smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
Cc1ccc2c(c1)C(=O)CC1(CCCN(C(=O)OC(C)(C)C)C1)O2 | 2,200 |
CC(C)(C)c1ccc(S(=O)(=O)NC2=NCCS2)cc1 | 2,201 |
NC(=O)c1ccc(NC(=O)C(=O)NCCOCCO)cc1 | 2,202 |
Cc1ccnc(-c2ccc(NC(=O)N3C4CCNCC3CC4)cc2)n1 | 2,203 |
CCCCCN(CCC(=O)NC1CCCCCC1)C(C)=O | 2,204 |
CC(=O)N1Cc2ccc(NC(=O)Cc3cnccc3C)cc2C1 | 2,205 |
Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(F)c(F)c3F)C(=O)N(c3ccccc3OC(C)C)C2=O)n1 | 2,206 |
O=C(Cc1cccc(O)c1)N1C[C@@H](c2cccc(O)c2)[C@@H]2[C@H]1C1CCN2CC1 | 2,207 |
CCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)S(=O)(=O)c1cccc2ccccc12 | 2,208 |
OC1(CN2CCOCC2)CCN(Cc2cccc(CN3CCOCC3)c2)C1 | 2,209 |
CC(C)(O)C(O)C(=O)N1CC2(CCOCC2)[C@@H]2CCC[C@@H]21 | 2,210 |
N#CC(C(=O)c1ccccc1Cl)=C1SCCS1 | 2,211 |
Cc1cc(F)c(C(=O)CCl)cc1Cl | 2,212 |
Cc1ccn2cc(CNCc3cc4n(n3)CCCO4)nc2c1 | 2,213 |
CCOc1cc(C(=O)Oc2ccc(-n3cnnn3)cc2)cc(OCC)c1OCC | 2,214 |
COc1ccc(C2(N3CCCCC3)Oc3ccccc3C(C#Cc3ccccc3)=C2C)cc1 | 2,215 |
CC1CC1NC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1 | 2,216 |
COc1ccc(C)cc1NC(=O)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 | 2,217 |
CC(C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1C(=O)C2CC=CCC2C1=O | 2,218 |
CSc1ccc(/C=N/NC(=O)CNC(=O)c2ccccn2)cc1 | 2,219 |
COc1cc(C(=O)C=Cc2cn(Cc3ccccc3)nc2-c2cccnc2)ccc1OCC(=O)O | 2,220 |
CC(Nc1ccc(C(=O)NC2CCCCC2)nn1)c1ccccc1 | 2,221 |
CC1(C)COCCN1Cc1ccoc1CN | 2,222 |
O=C(c1ccccc1C(F)(F)F)N1CCN(c2nc(CN3CCOCC3)cs2)CC1 | 2,223 |
COc1ccc(C(=O)N2CCN(C(=O)CC(C)N)CC2)cc1OC | 2,224 |
N#Cc1ccc([N+](=O)[O-])c(I)c1O | 2,225 |
COc1ccc(C(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)cc1F | 2,226 |
CNC(=O)Cn1nc(Nc2cc(C3CCCCC3)ncn2)cc1C | 2,227 |
CCOCn1nc(C)c(CC(=O)N2CCOc3cccc(F)c3C2)c1C | 2,228 |
O=C(c1scnc1-c1ccccc1)N(Cc1ccccc1)c1ccccc1 | 2,229 |
COc1ccc(CNC(=O)C2CCC(C(=O)N3CCc4ccccc43)CC2)cc1 | 2,230 |
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2C1c1cccs1 | 2,231 |
O=C1NC2(CCOC2)C(=O)N1CCN1CCCCC1 | 2,232 |
O=C1CCc2cc(F)c(NC(=O)C3Cc4ccccc4CN3)cc2N1 | 2,233 |
Cc1nn[nH]c1NC(=O)CC(C)C1CC1 | 2,234 |
CCC(CC)(CNCc1cnn(Cc2ccc(F)cc2)c1)C(=O)O | 2,235 |
CC(C)S(=O)(=O)CC(=O)N1CCc2[nH]cnc2C1c1ccccc1 | 2,236 |
CCCCS(=O)(=O)Nc1cc(N2CCCC2)ccc1F | 2,237 |
CN1CC(NC2CCCCC2CN)CC1=O | 2,238 |
COc1ccc(CSc2n[nH]c(=S)s2)cc1 | 2,239 |
CCc1cc(C(F)(F)F)cc([N+](=O)[O-])c1C(=O)Cl | 2,240 |
Cc1nn(C)c(CC(=O)c2c[nH]nn2)c1Br | 2,241 |
CNCCCOc1cc(C)cc(C)c1C | 2,242 |
CCOc1nc2cc(C)c(C)cc2nc1C(=O)NCc1ccc2c(c1)OCO2 | 2,243 |
CC1(C)CN(CC(=O)NC2(C#N)CCCCC2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 | 2,244 |
Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)c2cnn(C)c2C)CC1 | 2,245 |
COc1cccc(CNc2ncc(-c3ccsc3)c(-c3nccs3)n2)c1 | 2,246 |
Cc1cc(N)nc(CN(C)Cc2csc(C)n2)n1 | 2,247 |
COc1ccc(Br)cc1C=NNC(=O)Cn1c(C)nc2ccccc21 | 2,248 |
CCCN1C(=O)C2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 | 2,249 |
O=C(CCCCCNS(=O)(=O)c1ccccc1)NCCOCc1ccccc1 | 2,250 |
N#Cc1nccnc1N1CCC(n2ccc(C(F)(F)F)n2)CC1 | 2,251 |
CN(Cc1ncnn1-c1ccccc1)C1CCCC1 | 2,252 |
CC(=O)Nc1cccc(NCC(=O)N(C)CCc2ccncc2)c1 | 2,253 |
CN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)c1occc1Br | 2,254 |
Fc1cccc(Cl)c1[C@@H]1C[C@H]1Nc1nnc(C2CC2)o1 | 2,255 |
N#CCCNC(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1 | 2,256 |
Cc1ccc(S(=O)(=O)NC(=O)c2c(C)c(C=CC(=O)C(F)(F)F)n3ccccc23)cc1 | 2,257 |
Cc1cc(C)n(CC(=O)N2CCC(c3noc(COCc4ccccc4)n3)CC2)n1 | 2,258 |
O=S1(=O)CCC(CNCc2ncccn2)C1 | 2,259 |
CC(O)(CN)Cc1nc2ccc(Br)cc2s1 | 2,260 |
Cc1cc(C(=O)Nc2ccncc2C)ccc1F | 2,261 |
Cc1cc(CNCc2ccsc2Br)sn1 | 2,262 |
Brc1noc(-c2ccon2)n1 | 2,263 |
COc1ccc(OCCN2CCN(C(=O)C(OC)OC)CC2)cc1 | 2,264 |
CC1CN(C(=O)NCCNc2ncccn2)CCO1 | 2,265 |
CCCCn1ncc(NC(=O)c2cc3cc(O)ccc3nc2C)c1C | 2,266 |
Cc1ccccc1C(=O)N1CCC(C(=O)N2CCC3(CC2)OCCO3)CC1 | 2,267 |
CCSCCNCc1sccc1C | 2,268 |
Nc1ncn(-c2ncnc3nc[nH]c23)n1 | 2,269 |
Cc1csc2c(N3CCC(NCCc4ccnn4C)CC3)ncnc12 | 2,270 |
O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc[nH]1 | 2,271 |
CCCC(O)c1ccn(Cc2ccc(Cl)cc2)c1 | 2,272 |
CCOc1nc(C(=O)N2CC[C@@H](O)[C@H]2c2ccc(Cl)cc2)co1 | 2,273 |
O=C1CSc2ccccc2N1Cc1cc(C2CCCCC2)no1 | 2,274 |
COC(=O)C(C)(N)CCOc1ccccc1C | 2,275 |
O=C(CC(O)C1CC1)Nc1cccc(C(O)C(F)(F)F)c1 | 2,276 |
Cc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1ccccc1)C(c1ccc(N(C)C)cc1)c1cccn1-2 | 2,277 |
COc1cc(NC(=O)c2ccc[nH]2)cc(OC)c1 | 2,278 |
COC(=O)c1ccccc1NC(=O)CCN(Cc1cccc(C)c1)C(C)=O | 2,279 |
CCC(C)(OC)C(O)Cc1ccc(C)c(C)c1 | 2,280 |
Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)C3c3cccs3)cc2)c1 | 2,281 |
CCc1ccc(C(O)c2ccc(CC)s2)s1 | 2,282 |
O=C(NCC1CCN(c2ccccc2)C1)c1ccc(F)c(O)c1F | 2,283 |
Clc1cccc(Cl)c1CSc1nc2ncccc2[nH]1 | 2,284 |
CNC(=O)N1CCCC1c1ccccc1C(F)(F)F | 2,285 |
O=C1OC(c2ccccc2Br)=N/C1=C\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 | 2,286 |
O[C@@H]1CCN(CCOc2ccccc2F)C1 | 2,287 |
CCNC(=O)CNC(=O)c1ccc(C#N)cc1 | 2,288 |
Cn1cc(N2CCN(C(=O)c3ccccc3-c3ncc[nH]3)CC2)cn1 | 2,289 |
Cc1ccc(OCc2nnc(SCC(=O)N3CCCC(C)C3)n2C)cc1 | 2,290 |
COCCC(NC(=O)Cc1ccc(Cl)cc1Cl)C(=O)O | 2,291 |
O=C(c1cn2cnnc2cn1)N(C1CCCCC1)C1CC1 | 2,292 |
CCc1nc(Br)cn1C(C)C | 2,293 |
COc1ccc(C2C(c3cccs3)=C(O)C(=O)N2c2cccc(OC(F)(F)F)c2)cc1Br | 2,294 |
Clc1ccc(CCNc2nncc(N3CCCC3)n2)cc1 | 2,295 |
COc1cccc(NN=C2C(=O)Nc3c2ccc(Cl)c3Cl)c1 | 2,296 |
CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3cccs3)n2C2CCCCC2)sc2c1CCCC2 | 2,297 |
O=C(CCn1ccc(=O)[nH]c1=O)Nc1nnc(CCN2C(=O)c3ccccc3C2=O)s1 | 2,298 |
CN1CCOC(C(=O)NOC2CCCCO2)C1=O | 2,299 |
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