smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCN(c1cccc(C)c1)c1cc(Nc2ccccc2OC)nc(C)n1 | 6,800 |
COc1ccc(NC(=O)c2cnc3c(c(C)nn3-c3ccccc3)c2Cl)cc1 | 6,801 |
Cc1nc(CC(=O)N2CCC3(CC2)NC(=O)N(C)C3=O)c(C)s1 | 6,802 |
CC(C)(C)NC(=O)C1CCC(C(=O)Nc2cccc(F)c2)CC1 | 6,803 |
CC(N)CCNC(=O)c1csc(I)c1 | 6,804 |
CC(=O)Cn1cc(I)c(C)n1 | 6,805 |
COC(C)C(N)Cc1ccc(Br)cc1 | 6,806 |
COCC1(CNS(=O)(=O)c2cc(Cl)ccc2OC)CCCN1 | 6,807 |
CC(C)c1coc([C@@H]2CCCN2C(=O)CNc2ccccc2Cl)n1 | 6,808 |
Nc1nnc(C2CCCN(C(=O)CCCOc3ccc(F)cc3F)C2)o1 | 6,809 |
NCC1CCCCCN1CCCOCC(F)(F)F | 6,810 |
Cc1ccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3C2c2cccc(Cl)c2)cc1C | 6,811 |
N#Cc1ccc2c(Cl)ccc(Br)c2n1 | 6,812 |
CCNCc1ccc(-c2ccc(Cl)c(Cl)c2)s1 | 6,813 |
CCN(CC)CCCNCc1cnc(NC)nc1 | 6,814 |
CC#CCNc1ccc(Br)cc1Br | 6,815 |
COC(=O)C(=O)N[C@H]1C[C@@H](Cc2cc(C(C)(C)C)on2)C1(C)C | 6,816 |
Cc1cc(C(F)(F)F)cc(CBr)c1C(F)(F)F | 6,817 |
O=C(O)/C=C/C(=O)Nc1cccc(SC2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1 | 6,818 |
Nc1cccc(SCC2CCCO2)n1 | 6,819 |
CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(=O)[nH]c3)cc2)CC1 | 6,820 |
CCCC1NC(=O)N(CC(=O)Nc2ccccc2SC)C1=O | 6,821 |
CCC1(CC)CCN(c2cncc(NC)c2)C1 | 6,822 |
Cc1cccc(C2(C(=O)Nc3cnn(C4CCCCO4)c3)CCC2)c1 | 6,823 |
CCc1c(-c2cc(F)c(Cl)cc2F)noc1N | 6,824 |
CCOC(=O)c1c(C(F)(F)F)ncc(OC(F)(F)F)c1OC | 6,825 |
O=C(Nc1ccc(F)c(F)c1F)c1ccc(N2CCCCC2)cn1 | 6,826 |
O=C(CCn1cnc2ccccc21)N1CCC2(CCNCC2)CC1 | 6,827 |
O=C(Nc1cccc(C(=O)N2CCC(C(F)(F)F)C2)c1)c1cccnc1 | 6,828 |
Cc1cnc(-c2ccccc2)n1CC1CN(C(=O)NCc2ccc(F)cc2)C1 | 6,829 |
COc1cccc(CCBr)c1 | 6,830 |
O=C(Cc1ccccc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)nn1 | 6,831 |
C[C@@H]1C[C@H]1NC(=O)N1CCCO1 | 6,832 |
Cc1ncc(CNC(C)C2CC2)s1 | 6,833 |
CC(C)N(CC#N)C(=O)c1ccc(F)c(Cl)c1 | 6,834 |
CCS(=O)(=O)C(C)C(=O)Nc1cc(C)on1 | 6,835 |
COc1ccc(OC)c(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1 | 6,836 |
C=C[C@@H]1OCCC[C@H]1NC(=O)N1CCCC(C2CCNC2)C1 | 6,837 |
Cc1cccc(N2C(=O)C(Nc3cccc(NC(=O)c4cccs4)c3)=C(Sc3ccc(Cl)cc3)C2=O)c1 | 6,838 |
CC(O)C#Cc1cccs1 | 6,839 |
Cc1n[nH]c(C)c1CCNC(=O)c1ccccc1NCc1ccccn1 | 6,840 |
Cc1cc(CN(C)C(=O)NCC(c2cccs2)N(C)C)no1 | 6,841 |
COc1cc(-c2onc(NCCSC(C)(C)C)c2C(=O)O)ccc1F | 6,842 |
CC(N)C(=O)c1cc([N+](=O)[O-])ccc1O | 6,843 |
CC(O)C1(c2ccc(O)c(CN(C)C)c2)CC1 | 6,844 |
N#CCCCCNC1CCOC1c1ccc(Cl)cc1 | 6,845 |
CC(C)NC(=O)CN1CCN(c2ccc(NS(C)(=O)=O)cc2C(=O)O)CC1 | 6,846 |
Cn1cnnc1CCC(=O)NCC1(c2ccccc2)CCOCC1 | 6,847 |
CNCC1(C)CCN(C(C)C)C1 | 6,848 |
CCC1CN(CCC=O)CCN1C | 6,849 |
O=C(NCCOCC(F)(F)F)c1c(Cl)ccnc1F | 6,850 |
N#C/C(=C\c1cccc(Cl)c1)c1cccc(Cl)c1 | 6,851 |
CCCN(CC)CC(C(=O)O)c1ccccc1 | 6,852 |
O=C(Nc1ccccc1)c1ccc(NCCN2CCOCC2)nn1 | 6,853 |
CCC(C)(C)CC(=O)NC1CNC(=O)C1 | 6,854 |
N#Cc1cc(S)c(C(=O)CCl)cc1F | 6,855 |
O=C(CCl)c1cc(C(F)(F)F)cc(C(F)F)c1OC(F)(F)F | 6,856 |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C | 6,857 |
C1CCC(C2(C3CC3)CCCN2)CC1 | 6,858 |
CC(Cn1cncn1)NC(=O)NCc1nnc2n1CCCCC2 | 6,859 |
CCCOc1cccc(C2C(c3ccc(F)cc3)=C(O)C(=O)N2c2cccc(C(=O)OC)c2)c1 | 6,860 |
CC(NC(CN(C)C)c1ccc(F)cc1)c1cccnc1 | 6,861 |
FC(F)c1cccc(Cl)c1-c1ccc(Cl)c(Cl)c1 | 6,862 |
CCc1c(CCl)cc([N+](=O)[O-])cc1OC | 6,863 |
COc1cccc(CSc2nc3cc(C(=O)NC4CCCC4)ccc3c(=O)n2CCc2ccccc2)c1 | 6,864 |
CCc1ccc(NC(=O)C2CC2)cc1 | 6,865 |
CCC(=O)C(=O)Nc1ccncc1 | 6,866 |
CC(=CC1CCCCC1C)C(C)O | 6,867 |
CC(C)c1c(N)ncnc1N1CCOCC1 | 6,868 |
Cc1noc(C)c1CN1CCOCC12CCC2 | 6,869 |
NC(CNC1CCCCCC1O)=NO | 6,870 |
COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCCCN(C)C)cc2c1 | 6,871 |
CN(C)CCCNC(=O)c1cnc(Nc2ccc(F)c(F)c2)cn1 | 6,872 |
CC1(C)CC(O)CN1C(=O)c1ccc(Cl)cc1Br | 6,873 |
CC(NC(=O)N[C@H]1CC[C@H](C)CC1)c1nc(C(C)(C)C)no1 | 6,874 |
CCCCN(CC(=O)N1CCN(c2ccc(-c3ccc(-c4ccccc4)cc3)nn2)CC1)C(=O)C1CCC1 | 6,875 |
COc1ccc(C2C(c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)cc(C)c2)cc1O | 6,876 |
O=C(O)CCCCCNC(=O)NCCc1cccc(Br)c1 | 6,877 |
Cc1nnc(NCC(C)(O)CO)c(C#N)c1C | 6,878 |
CCN(CC)c1ccc(-c2nnc(SCC(=O)N(C)C(C)c3nc4ccccc4s3)o2)cc1 | 6,879 |
CCCNC(c1cc(C)cc(C)c1)c1ccco1 | 6,880 |
Cc1cc(CNC(=O)c2cnnc(-c3ccccc3)c2)on1 | 6,881 |
CCn1ncc(C(=O)N2CCC(c3nc(C)c(C(C)=O)s3)CC2)c1C | 6,882 |
OCC(NC1CC1)c1ccc(Cl)cc1Cl | 6,883 |
COC1CCC(NC(=O)N2CC(C)OC(C)C2)CC1 | 6,884 |
CC(C(=O)O)N(C(=O)CCC(=O)N1CCc2sccc2C1)C1CC1 | 6,885 |
CCN1CCN(C(=O)C(C)CCCN)CC1C | 6,886 |
Cc1cc(F)ccc1S(=O)(=O)NCc1cn2ccsc2n1 | 6,887 |
CC(O)C(NC(=O)C(CN(C)Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | 6,888 |
CC(=O)OC[C@H]1OC=C[C@@H](OC(C)=O)[C@H]1OC(C)=O | 6,889 |
Cn1c(C(=O)N2CCCN(CC(F)(F)F)CC2)c[nH]c1=O | 6,890 |
CNC(C)CNC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(OC)cc2)c1 | 6,891 |
CCN(CCc1ccncc1)C(=O)CS(C)(=O)=O | 6,892 |
Cc1cc(NN)nc(COC2CCCC2)n1 | 6,893 |
Cc1cc(F)cc(C(=O)C(N)C(C)C)c1 | 6,894 |
NS(=O)(=O)c1ccc(CNC(=O)CCOc2ccc(F)cc2)cc1 | 6,895 |
Cc1cccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)c1 | 6,896 |
COC1(C)CC(NC(=O)NC2CCOC(c3ccncc3)C2)C1(C)C | 6,897 |
COc1ccc(C)cc1C(=O)C1=C(O)C(=O)N(c2ccccc2O)C1c1ccncc1 | 6,898 |
O=C(NCCc1c2c(cc3c1OCC3)OCC2)Nc1ccc(F)cc1 | 6,899 |
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