smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
Cc1cc(C(=O)N(C)[C@@H](C)C(=O)O)c2cnn(C(C)C)c2n1 | 12,200 |
CCOC(=O)CC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 | 12,201 |
Cc1ccc(Cn2cc(Cl)cc(Cl)c2=O)cc1 | 12,202 |
CS(=O)(=O)N1CCc2nc(C3CCCCN3Cc3cccs3)nc(O)c2C1 | 12,203 |
c1cncc(-c2nnc(C3CCCN(Cc4ccncc4)C3)o2)c1 | 12,204 |
CC(CSCCOc1ccccc1F)C(=O)O | 12,205 |
CCCC(C)C(=O)NCc1csc(N)n1 | 12,206 |
CCOc1ncccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl | 12,207 |
Cc1cc(Br)cnc1N1CC(Br)CC1C | 12,208 |
CCC(C)(C)C(=O)Nc1ccccc1CN | 12,209 |
COC(=O)c1ccc(N(C)C)c(C(=O)O)c1 | 12,210 |
CCN(C1=C(Sc2ccc(C)cc2)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O)c1ccccc1 | 12,211 |
CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)Nc2ccc(C)cc2)c1C | 12,212 |
CCCNC(CC(N)=O)c1cncn1C | 12,213 |
Cc1ccccc1OCC(=O)NC(N)=S | 12,214 |
Nc1nc2cc(Br)c(F)cc2s1 | 12,215 |
Cc1cc2ccccc2n1CC(=O)NC(C)(C)c1nnc[nH]1 | 12,216 |
O=c1[nH]c2cccnc2c(=O)n1CCc1ccccc1 | 12,217 |
Cn1ncc(NC(=O)C2(NC(=O)OCC3c4ccccc4-c4ccccc43)CCN(Cc3ccccc3)C2)c1C(=O)O | 12,218 |
Cc1n[nH]c(C)c1CC(=O)NCCN1CCC(CO)CC1 | 12,219 |
CCC1(CC)C(OC)CC1N1C(=O)NC2(CCCC2)C1=O | 12,220 |
Cc1cc2nc(NC(=O)NCCN3CCOCC3(C)C)cc(N(C)C)n2n1 | 12,221 |
COc1cc(/C=C2/N=C(C3CCCCC3)NC2=O)c(OC)cc1C | 12,222 |
Cc1cc(N2CCCC2CO)nc(N)n1 | 12,223 |
CN1C(=O)NCC12CCN(S(=O)(=O)c1ccc3ccccc3c1F)CC2 | 12,224 |
CC(=O)NCCN(C(=O)c1cc(C)cc2cn[nH]c12)C(C)C(=O)O | 12,225 |
Cn1c(=O)cc(C(=O)Nc2ccccn2)c2ccccc21 | 12,226 |
CCSC1CCCCC1NC(=O)c1cc(CC)on1 | 12,227 |
CCC1CCCCCN1Cc1ccc(Br)cc1F | 12,228 |
Cc1nn(-c2cccc(F)c2)cc1C(=O)N1CCOC(Cn2ccnn2)C1 | 12,229 |
O=C(O)c1ccccc1S(=O)(=O)CC1CCCC1 | 12,230 |
CCN(CC)c1cncc(C(=O)Nc2cccc(C(C)=O)c2)c1 | 12,231 |
CC(NC(=O)CN1C(=O)CSc2ccccc21)c1cccc(Br)c1 | 12,232 |
CC(C)(C)NCc1cc(C2CCCCC2)on1 | 12,233 |
Cc1ccc(-c2csc3ncnc(N4CCN(CCO)C(=O)C4)c23)cc1 | 12,234 |
CC(Cl)CNS(=O)(=O)c1cccc(Br)c1 | 12,235 |
CCOC(=O)C(C)N1CCNC(=O)C1 | 12,236 |
CCCCOc1cccc(C2=C(O)C(=O)N(c3cccc(OC)c3)C2c2ccc(N(C)C)cc2)c1 | 12,237 |
CN(CC(=O)Nc1ccc(Br)cn1)C1CCNCC1 | 12,238 |
CC(C)c1ccc2oc(-c3ccc(NC(=O)c4cccs4)cc3)nc2c1 | 12,239 |
Clc1ccc(CC(Br)c2cc(Cl)sc2Cl)cc1 | 12,240 |
CC(CCl)C(=O)Nc1ccc(OCc2cccc(F)c2)cc1 | 12,241 |
CC(C)(NC(=O)Cc1ccc(Cl)cc1)c1ccncc1 | 12,242 |
CCC(C)C1CCCCN1C(=O)Nc1ccnc2ccnn12 | 12,243 |
CCOC(=O)NCC(=O)C(C)(C)C | 12,244 |
Cn1cnc2cc(NC(=O)c3ccc(F)c(F)c3F)ccc21 | 12,245 |
Sc1nnnn1-c1ccc(Cl)c2cccnc12 | 12,246 |
CO[C@H]1COC[C@@H]1NS(=O)(=O)c1c(C)nn(C(C)C)c1C | 12,247 |
NC(=O)NC(=O)C(Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1 | 12,248 |
CCOc1ccccc1NC(=O)Cn1nc2c(Oc3ccccc3)nc3ccccc3n2c1=O | 12,249 |
O=S(=O)(CCC1CCCCC1)N1CCN(CCO)CC1 | 12,250 |
CCOCCNC(=O)[C@@H]1CC(=O)NC2(CCCCC2)C(=O)N[C@H](C(C)C)C(=O)NCCOc2ccccc2C(=O)N1 | 12,251 |
CC(C)CN1C(=O)c2ccc(C(=O)N(C)CCC3CCOCC3)cc2C1=O | 12,252 |
[N-]=[N+]=NCC(=O)N1CCCc2ccccc21 | 12,253 |
CC1CCN(Cc2ccc(C(=O)N(C)CC3COCCO3)o2)CC1 | 12,254 |
Cn1nccc1C1=CC2CCC(C1)N2c1nc2ccccc2o1 | 12,255 |
CC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(=O)NC1CCCC(C)C1C | 12,256 |
COc1c(Cl)cc(C2=C(O)C(=O)N(c3ccc4c(c3)OCCO4)C2c2cccc(OCC(C)C)c2)cc1Cl | 12,257 |
NNC(=O)C=CS(=O)(=O)c1ccccc1 | 12,258 |
CCOC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)nc1C | 12,259 |
O=S(=O)(NCC(O)(c1ccsc1)c1ccco1)c1cccc(C(F)(F)F)c1 | 12,260 |
Cc1cccc(CC(CN)C(C)(C)C)c1 | 12,261 |
O=C1CC2CS(=O)(=O)CC2N1c1ccc(OC(F)(F)Cl)cc1 | 12,262 |
O=C(O)CSCC(=O)NC1CCN(Cc2c(F)cccc2Cl)CC1 | 12,263 |
CCc1ccc(NC(=O)c2cccc(S(=O)(=O)NCCC(C)C)c2)cc1 | 12,264 |
Fc1cccc(NCc2cc(Br)cs2)c1F | 12,265 |
NC(=O)C1CN(C(=O)c2cc(Cl)cc(F)c2Br)C1 | 12,266 |
CCN(CC)c1ccc(C2C(c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(N3CCN(C)CC3)cc2)cc1 | 12,267 |
Cc1ccc(Oc2c(CCl)c(C)nn2C)c(Br)c1 | 12,268 |
CNC(=O)NC1CCCN(C(=O)c2c(C)nn(C(C)(C)C)c2C)C1 | 12,269 |
CN1CC(CNS(=O)(=O)c2cccnc2)CC1=O | 12,270 |
Cc1ccc2c(c1)NC(CCS(C)(=O)=O)C(=O)N2 | 12,271 |
O=C(NCCc1c[nH]c2ccccc12)[C@@H]1CS[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)N21 | 12,272 |
O=[N+]([O-])c1c(F)ccc(Br)c1C(F)(F)F | 12,273 |
CCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1 | 12,274 |
COCCCNC(=O)c1c(NC(=O)c2oc3cc(C)c(C)cc3c2C)sc2c1CCCC2 | 12,275 |
CCc1cccc(CC)c1-n1c(SCCNCCO)nnc1-c1ccc(Cl)cc1Cl | 12,276 |
COc1ccc(-c2ccc(-c3ccnc(N)n3)cn2)cc1 | 12,277 |
CC(C)[C@H]1CC[C@H](C(=O)NC2CCCc3cn[nH]c32)CC1 | 12,278 |
O=C(Nc1ccccc1N1CCCCCC1)c1cccc(CO)c1 | 12,279 |
CCc1ccc(C2CCCCCN2C(=O)N[C@H](C)CN)o1 | 12,280 |
O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCOCC1)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12 | 12,281 |
CN(C)c1cccc(C(=O)NCc2ccc(C(O)c3ccccc3)s2)c1 | 12,282 |
CCCN1C(=O)/C(=N/NC(=O)CNC(=O)c2cccc(OC)c2)c2ccccc21 | 12,283 |
CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc(F)ccc3OC)C2c2ccc(C(C)(C)C)cc2)cc1 | 12,284 |
O=C(Cc1ccc(F)cc1)Nc1nc(CCc2c[nH]c3ccccc23)n[nH]1 | 12,285 |
C/C(=N\NC(=O)c1ccccc1[N+](=O)[O-])c1ccccn1 | 12,286 |
O=C(O)C1CCC(NC(=O)N2CCC2C2CC2)CC1 | 12,287 |
CN(C)CCCN(C)C(=O)c1ccc(-c2ccnc3c(F)cc(F)cc23)cc1 | 12,288 |
COC(=O)CC(O)c1cccc2cc[nH]c12 | 12,289 |
CCC(=O)NC1CCNCC1 | 12,290 |
CCCC(C#N)NC(=O)c1cncnc1 | 12,291 |
CC(C)CC(=O)c1cc2c(cc1Cl)NC(=O)C2 | 12,292 |
C=CC(C)Oc1c(C)cccc1CNCCC | 12,293 |
CC(C)Cc1onc(N)c1-c1ccc(Br)cc1 | 12,294 |
Nc1nc(CC2COc3ccccc3C2)cc(N2CCCC2)n1 | 12,295 |
CNc1cc(Cl)ccc1C(=O)N1CCc2nc(C3CC3)ncc2C1 | 12,296 |
CC(=O)N1CCc2nc(C3CCN(C(=O)C(C)N4CCCCC4)C3)ncc2C1 | 12,297 |
O=C(O)Cc1ccc(C(F)F)c(S)c1OC(F)(F)F | 12,298 |
CNc1ccc(Cl)c(C(=O)NCC2CCCO2)c1 | 12,299 |
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