smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
O=C(c1ccc(Nc2cc(C(F)(F)F)ccc2Cl)cn1)N1CCCC1 | 8,200 |
CCC(C)Nc1cc2c(=O)[nH]c(C)nc2cc1F | 8,201 |
COc1ccc2c(ccn2CC(=O)NC(CCSC)c2nc3ccccc3[nH]2)c1 | 8,202 |
C[C@H]1OCCN[C@@H]1c1nc(-c2cccc(C(C)(F)F)c2)no1 | 8,203 |
CC1(C(=O)Cc2ccc(Br)o2)CCCN1 | 8,204 |
CC1=CCN(c2nnc(C(C)NS(C)(=O)=O)n2C)CC1 | 8,205 |
CCOc1c(N=C=O)cc(Cl)cc1OC(F)(F)F | 8,206 |
COc1ccc(C(=O)c2sccc2C)cc1F | 8,207 |
CCN1CCN(c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2C(=O)O)CC1 | 8,208 |
CONC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 | 8,209 |
CCOC(CN)CN1CCCC(C)C1 | 8,210 |
Cc1cccc(N)c1NC(=O)c1ccc(F)cc1 | 8,211 |
CCOCC1CCN(C(=O)c2nsc3ccc(C)cc23)C1 | 8,212 |
COc1ccn2c(C(=O)N3CCCCCC3CO)cnc2c1 | 8,213 |
CC(O)C1CCCCN1C(=O)C1CCNC1 | 8,214 |
O=C(O)CCC(NC(=O)c1ccnc(OC2CCC2)c1)c1ccccc1 | 8,215 |
Cc1ccc(/C=C/C(=O)Nc2nc3scc(-c4ccccc4)n3n2)cc1 | 8,216 |
CCCCCC(=O)NCc1ccc(Br)cc1 | 8,217 |
CC(Nc1cc(C(=O)N2CCCCC2)ccn1)c1cccnc1 | 8,218 |
Cc1nc2c3ccc(Br)cc3nn2c(C)c1CC(=O)NCCO | 8,219 |
CC(=O)N1CCc2cc(NS(=O)(=O)c3ccc4c(c3)OCCO4)ccc21 | 8,220 |
COC(=O)/C=C1\SC(Cc2ccc([N+](=O)[O-])cc2)=NC1=O | 8,221 |
COC(=O)C1=NNC2(C)C(=O)N(c3c(C)cc(C)cc3C)C(=O)C12 | 8,222 |
COc1ccc(-c2nnc(SCCOc3ccc(Cl)cc3)o2)cc1 | 8,223 |
CCC(NC(=O)N1CCC(C)(C(=O)O)C1)C1CN(Cc2ccccc2)CCO1 | 8,224 |
C=C(CBr)c1ccc([N+](=O)[O-])c(Cl)c1 | 8,225 |
O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cccc(F)c1 | 8,226 |
O=C(NCC1CCCCS1(=O)=O)N1CCC(O)(C(F)F)CC1 | 8,227 |
COc1cc(C)nc(CNC2CCCOC2)c1 | 8,228 |
Cc1cc(NC(=O)c2c(C)cc(=O)oc2C)no1 | 8,229 |
Cc1ccc(CCNC(=S)N(C=O)CCCN)cc1 | 8,230 |
CCOC(=O)c1ccc(Nc2ccc(NC(=O)Cc3cccc(C)c3)cn2)cc1 | 8,231 |
Cc1onc(-c2cccnc2)c1C(=O)N1CCCC(c2c[nH]c3ncccc23)C1 | 8,232 |
CCCCS(=O)(=O)Nc1cccc(-n2cccn2)c1 | 8,233 |
Cc1cc(CNC(C)c2cc(C)sc2C)n(C)n1 | 8,234 |
CC(C)(C)c1cc(NC(=O)C=Cc2cccs2)n(-c2ccccc2)n1 | 8,235 |
CCCCNC(=O)CCc1cc2cc(C(C)C)ccc2[nH]c1=O | 8,236 |
CCOC(=O)/C=C/c1c(OC)ncc(Br)c1N | 8,237 |
Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)c2ccc(C(C)(C)C)cc2)c1 | 8,238 |
NCc1cccc(C(=O)N2CCOC(c3ccccc3)C2)c1 | 8,239 |
CCCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)C2c2cccs2)cc1 | 8,240 |
O=C(NC1CCOCC1CC(=O)N1CCC1C(=O)O)OCC1c2ccccc2-c2ccccc21 | 8,241 |
CCC1CCCCN1C(=O)C(C)(CC(=O)O)c1ccsc1 | 8,242 |
CCN1CCN(C(=O)c2n[nH]c3c2CCC3)c2ccccc21 | 8,243 |
Cc1ncn2ncnc(Cl)c12 | 8,244 |
CC(C)(Br)C(=O)NC1CCN2CCCC12 | 8,245 |
COc1ccc(N(C)C(=O)c2ccnc(N(C)C)c2)cc1OC | 8,246 |
CCCCNC(=O)c1nc(C(=O)Nc2ccc(CC)cc2)n2c1CCCC2 | 8,247 |
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3C(=O)OC)nc21 | 8,248 |
COCc1c(CCN)nnn1C1CC1C | 8,249 |
CCOc1cc(OC)c(F)c(OC)c1 | 8,250 |
CC1CC(NCc2sccc2N)CS1 | 8,251 |
C#CCCc1ccc(Cl)cc1 | 8,252 |
Cc1ccc(NC(=O)C(C)C2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c(Cl)c1 | 8,253 |
CCNC(CSc1cnn(C)c1)(C(N)=O)C1CC1 | 8,254 |
O=C(CCn1c(=O)[nH]c2ccccc21)N[C@H]1COC[C@@H]1N1CCCC1 | 8,255 |
O=C(CCc1cc(Cl)ccc1Br)N1CCC(c2nn[nH]n2)CC1 | 8,256 |
Cc1c(C(=O)N2CCN(C3CC3)c3ccccc32)cnn1CC(C)C | 8,257 |
CCCc1cc(C(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2c2cc(OC)ccc2OC)[nH]n1 | 8,258 |
CC(C)NC(=O)C(C)NCc1cc(Cl)cc(Cl)c1 | 8,259 |
CCn1ccc(CN2C[C@H](O)[C@@H](N3CCCC3)C2)n1 | 8,260 |
CCN(C(=O)CNC(=O)Cc1cccc(Br)c1)c1cccc(C)c1 | 8,261 |
CC(C)C1CN(C)CCN1C(=O)Cc1c[nH]c2ccc(F)cc12 | 8,262 |
COc1cccc(C2=C(O)C(=O)N(c3ccc(OC)c(OC)c3)C2c2cn(C)c3ccc(OC)cc23)c1 | 8,263 |
FC(F)(F)c1ccncc1CNC1CCN(C2CC2)CC1 | 8,264 |
Cc1cccc(NC(=O)c2cc(Nc3ccc(C#N)cc3)ncn2)c1C | 8,265 |
O=C1C2CCCCC2C(=O)N1CC(=O)N1CCSCC1C1CC1 | 8,266 |
COc1ccc(NN=C2SC(=N)N=C2c2ccc(F)cc2)cc1S(=O)(=O)N1CCCCC1 | 8,267 |
ClCCc1nc2cc(Cl)c(Cl)cc2n1CC1CC1 | 8,268 |
Cc1cccc(C)c1OCCSCC(=O)Nc1ccc(Cl)cc1C(F)(F)F | 8,269 |
NC(=O)CCOc1cc(F)c(S(=O)(=O)Cl)cc1Br | 8,270 |
O=C(O)C1CC2CCC1N2S(=O)(=O)c1ccc2c(c1)CCO2 | 8,271 |
CC(CN)SCc1ccsc1 | 8,272 |
NS(=O)(=O)c1ccc(CNC(=O)C(=O)NCCc2ccc(O)cc2)cc1 | 8,273 |
COc1ccc(C(C)(C)CNC(=O)[C@@H](N)C(C)C)cc1 | 8,274 |
Brc1ccc(Sc2nnc3ccccn23)nc1 | 8,275 |
CCCCS(=O)(=O)N1CCC(C(=O)NCc2ccnc(N3CCOCC3)c2)CC1 | 8,276 |
Cc1ccc(C(CNC(=O)N2CCc3ccccc32)N2CCOCC2)o1 | 8,277 |
Cc1c(Br)ccc(S)c1N | 8,278 |
O=C(CNc1ccc(-n2cnnn2)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 | 8,279 |
CC1(C)[C@@H](CN)[C@@H]1c1cc([N+](=O)[O-])cc(C(F)(F)F)c1 | 8,280 |
N#CCC(=O)NCc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 | 8,281 |
N#Cc1cccn1CC1(CBr)CC1 | 8,282 |
COc1ccc(N/C=C(/C#N)C(=O)Nc2c(C)cc(C)cc2C)cc1Cl | 8,283 |
O=C(NCc1nc(-c2ccccc2)n[nH]1)Nc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1 | 8,284 |
CCCCN(CC)C(=O)N1CCCC(NC(=O)CC(c2ccccc2)c2ccccc2)C1 | 8,285 |
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)OC(C)C)ccc2C1=O | 8,286 |
NC(=O)c1ccc(OC(F)(F)F)c(F)c1Br | 8,287 |
C#CCN(CC(=O)O)C(=O)N1CCCC1(C)C | 8,288 |
O=C(CCC(=O)c1ccc2c(c1)CCC2)Nc1ccc2c(c1)C(=O)NC2 | 8,289 |
CC(C)(C)NC(=O)NC1CC2CC(CN)CC21 | 8,290 |
Cc1nn(CC(=O)NC2CCC(C)(C)c3ccccc32)c(=O)c2ccccc12 | 8,291 |
CCSc1nnc2c(n1)OC(/C=C/c1ccc(OC)cc1)Nc1ccc(Br)cc1-2 | 8,292 |
CN(C)c1ncc(C2(C(=O)O)CC(=O)C2)s1 | 8,293 |
Cc1cc(NC(=O)C(C)Cn2ccnc2)cc(O)c1C | 8,294 |
CCOC(=O)C1=C(C)C2(Br)C3C(=O)N(c4ccccc4[N+](=O)[O-])C(=O)C3C1(C)C1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)C12 | 8,295 |
Cc1nccc(C(=O)NCc2ccccc2)c1C | 8,296 |
CC(O)(CNC(=O)c1ccc(F)cc1Cl)C(=O)O | 8,297 |
CCN(CC)CCCNC(=O)c1ccc2cnn(Cc3ccc(F)cc3)c2c1 | 8,298 |
O=C(c1ccc(Cl)nc1)N1CCN(c2nc3ccccc3nc2-c2ccccc2)CC1 | 8,299 |
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