sagawa/pubchem-10m-canonicalized · Datasets at Hugging Face

smiles stringlengths 3 3.54k
CCOC(=O)OC1CC(C(=O)OC)C2(C)CCC3C(=O)OC(c4ccoc4)CC3(C)C2C1=O
N#Cc1ccc(-c2cnnc(NCc3cc(-c4ccccn4)n[nH]3)n2)c(C(F)(F)F)c1
NC(=O)C1CC(C2CC2)CC[NH2+]1
CCOc1ccc(C2=C(O)C(=O)N(c3cccc(C)c3C)C2c2ccc(N(C)C)cc2)cc1
CCC(C)(C)C(=O)OC1CC2CC(C#N)C(C2)C1
CCN(CC)c1cc(OC)nc(N)n1
O=C([O-])CC1CS(=O)(=O)CCN1CCc1ccsc1
CCCOC(=O)c1c(N)sc(C(=O)OCCOC)c1C
CCCCC(=O)c1cc(Cl)cc(Br)c1
COC1CCC(N(C)C(=O)C[NH2+]CC2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
CC1CCCN(c2nc3c(cc2C[NH3+])CCCC3)C1C
CC(CN1CC[NH2+]CC1)S(=O)(=O)C1CCCC1
OCc1cc(Br)cc2cc(I)sc12
Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)c2ccc(Cl)cc2)cc1
O=C(NN=Cc1ccc(OCc2ccc3ccccc3c2)cc1)c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1
O=C(Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)c1cccc(Br)c1
CC[NH2+]CCNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
COCCOCC1CCN(C(=O)CCn2ccc(=O)[nH]c2=O)CC1
C[NH2+]C(c1ccc(OC)cc1Br)C1CCCO1
[NH3+]C(C(=O)Nc1cnc2ccccc2c1)c1ccc2ccccc2c1
CN(CCc1ccncc1)C(=O)c1cnc(Nc2ccc(F)c(F)c2)nc1
C=C(C)C([NH2+]C)c1ccc(I)cc1
CNC(=O)c1cccn2nc(CC#N)cc12
CC(C)C(=O)Nc1ccc(CNC(=O)N2CCCCC([NH+]3CCCC3)C2)cc1
COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1
C=Cc1cc(Cl)ccc1N(C(C)=O)C(=CC)C1CC1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
CCc1ccc(NC2=C(c3ccc(OC)cc3)C(=O)N(c3ccc(F)cc3F)C2=O)cc1
CCC(CC)(NC(=O)c1ccc(N2CCOC2=O)cc1)c1ccc(Cl)cc1
COCCOc1ccccc1NC(=O)N(C)CC1CCCO1
Fc1ccc(N2CCCC([NH2+]C3CCCC3)C2)c(F)c1
Cc1cc(=O)c(C(=O)NCCC[NH+]2CCCCC2C)nn1-c1ccccc1Cl
O=C(Cc1c[nH]c2cc(F)ccc12)Nc1cc(C(F)(F)F)ccc1F
O=C(NCCC1=CCCC1)c1cc(I)ccc1Br
CCCC(=O)Nc1sc(CC)cc1C(=O)NCCC(=O)[O-]
Cc1ccccc1-c1ccc2c(c1)C1CC(N(C)S(=O)(=O)c3ccc(Cl)cc3)C(C(C)O)C[NH+]1CC2
CCn1c(CN(C)C(=O)Cn2c3ccccc3c(=O)c3ccccc32)nc2ccccc21
C#CC(CC)NC(=O)CCOC1CC[NH2+]CC1
NC(=O)C(NC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccccc1
CC(C)NC(=O)C(C)[NH2+]CC(=O)Nc1c(Cl)cccc1Cl
CCOc1cc(C)nc(-c2ccccc2)n1
C[NH+]1C2CCC1CC(NC(=O)c1cn(-c3ccccc3)nc1-c1ccccc1)C2
Cc1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1
CCOc1cc(C)c(CNC(=O)OC)cc1C
CCn1c(CNC(=O)NC2CC(=O)N(C3CC3)C2)nc2ccccc21
CCCN(C(=O)c1scnc1C)c1nc2c(s1)CCc1c-2cnn1C
COCC(C)(C)C12OOC1(c1cccc(O)c1)OCC2(C)C
O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
CC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)[O-])CC4)cc3)cc2)nnn1C)c1ccccc1Cl
COc1c(C)cnc(CS(C)=O)c1C
O=C(C1=C([NH+]2CCc3ccccc3C2)C(c2ccccc2)N(Cc2ccccc2)c2cc[nH+]cc21)C1=C([NH+]2CCc3ccccc3C2)C(c2ccccc2)N(Cc2ccccc2)c2cc[nH+]cc21
CC(C)(C)C(O)CCCc1csc2ccccc12
CC1C[NH+](CCC(O)C[NH3+])C(C)CO1
[NH3+]CC1CCCCCC1Sc1ncco1
Cc1cc(C)cc(-n2c(C)cc(C=C(C#N)C(=O)NCc3ccco3)c2C)c1
COc1ccc([N+](=O)[O-])cc1C(=O)N1CCCCO1
C=C(C(=O)NS(=O)(=O)c1cccc2cc[nH]c12)N(C(=O)C1CN(C(=O)OC(C)(C)C)CC1CCc1ccccc1)C1CC1
COc1ccc(-c2cc(C(C)=O)n(-c3ccccc3)n2)cc1
Cc1c([N+](=O)[O-])ccc(CC#N)c1F
C[NH+](C)CC(NC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1)c1ccccc1
OC1C[NH+](C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3F)CC2)C1
Cc1ccc(C(=O)[O-])c(NC2(C)CCCCC2)c1
O=C(Nc1ccccc1NCC(F)(F)F)c1ccon1
CC([NH3+])CC(C)(C)Cc1ccn(C2CCCCC2)n1
CCCCS(=O)(=O)N1CC(CC[NH3+])c2ccccc21
COc1cc(C(=O)OC(C)C(=O)NCc2ccco2)ccc1OC(C)C
[NH3+]C1CC2CCCC(C1)[NH+]2C1CCCNC1=O
CCOc1ccccc1NC(=O)C(=O)Nc1ccccc1[N+](=O)[O-]
COc1cccc(C(=O)NCC2(c3ccsc3)CCCC2)c1
CN(CC1CC(O)C1)c1ccccc1C(N)=[NH2+]
Cc1ccc2c(c1)-c1cc(N(c3ccc4c(c3)-c3cc(C)ccc3C4)c3ccc4c(c3)-c3cc(C)ccc3C4)ccc1C2
O=C1CC=C(c2ccc3c(c2)OCO3)CC1
CC1(C)N=C(c2cc(Cl)cc(Cl)c2)OC1(Br)C(Br)Br
CCC(CC)c1nnc2n1NC(c1cc(C)ccc1OC)CS2
CC(C)(C)OC(=O)N1CCC([NH+]2CCC(CO)CC2)CC1
CCCCOCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CCc1cc(OCC=C(Br)Br)cc(Cl)c1OCCCCBr
COc1ccc(CNc2cc3c(cn2)[nH]c2ccccc23)cc1
Cc1c(C(=O)NCC(C)Br)cccc1[N+](=O)[O-]
Cc1ccc(OCC(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)[O-])cc2)cc1C
C#CC(CC)[NH2+]C1C2CCCOC2C1(C)C
CS(=O)(=O)CCn1cc(N)nn1
CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)Nc4ccccc4)cc3)C2=O)c1
O=C(NCc1ccc(Br)s1)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1
CC(C)(C)c1ccc(-c2cc(CC[NH3+])cs2)cc1
CC1(C(=O)[O-])CCN(C(=O)C2CCCN(S(=O)(=O)Cc3ccccc3)C2)C1
CC(C)CN(c1nc(Cl)nc2[nH]ncc12)C(C)C
O=C1CC(c2ccc(Cl)cc2Cl)c2c(c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc23)O1
COc1cc(C)c2[nH]c(=O)c(C)c(C(=O)[O-])c2c1
C#CC(NN)c1ccc(Br)cc1Cl
CCCCN(C1CC1)C(C[NH3+])c1ccc(C)c(Cl)c1
C=C(c1ccc(OCCCCCC)c(OCCCCCC)c1)c1c2ccccc2c(C(=C)c2ccc(OCCCCCC)c(OCCCCCC)c2)c2ccccc12
Cc1cc(F)ccc1NC(=O)c1ccc(NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)N4CCOCC4)ccc3Cl)CC2)c(C)c1
CCOc1ccc(CNC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1
CC(C)c1c(C(F)(F)F)cc2nc(N)nn2c1N
O=C(NCc1ccc(F)cc1Cl)OC1CCOc2ncccc21
CCC(C)NS(=O)(=O)c1cc(OC)c(OC)cc1F
C[NH+](C)CCCNS(=O)(=O)Cc1cccc(Cl)c1
O=C(N1CCC[NH+](CCOCCO)CC1)C12CC3CC(CC(C3)C1)C2
COC(=O)NC(C(=O)N1CC(F)CC1C1=[NH+]C(=O)C2C=C(c3ccc(-c4ccc(-c5c[nH+]c(C6CC(F)CN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)c4c3CC3(CCCCC3)C4)C=CC2=N1)C(C)C
O=CC(=O)Nc1cccc(Cl)c1Cl

CCOC(=O)OC1CC(C(=O)OC)C2(C)CCC3C(=O)OC(c4ccoc4)CC3(C)C2C1=O

N#Cc1ccc(-c2cnnc(NCc3cc(-c4ccccn4)n[nH]3)n2)c(C(F)(F)F)c1

NC(=O)C1CC(C2CC2)CC[NH2+]1

CCOc1ccc(C2=C(O)C(=O)N(c3cccc(C)c3C)C2c2ccc(N(C)C)cc2)cc1

CCC(C)(C)C(=O)OC1CC2CC(C#N)C(C2)C1

CCN(CC)c1cc(OC)nc(N)n1

O=C([O-])CC1CS(=O)(=O)CCN1CCc1ccsc1

CCCOC(=O)c1c(N)sc(C(=O)OCCOC)c1C

CCCCC(=O)c1cc(Cl)cc(Br)c1

COC1CCC(N(C)C(=O)C[NH2+]CC2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1

CC1CCCN(c2nc3c(cc2C[NH3+])CCCC3)C1C

CC(CN1CC[NH2+]CC1)S(=O)(=O)C1CCCC1

OCc1cc(Br)cc2cc(I)sc12

Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)c2ccc(Cl)cc2)cc1

O=C(NN=Cc1ccc(OCc2ccc3ccccc3c2)cc1)c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1

O=C(Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)c1cccc(Br)c1

CC[NH2+]CCNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3

COCCOCC1CCN(C(=O)CCn2ccc(=O)[nH]c2=O)CC1

C[NH2+]C(c1ccc(OC)cc1Br)C1CCCO1

[NH3+]C(C(=O)Nc1cnc2ccccc2c1)c1ccc2ccccc2c1

CN(CCc1ccncc1)C(=O)c1cnc(Nc2ccc(F)c(F)c2)nc1

C=C(C)C([NH2+]C)c1ccc(I)cc1

CNC(=O)c1cccn2nc(CC#N)cc12

CC(C)C(=O)Nc1ccc(CNC(=O)N2CCCCC([NH+]3CCCC3)C2)cc1

COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1

C=Cc1cc(Cl)ccc1N(C(C)=O)C(=CC)C1CC1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C

CCc1ccc(NC2=C(c3ccc(OC)cc3)C(=O)N(c3ccc(F)cc3F)C2=O)cc1

CCC(CC)(NC(=O)c1ccc(N2CCOC2=O)cc1)c1ccc(Cl)cc1

COCCOc1ccccc1NC(=O)N(C)CC1CCCO1

Fc1ccc(N2CCCC([NH2+]C3CCCC3)C2)c(F)c1

Cc1cc(=O)c(C(=O)NCCC[NH+]2CCCCC2C)nn1-c1ccccc1Cl

O=C(Cc1c[nH]c2cc(F)ccc12)Nc1cc(C(F)(F)F)ccc1F

O=C(NCCC1=CCCC1)c1cc(I)ccc1Br

CCCC(=O)Nc1sc(CC)cc1C(=O)NCCC(=O)[O-]

Cc1ccccc1-c1ccc2c(c1)C1CC(N(C)S(=O)(=O)c3ccc(Cl)cc3)C(C(C)O)C[NH+]1CC2

CCn1c(CN(C)C(=O)Cn2c3ccccc3c(=O)c3ccccc32)nc2ccccc21

C#CC(CC)NC(=O)CCOC1CC[NH2+]CC1

NC(=O)C(NC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccccc1

CC(C)NC(=O)C(C)[NH2+]CC(=O)Nc1c(Cl)cccc1Cl

CCOc1cc(C)nc(-c2ccccc2)n1

C[NH+]1C2CCC1CC(NC(=O)c1cn(-c3ccccc3)nc1-c1ccccc1)C2

Cc1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1

CCOc1cc(C)c(CNC(=O)OC)cc1C

CCn1c(CNC(=O)NC2CC(=O)N(C3CC3)C2)nc2ccccc21

CCCN(C(=O)c1scnc1C)c1nc2c(s1)CCc1c-2cnn1C

COCC(C)(C)C12OOC1(c1cccc(O)c1)OCC2(C)C

O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1

CC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)[O-])CC4)cc3)cc2)nnn1C)c1ccccc1Cl

COc1c(C)cnc(CS(C)=O)c1C

O=C(C1=C([NH+]2CCc3ccccc3C2)C(c2ccccc2)N(Cc2ccccc2)c2cc[nH+]cc21)C1=C([NH+]2CCc3ccccc3C2)C(c2ccccc2)N(Cc2ccccc2)c2cc[nH+]cc21

CC(C)(C)C(O)CCCc1csc2ccccc12

CC1C[NH+](CCC(O)C[NH3+])C(C)CO1

[NH3+]CC1CCCCCC1Sc1ncco1

Cc1cc(C)cc(-n2c(C)cc(C=C(C#N)C(=O)NCc3ccco3)c2C)c1

COc1ccc([N+](=O)[O-])cc1C(=O)N1CCCCO1

C=C(C(=O)NS(=O)(=O)c1cccc2cc[nH]c12)N(C(=O)C1CN(C(=O)OC(C)(C)C)CC1CCc1ccccc1)C1CC1

COc1ccc(-c2cc(C(C)=O)n(-c3ccccc3)n2)cc1

Cc1c([N+](=O)[O-])ccc(CC#N)c1F

C[NH+](C)CC(NC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1)c1ccccc1

OC1C[NH+](C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3F)CC2)C1

Cc1ccc(C(=O)[O-])c(NC2(C)CCCCC2)c1

O=C(Nc1ccccc1NCC(F)(F)F)c1ccon1

CC([NH3+])CC(C)(C)Cc1ccn(C2CCCCC2)n1

CCCCS(=O)(=O)N1CC(CC[NH3+])c2ccccc21

COc1cc(C(=O)OC(C)C(=O)NCc2ccco2)ccc1OC(C)C

[NH3+]C1CC2CCCC(C1)[NH+]2C1CCCNC1=O

CCOc1ccccc1NC(=O)C(=O)Nc1ccccc1[N+](=O)[O-]

COc1cccc(C(=O)NCC2(c3ccsc3)CCCC2)c1

CN(CC1CC(O)C1)c1ccccc1C(N)=[NH2+]

Cc1ccc2c(c1)-c1cc(N(c3ccc4c(c3)-c3cc(C)ccc3C4)c3ccc4c(c3)-c3cc(C)ccc3C4)ccc1C2

O=C1CC=C(c2ccc3c(c2)OCO3)CC1

CC1(C)N=C(c2cc(Cl)cc(Cl)c2)OC1(Br)C(Br)Br

CCC(CC)c1nnc2n1NC(c1cc(C)ccc1OC)CS2

CC(C)(C)OC(=O)N1CCC([NH+]2CCC(CO)CC2)CC1

CCCCOCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

CCc1cc(OCC=C(Br)Br)cc(Cl)c1OCCCCBr

COc1ccc(CNc2cc3c(cn2)[nH]c2ccccc23)cc1

Cc1c(C(=O)NCC(C)Br)cccc1[N+](=O)[O-]

Cc1ccc(OCC(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)[O-])cc2)cc1C

C#CC(CC)[NH2+]C1C2CCCOC2C1(C)C

CS(=O)(=O)CCn1cc(N)nn1

CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)Nc4ccccc4)cc3)C2=O)c1

O=C(NCc1ccc(Br)s1)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1

CC(C)(C)c1ccc(-c2cc(CC[NH3+])cs2)cc1

CC1(C(=O)[O-])CCN(C(=O)C2CCCN(S(=O)(=O)Cc3ccccc3)C2)C1

CC(C)CN(c1nc(Cl)nc2[nH]ncc12)C(C)C

O=C1CC(c2ccc(Cl)cc2Cl)c2c(c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc23)O1

COc1cc(C)c2[nH]c(=O)c(C)c(C(=O)[O-])c2c1

C#CC(NN)c1ccc(Br)cc1Cl

CCCCN(C1CC1)C(C[NH3+])c1ccc(C)c(Cl)c1

C=C(c1ccc(OCCCCCC)c(OCCCCCC)c1)c1c2ccccc2c(C(=C)c2ccc(OCCCCCC)c(OCCCCCC)c2)c2ccccc12

Cc1cc(F)ccc1NC(=O)c1ccc(NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)N4CCOCC4)ccc3Cl)CC2)c(C)c1

CCOc1ccc(CNC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1

CC(C)c1c(C(F)(F)F)cc2nc(N)nn2c1N

O=C(NCc1ccc(F)cc1Cl)OC1CCOc2ncccc21

CCC(C)NS(=O)(=O)c1cc(OC)c(OC)cc1F

C[NH+](C)CCCNS(=O)(=O)Cc1cccc(Cl)c1

O=C(N1CCC[NH+](CCOCCO)CC1)C12CC3CC(CC(C3)C1)C2

COC(=O)NC(C(=O)N1CC(F)CC1C1=[NH+]C(=O)C2C=C(c3ccc(-c4ccc(-c5c[nH+]c(C6CC(F)CN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)c4c3CC3(CCCCC3)C4)C=CC2=N1)C(C)C

O=CC(=O)Nc1cccc(Cl)c1Cl