smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
O[C@@H]1CN(c2cccc(Br)n2)C[C@@H]1O | 9,800 |
COc1cccc(-c2cc3c(SCc4ccc(Cl)cc4)nccn3n2)c1 | 9,801 |
COC(=O)c1ccc(NC(=O)c2ccc(NCCC(C)C)cn2)cc1 | 9,802 |
Cc1ccc2c(=O)cc(C(=O)N(Cc3ccc(Cl)cc3)C3CCS(=O)(=O)C3)oc2c1C | 9,803 |
O=C(O)C1CCN(C(=O)OC2CCCC2)CC1 | 9,804 |
COc1ccc(S(=O)(=O)Nc2nc(CC(=O)N3CCSCC3)cs2)cc1 | 9,805 |
O=C(C1CCS(=O)(=O)C1)N1CCCC(c2ccncc2)CC1 | 9,806 |
CC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1 | 9,807 |
Cc1cc(C2=CC(O)CC(C)C2)sn1 | 9,808 |
CC(C)c1ccc(C2C(c3ccc(Cl)cc3Cl)=C(O)C(=O)N2c2ccc3c(c2)OCCO3)cc1 | 9,809 |
COc1cccc(C(=O)Nc2nnc(CCOc3ccccc3)s2)c1 | 9,810 |
Cc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1 | 9,811 |
CCCOC(=O)c1cc(Cl)ccc1N | 9,812 |
O=C(c1cccnc1)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)CC1 | 9,813 |
CCc1cc2c(=O)n(Cc3cccc(F)c3)c(C(C)C)nc2s1 | 9,814 |
COc1cc([N+](=O)[O-])c(C(F)F)cc1S(=O)(=O)Cl | 9,815 |
CCc1nn(C)c(CN2CCOC2=O)c1Br | 9,816 |
CN(Cc1ncccn1)C(=O)c1cc(C2CC2)nc2ccccc12 | 9,817 |
COc1ccc2oc(=O)c(C(=O)NCCc3c(C)[nH]c4c(C)cccc34)cc2c1 | 9,818 |
N#Cc1c(-c2ccccc2)cc(-c2ccc(O)cc2)nc1N | 9,819 |
CC1CNCCC1NS(=O)(=O)CCS(C)(=O)=O | 9,820 |
Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2ccccc2)nc2ccc(Cl)cc12 | 9,821 |
Cc1cc(CNc2cc(C)c(Br)cn2)n(C)n1 | 9,822 |
CNc1cccc(S(N)(=O)=O)c1N | 9,823 |
CCC(=O)[C@@H]1CCCC[C@@H]1N | 9,824 |
C[C@@H]1C[C@H](C(=O)NCC2(c3ccccc3F)CCC2)CCN1C | 9,825 |
CCOC(=O)CN(C)C(=O)CN1CCCC1c1cccc(OC)c1 | 9,826 |
O=C(NCc1cc(-c2ccco2)on1)c1cc(=O)[nH]c2ccccc12 | 9,827 |
COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(OC)cc1OC | 9,828 |
Cc1ccccc1C(=O)NC1CCN(C(=O)COc2ccc(Cl)cc2)CC1 | 9,829 |
COc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(c2ccc(F)cc2)N3)cc1F | 9,830 |
CC1CN(C(=O)c2csc(Cl)c2)CC1Cl | 9,831 |
CCN(CC(=O)O)C(C)C(=O)NC1CCCC1 | 9,832 |
Cc1nc2n(n1)CCCC2Nc1cccc(F)c1C#N | 9,833 |
COc1ccc(NC(=O)CCCNc2nc(C)cc(C)n2)cc1[N+](=O)[O-] | 9,834 |
CCC(CC)N(C)C(=O)c1cnc(C)cc1N | 9,835 |
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Nc1ccc(Cl)c(Cl)c1 | 9,836 |
COc1ccccc1C(=O)N1C(C(=O)Nc2ccc3nc(C)nn3c2)CC2CCCCC21 | 9,837 |
COC(=O)c1ccc(NC(=O)c2cc(C)n(-c3ccc(F)cc3)n2)cc1 | 9,838 |
CN(CCN1CCCCC1)CC(C)(C)CN | 9,839 |
COCc1cccc(CNC(=O)CCCCC(=O)O)c1 | 9,840 |
CC(=O)N(CCNC(=O)c1ccccc1)c1ccc(C)cc1 | 9,841 |
CCc1onc(C)c1NC(=O)N1CCN(C(C)C(=O)NC2CC2)CC1 | 9,842 |
CN(C)S(=O)(=O)C[C@@H]1CN(Cc2ccc3ncccc3c2)C[C@@H]1O | 9,843 |
Cc1ccc(Cl)cc1NC(=O)CSCC(O)CO | 9,844 |
Cc1ccc(S(=O)(=O)NCCCCn2ccnc2)cc1C | 9,845 |
COc1ncnc(-n2cncn2)c1N | 9,846 |
Cc1ccc(C2CS(=O)(=O)CC(C)(C)N2)c(C)c1 | 9,847 |
O=C(Nc1ccccc1)O/N=C/c1ccccc1 | 9,848 |
O=C(c1cccc(-c2ncn[nH]2)c1)N1C2CCC1COC2 | 9,849 |
N#Cc1ccc(NC(=O)c2cc(Nc3cccc4cccnc34)ccn2)cc1 | 9,850 |
CC1CN(C(=O)NC2CCc3ccccc3C2)CCN1CC(C)(C)O | 9,851 |
COc1ccc(CN(Cc2ccccn2)C(=O)c2cccc(-n3nc(C)cc3C)c2)cc1OC | 9,852 |
COc1cc(C(=O)NC(C)CCCC(C)C)c([N+](=O)[O-])cc1OC | 9,853 |
Cc1cc(Cl)ccc1OCCCC(=O)NOCc1ccccc1 | 9,854 |
CCc1nc(CNCC2CN(C3CC3)CCO2)cs1 | 9,855 |
COc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4ccc(Cl)cc4)sc3n2)cc1 | 9,856 |
NCCCCCC(=O)N1CCC(N)CC1 | 9,857 |
Cc1ccc(-n2nc(C(=O)Nc3cccc(C4CNC(=O)C4)c3)cc2C)cc1 | 9,858 |
COc1cccc(C=CC(=O)Nc2cccc(Cl)c2N(C)C)c1 | 9,859 |
O=Cc1c(Cl)cc(OC(F)(F)F)cc1/C=C/C(=O)O | 9,860 |
O=C(Nc1cccc(Cl)c1)c1nn(Cc2ccc(F)cc2)c2c1COCC2 | 9,861 |
COc1ccc(Cl)cc1NC(=O)Nc1cc(-c2nc3ccccc3o2)ccc1OC | 9,862 |
CC(C)Oc1ccccc1NC(=O)CCNCc1cccnc1 | 9,863 |
CC1(C)CCc2c(cc(OCC(=O)NCCCCCC(=O)O)c3c4c(c(=O)oc23)CCC4)O1 | 9,864 |
NC1(c2cncc3ccccc23)CCCCCC1 | 9,865 |
CC(C)CN(Cc1cnn(C)c1)C(=O)c1ccc(CCN2CCCC2)nc1 | 9,866 |
OCCCc1cc(CCc2ccccc2)no1 | 9,867 |
Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)N1CCC[C@@]2(CCC[C@H]2O)C1 | 9,868 |
O=Cc1cc(F)cc(B(O)O)c1C(F)(F)F | 9,869 |
Cc1nn(CCc2ccc([N+](=O)[O-])cc2)c(=O)c(C#N)c1C | 9,870 |
CCOC(=O)c1cnc(-c2ccccc2)nc1Nc1nnc(-c2cccs2)s1 | 9,871 |
CN(Cc1cc2ccccc2o1)C(=O)C1CC1c1ccco1 | 9,872 |
Cn1c(C(C#N)=Cc2ccc(N3CCOCC3)cc2)nc2ccccc21 | 9,873 |
COC(=O)C1CCN(C(=O)c2scnc2-c2ccccc2)CC1 | 9,874 |
CC(C)OCCCNCc1cc(C#N)cs1 | 9,875 |
CN(CCc1cccs1)C(=O)c1cccc(O)c1 | 9,876 |
CN(C1CCN(Cc2cnc(N)s2)CC1)S(C)(=O)=O | 9,877 |
Cc1nc(NC(=O)N2CC(Oc3ccccc3)C2)sc1C | 9,878 |
NC(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 | 9,879 |
C=C(CC)C(=O)Nc1cccn(CC)c1=O | 9,880 |
CCCC(C)(N)C(=O)NCCCNC(=O)c1cccs1 | 9,881 |
CC(C)Cn1cnnc1-c1cn[nH]c1N | 9,882 |
CCN(CC)S(=O)(=O)N1CCN(CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)CC1 | 9,883 |
COCCC1(c2noc(C3CC3)n2)CCN(C(=O)c2ccc(F)cc2F)CC1 | 9,884 |
O=C(CCOc1ccc(Cl)cc1[N+](=O)[O-])N1C2CCNCC1CC2 | 9,885 |
Cc1cc(C)c(NCCC(=O)Nc2ccc3c(c2)OCO3)c(C)c1 | 9,886 |
Cc1ccc(S(N)(=O)=O)c(N2CCN(CC(=O)NC3CC3)CC2)c1F | 9,887 |
Cn1nc2c(c1CNc1ccc(CNS(C)(=O)=O)cc1)CCCC2 | 9,888 |
CCC(C(=O)N1CCCC(C(C)(C)C)CC1)n1ccnc1 | 9,889 |
Cc1ccccc1N(C)CC(C)(C)CBr | 9,890 |
Cc1ccccc1-n1nc(C(C)C)c(I)c1N | 9,891 |
CCC(NS(=O)(=O)Cc1csc(C#N)c1)c1ccncc1 | 9,892 |
CC(C)C(=O)Nc1cccc(C(=O)NCc2csc(-c3cccs3)n2)c1 | 9,893 |
Cn1c(=O)oc2cc(NCC3CCCCC3(F)F)c(F)cc21 | 9,894 |
CNC(=O)NCC(O)COc1ccc(C(F)(F)F)cc1 | 9,895 |
CC1(c2cccc(Cl)c2)CCN(C(=O)C(C)(C)S(C)(=O)=O)CC1 | 9,896 |
Cn1ccnc1C(NC(=O)c1cn(CCN2CCNCC2)nn1)C1CC1 | 9,897 |
CCOc1ccc(OCC(=O)NCCNC(=O)c2ccc(C)cc2)cc1 | 9,898 |
CCCCNC(=O)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21 | 9,899 |
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