smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
COc1cc(C(=O)NCC(c2ccco2)N2CCc3ccccc32)cc(OC)c1OC | 800 |
Cn1c(-n2c(-c3ccc(Cl)cc3Cl)nc3ccccc3c2=O)nc2ccccc21 | 801 |
CCOc1cccc(C2C(c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2c2ccc(Br)cc2)c1 | 802 |
CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)N3C[C@@]4(C(=O)O)C[C@@]4(C(=O)O)C3)CC2)cc1 | 803 |
CCN(CC)C(=O)c1ccnc(C(=O)NCc2ccc(OC)c(OC)c2)c1 | 804 |
Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(Cl)cc3)c2)cc1 | 805 |
Cc1ccsc1-c1nc(CN2CCC(c3nc4ccccc4[nH]3)CC2)c(C)o1 | 806 |
O=C(O)[C@@H]1CN(Cc2cccc3cccnc23)C[C@H]1C(F)(F)F | 807 |
N#Cc1ccc(C=O)c([N+](=O)[O-])c1S(N)(=O)=O | 808 |
CC(C)CC(CNC(=O)c1ccc2c(c1)nnn2C)C(=O)O | 809 |
CCOC(=O)c1cc(Cl)c(OC(F)F)cc1I | 810 |
O=C(NCCCn1ccnc1)C1CCNCC1 | 811 |
CC(NC(=O)c1cccc(CN2CCCC2=O)c1)c1ccc(-c2ccccc2)cc1 | 812 |
CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(Cl)cc2F)c1 | 813 |
COc1ccccc1OCC(=O)N1CCC(NC(=O)N(C)Cc2ccccc2)CC1 | 814 |
CC(C)N(Cc1ccccc1)C(=O)c1cc[nH]n1 | 815 |
O=C1CC(C(=O)Nc2ccc(-n3nccc3C(F)(F)F)cc2)C1 | 816 |
CCOc1ccc(NC(=O)C2C3CCCCC32)cc1 | 817 |
CC(C)(C)[C@H](NCC1COC2(CCCCC2)O1)C(N)=O | 818 |
CC(C)Oc1ccc(CNC(=O)C2CCN(c3nn4cc(-c5ccc(F)cc5)nc4s3)CC2)cc1 | 819 |
CC(N)C(C)CN1CCCC1(C)C | 820 |
CC(C)CC(C)(O)CNC(=O)C1CSC(=O)N1 | 821 |
CN(Cc1ccccc1)c1cnn(CCO)c(=O)c1 | 822 |
COc1ccc(CNC(=O)CN2CCCSc3ccccc32)cc1OC | 823 |
CCCOc1ccc(OCC(=O)NC(CC)C(=O)O)cc1 | 824 |
Cc1ccccc1C1(C(=O)N2CC(C)OC3(CCNC3)C2)CCCC1 | 825 |
Cc1n[nH]c(NC(=O)C2CCCCC2)c1N | 826 |
COc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccco2)cc1 | 827 |
CCN1CCN(CCC(N)CO)CC1C | 828 |
COc1cc(C(=O)N2CCn3cccc3C2)n[nH]1 | 829 |
CCS(=O)(=O)N[C@H]1CN(C)C[C@H]1C(=O)NC | 830 |
N#Cc1ccccc1COc1ccc2ccccc2c1C=C1C(=O)c2ccccc2C1=O | 831 |
COc1cc(OC)c(OC(F)(F)F)cc1C | 832 |
CC(NC(=O)c1cc(C(C)(C)C)nn1C)c1ccc(OCC(=O)O)cc1 | 833 |
Cc1ccc(C(C)C)c(OCC(=O)NCC(C(=O)O)c2ccccc2)c1 | 834 |
Cc1nn(C)c(C)c1CCC(=O)Nc1nc2ccccc2c(C)c1C#N | 835 |
CCn1c(SCC(=O)NNC(=O)Cc2c[nH]c3ccccc23)nnc1-c1cccs1 | 836 |
COc1cccc2c1CN(C(=O)CNc1c(C)cccc1C)CC2 | 837 |
CC(C)(C)CNC(=O)c1cnsn1 | 838 |
CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4)cs3)cc2)CC1 | 839 |
O=C(CN(Cc1ccco1)C1CCCC1)Nc1ccccc1C(=O)NC1CC1 | 840 |
CS(=O)(=O)c1ccc(N[C@@H]2CCO[C@H]2c2ccccc2)c(F)c1 | 841 |
CN1CCC2(CC1)CCN2C(=O)NCc1ccnc(OC(F)F)c1 | 842 |
Cc1ccc(Oc2nc(-c3ccccc3)ncc2S(=O)(=O)c2ccc(C)cc2)cc1 | 843 |
CCCOc1cccc(C2=C(O)C(=O)N(c3ccc(Oc4ccccc4)cc3)C2c2ccc(OC)c(OC)c2)c1 | 844 |
O=C(c1cccs1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 | 845 |
CC(C)N1CCC(NC(=O)N2CC3(CCCC3)C2)CC1 | 846 |
Cc1cc(CS(N)(=O)=O)n(C)n1 | 847 |
O=C(C=Cc1ccccc1Cl)NCCOCCO | 848 |
COc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccc(Br)cc3)c2C)cc1 | 849 |
O=C(N1CCN(CCO)CC1)N1CCc2ccccc2C1 | 850 |
Cc1nn(C(C)C)cc1CCN | 851 |
COc1ccc(S(=O)(=O)n2ccc(C)n2)c(C)c1C | 852 |
CNC(=O)Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)c1 | 853 |
COc1ccc(N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)cc1 | 854 |
Cc1cnc(CN2CCNC(=O)C2c2ccccc2C(F)(F)F)o1 | 855 |
O=C1C(O)=C(c2cccs2)C(c2cccs2)N1c1ccccc1Sc1ccccc1 | 856 |
CC(CCN(C)C)NC(=O)C(N)c1ccccc1 | 857 |
COc1ccc2oc(-c3cccc(NC(=O)COc4ccccc4[N+](=O)[O-])c3)nc2c1 | 858 |
CCOc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C#N)CCN(C)C3)c1O | 859 |
O=C(NCCC1=CCCCC1)c1cnc2sccn2c1=O | 860 |
COc1ccc(Cl)cc1C(=O)N1CCc2nc(C3CCCN3)ncc2C1 | 861 |
N#Cc1cc(F)c(C(=O)NCc2cccc3c2OCO3)c(F)c1 | 862 |
Fc1ccc(CCNc2cc(NCc3ccccn3)nc(-c3ccccc3)n2)cc1 | 863 |
CC(C)OCCNc1cc(C(N)=O)ccc1N | 864 |
O=C(NCCCCCCCCCCO)C(F)(F)F | 865 |
O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCOCC1)c1ccco1 | 866 |
CC(C)=CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 | 867 |
O=C(NC(CO)CC(F)(F)F)c1cc2c(o1)CCCC2 | 868 |
COC(=O)c1nc2c(o1)CN(C(=O)OC(C)(C)C)CC2 | 869 |
CC1CC(CNc2ccc3nnc(C(F)(F)F)n3n2)C1 | 870 |
CCOc1ccc(C2=C(O)C(=O)N(c3cccc(C#N)c3)C2c2cc(OC)c(OC)cc2OC)cc1 | 871 |
CC1CC2(CCOCC2)CN1C(=O)C1(CS(C)(=O)=O)COC1 | 872 |
Cc1ccc(CC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1 | 873 |
Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N(CCCC(=O)O)C3=O)c(=O)n2c1 | 874 |
CC(C)CCOCCN1CCCC(C#N)C1 | 875 |
CC(C)C1(C(=O)O)CCN(C(=O)c2ccc(N(C)C)c(F)c2)C1 | 876 |
COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)ccc1C | 877 |
CCOc1ccc(C2C(c3ccc(OC)c(OCC)c3)=C(O)C(=O)N2c2cccc(Cl)c2Cl)cc1 | 878 |
COCCCNC(=O)CCc1cc2ccccc2nc1O | 879 |
O=C(N1CCN(c2cccc(C(F)(F)F)c2)CC1)C12CC3CC(CC(C3)C1)C2 | 880 |
CN(CCC(C)(C)O)c1cccc(F)c1 | 881 |
CC(C)CNC(=O)c1ccccc1NC(=O)CCl | 882 |
COc1ccc(/C=C/c2nn3c(-c4ccc(OC)cc4)nnc3s2)cc1 | 883 |
O=C(CCCn1cnc2ccccc2c1=O)NC(c1ccccc1)c1nc2ccccc2[nH]1 | 884 |
CC(NC(=O)C1C=CC(N)C1)C(N)=O | 885 |
COCC(C)C1CNC1 | 886 |
Cc1cc(OCCCCCl)cc(C)c1Cl | 887 |
C=CC(O)C1(CC)CC1 | 888 |
Cc1nn(C)c(C)c1C#CC(C)(C)N | 889 |
O=C(COc1ccccc1Cl)N1CCNCC1c1ccncc1 | 890 |
COCCCSCc1ccc(CO)cc1 | 891 |
COc1ccccc1-n1c(=O)c(N)c(C)n1C | 892 |
COCCNc1cnn(C)c1 | 893 |
CC(O)CCN(C)C(=O)NC1CCCCC1 | 894 |
COC(=O)c1ccc(NC(=S)NC2CCCCC2)c(O)c1 | 895 |
CCOCCCC(=O)N1CCCN(C)c2nc3ccccc3nc21 | 896 |
NCC1CC(=O)Nc2c(Cl)ccc(Cl)c21 | 897 |
COc1cc(C)ccc1Oc1cc(C)c(N)cn1 | 898 |
COc1ccc(N2CCN(S(=O)(=O)c3nc(-c4ccccc4)oc3-c3ccc(Cl)cc3)CC2)cc1 | 899 |
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