AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
CCc1csc(C2CCCN(c3nc(c4cccnc4)nc4c3CCC4)C2)n1
CCCCC(C[NH3+])NS(=O)(=O)CCC(C)(C)C
COc1cc(C=Cc2ccncc2C#N)cc(Br)c1O
COCc1ccc(NCC2CCC[NH2+]C2)cc1
CC[NH+](CC)Cc1nsc(NS(=O)(=O)c2cccc(Cl)c2C)n1
Cc1ccc(N2CC(c3ccccc3)([N+](=O)[O-])CCC2=O)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1
COc1ccccc1N1CC[NH+](C2=C(Cl)C(=O)N(c3ccc(C)c(Cl)c3)C2=O)CC1
CCCCCCCCCCCCn1c(I)c2c(c1C(=O)OCC)OCCCO2
CC(C)(O)C[NH+](Cc1ccccc1)Cc1ccc(F)cc1F
COCCCNc1cc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccn1
C=CCOc1ccc(C2C(C#N)=C([NH3+])Oc3cc4c(cc32)OCO4)cc1OC
CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COc2nccc3ccccc23)C2(C)C=CC(=O)C=C12
CCC[NH2+]C(c1c(Br)cnn1CC)C(C)C1CC1
[NH3+]Cc1cnc(Oc2ccc(F)cc2Br)nc1
Cc1ccc(C(=O)CCC(=O)Nc2cc3c(cc2Cl)OCCO3)cc1C
CC(=O)Nc1cccc(C(=O)NCCCc2ccccc2)c1
CCc1cc(N2CCCC(NC(=O)N3CCC([NH2+]C)C3)C2)ncn1
O=C1NC(=O)C2(CCCN(S(=O)(=O)CCC3CCCC3)C2)N1
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CNc2ccc(n3cncn3)cc2)cc1
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(F)cc3)C2c2cccc(OC)c2)cc1C(C)(C)C
CCCCCCCCCCCCCCCC(=O)NCCCCCCC(=O)CC(O)C(O)CO
CCOc1ccc(OC(C)C(=O)NNC(=O)C=Cc2ccc(C)c(Cl)c2)cc1
C#CCNC(NCc1ccc(F)cc1)=[NH+]C
CCN(CCC(=O)[O-])C(N)=O
COc1ccc(CNc2cnnc(Nc3ccccc3C(C)C)n2)cc1OC
CC(=O)ON=C(C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(N4CCOCC4)cc3)cc2)cc1)c1cc(C)ccc1C
O=C(c1cc2sccc2n1Cc1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
COc1ccc(CC(C)(C)[NH2+]CC(COc2ncccc2C#N)OC(=O)C=CC(=O)OC(C[NH2+]C(C)(C)Cc2ccc(OC)cc2)COc2ncccc2C#N)cc1
O=C([O-])C(CC1CC1)c1cc(OCC(F)(F)F)c(C(F)(F)F)c(c2ccc(C(F)(F)F)cc2)c1
CC1(C(=O)[O-])CCCC[NH+]1Cc1ccccn1
C=C(CCC12OC(CO)C(O)(C(=O)[O-])C(C(=O)[O-])(O1)C(O)C2O[Si]C(C)(C)C(C)C)C(OC(C)=O)C(C)Cc1ccccc1
OC(Cc1cccs1)c1c(Cl)cccc1Cl
COc1ccc(CCNC(=S)NCc2cccc3ccccc23)cc1OC
CC(=O)OC1CCOC(=O)C(C2CCCC[NH2+]2)C1
Cc1nn(CC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)c(C)c1[N+](=O)[O-]
Cc1c(C(=O)Nc2cccc(CC(=O)[O-])c2)nnn1Cc1ccc(Cl)c(Cl)c1
c1cc(c2ccc3c(c2)C2(CC[NH2+]CC2)CN3c2ncnc3[nH]ccc23)ccn1
CC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)c2cccnc12
O=C([O-])C[NH+](CC1CC1)C1CC([NH2+]Cc2cnn3ccccc23)C1
CC(C)(C)Cc1ccccc1Oc1ccccc1
Cc1cccc(C(=O)Nc2ccc(F)c(NC(=O)C(C)NC(=O)C3CC[NH+](C(C)C(=O)Nc4ccc(C(=O)NC5CCCCC5C)cc4C)CC3)c2)c1
CCOCCn1nc(CN2CC[NH2+]CC2)c2nc(N3CC[NH2+]CC3)nc(Nc3ccncn3)c21
CC(=O)Nc1c(C(=O)OC(C)(C)C)c(C)c(C)n1CC(=O)[O-]
CCc1cnc(N2CC3C(COc4ccc(c5ccnnc5)cn4)C3C2)nc1
Cc1cc2nnc(C(=O)N3CCCN3C(=O)c3csc(c4cccnc4)n3)c(C)n2n1
CCCCCCCc1c(O)c(O)cc2c1Oc1ccccc1O2
O=C(NCc1cccc2cc(C[NH+]3CC3)ccc12)c1ccc(c2ccc(Cl)cc2)cc1
C=C(C)CC1CN(C(=O)Nc2cccc(c3nn[n-]n3)c2)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F
CC(C)(C)c1csc2c[nH+]c(CN)n12
CCC([NH3+])CC(O)c1ccc(C(C)C)cc1
O=C(C1=NNCC1c1coc2ccccc2c1=O)c1cccc2ccccc12
Cc1ccc(C(=O)[O-])cc1N=Cc1c(C)[nH]n(c2ccc(Br)cc2)c1=O
CC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)C[NH+]3CCOCC3)CC2)c1C
Cc1ccc(CC2(OC(=O)C(F)(F)F)NC(c3ccccc3)C(c3ccccc3)[NH2+]2)cc1
CCC(C(=O)[O-])N(C)C(=O)N1Cc2ccccc2C1
Cc1nc(C(F)(F)F)ccc1C(=O)N(Cc1cccc(F)c1)C1CC1
CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NNc1ccccc1
c1ccc(c2oc3c(ccc4c3c3ccccc3n4c3ccc(C4=NC(c5ccncc5)[NH+]5C(c6ccc(c7ccncc7)cc6)N45)cc3)c2c2ccccc2)cc1
C=CCNC(=O)c1cnc2c(C3(Cl)C=C(c4ccccc4C(C)C)C=N3)cccc2c1
O=C(NC1C=Cc2ccccc21)C(Cl)(Cl)Cl
CCOc1cccc(c2cnc3c4cnnc4c([N+](=O)[O-])cc3c(c3ccccc3Cl)n2)c1
CC(Cc1ccc(O)cc1)C12CCC(=O)C=C1OCO2
COC1CCN(S(=O)(=O)c2c(C)nn(CC(=O)[O-])c2C)C1
O=C(OC(c1cccc(Cl)c1)c1nccc2ccccc12)c1ccccc1
CC(C)CC1CC([NH3+])c2cccn21
COCCOC(C)C(=O)NC1CCN(c2ccccc2OC(F)F)C1
O=C1CCc2cc(OCCCCS(=O)CCc3ccccc3)ccc2N1
Cc1ccc(NC(=O)OC(c2ccccc2OCCO)C(C=CC(=O)[O-])Oc2ccccc2)cc1
C[NH+]1CCC(C(NC(=O)[O-])(c2ccccc2)c2cccc(OCCCCCCCCC[NH2+]CC(O)c3ccc(O)c4[nH]c(=O)ccc34)c2)CC1
CCC(C)CC(C)n1c(C(C)Cl)nc2ccc(F)c(F)c21
CCC(Br)CCCOCC(F)(F)F
COc1ccc(S(=O)(=O)N(Cc2ccccc2)CC(C)CCC(N)=O)cc1
CCOC(=O)c1c(C)c2c(c(C)c1c1c(OC)ccc3ccccc31)COC2
COc1ccc(C=NNc2n[nH]c3c4ccccc4nc-3n2)cc1O
O=C([O-])NCCC1CCC(Nc2ccc3[nH+]cc(c4ccncc4)n3n2)CC1
O=C(CSc1ccc(O)cc1)Nc1c(Cl)cc(Cl)cc1Cl
CCC[NH2+]Cc1ccc(SCC2CCCC2)cc1Cl
CS(=O)(=O)NCCCNC(=O)c1cc([S-])ccc1F
CCOC(=O)C(C=C(Cl)Cl)(C(C)=O)C(=O)OCC
COCC1CC[NH+](C(C)c2cc(O)cc(O)c2)C1
CNC(=O)c1cccc(NC(=O)C[NH+]2CCC(C(=O)NC(C)C(=O)Nc3ccc(C(N)=O)cc3)CC2)c1C
CC1C(c2ccccc2)OC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCCCCO)C4C(=O)N(c2ccc(Cl)cc2)CC=CCCC(=O)N1C
CCOCCN1CCCN(CCOCC)CC[NH+](CCOCC)CCC[NH+](CCOCC)CC1
COc1csc2cc(CC(=O)[O-])cc(C)c12
CC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C
O=[N+]([O-])c1ccc(NCCNc2ncccc2C(F)(F)F)c([N+](=O)[O-])c1
CCN1C(=O)c2ccc(C(=O)NCC3(c4ccc(Cl)cc4)CCC3)cc2S1(=O)=O
NC(=O)C1CCCN1S(=O)(=O)CC(=O)[O-]
CC1(O)CCC[NH+](Cc2ccc(OC3CCN3N3N=C(c4ccccc4)OC3C=O)cc2)CC1
CC([NH3+])c1oc(c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)Nc1cn[nH]c1
Cc1nn(CCO)c(C)c1C[NH+]1CCN2CCCCC2C1
CCc1c(C)c2cc3nc(cc4[nH]c(c5c6nc(cc1n2)c(C)c6=C(O)C5)C(CCC(=O)OCCOCCOCCOC(C)=O)C4C)c(C)c3CO
CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)c(C(F)F)cn3S(=O)(=O)c2ccc(Cl)cc2)CC1
CCCNC(=S)Nc1ccn(Cc2ccc(Cl)cc2)n1
CCOc1ccc(Br)cc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1
CCN(CC(=O)NC(C)C)C(=O)CCC1CCCC[NH2+]1
CC(O)CCOc1ccc(Cl)cc1Oc1ccccc1
Cc1ccccc1C1C(=O)C(c2ccccc2C)c2ccccc21
C1=NCC(=CNc2ccc(C[NH+]3CCCCC3)cc2)c2cc(Nc3ccccc3)ccc21
Cc1nc(Cl)c(C)c(Cc2ccncc2)n1

CCc1csc(C2CCCN(c3nc(c4cccnc4)nc4c3CCC4)C2)n1

CCCCC(C[NH3+])NS(=O)(=O)CCC(C)(C)C

COc1cc(C=Cc2ccncc2C#N)cc(Br)c1O

COCc1ccc(NCC2CCC[NH2+]C2)cc1

CC[NH+](CC)Cc1nsc(NS(=O)(=O)c2cccc(Cl)c2C)n1

Cc1ccc(N2CC(c3ccccc3)([N+](=O)[O-])CCC2=O)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1

COc1ccccc1N1CC[NH+](C2=C(Cl)C(=O)N(c3ccc(C)c(Cl)c3)C2=O)CC1

CCCCCCCCCCCCn1c(I)c2c(c1C(=O)OCC)OCCCO2

CC(C)(O)C[NH+](Cc1ccccc1)Cc1ccc(F)cc1F

COCCCNc1cc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccn1

C=CCOc1ccc(C2C(C#N)=C([NH3+])Oc3cc4c(cc32)OCO4)cc1OC

CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COc2nccc3ccccc23)C2(C)C=CC(=O)C=C12

CCC[NH2+]C(c1c(Br)cnn1CC)C(C)C1CC1

[NH3+]Cc1cnc(Oc2ccc(F)cc2Br)nc1

Cc1ccc(C(=O)CCC(=O)Nc2cc3c(cc2Cl)OCCO3)cc1C

CC(=O)Nc1cccc(C(=O)NCCCc2ccccc2)c1

CCc1cc(N2CCCC(NC(=O)N3CCC([NH2+]C)C3)C2)ncn1

O=C1NC(=O)C2(CCCN(S(=O)(=O)CCC3CCCC3)C2)N1

CCN(CC)S(=O)(=O)c1ccc(NC(=O)CNc2ccc(n3cncn3)cc2)cc1

CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(F)cc3)C2c2cccc(OC)c2)cc1C(C)(C)C

CCCCCCCCCCCCCCCC(=O)NCCCCCCC(=O)CC(O)C(O)CO

CCOc1ccc(OC(C)C(=O)NNC(=O)C=Cc2ccc(C)c(Cl)c2)cc1

C#CCNC(NCc1ccc(F)cc1)=[NH+]C

CCN(CCC(=O)[O-])C(N)=O

COc1ccc(CNc2cnnc(Nc3ccccc3C(C)C)n2)cc1OC

CC(=O)ON=C(C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(N4CCOCC4)cc3)cc2)cc1)c1cc(C)ccc1C

O=C(c1cc2sccc2n1Cc1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1

COc1ccc(CC(C)(C)[NH2+]CC(COc2ncccc2C#N)OC(=O)C=CC(=O)OC(C[NH2+]C(C)(C)Cc2ccc(OC)cc2)COc2ncccc2C#N)cc1

O=C([O-])C(CC1CC1)c1cc(OCC(F)(F)F)c(C(F)(F)F)c(c2ccc(C(F)(F)F)cc2)c1

CC1(C(=O)[O-])CCCC[NH+]1Cc1ccccn1

C=C(CCC12OC(CO)C(O)(C(=O)[O-])C(C(=O)[O-])(O1)C(O)C2O[Si]C(C)(C)C(C)C)C(OC(C)=O)C(C)Cc1ccccc1

OC(Cc1cccs1)c1c(Cl)cccc1Cl

COc1ccc(CCNC(=S)NCc2cccc3ccccc23)cc1OC

CC(=O)OC1CCOC(=O)C(C2CCCC[NH2+]2)C1

Cc1nn(CC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)c(C)c1[N+](=O)[O-]

Cc1c(C(=O)Nc2cccc(CC(=O)[O-])c2)nnn1Cc1ccc(Cl)c(Cl)c1

c1cc(c2ccc3c(c2)C2(CC[NH2+]CC2)CN3c2ncnc3[nH]ccc23)ccn1

CC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)c2cccnc12

O=C([O-])C[NH+](CC1CC1)C1CC([NH2+]Cc2cnn3ccccc23)C1

CC(C)(C)Cc1ccccc1Oc1ccccc1

Cc1cccc(C(=O)Nc2ccc(F)c(NC(=O)C(C)NC(=O)C3CC[NH+](C(C)C(=O)Nc4ccc(C(=O)NC5CCCCC5C)cc4C)CC3)c2)c1

CCOCCn1nc(CN2CC[NH2+]CC2)c2nc(N3CC[NH2+]CC3)nc(Nc3ccncn3)c21

CC(=O)Nc1c(C(=O)OC(C)(C)C)c(C)c(C)n1CC(=O)[O-]

CCc1cnc(N2CC3C(COc4ccc(c5ccnnc5)cn4)C3C2)nc1

Cc1cc2nnc(C(=O)N3CCCN3C(=O)c3csc(c4cccnc4)n3)c(C)n2n1

CCCCCCCc1c(O)c(O)cc2c1Oc1ccccc1O2

O=C(NCc1cccc2cc(C[NH+]3CC3)ccc12)c1ccc(c2ccc(Cl)cc2)cc1

C=C(C)CC1CN(C(=O)Nc2cccc(c3nn[n-]n3)c2)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F

CC(C)(C)c1csc2c[nH+]c(CN)n12

CCC([NH3+])CC(O)c1ccc(C(C)C)cc1

O=C(C1=NNCC1c1coc2ccccc2c1=O)c1cccc2ccccc12

Cc1ccc(C(=O)[O-])cc1N=Cc1c(C)[nH]n(c2ccc(Br)cc2)c1=O

CC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)C[NH+]3CCOCC3)CC2)c1C

Cc1ccc(CC2(OC(=O)C(F)(F)F)NC(c3ccccc3)C(c3ccccc3)[NH2+]2)cc1

CCC(C(=O)[O-])N(C)C(=O)N1Cc2ccccc2C1

Cc1nc(C(F)(F)F)ccc1C(=O)N(Cc1cccc(F)c1)C1CC1

CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NNc1ccccc1

c1ccc(c2oc3c(ccc4c3c3ccccc3n4c3ccc(C4=NC(c5ccncc5)[NH+]5C(c6ccc(c7ccncc7)cc6)N45)cc3)c2c2ccccc2)cc1

C=CCNC(=O)c1cnc2c(C3(Cl)C=C(c4ccccc4C(C)C)C=N3)cccc2c1

O=C(NC1C=Cc2ccccc21)C(Cl)(Cl)Cl

CCOc1cccc(c2cnc3c4cnnc4c([N+](=O)[O-])cc3c(c3ccccc3Cl)n2)c1

CC(Cc1ccc(O)cc1)C12CCC(=O)C=C1OCO2

COC1CCN(S(=O)(=O)c2c(C)nn(CC(=O)[O-])c2C)C1

O=C(OC(c1cccc(Cl)c1)c1nccc2ccccc12)c1ccccc1

CC(C)CC1CC([NH3+])c2cccn21

COCCOC(C)C(=O)NC1CCN(c2ccccc2OC(F)F)C1

O=C1CCc2cc(OCCCCS(=O)CCc3ccccc3)ccc2N1

Cc1ccc(NC(=O)OC(c2ccccc2OCCO)C(C=CC(=O)[O-])Oc2ccccc2)cc1

C[NH+]1CCC(C(NC(=O)[O-])(c2ccccc2)c2cccc(OCCCCCCCCC[NH2+]CC(O)c3ccc(O)c4[nH]c(=O)ccc34)c2)CC1

CCC(C)CC(C)n1c(C(C)Cl)nc2ccc(F)c(F)c21

CCC(Br)CCCOCC(F)(F)F

COc1ccc(S(=O)(=O)N(Cc2ccccc2)CC(C)CCC(N)=O)cc1

CCOC(=O)c1c(C)c2c(c(C)c1c1c(OC)ccc3ccccc31)COC2

COc1ccc(C=NNc2n[nH]c3c4ccccc4nc-3n2)cc1O

O=C([O-])NCCC1CCC(Nc2ccc3[nH+]cc(c4ccncc4)n3n2)CC1

O=C(CSc1ccc(O)cc1)Nc1c(Cl)cc(Cl)cc1Cl

CCC[NH2+]Cc1ccc(SCC2CCCC2)cc1Cl

CS(=O)(=O)NCCCNC(=O)c1cc([S-])ccc1F

CCOC(=O)C(C=C(Cl)Cl)(C(C)=O)C(=O)OCC

COCC1CC[NH+](C(C)c2cc(O)cc(O)c2)C1

CNC(=O)c1cccc(NC(=O)C[NH+]2CCC(C(=O)NC(C)C(=O)Nc3ccc(C(N)=O)cc3)CC2)c1C

CC1C(c2ccccc2)OC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCCCCO)C4C(=O)N(c2ccc(Cl)cc2)CC=CCCC(=O)N1C

CCOCCN1CCCN(CCOCC)CC[NH+](CCOCC)CCC[NH+](CCOCC)CC1

COc1csc2cc(CC(=O)[O-])cc(C)c12

CC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C

O=[N+]([O-])c1ccc(NCCNc2ncccc2C(F)(F)F)c([N+](=O)[O-])c1

CCN1C(=O)c2ccc(C(=O)NCC3(c4ccc(Cl)cc4)CCC3)cc2S1(=O)=O

NC(=O)C1CCCN1S(=O)(=O)CC(=O)[O-]

CC1(O)CCC[NH+](Cc2ccc(OC3CCN3N3N=C(c4ccccc4)OC3C=O)cc2)CC1

CC([NH3+])c1oc(c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)Nc1cn[nH]c1

Cc1nn(CCO)c(C)c1C[NH+]1CCN2CCCCC2C1

CCc1c(C)c2cc3nc(cc4[nH]c(c5c6nc(cc1n2)c(C)c6=C(O)C5)C(CCC(=O)OCCOCCOCCOC(C)=O)C4C)c(C)c3CO

CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)c(C(F)F)cn3S(=O)(=O)c2ccc(Cl)cc2)CC1

CCCNC(=S)Nc1ccn(Cc2ccc(Cl)cc2)n1

CCOc1ccc(Br)cc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1

CCN(CC(=O)NC(C)C)C(=O)CCC1CCCC[NH2+]1

CC(O)CCOc1ccc(Cl)cc1Oc1ccccc1

Cc1ccccc1C1C(=O)C(c2ccccc2C)c2ccccc21

C1=NCC(=CNc2ccc(C[NH+]3CCCCC3)cc2)c2cc(Nc3ccccc3)ccc21

Cc1nc(Cl)c(C)c(Cc2ccncc2)n1