smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CN(Cc1ccccn1)C(=O)C1CNCCO1 | 5,100 |
CC(C)(CCl)NC(=O)c1cncnc1 | 5,101 |
CNc1cccc(-n2cc(Cl)cn2)c1[N+](=O)[O-] | 5,102 |
COc1c(Br)ccnc1NC1CCC2(CC1)OCCO2 | 5,103 |
CCCN(CC)Cc1ccc(NC)c([N+](=O)[O-])c1 | 5,104 |
N#Cc1cc(F)c(C(=O)O)cc1C=O | 5,105 |
CC(=O)Nc1ccc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)cc1 | 5,106 |
Cc1ccc(-c2nnco2)cc1NC(=O)c1ccc(OCC(F)(F)F)nc1 | 5,107 |
Brc1ccccc1-c1nc(C2CC2)no1 | 5,108 |
CCc1n[nH]c(C(=O)N(C)CCc2c[nH]cn2)c1Br | 5,109 |
CCOC(=O)c1ccc(NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)cc1 | 5,110 |
C=CCc1ccc(OCC(=O)N/N=C/c2ccc3c(c2)OCO3)c(OC)c1 | 5,111 |
CC(C)CCn1c(=O)[nH]c(Cl)c(F)c1=O | 5,112 |
CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nc2c(s1)COCC2 | 5,113 |
CN(C)[C@@H]1CCC[C@H]1NC(=O)c1cccc2[nH]c(=O)oc12 | 5,114 |
CCC[C@@H](N)c1cc2cc(OC)ccc2o1 | 5,115 |
CCOC(=O)N1CCC(Nc2ccc(C(=O)N(CC)CC)nc2)CC1 | 5,116 |
CN(C)C1CCN(c2cccc(N)n2)CC1 | 5,117 |
C/C(=N/NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1)c1ccccc1 | 5,118 |
C[C@@]1(O)CC[C@H]1NC(=O)c1ccnc(C(F)(F)F)c1 | 5,119 |
Cc1nc(N)nc(N(C)Cc2cc(-c3ccccn3)no2)c1CCC(=O)O | 5,120 |
Cn1c(N2CCOCC2)nc2cc(C(=O)N[C@@H](CO)C(N)=O)ccc21 | 5,121 |
Cn1nc(O)cc1C(=O)NC1CCCCC1O | 5,122 |
Cc1ccc(C(=O)N2CCN(c3nc4ccccc4nc3-c3ccccc3)CC2)cc1C | 5,123 |
COc1ccc(NC(=O)Cc2noc(-c3ccc(C(C)(C)C)cc3)n2)cc1 | 5,124 |
Cc1ccccc1C(C)C(=O)NCCn1cccnc1=O | 5,125 |
Cc1nccc(N2CCN(c3ncc(Cl)cn3)CC2)n1 | 5,126 |
CC(Oc1ccccc1)C(=O)N(C)Cc1cnn(-c2ccccc2)c1 | 5,127 |
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc4c(c3)NC(=O)CCS4)CC2)cc1 | 5,128 |
Cc1nccc(CNC2=NCCCCC2)n1 | 5,129 |
C#CCC(=O)Nc1cc(Br)ccc1Cl | 5,130 |
CCn1nc(C)c(N)c1C(=O)NC(C)C(=O)NC | 5,131 |
O[C@@H](CBr)c1cccc(C(F)(F)F)c1 | 5,132 |
COc1ccc(N(C)C(=O)C2NCCc3ccccc32)cn1 | 5,133 |
CCCc1ccc(C(O)CCC(=O)O)cc1 | 5,134 |
CC(=O)Cc1cccc(S)c1C | 5,135 |
CCCN1CCN(C(=O)c2cc(-c3ccncc3)nc3c(Cl)cccc23)CC1 | 5,136 |
Cc1cc(C(C)NC[C@@H]2CCCO[C@H]2c2nccn2C)oc1C | 5,137 |
O=Cc1nc(-c2ccc(F)cc2Cl)c[nH]1 | 5,138 |
CCOC(CN)CN1C(=O)NC2(CCCC2)C1=O | 5,139 |
COc1ccc(-c2ccc(C(=O)NCCC3(O)CCCC3)o2)cc1 | 5,140 |
Cc1cccc(NC(=O)N2CCN(CCCOC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1 | 5,141 |
CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCCOc2ccccc2)c1 | 5,142 |
COc1ccc(CNc2ccc(C(=O)NC(C)c3ccccc3)nc2)cc1OC | 5,143 |
NC1CCN(S(=O)(=O)c2cc3c(cc2Br)NC(=O)CO3)CC1 | 5,144 |
CCN1C(=O)SC(Nc2cccc(C)c2)C1=O | 5,145 |
CC1(CN)CCN(C(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)C1 | 5,146 |
CCOc1ccc(C2=C(O)C(=O)N(c3ccc(N4CCCCC4)cc3)C2c2cccc(OC(C)C)c2)cc1OC | 5,147 |
COc1cccc(CCC(=O)N2CCC(C3(Cc4ccccc4F)NC(=O)NC3=O)CC2)c1 | 5,148 |
CS(=O)(=O)CC1(CNC(=O)N2CC(C3CCCCC3)C2)CC1 | 5,149 |
C[C@]1(O)C[C@@H](NC(c2ncc[nH]2)C2CCCCC2)C1 | 5,150 |
Cn1nc(CCC(F)(F)F)nc1SCC(=O)O | 5,151 |
CC1(C)C2CCC1(C)C(NC(=O)Nc1ccc[n+]([O-])c1)C2 | 5,152 |
Fc1cc(F)cc(CCNCc2ccncc2)c1 | 5,153 |
CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1 | 5,154 |
O=C(Nc1cccc(F)c1)c1ccnc(NCCc2cccc(Cl)c2)n1 | 5,155 |
CC[C@@H](N)C(=O)NCC(=O)OC | 5,156 |
Cc1ccsc1/C=N/n1c(S)nnc1-c1cc(-c2ccccc2)n[nH]1 | 5,157 |
CCCOC(=O)C(CC)S(=O)COC | 5,158 |
Cc1cnc(NC(=O)C2CC2(C)C)s1 | 5,159 |
CCCN(C(=O)c1ccc(CNC(=O)C(C)(C)C)cc1)C1CCNCC1 | 5,160 |
Cc1cc(C)cc(NC(=O)c2cnc(NCc3ccc(F)cc3)cn2)c1 | 5,161 |
COc1cccc(-c2nc(Cn3c(=O)c4c(C)cc(C)nc4n(C)c3=O)c(C)o2)c1OC | 5,162 |
CN(C)CCNc1ccc(NS(=O)(=O)c2cccs2)cn1 | 5,163 |
CC(C)(C)CNC1CC=CC1 | 5,164 |
CC(=O)Nc1nonc1NC(=O)c1sc(C(C)C)nc1C | 5,165 |
Cn1nc(C(=O)OCc2nc(-c3ccc(Br)cc3)no2)c2ccccc21 | 5,166 |
CC(=O)NC1CCN(c2cc(Cl)ccn2)CC1 | 5,167 |
COc1cccc(OC)c1OCCC(N)C(=O)O | 5,168 |
COc1cc(C(=O)NC(C)Cc2ccccn2)ccc1OC1CCN(C(C)=O)CC1 | 5,169 |
COc1ccc(CNCc2cnn(C)c2)cc1OCC(O)CN(C)Cc1ccccc1 | 5,170 |
Cc1nc([N+](=O)[O-])cn1CC(=O)NC1CCCNC1 | 5,171 |
NC(=S)NCCC(=O)Nc1ccccc1 | 5,172 |
Cc1cc(C(=O)N(C)CC2CCCCC2O)c2ccccc2n1 | 5,173 |
O=C(CCc1nnc[nH]1)NCc1cc(C2CC2)ccc1F | 5,174 |
O=C(Cc1noc2ccccc12)OCc1cc(Cl)cc2c1OCOC2 | 5,175 |
COc1cccc(OC(=O)N2CCc3ccccc32)c1 | 5,176 |
CCOc1cc(C2=C(O)C(=O)N(c3cccc(C)c3)C2c2cc(OC)ccc2OC)cc(Cl)c1OCC | 5,177 |
CC1(C)CC(NC(=O)c2cncn2-c2ccc(F)cc2)CCO1 | 5,178 |
Cn1cc(-c2ccc3c(c2)OCC[C@H]2CN(Cc4ccccn4)CC[C@H]2CC(=O)N3)cn1 | 5,179 |
O=C(Nc1cccc(O)c1)C1CCS(=O)(=O)C1 | 5,180 |
O=CN1CCCCC1CCC(=O)O | 5,181 |
CCCCCn1cnc2c1CCNC2 | 5,182 |
CCC(C#N)S(=O)(=O)NOC(C)(C)C | 5,183 |
CCCC1C(=O)NCCN1CC1COC2(CCCCC2)O1 | 5,184 |
CC(=O)N1CC[C@@H](NCc2c(C3CC3)nc3sccn23)C1 | 5,185 |
COc1c[nH]c(C(=O)N[C@H]2C[C@H](c3cccc(Cl)c3)C2)cc1=O | 5,186 |
O=C(Nc1ccc(F)cc1F)c1cccn1-c1ncc(C(F)(F)F)cc1Cl | 5,187 |
O=C(NCc1cccc(Cl)c1)Nc1ccc(F)c(Cl)c1 | 5,188 |
CCC(C)C(C)NCCC(=O)N1CCCC1 | 5,189 |
COC(=O)c1ccccc1NS(=O)(=O)NC1CC1 | 5,190 |
O=C(CN1CCN(S(=O)(=O)C=Cc2ccccc2)CC1)NC(=O)NCc1ccccc1 | 5,191 |
COCC(C)Nc1cc(OC)ccc1[N+](=O)[O-] | 5,192 |
CCOCC1(C#N)CCC(C)(C)C1=O | 5,193 |
Oc1ccc2[nH]c(CN3CCC(Cc4ccccc4F)CC3)nc2c1 | 5,194 |
CCOc1ccc(NC(=O)c2ccc(Nc3ccccc3C#N)nc2)cc1 | 5,195 |
COc1cc(N2CCN(C(=O)Cc3ccccc3Br)CC2=O)ccn1 | 5,196 |
CN(C(=O)c1cc(O)nn1C)C(CO)c1ccccc1 | 5,197 |
Cc1nc(Nc2cccc(Cl)c2C)cc(C(=O)Nc2ccccc2)n1 | 5,198 |
O=C(O)c1cc(OCC(O)C(F)(F)F)ccc1Br | 5,199 |
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