Pubchem CID
int64 28.3M
56.5M
| SMILES
stringlengths 3
1.87k
|
|---|---|
56,461,182 | CC1=C(SC(=C1)NC(=O)C2=CC=CC=C2Cl)C(=O)N3CCCC(C3)N(C)C |
56,461,183 | CCN(CC)C1=NC2=C(S1)C=C(S2)C(=O)NC3=C(C=CC=C3F)N4CCCC4 |
56,461,184 | CC1=NOC2=C1C(=CC(=N2)C3=CC=CC=C3C(F)(F)F)C(=O)N4CCCC(C4)N(C)C |
56,461,185 | CN(C)C1CCCN(C1)C(=O)/C=C/C2=CC=C(S2)C3=CC=CC=C3F |
56,461,186 | CN(C)C1CCCN(C1)C(=O)/C=C/C2=C(C=CC(=C2)Cl)Cl |
56,461,187 | CN(C)C1CCCN(C1)C(=O)C2=CN(N=C2C3=CC(=CC=C3)OC)CC4=CC=CC=C4 |
56,461,188 | CC1=NN(C2=C1C=C(S2)C(=O)N3CCCC(C3)N(C)C)CC4=CC=C(C=C4)F |
56,461,189 | CN(C)C1CCCN(C1)C(=O)C2=CC3=C(C=C2)C(=O)N(C(=S)N3)CCCOC |
56,461,190 | CCN(CC)S(=O)(=O)C1=C(C=CC(=C1)C(=O)N2CCCC(C2)N(C)C)Cl |
56,461,191 | CN(C)C1CCCN(C1)C(=O)CC2=C(N=C(S2)C3=CC=CC=C3)C4=CC=CS4 |
56,461,192 | CN(C)C1CCCN(C1)C(=O)CCC2=CC=C(C=C2)S(=O)(=O)N3CCCCC3 |
56,461,193 | CN(C)C1CCCN(C1)C(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F |
56,461,194 | CC1=CC(=C(N1C2=CC=C(C=C2)F)C)C(=O)N3CCCC(C3)N(C)C |
56,461,195 | CN(C)C1CCCN(C1)C(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3)F)F |
56,461,196 | C1=CC=C(C=C1)NC2=C(C=C(C=C2)C(=O)NCCCC3=NC(=CS3)C4=CC=NC=C4)[N+](=O)[O-] |
56,461,197 | C1=CSC(=C1)C2=CSC3=C2C(=O)N(C=N3)CC(=O)NCCCC4=NC(=CS4)C5=CC=NC=C5 |
56,461,198 | CC1=CC=C(S1)C(=O)NCC(=O)NCCCC2=NC(=CS2)C3=CC=NC=C3 |
56,461,199 | CCCN(CC(=O)NC1=C(C(=C(C=C1)F)F)F)C(=O)/C=C(/C2=CC=CC=C2)\C(F)(F)F |
56,461,200 | C1=CC=C(C=C1)CN(C2=CC=CC=C2)C(=O)C3=CC4=C(C=C3)N=C(N4)C(F)F |
56,461,202 | C1CCN(C1)C(C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)C4=NC=CS4 |
56,461,203 | CCC(C)N(CC1=CC=CC=C1)C(=O)C2=CC3=C(C=C2)N=C(N3)C(F)F |
56,461,204 | CCN1CCN(CC1)C2=CC=CC=C2NC(=O)/C=C(/C3=CC=CC=C3)\C(F)(F)F |
56,461,205 | C1CCN(C1)C(C2=CC=CC=C2)C(=O)N3CCN(CC3)S(=O)(=O)C4=C(C=C(C=C4)F)F |
56,461,206 | C1CN(CCN1C(=O)C2=CC3=C(C=C2)N=C(N3)C(F)F)S(=O)(=O)C4=C(C=C(C=C4)F)F |
56,461,207 | C1CSC2=C(C1NC(=O)/C=C(/C3=CC=CC=C3)\C(F)(F)F)C=C(C=C2)F |
56,461,208 | COC1=CC=CC(=C1OC)CN2C(=CC=N2)NC(=O)C3=CC4=C(C=C3)N=C(N4)C(F)F |
56,461,209 | CCOC(=O)C1=NN(C(C1)C(=O)NC2(CCCCC2)C3=NOC(=N3)C)C4=CC=CC=C4 |
56,461,210 | CC1C2=CC3=C(C=C2C4(CCCC4)CN1C(=O)C5=CC6=C(C=C5)N=C(N6)C(F)F)OCCO3 |
56,461,211 | COC(=O)C1=CC2=C(C=C1)N(CC2)C(=O)CCC3=CC(=CC=C3)OC4CCCC4 |
56,461,212 | COC(=O)C1=CC2=C(C=C1)N(CC2)C(=O)/C=C(/C3=CC=CC=C3)\C(F)(F)F |
56,461,213 | C1CCC2=NN=C(N2CC1)C3=C(C=CC(=C3)NC(=O)C4=CC5=C(C=C4)N=C(N5)C(F)F)Cl |
56,461,214 | C1CCC2=NN=C(N2CC1)C3=C(C=CC(=C3)NC(=O)C4=CN5C=CN=C5C=C4)Cl |
56,461,215 | CC(C)CC(=O)N1CC2=CC=CC=C2CC1C(=O)NC(C)C3=CC=CC=C3Br |
56,461,216 | CC(C1=CC2=CC=CC=C2C=C1)NC(=O)C3=CC4=C(C=C3)N=C(N4)C(F)F |
56,461,217 | CC(=O)NCC1=CC=C(S1)C2=CSC(=N2)NC(=O)CCC3=CC(=CC=C3)OC4CCCC4 |
56,461,218 | CC(=O)NCC1=CC=C(S1)C2=CSC(=N2)NC(=O)/C=C(/C3=CC=CC=C3)\C(F)(F)F |
56,461,219 | CCOC1=CC=CC2=C1OC(=C2)C(C)NC(=O)C3=CC4=C(C=C3)N=C(N4)C(F)F |
56,461,220 | CC(C)(C)C1=CC=C(C=C1)CN2C(=CC=N2)NC(=O)C3=CC4=C(C=C3)N=C(N4)C(F)F |
56,461,221 | C1COC2=C(O1)C=C(C=C2Cl)CCNC(=O)C3=CC4=C(C=C3)N=C(N4)C(F)F |
56,461,222 | C1COC2=C(O1)C=C(C=C2Cl)CCNC(=O)/C=C(\C3=CC=CC=C3)/C(F)(F)F |
56,461,223 | C1=CC=C(C=C1)C(C2=CC=CC=N2)OC(=O)/C=C(\C3=CC=CC=C3)/C(F)(F)F |
56,461,224 | CCOC(=O)C1=NN(C(C1)C(=O)OC(C2=CC=CC=C2)C3=CC=CC=N3)C4=CC=CC=C4 |
56,461,225 | CCOC(=O)C1=NN(C(C1)C(=O)NC2=CC3=C(C=C2)N=C(O3)C)C4=CC=CC=C4 |
56,461,226 | CC1=NN(C(=C1)NC(=O)/C=C(/C2=CC=CC=C2)\C(F)(F)F)CC3=CC=CC=C3 |
56,461,227 | COC1=C(C=C(C=C1)NC(=O)C(C2=CC=CC=C2)N3CCCC3)OC4CCCC4 |
56,461,228 | C1CC(C2=C(C1)N(N=C2)CC3=CC=CC=C3)NC(=O)/C=C(\C4=CC=CC=C4)/C(F)(F)F |
56,461,229 | CC(C)CC(=O)N1CC2=CC=CC=C2CC1C(=O)N(C)CCOC3=CC=CC=C3F |
56,461,230 | CC(C)CC(=O)N1CC2=CC=CC=C2CC1C(=O)NC3CCSC4=C3C=C(C=C4)F |
56,461,231 | C1CN(CCC1NC(=O)C2=CC3=C(C=C2)N=C(N3)C(F)F)CC(=O)NC4=CC=CC=C4 |
56,461,232 | CC(C)CC(=O)N1CC2=CC=CC=C2CC1C(=O)NCC3=C(C=CC(=C3)OC)OC |
56,461,233 | CCOC(=O)C1=NN(C(C1)C(=O)NC(C)C2=CC=C(C=C2)NC(=O)C3CC3)C4=CC=CC=C4 |
56,461,234 | CC(C)CC(=O)N1CC2=CC=CC=C2CC1C(=O)NC3=CC=CC(=C3)CN4CCCC4=O |
56,461,235 | CCN(CC1=CC(=CC=C1)NC(=O)/C=C(/C2=CC=CC=C2)\C(F)(F)F)C(=O)C(F)(F)F |
56,461,236 | C1=CC=C(C=C1)/C(=C\C(=O)NC2=CC=CC=C2N3C=CC=N3)/C(F)(F)F |
56,461,237 | C1=CC2=NN(C(=O)N2C=C1)CC3=CC(=CC=C3)NC(=O)C4=CN5C=CN=C5C=C4 |
56,461,238 | C1=CC=C(C=C1)/C(=C\C(=O)NC2=CC=CC(=C2)CN3C(=O)N4C=CC=CC4=N3)/C(F)(F)F |
56,461,239 | C1CCOC(C1)COC2=CC=CC=C2NC(=O)/C=C(\C3=CC=CC=C3)/C(F)(F)F |
56,461,240 | CCCN(C1CCC2=CC=CC=C2C1)C(=O)C3=CC4=C(C=C3)N=C(N4)C(F)F |
56,461,241 | CC(C)CC(=O)N1CC2=CC=CC=C2CC1C(=O)NCC(=O)NC3=C(C(=C(C=C3)F)F)F |
56,461,242 | CC1=CC(=C(C(=C1)C)NC(=O)CNC(=O)C2CC3=CC=CC=C3CN2C(=O)CC(C)C)C |
56,461,243 | CC1=C(C=C(C=C1)NC(=O)C2CC3=CC=CC=C3CN2C(=O)CC(C)C)N4C=NN=N4 |
56,461,244 | CC(C)CC(=O)N1CC2=CC=CC=C2CC1C(=O)N3CCN(CC3)S(=O)(=O)C4=CN=CC=C4 |
56,461,245 | C1=CC=C(C=C1)C(C2=CC=C(C=C2)F)NC(=O)C3=CC4=C(C=C3)N=C(N4)C(F)F |
56,461,246 | C1=CC=C2C(=C1)C=CC=C2CN3C(=CC=N3)NC(=O)C4=CC5=C(C=C4)N=C(N5)C(F)F |
56,461,247 | CC1=C(C=CC(=C1)Cl)S(=O)(=O)NC2=CC=CC=C2SC3=NC=CN3C |
56,461,248 | CC1=C(C=CC=C1Cl)S(=O)(=O)NC2=CC=CC=C2SC3=NC=CN3C |
56,461,249 | CC(C)CC(=O)N1CC2=CC=CC=C2CC1C(=O)NC3CCCN(C3)C4=NC=CC=N4 |
56,461,250 | CC(C)CC(=O)N1CC2=CC=CC=C2CC1C(=O)NC3=CC=C(C=C3)CN4C=CC=CC4=O |
56,461,251 | CC1=NN=NN1C2=CC(=C(C=C2)F)NS(=O)(=O)C3=CC4=C(C=C3)OCC4 |
56,461,252 | CC1=NN=NN1C2=CC(=C(C=C2)F)NS(=O)(=O)C3=C(C=CC(=C3)Br)OC |
56,461,253 | CN(C)C(=O)SC1=CC=CC=C1NS(=O)(=O)C2=CC(=C(C=C2)OC)Cl |
56,461,254 | CC(=O)NC1=CC(=C(C=C1)NS(=O)(=O)C2=CC(=C(C=C2)F)F)Cl |
56,461,255 | CC1=CC(=CC(=C1C)S(=O)(=O)NC2=CC(=NC=C2)SC3=CC=CC=N3)[N+](=O)[O-] |
56,461,256 | C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)NC3=CC(=NC=C3)SC4=CC=CC=N4 |
56,461,257 | CC1=CC=NC2=NC(=NN12)C(=O)NCC3=CC=CC=C3C4=CC=C(C=C4)CN5C=CC=N5 |
56,461,258 | CC12CCC(=O)N1C(CS2)C(=O)NCC3=CC=CC=C3C4=CC=C(C=C4)CN5C=CC=N5 |
56,461,259 | C1CC(CN(C1)C(=O)NC2=CC=CC=C2)C(=O)NCC3=CC=CC=C3C4=CC=C(C=C4)CN5C=CC=N5 |
56,461,260 | COC1=C(C=C(C=C1)/C=C/C(=O)NCC2=CC=CC=C2C3=CC=C(C=C3)CN4C=CC=N4)OC |
56,461,265 | CCC1=NC(=C(S1)C(=O)NC2=C(C=CC(=C2)C(=O)OC)C(=O)OC)C |
56,461,266 | CC1=CC(=C(N1C2=CC(=CC=C2)OC)C)C(=O)NC3=NC(=CS3)C4=CNC(=C4)C(=O)N |
56,461,267 | CC1=C(C(=O)N(N=C1C)C)C2=NC(=C(S2)C(=O)NC3=NC(=CS3)C4=CNC(=C4)C(=O)N)C |
56,461,268 | C1=CC2=C(C=C1Cl)C(=C(N2)C(=O)NC3=NC(=CS3)C4=CNC(=C4)C(=O)N)Cl |
56,461,269 | CC1=CC(=CC=C1)NC(=O)N2CCCC(C2)C(=O)N(C)C(C)C3=CC(=CC=C3)S(=O)(=O)N |
56,461,270 | CC(C1=CC(=CC=C1)S(=O)(=O)N)N(C)C(=O)/C=C/C2=C(C=CC(=C2)Cl)OC |
56,461,271 | CC(C1=CC(=CC=C1)S(=O)(=O)N)N(C)C(=O)C2=NN(C3=C2CCC3)C4=CC=CC=C4F |
56,461,272 | CC(C1=CC(=CC=C1)S(=O)(=O)N)N(C)C(=O)C2=CN(N=C2)C3=CC=C(C=C3)[N+](=O)[O-] |
56,461,273 | CC(C1=CC(=CC=C1)S(=O)(=O)N)N(C)C(=O)C2=CC(=C(C=C2)F)S(=O)(=O)N3CCCC3 |
56,461,274 | CC1C(=O)N(NC(=N1)C(=O)N(C)C(C)C2=CC(=CC=C2)S(=O)(=O)N)C3=CC=CC=C3 |
56,461,275 | CC(C1=CC(=CC=C1)S(=O)(=O)N)N(C)C(=O)CN2C(=O)C3(CCC(CC3)C(C)(C)C)NC2=O |
56,461,276 | CC(C1=CC(=CC=C1)S(=O)(=O)N)N(C)C(=O)C2=CC(=C(C=C2)NC3=CC=CC=C3)[N+](=O)[O-] |
56,461,277 | CC1=C(C=C(C=C1)N2C=NN=C2SCC(=O)N(C)C(C)C3=CC(=CC=C3)S(=O)(=O)N)C |
56,461,278 | CC1=C(SC2=C1C(=O)N(C=N2)CCC(=O)N(C)C(C)C3=CC(=CC=C3)S(=O)(=O)N)C |
56,461,279 | CC(C1=CC(=CC=C1)S(=O)(=O)N)N(C)C(=O)C2=CC=C(C=C2)S(=O)(=O)NCCOC |
56,461,280 | CC(C1=CC(=CC=C1)S(=O)(=O)N)N(C)C(=O)/C=C/C2=CC(=CC=C2)OCC3=CC=CC=C3 |
56,461,281 | CC(C1=CC(=CC=C1)S(=O)(=O)N)N(C)C(=O)CC2=CC=C(S2)S(=O)(=O)N3CCCC3 |
56,461,282 | CC(C1=CC(=CC=C1)S(=O)(=O)N)N(C)C(=O)C2=CC(=C(C(=C2)OC)OC)OC |
56,461,283 | CC(C1=CC(=CC=C1)S(=O)(=O)N)N(C)C(=O)CCN2C(=O)C3(CCCCC3)NC2=O |
56,461,284 | CC1=NC(=CS1)COC2=CC=CC(=C2)C(=O)N(C)C(C)C3=CC(=CC=C3)S(=O)(=O)N |
56,461,285 | CC(C1=CC(=CC=C1)S(=O)(=O)N)N(C)C(=O)C2=C(C=CC(=C2)F)Br |
56,461,286 | CC1=C(C=C(C=C1)C(=O)CCC(=O)N(C)C(C)C2=CC(=CC=C2)S(=O)(=O)N)C |
Subsets and Splits