AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
COc1ccccc1N1C(=O)CC(N(CCc2ccccc2)C(=S)Nc2ccc(Cl)c(Cl)c2)C1=O
Cc1cc(C[NH+](C)Cc2cc(=O)oc3c(C)c(O)ccc23)no1
COC(=O)NC(C(=O)N1CCCC1c1[nH]c(c2ccc(c3ccc(c4c[nH+]c(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)c4c5ccc(o5)c34)c3c2CC2(CCCC2)C3)c[nH+]1)C(C)C
CCOCC(NS(=O)(=O)c1c(N)cc(Cl)cc1Cl)C(C)C
CCOc1cc(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)ccc1OCc1ccccc1
CCCCCCCCCCCCCCCCCCC(C#N)C(=O)[O-]
O=C(CSc1ncnc2c1nnn2Cc1ccccc1)NCc1ccccc1
CCC(CO)NC(=O)C=Cc1cccc(OC(C)C)c1
C=CC(=CC=C(C)C1=CCC(N=CC)C(C=C)=C1)c1nc(C2=CC3C=CC=CC3C=C2)cc(C2=CC=C(n3c4ccccc4c4ccccc43)CC2)n1
C[NH2+]C(Cc1cccs1)c1cc2sccc2s1
COc1ccc(c2c(C)nc(N)c(C#N)c2c2ccc(Br)c(F)c2)cc1
CC(C)Oc1nc(Sc2cc3ccccc3[nH]2)ccc1N
CC(C)CCCC(C)CCCC(C)(O)C#CCC(C)OCc1ccccc1
CC1(C)CC1NS(=O)(=O)c1[nH]ncc1C[NH2+]C1CC1
Cc1nc(c2cccc(NC(=O)CN(C)C3=NS(=O)(=O)c4ccccc43)c2)cs1
CC(CCCC(C)COCc1ccccc1)CCOCc1ccccc1
O=[N+]([O-])Nc1ccnc(I)c1
CC(C)(C)c1cc(Cl)cc(C=O)c1O
COc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccc(C)c(C)c2)cc1
CC[NH+]1CCCC(CNC(=O)c2ccc(C(C)Cl)o2)C1
CCC1(C(=O)N2CC[NH+]3CCCC3C2)CCC1
C[NH2+]C(C)CN1CCCC1=O
COc1ccc(c2nc(SCc3nc(c4ccc(C)cc4)no3)n[nH]2)cc1
CC=CC(F)=C(CC)c1csc(C)n1
C=CCn1c(=O)[nH]c2ccccc2c1=S
CC[NH2+]C(c1ccc(OC)c(Cl)c1)c1cccc(F)c1Cl
CCC(C)NC(NC1CCCCC1)=[NH+]CC(=O)N(C)C
Cc1ccc(S(=O)(=O)Nc2cncc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1
Cc1nc(Cl)sc1S(=O)(=O)Nc1cc(Cl)ccn1
Cc1ccc(Cc2nn3c(=O)c(=Cc4ccc(c5cccc([N+](=O)[O-])c5)o4)sc3nc2=O)cc1
CCC1CCN(c2cccc(SC)c2C[NH3+])CC1
COc1cc2c(Nc3c(Cl)ccc4occc34)ncnc2cc1OCCC[NH+]1CCOCC1
Oc1cccc(c2nc3ccsc3c(c3ccnc(Cl)c3)n2)c1
[C-]#[N+]c1cc(Cl)cc(Oc2c(Br)ccc(Cc3nn(C(=O)OC(C)C)c4nnccc34)c2F)c1
[NH3+]C1C=C(c2ccc(Cl)s2)CCCC1
C[NH2+]C1CCC(N(C)C(=O)c2ccncc2O)CC1
C[NH2+]C1CCCCCC1Sc1ncns1
CCCC1SC(Nc2ccc(C(=O)[O-])cc2)=[NH+]C1=O
CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)C6CC(C(=O)[O-])C6(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(CC[NH2+]CC2(NC(=O)c3ccc(Cl)cc3)CCC2)CC1=O
COc1ccc(C2(OC)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(OC)c2)cc1
O=C([O-])CCCC(=O)N1CC2CC(C1)c1ccc(NC(=O)Nc3ccccc3)c(=O)n1C2
CCc1cccc(CC)c1NC(=O)c1cnc(NC2CCCCC2)nc1
CCC(CC)=C(CC)CC=CCCl
COc1ccc(CCC(C)=NNC(=O)c2cc(OC)cc(OC)c2)cc1
COC(=O)C(C(C)C)n1cncc1C1(C)CC[NH2+]C1
C=CC(=O)NC1CC(NC(=O)C2CCC2)C1
COc1ccc(C(CC2OCCc3ccc(C)cc32)N2CC[NH2+]CC2)cc1
CCC(CO)(CO)NC(=O)c1ccccc1N
CNn1cc(OC(=O)[O-])c(=O)c2cc(F)c3c(c21)OCC1CCCN31
CCN(CC)S(=O)(=O)c1cccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1
COc1ccc(NC(=O)C2(C)CC[NH+](C)C2)cc1OC
O=S(=O)(NCc1ccc(Cl)cc1)c1ccc2nc[nH]c2c1
O=C(NCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
CCCC(=O)c1ccn(Cc2cccc(Cl)c2Cl)c1
CC1CCn2nc(c3cccc(Cl)c3)nc2N1
CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CCC([NH+]1CCC(C)CC1)C2
C[NH+]1CCCN(C(=O)c2cnc(c3ccccc3)nc2c2ccncc2)CC1
C=CC(CC=C(C)[NH+]1CCOCC1)c1cc2c(C(C=C)CC=C(CC#N)OC3CCN(C(=O)CC#N)C3)ncnc2[nH]1
COc1cccc(OCCCn2cnc3ccccc32)c1
CCCC1CC[NH+](CC(O)c2ccccc2C)CC1
COc1cc(COC(=O)c2cc(C(C)=O)c[nH]2)ccc1OC(F)F
CCc1nc2ccccc2c(C)c1C(=O)OCC(=O)NCCSc1ccccc1
COc1ccc(c2cc(CCCCCCNF)c3c(n2)=CCCC=3)cc1
CC[NH2+]C(c1ccc(OC)cc1)c1ccc(F)cc1Cl
Cc1ccccc1c1cnnc(NCC(C)c2ccccc2)n1
N#Cc1ccccc1C(c1[nH]cc[nH+]1)C1CCCCCC1
Cc1ccc(c2ncc(C(=O)[O-])c(=O)[nH]2)c(C)c1
CCC([NH2+]C(C)CN1CCCCC1)c1ccc(F)cc1
CC(C(=O)N1CCC(c2[nH+]ccn2C)C1)N1C(=O)C2CCCCC2C1=O
CCC1(C([NH3+])C2=CCCCCCC2)CCCC1
CN1C(=O)C(CC(=O)Nc2ccccc2Br)SC1=[NH+]c1nccs1
COc1ccc(NCC(=O)NCCC[NH+](C)C)cc1Cl
COc1cc(N)cc(N2CCC(C(C)C)C2)c1
COc1ccc2c(c1)c(CNS(=O)(=O)c1cccc([N+](=O)[O-])c1)cn2C
CC[NH+]1C2Cc3c4ccc(C(=O)N5CCCCC5)cc4nn3C2C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12
CC12CCC3c4ccc(O)cc4CCC3C1CCO2
COc1ccc(NC(=O)c2cc3c(=O)n(Cc4ccco4)ccc3nc2C)c(OC)c1
CC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)CC1
CC1(C)CC([NH3+])CC(C)(C)N1C(=O)c1c[nH]c(=O)cn1
COc1cc(OC)c(c2nc(C(=O)[O-])c(C)s2)cc1OC
CCCCCNC(=O)c1c(NC)nc(CCCCC)nc1SC
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)NCc1ccccc1
CC(C)[NH+](CCc1ccsc1)CC(=O)[O-]
Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ccc4nccnc4c3)CC2)c1=O
O=C(NC1CCOC2(CCOC2)C1)N1CCCC1c1ccncc1
C=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OCC(COCCC(CC)OC(=O)CCCCCCCCCCC)NC(=O)CNC(C)=O)OCC(COCCC(CC)OC(=O)CCCCCCCCCCC)NC(=O)CNC(C)=O
CC([NH2+]CCC[NH+](C)C1CCCCC1)c1nccn1C
COc1ccc2c(c1)CC(C[NH3+])NC2=O
CCCOc1ccc(C(=O)N2CCN=Cc3cc([N+](=O)[O-])ccc32)cc1
C[NH+](C)C1CC2C(=O)N3CCCCC3C(=O)N2C1
O=C(ONc1ccc(N=NS(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)cc1
Cc1nc(SCC(=O)Nc2cc(C)on2)c2c(=O)n(C)c(=O)n(C)c2n1
Cc1cc(C[NH2+]Cc2ccco2)ccn1
C[NH2+]CCCS(=O)(=O)Nc1cnn(CCOC)c1
CCC(C)CC(=O)NCCCCl
COc1ccc(c2nc3ccc(C(=O)OCC(=O)Nc4ccccn4)cc3[nH]2)cc1
CC1(c2cc(NC(=O)C3CC(F)(F)C3)ccc2F)C[NH2+]CC(N)O1
CCCCC(CC)CC1(C[NH3+])Cc2ccccc2C1
c1ccc(C[NH+](CCCCC[NH2+]Cc2c3ccccc3nc3ccccc23)Cc2cccc3ccccc23)nc1
Cc1ccc2c(C)c(CCC(=O)Nc3cc(Cl)ccc3Cl)c(=O)oc2c1

COc1ccccc1N1C(=O)CC(N(CCc2ccccc2)C(=S)Nc2ccc(Cl)c(Cl)c2)C1=O

Cc1cc(C[NH+](C)Cc2cc(=O)oc3c(C)c(O)ccc23)no1

COC(=O)NC(C(=O)N1CCCC1c1[nH]c(c2ccc(c3ccc(c4c[nH+]c(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)c4c5ccc(o5)c34)c3c2CC2(CCCC2)C3)c[nH+]1)C(C)C

CCOCC(NS(=O)(=O)c1c(N)cc(Cl)cc1Cl)C(C)C

CCOc1cc(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)ccc1OCc1ccccc1

CCCCCCCCCCCCCCCCCCC(C#N)C(=O)[O-]

O=C(CSc1ncnc2c1nnn2Cc1ccccc1)NCc1ccccc1

CCC(CO)NC(=O)C=Cc1cccc(OC(C)C)c1

C=CC(=CC=C(C)C1=CCC(N=CC)C(C=C)=C1)c1nc(C2=CC3C=CC=CC3C=C2)cc(C2=CC=C(n3c4ccccc4c4ccccc43)CC2)n1

C[NH2+]C(Cc1cccs1)c1cc2sccc2s1

COc1ccc(c2c(C)nc(N)c(C#N)c2c2ccc(Br)c(F)c2)cc1

CC(C)Oc1nc(Sc2cc3ccccc3[nH]2)ccc1N

CC(C)CCCC(C)CCCC(C)(O)C#CCC(C)OCc1ccccc1

CC1(C)CC1NS(=O)(=O)c1[nH]ncc1C[NH2+]C1CC1

Cc1nc(c2cccc(NC(=O)CN(C)C3=NS(=O)(=O)c4ccccc43)c2)cs1

CC(CCCC(C)COCc1ccccc1)CCOCc1ccccc1

O=[N+]([O-])Nc1ccnc(I)c1

CC(C)(C)c1cc(Cl)cc(C=O)c1O

COc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccc(C)c(C)c2)cc1

CC[NH+]1CCCC(CNC(=O)c2ccc(C(C)Cl)o2)C1

CCC1(C(=O)N2CC[NH+]3CCCC3C2)CCC1

C[NH2+]C(C)CN1CCCC1=O

COc1ccc(c2nc(SCc3nc(c4ccc(C)cc4)no3)n[nH]2)cc1

CC=CC(F)=C(CC)c1csc(C)n1

C=CCn1c(=O)[nH]c2ccccc2c1=S

CC[NH2+]C(c1ccc(OC)c(Cl)c1)c1cccc(F)c1Cl

CCC(C)NC(NC1CCCCC1)=[NH+]CC(=O)N(C)C

Cc1ccc(S(=O)(=O)Nc2cncc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1

Cc1nc(Cl)sc1S(=O)(=O)Nc1cc(Cl)ccn1

Cc1ccc(Cc2nn3c(=O)c(=Cc4ccc(c5cccc([N+](=O)[O-])c5)o4)sc3nc2=O)cc1

CCC1CCN(c2cccc(SC)c2C[NH3+])CC1

COc1cc2c(Nc3c(Cl)ccc4occc34)ncnc2cc1OCCC[NH+]1CCOCC1

Oc1cccc(c2nc3ccsc3c(c3ccnc(Cl)c3)n2)c1

[C-]#[N+]c1cc(Cl)cc(Oc2c(Br)ccc(Cc3nn(C(=O)OC(C)C)c4nnccc34)c2F)c1

[NH3+]C1C=C(c2ccc(Cl)s2)CCCC1

C[NH2+]C1CCC(N(C)C(=O)c2ccncc2O)CC1

C[NH2+]C1CCCCCC1Sc1ncns1

CCCC1SC(Nc2ccc(C(=O)[O-])cc2)=[NH+]C1=O

CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)C6CC(C(=O)[O-])C6(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(CC[NH2+]CC2(NC(=O)c3ccc(Cl)cc3)CCC2)CC1=O

COc1ccc(C2(OC)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(OC)c2)cc1

O=C([O-])CCCC(=O)N1CC2CC(C1)c1ccc(NC(=O)Nc3ccccc3)c(=O)n1C2

CCc1cccc(CC)c1NC(=O)c1cnc(NC2CCCCC2)nc1

CCC(CC)=C(CC)CC=CCCl

COc1ccc(CCC(C)=NNC(=O)c2cc(OC)cc(OC)c2)cc1

COC(=O)C(C(C)C)n1cncc1C1(C)CC[NH2+]C1

C=CC(=O)NC1CC(NC(=O)C2CCC2)C1

COc1ccc(C(CC2OCCc3ccc(C)cc32)N2CC[NH2+]CC2)cc1

CCC(CO)(CO)NC(=O)c1ccccc1N

CNn1cc(OC(=O)[O-])c(=O)c2cc(F)c3c(c21)OCC1CCCN31

CCN(CC)S(=O)(=O)c1cccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1

COc1ccc(NC(=O)C2(C)CC[NH+](C)C2)cc1OC

O=S(=O)(NCc1ccc(Cl)cc1)c1ccc2nc[nH]c2c1

O=C(NCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl

CCCC(=O)c1ccn(Cc2cccc(Cl)c2Cl)c1

CC1CCn2nc(c3cccc(Cl)c3)nc2N1

CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CCC([NH+]1CCC(C)CC1)C2

C[NH+]1CCCN(C(=O)c2cnc(c3ccccc3)nc2c2ccncc2)CC1

C=CC(CC=C(C)[NH+]1CCOCC1)c1cc2c(C(C=C)CC=C(CC#N)OC3CCN(C(=O)CC#N)C3)ncnc2[nH]1

COc1cccc(OCCCn2cnc3ccccc32)c1

CCCC1CC[NH+](CC(O)c2ccccc2C)CC1

COc1cc(COC(=O)c2cc(C(C)=O)c[nH]2)ccc1OC(F)F

CCc1nc2ccccc2c(C)c1C(=O)OCC(=O)NCCSc1ccccc1

COc1ccc(c2cc(CCCCCCNF)c3c(n2)=CCCC=3)cc1

CC[NH2+]C(c1ccc(OC)cc1)c1ccc(F)cc1Cl

Cc1ccccc1c1cnnc(NCC(C)c2ccccc2)n1

N#Cc1ccccc1C(c1[nH]cc[nH+]1)C1CCCCCC1

Cc1ccc(c2ncc(C(=O)[O-])c(=O)[nH]2)c(C)c1

CCC([NH2+]C(C)CN1CCCCC1)c1ccc(F)cc1

CC(C(=O)N1CCC(c2[nH+]ccn2C)C1)N1C(=O)C2CCCCC2C1=O

CCC1(C([NH3+])C2=CCCCCCC2)CCCC1

CN1C(=O)C(CC(=O)Nc2ccccc2Br)SC1=[NH+]c1nccs1

COc1ccc(NCC(=O)NCCC[NH+](C)C)cc1Cl

COc1cc(N)cc(N2CCC(C(C)C)C2)c1

COc1ccc2c(c1)c(CNS(=O)(=O)c1cccc([N+](=O)[O-])c1)cn2C

CC[NH+]1C2Cc3c4ccc(C(=O)N5CCCCC5)cc4nn3C2C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12

CC12CCC3c4ccc(O)cc4CCC3C1CCO2

COc1ccc(NC(=O)c2cc3c(=O)n(Cc4ccco4)ccc3nc2C)c(OC)c1

CC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)CC1

CC1(C)CC([NH3+])CC(C)(C)N1C(=O)c1c[nH]c(=O)cn1

COc1cc(OC)c(c2nc(C(=O)[O-])c(C)s2)cc1OC

CCCCCNC(=O)c1c(NC)nc(CCCCC)nc1SC

CN(Cc1ccc(N2CCOCC2)cc1)C(=O)NCc1ccccc1

CC(C)[NH+](CCc1ccsc1)CC(=O)[O-]

Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ccc4nccnc4c3)CC2)c1=O

O=C(NC1CCOC2(CCOC2)C1)N1CCCC1c1ccncc1

C=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OCC(COCCC(CC)OC(=O)CCCCCCCCCCC)NC(=O)CNC(C)=O)OCC(COCCC(CC)OC(=O)CCCCCCCCCCC)NC(=O)CNC(C)=O

CC([NH2+]CCC[NH+](C)C1CCCCC1)c1nccn1C

COc1ccc2c(c1)CC(C[NH3+])NC2=O

CCCOc1ccc(C(=O)N2CCN=Cc3cc([N+](=O)[O-])ccc32)cc1

C[NH+](C)C1CC2C(=O)N3CCCCC3C(=O)N2C1

O=C(ONc1ccc(N=NS(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)cc1

Cc1nc(SCC(=O)Nc2cc(C)on2)c2c(=O)n(C)c(=O)n(C)c2n1

Cc1cc(C[NH2+]Cc2ccco2)ccn1

C[NH2+]CCCS(=O)(=O)Nc1cnn(CCOC)c1

CCC(C)CC(=O)NCCCCl

COc1ccc(c2nc3ccc(C(=O)OCC(=O)Nc4ccccn4)cc3[nH]2)cc1

CC1(c2cc(NC(=O)C3CC(F)(F)C3)ccc2F)C[NH2+]CC(N)O1

CCCCC(CC)CC1(C[NH3+])Cc2ccccc2C1

c1ccc(C[NH+](CCCCC[NH2+]Cc2c3ccccc3nc3ccccc23)Cc2cccc3ccccc23)nc1

Cc1ccc2c(C)c(CCC(=O)Nc3cc(Cl)ccc3Cl)c(=O)oc2c1