smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
COCCCNC1CCc2ccc(C)cc21 | 9,100 |
CCCC1(CCC)CN(C(C)(CC)C(=O)O)C1 | 9,101 |
O=C(c1ccc(F)cc1)N(Cc1ccco1)Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1CC1CCCO1 | 9,102 |
CCn1cc(C(=O)NC2(c3ccc(Cl)cc3)CCC2)nn1 | 9,103 |
CCN(C(=O)C(=O)N(Cc1ccccc1)c1ccccc1)C1CCS(=O)(=O)C1 | 9,104 |
O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1 | 9,105 |
Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N(C)C)cc1 | 9,106 |
Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)C3c3ccccc3F)cc2)c1 | 9,107 |
CC1(C)CN(C(=O)c2ccc(F)c(O)c2F)C1(C)C | 9,108 |
CC(CNC(=O)N1CCOC(c2ccc(F)c(F)c2)C1)c1ccsc1 | 9,109 |
NC1(C2(c3cnn(Cc4ccccc4)c3)CC2)CC1 | 9,110 |
CC(c1nnnn1C1CC1)N1CCN(c2cnn(C)c2)C(=O)C1 | 9,111 |
CC(NC(=O)c1cccc(Cl)c1)C(C)(C)C | 9,112 |
Cc1cccc2c1cnn2CCC(=O)NCc1csc(C2CC2)n1 | 9,113 |
Cc1cc(C(=O)NC2CC2)ncn1 | 9,114 |
CCC1CN(C)CCCN1S(=O)(=O)CC(C)(C)C#N | 9,115 |
CC(C)Oc1cccc(/C=C/C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 | 9,116 |
CC(=O)c1ccc(C(=O)Nc2ccccn2)[nH]1 | 9,117 |
COc1cccc(NC(=S)N(Cc2ccc(C(=O)O)cc2)Cc2ccc(OC)c(OC)c2)c1 | 9,118 |
CCCCC(NC(=O)C1(N)CCCC1)C(=O)O | 9,119 |
NC1(CC(=O)NCC(O)CO)CCC1 | 9,120 |
CC(C)(C)CC(C)(C)NC(=S)NCCCCCC(=O)O | 9,121 |
C#CC(C)NC(=O)c1cscn1 | 9,122 |
Cc1ccccc1CC(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1 | 9,123 |
CCc1cccc(C)c1NC(=O)C1CCN(C(=O)C2CCCO2)CC1 | 9,124 |
Cc1cnc(N)c(C(O)c2ncc(Cl)cc2Cl)c1 | 9,125 |
Cc1ccc(CC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1 | 9,126 |
Cc1c(S(=O)(=O)N2CCc3ccccc3C2)cnn1-c1ccccn1 | 9,127 |
NCCC=Cc1coc2ccccc12 | 9,128 |
CCC1(CC)CCN(C(=O)NOCC(=O)O)C1 | 9,129 |
CNC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)c1ccc(-n2c(C)ccc2C)cc1 | 9,130 |
CC(CN)(CO)c1ccc(F)c(Cl)c1F | 9,131 |
Cc1nc(Nc2ccc(-c3nc4ccccc4s3)c(O)c2)c2oc3ccccc3c2n1 | 9,132 |
C=C(Cl)COc1ccc(CNC)nc1 | 9,133 |
Cc1nc(CN(CCBr)C2CCCC2)sc1C | 9,134 |
CCNC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)CC1CCCO1 | 9,135 |
O=C(Nc1cc(Cl)ccc1Cl)c1cc(Cl)cc(Cl)c1O | 9,136 |
Cn1c(=O)oc2ccc(C(=O)N3CCCN(C(=O)NC(C)(C)C)CC3)cc21 | 9,137 |
O=C(NCc1ccncc1)c1ccnc(Nc2ccc(F)c(F)c2F)c1 | 9,138 |
CCOc1ccc(C2CCCN2C(=O)CN2CCNCC2c2nccn2C)cc1 | 9,139 |
C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)O)CC(=O)N[C@@H](COC(C)(C)C)C(=O)N1 | 9,140 |
Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CCC(C(C)N)CC1 | 9,141 |
COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccccc4F)CC3)nc2N)cc1Cl | 9,142 |
O=C(CCSc1ccc2c(c1)OCCO2)N1CC[C@H](O)C1 | 9,143 |
COc1ccc(CCn2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3ccccc3c2=O)cc1OC | 9,144 |
Cc1cc(Br)c(C#N)cc1Br | 9,145 |
CCc1ccc(F)cc1C(=O)NC(CO)c1ccccn1 | 9,146 |
CCc1nn(C)c(N2CCC(C(=O)N3CCCC3)C2)c1C#N | 9,147 |
CCC(CC)C(O)c1cccc(C)n1 | 9,148 |
O=C(C1CC1)C1(N2CCCCC2)CCCC1 | 9,149 |
CC(Br)C(=O)c1cc(O)cc(C(F)F)c1 | 9,150 |
CC(=O)c1ccc(C(=O)N2CCC3(CC2)CNCCO3)s1 | 9,151 |
CCC(C)(C)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 | 9,152 |
CCn1nc(C)c(N)c1C(=O)NC1CCC1 | 9,153 |
CC(CCl)CSc1cccc(F)c1C#N | 9,154 |
CN(C)c1ccc(CCCNc2ncnc3c2cnn3C)cc1 | 9,155 |
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)C23C(=O)N(C)c2ccccc23)cc1 | 9,156 |
CC=CC(O)C(=O)N(C)CC(C)C(=O)OC | 9,157 |
CCOC(=O)c1cnn(-c2ccc3ccccc3n2)c1NC(=O)c1cnn(-c2ccccn2)c1C | 9,158 |
CN(C)C(=O)c1cccc(NC(=O)COc2ccc(-c3ccccc3)cc2Cl)c1 | 9,159 |
CCCNC1CC(=O)N(CC)C1 | 9,160 |
O=S(=O)(CCOC1CNC1)C(F)(F)F | 9,161 |
Cn1ccnc1C(NC(=O)CCCl)c1ccc(Cl)cc1 | 9,162 |
Cc1cc(Nc2ccccc2)nc(Nc2ccc(F)c(F)c2)n1 | 9,163 |
O=C(C(O)c1ccccc1)N1CC=C(c2ccc(F)cc2)CC1 | 9,164 |
O=C(Cn1c(=O)n(CC2CCC(C(=O)NCCc3ccccc3)CC2)c(=O)c2ccccc21)Nc1ccccc1F | 9,165 |
CC(C)N(C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)C1CCCC1 | 9,166 |
CC(=O)N1CCC(NCCCc2ncc[nH]2)CC1 | 9,167 |
CC1(O)CCN(C(=O)c2ccc(C(N)=O)nc2)C1 | 9,168 |
O=C(Nc1nc2ccccn2n1)N1CCC(O)CC1 | 9,169 |
CC(C)C(=O)NCCN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O | 9,170 |
N#Cc1ccnc(N2CCN(C(=O)C3CC=CC3)CC2)c1 | 9,171 |
COC(=O)Cc1cc(Br)c(CCl)cc1I | 9,172 |
Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3Cc4ccccc4O3)CC2)s1 | 9,173 |
C=C(C)C(O)c1cn(C)nc1CC | 9,174 |
Cc1ccc(OS(=O)(=O)c2ccc3c(c2)C(=C(C#N)C#N)c2cc(S(=O)(=O)Oc4ccc(C)cc4)ccc2-3)cc1 | 9,175 |
CCOC(=O)CCSc1cccc(N)c1 | 9,176 |
Cc1ncn(CC(=O)NCC2COc3ccccc3C2)c1C | 9,177 |
CC(C)(CO)NCc1cccc2c1OCCO2 | 9,178 |
Cc1ccc(NC(=O)c2ccc(Cn3cncn3)cc2)nc1 | 9,179 |
O=C1CCCCC1(O)Cc1cncs1 | 9,180 |
Cc1c(-c2cccc3c2OCCO3)n[nH]c1N | 9,181 |
CN1CCN(C)C(CNc2nc(C(=O)O)cs2)C1 | 9,182 |
C/C(=N/NC(=O)CCn1c2ccccc2c2ccccc21)c1ccc(N)cc1 | 9,183 |
O=C1C=C(CC2CCCCC2)CCC1 | 9,184 |
Cc1cc(NCC(N)C(C)O)ccc1[N+](=O)[O-] | 9,185 |
CCOC(=O)c1ccc2nc(NC(=O)Cc3noc4c(C)cc(C)cc34)sc2c1 | 9,186 |
COC(=O)C(C)N(C)Cc1ccc(C)cc1 | 9,187 |
CC(C)c1cc(N=[N+]=[N-])ncn1 | 9,188 |
CC(C)(C)OC(=O)Nc1noc2cccc(Cl)c12 | 9,189 |
Cc1ncn(CCCOc2cccc(N)c2)c1C | 9,190 |
O=C(C1CCCN1C(=O)C1CCCCC1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 | 9,191 |
OCc1ccnc(N2CCCC2c2ccccn2)n1 | 9,192 |
CCS(=O)(=O)N1CCCC(C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)C1 | 9,193 |
O=C(O)CCCCNC(=O)C1CC12CCNCC2 | 9,194 |
CCn1cncc1C(CN)N(CC(C)C)C(C)C | 9,195 |
CC(CN(C)C)Nc1cc(C(F)(F)F)ccn1 | 9,196 |
Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)c(C)n1C | 9,197 |
Cc1cc(C(F)(F)F)ccc1CNC(=O)NC1CCOC(C)C1 | 9,198 |
COc1ccc(C2=C(O)C(=O)N(c3ccc(NC(C)=O)cc3)C2c2ccc(C(C)C)cc2)cc1OC | 9,199 |
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