AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
N#Cc1cc2c(nc1SCC(=O)NC(c1ccccc1)C1CC1)CCCC2
CC(C)(CC[NH3+])NC(=O)c1ccc(C(C)(C)C)cc1
COc1ccc(CCCNC(=O)C(=O)[O-])cc1OC1CCCC1
O=C(COc1ccc(Br)cc1[N+](=O)[O-])c1ccco1
CC1(C)CCN(C(C)(C[NH3+])Cc2cccc(F)c2)C1
CCO[Si](OCC)(OCC)C1(SSSSC(CC2CC3CCC2C3)(SSSSC2([Si](OCC)(OCC)OCC)CC3CCC2(CC)C3)SSSSC2([Si](OCC)(OCC)OCC)CC3CCC2(CC)C3)CC2CCC1(CC)C2
CC(C)Cc1nc(Cl)cc(C(=O)Cl)n1
C#CCCCNC(=O)N1CCSCC1CC(=O)[O-]
CCC=CC1CCC(NC(=O)Cc2ccc(O)c(OC)c2)CC1
CCCN1C(=O)C2CCC1CN(C(=O)c1cnn(CCC)c1C)C2
COCC(O)C[NH+]1CC2C[NH2+]CC2C1(C)C
C=CCSCCNC(NCC)=[NH+]Cc1cc(F)ccc1F
CCc1ccc(CC(=O)N(CC(=O)[O-])C(C)C)cc1
CS(=O)(=O)CC1(CNc2nc3ccccc3o2)CC1
[NH3+]C(c1cccc(F)c1F)c1nccc2ccccc12
C[NH+]1CCN(C(=O)c2ccc(c3cn4c(cn3)[nH+]cc4c3ccc(C(=O)NOC4CCCCO4)cc3)cc2)CC1
CSc1nccnc1C[NH2+]CC1CCN(C(=O)OC(C)(C)C)CC1
[NH3+]CC1(C(=O)NN2CCOCC2)CCCCC1
Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CC([NH3+])=C[NH2+]CCOS(N)(=O)=O
CCCCOc1ccc(C2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OC
Clc1cccc(CC2=NC3C[NH2+]CCC3O2)c1
CCN(CC(C(=O)[O-])c1ccccc1)CC(F)(F)F
COc1ccc(F)cc1C1(C[NH3+])CCN(C)C1=O
CNc1cc(F)cc2c1[nH]c1nc(Oc3ccc4ccnn4c3)nc(N3CC4(CCC4[NH3+])C3)c12
CCc1nn(C)cc1NCc1ccc(C(=O)[O-])cc1
c1cncc(C[NH2+]CCCNc2ccc3nnnn3n2)c1
COC(=O)c1cnc2cc3c(cc2c1)OCCO3
Cc1cccc(OCCNC(=O)Cn2nc(C)cc2C)c1
Cc1nn(c2ccccc2[N+](=O)[O-])c(C)c1SC#N
COc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)ncn1
CC(C)(C)CCS(=O)(=O)c1cc(Br)cc(C(=O)[O-])c1F
CC(C)COCC(O)CNC(=O)Cc1cccnc1
O=C(NCC1(O)CCCN(C(=O)Cc2cccc(O)c2)CC1)c1ccccc1
Cc1ccc(CC(Br)c2sccc2Cl)nc1
CC(Oc1cccc(Cl)c1)C(=O)Nc1nc(C[NH+]2CCCCC2)cs1
Cn1c(=O)c2c(ncn2CCCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])n(C)c1=O
O=C(Nc1nc(c2ccc(Br)cc2)cs1)c1cn2cc(F)ccc2[nH+]1
Cn1cc(C(NC(=O)CCC2CC[NH2+]CC2)C(=O)[O-])cn1
Oc1ccccc1NCc1cc(Cl)cc(Cl)c1
CCOC(=O)C[NH+]1CCOC(c2ccc(C[NH+](CC)CC)n2C)C1
CC(C)CC1CC(C=O)CCO1
CCC([NH3+])c1ccccc1C(N)=O
Cc1ccccc1C(C#N)=C1C=CC(=NO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)S1
CCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(O)c1
N#Cc1ncn(c2ncc(C[NH2+]C3CC3)cn2)c1C#N
CCCc1ccc(NC(=O)c2cccc3cc[nH]c23)cc1
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c2ccc(C)cc2)cc1
CN(C)c1nc(N(C)C)c2nc(c3ccc(C=O)s3)n(C)c2n1
CC(C)Oc1ncccc1NC(=O)c1ccnc(Br)c1
CC([NH3+])c1ccc(OCc2c(Cl)cccc2[N+](=O)[O-])cc1
O=C(Cc1ccc(Br)cn1)Nc1ccccn1
COC(=O)CCCC(N=O)C(N=O)c1ccc2ccccc2c1
CCN(CC)C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1
[NH3+]C1CCC(C(=O)NCc2cccc(NC(=O)CC[NH+]3CCOCC3)c2)C1
Cn1cc(CNc2ccc(Cl)nc2)nn1
COCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1Br
Nc1ncc(c2cc(N3CCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
CC(Oc1ccc(Br)cc1)C(=O)N(CC#N)Cc1ccccc1
CC1CN(C(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=[NH+]C3=O)c2)C(C)CO1
Cc1ccc(C(=O)N2CCCC(C)C2C(=O)[O-])cc1C
C[NH+]1CCC(C[NH2+]C2CCC23CCCCC3)C1
CCNC(NC(C)c1ccc(OC)c(F)c1)=[NH+]CCn1cc(C)cn1
CC=CCOc1ccc(C(C)[NH2+]C)cc1C
c1c2c(cc3c1nnn3CC1CC[NH2+]CC1)OCO2
Clc1ccc(c2nnc(C[NH2+]C3CC3)s2)s1
CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
Cc1cc(C)cc(CC(C)(O)c2ccc(C)s2)c1
COc1cc2c(cc1OC)C(=O)NC1(CCN(C(=O)OC(C)(C)C)CC1)N2
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4c(Cl)cccc4Cl)S(C)(=O)=O)cc3)cc2)cc1
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncc(S(=O)(=O)c4ccccc4)s3)C2c2cccc(Cl)c2)c(N2CCCC2)c1
C=CC(=O)NC1CCC=C(c2ccnc3c2c(I)cn3S(=O)(=O)c2ccc(C)cc2)C1
Cc1ccc(F)cc1Cn1cnc(CCl)c1
CCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccc(F)c(F)c1
COCOC1CCc2cc(C=NO)ccc21
O=C([O-])Cc1ccc(NC(=O)c2ccncc2Cl)cn1
CC1C=CCC1(C(=O)[O-])c1ccnc(c2ccc(C(F)(F)F)cc2)c1
CCS(=O)CCNc1nc(C(=O)[O-])cc2ccccc12
CC1(C)OC2COC3(CNC(=O)C4CCC(NC(=O)[O-])CC4)OC(C)(C)OC3C2O1
Cc1c(C)c(C)c(C=NCC(C)(C)C)c(C)c1C
COc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)Nc2ccc(C)c(C)c2)C(C)C)cc1OC
CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)ccc3OC)C2=O)cc1
COc1cccc(OC)c1C1CNc2ccccc2C1
COC(=O)C(CC(C)C)NC(=O)c1nn(c2ccccc2)cc1OC
C=CCC(CCCCCCCCCCC)[N+](C)(C)C
CCOc1ccc(c2c(C[NH3+])ncn2C)cc1F
CCCCCCCCCC(C)CO[Si](C)(C)c1ccccc1
N#CC1=Nc2c(Br)cccc2C(=O)C1
CC1(C)C([NH3+])C1c1ccc2c(c1)OCO2
O=C(NCCc1[nH+]ccn1Cc1ccccc1)C1CCCC1O
Cc1ccc2c(c1)[nH]c(=S)n2C1CC[NH+]2CCCC12
CCc1cc(C#N)c2nc(N3CCC([NH2+]C4CCCOC4)CC3)c(c3nc(C)no3)c(C)c2c1
CCCC(c1ccc(C(=O)NCCC(=O)[O-])cc1)C(c1ccc(Cl)cc1)c1nn(C)c2c(F)cc(F)cc12
COCCOc1ccc(c2nc(C)sc2N)cc1
COc1ccc(F)c(Nc2nc(C)c(C)nc2Cl)c1
COC(=O)CC(=O)Nc1cccc(n2cnnn2)c1
O=C(OCc1ccc(SSc2ccc(COC(=O)n3ccnc3)cc2)cc1)On1c(O)ccc1O
COc1ccc(CCNC(=O)CCc2cc3c(n2c2ccc(C(C)C)cc2)-c2ccccc2OC3)cc1
CN1CC2(CCC1=O)CCN(C(=O)c1cccs1)CC2
O=C(c1ccc([N+](=O)[O-])o1)C1Cc2ccccc2C1
CCC[NH2+]C(C1=COCCC1)c1ccoc1

N#Cc1cc2c(nc1SCC(=O)NC(c1ccccc1)C1CC1)CCCC2

CC(C)(CC[NH3+])NC(=O)c1ccc(C(C)(C)C)cc1

COc1ccc(CCCNC(=O)C(=O)[O-])cc1OC1CCCC1

O=C(COc1ccc(Br)cc1[N+](=O)[O-])c1ccco1

CC1(C)CCN(C(C)(C[NH3+])Cc2cccc(F)c2)C1

CCO[Si](OCC)(OCC)C1(SSSSC(CC2CC3CCC2C3)(SSSSC2([Si](OCC)(OCC)OCC)CC3CCC2(CC)C3)SSSSC2([Si](OCC)(OCC)OCC)CC3CCC2(CC)C3)CC2CCC1(CC)C2

CC(C)Cc1nc(Cl)cc(C(=O)Cl)n1

C#CCCCNC(=O)N1CCSCC1CC(=O)[O-]

CCC=CC1CCC(NC(=O)Cc2ccc(O)c(OC)c2)CC1

CCCN1C(=O)C2CCC1CN(C(=O)c1cnn(CCC)c1C)C2

COCC(O)C[NH+]1CC2C[NH2+]CC2C1(C)C

C=CCSCCNC(NCC)=[NH+]Cc1cc(F)ccc1F

CCc1ccc(CC(=O)N(CC(=O)[O-])C(C)C)cc1

CS(=O)(=O)CC1(CNc2nc3ccccc3o2)CC1

[NH3+]C(c1cccc(F)c1F)c1nccc2ccccc12

C[NH+]1CCN(C(=O)c2ccc(c3cn4c(cn3)[nH+]cc4c3ccc(C(=O)NOC4CCCCO4)cc3)cc2)CC1

CSc1nccnc1C[NH2+]CC1CCN(C(=O)OC(C)(C)C)CC1

[NH3+]CC1(C(=O)NN2CCOCC2)CCCCC1

Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CC([NH3+])=C[NH2+]CCOS(N)(=O)=O

CCCCOc1ccc(C2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OC

Clc1cccc(CC2=NC3C[NH2+]CCC3O2)c1

CCN(CC(C(=O)[O-])c1ccccc1)CC(F)(F)F

COc1ccc(F)cc1C1(C[NH3+])CCN(C)C1=O

CNc1cc(F)cc2c1[nH]c1nc(Oc3ccc4ccnn4c3)nc(N3CC4(CCC4[NH3+])C3)c12

CCc1nn(C)cc1NCc1ccc(C(=O)[O-])cc1

c1cncc(C[NH2+]CCCNc2ccc3nnnn3n2)c1

COC(=O)c1cnc2cc3c(cc2c1)OCCO3

Cc1cccc(OCCNC(=O)Cn2nc(C)cc2C)c1

Cc1nn(c2ccccc2[N+](=O)[O-])c(C)c1SC#N

COc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)ncn1

CC(C)(C)CCS(=O)(=O)c1cc(Br)cc(C(=O)[O-])c1F

CC(C)COCC(O)CNC(=O)Cc1cccnc1

O=C(NCC1(O)CCCN(C(=O)Cc2cccc(O)c2)CC1)c1ccccc1

Cc1ccc(CC(Br)c2sccc2Cl)nc1

CC(Oc1cccc(Cl)c1)C(=O)Nc1nc(C[NH+]2CCCCC2)cs1

Cn1c(=O)c2c(ncn2CCCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])n(C)c1=O

O=C(Nc1nc(c2ccc(Br)cc2)cs1)c1cn2cc(F)ccc2[nH+]1

Cn1cc(C(NC(=O)CCC2CC[NH2+]CC2)C(=O)[O-])cn1

Oc1ccccc1NCc1cc(Cl)cc(Cl)c1

CCOC(=O)C[NH+]1CCOC(c2ccc(C[NH+](CC)CC)n2C)C1

CC(C)CC1CC(C=O)CCO1

CCC([NH3+])c1ccccc1C(N)=O

Cc1ccccc1C(C#N)=C1C=CC(=NO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)S1

CCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(O)c1

N#Cc1ncn(c2ncc(C[NH2+]C3CC3)cn2)c1C#N

CCCc1ccc(NC(=O)c2cccc3cc[nH]c23)cc1

CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c2ccc(C)cc2)cc1

CN(C)c1nc(N(C)C)c2nc(c3ccc(C=O)s3)n(C)c2n1

CC(C)Oc1ncccc1NC(=O)c1ccnc(Br)c1

CC([NH3+])c1ccc(OCc2c(Cl)cccc2[N+](=O)[O-])cc1

O=C(Cc1ccc(Br)cn1)Nc1ccccn1

COC(=O)CCCC(N=O)C(N=O)c1ccc2ccccc2c1

CCN(CC)C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1

[NH3+]C1CCC(C(=O)NCc2cccc(NC(=O)CC[NH+]3CCOCC3)c2)C1

Cn1cc(CNc2ccc(Cl)nc2)nn1

COCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1Br

Nc1ncc(c2cc(N3CCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1

CC(Oc1ccc(Br)cc1)C(=O)N(CC#N)Cc1ccccc1

CC1CN(C(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=[NH+]C3=O)c2)C(C)CO1

Cc1ccc(C(=O)N2CCCC(C)C2C(=O)[O-])cc1C

C[NH+]1CCC(C[NH2+]C2CCC23CCCCC3)C1

CCNC(NC(C)c1ccc(OC)c(F)c1)=[NH+]CCn1cc(C)cn1

CC=CCOc1ccc(C(C)[NH2+]C)cc1C

c1c2c(cc3c1nnn3CC1CC[NH2+]CC1)OCO2

Clc1ccc(c2nnc(C[NH2+]C3CC3)s2)s1

CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21

Cc1cc(C)cc(CC(C)(O)c2ccc(C)s2)c1

COc1cc2c(cc1OC)C(=O)NC1(CCN(C(=O)OC(C)(C)C)CC1)N2

Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(Cc4c(Cl)cccc4Cl)S(C)(=O)=O)cc3)cc2)cc1

Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncc(S(=O)(=O)c4ccccc4)s3)C2c2cccc(Cl)c2)c(N2CCCC2)c1

C=CC(=O)NC1CCC=C(c2ccnc3c2c(I)cn3S(=O)(=O)c2ccc(C)cc2)C1

Cc1ccc(F)cc1Cn1cnc(CCl)c1

CCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccc(F)c(F)c1

COCOC1CCc2cc(C=NO)ccc21

O=C([O-])Cc1ccc(NC(=O)c2ccncc2Cl)cn1

CC1C=CCC1(C(=O)[O-])c1ccnc(c2ccc(C(F)(F)F)cc2)c1

CCS(=O)CCNc1nc(C(=O)[O-])cc2ccccc12

CC1(C)OC2COC3(CNC(=O)C4CCC(NC(=O)[O-])CC4)OC(C)(C)OC3C2O1

Cc1c(C)c(C)c(C=NCC(C)(C)C)c(C)c1C

COc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)Nc2ccc(C)c(C)c2)C(C)C)cc1OC

CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)ccc3OC)C2=O)cc1

COc1cccc(OC)c1C1CNc2ccccc2C1

COC(=O)C(CC(C)C)NC(=O)c1nn(c2ccccc2)cc1OC

C=CCC(CCCCCCCCCCC)[N+](C)(C)C

CCOc1ccc(c2c(C[NH3+])ncn2C)cc1F

CCCCCCCCCC(C)CO[Si](C)(C)c1ccccc1

N#CC1=Nc2c(Br)cccc2C(=O)C1

CC1(C)C([NH3+])C1c1ccc2c(c1)OCO2

O=C(NCCc1[nH+]ccn1Cc1ccccc1)C1CCCC1O

Cc1ccc2c(c1)[nH]c(=S)n2C1CC[NH+]2CCCC12

CCc1cc(C#N)c2nc(N3CCC([NH2+]C4CCCOC4)CC3)c(c3nc(C)no3)c(C)c2c1

CCCC(c1ccc(C(=O)NCCC(=O)[O-])cc1)C(c1ccc(Cl)cc1)c1nn(C)c2c(F)cc(F)cc12

COCCOc1ccc(c2nc(C)sc2N)cc1

COc1ccc(F)c(Nc2nc(C)c(C)nc2Cl)c1

COC(=O)CC(=O)Nc1cccc(n2cnnn2)c1

O=C(OCc1ccc(SSc2ccc(COC(=O)n3ccnc3)cc2)cc1)On1c(O)ccc1O

COc1ccc(CCNC(=O)CCc2cc3c(n2c2ccc(C(C)C)cc2)-c2ccccc2OC3)cc1

CN1CC2(CCC1=O)CCN(C(=O)c1cccs1)CC2

O=C(c1ccc([N+](=O)[O-])o1)C1Cc2ccccc2C1

CCC[NH2+]C(C1=COCCC1)c1ccoc1