 | 5,638 |
O=C(Nc1ccccc1)Nc1ccc(Nc2ccccc2Cl)cc1 | 5,639 |
CC1CC(C#N)(C(=O)NC(C)Cc2ccsc2)C1 | 5,640 |
CCC(=O)N(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 | 5,641 |
CN(C)c1nccc(NCCCC(N)=O)n1 | 5,642 |
Cc1nc(CN(C)CC(C)C#N)sc1C | 5,643 |
Cc1c([N+](=O)[O-])cc(OC(F)(F)F)nc1C(F)(F)F | 5,644 |
Cc1ccc(C2=C(O)C(=O)N(c3ccccc3)C2c2ccc(C)o2)cc1 | 5,645 |
CN(C)CC1CCc2ccccc2N1C(=O)CN1CCC(=O)NC1=O | 5,646 |
COC(OC)C(=O)N1CCN(C(=O)CC(NC(C)=O)c2cccs2)CC1 | 5,647 |
N#Cc1ccc(N2Cc3ccccc3C2=NC(=O)c2cc3ccccc3oc2=O)cc1 | 5,648 |
CN1CCN(C)C(CNC(=O)c2cc(-c3ccc(F)cc3)on2)C1 | 5,649 |
Cc1cc(C)c(/C=C2/SC(S)=NC2=O)c(C)c1 | 5,650 |
c1ccc2c(NCCc3ccncc3)snc2c1 | 5,651 |
Cc1cccc(C(=O)N2Cc3ccccc3CC2C(=O)NCCN(C)C)c1 | 5,652 |
O=C(C(=C([S-])Nc1cccc2ccccc12)[n+]1ccccc1)c1cccc([N+](=O)[O-])c1 | 5,653 |
CNCCC(=O)Nc1nccn1C | 5,654 |
COc1ccc2c(c1)N1CCN(c3ccc(F)cc3)CC1C(C(=O)NCc1ccncc1)C2 | 5,655 |
CC(C)C(c1ccccc1)S(N)(=O)=O | 5,656 |
O=C(c1csc(Cc2ccc(Cl)cc2)n1)N1CCCCC1 | 5,657 |
CCCCP(=O)(CCCC)CCP(=O)(c1ccccc1)c1ccccc1 | 5,658 |
CCCN1CC(=O)N(CCCCS)CC1=O | 5,659 |
O=C(CC1CCOCC1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 | 5,660 |
Fc1cccc(-c2nn3c(-c4ccc5ccccc5n4)nnc3s2)c1 | 5,661 |
CC(C)C(C)NC(=O)CNS(=O)(=O)c1ccc(Cl)s1 | 5,662 |
CCc1cccc(CC)c1NC(=O)c1cccc2ncccc12 | 5,663 |
CC[C@@H]1C[C@H]1C(=O)N(CC)[C@@H]1COC[C@H]1O | 5,664 |
O=C(c1ccc(NCCCc2ccccc2)cn1)N1CCCc2ccccc21 | 5,665 |
O=C(CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCN(c2ccccc2F)CC1 | 5,666 |
Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(Br)cc1 | 5,667 |
Cc1cccn2c(CN(C)C(C)C)c(C(=O)N3CCCCC3)nc12 | 5,668 |
CCCN(CCC)C(=S)NC(C)c1ccc(CC)cc1 | 5,669 |
O=C(CBr)c1cc(S)cc(Br)c1OC(F)(F)F | 5,670 |
Cc1ncoc1C(=O)Nc1cc(N)ccc1Br | 5,671 |
CCOc1cc(Br)cc(OC(F)(F)F)c1B(O)O | 5,672 |
CC(C)N1CCC(c2nccnc2-c2cnn(C(C)C)c2)CC1 | 5,673 |
CCCn1ccc2cc(NC(=O)c3cc(O)nn3C)ccc21 | 5,674 |
COc1ccc(-c2cn(-c3ccc(C)cc3)c(NC(=O)CN(Cc3ccccc3)C(=O)c3ccccc3Cl)n2)cc1 | 5,675 |
CCCN(CC(F)(F)F)c1ccc(C(=O)O)o1 | 5,676 |
Cc1ccc2[nH]c(=O)c(C3=NN(C(=O)c4ccco4)C(c4ccco4)C3)c(-c3ccccc3)c2c1 | 5,677 |
Cc1cnc(Sc2c(F)cc(CO)cc2F)nc1 | 5,678 |
CC(NC(=O)NC(=O)N(C1CCCCC1)S(C)(=O)=O)C12CC3CC(CC(C3)C1)C2 | 5,679 |
CCC(C)NC(=O)C1CCC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1c1ccc(OC)cc1 | 5,680 |
COc1cc(NC2CCOC2C)ccc1Br | 5,681 |
NCC(F)C(F)F | 5,682 |
COc1ccc(C(=O)CCc2ccccc2F)cc1OC | 5,683 |
CC(NC(=O)c1cc2n(n1)CCC2)C(C)N1CCOCC1 | 5,684 |
CN(c1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 | 5,685 |
Cc1cc(C)cc(CC(C)NS(=O)(=O)C2CC(F)(F)C2)c1 | 5,686 |
COc1ccc(-c2noc(CCC(=O)NC3(C(=O)O)CCCCC3)n2)cc1 | 5,687 |
Cc1cc(C(=O)NC2CC(C#N)(c3ccccc3)C2)cc(C)n1 | 5,688 |
CCOCCCNC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1 | 5,689 |
COCC(=O)NC(CN(C)C)c1ccc(Cl)cc1 | 5,690 |
CCC(CC(=O)O)NC(=O)CC(C)CCNC(=O)OCC1c2ccccc2-c2ccccc21 | 5,691 |
COCCN(CCOC)C(=O)c1cc2sccc2[nH]1 | 5,692 |
CCC1(C(=O)NCC(C)CCCl)CCCC1 | 5,693 |
O=C(CCC1CCN(CCn2cnnc2)CC1)Nc1ccc(F)c(Cl)c1 | 5,694 |
O=C(C1CC1)N(Cc1cccc(C(F)(F)F)c1)CC1CC(c2ccc(F)cc2)=NO1 | 5,695 |
CNC(=O)Nc1ccnc(OC)c1 | 5,696 |
O=C1C=CC(=Nc2ccc(O)cc2)C=C1 | 5,697 |
Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccncc1 | 5,698 |
NNc1cccc(CSc2ccc(O)cc2)n1 | 5,699 |
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