AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
CCOC(=O)c1cnc2cc(OCC)c(N3CC[NH+](C)CC3)cc2c1Nc1cccc(C)c1C
COc1ccc(C(=O)NC2COC3C2OCC3n2nnnc2Oc2ccc(n3cncn3)cc2)cc1
COC(=O)C(C)CSCc1cc(OC)ccc1OC
COc1cccc(N2CCN(C(C[NH3+])C3CCC3)CC2)c1
Cc1nc(c2cccs2)sc1C(=O)NC(C)c1ccc(n2cncn2)cc1
O=C(c1ccccc1)c1ccc(OC2CCCCC2NNC2CCCC2OCc2ccc(c3nc4ccccc4s3)cc2)cc1
CC(=O)Nc1c(C)ccc(NC(=O)N2CC3CCCC(C2)C3O)c1C
c1ccc(C2=NN(c3ccccc3)C(c3cc4ccc5cccc6ccc(c3)c4c56)C2)cc1
Cc1ncn(CC(=O)N2C3C=CCC2CC3)c(=O)c1C
CC(C)C1C([NH3+])=C(C#N)S(=O)(=O)N1C
Cc1nn(C)c(C)c1NCc1c(O)ccc2ccccc12
CCc1ccc(C(=O)Nc2c(C)nn(c3ccc(C)cc3)c2C)o1
COCc1nc(OC)c2c(C)c(C(=O)Nc3ccc(c4nccs4)cc3)sc2n1
CCCCCC(=O)NC[Sn]
CCc1ccc(C(C)CC)c(O)c1
Cc1nc(C(=O)NCC(CC(C)C)NC(=O)c2csc(C)n2)cs1
CCCC(NC(=O)[O-])(c1[nH]c(c2ccccc2)c[nH+]1)C(C)(C)C
CC1CC(=O)N(C(C[NH3+])C2CCCC2)C1=O
Fc1ccc(C=CC[NH2+]CCCc2ccccc2)cc1
Cc1ccc(N)cc1SCc1ccc(C(=O)[O-])o1
CCc1cccc(NC(=O)CC2CSCC[NH2+]2)c1
[NH3+]C1CCN(c2nc(Nc3ccc(N4CCC5(CC4)CC5C(=O)[O-])cc3)c3c(=O)[nH]ncc3n2)CC1
O=C(Nc1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1
CCC1CCCCN1C(=O)COC(=O)C=Cc1cc(OC)c(OC)c(OC)c1
CCCC[NH+](CCCC)CCC[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1
CC1=CC(C)(C)Nc2ccc(OCC(COc3ccc4c(c3)C(C)=CC(C)(C)N4)(COc3ccc4c(c3)C(C)=CC(C)(C)N4)COc3ccc4c(c3)C(C)=CC(C)(C)N4)cc21
CCN(CC1CCN(C(=O)NC(C)(C)C)C1)CC(F)(F)F
Cc1cc(OC2C[NH2+]C(C(=O)[O-])C2)ccc1c1noc(c2cn3cc(C(F)(F)F)cc(Cl)c3[nH+]2)n1
COc1cccc(CCC(=O)Nc2sc(C)c(c3ccccc3)c2C(N)=O)c1OC
CCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)cc1
CCCNc1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1
Cc1ccc(OCC(=O)NC2CCN(C(=O)OCCCl)CC2)c(C(C)(C)C)c1
Cc1nc(NCc2ccccc2F)cc(NCC(C)C)n1
C[NH+](C)CCCNc1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)C(N)=[NH+]C=[NH2+])nc2c(c3cnc4cc(CO)ccc4c3)cnn2c1N
CN(C)c1c(F)cc(NC(=O)CSc2ccc(F)c(F)c2)cc1F
CC(C)(C)OC(=O)NCCCCc1ccc(OCC(=O)Nc2ncc[nH]2)cc1
O=C(Cn1cc(c2ccc(F)cc2)[nH+]c1c1ccccc1)N1CCN(c2ccccn2)CC1
CN(Cc1cccs1)C(=O)CS(=O)(=O)c1ccccc1
CCc1nn(C)c(CN(CC[NH3+])C2CCCC2)c1Cl
Cc1cnn(CCNC(=O)NCC(C)(O)C(=O)[O-])c1
CC(C)N1C(=O)SC(=Cc2cn(CCOc3ccccc3F)c3ccc(Br)cc23)C1=O
CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccc(Cl)cc3)C(C)=C1C2(C)C
C[NH2+]C(C)c1sc(c2ccc(C)cc2Br)nc1C
C[Si](C)(C)CCOCn1c(C[NH2+]C(CCC[NH3+])C2CCCc3cccnc32)nc2ccccc21
CC(C)(CCO)CNC(=O)c1cccn1CC(F)(F)F
CC1CCN(S(=O)(=O)c2cc(CO)n(C3CC3)c2)CC1C
COc1ccc(C2CC(c3ccc(OC)c(OC)c3)c3cc(OC)c(OC)cc32)cc1OC
CC(=O)Nc1ccc(C(=O)OC(C)C(F)(F)F)cc1
C(=Cc1ccc(c2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccccc52)-c2ccccc2-4)c2ccccc32)s1)c1ccnc(c2cc(C=Cc3ccc(c4ccc5c(c4)-c4nc-5nc5[nH]c(nc6nc(nc7[nH]c(n4)c4ccccc74)-c4ccccc4-6)c4ccccc54)s3)ccn2)c1
CCC[NH2+]C(c1ccccc1OC(F)(F)F)C1CCOC1
C(=Cc1ccc2cc(c3cc(c4ccccc4)c4c5ccccc5c5ccccc5c4c3c3ccccc3)ccc2c1)c1ccc2c(c1)C1(Cc3ccccc3C1)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2
CCc1cc(N=[N+]=[N-])ccc1C
CCCOc1ccc(Br)cc1C=NNC(=O)C(=O)NC
CC(Cl)CCNc1nccn2cnnc12
CN1CC[NH+](CNC(=O)N2C3CN(CC4=CC=CC5SC=NC45)C(=O)C(Cc4ccc(O)cc4)N3C(=O)C[NH+]2Cc2ccccc2)CC1
Cc1cc(C(=O)Nc2ccccc2)ccc1NC(=O)C[NH+]1CCC(C(=O)Nc2ccccc2C(=O)Nc2cc(F)ccc2C)CC1
CC(CC(F)(F)F)NS(=O)(=O)c1ccc(C#N)s1
C=CC(=O)Nc1cccc(C(=O)Nc2cc(c3cc4c([nH]3)C3(CCCN(C(=O)OC(C)(C)C)C3)CNC4=O)ccn2)c1
CCC1c2ccsc2CCN1C(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O
CCc1ccccc1C(=O)NC(C)(C)CCCl
COc1ccc(C2=C(O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2cn(C)c3ccccc23)cc1Br
CCN1CC[NH+](CC(C)CNC(=O)c2c(C)c(C)n[nH]c2=O)CC1
c1ccc(C2(c3cccc4c5ccccc5n(c5cccc(c6ccccc6)c5)c34)Cc3ccccc3-c3ccc2cc3)cc1
[NH3+]C1CCCN(C2CC23CCCC3)C1
CCOCCOCCC(C(O)C(=O)C1CC(C)CCC1C(C)(C)c1ccccc1)[N+](=O)[O-]
[NH3+]C1CCN(C(=O)c2ccn3ncncc23)CC1
Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC(C)(C)C)ccc2Cl)c(C)c1
COc1nc2ccc(Br)cc2cc1C(n1cccn1)C1(O)CCN(C(=O)OC(C)(C)C)C(Cc2ccccc2)C1
O=C(c1ccc2c(c1)Cc1cccc(c1)C[NH+](CC1CC1)CCCCCO2)N1CCCC(CO)C1
COC(=O)C(C(C)C)C(O)c1cc(F)cc(Cl)c1
CCC[NH2+]C(Cc1cc(C)nn1C)C1(OC)CCCCC1
C=C(C)c1c(NC=[NH+]C(C)CC)cc(Br)c(OCc2ccccc2C)c1C
COc1ccc(COC(=O)C2([NH3+])CCCCC2)cc1
CCn1c(SCC(=O)Nc2ccccc2C#N)nc2ccsc2c1=O
C[NH+](Cc1cc(N)cc(F)c1)Cc1ccccc1Cl
CCC1CCC(C(=O)Nc2ccccc2C[NH2+]C)CC1
O=C(CC1COCC[NH+]1Cc1ccc(Cl)s1)NCC1=CCCCC1
O=S(=O)(Nc1cccc(C#CCO)n1)c1ccc(F)cc1
O=c1ccccn1CCC1CCC[NH2+]1
C=C(C)COCCNC(NCC[NH+]1CCOCC1)=[NH+]C
O=C(Nc1cc(F)c(F)c(F)c1)c1cccc2cc[nH]c12
CCN(CCCO)CCS(=O)(=O)c1cccc(C#N)c1
COCC[NH2+]Cc1ccccc1N1CCC(C(C)C)CC1
C=CCOC(=O)Nc1nnc(SCC=C)s1
CCOc1ccc(N(CCCC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)cc1
Cc1ccccc1CN(C)C(=O)c1cccc2cc[nH]c12
COC(=O)C(=O)c1ccccc1C=Cc1ccccc1
CCC(C)C(Cl)C(=O)N(Cn1cccn1)c1ccccc1
C#CCCCn1cc(C[NH2+]CC)c2ccccc21
CCN(C(=O)C(C)OC(=O)c1cnn(c2ccccn2)c1C)C1CCS(=O)(=O)C1
CCOc1cc(CC)c2c(=O)c(C)c(Nc3ccccc3)n(c3ccccc3)c2n1
O=C(NCc1csc2ccccc12)c1nc2sc3c(c2c(=O)[nH]1)CCC3
Cc1ccc(Cl)cc1NC(=O)CSc1ccc(NC(=O)C(=Cc2ccc(F)cc2)NC(=O)c2ccccc2)cc1
CC(C)(C)OC(=O)Nc1cc(C#N)cc(N2CCOC(CO[Si](C)(C)C(C)(C)C)C2)c1Cl
C=CC=CC(=COC)c1ccccc1
CNC(=S)Nc1ccc(CC(=O)N2CCOCC2)cc1
O=c1c(NCC2CCSC2)c(Br)cnn1CC1CCC1
CC(=O)CC(=O)N(Cc1ccco1)Cc1ccco1
O=C1CCCC1C1CCC[NH+]1Cc1cc(F)ccc1F

CCOC(=O)c1cnc2cc(OCC)c(N3CC[NH+](C)CC3)cc2c1Nc1cccc(C)c1C

COc1ccc(C(=O)NC2COC3C2OCC3n2nnnc2Oc2ccc(n3cncn3)cc2)cc1

COC(=O)C(C)CSCc1cc(OC)ccc1OC

COc1cccc(N2CCN(C(C[NH3+])C3CCC3)CC2)c1

Cc1nc(c2cccs2)sc1C(=O)NC(C)c1ccc(n2cncn2)cc1

O=C(c1ccccc1)c1ccc(OC2CCCCC2NNC2CCCC2OCc2ccc(c3nc4ccccc4s3)cc2)cc1

CC(=O)Nc1c(C)ccc(NC(=O)N2CC3CCCC(C2)C3O)c1C

c1ccc(C2=NN(c3ccccc3)C(c3cc4ccc5cccc6ccc(c3)c4c56)C2)cc1

Cc1ncn(CC(=O)N2C3C=CCC2CC3)c(=O)c1C

CC(C)C1C([NH3+])=C(C#N)S(=O)(=O)N1C

Cc1nn(C)c(C)c1NCc1c(O)ccc2ccccc12

CCc1ccc(C(=O)Nc2c(C)nn(c3ccc(C)cc3)c2C)o1

COCc1nc(OC)c2c(C)c(C(=O)Nc3ccc(c4nccs4)cc3)sc2n1

CCCCCC(=O)NC[Sn]

CCc1ccc(C(C)CC)c(O)c1

Cc1nc(C(=O)NCC(CC(C)C)NC(=O)c2csc(C)n2)cs1

CCCC(NC(=O)[O-])(c1[nH]c(c2ccccc2)c[nH+]1)C(C)(C)C

CC1CC(=O)N(C(C[NH3+])C2CCCC2)C1=O

Fc1ccc(C=CC[NH2+]CCCc2ccccc2)cc1

Cc1ccc(N)cc1SCc1ccc(C(=O)[O-])o1

CCc1cccc(NC(=O)CC2CSCC[NH2+]2)c1

[NH3+]C1CCN(c2nc(Nc3ccc(N4CCC5(CC4)CC5C(=O)[O-])cc3)c3c(=O)[nH]ncc3n2)CC1

O=C(Nc1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1

CCC1CCCCN1C(=O)COC(=O)C=Cc1cc(OC)c(OC)c(OC)c1

CCCC[NH+](CCCC)CCC[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1

CC1=CC(C)(C)Nc2ccc(OCC(COc3ccc4c(c3)C(C)=CC(C)(C)N4)(COc3ccc4c(c3)C(C)=CC(C)(C)N4)COc3ccc4c(c3)C(C)=CC(C)(C)N4)cc21

CCN(CC1CCN(C(=O)NC(C)(C)C)C1)CC(F)(F)F

Cc1cc(OC2C[NH2+]C(C(=O)[O-])C2)ccc1c1noc(c2cn3cc(C(F)(F)F)cc(Cl)c3[nH+]2)n1

COc1cccc(CCC(=O)Nc2sc(C)c(c3ccccc3)c2C(N)=O)c1OC

CCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)C3CC(=O)N(C(C)(C)C)C3)CC2)cc1

CCCNc1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1

Cc1ccc(OCC(=O)NC2CCN(C(=O)OCCCl)CC2)c(C(C)(C)C)c1

Cc1nc(NCc2ccccc2F)cc(NCC(C)C)n1

C[NH+](C)CCCNc1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1

CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)C(N)=[NH+]C=[NH2+])nc2c(c3cnc4cc(CO)ccc4c3)cnn2c1N

CN(C)c1c(F)cc(NC(=O)CSc2ccc(F)c(F)c2)cc1F

CC(C)(C)OC(=O)NCCCCc1ccc(OCC(=O)Nc2ncc[nH]2)cc1

O=C(Cn1cc(c2ccc(F)cc2)[nH+]c1c1ccccc1)N1CCN(c2ccccn2)CC1

CN(Cc1cccs1)C(=O)CS(=O)(=O)c1ccccc1

CCc1nn(C)c(CN(CC[NH3+])C2CCCC2)c1Cl

Cc1cnn(CCNC(=O)NCC(C)(O)C(=O)[O-])c1

CC(C)N1C(=O)SC(=Cc2cn(CCOc3ccccc3F)c3ccc(Br)cc23)C1=O

CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccc(Cl)cc3)C(C)=C1C2(C)C

C[NH2+]C(C)c1sc(c2ccc(C)cc2Br)nc1C

C[Si](C)(C)CCOCn1c(C[NH2+]C(CCC[NH3+])C2CCCc3cccnc32)nc2ccccc21

CC(C)(CCO)CNC(=O)c1cccn1CC(F)(F)F

CC1CCN(S(=O)(=O)c2cc(CO)n(C3CC3)c2)CC1C

COc1ccc(C2CC(c3ccc(OC)c(OC)c3)c3cc(OC)c(OC)cc32)cc1OC

CC(=O)Nc1ccc(C(=O)OC(C)C(F)(F)F)cc1

C(=Cc1ccc(c2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccccc52)-c2ccccc2-4)c2ccccc32)s1)c1ccnc(c2cc(C=Cc3ccc(c4ccc5c(c4)-c4nc-5nc5[nH]c(nc6nc(nc7[nH]c(n4)c4ccccc74)-c4ccccc4-6)c4ccccc54)s3)ccn2)c1

CCC[NH2+]C(c1ccccc1OC(F)(F)F)C1CCOC1

C(=Cc1ccc2cc(c3cc(c4ccccc4)c4c5ccccc5c5ccccc5c4c3c3ccccc3)ccc2c1)c1ccc2c(c1)C1(Cc3ccccc3C1)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2

CCc1cc(N=[N+]=[N-])ccc1C

CCCOc1ccc(Br)cc1C=NNC(=O)C(=O)NC

CC(Cl)CCNc1nccn2cnnc12

CN1CC[NH+](CNC(=O)N2C3CN(CC4=CC=CC5SC=NC45)C(=O)C(Cc4ccc(O)cc4)N3C(=O)C[NH+]2Cc2ccccc2)CC1

Cc1cc(C(=O)Nc2ccccc2)ccc1NC(=O)C[NH+]1CCC(C(=O)Nc2ccccc2C(=O)Nc2cc(F)ccc2C)CC1

CC(CC(F)(F)F)NS(=O)(=O)c1ccc(C#N)s1

C=CC(=O)Nc1cccc(C(=O)Nc2cc(c3cc4c([nH]3)C3(CCCN(C(=O)OC(C)(C)C)C3)CNC4=O)ccn2)c1

CCC1c2ccsc2CCN1C(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O

CCc1ccccc1C(=O)NC(C)(C)CCCl

COc1ccc(C2=C(O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2cn(C)c3ccccc23)cc1Br

CCN1CC[NH+](CC(C)CNC(=O)c2c(C)c(C)n[nH]c2=O)CC1

c1ccc(C2(c3cccc4c5ccccc5n(c5cccc(c6ccccc6)c5)c34)Cc3ccccc3-c3ccc2cc3)cc1

[NH3+]C1CCCN(C2CC23CCCC3)C1

CCOCCOCCC(C(O)C(=O)C1CC(C)CCC1C(C)(C)c1ccccc1)[N+](=O)[O-]

[NH3+]C1CCN(C(=O)c2ccn3ncncc23)CC1

Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC(C)(C)C)ccc2Cl)c(C)c1

COc1nc2ccc(Br)cc2cc1C(n1cccn1)C1(O)CCN(C(=O)OC(C)(C)C)C(Cc2ccccc2)C1

O=C(c1ccc2c(c1)Cc1cccc(c1)C[NH+](CC1CC1)CCCCCO2)N1CCCC(CO)C1

COC(=O)C(C(C)C)C(O)c1cc(F)cc(Cl)c1

CCC[NH2+]C(Cc1cc(C)nn1C)C1(OC)CCCCC1

C=C(C)c1c(NC=[NH+]C(C)CC)cc(Br)c(OCc2ccccc2C)c1C

COc1ccc(COC(=O)C2([NH3+])CCCCC2)cc1

CCn1c(SCC(=O)Nc2ccccc2C#N)nc2ccsc2c1=O

C[NH+](Cc1cc(N)cc(F)c1)Cc1ccccc1Cl

CCC1CCC(C(=O)Nc2ccccc2C[NH2+]C)CC1

O=C(CC1COCC[NH+]1Cc1ccc(Cl)s1)NCC1=CCCCC1

O=S(=O)(Nc1cccc(C#CCO)n1)c1ccc(F)cc1

O=c1ccccn1CCC1CCC[NH2+]1

C=C(C)COCCNC(NCC[NH+]1CCOCC1)=[NH+]C

O=C(Nc1cc(F)c(F)c(F)c1)c1cccc2cc[nH]c12

CCN(CCCO)CCS(=O)(=O)c1cccc(C#N)c1

COCC[NH2+]Cc1ccccc1N1CCC(C(C)C)CC1

C=CCOC(=O)Nc1nnc(SCC=C)s1

CCOc1ccc(N(CCCC(=O)NCc2cccc(C[NH+]3CCCCC3)c2)S(C)(=O)=O)cc1

Cc1ccccc1CN(C)C(=O)c1cccc2cc[nH]c12

COC(=O)C(=O)c1ccccc1C=Cc1ccccc1

CCC(C)C(Cl)C(=O)N(Cn1cccn1)c1ccccc1

C#CCCCn1cc(C[NH2+]CC)c2ccccc21

CCN(C(=O)C(C)OC(=O)c1cnn(c2ccccn2)c1C)C1CCS(=O)(=O)C1

CCOc1cc(CC)c2c(=O)c(C)c(Nc3ccccc3)n(c3ccccc3)c2n1

O=C(NCc1csc2ccccc12)c1nc2sc3c(c2c(=O)[nH]1)CCC3

Cc1ccc(Cl)cc1NC(=O)CSc1ccc(NC(=O)C(=Cc2ccc(F)cc2)NC(=O)c2ccccc2)cc1

CC(C)(C)OC(=O)Nc1cc(C#N)cc(N2CCOC(CO[Si](C)(C)C(C)(C)C)C2)c1Cl

C=CC=CC(=COC)c1ccccc1

CNC(=S)Nc1ccc(CC(=O)N2CCOCC2)cc1

O=c1c(NCC2CCSC2)c(Br)cnn1CC1CCC1

CC(=O)CC(=O)N(Cc1ccco1)Cc1ccco1

O=C1CCCC1C1CCC[NH+]1Cc1cc(F)ccc1F