smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCOc1c(C)ccc(CC)c1/C=C/C(=O)O | 1,200 |
CC(CCC(=O)O)NC(=O)c1ccccc1F | 1,201 |
CC(NCCc1cscn1)c1ccsn1 | 1,202 |
Fc1cccnc1NC1CCSCC1 | 1,203 |
Cc1ccc(-n2c(SCC(=O)N/N=C/c3c(O)ccc4ccccc34)nnc2-c2ccccc2)cc1 | 1,204 |
CC(=O)N(C)CC1C(C)C=C(C)CC1C | 1,205 |
CO[C@@H]1COC[C@@H]1NC(=O)N1CCSCC1C | 1,206 |
CCN(CC)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)C2c2cccc(OC)c2)cc1 | 1,207 |
CCOC(=O)N1CCN(c2ccc(S(=O)(=O)Cc3ccc(Cl)cc3)nn2)CC1 | 1,208 |
C[C@H](CO)NC(=O)c1ccc([N+](=O)[O-])s1 | 1,209 |
Cc1ccc(OCCC(=O)Nc2nc3ccc(CN4CCC(C)CC4)cc3s2)cc1 | 1,210 |
O=C1OC2(CCN(C(=O)c3ccc4nsnc4c3)CC2)c2ccccc21 | 1,211 |
CCc1nccn1CCCNC(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1 | 1,212 |
CC(C)C(NC(=O)c1ccc(-c2ccccc2)[nH]1)c1nnc2n1CCC2 | 1,213 |
CCOC(=O)c1cccc(NC(=O)C(CC)n2cnc3sc(C)c(-c4ccc(C)c(C)c4)c3c2=O)c1 | 1,214 |
CCCOc1ccc(/C=C/C(=O)NCC)cc1 | 1,215 |
CC(C)(O)C(O)c1cc(Br)ccc1F | 1,216 |
CCOC(=O)CCc1cc(I)c(O)c(I)c1 | 1,217 |
Cc1ccc([N+](=O)[O-])c(=O)n1CC=Cc1ccccc1 | 1,218 |
COc1ccccc1C(C)(C)C(=O)N1CC(N)Cc2ccccc21 | 1,219 |
Cn1ccnc1C1CCN(C(=O)Cc2csc(-c3ccccc3)n2)CC1 | 1,220 |
Cc1cs/c(=N\C(=O)C2CC(=O)N(c3ccccc3F)C2)[nH]1 | 1,221 |
O=C(O)/C=C/c1c(I)ccc(Br)c1F | 1,222 |
Cc1ccc(CC(C)CNC(C)C)cc1C | 1,223 |
CCN(CC)CCNC(=O)c1ccc(NC(=O)C2CCCN2)cc1 | 1,224 |
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(F)c3)C2c2ccc(C)o2)cc1 | 1,225 |
CN1CCCC(=C(C#N)C#N)CC1 | 1,226 |
COc1ccc(CCC(=O)N2CCSC(c3ccco3)CC2)cc1 | 1,227 |
COc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)CCCOc2ccc(C)cc2)CC1 | 1,228 |
Cc1ccc(NC(=O)C2CCN(Cc3cc4ccccc4n3Cc3ccccc3Cl)CC2)cc1 | 1,229 |
N#Cc1cc(F)c(NCc2ccco2)cc1Br | 1,230 |
COc1ccc(NC2=C(c3ccc(C)cc3)C(=O)N(Cc3ccccc3Cl)C2=O)cc1 | 1,231 |
O=C(NCCCN1CCOCC1)c1csc(-c2ccncc2)n1 | 1,232 |
O=C(O)c1ccc(C(=O)NC(CN2CCCC2=O)c2ccccc2)cc1 | 1,233 |
O=C(Nc1ccccc1F)c1cnc(Nc2cccc3cccnc23)cn1 | 1,234 |
C#CCN(Cc1ccc(F)cc1)C(=O)C(=C)CC | 1,235 |
Cc1cccc2c1CCN2C(=O)c1csc(CCN)n1 | 1,236 |
Cn1ccnc1CNC(=O)N1CCN(c2ncnc3c2cnn3C)CC1 | 1,237 |
NCC1CCC(Nc2ccc3nnc(-c4ccccc4F)n3n2)C1 | 1,238 |
COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)C2c1ccc(SC)cc1 | 1,239 |
CC(c1ccccn1)N(C)c1nccc(NC2CCCOC2)n1 | 1,240 |
OCCN1CC[C@@H]2CC[C@H](C1)N2 | 1,241 |
Cc1cc(C=C(C#N)C(=O)Nc2cccc3ncccc23)c(C)n1-c1ccc(Cl)cc1 | 1,242 |
Cc1ccc(N2C(=O)C(O)=C(c3ccc(Cl)cc3Cl)C2c2cccc(OCC(C)C)c2)cc1C | 1,243 |
COCCOc1cccc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1 | 1,244 |
O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N(CCc1ccccc1)Cc1cccs1 | 1,245 |
Cc1nc(C(C)C)oc1C(=O)N1CC(O)(c2cnnn2C)C1 | 1,246 |
CC1CCCN(C(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1 | 1,247 |
CCC=CCNc1cc(N)ncc1Br | 1,248 |
O=C(C(=O)N1CCN(C(=O)C2(O)CCCC2)CC1)N1CCCC1 | 1,249 |
Clc1nc(N2CCOCC2)sc1CNCc1ccccc1-n1ccnc1 | 1,250 |
NC(=O)COc1cccc(C(=O)OCc2cc(F)cc3cccnc23)c1 | 1,251 |
CCCN1C(=O)c2ccccc2C1OC | 1,252 |
CC(C)CN(C(=O)CCCN1C(=O)c2ccccc2C1=O)C1CC1 | 1,253 |
Cc1cnn(Cc2ccccc2F)c1NC(=O)C1CCCC1C | 1,254 |
Cc1ccccc1C(=O)N1CCc2ccccc2C1c1ccccc1Cl | 1,255 |
CC(C)CCn1cc(C(=O)N2CCC3(CC2)CNCCO3)nn1 | 1,256 |
CCn1nc(C)c(C(=O)C=Cc2cccnc2)c1C | 1,257 |
CCCCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)NCCc1ccc(OC)cc1 | 1,258 |
Cc1ccc(-c2nc(C)c(C(=O)N3CCC(C(C)C(=O)NCCN4CCOCC4)CC3)s2)cc1 | 1,259 |
CC(C(N)=O)n1c(N)nc2ccc(Br)cc21 | 1,260 |
CCNC(c1cccc(Br)c1C)c1sccc1C | 1,261 |
Cn1cnnc1NC(=O)C(C)(C)C(=O)O | 1,262 |
COC(=O)c1ccccc1/N=N\c1c(C(C)(C)C)nc2ccccn12 | 1,263 |
CCNCc1cnoc1-c1ccccc1Cl | 1,264 |
Cc1noc(NC(=O)c2ccccc2I)c1C | 1,265 |
CCN1CC(CN(C)Cc2nc(-c3ccc(OC)cc3OC)oc2C)CC1=O | 1,266 |
CN1CCCCC1CNc1cccnc1C#N | 1,267 |
Cc1nccnc1C(C)NC(=O)c1cc2c(ccn2C)[nH]1 | 1,268 |
Cc1cc(C)nc(OCC(O)C2CCN(C(=O)C3(C)CCCCC3)CC2)n1 | 1,269 |
COC(=O)c1cc2scc(Cl)c2[nH]1 | 1,270 |
Cc1cc(C)c(CC(F)C2CCNCC2)c(C)c1 | 1,271 |
COc1ccc(OC)c(C2=C(O)C(=O)N(c3ccc(Br)cc3)C2c2cccc(F)c2)c1 | 1,272 |
O=C(CCCOc1ccc(Cl)cc1Cl)NC1(C(=O)c2cccc(Cl)c2)CCNCC1 | 1,273 |
COc1ccc(OC)c(C2C(C(=O)c3ccccc3)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CCC3)c1 | 1,274 |
CC1(C)CC(O)(C(=O)NCC2CCC3(CCC3)CO2)C1 | 1,275 |
Cc1ccc(NC(=O)/C(C#N)=C\N(C)Cc2ccccc2)cc1 | 1,276 |
CC(C)c1cccc(C(=O)Nc2[nH]nc3c2COCC3)n1 | 1,277 |
CSCCC(C)N(C)S(=O)(=O)c1c[nH]c(CO)c1 | 1,278 |
Cc1cc(C(N)CC(C)(C)C(=O)O)c(F)cc1F | 1,279 |
CCN(CCC#N)C1CCCC(C)C1 | 1,280 |
Cc1nc(N)c(CCC2CCN(C(=O)[C@H](C)NC(=O)C3CC3)CC2)c(Cl)n1 | 1,281 |
CSc1nnc(SCCCC(C)(C)C(=N)N)s1 | 1,282 |
C[C@@H]1CN(Cc2ccccc2)CCN1S(=O)(=O)C1(C(F)F)CC1 | 1,283 |
COc1ccc(C(CC(=O)NCc2ccc(OC)c(OC)c2)C(C)C)cc1C | 1,284 |
CCC(C)(C)NS(=O)(=O)c1ccc(OC)c(Br)c1 | 1,285 |
CC(CNC(=O)c1cc(S(=O)(=O)N(C)C)cn1C)CC(=O)O | 1,286 |
N#Cc1cncc([N+](=O)[O-])c1Cl | 1,287 |
CC1CCCCN1Cc1ccccc1CNC(=O)c1nnc(C2CC2)o1 | 1,288 |
CCC(NC)c1nnc(-c2sccc2Br)s1 | 1,289 |
CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCC(c4ccccc4)C3)cnn2C(C)(C)C)CC1 | 1,290 |
CCO[C@@H]1COCC[C@H]1Nc1cnc2ccccc2n1 | 1,291 |
Cc1cc(O)ccc1CC(=O)NOC1CCCCO1 | 1,292 |
O=C(Nc1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cn1 | 1,293 |
CCN(CC)c1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1 | 1,294 |
O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(C(=O)C2CC2)CC1 | 1,295 |
Nc1ncn(-c2ccc(F)cc2Cl)n1 | 1,296 |
CC(C)CCN(CC(=O)NCCN(C)C)S(C)(=O)=O | 1,297 |
CCN1CCCC1CNCC(C)C#N | 1,298 |
O=C(Nc1ccc2c(c1)CCN2)N1CCCC1 | 1,299 |
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