AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
C[NH+](C)CCNC(=O)C1CC1C(=O)NCCc1cccc(Cl)c1
CCCOc1c(Br)cc(NC)cc1C(C)C
Cc1ccccc1NC(=O)c1cccc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C(=O)Nc3cccc(C(=O)N4CCCC4)c3C)C(C)C)CC2)c1C
O=C1CSC(=CC(=O)c2cccc(Cl)c2)N1
O=C(c1csc(Br)c1)N1CCCC1c1cccc(Cl)c1
COc1ccc(c2oc(N3CCCS3(=O)=O)c(OC(C)=O)c2O)c(OC)c1
Cc1nn(c2c(N)c(C(C)C)nn2C)cc1Cl
CC(Cc1ccco1)Nc1cc(F)c(Br)cc1[N+](=O)[O-]
CC(C)CCN1CCOC1=O
CSC(=Nc1cc(Cl)c(c2ccc(S(=O)(=O)N3CCCC3C(=O)OC(C)(C)C)cc2)c(C(F)(F)F)c1)NC#N
CCCNc1nc2c(Cl)cccc2cc1C(C)(C)C
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C(NC(=O)c2ccccc2F)C(C)C)CC1
COCCn1c(C(C)c2nc3ccc(C(=O)NCCOc4ccccc4C(=O)[O-])cc3n2C)nc2ccccc21
CC(O)c1cn(C2CCCN(c3ccc(C#N)cc3)C2=O)nn1
CC1(C(=O)c2ccc(Cl)cc2)CCCC1
c1csc(C2=NCC[NH2+]C2)c1
CC1=C(c2cc(Nc3cc(NCC[NH+]4CCCC4)ncn3)c3cccnc3n2)CC(C)O1
CC([NH3+])c1ccc(Oc2cccc(C#N)c2)c(Br)c1
C[NH+]=C(C[N+](=O)[O-])NCCSCc1ccc(C[NH+]2CCCC2)s1
CC1OCc2sc(N)c(C(=O)Nc3ccc(Cl)cc3)c21
Cc1c([O-])n(c2ccc(SC(F)(F)F)cc2)c(=O)n1Cc1ccnc(C(=O)N(C)c2ccccc2)c1
Cc1cc(NC(=O)Nc2cccc(Cl)c2)ccc1[N+](=O)[O-]
CC1(C)COB(c2ccc(Cl)c(c3cccnc3)c2)OC1
Cc1cc(C(=O)c2c(F)cccc2F)ccc1Br
OCCC1CCCC[NH+]1CCC1OCCCO1
COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)NCCOC2OC(CO)C(O)C(O)C2NC(C)=O)c(C)c1C
O=C(Nc1ccc(CCc2nc3ccccc3[nH]2)cc1)c1cc(c2ccccc2)nc2ccccc12
CC[NH2+]CC(Cc1cc(F)cc(Br)c1)c1cccc(C)c1
CCCOc1cc(C)c(c2nc(SC)sc2CC)cc1C
CC(C)CC[NH2+]CC1C(C)(C)C1(C)C
COP(=S)(OC)SN1CCCCCC1
CCOC(=O)Oc1cccc(C=O)c1
CCc1ccc(C(CN2CCCCCCC2)[NH2+]C)cc1
Cc1cccc(C(C)([NH3+])CCc2ccc3c(c2)CCO3)c1
C[N+]1(CCOc2ccc3c(c2)oc2cc(Br)ccc23)CCCCC1
CNC(=O)C1COCCN1C(=O)Nc1ccc(N)cc1
Cc1ccc(N2C(=O)CC2c2nc3ccccc3c(=O)n2C)cc1
Cc1ccc(C(=O)Nc2cccc(F)c2)cc1NC(=O)C[NH+]1CCC(C(=O)NC(C(=O)Nc2ccc(C(=O)Nc3cccc(F)c3)cc2C)C(C)C)CC1
C=C(NC(C)(C)CSc1cccnc1C(C)C)C(F)(F)F
COc1ccccc1NC(=O)Cc1noc(C2CCOCC2)n1
O=C(Nc1nc2ccccc2nc1N1CCCC1)c1cc2ccccc2o1
C#CCNC(=O)C[NH+]1CCCC1CO
CCCn1nccc1C(O)C1CN(C)CCC[NH+]1C
NNc1ccnc(C2Cc3ccccc3O2)n1
CCSCCC(=O)Nc1ccc(C)c(NS(=O)(=O)c2ccccc2)c1
CC(C)(C)OC(=O)N1CC(CCN2CCCC2=O)c2ccccc21
OCc1ccc2sc(Br)cc2c1C(F)(F)F
COCCN1CC(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)CCC1=O
Cc1cc(OC(=O)c2ccccc2)cc2c1C(=O)C(=Cc1cccc([N+](=O)[O-])c1)O2
Cn1ccnc1C(=O)c1ccc(NCc2ccnc3ccnn23)c([N+](=O)[O-])c1
CN(C)C(=O)CC[NH2+]Cc1ccc([N+](=O)[O-])cc1Cl
CCN(C)C=[NH+]c1cc(C)c(C(=O)CN(C)c2cccc(F)c2Cl)cc1C
Cc1ccc(C(F)(F)F)cc1Sc1ccccc1
CC(C(=O)NCc1ccccc1)[NH+]1CCC(OCCCO)CC1
CC(CC(NC(=O)CCC(=O)[O-])c1ccc(c2ccccc2)cc1)C(=O)[O-]
COc1cc2c(cc1OC)C(c1ccccc1)[NH+](CC1CC[NH2+]CC1)CC2
COCC(C)n1c(C)cc(C(=O)CSc2nnc3sc4ccccc4n23)c1C
CCn1cncc1CNc1ccc(n2nccn2)cc1
CC(NC=O)C(=O)NC(Cc1ccc(Br)cc1)C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CS(=O)(=O)[O-])C(=O)NC1C(=O)N(C)C(CCC(N)=O)C(=O)NC(Cc2ccccc2)C(=O)NC(C(C)O)C(=O)NC(CC(N)=O)C(=O)NCC(=O)CC1C)C(C)(C)C)C(C)C
CC1(C)c2ccccc2-c2ccc(c3ccc(c4nnc(c5ccc(c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5)o4)cc3)cc21
Cc1ccc(c2cc(=O)oc3c4c(ccc32)OCN(c2ccc(Cl)cc2)C4)cc1
Cc1cn(C(C)C)c(NCCC2CC[NH+](C)CC2)[nH+]1
[NH3+]CC=Cc1cccc(OC2CCCC2)c1
Cc1sc(NC(=O)C[NH+]2CCC(O)C(C)C2)c(C#N)c1C
CCNC(NCCNS(=O)(=O)c1cccc(Cl)c1)=[NH+]CC1CCCO1
C=C(Cl)C(=O)Nc1cc(Nc2nccc(c3c(C)n(C)c4ccccc34)n2)c(OC)cc1CCC[NH+](C)C
CCCn1c(CC)nc2c(N)nc3cc(N4CC(CNC(C)=O)OC4=O)ccc3c21
NC(=O)c1ccsc1NC(=O)CN1CCCc2cccc(F)c21
CC(=O)N1CCCN(C(=O)C(C)C2C[NH2+]C2)CC1
CC(C[NH2+]Cc1coc2ccccc12)c1ccccc1
COc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)nc12
CCCC1CCC(C[NH3+])C(CCCOc2ccccc2)C1
C[NH+](C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c([O-])ccc(C#CCCCC#N)c4CC3(C)CC12C
CCCc1nnc(SCc2ccc(Br)cc2)n1N=Cc1cc(OC)c(OCC)c(OC)c1
O=C([O-])OC1=C(n2cnc3ncccc32)SC2C(CO)C(=O)N12
COCCCC[NH2+]CC1CCCCO1
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccccn1
CCCCCCCC[NH+](CCCCCCCC)CC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)CCCCC(=O)Nc3ccccc3N)cc2)O1
CC(C(=O)NC(C(=O)[O-])C(C)(C)C)n1cncn1
Cc1ccc2c(c1C)N(CCc1[nH+]ccn1C)C(=O)C2=O
CN1C(=O)C(=Cc2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C(=O)NC1=S
N#Cc1c(F)cccc1NC(=O)c1cc(Cl)nc(Cl)c1
O=C1CCCCCC1C[NH+](CC1CC1)C1CC1
CC(=O)c1ccc(Oc2cnc(Oc3ccc(OC4CCCC4)cc3)s2)cc1
CC1CCc2ccccc2N1CCC(=O)NC1CCC(C(=O)N2CCCCC2)C1
COCC(C)C(CO)c1cccc(Br)c1
CC(C)O[Si](OC(C)C)(OC(C)C)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CC(C)(C)[Si](C)(C)OC(CCC(=O)N1C(=O)OCC1Cc1ccccc1)CN=[N+]=[N-]
c1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc(c3cc(c4ccc5oc6ccccc6c5c4)cc(c4ccc5sc6ccccc6c5c4)c3)c2)cc1
CCCCCCOc1ccc(C)c2c1C(=O)c1c(C)c(C)cc(C)c1C2=O
CCN(Cc1ccncc1)C(N)=[NH+]C(C)(C)C
CCC(C)c1ccc2oc(NC(=O)N3CCN(c4ncccc4Cl)CC3)nc2c1
CC([NH3+])Cc1cc(F)c(n2ccc(C3CC3)n2)c(F)c1
[NH3+]C1CC(=O)N(c2ccc(Cl)cc2)C1=O
C[NH2+]CCc1cn(Cc2ccccc2)c2ccccc12
CCC(C)C(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1nnc(c2cccc(C)c2)s1
CCC1CN(C(=O)C2CC2)CCC1CC(=O)NC(CO)CC(C)C
CCCN1CCCN(c2ccc(C(=O)NC3CC3)cc2[N+](=O)[O-])CC1=O
[NH3+]CCc1ccc(C(=O)Nc2cccc(F)n2)cc1
CCOC(=O)C(=O)c1cc([N+](=O)[O-])c(OCC)cc1OCC

C[NH+](C)CCNC(=O)C1CC1C(=O)NCCc1cccc(Cl)c1

CCCOc1c(Br)cc(NC)cc1C(C)C

Cc1ccccc1NC(=O)c1cccc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C(=O)Nc3cccc(C(=O)N4CCCC4)c3C)C(C)C)CC2)c1C

O=C1CSC(=CC(=O)c2cccc(Cl)c2)N1

O=C(c1csc(Br)c1)N1CCCC1c1cccc(Cl)c1

COc1ccc(c2oc(N3CCCS3(=O)=O)c(OC(C)=O)c2O)c(OC)c1

Cc1nn(c2c(N)c(C(C)C)nn2C)cc1Cl

CC(Cc1ccco1)Nc1cc(F)c(Br)cc1[N+](=O)[O-]

CC(C)CCN1CCOC1=O

CSC(=Nc1cc(Cl)c(c2ccc(S(=O)(=O)N3CCCC3C(=O)OC(C)(C)C)cc2)c(C(F)(F)F)c1)NC#N

CCCNc1nc2c(Cl)cccc2cc1C(C)(C)C

Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C(NC(=O)c2ccccc2F)C(C)C)CC1

COCCn1c(C(C)c2nc3ccc(C(=O)NCCOc4ccccc4C(=O)[O-])cc3n2C)nc2ccccc21

CC(O)c1cn(C2CCCN(c3ccc(C#N)cc3)C2=O)nn1

CC1(C(=O)c2ccc(Cl)cc2)CCCC1

c1csc(C2=NCC[NH2+]C2)c1

CC1=C(c2cc(Nc3cc(NCC[NH+]4CCCC4)ncn3)c3cccnc3n2)CC(C)O1

CC([NH3+])c1ccc(Oc2cccc(C#N)c2)c(Br)c1

C[NH+]=C(C[N+](=O)[O-])NCCSCc1ccc(C[NH+]2CCCC2)s1

CC1OCc2sc(N)c(C(=O)Nc3ccc(Cl)cc3)c21

Cc1c([O-])n(c2ccc(SC(F)(F)F)cc2)c(=O)n1Cc1ccnc(C(=O)N(C)c2ccccc2)c1

Cc1cc(NC(=O)Nc2cccc(Cl)c2)ccc1[N+](=O)[O-]

CC1(C)COB(c2ccc(Cl)c(c3cccnc3)c2)OC1

Cc1cc(C(=O)c2c(F)cccc2F)ccc1Br

OCCC1CCCC[NH+]1CCC1OCCCO1

COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)NCCOC2OC(CO)C(O)C(O)C2NC(C)=O)c(C)c1C

O=C(Nc1ccc(CCc2nc3ccccc3[nH]2)cc1)c1cc(c2ccccc2)nc2ccccc12

CC[NH2+]CC(Cc1cc(F)cc(Br)c1)c1cccc(C)c1

CCCOc1cc(C)c(c2nc(SC)sc2CC)cc1C

CC(C)CC[NH2+]CC1C(C)(C)C1(C)C

COP(=S)(OC)SN1CCCCCC1

CCOC(=O)Oc1cccc(C=O)c1

CCc1ccc(C(CN2CCCCCCC2)[NH2+]C)cc1

Cc1cccc(C(C)([NH3+])CCc2ccc3c(c2)CCO3)c1

C[N+]1(CCOc2ccc3c(c2)oc2cc(Br)ccc23)CCCCC1

CNC(=O)C1COCCN1C(=O)Nc1ccc(N)cc1

Cc1ccc(N2C(=O)CC2c2nc3ccccc3c(=O)n2C)cc1

Cc1ccc(C(=O)Nc2cccc(F)c2)cc1NC(=O)C[NH+]1CCC(C(=O)NC(C(=O)Nc2ccc(C(=O)Nc3cccc(F)c3)cc2C)C(C)C)CC1

C=C(NC(C)(C)CSc1cccnc1C(C)C)C(F)(F)F

COc1ccccc1NC(=O)Cc1noc(C2CCOCC2)n1

O=C(Nc1nc2ccccc2nc1N1CCCC1)c1cc2ccccc2o1

C#CCNC(=O)C[NH+]1CCCC1CO

CCCn1nccc1C(O)C1CN(C)CCC[NH+]1C

NNc1ccnc(C2Cc3ccccc3O2)n1

CCSCCC(=O)Nc1ccc(C)c(NS(=O)(=O)c2ccccc2)c1

CC(C)(C)OC(=O)N1CC(CCN2CCCC2=O)c2ccccc21

OCc1ccc2sc(Br)cc2c1C(F)(F)F

COCCN1CC(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)CCC1=O

Cc1cc(OC(=O)c2ccccc2)cc2c1C(=O)C(=Cc1cccc([N+](=O)[O-])c1)O2

Cn1ccnc1C(=O)c1ccc(NCc2ccnc3ccnn23)c([N+](=O)[O-])c1

CN(C)C(=O)CC[NH2+]Cc1ccc([N+](=O)[O-])cc1Cl

CCN(C)C=[NH+]c1cc(C)c(C(=O)CN(C)c2cccc(F)c2Cl)cc1C

Cc1ccc(C(F)(F)F)cc1Sc1ccccc1

CC(C(=O)NCc1ccccc1)[NH+]1CCC(OCCCO)CC1

CC(CC(NC(=O)CCC(=O)[O-])c1ccc(c2ccccc2)cc1)C(=O)[O-]

COc1cc2c(cc1OC)C(c1ccccc1)[NH+](CC1CC[NH2+]CC1)CC2

COCC(C)n1c(C)cc(C(=O)CSc2nnc3sc4ccccc4n23)c1C

CCn1cncc1CNc1ccc(n2nccn2)cc1

CC(NC=O)C(=O)NC(Cc1ccc(Br)cc1)C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CS(=O)(=O)[O-])C(=O)NC1C(=O)N(C)C(CCC(N)=O)C(=O)NC(Cc2ccccc2)C(=O)NC(C(C)O)C(=O)NC(CC(N)=O)C(=O)NCC(=O)CC1C)C(C)(C)C)C(C)C

CC1(C)c2ccccc2-c2ccc(c3ccc(c4nnc(c5ccc(c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5)o4)cc3)cc21

Cc1ccc(c2cc(=O)oc3c4c(ccc32)OCN(c2ccc(Cl)cc2)C4)cc1

Cc1cn(C(C)C)c(NCCC2CC[NH+](C)CC2)[nH+]1

[NH3+]CC=Cc1cccc(OC2CCCC2)c1

Cc1sc(NC(=O)C[NH+]2CCC(O)C(C)C2)c(C#N)c1C

CCNC(NCCNS(=O)(=O)c1cccc(Cl)c1)=[NH+]CC1CCCO1

C=C(Cl)C(=O)Nc1cc(Nc2nccc(c3c(C)n(C)c4ccccc34)n2)c(OC)cc1CCC[NH+](C)C

CCCn1c(CC)nc2c(N)nc3cc(N4CC(CNC(C)=O)OC4=O)ccc3c21

NC(=O)c1ccsc1NC(=O)CN1CCCc2cccc(F)c21

CC(=O)N1CCCN(C(=O)C(C)C2C[NH2+]C2)CC1

CC(C[NH2+]Cc1coc2ccccc12)c1ccccc1

COc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)nc12

CCCC1CCC(C[NH3+])C(CCCOc2ccccc2)C1

C[NH+](C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c([O-])ccc(C#CCCCC#N)c4CC3(C)CC12C

CCCc1nnc(SCc2ccc(Br)cc2)n1N=Cc1cc(OC)c(OCC)c(OC)c1

O=C([O-])OC1=C(n2cnc3ncccc32)SC2C(CO)C(=O)N12

COCCCC[NH2+]CC1CCCCO1

CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccccn1

CCCCCCCC[NH+](CCCCCCCC)CC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)CCCCC(=O)Nc3ccccc3N)cc2)O1

CC(C(=O)NC(C(=O)[O-])C(C)(C)C)n1cncn1

Cc1ccc2c(c1C)N(CCc1[nH+]ccn1C)C(=O)C2=O

CN1C(=O)C(=Cc2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C(=O)NC1=S

N#Cc1c(F)cccc1NC(=O)c1cc(Cl)nc(Cl)c1

O=C1CCCCCC1C[NH+](CC1CC1)C1CC1

CC(=O)c1ccc(Oc2cnc(Oc3ccc(OC4CCCC4)cc3)s2)cc1

CC1CCc2ccccc2N1CCC(=O)NC1CCC(C(=O)N2CCCCC2)C1

COCC(C)C(CO)c1cccc(Br)c1

CC(C)O[Si](OC(C)C)(OC(C)C)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

CC(C)(C)[Si](C)(C)OC(CCC(=O)N1C(=O)OCC1Cc1ccccc1)CN=[N+]=[N-]

c1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc(c3cc(c4ccc5oc6ccccc6c5c4)cc(c4ccc5sc6ccccc6c5c4)c3)c2)cc1

CCCCCCOc1ccc(C)c2c1C(=O)c1c(C)c(C)cc(C)c1C2=O

CCN(Cc1ccncc1)C(N)=[NH+]C(C)(C)C

CCC(C)c1ccc2oc(NC(=O)N3CCN(c4ncccc4Cl)CC3)nc2c1

CC([NH3+])Cc1cc(F)c(n2ccc(C3CC3)n2)c(F)c1

[NH3+]C1CC(=O)N(c2ccc(Cl)cc2)C1=O

C[NH2+]CCc1cn(Cc2ccccc2)c2ccccc12

CCC(C)C(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1nnc(c2cccc(C)c2)s1

CCC1CN(C(=O)C2CC2)CCC1CC(=O)NC(CO)CC(C)C

CCCN1CCCN(c2ccc(C(=O)NC3CC3)cc2[N+](=O)[O-])CC1=O

[NH3+]CCc1ccc(C(=O)Nc2cccc(F)n2)cc1

CCOC(=O)C(=O)c1cc([N+](=O)[O-])c(OCC)cc1OCC