text
string | label
int64 |
|---|---|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C)=C
| 1
|
Brc1sccc1CC(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)C(=O)[O-]
| 0
|
FC(F)(F)c1cc(cnc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
| 1
|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C
| 1
|
S(=O)(=O)(N[C@@H]1C[C@H](C[C@@H](C1)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(OC)=O)C)C)CC1CCCCC1)C(=O)N[C@H](C)C1CCCCC1)C
| 0
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC[NH2+]CC1)c1cc(ccc1)C(C)(C)C
| 0
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\COC
| 1
|
O(C)c1ccc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2)c(cc1)C#N
| 0
|
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCC(C)(C)C)N
| 1
|
s1c(ccc1CC(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CC1
| 0
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCOC
| 1
|
Brc1cc(ccc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
| 0
|
n1c2c(nc(N)c1N1CCCC1)cccc2
| 0
|
Fc1ncccc1-c1cc(ccc1)C1(N=C(N2C1=NOCC2)N)c1ccc(OC(F)(F)F)cc1
| 1
|
s1cc(cc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
| 0
|
Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2cc(ccc2cc1)CN(S(=O)(=O)C)C
| 0
|
Fc1ccc(cc1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cccnc1
| 0
|
O=C1N(C)C(=NC1(c1cc(ccc1)-c1nccnc1)c1ccncc1)N
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(c1)C)C(C)(C)C
| 0
|
S(=O)(=O)(N(c1cc(cc(c1)/C(=N\OCC=C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C
| 1
|
Clc1cc2CC(N=C(NC(Cc3cscc3-c3occn3)C(=O)[O-])c2cc1)(C)C
| 0
|
Brc1ccccc1C1C[NH2+]CC1C(=O)N1CCC(CC1c1ccccc1)c1ccccc1
| 0
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CCN(Cc2ccccc2)C1=O
| 1
|
Clc1scc(c1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
| 1
|
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1C(C)C)c1cc(F)ccc1
| 0
|
Clc1cc2nc(n(c2cc1)CCCC(=O)NCC1CCCCC1)N
| 0
|
Clc1ccc(nc1)C(=O)Nc1cc([C@]2([NH+]=C(N)[C@@H]3[C@H](C2)C3)C)c(F)cc1
| 1
|
O1c2c(cc(cc2)CC)C([NH2+]CC(O)C2NC(=O)C=3C=C(c4ncccc4)C(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2
| 1
|
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]C(C)c2cc(ccc2)C(C)(C)C)C1
| 1
|
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
| 1
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@@H](O)C[NH2+]Cc1cc(OC)ccc1
| 0
|
O1c2cc(ccc2OC1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
| 0
|
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2cccnc2)cc1
| 0
|
Brc1cc(ccc1)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O
| 0
|
O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)\C=C\c1ccccc1)N
| 0
|
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C(F)(F)F)[C@@H]1F)N)C
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(O)CC1)c1cc(ccc1)C(C)(C)C
| 1
|
O=C1N(C)C(=[NH2+])NC1(c1ccccc1)c1ccccc1
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1occ(n1)C(C)(C)C
| 0
|
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C)c1ccc([N+](=O)[O-])cc1
| 0
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OCC=C)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(COC)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1
| 1
|
Fc1ccc(cc1C(F)(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
| 1
|
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2ccc(NC(=O)C)cc2)C)CN1C)c1cc(F)ccc1
| 0
|
Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(F)(F)F
| 0
|
O=C1N(C)C(=N[C@]1(c1cc(nc(c1)CC)CC)c1cc(ccc1)-c1cncnc1)N
| 1
|
Clc1cc2CC([NH+]=C(N[C@@H](Cc3cscc3CCC)C(=O)[O-])c2cc1)(C)C
| 0
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#C[C@H](O)C
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(CC2CC2)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
| 1
|
ClC1=CN=C(NC1=O)C(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)Cc1ccccc1
| 0
|
Clc1ccccc1-c1n(Cc2nc(N)c(NCCO)cc2)c(cc1)-c1ccc(Oc2cncnc2)cc1
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OC)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
| 1
|
s1cc(cc1C(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
| 0
|
Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)C(=CN=3)C#N)c2cc1)(C)C
| 0
|
O1c2c(cc(N3CCCCC3)cc2)C2(N=C(N)N(C)C2=O)CC1(C)C
| 0
|
O=C1NC(=NC(=C1)CCC)N
| 0
|
OC(C(NC(=O)C1CC(CCC1)C(NC(=O)CC)(C)C)Cc1ccccc1)C[NH2+]Cc1cc(ccc1)C(C)C
| 0
|
s1c2OC(C[C@H]([NH2+]C[C@@H](O)[C@@H](NC(=O)C)Cc3ccccc3)c2cc1CC(C)(C)C)(C)C
| 1
|
O=C1N(C)C(=NC1(C1CCCCC1)c1cc(NC(=O)CCOC)ccc1)N
| 0
|
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2nccc(c2)C(C)C)C1O
| 0
|
Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ccccc1)CC)N
| 0
|
Brc1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1
| 0
|
o1cc(cc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
| 0
|
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(OC)cc1
| 0
|
Brc1cc2c(S(=O)(=O)CC[C@@H]2OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)cc1
| 0
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCNC2=O)ccc1
| 0
|
Brc1cc2n(ccc2cc1)CC(=O)NC(=[NH2+])NCc1cc(Cl)c(NC(=O)C)c(Cl)c1
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccccc2OC)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
| 1
|
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)C=CN=3)c2cc1)(C)C
| 0
|
S1CCC(=NC1(C)c1cc(ccc1)-c1cc(OC)ccc1)N
| 0
|
S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CCC1)C(=O)NC(Cc1ccccc1)C(O)CNc1ccc(OC)cc1
| 1
|
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1ccccc1C)N
| 0
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1OCCC1
| 0
|
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2ccc(cc2)C#C)CC12CCC2)CC(C)(C)C
| 1
|
OC(C(NC(=O)c1cc(Nc2ccccc2)ccc1)Cc1ccccc1)C[NH2+]C(C(=O)NC1CCCCC1)C
| 0
|
O=C1N(C)C(=NC1(c1cc(nc(c1)C)C(C)C)c1cc(ccc1)-c1cncnc1)N
| 0
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)C#N)c1cc(ccc1)C(C)(C)C
| 0
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(OCC2CC2)ccc1
| 1
|
Clc1cc(cnc1)-c1cc(ccc1)C1(NC(=[NH2+])N(C)C1=O)C1CC1
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C(=O)[O-])C(O)C[NH2+]Cc1cc(OC)ccc1
| 1
|
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc3c([nH]cc3)cc2)C)CN1C)c1cc(F)ccc1
| 0
|
Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC)cc1
| 1
|
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C1CC1
| 1
|
O(C)c1cc(NC[C@@H](O)[C@@H](NC(=O)C2=CN(C=C(C(=O)N[C@H](C)c3ccccc3)[C@H]2CCC)CC(OC(C)C)=O)Cc2ccccc2)ccc1
| 0
|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)C
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C1(OCCC1)C
| 0
|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]CCC(F)(F)F)C
| 1
|
Fc1ccc(cc1-c1cncnc1)[C@@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1
| 0
|
O=C(N)CC[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](O)C)C(C)C)C)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](CC1CCCCC1)C(=O)[O-])C)C)CC1CCCCC1
| 1
|
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(F)cc2)ccc1F)N
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1oc(cn1)C(C)(C)C
| 0
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCc2nc(ncc2C1)C)c1cc(ccc1)C(C)(C)C
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OCC(C)C)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
| 1
|
S(=O)(=O)(N(c1cc(cc(OCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C
| 1
|
O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)C(N1CCC(NC(=O)C)(CC2CC2)C1=O)CCc1ccccc1)Cc1ccccc1
| 1
|
O=C1N[C@@H](C[C@@H](CCCCCCCC(=O)N[C@H]1C)C)[C@@H](O)C[C@H](C(=O)NCCCC)C
| 0
|
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2F)C(C)(C)C)C1
| 1
|
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]C(CC)C)Cc1ccccc1)C
| 1
|
Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)N(CCCC)C)cc(F)cc2)C(O)C[NH2+]Cc1cc(OC)ccc1
| 1
|
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C(C)C)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C
| 0
|
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