AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
C[NH+]1CCc2[nH+]c3c(O)cccc3c(N)c2C1
COc1cc2c(c(OC)c1)C(O)(c1cc(C(C)(C)C)ccc1OC)C[NH+](C(C)C)C2
C[NH+]=C(NCCCOCC1CCCO1)NCCn1cc(C)cn1
COC(=O)C=C(C)CCc1ccc(c2ccncc2)cc1
Cc1ccc2[nH]c(=S)n(c3ccc(Br)cc3Br)c2c1
COC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)[O-])cc1OC
CC(C)(C)OC(=O)C1CC(CBr)CN1S(=O)(=O)c1ccccc1
C[NH+](CCO)C1=CC(=O)CC(C)(C)C1
COc1cc(C(=O)NCCNc2ccc(C(F)(F)F)cn2)cc(OC)c1OC
COC(=O)CCN(Cc1ccccc1)C(=O)c1ccc(n2nc(C)c(Br)c2C)cc1
CC(CCCBr)C(Sc1ccccc1)C(=O)[Si](C)(c1ccccc1)c1ccccc1
COCCNS(=O)(=O)c1cccc(C(=O)N2CCN(c3nc4cccnc4s3)CC2)c1
C=C(C=C(CCCC)[NH+]=C(N)N)N1CC2CCC1[NH2+]2
COC1(CC(=O)c2c(C)cc(C)cc2C)CCC1
NC([NH3+])(CC(O)C(C[NH3+])CCC([NH3+])C(=O)[O-])C(=O)[O-]
Cc1cc(c2nc(Cl)c(Br)c(CC(C)C)n2)cc(C)n1
Cc1nn(C)c(Cl)c1C=CC(=O)NCC1(CO)CCCC1
COCCN(C)c1ncc(C[NH2+]C(C)C)cc1C
Cn1nc(c2ccc(O)cc2)cc1C(=O)[O-]
c1ccc(c2ccccc2N(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)c2ccc3c(c2)C2(c4ccccc4-3)c3ccc4ccccc4c3Oc3c2ccc2ccccc32)cc1
CC1CC(C(=O)NCC2(O)CCC2)CCC1=O
COC(=O)C1CCCN1c1c2c(cc(OC)c1OC)C[NH2+]CC2
N=C1C=C([NH3+])C(=[NH+]c2c(OCCCn3ccnc3)nn3ccccc23)N=C1Nc1c(OCCCn2ccnc2)nn2ccccc12
COc1ccc(Cl)c(NC(=O)C(C)(C)N2CC[NH2+]CC2)c1
O=C(CNc1ccccc1)NN=Cc1ccc(c2ccc(Cl)cc2Cl)o1
Cc1cc(C)c(NC(=O)C(C)Sc2nnc(c3ccc(C(C)(C)C)cc3)o2)c(C)c1
O=C(Nc1ccc(n2cccn2)nc1)C1CC1c1cccc(Br)c1
FC1(F)CNC(c2nc(c3ccc(Cn4cnc5ccccc54)cc3)no2)C1
COc1cc(Cl)nc(NC(=O)c2cc(C)c(Br)s2)n1
CC(C)CN(C(=O)CCC([NH3+])c1ccccc1)C(C)C
Cn1cccc1c1nc(c2ccccc2)nnc1c1ccccc1
C#CCC(C)Nc1nnc(CO)s1
COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cc(Cl)c(OC)c(Cl)c1
CCCCc1[nH+]cc(C=C(Cc2cccs2)C(=O)[O-])n1Cc1ccccc1Cl
CC(C)C(O)C1(C[NH3+])CCS(=O)(=O)C1
O=C1NC(=O)C(=Cc2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)N1
CC(C)(C)NC(=O)OC1(c2ccc(OCc3cccc4ccccc34)cc2)CCN(CC(O)CO)C1=O
COC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(=O)F)C(F)(F)F
COc1ccc(NS(=O)(=O)c2cc(F)ccc2N)cc1C
CC(C)(C)C1CCN(C(=O)NCC(C)(C)C2(O)CCOCC2)C1
CCn1c(SCC(=O)NCc2cc(OC)c(OC)c(OC)c2)nnc1c1ccc(C(C)(C)C)cc1
CCN(CC)c1ccc(N2CCN(C(=O)c3cc(c4cccc(OC)c4)nn3C)CC2)nn1
CCOCc1ccccc1CNC(=O)CCCNC(=O)c1ccc(OC)cc1
CC[NH2+]C(CC1CC1)c1ccccc1OC(C)C
COc1ccc(OCC(=O)Nc2ccc(Nc3cc(c4ccccc4)ncn3)cc2)c(C(C)(C)C)c1
CC1CCCC(=O)C1CCC1(C)OCCO1
CN=CC(=C[NH3+])c1cc2c(cc1C(F)F)N(c1cccc3c1NC(C)CC(=O)N3)CC(C)C2
O=C(NC1CCOCC1OCc1ccccn1)c1ncoc1C1CC1
O=C([O-])CNC(=O)CNC(=O)c1ccc(F)cc1Br
CCCS(=O)(=O)NC(CCO)C(C)C
CC(=O)c1cccc(NC(=O)Cn2c3c(c(=O)n2c2ccccc2)Cc2ccccc2O3)c1
O=C(NCc1ccco1)c1ccc(S(=O)(=O)NCc2ccccn2)cc1
C[NH+](C)Cc1ccc(Nc2ncc3c(F)c(CNC(=O)c4cccn(Cc5cccnc5)c4=O)ccc3n2)cc1
Cc1c(Cl)cccc1C[NH+]1CCC(O)CC1
CCCC[N+](C)(C)[Si](O)(O)O
CC(Cc1cccs1)Nc1cc[nH]c(=O)c1c1nc2cc3c(cc2[nH]1)CN(C1CCN(CCS(C)(=O)=O)CC1)C3=O
CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccc(C(=O)OC)c1
CCOc1ccc(CNC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1
CCCNC(=O)c1cccc(NC(=O)C[NH+]2CCC(C(=O)NCCC(=O)Nc3ccc(NC(=O)c4ccc(OC)cc4)c(C)c3)CC2)c1C
Cc1cnc(C(=O)N(CCC(=O)N2CCOCC2)Cc2ccccc2)cn1
CN(C)c1nccnc1N1CC[NH+](CC2CC2)C(CCO)C1
Cc1cc(NS(=O)(=O)c2ccc(F)cc2)n(c2cc(C)c3cccc(C)c3n2)n1
CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc3c(c2)OCO3)cc1
CC1(C)CC(=O)c2c(Cc3ccccn3)nn(c3ccc(C#N)c(Br)c3)c2C1
S=C(Nc1ccc2c(c1)OCO2)Nc1ccn(Cc2cccc3ccccc23)n1
COc1ccc(C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)c(O)c1
CC[NH2+]Cc1nc(C(OCC)C2CC2)no1
C=C(CCCC)N1C=C[NH+]=C(N)C1=C(CC)CC=CC
C[NH2+]CC1CCN(C(=O)C2CC2C2CCCCC2)CC1
O=C1C=C(Br)C(=O)C2=C1C(c1ccc(O)cc1)C1=CCC3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)C3C1C2
CCC=CC=CC=CC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC=CCCCCC)COP(=O)([O-])OC1C(O)C(O)C(O)C(O)C1O
CCN(C)C(=O)COc1ccc([N+](=O)[O-])c(C(=O)[O-])c1
COCc1cc(N2CCCCC2C(=O)[O-])nc(c2ccc(F)cc2)n1
CCOC(=O)C1C(=O)C=C(Nc2cc(Cl)c(Cl)cc2Cl)CC1C
Cc1ccccc1CN(C)C(=O)C=Cc1cc(Cl)c2c(c1)OCCO2
O=S(=O)([O-])c1ccc(Cl)c2nonc12
CCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)Nc1ccc(OC)cc1)c1c(C)cccc1C
Cc1ccc(Cl)c(OCc2nnc(c3ccccc3)o2)c1
Cc1cc(N)c(Cl)cc1NC(=O)C1(C)CCCO1
N#Cc1nc(NCc2ccc(Cl)s2)ccc1[N+](=O)[O-]
CCC1CC2C=CC1C[NH+]2CCc1csc2ccccc12
COc1cc(OC)cc(C(=O)N=c2sc3c(C)cc(C)cc3n2CC(=O)[O-])c1
CCc1ccccc1NC(=O)C[NH+](C)C(C)C(=O)Nc1ccccc1C#N
CC(c1cccc(Cl)c1)[Si](Cl)(Cl)Cl
O=C(NCc1ccncc1)c1cccc(C(=O)Nc2ccc(F)c(Cl)c2)n1
Nc1nc(c2ccc(N(C(=O)C(F)(F)F)C3CC3)cc2)cs1
COc1cccc(CN(C)C(=O)CCCN2C(=O)NC(C)(C)C2=O)c1OC
C=CCC(C)NS(=O)(=O)c1cn[nH]c1C
CCOC(=O)c1cccnc1N1CCC(CC)(C(=O)[O-])C1
CCCS(=O)(=O)c1cccc(C(=O)NCCCC(=O)[O-])c1
Cc1ccc(C(C)[NH+]=C(N)NO)o1
CCn1nccc1CNc1cc(Cl)ccc1N(C)C
C[NH+](C)CCNC(=O)C1COC2(CCCCC2)N1C(=O)c1ccccc1
CC[NH2+]CC(C)C(=O)N(C)c1snc(C)c1C(=O)[O-]
CCNC(=O)c1ccc(NC(=O)COC2(C)C[NH2+]C2)cc1
Cc1cc(C)c(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)c(C)c1
Cn1cc(C(=O)N2CCOCC2)cc(NC(=O)c2ccccc2[N+](=O)[O-])c1=O
O=C(c1ccc(F)cc1)c1ccc(O)cc1F
NC(=O)CC1CN(c2nnc(N)o2)C1
CC1(C(=O)NC(C(=O)[O-])c2ccccc2)CCCO1

C[NH+]1CCc2[nH+]c3c(O)cccc3c(N)c2C1

COc1cc2c(c(OC)c1)C(O)(c1cc(C(C)(C)C)ccc1OC)C[NH+](C(C)C)C2

C[NH+]=C(NCCCOCC1CCCO1)NCCn1cc(C)cn1

COC(=O)C=C(C)CCc1ccc(c2ccncc2)cc1

Cc1ccc2[nH]c(=S)n(c3ccc(Br)cc3Br)c2c1

COC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)[O-])cc1OC

CC(C)(C)OC(=O)C1CC(CBr)CN1S(=O)(=O)c1ccccc1

C[NH+](CCO)C1=CC(=O)CC(C)(C)C1

COc1cc(C(=O)NCCNc2ccc(C(F)(F)F)cn2)cc(OC)c1OC

COC(=O)CCN(Cc1ccccc1)C(=O)c1ccc(n2nc(C)c(Br)c2C)cc1

CC(CCCBr)C(Sc1ccccc1)C(=O)[Si](C)(c1ccccc1)c1ccccc1

COCCNS(=O)(=O)c1cccc(C(=O)N2CCN(c3nc4cccnc4s3)CC2)c1

C=C(C=C(CCCC)[NH+]=C(N)N)N1CC2CCC1[NH2+]2

COC1(CC(=O)c2c(C)cc(C)cc2C)CCC1

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

Cc1cc(c2nc(Cl)c(Br)c(CC(C)C)n2)cc(C)n1

Cc1nn(C)c(Cl)c1C=CC(=O)NCC1(CO)CCCC1

COCCN(C)c1ncc(C[NH2+]C(C)C)cc1C

Cn1nc(c2ccc(O)cc2)cc1C(=O)[O-]

c1ccc(c2ccccc2N(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)c2ccc3c(c2)C2(c4ccccc4-3)c3ccc4ccccc4c3Oc3c2ccc2ccccc32)cc1

CC1CC(C(=O)NCC2(O)CCC2)CCC1=O

COC(=O)C1CCCN1c1c2c(cc(OC)c1OC)C[NH2+]CC2

N=C1C=C([NH3+])C(=[NH+]c2c(OCCCn3ccnc3)nn3ccccc23)N=C1Nc1c(OCCCn2ccnc2)nn2ccccc12

COc1ccc(Cl)c(NC(=O)C(C)(C)N2CC[NH2+]CC2)c1

O=C(CNc1ccccc1)NN=Cc1ccc(c2ccc(Cl)cc2Cl)o1

Cc1cc(C)c(NC(=O)C(C)Sc2nnc(c3ccc(C(C)(C)C)cc3)o2)c(C)c1

O=C(Nc1ccc(n2cccn2)nc1)C1CC1c1cccc(Br)c1

FC1(F)CNC(c2nc(c3ccc(Cn4cnc5ccccc54)cc3)no2)C1

COc1cc(Cl)nc(NC(=O)c2cc(C)c(Br)s2)n1

CC(C)CN(C(=O)CCC([NH3+])c1ccccc1)C(C)C

Cn1cccc1c1nc(c2ccccc2)nnc1c1ccccc1

C#CCC(C)Nc1nnc(CO)s1

COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cc(Cl)c(OC)c(Cl)c1

CCCCc1[nH+]cc(C=C(Cc2cccs2)C(=O)[O-])n1Cc1ccccc1Cl

CC(C)C(O)C1(C[NH3+])CCS(=O)(=O)C1

O=C1NC(=O)C(=Cc2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)N1

CC(C)(C)NC(=O)OC1(c2ccc(OCc3cccc4ccccc34)cc2)CCN(CC(O)CO)C1=O

COC(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(=O)F)C(F)(F)F

COc1ccc(NS(=O)(=O)c2cc(F)ccc2N)cc1C

CC(C)(C)C1CCN(C(=O)NCC(C)(C)C2(O)CCOCC2)C1

CCn1c(SCC(=O)NCc2cc(OC)c(OC)c(OC)c2)nnc1c1ccc(C(C)(C)C)cc1

CCN(CC)c1ccc(N2CCN(C(=O)c3cc(c4cccc(OC)c4)nn3C)CC2)nn1

CCOCc1ccccc1CNC(=O)CCCNC(=O)c1ccc(OC)cc1

CC[NH2+]C(CC1CC1)c1ccccc1OC(C)C

COc1ccc(OCC(=O)Nc2ccc(Nc3cc(c4ccccc4)ncn3)cc2)c(C(C)(C)C)c1

CC1CCCC(=O)C1CCC1(C)OCCO1

CN=CC(=C[NH3+])c1cc2c(cc1C(F)F)N(c1cccc3c1NC(C)CC(=O)N3)CC(C)C2

O=C(NC1CCOCC1OCc1ccccn1)c1ncoc1C1CC1

O=C([O-])CNC(=O)CNC(=O)c1ccc(F)cc1Br

CCCS(=O)(=O)NC(CCO)C(C)C

CC(=O)c1cccc(NC(=O)Cn2c3c(c(=O)n2c2ccccc2)Cc2ccccc2O3)c1

O=C(NCc1ccco1)c1ccc(S(=O)(=O)NCc2ccccn2)cc1

C[NH+](C)Cc1ccc(Nc2ncc3c(F)c(CNC(=O)c4cccn(Cc5cccnc5)c4=O)ccc3n2)cc1

Cc1c(Cl)cccc1C[NH+]1CCC(O)CC1

CCCC[N+](C)(C)[Si](O)(O)O

CC(Cc1cccs1)Nc1cc[nH]c(=O)c1c1nc2cc3c(cc2[nH]1)CN(C1CCN(CCS(C)(=O)=O)CC1)C3=O

CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccc(C(=O)OC)c1

CCOc1ccc(CNC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1

CCCNC(=O)c1cccc(NC(=O)C[NH+]2CCC(C(=O)NCCC(=O)Nc3ccc(NC(=O)c4ccc(OC)cc4)c(C)c3)CC2)c1C

Cc1cnc(C(=O)N(CCC(=O)N2CCOCC2)Cc2ccccc2)cn1

CN(C)c1nccnc1N1CC[NH+](CC2CC2)C(CCO)C1

Cc1cc(NS(=O)(=O)c2ccc(F)cc2)n(c2cc(C)c3cccc(C)c3n2)n1

CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc3c(c2)OCO3)cc1

CC1(C)CC(=O)c2c(Cc3ccccn3)nn(c3ccc(C#N)c(Br)c3)c2C1

S=C(Nc1ccc2c(c1)OCO2)Nc1ccn(Cc2cccc3ccccc23)n1

COc1ccc(C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)c(O)c1

CC[NH2+]Cc1nc(C(OCC)C2CC2)no1

C=C(CCCC)N1C=C[NH+]=C(N)C1=C(CC)CC=CC

C[NH2+]CC1CCN(C(=O)C2CC2C2CCCCC2)CC1

O=C1C=C(Br)C(=O)C2=C1C(c1ccc(O)cc1)C1=CCC3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)C3C1C2

CCC=CC=CC=CC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC=CCCCCC)COP(=O)([O-])OC1C(O)C(O)C(O)C(O)C1O

CCN(C)C(=O)COc1ccc([N+](=O)[O-])c(C(=O)[O-])c1

COCc1cc(N2CCCCC2C(=O)[O-])nc(c2ccc(F)cc2)n1

CCOC(=O)C1C(=O)C=C(Nc2cc(Cl)c(Cl)cc2Cl)CC1C

Cc1ccccc1CN(C)C(=O)C=Cc1cc(Cl)c2c(c1)OCCO2

O=S(=O)([O-])c1ccc(Cl)c2nonc12

CCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)Nc1ccc(OC)cc1)c1c(C)cccc1C

Cc1ccc(Cl)c(OCc2nnc(c3ccccc3)o2)c1

Cc1cc(N)c(Cl)cc1NC(=O)C1(C)CCCO1

N#Cc1nc(NCc2ccc(Cl)s2)ccc1[N+](=O)[O-]

CCC1CC2C=CC1C[NH+]2CCc1csc2ccccc12

COc1cc(OC)cc(C(=O)N=c2sc3c(C)cc(C)cc3n2CC(=O)[O-])c1

CCc1ccccc1NC(=O)C[NH+](C)C(C)C(=O)Nc1ccccc1C#N

CC(c1cccc(Cl)c1)[Si](Cl)(Cl)Cl

O=C(NCc1ccncc1)c1cccc(C(=O)Nc2ccc(F)c(Cl)c2)n1

Nc1nc(c2ccc(N(C(=O)C(F)(F)F)C3CC3)cc2)cs1

COc1cccc(CN(C)C(=O)CCCN2C(=O)NC(C)(C)C2=O)c1OC

C=CCC(C)NS(=O)(=O)c1cn[nH]c1C

CCOC(=O)c1cccnc1N1CCC(CC)(C(=O)[O-])C1

CCCS(=O)(=O)c1cccc(C(=O)NCCCC(=O)[O-])c1

Cc1ccc(C(C)[NH+]=C(N)NO)o1

CCn1nccc1CNc1cc(Cl)ccc1N(C)C

C[NH+](C)CCNC(=O)C1COC2(CCCCC2)N1C(=O)c1ccccc1

CC[NH2+]CC(C)C(=O)N(C)c1snc(C)c1C(=O)[O-]

CCNC(=O)c1ccc(NC(=O)COC2(C)C[NH2+]C2)cc1

Cc1cc(C)c(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)c(C)c1

Cn1cc(C(=O)N2CCOCC2)cc(NC(=O)c2ccccc2[N+](=O)[O-])c1=O

O=C(c1ccc(F)cc1)c1ccc(O)cc1F

NC(=O)CC1CN(c2nnc(N)o2)C1

CC1(C(=O)NC(C(=O)[O-])c2ccccc2)CCCO1