scikit-fingerprints/MoleculeNet_BACE · Datasets at Hugging Face

SMILES stringlengths 17 198	label int64 0 1
O=C1N(C)C(=NC1(C1CCCCC1)c1cc(NC(=O)CCOC)ccc1)N	0
S(=O)(=O)(Nc1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccccc1	0
S1CC(=NC1(C)c1cc(ccc1)-c1cc(OC)ccc1)N	0
O(C)c1ccc(cc1)C1(N=C(N)CC1)c1cc(ccc1)-c1cncnc1	0
O1c2cc(ccc2OC1)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
S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@H](CCC)C(C(=O)NOCc2ccccc2)=C1C)C	0
Fc1ccc(cc1)Cc1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccccc1	0
Fc1ccncc1-c1cc(ccc1)C1(N=C(OC1)N)c1ccc(OC)cc1	0
O(CCC)c1cc(ccc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C	0
O1c2c(cc(N3CCCCC3)cc2)C2(N=C(N)N(C)C2=O)CC1(C)C	0
Clc1cc(cc(Cl)c1)CNC(=[NH2+])NC(=O)Cn1c2c(cccc2)cc1	0
S1CC(N=C1N)(C)c1cc(NC(=O)c2ncccc2)ccc1	0
O(C(C)C)C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C)C(C(=O)NOCc2ccccc2)=C1C	0
S(CC)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	0
O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)-c1ccccc1)N	0
s1cc(nc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CC1)CC(C)(C)C	0
S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](CC)C(C(=O)NOCc2ccccc2)=C1C)C	0
S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OCC)ccc1)C	0
Brc1sccc1CC(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)C(=O)[O-]	0
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC[NH2+]C1)c1cc(ccc1)C(C)(C)C	0
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)CCO)c1cc(ccc1)C(C)(C)C	0
FC(F)(F)C([NH2+]CC(O)C1NC(=O)c2cc(cc(NCCCCOc3cc(C1)ccc3)c2)COC)c1cc(ccc1)C(C)(C)C	0
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)CO)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	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
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCc1ccc(F)cc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	0
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCc1cc(OC)ccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	0
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)C[NH2+]Cc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	0
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC1CC1)C)COCc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	0
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCCCC1	0
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1ccccc1	0
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COCc1cc(ccc1)C(NC2=O)c1ccccc1)C(O)CC(C(C)C)C(=O)NC)C	0
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(OCCOC)c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)C	0
S(=O)(=O)(N(C)c1cc2cc(c1)CCCC(OCCOC)c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)C	0
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH3+])C1	0
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]CC2CC2OC(C)(C)C)C1	0
O1CC(NC(=O)c2cc(cc(c2)C(=O)NCC\C=C\C1)C)C(O)C[NH2+]Cc1ccccc1	0
O1CCC(=NC1(C)c1cc(ccc1)-c1cc(OC)ccc1)N	0
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
S(=O)(=O)(N(C)c1cc(cc(c1)C[NH2+]CC([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C	0
S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])Cc1ccccc1)C(=O)NC(C)c1ccc(F)cc1)C	0
O(CC)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	0
O1C[C@@]2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1cncnc1	0
Clc1ccc(nc1)C(=O)Nc1cc2c(CCC23N=C(OC3)N)cc1	0
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NCC([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C	0
S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C(C)C)C(C(=O)NOCc2ccccc2)=C1C)C	0
S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OC2CCCC2)ccc1)C	0
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CCC)N	0
S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OCC(C)C)ccc1)C	0
O1CC(N=C1N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1	0
O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)-c1cccnc1)N	0
O(C)c1nc(cnc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	0
S(Oc1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)(=O)(=O)Cc1ccccc1	0
n1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C	0
Clc1cc(cc(F)c1)-c1cc(ccc1)C12N=C(OC1COCC2)N	0
O(CCC)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	0
s1cccc1-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	0
O(C)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	0
S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C)C(C(=O)NOCc2ccccc2)=C1C)C	0
S(C)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	0
O(C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@H](C)C(C(=O)NOCc2ccccc2)=C1C)C	0
O(C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C)C(C(=O)NOCc2ccccc2)=C1C)CC	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(cnc1)-c1cc(ccc1)C1(N=C(N)[C@@H]2N1CCCC2)C	0
S(=O)(=O)(N1C(C)=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C)C	0
O(C(=O)C=1[C@@H](C)C(=CN(CC(OC(C)C)=O)C=1C)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)Cc1ccccc1	0
S(=O)(=O)(N1C(C)=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](CC)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C)C	0
S(=O)(=O)(N(C)c1cc(cc(-n2nnc(c2)C([NH3+])(Cc2ccccc2)C)c1)C(=O)NC(C)c1ccc(F)cc1)C	0
O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)-c1cc(NC(=O)C)ccc1)N	0
n1cc(cnc1)-c1cc(ccc1)C1(N=C(C(C)C)C(=N1)N)c1ccccc1	0
O=C1N(C)C(=NC(C1)(C)C1CC1c1ccccc1)N	0
S(=O)(=O)(N(C)c1cc(cc(c1)CNC(=O)C([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C	0
Brc1ccccc1C1C[NH2+]CC1C(=O)N1CCC(CC1)c1ccccc1	0
O=C(N1CCC(CC1)c1ccccc1)C1C[NH2+]CC1c1ccccc1	0
FC(F)(F)c1ccc(cc1)\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
Brc1cc(ccc1)CCC=1N=C(N)N(C)C(=O)C=1	0
O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)CN1C(=O)C)C	0
O(C)c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccccc1	0
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CC#N)N	0
O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)-c1cc(ccc1)CO)N	0
S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1ccccc1)C	0
S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C(C(=O)NOCc2ccccc2)=C1C)c1ccccc1)C	0
FC(F)(F)c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccccc1	0
S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)CC)C(=O)NC(C)c1ccc(F)cc1)C	0
S(=O)(=O)(N(C)c1cc(cc(c1)C(OCC(O)(Cc1ccccc1)C[NH3+])=O)C(=O)NC(C)c1ccc(F)cc1)C	0
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)CCCC([NH3+])(Cc1ccccc1)CO)C	0
S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OCCC)ccc1)C	0
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C=1[C@H](CCC)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=1C)C)Cc1ccccc1	0
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CC)N	0
O(C)c1ccc(cc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C	0
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)COC)N	0
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CCO)N	0
O(C(=O)C1=CN(C=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H]1CCC)CC(OC(C)C)=O)C(C)(C)C	0
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NCC(O)(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C	0
s1cc(nc1N)C1(CCCC1)c1ccc(OC)cc1	0
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1ccccc1)N	0
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C1=CN(CC(OC(C)C)=O)C(C)=C(C(=O)C)[C@H]1C)Cc1ccccc1	0
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
O(C)c1cc(NC[C@@H](O)[C@@H](NC(=O)C=2[C@H](CCC)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=2C)C)Cc2ccccc2)ccc1	0
Clc1cc(cc(F)c1)-c1cc(ccc1)C12N=C(OC1CCCC2)N	0
O(C(=O)C=1[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C(N(CCCOC(=O)C)C=1C)C)Cc1ccccc1	0

O=C1N(C)C(=NC1(C1CCCCC1)c1cc(NC(=O)CCOC)ccc1)N

0

S(=O)(=O)(Nc1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccccc1

0

S1CC(=NC1(C)c1cc(ccc1)-c1cc(OC)ccc1)N

0

O(C)c1ccc(cc1)C1(N=C(N)CC1)c1cc(ccc1)-c1cncnc1

0

O1c2cc(ccc2OC1)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

S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@H](CCC)C(C(=O)NOCc2ccccc2)=C1C)C

0

Fc1ccc(cc1)Cc1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccccc1

0

Fc1ccncc1-c1cc(ccc1)C1(N=C(OC1)N)c1ccc(OC)cc1

0

O(CCC)c1cc(ccc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C

0

O1c2c(cc(N3CCCCC3)cc2)C2(N=C(N)N(C)C2=O)CC1(C)C

0

Clc1cc(cc(Cl)c1)CNC(=[NH2+])NC(=O)Cn1c2c(cccc2)cc1

0

S1CC(N=C1N)(C)c1cc(NC(=O)c2ncccc2)ccc1

0

O(C(C)C)C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C)C(C(=O)NOCc2ccccc2)=C1C

0

S(CC)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1

0

O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)-c1ccccc1)N

0

s1cc(nc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CC1)CC(C)(C)C

0

S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](CC)C(C(=O)NOCc2ccccc2)=C1C)C

0

S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OCC)ccc1)C

0

Brc1sccc1CC(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)C(=O)[O-]

0

Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC[NH2+]C1)c1cc(ccc1)C(C)(C)C

0

Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)CCO)c1cc(ccc1)C(C)(C)C

0

FC(F)(F)C([NH2+]CC(O)C1NC(=O)c2cc(cc(NCCCCOc3cc(C1)ccc3)c2)COC)c1cc(ccc1)C(C)(C)C

0

S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)CO)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C

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

S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCc1ccc(F)cc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C

0

S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCc1cc(OC)ccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C

0

S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)C[NH2+]Cc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C

0

S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC1CC1)C)COCc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C

0

Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCCCC1

0

Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1ccccc1

0

S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COCc1cc(ccc1)C(NC2=O)c1ccccc1)C(O)CC(C(C)C)C(=O)NC)C

0

S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(OCCOC)c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)C

0

S(=O)(=O)(N(C)c1cc2cc(c1)CCCC(OCCOC)c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)C

0

S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH3+])C1

0

S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]CC2CC2OC(C)(C)C)C1

0

O1CC(NC(=O)c2cc(cc(c2)C(=O)NCC\C=C\C1)C)C(O)C[NH2+]Cc1ccccc1

0

O1CCC(=NC1(C)c1cc(ccc1)-c1cc(OC)ccc1)N

0

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

S(=O)(=O)(N(C)c1cc(cc(c1)C[NH2+]CC([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C

0

S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])Cc1ccccc1)C(=O)NC(C)c1ccc(F)cc1)C

0

O(CC)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1

0

O1C[C@@]2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1cncnc1

0

Clc1ccc(nc1)C(=O)Nc1cc2c(CCC23N=C(OC3)N)cc1

0

S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NCC([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C

0

S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C(C)C)C(C(=O)NOCc2ccccc2)=C1C)C

0

S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OC2CCCC2)ccc1)C

0

O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CCC)N

0

S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OCC(C)C)ccc1)C

0

O1CC(N=C1N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1

0

O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)-c1cccnc1)N

0

O(C)c1nc(cnc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1

0

S(Oc1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)(=O)(=O)Cc1ccccc1

0

n1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C

0

Clc1cc(cc(F)c1)-c1cc(ccc1)C12N=C(OC1COCC2)N

0

O(CCC)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1

0

s1cccc1-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1

0

O(C)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1

0

S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C)C(C(=O)NOCc2ccccc2)=C1C)C

0

S(C)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1

0

O(C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@H](C)C(C(=O)NOCc2ccccc2)=C1C)C

0

O(C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C)C(C(=O)NOCc2ccccc2)=C1C)CC

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(cnc1)-c1cc(ccc1)C1(N=C(N)[C@@H]2N1CCCC2)C

0

S(=O)(=O)(N1C(C)=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C)C

0

O(C(=O)C=1[C@@H](C)C(=CN(CC(OC(C)C)=O)C=1C)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)Cc1ccccc1

0

S(=O)(=O)(N1C(C)=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](CC)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C)C

0

S(=O)(=O)(N(C)c1cc(cc(-n2nnc(c2)C([NH3+])(Cc2ccccc2)C)c1)C(=O)NC(C)c1ccc(F)cc1)C

0

O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)-c1cc(NC(=O)C)ccc1)N

0

n1cc(cnc1)-c1cc(ccc1)C1(N=C(C(C)C)C(=N1)N)c1ccccc1

0

O=C1N(C)C(=NC(C1)(C)C1CC1c1ccccc1)N

0

S(=O)(=O)(N(C)c1cc(cc(c1)CNC(=O)C([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C

0

Brc1ccccc1C1C[NH2+]CC1C(=O)N1CCC(CC1)c1ccccc1

0

O=C(N1CCC(CC1)c1ccccc1)C1C[NH2+]CC1c1ccccc1

0

FC(F)(F)c1ccc(cc1)\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

Brc1cc(ccc1)CCC=1N=C(N)N(C)C(=O)C=1

0

O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)CN1C(=O)C)C

0

O(C)c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccccc1

0

O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CC#N)N

0

O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)-c1cc(ccc1)CO)N

0

S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1ccccc1)C

0

S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C(C(=O)NOCc2ccccc2)=C1C)c1ccccc1)C

0

FC(F)(F)c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccccc1

0

S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)CC)C(=O)NC(C)c1ccc(F)cc1)C

0

S(=O)(=O)(N(C)c1cc(cc(c1)C(OCC(O)(Cc1ccccc1)C[NH3+])=O)C(=O)NC(C)c1ccc(F)cc1)C

0

S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)CCCC([NH3+])(Cc1ccccc1)CO)C

0

S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OCCC)ccc1)C

0

O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C=1[C@H](CCC)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=1C)C)Cc1ccccc1

0

O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CC)N

0

O(C)c1ccc(cc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C

0

O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)COC)N

0

O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CCO)N

0

O(C(=O)C1=CN(C=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H]1CCC)CC(OC(C)C)=O)C(C)(C)C

0

S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NCC(O)(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C

0

s1cc(nc1N)C1(CCCC1)c1ccc(OC)cc1

0

O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1ccccc1)N

0

O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C1=CN(CC(OC(C)C)=O)C(C)=C(C(=O)C)[C@H]1C)Cc1ccccc1

0

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

O(C)c1cc(NC[C@@H](O)[C@@H](NC(=O)C=2[C@H](CCC)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=2C)C)Cc2ccccc2)ccc1

0

Clc1cc(cc(F)c1)-c1cc(ccc1)C12N=C(OC1CCCC2)N

0

O(C(=O)C=1[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C(N(CCCOC(=O)C)C=1C)C)Cc1ccccc1

0