smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
Nc1cccc(C(=O)c2cc(Cl)sc2Cl)c1Cl | 2,800 |
CCOc1ccc(C2=C(N3CCCC3)C(=O)N(Cc3ccccc3)C2=O)cc1 | 2,801 |
CNCC(C)C(=O)NC(C)(C)c1ccc([N+](=O)[O-])cc1 | 2,802 |
Cn1cnc2c1c(=O)n(CCCSc1nnc(CCC3CCCC3)[nH]1)c(=O)n2C | 2,803 |
COc1ccc(NC(=O)COc2ccccc2Cl)cc1Cl | 2,804 |
O=c1[nH]cccc1-c1noc(CC2(O)CCCCC2)n1 | 2,805 |
COc1cc(N2CCC(CCN)CC2)nc(C)n1 | 2,806 |
O=C(NCC1CCCO1)c1ccn2c(-c3ccc(F)cc3)nnc2c1 | 2,807 |
CCC(=O)Nc1ccc(S(=O)(=O)NCCN2CCC(C)CC2)cc1 | 2,808 |
COc1ccccc1NC(=O)C1CC(=O)N(c2ccc(Br)cc2C)C1 | 2,809 |
O=C(N1CCN(CCn2cccn2)CC1)C1(c2ccc(Cl)cc2)CCCC1 | 2,810 |
CCN(CC)C(=O)c1cc(Nc2cccc(C)c2)ccn1 | 2,811 |
Cc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1cccn1-c1ccc(O)cc1 | 2,812 |
O=C(c1ccc(Cl)cn1)N1CCCCC1 | 2,813 |
CCC(C)NN=C(C)C | 2,814 |
CCCC(Nc1ccccc1OC)C(=O)O | 2,815 |
CC(C)n1ccc(NC(=O)c2cccc3c2OCCCO3)n1 | 2,816 |
O=C(C1=COCCO1)N1CCCC(CO)C1 | 2,817 |
COc1cc(NC(=O)C2COc3ccccc3C2)ccc1F | 2,818 |
CCCCCN(Cc1cccc(N)c1)C(C)C | 2,819 |
CN(C)S(=O)(=O)c1ccc(C(=O)NC2CC3CCC2O3)o1 | 2,820 |
CC1(C(=O)O)CCN(C(=O)C(N)CCC(=O)O)C1 | 2,821 |
Fc1cnc(NCc2cscn2)nc1 | 2,822 |
Cc1cc(S(=O)(=O)N2CCN(C(C#N)c3ccc(F)cc3)CC2)ccc1Br | 2,823 |
COc1ccc(OC)c(/C=C/C(=O)NCc2cn3cc(C)ccc3n2)c1 | 2,824 |
CCCOc1ccc(C2=C(O)C(=O)N(c3cccc(N(C)C)c3)C2c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1 | 2,825 |
Cn1cc([C@@H]2NC(=O)CC[C@H]2NC(=O)NC2CCC3CCCCC3C2)cn1 | 2,826 |
FC(F)Oc1ccc(S)c(CCl)c1OC(F)F | 2,827 |
Nc1ccc(Cl)cc1C(=O)N1CCOC(CO)C1 | 2,828 |
CC1(C)CC(C(CO)CO[Si](C)(C)C(C)(C)C)C1 | 2,829 |
CCOc1ccc(/C=N\NC(=O)c2cc(C)nn2-c2nnc(C)c(=O)[nH]2)cc1 | 2,830 |
C=C(C)COc1ccc2c(CCCC)cc(=O)oc2c1 | 2,831 |
COc1ccc(NC(=O)c2ccnc(Nc3ccc4c(c3)OCO4)c2)cc1 | 2,832 |
CC1CNc2c(C(=O)NC3CCn4ccnc4C3)cnn2C1 | 2,833 |
CC(=O)Nc1cc(C(=O)NCC2CN(Cc3ccccc3)CC2C)ccc1F | 2,834 |
O=C(NCc1ccc(F)cc1)c1ccc(CSCc2ccccc2Cl)o1 | 2,835 |
O=S(=O)(NCc1cccnn1)c1cnn(CC2CCC2)c1 | 2,836 |
Cc1ccc(C)c(OCC(O)C(C)C)c1 | 2,837 |
O=C(NCC1(O)CCCCCC1)[C@H]1CCCNC1 | 2,838 |
CCC(C)N(CC)CC1(C)CCNC1 | 2,839 |
COCC(O)CNC(=O)CCc1ccco1 | 2,840 |
O=C(Nc1ccc(Nc2ccc(F)cc2)cc1)c1cccnc1 | 2,841 |
Cc1cc(Br)ccc1C(=O)Cc1ncc[nH]1 | 2,842 |
Cc1ccc(C)c(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)c1 | 2,843 |
N#Cc1cnnc(NCC2(c3ccc(F)cc3Cl)CC2)c1 | 2,844 |
O=C(c1cccnc1)N1CCCCC1c1nnc(C2CCC2)o1 | 2,845 |
COc1cc(C)ccc1OCCSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1 | 2,846 |
Cc1nn(-c2ccccn2)c2ncc(C(=O)NCC(=O)NC(C)(C)C)cc12 | 2,847 |
CCN(Cc1ccccc1)C(=O)CC1=C2CCCCC2N(Cc2ccc(F)cc2)C1=O | 2,848 |
CCOC(=O)Cc1cc(C(F)(F)F)cc([N+](=O)[O-])c1I | 2,849 |
CC(C)(N)c1cc(F)cc(F)c1 | 2,850 |
COc1cccn2ncc(C(=O)Nc3ccc(C(=O)NC(C)C)c(C)c3)c12 | 2,851 |
N#CC(N)COc1ccc(Cl)c(Cl)c1 | 2,852 |
COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCCCn2nc(C)cc2C)cc1 | 2,853 |
CCCC(CNC(=O)C(CCC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | 2,854 |
CCN(CC)CC1CCN(C(=O)c2cc(OC)cc(OC)c2)CC1 | 2,855 |
CC(C)C(C)(O)CNc1cc(F)c(F)c(F)c1 | 2,856 |
COC(=O)c1nc(NC(=O)c2nn(C)c(=O)c3ccccc23)sc1-c1ccccc1OC | 2,857 |
NC(=O)c1nccnc1Oc1cc(F)cc(Br)c1 | 2,858 |
c1ccc(NC2CCC2)cc1 | 2,859 |
O=[N+]([O-])c1cc(CNC2CC(O)C2)c(F)cc1F | 2,860 |
Cc1ccc(C2=C(O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2cn(C)c3ccccc23)cc1 | 2,861 |
Cc1n[nH]c(O)c1C(c1ccc([N+](=O)[O-])o1)c1c(C)n[nH]c1O | 2,862 |
Cc1cc2c(=O)[nH]c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc2s1 | 2,863 |
OC1(CN2CCCC2)CCCNCC1 | 2,864 |
O=C(CN1CCCCCC1)Nc1cccc(NCc2cc[nH]c2)c1 | 2,865 |
CC(C)NCC(O)c1coc2ccccc12 | 2,866 |
CC(C)(C)C1CCc2c(sc3nnn(CC(=O)Nc4ccccc4F)c(=O)c23)C1 | 2,867 |
O=C(CC1CC1)N1C2CCC1Cn1c(nnc1-c1ccccc1)C2 | 2,868 |
O=C(NCC1CCOc2ccccc21)c1ncc(F)cc1F | 2,869 |
CC(NC(=O)C1CCC2(C1)N=N2)c1ccco1 | 2,870 |
CN1CCCC[C@H]1C(=O)NCCc1cc[nH]n1 | 2,871 |
CC1(C)CCC(C(O)CC#N)N(C(=O)OC(C)(C)C)C1 | 2,872 |
COC(=O)C1CCCN1CCc1nc(-c2cccc(Cl)c2)no1 | 2,873 |
Cn1ncc(C#N)c1NC(=O)C=Cc1ccc(F)cc1 | 2,874 |
Cc1ccc(C(=O)C2CCCO2)c(C)c1 | 2,875 |
CCc1ncnc(Nc2cnn(CC(=O)NC3CCCC3)c2)c1F | 2,876 |
CCOc1cc(C(=O)OC)c(OC(F)F)cc1C(F)F | 2,877 |
CC(NC(C)c1nncn1C)c1cc(F)ccc1Br | 2,878 |
CCOc1cncc(N2CCCNCC2)n1 | 2,879 |
CCc1ccccc1NC(=O)c1nn2c(C)cc(C)nc2c1-c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 | 2,880 |
O=C(CCCn1cccc1)Nc1cc[nH]n1 | 2,881 |
COCCCNC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O | 2,882 |
CC(C)(CNC(=O)NC1CCOC2(CCSCC2)C1)c1cccs1 | 2,883 |
COc1ccc2c(c1)C(=O)CCN2C(=O)Nc1cccc(Cl)c1 | 2,884 |
CC(C)(CBr)Cc1cccc([N+](=O)[O-])c1 | 2,885 |
CS(=O)(=O)c1ccc(C(=O)Nc2ccccc2N2CCCCC2)cc1 | 2,886 |
CCOc1ccc(S(=O)(=O)Nc2cc3c(c4ccccc24)OC2(C3)N(C)c3ccccc3C2(C)C)cc1 | 2,887 |
Cc1ccc(NC(=O)c2cccc3ccncc23)c(C)c1 | 2,888 |
Cc1cscc1CNC(=O)N(C)CCC(=O)O | 2,889 |
Cc1c(N)cn(C(C)C)c(=O)c1Br | 2,890 |
O=C(CCCc1nnn[nH]1)NC1CCCCC1 | 2,891 |
Cc1ccc(CC(=O)NC(C)C(N)=S)cc1C | 2,892 |
COc1ccc(/C(=N/c2ccccc2)NC(N)=S)cc1 | 2,893 |
CC(C)(C)OC(=O)N[C@H](CC=O)c1ccncc1Cl | 2,894 |
CCNCc1ccc(OC(C#N)CC)cn1 | 2,895 |
CCCc1c(CO)cnn1Cc1ccc(F)cc1 | 2,896 |
O=C(c1ccc(F)cc1)n1nc(Nc2ccccc2)cc1Nc1ccccc1 | 2,897 |
O=[N+]([O-])c1cc(C(F)(F)F)ccc1CS(=O)(=O)Cl | 2,898 |
Cc1cn2cc(C(=O)N3[C@H](CO)C[C@@H]4CCCC[C@@H]43)sc2n1 | 2,899 |
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