AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
CC(OCc1ccc(c2ccccc2)cc1)(C(=O)CCc1cn2ccccc2[nH+]1)C(=O)NO
O=C([O-])Cc1ccc(Cl)cc1c1ccccc1OC(F)(F)F
COc1ccc(Br)c(C(=O)Nc2ccc(C)c(Br)c2)c1
Cn1cc(Cl)c(C(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n1
Cc1cc(c2ccccc2N)ncn1
CCOC(=O)C(F)(F)Sc1ccc([N+](=O)[O-])cc1
CCCc1nc2c(cc1C(=O)OC)C(=O)N(C1CC[NH+](Cc3cc(C4CC4)c(c4ccc(F)c(F)c4)cc3OC(C)C)CC1)CC2
CCc1ccc(C2NC(=O)N(CCCOC)C(C)=C2c2nc(c3ccc(OC)cc3)no2)cc1
CCOc1ccc(Nc2cc(NCCc3ccccc3)ncn2)cc1
CC(O)(c1cc2cccc(F)c2o1)C1CCCCC1
NC(=[NH2+])NCCCCCC(=O)NCCC[NH+](CCCNC(=O)C([NH3+])CCCCNC(N)=[NH2+])CCC[NH+](CCC[NH+](CCCNC(=O)C([NH3+])CCCCNC(N)=[NH2+])CCCNC(=O)C([NH3+])CCCCNC(N)=[NH2+])CCC[NH+](CCC[NH+](CCC[NH+](CCCNC(=O)C([NH3+])CCCCNC(N)=[NH2+])CCCNC(=O)C([NH3+])CCCCNC(N)=[NH2+])CCC[NH+](CCCNC(=O)C([NH3+])CCCCNC(N)=[NH2+])CCCNC(=O)C([NH3+])CCCCNC(N)=[NH2+])CCOc1ccc(CCCCNC(=[NH2+])NC(=O)c2nc(Cl)c(N)nc2N)cc1
COc1ccc(Cl)cc1CNc1cc(Cl)c(F)c(Cl)c1
CCC(C)NC(=O)c1cccc(NC(=O)CNc2cccc(C(=O)N3CCCCC3)c2)c1
CCC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1c1ccncc1
CCc1ccc(N2C(=O)C(C(C)(C)C)NC(=O)C2C)cc1
Cc1cc(N)ccc1C(=O)N(C)Cc1ccc(F)cc1
O=C(NCc1ccccc1F)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
CCCCN(C(=O)CCc1ccc(S(=O)(=O)N(CC)CC)cc1)C1CCS(=O)(=O)C1
Cc1ccc(C(F)C(C[NH3+])C(C)C)c(C)c1
N#CC(Oc1ccccc1)(C(=O)[O-])c1ccccc1
CCCCOc1ccc(Cl)c(Cn2ccc(NC(=O)c3c(F)cccc3F)n2)c1
COc1ccccc1C1C[NH+]2CCC1C2
CCc1cccc(CC)c1n1c(SCc2nc(C(C)C)no2)nnc1c1cccnc1
CN(Cc1ccoc1)S(=O)(=O)c1c(N)cccc1F
CC1CC(C)CC(OC(=O)c2cc(N)cn2C2CC2)C1
COCCCN(Cc1csc(COc2ccc(Cl)cc2)n1)C(C)=O
Cc1ccc(NC(=S)N2CCC(C(=O)Nc3ccccc3)CC2)cc1Cl
NC(=[NH+]O)C(CNCC(=O)N1CCCCC1)C(F)(F)F
COC1(C([NH3+])Cc2cccnc2)CCC(C)(C)CC1
Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)C(C)C(=O)NCC(C)C)c1
C#Cc1cccc(NCc2csc(c3ccccn3)n2)c1
CCNC(=[NH+]Cc1ccccc1N1CCOCC1)N1CC(C)OC(c2ccc(F)cc2)C1
CC(C)Oc1ccccc1C[NH2+]C1CCOCC1
CCC1C(C)CCN1c1nc(CCl)co1
CCN(C)C(=O)C[NH+]1CCC([NH+]2CCCC(C(=O)N3CCOCC3)C2)CC1
CCC(C#N)n1cc(C)c(N)n1
CN1C(=O)COc2ccc(C3(S)COC3)cc21
O=Cc1ccc(n2c3ncccc3nc2c2ccccn2)cc1
C=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Cc1ccc(NC(=O)Cc2cc(c3ccccc3)on2)cc1I
CCC(C)C(O)CNC(=O)CNC(=O)c1cccc(C)c1
COC(=O)C(Br)CC1CCOCC1
CCCCCNC(=O)C(c1ccc(C)cc1C)N(CC)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
CC1C[NH+](CC2CCCN2CCC(=O)N2CCN(c3ccc(F)cc3)CC2)CC(C)O1
CCC(CC)(C(N)=O)C1CC1
C=CCOc1ccccc1CNC(NCc1ccnc(N2CCCC2)c1)=[NH+]C
Cc1cc(NCCOCC[NH+](C)C)cc(Nc2ncn(c3cc(F)cc(F)c3)n2)c1
CCOC(=O)c1c[nH+]c2ccccc2c1N1CCN(C(=O)C2CCCC2)CC1
CNc1cncc(N2CCOC(C#N)C2)c1
O=P1(Cc2ccccc2)CCCCP(=O)(Cc2ccccc2)CCCCP(=O)(Cc2ccccc2)CCCCP(=O)(Cc2ccccc2)CCCC1
O=C(Nc1ccccc1)c1cn(C2CC[NH2+]C2)cn1
CC(=O)C(Cl)c1cc(OC(F)F)ccc1I
CN1CC([NH2+]CCO)CC(c2cccc(Cl)c2)C1
O=C(Nc1nccs1)c1ccccc1OCc1nc(c2ccccc2)no1
COCCn1c(C(=O)NCc2ccc(F)cc2F)cc2c1c1ccccc1n2C
COc1cccc(C(=O)NCCCCC[NH+]2CCCCCC2)c1
Cc1cccc2c1c(c1ccccc1)c1ccccc1c2c1c2ccccc2c(c2ccc3c(c2)C(C)(C)c2cc(c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)c2ccccc21
CN(Cc1ccccc1Cl)c1cc(Cl)c(F)cc1N
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCC
C[NH+]1CCN(C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1
Cc1sc(NC(=O)COc2ccccc2)nc1c1ccccc1
COC(=O)CCc1ccc(CC2CCC(CNC(C)=O)CC2)cc1
Cc1ccc(C2CC(C)(C)C[NH2+]2)o1
CC(=O)N1CC(c2ccc(C)cc2)C(C(=O)c2ccco2)=N1
[NH3+]C(Cc1cn(Cc2ccccc2)nn1)C(=O)[O-]
CCC(O)(c1cn(Cc2ccc3c(c2)sc(Br)c3c2ccc(F)cc2)nn1)C(F)(F)F
O=[N+]([O-])c1ccc(Oc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cc1
CN(C)C(=O)C1CCCN(c2nc(Nc3ccc(Cl)cc3)ncc2[N+](=O)[O-])C1
CC1(OC(=O)CSCc2c3ccccc3cc3ccccc23)CCC2CCCCC2C1
CCCCN1C(=Cc2oc(c3ccccc3)c(c3ccccc3)[n+]2CC)Oc2c1ccc1ccccc21
COc1cc(C(=O)C(=Cc2c(F)c(F)c(F)c(F)c2F)c2nc3ccccc3[nH]2)cc(OC)c1OC
COc1ccc(OCCCC(=O)OCC(=O)N(C)Cc2ccc(Cl)s2)cc1
CCOC(=O)N1CCN(C(=O)c2ccc(Nc3c(F)cccc3F)nc2)CC1
Cc1ccc(OCC(C)Nc2nccc3sccc23)cc1
COc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)CSc3nc(c4ccc(Br)cc4)cs3)cc2)CC1
O=C(CCCl)N1CCCC(C(F)F)C1
CCC(O)(c1cn(Cc2ccc3c(c2)oc(=O)cc3c2cccc(Cl)c2)nn1)C(F)(F)F
CC(C)CNC(=O)c1ccc(CCOc2cc(F)cc(C(F)(F)F)c2)cn1
Cc1c(Cl)cccc1NC(=O)c1ccc(OC(C)C)cc1
N#CCC(N)c1cccc2[nH]cnc12
CCN(c1ccc(C(COC)CC(=O)[O-])cc1Nc1cc(C)c(C#N)cn1)C1CCOCC1
COCCOCCCNc1cc(C(N)=O)c(N)cc1F
CC1(C([NH3+])Cc2ccc(C(F)(F)F)cc2)CC1
CC(C)(C)N(CC#Cc1ccc([N+](=O)[O-])cc1c1cnco1)C(=O)[O-]
O=C(C[NH+]1CC2Oc3c(F)ccc(F)c3OC2C1)N1CCNC1=O
CCOC(=O)CN(C1CC1)S(=O)(=O)CCOC
O=C(NC(C1CC1)C1CC1)N(CCO)C1CCCc2ccccc21
CCCCc1ccc(C(=O)[NH+]=C(N)c2ccc(C[NH2+]CCC(=O)[O-])cc2)cc1
CCCNc1nc(NC2CCOCC2)nc(OCCC)n1
Cc1c(Cl)cnn1C(C)C(=O)Nc1c(C(N)=O)sc2nc(C(F)(F)F)cc(c3ccco3)c12
CN(Cc1cnn(C)c1)CC([NH3+])C1CCOC1
CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C)c(F)c2)CC1
Cc1cc(S(=O)(=O)NCC(C)(C)C[NH+](C)C)cc(N)c1C
Cc1ccc(C(O)C2(O)C3CC2CC(S(=O)(=O)c2cc(C(=O)Nc4ccc(F)c(F)c4)ccc2Cl)C3)nc1
CC(Cc1ccc(C2CCC(CCc3cc(F)c(F)c(F)c3)CC2)cc1)c1ccccc1
CCCCC(CC)CNc1cc(C)nc(Cl)n1
C=C(C)CSCCCC#N
CC(CO)SCCC(=O)Nc1cccc(C#N)c1
COc1ccc(CC(=O)NC(C)C(=O)NN2C(=O)C(C)c3ccccc3-c3ccccc32)cc1OC
CCCn1ncc(OC)c1C([NH3+])c1ncccc1C

CC(OCc1ccc(c2ccccc2)cc1)(C(=O)CCc1cn2ccccc2[nH+]1)C(=O)NO

O=C([O-])Cc1ccc(Cl)cc1c1ccccc1OC(F)(F)F

COc1ccc(Br)c(C(=O)Nc2ccc(C)c(Br)c2)c1

Cn1cc(Cl)c(C(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n1

Cc1cc(c2ccccc2N)ncn1

CCOC(=O)C(F)(F)Sc1ccc([N+](=O)[O-])cc1

CCCc1nc2c(cc1C(=O)OC)C(=O)N(C1CC[NH+](Cc3cc(C4CC4)c(c4ccc(F)c(F)c4)cc3OC(C)C)CC1)CC2

CCc1ccc(C2NC(=O)N(CCCOC)C(C)=C2c2nc(c3ccc(OC)cc3)no2)cc1

CCOc1ccc(Nc2cc(NCCc3ccccc3)ncn2)cc1

CC(O)(c1cc2cccc(F)c2o1)C1CCCCC1

NC(=[NH2+])NCCCCCC(=O)NCCC[NH+](CCCNC(=O)C([NH3+])CCCCNC(N)=[NH2+])CCC[NH+](CCC[NH+](CCCNC(=O)C([NH3+])CCCCNC(N)=[NH2+])CCCNC(=O)C([NH3+])CCCCNC(N)=[NH2+])CCC[NH+](CCC[NH+](CCC[NH+](CCCNC(=O)C([NH3+])CCCCNC(N)=[NH2+])CCCNC(=O)C([NH3+])CCCCNC(N)=[NH2+])CCC[NH+](CCCNC(=O)C([NH3+])CCCCNC(N)=[NH2+])CCCNC(=O)C([NH3+])CCCCNC(N)=[NH2+])CCOc1ccc(CCCCNC(=[NH2+])NC(=O)c2nc(Cl)c(N)nc2N)cc1

COc1ccc(Cl)cc1CNc1cc(Cl)c(F)c(Cl)c1

CCC(C)NC(=O)c1cccc(NC(=O)CNc2cccc(C(=O)N3CCCCC3)c2)c1

CCC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1c1ccncc1

CCc1ccc(N2C(=O)C(C(C)(C)C)NC(=O)C2C)cc1

Cc1cc(N)ccc1C(=O)N(C)Cc1ccc(F)cc1

O=C(NCc1ccccc1F)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl

CCCCN(C(=O)CCc1ccc(S(=O)(=O)N(CC)CC)cc1)C1CCS(=O)(=O)C1

Cc1ccc(C(F)C(C[NH3+])C(C)C)c(C)c1

N#CC(Oc1ccccc1)(C(=O)[O-])c1ccccc1

CCCCOc1ccc(Cl)c(Cn2ccc(NC(=O)c3c(F)cccc3F)n2)c1

COc1ccccc1C1C[NH+]2CCC1C2

CCc1cccc(CC)c1n1c(SCc2nc(C(C)C)no2)nnc1c1cccnc1

CN(Cc1ccoc1)S(=O)(=O)c1c(N)cccc1F

CC1CC(C)CC(OC(=O)c2cc(N)cn2C2CC2)C1

COCCCN(Cc1csc(COc2ccc(Cl)cc2)n1)C(C)=O

Cc1ccc(NC(=S)N2CCC(C(=O)Nc3ccccc3)CC2)cc1Cl

NC(=[NH+]O)C(CNCC(=O)N1CCCCC1)C(F)(F)F

COC1(C([NH3+])Cc2cccnc2)CCC(C)(C)CC1

Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)C(C)C(=O)NCC(C)C)c1

C#Cc1cccc(NCc2csc(c3ccccn3)n2)c1

CCNC(=[NH+]Cc1ccccc1N1CCOCC1)N1CC(C)OC(c2ccc(F)cc2)C1

CC(C)Oc1ccccc1C[NH2+]C1CCOCC1

CCC1C(C)CCN1c1nc(CCl)co1

CCN(C)C(=O)C[NH+]1CCC([NH+]2CCCC(C(=O)N3CCOCC3)C2)CC1

CCC(C#N)n1cc(C)c(N)n1

CN1C(=O)COc2ccc(C3(S)COC3)cc21

O=Cc1ccc(n2c3ncccc3nc2c2ccccn2)cc1

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

Cc1ccc(NC(=O)Cc2cc(c3ccccc3)on2)cc1I

CCC(C)C(O)CNC(=O)CNC(=O)c1cccc(C)c1

COC(=O)C(Br)CC1CCOCC1

CCCCCNC(=O)C(c1ccc(C)cc1C)N(CC)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C

CC1C[NH+](CC2CCCN2CCC(=O)N2CCN(c3ccc(F)cc3)CC2)CC(C)O1

CCC(CC)(C(N)=O)C1CC1

C=CCOc1ccccc1CNC(NCc1ccnc(N2CCCC2)c1)=[NH+]C

Cc1cc(NCCOCC[NH+](C)C)cc(Nc2ncn(c3cc(F)cc(F)c3)n2)c1

CCOC(=O)c1c[nH+]c2ccccc2c1N1CCN(C(=O)C2CCCC2)CC1

CNc1cncc(N2CCOC(C#N)C2)c1

O=P1(Cc2ccccc2)CCCCP(=O)(Cc2ccccc2)CCCCP(=O)(Cc2ccccc2)CCCCP(=O)(Cc2ccccc2)CCCC1

O=C(Nc1ccccc1)c1cn(C2CC[NH2+]C2)cn1

CC(=O)C(Cl)c1cc(OC(F)F)ccc1I

CN1CC([NH2+]CCO)CC(c2cccc(Cl)c2)C1

O=C(Nc1nccs1)c1ccccc1OCc1nc(c2ccccc2)no1

COCCn1c(C(=O)NCc2ccc(F)cc2F)cc2c1c1ccccc1n2C

COc1cccc(C(=O)NCCCCC[NH+]2CCCCCC2)c1

Cc1cccc2c1c(c1ccccc1)c1ccccc1c2c1c2ccccc2c(c2ccc3c(c2)C(C)(C)c2cc(c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)c2ccccc21

CN(Cc1ccccc1Cl)c1cc(Cl)c(F)cc1N

CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCC

C[NH+]1CCN(C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1

Cc1sc(NC(=O)COc2ccccc2)nc1c1ccccc1

COC(=O)CCc1ccc(CC2CCC(CNC(C)=O)CC2)cc1

Cc1ccc(C2CC(C)(C)C[NH2+]2)o1

CC(=O)N1CC(c2ccc(C)cc2)C(C(=O)c2ccco2)=N1

[NH3+]C(Cc1cn(Cc2ccccc2)nn1)C(=O)[O-]

CCC(O)(c1cn(Cc2ccc3c(c2)sc(Br)c3c2ccc(F)cc2)nn1)C(F)(F)F

O=[N+]([O-])c1ccc(Oc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cc1

CN(C)C(=O)C1CCCN(c2nc(Nc3ccc(Cl)cc3)ncc2[N+](=O)[O-])C1

CC1(OC(=O)CSCc2c3ccccc3cc3ccccc23)CCC2CCCCC2C1

CCCCN1C(=Cc2oc(c3ccccc3)c(c3ccccc3)[n+]2CC)Oc2c1ccc1ccccc21

COc1cc(C(=O)C(=Cc2c(F)c(F)c(F)c(F)c2F)c2nc3ccccc3[nH]2)cc(OC)c1OC

COc1ccc(OCCCC(=O)OCC(=O)N(C)Cc2ccc(Cl)s2)cc1

CCOC(=O)N1CCN(C(=O)c2ccc(Nc3c(F)cccc3F)nc2)CC1

Cc1ccc(OCC(C)Nc2nccc3sccc23)cc1

COc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)CSc3nc(c4ccc(Br)cc4)cs3)cc2)CC1

O=C(CCCl)N1CCCC(C(F)F)C1

CCC(O)(c1cn(Cc2ccc3c(c2)oc(=O)cc3c2cccc(Cl)c2)nn1)C(F)(F)F

CC(C)CNC(=O)c1ccc(CCOc2cc(F)cc(C(F)(F)F)c2)cn1

Cc1c(Cl)cccc1NC(=O)c1ccc(OC(C)C)cc1

N#CCC(N)c1cccc2[nH]cnc12

CCN(c1ccc(C(COC)CC(=O)[O-])cc1Nc1cc(C)c(C#N)cn1)C1CCOCC1

COCCOCCCNc1cc(C(N)=O)c(N)cc1F

CC1(C([NH3+])Cc2ccc(C(F)(F)F)cc2)CC1

CC(C)(C)N(CC#Cc1ccc([N+](=O)[O-])cc1c1cnco1)C(=O)[O-]

O=C(C[NH+]1CC2Oc3c(F)ccc(F)c3OC2C1)N1CCNC1=O

CCOC(=O)CN(C1CC1)S(=O)(=O)CCOC

O=C(NC(C1CC1)C1CC1)N(CCO)C1CCCc2ccccc21

CCCCc1ccc(C(=O)[NH+]=C(N)c2ccc(C[NH2+]CCC(=O)[O-])cc2)cc1

CCCNc1nc(NC2CCOCC2)nc(OCCC)n1

Cc1c(Cl)cnn1C(C)C(=O)Nc1c(C(N)=O)sc2nc(C(F)(F)F)cc(c3ccco3)c12

CN(Cc1cnn(C)c1)CC([NH3+])C1CCOC1

CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C)c(F)c2)CC1

Cc1cc(S(=O)(=O)NCC(C)(C)C[NH+](C)C)cc(N)c1C

Cc1ccc(C(O)C2(O)C3CC2CC(S(=O)(=O)c2cc(C(=O)Nc4ccc(F)c(F)c4)ccc2Cl)C3)nc1

CC(Cc1ccc(C2CCC(CCc3cc(F)c(F)c(F)c3)CC2)cc1)c1ccccc1

CCCCC(CC)CNc1cc(C)nc(Cl)n1

C=C(C)CSCCCC#N

CC(CO)SCCC(=O)Nc1cccc(C#N)c1

COc1ccc(CC(=O)NC(C)C(=O)NN2C(=O)C(C)c3ccccc3-c3ccccc32)cc1OC

CCCn1ncc(OC)c1C([NH3+])c1ncccc1C