smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
Nc1cc2c(cc1C(=O)c1ccccc1)OCO2 | 4,200 |
Cc1ccc(C(=O)Nc2ccsc2C(=O)O)cn1 | 4,201 |
COC1CCCC(NC(=O)c2cnc3c(F)ccc(F)c3c2)C1 | 4,202 |
CN(C)C(=O)CNCC(=O)Nc1ccc(Cl)cc1 | 4,203 |
Cc1ccc(F)c(-c2ccc(C(=O)NCC3(O)CCNC3)cc2)c1 | 4,204 |
Cc1ccc2nc(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 | 4,205 |
Cc1nc(CNC(=O)CCc2ccc(N(C)C)cc2)sc1C | 4,206 |
O=C(Nc1cccc(Cl)c1)Nc1nnc(CCc2ccccc2)s1 | 4,207 |
Cc1ccc(CN(C(=O)C2CCCC2)c2cccc(CC(=O)NCc3cccnc3)c2)cc1 | 4,208 |
CN1CCN(C2CCN(Cc3ccnc4ccccc34)C2)CC1 | 4,209 |
Cc1ccc2nc(COc3cccc(NC(=O)CN4C(=O)c5ccccc5C4=O)c3)cc(=O)n2c1 | 4,210 |
CCOC(=O)CC1CN(C2CC2)CCC1N | 4,211 |
CN(C)CCCNc1cnnc(NCc2ccc3c(c2)OCO3)n1 | 4,212 |
O=C(CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccccc1)NCc1ccccc1 | 4,213 |
CCc1cc(C(=O)N2CCCCc3cc(OC)ccc32)[nH]n1 | 4,214 |
Cc1cc(NC(=O)C2(C(=O)O)CC2)n(C(C)C2CC2)n1 | 4,215 |
Cc1cn2ccc(C(=O)Nc3nc(-c4ccc(Br)cc4)cs3)cc2n1 | 4,216 |
COc1ccc(C(=O)N2CCCC(CN3CCN(C)CC3)C2)cn1 | 4,217 |
COC(=O)c1cc(OC(F)F)c(C(F)(F)F)cc1C(F)F | 4,218 |
O=C(NC(c1ccccc1)c1ccc(Cl)cc1)c1cccc(F)c1 | 4,219 |
NC(C(=O)O)c1c[nH]c2cc(Cl)cc(Cl)c12 | 4,220 |
CN1CCc2ccc(NC(=O)N3CCN(C(=O)C4CCCN4C)CC3)cc2C1=O | 4,221 |
CC(N)C(c1cccc(Br)c1)N(C)CC(C)(C)C | 4,222 |
CN(CC1CC1)S(=O)(=O)N1CC(c2nccc(O)n2)C1 | 4,223 |
Cc1cccc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1 | 4,224 |
Fc1cccc2c1NCCC1(CCCC1)N2 | 4,225 |
CCOc1ccc(C2=C(O)C(=O)N(c3ccc(C(C)(C)C)cc3)C2c2ccc([N+](=O)[O-])o2)cc1 | 4,226 |
COc1ccc(Cl)cc1N1C(=O)C(O)=C(c2cc(Cl)c(OC)c(Cl)c2)C1c1cccc(C)c1 | 4,227 |
CN(C)CCC(=O)N1CCN(C(=O)CCc2ccco2)CC1 | 4,228 |
CCC1CCCN(CC(C)(C#N)NC(C)C)CC1 | 4,229 |
CC(CO)Nc1ccc(N)cc1C(F)(F)F | 4,230 |
CCC(CNC(=O)c1ccc(C2SCCS2)cc1)c1ccccc1 | 4,231 |
COC(C)CC(=O)Cc1ccc(Br)cc1 | 4,232 |
CCCC[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1 | 4,233 |
O=C(O)c1ccc(-c2ccc(C(CC(=O)N3CCCCC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc34)o2)cc1 | 4,234 |
CC(=O)N(C(=S)Nc1ccc2c(c1)OCO2)c1ccc(N)cc1 | 4,235 |
CCc1cccc(CC)c1NC(=O)/C(C#N)=C\NC1CCCC1 | 4,236 |
C[C@]1(COc2cccnc2)C[C@@H]2CN(Cc3ncc[nH]3)CC[C@@H]2O1 | 4,237 |
Cc1cc(Br)n(C2CCS(=O)(=O)CC2)n1 | 4,238 |
COc1ccc2nc(CCNS(C)(=O)=O)[nH]c2c1 | 4,239 |
Cc1cc(Nc2ccccc2)nc(Nc2ccc(NC(=O)CCC3CCCCC3)cc2)n1 | 4,240 |
COC(=O)CSC1=NS(=O)(=O)c2cc(F)ccc2N1 | 4,241 |
CCc1ccc(CNCC2CCCC2)s1 | 4,242 |
CC(C)Oc1ccc(CNC(=O)C2CCCO2)cc1Cl | 4,243 |
C=C(C)CN1CCC(NC(=O)CNC(C)=O)CC1 | 4,244 |
Cc1c(C(=O)N2CC[C@@H](O)C2)nnn1-c1ccc2c(c1)OCCO2 | 4,245 |
Cc1[nH]c(-c2ccccc2)nc1C(=O)N1CCc2c(O)nn(C)c2C1 | 4,246 |
Nc1cccnc1SC1CCOCC1 | 4,247 |
CC(=O)c1cccc(NC(=O)c2cnc(Nc3cc(C)ccc3C)cn2)c1 | 4,248 |
COc1cccc(N(CC(=O)O)S(=O)(=O)c2cc(C)ccc2OC)c1 | 4,249 |
CCCOc1cccc(C=CCCl)c1 | 4,250 |
C=CCNC(=O)Nc1ccco1 | 4,251 |
O=C(NC1CCCCC1)C(c1cccc(Br)c1)N(CCc1ccccc1)C(=O)CCl | 4,252 |
C/C(=C\c1ccc(Cl)cc1)C(=O)NCC(C)C | 4,253 |
O=C(O)C1(c2ccc(Cl)cc2Cl)CC(O)C1 | 4,254 |
Cc1ccc(NC(=O)N2CCc3nc(N(C)Cc4ccccc4)nc(N4CCC(C)CC4)c3C2)cc1 | 4,255 |
CS(=O)(=O)C(Cl)(I)C(O)c1ccc(Cl)cc1 | 4,256 |
CCCC(=O)NCCOc1ccc(F)c(F)c1 | 4,257 |
Cn1ncc2c(NCCc3cn(C4CCOC4)nn3)ncnc21 | 4,258 |
Cc1ccc(NC(=O)OC(C)(C)C)cc1NC(N)=S | 4,259 |
CCOC(=O)c1ccc(NC(=S)NNC(=O)c2ccncc2)cc1 | 4,260 |
CCn1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1=O | 4,261 |
CC(C)CCc1c(C(N)=O)nnn1C1CCCCC1 | 4,262 |
C#CC(CNC(=O)OCC)N1CCOCC1 | 4,263 |
Cc1cc2occ(CC(=O)N3CCCC(N)C3)c2cc1C(C)C | 4,264 |
Cc1cccc(Cl)c1NC1CCCC(C)(C)CC1 | 4,265 |
CC(C)(C)c1cccc(OC(=O)Nc2c(Cl)cccc2Cl)c1 | 4,266 |
CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3F)CC2)cc1 | 4,267 |
CN(Cc1ccc(Oc2cccc(F)c2)cc1)[C@@H]1COC[C@H]1O | 4,268 |
CCCCOC(=O)COc1cc(N)ccc1Cl | 4,269 |
CCCS(=O)(=O)N1CCC(c2c[nH]c3ccccc23)CC1 | 4,270 |
CCc1ccc(/N=C(\NCc2ccccn2)NC(=O)c2cccc(N(C)C)c2)cc1 | 4,271 |
CC(C)CN1CCN(Cc2nc(-c3ccccc3)no2)CC1CCO | 4,272 |
COCCN1C(=O)C[C@@H](C(=O)N(C)C)[C@@H]1c1ccccc1OC | 4,273 |
Cc1nc(Br)cc(N(C)C(C)c2cccs2)n1 | 4,274 |
Cc1sc2c(=O)n3c(nc2c1C(=O)NCCc1ccccc1)CCCCC3 | 4,275 |
COc1ccc2cc(C(=O)N3CCN(Cc4csc(C)n4)CC3)ccc2c1 | 4,276 |
C[C@@H](CO)NC(=O)c1cccc(N2CCCCS2(=O)=O)c1 | 4,277 |
O=C(O)c1cc(=O)n(-c2ccc(O)cc2)[nH]1 | 4,278 |
CNCc1cc(Oc2ccc(C)nc2)ccn1 | 4,279 |
O=C(O)Cc1cc(-c2ccc(OC(F)(F)F)cc2)cnc1Cl | 4,280 |
O=C(c1cn([C@@H]2CC[C@H]2O)nn1)N1CCSC(c2ccccc2)C1 | 4,281 |
COc1cccc(NS(=O)(=O)CC(C)C(=O)Nc2cc(C)ccc2C)c1 | 4,282 |
O=C(NC1CCN(c2ccc(C(F)(F)F)cc2)C1=O)N1CCOCCN1 | 4,283 |
O=C(O)Cc1c(Br)cc(C(F)(F)F)cc1CCl | 4,284 |
Cc1c(C(=O)NCc2ccccc2Cl)[nH]c2ccc(F)cc12 | 4,285 |
CC(C)c1noc(CN(C)CC(=O)Nc2nnc(C3CCCO3)s2)n1 | 4,286 |
CCCCn1nc(C2CC2)nc1Cc1ccc(OC)c(OC)c1 | 4,287 |
CCCN(CCC)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1 | 4,288 |
Cc1cc(CC(=O)O)ccc1N | 4,289 |
Cc1cc(Br)c(CNCC2CNC(=O)C2)cc1Cl | 4,290 |
COc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1OC | 4,291 |
CCCn1nccc1C(NC)c1ccccc1C | 4,292 |
CCOC(=O)c1c(NC(=O)C=Cc2ccc(N(C)C)cc2)sc2c1CCC2 | 4,293 |
CCc1ncc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cn1 | 4,294 |
CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 | 4,295 |
O=C(Nc1ccccc1SCc1ccsc1)C(=O)N1CCCC2CCCC21 | 4,296 |
C1CCC2(C1)CNC2CCC1CC1 | 4,297 |
Cc1ccc(-c2ccc3c(c2)CCCO3)cc1N | 4,298 |
CC(C)(C)NC(=O)NC1CCCC12CCOCC2 | 4,299 |
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