AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
CCOC1CCCN(S(=O)(=O)c2c[nH]c(CO)c2)C1
CCC(=O)N1CCN(C(=O)NCCc2c[nH]c3cc(C)ccc23)CC1
C[NH2+]C(COC1CCCCCC1)c1ccccc1
CCNC(=O)c1ccc(NC2CC(=O)N(C)C2=O)c(N)c1
CC1=C(C)C(=O)N(c2ccc(Cl)c(C(=O)[O-])c2)C1=O
Cc1cc(F)c(Br)cc1NC(C)c1ccc(F)c(Br)c1
C[NH+]=C(NCC(=O)NCc1ccc(OC)cc1)NCc1ccc(S(C)(=O)=O)c(C)c1
CC1[NH2+]CCn2c(Cc3cccc(F)c3)nnc21
CC(C)CC1CC1N1CC([NH3+])C1=O
CCOc1ccc(NC(=O)CSc2nnc(c3ccoc3C)n2CC)cc1
CCc1cc(NCC(c2ccccc2)C(C)(C)CO)nc(C)n1
CCC(O)(CC)C[NH2+]C1CCCC1C
O=C([O-])CC1(CS(=O)CC2CCCC2)CC1
C[NH+]=C1SC(=Cc2cc(c3ccccc3)n(c3ccccc3)c2c2ccccc2)C(=O)N1C
CCc1ccccc1NC1=C2NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC3(C)Oc4c(C)c([O-])c(c(c4C3=O)C1=O)C2=O
CC(C)C(NC(=O)c1cnc2ccccc2c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
O=C(c1cc2ccccc2o1)N1CCC(Br)C1
COc1cc(Cc2cnc3[nH]cccc2-3)c(Cl)cc1OCc1nc2ccccc2[nH]1
N#Cc1c(N)nc(c2cc(C(F)(F)F)ccc2[O-])nc1C1CCCCC([NH3+])C1
COc1ccc(c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)n(c3ccc(C)cc3)n2)c(OC)c1
COc1cc(C)c(C(=CC(=O)[O-])CO)c(C)c1C
C=C(C(C)CCCCC)C1CC(C)CC(CO)C1
C[Si]1(C)O[Si](C)(C)O[Si](CCc2ccccc2)(CCc2ccccc2)O[Si](C)(C)O1
COc1ccc(N2CCN(C(=S)c3cccc(OC)c3)CC2)cc1
CCCc1ccc(S(=O)(=O)NN=Cc2cc(OC)c(O)c(OC)c2)cc1
CCOC(=O)c1c2ccc(CC(=O)[N+]([O-])(OCC)OCC)ccc-2c(C(=O)OCC)c1N
CCCCCCCCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
COc1ccc(N2CCN(C(=O)CN(Cc3ccc(C)cc3)S(C)(=O)=O)CC2)cc1
COCCC(C)(C)C[NH2+]C1CCCCC1O
CCOc1ccc(Cl)cc1S(=O)(=O)NC(C)C(=O)Nc1c(F)cccc1F
CCC(NS(=O)(=O)c1ccc(C(=O)[O-])o1)c1nccs1
CNS(=O)(=O)c1ccc(CC([NH3+])C(C)C)cc1
CC(C)CCSc1nc(Cl)ccc1C(=O)NC1CCC2CC3CC2CC1C3
C[NH+](C)CCCOc1ccc(c2ccc(CC(NC(=O)C3CCC(C[NH3+])CC3)C(=O)Nc3ccc(c4nc(=O)o[nH]4)cc3)cc2)cn1
N#CC(=Cc1cc(Br)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1
COc1ccc(c2noc(N3CCC(C(=O)Nc4ccc(C[NH+]5CCC(C)CC5)cc4)CC3)n2)cc1
CCNc1cc(OCC(F)F)nc(COC)n1
[NH3+]CCCn1ccnc1Cc1cccc([N+](=O)[O-])c1
CCC1(C)C(c2ccccc2)C([N+](=O)[O-])C1N1CCCCC1
CCOc1ccccc1c1ccc(C(C)NC(=O)C(O)C(O)C(=O)N2CCCC2c2cccc(Cl)c2)nc1
COc1cc(Cl)cc(C2=C(O)C(=O)N(c3cccc(C)c3)C2c2cc(Cl)c(OC)c(Cl)c2)c1OC
CCc1nc2c(C)ccnc2n1Cc1ccc(N)cc1
CC(C)C1CCN(C(=O)C(O)C(F)(F)F)CC1
CC1CS(=O)(=O)CC(C)C1=O
COc1ccc(Br)cc1C=NNC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O
CC(Oc1ccc(C(N)=O)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
Cc1ccccc1CNC(=O)c1sc2ccccc2c1N
CC1(C)c2cc(c3c4ccccc4c(c4ccc5ccccc5c4)c4ccccc43)ccc2-c2ccc(c3c4oc5ccccc5c4cc4c5ccccc5oc43)cc21
Cc1cccc(C[NH+](C)Cc2ccccc2B2OC(C)(C)C(C)(C)O2)n1
CNC(=O)C(C)(C)Oc1ccc(OCc2cccc(Cl)c2)cc1
CN1C(=O)CC(C(=O)NCCc2cn3ccsc3[nH+]2)C1(C)C
COc1ccc2[nH+]c(CC3CC[NH2+]CC3)cn2c1
COc1cc(C(=O)Nc2cc(Cl)c(N)c(Cl)c2)ccc1OCc1cscn1
CC(Oc1cccc(C#N)c1)C(=O)Oc1c(Cl)cc(Cl)cc1Cl
CCCC1([NH3+])CN(CC2CCOC2)C1
COc1cc(C(=O)Nc2cc(C)nc3ccc(F)cc23)cc(OC)c1OC
CCC1Oc2ccc(C(C)[NH3+])cc2N(CCC[NH+](C)C)C1=O
CC[Si](CC)(CC)OC1CC(=O)OC(C(C)=Cc2csc(C)n2)CC=C(C(F)(F)F)CC=CCC(C)C(OC(=O)OCC(Cl)(Cl)Cl)C(C)C(=O)C1(C)C
O=[N+]([O-])C1CN(Cc2ccccc2)CC1c1ccc(Cl)c(F)c1
N#Cc1cccc(OS(=O)(=O)c2cc(Br)ccc2Br)c1
CC1=C(c2ccc(O)cc2C)C(C(C)(C)C)=C(C(C)(C)C)C(O)C1(C(=O)[O-])C(=O)[O-]
Cc1cccc(C[NH+]2CCC(NC(=O)c3cccc(N4CCCS4(=O)=O)c3)CC2)c1
CC1(Br)C(Br)=CC=C(OCCOC2=CC=C(Br)C(C)(Br)C2Br)C1Br
CC(C)C(CNC(=O)Cc1ccc(C(=O)[O-])cc1)c1ccccc1
O=C(Cc1csc(NC(=O)c2ccno2)n1)Nc1nc2ccc([N+](=O)[O-])cc2s1
COc1cc(CN2CC[NH2+]CC2)c(F)c(Cl)c1OC
CCCNC(=O)c1csc(c2c(c3ccc(F)cc3)ncn2C2CC[NH+](CCO)CC2)n1
CC(c1cccc(c2cn[nH]n2)c1)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1F
CCC(O)C[NH2+]Cc1ccc(OC)c2ccccc12
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N(c1cc(N)ncn1)[NH+]1CCOCC1
O=C(NCCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1Cl
Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2C=C2SC(Nc3cccc(Cl)c3)=[NH+]C2=O)cc1
Cc1cccc(C2=NC(=Cc3ccccc3O)C(=O)O2)c1
CCCC1CCC(CCSCC)(C(=O)[O-])CC1
NC(=S)NN=Cc1ccc(Sc2ccc(F)cc2F)o1
CC(C)c1nc(CNC(=O)c2csc(c3ccc(Cl)s3)n2)cs1
COc1ccc(C(NC(=O)OC(C)(C)C)S(=O)(=O)c2ccccc2)cc1
O=C([O-])c1cc(NCC(=O)N2CCCC2)ccc1[N+](=O)[O-]
O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCc2sccc2C1
CNC(=O)Oc1cccc(NC(=O)Nc2c(Cl)cccc2Cl)c1
Cc1cc(OCC(=O)NNC(=O)C(F)(F)F)cc(C)c1Cl
C=CCn1c(=NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)sc2c(OC)ccc(OC)c21
Cc1ccc(F)c(CCC#N)c1O
CC[NH+](Cc1ccc(Cl)s1)C(C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
CCC(CC)C(CNC(=O)c1ccccc1SCc1nc(C)no1)[NH+]1CCOCC1
CC(C)[NH2+]C1CC(=O)NC1CO
COc1cc(C2=NC(=Cc3ccc4c(c3)OCO4)C(=O)O2)cc(OC)c1OC
Cc1ccccc1NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
CC(C)(C)[Si](C)(C)OCCl
O=C(CCC1CCCCC1)N1CCCC1CCCO
CCc1nc(C[NH+]2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)no1
CC=CCC([NH3+])C1CCCC1
COc1ccc2c(Cl)c(C(=O)NC(=S)NNC(=O)c3ccc(OC)c(I)c3)sc2c1
Cc1c(CCNS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc2n1C
CC(NC(=O)CCC1CC[NH2+]C1)c1ccccc1C(F)(F)F
Cc1ccc(CC(=O)Nc2ccc(NC(=O)C=Cc3ccc(c4ccc(Br)cc4)o3)cc2C(=O)c2ccccc2)cc1
C[NH+](C)CC1CCc2cc(NC(=O)Nc3ccc(Oc4ccccc4)c(CO)c3)ccc2C1
CCCCCCCCCCCC[Si](CCCCCCCCCCCC)(c1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccccc2)cc1
COC1(CNC(=O)c2ccc(F)cc2C#CCO)CCC1
Cc1ccnc(NCCCC(=O)NC2CC2)c1[N+](=O)[O-]

CCOC1CCCN(S(=O)(=O)c2c[nH]c(CO)c2)C1

CCC(=O)N1CCN(C(=O)NCCc2c[nH]c3cc(C)ccc23)CC1

C[NH2+]C(COC1CCCCCC1)c1ccccc1

CCNC(=O)c1ccc(NC2CC(=O)N(C)C2=O)c(N)c1

CC1=C(C)C(=O)N(c2ccc(Cl)c(C(=O)[O-])c2)C1=O

Cc1cc(F)c(Br)cc1NC(C)c1ccc(F)c(Br)c1

C[NH+]=C(NCC(=O)NCc1ccc(OC)cc1)NCc1ccc(S(C)(=O)=O)c(C)c1

CC1[NH2+]CCn2c(Cc3cccc(F)c3)nnc21

CC(C)CC1CC1N1CC([NH3+])C1=O

CCOc1ccc(NC(=O)CSc2nnc(c3ccoc3C)n2CC)cc1

CCc1cc(NCC(c2ccccc2)C(C)(C)CO)nc(C)n1

CCC(O)(CC)C[NH2+]C1CCCC1C

O=C([O-])CC1(CS(=O)CC2CCCC2)CC1

C[NH+]=C1SC(=Cc2cc(c3ccccc3)n(c3ccccc3)c2c2ccccc2)C(=O)N1C

CCc1ccccc1NC1=C2NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC3(C)Oc4c(C)c([O-])c(c(c4C3=O)C1=O)C2=O

CC(C)C(NC(=O)c1cnc2ccccc2c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1

O=C(c1cc2ccccc2o1)N1CCC(Br)C1

COc1cc(Cc2cnc3[nH]cccc2-3)c(Cl)cc1OCc1nc2ccccc2[nH]1

N#Cc1c(N)nc(c2cc(C(F)(F)F)ccc2[O-])nc1C1CCCCC([NH3+])C1

COc1ccc(c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)n(c3ccc(C)cc3)n2)c(OC)c1

COc1cc(C)c(C(=CC(=O)[O-])CO)c(C)c1C

C=C(C(C)CCCCC)C1CC(C)CC(CO)C1

C[Si]1(C)O[Si](C)(C)O[Si](CCc2ccccc2)(CCc2ccccc2)O[Si](C)(C)O1

COc1ccc(N2CCN(C(=S)c3cccc(OC)c3)CC2)cc1

CCCc1ccc(S(=O)(=O)NN=Cc2cc(OC)c(O)c(OC)c2)cc1

CCOC(=O)c1c2ccc(CC(=O)[N+]([O-])(OCC)OCC)ccc-2c(C(=O)OCC)c1N

CCCCCCCCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

COc1ccc(N2CCN(C(=O)CN(Cc3ccc(C)cc3)S(C)(=O)=O)CC2)cc1

COCCC(C)(C)C[NH2+]C1CCCCC1O

CCOc1ccc(Cl)cc1S(=O)(=O)NC(C)C(=O)Nc1c(F)cccc1F

CCC(NS(=O)(=O)c1ccc(C(=O)[O-])o1)c1nccs1

CNS(=O)(=O)c1ccc(CC([NH3+])C(C)C)cc1

CC(C)CCSc1nc(Cl)ccc1C(=O)NC1CCC2CC3CC2CC1C3

C[NH+](C)CCCOc1ccc(c2ccc(CC(NC(=O)C3CCC(C[NH3+])CC3)C(=O)Nc3ccc(c4nc(=O)o[nH]4)cc3)cc2)cn1

N#CC(=Cc1cc(Br)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1

COc1ccc(c2noc(N3CCC(C(=O)Nc4ccc(C[NH+]5CCC(C)CC5)cc4)CC3)n2)cc1

CCNc1cc(OCC(F)F)nc(COC)n1

[NH3+]CCCn1ccnc1Cc1cccc([N+](=O)[O-])c1

CCC1(C)C(c2ccccc2)C([N+](=O)[O-])C1N1CCCCC1

CCOc1ccccc1c1ccc(C(C)NC(=O)C(O)C(O)C(=O)N2CCCC2c2cccc(Cl)c2)nc1

COc1cc(Cl)cc(C2=C(O)C(=O)N(c3cccc(C)c3)C2c2cc(Cl)c(OC)c(Cl)c2)c1OC

CCc1nc2c(C)ccnc2n1Cc1ccc(N)cc1

CC(C)C1CCN(C(=O)C(O)C(F)(F)F)CC1

CC1CS(=O)(=O)CC(C)C1=O

COc1ccc(Br)cc1C=NNC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O

CC(Oc1ccc(C(N)=O)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1

Cc1ccccc1CNC(=O)c1sc2ccccc2c1N

CC1(C)c2cc(c3c4ccccc4c(c4ccc5ccccc5c4)c4ccccc43)ccc2-c2ccc(c3c4oc5ccccc5c4cc4c5ccccc5oc43)cc21

Cc1cccc(C[NH+](C)Cc2ccccc2B2OC(C)(C)C(C)(C)O2)n1

CNC(=O)C(C)(C)Oc1ccc(OCc2cccc(Cl)c2)cc1

CN1C(=O)CC(C(=O)NCCc2cn3ccsc3[nH+]2)C1(C)C

COc1ccc2[nH+]c(CC3CC[NH2+]CC3)cn2c1

COc1cc(C(=O)Nc2cc(Cl)c(N)c(Cl)c2)ccc1OCc1cscn1

CC(Oc1cccc(C#N)c1)C(=O)Oc1c(Cl)cc(Cl)cc1Cl

CCCC1([NH3+])CN(CC2CCOC2)C1

COc1cc(C(=O)Nc2cc(C)nc3ccc(F)cc23)cc(OC)c1OC

CCC1Oc2ccc(C(C)[NH3+])cc2N(CCC[NH+](C)C)C1=O

CC[Si](CC)(CC)OC1CC(=O)OC(C(C)=Cc2csc(C)n2)CC=C(C(F)(F)F)CC=CCC(C)C(OC(=O)OCC(Cl)(Cl)Cl)C(C)C(=O)C1(C)C

O=[N+]([O-])C1CN(Cc2ccccc2)CC1c1ccc(Cl)c(F)c1

N#Cc1cccc(OS(=O)(=O)c2cc(Br)ccc2Br)c1

CC1=C(c2ccc(O)cc2C)C(C(C)(C)C)=C(C(C)(C)C)C(O)C1(C(=O)[O-])C(=O)[O-]

Cc1cccc(C[NH+]2CCC(NC(=O)c3cccc(N4CCCS4(=O)=O)c3)CC2)c1

CC1(Br)C(Br)=CC=C(OCCOC2=CC=C(Br)C(C)(Br)C2Br)C1Br

CC(C)C(CNC(=O)Cc1ccc(C(=O)[O-])cc1)c1ccccc1

O=C(Cc1csc(NC(=O)c2ccno2)n1)Nc1nc2ccc([N+](=O)[O-])cc2s1

COc1cc(CN2CC[NH2+]CC2)c(F)c(Cl)c1OC

CCCNC(=O)c1csc(c2c(c3ccc(F)cc3)ncn2C2CC[NH+](CCO)CC2)n1

CC(c1cccc(c2cn[nH]n2)c1)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1F

CCC(O)C[NH2+]Cc1ccc(OC)c2ccccc12

Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N(c1cc(N)ncn1)[NH+]1CCOCC1

O=C(NCCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1Cl

Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2C=C2SC(Nc3cccc(Cl)c3)=[NH+]C2=O)cc1

Cc1cccc(C2=NC(=Cc3ccccc3O)C(=O)O2)c1

CCCC1CCC(CCSCC)(C(=O)[O-])CC1

NC(=S)NN=Cc1ccc(Sc2ccc(F)cc2F)o1

CC(C)c1nc(CNC(=O)c2csc(c3ccc(Cl)s3)n2)cs1

COc1ccc(C(NC(=O)OC(C)(C)C)S(=O)(=O)c2ccccc2)cc1

O=C([O-])c1cc(NCC(=O)N2CCCC2)ccc1[N+](=O)[O-]

O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCc2sccc2C1

CNC(=O)Oc1cccc(NC(=O)Nc2c(Cl)cccc2Cl)c1

Cc1cc(OCC(=O)NNC(=O)C(F)(F)F)cc(C)c1Cl

C=CCn1c(=NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)sc2c(OC)ccc(OC)c21

Cc1ccc(F)c(CCC#N)c1O

CC[NH+](Cc1ccc(Cl)s1)C(C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1

CCC(CC)C(CNC(=O)c1ccccc1SCc1nc(C)no1)[NH+]1CCOCC1

CC(C)[NH2+]C1CC(=O)NC1CO

COc1cc(C2=NC(=Cc3ccc4c(c3)OCO4)C(=O)O2)cc(OC)c1OC

Cc1ccccc1NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1

CC(C)(C)[Si](C)(C)OCCl

O=C(CCC1CCCCC1)N1CCCC1CCCO

CCc1nc(C[NH+]2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)no1

CC=CCC([NH3+])C1CCCC1

COc1ccc2c(Cl)c(C(=O)NC(=S)NNC(=O)c3ccc(OC)c(I)c3)sc2c1

Cc1c(CCNS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc2n1C

CC(NC(=O)CCC1CC[NH2+]C1)c1ccccc1C(F)(F)F

Cc1ccc(CC(=O)Nc2ccc(NC(=O)C=Cc3ccc(c4ccc(Br)cc4)o3)cc2C(=O)c2ccccc2)cc1

C[NH+](C)CC1CCc2cc(NC(=O)Nc3ccc(Oc4ccccc4)c(CO)c3)ccc2C1

CCCCCCCCCCCC[Si](CCCCCCCCCCCC)(c1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccccc2)cc1

COC1(CNC(=O)c2ccc(F)cc2C#CCO)CCC1

Cc1ccnc(NCCCC(=O)NC2CC2)c1[N+](=O)[O-]