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

smiles stringlengths 3 3.54k
COCCn1c(C[NH3+])nnc1C1CC([NH3+])C1
CCc1cc(C)cc(C(C)CC)c1O
O=[N+]([O-])c1ccc(NCCO)c(NCc2noc(C3CC3)n2)c1
CCC1(C(=O)OOc2ccc(Cl)c(F)c2)CCCn2c(-c3ccc(-c4cnc(C)o4)c(OC)c3)nnc21
CC1C[NH2+]CC(NC(=O)c2ccc(O)c(O)c2)C1
O=C(c1cnc2ccccn2c1=O)N1CCN(c2ccccc2)C(=O)C1
CC([NH3+])C(=O)NCC(c1ccc(Cl)cc1)[NH+]1CCOC(C)(C)C1
CSc1ccc2c(c1)C1OC(CO)CCC1C(c1cccc(O)c1)N2
[NH3+]C(CC(=O)[O-])NC(=O)c1ccc(N2CCN(C3=[NH+]CCCN3)CC2)c(F)c1
COc1ccccc1-c1csc(C2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)n1
CN(c1ccc(SC(=O)[O-])nc1)[Si](C)(C)C
Cc1c(C)n(C2CCCC2)c2ncnc(OC3CC[NH+](Cc4ccccn4)CC3)c12
CC(C)OC(=O)CS(=O)C(C)(C)C
C[NH+](C)C(c1ccc(Cl)cc1)C1CCC(CNC(=O)Oc2csc3ccccc23)CC1
CC1=C(C#N)C(c2cccc(C(=O)Nc3cccc(C)n3)c2)C(C#N)=C(C)N1
Cc1ccc(Br)cc1OCc1ccc(C(=O)[O-])cc1Cl
C#CCCCNc1ccnc(Cl)c1[N+](=O)[O-]
Cn1ncc(-c2c[nH]c(=S)cn2)n1
O=C(c1cnccn1)N1CCCCC1c1nc2ccccc2s1
CCC(CC(C)C(=O)OCC[N+](C)(C)CC)C(N)=O
NC(=O)Nc1ccc(CNC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1
COc1ccccc1C=C1C(=O)N(c2cc(C)cc(C)c2)C(c2cccc([N+](=O)[O-])c2)S1(=O)=O
COCCN1C(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O
CC(=O)c1ccc(-n2nc(C)c(Cl)c2C)cc1[N+](=O)[O-]
O=C(Cc1ccon1)NC1CC[NH+](C2CC2)CC1
CCS(=O)(=O)CCCOC(=O)c1c(N)cccc1Cl
C[NH+](Cc1cccc2c1NCC2)CC1CCCOC1
CCC(CC)N(CCBr)c1ccc(C(F)(F)F)cc1F
CCOC(=O)CC1([NH2+]Cc2ccc(OCC3CC3)cc2)CC1
Cc1cccc(C(=O)Nc2cccc(C[NH+]3CCSCC3)c2)c1[N+](=O)[O-]
C[NH+]1C2CCC1CC(C([NH3+])C1CC1)C2
CCCn1ncc(OC)c1C(O)c1occc1C
CN(C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)C1CCCCC1
CC(C)(C)NC(=O)OCC(C)(C)c1ncc(C(F)(F)F)cc1Cl
CC(C)OC(=O)C1C2CC(C1C(=O)OC(C)C)C(S(=O)(=O)[O-])C2
C[NH2+]CCc1ccccc1C(=O)NC(C)c1nn[n-]n1
Cc1cc(I)ccc1NC(=O)C(Cc1ccccc1)NC(=O)Oc1ccccc1
Cn1nc(-c2ccc(Cl)s2)c(-c2cccs2)c1N
Fc1cc(F)c(CN2CC[NH2+]CC2)c2c1CCO2
CNC(=O)c1ccccc1C(=O)NCCCn1c(=O)c(C)cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3[NH3+])C2O[Si](C)(C)C(C)(C)C)c1=O
CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
CCNC(=[NH+]Cc1ccc(N2CCOCC2)cc1C(F)(F)F)N1CCCC1
COC(=O)C1c2ccsc2CCN1C(=O)c1ccccc1I
CC(C)C1CCC(C(=O)NC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C(C)C)CC1
CCCCCCC(CCCCCCCCCCC(=O)C1(O)OC(CO)C(O)C(O)C1[NH3+])Oc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-]
CC(C[NH2+]Cc1ccco1)N(C)CCN(C)C
NC(=[NH+]O)c1ccnc(OCc2ccc(Br)cc2)n1
Cc1cc(C)c(B(c2ccc(C(C)(C)C)cc2)c2ccc(-c3cccs3)s2)c(C)c1
Cc1c(C)c2c(c(C)c1O)CCC(C)(CC[S+]1C=CCCC1)O2
Cc1[nH]cnc1-c1cc2nccc(Oc3ccc(N)cc3F)c2s1
C=CCOc1ccccc1C(=O)NNC(=O)C=Cc1ccccc1OC
Nn1c(C2CC2)nc2cc(F)ccc21
CC1CC(C)CC(Oc2ccc(Br)cc2C(C)[NH3+])C1
Cc1nn(C)c(NC(=O)C(C)[NH3+])c1Br
COC(=O)c1ccc(C=C(CNc2cnc3ccccc3c2)CN2CCCC2=O)cc1
COC(=O)c1ccc(C(=O)N(CC[NH+]2CCOCC2)c2nc3cc(C)cc(C)c3s2)cc1
CCC(C)C(=O)Nc1nnc(CCNC(=O)c2cccc(Br)c2)s1
CCOCCOP(=O)([O-])OC1C(COC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)OC(n2ccc(=O)[nH]c2=O)C1OC1(OC)CCOCC1
CCOC(=O)C[N+]1=C(CN(C)Cc2ccccc2)N=C2C1C(=O)N(C)C(=O)N2C
COCCC(=O)NCCNC(=O)c1ccc(-c2ccccc2)cc1
COc1ccc(-c2c(C)oc3cc(OCC(=O)Nc4ccc(OC)cc4OC)ccc3c2=O)cc1
Cc1cc(=O)n(-c2nc(-c3ccccc3)cc(-c3cccnc3)n2)[nH]1
C=C1C(C(C)CCC)CC(C)C2=CC(=O)C=CC12C
Cc1ccc(C(=O)Nc2cccc(F)c2)cc1NC(=O)C[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2cc(C(=O)NC3CCCCC3)ccc2C)CC1
O=C(NC1CCN(c2ccccc2)CC1)N(Cc1ccccc1)Cc1ccco1
CS1(NN=CC[NH+]2CCN(c3ccccc3)CC2)C=C1c1ccccc1
CCOc1ccccc1CCCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
O=C([O-])C=Cc1cccc2c1OCC2
Cc1ccc(NC(=O)c2ccc(C)c(NC(=O)C(C)[NH+]3CCC(C(=O)NCCC(=O)Nc4c(C)cc(Br)cc4C)CC3)c2)c(F)c1
CCc1nnc(C2CN(c3nc(C4CC4)ns3)CCO2)o1
Clc1ccc2c(c1)Oc1c(Cl)c3c(c(Cl)c1=N2)Oc1cc(Cl)ccc1N=3
[NH3+]CC(C1CCCCC1)N1CCC(N2CCOCC2)C1
O=C(OC1C(COC2OC(COCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)OC(Sc2ccc([N+](=O)[O-])cn2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
O=C(NC(c1ccccc1)c1ccccc1)c1cccc(OCc2ccccc2Cl)c1
O=C([O-])C1CCN(C(=O)c2ccccc2O)CC1C(=O)[O-]
CC(=O)N(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(N)cc1
CN(CC[NH2+]C1CC1)Cc1ccc2oc(=O)[nH]c2c1
Cc1nc2ccccc2n1CC(=O)N1CCC2(CC1)OCCCC2O
CCOCC(=O)NCC1CCOC1C(C)(C)C
O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)[O-])cc1
CCC(C)[NH+](CC)CC1(CBr)CCCCC1
Fc1ccc(OCCON=Cc2cccs2)cc1
CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc12
O=C(c1ccc2c(c1)OCCO2)N(CCCn1ccnc1)c1nc2c(Cl)cccc2s1
CCn1c(=O)n(CCC(=O)NCC(=O)NCc2ccccc2)c2ccccc21
CCc1ccc(Cl)c(CC)c1NC(=O)c1ccccc1OC(F)F
Nc1cc2c(CCl)c(N)ccc2s1
Cc1nc(NCc2nccs2)ccc1Br
COc1ccc(-c2ccn(C)c2N)cc1
CCc1c(C)[nH]c(CSC)nc1=S
C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccccc1
COc1ccccc1C(=O)Nc1cc(NC(=O)C(NC(=O)C2CC[NH+](CC(=O)Nc3ccc(C(=O)Nc4ccc(C)cc4F)cc3C)CC2)C(C)C)ccc1F
CCCOc1ccc(S(=O)(=O)NCC(O)c2ccc(N(C)C)cc2)cc1
CC1(C)CN(CC[NH2+]CCc2ccsc2)CC(C)(C)O1
CCCCCCCCCCC(=O)Nc1nc2ccccc2s1
CC(=O)NC1CCN(c2cc(Nc3nc(C(=O)Nc4c(C)cccc4Cl)cs3)nc(C)n2)C1
Cc1cc(C[NH2+]CC(C)C)cc(N2CCCCCC2)n1
BC(CCC1C(O)CC(OC)C1CC=CCCCC(=O)[O-])OC
CNc1cc[nH+]cc1C(=O)N1CCCC(C)(OC)C1
CCC([NH3+])c1nc(-c2ccc(F)c(C)c2)cs1

COCCn1c(C[NH3+])nnc1C1CC([NH3+])C1

CCc1cc(C)cc(C(C)CC)c1O

O=[N+]([O-])c1ccc(NCCO)c(NCc2noc(C3CC3)n2)c1

CCC1(C(=O)OOc2ccc(Cl)c(F)c2)CCCn2c(-c3ccc(-c4cnc(C)o4)c(OC)c3)nnc21

CC1C[NH2+]CC(NC(=O)c2ccc(O)c(O)c2)C1

O=C(c1cnc2ccccn2c1=O)N1CCN(c2ccccc2)C(=O)C1

CC([NH3+])C(=O)NCC(c1ccc(Cl)cc1)[NH+]1CCOC(C)(C)C1

CSc1ccc2c(c1)C1OC(CO)CCC1C(c1cccc(O)c1)N2

[NH3+]C(CC(=O)[O-])NC(=O)c1ccc(N2CCN(C3=[NH+]CCCN3)CC2)c(F)c1

COc1ccccc1-c1csc(C2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)n1

CN(c1ccc(SC(=O)[O-])nc1)[Si](C)(C)C

Cc1c(C)n(C2CCCC2)c2ncnc(OC3CC[NH+](Cc4ccccn4)CC3)c12

CC(C)OC(=O)CS(=O)C(C)(C)C

C[NH+](C)C(c1ccc(Cl)cc1)C1CCC(CNC(=O)Oc2csc3ccccc23)CC1

CC1=C(C#N)C(c2cccc(C(=O)Nc3cccc(C)n3)c2)C(C#N)=C(C)N1

Cc1ccc(Br)cc1OCc1ccc(C(=O)[O-])cc1Cl

C#CCCCNc1ccnc(Cl)c1[N+](=O)[O-]

Cn1ncc(-c2c[nH]c(=S)cn2)n1

O=C(c1cnccn1)N1CCCCC1c1nc2ccccc2s1

CCC(CC(C)C(=O)OCC[N+](C)(C)CC)C(N)=O

NC(=O)Nc1ccc(CNC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1

COc1ccccc1C=C1C(=O)N(c2cc(C)cc(C)c2)C(c2cccc([N+](=O)[O-])c2)S1(=O)=O

COCCN1C(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O

CC(=O)c1ccc(-n2nc(C)c(Cl)c2C)cc1[N+](=O)[O-]

O=C(Cc1ccon1)NC1CC[NH+](C2CC2)CC1

CCS(=O)(=O)CCCOC(=O)c1c(N)cccc1Cl

C[NH+](Cc1cccc2c1NCC2)CC1CCCOC1

CCC(CC)N(CCBr)c1ccc(C(F)(F)F)cc1F

CCOC(=O)CC1([NH2+]Cc2ccc(OCC3CC3)cc2)CC1

Cc1cccc(C(=O)Nc2cccc(C[NH+]3CCSCC3)c2)c1[N+](=O)[O-]

C[NH+]1C2CCC1CC(C([NH3+])C1CC1)C2

CCCn1ncc(OC)c1C(O)c1occc1C

CN(C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)C1CCCCC1

CC(C)(C)NC(=O)OCC(C)(C)c1ncc(C(F)(F)F)cc1Cl

CC(C)OC(=O)C1C2CC(C1C(=O)OC(C)C)C(S(=O)(=O)[O-])C2

C[NH2+]CCc1ccccc1C(=O)NC(C)c1nn[n-]n1

Cc1cc(I)ccc1NC(=O)C(Cc1ccccc1)NC(=O)Oc1ccccc1

Cn1nc(-c2ccc(Cl)s2)c(-c2cccs2)c1N

Fc1cc(F)c(CN2CC[NH2+]CC2)c2c1CCO2

CNC(=O)c1ccccc1C(=O)NCCCn1c(=O)c(C)cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3[NH3+])C2O[Si](C)(C)C(C)(C)C)c1=O

CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O

CCNC(=[NH+]Cc1ccc(N2CCOCC2)cc1C(F)(F)F)N1CCCC1

COC(=O)C1c2ccsc2CCN1C(=O)c1ccccc1I

CC(C)C1CCC(C(=O)NC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C(C)C)CC1

CCCCCCC(CCCCCCCCCCC(=O)C1(O)OC(CO)C(O)C(O)C1[NH3+])Oc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-]

CC(C[NH2+]Cc1ccco1)N(C)CCN(C)C

NC(=[NH+]O)c1ccnc(OCc2ccc(Br)cc2)n1

Cc1cc(C)c(B(c2ccc(C(C)(C)C)cc2)c2ccc(-c3cccs3)s2)c(C)c1

Cc1c(C)c2c(c(C)c1O)CCC(C)(CC[S+]1C=CCCC1)O2

Cc1[nH]cnc1-c1cc2nccc(Oc3ccc(N)cc3F)c2s1

C=CCOc1ccccc1C(=O)NNC(=O)C=Cc1ccccc1OC

Nn1c(C2CC2)nc2cc(F)ccc21

CC1CC(C)CC(Oc2ccc(Br)cc2C(C)[NH3+])C1

Cc1nn(C)c(NC(=O)C(C)[NH3+])c1Br

COC(=O)c1ccc(C=C(CNc2cnc3ccccc3c2)CN2CCCC2=O)cc1

COC(=O)c1ccc(C(=O)N(CC[NH+]2CCOCC2)c2nc3cc(C)cc(C)c3s2)cc1

CCC(C)C(=O)Nc1nnc(CCNC(=O)c2cccc(Br)c2)s1

CCOCCOP(=O)([O-])OC1C(COC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)OC(n2ccc(=O)[nH]c2=O)C1OC1(OC)CCOCC1

CCOC(=O)C[N+]1=C(CN(C)Cc2ccccc2)N=C2C1C(=O)N(C)C(=O)N2C

COCCC(=O)NCCNC(=O)c1ccc(-c2ccccc2)cc1

COc1ccc(-c2c(C)oc3cc(OCC(=O)Nc4ccc(OC)cc4OC)ccc3c2=O)cc1

Cc1cc(=O)n(-c2nc(-c3ccccc3)cc(-c3cccnc3)n2)[nH]1

C=C1C(C(C)CCC)CC(C)C2=CC(=O)C=CC12C

Cc1ccc(C(=O)Nc2cccc(F)c2)cc1NC(=O)C[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2cc(C(=O)NC3CCCCC3)ccc2C)CC1

O=C(NC1CCN(c2ccccc2)CC1)N(Cc1ccccc1)Cc1ccco1

CS1(NN=CC[NH+]2CCN(c3ccccc3)CC2)C=C1c1ccccc1

CCOc1ccccc1CCCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1

O=C([O-])C=Cc1cccc2c1OCC2

Cc1ccc(NC(=O)c2ccc(C)c(NC(=O)C(C)[NH+]3CCC(C(=O)NCCC(=O)Nc4c(C)cc(Br)cc4C)CC3)c2)c(F)c1

CCc1nnc(C2CN(c3nc(C4CC4)ns3)CCO2)o1

Clc1ccc2c(c1)Oc1c(Cl)c3c(c(Cl)c1=N2)Oc1cc(Cl)ccc1N=3

[NH3+]CC(C1CCCCC1)N1CCC(N2CCOCC2)C1

O=C(OC1C(COC2OC(COCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)OC(Sc2ccc([N+](=O)[O-])cn2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1

O=C(NC(c1ccccc1)c1ccccc1)c1cccc(OCc2ccccc2Cl)c1

O=C([O-])C1CCN(C(=O)c2ccccc2O)CC1C(=O)[O-]

CC(=O)N(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(N)cc1

CN(CC[NH2+]C1CC1)Cc1ccc2oc(=O)[nH]c2c1

Cc1nc2ccccc2n1CC(=O)N1CCC2(CC1)OCCCC2O

CCOCC(=O)NCC1CCOC1C(C)(C)C

O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)[O-])cc1

CCC(C)[NH+](CC)CC1(CBr)CCCCC1

Fc1ccc(OCCON=Cc2cccs2)cc1

CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc12

O=C(c1ccc2c(c1)OCCO2)N(CCCn1ccnc1)c1nc2c(Cl)cccc2s1

CCn1c(=O)n(CCC(=O)NCC(=O)NCc2ccccc2)c2ccccc21

CCc1ccc(Cl)c(CC)c1NC(=O)c1ccccc1OC(F)F

Nc1cc2c(CCl)c(N)ccc2s1

Cc1nc(NCc2nccs2)ccc1Br

COc1ccc(-c2ccn(C)c2N)cc1

CCc1c(C)[nH]c(CSC)nc1=S

C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccccc1

COc1ccccc1C(=O)Nc1cc(NC(=O)C(NC(=O)C2CC[NH+](CC(=O)Nc3ccc(C(=O)Nc4ccc(C)cc4F)cc3C)CC2)C(C)C)ccc1F

CCCOc1ccc(S(=O)(=O)NCC(O)c2ccc(N(C)C)cc2)cc1

CC1(C)CN(CC[NH2+]CCc2ccsc2)CC(C)(C)O1

CCCCCCCCCCC(=O)Nc1nc2ccccc2s1

CC(=O)NC1CCN(c2cc(Nc3nc(C(=O)Nc4c(C)cccc4Cl)cs3)nc(C)n2)C1

Cc1cc(C[NH2+]CC(C)C)cc(N2CCCCCC2)n1

BC(CCC1C(O)CC(OC)C1CC=CCCCC(=O)[O-])OC

CNc1cc[nH+]cc1C(=O)N1CCCC(C)(OC)C1

CCC([NH3+])c1nc(-c2ccc(F)c(C)c2)cs1