smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCCOc1ccc(CNC)cn1 | 10,100 |
CCOCCCNC(=O)c1nc(Cn2nc(-c3ccc(F)cc3)ccc2=O)no1 | 10,101 |
COc1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)OCC(=O)c5cccc([N+](=O)[O-])c5)cc4C3=O)cc2)cc1 | 10,102 |
CCCCNC(=O)CS(=O)c1ccc(N)cc1F | 10,103 |
CCNC(=NN)N1CCOCC1(C)C | 10,104 |
C#CC(CCC)N1CCC(=O)CC1 | 10,105 |
Nc1ccc(Br)cc1C(O)c1cccc(F)c1F | 10,106 |
O=C1CSCN1CC(=O)N1CCc2ccccc2C1 | 10,107 |
COC(=O)C(C)CN(C)C(=O)C1CCNCC1 | 10,108 |
Cc1cnccc1C(=O)NC(c1ccccc1)C1(CO)CC=CC1 | 10,109 |
Cc1[nH]c2ccccc2c1CC(=O)NC1CCN(c2ccn(C)n2)C1=O | 10,110 |
COc1nsc(C(=O)N2CC(=O)N(C)CC2C)c1Br | 10,111 |
O=C(Cc1cncs1)N1CC(c2cnc3ccccc3n2)C1 | 10,112 |
CCNC(c1ccsc1)c1cncc(OCC)c1 | 10,113 |
CC(C)C1CC2(C1)OCC(CN)O2 | 10,114 |
O=C(CCc1ccncn1)NC1CCSCC1 | 10,115 |
CN(C(=O)CN1CCN(Cc2ccsc2)CC1)c1ccccc1C(=O)NCc1ccco1 | 10,116 |
COc1ccc(-c2oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3c2CC(=O)O)cc1 | 10,117 |
Cn1c(C(=O)NC[C@H]2CC[C@@H](CO)O2)c(Cl)c2ccccc21 | 10,118 |
Cc1c(NC(=O)C2CCNC2)cccc1C(=O)N1CCCC1 | 10,119 |
O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1snc2ccc(Cl)cc12 | 10,120 |
CCn1cnnc1NC(=O)[C@@H]1CCCO[C@H]1c1ccnn1C | 10,121 |
COc1cc(Br)cc(CCC(=O)O)c1OC | 10,122 |
Cc1nc2cc(F)ccc2cc1C(=O)NC(CC(C)C)c1nnn[nH]1 | 10,123 |
Cn1cnc([C@@H]2CN(C(=O)c3nc4c(s3)CCC4)C[C@H]2C(=O)NC2CC2)c1 | 10,124 |
COc1ccc([C@@H]2[C@@H]([N+](=O)[O-])[C@H]3C=Cc4ccccc4N3[C@H]2C(=O)c2ccc(Cl)cc2)cc1OC | 10,125 |
Cc1nc(SCCO)cc2n[nH]c(=O)n12 | 10,126 |
CCC(Oc1cccc(C)c1)C(=O)Nc1cccc(CSCC(=O)O)c1 | 10,127 |
CCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1 | 10,128 |
CC1(CSc2ccccc2C(=O)NCCc2c[nH]c3ccccc23)NC(=O)NC1=O | 10,129 |
CCOc1ncccc1NC(=O)N1CCN(C(C)=O)CC1 | 10,130 |
CCOC(=O)c1c[nH]nc1-c1ccc([N+](=O)[O-])cc1 | 10,131 |
O=C(CCc1cccc(O)c1)N1CCCc2cc(F)ccc21 | 10,132 |
O=C(Cc1csc(-c2cccnc2)n1)N[C@@H]1CCCC[C@H]1F | 10,133 |
O=C(Cc1ccc(O)c(F)c1)N1CCCC1c1ccncc1 | 10,134 |
CC1CN(c2ccccc2CNC2CCN(S(=O)(=O)C3CC3)CC2)CCO1 | 10,135 |
O=C(ON1C(=O)c2ccccc2C1=O)c1ocnc1C(F)F | 10,136 |
Cc1cc(F)cc(C(Br)Cc2ccncc2Cl)c1 | 10,137 |
COc1cc(C(C)OC(=O)NCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)c([N+](=O)[O-])cc1OCCCC(=O)NCC(C(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)S(=O)(=O)O | 10,138 |
CN1C(=O)CC(C(=O)N2CCOC(C#N)C2)C1c1cccc(Cl)c1 | 10,139 |
O=C(CSc1nnc(-c2ccco2)o1)NC1CCCCC1 | 10,140 |
Cc1ccc(C=CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1Cl | 10,141 |
Cc1cn(-c2ccc(F)cc2)nc1C(=O)N(C)CCCC(=O)O | 10,142 |
N#Cc1ccc(C(=O)NC[C@@H]2CCO[C@H]2c2ccccc2)nc1 | 10,143 |
COc1cc(C2C(c3ccc(Cl)c(Cl)c3)=C(O)C(=O)N2c2ccc(C(C)(C)C)cc2)cc([N+](=O)[O-])c1O | 10,144 |
CCN(Cc1nnc(NN)s1)c1ccc(F)cc1 | 10,145 |
Cn1c(CNCC2CCN(C3CC3)C2)nc2ccccc21 | 10,146 |
O=C(NN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])c(Cl)c1)c1ccccc1I | 10,147 |
O=C(c1ccc2c(c1)OCCO2)C1CCN(Cn2c(=S)oc3ccccc32)CC1 | 10,148 |
COc1ccc(OCCNCC(=O)NCc2ccco2)cc1 | 10,149 |
COCCS(=O)(=O)c1ccc(C(=O)Nc2nc(C)ncc2C)cc1 | 10,150 |
NCCNC(=O)C1CCCN(C(=O)NCC2CCCSC2)C1 | 10,151 |
Cc1nnc(NC(=O)C2CCn3ccnc3C2)n1C | 10,152 |
CCN(CC)c1ccc(C2C(C(=O)c3ccc4c(c3)CCCO4)=C(O)C(=O)N2Cc2ccncc2)cc1 | 10,153 |
Cc1cccc(CNc2ccc(C(=O)Nc3ccccc3C#N)nc2)c1 | 10,154 |
CC(O)(CNC(=O)C1c2ccccc2Oc2ccccc21)C1CC1 | 10,155 |
Cc1nc(S)sc1CC(=O)NC1CCCCCC1C(N)=O | 10,156 |
O=C(COc1ccc(Cl)cc1Cl)Nc1cc2c(cc1Cl)NC(=O)CO2 | 10,157 |
CCOC(=O)c1ccc(N2C(=O)C(O)=C(c3ccc(OC)c(OC)c3)C2c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1 | 10,158 |
COCCc1nc2scc(C(=O)O)c2c(=O)n1CC(=O)Nc1ccc(OC)cc1[N+](=O)[O-] | 10,159 |
CC(=O)Nc1ccc(CC(=O)N2CCCC2c2nc3ccccc3s2)cc1 | 10,160 |
CC(C)N1CCCC(C(=O)NCC2COCCN2C)C1 | 10,161 |
O=C(O)C[C@H]1CN(Cc2cccc(OCCO)c2)C[C@H]1c1c[nH]nn1 | 10,162 |
CCCCCCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(Br)cc1 | 10,163 |
CCC(C)NC(=O)NC(=O)c1ccco1 | 10,164 |
Cc1ccc2nc(NC3=NCN(CCO)CN3)nc(C)c2c1 | 10,165 |
OC(CCc1ccsc1)Cc1cccnc1 | 10,166 |
CCCCC(C)Nc1ccc(N)c(C#N)c1 | 10,167 |
COC(=O)c1cc(NC(=O)c2cc(-c3cccs3)on2)cc(C(=O)OC)c1 | 10,168 |
CCSc1nc(NNC(=O)c2ccc(OC)cc2)c2c3c(sc2n1)COC(C)(CC)C3 | 10,169 |
Cn1cc(C2CC2C(=O)N2CCc3cc(C(=O)O)ccc32)cn1 | 10,170 |
CC(C)[C@H](NC(=O)CCCCCn1cccc1)c1nc2ccccc2n1C | 10,171 |
C[C@H](C(=O)NC1CCN(S(=O)(=O)C(C)(C)C)CC1)N(C)C | 10,172 |
CC(C)NC(=O)CCN1CCC(CO)CC1 | 10,173 |
S=C(NC1CC1)N1CCC(n2nnc(-c3cccs3)n2)CC1 | 10,174 |
O=C(C1CCc2cc(F)ccc21)N1CCCCC1Cc1nn[nH]n1 | 10,175 |
COc1ccc(C2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccc(C(F)(F)F)c2)cc1 | 10,176 |
NCC1(CNc2ncc(Cl)cn2)CCCCC1 | 10,177 |
O=C(c1ccoc1)N1CCC(n2c(-c3cccs3)nc3cccnc32)C1 | 10,178 |
CN(C)c1ccc(C=Nc2ccc(C(=O)O)cc2Cl)cc1 | 10,179 |
O=C(O)c1ccn(CCCC2CCCO2)c1 | 10,180 |
Cc1ccc(CN(C(=O)Cc2ccc(O)cn2)C2CC2)o1 | 10,181 |
CCCN1CCC[C@H]1CNC(=O)c1cccc(=O)[nH]1 | 10,182 |
CCCC(CSC1CCOCC1)NCC | 10,183 |
COc1ccc(CNC(=N)NS(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1 | 10,184 |
CCOc1ccc(N2C(=O)C(Nc3ccc(C)cc3)=C(c3ccccc3OC)C2=O)cc1 | 10,185 |
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(c3ccccc3)c3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 | 10,186 |
CCOc1cc(/C=C2/SC(=S)N(c3ccc(OC)c(Cl)c3)C2=O)cc(I)c1OCc1ccc(Cl)cc1 | 10,187 |
CCOc1cc(C(=O)N2CC(N3C(=O)CNC3=O)C2)cc(OCC)c1OCC | 10,188 |
O=C(Nc1cccc(C(F)(F)F)c1)C1CC1C(=O)Nc1ccc(F)c(F)c1 | 10,189 |
CCCNC1(c2nccs2)CCCOC1 | 10,190 |
CS(=O)(=O)NCCNc1nncs1 | 10,191 |
O=C(Nc1cccc(Br)n1)c1csc(I)c1 | 10,192 |
Nc1nonc1C(=O)NCCNC(=O)C12CC3CC(CC(C3)C1)C2 | 10,193 |
COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CCCc1cccs1)CC3 | 10,194 |
Nc1ccsc1C(=O)OCc1c(Cl)cccc1Cl | 10,195 |
CC[C@@H]1OCC[C@H]1NC(=O)N1CCC(c2noc3cc(F)ccc23)CC1 | 10,196 |
CC(C)[C@H](N)C(=O)Nc1ccc(C(=O)N(C)C2CCCN(C)C2)cc1 | 10,197 |
CCCOc1cccc(CCNC(=O)C2CCN(OC)CC2)c1 | 10,198 |
CC1(C)CN(C(=O)c2ccnc(CN)c2)CCN1Cc1ccccc1 | 10,199 |
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