id stringlengths 1 40 | image imagewidth (px) 4 5.02k | SMILES stringlengths 3 337 | dataset_name stringclasses 8
values | synthetic bool 2
classes |
|---|---|---|---|---|
US07314887-20080101-C00193 | C/C(=C\C1=CC=C(N/N=C2\C(=O)N(C3=CC=C(C)C(C)=C3)C3=CC(C(F)(F)F)=CC=C23)C(O)=C1)C(=O)O | chemdraw | true | |
USRE039991-20080101-C00404 | CC(NC(=O)C1=CC=NC=C1O)C1=CC=C(OC(F)(F)F)C=C1 | chemdraw | true | |
US07314871-20080101-C00085 | CCOC1=CC=C(S(=O)(=O)N2CCC3(C2)OCCO3)C=C1C1=NN2C(C)=NC(C)=C2C(=O)N1 | chemdraw | true | |
US07317125-20080108-C00076 | CCC1=CC=CC=C1C1=CC(F)=CC(F)=C1OCC(=O)N(NC(=O)C1=CC=CC=C1)C(C)C | chemdraw | true | |
US07319104-20080115-C00299 | BrC1=CC=C(C2=NOC(C3CC3)=C2)C=C1 | chemdraw | true | |
US07314871-20080101-C00343 | CCCC1=NC(C)=C2C(=O)NC(C3=CC(S(=O)(=O)N4CCSCC4)=CC=C3OCC)=NN12 | chemdraw | true | |
US07321065-20080122-C00058 | CC(C)(C)OC(=O)NCCC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1 | chemdraw | true | |
US07314883-20080101-C00550 | O=C1NC2=CC=CC=C2C2(CCN(C(=O)CC(CC3=CC=C4NC(=O)OC4=C3)C(=O)O)CC2)N1 | chemdraw | true | |
US07317025-20080108-C00039 | CC(=O)N1CCC2=CC=C(N(C(=O)/C=C/C3=CC=CC(Br)=C3)C3CCN(CC4=CC=CC=C4)CC3)C=C21 | chemdraw | true | |
US07317016-20080108-C00023 | CCCCS(=O)(=O)OC1=CN=C(C2=NN(CC3=CC=CC=C3F)C3=NC=CC=C23)N=C1N | chemdraw | true | |
US07319101-20080115-C00076 | NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](/C=C/CNC(=O)C2=CC(C(F)(F)F)=CC(O)=C2O)[C@H](O)C1O | chemdraw | true | |
US07317032-20080108-C00152 | COC1=CC=C(C2=NC(CCNS(=O)(=O)C3=CC=C(C)C=C3)=C(C3=CC=C(OC)C=C3)N2)C=C1 | chemdraw | true | |
US07314934-20080101-C00105 | CCC(CC)N1C(=O)C=CC2=C(C3=CC=CC=C3Cl)N=C(NC3CCN(C)CC3)N=C21 | chemdraw | true | |
US07314889-20080101-C00102 | CCOC(=O)C(CC1=CC=C(NC(=O)/C=C/C2=CC=C(OS(C)(=O)=O)C=C2)C=C1)OCC | chemdraw | true | |
US07320974-20080122-C00064 | C=CCCC[C@@H](O)CC(=O)N1C(=S)SC[C@H]1C(C)C | chemdraw | true | |
US07314937-20080101-C00330 | CC(NCCN(C)C)C1=CC=C(OCC2CCCN(C)C2)C=C1 | chemdraw | true | |
US07319104-20080115-C00310 | CC(C)(OC1=CC=C(CCN(CC2=CC=C(C(F)(F)F)C=C2)C2=NOC(C3=CC=CC(Cl)=C3)=N2)C=C1)C(=O)O | chemdraw | true | |
US07314960-20080101-C00023 | CCCCC1CCCCO1 | chemdraw | true | |
US07314693-20080101-C00158 | CCN(CC1=CC=C(C)C=C1)C1=CC=C(CCC2=CC=C(N(C3=CC=C(CCC4=CC=C(N(CC)CC5=CC=C(C)C=C5)C=C4)C=C3)C3=CC=C(C4=CC=CC=C4)C=C3)C=C2)C=C1 | chemdraw | true | |
US07319097-20080115-C00255 | CCC1=CC=CC=C1C(N)=O | chemdraw | true | |
US07317032-20080108-C00183 | CCCCCC1=CC=C(S(=O)(=O)NCCC2=C(C3=CC=C(S(C)(=O)=O)C=C3)NC(C3=CC=CS3)=N2)C=C1 | chemdraw | true | |
US07319022-20080115-C00019 | CCN(CC)C1=CC(NC(C)=O)=C(N=NC2=C(C#N)C=C([N+](=O)[O-])C=C2C#N)C=C1OC | chemdraw | true | |
US07314934-20080101-C00212 | CC1=CC(F)=CC=C1C1=NC(N[C@@H](C)CO)=NC2=C1C=CC(=O)N2C1=CC=CC=C1C | chemdraw | true | |
US07314883-20080101-C00581 | O=C(NC(CC1=CC(Cl)=C2NC(=O)OC2=C1)C(=O)N1CCCCC1)N1CCC(N2CC3=CC=CC=C3NC2=O)CC1 | chemdraw | true | |
US07320977-20080122-C00146 | CC[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 | |
US07314883-20080101-C00226 | CCOC(=O)C1(CC2=CC=CC=C2N)CCN(C(=O)OC(C)(C)C)CC1 | chemdraw | true | |
US07319111-20080115-C00114 | CC1=CC(C)=C(N2CCCC2)C(C)=C1NS(=O)(=O)C1=CC=CC(C#N)=C1 | chemdraw | true | |
US07314937-20080101-C00214 | CCN(CC)CCCOC1=CC=C(CNCCCN2CCOCC2)C=C1 | chemdraw | true | |
US07319104-20080115-C00234 | CCC1=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 | |
US07317028-20080108-C00546 | NC1=NC(CC2CCN(C3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C2=O)=CS1 | chemdraw | true | |
US07314933-20080101-C00028 | FC(F)(F)C1=CC=C(NC2=CC(C3=CC=CC4=CC=CN=C34)=NC=N2)C=C1 | chemdraw | true | |
US07320977-20080122-C00062 | CC1=CC=C(N2N=CC(N3C=CN=C3)=C(Cl)C2=O)C=C1 | chemdraw | true | |
US07314874-20080101-C00438 | CCOC(=O)COC1=CC=C(NC(=O)C2=CC=C(C(=N)N3CCCCC3)C=C2F)C(C(=O)NC2=CC=C(Cl)C=N2)=C1 | chemdraw | true | |
US07321063-20080122-C00260 | CCC1=CC=C(N(C)C)C=C1 | chemdraw | true | |
US07319111-20080115-C00030 | CC1=CC(C)=C(N2CCCC2)C(C)=C1NC(=O)C1=CC=CC=C1Br | chemdraw | true | |
US07319109-20080115-C00119 | CC(C)C1=C(COC2=CC=C(CN(C)C3=CC=CC(C(=O)O)=C3)C(Cl)=C2)C(C2=C(Cl)C=CC=C2Cl)=NO1 | chemdraw | true | |
US07319108-20080115-C00092 | CN(C)C1CCN(C2=CC=C(C3=NN=C(CCC4=CC=C(C(F)(F)F)C=C4)O3)C=C2)C1 | chemdraw | true | |
US07319108-20080115-C00043 | COC1=CC=C(SCC2=NN=C(C3=CC=C(N4CCC(N(C)C)C4)C=C3)O2)C=C1OC | chemdraw | true | |
USRE039991-20080101-C00478 | COC(=O)C(COC(=O)CC(C)OC(=O)C(C)C)NC(=O)C1=NC=CC(OC)=C1OC(C)=O | chemdraw | true | |
US07319104-20080115-C00123 | CCC1=CN=C(N(CC2=CC=C(OC(F)(F)F)C=C2)CC(C)C2=CC=C(OC(C)(C)C(=O)O)C=C2)N=C1 | chemdraw | true | |
US07321063-20080122-C00516 | CC(=O)OCCC1=CC=CC=C1 | chemdraw | true | |
US07314883-20080101-C00474 | CC1=CC(CC(NC(=O)N2CCC(N3C(=O)NC4=C(F)C=CC=C4C3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)=CC2=C1NN=C2 | chemdraw | true | |
USRE039991-20080101-C00019 | COC1=NC(O)=C(C(=O)O)N=C1Cl | chemdraw | true | |
US07317032-20080108-C00076 | COC1=CC=C(C2=C(CCNS(=O)(=O)N3CCN(C4=NC=CC=C4C#N)CC3)NC(C3=CC=CC=C3)=N2)C=C1 | chemdraw | true | |
US07314887-20080101-C00229 | CC1=CC=C(N2C(=O)/C(=N\NC3=CC=CC(C4=CC=CC(C(=O)O)=C4)=C3O)C3=CC=CC=C3C2=O)C=C1C | chemdraw | true | |
US07314934-20080101-C00021 | CCC(CC)NC1=NC(SC)=NC(Cl)=C1C=O | chemdraw | true | |
US07317010-20080108-C00054 | CC1=CC(C)=CC(C2=C([C@@H](C)CN/C(=N/C#N)N3CCC(C4=CC=NC=C4)C3)C3=C(N2)SC(C(C)(C)C(=O)N2C4CCC2CC4)=C3)=C1 | chemdraw | true | |
US07317025-20080108-C00045 | CC(=O)N1CCC2=CC=C(N(C(=O)/C=C/C3=CC=CC(S(=O)C(F)(F)F)=C3)C3CCN(CC4=CC=CC=C4)CC3)C=C21 | chemdraw | true | |
USRE039991-20080101-C00520 | 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(C)C=C1 | chemdraw | true | |
US07319109-20080115-C00090 | CC(C)C1=C(COC2=CC=C(N(C)S(=O)(=O)C3=CC=C(C(=O)O)C=C3)C=C2)C(C2=C(Cl)C=CC=C2Cl)=NO1 | chemdraw | true | |
US07314693-20080101-C00652 | CCC1(C)CCC2=C(CC3=C(O)C(C)=C(C)C4=C3CCC(C)(CC)O4)C(O)=C(C)C(C)=C2O1 | chemdraw | true | |
US07314934-20080101-C00179 | CC1=CC(F)=CC=C1C1=NC(NCCNC(=O)C2=CC=CC=C2)=NC2=C1C=CC(=O)N2C1=C(F)C=CC=C1F | chemdraw | true | |
USRE039991-20080101-C00141 | COC1=CC=NC(C(=O)NC2CCCC2O)=C1O | chemdraw | true | |
US07314872-20080101-C00083 | C[C@@H](CN1CC(C)(C)C2=CC(F)=CC=C21)NC(=O)[C@@H](CC(=O)N1CCOCC1)C1=CC=C(C(F)(F)F)C=C1 | chemdraw | true | |
US07317066-20080108-C00008 | CC1=CC=C(C2=CC=C3C=C(C)C=CC3=C2)C=C1 | chemdraw | true | |
US07320755-20080122-C00013 | O=C(NC(CCS)C(=O)NCC1=CC=CO1)C1=CC=CC=C1 | chemdraw | true | |
US07320805-20080122-C00002 | CCCC(C)(C)C1=CC=C2C(=C1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 | chemdraw | true | |
US07314882-20080101-C00017 | CC(C)(C)OC(=O)NC1=CC=C(C2=CC=CC=C2)N=C1CO | chemdraw | true | |
US07320974-20080122-C00018 | CC(C)=CC(=O)O[C@@H]1C[C@@H](CCC2=CC=CC=C2)O[C@@](O)([C@@H]2CSC(=O)N2)C1 | chemdraw | true | |
US07319097-20080115-C00229 | CNS(=O)(=O)C1=CC=CC=C1 | chemdraw | true | |
US07314693-20080101-C00683 | CC1CC(C)(C)NC2=CC=C(O)C=C21 | chemdraw | true | |
US07319111-20080115-C00168 | CC1=CC(C)=C(N2CCCC2)C(C)=C1NS(=O)(=O)C1=CC=C(CN)C=C1 | chemdraw | true | |
US07314871-20080101-C00170 | CCCC1=NC(C)=C2C(=O)NC(C3=CC(S(=O)(=O)NC(C)CCOCC)=CC=C3OCC)=NN12 | chemdraw | true | |
US07319109-20080115-C00041 | CC1=CC(OCC2=C(C(C)C)ON=C2CC2=C(Cl)C=CC=C2Cl)=CC=C1N(C)CC1=CC=CC(C(=O)O)=C1 | chemdraw | true | |
USRE039991-20080101-C00256 | COC1=CC=NC(C(=O)NC(C(=O)O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](CC2=CC=CC=C2)C(=O)OCC2=CC=CC=C2)[C@@H](C)OC(C)=O)=C1O | chemdraw | true | |
US07314705-20080101-C00010 | C.CCCN1/C(=C/C=C2\CCCC(/C=C\C3=[N+](CCC)C4=CC=CC=C4C3(C)C)=C2Cl)C(C)(C)C2=CC=CC=C21 | chemdraw | true | |
US07314887-20080101-C00066 | CC1=CC=C(N2C(=O)/C(=N\NC3=CC=CC(C4=CC=CC(C(=O)O)=C4)=C3O)C3=CC(F)=CC=C32)C=C1C | chemdraw | true | |
US07314874-20080101-C00560 | N=C(N)C1=CC=CC(OC2=CC=C(C(F)(F)F)C=C2NC(=O)C2=CC=C(C3=CC=CC=C3S(N)(=O)=O)C=C2)=C1 | chemdraw | true | |
US07317036-20080108-C00005 | C1=CC=C2C3=C(CCC3)NC2=C1 | chemdraw | true | |
US07316472-20080108-C00167 | CC1=C(Cl)C=C([N+](=O)[O-])C=C1Cl | chemdraw | true | |
US07314937-20080101-C00213 | CCN(CC)CCCOC1=CC=C(CNCCCN2CCCC2=O)C=C1 | chemdraw | true | |
US07319104-20080115-C00233 | CCOC(=O)C(C)(C)OC1=CC=C(CCN(CC2=CC=C(OC(F)(F)F)C=C2)C2=CC=C(Br)C=N2)C=C1 | chemdraw | true | |
US07323448-20080129-C00049 | CN(C)C(=O)[C@@H](NC(=O)C(CC1=CC=CC=C1)CN(O)C=O)C(C)(C)C | chemdraw | true | |
US07317028-20080108-C00541 | NC1=CC=CC=C1NC(=O)C1=CC=C(CN2CCN(CC3=CC=CN=C3)C2=O)C=C1 | chemdraw | true | |
US07314874-20080101-C00398 | COC1=CC=C(NC(=O)C2=CC=C(C(=N)N3CCOCC3)C=C2)C(C(=O)NC2=CC=C(Br)C=N2)=C1 | chemdraw | true | |
US07320977-20080122-C00065 | CCOC(=O)C1=CC=C(N2N=CC(N3C=CN=C3)=C(Cl)C2=O)C=C1 | chemdraw | true | |
US07314887-20080101-C00139 | CCCC1=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 | |
US07319108-20080115-C00095 | CN(C)C1CCN(C2=CC=C(C3=NN=C(C4=CC=C(C5=CC=C(Cl)C=C5[N+](=O)[O-])O4)O3)C=C2)C1 | chemdraw | true | |
USRE039991-20080101-C00309 | COC1=CC=NC(C(=O)NC2=CC=C(OC3=CC=CC(C)=C3)C=C2)=C1O | chemdraw | true | |
US07319111-20080115-C00037 | CC1=CC(C)=C(N2CCCC2)C(C)=C1NS(=O)(=O)C1=CC(Cl)=CC=C1Cl | chemdraw | true | |
US07319108-20080115-C00044 | CC1=NN(CC2=CC=CC(C3=NN=C(C4=CC=C(N5CCC(N(C)C)C5)C=C4)O3)=C2)C(C)=C1Br | chemdraw | true | |
US07314876-20080101-C00026 | CNC(=O)C1=CC=C(C)C(NC2=NC=NN3C=C(CO)C(C)=C23)=C1 | chemdraw | true | |
US07314883-20080101-C00473 | CC1=CC(CC(NC(=O)N2CCC3(CC2)NC(=O)NC2=C(F)C=CC=C23)C(=O)N2CCC(N3CCCCC3)CC2)=CC2=C1NN=C2 | chemdraw | true | |
US07314874-20080101-C00349 | NC(=O)C1=CC=CC=C1C1=CC=C(C(=O)NC2=CC=CC=C2C(=O)NC2=CC=C(Cl)C=N2)C=C1 | chemdraw | true | |
US07319104-20080115-C00124 | CCC1=CN=C(N(CC2=CC=C(OC(F)(F)F)C=C2)CC(C)C2=CC=C(OCC(=O)O)C=C2)N=C1 | chemdraw | true | |
US07317032-20080108-C00071 | COC1=CC=C(C2=C(CCNS(=O)(=O)N(C)C3CCN(C)CC3)N=C(C3=CC=CC=C3)N2)C=C1 | chemdraw | true | |
US07323448-20080129-C00098 | CCCC(C)(C)C(NC(=O)C(CC1=CC=CC=C1)CN(O)C=O)C(=O)NC1CCCCC1 | chemdraw | true | |
US07314871-20080101-C00338 | CCCC1=NC(C)=C2C(=O)NC(C3=CC(S(=O)(=O)NCC4=CC=CC=C4OC)=CC=C3OCC)=NN12 | chemdraw | true | |
US07317038-20080108-C00042 | CC(=O)C1=CC(C2=C(C(C)=O)C=C3C(=O)C4=CC(O)=C(O)C=C4OC3=C2C(C)=O)=CC(C(=O)C2=CC(O)=C(O)C=C2O)=C1O | chemdraw | true | |
US07317010-20080108-C00053 | CC1=CC(C)=CC(C2=C(CCNC(=N)N3CCC(C4=CC=NC=C4)C3)C3=C(N2)SC(C(C)(C)C(=O)N2CC4CCC2CC4)=C3)=C1 | chemdraw | true | |
US07314889-20080101-C00021 | CCOC(CC1=CC=C(OC/C=C(\C2=CC=CC=C2)C2=CC=CC=C2Cl)C=C1)C(=O)O | chemdraw | true | |
US07314934-20080101-C00026 | CSC1=NC(N)=C(C=O)C(Cl)=N1 | chemdraw | true | |
US07317025-20080108-C00042 | CC(=O)N1CCC2=CC=C(N(C(=O)/C=C/C3=CC=CC(C)=C3)C3CCN(CC4=CC=CC=C4)CC3)C=C21 | chemdraw | true | |
USRE039991-20080101-C00280 | COC1=CC=NC(C(=O)N[C@H]2COC(=O)[C@H](CC3=CC=CC=C3)[C@@H](OC(C)=O)[C@H](C)OC2=O)=C1O | chemdraw | true | |
US07319109-20080115-C00097 | COC(=O)C1=CC=CC(S(=O)(=O)N(C)C2=CC=C(OCC3=C(C(C)C)ON=C3C3=CC=CC=C3OC(F)(F)F)C=C2C)=C1 | chemdraw | true | |
USRE039991-20080101-C00527 | 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=C1 | chemdraw | true | |
US07314693-20080101-C00655 | CC1=CC2=C(C)C(O)=C(C)C(C)=C2O1 | chemdraw | true | |
US07317032-20080108-C00129 | CCN(C1CCN(CC2=CC=CC=C2)C1)S(=O)(=O)NCCC1=C(C2=CC=C(OC)C=C2)NC(C2=CC=CC=C2)=N1 | chemdraw | true | |
US07314885-20080101-C00019 | O=C(C1=CC(C2=CON=C2C2=CC=CC(F)=C2F)=CN1)N1CCCC1 | chemdraw | true | |
US07314871-20080101-C00260 | CCCC1=NC(C)=C2C(=O)NC(C3=CC(S(=O)(=O)NC4=CC=CC(CN5CCSCC5)=C4)=CC=C3OCC)=NN12 | chemdraw | true |
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