AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
CC(C)NC(=O)C(C)NC(=O)CC1(CC(=O)[O-])CCCC1
CC(C)Oc1ccc(c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCCC(c4ccc(F)c(F)c4)C3)n2)cn1
CC(C)[Si](C#Cc1c2cc3ccc(Br)cc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3ccc(Br)cc3cc12)(C(C)C)C(C)C
C=C(C)C(=O)OCCCC(=O)CCCCCCC
CN(C)c1ccc(C=NNC(=O)c2ccn[nH]2)cc1
O=C(NC1CCCC1)c1ccc(NC(=O)c2cc(F)c(F)cc2F)cc1
C[NH2+]CC1(C([NH2+]C)c2ccc(C(C)(C)C)cc2)CC1
CCn1c(=O)[nH]c2cc(C(=O)N3CCCC([NH2+]C(C)C)C3)ccc21
CCCC(C[NH3+])(CCC)N(C)Cc1cccc(F)c1
COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(c3cncnc3)c(C)cc2s1
CC1C(N2CCOCC2)CC[NH+]1Cc1c(Cl)cccc1OC(F)F
Cc1csc(C(O)C2CCOC3(CCSC3)C2)n1
COc1cccc(C2CCCN2S(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1
Cc1ccnc(N2CCSCC2CC(=O)[O-])n1
CCOc1ccccc1N1CCC(C[NH2+]C)C1C
Cc1cncc(N2CCC([NH3+])C(C)C2C)c1
NC(=O)C1=C(O)C(=O)N2CCCC(N3CCCCS3(=O)=O)C2[NH+]1Cc1ccc(F)cc1
O=C(NCCCCCC[NH2+]CC1Cc2ccccc2O1)c1ccccc1
FC(F)(F)C1(c2ccc(CCCOc3ccc(C4(C(F)(F)F)NN4)cc3)cc2)NN1
CCC(=O)N1CC(CC(O)CC)CC([NH2+]CCCO)C1
CNC(=O)c1ccc2c(c1)C(=O)NC2(OC)OC
CC(=O)c1ccc(NC(=O)c2cccnc2Cl)cc1
CC(O)CNC(=O)C[NH2+]C(C)(C)C
CCCCCCCCCCCCCCCCCCc1ccc(C(N)=O)c(CCCCCCCCCCCCCCCCCC)c1C(N)=O
[NH3+]C1C(=O)NC1Cn1nnc(CNC(=O)[O-])n1
C[n+]1ccc(c2cc3ccc4cccnc4c3[nH]2)cc1
CCCC1=C2C(CCC(=Cc3ccc(O)cc3)c3ccccc3)OCC2C2C(=O)N(C3CC[NH+](Cc4ccccc4)CC3)C(=O)C2C1
CCC[NH2+]Cc1cnc(N(C)CCSC)s1
CCOC(OCC)C(O)Cc1c(Cl)c(C)nn1CC
O=C(NCc1cccnc1OC1CCCC1)c1cn2cccnc2[nH+]1
c1cc(NCC2CC[NH+](C3CC3)C2)cc[nH+]1
CC(=O)c1c[nH]c(C(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)c1
Cc1cccc(c2cnc(CCl)o2)c1F
CCOC1CC(NC(=O)c2ccc(Cl)cc2C)(C(=O)[O-])C1(C)C
Cc1nc(CCNS(=O)(=O)c2ccc(C(N)=S)nc2)cs1
Cc1ccc(C2CCNc3[nH+]c(C(C)(C)C)cn32)c(C)c1
COc1ccc(c2sc(COC(=O)C(Cc3ccccc3)NC(=O)OCc3ccccc3)c3c2OCCO3)cc1OC
Cc1nc(C[NH3+])c(C(F)F)cc1I
CSCC(C)C[NH2+]C1CC(C)Sc2sccc21
CC(C)(O)CNc1cc(N2CCOCC2)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1N
Cc1ccc(n2c3ccccc3c3cc(c4ccc(c5ccccc5c5ccccc5c5ccc(c6nc7ccccc7n6c6ccccc6)cc5)cc4)ccc32)cc1
COc1ccc(CC([NH3+])c2ccc(Br)cc2Br)cc1
CCCC(=O)Oc1cccc(c2nc3ccc(Br)cn3c2NC2CCCCC2)c1
O=C(CS(=O)(=O)C1CCCC1)NCCOc1ccc(F)cc1F
CCCCCc1ccc(OC(F)(F)CCc2ccc(C#Cc3ccc(CCC)cc3)cc2)cc1F
COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(N)nc(Cl)c2CCC2(O)C=CC=CC2)cc1
CC[NH2+]C(CC)C(C)Cc1c(Cl)cccc1[N+](=O)[O-]
CCC(CC)NC(=O)COc1ccc2c(c1)CCCC2[NH3+]
CCCC(OCC)c1noc(C=Cc2cccc(N)c2)n1
COC1(CC(=O)Nc2ccc(Br)cn2)CCC1
CC(=O)C(C)(Cc1cc(F)ccc1F)N1COC(C)=C(c2ccccc2)C1=O
Cc1ccc(c2nc(C(=O)C(C#N)C(=O)NCCCOC(C)C)cs2)cc1
CCC[NH+]1CCN(c2nc(C[NH2+]C(C)(C)C)cs2)CC1
CCCCNC(=O)N1CCc2cc(OC)ccc2C1c1ccccc1
Cc1ccncc1C[NH2+]C1CCC2CCCCC2C1
C=CCN(CCNC(=O)Cc1ccccc1C)S(C)(=O)=O
Cc1cc(c2ccc(CNc3nccc4cc(c5nncs5)ncc34)cc2)ccn1
O=C([O-])c1cc(C(=O)[O-])cc(c2cccc(O)c2)c1
COc1cc(C)c(NC(=O)C[NH+](C)C)cc1N
CC1CC[NH2+]C1C(=O)NOCC(N)=O
CN(C)C(=O)c1ccc(NC(=O)CC(C)(C)[NH3+])cc1
Cn1c(NCC(=O)c2ccc(C[NH+]3CCOCC3)cc2)nc(c2ccncn2)cc1=O
O=C1N=C(SCc2ccccc2Cl)N[NH+]2C1=c1ccccc1=NC2c1ccc(c2ccc([N+](=O)[O-])cc2)o1
Cc1nc(c2cc(Cl)ccc2Br)nc(NN)c1C(C)C
Oc1cc(Br)cc(c2ccccc2O)c1
CC(C)(C)OC(=O)NC12CC(OCc3ccccc3)C(COCc3ccccc3)C1C2
C=CCCCN(C)C(NCC)=[NH+]CCc1ccc2c(c1)CCO2
CCN(CC)c1ccc(Nc2cc(NCc3ccccn3)nc(C)n2)c(C)c1
CC(=O)Oc1c(OC(=O)c2ccccc2)c(c2ccc(O)cc2)c(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1c1ccc(O)cc1
O=[N+]([O-])c1ccccc1CC(O)c1cc(Cl)ccc1F
CC(C(=O)NN)c1ccc(Cn2cccc(Br)c2=O)cc1
CC[NH2+]CC(Cc1ccc(F)cc1)C(C)CC
COc1ccc(C(C)[NH2+]C(c2cccs2)C(C)C)cc1
N#CCC1CC2C=CCC1C2Cl
Cc1ccccc1n1c(=S)[nH]nc1c1cccc([N+](=O)[O-])c1
CCC(C[NH2+]C(C)C)N1CCS(=O)(=O)CC1
Cc1nn(C)c(Cl)c1S(=O)(=O)NCc1ccccc1C(F)(F)F
CCOC(=O)c1cc(CC(=O)OC)n(c2ccccc2)n1
CCCCCCCC(C)(CN)[NH2+]CC(C)C
COC(=O)c1ccc(COc2cc(F)cc(CO)c2)nc1
Brc1nc(C2CCSCC2)no1
CN(C)C(=O)c1ccc(N)c(OC2CC[NH+](Cc3ccccc3)C2)c1
CCC[NH2+]C(COc1ccccc1C)c1ccccc1C
CC(C)C1COCS(=O)(c2ccccc2)=N1
Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)C[NH+]1CCC(C(=O)NCCC(=O)Nc2ccccc2Br)CC1
CC(C)[NH+]1CCc2nc(NC3CC3)sc2C1
O=C(CSc1ccc(Br)cc1)Nc1nc2c(s1)C[NH+](Cc1ccccc1)CC2
CC(F)(F)C(=O)OCCCCCCCCCCCCC(=O)OC1(C)C2CC3CC(C2)CC1C3
O=S(=O)(CCc1ccc(F)cc1)NCc1cccc(C2=NOC(O)(C(F)(F)F)C2)c1
Cc1cc(SC#N)ccc1NC(=O)COC(=O)Cc1ccc(Cl)c(Cl)c1
COc1ccc(CNc2cc(C)ccc2OC)cc1Cl
Cc1ccc(Cc2nc(=S)c(C(C)C)c(C)[nH]2)cc1C
CC1=NNC2=[N+](C1C)C1C(=O)N(C)C(=O)N(C)C1=N2
Nc1ncnc(SCC(O)CO)c1Br
CCC(C)NC(=O)c1ccc(Cl)c(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C(=O)Nc3cc(C(=O)Nc4ccccc4C)ccc3C)C(C)C)CC2)c1
Cc1ccc(F)c(NC(=O)c2n[nH]c(=O)c3ccccc23)c1
Cc1cn(c2c(Cl)cc(Br)cc2Cl)c(SCC(=O)[O-])[nH+]1
CCCC(=O)Nc1cc2c(c3c1ncn3CCC)Nc1cc(C)c(N(CC)CC)cc1O2
Fc1ccc(c2ncc(CC(F)(F)F)o2)cc1
CCCc1ccc(C(CSc2cc(C)nn2C)[NH2+]C)cc1

CC(C)NC(=O)C(C)NC(=O)CC1(CC(=O)[O-])CCCC1

CC(C)Oc1ccc(c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCCC(c4ccc(F)c(F)c4)C3)n2)cn1

CC(C)[Si](C#Cc1c2cc3ccc(Br)cc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3ccc(Br)cc3cc12)(C(C)C)C(C)C

C=C(C)C(=O)OCCCC(=O)CCCCCCC

CN(C)c1ccc(C=NNC(=O)c2ccn[nH]2)cc1

O=C(NC1CCCC1)c1ccc(NC(=O)c2cc(F)c(F)cc2F)cc1

C[NH2+]CC1(C([NH2+]C)c2ccc(C(C)(C)C)cc2)CC1

CCn1c(=O)[nH]c2cc(C(=O)N3CCCC([NH2+]C(C)C)C3)ccc21

CCCC(C[NH3+])(CCC)N(C)Cc1cccc(F)c1

COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(c3cncnc3)c(C)cc2s1

CC1C(N2CCOCC2)CC[NH+]1Cc1c(Cl)cccc1OC(F)F

Cc1csc(C(O)C2CCOC3(CCSC3)C2)n1

COc1cccc(C2CCCN2S(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1

Cc1ccnc(N2CCSCC2CC(=O)[O-])n1

CCOc1ccccc1N1CCC(C[NH2+]C)C1C

Cc1cncc(N2CCC([NH3+])C(C)C2C)c1

NC(=O)C1=C(O)C(=O)N2CCCC(N3CCCCS3(=O)=O)C2[NH+]1Cc1ccc(F)cc1

O=C(NCCCCCC[NH2+]CC1Cc2ccccc2O1)c1ccccc1

FC(F)(F)C1(c2ccc(CCCOc3ccc(C4(C(F)(F)F)NN4)cc3)cc2)NN1

CCC(=O)N1CC(CC(O)CC)CC([NH2+]CCCO)C1

CNC(=O)c1ccc2c(c1)C(=O)NC2(OC)OC

CC(=O)c1ccc(NC(=O)c2cccnc2Cl)cc1

CC(O)CNC(=O)C[NH2+]C(C)(C)C

CCCCCCCCCCCCCCCCCCc1ccc(C(N)=O)c(CCCCCCCCCCCCCCCCCC)c1C(N)=O

[NH3+]C1C(=O)NC1Cn1nnc(CNC(=O)[O-])n1

C[n+]1ccc(c2cc3ccc4cccnc4c3[nH]2)cc1

CCCC1=C2C(CCC(=Cc3ccc(O)cc3)c3ccccc3)OCC2C2C(=O)N(C3CC[NH+](Cc4ccccc4)CC3)C(=O)C2C1

CCC[NH2+]Cc1cnc(N(C)CCSC)s1

CCOC(OCC)C(O)Cc1c(Cl)c(C)nn1CC

O=C(NCc1cccnc1OC1CCCC1)c1cn2cccnc2[nH+]1

c1cc(NCC2CC[NH+](C3CC3)C2)cc[nH+]1

CC(=O)c1c[nH]c(C(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)c1

Cc1cccc(c2cnc(CCl)o2)c1F

CCOC1CC(NC(=O)c2ccc(Cl)cc2C)(C(=O)[O-])C1(C)C

Cc1nc(CCNS(=O)(=O)c2ccc(C(N)=S)nc2)cs1

Cc1ccc(C2CCNc3[nH+]c(C(C)(C)C)cn32)c(C)c1

COc1ccc(c2sc(COC(=O)C(Cc3ccccc3)NC(=O)OCc3ccccc3)c3c2OCCO3)cc1OC

Cc1nc(C[NH3+])c(C(F)F)cc1I

CSCC(C)C[NH2+]C1CC(C)Sc2sccc21

CC(C)(O)CNc1cc(N2CCOCC2)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1N

Cc1ccc(n2c3ccccc3c3cc(c4ccc(c5ccccc5c5ccccc5c5ccc(c6nc7ccccc7n6c6ccccc6)cc5)cc4)ccc32)cc1

COc1ccc(CC([NH3+])c2ccc(Br)cc2Br)cc1

CCCC(=O)Oc1cccc(c2nc3ccc(Br)cn3c2NC2CCCCC2)c1

O=C(CS(=O)(=O)C1CCCC1)NCCOc1ccc(F)cc1F

CCCCCc1ccc(OC(F)(F)CCc2ccc(C#Cc3ccc(CCC)cc3)cc2)cc1F

COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(N)nc(Cl)c2CCC2(O)C=CC=CC2)cc1

CC[NH2+]C(CC)C(C)Cc1c(Cl)cccc1[N+](=O)[O-]

CCC(CC)NC(=O)COc1ccc2c(c1)CCCC2[NH3+]

CCCC(OCC)c1noc(C=Cc2cccc(N)c2)n1

COC1(CC(=O)Nc2ccc(Br)cn2)CCC1

CC(=O)C(C)(Cc1cc(F)ccc1F)N1COC(C)=C(c2ccccc2)C1=O

Cc1ccc(c2nc(C(=O)C(C#N)C(=O)NCCCOC(C)C)cs2)cc1

CCC[NH+]1CCN(c2nc(C[NH2+]C(C)(C)C)cs2)CC1

CCCCNC(=O)N1CCc2cc(OC)ccc2C1c1ccccc1

Cc1ccncc1C[NH2+]C1CCC2CCCCC2C1

C=CCN(CCNC(=O)Cc1ccccc1C)S(C)(=O)=O

Cc1cc(c2ccc(CNc3nccc4cc(c5nncs5)ncc34)cc2)ccn1

O=C([O-])c1cc(C(=O)[O-])cc(c2cccc(O)c2)c1

COc1cc(C)c(NC(=O)C[NH+](C)C)cc1N

CC1CC[NH2+]C1C(=O)NOCC(N)=O

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

Cn1c(NCC(=O)c2ccc(C[NH+]3CCOCC3)cc2)nc(c2ccncn2)cc1=O

O=C1N=C(SCc2ccccc2Cl)N[NH+]2C1=c1ccccc1=NC2c1ccc(c2ccc([N+](=O)[O-])cc2)o1

Cc1nc(c2cc(Cl)ccc2Br)nc(NN)c1C(C)C

Oc1cc(Br)cc(c2ccccc2O)c1

CC(C)(C)OC(=O)NC12CC(OCc3ccccc3)C(COCc3ccccc3)C1C2

C=CCCCN(C)C(NCC)=[NH+]CCc1ccc2c(c1)CCO2

CCN(CC)c1ccc(Nc2cc(NCc3ccccn3)nc(C)n2)c(C)c1

CC(=O)Oc1c(OC(=O)c2ccccc2)c(c2ccc(O)cc2)c(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1c1ccc(O)cc1

O=[N+]([O-])c1ccccc1CC(O)c1cc(Cl)ccc1F

CC(C(=O)NN)c1ccc(Cn2cccc(Br)c2=O)cc1

CC[NH2+]CC(Cc1ccc(F)cc1)C(C)CC

COc1ccc(C(C)[NH2+]C(c2cccs2)C(C)C)cc1

N#CCC1CC2C=CCC1C2Cl

Cc1ccccc1n1c(=S)[nH]nc1c1cccc([N+](=O)[O-])c1

CCC(C[NH2+]C(C)C)N1CCS(=O)(=O)CC1

Cc1nn(C)c(Cl)c1S(=O)(=O)NCc1ccccc1C(F)(F)F

CCOC(=O)c1cc(CC(=O)OC)n(c2ccccc2)n1

CCCCCCCC(C)(CN)[NH2+]CC(C)C

COC(=O)c1ccc(COc2cc(F)cc(CO)c2)nc1

Brc1nc(C2CCSCC2)no1

CN(C)C(=O)c1ccc(N)c(OC2CC[NH+](Cc3ccccc3)C2)c1

CCC[NH2+]C(COc1ccccc1C)c1ccccc1C

CC(C)C1COCS(=O)(c2ccccc2)=N1

Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)C[NH+]1CCC(C(=O)NCCC(=O)Nc2ccccc2Br)CC1

CC(C)[NH+]1CCc2nc(NC3CC3)sc2C1

O=C(CSc1ccc(Br)cc1)Nc1nc2c(s1)C[NH+](Cc1ccccc1)CC2

CC(F)(F)C(=O)OCCCCCCCCCCCCC(=O)OC1(C)C2CC3CC(C2)CC1C3

O=S(=O)(CCc1ccc(F)cc1)NCc1cccc(C2=NOC(O)(C(F)(F)F)C2)c1

Cc1cc(SC#N)ccc1NC(=O)COC(=O)Cc1ccc(Cl)c(Cl)c1

COc1ccc(CNc2cc(C)ccc2OC)cc1Cl

Cc1ccc(Cc2nc(=S)c(C(C)C)c(C)[nH]2)cc1C

CC1=NNC2=[N+](C1C)C1C(=O)N(C)C(=O)N(C)C1=N2

Nc1ncnc(SCC(O)CO)c1Br

CCC(C)NC(=O)c1ccc(Cl)c(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C(=O)Nc3cc(C(=O)Nc4ccccc4C)ccc3C)C(C)C)CC2)c1

Cc1ccc(F)c(NC(=O)c2n[nH]c(=O)c3ccccc23)c1

Cc1cn(c2c(Cl)cc(Br)cc2Cl)c(SCC(=O)[O-])[nH+]1

CCCC(=O)Nc1cc2c(c3c1ncn3CCC)Nc1cc(C)c(N(CC)CC)cc1O2

Fc1ccc(c2ncc(CC(F)(F)F)o2)cc1

CCCc1ccc(C(CSc2cc(C)nn2C)[NH2+]C)cc1