smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CC(C)(CCc1ccccc1)Nc1ncns1 | 3,200 |
Cc1cccc(C)c1OCCNc1ccc2c(c1)NC(=O)NC2 | 3,201 |
O=C(CCc1c[nH]c2ccccc12)OCC(=O)c1ccc2c(c1)OCCO2 | 3,202 |
Cc1ncoc1C(=O)N[C@@H]1COCC[C@H]1Oc1ccc(CO)cc1 | 3,203 |
C=CCOCC(O)CS(=O)CCCC | 3,204 |
CCC(C)(CNC(C)(C)C)Cc1ccc(F)cc1 | 3,205 |
CCCC1(C(=O)O)CCN(c2ccnc(C)c2)C1 | 3,206 |
Cc1cnn(C)c1C(N)C1CCOC1 | 3,207 |
Cc1cs/c(=N\C(=O)CCCCCn2cnc3ccccc3c2=O)[nH]1 | 3,208 |
CCCNC(C)(CCO)C1CCCCC1 | 3,209 |
O=C(O)CC(c1cccs1)C(F)(F)F | 3,210 |
COC1(c2cnnn2C)CN(C(=O)CC2CCC(F)(F)C2)C1 | 3,211 |
COc1ccccc1NC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1 | 3,212 |
COc1ncnc(OC)c1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1 | 3,213 |
CC(C)c1ccc(Nc2ccc(NC(=O)COc3ccccc3)nn2)cc1 | 3,214 |
Cc1c(N)cccc1C(=O)N1CCC(C)(O)CC1 | 3,215 |
COc1ccc(OC)c(NC(=O)OCCc2cccc(Br)c2)c1 | 3,216 |
O=C1CC[C@H](C(=O)N2CSC[C@H]2C(=O)O)N1 | 3,217 |
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C2CCCBr | 3,218 |
Cc1ccc(S(=O)(=O)NCCOc2ccc3nnc(-c4cccc(F)c4)n3n2)cc1C | 3,219 |
COc1ccc(CNC(=O)CCn2cnc3onc(-c4cccc(F)c4)c3c2=O)cc1 | 3,220 |
Cc1cccc(C(=O)N/N=C/C=C/c2ccco2)c1 | 3,221 |
Cc1ccc(NC(=O)Nc2cc(-c3ccccc3)n(C)n2)cc1 | 3,222 |
COC(=O)[C@@]12CC[C@H](N)[C@@H]1C2 | 3,223 |
C#CCN(CCC)C(=O)c1cccnc1C | 3,224 |
CC(C)c1noc2nc(C3CC3)cc(C(=O)N[C@H]3CCNC3)c12 | 3,225 |
Cc1nc(C(=O)N2CCCC2C(O)c2ccccc2)co1 | 3,226 |
Cc1ncc(C(=O)N2C[C@H]3CN(C4CCCN(C)C4=O)C[C@@]3(C)C2)s1 | 3,227 |
CCc1ccc(O)c(NS(=O)(=O)C(C)(C)C)c1 | 3,228 |
COCCn1ccc2cc(C(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)ccc21 | 3,229 |
COc1cccc2c1CCC2NC(=O)NC(C)c1nc[nH]n1 | 3,230 |
COc1ccc(-c2csc3ncnc(NCc4nnc[nH]4)c23)cc1 | 3,231 |
O=C(c1ccc(CO)nc1)N1CCC(c2ccc3cccnc3n2)C1 | 3,232 |
COC(=O)C1CN(C(C)c2ccc(OC)c(OC)c2)CCC1=O | 3,233 |
CCOC(=O)c1cnc(C(F)F)c(CN)c1C#N | 3,234 |
CCOc1cc(C2C(c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(OC)cc2OC)ccc1OC(C)C | 3,235 |
Cc1cc(C(C)(C)C)cc(C)c1CN(C)CC(C)C(=O)O | 3,236 |
O=C(CNc1nccs1)Nc1ccc(Cl)cc1Cl | 3,237 |
O=C(O)C1CCCC(C(=O)NCc2ccco2)C1 | 3,238 |
OC[C@]1(CNc2ncnc3c2CCC3)COC[C@@H]2CCCN21 | 3,239 |
Cc1ccc(Cn2nc(C)c(CCc3nc(C4(N)CCC4)no3)c2C)cc1 | 3,240 |
CCOC(=O)Cc1c(C#N)cc(C(F)(F)F)cc1SC(F)(F)F | 3,241 |
COc1cccc(-c2cc(CC3(O)CCN(Cc4cnn(C)c4C)CC3)on2)c1 | 3,242 |
O=C(c1ccc(-c2cc(CO)ccn2)cc1)N1CC(O)C1 | 3,243 |
Cn1cnc(S(=O)(=O)N2CCCC2c2nccn2C)c1 | 3,244 |
Cc1ccccc1NC(=O)Nc1ccn2nccc2c1 | 3,245 |
Cc1ncccc1NC(=O)CC(N)C(C)C | 3,246 |
CCc1ccc2nc(-c3ccccc3)nc(SCC(=O)N3CCC(C)CC3)c2c1 | 3,247 |
NS(=O)(=O)c1ccccc1NN1CCCCC1 | 3,248 |
Cc1cnc2c(cnn2CC(=O)NC(C)(C)c2cccc(F)c2)c1 | 3,249 |
O=C(O)C(c1c[nH]c2ccc(Cl)cc12)N1CCN(C2CCS(=O)(=O)C2)CC1 | 3,250 |
O=C(c1c(O)ccc2ccccc12)N1CCC(F)(F)C1 | 3,251 |
CC(C1CC1)n1cc(NC(=O)N2CCC3(CC2)CNC(=O)N3C)cn1 | 3,252 |
CCN(CC)CCN(Cc1ccccc1)c1cc(Cl)nc(N)n1 | 3,253 |
CCC(NC(=O)C(CNC(=O)OCC1c2ccccc2-c2ccccc21)CC1CCCC1)C(=O)O | 3,254 |
COc1ccc(CN2CCN(c3nc4ccccc4c4nnc(-c5ccco5)n34)CC2)cc1 | 3,255 |
CC1(C)CCCN1Cc1nnc(N)s1 | 3,256 |
Cc1c(Cl)cncc1NC(=O)NCc1cccc2c1CCNC2 | 3,257 |
Cn1cc(-c2cccc(CNC(=O)c3ccc[nH]3)c2)cn1 | 3,258 |
CC(=O)Nc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N | 3,259 |
CCNc1nc(NCC)nc(C(=O)OCCO)n1 | 3,260 |
CCC(C(=O)O)N1C(=O)/C(=C\c2nc3ccccc3[nH]2)SC1=S | 3,261 |
Cc1ccsc1CN1CCCCCNC(=O)CC1c1ccccc1 | 3,262 |
Cc1cc(OCCCC(=O)N2CCC(CC(=O)O)CC2)ccc1Cl | 3,263 |
O=S(=O)(CCCC(F)(F)F)Nc1cccc(-n2ccnn2)c1 | 3,264 |
COc1ccc(-c2nnc(SCC(=O)NC(C)C)o2)cc1OC | 3,265 |
CN(Cc1cccc(C(=O)O)c1)Cc1cnccn1 | 3,266 |
CC1(C)CNC(=O)C1NC(=O)c1nccnc1Cl | 3,267 |
COc1cccc2c(=O)n(CC(=O)Nc3cccc(C)c3C)ccc12 | 3,268 |
CCn1cc(C2CN(S(=O)(=O)c3ccc(C#N)cc3Cl)CCO2)cn1 | 3,269 |
O=C(c1ccco1)N1CCN(CCBr)CC1 | 3,270 |
COC(=O)Cc1c(C(F)(F)F)cc(Br)cc1C(F)(F)F | 3,271 |
COc1ccccc1CNC(=O)c1cccnc1Cl | 3,272 |
Cc1cccc(CCNC(=O)NC(C)Oc2ccc(Cl)cc2)c1 | 3,273 |
CCN(CC)C(=O)c1cc(C(=O)Nc2c(F)c(F)c(Br)c(F)c2F)n(C)n1 | 3,274 |
COCC(Cl)CN(C)c1ncnc2sccc12 | 3,275 |
Cc1cccc(NC(=O)c2ccc(Nc3ccc(F)cc3F)nc2)c1C | 3,276 |
COC(=O)c1cccc(NC(=O)CN(C)CC2COc3ccccc3O2)c1 | 3,277 |
CN(Cc1ccc2ccccc2c1)C(=O)CCN | 3,278 |
O=C1NCCN(CC(=O)N2CCOCC2)C1c1ccccc1Cl | 3,279 |
CCOC(=O)C1(C(=O)O)CCN(CC2CC2)CC1 | 3,280 |
CCCCN1C(=O)C(c2ccc(F)cc2)=C(N2CCN(CCO)CC2)C1=O | 3,281 |
COC(=O)c1ccc(-c2ccco2)n1CC(=O)NCc1cccc(OC)c1OC | 3,282 |
O=C(NCCc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1 | 3,283 |
Cc1ccc(CCC(=O)N2CCCC(NC(=O)CC(c3ccccc3)c3ccccc3)C2)cc1 | 3,284 |
Cc1cc(NC(=O)C2CCc3nc(-c4ccncc4)sc3C2)no1 | 3,285 |
Nc1ccc(Oc2ccc(Oc3ccc(N)cc3)c(-c3ccccc3)c2)cc1 | 3,286 |
Clc1cccc(Cl)c1Cn1nccc1NC1CCOC1 | 3,287 |
CC1=CCN(S(=O)(=O)CBr)CC1 | 3,288 |
CCN(CC)c1ccc(N(CC(=O)Nc2cccc(C)c2)S(C)(=O)=O)cc1 | 3,289 |
CC(C)CC1CN(c2c(Cl)cccc2Cl)CCN1 | 3,290 |
FC1(F)CC(C(Cl)Cc2ncc[nH]2)C1 | 3,291 |
CN(Cc1cc(-c2cccnc2)no1)C(=O)Cc1cn(C)c2ccccc12 | 3,292 |
CCc1cc(C(=O)NCc2snc(OC)c2Br)c(C)nn1 | 3,293 |
CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1N1CCOCC1 | 3,294 |
CC(=O)N1CCc2cc(S(=O)(=O)NCc3cc(C)n(C4CC4)c3C)ccc21 | 3,295 |
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1 | 3,296 |
Cc1cc(=O)cc(C(=O)N2CCC(c3ncncc3C)CC2)o1 | 3,297 |
CCOC(=O)C1CCN(C(=O)c2c3c(cn(-c4ccc(C)cc4)c2=O)C(=O)CC(C)(C)C3)CC1 | 3,298 |
O=C(N/N=C\c1ccc(Cl)cc1)c1cccn(Cc2ccc(Cl)cc2)c1=O | 3,299 |
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