AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
CC(C)Sc1ccc(C(=O)Nc2nnc(c3cc(Cl)sc3Cl)o2)cc1
O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCC1c1nnc2ccccn12
Cc1c(OCCCCO)ccc(C(C)[NH+]2CC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)c1C
NNC(Cc1ccc(F)c(Br)c1)c1ccc(Br)cc1F
CNC(C#N)c1cc(Br)c2c(c1)OCCO2
Fc1cncc(CNc2nc(Cl)c(Cc3cnc4[nH]cccc3-4)s2)c1
CC(C)N(CCO)S(=O)(=O)c1ccc(Br)cc1Br
CCc1cnc(C[NH+]=C(N)NC2CCCCC2)o1
CC(C(=O)Nc1cc(C(=O)N2CCCC2)ccc1Cl)[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2cc(C(=O)Nc3ccccc3)ccc2Cl)CC1
CC(O)C(=O)NC1CCCOc2c(F)cccc21
S=C(NCc1ccc(c2ccccc2)o1)Nc1ncc(Br)nc1Br
[NH3+]C1COCc2c(Cl)cc(Br)cc21
CCCn1cnnc1C(C)NC(=O)N1CCN(C2CCCC2)C(=O)C1
COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)cc1OC
COc1cc(C(C)=O)ccc1OCCCC(=O)NCc1ccc(n2ccnc2)c(F)c1
C=C(C)CC1N(C(=O)c2cccc(C(F)(F)F)c2)c2ccccc2C12CC[NH2+]CC2
COc1cc(C=C2CCCN3C2=[NH+]OC3(COC(C)C)c2ccc(C)cc2)ccc1n1cnc(C)c1
CCc1nc(c2cccnc2)sc1C[NH2+]CC(C)C
Cc1ccc(CCC(C)C)cc1N(C)C(C)C
O=C([O-])CC1CN(C(=O)COc2ccccc2Br)CCO1
C[NH+]1CCC(C(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccnc4ccccc34)cc2)CC1
CC(C)[NH2+]CCCN(C)S(=O)(=O)NCC(F)(F)C(F)F
C=CCN1CC(C(=O)N2CCN(CCC)C(=O)C2)CC1=O
Cc1cccc(N2CCN(C(=O)CSc3nnc4ccc(C(F)(F)F)cn34)CC2)c1
CCCSCC(=O)c1c(Br)cnn1CC[NH+](C)C
CC1=C(C(N)=O)C(c2cccnc2)n2nc(c3ccc(N(C)C)cc3)nc2N1
COC1CCC(C(=O)N2Cc3nc4c(c5ccccc5)c(C)[nH]n4c(=O)c3C2)CC1
CC=CCCCCCCCC[NH+](C)CC(O)C(O)C(O)C(O)CO
O=C([O-])C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Br)cc2)C1CCO
COc1ccccc1CN(C(N)=O)c1ccccc1Oc1ccccc1
CN1CCCN(S(=O)(=O)c2ccccc2Br)c2ccccc21
COc1c(C(N)=O)cc(C(C)(C)C)c(c2cnc(C)c(c3ccc(C(C)=O)cc3)c2)c1C#N
CC(C)CCC=COC=CCCC(C)C
Cc1cccc(Cl)c1S(=O)(=O)Nc1ccc(c2cn(C3CCC([NH+]4CCN(C)CC4)CC3)c3ncnc(N)c23)cc1F
C=CCN1CC2(CCC1=O)CCN(C(=O)CCc1cccc(F)c1)CC2
CC1(C(=O)C2CCc3cccnc32)CCCCO1
CC(C)([NH3+])CNC(=O)CC1CC[NH2+]CC1
Oc1cc(F)c2c(c1)C(c1ccc(O)c(F)c1)[NH2+]CC2
COc1ccc(C(=O)c2cc3ccc2C2CCC(O)(CN(CCc4cccs4)C(=O)Oc4ccc5ccccc5c4)C2(C)CCC=C(C)CCC(O)C3)cc1
COCC(=O)N(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(C)C
CCCn1ncnc1CC([NH2+]C)C(C)C(C)C
CC(C)CC(NC(=O)C([NH3+])CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)[O-]
Bc1cnn2c(NCc3cccnc3)cc(C3CCN(S(=O)(=O)c4cccc5ccccc45)CC3)nc12
Cc1c2c(cc3c4c(c(=O)oc13)CCC4)C[NH+](CCC[NH+]1CCOCC1)CO2
COC(C)(C)C[NH2+]CC1CCC(=O)N1
O=CC1(F)CCC(Nc2ccccc2)CC1
Cc1ccc(NC(C)c2c(Cl)ccc(F)c2Cl)cc1I
CCC(C)C(NC(=O)C([NH3+])CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(N)=O)C(=O)[O-]
CC1(C)C2CC(CNCC[NH2+]CC(c3ccccc3)c3ccccc3)CC1C2
NC(=N[NH3+])SCC(=O)Nc1ccc(Br)cc1Cl
CC(C)C(C)(C[NH3+])NS(=O)(=O)C(F)(F)F
C#CCCCn1nc(C)c(C(=O)[O-])c1C
O=C1CC(O)CN1Cc1cccc([N+](=O)[O-])c1
CCCn1cc(CNc2cc(C)ccc2F)cn1
CCCOc1ccc(C(F)(F)F)cc1NC(=O)C1Oc2ccccc2OC1C
CN(C)C(=O)c1cccc(c2ccnc(NC3CCCCC3)n2)c1
CC1(C)C(=O)N(c2cc(F)ccc2F)C(=O)N1Cc1ccccc1Cc1ccccc1
COc1cc2nc(Nc3nc(c4cccc5ccccc54)cs3)sc2cc1OC
COc1ccc(OCC[NH+]2CCN(C(=O)c3ccc(SC)cc3)CC2)cc1
C=CC(C)C(O)C(COCc1ccccc1)N(C(=O)[O-])C(C)(C)C
N#Cc1c[nH]c2ncc(C(=O)c3c(F)ccc(C(N)=O)c3F)c-2c1
CNc1cccc2c1cc(C#CCNc1ccc(S(C)(=O)=O)cc1F)n2CC(F)(F)F
CCc1cc(C[NH+]2CCCC2CO)n(CC)n1
C=CCc1ccccc1OCCCCn1c(CCc2ccccc2)nc2ccccc21
CCC[NH2+]C(Cc1ccc(CC)s1)c1ccc(F)cc1Br
Cc1sc(c2ccco2)nc1C#N
C=CCc1cc(CC([NH3+])C(=O)[O-])ccc1O
COc1ccc2occ(C(C#N)=Cc3cnccc3Cl)c2c1
CNC(=O)c1cc(c2cc3c(cc2OC)OCc2c(C(=O)N(C)C(C)(C)C)nn(c4cc(F)cc(F)c4)c2-3)cnc1N
O=C(NC1CCCc2ccccc21)C(C1CCCC1)[NH+]1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
CC(C)(C)c1cccc(Cl)c1O
CCOC(=O)C(CCCc1cc(Cl)c(Cl)c(OC)c1)(C(=O)OCC)C1CCCC1
CCCCc1cn(c2ccccc2C(C)=O)c(=O)n1Cc1ccc(c2ccccc2c2nn[n-]n2)cc1
O=C(C=Cc1ccc2c(c1)OCO2)Nc1ccc(F)cc1Br
OCc1nccc2c(F)c(F)c(F)cc12
CCNc1cc(NCc2ncc(CC)o2)nc(C(C)C)n1
Cc1ccccc1CC(Cc1cccc(Cl)c1F)C(=O)[O-]
CC1(NS(=O)(=O)CC2CCCO2)CCCCC1
Cc1cc(C(=O)N(C)C)ccc1NC(=O)C[NH+]1CCC(C(=O)NCCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)CC1
COCCOCCCNC(=O)c1cccnc1Nc1ccccc1F
CC(CC[NH3+])(C(=O)[O-])c1c(F)cccc1F
CC[NH+](CC)Cc1cc(C(C)=NNC(=S)Nc2ccccc2F)ccc1O
O=C(Cc1ccc(Cl)cc1)c1cc2ccc(Cl)cc2sc1=O
CCC(COC)[NH2+]CC(C)SC
C=CCC[NH2+]Cc1ccc(c2ccc(C(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1
c1ccc(N(c2ccc(c3ccc(N(c4ccc(c5ccccc5)cc4)c4ccc(c5ccc(N(c6ccc(c7ccc(N(c8ccccc8)c8cccc9ccccc89)cc7)cc6)c6cccc7ccccc67)cc5)cc4)cc3)cc2)c2cccc3ccccc23)cc1
CC[NH+]1CCN(C(=O)CCc2cnoc2c2ccc(F)cc2)CC1
CC(C[NH3+])CN(C)C(=O)C1CCC2CCCCC2C1
CC([NH3+])C(Oc1ccc(CC#N)cc1)c1cnn(C)c1
O=C(c1cc(COc2c(F)cccc2F)on1)N1CCC(c2ccccc2Cl)C1
Cc1ccccc1CN1C(=O)CC2C1CC[NH+]2Cc1ccncc1
CC(C)(C)OC(=O)NCCC1CCN(C(=O)c2cc(O)cc(Oc3ccc(C#N)cc3)c2)CC1
CN(CC1([NH+](C)C)CCC1)c1ccc(C(N)=S)cn1
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c(C)c3)n2c2cc(OC)ccc2OC)cc1
CCn1cnc(S(=O)(=O)NC2(CBr)CCC(C)CC2)c1
CCOc1cc(C2C(c3ccc(OC)c(Br)c3)=C(O)C(=O)N2c2ccc(C)cc2)cc(Cl)c1O
Nc1nc(CC(=O)N(Cc2ccco2)CC(F)(F)F)cs1
CN(CCCNc1cc[nH+]c2cc(Cl)ccc12)C(=O)C(Cl)Cl
COC(=O)CCCCCOC1C=C2CC(O[Si](C)(C)C(C)(C)C)CCC2(C)C2CCC3(C)C(C(C)=O)CCC3C12
CSc1ncc(C(=O)NCCc2ccccn2)c(Nc2ccc3[nH]ncc3c2)n1

CC(C)Sc1ccc(C(=O)Nc2nnc(c3cc(Cl)sc3Cl)o2)cc1

O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCC1c1nnc2ccccn12

Cc1c(OCCCCO)ccc(C(C)[NH+]2CC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)c1C

NNC(Cc1ccc(F)c(Br)c1)c1ccc(Br)cc1F

CNC(C#N)c1cc(Br)c2c(c1)OCCO2

Fc1cncc(CNc2nc(Cl)c(Cc3cnc4[nH]cccc3-4)s2)c1

CC(C)N(CCO)S(=O)(=O)c1ccc(Br)cc1Br

CCc1cnc(C[NH+]=C(N)NC2CCCCC2)o1

CC(C(=O)Nc1cc(C(=O)N2CCCC2)ccc1Cl)[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2cc(C(=O)Nc3ccccc3)ccc2Cl)CC1

CC(O)C(=O)NC1CCCOc2c(F)cccc21

S=C(NCc1ccc(c2ccccc2)o1)Nc1ncc(Br)nc1Br

[NH3+]C1COCc2c(Cl)cc(Br)cc21

CCCn1cnnc1C(C)NC(=O)N1CCN(C2CCCC2)C(=O)C1

COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)cc1OC

COc1cc(C(C)=O)ccc1OCCCC(=O)NCc1ccc(n2ccnc2)c(F)c1

C=C(C)CC1N(C(=O)c2cccc(C(F)(F)F)c2)c2ccccc2C12CC[NH2+]CC2

COc1cc(C=C2CCCN3C2=[NH+]OC3(COC(C)C)c2ccc(C)cc2)ccc1n1cnc(C)c1

CCc1nc(c2cccnc2)sc1C[NH2+]CC(C)C

Cc1ccc(CCC(C)C)cc1N(C)C(C)C

O=C([O-])CC1CN(C(=O)COc2ccccc2Br)CCO1

C[NH+]1CCC(C(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccnc4ccccc34)cc2)CC1

CC(C)[NH2+]CCCN(C)S(=O)(=O)NCC(F)(F)C(F)F

C=CCN1CC(C(=O)N2CCN(CCC)C(=O)C2)CC1=O

Cc1cccc(N2CCN(C(=O)CSc3nnc4ccc(C(F)(F)F)cn34)CC2)c1

CCCSCC(=O)c1c(Br)cnn1CC[NH+](C)C

CC1=C(C(N)=O)C(c2cccnc2)n2nc(c3ccc(N(C)C)cc3)nc2N1

COC1CCC(C(=O)N2Cc3nc4c(c5ccccc5)c(C)[nH]n4c(=O)c3C2)CC1

CC=CCCCCCCCC[NH+](C)CC(O)C(O)C(O)C(O)CO

O=C([O-])C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Br)cc2)C1CCO

COc1ccccc1CN(C(N)=O)c1ccccc1Oc1ccccc1

CN1CCCN(S(=O)(=O)c2ccccc2Br)c2ccccc21

COc1c(C(N)=O)cc(C(C)(C)C)c(c2cnc(C)c(c3ccc(C(C)=O)cc3)c2)c1C#N

CC(C)CCC=COC=CCCC(C)C

Cc1cccc(Cl)c1S(=O)(=O)Nc1ccc(c2cn(C3CCC([NH+]4CCN(C)CC4)CC3)c3ncnc(N)c23)cc1F

C=CCN1CC2(CCC1=O)CCN(C(=O)CCc1cccc(F)c1)CC2

CC1(C(=O)C2CCc3cccnc32)CCCCO1

CC(C)([NH3+])CNC(=O)CC1CC[NH2+]CC1

Oc1cc(F)c2c(c1)C(c1ccc(O)c(F)c1)[NH2+]CC2

COc1ccc(C(=O)c2cc3ccc2C2CCC(O)(CN(CCc4cccs4)C(=O)Oc4ccc5ccccc5c4)C2(C)CCC=C(C)CCC(O)C3)cc1

COCC(=O)N(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(C)C

CCCn1ncnc1CC([NH2+]C)C(C)C(C)C

CC(C)CC(NC(=O)C([NH3+])CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)[O-]

Bc1cnn2c(NCc3cccnc3)cc(C3CCN(S(=O)(=O)c4cccc5ccccc45)CC3)nc12

Cc1c2c(cc3c4c(c(=O)oc13)CCC4)C[NH+](CCC[NH+]1CCOCC1)CO2

COC(C)(C)C[NH2+]CC1CCC(=O)N1

O=CC1(F)CCC(Nc2ccccc2)CC1

Cc1ccc(NC(C)c2c(Cl)ccc(F)c2Cl)cc1I

CCC(C)C(NC(=O)C([NH3+])CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(N)=O)C(=O)[O-]

CC1(C)C2CC(CNCC[NH2+]CC(c3ccccc3)c3ccccc3)CC1C2

NC(=N[NH3+])SCC(=O)Nc1ccc(Br)cc1Cl

CC(C)C(C)(C[NH3+])NS(=O)(=O)C(F)(F)F

C#CCCCn1nc(C)c(C(=O)[O-])c1C

O=C1CC(O)CN1Cc1cccc([N+](=O)[O-])c1

CCCn1cc(CNc2cc(C)ccc2F)cn1

CCCOc1ccc(C(F)(F)F)cc1NC(=O)C1Oc2ccccc2OC1C

CN(C)C(=O)c1cccc(c2ccnc(NC3CCCCC3)n2)c1

CC1(C)C(=O)N(c2cc(F)ccc2F)C(=O)N1Cc1ccccc1Cc1ccccc1

COc1cc2nc(Nc3nc(c4cccc5ccccc54)cs3)sc2cc1OC

COc1ccc(OCC[NH+]2CCN(C(=O)c3ccc(SC)cc3)CC2)cc1

C=CC(C)C(O)C(COCc1ccccc1)N(C(=O)[O-])C(C)(C)C

N#Cc1c[nH]c2ncc(C(=O)c3c(F)ccc(C(N)=O)c3F)c-2c1

CNc1cccc2c1cc(C#CCNc1ccc(S(C)(=O)=O)cc1F)n2CC(F)(F)F

CCc1cc(C[NH+]2CCCC2CO)n(CC)n1

C=CCc1ccccc1OCCCCn1c(CCc2ccccc2)nc2ccccc21

CCC[NH2+]C(Cc1ccc(CC)s1)c1ccc(F)cc1Br

Cc1sc(c2ccco2)nc1C#N

C=CCc1cc(CC([NH3+])C(=O)[O-])ccc1O

COc1ccc2occ(C(C#N)=Cc3cnccc3Cl)c2c1

CNC(=O)c1cc(c2cc3c(cc2OC)OCc2c(C(=O)N(C)C(C)(C)C)nn(c4cc(F)cc(F)c4)c2-3)cnc1N

O=C(NC1CCCc2ccccc21)C(C1CCCC1)[NH+]1CCN(C(=O)c2ccc3c(c2)OCO3)CC1

CC(C)(C)c1cccc(Cl)c1O

CCOC(=O)C(CCCc1cc(Cl)c(Cl)c(OC)c1)(C(=O)OCC)C1CCCC1

CCCCc1cn(c2ccccc2C(C)=O)c(=O)n1Cc1ccc(c2ccccc2c2nn[n-]n2)cc1

O=C(C=Cc1ccc2c(c1)OCO2)Nc1ccc(F)cc1Br

OCc1nccc2c(F)c(F)c(F)cc12

CCNc1cc(NCc2ncc(CC)o2)nc(C(C)C)n1

Cc1ccccc1CC(Cc1cccc(Cl)c1F)C(=O)[O-]

CC1(NS(=O)(=O)CC2CCCO2)CCCCC1

Cc1cc(C(=O)N(C)C)ccc1NC(=O)C[NH+]1CCC(C(=O)NCCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)CC1

COCCOCCCNC(=O)c1cccnc1Nc1ccccc1F

CC(CC[NH3+])(C(=O)[O-])c1c(F)cccc1F

CC[NH+](CC)Cc1cc(C(C)=NNC(=S)Nc2ccccc2F)ccc1O

O=C(Cc1ccc(Cl)cc1)c1cc2ccc(Cl)cc2sc1=O

CCC(COC)[NH2+]CC(C)SC

C=CCC[NH2+]Cc1ccc(c2ccc(C(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1

c1ccc(N(c2ccc(c3ccc(N(c4ccc(c5ccccc5)cc4)c4ccc(c5ccc(N(c6ccc(c7ccc(N(c8ccccc8)c8cccc9ccccc89)cc7)cc6)c6cccc7ccccc67)cc5)cc4)cc3)cc2)c2cccc3ccccc23)cc1

CC[NH+]1CCN(C(=O)CCc2cnoc2c2ccc(F)cc2)CC1

CC(C[NH3+])CN(C)C(=O)C1CCC2CCCCC2C1

CC([NH3+])C(Oc1ccc(CC#N)cc1)c1cnn(C)c1

O=C(c1cc(COc2c(F)cccc2F)on1)N1CCC(c2ccccc2Cl)C1

Cc1ccccc1CN1C(=O)CC2C1CC[NH+]2Cc1ccncc1

CC(C)(C)OC(=O)NCCC1CCN(C(=O)c2cc(O)cc(Oc3ccc(C#N)cc3)c2)CC1

CN(CC1([NH+](C)C)CCC1)c1ccc(C(N)=S)cn1

CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c(C)c3)n2c2cc(OC)ccc2OC)cc1

CCn1cnc(S(=O)(=O)NC2(CBr)CCC(C)CC2)c1

CCOc1cc(C2C(c3ccc(OC)c(Br)c3)=C(O)C(=O)N2c2ccc(C)cc2)cc(Cl)c1O

Nc1nc(CC(=O)N(Cc2ccco2)CC(F)(F)F)cs1

CN(CCCNc1cc[nH+]c2cc(Cl)ccc12)C(=O)C(Cl)Cl

COC(=O)CCCCCOC1C=C2CC(O[Si](C)(C)C(C)(C)C)CCC2(C)C2CCC3(C)C(C(C)=O)CCC3C12

CSc1ncc(C(=O)NCCc2ccccn2)c(Nc2ccc3[nH]ncc3c2)n1