AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
c1cc2c(cc1OCCOCC[NH+]1CCOCCOCCOCCOCC1)-c1nc3nc(nc4[nH]c([nH]c5nc(nc-2n1)-c1cc(OCCOCC[NH+]2CCOCCOCCOCCOCC2)ccc1-5)c1cc(OCCOCC[NH+]2CCOCCOCCOCCOCC2)ccc41)-c1cc(OCCOCC[NH+]2CCOCCOCCOCCOCC2)ccc1-3
COc1cc(Cl)c(C)cc1NC(=O)C(C)[NH+]1CCN(S(=O)(=O)c2ccccc2C#N)CC1
COC1C(OC(N)=O)C(O)C(Oc2ccc3c([O-])c(NC(=O)c4cccs4)c(=O)oc3c2C)OC1(C)C
CCCC[NH+](CC(N)=O)Cc1cccc([N+](=O)[O-])c1NN
CC1CCC2C(CC=C3CC(O)CCC32C)C1CCC=O
CCCCCCCCOC(=O)C1CCC(C2CCC(CCC)CC2)CC1
N#Cc1cc(O)cc(c2nc(c3cccc4c3CCC4[NH3+])no2)c1
Nc1c(Br)cccc1Nc1cccnc1
Cc1ccccc1N([NH3+])C(=O)N([NH3+])c1ccc(N(N)C(C)(C)C(=O)C2CCCN2C(=O)CCCCC(=O)[O-])cc1
CC1(CO)CCCC1NC(=O)Nc1ccnn1c1ccc(Br)cn1
N#Cc1cc(F)c(N2CCC(CC(N)=O)CC2)c(F)c1
CCN(CC)C(=O)C(C)Sc1cccc(C(C)[NH2+]C)c1
CC(C)c1cc2cccnc2c(c2cccc(C=Cc3ccc(N(C)C)cc3)c2)c1
CCOC(=O)c1ccc(NCc2cc(OC)c(OCC(=O)NC(C)(C)C)cc2Br)cc1
CC([NH2+]Cc1ccccc1O)c1cccc(F)c1F
C=CSCC1(C(=O)[O-])CSC2C(NC(=O)C(=NOC)c3csc(N)n3)C(=O)N2C1
CCC(NC(=O)c1cc(F)ccc1C#CCO)C(C)C
Cc1c(=O)c2cccc(C(=O)OCCC[NH+](C)C)c2oc1c1ccccc1
CCCCCCCCc1ccc(CN(C(C)=O)c2ccc(C=CC(=O)OCC)cc2)cc1
[NH3+]C1(c2noc(c3ccc(S(=O)(=O)Cc4ccccc4)cc3)n2)CCCC1
CN(Cc1cn(c2ccccc2)nc1c1ccccc1)C(=O)CCOCC1CCCO1
O=C(Nc1ccc(F)cc1)C([NH2+]CCc1ccccc1F)c1ccccc1
CCN(CC)C(=O)c1sc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c(C(=O)OC)c1C
CC(C)CC[NH+]1CCC(Oc2nccnc2N2CCc3ccccc32)C1
CCC1CCCC[NH+]1Cc1c(C)nn2c1oc(C)c2c1c(C)cc(C)cc1C
C#Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)CCC(C)C
COC1(C(NN)c2cccc(OC(F)(F)F)c2)CCCC1
CCn1nc(C(C)C)cc1C(=O)NCC(C)(C)CO
O=C(c1ccc(C(F)(F)F)nc1)N1CCC(c2nc(c3ccc(F)cc3)no2)CC1
CCC1[NH2+]CC(=O)N1C(C)CC[NH+](C)C
CCc1cc(CC([NH3+])C2C[NH+](CC)CCO2)n(CC)n1
C[NH+]=C(NCc1ccc(OC)c(C)c1)NCC1CCCOC1C(C)(C)C
Nc1cc2c(cc1Sc1cscn1)C(=O)CC2
Cc1ccc(C(=O)N2CCCNc3ccccc32)c(C)c1
Cc1csc(CCCCNC(=O)C2CCCCC2C(=O)N2CCc3ccccc32)n1
CCc1cccc(OCC2(CC[NH3+])CC2)c1
O=C1CNC(=O)N1CC[NH+]1CCCC1CCCO
CC(C)(C)OC(=O)N1CCc2oc3c(Cl)cc(C(C)(O)c4ccccc4)cc3c2C1
CC1CN(c2cc[nH+]cc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC2C1O[Si](C)(C(C)(C)C)N2C(=O)OC(C)(C)C
O=C(COC(=O)c1ccc(CSc2cc(Cl)ccc2Cl)cc1)c1ccccc1
CC1CC[NH2+]C1C(=O)N(CC(N)=O)C1CCCC1
CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cc(C)ccc1C
CC1(C)CC(CCCc2c[nH]c(c3ccncc3)c2c2ccc(F)cc2)CC(C)(C)[NH2+]1
CC1CC(C)CN(C(=O)C[NH+]2CCC(c3ncn[nH]3)C2)C1
O=c1ccc2ccncc2n1CC[NH+]1CCC([NH+](CC#Cc2ccccc2)CC#Cc2ccccc2)CC1
O=C(CCc1n[nH]c(c2ccc(OCc3ccccc3Cl)cc2)nc1=O)N1CCC(Cc2ccccc2)CC1
CC(NOCC(F)(F)F)c1cncs1
COc1c(C)cc(C(=O)N2CCN(C(=O)C3CCC3)CC2)c(C)c1C
CCc1ccc(C2[NH2+]CC(C)O2)cc1
CCNC(=O)CNC(=O)CCCO
COc1ccc(C(O)CC2C(O)OC(CO)C(O)C2O)cc1
CC(C)COC(=O)C(C)Oc1cc(CBr)ccc1Cl
CC1C2CCC(C2)C1CC(C)(CC(C)(CC(C)(C)C(=O)OC12CC3CC(CC(C)(C3)C1)C2)C(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)OC1(C)CCCC1
COC(=O)c1c(NC(=O)CCn2c3ccccc3c3nc4ccccc4nc32)sc(C)c1C
Cc1nc2cc(F)ccc2cc1C(=O)N1CCCC2(CCS(=O)(=O)C2)C1
CN1C(=C(C#N)C(=O)CSc2cccc[n+]2[O-])Sc2ccccc21
O=c1cc(OCCO)cn[nH]1
COc1ccc(c2ccc(C(=O)NC(C(=O)NO)C(C)O)cc2)cc1Cl
CCn1c(C)c(CCC(=O)Nc2ccc3ccccc3c2)c(=O)n2nc(c3ccccc3)nc12
CC1(C)C(C(=O)[O-])C1C(=O)NCCSc1ccccc1
NC(=O)CCC1CCCC12OCCO2
O=C(CSCC(O)CO)c1coc2ccccc12
CCNC(NCc1ccccc1)=[NH+]Cc1ccnc(N2CCCC2)c1
Cc1ccc(c2ccc(c3nc(=S)[nH][nH]3)c(=O)[nH]2)cc1
Cc1cc(F)ccc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
Nc1nc2c(c(=O)[nH]1)n(CCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c[n+]2C1CC(O)C(CO)O1
C=C(C)C(=O)CCC([NH3+])OCCOC([NH3+])CCC(=O)C(=C)C
CCOC(=O)C1CCc2sc(NC(=O)Cc3noc4ccccc34)nc21
CCCN(Cc1ccc(C)cc1)C(=O)c1cc(Br)c(Br)s1
CCC1Oc2cc(C(C)NC(=O)N(C3CC3)C(C)C3CC3)ccc2NC1=O
Cc1ccc(C(=O)c2sccc2Br)cc1N
CC(C)OCCOCCNS(C)(=O)=O
CN=c1scc(c2ccccc2F)n1N=Cc1cccc(O)c1
CC(C)(C)[NH+]1CCN(c2cc3c(cc2N)CC(=O)N3)CC1
Cc1cc(Sc2cc(Cl)ccc2C=O)n(C)n1
CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4C3c3ccccn3)sc2c1
CC[NH2+]Cc1ccc(N(C)C2CCOC2C)c(C)c1
Cc1cc(C(=O)NCCNC(=O)c2ccc(C)c(F)c2)c2c(=O)[nH]n(C)c2n1
CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(NC(=O)CCc3ccccc3)CC2)c1
COCCN1CN(C(=O)NCc2c(C)c3ccccc3n2C)CC1=O
CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C3(F)CC([NH3+])C3)cc2)=NO1
Fc1ccc2c(c1)CC(C[NH2+]C1CCCOC1)O2
O=C(COc1ccccc1)NCC(=O)NNC(=O)c1cc(c2ccccc2Cl)nc2ccccc12
Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(c2cc3c(cc2C(=O)N2Cc4ccccc4CC2C)CN(C(=O)Cc2ccc(C(=O)[O-])cc2)CC3)n1C
COc1cc(C(=O)NC(=S)Nc2ccc3nn(c4cccc5ccccc54)nc3c2)ccc1OCc1ccc(Cl)cc1
COc1ccc(C)c(NC(=O)c2[nH]ncc2N)c1
CC[NH2+]C1c2c(Cl)ccc(Cl)c2SC1C
COc1cccc(c2cc(c3ccccc3)nc(SC(C(=O)Nc3ccc(c4cc(C(=O)[O-])c5ccccc5n4)cc3)c3ccccc3)c2C#N)c1OC
O=C(Nc1ccc(I)cc1)NC1(C(=O)[O-])CCCCCC1
CCNC(=O)COc1ccc(N)cc1Cl
O=C(Nc1ncc[nH]1)c1c(F)cccc1Cl
O=C(Nc1cccc2ccccc12)NC1CC[NH+](Cc2cccc(Cl)c2)CC1
C=CC(=O)OCCCCCCCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C)C5=O
CCOC(=O)CC(c1ccc(OCc2ccc3c(c2)C(=O)CCC3(C)C)cc1)c1[nH+]ccn1C
N#Cc1ccc(OC(F)F)c(F)c1I
CCOC(=O)C1=CC(=C2C=C(C(=O)OCC)OC(C(=O)OCC)=C2)C=C(C(=O)OCC)O1
O=C(NCc1cc(Br)ccc1F)c1cccc(NC(=O)c2ccc(Br)o2)c1
O=c1n2c(nn1c1ccc(F)cc1F)C[NH+](Cc1ccc(F)cc1)CC2
CC(CC(=O)Nc1cccc(Cl)c1C)=NNC(=O)c1cccc(O)c1
COc1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](CC(=O)Nc3ccc(Cl)c(C(=O)Nc4ccccc4)c3)CC2)cc1NC(=O)C1CCCCC1

c1cc2c(cc1OCCOCC[NH+]1CCOCCOCCOCCOCC1)-c1nc3nc(nc4[nH]c([nH]c5nc(nc-2n1)-c1cc(OCCOCC[NH+]2CCOCCOCCOCCOCC2)ccc1-5)c1cc(OCCOCC[NH+]2CCOCCOCCOCCOCC2)ccc41)-c1cc(OCCOCC[NH+]2CCOCCOCCOCCOCC2)ccc1-3

COc1cc(Cl)c(C)cc1NC(=O)C(C)[NH+]1CCN(S(=O)(=O)c2ccccc2C#N)CC1

COC1C(OC(N)=O)C(O)C(Oc2ccc3c([O-])c(NC(=O)c4cccs4)c(=O)oc3c2C)OC1(C)C

CCCC[NH+](CC(N)=O)Cc1cccc([N+](=O)[O-])c1NN

CC1CCC2C(CC=C3CC(O)CCC32C)C1CCC=O

CCCCCCCCOC(=O)C1CCC(C2CCC(CCC)CC2)CC1

N#Cc1cc(O)cc(c2nc(c3cccc4c3CCC4[NH3+])no2)c1

Nc1c(Br)cccc1Nc1cccnc1

Cc1ccccc1N([NH3+])C(=O)N([NH3+])c1ccc(N(N)C(C)(C)C(=O)C2CCCN2C(=O)CCCCC(=O)[O-])cc1

CC1(CO)CCCC1NC(=O)Nc1ccnn1c1ccc(Br)cn1

N#Cc1cc(F)c(N2CCC(CC(N)=O)CC2)c(F)c1

CCN(CC)C(=O)C(C)Sc1cccc(C(C)[NH2+]C)c1

CC(C)c1cc2cccnc2c(c2cccc(C=Cc3ccc(N(C)C)cc3)c2)c1

CCOC(=O)c1ccc(NCc2cc(OC)c(OCC(=O)NC(C)(C)C)cc2Br)cc1

CC([NH2+]Cc1ccccc1O)c1cccc(F)c1F

C=CSCC1(C(=O)[O-])CSC2C(NC(=O)C(=NOC)c3csc(N)n3)C(=O)N2C1

CCC(NC(=O)c1cc(F)ccc1C#CCO)C(C)C

Cc1c(=O)c2cccc(C(=O)OCCC[NH+](C)C)c2oc1c1ccccc1

CCCCCCCCc1ccc(CN(C(C)=O)c2ccc(C=CC(=O)OCC)cc2)cc1

[NH3+]C1(c2noc(c3ccc(S(=O)(=O)Cc4ccccc4)cc3)n2)CCCC1

CN(Cc1cn(c2ccccc2)nc1c1ccccc1)C(=O)CCOCC1CCCO1

O=C(Nc1ccc(F)cc1)C([NH2+]CCc1ccccc1F)c1ccccc1

CCN(CC)C(=O)c1sc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c(C(=O)OC)c1C

CC(C)CC[NH+]1CCC(Oc2nccnc2N2CCc3ccccc32)C1

CCC1CCCC[NH+]1Cc1c(C)nn2c1oc(C)c2c1c(C)cc(C)cc1C

C#Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)CCC(C)C

COC1(C(NN)c2cccc(OC(F)(F)F)c2)CCCC1

CCn1nc(C(C)C)cc1C(=O)NCC(C)(C)CO

O=C(c1ccc(C(F)(F)F)nc1)N1CCC(c2nc(c3ccc(F)cc3)no2)CC1

CCC1[NH2+]CC(=O)N1C(C)CC[NH+](C)C

CCc1cc(CC([NH3+])C2C[NH+](CC)CCO2)n(CC)n1

C[NH+]=C(NCc1ccc(OC)c(C)c1)NCC1CCCOC1C(C)(C)C

Nc1cc2c(cc1Sc1cscn1)C(=O)CC2

Cc1ccc(C(=O)N2CCCNc3ccccc32)c(C)c1

Cc1csc(CCCCNC(=O)C2CCCCC2C(=O)N2CCc3ccccc32)n1

CCc1cccc(OCC2(CC[NH3+])CC2)c1

O=C1CNC(=O)N1CC[NH+]1CCCC1CCCO

CC(C)(C)OC(=O)N1CCc2oc3c(Cl)cc(C(C)(O)c4ccccc4)cc3c2C1

CC1CN(c2cc[nH+]cc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC2C1O[Si](C)(C(C)(C)C)N2C(=O)OC(C)(C)C

O=C(COC(=O)c1ccc(CSc2cc(Cl)ccc2Cl)cc1)c1ccccc1

CC1CC[NH2+]C1C(=O)N(CC(N)=O)C1CCCC1

CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cc(C)ccc1C

CC1(C)CC(CCCc2c[nH]c(c3ccncc3)c2c2ccc(F)cc2)CC(C)(C)[NH2+]1

CC1CC(C)CN(C(=O)C[NH+]2CCC(c3ncn[nH]3)C2)C1

O=c1ccc2ccncc2n1CC[NH+]1CCC([NH+](CC#Cc2ccccc2)CC#Cc2ccccc2)CC1

O=C(CCc1n[nH]c(c2ccc(OCc3ccccc3Cl)cc2)nc1=O)N1CCC(Cc2ccccc2)CC1

CC(NOCC(F)(F)F)c1cncs1

COc1c(C)cc(C(=O)N2CCN(C(=O)C3CCC3)CC2)c(C)c1C

CCc1ccc(C2[NH2+]CC(C)O2)cc1

CCNC(=O)CNC(=O)CCCO

COc1ccc(C(O)CC2C(O)OC(CO)C(O)C2O)cc1

CC(C)COC(=O)C(C)Oc1cc(CBr)ccc1Cl

CC1C2CCC(C2)C1CC(C)(CC(C)(CC(C)(C)C(=O)OC12CC3CC(CC(C)(C3)C1)C2)C(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)OC1(C)CCCC1

COC(=O)c1c(NC(=O)CCn2c3ccccc3c3nc4ccccc4nc32)sc(C)c1C

Cc1nc2cc(F)ccc2cc1C(=O)N1CCCC2(CCS(=O)(=O)C2)C1

CN1C(=C(C#N)C(=O)CSc2cccc[n+]2[O-])Sc2ccccc21

O=c1cc(OCCO)cn[nH]1

COc1ccc(c2ccc(C(=O)NC(C(=O)NO)C(C)O)cc2)cc1Cl

CCn1c(C)c(CCC(=O)Nc2ccc3ccccc3c2)c(=O)n2nc(c3ccccc3)nc12

CC1(C)C(C(=O)[O-])C1C(=O)NCCSc1ccccc1

NC(=O)CCC1CCCC12OCCO2

O=C(CSCC(O)CO)c1coc2ccccc12

CCNC(NCc1ccccc1)=[NH+]Cc1ccnc(N2CCCC2)c1

Cc1ccc(c2ccc(c3nc(=S)[nH][nH]3)c(=O)[nH]2)cc1

Cc1cc(F)ccc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1

Nc1nc2c(c(=O)[nH]1)n(CCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c[n+]2C1CC(O)C(CO)O1

C=C(C)C(=O)CCC([NH3+])OCCOC([NH3+])CCC(=O)C(=C)C

CCOC(=O)C1CCc2sc(NC(=O)Cc3noc4ccccc34)nc21

CCCN(Cc1ccc(C)cc1)C(=O)c1cc(Br)c(Br)s1

CCC1Oc2cc(C(C)NC(=O)N(C3CC3)C(C)C3CC3)ccc2NC1=O

Cc1ccc(C(=O)c2sccc2Br)cc1N

CC(C)OCCOCCNS(C)(=O)=O

CN=c1scc(c2ccccc2F)n1N=Cc1cccc(O)c1

CC(C)(C)[NH+]1CCN(c2cc3c(cc2N)CC(=O)N3)CC1

Cc1cc(Sc2cc(Cl)ccc2C=O)n(C)n1

CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4C3c3ccccn3)sc2c1

CC[NH2+]Cc1ccc(N(C)C2CCOC2C)c(C)c1

Cc1cc(C(=O)NCCNC(=O)c2ccc(C)c(F)c2)c2c(=O)[nH]n(C)c2n1

CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(NC(=O)CCc3ccccc3)CC2)c1

COCCN1CN(C(=O)NCc2c(C)c3ccccc3n2C)CC1=O

CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C3(F)CC([NH3+])C3)cc2)=NO1

Fc1ccc2c(c1)CC(C[NH2+]C1CCCOC1)O2

O=C(COc1ccccc1)NCC(=O)NNC(=O)c1cc(c2ccccc2Cl)nc2ccccc12

Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(c2cc3c(cc2C(=O)N2Cc4ccccc4CC2C)CN(C(=O)Cc2ccc(C(=O)[O-])cc2)CC3)n1C

COc1cc(C(=O)NC(=S)Nc2ccc3nn(c4cccc5ccccc54)nc3c2)ccc1OCc1ccc(Cl)cc1

COc1ccc(C)c(NC(=O)c2[nH]ncc2N)c1

CC[NH2+]C1c2c(Cl)ccc(Cl)c2SC1C

COc1cccc(c2cc(c3ccccc3)nc(SC(C(=O)Nc3ccc(c4cc(C(=O)[O-])c5ccccc5n4)cc3)c3ccccc3)c2C#N)c1OC

O=C(Nc1ccc(I)cc1)NC1(C(=O)[O-])CCCCCC1

CCNC(=O)COc1ccc(N)cc1Cl

O=C(Nc1ncc[nH]1)c1c(F)cccc1Cl

O=C(Nc1cccc2ccccc12)NC1CC[NH+](Cc2cccc(Cl)c2)CC1

C=CC(=O)OCCCCCCCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C)C5=O

CCOC(=O)CC(c1ccc(OCc2ccc3c(c2)C(=O)CCC3(C)C)cc1)c1[nH+]ccn1C

N#Cc1ccc(OC(F)F)c(F)c1I

CCOC(=O)C1=CC(=C2C=C(C(=O)OCC)OC(C(=O)OCC)=C2)C=C(C(=O)OCC)O1

O=C(NCc1cc(Br)ccc1F)c1cccc(NC(=O)c2ccc(Br)o2)c1

O=c1n2c(nn1c1ccc(F)cc1F)C[NH+](Cc1ccc(F)cc1)CC2

CC(CC(=O)Nc1cccc(Cl)c1C)=NNC(=O)c1cccc(O)c1

COc1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](CC(=O)Nc3ccc(Cl)c(C(=O)Nc4ccccc4)c3)CC2)cc1NC(=O)C1CCCCC1