AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
CC(C)c1[nH+]ccn1CCNc1ccc(F)cc1
O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccnc(OC2CCOC2)c1
CCC1CN(C)CCCN1CC([NH3+])c1ccc(F)cc1F
Cc1cccc(C2(c3ccc(F)c(c4cncnc4)c3)COC(N)=[NH+]2)c1
CCC(=O)N1C(C(=O)NCc2ccc(OC)cc2)CSC1c1ccc(OC)cc1
C#CCNC(NCc1cccc(OC)c1)=[NH+]C
Cc1cc(C)c(c2cn3cc(Br)c(C)cc3[nH+]2)cc1C
CCn1c(N2CCCC([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3c(C)cccc3n1)c(=O)n2C
CC(C)c1nc(C[NH+](C)C2CCN(C(=O)C([NH3+])C3CCOCC3)C2)no1
NC([NH3+])CCCS(=O)(=O)[O-]
COc1nc(Nc2ccc(Br)cc2C)ncc1Br
CCC(CC)(CNC(=O)c1cnc(C)cc1Cl)SC
CCCCCCCC(=O)c1ccc(OS(N)(=O)=O)cc1
CCCCC(Nc1ccc2ccccc2n1)C(=O)[O-]
COc1ccc(CBr)cc1OCc1cccc(F)c1Cl
CCN(CC1COc2ccccc2O1)C(=O)C1CCC([NH3+])C1
CC(C)n1c(=O)c2c(c3noc(C4CCCO4)n3)ncn2c2ccccc21
CCNc1ncc(Cl)c(NCCCC[NH+](C)C(C)C)n1
CC1(O)CC[NH+](Cc2ccc(F)cn2)CC1n1cnc2c(N)ncnc21
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc2c(c1)OCCO2
Cc1cc(Nc2nccc(C(F)F)n2)cc(c2cn(CC(C)(O)CO)nn2)c1
CCCCOc1ccc(NC(=O)N2CCC(S(=O)(=O)Cc3nnc(C)o3)C2)cc1
Nc1nc(Cl)c2ncn(C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])CC3(Cl)Cl)c2n1
O=C(NCC1CCC(O)CC1)c1ccc(F)c(Br)c1
CCC(C)Oc1cc(C)ccc1CNC(NCCN1CCCS1(=O)=O)=[NH+]C
CC(=O)c1cccc(N(CC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)c1
CCN1CC[NH+](C2=C(Sc3ccc(Cl)cc3)C(=O)N(c3ccc(C(C)C)cc3)C2=O)CC1
CC(=O)c1ccc(NC(=O)CSc2nccn2c2ccc(C(=O)NCc3ccccc3)cc2)cc1
OC(Cn1cncn1)c1ccc(F)cc1
O=C1N(Cc2nnc3ccccn23)CCCC12CCN(c1cnc3ccccc3n1)CC2
CC(=O)C1CSC(c2nc3ccc(OCc4c(C)cc(C)cc4C)cc3s2)=N1
CC(=O)Nc1ccccc1C[NH2+]CCC(=O)NC(C)(C)C
CC1(C)CC1CNC(=O)c1cc(S(N)(=O)=O)cc(F)c1F
CC1(C)C[NH+](CC2(CCc3ccccc3)CC3CC4(C)CC42C3)CCC1[NH3+]
Cc1cc(F)c(S(=O)(=O)N2CCC(c3ccncc3)CC2)cc1F
CN(C=O)N=NN(C)c1cc([N+](=O)[O-])ccc1Cl
CC1(CNc2ncc(Br)cc2F)CCCC1
CC(C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[NH+](C)Cc1ccc(C(F)(F)F)cc1
CS(=O)(=O)Oc1cccc(CN(Cc2ccco2)C(=O)c2ccc(c3ccccc3)cc2)c1
CN(C)C(=O)c1n[nH]c(C2CC2)n1
Cc1ccc2nc(N)n(C3CCCNC3=O)c2c1
COC(=O)c1sccc1NC(=O)CN(CCO)CC(F)F
CC1(C)Cc2cccc(OC(C[NH3+])c3cccnc3)c2O1
Cc1sc2nc(C[NH+]3CCC(C)CC3)nc(N3CCC[NH+](CC(=O)NC(C)C)CC3)c2c1C
CC(Nc1ccc(Cl)c(Br)c1)c1ccc(OC(F)F)cc1
CCCON=Cc1ccc(OCCCc2cc(C)no2)cc1
Cc1ccc(NC(=O)c2ccc(NC(=O)C[NH+]3CCC(C(=O)N4CCCC4C(=O)Nc4cc(C(=O)Nc5ccc(F)cc5F)ccc4C)CC3)c(C)c2)cc1F
CCCC(C#N)(CCC)C(=O)NCCC1CCCC(C)C1
NC(=[NH+]O)C1CCC[NH+]1CC1Cc2ccccc2S1
Cc1nc2cccnc2n1c1ccc(C[NH3+])cn1
CCN1CCN(Cc2nc(Cc3ccccc3Cl)no2)C(=O)C1=O
O=C(c1ccc(Oc2ccccc2)nc1)N1CCCc2ccccc21
CCOc1ccc(n2c(SCC(=O)Nc3ccc(N(CC)CC)cc3)nnc2c2cccs2)cc1
COc1cc(C)ccc1OC(CO)C(c1cc(C)c(O)c(OC)c1)c1cc(C)ccc1O
Cc1cc(F)cc(C)c1C(Br)c1cc2c(s1)CCSC2
[NH3+]CCCCC(NC(=O)C(CCC(=O)[O-])NC(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
CCCC1(C(=O)N2CC(C)CC(C)C2)CCC[NH2+]C1
N#Cc1cn2ccc(C(=O)NC3CC4C[NH2+]C3C4)cc2[nH+]1
CCNC(=[NH+]CC1CCC[NH+](CC)C1)N1CCN(c2cccs2)CC1
Cc1ccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1Cl
CN(C(=O)C1CC2CC2C1)C1CCC[NH2+]CC1
Cc1cc(C)c(C2C[NH2+]C(C)(C)CO2)c(C)c1
O=C(CC(c1cccs1)c1cn(Cc2ccccc2)c2ccccc12)NCC[NH+]1CCCC1
CCC1(O)C[NH+](Cc2nnnn2c2ccccc2)C1
C=CC1C[NH+]2CCC1CC2C(O)c1cc(CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CCC23C)nc2ccccc12
CC[NH2+]C(C)(C)C(=O)NCc1cccc(OCC)c1
CNS(=O)(=O)c1cccc(NC(=O)C2CCCC([NH3+])C2)c1C
CC(NC(=S)N[NH3+])C(N)=O
COc1ccc(Nc2cc(C(F)(F)F)cc(Cl)n2)cc1Cl
CC1C[NH+]=C(NC2CCCC2C)N1
CCCCCC1C(=O)CCC1CCO
Cn1cc(c2ccccc2F)c(C2CC[NH2+]CC2)n1
CC(Oc1cccc(CO)c1)C(=O)NCCc1ccc(Cl)s1
COc1ccc(OC)c(C(C(N)=O)N2CCC[NH2+]CC2)c1
C=C(C=CC(=O)OC)OCC(=O)N(C)CC
CCC(Cc1cccc(O)c1)[NH+]1CCC(C(=O)[O-])CC1
C[NH2+]Cc1cc(Br)ccc1OCC(C)C(N)=O
CSc1cc(c2cc(C(=O)Nc3ccc(F)cc3)ccc2C)c2c(n1)C(c1c(F)cccc1F)C(=O)N=C2
CCC1c2c(SCC(=O)Nc3cc(C)ccc3C)nc(C)nc2SC1C
CC(CCc1ccccc1)NC(=O)CSc1nnnn1C1CC1
COCCCn1cnnc1SCc1cc(=O)oc2cc(C)c(C)cc12
Cn1c(SCC(=O)[O-])nnc1c1ccc(Cl)cc1[N+](=O)[O-]
CC(C)CC(C(=O)[O-])N1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(Cl)c2Cl)c2sc(=S)[nH]c2SC31
CCc1ccc(N2C(=O)C(=Cc3cccc(O)c3)C(C(=O)OC)=C2C)cc1
ClCc1cnc(Oc2ccc(Cl)c3cccnc23)nc1
C[NH+]=C(NCCc1cccc(Cl)c1)NCc1ccc(C#N)cc1
Nc1c(NCC2Cc3ccccc32)[nH]cnc1=O
N#Cc1nc(c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CC[NH2+]CC1
CCCC(C)C(=O)Oc1ccc(C(CC(C)OC(=O)OC2CCCCC2)C([NH3+])C(=O)[O-])cc1OC(=O)C(C)CCC
Cc1cc(=O)c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)nn1c1ccc(Cl)cc1
CCc1cnc(OC2CCCN(C(=O)c3nc4nc(C)cc(C)n4n3)C2)nc1
Cc1c(C(=O)N(C)Cc2ccc(F)cc2)sc(=O)n1CCOc1ccc(F)cc1
CCC(C)C(NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(C)[NH3+])C(=O)NC(CCC[NH+]=C(N)N)C(=O)NC(CCC(N)=O)C(=O)[O-]
Cc1noc(Cn2nc(c3ccc(F)cc3)oc2=O)n1
COc1cc(OC)c(OC)cc1C=CC(=O)Nc1cccc(S(N)(=O)=O)c1
COc1nc2c(C)nnn2c2c1-c1ccccc1CC2
CC#CC1(Cl)C(O)C(COP(=O)(Oc2ccccc2)OC(C)C(=O)OC(C)C)OC1n1cnc(=O)[nH]c1=O
CCCCCCCCCCCCC1OC(C(CC#CCC(O)CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)OCOC)CCC1OCOC
CS(=O)(=O)NCCCNC(=O)N1CCCCC1C(=O)[O-]
O=C(NCCC1=CCCCC1)c1ccc(NCc2ccco2)nc1

CC(C)c1[nH+]ccn1CCNc1ccc(F)cc1

O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccnc(OC2CCOC2)c1

CCC1CN(C)CCCN1CC([NH3+])c1ccc(F)cc1F

Cc1cccc(C2(c3ccc(F)c(c4cncnc4)c3)COC(N)=[NH+]2)c1

CCC(=O)N1C(C(=O)NCc2ccc(OC)cc2)CSC1c1ccc(OC)cc1

C#CCNC(NCc1cccc(OC)c1)=[NH+]C

Cc1cc(C)c(c2cn3cc(Br)c(C)cc3[nH+]2)cc1C

CCn1c(N2CCCC([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3c(C)cccc3n1)c(=O)n2C

CC(C)c1nc(C[NH+](C)C2CCN(C(=O)C([NH3+])C3CCOCC3)C2)no1

NC([NH3+])CCCS(=O)(=O)[O-]

COc1nc(Nc2ccc(Br)cc2C)ncc1Br

CCC(CC)(CNC(=O)c1cnc(C)cc1Cl)SC

CCCCCCCC(=O)c1ccc(OS(N)(=O)=O)cc1

CCCCC(Nc1ccc2ccccc2n1)C(=O)[O-]

COc1ccc(CBr)cc1OCc1cccc(F)c1Cl

CCN(CC1COc2ccccc2O1)C(=O)C1CCC([NH3+])C1

CC(C)n1c(=O)c2c(c3noc(C4CCCO4)n3)ncn2c2ccccc21

CCNc1ncc(Cl)c(NCCCC[NH+](C)C(C)C)n1

CC1(O)CC[NH+](Cc2ccc(F)cn2)CC1n1cnc2c(N)ncnc21

CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc2c(c1)OCCO2

Cc1cc(Nc2nccc(C(F)F)n2)cc(c2cn(CC(C)(O)CO)nn2)c1

CCCCOc1ccc(NC(=O)N2CCC(S(=O)(=O)Cc3nnc(C)o3)C2)cc1

Nc1nc(Cl)c2ncn(C3OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])CC3(Cl)Cl)c2n1

O=C(NCC1CCC(O)CC1)c1ccc(F)c(Br)c1

CCC(C)Oc1cc(C)ccc1CNC(NCCN1CCCS1(=O)=O)=[NH+]C

CC(=O)c1cccc(N(CC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)c1

CCN1CC[NH+](C2=C(Sc3ccc(Cl)cc3)C(=O)N(c3ccc(C(C)C)cc3)C2=O)CC1

CC(=O)c1ccc(NC(=O)CSc2nccn2c2ccc(C(=O)NCc3ccccc3)cc2)cc1

OC(Cn1cncn1)c1ccc(F)cc1

O=C1N(Cc2nnc3ccccn23)CCCC12CCN(c1cnc3ccccc3n1)CC2

CC(=O)C1CSC(c2nc3ccc(OCc4c(C)cc(C)cc4C)cc3s2)=N1

CC(=O)Nc1ccccc1C[NH2+]CCC(=O)NC(C)(C)C

CC1(C)CC1CNC(=O)c1cc(S(N)(=O)=O)cc(F)c1F

CC1(C)C[NH+](CC2(CCc3ccccc3)CC3CC4(C)CC42C3)CCC1[NH3+]

Cc1cc(F)c(S(=O)(=O)N2CCC(c3ccncc3)CC2)cc1F

CN(C=O)N=NN(C)c1cc([N+](=O)[O-])ccc1Cl

CC1(CNc2ncc(Br)cc2F)CCCC1

CC(C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[NH+](C)Cc1ccc(C(F)(F)F)cc1

CS(=O)(=O)Oc1cccc(CN(Cc2ccco2)C(=O)c2ccc(c3ccccc3)cc2)c1

CN(C)C(=O)c1n[nH]c(C2CC2)n1

Cc1ccc2nc(N)n(C3CCCNC3=O)c2c1

COC(=O)c1sccc1NC(=O)CN(CCO)CC(F)F

CC1(C)Cc2cccc(OC(C[NH3+])c3cccnc3)c2O1

Cc1sc2nc(C[NH+]3CCC(C)CC3)nc(N3CCC[NH+](CC(=O)NC(C)C)CC3)c2c1C

CC(Nc1ccc(Cl)c(Br)c1)c1ccc(OC(F)F)cc1

CCCON=Cc1ccc(OCCCc2cc(C)no2)cc1

Cc1ccc(NC(=O)c2ccc(NC(=O)C[NH+]3CCC(C(=O)N4CCCC4C(=O)Nc4cc(C(=O)Nc5ccc(F)cc5F)ccc4C)CC3)c(C)c2)cc1F

CCCC(C#N)(CCC)C(=O)NCCC1CCCC(C)C1

NC(=[NH+]O)C1CCC[NH+]1CC1Cc2ccccc2S1

Cc1nc2cccnc2n1c1ccc(C[NH3+])cn1

CCN1CCN(Cc2nc(Cc3ccccc3Cl)no2)C(=O)C1=O

O=C(c1ccc(Oc2ccccc2)nc1)N1CCCc2ccccc21

CCOc1ccc(n2c(SCC(=O)Nc3ccc(N(CC)CC)cc3)nnc2c2cccs2)cc1

COc1cc(C)ccc1OC(CO)C(c1cc(C)c(O)c(OC)c1)c1cc(C)ccc1O

Cc1cc(F)cc(C)c1C(Br)c1cc2c(s1)CCSC2

[NH3+]CCCCC(NC(=O)C(CCC(=O)[O-])NC(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]

CCCC1(C(=O)N2CC(C)CC(C)C2)CCC[NH2+]C1

N#Cc1cn2ccc(C(=O)NC3CC4C[NH2+]C3C4)cc2[nH+]1

CCNC(=[NH+]CC1CCC[NH+](CC)C1)N1CCN(c2cccs2)CC1

Cc1ccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1Cl

CN(C(=O)C1CC2CC2C1)C1CCC[NH2+]CC1

Cc1cc(C)c(C2C[NH2+]C(C)(C)CO2)c(C)c1

O=C(CC(c1cccs1)c1cn(Cc2ccccc2)c2ccccc12)NCC[NH+]1CCCC1

CCC1(O)C[NH+](Cc2nnnn2c2ccccc2)C1

C=CC1C[NH+]2CCC1CC2C(O)c1cc(CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CCC23C)nc2ccccc12

CC[NH2+]C(C)(C)C(=O)NCc1cccc(OCC)c1

CNS(=O)(=O)c1cccc(NC(=O)C2CCCC([NH3+])C2)c1C

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

COc1ccc(Nc2cc(C(F)(F)F)cc(Cl)n2)cc1Cl

CC1C[NH+]=C(NC2CCCC2C)N1

CCCCCC1C(=O)CCC1CCO

Cn1cc(c2ccccc2F)c(C2CC[NH2+]CC2)n1

CC(Oc1cccc(CO)c1)C(=O)NCCc1ccc(Cl)s1

COc1ccc(OC)c(C(C(N)=O)N2CCC[NH2+]CC2)c1

C=C(C=CC(=O)OC)OCC(=O)N(C)CC

CCC(Cc1cccc(O)c1)[NH+]1CCC(C(=O)[O-])CC1

C[NH2+]Cc1cc(Br)ccc1OCC(C)C(N)=O

CSc1cc(c2cc(C(=O)Nc3ccc(F)cc3)ccc2C)c2c(n1)C(c1c(F)cccc1F)C(=O)N=C2

CCC1c2c(SCC(=O)Nc3cc(C)ccc3C)nc(C)nc2SC1C

CC(CCc1ccccc1)NC(=O)CSc1nnnn1C1CC1

COCCCn1cnnc1SCc1cc(=O)oc2cc(C)c(C)cc12

Cn1c(SCC(=O)[O-])nnc1c1ccc(Cl)cc1[N+](=O)[O-]

CC(C)CC(C(=O)[O-])N1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(Cl)c2Cl)c2sc(=S)[nH]c2SC31

CCc1ccc(N2C(=O)C(=Cc3cccc(O)c3)C(C(=O)OC)=C2C)cc1

ClCc1cnc(Oc2ccc(Cl)c3cccnc23)nc1

C[NH+]=C(NCCc1cccc(Cl)c1)NCc1ccc(C#N)cc1

Nc1c(NCC2Cc3ccccc32)[nH]cnc1=O

N#Cc1nc(c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CC[NH2+]CC1

CCCC(C)C(=O)Oc1ccc(C(CC(C)OC(=O)OC2CCCCC2)C([NH3+])C(=O)[O-])cc1OC(=O)C(C)CCC

Cc1cc(=O)c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)nn1c1ccc(Cl)cc1

CCc1cnc(OC2CCCN(C(=O)c3nc4nc(C)cc(C)n4n3)C2)nc1

Cc1c(C(=O)N(C)Cc2ccc(F)cc2)sc(=O)n1CCOc1ccc(F)cc1

CCC(C)C(NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(C)[NH3+])C(=O)NC(CCC[NH+]=C(N)N)C(=O)NC(CCC(N)=O)C(=O)[O-]

Cc1noc(Cn2nc(c3ccc(F)cc3)oc2=O)n1

COc1cc(OC)c(OC)cc1C=CC(=O)Nc1cccc(S(N)(=O)=O)c1

COc1nc2c(C)nnn2c2c1-c1ccccc1CC2

CC#CC1(Cl)C(O)C(COP(=O)(Oc2ccccc2)OC(C)C(=O)OC(C)C)OC1n1cnc(=O)[nH]c1=O

CCCCCCCCCCCCC1OC(C(CC#CCC(O)CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)OCOC)CCC1OCOC

CS(=O)(=O)NCCCNC(=O)N1CCCCC1C(=O)[O-]

O=C(NCCC1=CCCCC1)c1ccc(NCc2ccco2)nc1