liyuesen/zinc_smile · Datasets at Hugging Face

smiles stringlengths 5 260
C[C@@H]1CN(C[C@@H](O1)C)C(=O)Cn2cnc(n2)N(=O)=O
c1cc(c(c2=N(=O)C3(CCCCC3)N(=c21)=O)N)N(=O)=O
Cc1cc(nn1CC(=O)N2CC[NH+](CC2)C)N(=O)=O
COC(=O)CCC(C[C@@H](C(=O)OC)O)(N(=O)=O)N(=O)=O
COC(=O)CCC(C[C@H](C(=O)OC)O)(N(=O)=O)N(=O)=O
CC1(N(=C2C(=O)CCC(C2=N1=O)(N(=O)=O)N(=O)=O)=O)C
C1COCCN1CC(CN2CCOCC2)N(=O)=O
CN1C[C@]2(CC=C([C@](C2)(C1)N(=O)=O)OCCO)N(=O)=O
Cc1cc(nn1Cc2nc(on2)C(=O)N)N(=O)=O
c1cc(ncc1N(=O)=O)N2CC[NH2+][C@@H](C2)C(=O)[O-]
c1cc(ncc1N(=O)=O)N2CC[NH2+][C@H](C2)C(=O)[O-]
C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)/C=C/C(=O)[O-]
C[N+](C)(C)C[C@H](CC(=O)[O-])OC(=O)/C=C/C(=O)[O-]
c1cc(cc(c1)N(=O)=O)C(=O)N[C@H](CO)C(=O)[O-]
c1cc(cc(c1)N(=O)=O)C(=O)N[C@@H](CO)C(=O)[O-]
Cn1cc(c(n1)C(=O)NCCC[NH+]2CCOCC2)N(=O)=O
Cn1c(c(cn1)N(=O)=O)C(=O)NCCC[NH+]2CCOCC2
c1ccc(c(c1)N(=O)=O)S(=O)(=O)N2CCNC(=O)C2
CN(C)c1nc(nc(n1)N)Cn2cc(ccc2=O)N(=O)=O
c1cc(oc1C(=O)OCC(=O)N2CCNC2=O)N(=O)=O
CCC(=O)N1CC2(CN(C1)CN(C2)C(=O)CC)N(=O)=O
CC(C)C(=O)NCCNC(=O)Cn1cc(cn1)N(=O)=O
c1cc(=O)n(cc1N(=O)=O)Cc2nc(nc(n2)N)N
CC(CN1CCOCC1)(CN2CCOCC2)N(=O)=O
c1cn(c(n1)N(=O)=O)C[C@@H](CC[NH+]2CCOCC2)O
C1COCCN1CC(CN2CCOCC2)(N(=O)=O)Cl
c1c(c(nn1[C@@H]2CC(=O)[C@H]3OC[C@@H]2O3)N(=O)=O)N(=O)=O
C[C@@H](CNS(=O)(=O)c1ccc(c(c1)N(=O)=O)[O-])O
C[C@H](CNS(=O)(=O)c1ccc(c(c1)N(=O)=O)[O-])O
CN(CCO)S(=O)(=O)c1ccc(c(c1)N(=O)=O)[O-]
c1cc(ccc1COC(=O)[C@H](CC(=O)N)[NH3+])N(=O)=O
C[N+]1(CCCC1)CC2CS[C@H]3C(=N)C(=O)N3C2C(=O)[O-]
Cc1nc(nn1c2nc(nn2C)N(=O)=O)N(=O)=O
Cn1c(=O)c(nn(c1=O)C)Cc2ccccc2N(=O)=O
Cn1c(=O)[nH]c(=O)c(n1)Cc2ccccc2N(=O)=O
C[NH+](C)CCn1ccc2c(c1=O)cc3c(n2)ccn(c3=O)N
c1cc(ccc1CS(=O)(=O)N2CCNC(=O)C2)N(=O)=O
c1cnc(nc1)NCCNC(=O)Cn2ccc(n2)N(=O)=O
COC(=O)N1CCN(CC1)c2ncc(c(n2)N)N(=O)=O
c1cc(ncc1N(=O)=O)N2CCC[NH+](CC2)CC(=O)N
c1cc(c(nc1)N2CCC[NH+](CC2)CC(=O)N)N(=O)=O
Cn1c(nc(n1)N(=O)=O)N(CCC(=O)[O-])N(=O)=O
c1ccc(c(c1)CS(=O)(=O)N2CCNC(=O)C2)N(=O)=O
c1cc(ccc1COC(=O)[C@@H](CC(=O)N)[NH3+])N(=O)=O
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc2ccc(cc2)N(=O)=O)O)O)O
c1ccc(c(c1)N(=O)=O)O[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O
c1nc(c(c(n1)N2CCS(=O)(=O)C2)N(=O)=O)N
C[C@@H](C(=O)[O-])C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C
C[C@H](C(=O)[O-])C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C
C[C@@H](C(=O)[O-])C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
C[C@H](C(=O)[O-])C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
c1ccc(cc1)C(=O)N2CN3C[C@@]2(CNC3)N(=O)=O
c1ccc(cc1)C(=O)N2CN3C[C@]2(CNC3)N(=O)=O
C(=C\c1[nH]nc(n1)N(=O)=O)\c2[nH]nc(n2)N(=O)=O
c1cc(c(cc1N(=O)=O)N(=O)=O)[n+]2nc(on2)O
Cc1cc(n(n1)CCn2cc(c(=O)[nH]c2=O)N(=O)=O)C
C[C@@H](Cn1c(nc(n1)N(=O)=O)N(=O)=O)ON(=O)=O
C[C@H](Cn1c(nc(n1)N(=O)=O)N(=O)=O)ON(=O)=O
c1c(nc(s1)N)C[N+]23CC45CN(CN(C4)C2)CN(C5)C3
c1c(c(nn1[C@@H]2CC(=O)[C@@H]3OC[C@@H]2O3)N(=O)=O)N(=O)=O
c1c(c(nn1[C@H]2CC(=O)[C@@H]3OC[C@@H]2O3)N(=O)=O)N(=O)=O
CC/C=c/1\c(=O)[nH]/c(=C\c2ccccc2N(=O)=O)/c(=O)[nH]1
c1c(cn(n1)N(=O)=O)c2c(cn(n2)N(=O)=O)N(=O)=O
c1c(nc(s1)NC(=O)C(=O)CC(=O)CO)N(=O)=O
C1[C@@H]2[C@@H]3CO[C@@H]([C@@]1(Nc4n2nc(c4N(=O)=O)N(=O)=O)O)O3
C1[C@@H]2[C@@H]3CO[C@@H]([C@@]1(Nc4n2nc(c4N(=O)=O)N(=O)=O)O)O3
C1[C@H]2[C@@H]3CO[C@@H]([C@@]1(Nc4n2nc(c4N(=O)=O)N(=O)=O)O)O3
C1[C@H]2[C@@H]3CO[C@@H]([C@@]1(Nc4n2nc(c4N(=O)=O)N(=O)=O)O)O3
C1[C@@H]2[C@H]3CO[C@@H]([C@@]1(Nc4n2nc(c4N(=O)=O)N(=O)=O)O)O3
C1[C@@H]2[C@H]3CO[C@@H]([C@@]1(Nc4n2nc(c4N(=O)=O)N(=O)=O)O)O3
CC/C=c\1/c(=O)[nH]/c(=C\c2ccc(cc2)N(=O)=O)/c(=O)[nH]1
CC/C=c\1/c(=O)[nH]/c(=C/c2ccc(cc2)N(=O)=O)/c(=O)[nH]1
CCOC(=O)C(C[C-](N(=O)=O)N(=O)=O)C(=O)OCC
CC[C@@H](COC(=O)/C=C\C(=O)NC(=O)N)N(=O)=O
CC[C@H](COC(=O)/C=C\C(=O)NC(=O)N)N(=O)=O
CCOC(=O)CC1=N[NH2+]C(=C(N(=O)=O)N(=O)=O)N1
c1c(cn(n1)N(=O)=O)c2c(cnn2N(=O)=O)N(=O)=O
Cc1cc2c(cc1C)n(=O)c-3c(=O)[nH]c(=O)nc3n2C
C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)Nc2ccc(cc2)N(=O)=O)O)O)O
CS(=O)(=O)N(CC(=O)N)c1ccc(cc1)N(=O)=O
CN(C)C(=O)c1ccc(cc1S(=O)(=O)N)N(=O)=O
c1cc(cc(c1)N(=O)=O)CS(=O)(=O)N2CCNC(=O)C2
c1cc(c(c(c1)F)S(=O)(=O)NCC[NH3+])N(=O)=O
c1cc(ncc1N(=O)=O)N/C(=[NH2+])/N2CC[NH+](CC2)CCO
c1cc(ncc1N(=O)=O)N/C(=[NH2+])/N2CC[NH+](CC2)CCO
c1cc(c(nc1)N/C(=[NH2+])/N2CC[NH+](CC2)CCO)N(=O)=O
c1cc(c(nc1)N/C(=[NH2+])/N2CC[NH+](CC2)CCO)N(=O)=O
c1(nc(nc2n1c(nn2)N(=O)=O)NC(=O)C(F)(F)F)N
Cc1c(c(n(n1)C)N2CC(=O)N(C2)CCOC)N(=O)=O
C[C@H]1[C@H]([C@@H]([C@H]([C@H](O1)Nc2ccc(cc2)N(=O)=O)O)O)O
C[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)Nc2ccc(cc2)N(=O)=O)O)O)O
C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)Nc2ccc(cc2)N(=O)=O)O)O)O
C1[C@H]2[C@H]3CO[C@H]([C@]1(Nc4n2nc(c4N(=O)=O)N(=O)=O)O)O3
C1[C@H]2[C@H]3CO[C@H]([C@]1(Nc4n2nc(c4N(=O)=O)N(=O)=O)O)O3
CN1S(=O)(=O)c2ccc(cc2S1(=O)=O)N(=O)=O
C[N+](C)(C)CCO[P@](=O)([O-])OC[C](CO)O
C[C@@H]([C@@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)OC)C(=O)[O-]
c1ccc(cc1)C[NH+](Cc2ccccc2)C3(COC3)CO
c1cc2c(cc1Cl)cc([nH]2)C(=O)NC[C@@H]3CC[NH2+]C3
CCOC(=O)c1c2cccc(n2cn1)Br

C[C@@H]1CN(C[C@@H](O1)C)C(=O)Cn2cnc(n2)N(=O)=O

c1cc(c(c2=N(=O)C3(CCCCC3)N(=c21)=O)N)N(=O)=O

Cc1cc(nn1CC(=O)N2CC[NH+](CC2)C)N(=O)=O

COC(=O)CCC(C[C@@H](C(=O)OC)O)(N(=O)=O)N(=O)=O

COC(=O)CCC(C[C@H](C(=O)OC)O)(N(=O)=O)N(=O)=O

CC1(N(=C2C(=O)CCC(C2=N1=O)(N(=O)=O)N(=O)=O)=O)C

C1COCCN1CC(CN2CCOCC2)N(=O)=O

CN1C[C@]2(CC=C([C@](C2)(C1)N(=O)=O)OCCO)N(=O)=O

Cc1cc(nn1Cc2nc(on2)C(=O)N)N(=O)=O

c1cc(ncc1N(=O)=O)N2CC[NH2+][C@@H](C2)C(=O)[O-]

c1cc(ncc1N(=O)=O)N2CC[NH2+][C@H](C2)C(=O)[O-]

C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)/C=C/C(=O)[O-]

C[N+](C)(C)C[C@H](CC(=O)[O-])OC(=O)/C=C/C(=O)[O-]

c1cc(cc(c1)N(=O)=O)C(=O)N[C@H](CO)C(=O)[O-]

c1cc(cc(c1)N(=O)=O)C(=O)N[C@@H](CO)C(=O)[O-]

Cn1cc(c(n1)C(=O)NCCC[NH+]2CCOCC2)N(=O)=O

Cn1c(c(cn1)N(=O)=O)C(=O)NCCC[NH+]2CCOCC2

c1ccc(c(c1)N(=O)=O)S(=O)(=O)N2CCNC(=O)C2

CN(C)c1nc(nc(n1)N)Cn2cc(ccc2=O)N(=O)=O

c1cc(oc1C(=O)OCC(=O)N2CCNC2=O)N(=O)=O

CCC(=O)N1CC2(CN(C1)CN(C2)C(=O)CC)N(=O)=O

CC(C)C(=O)NCCNC(=O)Cn1cc(cn1)N(=O)=O

c1cc(=O)n(cc1N(=O)=O)Cc2nc(nc(n2)N)N

CC(CN1CCOCC1)(CN2CCOCC2)N(=O)=O

c1cn(c(n1)N(=O)=O)C[C@@H](CC[NH+]2CCOCC2)O

C1COCCN1CC(CN2CCOCC2)(N(=O)=O)Cl

c1c(c(nn1[C@@H]2CC(=O)[C@H]3OC[C@@H]2O3)N(=O)=O)N(=O)=O

C[C@@H](CNS(=O)(=O)c1ccc(c(c1)N(=O)=O)[O-])O

C[C@H](CNS(=O)(=O)c1ccc(c(c1)N(=O)=O)[O-])O

CN(CCO)S(=O)(=O)c1ccc(c(c1)N(=O)=O)[O-]

c1cc(ccc1COC(=O)[C@H](CC(=O)N)[NH3+])N(=O)=O

C[N+]1(CCCC1)CC2CS[C@H]3C(=N)C(=O)N3C2C(=O)[O-]

Cc1nc(nn1c2nc(nn2C)N(=O)=O)N(=O)=O

Cn1c(=O)c(nn(c1=O)C)Cc2ccccc2N(=O)=O

Cn1c(=O)[nH]c(=O)c(n1)Cc2ccccc2N(=O)=O

C[NH+](C)CCn1ccc2c(c1=O)cc3c(n2)ccn(c3=O)N

c1cc(ccc1CS(=O)(=O)N2CCNC(=O)C2)N(=O)=O

c1cnc(nc1)NCCNC(=O)Cn2ccc(n2)N(=O)=O

COC(=O)N1CCN(CC1)c2ncc(c(n2)N)N(=O)=O

c1cc(ncc1N(=O)=O)N2CCC[NH+](CC2)CC(=O)N

c1cc(c(nc1)N2CCC[NH+](CC2)CC(=O)N)N(=O)=O

Cn1c(nc(n1)N(=O)=O)N(CCC(=O)[O-])N(=O)=O

c1ccc(c(c1)CS(=O)(=O)N2CCNC(=O)C2)N(=O)=O

c1cc(ccc1COC(=O)[C@@H](CC(=O)N)[NH3+])N(=O)=O

C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc2ccc(cc2)N(=O)=O)O)O)O

c1ccc(c(c1)N(=O)=O)O[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O

c1nc(c(c(n1)N2CCS(=O)(=O)C2)N(=O)=O)N

C[C@@H](C(=O)[O-])C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C

C[C@H](C(=O)[O-])C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C

C[C@@H](C(=O)[O-])C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

C[C@H](C(=O)[O-])C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

c1ccc(cc1)C(=O)N2CN3C[C@@]2(CNC3)N(=O)=O

c1ccc(cc1)C(=O)N2CN3C[C@]2(CNC3)N(=O)=O

C(=C\c1[nH]nc(n1)N(=O)=O)\c2[nH]nc(n2)N(=O)=O

c1cc(c(cc1N(=O)=O)N(=O)=O)[n+]2nc(on2)O

Cc1cc(n(n1)CCn2cc(c(=O)[nH]c2=O)N(=O)=O)C

C[C@@H](Cn1c(nc(n1)N(=O)=O)N(=O)=O)ON(=O)=O

C[C@H](Cn1c(nc(n1)N(=O)=O)N(=O)=O)ON(=O)=O

c1c(nc(s1)N)C[N+]23CC45CN(CN(C4)C2)CN(C5)C3

c1c(c(nn1[C@@H]2CC(=O)[C@@H]3OC[C@@H]2O3)N(=O)=O)N(=O)=O

c1c(c(nn1[C@H]2CC(=O)[C@@H]3OC[C@@H]2O3)N(=O)=O)N(=O)=O

CC/C=c/1\c(=O)[nH]/c(=C\c2ccccc2N(=O)=O)/c(=O)[nH]1

c1c(cn(n1)N(=O)=O)c2c(cn(n2)N(=O)=O)N(=O)=O

c1c(nc(s1)NC(=O)C(=O)CC(=O)CO)N(=O)=O

C1[C@@H]2[C@@H]3CO[C@@H]([C@@]1(Nc4n2nc(c4N(=O)=O)N(=O)=O)O)O3

C1[C@H]2[C@@H]3CO[C@@H]([C@@]1(Nc4n2nc(c4N(=O)=O)N(=O)=O)O)O3

C1[C@@H]2[C@H]3CO[C@@H]([C@@]1(Nc4n2nc(c4N(=O)=O)N(=O)=O)O)O3

CC/C=c\1/c(=O)[nH]/c(=C\c2ccc(cc2)N(=O)=O)/c(=O)[nH]1

CC/C=c\1/c(=O)[nH]/c(=C/c2ccc(cc2)N(=O)=O)/c(=O)[nH]1

CCOC(=O)C(C[C-](N(=O)=O)N(=O)=O)C(=O)OCC

CC[C@@H](COC(=O)/C=C\C(=O)NC(=O)N)N(=O)=O

CC[C@H](COC(=O)/C=C\C(=O)NC(=O)N)N(=O)=O

CCOC(=O)CC1=N[NH2+]C(=C(N(=O)=O)N(=O)=O)N1

c1c(cn(n1)N(=O)=O)c2c(cnn2N(=O)=O)N(=O)=O

Cc1cc2c(cc1C)n(=O)c-3c(=O)[nH]c(=O)nc3n2C

C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)Nc2ccc(cc2)N(=O)=O)O)O)O

CS(=O)(=O)N(CC(=O)N)c1ccc(cc1)N(=O)=O

CN(C)C(=O)c1ccc(cc1S(=O)(=O)N)N(=O)=O

c1cc(cc(c1)N(=O)=O)CS(=O)(=O)N2CCNC(=O)C2

c1cc(c(c(c1)F)S(=O)(=O)NCC[NH3+])N(=O)=O

c1cc(ncc1N(=O)=O)N/C(=[NH2+])/N2CC[NH+](CC2)CCO

c1cc(c(nc1)N/C(=[NH2+])/N2CC[NH+](CC2)CCO)N(=O)=O

c1(nc(nc2n1c(nn2)N(=O)=O)NC(=O)C(F)(F)F)N

Cc1c(c(n(n1)C)N2CC(=O)N(C2)CCOC)N(=O)=O

C[C@H]1[C@H]([C@@H]([C@H]([C@H](O1)Nc2ccc(cc2)N(=O)=O)O)O)O

C[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)Nc2ccc(cc2)N(=O)=O)O)O)O

C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)Nc2ccc(cc2)N(=O)=O)O)O)O

C1[C@H]2[C@H]3CO[C@H]([C@]1(Nc4n2nc(c4N(=O)=O)N(=O)=O)O)O3

CN1S(=O)(=O)c2ccc(cc2S1(=O)=O)N(=O)=O

C[N+](C)(C)CCO[P@](=O)([O-])OC[C](CO)O

C[C@@H]([C@@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)OC)C(=O)[O-]

c1ccc(cc1)C[NH+](Cc2ccccc2)C3(COC3)CO

c1cc2c(cc1Cl)cc([nH]2)C(=O)NC[C@@H]3CC[NH2+]C3

CCOC(=O)c1c2cccc(n2cn1)Br