Derify/augmented_canonical_pubchem_13m · Datasets at Hugging Face

smiles stringlengths 3 806	canonical_smiles stringlengths 3 806
CCCCOc1cccc(C2C(c3ccc(OCC)c(OCC)c3)=C(O)C(=O)N2c2ccc(OC)cc2)c1	c1cc(OC)ccc1N1C(C(c2cc(OCC)c(cc2)OCC)=C(O)C1=O)c1cccc(c1)OCCCC
NC(=O)CONCc1ccc(F)cc1C(F)(F)F	NC(=O)CONCc1ccc(F)cc1C(F)(F)F
COC1CC[NH+](CCCC2CC[NH2+]CC2)C1	COC1CC[NH+](CCCC2CC[NH2+]CC2)C1
COC(=O)C(C)C(C)[NH2+]Cc1ccc(O)cc1	c1(C[NH2+]C(C)C(C(OC)=O)C)ccc(O)cc1
CC(C)Oc1ccc(C(C)NC(=O)CCn2cnc3ccccc3c2=O)cc1	CC(C)Oc1ccc(C(C)NC(=O)CCn2cnc3ccccc3c2=O)cc1
CC=CCN1CC[NH2+]CCC1C	CC=CCN1CC[NH2+]CCC1C
CN(C(=O)c1cccc(F)c1)c1ccc(N)cc1C(=O)[O-]	CN(C(=O)c1cccc(F)c1)c1ccc(N)cc1C(=O)[O-]
CCCCCn1ncc(C#N)c1NC1=CC(=O)C(C)CC1	CCCCCn1ncc(C#N)c1NC1=CC(=O)C(C)CC1
C=CCCC(=O)N1CCN(C(=O)CCC=C)C(c2nccn2C)C1	C=CCCC(=O)N1CCN(C(=O)CCC=C)C(c2nccn2C)C1
C[NH2+]C(c1ccc(OC)c(Br)c1OC)C1CCC(C)C1	C[NH2+]C(c1ccc(OC)c(Br)c1OC)C1CCC(C)C1
COc1ccccc1CCC(CC(=O)[O-])[NH2+]Cc1ccccc1	COc1ccccc1CCC(CC(=O)[O-])[NH2+]Cc1ccccc1
CCC(C)CC(C)CCC(C)C(CC)CC(C)CC	CCC(C)CC(C)CCC(C)C(CC)CC(C)CC
CCCCC#Cc1c(C=O)oc2ccccc12	o1c2ccccc2c(c1C=O)C#CCCCC
Cc1ccccc1CNC(=O)c1ccnc(N(C)CCc2ccncc2)c1	c1(C)c(cccc1)CNC(=O)c1cc(ncc1)N(CCc1ccncc1)C
O=C(CCl)Cc1noc2ccccc12	O=C(CCl)Cc1noc2ccccc12
COc1cc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)c(Br)c(OC)c1OC	COc1cc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)c(Br)c(OC)c1OC
CC(C)C(CCO)NC(=O)Nc1ccccc1	N(C(NC(CCO)C(C)C)=O)c1ccccc1
O=S(=O)(c1ccc(N2CCOCC2)nc1)N1CCc2ccccc2C1	O=S(=O)(c1ccc(N2CCOCC2)nc1)N1CCc2ccccc2C1
CCOC(=O)CC1=Cc2cc(OCCC[NH+]3CCN(C(=O)OC(C)(C)C)CC3)ccc2CN(CCc2ccccc2)C1=O	c12c(C=C(C(N(CCc3ccccc3)C1)=O)CC(=O)OCC)cc(cc2)OCCC[NH+]1CCN(C(=O)OC(C)(C)C)CC1
CCOC(=O)c1nc(C)n(CCc2ccsc2)c1N	C(c1ccsc1)Cn1c(C)nc(c1N)C(=O)OCC
Cc1ccc([N+](=O)[O-])cc1c1nc(=O)cc(C(C)C)[nH]1	Cc1ccc([N+](=O)[O-])cc1-c1nc(=O)cc(C(C)C)[nH]1
Nc1nonc1C(=O)NN=Cc1cc2c(s1)CCCCC2	Nc1nonc1C(=O)NN=Cc1cc2c(s1)CCCCC2
CC(C)(C)c1csc(C([NH3+])c2cc(F)ccc2F)n1	c1c(ccc(c1C([NH3+])c1scc(C(C)(C)C)n1)F)F
Nc1cnc(Cl)nc1CO	Nc1cnc(Cl)nc1CO
Cc1cc(OCC(=O)NC2CCS(=O)(=O)C2)ccc1C(C)C	Cc1cc(OCC(=O)NC2CCS(=O)(=O)C2)ccc1C(C)C
CC(=O)N1C2CCC1c1c(Nc3cccc(F)c3)n[nH]c1C2	C1C2c3c(Nc4cccc(c4)F)n[nH]c3CC(N2C(=O)C)C1
CCN1CCCC1CN(C)C1(C[NH3+])CCN(C)C1	CCN1CCCC1CN(C)C1(C[NH3+])CCN(C)C1
CCc1[nH+]ccn1c1nc(N)cn2ccnc12	CCc1[nH+]ccn1-c1nc(N)cn2ccnc12
CC(c1ccccn1)n1ccnc1Nc1ccccc1	CC(c1ccccn1)n1ccnc1Nc1ccccc1
COc1c(CCl)cc(OC(F)(F)F)nc1C(F)F	COc1c(CCl)cc(OC(F)(F)F)nc1C(F)F
Cc1ccccc1C(=O)Nc1ccc(C2OCC(=O)N(C3CCOCC3)C2CO)cc1	Cc1ccccc1C(=O)Nc1ccc(C2OCC(=O)N(C3CCOCC3)C2CO)cc1
COc1cccc(F)c1C([NH3+])c1cc(Br)ccc1F	COc1cccc(F)c1C([NH3+])c1cc(Br)ccc1F
CCC(=O)Nc1nnc(SCC(=O)Nc2nccs2)s1	CCC(=O)Nc1nnc(SCC(=O)Nc2nccs2)s1
Cc1ncc(C[NH+]2CCOC(c3cc(C(=O)NCC(C)C)c4ccccc4n3)C2)s1	Cc1ncc(C[NH+]2CCOC(c3cc(C(=O)NCC(C)C)c4ccccc4n3)C2)s1
Cn1cnc(C(=O)N2CCC[NH+](CC(=O)[O-])CC2)c1	Cn1cnc(C(=O)N2CCC[NH+](CC(=O)[O-])CC2)c1
C=CCOc1c(OCCNC(=O)OCCCC)cccc1C(=O)CP(=O)([O-])[O-]	C=CCOc1c(OCCNC(=O)OCCCC)cccc1C(=O)CP(=O)([O-])[O-]
COc1ccc(OC)c2c1C[NH+](Cc1cccc(N)c1)CC2O	COc1ccc(OC)c2c1C[NH+](Cc1cccc(N)c1)CC2O
CCCCN(C(=O)Cc1cc(OC)ccc1OC)c1ccccc1	CCCCN(C(=O)Cc1cc(OC)ccc1OC)c1ccccc1
COC1(c2ccsc2C(O)c2ccccc2)C=CC(c2ccccc2)C=C1	COC1(c2ccsc2C(O)c2ccccc2)C=CC(c2ccccc2)C=C1
Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c(O)c1	Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c(O)c1
Oc1ccccc1CC1[NH2+]CCc2c1ccc(F)c2O	Oc1ccccc1CC1[NH2+]CCc2c1ccc(F)c2O
Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1	N(C(=O)CNS(=O)(c1ccc(C)cc1)=O)c1ccc(Cl)c(c1)C(F)(F)F
O=C([O-])C1CCN(C(=O)NC(c2ccccc2)C2CC2)C1	O=C([O-])C1CCN(C(=O)NC(c2ccccc2)C2CC2)C1
CCC=CC=CC=CC=CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC([NH3+])C(=O)[O-]	CCC=CC=CC=CC=CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC([NH3+])C(=O)[O-]
CCOc1ccccc1N1C(=O)C(=Cc2ccccc2OCC(=O)[O-])SC1=S	CCOc1ccccc1N1C(=O)C(=Cc2ccccc2OCC(=O)[O-])SC1=S
CC(C[NH3+])CCc1nc(C2C[NH+]3CCCC3CO2)no1	C1OC(C[NH+]2CCCC21)c1noc(CCC(C)C[NH3+])n1
Cc1cc(CCNC(=O)CCC(=O)c2ccc3c(c2)OCCO3)no1	Cc1cc(CCNC(=O)CCC(=O)c2ccc3c(c2)OCCO3)no1
N#Cc1ccc(F)cc1COc1ccc([N+](=O)[O-])c(Cl)c1	N#Cc1ccc(F)cc1COc1ccc([N+](=O)[O-])c(Cl)c1
CC(NC(=O)C[NH+](C)C(C)c1nc2ccccc2s1)c1cccc(Cl)c1	CC(NC(=O)C[NH+](C)C(C)c1nc2ccccc2s1)c1cccc(Cl)c1
Cc1ccc(C)c(CNC(=O)CCc2nc(CS(=O)(=O)c3ccc(F)cc3)no2)c1	Cc1ccc(C)c(CNC(=O)CCc2nc(CS(=O)(=O)c3ccc(F)cc3)no2)c1
C#Cc1c(C=O)cccc1c1cnc[nH]1	C#Cc1c(C=O)cccc1-c1cnc[nH]1
Cc1cc(C(=O)NC2CCOC2)ccc1C#CCO	Cc1cc(C(=O)NC2CCOC2)ccc1C#CCO
COCCC(C(=O)Nc1ccn2ncc(C(=O)NCC(F)(F)F)c2c1)n1cc(OC)c(c2cc(Cl)ccc2C#N)cc1=O	COCCC(C(=O)Nc1ccn2ncc(C(=O)NCC(F)(F)F)c2c1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
O=C(CCCc1ccc(F)cc1)Nc1ccc2c(c1)N(C(=O)C1CC1)CC2	O=C(CCCc1ccc(F)cc1)Nc1ccc2c(c1)N(C(=O)C1CC1)CC2
CC(c1cccnc1)N(C)C(=O)NC1CCCC12CCOCC2	CC(c1cccnc1)N(C)C(=O)NC1CCCC12CCOCC2
CCOCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)N(C)C	CCOCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)N(C)C
CCCn1ncnc1CC(COCC(F)(F)F)NN	O(CC(NN)Cc1ncnn1CCC)CC(F)(F)F
O=C1CSC(c2ccccc2)C(=O)N1	O=C1CSC(c2ccccc2)C(=O)N1
COc1cc(I)c(C(=O)NCCOC2CCCCC2C)cc1OC	COc1cc(I)c(C(=O)NCCOC2CCCCC2C)cc1OC
COc1cccc(COCC(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)c1	COc1cccc(COCC(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)c1
CCOc1ccc(NC(=O)C(=O)NN=Cc2ccc(OCC(N)=O)cc2)cc1	CCOc1ccc(NC(=O)C(=O)NN=Cc2ccc(OCC(N)=O)cc2)cc1
NC(=O)c1ccccc1NC(=S)NC(=O)C=Cc1ccc(Cl)cc1Cl	NC(=O)c1ccccc1NC(=S)NC(=O)C=Cc1ccc(Cl)cc1Cl
COc1c(N)cc(S(=O)(=O)N(C)CC2CC2C)cc1F	COc1c(N)cc(S(=O)(=O)N(C)CC2CC2C)cc1F
C[NH2+]C(Cc1ccc(F)cc1F)c1ccc(C)c(Cl)c1	C[NH2+]C(Cc1ccc(F)cc1F)c1ccc(C)c(Cl)c1
O=C(c1cc(N2CCC(n3c(=O)[nH]c4ncccc43)CC2)cc(=O)[nH]1)N1CCc2cc(F)ccc21	O=C(c1cc(N2CCC(n3c(=O)[nH]c4ncccc43)CC2)cc(=O)[nH]1)N1CCc2cc(F)ccc21
COC(=O)c1ncc2c(n1)[nH]c1cc(c3c(C)noc3C)cnc12	COC(=O)c1ncc2c(n1)[nH]c1cc(-c3c(C)noc3C)cnc12
CCCCC[NH2+]CCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1	CCCCC[NH2+]CCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1
CC1CC1N1CC(NC(=O)N2CCCCC2c2ccnn2C)CC1=O	CC1CC1N1CC(NC(=O)N2CCCCC2c2ccnn2C)CC1=O
Cc1cnc(C[NH2+]C(C)c2ccc3ccccc3c2)s1	Cc1cnc(C[NH2+]C(C)c2ccc3ccccc3c2)s1
CCN(CC1CC1)C(=O)c1cc(N)c[nH]1	CCN(CC1CC1)C(=O)c1cc(N)c[nH]1
CC(C)C1=C(C(C)C)C(c2ccc(F)cc2)=CCC1	CC(C)C1=C(C(C)C)C(c2ccc(F)cc2)=CCC1
N#Cc1ccc(N(C(=O)[O-])c2ccccc2)cc1F	c1ccccc1N(C([O-])=O)c1ccc(C#N)c(c1)F
[N-]=[N+]=NC1CCC(NC(=O)[O-])CC1	[N-]=[N+]=NC1CCC(NC(=O)[O-])CC1
Fc1ccc(C(Cl)c2ccc(Cl)s2)c(Br)c1	c1cc(Cl)sc1C(Cl)c1c(cc(cc1)F)Br
O=C(CCC(NS(=O)(=O)c1ccc(c2ccccc2)cc1)C(=O)[O-])Nc1ccc(F)cc1	O=C(CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)[O-])Nc1ccc(F)cc1
CC(=O)C(NC(=O)C(O)C(C)(C)CO)C(=O)[O-]	CC(=O)C(NC(=O)C(O)C(C)(C)CO)C(=O)[O-]
COC(=O)c1ccc(COC(=O)c2ccc(Cl)c(N)c2)cc1	COC(=O)c1ccc(COC(=O)c2ccc(Cl)c(N)c2)cc1
Cc1cc2[nH]c(C(=O)[O-])c(C)c2c(C)c1Oc1ccc(O)c(c2ccc(F)cc2)c1	Cc1cc2[nH]c(C(=O)[O-])c(C)c2c(C)c1Oc1ccc(O)c(-c2ccc(F)cc2)c1
Cc1ccc(Oc2ccc(N3C(=O)C4C5C=CC(C6C(=O)N(C)C(=O)C56)C4C3=O)cc2C)c(C)c1	Cc1ccc(Oc2ccc(N3C(=O)C4C5C=CC(C6C(=O)N(C)C(=O)C56)C4C3=O)cc2C)c(C)c1
Cc1c(C(F)(F)F)cc(OC(F)(F)F)[nH]c1=O	C(Oc1[nH]c(c(c(C(F)(F)F)c1)C)=O)(F)(F)F
Fc1ccc(n2nc(c3ccccc3Cl)c(Cl)c2c2ccccc2Cl)cc1	Fc1ccc(-n2nc(-c3ccccc3Cl)c(Cl)c2-c2ccccc2Cl)cc1
C#CCOc1ccc(Br)cc1C=C(Sc1n[nH]c(C)n1)C(=O)[O-]	C#CCOc1ccc(Br)cc1C=C(Sc1n[nH]c(C)n1)C(=O)[O-]
COc1ccc(OCC(=O)Oc2ccc3oc4ccccc4c3c2)cc1	c1cc2oc3ccccc3c2cc1OC(COc1ccc(cc1)OC)=O
CCCCCc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCc2ccccc2OC)CN3c2ccccc2)cc1	c1ccc(OC)c(c1)CCNC(CN1C(=O)C2(N(C1)c1ccccc1)CCN(C(=O)c1ccc(CCCCC)cc1)CC2)=O
O=C(CN1C(=O)C(=O)OC1=Cc1ccccc1)Nc1ccccc1	c1c(cccc1)C=C1N(CC(=O)Nc2ccccc2)C(C(O1)=O)=O
COC1CC(NC(=O)C2CCCC2C(=O)[O-])C1	C1CC(C(C(NC2CC(C2)OC)=O)C1)C(=O)[O-]
CCn1ccnc1C1OCCCC1NC(=O)NC1CCOC2(CCOC2)C1	CCn1ccnc1C1OCCCC1NC(=O)NC1CCOC2(CCOC2)C1
O=C(NCc1ccc(S(=O)(=O)c2ccc(c3ccccc3)cc2)cc1)c1cc2cnccc2[nH]1	O=C(NCc1ccc(S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1)c1cc2cnccc2[nH]1
O=C(NCCN1CC[NH+](CC(=O)N2CCC(c3ccccc3)=N2)CC1)c1ccco1	c1(C2=NN(C(=O)C[NH+]3CCN(CC3)CCNC(c3occc3)=O)CC2)ccccc1
COCCCN(C)c1cccc(C[NH3+])n1	COCCCN(C)c1cccc(C[NH3+])n1
O=C1c2cc(O)c(O)cc2Oc2ccccc2C1Br	O=C1c2cc(O)c(O)cc2Oc2ccccc2C1Br
COc1ccc(CN=CC(C)(C)C)cc1	COc1ccc(CN=CC(C)(C)C)cc1
CN(Cc1cc(F)c(F)c(F)c1)C(=O)Cc1ccc2c(c1)OCO2	CN(Cc1cc(F)c(F)c(F)c1)C(=O)Cc1ccc2c(c1)OCO2
Nc1cc2sc(NC(=O)C(Cc3ccc(C(=O)NCCC(=O)[O-])cc3)c3ccc(C4=CCCCC4)cc3)nc2cc1C(F)(F)F	Nc1cc2sc(NC(=O)C(Cc3ccc(C(=O)NCCC(=O)[O-])cc3)c3ccc(C4=CCCCC4)cc3)nc2cc1C(F)(F)F
CC(Sc1nncn1c1ccccc1)C(=O)c1ccc(F)c(F)c1	CC(Sc1nncn1-c1ccccc1)C(=O)c1ccc(F)c(F)c1
N#Cc1ccc(NC(=O)Cn2cccc2C(=O)[O-])c(Br)c1	N#Cc1ccc(NC(=O)Cn2cccc2C(=O)[O-])c(Br)c1
COc1cc(Cl)ccc1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1	c1cc(C(=O)N2CCN(c3c(C)ccc(c3)Cl)CC2)c(cc1Cl)OC
O=C(NCc1ncn[nH]1)C1(Cc2nc3ccccc3[nH]2)CCCC1	c1cc2[nH]c(CC3(C(=O)NCc4ncn[nH]4)CCCC3)nc2cc1
CC1(CC(F)(F)F)CC(O)c2cc(O)ccc2O1	CC1(CC(F)(F)F)CC(O)c2cc(O)ccc2O1
O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])cc1	O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])cc1

CCCCOc1cccc(C2C(c3ccc(OCC)c(OCC)c3)=C(O)C(=O)N2c2ccc(OC)cc2)c1

c1cc(OC)ccc1N1C(C(c2cc(OCC)c(cc2)OCC)=C(O)C1=O)c1cccc(c1)OCCCC

NC(=O)CONCc1ccc(F)cc1C(F)(F)F

COC1CC[NH+](CCCC2CC[NH2+]CC2)C1

COC(=O)C(C)C(C)[NH2+]Cc1ccc(O)cc1

c1(C[NH2+]C(C)C(C(OC)=O)C)ccc(O)cc1

CC(C)Oc1ccc(C(C)NC(=O)CCn2cnc3ccccc3c2=O)cc1

CC=CCN1CC[NH2+]CCC1C

CN(C(=O)c1cccc(F)c1)c1ccc(N)cc1C(=O)[O-]

CCCCCn1ncc(C#N)c1NC1=CC(=O)C(C)CC1

C=CCCC(=O)N1CCN(C(=O)CCC=C)C(c2nccn2C)C1

C[NH2+]C(c1ccc(OC)c(Br)c1OC)C1CCC(C)C1

COc1ccccc1CCC(CC(=O)[O-])[NH2+]Cc1ccccc1

CCC(C)CC(C)CCC(C)C(CC)CC(C)CC

CCCCC#Cc1c(C=O)oc2ccccc12

o1c2ccccc2c(c1C=O)C#CCCCC

Cc1ccccc1CNC(=O)c1ccnc(N(C)CCc2ccncc2)c1

c1(C)c(cccc1)CNC(=O)c1cc(ncc1)N(CCc1ccncc1)C

O=C(CCl)Cc1noc2ccccc12

COc1cc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)c(Br)c(OC)c1OC

CC(C)C(CCO)NC(=O)Nc1ccccc1

N(C(NC(CCO)C(C)C)=O)c1ccccc1

O=S(=O)(c1ccc(N2CCOCC2)nc1)N1CCc2ccccc2C1

CCOC(=O)CC1=Cc2cc(OCCC[NH+]3CCN(C(=O)OC(C)(C)C)CC3)ccc2CN(CCc2ccccc2)C1=O

c12c(C=C(C(N(CCc3ccccc3)C1)=O)CC(=O)OCC)cc(cc2)OCCC[NH+]1CCN(C(=O)OC(C)(C)C)CC1

CCOC(=O)c1nc(C)n(CCc2ccsc2)c1N

C(c1ccsc1)Cn1c(C)nc(c1N)C(=O)OCC

Cc1ccc([N+](=O)[O-])cc1c1nc(=O)cc(C(C)C)[nH]1

Cc1ccc([N+](=O)[O-])cc1-c1nc(=O)cc(C(C)C)[nH]1

Nc1nonc1C(=O)NN=Cc1cc2c(s1)CCCCC2

CC(C)(C)c1csc(C([NH3+])c2cc(F)ccc2F)n1

c1c(ccc(c1C([NH3+])c1scc(C(C)(C)C)n1)F)F

Nc1cnc(Cl)nc1CO

Cc1cc(OCC(=O)NC2CCS(=O)(=O)C2)ccc1C(C)C

CC(=O)N1C2CCC1c1c(Nc3cccc(F)c3)n[nH]c1C2

C1C2c3c(Nc4cccc(c4)F)n[nH]c3CC(N2C(=O)C)C1

CCN1CCCC1CN(C)C1(C[NH3+])CCN(C)C1

CCc1[nH+]ccn1c1nc(N)cn2ccnc12

CCc1[nH+]ccn1-c1nc(N)cn2ccnc12

CC(c1ccccn1)n1ccnc1Nc1ccccc1

COc1c(CCl)cc(OC(F)(F)F)nc1C(F)F

Cc1ccccc1C(=O)Nc1ccc(C2OCC(=O)N(C3CCOCC3)C2CO)cc1

COc1cccc(F)c1C([NH3+])c1cc(Br)ccc1F

CCC(=O)Nc1nnc(SCC(=O)Nc2nccs2)s1

Cc1ncc(C[NH+]2CCOC(c3cc(C(=O)NCC(C)C)c4ccccc4n3)C2)s1

Cn1cnc(C(=O)N2CCC[NH+](CC(=O)[O-])CC2)c1

C=CCOc1c(OCCNC(=O)OCCCC)cccc1C(=O)CP(=O)([O-])[O-]

COc1ccc(OC)c2c1C[NH+](Cc1cccc(N)c1)CC2O

CCCCN(C(=O)Cc1cc(OC)ccc1OC)c1ccccc1

COC1(c2ccsc2C(O)c2ccccc2)C=CC(c2ccccc2)C=C1

Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c(O)c1

Oc1ccccc1CC1[NH2+]CCc2c1ccc(F)c2O

Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1

N(C(=O)CNS(=O)(c1ccc(C)cc1)=O)c1ccc(Cl)c(c1)C(F)(F)F

O=C([O-])C1CCN(C(=O)NC(c2ccccc2)C2CC2)C1

CCC=CC=CC=CC=CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC([NH3+])C(=O)[O-]

CCOc1ccccc1N1C(=O)C(=Cc2ccccc2OCC(=O)[O-])SC1=S

CC(C[NH3+])CCc1nc(C2C[NH+]3CCCC3CO2)no1

C1OC(C[NH+]2CCCC21)c1noc(CCC(C)C[NH3+])n1

Cc1cc(CCNC(=O)CCC(=O)c2ccc3c(c2)OCCO3)no1

N#Cc1ccc(F)cc1COc1ccc([N+](=O)[O-])c(Cl)c1

CC(NC(=O)C[NH+](C)C(C)c1nc2ccccc2s1)c1cccc(Cl)c1

Cc1ccc(C)c(CNC(=O)CCc2nc(CS(=O)(=O)c3ccc(F)cc3)no2)c1

C#Cc1c(C=O)cccc1c1cnc[nH]1

C#Cc1c(C=O)cccc1-c1cnc[nH]1

Cc1cc(C(=O)NC2CCOC2)ccc1C#CCO

COCCC(C(=O)Nc1ccn2ncc(C(=O)NCC(F)(F)F)c2c1)n1cc(OC)c(c2cc(Cl)ccc2C#N)cc1=O

COCCC(C(=O)Nc1ccn2ncc(C(=O)NCC(F)(F)F)c2c1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O

O=C(CCCc1ccc(F)cc1)Nc1ccc2c(c1)N(C(=O)C1CC1)CC2

CC(c1cccnc1)N(C)C(=O)NC1CCCC12CCOCC2

CCOCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)N(C)C

CCCn1ncnc1CC(COCC(F)(F)F)NN

O(CC(NN)Cc1ncnn1CCC)CC(F)(F)F

O=C1CSC(c2ccccc2)C(=O)N1

COc1cc(I)c(C(=O)NCCOC2CCCCC2C)cc1OC

COc1cccc(COCC(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)c1

CCOc1ccc(NC(=O)C(=O)NN=Cc2ccc(OCC(N)=O)cc2)cc1

NC(=O)c1ccccc1NC(=S)NC(=O)C=Cc1ccc(Cl)cc1Cl

COc1c(N)cc(S(=O)(=O)N(C)CC2CC2C)cc1F

C[NH2+]C(Cc1ccc(F)cc1F)c1ccc(C)c(Cl)c1

O=C(c1cc(N2CCC(n3c(=O)[nH]c4ncccc43)CC2)cc(=O)[nH]1)N1CCc2cc(F)ccc21

COC(=O)c1ncc2c(n1)[nH]c1cc(c3c(C)noc3C)cnc12

COC(=O)c1ncc2c(n1)[nH]c1cc(-c3c(C)noc3C)cnc12

CCCCC[NH2+]CCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1

CC1CC1N1CC(NC(=O)N2CCCCC2c2ccnn2C)CC1=O

Cc1cnc(C[NH2+]C(C)c2ccc3ccccc3c2)s1

CCN(CC1CC1)C(=O)c1cc(N)c[nH]1

CC(C)C1=C(C(C)C)C(c2ccc(F)cc2)=CCC1

N#Cc1ccc(N(C(=O)[O-])c2ccccc2)cc1F

c1ccccc1N(C([O-])=O)c1ccc(C#N)c(c1)F

[N-]=[N+]=NC1CCC(NC(=O)[O-])CC1

Fc1ccc(C(Cl)c2ccc(Cl)s2)c(Br)c1

c1cc(Cl)sc1C(Cl)c1c(cc(cc1)F)Br

O=C(CCC(NS(=O)(=O)c1ccc(c2ccccc2)cc1)C(=O)[O-])Nc1ccc(F)cc1

O=C(CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)[O-])Nc1ccc(F)cc1

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

COC(=O)c1ccc(COC(=O)c2ccc(Cl)c(N)c2)cc1

Cc1cc2[nH]c(C(=O)[O-])c(C)c2c(C)c1Oc1ccc(O)c(c2ccc(F)cc2)c1

Cc1cc2[nH]c(C(=O)[O-])c(C)c2c(C)c1Oc1ccc(O)c(-c2ccc(F)cc2)c1

Cc1ccc(Oc2ccc(N3C(=O)C4C5C=CC(C6C(=O)N(C)C(=O)C56)C4C3=O)cc2C)c(C)c1

Cc1c(C(F)(F)F)cc(OC(F)(F)F)[nH]c1=O

C(Oc1[nH]c(c(c(C(F)(F)F)c1)C)=O)(F)(F)F

Fc1ccc(n2nc(c3ccccc3Cl)c(Cl)c2c2ccccc2Cl)cc1

Fc1ccc(-n2nc(-c3ccccc3Cl)c(Cl)c2-c2ccccc2Cl)cc1

C#CCOc1ccc(Br)cc1C=C(Sc1n[nH]c(C)n1)C(=O)[O-]

COc1ccc(OCC(=O)Oc2ccc3oc4ccccc4c3c2)cc1

c1cc2oc3ccccc3c2cc1OC(COc1ccc(cc1)OC)=O

CCCCCc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCc2ccccc2OC)CN3c2ccccc2)cc1

c1ccc(OC)c(c1)CCNC(CN1C(=O)C2(N(C1)c1ccccc1)CCN(C(=O)c1ccc(CCCCC)cc1)CC2)=O

O=C(CN1C(=O)C(=O)OC1=Cc1ccccc1)Nc1ccccc1

c1c(cccc1)C=C1N(CC(=O)Nc2ccccc2)C(C(O1)=O)=O

COC1CC(NC(=O)C2CCCC2C(=O)[O-])C1

C1CC(C(C(NC2CC(C2)OC)=O)C1)C(=O)[O-]

CCn1ccnc1C1OCCCC1NC(=O)NC1CCOC2(CCOC2)C1

O=C(NCc1ccc(S(=O)(=O)c2ccc(c3ccccc3)cc2)cc1)c1cc2cnccc2[nH]1

O=C(NCc1ccc(S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1)c1cc2cnccc2[nH]1

O=C(NCCN1CC[NH+](CC(=O)N2CCC(c3ccccc3)=N2)CC1)c1ccco1

c1(C2=NN(C(=O)C[NH+]3CCN(CC3)CCNC(c3occc3)=O)CC2)ccccc1

COCCCN(C)c1cccc(C[NH3+])n1

O=C1c2cc(O)c(O)cc2Oc2ccccc2C1Br

COc1ccc(CN=CC(C)(C)C)cc1

CN(Cc1cc(F)c(F)c(F)c1)C(=O)Cc1ccc2c(c1)OCO2

Nc1cc2sc(NC(=O)C(Cc3ccc(C(=O)NCCC(=O)[O-])cc3)c3ccc(C4=CCCCC4)cc3)nc2cc1C(F)(F)F

CC(Sc1nncn1c1ccccc1)C(=O)c1ccc(F)c(F)c1

CC(Sc1nncn1-c1ccccc1)C(=O)c1ccc(F)c(F)c1

N#Cc1ccc(NC(=O)Cn2cccc2C(=O)[O-])c(Br)c1

COc1cc(Cl)ccc1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1

c1cc(C(=O)N2CCN(c3c(C)ccc(c3)Cl)CC2)c(cc1Cl)OC

O=C(NCc1ncn[nH]1)C1(Cc2nc3ccccc3[nH]2)CCCC1

c1cc2[nH]c(CC3(C(=O)NCc4ncn[nH]4)CCCC3)nc2cc1

CC1(CC(F)(F)F)CC(O)c2cc(O)ccc2O1

O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])cc1