smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
COc1ccc(N(C)C(=O)C(C(C)C)S(=O)(=O)C2CCCCC2)cn1 | 9,200 |
COC(=O)C1(NC(=O)c2cc3c(F)cccc3s2)CCCCC1 | 9,201 |
Cc1ccnc(NC(=O)N2CC(=O)N(C)C2c2ccccc2)n1 | 9,202 |
O=C1C=C(N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(Cl)cc1 | 9,203 |
Cn1ncnc1C1CCC(C(=O)O)C1 | 9,204 |
CC[C@H](O)C1CCc2ccccc21 | 9,205 |
O=C(Nc1cc2c(cc1C(=O)c1ccccc1F)OCCO2)c1cccs1 | 9,206 |
Cc1nn(C)cc1C1CCCN1C(=O)c1ccnc(-c2ccco2)c1 | 9,207 |
C(=C1CCCNC1)C1CCCCC1 | 9,208 |
CC(C)OCCCNCC1CC2C=CC1C2 | 9,209 |
COC1CN(C(=O)c2ccc3[nH]c(=O)n(CCN(C)C)c3c2)CCO1 | 9,210 |
Cc1cnc(SCC(C)C#N)[nH]c1=O | 9,211 |
NCc1cc(C(=O)NC2CCN(C3CC3)C2)ccn1 | 9,212 |
CCOC(=O)c1nn(Cc2cccc(OC)c2)c2c1CN(C(=O)CCc1ccccn1)CC2 | 9,213 |
COc1cc(I)c(S)cc1F | 9,214 |
COc1ccccc1S(=O)(=O)NNC(=O)c1ccccn1 | 9,215 |
CCOc1c(C(F)F)ccc(C=O)c1Cl | 9,216 |
CNC(=O)c1ccc(NC(=O)c2cc3c(C)cc(C)cc3[nH]2)cc1 | 9,217 |
CC(=O)c1ccc(NC(=O)C2CC2C(=O)Nc2cccc(C#N)c2)cc1 | 9,218 |
COc1cccc(-n2cc(C(=O)NCCCN3CCc4ccccc4C3)c3ccccc3c2=O)c1 | 9,219 |
CCOC(=O)Cc1c(F)ccc(C(F)(F)F)c1OC(F)F | 9,220 |
Cc1c(S(=O)(=O)Cl)ccc(OC(F)F)c1Br | 9,221 |
CCc1ccc(SC)c(F)c1C(F)(F)F | 9,222 |
CCc1ccc(NC(=S)Nc2ccc(C)cc2O)cc1 | 9,223 |
FC(F)(CNc1ncns1)C1CCC1 | 9,224 |
CC(NCCN1CCOCC1=O)c1ccc2c(c1)OCCCO2 | 9,225 |
CCN(CCC(=O)O)c1cccc(C(F)(F)F)n1 | 9,226 |
COCCN1C(=O)N(Cc2ccccc2)[C@@H]2[C@H](c3cncnc3)CC[C@@H]21 | 9,227 |
COc1ccc(CNC(C)C(=O)Nc2cc(Cl)ccc2Cl)cc1OC | 9,228 |
Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(Br)s3)nc2c1 | 9,229 |
CC(C1CC1)N(C)C(=O)c1cccc(O)c1 | 9,230 |
CCOC(=O)NCCC(O)C(F)(F)F | 9,231 |
CC(=O)NCCCS(=O)(=O)c1ccc(C(C)C)cc1 | 9,232 |
CC1CN(C(=O)c2c[nH]c(C#N)c2)CC(C)S1=O | 9,233 |
CC(C)C(C)NC(=O)c1cccc2cc[nH]c12 | 9,234 |
CN(Cc1csc(CN2CCOCC2)n1)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 | 9,235 |
CCOc1ccc(C(=O)Nc2ccc(F)c(F)c2F)cc1OC | 9,236 |
Cc1ccc(CNC(=O)C2CCC3(C2)N=N3)c(C)c1 | 9,237 |
COc1ccc(NC(=O)CCCc2nc(C)no2)cc1N | 9,238 |
CC(C#N)NC1CCC1C | 9,239 |
CCC1CCCCC1NCCCC(F)(F)F | 9,240 |
Cc1csc(CNCCC(C)O)n1 | 9,241 |
O=C(CC1CCCN1)NCc1ccc(Oc2ccccc2)nc1 | 9,242 |
O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CCCC3)Nc1ccc(Cl)cc1 | 9,243 |
CCn1c(SCC(=O)c2cccnc2C)nnc1-c1ccco1 | 9,244 |
CC(Cn1cncn1)C(=O)N1C[C@@H](C)O[C@@H](C)C1 | 9,245 |
C[C@]12CCC(=O)C=C1CCCC2=O | 9,246 |
CC1(N2CCCC2)CCN(C(=O)CCN2CCC(F)C2)CC1 | 9,247 |
CNC1CCCN(C(=O)c2sccc2S(=O)(=O)N2CCCC2)C1 | 9,248 |
Cn1cnc(S(=O)(=O)N2CCCC(Cc3nccnc3N)C2)c1 | 9,249 |
CC(N)CSc1nccc(O)n1 | 9,250 |
COCC(c1ccc(Cl)cc1)N(C)CC(C)(C)N | 9,251 |
O=C(NN=Cc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 | 9,252 |
O=C(CCc1ccccc1)N1CCn2c(nnc2C2CCCN(Cc3ccncc3)C2)C1 | 9,253 |
Cc1nn(C)c2sc(C(=O)N3CCC(c4ncc5n4CCCC5)CC3)cc12 | 9,254 |
Cc1cc(NC2CCCC2)nc(Nc2ccccc2C(F)(F)F)n1 | 9,255 |
O=C(Cc1ccn(-c2ccccc2)n1)N1Cc2ncccc2N2CCC[C@H]2C1 | 9,256 |
C1CCC(CNCCN2CCCC2)CC1 | 9,257 |
COCCn1c(CCCl)nc2ccc(C#N)cc21 | 9,258 |
CN(C(=O)c1ccco1)c1ccc2c(c1)nc1n2CCOC1 | 9,259 |
CC(C)c1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 | 9,260 |
COc1c(C2CCCN2Cc2cnc(C)s2)c(C)nn1C | 9,261 |
Cc1cnc(CNC(=O)c2cnc(N3CCCC3)nc2)cn1 | 9,262 |
CCC(C)NC(=O)Cn1c(-c2cccnc2)nc2scc(C(=O)O)c2c1=O | 9,263 |
COc1ccc(N2CCN(C(=O)Nc3cc(C)on3)CC2)cc1Cl | 9,264 |
COc1ccc(NC(=O)CS(=O)CCCOc2ccc(OC)cc2)cc1 | 9,265 |
CCC(CC)C(=O)N1CCN(S(=O)(=O)c2ccc3ncoc3c2)CC1 | 9,266 |
CN1CCN(C(=O)C2(CO)CCC2)CCC1=O | 9,267 |
Cc1n[nH]c(C(=O)NC2(CO)CCC(C)CC2)n1 | 9,268 |
CC[C@H]1CC[C@H](C(=O)Nc2ncc(C)[nH]2)CC1 | 9,269 |
N#C/C(=C\c1ccccc1F)C(=O)NCc1ccccn1 | 9,270 |
CC(=O)N(CCNC(=O)c1ccc(F)c(F)c1)c1ccccc1Br | 9,271 |
CNC(C)C(=O)CCc1ccc2c(c1)CCO2 | 9,272 |
CCOCCOC(=O)c1ccc(NC2=C(Sc3ccccc3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1 | 9,273 |
COC(=O)c1cccc(Cc2cnc(NC(=O)CSC)s2)c1 | 9,274 |
C=CCSc1nnc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)s1 | 9,275 |
CCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C(=O)c1ccc(OC)cc1 | 9,276 |
O=C(Nc1nncs1)C1CCN(C(=O)C2Cc3ccccc32)CC1 | 9,277 |
O=Cc1c(Cl)cc(CBr)nc1C(F)F | 9,278 |
CCC(CC#N)N1CCOCC1(C)C | 9,279 |
O=C(O)c1ccc(NC(=O)c2cc3ccccc3c(=O)o2)cc1 | 9,280 |
CSCC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C(=O)c2cccnc2)CC[C@H]2CC=C(CCn3cc(nn3)CNC1=O)C2(C)C | 9,281 |
CCOc1ccc(C2C(C(=O)c3ccc(Cl)c(Cl)c3)=C(O)C(=O)N2c2ccc(C)cc2C)cc1OC | 9,282 |
CNCC(C(C)C)N1CCCCCCC1 | 9,283 |
CCC(C)C(C(=O)N1CCC[C@@H](N)C1)c1ccccc1 | 9,284 |
CCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)s2)c1C | 9,285 |
O=C(NCCc1ccccc1)C(=O)NCc1ccncc1 | 9,286 |
O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NC1CC1 | 9,287 |
COc1ccc(C(NC(=O)CCc2n[nH]c(C)c2C)[C@H]2C[C@H](O)C2)cn1 | 9,288 |
CCOc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc1 | 9,289 |
COc1ccc2c(c1)C=CC1N2C(C(C)=O)C(C(=O)c2ccccc2Cl)C12C(=O)Nc1ccccc12 | 9,290 |
Cc1cc(C)nc(SCC(=O)N2CCCCC2CNC(=O)CCN)n1 | 9,291 |
Cc1nn(C)c(C)c1CNC(=O)c1ccc(Nc2nn3c(=O)c4ccccc4nc3s2)cc1 | 9,292 |
O=C(O)C(F)(F)Cc1cc2ccccc2c(Cl)n1 | 9,293 |
CC(NC(=O)Nc1cc(-c2ccco2)nn1C)C1CN(C)CCN1C | 9,294 |
Brc1cncc(-c2cccs2)n1 | 9,295 |
O=C(Nc1ccc(NCc2ccccc2F)nn1)C1CCC1 | 9,296 |
[N-]=[N+]=NCCCNC(=O)c1cc2sccc2s1 | 9,297 |
O=C(/C=C/c1ccc(Cl)cc1)Sc1ccc(Cl)cc1 | 9,298 |
O=C(c1cnc(N2CCc3ccccc32)nc1)N1CCCC1 | 9,299 |
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