smiles string | label int64 |
|---|---|
COCCNC(=O)C(C1=CC(=CC=C1)OC)N(CC2=CC=CS2)C(=O)CN3C4=CC=CC=C4N=N3 | 1 |
CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C | 0 |
C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl | 0 |
CC(C1=NN=C(N1C)SCCOC2=CC=C(C=C2)OC)NC(=O)CC3=CC=C(C=C3)OC | 1 |
CC[N+](C)(C)C1=CC(=CC=C1)O | 0 |
C1=CC=C(C=C1)CN2C(=O)/C(=C\C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/SC2=S | 0 |
C[C@@H](CN1C=CC(=N1)C2=CC(=C(C=C2)C#N)Cl)NC(=O)C3=NNC(=C3)C(C)O | 0 |
CC1=C(SC(=N1)NC(=O)N2CCC[C@H]2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F | 0 |
N[C@H](C=O)CSOO | 1 |
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl | 0 |
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O | 0 |
C[C@@H](NC(=O)c1c(C)ccc(NC(=O)C=C)c1)c1cccc2c1cccc2 | 1 |
CC(C)(C)NC[C@@H](C1=CC(=C(C=C1)O)CO)O | 0 |
COc1ccc(C(=O)n2c(SC)nc3cc4c(cc32)OCCO4)cc1 | 1 |
CC(CCCC(C)(C)O)N | 0 |
O=c2c(O)c(c1ccc(O)c(O)c1)oc3cc(O)cc(O)c23 | 1 |
C1CCC(CC1)N2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F | 1 |
CC1=CC=CC=C1NC2=C/C(=N\S(=O)(=O)C3=CC=C(C=C3)C(=O)O)/C4=CC=CC=C4C2=O | 1 |
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O | 1 |
CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)O | 0 |
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O | 1 |
CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl | 0 |
CC1=C([C@@H](C(=C(N1)C)C(=O)O[C@H]2CCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC | 0 |
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4 | 0 |
COCCNC(=S)NC(=O)CC12CC3CC(C1)CC(C3)C2 | 1 |
C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl | 0 |
C1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O | 0 |
CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4 | 0 |
COc1cc(/C=N\NC(=O)Cn2nnc3ccccc32)cc(OC)c1OC | 1 |
CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC | 0 |
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)O | 0 |
CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C | 0 |
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F | 0 |
CCC(=O)NC[C@@H]1C[C@H]1C2=C3CCOC3=CC=C2 | 0 |
C1=CC=C(C=C1)C(C2=CC=CC=C2)NCCNC(C3=CC=CC=C3)C4=CC=CC=C4.Cl.Cl | 0 |
CC(C)NC(=S)N/N=C/C1=CC2=C(C=C1)OCCO2 | 1 |
C1COCCN1CCCN2C(C(=C(C2=O)O)C(=O)C3=CC4=CC=CC=C4O3)C5=CC=NC=C5 | 1 |
CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl | 0 |
CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)N | 0 |
CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)CCO | 0 |
N1(CCN(CC1)S(=O)(=O)c1c(C)cc(C)cc1)C(=O)C | 1 |
CCOC(=O)/C(C#N)=C/Nc1ccc(S(=O)(=O)c2ccc(N/C=C(\C#N)C(=O)OCC)cc2)cc1 | 1 |
Cc1nc(S(=O)(=O)c2ccccc2)c(C#N)c(C)c1[N+](=O)[O-] | 1 |
CC1CCC2=C(N1CC(=O)N3CCC4=C(C3)C5=C(N4)C=CC(=C5)C)C=CC(=C2)F | 1 |
CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3 | 0 |
C(CC(C(F)F)(C(=O)O)N)CN | 0 |
CN1C=C(C2=CC=CC=C21)/C=N/N3C=NC4=C(C3=O)C(=CS4)C5=CC=CC=C5 | 1 |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)C(CC(N)=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)O)C(=O)NC(CCC(N)=[OH+])C(=O)CCl | 1 |
CCC[C@]1(CC(=C(C(=O)O1)[C@H](CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4 | 0 |
CC1=CC2=C(C=C1)N(C3=C2CCCC3)CC(CN4CCCCCC4)O.Cl | 1 |
CC(CCC=C(C)C)NC.CC(CCC=C(C)C)NC.[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O | 0 |
C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC | 0 |
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=C(C=C3)F | 1 |
O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)c4cc3ccccc3[nH]4 | 1 |
CC1=CC=C(C=C1)SC(C)C(=O)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C | 1 |
C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-] | 0 |
CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC | 0 |
C#CC1=CC(=CC=C1)NC2=NC=NC3=CC4=C(C=C32)OCCOCCOCCO4 | 0 |
C1COC2=C(O1)C=CC(=C2)/C=N/NC(=S)N | 1 |
CC1(CCC2=C3C(=C4C(=C2O1)C(=O)C(=CO4)C5=CC=C(C=C5)O)C=CC(O3)(C)C)C | 1 |
CS(=O)(=O)OCCCCOS(=O)(=O)C | 0 |
CC1=CC=C(C=C1)C(=O)C2=C3C=CC(=CC3=[N+](N2CCC(=O)N)[O-])C(F)(F)F | 0 |
CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F | 1 |
CCOC1=CC=C(C=C1)N(CC(=O)NCCSCC2=CC=CO2)S(=O)(=O)C3=CC=C(C=C3)C | 1 |
CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C | 0 |
C1CCCN(CCC1)CCN=C(N)N | 0 |
CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC | 0 |
CCC1=NC(=C2C3=C(CC(CC3)C)SC2=N1)N4CCN(CC4)C(=O)CCl | 1 |
C1=CC=C2C(=C1)C=CC(=C2/C=N\NC(=O)C3=CC(=CN=C3)Br)O | 1 |
CCCN1N=C(N=N1)NC(=O)COC2=CC=C(C=C2)C3CCCCC3 | 1 |
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O | 0 |
COC1=CC=CC=C1CCNC(=O)C(=O)NCC2N(CCO2)S(=O)(=O)C3=CC4=C(C=C3)OCCO4 | 1 |
CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c2ccc(Cl)o2)c3ccc(C(C)(C)C)cc3 | 1 |
O=C(c1ccc(-c2ccc(Cl)cc2)o1)C(F)(F)c1cncc(Br)c1 | 1 |
CCCCC(CC)COC(=O)C1=CC=CC=C1O | 0 |
C[C@@H]1CN(CCN1C2=NC3=C(C=C(C=C3N2)C(F)(F)F)C4=CC(=C(C(=C4)F)F)F)C5=C(C=C(C=N5)C(CO)O)Cl | 1 |
C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N | 0 |
CC(C)(C)NCC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O | 1 |
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O | 0 |
CC1=CC=C(C=C1)C(=O)C2=C3C=CC(=CC3=[N+](N2CCC(=O)N)[O-])[N+](=O)[O-] | 1 |
CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C | 1 |
C1=CC=C2C(=C1)N=NN2CC(=O)N(CC3=CC=CS3)C(C4=CC=CO4)C(=O)NCC5=CC=CO5 | 0 |
CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O | 1 |
C1C(CN(C1=O)CC(=O)N)O | 1 |
CC1=NN(C=C1/C=N/NC(=S)NC2=C(C=C(C=C2)Cl)Cl)C | 1 |
CN1C=C(C2=C(N=CN=C21)N)C3=CC4=C(C=C3)N(CC4)C(=O)CC5=CC(=CC=C5)C(F)(F)F | 1 |
CC(C)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)SC(F)F | 1 |
C1C(N(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4 | 0 |
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl | 1 |
CC1=CC=C(C=C1)S(=O)(=O)/C(=C/Cl)/NC(=O)C2=CC=CC=C2 | 0 |
CCCCCCO[C@@H](C)C1=CC=CC(=C1OC)C2=CSC(=N2)NC(=O)C3=CC(=C(C(=C3)Cl)/C=C(\C)/C(=O)O)Cl | 1 |
C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=O)N | 0 |
CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2 | 0 |
CC(=O)OCC(CCN1C=NC2=CN=C(N=C21)N)COC(=O)C | 0 |
CC[N+](CC)(CC)CCOC1=C(C(=CC=C1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC | 0 |
CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O | 1 |
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O | 0 |
N(C(=O)[C@@H]1CCCO1)c1ccc(cc1)C(=O)N | 1 |
CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O | 1 |
C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3 | 0 |
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