AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
C[NH+](C)CCNc1nc(Nc2ccccc2)nc(Nc2ncc(c3ccccc3)s2)n1
COc1cc2cc3n(c2cc1C)C=CC3[NH+]1CCCC1
C[NH+](CCOc1ccccc1F)CC(=O)NC1CC[NH+](C2CC2)CC1
Cc1cc(C(=O)C(C)OC(=O)c2cccnc2)c(C)n1c1ccccc1
NC(Nc1ccc(OC(F)(F)F)cc1)=[NH+]CCOc1ncccc1C(F)(F)F
CC1CCC(Cn2nnnc2CC[NH+](C)C)(C(=O)[O-])CC1
CCN(CC)C(=O)c1c(OC)cc(OC)cc1SC
CC(=O)Nc1ccc(SC(C)C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)cc1
Cc1cc(C(=O)N2CCCC3C(=O)NCC32)ccn1
Cc1cc2c(c(c3ccc(C)nc3N)c1)OC(C[NH3+])C2
O=C(NCCNc1cc(Nc2ccccn2)ncn1)c1ccno1
COc1ccc(C(OCC2(C[NH+]3CCN(C)CC3)OC(n3cc(C)c(=O)[nH]c3=O)C(O[Si](C)(C)C(C)(C)C)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1
CCOCC(=O)C(C)([NH3+])CC
CCCC(NC(=O)C1CC2(CN1C(=O)C(NC(=O)NC(C(=O)N1CCOCC1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)NC1CC1
CCc1nc(Nc2ccc(C(N)=S)cn2)sc1C
CCn1c(c2cccc(C(=O)Nc3ccccc3)c2)nc2cccnc21
Nc1cc(CCl)c(Cl)c(C(F)F)n1
COC(=O)C(NC(=O)c1ccc(C=CC(=C(C#N)C#N)c2ccc(N(C)C)cc2)cc1)C(C)C
Cc1cc(=O)nc(c2ccc(Cl)nc2)[nH]1
CCCCC(CO)NC(=O)OCC(C)C
O=C(NCC(c1cccs1)S(=O)(=O)c1ccccc1)c1ccc(F)c(F)c1
Brc1cccn2c(C3CCCC3)nc(Br)c12
CC(C)(C[NH3+])C(=O)N1C2CCC1CC(=O)NC2
CCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1c(C)cccc1C
COc1nc(OC2CCC(C)CC2)ccc1N
COc1ccc(F)cc1C(CC(C)C)OCC(C)(C)O
Oc1oc(c2ccco2)nc1C=Nc1ccc(I)cc1
COCCNS(=O)(=O)NC(C(N)=[NH2+])C1CCCCC1
CCOc1c(C2OC(CO)C(O)C(O)C2O)cc(Cc2ccc(OC)cc2)c(Cl)c1C
ClCc1cc(Cl)cc(Cl)c1OCC1CCOCC1
Cc1cnc(CO)c(C[NH3+])c1OC(F)(F)F
O=c1c2c([nH]n1c1ccc(F)cc1)c1ccccc1c[n+]2Cc1ccccc1
CCC1(O)CN(C(=O)C=Cc2ccc3c(c2)OCO3)C1
CC(C)C(O)CNC(=O)C1(c2cccc(F)c2)CC1
CCCn1cc(C(O)C2(OCC)CCCC(C)C2)cn1
COc1ccc(C23N[N+](c4ccccc4)=NC2(c2ccc(OC)cc2)N(c2ccccc2)CC3C#N)cc1
Cc1nc2c([nH]1)CCc1c-2ccc2cc(c3ccc(c4c[nH+]c(C)[nH]4)cc3)sc12
CCCCCCN(c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)[O-])c2)cc1)S(=O)(=O)c1ccc(C)cc1
CN(C)c1cccc2c(S(=O)(=O)N3C(Cc4ccc(O)cc4)C(=O)O[B-]3(F)F)cccc12
CC(Nc1ccc(Cl)c(C(=O)[O-])n1)c1ccsc1
CCCCCCC=C(C)Sc1ccccc1
Cc1cscc1C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
COc1ccc(CNC(=S)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1
CC1CCCN(c2ncc(C(=O)NCCC3CCCCC3)c(C3(c4ccc(F)cc4)CCCC3)n2)C1
CCCc1ccc(S(=O)(=O)N2CCCC(CCO)C2)cc1
CCC(=O)C(C)[NH+]1CCCCC1C(N)=O
Cc1cc(C[NH+]2CCSCC2)ccc1NC(=O)CCNC(=O)c1ccc(F)cc1F
CCOC(=O)c1c(C)n(C2CC2)c2ccc(OC)c([N+](=O)[O-])c12
O=C(C[NH+]1CCCN(C(=O)c2ccsc2)CC1)N1CCCCCCC1
CCC(C(=O)NN)[NH+]1CCc2sccc2C1
CCN(CC1CC1)c1cc(C(C)[NH2+]C)ccn1
CC1CCN(C(=O)c2ccc(CBr)cc2)C1CO
CCOC(=O)CCc1cncc(F)c1
O=C1CC(c2ccc(OCC3CCC3)cc2)CC(=O)O1
CCc1nc(C(=O)Nc2cc(F)ccc2[N+](=O)[O-])n[nH]1
CC1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)c4cccs4)c3)c3ccccc3)c2C#N)C1
CCc1cc(Br)ccc1S(=O)(=O)N1CCC[NH+](Cc2ccco2)CC1
O=C(NC1CCCOc2ccccc21)N1CCC2C[NH2+]CC2C1
Cc1ccc(c2nnc(C(C)Nc3ccc(N4CCCCC4)cc3)o2)cc1
C=C(C)C1(C([NH3+])C(=O)N(C(C#N)CC)C2CC2)CCC1
CC(=O)OC1CCC(C)(C)C2C(O)CC34CC(CC5OC53C12C)C(C)C4=O
CC([NH3+])c1ccc(c2ccc(C(C)N3CCC(CCCO)(c4ccccc4)OC3=O)cc2)s1
COC(=O)CCc1csc(c2cccc(Cl)c2F)n1
Fc1cc(CBr)ccc1OCC1CCOC1
CCCC[NH+](CCCC)CC1(C[NH+](CCCC)CCCC)NC(=O)NC1=O
COc1ccc(CNc2nc(Cl)ncc2C)cn1
COC(=O)C1(C)C(OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3C(C)C(C)CCC3(C)CCC21C
O=C(OC1CCCCC1[Se]c1ccccc1)c1ccccc1
COc1ccc(Cl)cc1C(=O)CC(C)[NH3+]
CCc1ccc(CC)c(C(Cl)c2ccc(Cl)c(Cl)c2)c1
NS(=O)(=O)c1ccc(NN=c2c(=O)c3ccccc3c2=O)cc1
O=C(COc1cccc(F)c1)NN=C1C2CC3CC(C2)CC1C3
Cc1cc(CNC(=O)c2cc(Br)cnc2NN)sc1C
[NH3+]C(Cc1ccccc1)C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)[O-]
Cc1cc(C=CCC(CC(=O)[O-])C(=O)NC(C(=O)OCc2ccccc2)C(C)(C)C)ccc1c1ccccc1
O=C1Cc2ccc1cc2Cl
CC(Nc1ccc(N)cc1I)c1ccc(F)cc1
CCNC(NC1CCc2ncnn2C1)=[NH+]CC(C)Oc1ccc(Cl)cc1
CC(C)CCC(C)(C(=O)Cl)c1ccc(F)cc1
Cc1[nH]c2ccccc2c1C(=O)C[NH+]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
CN(CC1CCc2c(O)ccc3cccc1c23)C(=O)C1CC1
CN1CC[NH+](Cc2ccc(NC(=O)Nc3cc(c4ccc(c5ccc(N)nc5)cc4)[nH]n3)cc2C(F)(F)F)CC1
CC[NH+](CCc1ccccc1)Cc1ccccc1OC
O=C(NCc1ccccc1Cl)C1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F
Cc1ccc(NC(=O)C(=O)NN=Cc2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)cc1C
Cc1nc(NC(N)=S)cs1
CCCCOc1ccc(c2ccc3nc(C)[nH]c3c2)cc1CNC(=O)N1CCN(c2cnccn2)CC1
CCCCN(CC)CC[NH2+]C(C)(C)CC
CNc1nc(N2CCCCC2CCO)cc(C(F)(F)F)n1
O=C(NCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1ccccc1F
Cc1cnc(NN)nc1NC1CCCCC1
Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)NCC(C)[NH+]1CCc2sccc2C1
COCn1cnc(C(O[Si](c2ccccc2)c2ccccc2)C(C)(C)C)c1
CCCn1ccnc1c1nc(N)nc(OCC)n1
Cc1ccc2c(c1)N(CC(=O)N1CC[NH+](CCO)CC1)CCO2
C[NH2+]Cc1cnc(N(C)CCOC)nc1
CCC(C)C([NH3+])C(=O)[N-]S(=O)(=O)OCC1OC(CCn2nnc(c3ccc(C(=O)OC)cc3)n2)C(O)C1O
C#CCn1nnc(SCC2(C(=O)[O-])CSC3C(NC(=O)Cc4ccccc4)C(=O)N3C2)n1
CCCOCCOC1CC(CC)CCC1[NH2+]C
Nc1c(N=Nc2ccc(C=Cc3ccccc3)nc2)cc(S(=O)(=O)[O-])c2ccccc12

C[NH+](C)CCNc1nc(Nc2ccccc2)nc(Nc2ncc(c3ccccc3)s2)n1

COc1cc2cc3n(c2cc1C)C=CC3[NH+]1CCCC1

C[NH+](CCOc1ccccc1F)CC(=O)NC1CC[NH+](C2CC2)CC1

Cc1cc(C(=O)C(C)OC(=O)c2cccnc2)c(C)n1c1ccccc1

NC(Nc1ccc(OC(F)(F)F)cc1)=[NH+]CCOc1ncccc1C(F)(F)F

CC1CCC(Cn2nnnc2CC[NH+](C)C)(C(=O)[O-])CC1

CCN(CC)C(=O)c1c(OC)cc(OC)cc1SC

CC(=O)Nc1ccc(SC(C)C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)cc1

Cc1cc(C(=O)N2CCCC3C(=O)NCC32)ccn1

Cc1cc2c(c(c3ccc(C)nc3N)c1)OC(C[NH3+])C2

O=C(NCCNc1cc(Nc2ccccn2)ncn1)c1ccno1

COc1ccc(C(OCC2(C[NH+]3CCN(C)CC3)OC(n3cc(C)c(=O)[nH]c3=O)C(O[Si](C)(C)C(C)(C)C)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1

CCOCC(=O)C(C)([NH3+])CC

CCCC(NC(=O)C1CC2(CN1C(=O)C(NC(=O)NC(C(=O)N1CCOCC1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)NC1CC1

CCc1nc(Nc2ccc(C(N)=S)cn2)sc1C

CCn1c(c2cccc(C(=O)Nc3ccccc3)c2)nc2cccnc21

Nc1cc(CCl)c(Cl)c(C(F)F)n1

COC(=O)C(NC(=O)c1ccc(C=CC(=C(C#N)C#N)c2ccc(N(C)C)cc2)cc1)C(C)C

Cc1cc(=O)nc(c2ccc(Cl)nc2)[nH]1

CCCCC(CO)NC(=O)OCC(C)C

O=C(NCC(c1cccs1)S(=O)(=O)c1ccccc1)c1ccc(F)c(F)c1

Brc1cccn2c(C3CCCC3)nc(Br)c12

CC(C)(C[NH3+])C(=O)N1C2CCC1CC(=O)NC2

CCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1c(C)cccc1C

COc1nc(OC2CCC(C)CC2)ccc1N

COc1ccc(F)cc1C(CC(C)C)OCC(C)(C)O

Oc1oc(c2ccco2)nc1C=Nc1ccc(I)cc1

COCCNS(=O)(=O)NC(C(N)=[NH2+])C1CCCCC1

CCOc1c(C2OC(CO)C(O)C(O)C2O)cc(Cc2ccc(OC)cc2)c(Cl)c1C

ClCc1cc(Cl)cc(Cl)c1OCC1CCOCC1

Cc1cnc(CO)c(C[NH3+])c1OC(F)(F)F

O=c1c2c([nH]n1c1ccc(F)cc1)c1ccccc1c[n+]2Cc1ccccc1

CCC1(O)CN(C(=O)C=Cc2ccc3c(c2)OCO3)C1

CC(C)C(O)CNC(=O)C1(c2cccc(F)c2)CC1

CCCn1cc(C(O)C2(OCC)CCCC(C)C2)cn1

COc1ccc(C23N[N+](c4ccccc4)=NC2(c2ccc(OC)cc2)N(c2ccccc2)CC3C#N)cc1

Cc1nc2c([nH]1)CCc1c-2ccc2cc(c3ccc(c4c[nH+]c(C)[nH]4)cc3)sc12

CCCCCCN(c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)[O-])c2)cc1)S(=O)(=O)c1ccc(C)cc1

CN(C)c1cccc2c(S(=O)(=O)N3C(Cc4ccc(O)cc4)C(=O)O[B-]3(F)F)cccc12

CC(Nc1ccc(Cl)c(C(=O)[O-])n1)c1ccsc1

CCCCCCC=C(C)Sc1ccccc1

Cc1cscc1C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1

COc1ccc(CNC(=S)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1

CC1CCCN(c2ncc(C(=O)NCCC3CCCCC3)c(C3(c4ccc(F)cc4)CCCC3)n2)C1

CCCc1ccc(S(=O)(=O)N2CCCC(CCO)C2)cc1

CCC(=O)C(C)[NH+]1CCCCC1C(N)=O

Cc1cc(C[NH+]2CCSCC2)ccc1NC(=O)CCNC(=O)c1ccc(F)cc1F

CCOC(=O)c1c(C)n(C2CC2)c2ccc(OC)c([N+](=O)[O-])c12

O=C(C[NH+]1CCCN(C(=O)c2ccsc2)CC1)N1CCCCCCC1

CCC(C(=O)NN)[NH+]1CCc2sccc2C1

CCN(CC1CC1)c1cc(C(C)[NH2+]C)ccn1

CC1CCN(C(=O)c2ccc(CBr)cc2)C1CO

CCOC(=O)CCc1cncc(F)c1

O=C1CC(c2ccc(OCC3CCC3)cc2)CC(=O)O1

CCc1nc(C(=O)Nc2cc(F)ccc2[N+](=O)[O-])n[nH]1

CC1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)c4cccs4)c3)c3ccccc3)c2C#N)C1

CCc1cc(Br)ccc1S(=O)(=O)N1CCC[NH+](Cc2ccco2)CC1

O=C(NC1CCCOc2ccccc21)N1CCC2C[NH2+]CC2C1

Cc1ccc(c2nnc(C(C)Nc3ccc(N4CCCCC4)cc3)o2)cc1

C=C(C)C1(C([NH3+])C(=O)N(C(C#N)CC)C2CC2)CCC1

CC(=O)OC1CCC(C)(C)C2C(O)CC34CC(CC5OC53C12C)C(C)C4=O

CC([NH3+])c1ccc(c2ccc(C(C)N3CCC(CCCO)(c4ccccc4)OC3=O)cc2)s1

COC(=O)CCc1csc(c2cccc(Cl)c2F)n1

Fc1cc(CBr)ccc1OCC1CCOC1

CCCC[NH+](CCCC)CC1(C[NH+](CCCC)CCCC)NC(=O)NC1=O

COc1ccc(CNc2nc(Cl)ncc2C)cn1

COC(=O)C1(C)C(OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3C(C)C(C)CCC3(C)CCC21C

O=C(OC1CCCCC1[Se]c1ccccc1)c1ccccc1

COc1ccc(Cl)cc1C(=O)CC(C)[NH3+]

CCc1ccc(CC)c(C(Cl)c2ccc(Cl)c(Cl)c2)c1

NS(=O)(=O)c1ccc(NN=c2c(=O)c3ccccc3c2=O)cc1

O=C(COc1cccc(F)c1)NN=C1C2CC3CC(C2)CC1C3

Cc1cc(CNC(=O)c2cc(Br)cnc2NN)sc1C

[NH3+]C(Cc1ccccc1)C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)[O-]

Cc1cc(C=CCC(CC(=O)[O-])C(=O)NC(C(=O)OCc2ccccc2)C(C)(C)C)ccc1c1ccccc1

O=C1Cc2ccc1cc2Cl

CC(Nc1ccc(N)cc1I)c1ccc(F)cc1

CCNC(NC1CCc2ncnn2C1)=[NH+]CC(C)Oc1ccc(Cl)cc1

CC(C)CCC(C)(C(=O)Cl)c1ccc(F)cc1

Cc1[nH]c2ccccc2c1C(=O)C[NH+]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1

CN(CC1CCc2c(O)ccc3cccc1c23)C(=O)C1CC1

CN1CC[NH+](Cc2ccc(NC(=O)Nc3cc(c4ccc(c5ccc(N)nc5)cc4)[nH]n3)cc2C(F)(F)F)CC1

CC[NH+](CCc1ccccc1)Cc1ccccc1OC

O=C(NCc1ccccc1Cl)C1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F

Cc1ccc(NC(=O)C(=O)NN=Cc2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)cc1C

Cc1nc(NC(N)=S)cs1

CCCCOc1ccc(c2ccc3nc(C)[nH]c3c2)cc1CNC(=O)N1CCN(c2cnccn2)CC1

CCCCN(CC)CC[NH2+]C(C)(C)CC

CNc1nc(N2CCCCC2CCO)cc(C(F)(F)F)n1

O=C(NCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1ccccc1F

Cc1cnc(NN)nc1NC1CCCCC1

Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)NCC(C)[NH+]1CCc2sccc2C1

COCn1cnc(C(O[Si](c2ccccc2)c2ccccc2)C(C)(C)C)c1

CCCn1ccnc1c1nc(N)nc(OCC)n1

Cc1ccc2c(c1)N(CC(=O)N1CC[NH+](CCO)CC1)CCO2

C[NH2+]Cc1cnc(N(C)CCOC)nc1

CCC(C)C([NH3+])C(=O)[N-]S(=O)(=O)OCC1OC(CCn2nnc(c3ccc(C(=O)OC)cc3)n2)C(O)C1O

C#CCn1nnc(SCC2(C(=O)[O-])CSC3C(NC(=O)Cc4ccccc4)C(=O)N3C2)n1

CCCOCCOC1CC(CC)CCC1[NH2+]C

Nc1c(N=Nc2ccc(C=Cc3ccccc3)nc2)cc(S(=O)(=O)[O-])c2ccccc12