smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
COc1ccc(O)c(/C=N/NC(=O)c2ccc(OC)cc2OC)c1 | 4,100 |
Cc1cc(C)cc(NC(=O)C2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)C(C)O4)CC2)c1 | 4,101 |
O=C(NCC1(O)CCCC1)c1ccc(Cl)cc1F | 4,102 |
Cc1noc(C2CCN(C(=O)c3cccc4cc[nH]c34)CC2)n1 | 4,103 |
CS(=O)(=O)C1CCN(C(=O)C2(C3CCCCC3)CCCCC2)C1 | 4,104 |
O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1scnc1-c1ccccc1 | 4,105 |
Cn1cccc1/C=C(/NC(=O)c1ccccc1)C(=O)NCCN1CCCC1 | 4,106 |
Cc1ccc(CN(C)C)cn1 | 4,107 |
N#CCc1c(OC(F)(F)F)ccc(C#N)c1Br | 4,108 |
CCOc1ccc(C2C(c3cccc(OC)c3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)cc1 | 4,109 |
CCC(C)SCCNC(C)c1ccco1 | 4,110 |
Cn1ccc(-c2[nH]ncc2C(=O)NC2CCN(C3CC3)C2)n1 | 4,111 |
CCOc1ccc(CCC(=O)Nc2cccc(Cl)c2)cc1OC | 4,112 |
Cn1nc(Br)c2c(N3C[C@@H](F)C[C@H]3CO)ncnc21 | 4,113 |
Cc1cc(C(F)F)c(F)c(I)n1 | 4,114 |
CC1C(=O)CCC(C(=O)NC2C3CCOC3C23CCC3)C1(C)C | 4,115 |
Cc1cc(C(=O)O)c(OC(F)(F)F)cc1Br | 4,116 |
CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl | 4,117 |
CN(C)CCNCCN1CCN(C2CC2)CC1 | 4,118 |
COCCOC(=O)c1c2nc3ccccc3nc2n2c1nc(O)c1ccc(C(=O)OC)cc12 | 4,119 |
CCOc1ccc(CNC(=O)C2CCCN(c3nn4cc(-c5ccc(F)cc5)nc4s3)C2)cc1 | 4,120 |
Cc1nc(C(=O)NCCc2nc(C3CCCCC3)cs2)c(=O)[nH]c1C | 4,121 |
C[C@H]1CN(C(=O)NC2CCc3cn[nH]c3C2)CCN1S(C)(=O)=O | 4,122 |
Cc1cc(CCC(Br)C(C)C)ccc1Cl | 4,123 |
CN1CCCC2CN(C(=O)NCC(n3cncn3)C(F)(F)F)CCC21 | 4,124 |
CCc1cc(C(=O)N2CCC(C#N)CC2)n(C)n1 | 4,125 |
NC(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)CCn2cccn2)C1 | 4,126 |
C#CCONc1cccc(N)n1 | 4,127 |
NC(=S)CCNC(=O)CC1CCCO1 | 4,128 |
CC(C)CCNc1nccc(C(=O)Nc2ccc(F)cc2)n1 | 4,129 |
O=C(CSc1nnnn1C1CC1)N1CCC(C(=O)N2CCCC2)CC1 | 4,130 |
COc1ccc(C(C)=O)c(Br)c1I | 4,131 |
CNC(=O)CC1CCC1 | 4,132 |
CC(C)(C)C(=O)NNC(=O)c1cc2sccc2s1 | 4,133 |
CC(C)n1cncc1C(O)C(C)(C)CN | 4,134 |
O=C(NCc1ccccc1F)C1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cccc(Cl)c3)CC12 | 4,135 |
Cc1ccc(CN(C)C(=O)NCCC(=O)O)cc1C | 4,136 |
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(Cl)cc1Cl | 4,137 |
COc1ccc2nc(CNC(=O)C(c3cccc(F)c3)N(C)C)[nH]c2c1 | 4,138 |
COC(=O)c1sc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)nc1C | 4,139 |
Cc1ccccc1C1C(C(=O)c2ccc3c(c2)N(C)CCO3)=C(O)C(=O)N1c1ccc(F)c(F)c1 | 4,140 |
Cc1cccc(C(C)C)c1NC(=O)C(C)(C)C(=O)N1CCCCC1 | 4,141 |
O=C(CSc1nnnn1C1CCCC1)Nc1ccccc1Cc1ccccc1 | 4,142 |
Cn1cc(I)c(-c2nnc(-c3cccc(C(F)(F)F)c3)o2)n1 | 4,143 |
COCC(C)NCc1cccc2ccccc12 | 4,144 |
O=C(c1cccc2[nH]c(CO)nc12)N1CCC(C2CCCCO2)CC1 | 4,145 |
Cc1c(NC(=O)c2coc(C3CCCC3)n2)cnn1C1CCCC1 | 4,146 |
Nc1cc(CN2CCSCC2)ccc1Br | 4,147 |
O=C(Nc1cccnc1-n1cccn1)c1cc(Cn2cccn2)on1 | 4,148 |
CCOC(=O)Cc1cc(CO)c(CC)cc1I | 4,149 |
O=C1/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)S/C(=N\c2ccccc2)N1C1CCCCC1 | 4,150 |
COc1ccc(Nc2nncc(NCc3cccnc3)n2)cc1Cl | 4,151 |
CCn1ccnc(S(=O)(=O)CCS(N)(=O)=O)c1=O | 4,152 |
COCCCNC(=O)c1cc(Nc2ccccc2C(C)C)nc(C)n1 | 4,153 |
O=C(NCCN1CCOCC1)c1ccc(Br)nc1 | 4,154 |
Cc1cc(CCC(=O)N[C@@H]2CCc3ccccc32)[nH]n1 | 4,155 |
CN1CCCC1C1CCCN1C(=O)COCC(F)(F)F | 4,156 |
O=C(NC1CCS(=O)(=O)C1)c1ccc2[nH]/c(=N\S(=O)(=O)c3ccccc3)sc2c1 | 4,157 |
CCc1cc(CSCC(C)CCl)n(CC)n1 | 4,158 |
O=C(Oc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1 | 4,159 |
Cc1oc(C2CCN(C(=O)C3CCC3)CC2)nc1C(=O)N1CCOCC1 | 4,160 |
CCn1cc(C(=O)N(C)CC2CCOC2)c(=O)c2cc(Cl)ccc21 | 4,161 |
COC1CCC(CC(=O)N[C@@H]2C[C@H]2CF)CC1 | 4,162 |
COC(CN)CC(=O)NCc1ccc(OC(C)(C)C)cc1C(F)(F)F | 4,163 |
CCOc1c(Br)ccc([N+](=O)[O-])c1/C=C/C(=O)O | 4,164 |
ClCC#Cc1cncc(OCC2CCCC2)c1 | 4,165 |
CNCc1cncn1CC1CN(C)CCO1 | 4,166 |
COc1cccc(NC(=O)COc2ccc(C(=O)Nc3ccccn3)cc2)c1 | 4,167 |
Nc1cc(-c2cccc3cccnc23)no1 | 4,168 |
CC12CC3CC(C)(C1)CC(C(=O)N1CC(c4cc[nH]n4)C1)(C3)C2 | 4,169 |
Cc1cc(C(F)F)c(I)c(S(=O)(=O)Cl)c1 | 4,170 |
CCc1noc(Cn2cc(CBr)nn2)n1 | 4,171 |
CC(=O)N1CCc2cc(CNC(=O)c3cc4ccccc4[nH]3)ccc21 | 4,172 |
Cc1noc(C(C)NCc2ccc(F)c(Cl)c2)n1 | 4,173 |
Nc1ncc(CNC2(c3cccc(C(F)(F)F)c3)CCC2)s1 | 4,174 |
Cn1c(C(=O)NCCc2c[nH]cn2)cc2cc(Cl)ccc21 | 4,175 |
CCCOc1ncnc(NCc2c[nH]cn2)c1N | 4,176 |
FCC1(CF)CC2(C1)OCCNC2C1CCCC1 | 4,177 |
Cc1c(Cl)cc(F)c(NCCO)c1F | 4,178 |
Cc1ccc(-n2c(=O)c3sccc3n(Cc3nc(-c4ccc(Cl)c(F)c4)no3)c2=O)cc1 | 4,179 |
O=C1NCC(=O)N2CCN(Cc3ccccc3-c3ccccc3)CC12 | 4,180 |
Cn1ncc(NC(=O)c2coc(C3CCC3)n2)c1C(F)(F)F | 4,181 |
CC(=O)c1cccc(NC(=O)c2cncnc2C)c1 | 4,182 |
COCCNC(=O)CN(c1c(Cl)cccc1Cl)S(C)(=O)=O | 4,183 |
CC(Cc1cn(C)c2ccc(F)cc12)NC(=O)N1CCOCCN1 | 4,184 |
COc1ccc(NC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)cc1 | 4,185 |
COCCN(C(=S)NC(C)C(=O)O)C1CCS(=O)(=O)C1 | 4,186 |
COc1ccccc1C(=O)NN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S | 4,187 |
CCn1c(NNC(=O)C2CC3CCC(C2)C32SCCS2)nc2ccccc2c1=O | 4,188 |
CC1CCCC1NCc1cccnn1 | 4,189 |
CCn1c(SC)nnc1-c1nn(C)c2c1CN(C(=O)c1ccc(C#N)cc1)CC2 | 4,190 |
CCC(Nc1ccnc(C(N)=O)c1)C(=O)O | 4,191 |
CC(F)(F)C1(C(=O)N2C[C@@H](O)[C@H](N3CCOCC3)C2)CCOCC1 | 4,192 |
Cc1cnccc1NC(=O)c1ccc(Cl)c(N)c1 | 4,193 |
N#Cc1cccn1CC(O)C(=O)O | 4,194 |
Cc1ncc([N+](=O)[O-])cc1C(=O)N1C[C@H]2CNC[C@H]2C1 | 4,195 |
Cc1ccoc1C(=O)N1CCS(=O)CC1 | 4,196 |
Clc1cc(Cl)c(NC2CCOCC2)cc1Cl | 4,197 |
CC(C)c1ccc(OCc2ccc(C(=O)NCc3ccco3)cc2)cc1 | 4,198 |
CC1(C)OB(c2ccnc(NC3CCCC3)c2)OC1(C)C | 4,199 |
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