smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
NS(=O)(=O)NCC1CCCN(C(=O)C2=CCCC2)C1 | 7,100 |
C[C@H](OCC(=O)N(C)Cc1cccs1)C(=O)O | 7,101 |
CCNC(=O)N1CCc2ccc(NC(=O)c3ccc(Cl)cn3)cc21 | 7,102 |
N#Cc1c(CO)ccc(C(F)F)c1C(F)(F)F | 7,103 |
CCN(CC)c1ccc(C(=O)N2CCCCC2CCC(=O)O)cc1 | 7,104 |
Cc1c(CC(=O)O)cc(CN)nc1C(F)F | 7,105 |
CCC(=O)Nc1cc(N)cc(F)c1 | 7,106 |
Nc1cc(CN2CCSC(c3ccccc3)C2)ccn1 | 7,107 |
CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCc4cccc(Cl)c4)CC3)cc2)CC1 | 7,108 |
CCc1ccc(S(=O)(=O)c2cnc(N3CCN(c4cccc(Cl)c4)CC3)nc2N)cc1 | 7,109 |
O=C(Cn1nnc(-c2cccc(F)c2)n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | 7,110 |
Cc1ccc(NC(=O)Cn2cncc(-c3nc(-c4ccccc4)cs3)c2=O)cc1F | 7,111 |
C[C@@H](CO)NC(=O)c1cccc2[nH]c(CO)nc12 | 7,112 |
CCCc1cc(C(=O)NC(C)C2CCN(CC(F)(F)F)CC2)no1 | 7,113 |
CC1CCCNC1C(=O)NCC(F)F | 7,114 |
S=C(NCc1ccco1)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 | 7,115 |
CC(=O)c1ccccc1NC(=O)CSc1nnc2cc(C)c3ccccc3n12 | 7,116 |
CCOC(OCC)c1ccccc1SC | 7,117 |
Cc1cnc(C)c(N2CCNCC2(C)C)n1 | 7,118 |
O=C(O)CC1(CN2CCCCCC2)CC1 | 7,119 |
CCOC(=O)C(O)c1nc(C2CC2)cs1 | 7,120 |
CC1CN(C(=O)c2ccncc2Br)CCS1(=O)=O | 7,121 |
Cc1nn(Cc2ccccc2)c(Cl)c1C=CC(=O)OCC(=O)N1CCCC1=O | 7,122 |
Cc1cccc(C(=O)NOCC(F)(F)F)c1N | 7,123 |
CC(C)c1nnc(S)n1C(C)C1CCCC1 | 7,124 |
CN1C(=O)/C(=C\c2ccc(N3CCCC3)cc2)C(=O)N(c2ccccc2)C1=O | 7,125 |
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)C2c2cccnc2)cc1C(C)C | 7,126 |
CNC(=O)[C@@H]1C[C@H](n2cc(C(C)(C)NC(=O)c3cccc(F)c3F)nn2)CN1 | 7,127 |
O=C(NC1CSC1)C1CCCN1 | 7,128 |
O=C(O)CN(C(=O)c1cc2cccc(Cl)c2o1)C1CCC1 | 7,129 |
COC1(C(=O)N2CCC(c3ccccc3C)C2)CCNCC1 | 7,130 |
COc1cccc2cc(C(C)NC(=O)NCC3CCN(C)CC3)oc12 | 7,131 |
CC(C)[C@H](NC(=O)C(CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(C)(C)C)C(=O)O | 7,132 |
Cc1nc2n(n1)CC(NCc1cc3n(n1)CCCO3)CC2 | 7,133 |
COc1cccc(CN2CCN(C(=O)N3CCCC3)CC2)n1 | 7,134 |
C[C@@H](O)CCc1ccc(F)cn1 | 7,135 |
O=C(c1ccco1)N1CCN(c2nc(C3CC3)nc3c2cnn3-c2ccccc2)CC1 | 7,136 |
CCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)C2c2ccccc2OC(C)C)c1 | 7,137 |
Cc1cc(NC(=O)c2ccco2)sc1C(=O)NC1CC2CCC(C1)N2 | 7,138 |
Cc1cc(C)c(CO)c(C)c1/C=N/Nc1ccc([N+](=O)[O-])cc1 | 7,139 |
CO[C@H]1CN(Cc2cc3ccccc3[nH]2)CCCCc2ccccc2OC[C@@H](O)[C@H]1O | 7,140 |
Cc1ccc(NCc2nccnc2C)cc1N1CCOC1=O | 7,141 |
O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC(=O)NC1CCCC1 | 7,142 |
CCOC(c1noc(CC(C)(C)N)n1)C1CC1 | 7,143 |
CC1CN(C(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)CC(C)O1 | 7,144 |
Cc1n[nH]c(C)c1C1CCCN1C(=O)NC1CCCC(C(F)(F)F)C1 | 7,145 |
CC(=O)N(CC1CCCN1CCCn1ccnc1C)C1CC1 | 7,146 |
Cc1nc([C@@H]2CCCN2C(=O)c2cnc(N(C)C)cn2)n[nH]1 | 7,147 |
Cc1cccc(N/C=C(/C#N)C(=O)N2CCC(Cc3ccccc3)CC2)c1 | 7,148 |
CCOC(=O)c1cc(NC(=O)C(C)c2ccccc2)[nH]n1 | 7,149 |
CC(=O)N1CCN(Cc2cc(=O)c3cc(C)ccc3[nH]2)CC(O)C1 | 7,150 |
Cc1ccccc1C(=O)NC(C)(C)c1ccccc1 | 7,151 |
CC(C)C1c2[nH]c3ccccc3c2CCN1C(=O)Cn1cnnn1 | 7,152 |
Cn1nccc1C1CCN(C(=O)Nc2nc(C(C)(C)C)ns2)CC1 | 7,153 |
COc1ccccc1CCNc1nc(C)cc(C(=O)NC2CCCC2)n1 | 7,154 |
c1ccc(Nc2cncc(C3CCCN(Cc4ncc[nH]4)C3)n2)nc1 | 7,155 |
COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1 | 7,156 |
O=C(CNc1cccc(C(F)(F)F)c1)N1CCN(c2cccc(Cl)c2)CC1 | 7,157 |
O=C(O)c1cncnc1NC1CCOC1 | 7,158 |
Nc1ccc(CN2CCCC(c3ccc(F)c(F)c3)C2)cn1 | 7,159 |
CC1(C)Cc2cccc(C(=O)NC3CCc4ncccc4C3)c2O1 | 7,160 |
Cc1nc(C)c(C(=O)N2CCCC(c3nc4ccccc4o3)C2)s1 | 7,161 |
Cc1ccc(CN(C)CC(=O)NC2CCN(Cc3ccncc3)CC2)cc1 | 7,162 |
CC1(CNc2cc(C(=O)O)ccc2N)CCCO1 | 7,163 |
O=C(COc1ccccc1)NCC(c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 | 7,164 |
COc1ccccc1CNc1cc(Nc2cc(Cl)ccc2Cl)ncn1 | 7,165 |
Cc1ccc(Cn2c(=O)c3nc(C(=O)Nc4ccc(C)c(F)c4)nn3c3ccc(C)cc32)cc1 | 7,166 |
NC1CN(C(=O)c2cc(F)ccc2O)C1 | 7,167 |
COCCn1cc(-c2cc(F)cc(Cn3ccnc3)c2)cn1 | 7,168 |
CCOC(=O)C1=NOC2C(=O)N(c3ccc(Br)cc3)C(=O)C12 | 7,169 |
O=c1cc(CN2CCc3ccccc3C2)oc(CN2CCN(CC(F)(F)F)CC2)c1O | 7,170 |
CCCCCc1nnc(NC(=O)CC(C)NC(C)=O)s1 | 7,171 |
C1CCCC(Nc2nc(C3CC3)ns2)CC1 | 7,172 |
Cc1cccc(Nc2nc(C(=O)O)cs2)n1 | 7,173 |
CCCc1noc2nc(C3CC3)cc(C(=O)N3CC(CN)C(C)CC3C)c12 | 7,174 |
Cc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(F)cc3)CC2)cc1 | 7,175 |
COc1cccc([I+]c2c(C)cc(C)cc2C)c1 | 7,176 |
N#Cc1cc(I)c([N+](=O)[O-])cc1CCl | 7,177 |
Cn1nccc1S(=O)(=O)NC1CCNC1(C)C | 7,178 |
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNC(=O)c1ccc(C(C)(C)C)cc1 | 7,179 |
CC1(C)C[C@@H]1C(=O)NS(=O)(=O)c1cnc(C2OCCO2)s1 | 7,180 |
Cn1nnc2c1C(C(=O)N1CCCC(c3ncccn3)C1)CCC2 | 7,181 |
CN(Cc1cccc(Cl)n1)CC(C)(C)CN | 7,182 |
CC[C@H](CC(=O)N1CC(=O)N(C)CC1C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | 7,183 |
Cc1ccc(NC(=O)Cn2cc(Br)cc(C)c2=O)cc1Cl | 7,184 |
Cc1ccc(C(=O)C(C)(C)N(C)C)c(C)c1 | 7,185 |
CCC(CC)C(=O)Nc1nonc1-c1ccc(Br)cc1 | 7,186 |
COC(=O)c1cc(I)cc(F)c1C(F)F | 7,187 |
O=C(NCC(c1ccco1)S(=O)(=O)c1ccc(F)cc1)C1CCCCC1 | 7,188 |
FC(F)n1ccnc1COc1ccc(-c2cscn2)cc1 | 7,189 |
CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2Br)sc2c1CCCC2 | 7,190 |
CC1(C)CC(NC(=O)c2cc(=O)[nH]c(C3CC3)n2)CCO1 | 7,191 |
Cc1ccc(CN(CCc2ccccc2)C(=O)C(C)C(C)N)s1 | 7,192 |
CC1CN(C(=O)C2=CCOCC2)CC2(CCC2)O1 | 7,193 |
CC#CCNC(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1 | 7,194 |
Cc1[nH]c2ccccc2c1C(=O)N1CCC(N2CCCS2(=O)=O)CC1 | 7,195 |
CCCN(CCC)c1ccnc(Nc2cc(C)cc(C)c2)n1 | 7,196 |
Cc1cc(CC(=O)O)c(C=O)c(OC(F)F)c1 | 7,197 |
CC(C)(C)OC(=O)N1Cc2n[nH]c(-c3ccc(F)cc3)c2C1 | 7,198 |
O=S(=O)(Nc1ccc2[nH]ccc2c1)c1ccc2c(c1)OCCO2 | 7,199 |
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