smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
N#Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 | 10,800 |
COc1cccc(CC(=O)NCCc2cc(C)n(C(C)C)c2C)c1 | 10,801 |
O=C(CCc1ccccc1C(=O)O)NCCCOc1ccc(F)cc1 | 10,802 |
CC(C)(CCc1nc2ccccc2[nH]1)CON | 10,803 |
CCOc1ccc(/C=N\Nc2nc(CC)cc(=O)[nH]2)cc1[N+](=O)[O-] | 10,804 |
O=C(Nc1ccc(F)cc1)C1CC1C(=O)Nc1ccc2c(c1)OCO2 | 10,805 |
O=[N+]([O-])c1cc(F)c(Br)cc1N1CCCC1CO | 10,806 |
Cc1cc(CNCc2nnc(C3CC3)s2)c(OC(F)F)cc1C | 10,807 |
Cc1ccccc1NC(=O)CSc1ccc2c(c1)OCCCO2 | 10,808 |
O=C(O)c1cc(O)c(Br)cc1OC(F)(F)F | 10,809 |
CCCCC(=O)NCc1cccnc1 | 10,810 |
COc1ccc(CCNC(=O)c2cn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)cn2)cc1OC | 10,811 |
CC(C)C[C@@H](NC(=O)c1cc(-c2ccccc2)ns1)C(=O)O | 10,812 |
Cc1nn(CC(C)C)c2sc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cc12 | 10,813 |
CC1CN(C(=O)C(NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)CCN1 | 10,814 |
COc1ccc(CCN2CCNCC2)cc1C | 10,815 |
Cn1ccc(CC2CCCCC2Br)n1 | 10,816 |
Cc1ccc(S(=O)(=O)C(CNC(=O)C(=O)NCCN2CCOCC2)c2cccs2)cc1 | 10,817 |
CCN(CC)c1ccc(C2C(c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(C(C)(C)C)cc2)cc1 | 10,818 |
Cc1ccc(Br)cc1NC(=O)c1ccoc1C | 10,819 |
CC(=O)c1cccc(Nc2nncc(Nc3c(F)cccc3F)n2)c1 | 10,820 |
CC(CNC(=O)N1CCc2cc(F)ccc21)c1nccs1 | 10,821 |
Cc1cc(O)c(C2CCOCC2)cc1Cl | 10,822 |
CCCNC(CN(C)c1cccc(F)c1)C(N)=O | 10,823 |
Cc1cccc(N2CCN(c3cc(-c4nc(-c5ccccc5)no4)c4ccccc4n3)CC2)c1 | 10,824 |
CSc1ccc(C2SCC(O)=Nc3c2c(C)nn3C)cc1 | 10,825 |
CN(CCCC(=O)NC(C)(C)CN)S(=O)(=O)c1ccc(F)cc1 | 10,826 |
Cc1cccc(NC(=O)c2c[nH]c(=O)n(-c3ccccc3)c2=O)c1 | 10,827 |
O=C(c1cccnc1)C1CCC(F)(F)C1 | 10,828 |
CCc1ccc(-c2noc(N)c2CC)cc1 | 10,829 |
CCn1cc(NC(=O)NC2(C)CCS(=O)(=O)C2)cn1 | 10,830 |
Cc1nc(NC(=O)c2cc(=O)n(C)cn2)sc1C | 10,831 |
CC(C)(CN)CCCN1CCOCC1 | 10,832 |
N#CCOc1ccc(NC(=O)c2cc(O)nc3ccccc23)cc1 | 10,833 |
Cc1nn(-c2ccccc2)c(NC(=O)C2CCN(CC(F)F)CC2)c1Cl | 10,834 |
COc1ccc(C)cc1CC(=O)Nc1cc(C(=O)O)ccc1OC(C)C | 10,835 |
C=CC(N)c1cc(F)ccc1O | 10,836 |
Oc1ccc(SCc2ccncc2Cl)cc1 | 10,837 |
CN(C=O)C(C(=O)O)C1CCOCC1 | 10,838 |
CCC[C@H](CC(=O)O)NC(=O)CCCCNC(=O)OCC1c2ccccc2-c2ccccc21 | 10,839 |
CC(NC(=O)C(C)(C)CN)c1cnn(C)c1 | 10,840 |
CC1CCCC(C)C1C=O | 10,841 |
CCCCCCCCNC(N)=NCCc1nccn1C(F)F | 10,842 |
CCC1CCC(NCc2ccc(F)cc2)CC1 | 10,843 |
CC(=O)NC(CC(=O)N1CCCCC1)c1ccc(Cl)cc1 | 10,844 |
O=[N+]([O-])c1ccc(CSCc2ccccc2)cc1 | 10,845 |
CCC(CC)C(=O)NC1CCN(c2nc(C3CCCC3)nc3c2CCOCC3)CC1 | 10,846 |
CCOc1ccc(C2=C(O)C(=O)N(c3cc(Cl)ccc3OC)C2c2ccc(C(C)C)cc2)cc1Cl | 10,847 |
Cn1c(CN2CCCC2)nnc1C1CCCN(C(=O)CCn2ccnc2)C1 | 10,848 |
Cc1c(Cl)cccc1N=C1SCCN1C(=O)c1ccc(CS(C)(=O)=O)cc1 | 10,849 |
Cc1cccc(CNC(=O)c2ccnc(NCc3ccccc3Cl)n2)c1 | 10,850 |
CCn1cc(CNC(=O)C(C)c2ccc(F)c(F)c2)c(=O)[nH]c1=O | 10,851 |
CC(=O)Nc1ccc(-n2cnc(C(=O)NCc3ccc(C)o3)c2)nc1 | 10,852 |
CC(C)CCNC(=O)C1CCN(C(=O)CN2CCC(O)C3CCCCC32)CC1 | 10,853 |
CC(=O)Nc1cc(C(=O)NC2CN(C)CC2(C)C)ccn1 | 10,854 |
O=C(OCc1ccccc1)N1CCN(C(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 | 10,855 |
CC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1cn(C2CCC2)nn1 | 10,856 |
CCOc1ccc(C2=C(O)C(=O)N(c3ccc(C)cc3)C2c2ccc(C(=O)OC)cc2)cc1OC | 10,857 |
Cc1ccc(N)c(NC(=O)NCC(=O)O)c1 | 10,858 |
Cc1nnc(N2CCN(C(=O)c3cccnc3)CC2)s1 | 10,859 |
CC1CN(C(=O)NC(C)C2CCCN(C3CCC3)C2)CC(=O)N1 | 10,860 |
CCCOc1ccc(CCC(=O)NC2CC(CC(=O)O)C2)cc1 | 10,861 |
CN1C(=S)N(CCCN2CCOCC2)C(=O)/C1=C\c1ccc(/C=C2\C(=O)N(CCCN3CCOCC3)C(=S)N2C)s1 | 10,862 |
CCNc1cc(Sc2nncs2)cc([N+](=O)[O-])c1 | 10,863 |
O=C(c1cc(-c2ccccc2)n[nH]1)N1C[C@H]2CNC(=O)[C@]23CCCC[C@@H]13 | 10,864 |
COc1ccccc1Nc1nccc(NCc2ccc(F)cc2)n1 | 10,865 |
CS(=O)(=O)CCNC(=O)C1CC(=O)N(C2CCCCC2)C1 | 10,866 |
O=C(Nc1cccnc1)C1CC2C=CC1C2 | 10,867 |
O=C(NC(CO)C(=O)O)c1cc(I)cc(I)c1O | 10,868 |
COCCS(=O)(=O)N1CCN(c2ncnc3scc(-c4ccc(C)cc4)c23)CC1 | 10,869 |
O=C(Cc1cnccn1)N1CCCC(c2ccccc2)(c2ccccc2)C1 | 10,870 |
NCCSc1nnnn1-c1ccccc1 | 10,871 |
C=C(C)C(=O)C(=C)COC | 10,872 |
CC(C)NC(=O)C1CN(S(C)(=O)=O)CC12CCCC2 | 10,873 |
Cc1ccc(OCCCC(=O)Nc2cccc(F)c2)c(C)c1 | 10,874 |
CC(CNc1csc(Cl)n1)C1CC1 | 10,875 |
COCCn1cc(C(=O)NC(C)C(O)c2c(F)cccc2Cl)cn1 | 10,876 |
CCc1ccc(S(=O)(=O)Nc2nc(-c3ccc4c(c3)NC(=O)C(C)O4)cs2)cc1 | 10,877 |
CC(O)C1CCN(C(=O)Nc2ccncc2Br)CC1 | 10,878 |
CC(OCC1CCCO1)C(=O)NCCC(C)(C)C(=O)O | 10,879 |
COc1ccccc1OCCNC(=O)c1c(C)nn(C)c1C | 10,880 |
O=C1CC(C(=O)N2CCN(C(=O)CCC3CCCCC3)CC2)CCN1 | 10,881 |
O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(S(=O)(=O)N2CCCC2)ccc1F | 10,882 |
O=C(NCc1cccc(F)c1)C1CCN(c2cnc3nccnc3c2)CC1 | 10,883 |
Cc1nc2ccccc2nc1CSCC1CCNCC1 | 10,884 |
O=C(CSc1nc(-c2ccccc2)c[nH]1)NC1c2ccccc2-c2ccccc21 | 10,885 |
COCCN(CCC#N)c1ccc(OC)cc1N | 10,886 |
O=C(c1ccc(Br)o1)N(Cc1ccsc1)C1CC1 | 10,887 |
Cc1csc(NN=C2CCCCC2)n1 | 10,888 |
COCC(C)NCC1(O)CCC(C)CC1 | 10,889 |
CC(=O)NC(Sc1ccc(Cl)cc1)C(=O)c1ccccc1 | 10,890 |
Cc1[nH]c(C)c(S(=O)(=O)NCc2cccc(Cl)c2)c1-c1nnc(C2CC2)o1 | 10,891 |
Cc1noc(C)c1CCSc1nnc(C(C)(C)C)[nH]1 | 10,892 |
CC(=O)N(CCc1c[nH]c2ccccc12)C1(C(=O)NCc2cccnc2)CCCCC1 | 10,893 |
CC(=O)NCCc1ccc(=O)[nH]c1 | 10,894 |
Cc1cnccc1C(=O)N1CCc2nc(C3CCCN3C(=O)C3CCCC3)nc(O)c2C1 | 10,895 |
COc1ccc(OCC(=O)N2CCc3nnn(C4CC(C)C4)c3C2)cc1 | 10,896 |
CS(=O)(=O)CCOc1cccc(NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)c1 | 10,897 |
Cc1cccc(C)c1NC(=O)N1CCN(c2ccc(N(C)C)cc2)CC1 | 10,898 |
Cc1n[nH]c(CC(=O)Nc2cc3c(cc2F)CCNC3=O)n1 | 10,899 |
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