AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
CC(C(=O)Nc1ccc(F)c(N)c1)[NH+](C)Cc1cccs1
Cc1ccc(C[NH+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)N3CCCCC3)cs2)cc1
CCN(CC)n1ccc2c(N)cnn21
CC[NH+](CCn1c(C(C)C)n[nH]c1=S)C1CC1
Cc1nccc(CNC(=O)CC2CS(=O)(=O)CCN2)n1
O=C(CCn1cncn1)Nc1nc(c2ccccn2)cs1
CCC([NH2+]CC1CCCCC1C)C(N)=O
CCCc1nnc(SCc2ccc(C)cc2)n1N=Cc1ccc(N(CC)CC)cc1
C#Cc1cccc(NC(=O)N(CC(=O)[O-])C(C)C)c1
COc1cccc2c1Oc1ccccc1[NH+]=C2N1CCN(C(=O)Nc2cccc(Cl)c2)C(C)C1
O=C(Nc1ccc(C(=O)N=C2C=CC3C=C(S(=O)(=O)[O-])C=CC3C2=O)cc1)Nc1ccc(C(=O)N=C2C=CC3C=C(S(=O)(=O)[O-])C=CC3C2=O)cc1
NNC(Cc1ccnc(N)c1)Cc1ccccc1F
CCOC(=O)c1cn(CC)c2cc(Br)ccc2c1=O
CC(C)NC(=O)c1cnc(N(C)C)nc1C1CCN(C(=O)NCc2ccco2)C1
Cc1ccc2oc(C(=O)OC(C)(C)C)c(C)c2c1O
CC(C)(C#N)Nc1ccc(c2cc(Br)cs2)nn1
CC(C)Cc1ccc(C(O)COCc2ccccc2)cc1
O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccccc1I
CC(C)C[NH2+]CC1CCCCN1CCC(=O)N(C)C
COc1ccc(C(O)C(C[NH3+])c2ccc(Cl)cc2)cc1
CC(=O)O[IH2](OC(C)=O)c1cccc(C)c1
CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(c3ccc(N(CCOC)C(=O)c4ccc(F)nc4)nc3)nc21
CCNc1cccc(Nc2ccn(C)n2)c1[N+](=O)[O-]
Cc1cc(N)c(Nc2ccccn2)cc1C
O=C(Nc1ccc(Cl)cc1N1CCN(CCC(F)(F)F)CC1)c1ccc(CNC(=O)N2CCC(CCl)CC2)c(F)c1F
COc1cccc(Oc2ccccc2NC(=O)C(C)OC)c1
COc1ccc(Nc2cc(N3CCOCC3)nc(Nc3ccc(OC)cc3)n2)cc1
C[NH+]1CCC2C(CCC3C4CCCCC4CCC23)C1
COC1(C(O)C2CCCCCC2)CCC(C)CC1
CC(C)(O)c1ccc(CNC(=O)NC(CCC(=O)[O-])Cc2ccccc2)cc1
CCCCCCCCCCCCCCCCCCC[n+]1ccc(CCCCCCCC)cc1
CC(=O)N(CCC(=O)NC1CC1)c1cccc(C#N)c1
CN(CC[NH+](C)C)c1ccc(c2cc3ncccc3c(C3([NH3+])CCC([NH3+])CC3)n2)cc1
Cc1cc(C)cc(C[NH+]2CCn3nc(CNC(=O)C4CCC4)cc3C2)c1
CC(C)(C)OC(=O)N1CC(c2nccnc2Oc2ccccc2)C1
COc1cc(C2c3cc4c(cc3C(Nc3ccc(CO)cn3)C3COC(=O)C23)OCO4)cc(OC)c1O
CCCOC(=O)c1cc2c(nc3sccn32)s1
CC(Cc1cccc(F)c1)C(=O)NCC1(c2cccc(F)c2)CCOCC1
COc1ccc(NC(C)=O)c(NC(=O)c2nn(c3cccc(C(F)(F)F)c3)c(C)cc2=O)c1
CC(CO[Si](C)(C)C(C)(C)C)C1CC(CCO)CC(Sc2ccccc2)O1
CCC(C)NC(=O)c1cccc(NC(=O)C[NH+]2CCC(C(=O)NCCC(=O)Nc3ccc(OC)c(NC(=O)c4ccccc4)c3)CC2)c1C
O=C(NCCCc1ccccc1)c1cc(c2ccc(F)cc2)on1
CC(NC(=O)N1CCCC12CCCCC2)c1nnc2n1CCC2
CCC1=C(CC)C(=C(c2ccc3ccc4ccc(C(=C5N=C(C(=O)OCc6ccccc6)C(CC)=C5CC)c5c(CC)c(CC)c(C(=O)OCc6ccccc6)n5B(F)F)nc4c3n2)c2[nH]c(C(=O)OCc3ccccc3)c(CC)c2CC)N=C1C(=O)OCc1ccccc1
O=CNC1(c2ccccc2)COCO1
CCC1(CC)CCN(C(=O)c2cccc(O)c2O)CC1
CCC1(CNc2cc(C)cnn2)CCC1
OC(c1ccc(Br)cc1)c1c(F)cccc1Br
CSc1cccc(Sc2nccc(=O)[nH]2)c1C(=O)[O-]
O=C(Nc1cccc(F)c1F)Nc1sccc1C(=O)[O-]
CCNC(NCc1ccco1)=[NH+]Cc1ccccc1OC(F)(F)F
C[NH+]1CCCN(C(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)CC1
CCCCCC(C)(C)CNC(=O)c1cc(Cl)ccc1N
COc1cccc(C(=O)Nc2cc(Cl)ccc2C)c1N
Cc1[nH]cnc1CC(NC=O)C(=O)[O-]
Cc1ncc(C2[NH2+]CCCC2O)c(C)n1
NS(=O)(=O)c1ccc(C2CC2C(=O)Nc2ccc(F)c(F)c2)cc1
COC(=O)CCCCCCC1=CC(OPI)CC1=O
Cc1c(C#N)c(N)n(C2OCC(O)C(O)C2O)c(=S)c1C#N
Cn1cncc1C1C[NH+](C)CC1NC(=O)c1c[nH+]c2cccnn12
Cc1ccc(C(Br)c2cc(F)c(F)cc2F)cc1Cl
CC(=O)CCc1ccc2[nH]c3c(c2c1)CCCC3
CC([NH3+])C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]
CCC1CC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(Oc3nc4ccc(OC)cc4nc3N(C)C)CN2C(=O)C1NC(=O)OC(C)(C)C(F)(F)F
Cc1cc(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)n(C)n1
CC(=O)c1ccc(O)c(NCc2ccc(Nc3cccc(C)c3)cc2)c1
CCn1nnc(C=O)c1C=Cc1ccc(C)cc1
O=C(COc1ccccc1Cc1ccccc1)NCCc1ccc(O)c(O)c1
CC(=O)Nc1ccc(C=CC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1
Cc1ccc2c(c3ncc(F)c(NC4CCCCC4NS(C)(=O)=O)n3)cnc-2[nH]1
CCC[NH+]1CCC(NC(NCc2cccc(C[NH+](C)CC)c2)=[NH+]C)CC1
Cc1nnc(NCCCOc2ccccc2)c(C#N)c1C
Cc1c(NC(=O)C[NH+]2CCC(C(=O)NC(C(=O)Nc3ccccc3Cl)C(C)C)CC2)cccc1C(=O)NC1CCCC1
COc1ccc(C(=O)[O-])c(Nc2cccc(C(=O)[O-])c2)c1
CN(c1ccc(C#N)cc1)C(C[NH3+])c1ccc(F)cc1
O=C(Cc1cccnc1)Nc1nc(CC[NH+]2CCC([NH+]3CCCC3)CC2)cs1
O=C1Nc2ccc(c3ccc4oc(NC5CCCCC5)nc4c3)cc2CO1
CCOc1ccc(n2c(COc3ccccc3)nnc2SCc2ccc([N+](=O)[O-])cc2)cc1
CC(C)(C)C1CCCCC1[NH2+]CC(=O)N1CCc2ccccc21
NS(=O)(=O)c1ccc(N2C(=O)CC(N(CC[NH+]3CCOCC3)S(=O)(=O)c3ccc(F)cc3)C2=O)cc1
CC[NH2+]C(C1CCC(C)C(C)C1)C1COc2ccccc21
C=CCOC1(C)CCN(c2c(C(O)C(=O)[O-])c(C)cn3nc(c4cccc(Br)c4)cc23)CC1
Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4ccc(C(=O)NCc5ccncc5)cc4)c3Cl)c2n1
Cc1nc(CSc2ncccc2C(=O)[O-])cs1
Cc1ccsc1C(=O)NCC(C)(C)C#N
CCCCC(C(C#N)C(=O)OCC)C(C)c1ccccc1
Cc1cc(c2cnc(C)nc2C2CC[NH+](CC(N)=O)CC2)on1
CC(c1ccncc1)[NH+]1CCC(C(=O)[O-])C1C
CC(OCC1CCCO1)C(=O)N1CCOCC1C1CCCO1
CNc1cc([N+](=O)[O-])cc(NC2CCCNC2=O)n1
C[NH2+]CCCc1cnc(Cc2cccs2)s1
CC1=CCC(CCC(C)C)C=C1
CC(=O)C(C)CC(=O)N1CC(=O)N(C2CCCCC2)CC(OCc2ccccc2)C1
CCOc1cc(C=Nn2c(=O)c3ccccc3nc2c2cccc(C(F)(F)F)c2)c(Br)c(Br)c1OCC(=O)OC
COC(=O)[N-]C(=O)C(C)OC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1
Cn1cc(Cl)c(CC(NC(=O)C=Cc2cc(Cl)ccc2n2cnnn2)c2nc(c3ccc4[nH]c(=O)cc(C=O)c4c3)c(Cl)[nH]2)n1
CC1CCC(OCc2csnn2)C[NH2+]1
CCc1ccc2c(c1)OC(O)C(C)(C)C2N1C(N)=N[NH+](C)C1N
O=C(c1ccc(CBr)cc1)N1CCC([NH+]2CCOCC2)C1
N#CNCCCCC(=O)c1ccc(c2ccccc2)cc1

CC(C(=O)Nc1ccc(F)c(N)c1)[NH+](C)Cc1cccs1

Cc1ccc(C[NH+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)N3CCCCC3)cs2)cc1

CCN(CC)n1ccc2c(N)cnn21

CC[NH+](CCn1c(C(C)C)n[nH]c1=S)C1CC1

Cc1nccc(CNC(=O)CC2CS(=O)(=O)CCN2)n1

O=C(CCn1cncn1)Nc1nc(c2ccccn2)cs1

CCC([NH2+]CC1CCCCC1C)C(N)=O

CCCc1nnc(SCc2ccc(C)cc2)n1N=Cc1ccc(N(CC)CC)cc1

C#Cc1cccc(NC(=O)N(CC(=O)[O-])C(C)C)c1

COc1cccc2c1Oc1ccccc1[NH+]=C2N1CCN(C(=O)Nc2cccc(Cl)c2)C(C)C1

O=C(Nc1ccc(C(=O)N=C2C=CC3C=C(S(=O)(=O)[O-])C=CC3C2=O)cc1)Nc1ccc(C(=O)N=C2C=CC3C=C(S(=O)(=O)[O-])C=CC3C2=O)cc1

NNC(Cc1ccnc(N)c1)Cc1ccccc1F

CCOC(=O)c1cn(CC)c2cc(Br)ccc2c1=O

CC(C)NC(=O)c1cnc(N(C)C)nc1C1CCN(C(=O)NCc2ccco2)C1

Cc1ccc2oc(C(=O)OC(C)(C)C)c(C)c2c1O

CC(C)(C#N)Nc1ccc(c2cc(Br)cs2)nn1

CC(C)Cc1ccc(C(O)COCc2ccccc2)cc1

O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccccc1I

CC(C)C[NH2+]CC1CCCCN1CCC(=O)N(C)C

COc1ccc(C(O)C(C[NH3+])c2ccc(Cl)cc2)cc1

CC(=O)O[IH2](OC(C)=O)c1cccc(C)c1

CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(c3ccc(N(CCOC)C(=O)c4ccc(F)nc4)nc3)nc21

CCNc1cccc(Nc2ccn(C)n2)c1[N+](=O)[O-]

Cc1cc(N)c(Nc2ccccn2)cc1C

O=C(Nc1ccc(Cl)cc1N1CCN(CCC(F)(F)F)CC1)c1ccc(CNC(=O)N2CCC(CCl)CC2)c(F)c1F

COc1cccc(Oc2ccccc2NC(=O)C(C)OC)c1

COc1ccc(Nc2cc(N3CCOCC3)nc(Nc3ccc(OC)cc3)n2)cc1

C[NH+]1CCC2C(CCC3C4CCCCC4CCC23)C1

COC1(C(O)C2CCCCCC2)CCC(C)CC1

CC(C)(O)c1ccc(CNC(=O)NC(CCC(=O)[O-])Cc2ccccc2)cc1

CCCCCCCCCCCCCCCCCCC[n+]1ccc(CCCCCCCC)cc1

CC(=O)N(CCC(=O)NC1CC1)c1cccc(C#N)c1

CN(CC[NH+](C)C)c1ccc(c2cc3ncccc3c(C3([NH3+])CCC([NH3+])CC3)n2)cc1

Cc1cc(C)cc(C[NH+]2CCn3nc(CNC(=O)C4CCC4)cc3C2)c1

CC(C)(C)OC(=O)N1CC(c2nccnc2Oc2ccccc2)C1

COc1cc(C2c3cc4c(cc3C(Nc3ccc(CO)cn3)C3COC(=O)C23)OCO4)cc(OC)c1O

CCCOC(=O)c1cc2c(nc3sccn32)s1

CC(Cc1cccc(F)c1)C(=O)NCC1(c2cccc(F)c2)CCOCC1

COc1ccc(NC(C)=O)c(NC(=O)c2nn(c3cccc(C(F)(F)F)c3)c(C)cc2=O)c1

CC(CO[Si](C)(C)C(C)(C)C)C1CC(CCO)CC(Sc2ccccc2)O1

CCC(C)NC(=O)c1cccc(NC(=O)C[NH+]2CCC(C(=O)NCCC(=O)Nc3ccc(OC)c(NC(=O)c4ccccc4)c3)CC2)c1C

O=C(NCCCc1ccccc1)c1cc(c2ccc(F)cc2)on1

CC(NC(=O)N1CCCC12CCCCC2)c1nnc2n1CCC2

CCC1=C(CC)C(=C(c2ccc3ccc4ccc(C(=C5N=C(C(=O)OCc6ccccc6)C(CC)=C5CC)c5c(CC)c(CC)c(C(=O)OCc6ccccc6)n5B(F)F)nc4c3n2)c2[nH]c(C(=O)OCc3ccccc3)c(CC)c2CC)N=C1C(=O)OCc1ccccc1

O=CNC1(c2ccccc2)COCO1

CCC1(CC)CCN(C(=O)c2cccc(O)c2O)CC1

CCC1(CNc2cc(C)cnn2)CCC1

OC(c1ccc(Br)cc1)c1c(F)cccc1Br

CSc1cccc(Sc2nccc(=O)[nH]2)c1C(=O)[O-]

O=C(Nc1cccc(F)c1F)Nc1sccc1C(=O)[O-]

CCNC(NCc1ccco1)=[NH+]Cc1ccccc1OC(F)(F)F

C[NH+]1CCCN(C(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)CC1

CCCCCC(C)(C)CNC(=O)c1cc(Cl)ccc1N

COc1cccc(C(=O)Nc2cc(Cl)ccc2C)c1N

Cc1[nH]cnc1CC(NC=O)C(=O)[O-]

Cc1ncc(C2[NH2+]CCCC2O)c(C)n1

NS(=O)(=O)c1ccc(C2CC2C(=O)Nc2ccc(F)c(F)c2)cc1

COC(=O)CCCCCCC1=CC(OPI)CC1=O

Cc1c(C#N)c(N)n(C2OCC(O)C(O)C2O)c(=S)c1C#N

Cn1cncc1C1C[NH+](C)CC1NC(=O)c1c[nH+]c2cccnn12

Cc1ccc(C(Br)c2cc(F)c(F)cc2F)cc1Cl

CC(=O)CCc1ccc2[nH]c3c(c2c1)CCCC3

CC([NH3+])C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]

CCC1CC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(Oc3nc4ccc(OC)cc4nc3N(C)C)CN2C(=O)C1NC(=O)OC(C)(C)C(F)(F)F

Cc1cc(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)n(C)n1

CC(=O)c1ccc(O)c(NCc2ccc(Nc3cccc(C)c3)cc2)c1

CCn1nnc(C=O)c1C=Cc1ccc(C)cc1

O=C(COc1ccccc1Cc1ccccc1)NCCc1ccc(O)c(O)c1

CC(=O)Nc1ccc(C=CC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1

Cc1ccc2c(c3ncc(F)c(NC4CCCCC4NS(C)(=O)=O)n3)cnc-2[nH]1

CCC[NH+]1CCC(NC(NCc2cccc(C[NH+](C)CC)c2)=[NH+]C)CC1

Cc1nnc(NCCCOc2ccccc2)c(C#N)c1C

Cc1c(NC(=O)C[NH+]2CCC(C(=O)NC(C(=O)Nc3ccccc3Cl)C(C)C)CC2)cccc1C(=O)NC1CCCC1

COc1ccc(C(=O)[O-])c(Nc2cccc(C(=O)[O-])c2)c1

CN(c1ccc(C#N)cc1)C(C[NH3+])c1ccc(F)cc1

O=C(Cc1cccnc1)Nc1nc(CC[NH+]2CCC([NH+]3CCCC3)CC2)cs1

O=C1Nc2ccc(c3ccc4oc(NC5CCCCC5)nc4c3)cc2CO1

CCOc1ccc(n2c(COc3ccccc3)nnc2SCc2ccc([N+](=O)[O-])cc2)cc1

CC(C)(C)C1CCCCC1[NH2+]CC(=O)N1CCc2ccccc21

NS(=O)(=O)c1ccc(N2C(=O)CC(N(CC[NH+]3CCOCC3)S(=O)(=O)c3ccc(F)cc3)C2=O)cc1

CC[NH2+]C(C1CCC(C)C(C)C1)C1COc2ccccc21

C=CCOC1(C)CCN(c2c(C(O)C(=O)[O-])c(C)cn3nc(c4cccc(Br)c4)cc23)CC1

Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4ccc(C(=O)NCc5ccncc5)cc4)c3Cl)c2n1

Cc1nc(CSc2ncccc2C(=O)[O-])cs1

Cc1ccsc1C(=O)NCC(C)(C)C#N

CCCCC(C(C#N)C(=O)OCC)C(C)c1ccccc1

Cc1cc(c2cnc(C)nc2C2CC[NH+](CC(N)=O)CC2)on1

CC(c1ccncc1)[NH+]1CCC(C(=O)[O-])C1C

CC(OCC1CCCO1)C(=O)N1CCOCC1C1CCCO1

CNc1cc([N+](=O)[O-])cc(NC2CCCNC2=O)n1

C[NH2+]CCCc1cnc(Cc2cccs2)s1

CC1=CCC(CCC(C)C)C=C1

CC(=O)C(C)CC(=O)N1CC(=O)N(C2CCCCC2)CC(OCc2ccccc2)C1

CCOc1cc(C=Nn2c(=O)c3ccccc3nc2c2cccc(C(F)(F)F)c2)c(Br)c(Br)c1OCC(=O)OC

COC(=O)[N-]C(=O)C(C)OC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1

Cn1cc(Cl)c(CC(NC(=O)C=Cc2cc(Cl)ccc2n2cnnn2)c2nc(c3ccc4[nH]c(=O)cc(C=O)c4c3)c(Cl)[nH]2)n1

CC1CCC(OCc2csnn2)C[NH2+]1

CCc1ccc2c(c1)OC(O)C(C)(C)C2N1C(N)=N[NH+](C)C1N

O=C(c1ccc(CBr)cc1)N1CCC([NH+]2CCOCC2)C1

N#CNCCCCC(=O)c1ccc(c2ccccc2)cc1