text
string | label
int64 |
|---|---|
O(C)c1ccc(cc1)C1(N=C(C(C)C)C(=N1)N)c1cc(ccc1)-c1cncnc1
| 0
|
Fc1ccc(OC)cc1-c1cc(ccc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1ccncc1
| 1
|
Clc1cc(cnc1)-c1cc2c(CC(CC23N=C(OC3)N)(C)C)cc1
| 0
|
S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N\O)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1
| 0
|
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCCCCOCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C
| 1
|
S(=O)(=O)(N(c1cc(ccc1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1)c1ccccc1)C
| 1
|
Clc1ccccc1-c1scc(-c2ccc(OCCC)cc2)c1CC(=O)NC(=[NH2+])N
| 0
|
O(C)c1ccc([N+](=O)[O-])cc1CC(c1ccc(OC)cc1)c1nc([nH]c1)N
| 0
|
S1(=O)C[C@@H](Cc2cc(O[C@H](COC)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
| 1
|
s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCCCC1
| 0
|
O1CC(N=C1N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1
| 0
|
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccc(cc1)C(F)(F)F)C
| 1
|
O(C)c1cc(ccc1)-c1cc(ccc1)C1(NC(=[NH2+])N(C)C1=O)c1ccccc1
| 1
|
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)C(=O)N(C1)C)C
| 0
|
Clc1cc(cc(Cl)c1NC(=O)C)C\N=C(\NC(=O)Cn1c2c(cccc2)cc1)/N
| 0
|
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COC\C=C/CCN(C)C2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C
| 1
|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)CC(F)(F)F
| 1
|
S1(=O)(=O)CC(Cc2cc(O[C@@H](COCC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
| 1
|
FC1(F)CN2C(=NC1)[C@]([NH+]=C2N)(c1cc(ccc1)C#CCOC)c1ccc(OC(F)F)cc1
| 1
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC(C)C
| 1
|
[NH+]=1[C@](N=C(c2ccccc2)C=1N)(C)c1cc(ccc1)-c1cccnc1
| 0
|
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(N2C3CC(OC3)C2)ccc1
| 0
|
FC(F)CCOc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
| 1
|
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(CCCC(C)C)C)c1ccccc1)C
| 1
|
Clc1cc(cc(F)c1)-c1cc(ccc1)C12N=C(OC1CCCC2)N
| 0
|
Clc1cc2nc(n(c2cc1)C(CC(C)C)CC(=O)NCc1ncccc1)N
| 0
|
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)c1ccccc1)C
| 0
|
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1(F)F)N)C
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCOC)C)C(O)C[NH2+]Cc1cc(OC)ccc1
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)C)c1cc(ccc1)C(C)(C)C
| 1
|
Fc1ncccc1-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
| 0
|
Clc1cc2nc(n(c2cc1)CCCC(=O)NCc1ncccc1)N
| 0
|
Clc1cc2CC(N=C(NC(Cc3ccccc3)c3oc(nn3)C)c2cc1)(C)C
| 0
|
Clc1cc2CC(N=C(NC(Cc3ccccc3)c3ncccn3)c2cc1)(C)C
| 0
|
O1C2CCCCC2(N=C1N)c1cc(ccc1)-c1cncnc1
| 0
|
Fc1cc(cc(c1)-c1cncnc1)C1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1
| 0
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccc(OC)cc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
| 1
|
S(=O)(=O)(N(c1cc(ccc1C)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C
| 0
|
FC(F)(F)c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccccc1
| 0
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C([NH3+])C)C(O)C[NH2+]Cc1cc(OC)ccc1
| 0
|
FC(F)(F)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
| 0
|
FC(F)(F)Oc1ccc(cc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1
| 0
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(N)c1)C(C)(C)C
| 0
|
Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ncccc1)CC)N
| 0
|
O=C(NCc1nccnc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
| 1
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCC[C@@H]1COC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
| 1
|
FC(F)Oc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
| 0
|
Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ccc(F)cc1)CC)N
| 0
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
| 1
|
S(=O)(=O)(N(c1cc(cc(c1)/C(=N\OCc1ccccc1)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C
| 1
|
S1(=O)(=O)CC(Cc2cc(CCO)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
| 0
|
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2cncnc2)cc1
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCCC1=O
| 0
|
O(Cc1ncccc1)c1ccc(cc1CNc1cccnc1N)-c1cc2[nH]ccc2cc1
| 0
|
Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2cc(OC)ccc2cc1
| 0
|
S(=O)(=O)(CCCCC)c1cc(ccc1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1
| 0
|
O1Cc2cc(cc(c2)C(=O)N[C@H](CCc2cc(C[C@]([NH3+])(C)C1=O)ccc2)c1ccccc1)-c1ccccc1C#N
| 1
|
O=C([O-])C(NC1=NC(Cc2c1cccc2)(C)C)Cc1ccccc1
| 0
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCC
| 1
|
FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)cc(NCC)c1)Cc1ccccc1
| 1
|
O=C(c1cc2CN(CCC(=O)N(C)C3CCCCC3)C(=[NH+]c2cc1)N)c1ccccc1
| 1
|
s1cc(cc1-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1)C
| 0
|
O=C1Nc2c(cccc2)[C@]12C[C@@H]([NH2+]C2)C(OCc1ccc(cc1)C#N)=O
| 0
|
Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1
| 1
|
S1(=O)(=O)CC(Cc2cc(CO)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
| 0
|
O1CC(N=C(N)C1)(C)c1cc(ccc1)-c1cc(OC)ccc1
| 0
|
O=C1N(C)C(N[C@@]1(CC1CCCCC1)CCC1CCCCC1)=N
| 0
|
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)c4c(N=3)ccnc4)c2cc1)(C)C
| 0
|
O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1ccccc1
| 0
|
Fc1ccc(cc1)Cc1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccccc1
| 0
|
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1)N)C
| 1
|
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]CCCOC(C)(C)C)C1
| 0
|
Fc1ccncc1-c1cc(ccc1)C1(N=C(OC1)N)c1ccc(OC)cc1
| 0
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(N(O)C(=O)C)CC1)c1cc(ccc1)C(C)(C)C
| 0
|
S1(=O)(=O)CC(Cc2cc(OCCC)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
| 1
|
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CC#N)N
| 0
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C[NH2+]C(C(O)C)C(=O)NCC(C)C)C(=O)NC(C)c1ccccc1)C
| 1
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCc1ccc(OC)cc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
| 0
|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC#C)Cc1ccccc1)C
| 1
|
s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1ncccc1C#N)-c1cc(ccc1)C#N
| 1
|
Clc1cc2nc(n(c2cc1)CCCO)N
| 0
|
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC(Cc1ccccc1)C(=O)C[NH2+]C1CCOCC1)C
| 1
|
n1ccc(cc1)C1(N=C(N)c2c1cccc2)c1cc(ccc1)-c1cncnc1
| 0
|
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C
| 1
|
S(=O)(=O)(N(C1CCCCC1)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)C
| 0
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C(C)(C)c1cc(ccc1)C(C)(C)C
| 0
|
Clc1cc(sc1C1(NC(=[NH2+])N(C)C(=O)C1)C)-c1cc(cnc1)C#CC
| 1
|
O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C)N
| 1
|
n1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)c1ccccc1
| 0
|
n1c(cccc1N)Cn1c(ccc1-c1ccccc1)-c1ccccc1
| 0
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(OCC([NH2+]C)(Cc1ccccc1)CO)=O)C(=O)NC(C)c1ccc(F)cc1)C
| 0
|
O1CCC(CC1)CNC(=O)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
| 1
|
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COCc1cc(ccc1)C(NC2=O)c1ccc(OC)cc1)C(O)CC(C(C)C)C(=O)NCC(C)C)C
| 0
|
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC(F)(F)F)cc2)ccc1F)N
| 1
|
Fc1c(cccc1F)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
| 1
|
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(O)C
| 1
|
O(C)c1cc(ccc1)-c1cc(ccc1)[C@]1(N=C(N)N(C)C(=O)C1)C
| 0
|
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