AdrianM0/molbind · Datasets at Hugging Face

smiles stringlengths 7 778
CC1CC([NH3+])CN(Cc2ccc(OC(C)(C)C)cc2)C1
Cc1cc(C(C)(C)C)cc(C)c1OCC1CC1
Cc1ccc(NS(=O)(=O)c2ccc(CO)c(Cl)c2)c(F)c1
Cc1ccc(c2cc(OCC(O)CO)cc(C(=O)NC(C)c3ccc(C)nc3)c2)nc1
CC1CC(O)C[NH+]1Cc1ccccn1
CC(CC1=CC(=O)c2ccccc2C1=O)C(C)NNN
O=C(Oc1ccc(c2ccc3[nH]ccc3c2)cc1)N1CC[NH+]2CCC1CC2
Cc1cc(=O)n2nc(C[NH+](C)Cc3ccc(C(F)(F)F)cc3)sc2n1
CCCCN(CCCC)C(=O)C[NH+]1CC(c2ccc3c(c2)OCO3)C(C(=O)[O-])C1CCC1OCCO1
O=C([O-])CC1CSCCC1(F)F
CCCCCN(c1nc(C(C)(C)C)nc(Cl)c1C)C(C)C
NC(=O)c1c(O)cccc1C(=O)N(c1cccc(N)c1)c1cccc(N)c1
FC1(c2ccnc(OC3CCC3)c2)CCC1
Cc1cccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1
CCc1nncn1CCNC(NCC(C)(C)c1cccc(C)c1)=[NH+]C
COC(=O)Nc1cn2ncsc2[nH+]1
COc1ccccc1C[NH+](CCCCCC[NH3+])C(C)C
CCN(CC)c1ccc(Nc2ccc(NC(=O)NC(C)C)cn2)c(C)c1
O=C(c1c(Cl)cc(N=C=S)cc1Cl)N1CCCC1
Oc1cccc2c(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)nccc12
CCC1(CC)CN(C(C2=Nc3ccncc3C(=O)C2Cc2ccccc2)C(C)C)C(c2ccc(Br)cc2)=[NH+]1
CCCC#CCC(O)C(C)C
C[NH+]1CCN(c2cccc(Nc3nc4nccc-4c(c4cc5ccccc5s4)[nH]3)c2)CC1
CCC1CCC(Nc2nnc(C(C)Cl)o2)CC1
O=C([O-])c1cc(Sc2nccc3sccc23)ccc1Cl
N#Cc1ccc(NC2(C(=O)[O-])CCCCC2)c([N+](=O)[O-])c1
CC(C)(C)OC(=O)NC1(C(=O)NS(=O)(=O)Cc2ccccc2)CC[NH+](Cc2ccccc2)CC1
CC1=C(C)C(=O)N(CCC(=O)OOOC(C)(C)C)C1=O
COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccccc2Br)cc1
CN(c1ccc(C=O)cc1F)C1CC1
COc1c(N)cccc1n1cnc(Cl)c1
CCC1CC(C(=O)[O-])C(C(=O)NC2CCCSC2)C1
CCC[NH2+]C(C1CCCCO1)C(C)c1ccncc1
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1C
C[NH+](C)C(CC(Cc1cccc(C(F)(F)F)c1)c1ccccc1Cl)OC(=O)CCCCCCC(=O)OC(CC(Cc1cccc(C(F)(F)F)c1)c1ccccc1Cl)[NH+](C)C
CN(C)c1ccc(C(=O)NC2CCCC2C(=O)[O-])cn1
COc1ccc(C2CC(=O)N(c3cccc(NS(=O)(=O)c4cc(C)ccc4OC)c3)C2)cc1OC1CCCC1
Cc1ccc2c(c1)N(C)c1cc(C)cc3c1c-2[n+](C)c1cc(C)ccc31
C=CCOC1CC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C(=O)[O-])C5CCC4(C)C3(C)CCC12C
CCCCCCC1CCCC(=O)C(CCCO[Si](C)(C)C(C)(C)C(C)C)O1
CCCOc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC
CN(CCNC(=O)c1ccc(N2CCOCC2)cc1)c1ccccc1
C[NH2+]Cc1c(Cl)cccc1n1cnc(C#N)n1
CC(=O)CC(=O)CCc1ccc(CCCCc2nnc(C)n2C)cc1
Cc1ccnc(COc2nn3c(nnc3c3ccccc3)c3c2C2CCC3CC2)c1
CC(NC(=O)c1cc(Br)cc([N+](=O)[O-])c1)c1cn[nH]c1
CCOc1ccc2c(c1)CN(c1ccc(Br)cc1)CO2
[NH3+]Cc1ccccc1CS(=O)(=O)NC1CC[NH+](C2CC2)C1
C[NH2+]C(C(=O)NCc1ccc(C)cc1OCC1CCOC1)c1cnn(C)c1
O=C(CC[NH+]1CCCC1)Nc1ccc(Br)c(C(=O)[O-])c1
O=C1Nc2cc3c(cc2C2C[NH2+]CCC12)OCO3
Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCCCC[NH+]1CC(C)CC(C)C1
Cc1cccc(F)c1NC(=O)c1cccc(C(=O)[O-])n1
O=C(Cc1csc2ccccc12)c1ccc(Cl)cc1
CCOC(=O)C(Cc1ccccc1)CP(=O)([O-])C(CC(C)C)NC(=O)OCc1ccccc1
CC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCCCCOCCSCCCC(F)(F)C(F)(F)F
Cc1cc(C(=O)N2CCOC3(CCOC3)C2)oc1C
COCn1nc(c2ccccc2OC)c(C=O)c1N
CN(Cc1ccsc1)c1ccc(Cl)cc1CCl
Cc1cc(F)ccc1CN1CC[NH2+]CC1C(=O)N(C)C
CC(C[NH3+])CCC(=O)N1CC(=O)NC(=O)C1
CCC(CC)c1nnc(NC(=O)c2sc(N(C)C)nc2C)s1
COc1cccc(c2nn3c(Cc4ccccc4C)nnc3s2)c1OC
Cc1ccccc1NC(=O)C[NH+]1CCC(OCCO)CC1
CCc1ccccc1NC(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCc1ccc3c(c1)OCO3)CN2c1ccccc1
CCCCCCCOc1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1
CC1(OCC(=O)[O-])CN(c2c(Br)cncc2[N+](=O)[O-])C1
C[NH+]=C(NCCCOCC1CC1)NCc1ccc2c(c1)CCCN2C
COC1CCC(C2CCC(OC3CCC(C(=O)C4CCC(C)CC4)CC3)CC2)CC1
O=c1c(c2ccc(Cl)cc2)nc2cncnc2n1Cc1ccccc1
CCN(Cc1ccc(Br)cc1F)c1ccccc1
CNC(=O)C(=[NH2+])N(C(=[NH2+])c1cc(C(C)C)c(OC)cc1O)c1ccc(C[NH+]2CCCC2)cc1
COc1cc(OCc2csc(C3(c4ccccc4)CCOCC3)n2)c2cc(c3cn4nc(C)sc4[nH+]3)oc2c1
O=C([O-])COc1cccc2c1CCC=C2CCON=C(C1=CCCC=C1)c1cccnc1
CC(C(=O)[O-])c1ccc(c2cccc(F)c2)cc1
CC1C([NH+]2CCCC2)CCN1C(=O)NCC1CC(=O)N(C2CC2)C1
COc1cccc2[nH+]c(CC[NH+](C)C)cn12
C=C(C)CCC(O)CC1CCOC1
COC(=O)CCCCCCC1=CC(Br)CC1=O
CCC1(CN2CC(C)[NH2+]CC2C(C)C)CCCC1
C[NH2+]CC(O)c1c[nH]c2cccc(C#N)c12
ON=C1CCCc2cc(OCCn3ccnc3)ccc21
O=C(Nc1c(Br)cc(Cl)cc1Br)c1ccc([N+](=O)[O-])cc1
COc1ccc(Cl)cc1C(=O)Nc1nnc2n1CCCS2
Cc1ccc(CCC2CCN(C(=O)c3cccc(F)c3)CC2)cc1
O=[N+]([O-])c1cc(N(CCO)CCOC#P)ccc1F
CC=C([NH2+]C(C(=O)OCC)C(=O)Oc1ccc(O)cc1)C(=O)OC
CC1OCCC1SC(C[NH3+])c1ccccc1Cl
CCN1c2ccccc2CC2C3CCC(CC21)O3
C#CC(CCC)[NH2+]C(C)C1CCCC1
CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)C6CC(C(=O)[O-])C6(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(CC(=O)NC(F)(CCC[NH3+])CNC(=O)c2ccc(Cl)cc2)CC1=O
CCCC(C(=O)[O-])C(CC(C)C)C(=O)NC1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
COC(=O)C(C)(SC)c1ccc2cscc2c1
O=C(NCC1Cc2ccccc2CO1)c1ccc(N2CCOCC2)cc1
Nc1cc(C(=O)[O-])cc([N+](=O)[O-])c1[N+](=O)[O-]
Nc1c(Cl)ncn(Cc2ccn(c3ccccc3)n2)c1=O
CC(C)c1ccccc1NC(=O)C1CC(=O)N(C2CC2)C1
CC(C)C(NC(=O)Cc1cc(OC(F)F)ccc1S(C)(=O)=O)C(=O)NC(=CC(=O)[O-])C(=O)CSCc1c(F)cccc1Cl
CC(CC(=O)N1CCCCC1c1nc(c2ccccc2)no1)CC(C)(C)C
CCCCC1CCCCCCCCCCC(C2CCC(C)C(C)C2)CCC1

CC1CC([NH3+])CN(Cc2ccc(OC(C)(C)C)cc2)C1

Cc1cc(C(C)(C)C)cc(C)c1OCC1CC1

Cc1ccc(NS(=O)(=O)c2ccc(CO)c(Cl)c2)c(F)c1

Cc1ccc(c2cc(OCC(O)CO)cc(C(=O)NC(C)c3ccc(C)nc3)c2)nc1

CC1CC(O)C[NH+]1Cc1ccccn1

CC(CC1=CC(=O)c2ccccc2C1=O)C(C)NNN

O=C(Oc1ccc(c2ccc3[nH]ccc3c2)cc1)N1CC[NH+]2CCC1CC2

Cc1cc(=O)n2nc(C[NH+](C)Cc3ccc(C(F)(F)F)cc3)sc2n1

CCCCN(CCCC)C(=O)C[NH+]1CC(c2ccc3c(c2)OCO3)C(C(=O)[O-])C1CCC1OCCO1

O=C([O-])CC1CSCCC1(F)F

CCCCCN(c1nc(C(C)(C)C)nc(Cl)c1C)C(C)C

NC(=O)c1c(O)cccc1C(=O)N(c1cccc(N)c1)c1cccc(N)c1

FC1(c2ccnc(OC3CCC3)c2)CCC1

Cc1cccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1

CCc1nncn1CCNC(NCC(C)(C)c1cccc(C)c1)=[NH+]C

COC(=O)Nc1cn2ncsc2[nH+]1

COc1ccccc1C[NH+](CCCCCC[NH3+])C(C)C

CCN(CC)c1ccc(Nc2ccc(NC(=O)NC(C)C)cn2)c(C)c1

O=C(c1c(Cl)cc(N=C=S)cc1Cl)N1CCCC1

Oc1cccc2c(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)nccc12

CCC1(CC)CN(C(C2=Nc3ccncc3C(=O)C2Cc2ccccc2)C(C)C)C(c2ccc(Br)cc2)=[NH+]1

CCCC#CCC(O)C(C)C

C[NH+]1CCN(c2cccc(Nc3nc4nccc-4c(c4cc5ccccc5s4)[nH]3)c2)CC1

CCC1CCC(Nc2nnc(C(C)Cl)o2)CC1

O=C([O-])c1cc(Sc2nccc3sccc23)ccc1Cl

N#Cc1ccc(NC2(C(=O)[O-])CCCCC2)c([N+](=O)[O-])c1

CC(C)(C)OC(=O)NC1(C(=O)NS(=O)(=O)Cc2ccccc2)CC[NH+](Cc2ccccc2)CC1

CC1=C(C)C(=O)N(CCC(=O)OOOC(C)(C)C)C1=O

COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2ccccc2Br)cc1

CN(c1ccc(C=O)cc1F)C1CC1

COc1c(N)cccc1n1cnc(Cl)c1

CCC1CC(C(=O)[O-])C(C(=O)NC2CCCSC2)C1

CCC[NH2+]C(C1CCCCO1)C(C)c1ccncc1

COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1C

C[NH+](C)C(CC(Cc1cccc(C(F)(F)F)c1)c1ccccc1Cl)OC(=O)CCCCCCC(=O)OC(CC(Cc1cccc(C(F)(F)F)c1)c1ccccc1Cl)[NH+](C)C

CN(C)c1ccc(C(=O)NC2CCCC2C(=O)[O-])cn1

COc1ccc(C2CC(=O)N(c3cccc(NS(=O)(=O)c4cc(C)ccc4OC)c3)C2)cc1OC1CCCC1

Cc1ccc2c(c1)N(C)c1cc(C)cc3c1c-2[n+](C)c1cc(C)ccc31

C=CCOC1CC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C(=O)[O-])C5CCC4(C)C3(C)CCC12C

CCCCCCC1CCCC(=O)C(CCCO[Si](C)(C)C(C)(C)C(C)C)O1

CCCOc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC

CN(CCNC(=O)c1ccc(N2CCOCC2)cc1)c1ccccc1

C[NH2+]Cc1c(Cl)cccc1n1cnc(C#N)n1

CC(=O)CC(=O)CCc1ccc(CCCCc2nnc(C)n2C)cc1

Cc1ccnc(COc2nn3c(nnc3c3ccccc3)c3c2C2CCC3CC2)c1

CC(NC(=O)c1cc(Br)cc([N+](=O)[O-])c1)c1cn[nH]c1

CCOc1ccc2c(c1)CN(c1ccc(Br)cc1)CO2

[NH3+]Cc1ccccc1CS(=O)(=O)NC1CC[NH+](C2CC2)C1

C[NH2+]C(C(=O)NCc1ccc(C)cc1OCC1CCOC1)c1cnn(C)c1

O=C(CC[NH+]1CCCC1)Nc1ccc(Br)c(C(=O)[O-])c1

O=C1Nc2cc3c(cc2C2C[NH2+]CCC12)OCO3

Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCCCC[NH+]1CC(C)CC(C)C1

Cc1cccc(F)c1NC(=O)c1cccc(C(=O)[O-])n1

O=C(Cc1csc2ccccc12)c1ccc(Cl)cc1

CCOC(=O)C(Cc1ccccc1)CP(=O)([O-])C(CC(C)C)NC(=O)OCc1ccccc1

CC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCCCCOCCSCCCC(F)(F)C(F)(F)F

Cc1cc(C(=O)N2CCOC3(CCOC3)C2)oc1C

COCn1nc(c2ccccc2OC)c(C=O)c1N

CN(Cc1ccsc1)c1ccc(Cl)cc1CCl

Cc1cc(F)ccc1CN1CC[NH2+]CC1C(=O)N(C)C

CC(C[NH3+])CCC(=O)N1CC(=O)NC(=O)C1

CCC(CC)c1nnc(NC(=O)c2sc(N(C)C)nc2C)s1

COc1cccc(c2nn3c(Cc4ccccc4C)nnc3s2)c1OC

Cc1ccccc1NC(=O)C[NH+]1CCC(OCCO)CC1

CCc1ccccc1NC(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCc1ccc3c(c1)OCO3)CN2c1ccccc1

CCCCCCCOc1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1

CC1(OCC(=O)[O-])CN(c2c(Br)cncc2[N+](=O)[O-])C1

C[NH+]=C(NCCCOCC1CC1)NCc1ccc2c(c1)CCCN2C

COC1CCC(C2CCC(OC3CCC(C(=O)C4CCC(C)CC4)CC3)CC2)CC1

O=c1c(c2ccc(Cl)cc2)nc2cncnc2n1Cc1ccccc1

CCN(Cc1ccc(Br)cc1F)c1ccccc1

CNC(=O)C(=[NH2+])N(C(=[NH2+])c1cc(C(C)C)c(OC)cc1O)c1ccc(C[NH+]2CCCC2)cc1

COc1cc(OCc2csc(C3(c4ccccc4)CCOCC3)n2)c2cc(c3cn4nc(C)sc4[nH+]3)oc2c1

O=C([O-])COc1cccc2c1CCC=C2CCON=C(C1=CCCC=C1)c1cccnc1

CC(C(=O)[O-])c1ccc(c2cccc(F)c2)cc1

CC1C([NH+]2CCCC2)CCN1C(=O)NCC1CC(=O)N(C2CC2)C1

COc1cccc2[nH+]c(CC[NH+](C)C)cn12

C=C(C)CCC(O)CC1CCOC1

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

CCC1(CN2CC(C)[NH2+]CC2C(C)C)CCCC1

C[NH2+]CC(O)c1c[nH]c2cccc(C#N)c12

ON=C1CCCc2cc(OCCn3ccnc3)ccc21

O=C(Nc1c(Br)cc(Cl)cc1Br)c1ccc([N+](=O)[O-])cc1

COc1ccc(Cl)cc1C(=O)Nc1nnc2n1CCCS2

Cc1ccc(CCC2CCN(C(=O)c3cccc(F)c3)CC2)cc1

O=[N+]([O-])c1cc(N(CCO)CCOC#P)ccc1F

CC=C([NH2+]C(C(=O)OCC)C(=O)Oc1ccc(O)cc1)C(=O)OC

CC1OCCC1SC(C[NH3+])c1ccccc1Cl

CCN1c2ccccc2CC2C3CCC(CC21)O3

C#CC(CCC)[NH2+]C(C)C1CCCC1

CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)C6CC(C(=O)[O-])C6(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(CC(=O)NC(F)(CCC[NH3+])CNC(=O)c2ccc(Cl)cc2)CC1=O

CCCC(C(=O)[O-])C(CC(C)C)C(=O)NC1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O

COC(=O)C(C)(SC)c1ccc2cscc2c1

O=C(NCC1Cc2ccccc2CO1)c1ccc(N2CCOCC2)cc1

Nc1cc(C(=O)[O-])cc([N+](=O)[O-])c1[N+](=O)[O-]

Nc1c(Cl)ncn(Cc2ccn(c3ccccc3)n2)c1=O

CC(C)c1ccccc1NC(=O)C1CC(=O)N(C2CC2)C1

CC(C)C(NC(=O)Cc1cc(OC(F)F)ccc1S(C)(=O)=O)C(=O)NC(=CC(=O)[O-])C(=O)CSCc1c(F)cccc1Cl

CC(CC(=O)N1CCCCC1c1nc(c2ccccc2)no1)CC(C)(C)C

CCCCC1CCCCCCCCCCC(C2CCC(C)C(C)C2)CCC1