view test-data/output_all.smi @ 0:72b687d21f65 draft

"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/filter_compounds commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
author recetox
date Tue, 22 Mar 2022 16:06:54 +0000
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[Na+].[O-]C(=O)C1C=C(C=CC=1[N+]([O-])=O)OC1C=CC(=CC=1Cl)C(F)(F)F
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[Na+].[Na+].[O-]S(=O)(=O)C1=CC=C(N=NC2C=C(C3C=CC=CC=3C=2O)S([O-])(=O)=O)C2C=CC=CC=21
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[K+].CC1=CC(=O)[N-]S(=O)(=O)O1
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CC1=CCC(CC=C(CO)CC)C1(C)C
O.O.O.[K+].[K+].[O-]C([O-])=O
CC(=C)C(=O)OCCCC
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COC(=O)C1C=CC(O)=CC=1
CCCCCCCCCCCCCCC1C(=O)OC1=CCCCCCCCCCCCCCC
[Na+].NC(CCC(O)=O)C([O-])=O
CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CC1C=CC=CC=1)C(C)CC)C(O)=O
[Na+].[Na+].[O-]P([O-])(=O)OCC1OC(C(O)C1O)N1C=NC2=C1NC=NC2=O
CC1=CCC(CC1=O)C(C)=C
COC1=CC2C(C=C1)=NC=CC=2CC1CC2CCN1CC2C=C
CCCN(CCC)S(=O)(=O)C1C=CC(=CC=1)C(O)=O
O=C1CCCCCCCCCCCCCCC1
CC1C=CC(O)=C(C=1)OCC
C1=CC=CC2C=CC=CC=21
CC1CCC(CC=1)C(C)CC1CCCC1=O
OC(=O)C1=CC2=C(C=C1)N=C1C=CC=CN1C2=O
CC1C2CC3CC1CC(C2O)C3=C
O=C1CCCOC(=O)CCCCCCCCCC1
C=CC1C=CC=CC=1
NCCN
CCCC(=O)OCCCC
CC1OC=CC=1SSCCC
CCNC1N=C(NC(C)(C)C)N=C(N=1)SC
CC(CCl)OC(C)CCl
OC(=O)C(O)C(O)C(O)=O
NC1C=CC=CC=1C(=O)OCC=CC1C=CC=CC=1
CC1=CC(C)=NN1CO
CC(C)=CCCC(C)=CCCC(C)=CCO
CC(=C)C1CC2(C)C(C)CC(=O)C=C2CC1
CC1=C(C=CN=C1CS(=O)C1NC2C=CC=CC=2N=1)OCC(F)(F)F
ClCC1CO1
CCCC(=O)OCC=C
CCC1=CC=C(CC(C)(C)C#N)C=C1
O=C1CCCCCCCC=CCCCCCC1
OC(CO)C(O)C(O)C(O)CO
CC(C)OC1C=C(C=CC=1)NC(=O)C1C=CC=CC=1C(F)(F)F
CC(C)NCC(O)COC1=CC=CC2NC3=CC=CC=C3C1=2
[Na+].CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C([O-])=O
CCCC1CC(C)(CCO1)OC(C)=O
CCN(CCO)C1=CC(=C(C=C1)NCCO)[N+]([O-])=O
[Na+].[Na+].[O-]C1C(Br)=C2OC3C(=CC(Br)=C([O-])C=3Br)C3(OC(=O)C4=C3C(Cl)=C(Cl)C(Cl)=C4Cl)C2=CC=1Br
C(OCC1C=CC=CC=1)C1C=CC=CC=1
CC(=O)NC1C=CC=CC=1
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
CC1CCC(=O)O1
CC1C=CC=CC=1
CCN(CCCNC(=O)CN1N=CC(=C1C1C=CC=CC=1)C1C=CC=CC=1)CC
CN(C)CCCN1C2=CC=CC=C2SC2C=CC(Cl)=CC1=2
NS(=O)(=O)C1=CC2=C(C=C1Cl)NCNS2(=O)=O
CCOP(OC1=C(C=C(C=C1C)C(C)(C)C)C(C)(C)C)OC1=C(C=C(C=C1C)C(C)(C)C)C(C)(C)C
CC#N
CCOC(=O)C1C=CC(O)=CC=1
CC(=O)OCC1=CC=C(C=C1)OC
CC(C)(C)C1C=C(CCC(=O)OCCOCCOCCOC(=O)CCC2C=C(C)C(O)=C(C=2)C(C)(C)C)C=C(C)C=1O
CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O
CC(C)C(N)C(O)=O
CC(C)C1CCC(CO)CC1
CCOP(=S)(OC1C=CC(=CC=1)[N+]([O-])=O)OCC
[Na+].[Na+].[O-]S(=O)(=O)C1=CC2=C(C=C1)NC(=C1NC3C=CC(=CC=3C1=O)S([O-])(=O)=O)C2=O
CCCC(O)=O
OC(=O)CC1NC(=O)C(CC2C=CC=CC=2)NC1=O
CC1OC(CC(C)O1)OC(C)=O
CNC(=O)ON=CC(C)(C)S(C)(=O)=O
O=CC=O
[Na+].[Na+].[Na+].[O-]C(=O)C(O)(CC([O-])=O)CC([O-])=O
N#CC(Cl)(Cl)Cl
OC(=O)CNCP(O)(O)=O
C#CCO
CC1C(C)OC(=O)C=1O
CC1(C)CCCC(=C)C1C(=O)OC
NC(CC1=CNC2C=CC=CC=21)C(O)=O
CC1(C)COC2(CCCC2)OC1C(C)C
Cl.Cl.CC1C(N)=CC=CC=1N
CCCCCC(O)CC
N#CCCC(Br)(CBr)C#N
CC1=CC=C(N)C(Cl)=C1O
CC1(C)CCCC(C)(OC(C)=O)C21CCC(C)O2
CC(O)C(C)SC(C)C(C)S
COC1C=CC(CC=C)=CC=1
Cl.Cl.Cl.Cl.NC1C=CC(=CC=1)N(CC(O)CN(CCO)C1C=CC(N)=CC=1)CCO
CNC(=O)ON=C(SC)C(=O)N(C)C
CC1=CCCC(C)(C)C1C=CC(C)=O
O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl
O=S1(=O)CC=CC1
O=C1OCC2C=CC=CC=21
CC(CCC1C=CC=CC=1)=CC#N
[Na+].CCC(COC(=O)CC(C(=O)OCC(CCCC)CC)S([O-])(=O)=O)CCCC
COC(=O)C1C=CC(=CC=1)C(=O)OC
CC1(C)C(C1C(=O)OC(C#N)C1C=CC=C(C=1)OC1C=CC=CC=1)C(Br)C(Br)(Br)Br
COC1C=CC=CC=1C=O
CCCCCC=CC=CC=O
[Na+].[Na+].[Na+].[O-]S(=O)(=O)C1=CC2C=CC(O)=C(N=NC3=CC=C(C4C=CC=CC=43)S([O-])(=O)=O)C=2C(=C1)S([O-])(=O)=O
CN1C(=O)C2=C(N=CN2C)N(C)C1=O
CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CC1C=CC=CC=1)C(C)CC)C(O)=O
CC(C)(C)C1C=C(O)C(O)=CC=1
CC(C)CC(=O)CC(C)C
CC=CC=CC=O
[Cl-].C[N+](C)(CCCCCCCCCC)CCCCCCCCCC
CCCCNC(=O)N1C(NC(=O)OC)=NC2=CC=CC=C12
C=O
CC1=CC(=NC(=N1)C(C)C)OP(=S)(OCC)OCC
CCOC(=C)C1C(C)(C)CC(=O)CC1(C)C
NC(=S)NNC(N)=S
CC(=O)OC(C1C=CC=CC=1)C(Cl)(Cl)Cl
CCCCCC#CC(=O)OC
OC(=O)CCl
COC1=CC=C2CC3C4C=CC(O)C5OC1=C2C45CCN3C
[Na+].CC(O)=O.CC([O-])=O
[Na+].[Na+].NC1NC2=C(N=CN2C2OC(COP([O-])([O-])=O)C(O)C2O)C(=O)N=1
COC1=CC(=CC=C1OC(=O)C(C)C)C=O
C=CCNC1C=CC(N)=CC=1[N+]([O-])=O
C1=CC=C2C=CC=C3C2=C1C1=CC=CC=C31
CCCCCCCCCCCCCCCCCC(=O)OCCCC
CCCCCCCCO
O=CC=CC1C=CC=CC=1
CC(C)(C)C1=CC(C)=CC(=C1OP1OCC2(COP(OC3C(=CC(C)=CC=3C(C)(C)C)C(C)(C)C)OC2)CO1)C(C)(C)C
OC1=CC2CCNC=2C=C1O
CNC1C=C(C=CC=1[N+]([O-])=O)OCCO
CC1C(C)(C)C2CCCC3OC(C)(C)CC23C1(C)C
NC1N=C(N)C(N)=C(N=1)OS(O)(=O)=O
OC(=O)C1C=NC=CC=1
CCOC=O
OC(=O)CCSCCC(O)=O
CC=C1CC2CC1C1CCC(=O)OC12
COC1C=C(C=CC=1CNC(=O)C(=O)NCCC1C=CC=CN=1)OC
CC(C)=CCCC(C)=CC#N
CCC(CN1C(=O)C2C(C3CC2C=C3)C1=O)CCCC
CCOC(=O)C=CC1C=CC=CC=1
CC(O)C(C)(C)C=CC1CC=C(C)C1(C)C
OC(=O)C1CCC(CC1)C(O)=O
[O-][N+](=O)C1C=CC=CC=1
CCCCCCCCCCCCCCC(C)C1C=C(C)C=C(C)C=1O
OCC1C=CC(Cl)=CC=1Cl
CC1C=C(C=CC=1SC)OP(=S)(OC)OC
COP(N)(=O)SC
CC1C(=C(O)C=C2C=1C(=O)C1C(C2=O)=C(O)C(O)=C(C2OC(CO)C(O)C(O)C2O)C=1O)C(O)=O
[Cl-].C[N+]1(C)CCCCC1
O.O.O.CC1(C)SC2C(NC(=O)C(N)C3C=CC=CC=3)C(=O)N2C1C(O)=O
CC(CO)CCCC1C=CC=CC=1
COC(CC1C=CC=CC=1)OC
CCCCC(CO)CC
NCCCCCCCCCCC(O)=O
COC(=O)C(CC1C=CC=CC=1)NC(=O)C(N)CC(O)=O
CCCCCCCCCCCCCCCCCCOC(=O)CCC1C=C(C(O)=C(C=1)C(C)(C)C)C(C)(C)C
CCCCCCCCOC(=O)C1C=CC=CC=1C(=O)OCCCCCCCC
CCCCSP(=O)(SCCCC)SCCCC
NC1=CC=CC=C1C(O)=O
[Na+].[O-]C(=O)C1C=CC=CC=1
O=C1CCC2=CC=CC=C2O1
CC1OC(OC2C(OC(CO)C(O)C2O)OC2=CC(O)=C(C(=O)CCC3C=CC(OC)=C(O)C=3)C(O)=C2)C(O)C(O)C1O
CC(CCC=C(C)C)C=O
O=C(OCCOCCOC(=O)C1=CC=CC=C1)C1=CC=CC=C1
CCCCCCCCCCCCCCCCO
CC1(C)C2CCC1(C)C(=O)C2=CC1C=CC(=CC=1)[N+](C)(C)C.COS([O-])(=O)=O
CC(O)(P(O)(O)=O)P(O)(O)=O
CC(O)CN(CC(C)O)CC(C)O
CC(CCCC(C)(C)O)C=C
NC1C=CC(N)=C2C=1C(=O)C1=C(C2=O)C(N)=CC=C1N
COP(=O)(NC(C)=O)SC
CCOC(=O)COC(=O)C1C=CC=CC=1C(=O)OCC
NC1=CC(N)=CC=C1
OCCOC1C=CC=CC=1
CC1C=CC(=CC=1C)C1OCC2OC(OC(C2O1)C(O)CO)C1=CC(C)=C(C)C=C1
COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O
Cl.Cl.NCCNCCNCCN
OC1C=CC=C2C=1C=CC=C2O
C1=CC=CC=C1OC1C=CC=CC=1
[Na+].CN(C)C1C=CC(=CC=1)C(C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC)=C1C=CC(C=C1)=[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)CC
CC1CCC(CC=1)C(C)=C
OC1C=CC=CC=1C1C=CC=CC=1
OCCC1C=CC=CC=1
OCCN(CCO)CCO
COC1=CC(CC=C)=CC=C1O
CC1=C(C(=O)C2C=CC(=CC=2)OC)C2C=CC=CC=2N1CCN1CCOCC1
CC1=CCC(C(=C)CC(C)CO)C1(C)C
OC1C=C(C=CC=1O)C(O)=O
ClC1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl
CCCCCCCCC=CCCCCCCCC(O)=O
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O
NC1C=C(C=CC=1O)[N+]([O-])=O
OCC(O)C(O)C(O)C=O
CC1=CC(O)=CC=C1
CCCCCCCCC=CCCCCCCCCN
CC(CC#N)CCC=C(C)C
S=C1NC2C=CC=CC=2S1
CN1SC(Cl)=CC1=O.CN1SC=CC1=O