smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
COc1ccc(OCC(=O)N/N=C/c2c(C)[nH]c3ccccc23)c(Br)c1 | 7,200 |
COc1ccccc1S(=O)(=O)N1CCN(C(=O)CC(C)(C)C)CC1 | 7,201 |
COC(=O)c1sccc1S(=O)(=O)N(CC(=O)NCc1ccccc1)c1ccc(C)cc1 | 7,202 |
CCOCC(N)CC1CCCC1 | 7,203 |
O=C(O)CC1CCCN1C(=O)COc1ccc(Cl)cc1Cl | 7,204 |
O=C(Cl)c1cc(Cl)cc(C(F)(F)F)c1C(F)F | 7,205 |
COC(=O)c1ccc(/C=C/C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 | 7,206 |
CC(=O)C1CCCCN1c1ccc(Cl)cn1 | 7,207 |
O=C(Cc1cccc2ccccc12)NCC(O)c1ccc(-c2cccs2)s1 | 7,208 |
CC(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC1CCOC1C(=O)O | 7,209 |
Cc1ccc(-c2nnc(SCC(=O)NCc3ccccc3Cl)n2C)cc1 | 7,210 |
Cc1ccc(NC(=O)CSc2nc(-c3cccs3)ccc2C#N)cc1 | 7,211 |
Cc1cc(C)cc(CSCC(O)CN)c1 | 7,212 |
CC(O)CN1CCN(CC(=O)NC(C)C2CC2)CC1 | 7,213 |
Nc1ccnc(-c2cc(N)nc(N)n2)c1 | 7,214 |
CC1CC(C)C(C(=O)NCC2(CO)COC2)O1 | 7,215 |
O=S(=O)(C1COC1)N1CCSC1 | 7,216 |
Cc1ccc2ncc(C#N)c(Nc3ccc(Cl)cc3)c2c1 | 7,217 |
CCOC(=O)c1sc(NC(=O)c2cn3cc(C)sc3n2)nc1C | 7,218 |
Cc1nc(CCC(F)(F)F)ncc1C(C)N | 7,219 |
Cc1c(C(=O)N2CC(C(N)=O)C2)sc2nc3n(c(=O)c12)CCC3 | 7,220 |
COc1ccc(NC(=S)Nc2nnc(OC)cc2Cl)c(OC)c1 | 7,221 |
Cc1noc(-c2ccc(C(=O)N3CCN(CCC#N)CC3)cc2)n1 | 7,222 |
Cc1nnc(Cc2ccc(-n3ccnc3-c3ccc4c(c3)OCCO4)cc2)[nH]1 | 7,223 |
O=C(NC1CCSc2ccc(F)cc21)N1CCCCC1c1cc[nH]n1 | 7,224 |
COc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2ncccn2)c(OC)c1OC | 7,225 |
Nc1cc(C(=O)NCc2ccccn2)[nH]n1 | 7,226 |
Cn1nccc1CNc1ccc([N+](=O)[O-])nc1 | 7,227 |
CCOc1ncccc1C(=O)N1CCN(C(=O)c2cccnc2OCC)C(C)C1 | 7,228 |
Cc1noc(C)c1CN1CCN(Cc2ccc3cn[nH]c3c2)CC1 | 7,229 |
CC(C)=CCCN(C)CC1CC(=O)N(C(C)(C)C)C1 | 7,230 |
N#Cc1ccc(Cl)c(N2CCc3nocc3C2)n1 | 7,231 |
Cc1nnc(C(C)C(=O)O)s1 | 7,232 |
C=C(C)CN(C)c1c(C#N)c(C)nn1C | 7,233 |
CCC(CC)(CCl)NC(=O)c1cc(C)on1 | 7,234 |
COc1ccc(-c2noc(C(=O)O)c2[C@@H](C)NC(=O)c2cccn2C)cc1 | 7,235 |
CC(C)(CO)C(O)C(=O)NCCC(=O)[O-] | 7,236 |
COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc3nsnc23)c1 | 7,237 |
COC(=O)CCCCCNC(=O)c1cnc[nH]1 | 7,238 |
COc1cc(C(F)CN)sn1 | 7,239 |
Cc1cc(C)c(C(=O)C(C)Br)cc1C | 7,240 |
CCCNC(C)c1cnc(-c2ccncc2)s1 | 7,241 |
C[C@H](CN)NC(=O)c1cc(Br)ccc1Cl | 7,242 |
Cc1nnc(SCc2cn(-c3ccccc3)nc2-c2ccccc2)[nH]1 | 7,243 |
Nc1ccnc(C(=O)NC2CCN(CCc3ccccc3)CC2)c1 | 7,244 |
CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C | 7,245 |
CC(CO)CSc1cc(C(C)C)ncn1 | 7,246 |
Cc1cc(C)n(CC2CN(C(=O)c3cc(C4CC4)no3)CCO2)n1 | 7,247 |
CC(C)CC(=O)Nc1ccc(NC(=O)CBr)cc1 | 7,248 |
Cc1ccc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(N)=O)C2)cn1 | 7,249 |
CC(=O)N(CCC(=O)NCc1cccnc1)CCc1ccc(Cl)cc1 | 7,250 |
Cc1cc(C(=O)N[C@@H]2COC[C@@H]2F)c(C)n1-c1cnn(C)c1 | 7,251 |
COCC1CCN(S(=O)(=O)c2cccc(C(=O)N3CCC3)c2)C1 | 7,252 |
O=C(CNC(=O)c1ccccc1Br)Nc1cccc2cccnc12 | 7,253 |
N#CC1(CNc2cc(Cl)c3ncccc3n2)CCOCC1 | 7,254 |
Cc1cccc(N2CCN(C(=O)NCc3cncs3)CC2)c1 | 7,255 |
CC(C)Nc1ncccc1C(=O)N1CCc2ncncc2C1 | 7,256 |
CCC(C)N(CCC(=O)O)C(=O)OC(C)(C)C | 7,257 |
COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(C(=O)Cc1cscn1)CC2 | 7,258 |
CN(Cc1cccc(F)c1)C1CN(c2ccc3nnc(-c4cccnc4)n3n2)C1 | 7,259 |
O=C(O)C1CSC(Cc2cc(Cl)ccc2Cl)C(=O)N1 | 7,260 |
Cn1cnnc1Sc1ccncc1Br | 7,261 |
COC(=O)c1c(CC(=O)NN2CCCCC2C)[nH]c(C(C)=O)c1C | 7,262 |
C#CCCC1(CCC(=O)N2CCC(C)CC2c2ccco2)N=N1 | 7,263 |
CN(C)c1cc(F)ccc1CC1CO1 | 7,264 |
O=C(NCc1nc2c(s1)CC(c1ccccc1)CC2)NCC1(O)CCC1 | 7,265 |
O=C(CNc1cccc(C(F)(F)F)c1)N1CC2(CCOCC2)C1 | 7,266 |
CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CC(C(C)(C)C)CC4 | 7,267 |
Cc1ccc(C(=O)NCc2ccccc2-n2ccnc2)cc1N1CCNC1=O | 7,268 |
CCCCn1c(N)c(N(C)C(=O)c2ccc3c(c2)nnn3CC)c(=O)[nH]c1=O | 7,269 |
CC(CCNC(=O)/C=C/c1cc(CO)cs1)N1CCN(C)CC1 | 7,270 |
CS(=O)(=O)NCC1CCCCN1Cc1nc(-c2cccc(Cl)c2)no1 | 7,271 |
CC(C)=CCC/C(C)=C/CN1CCCC(C(N)=O)C1 | 7,272 |
CC(=O)CC(=O)NCc1ccc(N(C)C)cc1 | 7,273 |
Cc1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)c1 | 7,274 |
CN(c1nc(C(N)=O)ccc1N)C1CCOCC1 | 7,275 |
COc1cc(C(=O)NC2CCCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)ccc1[N+](=O)[O-] | 7,276 |
C=CC(=O)Nc1ccc(CO)c(CO)c1 | 7,277 |
Cc1nc(C)c(-c2csc(NC(=O)C3(S(C)(=O)=O)CCC3)n2)s1 | 7,278 |
CC1NC(=O)N(C)C(CCl)=C1C(=O)O | 7,279 |
COc1cc(CNc2cncc(NN)n2)ccn1 | 7,280 |
CCN1CC(CN(C)C(=O)c2cccc([N+](=O)[O-])c2)Oc2ccccc21 | 7,281 |
Cc1ccc(CN(C)CC2CNCCO2)cc1F | 7,282 |
O=C(O)C(F)(F)Cc1ccc2cc[nH]c2c1 | 7,283 |
COc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCCC2)cc1OC | 7,284 |
CCOC(=O)c1ccc(Nc2ccc(-c3ccc(C)c(S(N)(=O)=O)c3)nn2)cc1 | 7,285 |
C=CCOc1ccc(C(=O)O)cc1C | 7,286 |
O=C(C1CN(C(=O)C2CCCCC2)C1)N1CCC(c2ccncn2)CC1 | 7,287 |
COc1ccc(OC)c(C2C(c3cc(Cl)c(OC)c(OC)c3)=C(O)C(=O)N2c2ccccc2OC(C)C)c1 | 7,288 |
Cc1nc(N2CCCCC2)c2c(C)c(C(=O)Nc3cc(F)ccc3C)sc2n1 | 7,289 |
O=C(Nc1ccccc1O)c1ccccc1OCc1cscn1 | 7,290 |
COc1cc(C)c(C)cc1C1(CO)CCC1 | 7,291 |
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc2c1=O | 7,292 |
O=C(O)c1ccc(C(=O)N2CCN(S(=O)(=O)Cc3ccon3)CC2)s1 | 7,293 |
CCCNCc1cncn1Cc1sccc1Br | 7,294 |
Nc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)nnn1Cc1ccc(Br)cc1F | 7,295 |
COc1cc2nc(CSCCNC(=O)Cc3ccc4c(c3)OCCCO4)[nH]c(=O)c2cc1OC | 7,296 |
CCOC(=O)CCN(CCNC(C)=O)C(=O)CC1CCCCC1 | 7,297 |
O=C(Cc1csc(-c2cccc(F)c2)n1)N1CCC[C@H](O)C1 | 7,298 |
O=C1COc2ccc(Cl)cc2N1CCCCCl | 7,299 |
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