AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
O=C(CNC(=O)c1ccc(Br)o1)NCc1ccc(NC(=O)C2CC2)cc1
CC(C)C(NC(=O)NC1c2ccccc2CC1O)c1ccc2c(c1)OCCO2
CCN(CC)C(=O)c1ccc(NC(=O)C[NH+]2CCC(C(=O)NC(C)C(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC2)c(C)c1
O=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2ccc(c3cc(Cl)ccc3Cl)o2)cc1
NC(=[NH+]OC(=O)c1ccc(COc2ccc(Br)cc2Cl)cc1)c1ccc(F)cc1
CCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1
Cc1ccc(C2=NC3(CC[NH+](C)CC3)N=C2SCC(=O)Nc2ccc(F)c(F)c2)cc1
COc1ccc(F)cc1C([NH3+])CSC1CCCC1
CCCCCCC=CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC=CCCCCCC)OC(C)=O
CC[Si](C)(C)O[Si](C)(C)CCCO
C#CCOCCn1cc(C(=O)[O-])nn1
CC1(COc2ccc3c(c2)ncn3c2ccc3cc(OC4OC(C(=O)[O-])C(O)C(O)C4O)cc(N4CCC([NH3+])CC4)c3n2)COC1
O=C(CN1C(=O)SC(=Cc2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O)N1CCCCC1
CC(C)(C)C(=O)OOC(=O)C(C)(C)C
CCCCOC(=O)CN1C(=O)C(=O)c2cc(CC)ccc21
C[NH2+]C(c1occc1C)C1CCC1
CCOC(=O)C(C#N)=Cc1cn(c2ccccc2)nc1c1cc2ccccc2oc1=O
C[Si](C)(OCc1cc(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
O=C(CC1CCS(=O)(=O)C1)N1CCN(C(=O)Nc2ccccc2)CC1
CCCCN(CCCC)S(=O)(=O)c1ccc([O-])c(C(=O)[O-])c1
CCC(CC)=NOC(NC(C)C)=[NH+]C(C)C
Cc1ccc(S(=O)(=O)NC2c3sccc3OC(C)(C)C2O)c(F)c1
Cc1ccc(c2nnc(C(C)Sc3nnc(Cc4cccs4)n3C3CC3)o2)cc1
CCC(C)N(CC)c1ccc(C#N)cc1C
c1ccc(c2nc(c3ccc(c4nc5ccccc5c(c5cccnc5)n4)cc3)nc3c4ccccc4sc23)cc1
Cc1[nH]nc(CCC(=O)NC2CCCCNC2=O)c1C
CC[NH2+]C(C)(CO)CC(C)OCC(F)(F)F
Cc1nn(C(C)C)c(NC(C2CC2)C2CC2)c1[N+](=O)[O-]
Cc1cc(C(=O)NCCCC(C)CO)c(C)s1
CCC(Nc1cccc(OC)c1)C(=O)NCc1cn2cc(C)ccc2[nH+]1
Cc1occc1C(=O)Nn1c(=S)[nH]c2sc(Cc3ccccc3)cc2c1=O
Cc1ccc(c2cnc(NCCCO)nc2)c(C)c1
CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1ccccc1)CN2c1ccc(F)cc1
CC1CCC(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NCC2CCCO2)CC1
CN1C(=O)C(c2ccc(C3(C#N)CCC3)cc2)C(C)(c2ccc(C#N)s2)[NH+]=C1N
CN(CC[NH3+])c1ccc(c2ccc3nc[nH]c3c2)nn1
O=C(Oc1ccc2cc(Br)ccc2c1)c1ccc(Cl)c([N+](=O)[O-])c1
C[NH+]1CCC([NH2+]C2CCC(=O)NC23CCC3)CC1
Cc1cc(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(C(=O)Nc4cc(F)ccc4F)cc3C)CC2)ccc1NC(=O)c1ccc(Cl)cc1
CCOC(=O)c1cc(CC)sc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1
CCCn1cc(Br)cc1C(=O)Nc1ccc(F)cn1
Cc1cnc2ccc(CC(C)(C)CC[NH3+])cc2c1
COc1cc(N2CCC3(CCC([NH+](C)C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)C)n1
COc1cc(CNC(=O)CN2c3ccccc3CCC2C)ccc1OC(F)F
CC(OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)N1CCc2sccc2C1
Cc1cc2c(Nc3ccc(Br)cc3)nc(N3CCCC3)nc2[nH]1
CC(C)CC(NS(=O)(=O)c1cnn(C2CCOC2)c1)C(=O)[O-]
NC(=[NH2+])c1cnccc1OC(=O)CCl
O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)N1CCCCCC1
Nc1ccc(OCc2ccccc2F)nc1N
COc1ccc(C#N)cc1C[NH2+]C(C)C1CC1
COc1cc(Br)c(C(=O)c2cc(N)cc(Br)c2)cc1OC
Oc1ccc(CC2=[NH+]CCN2)c2ccccc12
CCc1n[nH]c(=S)n1NCc1c(Br)ccc(OC)c1OCc1ccc(Cl)c(Cl)c1
CCCNC(=O)c1ccc(C)c([NH+]=C(N)c2[nH]cc(C(=O)N(C(=O)OCOC(=O)C(C)[NH3+])C3CC3)c2C)c1
Cc1nc(N2CCCC(C(=O)NC3CC3)C2)c2c3ccnc-3n[nH]c2n1
CSCc1ccc(C(=O)N(CC(C)O)C(C)C)cc1
O=C(c1cccc([N+](=O)[O-])c1)N1CCCC1CC(O)c1ccccc1
CN(C)C(=O)C1CCCc2ccccc21
N#CCC(=O)NC1Cc2ccccc2C(c2ccccc2)C1
CC(C)C(c1ccccc1Cl)C1CC[NH2+]C1
Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1c1cccc(CCC2COC(C)(C)O2)c1
COc1c(C[NH3+])ccc2c(C)c(C)n(C)c12
Cc1cc(C)cc(C(=O)c2ccc(C[NH3+])cc2)c1
O=C(Nc1cc(Cl)ccc1O)N1CCC(O)C1
C#CC1(CO)OC(c2c[nH+]c3c(N)ncnn23)CC1O
CC(c1nnc(SCc2cccc(F)c2F)n1c1ccc(Cl)cc1)[NH+](C)C
Cn1c(C(=O)c2ccc(F)cc2)nc(Cl)c1Cl
Cc1ccc(Cl)cc1NC(=O)C(C)OC(=O)CCc1nc(c2ccccc2)no1
O=C(C[n+]1cccc2c3ccccc3ccc21)c1ccc(c2cc3ccccc3oc2=O)cc1
CC(CS(=O)(=O)N1CC(O)C1)c1ccccc1
COc1ccc(CNC(=S)NN=C(C)c2ccc(N(C)C)cc2)cc1
Cc1ccc(C(=O)N2CCCC(C(=O)NC3CC34CCOCC4)C2)cc1
Cc1ccccc1OCc1nc2c([nH]1)CC([NH3+])CC2
CCN(c1ccccc1)c1ncnc2cc(OC)c(OC)cc12
CC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3cc(F)c(Cl)cc32)CC1
C=CCP(CC=C)CCCCP(CC=C)CC=C
Cc1c(CNC(=O)c2c[nH]c(=O)n(c3ccc(F)cc3)c2=O)sc2[nH+]c(c3ccc(F)cc3)cn12
Cc1cc(N(C)C2CC2)ccc1C[NH3+]
NNC(c1ccc2ccccc2c1)c1ccccc1Br
CCc1nc(Br)cc(NC(CO)c2ccccc2)n1
O=C(Nc1ccc2c(c1)CCC2)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
CC(C)N1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C([NH+]2CCOCC2)C1=O
C[NH2+]CC(=O)c1ccc(CC[NH+](C)C)cc1
CCOc1ccc(c2nnc(NC(=O)c3ccccc3OCc3ccc(F)cc3)o2)cc1
Cc1ccc(C=Cc2ccc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)cc1
CNC(=O)NC(=O)CC[NH+](CCC(=O)[O-])C(C)C
CN(CCc1noc(C2CCCCC2)n1)S(=O)(=O)c1ccc(C2CCCCC2)cc1
Cn1ncc(Cl)c1C(=O)C1C=CC([NH3+])C1
CC([NH3+])C1CCCCN1C(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1
CC1CCC2(C)C(C(=O)[O-])=CCCC2C1(C)CC(O)c1ccoc1
C1=Nc2c(n(c3ccc4oc5ccc(n6c7cccnc7c7ncccc76)cc5c4c3)c3cccnc23)CC1
CC(C[NH+]1CCOCC1)Nc1nc(NN)ncc1Cl
COc1cccc2c1NC(C(C)CC(=O)[O-])C2
Brc1ccc(NCc2ccncc2)cc1
CC(C)(C)C[NH2+]C1COC(C)(C)C1
CCN(CC)S(=O)(=O)c1ccc(C(=O)NC(C)c2cc(C)ccc2C)cc1
CCCN(c1ccc(N(CCC)C2CCCCC2)cc1)C1CCCCC1
C=C(C)C1N=Nc2ncccc21
NNc1ncnc(N2CCn3cnnc3C2)c1Br

O=C(CNC(=O)c1ccc(Br)o1)NCc1ccc(NC(=O)C2CC2)cc1

CC(C)C(NC(=O)NC1c2ccccc2CC1O)c1ccc2c(c1)OCCO2

CCN(CC)C(=O)c1ccc(NC(=O)C[NH+]2CCC(C(=O)NC(C)C(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC2)c(C)c1

O=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2ccc(c3cc(Cl)ccc3Cl)o2)cc1

NC(=[NH+]OC(=O)c1ccc(COc2ccc(Br)cc2Cl)cc1)c1ccc(F)cc1

CCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1

Cc1ccc(C2=NC3(CC[NH+](C)CC3)N=C2SCC(=O)Nc2ccc(F)c(F)c2)cc1

COc1ccc(F)cc1C([NH3+])CSC1CCCC1

CCCCCCC=CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC=CCCCCCC)OC(C)=O

CC[Si](C)(C)O[Si](C)(C)CCCO

C#CCOCCn1cc(C(=O)[O-])nn1

CC1(COc2ccc3c(c2)ncn3c2ccc3cc(OC4OC(C(=O)[O-])C(O)C(O)C4O)cc(N4CCC([NH3+])CC4)c3n2)COC1

O=C(CN1C(=O)SC(=Cc2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O)N1CCCCC1

CC(C)(C)C(=O)OOC(=O)C(C)(C)C

CCCCOC(=O)CN1C(=O)C(=O)c2cc(CC)ccc21

C[NH2+]C(c1occc1C)C1CCC1

CCOC(=O)C(C#N)=Cc1cn(c2ccccc2)nc1c1cc2ccccc2oc1=O

C[Si](C)(OCc1cc(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F

O=C(CC1CCS(=O)(=O)C1)N1CCN(C(=O)Nc2ccccc2)CC1

CCCCN(CCCC)S(=O)(=O)c1ccc([O-])c(C(=O)[O-])c1

CCC(CC)=NOC(NC(C)C)=[NH+]C(C)C

Cc1ccc(S(=O)(=O)NC2c3sccc3OC(C)(C)C2O)c(F)c1

Cc1ccc(c2nnc(C(C)Sc3nnc(Cc4cccs4)n3C3CC3)o2)cc1

CCC(C)N(CC)c1ccc(C#N)cc1C

c1ccc(c2nc(c3ccc(c4nc5ccccc5c(c5cccnc5)n4)cc3)nc3c4ccccc4sc23)cc1

Cc1[nH]nc(CCC(=O)NC2CCCCNC2=O)c1C

CC[NH2+]C(C)(CO)CC(C)OCC(F)(F)F

Cc1nn(C(C)C)c(NC(C2CC2)C2CC2)c1[N+](=O)[O-]

Cc1cc(C(=O)NCCCC(C)CO)c(C)s1

CCC(Nc1cccc(OC)c1)C(=O)NCc1cn2cc(C)ccc2[nH+]1

Cc1occc1C(=O)Nn1c(=S)[nH]c2sc(Cc3ccccc3)cc2c1=O

Cc1ccc(c2cnc(NCCCO)nc2)c(C)c1

CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1ccccc1)CN2c1ccc(F)cc1

CC1CCC(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NCC2CCCO2)CC1

CN1C(=O)C(c2ccc(C3(C#N)CCC3)cc2)C(C)(c2ccc(C#N)s2)[NH+]=C1N

CN(CC[NH3+])c1ccc(c2ccc3nc[nH]c3c2)nn1

O=C(Oc1ccc2cc(Br)ccc2c1)c1ccc(Cl)c([N+](=O)[O-])c1

C[NH+]1CCC([NH2+]C2CCC(=O)NC23CCC3)CC1

Cc1cc(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(C(=O)Nc4cc(F)ccc4F)cc3C)CC2)ccc1NC(=O)c1ccc(Cl)cc1

CCOC(=O)c1cc(CC)sc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1

CCCn1cc(Br)cc1C(=O)Nc1ccc(F)cn1

Cc1cnc2ccc(CC(C)(C)CC[NH3+])cc2c1

COc1cc(N2CCC3(CCC([NH+](C)C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)C)n1

COc1cc(CNC(=O)CN2c3ccccc3CCC2C)ccc1OC(F)F

CC(OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)N1CCc2sccc2C1

Cc1cc2c(Nc3ccc(Br)cc3)nc(N3CCCC3)nc2[nH]1

CC(C)CC(NS(=O)(=O)c1cnn(C2CCOC2)c1)C(=O)[O-]

NC(=[NH2+])c1cnccc1OC(=O)CCl

O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)N1CCCCCC1

Nc1ccc(OCc2ccccc2F)nc1N

COc1ccc(C#N)cc1C[NH2+]C(C)C1CC1

COc1cc(Br)c(C(=O)c2cc(N)cc(Br)c2)cc1OC

Oc1ccc(CC2=[NH+]CCN2)c2ccccc12

CCc1n[nH]c(=S)n1NCc1c(Br)ccc(OC)c1OCc1ccc(Cl)c(Cl)c1

CCCNC(=O)c1ccc(C)c([NH+]=C(N)c2[nH]cc(C(=O)N(C(=O)OCOC(=O)C(C)[NH3+])C3CC3)c2C)c1

Cc1nc(N2CCCC(C(=O)NC3CC3)C2)c2c3ccnc-3n[nH]c2n1

CSCc1ccc(C(=O)N(CC(C)O)C(C)C)cc1

O=C(c1cccc([N+](=O)[O-])c1)N1CCCC1CC(O)c1ccccc1

CN(C)C(=O)C1CCCc2ccccc21

N#CCC(=O)NC1Cc2ccccc2C(c2ccccc2)C1

CC(C)C(c1ccccc1Cl)C1CC[NH2+]C1

Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1c1cccc(CCC2COC(C)(C)O2)c1

COc1c(C[NH3+])ccc2c(C)c(C)n(C)c12

Cc1cc(C)cc(C(=O)c2ccc(C[NH3+])cc2)c1

O=C(Nc1cc(Cl)ccc1O)N1CCC(O)C1

C#CC1(CO)OC(c2c[nH+]c3c(N)ncnn23)CC1O

CC(c1nnc(SCc2cccc(F)c2F)n1c1ccc(Cl)cc1)[NH+](C)C

Cn1c(C(=O)c2ccc(F)cc2)nc(Cl)c1Cl

Cc1ccc(Cl)cc1NC(=O)C(C)OC(=O)CCc1nc(c2ccccc2)no1

O=C(C[n+]1cccc2c3ccccc3ccc21)c1ccc(c2cc3ccccc3oc2=O)cc1

CC(CS(=O)(=O)N1CC(O)C1)c1ccccc1

COc1ccc(CNC(=S)NN=C(C)c2ccc(N(C)C)cc2)cc1

Cc1ccc(C(=O)N2CCCC(C(=O)NC3CC34CCOCC4)C2)cc1

Cc1ccccc1OCc1nc2c([nH]1)CC([NH3+])CC2

CCN(c1ccccc1)c1ncnc2cc(OC)c(OC)cc12

CC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3cc(F)c(Cl)cc32)CC1

C=CCP(CC=C)CCCCP(CC=C)CC=C

Cc1c(CNC(=O)c2c[nH]c(=O)n(c3ccc(F)cc3)c2=O)sc2[nH+]c(c3ccc(F)cc3)cn12

Cc1cc(N(C)C2CC2)ccc1C[NH3+]

NNC(c1ccc2ccccc2c1)c1ccccc1Br

CCc1nc(Br)cc(NC(CO)c2ccccc2)n1

O=C(Nc1ccc2c(c1)CCC2)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1

CC(C)N1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C([NH+]2CCOCC2)C1=O

C[NH2+]CC(=O)c1ccc(CC[NH+](C)C)cc1

CCOc1ccc(c2nnc(NC(=O)c3ccccc3OCc3ccc(F)cc3)o2)cc1

Cc1ccc(C=Cc2ccc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)cc1

CNC(=O)NC(=O)CC[NH+](CCC(=O)[O-])C(C)C

CN(CCc1noc(C2CCCCC2)n1)S(=O)(=O)c1ccc(C2CCCCC2)cc1

Cn1ncc(Cl)c1C(=O)C1C=CC([NH3+])C1

CC([NH3+])C1CCCCN1C(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1

CC1CCC2(C)C(C(=O)[O-])=CCCC2C1(C)CC(O)c1ccoc1

C1=Nc2c(n(c3ccc4oc5ccc(n6c7cccnc7c7ncccc76)cc5c4c3)c3cccnc23)CC1

CC(C[NH+]1CCOCC1)Nc1nc(NN)ncc1Cl

COc1cccc2c1NC(C(C)CC(=O)[O-])C2

Brc1ccc(NCc2ccncc2)cc1

CC(C)(C)C[NH2+]C1COC(C)(C)C1

CCN(CC)S(=O)(=O)c1ccc(C(=O)NC(C)c2cc(C)ccc2C)cc1

CCCN(c1ccc(N(CCC)C2CCCCC2)cc1)C1CCCCC1

C=C(C)C1N=Nc2ncccc21

NNc1ncnc(N2CCn3cnnc3C2)c1Br