id stringlengths 1 40 | image imagewidth (px) 4 5.02k | SMILES stringlengths 3 337 | dataset_name stringclasses 8 values | synthetic bool 2 classes |
|---|---|---|---|---|
US07323448-20080129-C00047 | CC(CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C | chemdraw | true | |
USRE039991-20080101-C00307 | COC1=CC=NC(C(=O)NC2=CC=CC(OC3=CC=C(C)C=C3)=C2)=C1O | chemdraw | true | |
US07319109-20080115-C00110 | COC(=O)C1=CC=CC(OCC2=CC=C(OCC3=C(C(C)C)ON=C3C3=CC=CC=C3OC(F)(F)F)C=C2C)=C1 | chemdraw | true | |
US07319111-20080115-C00039 | CC1=CC(C)=C(N2CCCC2)C(C)=C1NS(=O)(=O)C1=CC=CC=C1Cl | chemdraw | true | |
US07314887-20080101-C00137 | CCC1=CC=C(N2C(=O)/C(=N\NC3=CC=CC(C4=CC=CC(C(=O)O)=C4)=C3O)C3=CC(F)=CC(F)=C32)C=C1 | chemdraw | true | |
US07314874-20080101-C00396 | COC1=CC=C(NC(=O)C2=CC=C(C(=N)N3CCCC3)C=C2)C(C(=O)NC2=CC=C(Br)C=N2)=C1 | chemdraw | true | |
US07314874-20080101-C00431 | N=C(N)C1=CC=C(C(=O)NC2=CC=C(OCC(=O)O)C=C2C(=O)NC2=CC=C(Cl)C=N2)C(F)=C1 | chemdraw | true | |
US07317012-20080108-C00025 | ClC1=CC=C(C2=CC(Cl)=NN=C2Cl)C=C1 | chemdraw | true | |
US07314874-20080101-C00347 | CN(C)C(=N)C1=CC=CC=C1C1=CC=C(C(=O)NC2=CC=CC=C2C(=O)NC2=CC=C(Cl)C=N2)C=C1 | chemdraw | true | |
US07317101-20080108-C00172 | CNC(=N)NN=CC1=CC=C(O)C(O)=C1 | chemdraw | true | |
USRE039991-20080101-C00471 | COC1=CC=NC(C(=O)NC2CC(C)(C)C=CC=C2C)=C1OC(C)=O | chemdraw | true | |
US07314934-20080101-C00028 | CSC1=NC(NC2=C(F)C=CC=C2F)=C(C=O)C(C2=CC=C(F)C=C2C)=N1 | chemdraw | true | |
US07314693-20080101-C00703 | CC1=CC(O)=C2CC=CCC2=C1O | chemdraw | true | |
US07314871-20080101-C00336 | CCCC1=NC(C)=C2C(=O)NC(C3=CC(S(=O)(=O)N(CC(C)C)CC(C)C)=CC=C3OCC)=NN12 | chemdraw | true | |
US07314887-20080101-C00220 | CC1=CC(C)=CC(N2C(=O)/C(=N\NC3=CC=CC(C4=CC=CC(C(C)(C)C(=O)O)=C4)=C3O)C3=CC=C(C(F)(F)F)C=C32)=C1 | chemdraw | true | |
US07319108-20080115-C00112 | CN(C)C1CCN(C2=CC=C(C3=NOC(CNC(=O)C4=CC=C(F)C=C4)=N3)C=C2)C1 | chemdraw | true | |
US07319109-20080115-C00099 | CC1=CC(OCC2=C(C(C)C)ON=C2C2=CC=CC=C2OC(F)(F)F)=CC=C1N(C)S(=O)(=O)C1=CC=CC(C(=O)O)=C1 | chemdraw | true | |
USRE039991-20080101-C00529 | COC1=CC=NC(C(=O)N[C@H]2COC(=O)[C@H](CC3=CC=CC=C3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)=C1OC(=O)C1=CC=C(F)C(F)=C1 | chemdraw | true | |
US07319104-20080115-C00072 | CCC1=CN=C(N(CCC2=CC=C(OC(C)(C)C(=O)O)C=C2)CC2=CC=C(C#N)C=C2)N=C1 | chemdraw | true | |
US07314883-20080101-C00282 | O=C(N[C@@H](CC(=O)N1CCC(N2CC3=CC=CC=C3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)C1=CC=C(O)C=C1 | chemdraw | true | |
USRE039991-20080101-C00148 | COC1=CC=NC(C(=O)NC2CC(C)(C)CC3(C2)CC3(F)F)=C1O | chemdraw | true | |
US07320973-20080122-C00018 | Cl[C@@H]1CCCN(CCC2=CC=CN=C2)C1 | chemdraw | true | |
US07314885-20080101-C00017 | O=C(NC[C@@H]1CCCO1)C1=CC(C2=C(C3=CC=CC(F)=C3F)ON=C2)=CN1 | chemdraw | true | |
US07317110-20080108-C00012 | O=C1OC(=O)C2=CC(C3=CC=C4C(=O)OC(=O)C4=C3)=CC=C12 | chemdraw | true | |
US07314879-20080101-C00132 | O=C(NC(CC1=CC=C(Cl)C=C1)C(=O)O)C1=CC2=CC=CC=C2C=N1 | chemdraw | true | |
US07317032-20080108-C00127 | CCN(CC)CCN(CC1=CC=CC=C1)S(=O)(=O)NCCC1=C(C2=CC=C(OC)C=C2)NC(C2=CC=CC=C2)=N1 | chemdraw | true | |
US07314883-20080101-C00144 | COC(=O)C(CC1=CC(Cl)=C2NN=CC2=C1)NC(=O)N1CCC(N2CC3=CC=CC=C3NC2=O)CC1 | chemdraw | true | |
US07314934-20080101-C00170 | CC1=CC(F)=CC=C1C1=NC(NC(C)(CO)CO)=NC2=C1C=CC(=O)N2C1=C(F)C=CC=C1F | chemdraw | true | |
US07319104-20080115-C00413 | CC(C)(OC1=CC=C(CCN(CC2=CC=C(C(F)(F)F)C=C2C(F)(F)F)C2=NC(C3=CC=C(F)C=C3)=CS2)C=C1)C(=O)O | chemdraw | true | |
US07314937-20080101-C00394 | O=C(C1=CC=CC(OCCCN2CCCC2)=C1)N1CCC[C@H]1CN1CCCC1 | chemdraw | true | |
US07320974-20080122-C00011 | C=CCCC[C@@H]1C[C@@H](NC(=O)/C=C(/C)CCC=C)C[C@](O)([C@@H]2CSC(=O)N2)O1 | chemdraw | true | |
US07319104-20080115-C00365 | CC(C)(OC1=CC=CC(CCCN(CC2=CC=C(C(F)(F)F)C=C2)C2=NOC(C3CCC3)=N2)=C1)C(=O)O | chemdraw | true | |
US07314937-20080101-C00345 | CCN1CCCC(OC2=CC=C(C(C)NCCN(C)C)C=C2)C1 | chemdraw | true | |
US07316472-20080108-C00031 | CCC(OC1=CC=C(C(C)(C)CC)C=C1C(C)(C)CC)C(=O)NC1=CC=C2N=C(C)SC2=C1 | chemdraw | true | |
USRE039991-20080101-C00199 | COC1=CC=NC(C(=O)NC2C3CC4C(C3Cl)C42)=C1O | chemdraw | true | |
US07314883-20080101-C00253 | CC1=CC(CC(CC(=O)N2CCC(N3CC4=CC=CC=C4NC3=O)CC2)C(=O)N2CCC(C)CC2)=CC2=C1NN=C2 | chemdraw | true | |
US07320977-20080122-C00133 | C[NH+]1CCN(C2=C(OC3=CC=C(C4=CC=C(O)C=C4)C=C3)C(=O)N(C3=CC=C(Cl)C=C3)N=C2)CC1.[Cl-] | chemdraw | true | |
US07314874-20080101-C00569 | NC1=NC=CC2=CC=C(OC3=CC=C(F)C=C3NC(=O)C3=CC=C(C4=CC=CC=C4S(N)(=O)=O)C=C3)C=C12 | chemdraw | true | |
US07317022-20080108-C00045 | CC(C)N1C(=O)N(C(=O)NC2CC3CCC(C2)N3C[C@@H](O)CN(C)S(=O)(=O)C2=CN(C)C=N2)C2=CC=CC=C21 | chemdraw | true | |
US07319109-20080115-C00048 | COC(=O)C1=CC=C(CN(C)C2=CC=C(OCC3=C(C(C)C)ON=C3C3=CC=CC=C3OC(F)(F)F)C=C2C)C=C1 | chemdraw | true | |
US07314871-20080101-C00179 | CCCC1=NC(C)=C2C(=O)NC(C3=CC(S(=O)(=O)NCCN4CCCCC4)=CC=C3OCC)=NN12 | chemdraw | true | |
US07317032-20080108-C00230 | O=CC1=CC=C(S(=O)(=O)NCCCC2=C(C3=CC=CC=C3)NC(C3=CC=CC=C3)=N2)C=C1 | chemdraw | true | |
US07319104-20080115-C00241 | CC(C)C1=CC=C(N(CCC2=CC=C(OC(C)(C)C(=O)O)C=C2)CC2=CC=C(C(F)(F)F)C=C2)N=C1 | chemdraw | true | |
US07314889-20080101-C00082 | CCOC(=O)C(CC1=CC=C(NC/C=C/C2=CC=C(OS(C)(=O)=O)C=C2)C=C1)OCC | chemdraw | true | |
US07314937-20080101-C00261 | CCCN(CCC)[C@@H](C)C(=O)NCC1=CC=C(OCCCN(CC)CC)C=C1 | chemdraw | true | |
US07314934-20080101-C00085 | CC1=CC(F)=CC=C1C1=NC(NC(CO)CO)=NC2=C1C=CC(=O)N2C1CC1 | chemdraw | true | |
US07323286-20080129-C00108 | CCC(CC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)C(F)(F)F)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F | chemdraw | true | |
US07320835-20080122-C00017 | FC1=CC=C(C2=CC(N3C=CC=C3)=CC=N2)C(F)=C1 | chemdraw | true | |
US07323533-20080129-C00012 | FC(F)(F)C1=CC=CC(Br)=C1 | chemdraw | true | |
US07317028-20080108-C00533 | NC1=CC=C(OCC2CN(C3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(=O)O2)C=C1 | chemdraw | true | |
US07317017-20080108-C00028 | CCCN1C(=O)C2=C(N=C(C3=CC=C(O)C=C3)N2C(=O)OC(C)(C)C)N(CCC)C1=O | chemdraw | true | |
US07320972-20080122-C00066 | O=C1[C@H](CC[C@H](O)C2=CC=C(F)C=C2)[C@@H](C2=CC=C(C3=CC=CC(CO)=C3)C=C2)N1C1=CC=C(F)C=C1 | chemdraw | true | |
US07314693-20080101-C00468 | C.C.CC/C(C)=C/CC1=CC(O)=C(C)C=C1O | chemdraw | true | |
US07319104-20080115-C00187 | CC(C)(OC1=CC=C(CCN(CC2=CC=C(C(F)(F)F)C=C2)C2=NC=C(C3=CC=CC(C(F)(F)F)=C3)C=N2)C=C1)C(=O)O | chemdraw | true | |
US07317006-20080108-C00010 | CSC1=NC(C2=CC=CC([N+](=O)[O-])=C2)=C(C#N)C(=O)N1 | chemdraw | true | |
US07319108-20080115-C00036 | CN(C)C1CCN(C2=CC=C(C3=NN=C(COC4=CC=C(OC(F)(F)F)C=C4)O3)C=C2)C1 | chemdraw | true | |
US07319111-20080115-C00094 | CCCC1=CC=C(S(=O)(=O)NC2=C(C)C=C(C)C(N3CCCC3)=C2C)C=C1 | chemdraw | true | |
US07314886-20080101-C00011 | CCC1=CC(C2=CC=C3OCOC3=C2)=CC2=C1NC1=C2CCOC1(CC)CCO | chemdraw | true | |
US07319104-20080115-C00156 | CCC1=CN=C(N(CCC2=CC=C(OC(C)(C)C(=O)O)C(F)=C2)CC2=CC=C(C(F)(F)F)C=C2)N=C1 | chemdraw | true | |
US07314883-20080101-C00401 | NC1=CC=C(O)C=C1CNC1CCN(CC2=CC=CC=C2)CC1 | chemdraw | true | |
US07314938-20080101-C00134 | CS(=O)(=O)C1=CC=CC(C[C@H](NC(=O)C2=C(Cl)C=C(CCCC3=CC=C4C=NNC4=C3)C=C2Cl)C(=O)O)=C1 | chemdraw | true | |
US07314949-20080101-C00039 | CC(C)C(=O)OCC(C)(C)C(OC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1)C(C)C | chemdraw | true | |
US07317028-20080108-C00245 | CCN(CC)C(=O)C1=CC=CN=C1 | chemdraw | true | |
US07314934-20080101-C00054 | CSC1=NC(C2=CC=CC=C2F)=C2C=CC(=O)N(C(C)C)C2=N1 | chemdraw | true | |
US07318966-20080115-C00050 | CC1=CC=CC=C1C1=C2C=CC=CC2=C(C2=CC=CC=C2C)O1 | chemdraw | true | |
US07314889-20080101-C00053 | CC(C)(C)OC(=O)N(C1=CC=C(CCCOS(C)(=O)=O)C=C1)S(C)(=O)=O | chemdraw | true | |
US07319104-20080115-C00290 | CNC1=NC(C2=CC=C(CN(CCC3=CC=C(OC(C)(C)C(=O)O)C=C3)C3=NC4=CC=CC=C4O3)C=C2)=NO1 | chemdraw | true | |
US07316739-20080108-C00404 | CCOC1=CC(N=NC2=C(S(=O)(=O)ON)C=C3C=CC(N)=CC3=C2O)=C(OCC)C=C1N=NC1=CC=CC([PH](=O)NOON)=C1 | chemdraw | true | |
US07317025-20080108-C00030 | CC(=O)N1CCC2=CC=C(N(C(=O)/C=C/C3=CSC=C3)C3CCN(CC4=CC=CC=C4)CC3)C=C21 | chemdraw | true | |
US07314883-20080101-C00559 | CC1=CC(CC(NC(=O)N2CCC(N3CC4=CC=CC=C4NC3=O)CC2)C(=O)OC2(C)CCCCC2)=CC2=C1NN=C2 | chemdraw | true | |
US07321033-20080122-C00057 | CCOC(=O)NCOC1=NC(N)=NC2=C1SC(=O)N2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | chemdraw | true | |
USRE039991-20080101-C00555 | COC(=O)CCCCCCC(=O)OC1=C(OC)C=CN=C1C(=O)N[C@H]1COC(=O)[C@H](CC2=CC=CC=C2)[C@@H](OC(=O)C(C)C)[C@H](C)OC1=O | chemdraw | true | |
US07314693-20080101-C00627 | OC1=CC(C2=CC=C(OC3=CC=CC=C3)C=C2)=C(O)C=C1C1=CC=C(OC2=CC=CC=C2)C=C1 | chemdraw | true | |
US07314883-20080101-C00138 | CC1=CC(CC(NC(=O)N2CCC(N3CC4=CC=CC=C4NC3=O)CC2)C(=O)O[C@@H](C)C2=CC=NC=C2)=CC2=C1NN=C2 | chemdraw | true | |
US07317026-20080108-C00112 | CC(C)(CN1CCC(=C2C3=CC=CC=C3COC3=CC=C(CO)C=C23)CC1)C(=O)O | chemdraw | true | |
USRE039991-20080101-C00134 | COC1=CC=NC(C(=O)NCC2C(C=C(C)C)C2(C)C)=C1O | chemdraw | true | |
US07323604-20080129-C00084 | CC1=CC(=O)CC(C)(C)C1 | chemdraw | true | |
US07314871-20080101-C00212 | CCCC1=NC(C)=C2C(=O)NC(C3=CC(S(=O)(=O)N(C)CCN(C)CCN(C)C)=CC=C3OCC)=NN12 | chemdraw | true | |
US07320973-20080122-C00064 | COC1=CC(CCN(C)CCN2C3=CC(F)=CC=C3OCC3=CC=CN=C32)=CC=N1 | chemdraw | true | |
US07315341-20080101-C00058 | C.C.CCC(C)C(=O)OC1CCCCC1 | chemdraw | true | |
US07314872-20080101-C00027 | O=C(N[C@@H](COCC1=CC=CC=C1)CN1CCC2=CC(F)=CC=C21)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1 | chemdraw | true | |
US07314943-20080101-C00183 | CC1CCC(C(F)(F)OC2=CC=C(C3=CC(F)=C(F)C(F)=C3)C(F)=C2)CC1 | chemdraw | true | |
US07314576-20080101-C00029 | CCCCCC[C@]1(C)CCC(=O)O1 | chemdraw | true | |
US07321040-20080122-C00122 | CCNC(=O)OCC1=CC=CC=C1OC1=CN2C(C(C)C)=NN=C2C=C1 | chemdraw | true | |
US07319104-20080115-C00319 | CC(C)CC1=NC(N(CCC2=CC=C(OC(C)(C)C(=O)O)C=C2)CC2=CC=C(C(F)(F)F)C=C2)=NO1 | chemdraw | true | |
US07314937-20080101-C00339 | CCN(CC)CCCOC1=CC=C([C@H](C)NC(=O)CN(C)C)C=C1 | chemdraw | true | |
USRE039991-20080101-C00584 | COC1=CC=NC(C(=O)N[C@H]2COC(=O)[C@H](CC3=CC=CC=C3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)=C1OC(=O)OC1=CC=CC=C1 | chemdraw | true | |
US07317014-20080108-C00052 | CS(=O)(=O)C1=CC=C(C2=NC(C(F)(F)F)=NC(NN)=C2C2=CC=CC=C2)C=C1 | chemdraw | true | |
US07314871-20080101-C00105 | C=CCN(CCO)S(=O)(=O)C1=CC=C(OCC)C(C2=NN3C(CCC)=NC(C)=C3C(=O)N2)=C1 | chemdraw | true | |
US07319109-20080115-C00034 | CC1=CC(OCC2=C(C(C)C)ON=C2C2=C(Cl)C=CC=C2Cl)=CC=C1N(C)CC1=CC=C(C2=CSN=N2)C=C1 | chemdraw | true | |
US07317022-20080108-C00039 | CC(C)N1C(=O)N(C(=O)NC2CC3CCC(C2)N3C[C@H](O)CN2CCN(S(C)(=O)=O)CC2)C2=CC=CC=C21 | chemdraw | true | |
US07314874-20080101-C00515 | CN(C)C(=N)C1=CC=C(C(=O)NC2=C(C(=O)NC3=CC=C(Cl)C=N3)SC=C2)C=C1 | chemdraw | true | |
US07314883-20080101-C00588 | O=C(NC(CC1=CC(Cl)=C2NC(=O)NC2=C1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2CC3=CC=CC=C3NC2=O)CC1 | chemdraw | true | |
US07314693-20080101-C00530 | COC1=CC(O)=C(CC2=CC(O)=C(OC)C=C2O)C=C1O | chemdraw | true | |
US07321045-20080122-C00153 | COC(=O)[C@H](CNC(=O)C1=CC=C2C(=C1)C=NN2CCCNC1=NCCCN1)NS(=O)(=O)C1=C(C)C=C(OCCCC(=O)NCCNC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)[C@@H](N)CCC(=O)OC(C)(C)C)C=C1C | chemdraw | true | |
US07314778-20080101-C00008 | CC1(C)CC(C(C)(C)N2C(=O)C=CC2=O)CCC1N1C(=O)C=CC1=O | chemdraw | true | |
US07314934-20080101-C00082 | CCC(CC)N1C(=O)C=CC2=C(C3=CC=CC=C3F)N=C(NC(CO)CO)N=C21 | chemdraw | true | |
US07320974-20080122-C00132 | C=CCCC[C@@H]1C[C@@H](NC(=O)/C=C(/C)CCC=C)C[C@](O)([C@@H]2CSC(=O)N2)O1 | chemdraw | true | |
US07319104-20080115-C00246 | CC(C)CC1=CC=C(N(CCC2=CC=C(OC(C)(C)C(=O)O)C=C2)CC2=CC=C(OC(F)(F)F)C=C2)N=C1 | chemdraw | true | |
US07314937-20080101-C00266 | CCN(CC)CCCOC1=CC=C(CNC(=O)C2=CC=C(C(F)(F)F)C=C2C(F)(F)F)C=C1 | chemdraw | true |
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