smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
NN=C(N)NCc1ccc(=O)[nH]c1 | 8,800 |
CCC1CCC(Oc2c(C)cccc2C=O)CC1 | 8,801 |
Cc1cccc(C)c1-c1ncc(Br)c(=O)[nH]1 | 8,802 |
O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 | 8,803 |
COc1cc(C2c3c(n[nH]c3-c3ccccc3O)C(=O)N2CCc2ccccc2)cc(OC)c1OC | 8,804 |
CC1CCC2C(=O)N(c3cccc(C(=O)Oc4ccc(-c5ccccc5)cc4)c3)C(=O)C2C1 | 8,805 |
O=C1CC(C(=O)N2CCCc3cc[nH]c(=O)c32)(c2ccccc2)CN1 | 8,806 |
CCNc1cc(CN(C)CCC(C)O)ccn1 | 8,807 |
COc1ccccc1C(C)NS(=O)(=O)c1cccc(OC(F)(F)F)c1 | 8,808 |
CC(=O)N(c1ccccc1)c1nc(COC(=O)C23CCC(=O)N2c2ccccc2S3)cs1 | 8,809 |
OC(COc1cccc2[nH]ccc12)Cn1ccnc1-c1cccs1 | 8,810 |
CCCCN(C)C(=O)c1cc(C)nc(Nc2cc(Cl)ccc2OC)n1 | 8,811 |
CC(C)CCNC(=O)CNS(=O)(=O)c1ccc(C(C)C)cc1 | 8,812 |
CC1=NN(C(=O)c2c(C)nc3ccccn23)C(O)(C(F)(F)F)C1 | 8,813 |
CC(=O)NCC1CCN(C(=O)CSc2ccc(C(C)(C)C)cc2)C1 | 8,814 |
CC(N)CSCc1cc(Cl)cc2c1OCOC2 | 8,815 |
Cc1c[nH]c(C2CCCN2Cc2ccccc2)n1 | 8,816 |
CC(C)Cc1cc(-c2nn3c(C4CCCCC4)nnc3s2)[nH]n1 | 8,817 |
CC1CCN(C(=O)CC2CCS(=O)(=O)C2)CC1(C)C | 8,818 |
Cc1noc(C)c1COc1ccc(CC(=O)NC(C)CC(=O)O)cc1 | 8,819 |
O=C(Nc1cccc2cccnc12)c1cc(N2CCc3ccccc3C2)ncn1 | 8,820 |
O=C(CC1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=S)N1CCCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(Cl)cc1 | 8,821 |
COc1cc(C(=O)NCc2cn3ccccc3n2)cc(Br)c1OCc1ccccc1 | 8,822 |
O=C(Nc1ccc([N+](=O)[O-])cc1Br)C1CCNC1 | 8,823 |
COc1ccc(O)c(C(C)NC(C)CCSC)c1 | 8,824 |
Cc1conc1CNC(=O)C1(c2ccccc2)CCOCC1 | 8,825 |
CC(C)c1ccc(-n2c(CCC(=O)NCC3CCCCC3)cc3c2-c2ccccc2OC3)cc1 | 8,826 |
CCOc1ccc(S(=O)(=O)N2CC(C)NC(C)C2)cc1OCC | 8,827 |
CCN(CC)CC(=O)N1CCC(c2nnc(Cn3ccnc3C)n2C)CC1 | 8,828 |
Brc1cc(Br)c(-c2ccccc2)s1 | 8,829 |
CC[C@H](C)[C@H](NS(=O)(=O)c1cc(OC)ccc1Br)C(=O)O | 8,830 |
O=C(O)C1Cc2c(F)cc(F)cc2N1 | 8,831 |
CCC1CCC(N(C)CCN(C)C)CC1 | 8,832 |
O=C(Nc1ccccn1)Nc1ccc(=O)[nH]n1 | 8,833 |
CC1CC(C(=O)O)CN(C(=O)c2csc(-c3ccc(OC(C)C)cc3)n2)C1 | 8,834 |
CC1CN(S(=O)(=O)CCCF)c2ccccc2N(C)C1=O | 8,835 |
Nc1nnc(C2CCCN(CC#Cc3ccc(Cl)cc3)C2)o1 | 8,836 |
CCc1ccc(NS(=O)(=O)c2ccc(=O)[nH]c2)cc1 | 8,837 |
CN(Cc1cc(-c2ccccn2)no1)C(=O)C(C)(C)NC(=O)c1cccs1 | 8,838 |
Cc1cccc2nc(CNC(=O)C3CCN(C4CCSC4)CC3)n(C)c12 | 8,839 |
O=C1N(Cc2ccccn2)C[C@H]2CN(Cc3ccccc3)CCN12 | 8,840 |
CC1(C)NC(=O)N(CCCOc2cc(Br)cc([N+](=O)[O-])c2N)C1=O | 8,841 |
NCCCCNS(=O)(=O)Cc1cccc(C(F)(F)F)c1 | 8,842 |
CC(C)C(=O)N1CCC(CC(=O)N(C)CC(C)c2ccccc2)CC1 | 8,843 |
C[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1cc2n(n1)CCCC2 | 8,844 |
CC1CCCN(c2cc(N(C)c3ccccc3)ncn2)C1 | 8,845 |
CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)c1cccc2c1NC(=O)CO2 | 8,846 |
Nc1cc(CN2CCOCC2)cc2c1NCC2 | 8,847 |
O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1cc(C(F)(F)F)ccc1Cl | 8,848 |
Cc1ccc(C(=O)CN2C(=O)COCC2=O)s1 | 8,849 |
CC(C)(C)c1ccc(NC(=O)CCNc2ccccc2C#N)cc1 | 8,850 |
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2cccc3nccnc23)CC1 | 8,851 |
CCN1CC(=O)N[C@H]2CN(C(=O)c3ccc[nH]3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O | 8,852 |
CCn1c(=O)[nH]c2cc(C(=O)NCC(C(=O)O)C3CCOCC3)ccc2c1=O | 8,853 |
COc1cc(C=Cc2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC | 8,854 |
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(Cc3ccccc3)s2)cc1 | 8,855 |
CCOC(=O)N1CCN(C(=O)C2(C(=O)NC(C)c3ccccc3)CC2)CC1 | 8,856 |
CCC1(C(=O)O)CCCN1Cc1ccncc1 | 8,857 |
CCOC(=O)[C@@H]1CCCN(C(=O)CC2NC(=O)c3ccccc32)C1 | 8,858 |
O=C(C1Cc2ccccc21)N1CCCCCC1 | 8,859 |
Cc1c(CNC(=O)C2(N)CCC2)cccc1[N+](=O)[O-] | 8,860 |
N#CNC(=O)Nc1ccc([N+](=O)[O-])cc1 | 8,861 |
N#Cc1cc(Oc2ccc(Br)cc2)c(-n2nnc3ccccc32)cc1C#N | 8,862 |
Cc1cccc2[nH]c(-c3ccccc3N)nc12 | 8,863 |
CC(C)CNC(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 | 8,864 |
COC(=O)C(NC(=O)C1OCCN(C)C1=O)c1ccc(Br)cc1 | 8,865 |
CC1CN(Cc2cc(CN)ccc2F)CCN1C | 8,866 |
Cc1ccc(F)cc1-c1ccncc1N | 8,867 |
CC(C)OCC(=O)CSc1cccc(F)c1 | 8,868 |
O=C(Cn1ccc2cc(F)ccc21)N1CC(Cc2ccco2)C1 | 8,869 |
COC1CCN(CC2CCCCCN2C(=O)c2cccc(F)c2)CC1 | 8,870 |
CCC1CCC(c2ccc([N+](=O)[O-])cc2)CC1 | 8,871 |
CCC(O)(CC)CNC(=O)c1cc(F)ccc1F | 8,872 |
CC1CN(c2ccc(SC(F)F)cc2)CCN1 | 8,873 |
NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(S(=O)(=O)Nc5ccc(S(N)(=O)=O)cc5)cc4)cc3)cc2)cc1 | 8,874 |
O=S(=O)(Cl)c1cc(OC(F)F)cc(C(F)(F)F)c1C(F)F | 8,875 |
Cc1nsc(Sc2ccc(C=O)c(C)c2)n1 | 8,876 |
CCc1nc(C)c(-c2nc(CCCS(C)=O)no2)s1 | 8,877 |
O=C(NC1CCCN(C(=O)CN2C(=O)c3ccccc3C2=O)C1)c1cccc([N+](=O)[O-])c1 | 8,878 |
O=C(C1CC12CCOC2)N1CCC(c2ccc(Cl)cn2)CC1 | 8,879 |
CNCC(OCCC(C)C)c1cccc(F)c1 | 8,880 |
CC(C)N1CC(NC(=O)CCN2CCN(C(=O)C3CCCO3)CC2)CC1=O | 8,881 |
OC(Cc1ccc(C(F)(F)F)cc1)C(F)(F)Cl | 8,882 |
COCCCNC(=O)c1ccc(C)c(-n2cnc3cccnc32)c1 | 8,883 |
Cc1nc(CNC(=O)CCN2Cc3ccccc3OC(c3ccccc3F)C2)cs1 | 8,884 |
CCc1ccccc1CNC1CCC(=O)N(C)C1 | 8,885 |
CCOC(=O)c1ccc(-n2cnnc2)c(Br)c1 | 8,886 |
Cc1ccc(C(C)C)cc1OC(C)C(=O)N1CCC(N)C(C)C1 | 8,887 |
O=C(Cn1nc(N2CCN(c3ccccc3)CC2)ccc1=O)Nc1ccc(F)c(Cl)c1 | 8,888 |
Cn1ccc(C(=O)N2CCCC2c2ncccn2)n1 | 8,889 |
COC(=O)c1cccc(NC(=O)N2CCC(NC(=O)Cc3ccc(OC)c(OC)c3)CC2)c1 | 8,890 |
Cn1ccc([C@@H]2C[C@H]2NC(=O)CC2OCCc3ccsc32)n1 | 8,891 |
CC(C)C(NS(=O)(=O)Cc1ccc(F)cc1)C(=O)O | 8,892 |
CC(C)(Oc1ccc(Cl)cc1)C(=O)OC1CCC2C3CC[C@@]4(C)CC(=O)CC[C@]4(C)C3CC[C@]12C | 8,893 |
O=[N+]([O-])c1cc(-c2ccn[nH]2)ccc1N1CCOCC1 | 8,894 |
COc1cccc(N2C(=O)/C(=C/Nc3ncccn3)c3ccccc3C2=O)c1 | 8,895 |
COc1ccccc1-c1cc(C(=O)N2CC[C@@H](C)C[C@H]2C)[nH]n1 | 8,896 |
ClC1CCCCC1CC1=CCCC1 | 8,897 |
O=C(NC(CO)Cc1c[nH]c2ccccc12)c1[nH]nc2c1CCCC2 | 8,898 |
COc1ccc(-c2csc3ncnc(Nc4cnn(CCO)c4)c23)cc1 | 8,899 |
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