id stringlengths 1 40 | image imagewidth (px) 4 5.02k | SMILES stringlengths 3 337 | dataset_name stringclasses 8
values | synthetic bool 2
classes |
|---|---|---|---|---|
US07314889-20080101-C00085 | CO[C@@H](CC1=CC=C(NCCCC2=CC=C(OS(C)(=O)=O)C=C2)C=C1)C(=O)O | chemdraw | true | |
US07320972-20080122-C00061 | COC1=CC=CC(C2=CC=C([C@@H]3[C@@H](CC[C@H](O)C4=CC=C(F)C=C4)C(=O)N3C3=CC=C(F)C=C3)C=C2)=C1OC | chemdraw | true | |
US07321065-20080122-C00087 | CN(CCC1=CC=C(OCC2=CC=CC=C2)C(I)=C1)C(=O)OC(C)(C)C | chemdraw | true | |
US07317028-20080108-C00534 | NC1=CC=CC=C1NC(=O)C1=CC=C(N2CC(COCC3=CC=CC=C3)OC2=O)C=C1 | chemdraw | true | |
US07314939-20080101-C00069 | FC1=CC=CC(C2=NC3=CC=CC=C3C(NC3=CC=NC(Cl)=C3)=C2F)=C1 | chemdraw | true | |
US07319104-20080115-C00180 | CCC1=CN=C(N(CCC2=CC=C(OCC(=O)O)C(Br)=C2)CC2=CC=C(C(F)(F)F)C=C2)N=C1 | chemdraw | true | |
US07319111-20080115-C00042 | CC1=CC(C)=C(N2CCCC2)C(C)=C1NS(=O)(=O)C1=CC=CC=C1Br | chemdraw | true | |
US07317125-20080108-C00078 | CCC1=CC=CC=C1C1=CC(F)=CC=C1OCC(=O)N(NC(=O)C1=CC=C(OCCOC)C=C1)C(C)C | chemdraw | true | |
US07319111-20080115-C00093 | CCCCC1=CC=C(S(=O)(=O)NC2=C(C)C=C(C)C(N3CCCC3)=C2C)C=C1 | chemdraw | true | |
US07319108-20080115-C00031 | COC1=CC=C(CCC2=NN=C(C3=CC=C(N4CCC(N(C)C)C4)C=C3)O2)C=C1OC | chemdraw | true | |
US07317101-20080108-C00109 | CN(C)C(=N)N1CCN(C=O)CC1 | chemdraw | true | |
US07314883-20080101-C00406 | COC1=CC=CC2=C1NC(=O)N(C1CCN(CC3=CC=CC=C3)CC1)C2 | chemdraw | true | |
US07314693-20080101-C00319 | CC1=CC=C(N(C2=CC=C(C)C=C2)C2=CC=C(C3=CC=C(CCN4CCCCC4)C=C3)C=C2)C=C1 | chemdraw | true | |
US07314937-20080101-C00171 | CCN(CC)CCCOC1=CC=C(C(C)N(CCN(C)C)S(=O)(=O)C2=CC=CC=C2)C=C1 | chemdraw | true | |
US07319104-20080115-C00151 | CCC1=CN=C(N(CCC2=CC=C(O)C3=CC=CC=C23)CC2=CC=CC(OC(F)(F)F)=C2)N=C1 | chemdraw | true | |
US07317038-20080108-C00037 | CC(=O)C1=C(C)C(C2=CC(=O)C3=C(C(=O)O)C=C(O)C=C3O2)=CC2=C1OC1=CC(O)=C(O)C(C(=O)O)=C1C2=O | chemdraw | true | |
US07314889-20080101-C00054 | COC(=O)/C=C/C1=CC=C(O)C=C1 | chemdraw | true | |
US07314934-20080101-C00053 | CCC(C)N1C(=O)C=CC2=C(C3=CC=CC=C3F)N=C(SC)N=C21 | chemdraw | true | |
US07314693-20080101-C00778 | C=CCC1=C(O)C=CC2=C1OCO2 | chemdraw | true | |
US07321045-20080122-C00185 | COC(=O)[C@H](CNC(=O)C1=CC=C2C(=C1)C=NN2CCNC1=NCCCC1)NS(=O)(=O)C1=CC=C(C2=CC=C(S(=O)(=O)NCCN)C=C2)C=C1 | chemdraw | true | |
US07320977-20080122-C00199 | CC1=CC=C(N2N=CC(N3CCNCC3)=C(OC3=CC=C(C4=CC=CC=C4)C=C3)C2=O)C=C1 | chemdraw | true | |
US07317025-20080108-C00037 | CC(=O)N1CCC2=CC=C(N(C(=O)/C=C/C3=CC=CC(C(F)(F)F)=C3)C3CCN(CC4=CC=CC=C4)CC3)C=C21 | chemdraw | true | |
US07321033-20080122-C00050 | NC1=NC(OCCCO)=C2SC(=O)N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1 | chemdraw | true | |
USRE039991-20080101-C00552 | 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)[C@@H](OC=O)C1=CC=CC=C1 | chemdraw | true | |
US07317008-20080108-C00057 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)CC(O)C1 | chemdraw | true | |
US07323447-20080129-C00231 | ClC1=NC=CC(C2=CC=CC=N2)=N1 | chemdraw | true | |
US07319101-20080115-C00078 | COCOC1=CC=C(C(C)C)C=C1OC | chemdraw | true | |
US07320973-20080122-C00063 | COC1=CC(CCOS(C)(=O)=O)=CC=N1 | chemdraw | true | |
US07314871-20080101-C00215 | CCCC1=NC(C)=C2C(=O)NC(C3=CC(S(=O)(=O)N4CCCC(O)C4)=CC=C3OCC)=NN12 | chemdraw | true | |
USRE039991-20080101-C00133 | COC1=CC=NC(C(=O)NCC#CC2=CC=CC=C2)=C1O | chemdraw | true | |
US07314943-20080101-C00184 | CC1CCC(C(F)(F)OC2=CC=C(C3=CC=C(F)C(F)=C3)C(F)=C2)CC1 | chemdraw | true | |
USRE039991-20080101-C00224 | COC1=CC=NC(C(=O)NC2O[C@H](CO)[C@H]3OC(C)(C)O[C@@H]23)=C1O | chemdraw | true | |
US07319109-20080115-C00033 | CC1=CC(OCC2=C(C(C)C)ON=C2C2=C(Cl)C=CC=C2Cl)=CC=C1N(C)CC1=CC2=NON=C2C=C1 | chemdraw | true | |
USRE039991-20080101-C00583 | 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)OCC1=CC=CC=C1Cl | chemdraw | true | |
US07317014-20080108-C00055 | NNC1=NC(Cl)=NC(C2=CC=CC=C2)=C1C1=CC=CC=C1 | chemdraw | true | |
US07321045-20080122-C00154 | 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](CCC(=O)OC(C)(C)C)NC(=O)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)C=C1C | chemdraw | true | |
US07314693-20080101-C00537 | CC(CCCN1CCCCC1)C1=CC(O)=CC=C1O | chemdraw | true | |
US07323447-20080129-C00126 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC2=CC(C3=CC=CC=C3)=NC3=CC(OC)=CC=C23)CN1C(=O)[C@@H](OC(=O)NC1=CC=C(N(C)C)C=C1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 | chemdraw | true | |
US07314693-20080101-C00290 | CCN(CC)C1=CC=C(CCC2=CC=C(CCC3=CC=C(N(CC)CC)C4=CC=CC=C34)C=C2)C2=CC=CC=C12 | chemdraw | true | |
US07314883-20080101-C00228 | O=C1NC2=CC=CC=C2CC12CCNCC2 | chemdraw | true | |
US07320977-20080122-C00148 | CS(=O)(=O)N1CCN(C2=C(OC3=CC=C(C4=CC=CC=C4)C=C3)C(=O)N(C3=CC=C(Cl)C=C3)N=C2)CC1 | chemdraw | true | |
US07314933-20080101-C00026 | FC(F)(F)C1=CC=C(NC2=CC(Cl)=NC=N2)C=C1 | chemdraw | true | |
US07317028-20080108-C00548 | NC1=CC=CC=C1NC(=O)C1=CC=C(NC(=O)N2CCC(OC3=CC=CN=C3)C2)C=C1 | chemdraw | true | |
US07314939-20080101-C00015 | COC1=CC=CC(C2=NC3=CC=CC=C3C(NC3=CC=NC=C3)=C2F)=C1 | chemdraw | true | |
US07323448-20080129-C00040 | CC(C)CC(CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C | chemdraw | true | |
US07314887-20080101-C00130 | N#CC1=CN=CC(N2C(=O)/C(=N\NC3=CC=CC(C4=CC=CC(C(=O)O)=C4)=C3O)C3=CC=CC=C32)=C1 | chemdraw | true | |
USRE039991-20080101-C00300 | COC1=CC=NC(C(=O)NC2=CC=C(/C(=N/O)C3=CC=CC(C(F)(F)F)=C3)C=C2)=C1O | chemdraw | true | |
US07319109-20080115-C00117 | CC1=CC(OCC2=C(C(C)C)ON=C2C2=CC=CC=C2OC(F)(F)F)=CC=C1CSC1=CC=CC(C(=O)O)=C1 | chemdraw | true | |
US07317012-20080108-C00022 | O=C1N(CCCC(F)(F)F)N=C2C=C(C3=CC=C(Cl)C=C3)C(C3=CC=CC=C3Cl)=NN12 | chemdraw | true | |
US07314874-20080101-C00436 | CCOC(=O)COC1=CC=C(NC(=O)C2=CC=C(C(=N)N3CCCC3)C=C2F)C(C(=O)NC2=CC=C(Cl)C=N2)=C1 | chemdraw | true | |
US07314874-20080101-C00391 | COC1=CC=C(NC(=O)C2=CC=C(C#N)C=C2)C(C(=O)NC2=CC=C(Br)C=N2)=C1 | chemdraw | true | |
USRE039991-20080101-C00476 | COCCC(=O)OC1=C(OC)C=CN=C1C(=O)NC(COC(=O)CCC1=CC=CC=C1)C(=O)OC | chemdraw | true | |
US07323448-20080129-C00091 | C=CC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C | chemdraw | true | |
US07314887-20080101-C00227 | CC1=CC(C)=CC(N2C(=O)/C(=N\NC3=CC=CC(C4=CC=CC(C(=O)O)=C4)=C3O)C3=CC=CC=C3C2=O)=C1 | chemdraw | true | |
US07317032-20080108-C00078 | COC1=CC=C(C2=C(CCNS(=O)(=O)NCCCN(C)C3=CC=CC=C3)NC(C3=CC=CC=C3)=N2)C=C1 | chemdraw | true | |
US07316756-20080108-C00031 | CC(C)(C)C1=CC=C(C2=C3C(C4=CC=C(C5=CC=CC=C5)C=C4)=C4C=C(C(C)(C)C)C=CC4=C(C4=CC=C(C(C)(C)C)C=C4)C3=C(C3=CC=C(C4=CC=CC=C4)C=C3)C3=CC(C(C)(C)C)=CC=C23)C=C1 | chemdraw | true | |
USRE039991-20080101-C00017 | CC1=NC=C(C(=O)O)C(O)=N1 | chemdraw | true | |
US07314871-20080101-C00331 | CCCC1=NC(C)=C2C(=O)NC(C3=CC(S(=O)(=O)NCCC4=CC=C(S(N)(=O)=O)C=C4)=CC=C3OCC)=NN12 | chemdraw | true | |
USRE039991-20080101-C00289 | COC1=CC=NC(C(=O)N[C@H]2COC(=O)[C@H](CC3=CC=CC=C3)[C@@H](OC(=O)/C=C(\C)CCC=C(C)C)[C@H](C)OC2=O)=C1O | chemdraw | true | |
US07319108-20080115-C00115 | CN(C)C1CCN(C2=CC=C(C3=NOC(CNC(=O)C4=CC=CN=C4)=N3)C=C2)C1 | chemdraw | true | |
US07314937-20080101-C00055 | CC(C)(C)OC(=O)N1CCC2=CC=CC(O)=C2C1 | chemdraw | true | |
US07319104-20080115-C00075 | CCC1=CN=C(N(CCC2=CC=C(OC(C)(C)C(=O)O)C=C2)CC2=CC=C(Br)C=C2)N=C1 | chemdraw | true | |
US07317110-20080108-C00015 | O=C1OC(=O)C2=CC(OC3=CC=C4C(=O)OC(=O)C4=C3)=CC=C12 | chemdraw | true | |
US07317032-20080108-C00120 | COC1=CC=C(C2=C(CCNS(=O)(=O)N3CCN(C4=CC=C(C(F)(F)F)C=C4[N+](=O)[O-])CC3)N=C(C3=CC=CC=C3)N2)C=C1 | chemdraw | true | |
US07314871-20080101-C00269 | CCCC1=NC(C)=C2C(=O)NC(C3=CC(S(=O)(=O)N(CCCO)CC4=CC=C(OCC)C=C4)=CC=C3OCC)=NN12 | chemdraw | true | |
US07314937-20080101-C00393 | CN1CCN(CCCOC2=CC=CC(C(=O)N3CCC[C@H]3CN3CCCC3)=C2)CC1 | chemdraw | true | |
US07319104-20080115-C00414 | CCN(CC)C1=CC=C(C2=CSC(N(CCC3=CC=C(OC(C)(C)C(=O)O)C=C3)CC3=CC=C(C(F)(F)F)C=C3)=N2)C=C1 | chemdraw | true | |
US07314934-20080101-C00177 | CC1=CC(F)=CC=C1C1=NC(NCCNC(=O)NC2=CC=CC(F)=C2)=NC2=C1C=CC(=O)N2C1=C(F)C=CC=C1F | chemdraw | true | |
US07314883-20080101-C00143 | COC(=O)C(N)CC1=CC(Cl)=C2NN=CC2=C1 | chemdraw | true | |
US07314883-20080101-C00192 | O=C(NC(CN1CCC(O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2CC3=CC=CC=C3NC2=O)CC1 | chemdraw | true | |
US07319104-20080115-C00362 | CC(C)(OC1=CC=CC(CCCN(CC2=CC=C(C(F)(F)F)C=C2)C2=NOC(C3=CC=C(C#N)C=C3)=N2)=C1)C(=O)O | chemdraw | true | |
US07314937-20080101-C00342 | CCN(CC)CCCOC1=CC=C([C@H](C)NCCN(C)C)C=C1 | chemdraw | true | |
US07320974-20080122-C00016 | C=CCCC[C@@H]1C[C@@H](OC(=O)C2=CC=C(S(C)(=O)=O)C=C2)C[C@](O)([C@@H]2CSC(=O)N2)O1 | chemdraw | true | |
US07314882-20080101-C00019 | CCOC(=O)C(CC1=NC(C2=CC=CC=C2)=CC=C1NC(=O)OC(C)(C)C)N=C(C1=CC=CC=C1)C1=CC=CC=C1 | chemdraw | true | |
US07314883-20080101-C00254 | CC1=CC(CC(CC(=O)N2CCC(N3CC4=CC=CC=C4NC3=O)CC2)C(=O)N2CCOCC2)=CC2=C1NN=C2 | chemdraw | true | |
US07320977-20080122-C00134 | CN1CCCN(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 | chemdraw | true | |
US07321045-20080122-C00128 | COC(=O)[C@H](CNC(=O)C1=CC=C2C(=C1)C=NN2CCCNC1=CC=CC=N1)NS(=O)(=O)C1=C(C)C=C(OCCCC(=O)NCCNC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)C=C1C | chemdraw | true | |
US07314887-20080101-C00068 | O=C(O)C1=CC=CC(C2=CC=CC(N/N=C3\C(=O)N(C4=CC(Cl)=CC(Cl)=C4)C4=CC=CC=C34)=C2O)=C1 | chemdraw | true | |
US07317014-20080108-C00029 | FC(F)(F)C1=NC(Cl)=C(C2=CC=CC=C2)C(C2=CC=CC=C2)=N1 | chemdraw | true | |
US07319111-20080115-C00166 | CC1=CC(C)=C(N2CCCC2)C(C)=C1NS(=O)(=O)C1=CC=CC=C1CN | chemdraw | true | |
USRE039991-20080101-C00258 | COC1=CC=NC(C(=O)NCCCCCCCCCCC(=O)OC2=CC=CC(NC(C)=O)=C2)=C1O | chemdraw | true | |
US07317022-20080108-C00042 | CC(C)N1C(=O)N(C(=O)NC2CC3CCC(C2)N3C[C@@H](O)CN2CCN(C(=O)C3CCCO3)CC2)C2=CC=CC=C21 | chemdraw | true | |
US07314939-20080101-C00067 | CC1=CC=C(C2=NC3=CC=CC=C3C(NC3=CC=NC(Cl)=C3)=C2F)O1 | chemdraw | true | |
US07321040-20080122-C00073 | CC(C)C1=NN=C2C=CC(SC3=CC=CC=C3CNC(=O)NCC#N)=CN12 | chemdraw | true | |
US07314871-20080101-C00392 | CCCC1=NC(C)=C2C(=O)NC(C3=CC(S(=O)(=O)NC4=CC=C(OCC5CCCCO5)C(OC)=C4)=CC=C3OCC)=NN12 | chemdraw | true | |
US07319100-20080115-C00074 | CC[C@@H](COC)N1C=C(Cl)N=C(N2CCC3=CC(OC)=CC(Br)=C32)C1=O | chemdraw | true | |
US07321065-20080122-C00089 | CCCN(CCC1=CC=C(OCC2=CC=CC=C2)C=C1)C(=O)OC(C)(C)C | chemdraw | true | |
US07316815-20080108-C00012 | CC(CC1=CNC=N1)C(=O)O | chemdraw | true | |
US07317026-20080108-C00092 | CC(C)(CN1CCC(=C2C3=CC=CC=C3COC3=CC=C(CCO)C=C23)CC1)C(=O)O | chemdraw | true | |
US07314936-20080101-C01204 | C#CCN(C)C(=O)C1=CC=C2C=C(C3=CC=NC4=C3N=C(C)N4)NC2=C1 | chemdraw | true | |
US07319104-20080115-C00248 | CC(C)(OC1=CC=C(CCN(CC2=CC=C(OC(F)(F)F)C=C2)C2=CC=C(CCC#N)C=N2)C=C1)C(=O)O | chemdraw | true | |
US07323608-20080129-C00064 | COC1=CC=C(SCC2=CC=CC=C2)C=C1 | chemdraw | true | |
US07323286-20080129-C00101 | CCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CCC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F | chemdraw | true | |
USRE039991-20080101-C00372 | CSC1=CC=NC(C(=O)NC2=CC=C(OC3=CC=CC(C(F)(F)F)=C3)C=C2)=C1O | chemdraw | true | |
US07314871-20080101-C00054 | CCCC(=O)NC(CC)C(=O)O | chemdraw | true | |
US07314887-20080101-C00142 | CCC1=CC=C2/C(=N/NC3=CC=CC(C4=CC=CC(C(=O)O)=C4)=C3O)C(=O)N(C3=CC=C(C)C(C)=C3)C2=C1 | chemdraw | true | |
US07314874-20080101-C00444 | N#CC1=CC=C(C(=O)NC2=CC=C(Cl)C=C2C(=O)NC2=CC=C(Cl)C=N2)C(F)=C1 | chemdraw | true | |
US07314883-20080101-C00408 | O=C(NC1CCN(CC2=CC=CC=C2)CC1)C1=C(Cl)C=CC=C1[N+](=O)[O-] | chemdraw | true | |
US07314874-20080101-C00332 | NS(=O)(=O)C1=CC=CC=C1C1=CC=C(C(=O)NC2=CC(F)=C(F)C=C2C(=O)NC2=CC=C(Br)C=N2)C=C1 | chemdraw | true | |
US07317101-20080108-C00107 | CNC1=CC(=O)NC(=O)N1 | chemdraw | true |
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