smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CC(=O)CC1CCCN1CC(F)(F)F | 8,100 |
Cc1cccc(NCc2cncn2C2CC2)c1 | 8,101 |
C=C(CCN)C1=COCCC1 | 8,102 |
O=C(Nc1nc(CCl)cs1)C1COCCO1 | 8,103 |
C#CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCC[C@@H]1C(=O)O | 8,104 |
Cc1ccnc(SC2CCCO2)n1 | 8,105 |
O=C(Nc1cccc(C(F)(F)F)c1)C1CCC(C(=O)N2CCCCCC2)CC1 | 8,106 |
O=C(NC1CCCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C1)c1ccccc1Br | 8,107 |
FC(F)Oc1cc(C(F)(F)F)ccc1I | 8,108 |
COCCC(C)Nc1ccc(CC(=O)N2CCCc3ccccc32)cc1 | 8,109 |
CC(CCc1ccccc1F)CNC(C)(C)C | 8,110 |
O=C(Nc1cc(-c2ccccc2F)on1)N1CCCCC1c1cc[nH]n1 | 8,111 |
COc1cccc(OCC(=O)N2CC(c3nc(C)cc(C)n3)C2)c1 | 8,112 |
COC(=O)Cc1ccc(N)c(OC(F)F)c1F | 8,113 |
CCc1ccccc1OCC(=O)NCc1cccc(F)c1 | 8,114 |
Cc1nn(C)c(C)c1NC(=O)CN1CCOC(C)(C)C1 | 8,115 |
CCOc1ccc(C2C(c3ccc(OC)cc3OC)=C(O)C(=O)N2c2ccc(C(F)(F)F)cc2)cc1Cl | 8,116 |
Cc1cn(C)nc1CON | 8,117 |
Cc1cnc(CCNC(=O)N2CCOC3(CCCCC3)C2)cn1 | 8,118 |
Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1cccc(-n2cnnn2)c1 | 8,119 |
COC(=O)Cc1ccc(N2C(=O)C(O)=C(c3ccc(C)cc3)C2c2ccc(N(C)C)cc2)cc1 | 8,120 |
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C)ccc3C)CC2)cc1OC | 8,121 |
CC1CC(N)(c2ccccc2Cl)CO1 | 8,122 |
Nc1nccc(C2CCCN(C(=O)C3CC34CCOC4)C2)n1 | 8,123 |
N#CC1(CS(=O)(=O)N2C3CCC2C(C(=O)O)C3)CCCCC1 | 8,124 |
CCN(C)C(=O)NC(Cc1ccccc1)C(=O)O | 8,125 |
O=Cc1cc(Cl)c(Cl)c(S(=O)(=O)Cl)c1 | 8,126 |
CC1CN(CC2CCCN2C(=O)[C@H](N)[C@H](C)OCc2ccccc2)CC(C)O1 | 8,127 |
CCc1nn(C)cc1C(C(=O)O)N1CCNCC1 | 8,128 |
CCOc1ccccc1C(O)C(OC)OC | 8,129 |
CC(C(=O)NCc1cc(=O)[nH]c(C2CC2)n1)c1ccc(Cl)cc1 | 8,130 |
CCn1ncnc1C(C)NC1CCN(c2nc(C)nc3sccc23)CC1 | 8,131 |
ClCCc1nnc(-c2ccc(Cl)o2)s1 | 8,132 |
COc1cc(C(=O)C=Cc2cc(C)c(O)c(C)c2)cc(OC)c1OC | 8,133 |
CCc1cnc(C)nc1N(C)Cc1cnc(NC)nc1 | 8,134 |
O=C(c1ccccc1Cl)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1 | 8,135 |
COc1ccccc1C(=O)Nc1ccc(NC2CCCC2)cc1 | 8,136 |
CCn1cnc2c(NCC3CCCCC3(F)F)ncnc21 | 8,137 |
CC(C)c1c(NN)ncnc1NCc1cscn1 | 8,138 |
CCC(CC)(CBr)CN1C(=O)c2ccccc2C1=O | 8,139 |
CC(=O)c1cccc(C2CCC2)c1 | 8,140 |
CNc1ncc(C)c(N(CCC#N)CC(C)C)n1 | 8,141 |
CCCC(=O)N1CCCCC1C(=O)Nc1ncccc1Cl | 8,142 |
C=CCN(CCO)Cc1cnc2ccc(C)cn12 | 8,143 |
CCc1nsc(Sc2ccccc2C=O)n1 | 8,144 |
COc1ccc(C2CN(C(=O)c3c(C)nn4cccnc34)CCO2)cc1 | 8,145 |
COc1cc(C(=O)NCc2cccnc2)ccc1O | 8,146 |
O=S(=O)(NCc1cc2n(n1)CCCO2)c1ccoc1 | 8,147 |
Cc1ccc(-c2csc(N(Cc3ccco3)C(=O)c3ccccc3F)n2)cc1 | 8,148 |
CCC(CC(F)(F)F)NC(=O)c1cc(=O)n(C)cn1 | 8,149 |
CC(C)(CN)C(O)c1ccc(Cl)s1 | 8,150 |
Cc1ccc(C(=N)N)c(OC2CCCC2)n1 | 8,151 |
Cn1cnc(CCNC(=O)CC2CCCCC2)c1Br | 8,152 |
O=C(NCCCC(=O)N1CCN(Cc2ccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)cc2)CC1)OCc1ccccc1 | 8,153 |
CCc1nc(C(=O)N2CC(O)(C(F)(F)F)C2)co1 | 8,154 |
CCC(C)n1cncc1[C@@H]1CCCN1 | 8,155 |
CCc1ccc2nc(NC(=O)c3ccc(=O)[nH]c3)sc2c1 | 8,156 |
CC1(C)CC(NC(=O)NCc2ccc(-n3cccn3)cc2)C(C)(C)O1 | 8,157 |
CC(C)(C)Sc1cccc(C(=O)O)c1N | 8,158 |
COCc1cc(CN2CCC2c2cccc(OC)c2)ccc1OC | 8,159 |
O=Cc1c(I)cc(OC(F)F)cc1C(=O)O | 8,160 |
Cc1ccccc1S(=O)(=O)Nc1cccc2ccccc12 | 8,161 |
Cc1ccncc1C(C)(O)c1cccs1 | 8,162 |
CC(C#N)NCCn1ccnn1 | 8,163 |
CC(C)COc1c(C=O)cc(I)cc1C(C)C | 8,164 |
NC(=NO)c1ccc2c(n1)CCCC2 | 8,165 |
Cc1ccc(C)c(NC(=O)CSc2nc3ccccc3nc2Cc2ccc(Cl)cc2)c1 | 8,166 |
CCNC(=O)[C@H]1Cc2ccccc2CN1Cc1ccncc1C | 8,167 |
CC[C@H](NC(=O)C(CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1 | 8,168 |
COc1ccc(Cc2noc(C(C)S(C)(=O)=O)n2)cc1 | 8,169 |
CC1(C)CC(NCc2cc(Br)cs2)C(C)(C)O1 | 8,170 |
O=C(NCc1ccn(-c2ccccc2)n1)C1CCN(C(=O)N2CCCC2)CC1 | 8,171 |
C=CCCNc1cnn(CC(F)(F)F)c(=O)c1Cl | 8,172 |
CCNc1ncc(F)c(Oc2cccc(C)c2)n1 | 8,173 |
Cc1cccnc1NC(=O)c1cc(-c2ccccc2Cl)[nH]n1 | 8,174 |
Cc1c(-c2ccccc2)sc2ncn(CC(=O)NC(=O)Nc3ccc4c(c3)OCO4)c(=O)c12 | 8,175 |
CC(C)CCOCCSc1ccc(N)cc1 | 8,176 |
CC1CNCCN1C(=O)C1CC(=O)N(C2CCCCC2)C1 | 8,177 |
Cc1ccc(Nc2nc(Cl)ccc2N)cc1Br | 8,178 |
Nc1nccc(C2CCCN(Cc3ccc4ncccc4c3)C2)n1 | 8,179 |
CC1CCN(C(=O)Cc2ccccc2I)C(C(=O)O)C1 | 8,180 |
CCOC(=O)c1nnc(-c2ccc(C(F)(F)F)cc2)o1 | 8,181 |
Cc1cc(CCCC(=O)Nc2ccccc2-c2nn[nH]n2)c(C)s1 | 8,182 |
CC(C)(C)c1cc(C(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)no1 | 8,183 |
Cc1ncccc1CNCC1OCCc2sc(F)cc21 | 8,184 |
CCC(C)(CNC)CN1CCCC1C(C)C | 8,185 |
NNc1cc(Br)ccc1S | 8,186 |
Cc1cc(-c2csc(CO)n2)on1 | 8,187 |
CCCCOC(=O)c1ccccc1NC(=O)N1CC2(C)CC1CC(C)(C)C2 | 8,188 |
COc1ccc(-c2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C)cn3c2C)cc1 | 8,189 |
COc1ccc(CNc2nc(C(C)(C)C)ccc2C#N)cn1 | 8,190 |
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCCOc1ccc(C)cc1C | 8,191 |
N#Cc1sc(NCc2c[nH]nn2)nc1Cl | 8,192 |
C=Cn1cc(C(=O)C(=O)O)cn1 | 8,193 |
CN(C)c1cccc(Oc2ccnc(N)n2)c1 | 8,194 |
Clc1ncccc1NCC1CCCNC1 | 8,195 |
CC1CNCCN1C(C)c1cccs1 | 8,196 |
O=C(CCCOc1ccccc1)N1CCc2c(noc2-c2ccc(F)cc2)C1 | 8,197 |
CC(C)NCc1cc(-c2ccc(N)cc2)[nH]n1 | 8,198 |
O=S(=O)(NC1CCOC1)c1ccc(F)cc1 | 8,199 |
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