text
string | label
int64 |
|---|---|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NC=O)CC1)c1cc(ccc1)C(C)(C)C
| 0
|
O(C)c1ccccc1-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C
| 0
|
Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)N(CCCC)C)cc(cc2)C#N)C(O)C[NH2+]Cc1cc(OC)ccc1
| 0
|
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OCC#C)nc2)ccc1F)N
| 1
|
O(C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C
| 0
|
O1CCC(OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)CC1
| 0
|
s1c2c(nc1C)C(=[NH+][C@@]2(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1)N
| 0
|
Clc1ccccc1-c1n(Cc2nc(N)c(OCCO)cc2)c(cc1)-c1ccc(Oc2cncnc2)cc1
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C1OCCC1
| 0
|
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1cccnc1)c1cc(F)ccc1
| 0
|
Fc1c2c(ccc1)C([NH+]=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C(F)F
| 1
|
s1cc(nc1N)C1(CCCC1)c1ccccc1
| 0
|
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(CO)(C)C)C1
| 1
|
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC\C(=N\O)\CC1)c1cc(ccc1)C(C)(C)C
| 1
|
S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OCC(C)C)ccc1)C
| 0
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cn(nc1)CC(C)(C)C
| 0
|
Clc1cc(F)c(cc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
| 0
|
Fc1ncccc1-c1cc(ccc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1ccc(OC(F)F)cc1
| 1
|
s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1F
| 1
|
s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1nc(OC)ccc1)-c1cc(ccc1)C#N
| 1
|
Fc1cc(NC[C@@H](O)[C@@H](NC(=O)C=2[C@H](C)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=2C)C)Cc2ccccc2)ccc1
| 0
|
S1(=O)(=O)C[C@@H](Cc2cc(O[C@H](COCC)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
| 1
|
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2cc(Cl)cc(Cl)c2)C1O
| 0
|
[NH+]=1[C@@](C=2N(CCCN=2)C=1N)(c1cc(ccc1)Cc1ccccc1)c1ccccc1
| 0
|
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncccc2)ccc1F)N
| 0
|
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(OCCCC)cc1
| 0
|
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC(F)(F)F)Cc1ccccc1)C
| 1
|
O(C)c1ccc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2)c(cc1)C
| 0
|
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCCC)N
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(=O)NC1)c1cc(ccc1)C(C)(C)C
| 1
|
o1cccc1C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1
| 1
|
S(Oc1cc(cc(OCC(=O)NCCCCC[NH3+])c1)C(=O)N[C@H](C)c1ccc(F)cc1)(=O)(=O)Cc1ccccc1
| 0
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)[C@H](O)[C@H]1[NH2+]Cc2c(C1)cccc2
| 0
|
s1cc(nc1N)C(Cc1cc([N+](=O)[O-])ccc1OC)c1ccc(OC)cc1
| 0
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COC)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
| 0
|
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)C1CCCC1
| 1
|
Clc1cc2c(n(cc2C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cc(OC)ccc2)C(=O)N(CCCC)C)cc1
| 1
|
O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1c2c(n(c1)C(=O)N(CC)CC)cccc2)Cc1ccccc1
| 0
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)C(F)(F)F)c1cc(ccc1)C(C)(C)C
| 1
|
O(C)c1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3
| 0
|
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)N(CC2)C)C)c(F)cc1
| 1
|
O=C1N(C)C(=NC1(C1CCCCC1)C1CCCCC1)N
| 0
|
FC(F)(F)C([NH2+]CC(O)C1NC(=O)c2cc(cc(NCCCCOc3cc(C1)ccc3)c2)COC)c1cc(ccc1)C(C)(C)C
| 0
|
Clc1cc2CC(N=C(NC(Cc3cscc3-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C
| 0
|
O1c2cc(ccc2OC1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1
| 0
|
O(C(C)C)C(=O)CN1C=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](CCC)C(=C1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1
| 0
|
FC(F)(F)CCCc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
| 1
|
O=C(N1CCC(CC1)c1ccccc1)C1C[NH2+]CC1c1ccccc1
| 0
|
O1c2c(cc(cc2)-c2ccc(OC)cc2)C2(N=C(N)N(C)C2=O)CC1(C)C
| 0
|
O(C)c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccccc1
| 0
|
[NH+]=1[C@@](C=2N(CCCN=2)C=1N)(c1cc(ccc1)C(C)(C)C)c1ccccc1
| 0
|
Clc1nc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1C1CCCCC1)c1ccccc1
| 1
|
Clc1cc2CC(N=C(NC(Cc3ccccc3)c3nc4occc4cn3)c2cc1)(C)C
| 0
|
Brc1cc(ccc1C#N)COC(=O)[C@@H]1[NH2+]C[C@]2(C1)c1c(NC2=O)cccc1
| 0
|
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(cnc1)C#N
| 1
|
O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)CCc1ccccc1)N
| 0
|
Brc1ccc(cc1)COC(=O)C1[NH2+]CC2(C1)c1c(NC2=O)cccc1
| 0
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(=O)CC1)c1cc(ccc1)C(C)(C)C
| 0
|
S(=O)(=O)(N(C)c1cc(cc(c1)COC(=O)[C@]([NH3+])(Cc1ccccc1)C)C(=O)N[C@H](C)c1ccc(F)cc1)C
| 1
|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)CC
| 1
|
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2ccc(O)cc2)C)CN1C)c1cc(F)ccc1
| 0
|
S(=O)(=O)(N(C)c1cc2cc(NCCCCOc3cc(CC(NC2=O)C(O)C[NH2+]C2(CC2)c2cc(ccc2)C(C)C)ccc3)c1)CCC
| 1
|
Fc1c(cccc1C#C)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC[NH2+]C1)c1cc(ccc1)C(C)(C)C
| 0
|
Clc1cc(ccc1OCCCC)CSC(=[NH2+])N
| 0
|
Fc1c(cccc1OC)-c1cc(ccc1)C1(N=C(N2C1=NCCC2)N)c1ccncc1
| 1
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCCC[C@@H]1COC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
| 1
|
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)COC2)C)c(F)cc1
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C(NC(=O)C)C)C(O)C[NH2+]Cc1cc(OC)ccc1
| 1
|
IC1=CN=C(NC1=O)C(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)Cc1ccccc1
| 0
|
O=C1N(Cc2ccc(cc2)CNC(=O)Nc2ccc(cc2)C#N)C(N[C@@]1(CC(C)C)C)=N
| 0
|
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1occn1)c1cc(F)ccc1
| 0
|
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(OC(F)(F)F)ccc2)C1
| 1
|
s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)CC
| 0
|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C(C)C
| 1
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCC1)c1cc(ccc1)C(C)(C)C
| 0
|
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CCC(F)(F)F)Cc1ccccc1)C
| 1
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NCC([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C
| 0
|
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C(OCc1ccccc1)=O)C(O)C[NH2+]Cc1cc(OC)ccc1
| 0
|
S1(=O)(=O)N([C@]2(C[C@@H]([N@H+](CC2)Cc2cc(OC(C)C)c(O)cc2)C)CN1C)c1cc(F)ccc1
| 1
|
Clc1cc2CC(N=C(NC(Cc3ccccc3)c3nc(ccn3)C)c2cc1)(C)C
| 0
|
Clc1cc(cnc1)-c1cc(ccc1)C12N=C(OC1COCC2)N
| 0
|
FCC([NH2+]CC(O)C1NC(=O)c2cc(cc(NCCCCOc3cc(C1)ccc3)c2)COC)c1cc(ccc1)C(C)(C)C
| 0
|
Clc1cn(nc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1)C
| 0
|
[NH+]=1C(C=2N(CCCN=2)C=1N)(c1ccccc1)c1ccccc1
| 0
|
O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)CN1C(=O)C)C
| 0
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccccc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
| 1
|
Clc1cnc(nc1)C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1
| 1
|
O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cccnc1)c1ccncc1)N
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1onc(c1)C(C)(C)C
| 0
|
Brc1cc(ccc1)C12N=C(OC1CCCC2)N
| 0
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(OCC\C=C(\F)/F)ccc1
| 1
|
Clc1cc2nc(n(c2cc1)CCCC(=O)NCCC1CC[NH2+]C1)N
| 0
|
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccncc1)C
| 0
|
s1ccnc1-c1cc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(Oc4ncc(cc24)CC(C)(C)C)CCC3)c(F)cc1
| 1
|
Clc1cc2CC(N=C(NC(Cc3cscc3-c3n[nH]cc3)C(=O)[O-])c2cc1)(C)C
| 0
|
S1(=O)(=O)N(C2C=C(C=C3N(CC[NH+](C23)CC1)CC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C
| 1
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\C1CC1
| 1
|
S(=O)(=O)(N(c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(=O)C)c1ccccc1)C
| 1
|
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