AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
Cc1scnc1Cc1ccc(C=O)[nH]1
COC1CCCC(OC(C)CC(C)O)C1
CCN(CC)c1ccc(N2CC(O)=C(c3nc(c4cccs4)cs3)C2=[NH2+])cc1
C=C(C)C(=O)NCCCCCc1nc2ccccc2n1CCCCOc1cc(C)ccc1C
Cc1ccc(n2nc(c3ccccc3)c3cnc4cc5c(cc4c32)OCCO5)cc1C
CCOC(=O)C(NC(=O)C1CC2CCC1CC21NC(=O)c2ccccc2N1)C(C)C
CN(C)C(=O)c1cc(c2ccccc2)nc2nc(N3CCCCC3)sc12
Cc1ccc(n2nc(C)c3c(c4ccc(O)c(O)c4)c(C#N)c(N)nc32)cc1C
COc1cc(F)cc(C)c1C(=O)NCC1([NH+]2CCN(S(=O)(=O)c3cn(C)cn3)CC2)CCCC1
Cc1ccc(OCCN(C)c2cc(C)nc3ncnn23)cc1
CC(C)C([NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)C
Nc1cccc(c2nccc(NCc3ccccc3)n2)c1
O=C([O-])CC(NC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1)C(=O)[O-]
CCc1cc(C(=O)Cl)c(OC)c([N+](=O)[O-])c1
COc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(C)c(N([O-])[O-])c2)cc1
CCCCOC(=O)N1C(=O)C(OC(=O)c2ccccc2)C1c1ccccc1
CC([NH3+])C1Cc2cc(O)ccc2N1C
Cc1c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(=O)n(c2ccccc2)n1C
Cc1ccc(Oc2ccccc2)c(NC(=O)N2CCOC3(CCCOC3)C2)c1
Nc1ccc(C(=O)NN=C(C2CC2)C2CC2)cc1
CCCCn1c(SCc2ccccc2OCC)nnc1C(CC)[NH+](C)C
CC(C)[NH+]1CCCC1c1nc(CC[NH3+])no1
Cc1cccc(CNC(=O)NCc2[nH+]cc3ccccn23)c1
O=C1c2ccc(c3cccc(Cl)c3)cc2C(Br)C1Br
CC(C)c1cccc(C2NC(=O)c3ccccc32)c1
Cc1csc2c(OP(=O)(OCc3ccccc3)OCc3ccccc3)cc3c(c12)C(CCl)CN3C(=O)C12CC(C(=O)Cl)(C1)C2
CCCCCCCCCCOc1ccccc1c1c2nc(c(c3ccccc3OCCCCCCCCCC)c3ccc([nH]3)c(c3ccccc3OCCCCCCCCCC)c3nc(cc4ccc1[nH]4)C=C3)C=C2
Cc1noc(C)c1C(=O)N1CC2C[NH+](Cc3ccccc3)CC2(C[NH+](C)C)C1
CS(=O)(=O)N1CCc2ccc(OCCC[NH+]3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
CC(C)Cn1c(C[NH3+])nnc1SCCC1CC1(F)F
COCCCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccccc1
Cc1ccc(C(=O)Nc2ccc(C[NH+]3C4CCC3CN(C)C4)c(C(F)(F)F)c2)cc1C#Cc1cnc2nccc-2[nH]1
O=C(Nc1ccc(F)c(F)c1)c1ccnc(NCCC2=CCCCC2)n1
COc1ccc(C2C3=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)c(O)c1
CC[NH+]1C(C)(C)CC(N(C(C)=O)c2ccccc2)CC1(C)C
CC[NH2+]CC1CCN(C(=O)CCc2nc(c3ccc(OCC)cc3)no2)CC1
CCN(Cc1cccc(C#CC[NH+](Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)c1)c1ccccc1
COc1ccc(C2=C(O)C(=O)N(c3cccc(C)c3)C2c2ccc(C)o2)c(OC)c1
Cn1nc(C(C)(C)C)nc1CC1CCC[NH2+]C1
CC(=O)N1CCCN(C(=O)CC2COCC[NH2+]2)CC1
CCN(CC)C(=O)CS(=O)(=O)c1ccc(N)c(Cl)c1
CC1(C)C(C(=O)[O-])C1(Cc1cc(Cc2ccccc2)oc1C#N)CC(Br)(Br)Br
CCC1NC(=O)C(C(O)C(C)CCCCCSc2nnnn2c2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)C2CC(C)N(C(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)OCCCC[NH+]3CCOCC3)N(C)C(=O)C(C)N(C)C1=O)C(C)C(=O)N(C)C(CC(C)C)C(=O)N2C
CCc1ccc(NS(=O)(=O)c2cc(c3ccc(=O)[nH]n3)ccc2CC)cc1
CN(c1ccc2ccccc2c1)S(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1
CC[NH+](Cc1ccc(N)cc1)Cc1ccc(OC)cc1F
CC(C)(C)CCN1CCC(C#N)(NC(=O)C(CC(=O)N2CCOCC2)CC2CCCCC2)C1
CCOCCOC(C)C(=O)Nc1nc(C[NH+]2CCOCC2)cs1
Cc1cc(CNC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)c(C)o1
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
Cc1nc(CC(C)C)sc1C(=O)Nc1nc2c(s1)CCCCC2
CC=C(C(=O)[O-])C1([Si](C)C)CCCCO1
CN(CC[NH+](C)C)C(=O)c1cccc(C=CC(=O)[O-])c1
CCCN(CC(=O)[O-])C(=O)c1nn(c2ccc(C)cc2F)c2c1CCC2
C=C1CC(O)CC2CC1C(C)(C)C=C2C
O=C1C(Nc2cccc(C(F)(F)F)c2)=C(c2ccccc2)C(=O)N1c1ccccc1F
Cc1cc(=O)n(CCc2ncon2)c(C)c1C(=O)[O-]
CS(=O)(=O)Nc1ccc(n2c(=O)c3ccccc3nc2c2ccccc2)cc1
COC(=O)c1cccc(OCc2ccc(c3onc(C)c3CC(=O)OC(C)c3ccccc3Cl)cc2)c1
CCCC1(C[NH+]2CCc3sccc3C2C)CC[NH2+]CC1
CCCCc1[nH+]cc(C=C2NC(=O)N(CC)C2=O)n1Cc1ccc(C(=O)OC)cc1
NC(=O)C(c1ccncc1)c1cc([N+](=O)[O-])cc2c(=O)nc(Nc3ccc(Cl)c(Cl)c3)[nH]c12
Cc1ccc(c2noc(COC(=O)CSCc3cccc(Cl)c3)n2)cc1
CCCc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c2c(c1OC)-c1c(cc(OC)c(OC)c1OC)CCC2OC(C)(C)C
Nc1ccnc(C(=O)[O-])c1[N+](=O)[O-]
CCC(C)(CC)NC(=O)c1ccn(C2CCC[NH2+]C2)n1
O=C1CCCC(=O)C1=C1N(Cc2ccccc2)CC[NH+]1Cc1ccccc1
CC(C)Oc1ccc(NCc2ccc(C(F)F)cc2)cc1
Cc1nc(Cl)c2ccccc2c1C(C)C
CC[NH2+]CC1(C[NH+]2CC(C)CCC2C)CCCC1
COC(=O)C1=C(C[NH+]2CCOCC2)NC(C2[NH2+]CC(F)CC2F)=[NH+]C1c1ccc(F)cc1Cl
CC(C)C(O)CNS(=O)(=O)Cc1c(F)cccc1F
Cc1ccc(C(=O)N(Cc2ccco2)Cc2cccs2)cc1F
Cc1cccc2c1nc(CCl)n2CC(=O)NC(C)(C)C
O=C(NN=CCCc1ccccc1)c1sc2ccccc2c1Cl
O=C(NCc1coc(c2cccs2)n1)c1ccc2c(c1)C(=O)N(CCC[NH+]1CCOCC1)C2=O
COc1ccc(c2nnn(CC(=O)Nc3ccc(Cl)c(Cl)c3)n2)cc1OC
C[N+]1=C(C=CC=C2N(CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)C(F)(F)C(F)=C(F)F)C(C)(C)c2c1ccc1ccccc21
CCC(C[NH2+]C)c1nccc(c2cc(Br)ccc2C)n1
Cn1nccc1C=CC(=O)Nc1cccnc1C(=O)[O-]
CSC(Nc1cccnn1)=[NH+]C(C)(C)C
[NH3+]CCCc1ccc2sc(c3ccncc3)nc2c1
Cc1cccc(CNc2cc(C#N)ccc2[N+](=O)[O-])c1
Cc1ccc(N2CC(C(=O)N3CC(O)C3)CC2=O)cc1
C[NH+](C)Cc1cccc(C(=O)NC2(CO)CCCC2)c1
Cc1cccc(c2nc3nc(C(=O)[O-])nc(N4C=C5CC=CC=C5C4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
O=C(C(Sc1nncn1Cc1ccco1)c1ccccc1)N1CCCCC1
CCO[Si](CC)(OCC)OC(C)P(=O)(OCC)OCC
CC1(Nc2ccc(C#N)c(C(F)(F)F)c2)CN(c2ccccc2)C(=O)N1
CCC(C=CCCc1cc(Br)c(OC2CCc3ccc(C(C)O)cc3C2)c(C)c1C)CC
CC(=O)c1ccc(N(CCO)CC(F)F)c([N+](=O)[O-])c1
CC(C)COC(=O)c1ccc(NC2=C(Cl)C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1
Cn1c(CNC(=O)C(C2CC2)C2CC2)nnc1C1CC1
FC(CNCl)c1ccc(c2ncn(c3ccc(OC(F)(F)F)cc3)n2)cc1
CC(C)(C)OC(=O)N1CCC(C(F)c2cccc(N)c2)CC1
Cc1cnccc1C[NH2+]Cc1cccc(C)c1O
CCOc1cc(C=Nc2ccccc2C)cc(Br)c1OS(=O)(=O)c1ccccc1
CC1(C)C(NC(=O)C(S)Cc2ccccc2)C1(C)C
O=C(NCC[NH2+]C1CCCCCC1)N1CCOCC1C1CC1
COc1ccc([N+](=O)[O-])cc1C=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O

Cc1scnc1Cc1ccc(C=O)[nH]1

COC1CCCC(OC(C)CC(C)O)C1

CCN(CC)c1ccc(N2CC(O)=C(c3nc(c4cccs4)cs3)C2=[NH2+])cc1

C=C(C)C(=O)NCCCCCc1nc2ccccc2n1CCCCOc1cc(C)ccc1C

Cc1ccc(n2nc(c3ccccc3)c3cnc4cc5c(cc4c32)OCCO5)cc1C

CCOC(=O)C(NC(=O)C1CC2CCC1CC21NC(=O)c2ccccc2N1)C(C)C

CN(C)C(=O)c1cc(c2ccccc2)nc2nc(N3CCCCC3)sc12

Cc1ccc(n2nc(C)c3c(c4ccc(O)c(O)c4)c(C#N)c(N)nc32)cc1C

COc1cc(F)cc(C)c1C(=O)NCC1([NH+]2CCN(S(=O)(=O)c3cn(C)cn3)CC2)CCCC1

Cc1ccc(OCCN(C)c2cc(C)nc3ncnn23)cc1

CC(C)C([NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)C

Nc1cccc(c2nccc(NCc3ccccc3)n2)c1

O=C([O-])CC(NC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1)C(=O)[O-]

CCc1cc(C(=O)Cl)c(OC)c([N+](=O)[O-])c1

COc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(C)c(N([O-])[O-])c2)cc1

CCCCOC(=O)N1C(=O)C(OC(=O)c2ccccc2)C1c1ccccc1

CC([NH3+])C1Cc2cc(O)ccc2N1C

Cc1c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(=O)n(c2ccccc2)n1C

Cc1ccc(Oc2ccccc2)c(NC(=O)N2CCOC3(CCCOC3)C2)c1

Nc1ccc(C(=O)NN=C(C2CC2)C2CC2)cc1

CCCCn1c(SCc2ccccc2OCC)nnc1C(CC)[NH+](C)C

CC(C)[NH+]1CCCC1c1nc(CC[NH3+])no1

Cc1cccc(CNC(=O)NCc2[nH+]cc3ccccn23)c1

O=C1c2ccc(c3cccc(Cl)c3)cc2C(Br)C1Br

CC(C)c1cccc(C2NC(=O)c3ccccc32)c1

Cc1csc2c(OP(=O)(OCc3ccccc3)OCc3ccccc3)cc3c(c12)C(CCl)CN3C(=O)C12CC(C(=O)Cl)(C1)C2

CCCCCCCCCCOc1ccccc1c1c2nc(c(c3ccccc3OCCCCCCCCCC)c3ccc([nH]3)c(c3ccccc3OCCCCCCCCCC)c3nc(cc4ccc1[nH]4)C=C3)C=C2

Cc1noc(C)c1C(=O)N1CC2C[NH+](Cc3ccccc3)CC2(C[NH+](C)C)C1

CS(=O)(=O)N1CCc2ccc(OCCC[NH+]3CCC(c4ccc(Cl)cc4)CC3)cc2CC1

CC(C)Cn1c(C[NH3+])nnc1SCCC1CC1(F)F

COCCCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccccc1

Cc1ccc(C(=O)Nc2ccc(C[NH+]3C4CCC3CN(C)C4)c(C(F)(F)F)c2)cc1C#Cc1cnc2nccc-2[nH]1

O=C(Nc1ccc(F)c(F)c1)c1ccnc(NCCC2=CCCCC2)n1

COc1ccc(C2C3=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)c(O)c1

CC[NH+]1C(C)(C)CC(N(C(C)=O)c2ccccc2)CC1(C)C

CC[NH2+]CC1CCN(C(=O)CCc2nc(c3ccc(OCC)cc3)no2)CC1

CCN(Cc1cccc(C#CC[NH+](Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)c1)c1ccccc1

COc1ccc(C2=C(O)C(=O)N(c3cccc(C)c3)C2c2ccc(C)o2)c(OC)c1

Cn1nc(C(C)(C)C)nc1CC1CCC[NH2+]C1

CC(=O)N1CCCN(C(=O)CC2COCC[NH2+]2)CC1

CCN(CC)C(=O)CS(=O)(=O)c1ccc(N)c(Cl)c1

CC1(C)C(C(=O)[O-])C1(Cc1cc(Cc2ccccc2)oc1C#N)CC(Br)(Br)Br

CCC1NC(=O)C(C(O)C(C)CCCCCSc2nnnn2c2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)C2CC(C)N(C(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)OCCCC[NH+]3CCOCC3)N(C)C(=O)C(C)N(C)C1=O)C(C)C(=O)N(C)C(CC(C)C)C(=O)N2C

CCc1ccc(NS(=O)(=O)c2cc(c3ccc(=O)[nH]n3)ccc2CC)cc1

CN(c1ccc2ccccc2c1)S(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1

CC[NH+](Cc1ccc(N)cc1)Cc1ccc(OC)cc1F

CC(C)(C)CCN1CCC(C#N)(NC(=O)C(CC(=O)N2CCOCC2)CC2CCCCC2)C1

CCOCCOC(C)C(=O)Nc1nc(C[NH+]2CCOCC2)cs1

Cc1cc(CNC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)c(C)o1

CN(Cc1ccc(N2CCOCC2)cc1)C(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2

Cc1nc(CC(C)C)sc1C(=O)Nc1nc2c(s1)CCCCC2

CC=C(C(=O)[O-])C1([Si](C)C)CCCCO1

CN(CC[NH+](C)C)C(=O)c1cccc(C=CC(=O)[O-])c1

CCCN(CC(=O)[O-])C(=O)c1nn(c2ccc(C)cc2F)c2c1CCC2

C=C1CC(O)CC2CC1C(C)(C)C=C2C

O=C1C(Nc2cccc(C(F)(F)F)c2)=C(c2ccccc2)C(=O)N1c1ccccc1F

Cc1cc(=O)n(CCc2ncon2)c(C)c1C(=O)[O-]

CS(=O)(=O)Nc1ccc(n2c(=O)c3ccccc3nc2c2ccccc2)cc1

COC(=O)c1cccc(OCc2ccc(c3onc(C)c3CC(=O)OC(C)c3ccccc3Cl)cc2)c1

CCCC1(C[NH+]2CCc3sccc3C2C)CC[NH2+]CC1

CCCCc1[nH+]cc(C=C2NC(=O)N(CC)C2=O)n1Cc1ccc(C(=O)OC)cc1

NC(=O)C(c1ccncc1)c1cc([N+](=O)[O-])cc2c(=O)nc(Nc3ccc(Cl)c(Cl)c3)[nH]c12

Cc1ccc(c2noc(COC(=O)CSCc3cccc(Cl)c3)n2)cc1

CCCc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c2c(c1OC)-c1c(cc(OC)c(OC)c1OC)CCC2OC(C)(C)C

Nc1ccnc(C(=O)[O-])c1[N+](=O)[O-]

CCC(C)(CC)NC(=O)c1ccn(C2CCC[NH2+]C2)n1

O=C1CCCC(=O)C1=C1N(Cc2ccccc2)CC[NH+]1Cc1ccccc1

CC(C)Oc1ccc(NCc2ccc(C(F)F)cc2)cc1

Cc1nc(Cl)c2ccccc2c1C(C)C

CC[NH2+]CC1(C[NH+]2CC(C)CCC2C)CCCC1

COC(=O)C1=C(C[NH+]2CCOCC2)NC(C2[NH2+]CC(F)CC2F)=[NH+]C1c1ccc(F)cc1Cl

CC(C)C(O)CNS(=O)(=O)Cc1c(F)cccc1F

Cc1ccc(C(=O)N(Cc2ccco2)Cc2cccs2)cc1F

Cc1cccc2c1nc(CCl)n2CC(=O)NC(C)(C)C

O=C(NN=CCCc1ccccc1)c1sc2ccccc2c1Cl

O=C(NCc1coc(c2cccs2)n1)c1ccc2c(c1)C(=O)N(CCC[NH+]1CCOCC1)C2=O

COc1ccc(c2nnn(CC(=O)Nc3ccc(Cl)c(Cl)c3)n2)cc1OC

C[N+]1=C(C=CC=C2N(CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)C(F)(F)C(F)=C(F)F)C(C)(C)c2c1ccc1ccccc21

CCC(C[NH2+]C)c1nccc(c2cc(Br)ccc2C)n1

Cn1nccc1C=CC(=O)Nc1cccnc1C(=O)[O-]

CSC(Nc1cccnn1)=[NH+]C(C)(C)C

[NH3+]CCCc1ccc2sc(c3ccncc3)nc2c1

Cc1cccc(CNc2cc(C#N)ccc2[N+](=O)[O-])c1

Cc1ccc(N2CC(C(=O)N3CC(O)C3)CC2=O)cc1

C[NH+](C)Cc1cccc(C(=O)NC2(CO)CCCC2)c1

Cc1cccc(c2nc3nc(C(=O)[O-])nc(N4C=C5CC=CC=C5C4)c3n2Cc2ccc(C(F)(F)F)cc2)c1

O=C(C(Sc1nncn1Cc1ccco1)c1ccccc1)N1CCCCC1

CCO[Si](CC)(OCC)OC(C)P(=O)(OCC)OCC

CC1(Nc2ccc(C#N)c(C(F)(F)F)c2)CN(c2ccccc2)C(=O)N1

CCC(C=CCCc1cc(Br)c(OC2CCc3ccc(C(C)O)cc3C2)c(C)c1C)CC

CC(=O)c1ccc(N(CCO)CC(F)F)c([N+](=O)[O-])c1

CC(C)COC(=O)c1ccc(NC2=C(Cl)C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1

Cn1c(CNC(=O)C(C2CC2)C2CC2)nnc1C1CC1

FC(CNCl)c1ccc(c2ncn(c3ccc(OC(F)(F)F)cc3)n2)cc1

CC(C)(C)OC(=O)N1CCC(C(F)c2cccc(N)c2)CC1

Cc1cnccc1C[NH2+]Cc1cccc(C)c1O

CCOc1cc(C=Nc2ccccc2C)cc(Br)c1OS(=O)(=O)c1ccccc1

CC1(C)C(NC(=O)C(S)Cc2ccccc2)C1(C)C

O=C(NCC[NH2+]C1CCCCCC1)N1CCOCC1C1CC1

COc1ccc([N+](=O)[O-])cc1C=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O