AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
CCCOc1cc(CC(=O)[O-])c(Cl)cc1[S-]
Cc1[nH]nc(C(=O)[O-])c1S(=O)(=O)N(CC(N)=O)CC(N)=O
COc1ccccc1n1[se]c2ccccc2c1=O
COc1cccc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)c1
CC(C)(C)OCC(O)C[NH+]1CCC(c2nc3ccccc3s2)CC1
Cc1ccccc1C(=O)CCC(=O)NCC(C)[NH+]1CCCCC1
C=C1CCC2C(C3C(C)C(=O)C4=C(C(=O)C(C)C4)C13)C2(C)C
COC(=O)C(C(C)C)n1c(CCl)nc2ccc(Br)cc21
CC(OC(=O)c1csc(NCc2ccccc2)n1)C(=O)NC(=O)NC1CCCCC1
COc1ccc(C(=O)N(C)C2CCS(=O)(=O)C2)cc1Br
O=S(=O)(CCC1CCOCC1)N1CC2COCC(C1)O2
COc1cc2c(cc1O)CC[NH2+]C2CNC(C)=O
CC(C)(C)OC(O)[NH+]1CCC(NC(=O)OCc2ccccc2)C(C)(C(=O)[O-])C1
COC1(c2noc(c3ccc(Cl)cc3O)n2)CCCCC1
Cn1ccc(C(=O)N2CCCC2C(=O)[O-])c1
CC(Nc1ccc2ncsc2c1)c1c(Cl)ccc(F)c1Cl
COC(=O)COc1cccc2ccc(c3cccc(c4ccc5cccc(OCC(=O)OC)c5n4)n3)nc12
O=C([O-])C1CSCCN1C(=O)c1cc(F)cc([N+](=O)[O-])c1
FC(F)(F)CN1C2CCC1CC(C=CC1CC1)(c1cncc(Cl)c1)C2
[S-]c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc([S-])cc21
Cn1cc(CNc2cccc(N3C(=O)CCCC3=O)c2)c(C2CCCCC2)n1
CCCCCC(CCCOc1ccc(C=O)cc1Cl)Cc1ccc(C)c(C)c1
CC(=NP(O)(O)=S)SCc1ccccc1
CC(C)(C)c1cc(C[NH+]2CCCCC2)cc(C=NC(c2ccccc2)C(N=Cc2cc(C[NH+]3CCCCC3)cc(C(C)(C)C)c2O)c2ccccc2)c1O
CCC(C)Oc1ccc(CC(C)[NH3+])cc1C(F)(F)F
CSc1cccc(N(CC(N)=O)CC(N)=O)c1C(N)=S
CC1Cc2[nH]c(C3CCC(C(F)(F)F)CC3)[nH+]c2CC1C
C=CCn1ccnc1c1ccc(N)cc1
CCc1csc(NCCC2CC[NH+](C)CC2)n1
COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(OC)C2OC(n3ccc(=O)[nH]c3=O)C(Oc3ccccc3OC)C2OC(=O)CCC(=O)[O-])cc1
CC(C)Oc1ccccc1NC(=O)NC(C)(C)CCO
Cc1cc(OCC(=O)OC(C)C(=O)N(C)C2CCS(=O)(=O)C2)ccc1Cl
CCc1cc(C)c2c(ccn2C(=O)[O-])c1C=O
CCOC(=O)c1cccc(CC(=O)N2CCN(c3ccc(CC(=O)c4oc(N5CCCC(C)C5)nc4C(F)(F)F)cn3)CC2)c1
Cc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)C2)ccc1c1ccc(CC(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(c3n[nH]c(C(F)(F)C(F)(F)F)n3)cc2)cc1
C=CC(=O)Nc1cc(CC[NH3+])ccc1Nc1cc(N(C)C(=O)N(COC(=O)C(F)(F)F)c2c(Cl)c(OC)cc(OC)c2Cl)ncn1
[NH3+]CCc1cc(c2ccc3c(c2)NC(=O)CO3)n[nH]1
CCCOc1cccc(C(=O)Nc2ccccc2c2nc(C)no2)c1
C[NH+]=C(NCCCF)NCc1ccc(C)cc1SC
CNC(=O)C[NH+]1CCC(NC(NCCc2ccco2)=[NH+]CC2CCOC2)CC1
COC1C(O)C(C)CC2(CC2)C1C1(C)OC1CC=C(C)C
CN(C(=O)C[NH+]1CCC(C(=O)NCc2ccco2)CC1)C(C)(C)C#N
C=CCSCC[NH2+]C(C)c1nc2ccccc2n1C
CCN(CC)c1nc(C)cc(Nc2ccc(Br)c(C)c2)n1
O=C([O-])c1cc(Oc2ccccc2)c(C(=O)[O-])s1
COCCNC(=O)C(C)NS(=O)(=O)CCCC(=O)[O-]
COc1cccc(CC(=O)N2CCC(Cc3n[nH]c(=O)n3c3ccccc3C)CC2)c1
CC(C)c1ccccc1C=CC(=O)c1ccccc1
O=C(CCCCCCCCCCCCCCCCO)Sc1ccccn1
Cn1nc2n(c1=O)CC(C(=O)NCc1ccccc1Cl)CC2
CCCCCOC1ON(Cc2ccccc2Cl)C(=O)C1(C)C
CCCCC#Cc1cc2cccc(Cl)c2[nH]1
Cc1ccc(N=Cc2ccc(B3OCC4OC5OC(C)(C)OC5C4O3)cc2)cc1
NC(=O)NN=C(C(=NNC(N)=O)c1ccccn1)c1ccccn1
C=C1CCC(N2C(=O)c3ccc(N)cc3C2=O)C(=O)N1
Cc1ccccc1N=Nc1c(C)nc2ccc(CO)cn12
Cc1cccc(C(=O)N2CCC(C)CC2)c1NC(=O)CNC(=O)C1CC[NH+](C(C)C(=O)Nc2cccc(C(=O)Nc3c(F)cccc3F)c2C)CC1
CCCCCCCCC=CCCCCCCCC(=O)NC(CCCC)C(=O)[O-]
CC1(C)CC(=Cc2cccc(N3CCOCC3)n2)CC(CCc2ccccc2)(C2CC(=O)CC[NH2+]2)C1
CCOc1ccc(C(=O)NC(C)(C)C(C)Br)cc1
CCCOC1(C(C)=O)CCC(C)(C)CC1
O=C(NC(CF)C(O)c1ccc(c2ccc(CNc3ncco3)nc2)cc1)C(F)F
COCCN=C(N[NH3+])N1CCCCc2ccccc21
Clc1cccc(c2nnc3sc(c4cccnc4)nn32)c1
Cc1c(C)c(C)c(S(=O)(=O)NCc2ccc(C(O)c3ccco3)s2)c(C)c1C
COc1cc(C(=O)N(C)CCCc2cc(c3ccc(F)cc3)n[nH]2)ccc1OCc1ccccc1
O=S(=O)(c1cccc2c1C[NH2+]CC2)N1CCOCC1
CC(=O)Nc1ccc(n2nc(c3cccc4c3OCO4)n[n+]2c2nc3c(ccc4ccccc43)s2)cc1
CC1Nc2cc(Br)[nH]c2NC1=O
CC1(C)CCN(S(=O)(=O)c2ccc(Cl)c(c3cnc(C(F)(F)F)cc3C#N)c2)c2c(OCCC(=O)[O-])cccc21
CC(C[NH+]1CCOCC1)C(=O)Nc1nc2c(s1)CCC2(C)C
CC(C)(C)C(=O)N1CCCc2cc(F)cnc21
CCC(C)COc1ccccc1C1=NC(c2ccc(Cl)cc2)CN1[NH+]1CCN(C=O)CC1N1CC(c2ccc(Cl)cc2)[NH+]=C1c1ccccc1OCC(C)CC
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2F)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1
CCc1ccc(NC(=O)CSc2nccn2c2cccc(C(=O)NCc3ccco3)c2)cc1
Cc1ccc(NC(=O)Cn2nnc(c3ccc(N4CCOCC4)cc3)n2)cc1C
O=C(CCC(=O)N1CCOc2ccccc21)Oc1ccc(NC(=O)c2ccccc2)cc1
c1ccc2c(c1)CSCC2[NH2+]C1CCCc2sccc21
c1ccc(n2c3ccccc3c3cc(c4cccc(c5ccc6c7cc8c9ccccc9n(c9ccccc9)c8cc7n(c7ccccc7)c6c5)c4)ccc32)cc1
CC1CCN(C(=O)c2cccc(C(=O)Nc3ccccc3)n2)CC1
CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CCS(=O)(=O)[O-])cc1C)C2
O=C(Oc1ccc(N2CCCC2=O)cc1)c1nn(c2ccccc2)c(=O)c2ccccc12
Cc1cccc(NC(=O)[NH+]=C2NC(=O)C3CCCN23)c1C
CCCc1nc(Cl)cc(N2CCOc3ccccc3C2)n1
Cc1ccc2[nH]cc(c3ncccc3C(=O)[O-])c2c1
COC(=O)C(=C(C)O)N(C)c1cccc(Cl)c1
O=C([O-])CCC1CCCC1n1ccccc1=O
CCc1nc(C)c(CC)c(C)c1C
CC(=O)c1cc(Cc2cc(C(C)=O)c(O)c(C)c2O)c(O)c(C)c1O
Cc1cc(C(=O)COC(=O)COc2ccc(C#N)cc2)c(C)n1CCc1ccccc1
CCC(C)NC(=O)c1ccc(C)c(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)NC4CCCCC4C)ccc3C)CC2)c1
O=C(c1ccc2c(c1)OCO2)N1CCC2(CCCCc3ccccc3OCC[NH+](Cc3ccncc3)C2)CC1
O=C(NN=Cc1c(Cl)cccc1Cl)c1ccc2nc(c3ccccc3O)[nH]c2c1
CCn1nc(C)c(Br)c1CC1CC(C)(C)CCC1C[NH3+]
CCNc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1ccccn1
CC=Cn1cc[n+](C(C)(C)CC(C)(C)N)c1C
CC1CCC(C(O)Cc2cn3ccsc3[nH+]2)CC1
CCCCOc1ccc(F)c2ccnc(Cl)c12
CCCn1nncc1C([NH2+]CC)c1cccc(F)c1F
COc1ccc2c([O-])c(Oc3ccccc3)c(=O)oc2c1

CCCOc1cc(CC(=O)[O-])c(Cl)cc1[S-]

Cc1[nH]nc(C(=O)[O-])c1S(=O)(=O)N(CC(N)=O)CC(N)=O

COc1ccccc1n1[se]c2ccccc2c1=O

COc1cccc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)c1

CC(C)(C)OCC(O)C[NH+]1CCC(c2nc3ccccc3s2)CC1

Cc1ccccc1C(=O)CCC(=O)NCC(C)[NH+]1CCCCC1

C=C1CCC2C(C3C(C)C(=O)C4=C(C(=O)C(C)C4)C13)C2(C)C

COC(=O)C(C(C)C)n1c(CCl)nc2ccc(Br)cc21

CC(OC(=O)c1csc(NCc2ccccc2)n1)C(=O)NC(=O)NC1CCCCC1

COc1ccc(C(=O)N(C)C2CCS(=O)(=O)C2)cc1Br

O=S(=O)(CCC1CCOCC1)N1CC2COCC(C1)O2

COc1cc2c(cc1O)CC[NH2+]C2CNC(C)=O

CC(C)(C)OC(O)[NH+]1CCC(NC(=O)OCc2ccccc2)C(C)(C(=O)[O-])C1

COC1(c2noc(c3ccc(Cl)cc3O)n2)CCCCC1

Cn1ccc(C(=O)N2CCCC2C(=O)[O-])c1

CC(Nc1ccc2ncsc2c1)c1c(Cl)ccc(F)c1Cl

COC(=O)COc1cccc2ccc(c3cccc(c4ccc5cccc(OCC(=O)OC)c5n4)n3)nc12

O=C([O-])C1CSCCN1C(=O)c1cc(F)cc([N+](=O)[O-])c1

FC(F)(F)CN1C2CCC1CC(C=CC1CC1)(c1cncc(Cl)c1)C2

[S-]c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc([S-])cc21

Cn1cc(CNc2cccc(N3C(=O)CCCC3=O)c2)c(C2CCCCC2)n1

CCCCCC(CCCOc1ccc(C=O)cc1Cl)Cc1ccc(C)c(C)c1

CC(=NP(O)(O)=S)SCc1ccccc1

CC(C)(C)c1cc(C[NH+]2CCCCC2)cc(C=NC(c2ccccc2)C(N=Cc2cc(C[NH+]3CCCCC3)cc(C(C)(C)C)c2O)c2ccccc2)c1O

CCC(C)Oc1ccc(CC(C)[NH3+])cc1C(F)(F)F

CSc1cccc(N(CC(N)=O)CC(N)=O)c1C(N)=S

CC1Cc2[nH]c(C3CCC(C(F)(F)F)CC3)[nH+]c2CC1C

C=CCn1ccnc1c1ccc(N)cc1

CCc1csc(NCCC2CC[NH+](C)CC2)n1

COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(OC)C2OC(n3ccc(=O)[nH]c3=O)C(Oc3ccccc3OC)C2OC(=O)CCC(=O)[O-])cc1

CC(C)Oc1ccccc1NC(=O)NC(C)(C)CCO

Cc1cc(OCC(=O)OC(C)C(=O)N(C)C2CCS(=O)(=O)C2)ccc1Cl

CCc1cc(C)c2c(ccn2C(=O)[O-])c1C=O

CCOC(=O)c1cccc(CC(=O)N2CCN(c3ccc(CC(=O)c4oc(N5CCCC(C)C5)nc4C(F)(F)F)cn3)CC2)c1

Cc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)C2)ccc1c1ccc(CC(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(c3n[nH]c(C(F)(F)C(F)(F)F)n3)cc2)cc1

C=CC(=O)Nc1cc(CC[NH3+])ccc1Nc1cc(N(C)C(=O)N(COC(=O)C(F)(F)F)c2c(Cl)c(OC)cc(OC)c2Cl)ncn1

[NH3+]CCc1cc(c2ccc3c(c2)NC(=O)CO3)n[nH]1

CCCOc1cccc(C(=O)Nc2ccccc2c2nc(C)no2)c1

C[NH+]=C(NCCCF)NCc1ccc(C)cc1SC

CNC(=O)C[NH+]1CCC(NC(NCCc2ccco2)=[NH+]CC2CCOC2)CC1

COC1C(O)C(C)CC2(CC2)C1C1(C)OC1CC=C(C)C

CN(C(=O)C[NH+]1CCC(C(=O)NCc2ccco2)CC1)C(C)(C)C#N

C=CCSCC[NH2+]C(C)c1nc2ccccc2n1C

CCN(CC)c1nc(C)cc(Nc2ccc(Br)c(C)c2)n1

O=C([O-])c1cc(Oc2ccccc2)c(C(=O)[O-])s1

COCCNC(=O)C(C)NS(=O)(=O)CCCC(=O)[O-]

COc1cccc(CC(=O)N2CCC(Cc3n[nH]c(=O)n3c3ccccc3C)CC2)c1

CC(C)c1ccccc1C=CC(=O)c1ccccc1

O=C(CCCCCCCCCCCCCCCCO)Sc1ccccn1

Cn1nc2n(c1=O)CC(C(=O)NCc1ccccc1Cl)CC2

CCCCCOC1ON(Cc2ccccc2Cl)C(=O)C1(C)C

CCCCC#Cc1cc2cccc(Cl)c2[nH]1

Cc1ccc(N=Cc2ccc(B3OCC4OC5OC(C)(C)OC5C4O3)cc2)cc1

NC(=O)NN=C(C(=NNC(N)=O)c1ccccn1)c1ccccn1

C=C1CCC(N2C(=O)c3ccc(N)cc3C2=O)C(=O)N1

Cc1ccccc1N=Nc1c(C)nc2ccc(CO)cn12

Cc1cccc(C(=O)N2CCC(C)CC2)c1NC(=O)CNC(=O)C1CC[NH+](C(C)C(=O)Nc2cccc(C(=O)Nc3c(F)cccc3F)c2C)CC1

CCCCCCCCC=CCCCCCCCC(=O)NC(CCCC)C(=O)[O-]

CC1(C)CC(=Cc2cccc(N3CCOCC3)n2)CC(CCc2ccccc2)(C2CC(=O)CC[NH2+]2)C1

CCOc1ccc(C(=O)NC(C)(C)C(C)Br)cc1

CCCOC1(C(C)=O)CCC(C)(C)CC1

O=C(NC(CF)C(O)c1ccc(c2ccc(CNc3ncco3)nc2)cc1)C(F)F

COCCN=C(N[NH3+])N1CCCCc2ccccc21

Clc1cccc(c2nnc3sc(c4cccnc4)nn32)c1

Cc1c(C)c(C)c(S(=O)(=O)NCc2ccc(C(O)c3ccco3)s2)c(C)c1C

COc1cc(C(=O)N(C)CCCc2cc(c3ccc(F)cc3)n[nH]2)ccc1OCc1ccccc1

O=S(=O)(c1cccc2c1C[NH2+]CC2)N1CCOCC1

CC(=O)Nc1ccc(n2nc(c3cccc4c3OCO4)n[n+]2c2nc3c(ccc4ccccc43)s2)cc1

CC1Nc2cc(Br)[nH]c2NC1=O

CC1(C)CCN(S(=O)(=O)c2ccc(Cl)c(c3cnc(C(F)(F)F)cc3C#N)c2)c2c(OCCC(=O)[O-])cccc21

CC(C[NH+]1CCOCC1)C(=O)Nc1nc2c(s1)CCC2(C)C

CC(C)(C)C(=O)N1CCCc2cc(F)cnc21

CCC(C)COc1ccccc1C1=NC(c2ccc(Cl)cc2)CN1[NH+]1CCN(C=O)CC1N1CC(c2ccc(Cl)cc2)[NH+]=C1c1ccccc1OCC(C)CC

CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2F)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1

CCc1ccc(NC(=O)CSc2nccn2c2cccc(C(=O)NCc3ccco3)c2)cc1

Cc1ccc(NC(=O)Cn2nnc(c3ccc(N4CCOCC4)cc3)n2)cc1C

O=C(CCC(=O)N1CCOc2ccccc21)Oc1ccc(NC(=O)c2ccccc2)cc1

c1ccc2c(c1)CSCC2[NH2+]C1CCCc2sccc21

c1ccc(n2c3ccccc3c3cc(c4cccc(c5ccc6c7cc8c9ccccc9n(c9ccccc9)c8cc7n(c7ccccc7)c6c5)c4)ccc32)cc1

CC1CCN(C(=O)c2cccc(C(=O)Nc3ccccc3)n2)CC1

CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CCS(=O)(=O)[O-])cc1C)C2

O=C(Oc1ccc(N2CCCC2=O)cc1)c1nn(c2ccccc2)c(=O)c2ccccc12

Cc1cccc(NC(=O)[NH+]=C2NC(=O)C3CCCN23)c1C

CCCc1nc(Cl)cc(N2CCOc3ccccc3C2)n1

Cc1ccc2[nH]cc(c3ncccc3C(=O)[O-])c2c1

COC(=O)C(=C(C)O)N(C)c1cccc(Cl)c1

O=C([O-])CCC1CCCC1n1ccccc1=O

CCc1nc(C)c(CC)c(C)c1C

CC(=O)c1cc(Cc2cc(C(C)=O)c(O)c(C)c2O)c(O)c(C)c1O

Cc1cc(C(=O)COC(=O)COc2ccc(C#N)cc2)c(C)n1CCc1ccccc1

CCC(C)NC(=O)c1ccc(C)c(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)NC4CCCCC4C)ccc3C)CC2)c1

O=C(c1ccc2c(c1)OCO2)N1CCC2(CCCCc3ccccc3OCC[NH+](Cc3ccncc3)C2)CC1

O=C(NN=Cc1c(Cl)cccc1Cl)c1ccc2nc(c3ccccc3O)[nH]c2c1

CCn1nc(C)c(Br)c1CC1CC(C)(C)CCC1C[NH3+]

CCNc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1ccccn1

CC=Cn1cc[n+](C(C)(C)CC(C)(C)N)c1C

CC1CCC(C(O)Cc2cn3ccsc3[nH+]2)CC1

CCCCOc1ccc(F)c2ccnc(Cl)c12

CCCn1nncc1C([NH2+]CC)c1cccc(F)c1F

COc1ccc2c([O-])c(Oc3ccccc3)c(=O)oc2c1