smiles string | label int64 |
|---|---|
C(CNCCNCCN)N | 0 |
CC(C)CCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC=C(O3)C=C2)C(=O)N1)NC)O)O)Cl)O)C(=O)NCCCN(C)... | 0 |
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N[C@@H]4C[C@H]4C5=CC(=C(C=C5)F)F | 0 |
C1=CC(=C(C=C1N)O)C(=O)O | 0 |
CCN(CC)CCOC(=O)C1(CCCC1)C2=CC=CC=C2 | 0 |
N#Cc1ccc(N2CCCOCC2)cn1 | 1 |
C1=CC=C2C(=C1)C(=CC(=O)N2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl | 0 |
C1=CC=C2C(=C1)C(=C(N2)C(=O)O)C(C3=C(C=CC(=C3)Br)O)C4=C(NC5=CC=CC=C54)C(=O)O | 1 |
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O | 0 |
COC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)C3=CC(=O)NC4=CC=CC=C43 | 0 |
CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 | 0 |
CCCN1CCC=C(C1)C2=CC(=NO2)C3=CC=C(C=C3)C | 1 |
CCOC1=CC=CC=C1OCC2CNCCO2 | 0 |
CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O | 0 |
CC(C)(C)C1CCC(CC1)CC2=C(C3=CC=CC=C3C(=O)C2=O)O | 0 |
CN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3 | 0 |
C(CC(=O)O)[C@@H](C(=O)O)N | 0 |
CCOC(=O)N1CSC[C@H]1C(=O)O | 0 |
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C | 1 |
C1CCN2C[C@H]3C[C@@H]([C@H]2C1)CN4[C@H]3CCCC4.O.O.O.O.O.OS(=O)(=O)O | 0 |
CCNCC(C1=CC(=CC=C1)O)O | 0 |
CC1=CNN=C1 | 0 |
CCCCCN=C(N)N/N=C/C1=CNC2=C1C=C(C=C2)OC | 0 |
C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)CF | 0 |
CCCCCCC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C | 0 |
C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl | 0 |
O=C(c2ccc(c1ccc(Cl)cc1)o2)C(F)(F)c3cncc(Br)c3 | 1 |
CN1C(=CC(=O)N(C1=O)C)NCCN(CCCC2=CC=C(C=C2)[N+](=O)[O-])CCO | 0 |
C1=COC(=C1)C(=O)N(CC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)Br | 1 |
CC(C)(CC[C@](CC(=O)OC)(C(=O)O[C@H]1[C@@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O | 1 |
C1=C(C2=C(N1)C(=NC=N2)N)C3C(C(C(N3)CO)O)O | 1 |
CN(C)/N=N/C1=C(NC=N1)C(=O)N | 0 |
CC(C)NC1CCN2C3=C(C1O)C=CC=C3NC2=O | 0 |
COC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=O)N2NC(=O)COC4=CC=C(C=C4)OC | 1 |
CC1=C2C(=CC=C1)C(=C(C(=N2)C)CC=C)SC(=N)N.Cl | 1 |
CCCC(=O)NC(C1=CC=C(C=C1)C)C2=C(C3=C(C=CC=N3)C=C2)O | 1 |
CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C(=O)COC(=O)C | 0 |
CC(=O)NCCCS(=O)(=O)O | 0 |
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O | 1 |
CCCC(=O)NC(C1=C(C2=C(C=CC=N2)C=C1)O)C3=CC=CC=C3Cl | 1 |
C1=CC(=CC=C1C(=O)OC2=CC3=C(C=C2)C=C(C=C3)C(=N)N)N=C(N)N | 0 |
C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)/C=C/C(=O)NO | 0 |
CCC1CCC(CC1)N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-] | 1 |
CC(C)CC1=CC=C(C=C1)C(C)C(=O)NCCO | 0 |
C1=CC(=CN=C1)CO | 0 |
O=C(O)CC2N[Zn]1(NC(CC(=O)O)C(=O)O1)OC2=O | 1 |
CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2 | 0 |
Nc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(N)n1 | 1 |
CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)F)C(=O)NOCCO | 0 |
n1ccc(cc1)CCNC(=O)NC1CCCCC1 | 1 |
C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)COP(=O)(O)O)C3=CC=CC=C3 | 0 |
CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O | 0 |
CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C | 0 |
C1COCCN1CC2=CC(=C3C=CC=NC3=C2O)COCC4=CC=CC=C4 | 1 |
C1=CN=C(N=C1)[N-]S(=O)(=O)C2=CC=C(C=C2)N.[Ag+] | 0 |
C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4 | 1 |
CS(=O)(=O)C1=CC=C(C=C1)[C@H]([C@@H](CF)NC(=O)C(Cl)Cl)O | 0 |
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=S)N | 1 |
C1=CC=C(C=C1)CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2 | 0 |
COC1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC3CCCCC3)C(=O)CCl | 1 |
CC(=C)CN1C(=O)C2=CC=CC=C2N=C1SCC(=O)N/N=C/C3=C(C=CC4=CC=CC=C43)O | 1 |
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12 | 1 |
CCCCCCC1=C(C=C(C=C1)O)O | 0 |
CN1CCC2=C(C1)C3=CC=CC=C3CC4=CC=CC=C24 | 0 |
CC(C)(C)NC(=O)C(C1=CSC=C1)N(C2=CC=C(C=C2)OCF)C(=O)CC3=CN=CC=C3 | 0 |
COC1=C(C=C(C=C1)C2C=C(NC(=S)N2)C34CC5CC(C3)CC(C5)C4)OC | 1 |
CC1=C(SC(=S)N1)CC2=CC(=C(C=C2)Cl)Cl | 1 |
COCCOC(=O)/C(=C/C1=CN(N=C1C2=CN=CC=C2)CC3=CC=CC=C3)/C#N | 1 |
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O | 1 |
O=C(Oc1cncc(Br)c1)c2ccco2 | 1 |
CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl | 1 |
C1=CC=C(C=C1)CN(CC2=CC=C(C=C2)C(=O)O)S(=O)(=O)C3=CC=C(C=C3)Cl | 1 |
C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O | 0 |
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC | 1 |
CC1=CC=C(C=C1)NC(=O)CN(C)C(=O)C2=C(N=CC=C2)NC3=CC=CC(=C3)C(F)(F)F | 0 |
CCC1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)C(C)C)CC)C)C | 1 |
C/C(=N\NC(=S)N1CCC1)/C2=CC=CC=N2 | 1 |
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN(C3)C4=NCCS4)C(=O)OCOC(=O)C(C)(C)C)[C@@H](C)O | 0 |
CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C | 0 |
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C | 0 |
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO | 0 |
CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=CC=C3Cl | 1 |
C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N | 0 |
COc4cccc5[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c3nc2ccccc2s3)cc45 | 1 |
CC[C@@H]1[C@@]([C@H]2[C@H]([C@H]([C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)N[C@H](O2)COCCOC)C)(C)O | 0 |
C1=CC(=CC(=C1)O)C(C2=C(C3=C(C=CC=N3)C=C2)O)NC4=NC=CS4 | 1 |
CNc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1 | 1 |
C1=CC(=CC(=C1)NC(=O)NCCNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F)C(F)(F)F | 1 |
CC(C)C(=O)OC1=C(C=C(C=C1)CO)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2 | 0 |
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 | 0 |
CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3CCC5=CC(=O)C=C[C@@]54C)F)O)C)OC6(O2)CCCC6 | 0 |
CCCCNC(=O)C1CCN(CC1)S(=O)(=O)C2=C(ON=C2C)/C=C\C3=CC=C(C=C3)OC | 1 |
CCOC1=C(C=C(C=C1)/C=C\2/C3=CC(=C(C=C3CCN2)OCC)OCC)OCC | 1 |
O=C(Oc1cncc(Cl)c1)c2cccc3cc[nH]c23 | 1 |
C1CN(CCN1CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)CCO.Cl.Cl | 1 |
CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O | 0 |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 0 |
Cc3ccc2nc(c1ccc(N)cc1)sc2c3S(=O)(=O)O | 1 |
CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O | 1 |
C1CN(CCN1CC2=CC=C(N2)C3=CC=C(C=C3)F)C4=CC=CC5=C4OC=C5 | 1 |
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