AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
O=C(CCCOc1cccc2ccccc12)N1CC[NH+](CC(=O)N2CCCCC2)CC1
Cc1nnc(CC(C)(C)[NH3+])n1C1CC1
Cc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+]1CCC(C(=O)NCCCOC(C)C)CC1
CCC(C)(C=CC1=CCC(C)(C)c2ccc(C=Cc3ccc(C(=O)OC)cc3)cc21)CC
COc1cccc(C[NH2+]C(C)C(=O)N2CCOCC2)n1
BrCCc1cc(Br)c2c(c1)CCO2
C[Si](C)(C)OC1C2CNC(=S)NCC3OC(OC4OC(CNC(=S)NCC5OC(OC(O2)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C
CC(C)C1C[NH2+]CCC1c1ccc(c2ccccc2)cc1
Cc1ccc(C(=O)NCC(O)c2ccccc2)n1C
Fc1ccc(Cl)c(C[NH2+]CCCBr)c1
CCc1cc2c(COC(=O)CN3CCCCCC3=O)cc(=O)oc2cc1O
CCN(CC(F)(F)F)c1nccc(C#N)c1N
CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C(=O)NC(C)c1ccc(F)cc1
CCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)c(C)c2)C1c1ccccc1F
CCN(C(=O)[O-])c1ccc(C=Cc2ccnc3ccccc23)cc1
Cc1csc(CSCCCCl)n1
CCN=c1scc(c2cccc(Br)c2)n1N=Cc1ccc(C#N)cc1
[NH3+]C1(c2nn[n-]n2)CCSCC1
CCCCOc1ccc(c2cc(OCc3ccc(C(=O)NCCC(=O)[O-])cc3)cc(c3ccc(OC(F)(F)F)cc3)c2)cc1
Nc1nccc(c2ccc(C(=O)Nc3nc4c(Cl)cc(C(F)(F)F)cc4s3)s2)n1
CCC(C)C(=O)Nc1cc(NC(=O)C(C)NC(=O)C2CC[NH+](CC(=O)Nc3ccccc3C(=O)N3CCCC(C)C3)CC2)ccc1OC
O=C(NCc1ccc(F)cc1)c1ccc(NC(=O)C(F)F)cc1
O=C([O-])c1cnn2ccc(N3CCCC3c3cc(F)ccc3OC3CCOCC3)cc12
O=C(COc1ccc(c2ccccc2)cc1Cl)Nc1cc(N2CCCS2(=O)=O)ccc1Cl
COc1ccc(CN2C(=O)NC(CCC(=O)NCCc3ccco3)C2=O)cc1
CC(C)C(C)Oc1ccc(C(=O)[O-])c(Br)c1F
N#Cc1nc(Sc2nnc(COc3ccc(Cl)cc3)o2)ccc1Cl
COC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)CN=[N+]=[N-]
CCCCCCOC(CO)c1ccccc1
C=C(C)C(=O)OCCCCCCCCCCOc1ccc(CNc2ccc(N=Nc3ccc(N=Nc4ccc(OCCCCCCCCCCOC(=O)C(=C)C)cc4)cc3)c3ccccc23)cc1
C=CCN(C)S(=O)(=O)c1ccc(OC)c(C[NH2+]CC)c1
C[Si]1(c2cnc(CSc3cnc(N)s3)o2)CCCCC1
O=S(=O)(Cc1ccc(Cl)cc1)Nc1nnc(CCOc2ccc(Cl)cc2)s1
CCN(C)c1cc(N2CC[NH2+]CC2)nc(C)n1
COC(=O)c1ccc(c2ccnc(C(N)=O)c2)cc1
BB(B)[IH2](I)I
COc1ccccc1NC(=O)C(C)n1c(C)nc2[nH]c(C)cc2c1=O
Clc1ccc(NNC2c3ccccc3OCCC2n2ccnc2)c(Cl)c1
CCCn1c(N)c(C(=O)C[NH+](C)Cc2cccc(OC)c2)c(=O)n(C)c1=O
Cc1ccc(C(=O)N2CCN(C(=O)NCc3cccc(CN4CCCC4=O)c3)CC2)cc1
COC(=O)CCCN(C)C(=O)N1CCCCC1
Cc1ccc(NCC2([NH+](C)C)CCC2)c(C(=O)[O-])c1
CC(Nc1cc(c2cccc(C(=O)[O-])c2)cnc1N)c1ccccc1
CC(CN)S(=O)(=O)Nc1cc(F)c(F)cc1F
COc1cccc(C(=O)NCc2ccc(n3ccnc3)c(F)c2)c1O
CCOC(=O)c1c(NC(=O)COC(=O)CC2C=CCC2)sc2c1CCC2
CC(C)C(NC(=O)c1cc(OC(C)(C)C)no1)C(=O)N1CCCC1C(=O)NC(C(=O)C(F)(F)F)C(C)C
O=C(NCc1ccccc1)Nc1cc(I)ccc1Cl
N#CC(=Cc1ccc(OCc2ccccc2Cl)c(Cl)c1)C(=O)Nc1ccc(O)cc1
CC1C(C(=O)F)CCC2(C)C1CCC1(C)C3CCC4(C(=O)NO)CCC(C)(C)CC4C3=CCC12
CCC(O)(CC)CNc1cccc(OC(C)C)c1[N+](=O)[O-]
Cc1ccc(NC(=O)COC(=O)Cc2ccccc2)cc1S(=O)(=O)N1CCCCCC1
CCCCCCCCCCCSC(C(=O)NC(CO)(CO)CCO)C(CC(CC(CC(CC(C)C(=O)NC(CO)(CO)CO)C(=O)NC(CO)(CO)CO)C(=O)NC(CO)(CO)CO)C(=O)NC(CO)(CO)CO)C(=O)NCC(CO)(CO)CO
Nc1ncnc2c1ncn2C1OC(C(OCC(F)(F)F)c2ccc(F)cc2)C(O)C1O
CC(NC(=O)C=Cc1cc(Br)ccc1F)c1ccc(NC(=O)C2CC2)cc1
COc1ccc(CCC(=O)NC2CC2c2cccs2)cc1OC
Cc1c(CN2CCNC2=O)sc2c1c(=O)n(CC(C)(C)C)c(=O)n2CCCF
C#CCOc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2
[NH3+]CC1CCN(c2cccc(Cl)c2F)C1
COC(=O)C(CS(=O)Cl)NC(=O)OC(C)(C)C
CC(C)c1ccc(C(=O)NCc2cn(CC(=O)[O-])nn2)cc1
O=P1(c2ccccc2)c2ccccc2-c2c1ccc1c3ccccc3n(c3cccc4c5ccccc5ccc43)c21
CC1CCCCN1C(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1
COCCOCC1CN(C(C)C)C(=O)c2c([O-])c(=O)c(c3nnc(Cc4ccc(F)c(F)c4)s3)cn21
CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC(C)(C)[NH2+]C4(C)C)cc2)CC(C)O1
Cc1cc(O)ccc1C(=O)NC(C(=O)[O-])c1ccccc1
Cn1cnc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)c1Cl
CCn1cncc1c1nc(NN)cc(c2ccccc2)n1
CCOC(=O)c1sc2c(ccc(=O)n2c2ccc(CO)cc2)c1c1ccccc1
CC1=NN(C(=O)N2CCCCC2Cc2ccccc2)C=C(c2ccc([N+](=O)[O-])cc2)CC1
CC1(C(=O)[O-])CCCC1Nc1ccc2ccccc2n1
CCOc1cc(C)c(Oc2[nH+]c(C)cc(NC3CCOC3)c2C(=O)[O-])c(C)c1
O=C(c1cc(Br)ccc1O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
C=C(CC1(CC(=O)CCCCCOc2cccc(OCCCCCC)c2)CC[NH+](C)CC1)OCC
O=S(=O)(Nc1ccccc1O)c1cccnc1Cl
COc1cccc(C2CN(C(=O)c3cc(C)oc3C)CC2C(=O)[O-])c1OC
C#CC(N=C(C)C1CC1)=C(C)C(C)CCC
CC(C)c1nn(C2CCCCC2)c2c1C(CC[NH3+])CCC2
CCCC(O)C[NH2+]CC1CCC(C)(C)O1
CCn1cc(C(=O)CC[NH2+]C)cn1
COn1nc(c2ccccc2)c2c1CCCC2=O
Cc1nc(N(C)C)ncc1C(=O)N1CC2(C)CC1CC(C)(C)C2
COc1cccc(C(C)C(=O)N2CCCC(N(CC(=O)[O-])C(C)=O)CC2)c1
[NH3+]C1C2CCCC1CC(C(=O)NCc1ccc(F)cc1Br)C2
CC(C)[NH2+]C(c1ccc(Br)c(Cl)c1)c1nccs1
Oc1ccc2c(c1)CCCC(c1ccc(F)cc1C(F)(F)F)=C2c1ccc(OC2CC[NH+](CCCF)C2)cc1
CCC(C(=O)OC)S(=O)CC(=O)OC(C)C
Cc1c([O-])n(c2ccc(SC(F)(F)F)cc2)c(=O)n1C(c1ccnc2ccccc12)C1CCC[NH2+]C1
CC[NH2+]CC(C)CNC1(C(F)(F)F)CC1
CCOc1ccccc1CNC(NCCCC(=O)N1Cc2ccccc2C1)=[NH+]C
COc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OCC(=O)[O-]
O=C1NC(=S)NC(=O)C1=Cc1ccc(Sc2cccc3cccnc23)o1
COCC[NH2+]CC(C)(C)Cc1ccccc1Br
O=C1SC(=CC=CC=C2Oc3cc4oc5c(c4cc3N2CCOc2ccccc2)CCCC5)C(=O)N1CCOc1ccccc1
Cc1ccc(c2csc(NC(=O)CSc3ccccc3C)n2)cc1
CC(C)CNC([NH2+]CC(C)C)C(O)C[NH+]1CCCCC1
CC(Sc1nncn1C1CC1)C(=O)Nc1nc(c2ccc(F)cc2)cs1
Cc1nccn1c1ncccc1NCc1cnn(C)c1
C#CC(O)(C(C)C)C1(C#N)CC1
CSc1ccccc1NC(=O)CC1CSc2nc3c(c(=O)n21)CCC3

O=C(CCCOc1cccc2ccccc12)N1CC[NH+](CC(=O)N2CCCCC2)CC1

Cc1nnc(CC(C)(C)[NH3+])n1C1CC1

Cc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+]1CCC(C(=O)NCCCOC(C)C)CC1

CCC(C)(C=CC1=CCC(C)(C)c2ccc(C=Cc3ccc(C(=O)OC)cc3)cc21)CC

COc1cccc(C[NH2+]C(C)C(=O)N2CCOCC2)n1

BrCCc1cc(Br)c2c(c1)CCO2

C[Si](C)(C)OC1C2CNC(=S)NCC3OC(OC4OC(CNC(=S)NCC5OC(OC(O2)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C

CC(C)C1C[NH2+]CCC1c1ccc(c2ccccc2)cc1

Cc1ccc(C(=O)NCC(O)c2ccccc2)n1C

Fc1ccc(Cl)c(C[NH2+]CCCBr)c1

CCc1cc2c(COC(=O)CN3CCCCCC3=O)cc(=O)oc2cc1O

CCN(CC(F)(F)F)c1nccc(C#N)c1N

CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C(=O)NC(C)c1ccc(F)cc1

CCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)c(C)c2)C1c1ccccc1F

CCN(C(=O)[O-])c1ccc(C=Cc2ccnc3ccccc23)cc1

Cc1csc(CSCCCCl)n1

CCN=c1scc(c2cccc(Br)c2)n1N=Cc1ccc(C#N)cc1

[NH3+]C1(c2nn[n-]n2)CCSCC1

CCCCOc1ccc(c2cc(OCc3ccc(C(=O)NCCC(=O)[O-])cc3)cc(c3ccc(OC(F)(F)F)cc3)c2)cc1

Nc1nccc(c2ccc(C(=O)Nc3nc4c(Cl)cc(C(F)(F)F)cc4s3)s2)n1

CCC(C)C(=O)Nc1cc(NC(=O)C(C)NC(=O)C2CC[NH+](CC(=O)Nc3ccccc3C(=O)N3CCCC(C)C3)CC2)ccc1OC

O=C(NCc1ccc(F)cc1)c1ccc(NC(=O)C(F)F)cc1

O=C([O-])c1cnn2ccc(N3CCCC3c3cc(F)ccc3OC3CCOCC3)cc12

O=C(COc1ccc(c2ccccc2)cc1Cl)Nc1cc(N2CCCS2(=O)=O)ccc1Cl

COc1ccc(CN2C(=O)NC(CCC(=O)NCCc3ccco3)C2=O)cc1

CC(C)C(C)Oc1ccc(C(=O)[O-])c(Br)c1F

N#Cc1nc(Sc2nnc(COc3ccc(Cl)cc3)o2)ccc1Cl

COC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)CN=[N+]=[N-]

CCCCCCOC(CO)c1ccccc1

C=C(C)C(=O)OCCCCCCCCCCOc1ccc(CNc2ccc(N=Nc3ccc(N=Nc4ccc(OCCCCCCCCCCOC(=O)C(=C)C)cc4)cc3)c3ccccc23)cc1

C=CCN(C)S(=O)(=O)c1ccc(OC)c(C[NH2+]CC)c1

C[Si]1(c2cnc(CSc3cnc(N)s3)o2)CCCCC1

O=S(=O)(Cc1ccc(Cl)cc1)Nc1nnc(CCOc2ccc(Cl)cc2)s1

CCN(C)c1cc(N2CC[NH2+]CC2)nc(C)n1

COC(=O)c1ccc(c2ccnc(C(N)=O)c2)cc1

BB(B)[IH2](I)I

COc1ccccc1NC(=O)C(C)n1c(C)nc2[nH]c(C)cc2c1=O

Clc1ccc(NNC2c3ccccc3OCCC2n2ccnc2)c(Cl)c1

CCCn1c(N)c(C(=O)C[NH+](C)Cc2cccc(OC)c2)c(=O)n(C)c1=O

Cc1ccc(C(=O)N2CCN(C(=O)NCc3cccc(CN4CCCC4=O)c3)CC2)cc1

COC(=O)CCCN(C)C(=O)N1CCCCC1

Cc1ccc(NCC2([NH+](C)C)CCC2)c(C(=O)[O-])c1

CC(Nc1cc(c2cccc(C(=O)[O-])c2)cnc1N)c1ccccc1

CC(CN)S(=O)(=O)Nc1cc(F)c(F)cc1F

COc1cccc(C(=O)NCc2ccc(n3ccnc3)c(F)c2)c1O

CCOC(=O)c1c(NC(=O)COC(=O)CC2C=CCC2)sc2c1CCC2

CC(C)C(NC(=O)c1cc(OC(C)(C)C)no1)C(=O)N1CCCC1C(=O)NC(C(=O)C(F)(F)F)C(C)C

O=C(NCc1ccccc1)Nc1cc(I)ccc1Cl

N#CC(=Cc1ccc(OCc2ccccc2Cl)c(Cl)c1)C(=O)Nc1ccc(O)cc1

CC1C(C(=O)F)CCC2(C)C1CCC1(C)C3CCC4(C(=O)NO)CCC(C)(C)CC4C3=CCC12

CCC(O)(CC)CNc1cccc(OC(C)C)c1[N+](=O)[O-]

Cc1ccc(NC(=O)COC(=O)Cc2ccccc2)cc1S(=O)(=O)N1CCCCCC1

CCCCCCCCCCCSC(C(=O)NC(CO)(CO)CCO)C(CC(CC(CC(CC(C)C(=O)NC(CO)(CO)CO)C(=O)NC(CO)(CO)CO)C(=O)NC(CO)(CO)CO)C(=O)NC(CO)(CO)CO)C(=O)NCC(CO)(CO)CO

Nc1ncnc2c1ncn2C1OC(C(OCC(F)(F)F)c2ccc(F)cc2)C(O)C1O

CC(NC(=O)C=Cc1cc(Br)ccc1F)c1ccc(NC(=O)C2CC2)cc1

COc1ccc(CCC(=O)NC2CC2c2cccs2)cc1OC

Cc1c(CN2CCNC2=O)sc2c1c(=O)n(CC(C)(C)C)c(=O)n2CCCF

C#CCOc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2

[NH3+]CC1CCN(c2cccc(Cl)c2F)C1

COC(=O)C(CS(=O)Cl)NC(=O)OC(C)(C)C

CC(C)c1ccc(C(=O)NCc2cn(CC(=O)[O-])nn2)cc1

O=P1(c2ccccc2)c2ccccc2-c2c1ccc1c3ccccc3n(c3cccc4c5ccccc5ccc43)c21

CC1CCCCN1C(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1

COCCOCC1CN(C(C)C)C(=O)c2c([O-])c(=O)c(c3nnc(Cc4ccc(F)c(F)c4)s3)cn21

CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC(C)(C)[NH2+]C4(C)C)cc2)CC(C)O1

Cc1cc(O)ccc1C(=O)NC(C(=O)[O-])c1ccccc1

Cn1cnc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)c1Cl

CCn1cncc1c1nc(NN)cc(c2ccccc2)n1

CCOC(=O)c1sc2c(ccc(=O)n2c2ccc(CO)cc2)c1c1ccccc1

CC1=NN(C(=O)N2CCCCC2Cc2ccccc2)C=C(c2ccc([N+](=O)[O-])cc2)CC1

CC1(C(=O)[O-])CCCC1Nc1ccc2ccccc2n1

CCOc1cc(C)c(Oc2[nH+]c(C)cc(NC3CCOC3)c2C(=O)[O-])c(C)c1

O=C(c1cc(Br)ccc1O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1

C=C(CC1(CC(=O)CCCCCOc2cccc(OCCCCCC)c2)CC[NH+](C)CC1)OCC

O=S(=O)(Nc1ccccc1O)c1cccnc1Cl

COc1cccc(C2CN(C(=O)c3cc(C)oc3C)CC2C(=O)[O-])c1OC

C#CC(N=C(C)C1CC1)=C(C)C(C)CCC

CC(C)c1nn(C2CCCCC2)c2c1C(CC[NH3+])CCC2

CCCC(O)C[NH2+]CC1CCC(C)(C)O1

CCn1cc(C(=O)CC[NH2+]C)cn1

COn1nc(c2ccccc2)c2c1CCCC2=O

Cc1nc(N(C)C)ncc1C(=O)N1CC2(C)CC1CC(C)(C)C2

COc1cccc(C(C)C(=O)N2CCCC(N(CC(=O)[O-])C(C)=O)CC2)c1

[NH3+]C1C2CCCC1CC(C(=O)NCc1ccc(F)cc1Br)C2

CC(C)[NH2+]C(c1ccc(Br)c(Cl)c1)c1nccs1

Oc1ccc2c(c1)CCCC(c1ccc(F)cc1C(F)(F)F)=C2c1ccc(OC2CC[NH+](CCCF)C2)cc1

CCC(C(=O)OC)S(=O)CC(=O)OC(C)C

Cc1c([O-])n(c2ccc(SC(F)(F)F)cc2)c(=O)n1C(c1ccnc2ccccc12)C1CCC[NH2+]C1

CC[NH2+]CC(C)CNC1(C(F)(F)F)CC1

CCOc1ccccc1CNC(NCCCC(=O)N1Cc2ccccc2C1)=[NH+]C

COc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OCC(=O)[O-]

O=C1NC(=S)NC(=O)C1=Cc1ccc(Sc2cccc3cccnc23)o1

COCC[NH2+]CC(C)(C)Cc1ccccc1Br

O=C1SC(=CC=CC=C2Oc3cc4oc5c(c4cc3N2CCOc2ccccc2)CCCC5)C(=O)N1CCOc1ccccc1

Cc1ccc(c2csc(NC(=O)CSc3ccccc3C)n2)cc1

CC(C)CNC([NH2+]CC(C)C)C(O)C[NH+]1CCCCC1

CC(Sc1nncn1C1CC1)C(=O)Nc1nc(c2ccc(F)cc2)cs1

Cc1nccn1c1ncccc1NCc1cnn(C)c1

C#CC(O)(C(C)C)C1(C#N)CC1

CSc1ccccc1NC(=O)CC1CSc2nc3c(c(=O)n21)CCC3