AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
[NH3+]Cc1ccc(C(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)s1
Cc1cc(C)c(C=O)c(NCC[NH+](C)C)n1
O=C(c1ccc(n2ccnc2)nc1)N1CC[NH+](Cc2ccc(c3cccc(Cl)c3)s2)CC1
COc1ccc(CN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3C2c2ccc(OC)c(OC)c2)cc1
CNc1ncc(C(=O)Nc2cccnc2)c2ccccc12
COc1ccc(C2([NH3+])CC2)c(F)c1S(C)(=O)=O
COc1cc(C)cc(C)c1C[NH+](C)CCC(C)(C)[NH3+]
C[NH2+]CCC[NH2+]Cc1cnn(CC2C(NC(=O)C(=NOC3(C(=O)[O-])CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)[O-])n1
CC[NH2+]C(Cc1cccc(C)c1)CC(C)OC
Cc1ccc(OCC(O)C[NH+]2CCC(C(N)=O)CC2)cc1
CCOc1ccc(c2ccc(=O)n(C(C)C(=O)Nc3cccc(C(C)=O)c3)n2)cc1
COc1ccc(CCC(=O)N2CCN(C(=O)COc3c(C)cccc3C)CC2)cc1
CCOC(=O)CCNCc1cn2cc(C)ccc2[nH+]1
Cn1cnc(C#N)c1c1ccc(S(C)(=O)=O)cc1
C[NH+]1CCC(Oc2ccc(c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1
C[NH+]=C(N(C)C)N(C)c1cccc(c2ccccc2)c1N(C)C(=[NH+]C)N(C)C
CC[NH2+]CC1CCCOC1c1ccc2c(c1)OCCO2
CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2nc(c3ccc(OC)c(Cl)c3)cs2)C1=O
CC(C)(O)Cc1ccc(C2(C(=O)[O-])CCC2)cc1
Cc1csc(C2CC(=O)c3ccc(Br)cc3O2)n1
CCCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCC)c1CCCCCCCCCCCC
CC[NH+]1CCN(C2CCC([NH2+]C(C)C)(C(=O)[O-])C2)CC1C
[NH3+]C1(c2nc(c3cncc(Br)c3)no2)CCOCC1
O=C([O-])c1sc(c2ccc3c(c2)CCO3)nc1Nc1cc(F)ccc1Cl
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(OC)cc(OC)c3)C2c2ccc(OCC)c(OC)c2)cc1
CCOc1cc(C(=O)OCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)ccc1OCC(C)C
Fc1ccn2nc(c3cncc4ccccc43)nc2c1
CC(C)CCNC(=O)C[NH2+]C(C)CN(C)C
CC(C)S(=O)(=O)NC(=O)C1(C[NH3+])CCCCC1
O=[N+]([O-])c1ccc(NCc2ccncn2)c2ccncc12
Cc1ccc(C2=CCCCCN2S(=O)(=O)c2ccc(C)cc2)cc1
CCOC(=O)c1c(C)oc2nc(Nc3cccc(C)c3)nc(NC(C)C)c12
CCCn1ncc(OC)c1C([NH3+])c1ccc(N(C)C)cc1
O=C(NCc1ccccc1N1CCOCC1)N1CCOCC1c1ccc(F)cc1
Cc1noc(C[NH+]2Cc3ccccc3CC2C(=O)NCCc2cccs2)n1
Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1csc(c2cccc(Cl)c2)n1
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2ccccc2OCC2CCCO2)cc1
Cc1nc(Nc2ccc(Cl)c(Cl)c2)cc(N2CCCCC2)n1
COc1cc(C)nc(S(=O)(=O)Cl)c1C(F)F
CCc1nc(COC(=O)c2ccc(OC)cc2OC)cs1
O=C(CCNC(=O)c1ccsc1)Nc1ccc(OC(F)(F)F)cc1
CC([NH3+])Cc1ccc(OCc2ccc(Br)cc2Cl)c(Cl)c1
CC(NC(=O)N1CCC([NH3+])C1)C(=O)[O-]
O=C([O-])N1CCN2c3cc(Cl)ccc3NCCC2C1
CCC1C[NH+]2CCCCC2CN1c1c(Br)cccc1Br
COc1cccc2c1nc(C(F)F)n2c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)[N+](C)(C)C)CC2)n1
COc1cc(F)c(S(=O)(=O)N(C)C2CC[NH2+]C2)cc1OC
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(Br)ccc3F)cc2)ccn1
Cn1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc2cc(Oc3ncc(NC(=O)c4ccc(C(F)(F)F)cc4)cn3)ccc21
CCOCCCC([NH2+]C)c1ccc(OCC)cc1
CCOC(=O)C1CCCCC1NC(=O)N=C(Cc1ccc(OC)cc1)c1nc2ccccc2[nH]1
Cc1ccc(C(=O)NCc2ccc(C(=O)[O-])o2)cn1
Cc1cc(CNc2cccc(O)c2)c(C)n1C
COC(=O)C(Br)CN(C)c1ccc(OC)cc1
Cc1ccc(Cn2cc(C(CC(=O)NCC[NH+]3CCCC3)c3ccc(F)cc3)c3ccccc32)cc1
O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)Cn2cncn2)cc1
CNc1nc(c2ncc(Cl)cc2Cl)nc(C(C)(C)C)c1I
C=CCn1c(SC(C)C(=O)c2ccc(Br)cc2)nnc1c1ccoc1C
Cc1cnc2c(c1)nc(N)n2CCc1cscn1
Cc1cc(N)c(NC(=O)C(F)(F)C(F)(F)F)c(Br)c1
COc1ccc2nc(N)nc(CC(C)[NH3+])c2c1
CN(C)CC[NH+](C)CC1C[NH+]2CCC1CC2CNC(=O)Nc1ccsc1
CCC1Oc2cc(C(C)Nc3cccc(C)n3)ccc2NC1=O
COCCn1cc(NC2CCCCC2(C)C)cn1
COc1cc(OC(=O)Nc2ccc(NC(C)=O)cc2)cc(N(c2ccccc2)c2ccccc2)c1
[NH3+]CC1CCC(C(F)F)C1
CCN(C(=O)c1ccc(Br)c([N+](=O)[O-])c1)C1CC1
O=C(Nc1ccccc1)N1CCCC(C(=O)N2CCCC2C2CCOCC2)C1
[NH3+]CC1CCN(c2nc(C3CC3)no2)C1
COc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5C(=O)C(c6ccccc6)=CC(=O)C5(c5ccccc5)C(c5cc(Br)cc(OC)c5O)C3=CC4)c(=O)n(C)c2cc1OC
CC(C)c1oc(N)nc1c1cccc(Br)c1
CCn1c(=NC(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2cc3c(cc21)OCCO3
CCn1c2ccccc2c2nnc(SCc3ccccc3F)nc21
C[NH2+]C(Cc1cc(F)cc(F)c1)c1cc(Br)ccc1C
O=C(NCCc1csc2ncnn12)NCc1ccc2c(c1)OCO2
O=C1C=C(Br)C(=O)C2=C1C(c1cc(Br)ccc1O)C1=CCC3C(=O)N(CCc4ccc(O)cc4)C(=O)C3C1C2
O=C1OC2(CCCCC2)C(c2ccc(Cl)cc2)=C1F
CCN1C(=O)NC(=Cc2cc(Cl)c(OCC(=O)OC)c(OC)c2)C1=O
Cc1cccc(n2nc(C)c(C#N)cc2=O)c1C
O=C(Nc1cccc(N2CCCCCC2)c1)C1CCC(NC(=O)C2CC2)CC1
CC(CS(C)=O)Nc1ncc(C#N)cc1N
CC(C)CC(NC(=O)C(Cc1ccccn1)NC(=O)C1CCCCC1)B(O)O
COc1c(C=O)cc(Cc2ccccc2)cc1c1cccc([N+](=O)[O-])c1
CCN(CC)c1ccc(C=C2C(=O)NN(c3ccc(Br)cc3)C2=O)c(OC)c1
CC(C)C[NH+](CCC[NH3+])CCCS(C)(=O)=O
Cc1cc(C)n(CCCNC(=O)N2CC[NH+](CC(=O)N3CCc4ccccc43)CC2)n1
Cc1ccc(C(O)Cc2ccccc2[N+](=O)[O-])cc1C
CC[NH2+]C(CCC1CCCCC1)CSC(C)C
Cc1ccc(Oc2c(C3C(C#N)=C([NH3+])Oc4c3c(=O)oc3ccc(C)cc43)c(C)nn2c2cccc(Cl)c2)cc1
C=CCc1cccc(C([NH3+])C(=O)[O-])c1O
Cc1nn(Cc2cccc(C(=O)N3CC[NH+](Cc4cccnc4)CC3)c2)c(C)c1Br
Cc1cc2nc(N3CCN(C(=O)c4cccs4)CC3)sc2cc1C
CN(C)c1ccc(C(=O)N2CCN(C(=O)Cc3ccn(C)c3)CC2)cc1
COc1ccsc1C(=O)c1cccs1
C=CCNC(=O)C(C)Sc1nnnn1CC[NH2+]C1CC1
COCc1cccc(Oc2ccc(Cl)cc2C#N)c1
Cc1ccc(N)cc1c1nnnn1CC1COCCO1
O=C([O-])C1CCCN2CCC(=O)N12
CCN(Cc1ccncc1)C(=O)c1c[nH+]c(SCc2c(Cl)ccc(OC)c2F)n1c1ccc(F)cc1
NC(=[NH+]c1cccc(C(F)(F)F)c1)c1cnon1

[NH3+]Cc1ccc(C(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)s1

Cc1cc(C)c(C=O)c(NCC[NH+](C)C)n1

O=C(c1ccc(n2ccnc2)nc1)N1CC[NH+](Cc2ccc(c3cccc(Cl)c3)s2)CC1

COc1ccc(CN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3C2c2ccc(OC)c(OC)c2)cc1

CNc1ncc(C(=O)Nc2cccnc2)c2ccccc12

COc1ccc(C2([NH3+])CC2)c(F)c1S(C)(=O)=O

COc1cc(C)cc(C)c1C[NH+](C)CCC(C)(C)[NH3+]

C[NH2+]CCC[NH2+]Cc1cnn(CC2C(NC(=O)C(=NOC3(C(=O)[O-])CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)[O-])n1

CC[NH2+]C(Cc1cccc(C)c1)CC(C)OC

Cc1ccc(OCC(O)C[NH+]2CCC(C(N)=O)CC2)cc1

CCOc1ccc(c2ccc(=O)n(C(C)C(=O)Nc3cccc(C(C)=O)c3)n2)cc1

COc1ccc(CCC(=O)N2CCN(C(=O)COc3c(C)cccc3C)CC2)cc1

CCOC(=O)CCNCc1cn2cc(C)ccc2[nH+]1

Cn1cnc(C#N)c1c1ccc(S(C)(=O)=O)cc1

C[NH+]1CCC(Oc2ccc(c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1

C[NH+]=C(N(C)C)N(C)c1cccc(c2ccccc2)c1N(C)C(=[NH+]C)N(C)C

CC[NH2+]CC1CCCOC1c1ccc2c(c1)OCCO2

CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2nc(c3ccc(OC)c(Cl)c3)cs2)C1=O

CC(C)(O)Cc1ccc(C2(C(=O)[O-])CCC2)cc1

Cc1csc(C2CC(=O)c3ccc(Br)cc3O2)n1

CCCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCC)c1CCCCCCCCCCCC

CC[NH+]1CCN(C2CCC([NH2+]C(C)C)(C(=O)[O-])C2)CC1C

[NH3+]C1(c2nc(c3cncc(Br)c3)no2)CCOCC1

O=C([O-])c1sc(c2ccc3c(c2)CCO3)nc1Nc1cc(F)ccc1Cl

CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(OC)cc(OC)c3)C2c2ccc(OCC)c(OC)c2)cc1

CCOc1cc(C(=O)OCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)ccc1OCC(C)C

Fc1ccn2nc(c3cncc4ccccc43)nc2c1

CC(C)CCNC(=O)C[NH2+]C(C)CN(C)C

CC(C)S(=O)(=O)NC(=O)C1(C[NH3+])CCCCC1

O=[N+]([O-])c1ccc(NCc2ccncn2)c2ccncc12

Cc1ccc(C2=CCCCCN2S(=O)(=O)c2ccc(C)cc2)cc1

CCOC(=O)c1c(C)oc2nc(Nc3cccc(C)c3)nc(NC(C)C)c12

CCCn1ncc(OC)c1C([NH3+])c1ccc(N(C)C)cc1

O=C(NCc1ccccc1N1CCOCC1)N1CCOCC1c1ccc(F)cc1

Cc1noc(C[NH+]2Cc3ccccc3CC2C(=O)NCCc2cccs2)n1

Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1csc(c2cccc(Cl)c2)n1

CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2ccccc2OCC2CCCO2)cc1

Cc1nc(Nc2ccc(Cl)c(Cl)c2)cc(N2CCCCC2)n1

COc1cc(C)nc(S(=O)(=O)Cl)c1C(F)F

CCc1nc(COC(=O)c2ccc(OC)cc2OC)cs1

O=C(CCNC(=O)c1ccsc1)Nc1ccc(OC(F)(F)F)cc1

CC([NH3+])Cc1ccc(OCc2ccc(Br)cc2Cl)c(Cl)c1

CC(NC(=O)N1CCC([NH3+])C1)C(=O)[O-]

O=C([O-])N1CCN2c3cc(Cl)ccc3NCCC2C1

CCC1C[NH+]2CCCCC2CN1c1c(Br)cccc1Br

COc1cccc2c1nc(C(F)F)n2c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)[N+](C)(C)C)CC2)n1

COc1cc(F)c(S(=O)(=O)N(C)C2CC[NH2+]C2)cc1OC

CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(Br)ccc3F)cc2)ccn1

Cn1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc2cc(Oc3ncc(NC(=O)c4ccc(C(F)(F)F)cc4)cn3)ccc21

CCOCCCC([NH2+]C)c1ccc(OCC)cc1

CCOC(=O)C1CCCCC1NC(=O)N=C(Cc1ccc(OC)cc1)c1nc2ccccc2[nH]1

Cc1ccc(C(=O)NCc2ccc(C(=O)[O-])o2)cn1

Cc1cc(CNc2cccc(O)c2)c(C)n1C

COC(=O)C(Br)CN(C)c1ccc(OC)cc1

Cc1ccc(Cn2cc(C(CC(=O)NCC[NH+]3CCCC3)c3ccc(F)cc3)c3ccccc32)cc1

O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)Cn2cncn2)cc1

CNc1nc(c2ncc(Cl)cc2Cl)nc(C(C)(C)C)c1I

C=CCn1c(SC(C)C(=O)c2ccc(Br)cc2)nnc1c1ccoc1C

Cc1cnc2c(c1)nc(N)n2CCc1cscn1

Cc1cc(N)c(NC(=O)C(F)(F)C(F)(F)F)c(Br)c1

COc1ccc2nc(N)nc(CC(C)[NH3+])c2c1

CN(C)CC[NH+](C)CC1C[NH+]2CCC1CC2CNC(=O)Nc1ccsc1

CCC1Oc2cc(C(C)Nc3cccc(C)n3)ccc2NC1=O

COCCn1cc(NC2CCCCC2(C)C)cn1

COc1cc(OC(=O)Nc2ccc(NC(C)=O)cc2)cc(N(c2ccccc2)c2ccccc2)c1

[NH3+]CC1CCC(C(F)F)C1

CCN(C(=O)c1ccc(Br)c([N+](=O)[O-])c1)C1CC1

O=C(Nc1ccccc1)N1CCCC(C(=O)N2CCCC2C2CCOCC2)C1

[NH3+]CC1CCN(c2nc(C3CC3)no2)C1

COc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5C(=O)C(c6ccccc6)=CC(=O)C5(c5ccccc5)C(c5cc(Br)cc(OC)c5O)C3=CC4)c(=O)n(C)c2cc1OC

CC(C)c1oc(N)nc1c1cccc(Br)c1

CCn1c(=NC(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2cc3c(cc21)OCCO3

CCn1c2ccccc2c2nnc(SCc3ccccc3F)nc21

C[NH2+]C(Cc1cc(F)cc(F)c1)c1cc(Br)ccc1C

O=C(NCCc1csc2ncnn12)NCc1ccc2c(c1)OCO2

O=C1C=C(Br)C(=O)C2=C1C(c1cc(Br)ccc1O)C1=CCC3C(=O)N(CCc4ccc(O)cc4)C(=O)C3C1C2

O=C1OC2(CCCCC2)C(c2ccc(Cl)cc2)=C1F

CCN1C(=O)NC(=Cc2cc(Cl)c(OCC(=O)OC)c(OC)c2)C1=O

Cc1cccc(n2nc(C)c(C#N)cc2=O)c1C

O=C(Nc1cccc(N2CCCCCC2)c1)C1CCC(NC(=O)C2CC2)CC1

CC(CS(C)=O)Nc1ncc(C#N)cc1N

CC(C)CC(NC(=O)C(Cc1ccccn1)NC(=O)C1CCCCC1)B(O)O

COc1c(C=O)cc(Cc2ccccc2)cc1c1cccc([N+](=O)[O-])c1

CCN(CC)c1ccc(C=C2C(=O)NN(c3ccc(Br)cc3)C2=O)c(OC)c1

CC(C)C[NH+](CCC[NH3+])CCCS(C)(=O)=O

Cc1cc(C)n(CCCNC(=O)N2CC[NH+](CC(=O)N3CCc4ccccc43)CC2)n1

Cc1ccc(C(O)Cc2ccccc2[N+](=O)[O-])cc1C

CC[NH2+]C(CCC1CCCCC1)CSC(C)C

Cc1ccc(Oc2c(C3C(C#N)=C([NH3+])Oc4c3c(=O)oc3ccc(C)cc43)c(C)nn2c2cccc(Cl)c2)cc1

C=CCc1cccc(C([NH3+])C(=O)[O-])c1O

Cc1nn(Cc2cccc(C(=O)N3CC[NH+](Cc4cccnc4)CC3)c2)c(C)c1Br

Cc1cc2nc(N3CCN(C(=O)c4cccs4)CC3)sc2cc1C

CN(C)c1ccc(C(=O)N2CCN(C(=O)Cc3ccn(C)c3)CC2)cc1

COc1ccsc1C(=O)c1cccs1

C=CCNC(=O)C(C)Sc1nnnn1CC[NH2+]C1CC1

COCc1cccc(Oc2ccc(Cl)cc2C#N)c1

Cc1ccc(N)cc1c1nnnn1CC1COCCO1

O=C([O-])C1CCCN2CCC(=O)N12

CCN(Cc1ccncc1)C(=O)c1c[nH+]c(SCc2c(Cl)ccc(OC)c2F)n1c1ccc(F)cc1

NC(=[NH+]c1cccc(C(F)(F)F)c1)c1cnon1