smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCNC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ncccn4)CC3)ccc21 | 3,800 |
Cc1ccccc1-n1cc(C(=O)N2CCC(C(=O)O)(C(C)C)C2)cn1 | 3,801 |
COCc1cccc(CNC(=O)CNc2cc(F)c(F)c(F)c2)c1 | 3,802 |
Cc1ccnc(NC(C)(C)C(F)F)n1 | 3,803 |
c1ccc(CCN(Cc2ccccc2)C2CCN(C3CCCC3)CC2)cc1 | 3,804 |
COCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(C#N)cc3)c2c1=O | 3,805 |
Cc1ccc(F)c(-c2cncc(Cl)n2)c1 | 3,806 |
O=C(c1ccccc1F)N1CCN(CCN2CCOCC2)CC1 | 3,807 |
CC(c1cccs1)N1CCN(C(=O)Cc2ccc(F)cc2)CC1 | 3,808 |
CCC1(NC(=O)[C@@H]2CCCCN2)CC1 | 3,809 |
Cc1ccn(-c2coc(B3OC(C)(C)C(C)(C)O3)c2)n1 | 3,810 |
COc1ccc(C2C(c3cc(OC)ccc3OC)=C(O)C(=O)N2c2ccc(C(C)C)c(C)c2)cc1 | 3,811 |
Nc1ccc(NCCS(N)(=O)=O)nc1 | 3,812 |
CCC(N)Cn1nc2n(c1=O)CCCC2 | 3,813 |
CCC(CC)n1cc(-c2cccc(N)c2)cn1 | 3,814 |
CCc1ccccc1Nc1cnnc(Nc2cc(C)on2)n1 | 3,815 |
Cn1ccc2cccc(S(=O)(=O)NC3CC(N)C34CCC4)c21 | 3,816 |
CC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\NCC1CCCO1 | 3,817 |
CNCC(C)(C)N1C(=O)C2CC2C1=O | 3,818 |
CCc1sc(N(C(=O)C2CCCCC2)c2ccc(C)cc2C)nc1-c1ccc(Cl)cc1 | 3,819 |
CC1CC(NC(=O)Nc2scnc2C2CC2)CCN1 | 3,820 |
CC(C)c1ccc2c(c1)CN(C(=O)Cn1ccc(C(=O)O)n1)CC2 | 3,821 |
CCCOc1cccc(C2C(c3cccc(OC)c3)=C(O)C(=O)N2c2ccc(OC)cc2)c1 | 3,822 |
CC(C)C[C@H](N)C(=O)Nc1cccc(Oc2cccnn2)c1 | 3,823 |
O=C(COC(=O)CN(Cc1ccccc1)Cc1ccccc1)Nc1ccccc1 | 3,824 |
CNCC(C)(CN(C)C(C)C)c1ccccc1 | 3,825 |
CCN(CC)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(C)c3)C2c2ccc(O)cc2)cc1 | 3,826 |
O=c1oc2c3c(ccc2c2c1CCC2)OCN(CCc1cccc(F)c1)C3 | 3,827 |
Fc1cccc(Nc2cnnc(N3CCc4ccccc43)n2)c1 | 3,828 |
O=C(CNS(=O)(=O)c1cnn(-c2ccccc2)c1)c1cccs1 | 3,829 |
O=C(O)C1CCN(C(=O)CC2C=CCC2)CC1 | 3,830 |
NCC(F)(F)CNC(=O)CCn1cnc2ccccc21 | 3,831 |
O=S(=O)(NCc1ccsc1)c1cncc(Br)c1 | 3,832 |
CCCS(=O)(=O)c1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1 | 3,833 |
CCCCC(Oc1ccc(OC)cc1)C(=O)O | 3,834 |
COc1cccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)nc3cc(C(C)(C)C)nn23)c1 | 3,835 |
COCC(C)(C)n1nnnc1-c1ccccc1N | 3,836 |
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)C3COC3)CC2)cc1C | 3,837 |
Cc1cccc(Cn2nc(C)c(I)c2C)c1 | 3,838 |
O=C(c1cc2c([nH]c1=O)CCC2)N1CC=C(c2ccccc2)CC1 | 3,839 |
CN(c1nccc(C#N)c1N)C1CCOC1 | 3,840 |
CSc1cc(C)c(Br)cc1C(F)(F)F | 3,841 |
Cc1ncc(C2(F)CC(N)C2)n1C | 3,842 |
O=C(O)Cc1ccc(NC(=O)N2CCc3ccccc32)cc1 | 3,843 |
CC(NC(=O)c1cc(CO)on1)C(C)c1ccccc1 | 3,844 |
c1ccc(N2CCC3(CCNCC3)CC2)nc1 | 3,845 |
O=C(Nc1ncccc1O)C1=CC=CN2CCS(=O)(=O)N=C12 | 3,846 |
COc1cccc(CSc2nc3c4cc(OC)ccc4n(C)c3c(=O)n2C)c1 | 3,847 |
Nc1cccc(Cl)c1C(=O)NCc1cc[nH]n1 | 3,848 |
CCC[C@@H]1CN(Cc2ccc(OC)c(O)c2)C[C@H]1N(C)C | 3,849 |
CCc1c(C)nc2ncnn2c1NC1COc2c(cccc2OC)C1 | 3,850 |
O=C(O)/C=C\C(=O)Nc1ccc(CO)cc1 | 3,851 |
Cc1nnc(CNc2nccc3nsnc23)n1C1CC1 | 3,852 |
CC(C(=O)N1CCC[C@H]1c1ccon1)n1cc(Br)cn1 | 3,853 |
COc1ccc(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1S(=O)(=O)N1CCCCC1 | 3,854 |
Cc1ccc(S(=O)(=O)N(CCCO)c2ccccc2)s1 | 3,855 |
Cc1ccc(/C(=C/C(=O)NCc2nc(CN3CCOCC3)cs2)C(C)C)cc1 | 3,856 |
Cc1ccc(C2(O)CCCN(C)C2)c(C)c1 | 3,857 |
CCc1n[nH]c(NC(=O)COCC(F)(F)F)c1Br | 3,858 |
COc1cc(C)ccc1NC(=O)c1ccc(CN2CCCCC2)o1 | 3,859 |
CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3Cl)n2C)sc2c1CCCCC2 | 3,860 |
COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)Nc1cc(Cl)ccc1C | 3,861 |
O=C(O)C1CC1C(=O)NCCCCn1ccccc1=O | 3,862 |
CC(=Cc1cnn(C(C)C)c1)c1cnccn1 | 3,863 |
O=C(NCc1ccc(CO)c(F)c1)Nc1cccc2cnccc12 | 3,864 |
Cc1ccc(NC(=O)C2CC2)cc1NC(=O)NCC(=O)OC(C)C | 3,865 |
C#CC(C)c1cccc(OC)c1O | 3,866 |
Cc1ccc2c(c1)C(NC(=O)c1ccc(OCC(C)C)cc1)CCO2 | 3,867 |
C=C(CC)CSc1ccc(C)c(C(=O)O)c1 | 3,868 |
Cc1ccn(Cc2ccc(C(=O)O)cc2C)n1 | 3,869 |
O=C(C=C(C1CC1)C1CC1)N1CCCC(N2CCNC2=O)C1 | 3,870 |
CCCCOc1cccc(C2=C(O)C(=O)N(c3cc(Cl)ccc3C)C2c2ccc(OC)cc2)c1 | 3,871 |
CC(=O)CO | 3,872 |
CCn1ncnc1CN1CCSCC1c1ccc(C)cc1 | 3,873 |
Nc1cc(C(=O)NCCc2cccc(Cl)c2)[nH]n1 | 3,874 |
Cc1ccc(C)c(C(=O)C(C)OC(=O)c2ccc(CNC(N)=O)cc2)c1 | 3,875 |
Brc1ccc(CCOCCNC2CC2)cc1 | 3,876 |
CN1CCC2(CCN(C(=O)c3cccc(F)c3)C2)C1 | 3,877 |
CCOc1cc(CC(=O)OC)cc(C#N)c1I | 3,878 |
CCc1nc(CN2CCCCC2CCc2cccc(O)c2)n[nH]1 | 3,879 |
Cc1nscc1C(=O)N1CCSCC1C | 3,880 |
CC(=O)c1ccc(NC(=O)/C=C(/C)C(=O)Nc2ccc(O)cc2)cc1 | 3,881 |
O=C1CCCc2nc(-c3ccc(O)c(Cl)c3)sc21 | 3,882 |
N#Cc1cc(N2CCCC2CO)ccn1 | 3,883 |
O=C(O)C1=NOC2(CCCNC2)C1 | 3,884 |
COc1ccc(S(=O)(=O)NC2CCN(C(=O)c3cncc(Br)c3)CC2)cc1OC | 3,885 |
Cc1ccc(NC(=O)c2cc(N3CCN(C=O)CC3)ccn2)c(C)c1 | 3,886 |
CN(CC(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1)C1CCNCC1 | 3,887 |
O=C(NC1CCCC1)c1ccnc(C(=O)NCc2ccccc2)c1 | 3,888 |
COc1cc(-c2nnc(SCc3cc(=O)n4c(C)csc4n3)o2)cc(OC)c1OC | 3,889 |
COc1cccc(-c2cc(-c3ccc(OC)c(OC)c3)nc(N)c2C#N)c1 | 3,890 |
CS(=O)(=O)N(CC(=O)Nc1ccc(F)c(F)c1)Cc1cccnc1 | 3,891 |
COc1cc(N)c(C(C)=O)c(N)c1 | 3,892 |
CCN(CC)c1ccc2cc(-c3nnc(Nc4ccccc4)s3)c(=O)oc2c1 | 3,893 |
CCC1CCCCCN1CC(C)(CC)CNC | 3,894 |
O=S(=O)(c1ccccc1)N(CC1CC1(Cl)Cl)c1nccs1 | 3,895 |
c1cnn(-c2cc(-c3noc([C@]45CNC[C@H]4CCOC5)n3)ccn2)c1 | 3,896 |
CN(CC1(O)CCCCCC1)C(=O)C1(O)CCOCC1 | 3,897 |
CC(C)c1ccc(S(=O)(=O)Nc2cc[nH]n2)cc1 | 3,898 |
CCCOc1ccc2nc(C)cc(NCC)c2c1 | 3,899 |
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