smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
O=C(O)c1cncc(CN2CCc3c(F)ccc(F)c3C2)c1 | 5,200 |
Cc1noc(C)c1CN1C(=O)C(C)Oc2ccc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)cc21 | 5,201 |
Cc1noc(C)c1CCC(=O)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1 | 5,202 |
C=CCOc1ccccc1CNC(=O)C(C)CN | 5,203 |
C=CCC1CCC(C(=O)OC)N1C(=O)OC(C)(C)C | 5,204 |
Cc1cccc(NC(=O)CSC2=NC3(CCCC3)N=C2c2cccs2)c1 | 5,205 |
CC(NC(=O)N1CCCC2CCCC21)c1cccc(N2CCCC2=O)c1 | 5,206 |
NCCC1(c2cccc3c2CCC3)CC1 | 5,207 |
CCOc1cc(O)c(C(=O)Cl)cc1Cl | 5,208 |
Cc1cc(NCc2cc(Cl)c3c(c2)OCCO3)c(C#N)cn1 | 5,209 |
CN(C)C1CC(NC(=O)c2ccc3c(c2)OCCCO3)C1(C)C | 5,210 |
OC1(c2ccc(Cl)cc2)CCN(Cc2ccc(F)cc2)CC1 | 5,211 |
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=NN1[C@@H]2C(=O)c1ccccc1 | 5,212 |
O=C(C1CC1)N1CCN(c2nnc(-c3ccccc3)o2)CC1 | 5,213 |
C[C@@H]1CCC[C@H](C(=O)O)N1CC(=O)NCc1ccc(F)cc1 | 5,214 |
CCOc1cc(OC)c(C#N)cc1C(=O)Cl | 5,215 |
COc1ccc(CS(C)(=O)=O)cc1NC1CCN(C)C1=O | 5,216 |
CC(Cc1ccc(C(F)(F)F)cc1)NC(=O)N[C@H]1CCOC1=O | 5,217 |
Cc1ccc(C2CSCCN2C(=O)NC2CCC(=O)N(C)C2)cc1 | 5,218 |
CCCCN(C)C1CCN(C(=S)Nc2ccc(C)c(Cl)c2)CC1 | 5,219 |
CC(C)(C)OC(=O)NN1CC(C(=O)O)C1 | 5,220 |
CC(C)C(=O)C(C#N)c1ccc(Cl)cc1 | 5,221 |
CCC(CC)N(C1CC1)S(=O)(=O)c1ncccc1Cl | 5,222 |
CCc1cc(NS(=O)(=O)c2ccc(OC)cc2)ccc1OC | 5,223 |
O=C(Nc1ccc(F)c(F)c1)c1ccoc1 | 5,224 |
Cc1csc(-n2nc(C)c(CC(=O)Nc3ccc(F)cc3)c2O)n1 | 5,225 |
CCC(O)(CC)c1cc(OC)ccc1Br | 5,226 |
CCC(CC)N(C)c1ccc(N)c(C(C)=O)c1 | 5,227 |
Cc1ccc(NC(=O)CC2Oc3ccccc3N(C)C2=O)cc1Cl | 5,228 |
CC1CN(Cc2ccc(C(=O)O)cc2Br)CCS1 | 5,229 |
CC(c1ccccc1)N1CC(C(=O)OCC(=O)c2ccc(OC(=O)c3cccs3)cc2)CC1=O | 5,230 |
Nc1ccc(F)c(-c2ncc[nH]2)c1F | 5,231 |
CCCC(NC(=O)c1ccnc(Cl)c1)c1nnn[nH]1 | 5,232 |
COc1ccc(N2CC(NC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1OC | 5,233 |
Cc1c(-c2nc(-c3ccnc(N(C)C)c3)no2)nnn1-c1ccc(F)cc1 | 5,234 |
CCn1c(C)c(C(=O)CSc2nc(=O)cc[nH]2)c2ccccc21 | 5,235 |
CCCCCN(C)C(CN)c1ccccc1F | 5,236 |
CC(O)CONC(=O)c1[nH]c2ccc(Br)cc2c1Cl | 5,237 |
CC(C(=O)NC1CCCC1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 | 5,238 |
CCCn1nc(C)cc1NC(=O)c1cccc(CN2CCCC2C)c1 | 5,239 |
CCN(CC)c1ccc(C=NNc2ncnc3sc(C)c(C)c23)cc1 | 5,240 |
O=C(Cn1cc(I)cn1)c1ccccc1Br | 5,241 |
COCCN1CCC(CN(CC2CCCO2)C(=O)c2ncoc2C)CC1 | 5,242 |
CCCC(C)(N)C(=O)Nc1cccc(C(=O)NCc2ccccc2)c1 | 5,243 |
CCc1ccc(NC(=O)Cn2nnnc2-c2ccccc2NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 | 5,244 |
Cc1c(CN2CCC3(CC2)C(=O)N(CC(C)C)C(=O)N3C)cnn1C | 5,245 |
CSc1cc([N+](=O)[O-])cc(C#N)c1C(F)(F)F | 5,246 |
CC1CN(C(=O)n2ccnc2)CCS1 | 5,247 |
COc1cccc(NC(=O)C(c2ccccc2)N2CCC(C(=O)Nc3ccccc3)CC2)c1 | 5,248 |
CCc1ccc(S(=O)(=O)NCCn2c(=O)c(=O)[nH]c3cc(F)ccc32)cc1 | 5,249 |
O=C(C(Br)Cc1cc(Br)ccc1Br)C1CC1 | 5,250 |
CC1CCC(C(C)(O)c2cccc(F)c2)CC1 | 5,251 |
COCCn1nc(Br)c2cc([N+](=O)[O-])ccc21 | 5,252 |
CC(C)CCN1CC(CN)OC(C)(C)C1 | 5,253 |
CC(CCO)CCN=C1NCCCCN1 | 5,254 |
O=C(CN1CCCCc2c(Cl)cccc21)Nc1cnccn1 | 5,255 |
CC1CN(CC(C)(C)C(=O)O)C(C)(C)C1 | 5,256 |
CC(C)Oc1ccc(CNCCC(c2ccc(F)cc2)c2ccc(Cl)cc2)cc1 | 5,257 |
NC[C@@H]1C[C@H]2C[C@@H]1CC2(F)F | 5,258 |
CCOc1ccccc1NC(=O)CCN1CCSCC1 | 5,259 |
CC(=O)N1CC[C@@H](NC(=O)c2cc(C)c(C)c(S(N)(=O)=O)c2)[C@H](O)C1 | 5,260 |
C=C(C)CN(CC)C(=O)Nc1ccc(F)cn1 | 5,261 |
CC(C)CC1C(=O)NCCN1C(=O)c1cnc2ccccc2c1 | 5,262 |
CCCC1(C)CCCN1 | 5,263 |
Cc1ccc(-c2nnc(SCC(=O)N3N=C(c4cccs4)CC3c3cccs3)n2C)cc1 | 5,264 |
O=C(C(Cl)c1ccc(Br)c(F)c1)N1CCOCC1 | 5,265 |
COc1cncc(NCC(C)C(=O)O)n1 | 5,266 |
CC1=NN(C(=O)c2ccncc2)C(O)(C(F)(F)F)C1 | 5,267 |
Cc1cc(C(=O)NNC(=O)CCC(=O)N2CCN(c3ccccc3)CC2)ccc1[N+](=O)[O-] | 5,268 |
O=C(NCC(=O)N1CCc2ccccc21)c1cc(Cl)cs1 | 5,269 |
CNC1CCCN(C(=O)c2c(Cl)c3ccccc3n2C)C1 | 5,270 |
Cn1cc(O[C@@H]2CCC[C@@H]2NC(=O)c2ncc(F)cc2F)cn1 | 5,271 |
Cc1ccc(-c2ccc(=O)n(CCC(=O)N3CCN(c4ccccc4)CC3)n2)cc1C | 5,272 |
CCC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)[C@H]1C[C@@H](C(=O)O)C1 | 5,273 |
COc1ccc(OC)c(/C=N/NC(=O)CCc2ccc(O)c(O)c2)c1 | 5,274 |
COC(=O)C1(C2(O)CCCOC2)CC(OC)C1 | 5,275 |
Cc1c(C(=O)N2CCCN(S(C)(=O)=O)CC2)oc2ccccc12 | 5,276 |
Cc1cc(C(F)F)c(C(F)(F)F)cc1C(O)C(=O)O | 5,277 |
CNC(=O)N1CCCC1c1cc(C)ccc1C | 5,278 |
COc1cc(NC(=O)COC(C)C)ccc1N | 5,279 |
CC1CCCCN1c1ccc2cc([N+](=O)[O-])ccc2n1 | 5,280 |
Cc1ccc(CNC(=O)c2nnn(C3CCNCC3)c2C)c(OC2CCOC2)c1 | 5,281 |
Cc1cccc(NS(=O)(=O)c2cccc3c(S(=O)(=O)Nc4cccc(C)c4)cccc23)c1 | 5,282 |
CCc1nc(-c2cc(F)ccc2C)[nH]c(=O)c1I | 5,283 |
CC(C)c1n[nH]/c(=N\C(=O)CCc2nc3ccccc3n(C)c2=O)s1 | 5,284 |
Cc1ccc2nc(COCC(=O)Nc3ncc(Cc4ccccc4)s3)[nH]c2c1 | 5,285 |
CO[C@H]1c2ccccc2C[C@H]1NC(=O)C1CCCc2nccn21 | 5,286 |
O=C(N[C@]12CCC[C@H]1OCC2)c1coc2cc(O)ccc12 | 5,287 |
Nc1cc(C(F)(F)F)ccc1SCCC(F)(F)F | 5,288 |
CC1(C)CCC(CC(=O)NCc2nc(O)cc(O)n2)CC1 | 5,289 |
CN1CCN(c2nccc(C(=O)NC3CCCCCC3)n2)CC1 | 5,290 |
CC1CN(C2CCCCC2)CCC1O | 5,291 |
Cn1ccnc1C(NC(=O)CSc1ncccn1)c1ccccc1 | 5,292 |
Cc1n[nH]c(S(=O)(=O)N2CCCC2(C)C)c1CCl | 5,293 |
COc1ccc(S(=O)(=O)NCCCn2nc(-c3ccccc3)ccc2=O)cc1OC | 5,294 |
Fc1ccccc1CSc1nnc(Cc2ccccc2)n1/N=C\c1ccc(C(F)(F)F)cc1 | 5,295 |
CC(C)(CO)C1CCCN(Cc2ccccc2)C1 | 5,296 |
O=C(Nc1nnc(C2CCCC2)s1)c1ccco1 | 5,297 |
Cc1cc(Br)ccc1NC(=O)COC(=O)c1n[nH]c2ccccc12 | 5,298 |
CCc1ccccc1N1C(=O)CC(c2cc(OC)c(OC)cc2OC)C2=C1CCCC2=O | 5,299 |
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