smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
C[C@@H](OC(C)(C)C)[C@H](NC(=O)C(C)(C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | 1,800 |
CCN(CC)c1ccc(N(C)C(C)CC#N)cc1 | 1,801 |
Oc1ccc(Cl)cc1-c1nc2cncnc2[nH]1 | 1,802 |
COc1ccc(C(=O)Nc2ccnn2C2CCN(c3ccnc(N)n3)CC2)cc1 | 1,803 |
COC(=O)c1cc(N)c(Cl)c(Br)c1 | 1,804 |
CCC(C)N(CC)S(=O)(=O)c1cccnc1Cl | 1,805 |
N#CC(C(=O)Nc1ccccc1Oc1ccccc1)=c1sc(=Cc2ccccn2)c(=O)n1-c1ccc(F)cc1 | 1,806 |
Cc1nc(N2CCCC2C)sc1CN | 1,807 |
Cc1cc(NC(=O)c2cccc3[nH]cnc23)ccn1 | 1,808 |
Cc1ccc(-c2cc(NC(=O)CSc3nn(-c4ccccc4)c(=S)s3)n(-c3ccccc3)n2)cc1 | 1,809 |
CC(CNC(=O)NC1CCCCC12CCCC2)CN1CCOCC1 | 1,810 |
Cc1cc(Nc2ccc(Nc3cc(C)ncn3)cc2)ncn1 | 1,811 |
CCS(=O)(=O)Nc1cc([N+](=O)[O-])ccc1Cl | 1,812 |
CC1(C)CCC(=O)CC1c1cncs1 | 1,813 |
COC(=O)c1cccc(NC(C)C)c1C | 1,814 |
COCCC(C)S(=O)(=O)NC1CCC(F)(F)CC1 | 1,815 |
COCC1(CNC(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)CCOCC1 | 1,816 |
Fc1cc(Cl)c(I)c(C(F)F)c1 | 1,817 |
CN(CC1OCCc2ccccc21)c1ncnc(N)c1Cl | 1,818 |
COc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2OC)cc1 | 1,819 |
CCC1(C(Cl)c2ccc(Cl)cc2Cl)CC1 | 1,820 |
COc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 | 1,821 |
CC(=O)c1ccc(NC(=S)NCCSc2ccc(Cl)cc2)cc1 | 1,822 |
CC(NC(=O)c1ccc(F)cc1Br)c1cccc(C(F)(F)F)c1 | 1,823 |
COC(C)(C)CC(C)Nc1cccc2[nH]ncc12 | 1,824 |
CC1CN(C(=O)c2cc(Br)cn2C)CCO1 | 1,825 |
OCC1(CN2CC3(CC3)C2)CCCCC1 | 1,826 |
CCNC(c1csc(C)c1)c1ccc(Cl)c(Cl)c1 | 1,827 |
O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)c1ccc(F)cc1 | 1,828 |
CCNC(=N)N1CCC(CC)CC1 | 1,829 |
CCOc1ccc(-c2nc3sc(=Cc4ccc(OC)c(OC)c4)c(=O)n3n2)cc1 | 1,830 |
COC(=O)c1cc(C)cc(N)c1OC(F)F | 1,831 |
COc1cc(C)nc(NC2C(C)(C)C2(C)C)n1 | 1,832 |
COc1ccc(OCc2cccc(Br)c2)c(/C=N/NC(=O)COc2ccc(I)cc2)c1 | 1,833 |
CC(=O)N(CCC(=O)Nc1ccc(Cl)cc1)c1ccccc1 | 1,834 |
COc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 | 1,835 |
CC(=O)N(Cc1cccnc1)Cc1cc2cccc(C)c2[nH]c1=O | 1,836 |
COCc1ncc2c(n1)CCN(C(=O)c1cnn(C)c1-c1ccccc1)C2 | 1,837 |
CCCOc1ccc(CCC(=O)N/N=C/c2ccco2)cc1 | 1,838 |
O=C(Nc1ccc(C(=O)OCc2ccccc2F)cc1)c1ccccc1 | 1,839 |
CCCN1CCN(C(c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1 | 1,840 |
CC(C)CN(Cc1ccc(C#N)cc1)C(=O)c1ccc(C(=O)O)nc1 | 1,841 |
O=C(O)c1csc(CNCCCc2nnc[nH]2)c1 | 1,842 |
O=C(O)C1c2ccccc2CCN1C(=O)c1csc(C2CCCO2)n1 | 1,843 |
CCCCN(C)C(=S)Nc1cc(OC)ccc1OC | 1,844 |
COc1ccccc1-c1n[nH]c(C)c1NC(=O)c1cccs1 | 1,845 |
Cc1cc(=O)oc2cc(OCC(=O)OC(C)(C)C)ccc12 | 1,846 |
CC(c1cccs1)N(C)C(=O)NCCNC(=O)c1ccn[nH]1 | 1,847 |
CCSCCCn1cc(N)c(=O)c(Br)c1 | 1,848 |
CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 | 1,849 |
CSc1ccc(CNC(=O)c2snc(C(=O)NCc3ccccc3Cl)c2N)cc1 | 1,850 |
Cc1ccc(C(=O)N2CCCN(CC(=O)O)CC2)cc1Cl | 1,851 |
C=C(C)NC(=O)NC(C(=O)O)C(C)C | 1,852 |
CCOc1cc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)C2c2cccc(OC(C)C)c2)ccc1Cl | 1,853 |
FC(F)(F)c1ccccc1/C=N\n1c(Cc2ccccc2)nnc1SCc1ccccc1Cl | 1,854 |
CC1(C)C(NC(=O)C2CCCN(C(=O)c3ccccc3)C2)C2CCOC21 | 1,855 |
CCCCC(CC)CC(=O)NCCC(C)(C)C(=O)O | 1,856 |
CCOc1ccc(NC2=C(Sc3nc(C)cc(C)n3)C(=O)N(c3cccc(C(=O)OC)c3)C2=O)cc1OCC | 1,857 |
CC1OCCN(C(=O)c2cccc(Br)c2)C1C | 1,858 |
Cn1c(Cl)cnc1C(CC(=O)O)NC(=O)OC(C)(C)C | 1,859 |
O=S(=O)(c1ccsc1)N1C2CCNCC1CC2 | 1,860 |
COc1cc(C(=O)Nc2cccc(C(=O)O)c2)c(Br)c(OC)c1OC | 1,861 |
CC(C)Oc1ncccc1C(=O)N1CC(C(N)=O)Cc2ccccc21 | 1,862 |
COc1cc(CNCC(C)(C)C)cc(Br)c1O | 1,863 |
CCC(NC(=O)Nc1ccc(I)cc1C)c1ccc2c(c1)CCCC2 | 1,864 |
Cc1cc(O)nc(N2CCC(CO)(Cc3ccccc3)CC2)n1 | 1,865 |
O=C(NCc1nnn[nH]1)c1ccc(CO)cc1 | 1,866 |
Nc1ccc(OC2CCOCC2)cc1C(=O)O | 1,867 |
CC(C)c1cc(C(=O)N2CCN(CCc3ccccc3)CC2)no1 | 1,868 |
Cn1cc(Br)c(CS(=O)(=O)N2CC[C@H](F)C2)n1 | 1,869 |
CC(CCCl)CNC(=O)CC1CC1 | 1,870 |
CC1CCCN(Cc2cccc(CN)c2)C1=O | 1,871 |
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1cccc2ccccc12 | 1,872 |
COc1ccc(CNC(=O)COc2ccccc2OC)cc1Cl | 1,873 |
Cc1ccc(-c2nc(C(=O)NCCC3=CCCCC3)cc3c2[nH]c2ccccc23)cc1 | 1,874 |
COc1ccc(C2=C(O)C(=O)N(c3ccc4cn[nH]c4c3)C2c2cccc(Cl)c2)cc1 | 1,875 |
Cc1ccnc(N2CCC(c3ncc4n3CCCC4)CC2)c1[N+](=O)[O-] | 1,876 |
CCNC(=O)CSc1nnc2n(-c3ccc(CC)cc3)c(=O)c3ccccc3n12 | 1,877 |
COc1cc(Cl)c(Cl)cc1C(=O)N[C@@H]1COC[C@@H]1F | 1,878 |
O=C(Cn1nnc2ccccc2c1=O)NCc1ccccn1 | 1,879 |
CNc1cc(Cl)ccc1C(=O)N1CCC(C(=O)N(C)C)C1 | 1,880 |
Cc1cc(Cl)ccc1NC(=O)c1cccc(C(=O)N2CCCC2)c1 | 1,881 |
CCOC(=O)COc1cccc(C2CC(c3ccc(OC)cc3)=NN2C(=O)c2cccs2)c1 | 1,882 |
CC(C)N(C)C(=O)c1csc(-c2ccc(OCc3cc(F)ccc3F)cc2F)n1 | 1,883 |
CNCCCN(C)C(=O)c1cccc(C)c1 | 1,884 |
FC(F)(F)c1cc(S)n(-c2ccc(Cl)cc2)n1 | 1,885 |
Cc1ccc(NC(=O)c2ccccc2C(=O)O)c([N+](=O)[O-])c1 | 1,886 |
Cc1c(CC(=O)NC2CS(=O)(=O)CC2O)c(=O)oc2cc(O)c(Cl)cc12 | 1,887 |
Cc1csc(C(C)(C)N=C=O)c1 | 1,888 |
O=C(CCNC(=O)N1CCC1)N1CCN(c2ncccn2)CC1 | 1,889 |
COC(=O)NC1C2CNCC1C2 | 1,890 |
CCC(C)C(=O)N1CCCC(c2nc(-c3cccc(F)c3)no2)C1 | 1,891 |
CCNCc1ccnc(OC2CCCC2)c1 | 1,892 |
C/C=C/CN(C(=O)c1cc(CC(C)C)nc(N)n1)C(C)CC | 1,893 |
COC(=O)Cc1c(F)cnc(C(F)F)c1C(F)(F)F | 1,894 |
NC1CCC(N2CCCS(=O)CC2)C1 | 1,895 |
Cc1ccccc1CNC(=O)C(C)(C)c1c[nH]c2ccc(F)cc12 | 1,896 |
Cn1ncc2c(N3CCN(c4ccccc4)CC3)n/c(=N\c3ccccc3)[nH]c21 | 1,897 |
CC(C)C(=O)NCC1CCCCC1Cl | 1,898 |
COc1ncccc1C(=O)NCc1nnc[nH]1 | 1,899 |
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