AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
COc1ccc2cn(CC3(C4CC4)NC(=O)NC3=O)c(O)c2c1
CCOc1ccccc1CN(C)C(=O)c1c[nH]cc(C)c1=O
Cc1c(Br)c2ccccc2n1CC(=O)N(C)C1COCC1O
COc1ccccc1OCC(=O)N1CC[NH+](C)C(c2ccccc2F)C1
CC(C)[NH2+]Cc1ccc2[nH]c3c(c2c1)CCCC3[NH2+]C1CCCCC1
CCCCOC(CCC(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)CC1CC1CC#N
CN(C)c1ccc([N+](O)=C2c3ccccc3-c3ccccc32)cc1
N=C1C(c2c3cccccc-3[nH]c2=O)=Nc2cc(N3CCN(C(=O)Nc4ccccc4)CC3)ccc21
CC(Cc1ccc(F)cc1)NS(=O)(=O)Cc1noc2ccccc12
C=CNc1oc(C=C2C=Nc3ncccc32)c(O)c1C(=O)OCC
CCCCCCCCCCCOc1c(C)cc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2cc(C)c(OCCCCCCCCCCC)c(C)c2)cc1C
CC(=O)Nc1ccsc1CNc1cc(F)cc(Cl)c1
COc1cc(N=Nc2ccc3ccccc3c2S(=O)(=O)[O-])c(C)cc1N=Nc1ccc2cc(N)ccc2c1O
Cc1nc(SC(C[NH3+])c2cccc(Br)c2)oc1C
CC(C)C[NH2+]Cc1ccc(N2CCc3ccccc32)nc1
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(N(O)C(=O)Cc3ccccc3)C2SC1
CC1(C)CCCC2C1=CCC(C#N)=C2C#N
COc1ccc(NC(=O)CS(=O)Cc2ccc(Br)cc2)c([N+](=O)[O-])c1
CCC(C)C1C(=O)NC(C(C)C)C(=O)N1C(C)CC
[NH3+]CCCCC(CCCC(=O)[O-])C(=O)[O-]
N#Cc1cc(N=NN2CCCC2)c(=O)n2ccccc12
CCCCc1ccc(c2nc(Nc3ccc(OC(F)(F)F)cc3)c3ccccc3n2)cc1
CCC(C)CC([NH2+]C)c1ccc2c(c1)COC2
CN(CCc1cc[nH]c1)C(=O)C(C)(C)C(=O)[O-]
CCn1ccc(NCc2cccs2)n1
CC1CCN(S(=O)(=O)c2ccc(OCCCl)cc2)CC1
Clc1ccc(OCCc2cccs2)nc1
CCCCC(C)(CC)C(=O)NC(Cc1ccc(NC(=O)c2ccc(F)cc2C(F)(F)F)cc1)C(=O)[O-]
Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccn(Cc4c(Cl)cccc4Cl)n3)cc2)n1
CCC(O)(COC)Cc1cccc(O)c1
CCC[NH2+]C(c1ccc2c(c1)COC2)C1CCOC1CC
Cc1cccc(C)c1NC(=O)CNC(=O)C(C)[NH2+]C(c1ccc(C(C)C)cc1)C(C)C
Cc1[nH]ncc1Nc1nccc(c2ccn(C(CO)c3ccc(F)c(Cl)c3)c(=O)c2)n1
CCc1ccc(N=c2sc(C(C)=O)c(C)n2CC(F)(F)F)cc1
Fc1ccc(c2nc(Cl)c3ccccn32)cc1
CC(=O)OCC1OC(SCC2NC(=O)OC2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
Cn1cc(c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(N6CCCCC6)cc5s4)c(F)c3)ccn2)cn1
COc1ccc(Oc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc2OC)cc1
CC[N+]1=C(C=C(C#N)C(O)=NCC(F)(F)F)SC(=CC=Nc2cccc(NC(=O)CN3CCCC3)c2)C1=O
CCC(CC)CNc1ccc(Cl)c(C(=O)N(C)C)c1
O=C(N1CCC(n2nnc3cc(F)ccc32)CC1)C12CC3CC(CC(C3)C1)C2
CCC(CC)(c1ccccc1)C(O)CCc1ccccc1
COc1cccc2[nH]c3c(c12)C(=O)NCC3
CCOC(=O)C1C(C)NNC1[NH2+]C1CCC(OC)CC1C
O=C([O-])C=CC(=O)NC(=O)Nc1cc(F)cc(Cl)c1
CS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(c5ncc(F)cn5)CC4)cccc32)cc1
CC(C)(CO)[NH2+]CCCC1CCCO1
CC(SCC(=O)Nc1ccc(F)cc1)C(=O)NC1(CC(=O)[O-])CCOCC1
Cc1ccc(NC(C)c2cccc(CO)c2)cc1C(=O)NC(C)C
COc1cc(C(=O)NCc2ccc(N3CCCCCC3)nc2)cc(OC)c1OCc1ccccc1
C=CCN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C(C(=O)OCC)=C1C[NH+]1CCN(C(=O)c2ccccc2Cl)CC1
CC(C)OCCOc1ccc(C2C(C(=O)[O-])C(c3cccc4c3OCO4)C[NH+]2CC(=O)NN(c2ccccc2)C(C)(C)C)cc1
O=C([O-])CCCCc1cc2cc(C(=O)OCc3ccccc3)ccc2nc1c1ccccc1
COc1cc(C(=O)NCC2(C)CC[NH2+]CC2)ccc1OCC(N)=O
N#CCCCS(=O)(=O)CC(=O)N1CCCc2ccccc21
O=C1C2C3C=CC4C1C1C4C1C32
COc1ccc(NC(=O)CSc2nnc(c3ccc(OC)c(OC)c3)o2)c(OC)c1
CCOC(=O)c1ccccc1CCCC[NH+](C)C
CN(CC(=O)Nc1ccccc1Br)c1cc2[nH]cnc(=O)c2cc1[N+](=O)[O-]
Cc1nnc(C[NH+]2CCC(=Cc3ccccc3)CC2)o1
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1oc2ccccc2c1CSC
O=C(OCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
CC(C)(C)OC(=O)C(CNC(=O)OCc1ccccc1)Cc1ccc(OS(=O)(=O)c2ccccc2)cc1
C=C(C)C(=O)OCCCCCCOC(=O)C(C)C
Cc1cc(C(=O)Nc2ccccc2)ccc1NC(=O)C[NH+]1CCC(C(=O)NC(C(=O)Nc2cc(C(=O)NC(C)C)ccc2C)C(C)C)CC1
[NH3+]C(Cc1sccc1Br)C1(c2ccccc2)CCC1
CC[NH+](CC)CCn1cnc2c1C(=O)C(C)C(=O)N2C
CCN(Cc1cccnc1Cl)CC1CCC[NH2+]1
CCCCCN(CCCCC)C(=O)Nc1ccc(Cl)cc1
CC[NH2+]C(COCCOC)c1cccc(Br)c1F
C[NH+]=C(NCC1(c2cccc(F)c2)CC1)N1CCC(OCC2CCCO2)CC1
O=C1CCC(NC(=O)N2CCCCC2C[NH+]2CCOCC2)C2(CCC2)N1
CCNc1ncnc(NC2CCC(CC)CC2)c1C(C)C
CCCCCCCCCCCCCN(CC(=O)NC)C(=O)C(CCCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
CC1C(=O)OCC(C)(C)C1=O
Cc1nn(c2ccc(CBr)c(Cl)c2)c(C)c1Br
CC(=O)OC1COC(c2cc3c([nH]2)-c2ccccc2C3=O)C1OC(C)=O
CCOP(=O)(OCC)C(=NO)C(N)=O
CCn1nnc2cc(C(=O)OCc3ccc(C(=O)OC)o3)ccc21
Cc1nc(c2ccccn2)sc1C(=O)C(C)C
CNS(=O)(=O)c1cccc(c2csc3cnc(N)nc32)c1
COc1cc(N2CCC3C2CCN3c2ncccn2)ncn1
CC(=O)OC1(C(=O)CCl)CCC2C3CCC4=CC(=O)CCC4(C)C3(O)C(O)CC21C
c1ccc(CCC2C[NH+](Cc3ccccc3)CCO2)cc1
O=C(CC1=NCCO1)C1CCC1
COc1ccnc2sc(C)c([NH+]=C(C)N(C=O)c3ccc(C)cc3)c12
CCC1CC(Nc2cccc(C(=O)OC)c2)CCO1
CC(C)(C(=O)c1ccccc1)C(c1ccccc1)c1ccc(Nc2ccc(F)cc2)c(C=N)c1
C[NH2+]CC1CCn2ncnc2C1
COc1cc(c2nc3ccc(c4nc5ccc(C(N)=[NH2+])cc5[nH]4)cc3[nH]2)ccc1OCc1ccccc1
CC(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=S)Oc2cc3c(c4c(C)c[nH]c24)C(CCl)CN3C(=O)C23CC(C(N)=O)(C2)C3)cc1)C(C)C
CCCC(O)CCCCCCCCCCCCC(=O)[O-]
CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](Cc3ccccc3C(=O)OC)CC2)cc1
CC1(C)NC(=O)N(CCSc2[nH]c(c3ccccc3)c[nH+]2)C1=O
O=C(CCNC(=O)c1ccc(F)cc1F)NCCSc1ccccc1
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCC=CCCCCCCCCCCCC
CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(C)(C)CO4)n2)c1
OC1CC[NH+](CC2(O)CCN(c3ccccc3F)CC2)CC1(O)COc1cc(F)ccc1F
CCOc1cc(CC(C)O)ncn1
CC(CC(=O)[O-])[NH+](C)CCC(C)(C)C

COc1ccc2cn(CC3(C4CC4)NC(=O)NC3=O)c(O)c2c1

CCOc1ccccc1CN(C)C(=O)c1c[nH]cc(C)c1=O

Cc1c(Br)c2ccccc2n1CC(=O)N(C)C1COCC1O

COc1ccccc1OCC(=O)N1CC[NH+](C)C(c2ccccc2F)C1

CC(C)[NH2+]Cc1ccc2[nH]c3c(c2c1)CCCC3[NH2+]C1CCCCC1

CCCCOC(CCC(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)CC1CC1CC#N

CN(C)c1ccc([N+](O)=C2c3ccccc3-c3ccccc32)cc1

N=C1C(c2c3cccccc-3[nH]c2=O)=Nc2cc(N3CCN(C(=O)Nc4ccccc4)CC3)ccc21

CC(Cc1ccc(F)cc1)NS(=O)(=O)Cc1noc2ccccc12

C=CNc1oc(C=C2C=Nc3ncccc32)c(O)c1C(=O)OCC

CCCCCCCCCCCOc1c(C)cc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2cc(C)c(OCCCCCCCCCCC)c(C)c2)cc1C

CC(=O)Nc1ccsc1CNc1cc(F)cc(Cl)c1

COc1cc(N=Nc2ccc3ccccc3c2S(=O)(=O)[O-])c(C)cc1N=Nc1ccc2cc(N)ccc2c1O

Cc1nc(SC(C[NH3+])c2cccc(Br)c2)oc1C

CC(C)C[NH2+]Cc1ccc(N2CCc3ccccc32)nc1

CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(N(O)C(=O)Cc3ccccc3)C2SC1

CC1(C)CCCC2C1=CCC(C#N)=C2C#N

COc1ccc(NC(=O)CS(=O)Cc2ccc(Br)cc2)c([N+](=O)[O-])c1

CCC(C)C1C(=O)NC(C(C)C)C(=O)N1C(C)CC

[NH3+]CCCCC(CCCC(=O)[O-])C(=O)[O-]

N#Cc1cc(N=NN2CCCC2)c(=O)n2ccccc12

CCCCc1ccc(c2nc(Nc3ccc(OC(F)(F)F)cc3)c3ccccc3n2)cc1

CCC(C)CC([NH2+]C)c1ccc2c(c1)COC2

CN(CCc1cc[nH]c1)C(=O)C(C)(C)C(=O)[O-]

CCn1ccc(NCc2cccs2)n1

CC1CCN(S(=O)(=O)c2ccc(OCCCl)cc2)CC1

Clc1ccc(OCCc2cccs2)nc1

CCCCC(C)(CC)C(=O)NC(Cc1ccc(NC(=O)c2ccc(F)cc2C(F)(F)F)cc1)C(=O)[O-]

Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccn(Cc4c(Cl)cccc4Cl)n3)cc2)n1

CCC(O)(COC)Cc1cccc(O)c1

CCC[NH2+]C(c1ccc2c(c1)COC2)C1CCOC1CC

Cc1cccc(C)c1NC(=O)CNC(=O)C(C)[NH2+]C(c1ccc(C(C)C)cc1)C(C)C

Cc1[nH]ncc1Nc1nccc(c2ccn(C(CO)c3ccc(F)c(Cl)c3)c(=O)c2)n1

CCc1ccc(N=c2sc(C(C)=O)c(C)n2CC(F)(F)F)cc1

Fc1ccc(c2nc(Cl)c3ccccn32)cc1

CC(=O)OCC1OC(SCC2NC(=O)OC2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Cn1cc(c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(N6CCCCC6)cc5s4)c(F)c3)ccn2)cn1

COc1ccc(Oc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc2OC)cc1

CC[N+]1=C(C=C(C#N)C(O)=NCC(F)(F)F)SC(=CC=Nc2cccc(NC(=O)CN3CCCC3)c2)C1=O

CCC(CC)CNc1ccc(Cl)c(C(=O)N(C)C)c1

O=C(N1CCC(n2nnc3cc(F)ccc32)CC1)C12CC3CC(CC(C3)C1)C2

CCC(CC)(c1ccccc1)C(O)CCc1ccccc1

COc1cccc2[nH]c3c(c12)C(=O)NCC3

CCOC(=O)C1C(C)NNC1[NH2+]C1CCC(OC)CC1C

O=C([O-])C=CC(=O)NC(=O)Nc1cc(F)cc(Cl)c1

CS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(c5ncc(F)cn5)CC4)cccc32)cc1

CC(C)(CO)[NH2+]CCCC1CCCO1

CC(SCC(=O)Nc1ccc(F)cc1)C(=O)NC1(CC(=O)[O-])CCOCC1

Cc1ccc(NC(C)c2cccc(CO)c2)cc1C(=O)NC(C)C

COc1cc(C(=O)NCc2ccc(N3CCCCCC3)nc2)cc(OC)c1OCc1ccccc1

C=CCN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C(C(=O)OCC)=C1C[NH+]1CCN(C(=O)c2ccccc2Cl)CC1

CC(C)OCCOc1ccc(C2C(C(=O)[O-])C(c3cccc4c3OCO4)C[NH+]2CC(=O)NN(c2ccccc2)C(C)(C)C)cc1

O=C([O-])CCCCc1cc2cc(C(=O)OCc3ccccc3)ccc2nc1c1ccccc1

COc1cc(C(=O)NCC2(C)CC[NH2+]CC2)ccc1OCC(N)=O

N#CCCCS(=O)(=O)CC(=O)N1CCCc2ccccc21

O=C1C2C3C=CC4C1C1C4C1C32

COc1ccc(NC(=O)CSc2nnc(c3ccc(OC)c(OC)c3)o2)c(OC)c1

CCOC(=O)c1ccccc1CCCC[NH+](C)C

CN(CC(=O)Nc1ccccc1Br)c1cc2[nH]cnc(=O)c2cc1[N+](=O)[O-]

Cc1nnc(C[NH+]2CCC(=Cc3ccccc3)CC2)o1

COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1oc2ccccc2c1CSC

O=C(OCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1

CC(C)(C)OC(=O)C(CNC(=O)OCc1ccccc1)Cc1ccc(OS(=O)(=O)c2ccccc2)cc1

C=C(C)C(=O)OCCCCCCOC(=O)C(C)C

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

[NH3+]C(Cc1sccc1Br)C1(c2ccccc2)CCC1

CC[NH+](CC)CCn1cnc2c1C(=O)C(C)C(=O)N2C

CCN(Cc1cccnc1Cl)CC1CCC[NH2+]1

CCCCCN(CCCCC)C(=O)Nc1ccc(Cl)cc1

CC[NH2+]C(COCCOC)c1cccc(Br)c1F

C[NH+]=C(NCC1(c2cccc(F)c2)CC1)N1CCC(OCC2CCCO2)CC1

O=C1CCC(NC(=O)N2CCCCC2C[NH+]2CCOCC2)C2(CCC2)N1

CCNc1ncnc(NC2CCC(CC)CC2)c1C(C)C

CCCCCCCCCCCCCN(CC(=O)NC)C(=O)C(CCCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C

CC1C(=O)OCC(C)(C)C1=O

Cc1nn(c2ccc(CBr)c(Cl)c2)c(C)c1Br

CC(=O)OC1COC(c2cc3c([nH]2)-c2ccccc2C3=O)C1OC(C)=O

CCOP(=O)(OCC)C(=NO)C(N)=O

CCn1nnc2cc(C(=O)OCc3ccc(C(=O)OC)o3)ccc21

Cc1nc(c2ccccn2)sc1C(=O)C(C)C

CNS(=O)(=O)c1cccc(c2csc3cnc(N)nc32)c1

COc1cc(N2CCC3C2CCN3c2ncccn2)ncn1

CC(=O)OC1(C(=O)CCl)CCC2C3CCC4=CC(=O)CCC4(C)C3(O)C(O)CC21C

c1ccc(CCC2C[NH+](Cc3ccccc3)CCO2)cc1

O=C(CC1=NCCO1)C1CCC1

COc1ccnc2sc(C)c([NH+]=C(C)N(C=O)c3ccc(C)cc3)c12

CCC1CC(Nc2cccc(C(=O)OC)c2)CCO1

CC(C)(C(=O)c1ccccc1)C(c1ccccc1)c1ccc(Nc2ccc(F)cc2)c(C=N)c1

C[NH2+]CC1CCn2ncnc2C1

COc1cc(c2nc3ccc(c4nc5ccc(C(N)=[NH2+])cc5[nH]4)cc3[nH]2)ccc1OCc1ccccc1

CC(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=S)Oc2cc3c(c4c(C)c[nH]c24)C(CCl)CN3C(=O)C23CC(C(N)=O)(C2)C3)cc1)C(C)C

CCCC(O)CCCCCCCCCCCCC(=O)[O-]

CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](Cc3ccccc3C(=O)OC)CC2)cc1

CC1(C)NC(=O)N(CCSc2[nH]c(c3ccccc3)c[nH+]2)C1=O

O=C(CCNC(=O)c1ccc(F)cc1F)NCCSc1ccccc1

CCC=CCC=CCC=CCC=CCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCC=CCCCCCCCCCCCC

CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(C)(C)CO4)n2)c1

OC1CC[NH+](CC2(O)CCN(c3ccccc3F)CC2)CC1(O)COc1cc(F)ccc1F

CCOc1cc(CC(C)O)ncn1

CC(CC(=O)[O-])[NH+](C)CCC(C)(C)C