smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
Cc1noc(-c2ccc(NC(=O)C(C)C)cc2)n1 | 10,700 |
N[C@H]1CCN(C(=O)c2ccc(Br)cc2C(F)(F)F)C1 | 10,701 |
Cc1ccc(C#N)c(N[C@@H]2C[C@H]2c2c(F)cccc2F)n1 | 10,702 |
Nc1ccc2nc3c(n2c1)CCCCC3 | 10,703 |
Cc1nc(C2CCN(C(=O)c3ccncc3)CC2)sc1C | 10,704 |
CCOC1CC(NC(=O)CNS(=O)(=O)c2cn(C)c(C)n2)C12CCC2 | 10,705 |
C=C(CC)CN1CCCCC1CNC | 10,706 |
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O | 10,707 |
COC(=O)CCC(=O)N1CCN(C(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 | 10,708 |
COc1ccc(C(=O)Nc2ccc3nc(NC(C)=O)sc3c2)cn1 | 10,709 |
CCN(c1nc(C(=O)O)co1)C1CCNCC1 | 10,710 |
O=C(N1CCOC2(CCNC2)C1)C1(c2cccc(Cl)c2)CCC1 | 10,711 |
Cn1cnnc1CC1(O)CCCN(Cc2ncc(C(C)(C)C)o2)C1 | 10,712 |
C[C@H](Nc1cc(-c2ccccc2)nc2ncnn12)c1ccc(Cl)cn1 | 10,713 |
Cc1[nH]cnc1CNC(=O)c1ccc2c(c1)CCNC2 | 10,714 |
O=C(NC1CCN(CC(F)(F)F)C1)N1CC[C@@H]2CC[C@@H](O)[C@@H]21 | 10,715 |
O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1)c1ccccc1 | 10,716 |
Cc1noc(CCCC(=O)N(C)CCC(=O)O)n1 | 10,717 |
NC(=S)NN=Cc1ccsc1Cl | 10,718 |
CC(C)C(=O)c1ccc(C2CCC2)cc1 | 10,719 |
CNS(=O)(=O)c1ccc(N2CCC(O)(C(F)F)C2)cc1 | 10,720 |
CCCCc1nnc(S(=O)(=O)Cl)n1C | 10,721 |
Cc1cc(C)nc(Nc2cccc(C(=O)NC(CS)C(=O)O)c2)n1 | 10,722 |
C[C@H](NC(=O)N1CCC(n2cncn2)CC1)c1ccccc1 | 10,723 |
CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)cc1OC | 10,724 |
COC(=O)CCN(CC(C)C)C(=O)Nc1ccccc1 | 10,725 |
CCC(O)c1ccc(OC)cc1C | 10,726 |
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCc2cn3ccccc3n2)CC1 | 10,727 |
Cc1cc(C(=O)NN=Cc2ccc3c(c2)OCO3)c(C)n1-c1ccc(F)cc1 | 10,728 |
CCn1nnnc1-c1cccc(N)c1Br | 10,729 |
O=C(CCC(=O)C(=O)O)OC/C=C/c1ccccc1 | 10,730 |
COC(=O)c1cc(NC(=O)COC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc(C(=O)OC)c1 | 10,731 |
Cc1c(F)cccc1NC(=O)C1CC1C(=O)O | 10,732 |
CCC(C)(N)C(=O)c1cc(Br)ccc1F | 10,733 |
CCCCN(C)C(=O)c1ccc(OC)c(F)c1 | 10,734 |
CCCc1cc(=O)oc2cc(OCc3nc4ccccc4n3C(F)F)ccc12 | 10,735 |
Cn1c(=O)c(C(=O)NCCCl)c(O)c2ccccc21 | 10,736 |
COC1CN(C(=O)CN=[N+]=[N-])CC1OC | 10,737 |
CCS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3n[nH]c(C)n3)c2)cc1 | 10,738 |
CCCc1noc(CN2CCOC(C)C2)n1 | 10,739 |
Cc1csc(N(CCCBr)C(C)C)n1 | 10,740 |
CCn1c(SCC(=O)N2CCCCC2)nc2cc(-c3ccccc3)sc2c1=O | 10,741 |
Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NS(C)(=O)=O | 10,742 |
C#CCOc1ccc(C)c([N+](=O)[O-])c1 | 10,743 |
COc1ccc(N)cc1C(=O)NCC(C)O | 10,744 |
CN(Cc1cccnc1CN)C1CCOC1 | 10,745 |
CCC1(CC)CN(S(=O)(=O)N2CCC(C)CC2)C1 | 10,746 |
O=C(NCCCBr)c1cc2c(s1)CCSC2 | 10,747 |
CC(Cc1cccs1)NC(=O)N1CCCc2c(cnn2C)C1 | 10,748 |
COC(=O)c1ccc(Oc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2OC)c([N+](=O)[O-])c1 | 10,749 |
CC[C@H](C)[C@H](NC(=O)CCc1c(C)nc2c(c1C)c(=O)[nH]n2C)C(=O)O | 10,750 |
CC(CN)N1CCCC(C(F)(F)F)C1 | 10,751 |
CC1(C)CN(C(=O)C2CCCCN2)CCO1 | 10,752 |
CCOC(=O)N1CCN(C(=O)N2CCCC(NC(=O)/C=C/c3ccco3)C2)CC1 | 10,753 |
NC1(CN2CCc3sccc3C2)CCCC1 | 10,754 |
CCCOc1ccc(C2C(c3cc(OC)ccc3OC)=C(O)C(=O)N2c2ccc(OCc3ccccc3)cc2)cc1 | 10,755 |
CC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCn1ncc(=O)c2ccccc21 | 10,756 |
CCOC(=O)N1CCc2c(sc(NCc3ccc(OC)c(Br)c3)c2C(=O)Nc2ccc(OC)cc2OC)C1 | 10,757 |
NCc1cccc(CNC(=O)C(=O)NCCc2ccc(O)cc2)c1 | 10,758 |
O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cnn(-c2ccccc2)c1 | 10,759 |
COc1cccc(Sc2cc(Cl)c(Cl)cc2N)c1 | 10,760 |
O=C(CSc1nc2ccccc2n1CCc1ccccc1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 | 10,761 |
CN(C)c1ccc(NC(=O)C2CCCC2)cc1 | 10,762 |
CC(C)(NC(=O)OCc1ccccc1)c1ncc(C(=O)O)cn1 | 10,763 |
Cc1ccc(CC2CCN(c3nc(N)c(C#N)nc3C)CC2)cc1 | 10,764 |
O=S(=O)(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cc(F)ccc1F | 10,765 |
CCC(Cl)C(C)NC(C)C | 10,766 |
COCCCN1C(=O)C(=Cc2ccc(OC)c(O)c2)SC1=S | 10,767 |
CC(C)(C)OC(=O)N1CCNC(C(F)C(F)(F)F)C1 | 10,768 |
CSc1cccc(NC(=O)Nc2ccc3nc[nH]c3c2)c1 | 10,769 |
O=C(c1ccc(I)cc1)c1cccc(F)c1Cl | 10,770 |
Cc1ccccc1-c1nnn(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)n1 | 10,771 |
CN(Cc1cc(C(C)(C)C)[nH]n1)C(=O)c1cccn2cnnc12 | 10,772 |
COC1CCC(N(C)C(=O)c2c(C)nsc2Br)CC1 | 10,773 |
CNC(=O)c1ccc(Cl)c(NC(=O)NCc2ccco2)c1 | 10,774 |
O=C(NC1CCC(C(=O)O)CC1)c1ccc(Cl)cn1 | 10,775 |
COc1ccc(Br)cc1NC(C)C(C)C | 10,776 |
CCc1nnc([C@H]2CCCN(Cc3cnn4ccccc34)[C@H]2C)o1 | 10,777 |
CCN(C(=O)C1CCN(C(=O)c2ccco2)CC1)c1ccccc1 | 10,778 |
CNC1CCCC1F | 10,779 |
Cn1c(N)nnc1SCc1ccc(Cl)s1 | 10,780 |
CCC(C)CC(CBr)Cc1cccc(Cl)c1 | 10,781 |
NC(=O)C1CCCN(Cc2ccc(NC(=O)CC3CCCN3)cc2)C1 | 10,782 |
NCCc1ccc(OCc2ccc(Br)cc2)cn1 | 10,783 |
CC1(c2ccccc2F)NC(=O)N(Cc2ccc(F)cc2)C1=O | 10,784 |
Cc1nc(CN(C)C(=O)c2cc(N)c(C)s2)cs1 | 10,785 |
COc1ccc(C(=O)N(C)Cc2nc3c(cnn3C)c(=O)[nH]2)cc1F | 10,786 |
CCCNC1(C(=O)O)CC1 | 10,787 |
Cc1nsc(SCCCC(C)(C)CN)n1 | 10,788 |
O=C(NCC1CCC(F)(F)C1)N1CCCCCC1 | 10,789 |
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NC3CCCCC3)cc2)CC1 | 10,790 |
Cc1cc(C)n(-c2ccc(F)cc2-c2cn(C(C)c3nnn[nH]3)nn2)n1 | 10,791 |
Cc1ccc(C(=O)N2C[C@H]3CCCC[C@H]3C2)cc1O | 10,792 |
C=CC(C)NCC(O)COc1ccccc1C#N | 10,793 |
CC(C)(C)c1ccc(OCCSCCCO)cc1 | 10,794 |
O=C(NC1CC1)C1CCCN1C(=O)c1cc(F)c(Cl)cc1Cl | 10,795 |
O=C(C(Sc1ccccc1)c1ccccc1)N1CCC(CO)C1 | 10,796 |
COc1cc(-c2nc(C(=O)NCc3ccc(F)cc3)cs2)ccc1OCc1ccccc1 | 10,797 |
CC(C)CCNc1ccc(C(=O)Nc2ccccc2C(C)(C)C)nn1 | 10,798 |
COc1ccc(-c2ncc(C(=O)NCc3nnc(C)n3C)s2)cc1 | 10,799 |
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