Class
int64 0
1
| SMILES
stringlengths 15
166
|
|---|---|
1 |
CC(=O)NC(Cc1ccc2c(c1)OCCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
|
1 |
CC[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
|
1 |
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1C
|
1 |
CCn1ccc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21
|
1 |
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)C2
|
1 |
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc13)N(C(C)C)S(=O)(=O)CC2
|
1 |
CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1
|
1 |
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(Br)c2)c2cccnc21
|
1 |
CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(COC)C2=O)C1
|
1 |
CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N
|
1 |
CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOCC(N)=N1
|
1 |
NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN12
|
1 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(O)CC1
|
1 |
CSC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1
|
1 |
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N
|
1 |
CCCO/N=C(/C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
|
1 |
CS(=O)(=O)N(c1cccnc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1
|
1 |
CCCCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O
|
1 |
CCc1c[nH]c2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12
|
1 |
CCN1CC[NH+]2CCS(=O)(=O)N(C)C3C=C(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(C(F)(F)F)c4)C=C1C32
|
1 |
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]CCC(F)(F)F)cc2c1CCCS(=O)(=O)N2C
|
1 |
Cc1c(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cccc1N(c1ccccc1)S(C)(=O)=O
|
1 |
CCOC[C@H]1CCCCN1C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21
|
1 |
CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)OCC1(F)F
|
1 |
CC1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)OCC1(F)F
|
1 |
CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)c1cccnc1)CC1(CCC1)O2
|
1 |
C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
|
1 |
CCCN(CCC)C(=O)c1cc(Sc2ccc(OC)cc2)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1
|
1 |
Cc1cc2cc(n1)NCCCCOc1cccc(c1)CC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)NC2=O
|
1 |
Cc1ccccc1-c1ccc2nc(N)c(CC(C(=O)NCC3CCCCC3)C(C)C)cc2c1
|
1 |
COc1cnc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)cn1
|
1 |
NC1=NC2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)CC2COC1
|
1 |
CCn1ncc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21
|
1 |
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)CNc4ccc(OC)cc4)cc13)NS(=O)(=O)CCC2
|
1 |
COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cn(C(=O)N(C)CCC(C)C)c3ncccc23)c1
|
1 |
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(OC(F)F)c4)cc32)N=C1N
|
1 |
COc1ccc(F)c(-c2cccc(C3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1
|
1 |
CC(F)C(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
|
1 |
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc13)N(CC(F)(F)F)S(=O)(=O)CC2
|
1 |
O=C(C1C[NH2+]CC12CCCc1nc(Cl)ccc12)N1CCC(c2ccccc2)CC1C1CCCCC1
|
1 |
COCC(=O)NC(Cc1ccc(-c2nccs2)cc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
|
1 |
NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NOCCN12
|
1 |
COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C
|
1 |
CCc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)ccn1
|
1 |
COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)N(C)C3=O)c2)c1
|
1 |
COc1ccc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1
|
1 |
CN1C(=O)[C@@](c2ccc(OCCF)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
|
1 |
CCCCc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
1 |
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CC(F)F)c2)N=C1N
|
1 |
CCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
1 |
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCC=C(F)F)c2)N=C1N
|
1 |
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC=C(F)F)c2)N=C1N
|
1 |
CCCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F
|
1 |
COC[C@H]1CCCCN1C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21
|
1 |
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(Cl)ccc21
|
1 |
CC(C)Cn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
|
1 |
CC(C)CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
|
1 |
CCn1cc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
|
1 |
CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(CC(F)(F)F)c2)N=C1N
|
1 |
CN1C(=O)C(c2ccsc2)(c2ccc(F)c(-c3cccnc3F)c2)N=C1N
|
1 |
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cncc(Cl)c4)cc32)N=C1N
|
1 |
NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCC(F)(F)CN12
|
1 |
CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1
|
1 |
Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCc3cncs3)cc2c1
|
1 |
CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCC2(CC2)C(N)=N1
|
1 |
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CC(F)(F)C(F)(F)F)cc31)N(C)S(=O)(=O)CC2
|
1 |
CCCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21
|
1 |
COCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O
|
1 |
C#Cc1ccc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)nc1
|
1 |
C[NH+]1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1
|
1 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(C(F)(F)F)CC1
|
1 |
COCC(=O)NC(Cc1cccc(-c2ccncc2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
|
1 |
COc1cc(CC2C[S+]([O-])CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N
|
1 |
CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)c1cccnc1F)CC1(CCC1)O2
|
1 |
CCn1nnc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21
|
1 |
NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN21
|
1 |
Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCC3CCCCC3)cc2c1
|
1 |
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC([NH3+])C[NH2+]2)C1=O
|
1 |
CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(CC(C)C)C2=O)C1
|
1 |
NC1=NC(c2ccnc(C(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21
|
1 |
COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1Cl
|
1 |
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(N)c(OCC(F)(F)F)c3)C2O)c1
|
1 |
CC(C)(C)Cn1cc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)cn1
|
1 |
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(Cl)ccc4F)cc32)N=C1N
|
1 |
CC1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)N=C(N)OCC1(F)F
|
1 |
NC1=NC(c2ccnc(C(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cc(F)cc(F)c21
|
1 |
COc1ccc(C2(c3ccc(F)c(-c4cccnc4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1C
|
1 |
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N3CCCCS3(=O)=O)c2)c1
|
1 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(CO)CC1
|
1 |
CCCCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O
|
1 |
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N
|
1 |
CC1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CCOC(N)=N1
|
1 |
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CCF)cc31)N(C)S(=O)(=O)CC2
|
1 |
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cncc(C#N)c2)cc(N2CCCCS2(=O)=O)c1
|
1 |
CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N
|
1 |
CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(F)c3F)c2)N=C1N
|
1 |
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CCF)c2)N=C1N
|
1 |
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CCCO)c2)N=C1N
|
1 |
CCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
1 |
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCCCF)c2)N=C1N
|
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