amirhallaji/ADME-Property-Prediction-Solubility_AqSolDB

Drug_ID stringlengths 3 526	Drug stringlengths 1 379	Y float64 -13.17 2.14
Benzo[cd]indol-2(1H)-one	O=C1Nc2cccc3cccc1c23	-3.254767
4-chlorobenzaldehyde	O=Cc1ccc(Cl)cc1	-2.177078
4-({4-[bis(oxiran-2-ylmethyl)amino]phenyl}methyl)-N,N-bis(oxiran-2-ylmethyl)aniline	c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1	-4.662065
vinyltoluene	C=Cc1cccc(C)c1	-3.12315
3-(3-ethylcyclopentyl)propanoic acid	CCC1CCC(CCC(=O)O)C1	-3.286116
11,16,17,21-tetrahydroxypregna-1,4-diene-3,20-dione	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O)C2(O)C(=O)CO	-2.664549
1-[2-(benzoyloxy)propoxy]propan-2-yl benzoate 1-{[1-(benzoyloxy)propan-2-yl]oxy}propan-2-yl benzoate 2-{[1-(benzoyloxy)propan-2-yl]oxy}propyl benzoate	O=C(OCCCOCCCOC(=O)c1ccccc1)c1ccccc1	-4.595503
2-methyl-1-phenylpropan-2-yl acetate	CC(=O)OC(C)(C)Cc1ccccc1	-2.39465
2-(4-tert-butylphenoxymethyl)oxirane	CC(C)(C)c1ccc(OCC2CO2)cc1	-3.430239
(2E)-3,7-dimethylocta-2,6-dien-1-ol	CC(C)=CCC/C(C)=C\CO	-2.320601
2-(4-chloro-2-methylphenoxy)propanoic acid	Cc1cc(Cl)ccc1OC(C)C(=O)O	-2.466031
1-chloro-3-(trifluoromethyl)benzene	FC(F)(F)c1cccc(Cl)c1	-3.411514
1-methyl-4-(propan-2-ylidene)cyclohex-1-ene	CC1=CCC(=C(C)C)CC1	-4.287343
aluminium(3+) ion sodium bis(oxosilanebis(olate))	O=[Si]([O-])[O-].O=[Si]([O-])[O-].[Al+3].[Na+]	-3.473139
3-[2-(ethylamino)-1-hydroxyethyl]phenol	CCNCC(O)c1cccc(O)c1	-3.454103
Phosphorodithioic acid, mixed O,O-bis(sec-Bu and 1,3-dimethylbutyl) esters, zinc salts	CCC(C)OP(=S)([S-])OC(C)CC(C)C.CCC(C)OP(=S)([S-])OC(C)CC(C)C.[Zn+2]	-2.990877
2,4-dichloro-1-(chloromethyl)benzene	ClCc1ccc(Cl)cc1Cl	-3.512942
(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane	C=C1CCC2CC1C2(C)C	-4.292313
9-Octadecenoic acid (Z)-, reaction products with 2-[(2-aminoethyl)amino]ethanol	CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCNCCO	-4.809134
hydroxylamine	NO	-0.763034
benzyl-tributylazanium; 4-hydroxynaphthalene-1-sulfonate	CCCC[N+](CCCC)(CCCC)Cc1ccccc1.O=S(=O)([O-])c1ccc(O)c2ccccc12	-2.641819
carboxymethyldimethyl-3-[[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulphonyl]amino]propylammonium hydroxide	C[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]	-4.057185
molybdenum	[Mo]	-4.203848
1-tert-butyl-4-methylbenzene	Cc1ccc(C(C)(C)C)cc1	-4.472022
cyclohexanecarboxylic acid	O=C(O)C1CCCCC1	-1.445032
pentasodium 5-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}-3-[(E)-2-(1,5-disulfonatonaphthalen-2-yl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate	O=C1/C(=N/Nc2ccc3c(S(=O)(=O)[O-])cccc3c2S(=O)(=O)[O-])C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])cc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c4)n3)c21.[Na+].[Na+].[Na+].[Na+].[Na+]	-0.410898
N,N'-bis(3-phenylprop-2-en-1-ylidene)hexane-1,6-diamine	C(/C=C/c1ccccc1)=NCCCCCCN=C/C=C/c1ccccc1	-3.893739
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol	CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1	-7.973716
[2-({4-[(E)-2-(2-chloro-4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)ethyl]trimethylazanium chloride	CCN(CC[N+](C)(C)C)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1.[Cl-]	-3.0387
2-(morpholin-4-ylsulfanyl)-1,3-benzothiazole	c1ccc2sc(SN3CCOCC3)nc2c1	-3.810963
tetrasodium 7-[(E)-2-[2-(carbamoylamino)-4-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}phenyl]diazen-1-yl]naphthalene-1,3,6-trisulfonate	NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c3)n2)ccc1N=Nc1cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]	-0.426136
disodium 7-{[4-chloro-6-(dodecylamino)-1,3,5-triazin-2-yl]amino}-4-hydroxy-3-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2-sulfonate	CCCCCCCCCCCCNc1nc(Cl)nc(Nc2ccc3c(O)c(N=Nc4ccc(N=Nc5ccc(S(=O)(=O)[O-])cc5)cc4)c(S(=O)(=O)[O-])cc3c2)n1.[Na+].[Na+]	-3.358911
2-[({4-[(oxiran-2-ylmethoxy)methyl]cyclohexyl}methoxy)methyl]oxirane	C1CC(COCC2CO2)CCC1COCC1CO1	-1.835797
1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one - 2-aminoethanol (1:1)	Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1.NCCO	-3.905464
pentacalcium hydroxide triphosphate	O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[OH-]	-4.141901
6H-dibenzo[c,e][1,2]oxaphosphinine 6-oxide	O=[p+]1oc2ccccc2c2ccccc21	-1.779623
ethenyl benzoate	C=COC(=O)c1ccccc1	-2.622959
methyl 4-tert-butylbenzoate	COC(=O)c1ccc(C(C)(C)C)cc1	-3.739816
2,2-dimethyl-3-(3-methylphenyl)propan-1-ol	Cc1cccc(CC(C)(C)CO)c1	-2.826535
2-(2-phenylphenoxy)ethyl prop-2-enoate	C=CC(=O)OCCOc1ccccc1-c1ccccc1	-3.951519
3-[(3-sulfanylpropanoyl)oxy]-2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})propyl 3-sulfanylpropanoate	O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS	-5.123169
4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol	Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O	-4.952869
1,3-bis(octadecanoyloxy)propan-2-yl octadecanoate	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	-5.473001
ethyl 3,5,5-trimethylhexanoate	CCOC(=O)CC(C)CC(C)(C)C	-3.823043
5-Ethyl-2-methylpyridine	CCc1ccc(C)nc1	-1.00426
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (2S)-2-hydroxypropanoate	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](C)O	-2.979987
Prednisolone	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	-3.178447
disodium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzene-1-sulfonate	Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)[O-])c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1.[Na+].[Na+]	-1.427031
dialuminium(3+) ion dimolybdenum nonaoxidandiide	[Al+3].[Al+3].[Mo].[Mo].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2]	-4.229153
2-phenoxyethyl 2-methylprop-2-enoate	C=C(C)C(=O)OCCOc1ccccc1	-2.952647
5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-2H-1,3-benzodioxole	CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2	-4.151089
fluoromethane	CF	-0.175874
(2-phenoxyethoxy)benzene	c1ccc(OCCOc2ccccc2)cc1	-3.988527
sodium 1-amino-9,10-dioxo-4-({2,4,6-trimethyl-3-[(phenylformamido)methyl]phenyl}amino)-9,10-dihydroanthracene-2-sulfonate	Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1CNC(=O)c1ccccc1.[Na+]	-1.439605
2-propylpentanoic acid	CCCC(CCC)C(=O)O	-1.857977
zinc di(benzothiazol-2-yl) disulphide	[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[Zn+2]	-4.285896
3-[(2E)-oct-2-en-1-yl]oxolane-2,5-dione; 3-[(2Z)-oct-2-en-1-yl]oxolane-2,5-dione	CCCCCC/C=C/C1CC(=O)OC1=O	-4.021754
2-(chloromethyl)oxirane; 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; 2-methylprop-2-enoic acid	C=C(C)C(=O)O.CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.ClCC1CO1	-5.229283
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene	CC1=CC[C@H]2C[C@@H]1C2(C)C	-4.77257
trimethyl[(trimethylsilyl)oxy]silane	C[Si](C)(C)O[Si](C)(C)C	-4.909505
2,3,3,3-tetrafluoroprop-1-ene	C=C(F)C(F)(F)F	-2.759957
2H-chromen-2-one	O=c1ccc2ccccc2o1	-1.88603
1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene	C=C(C)C1CC=C(C)CC1	-3.846497
tungsten(4+) ion disulfanediide	S=[W]=S	-4.139134
disodium 5-[(E)-2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazen-1-yl]-2-{4-[(E)-2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazen-1-yl]-2-sulfonatophenyl}benzene-1-sulfonate	CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(-c2ccc(N=NC3C(=O)N(c4ccccc4)N=C3C)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]	-1.642781
(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate	CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C	-3.088778
disodium 4,4'-[(2,4-dihydroxy-1,3-phenylene)didiazene-2,1-diyl]dinaphthalene-1-sulfonate	O=c1cc/c(=N\Nc2ccc(S(=O)(=O)[O-])c3ccccc23)c(=O)/c1=N/Nc1ccc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+]	-2.603841
octadec-9-enoic acid - N-(2-aminoethyl)ethane-1,2-diamine (1:1)	CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCNCCN	-4.410087
1-[2-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]ethylamino]ethyl]pyridinium acetate	CC(=O)[O-].CCN(CC[n+]1ccccc1)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1	-1.52189
diphenyl carbonate	O=C(Oc1ccccc1)Oc1ccccc1	-4.216917
vinyl 2-ethylhexanoate	C=COC(=O)C(CC)CCCC	-4.151911
(1Z,5Z)-cycloocta-1,5-diene	C1=C\CC/C=C\CC/1	-2.965977
1,2-dibutyl benzene-1,2-dicarboxylate	CCCCOC(=O)c1ccccc1C(=O)OCCCC	-4.387683
dihydro-3-(tetrapropenyl)furan-2,5-dione	C/C(=C\C(C)CC(C)CC(C)C)C1CC(=O)OC1=O	-4.425503
{2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy}boronic acid 2-hydroxy-3-{[hydroxy({2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy})boranyl]oxy}propyl (9Z)-octadec-9-enoate 3-{[bis({2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy})boranyl]oxy}-2-hydroxypropyl (9Z)-octadec-9-enoate	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COB(O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COB(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COB(OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC	-5.345705
4-(decanoyloxy)benzoic acid	CCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1	-5.424548
4,4,13,13-tetraethoxy-3,14-dioxa-8,9-dithia-4,13-disilahexadecane	CCO[Si](CCCSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC	-5.676542
3-methylbutyl (2E)-3-(4-methoxyphenyl)prop-2-enoate	COc1ccc(/C=C/C(=O)OCCC(C)C)cc1	-5.491925
2-(hexadecanoylamino)acetic acid	CCCCCCCCCCCCCCCC(=O)NCC(=O)O	-5.593123
bis({[bis(3,5,5-trimethylhexyl)carbamothioyl]sulfanyl})zinc	CC(CCN(CCC(C)CC(C)(C)C)C(=S)S[Zn]SC(=S)N(CCC(C)CC(C)(C)C)CCC(C)CC(C)(C)C)CC(C)(C)C	-6.102527
2-[4-(bromomethyl)phenyl]benzonitrile	N#Cc1ccccc1-c1ccc(CBr)cc1	-6.656649
2,2,6,6-tetramethylpiperidin-4-yl hexadecanoate 2,2,6,6-tetramethylpiperidin-4-yl octadecanoate	CCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1.CCCCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1	-6.214525
Doramectin	CO[C@H]1C[C@H](OC2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(C=C[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@@]34O)O[C@@H](C)C1O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1	-7.555882
1,1':4',1''-terphenyl	c1ccc(-c2ccc(-c3ccccc3)cc2)cc1	-6.183336
pyrene	c1cc2ccc3cccc4ccc(c1)c2c34	-6.178797
1,4-dibutyl benzene-1,4-dicarboxylate	CCCCOC(=O)c1ccc(C(=O)OCCCC)cc1	-6.403195
1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine	COc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1	-6.929013
bis(8-methylnonyl) sebacate	CC(C)CCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC(C)C	-7.252395
6'-(dibutylamino)-3'-methyl-2'-(phenylamino)-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one	CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21	-7.40425
2,2-difluoro-1,3-benzodioxole-4-carbaldehyde	O=Cc1cccc2c1OC(F)(F)O2	-2.155833
1-amino-4-(ethylamino)-9,10-dioxo-9,10-dihydroanthracene-2-carbonitrile	CCNc1cc(C#N)c(N)c2c1C(=O)c1ccccc1C2=O	-7.638281
(3-aminopropyl)[(9Z)-octadec-9-en-1-yl]amine; bis((9Z)-octadec-9-enoic acid)	CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCNCCCN	-8.250192
1-dodecylpyridin-1-ium chloride	CCCCCCCCCCCC[n+]1ccccc1.[Cl-]	-0.453911
2-(2,6-dimethylphenoxy)acetic acid	Cc1cccc(C)c1OCC(=O)O	-2.256645
1-(4-hydroxyphenyl)ethan-1-one	CC(=O)c1ccc(O)cc1	-1.138382
disodium 3-[(E)-2-{4-[(E)-2-(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]-2-hydroxybenzoate	Nc1ccc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(N=Nc4cccc(C(=O)[O-])c4O)c4ccccc34)c(O)c2c1.[Na+].[Na+]	-2.78682
1,3-divinylimidazolidin-2-one	C=CN1CCN(C=C)C1=O	-1.155886
2-amino-4-nitrophenol	Nc1cc([N+](=O)[O-])ccc1O	-2.205602
magnesium	[Mg+2]	-2.402069
5-nitro-1,3-dihydro-2H-benzimidazol-2-one	O=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]1	-3.274088

Benzo[cd]indol-2(1H)-one

O=C1Nc2cccc3cccc1c23

-3.254767

4-chlorobenzaldehyde

O=Cc1ccc(Cl)cc1

-2.177078

4-({4-[bis(oxiran-2-ylmethyl)amino]phenyl}methyl)-N,N-bis(oxiran-2-ylmethyl)aniline

c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1

-4.662065

vinyltoluene

C=Cc1cccc(C)c1

-3.12315

3-(3-ethylcyclopentyl)propanoic acid

CCC1CCC(CCC(=O)O)C1

-3.286116

11,16,17,21-tetrahydroxypregna-1,4-diene-3,20-dione

CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O)C2(O)C(=O)CO

-2.664549

1-[2-(benzoyloxy)propoxy]propan-2-yl benzoate 1-{[1-(benzoyloxy)propan-2-yl]oxy}propan-2-yl benzoate 2-{[1-(benzoyloxy)propan-2-yl]oxy}propyl benzoate

O=C(OCCCOCCCOC(=O)c1ccccc1)c1ccccc1

-4.595503

2-methyl-1-phenylpropan-2-yl acetate

CC(=O)OC(C)(C)Cc1ccccc1

-2.39465

2-(4-tert-butylphenoxymethyl)oxirane

CC(C)(C)c1ccc(OCC2CO2)cc1

-3.430239

(2E)-3,7-dimethylocta-2,6-dien-1-ol

CC(C)=CCC/C(C)=C\CO

-2.320601

2-(4-chloro-2-methylphenoxy)propanoic acid

Cc1cc(Cl)ccc1OC(C)C(=O)O

-2.466031

1-chloro-3-(trifluoromethyl)benzene

FC(F)(F)c1cccc(Cl)c1

-3.411514

1-methyl-4-(propan-2-ylidene)cyclohex-1-ene

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

-4.287343

aluminium(3+) ion sodium bis(oxosilanebis(olate))

O=[Si]([O-])[O-].O=[Si]([O-])[O-].[Al+3].[Na+]

-3.473139

3-[2-(ethylamino)-1-hydroxyethyl]phenol

CCNCC(O)c1cccc(O)c1

-3.454103

Phosphorodithioic acid, mixed O,O-bis(sec-Bu and 1,3-dimethylbutyl) esters, zinc salts

CCC(C)OP(=S)([S-])OC(C)CC(C)C.CCC(C)OP(=S)([S-])OC(C)CC(C)C.[Zn+2]

-2.990877

2,4-dichloro-1-(chloromethyl)benzene

ClCc1ccc(Cl)cc1Cl

-3.512942

(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

C=C1CCC2CC1C2(C)C

-4.292313

9-Octadecenoic acid (Z)-, reaction products with 2-[(2-aminoethyl)amino]ethanol

CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCNCCO

-4.809134

hydroxylamine

NO

-0.763034

benzyl-tributylazanium; 4-hydroxynaphthalene-1-sulfonate

CCCC[N+](CCCC)(CCCC)Cc1ccccc1.O=S(=O)([O-])c1ccc(O)c2ccccc12

-2.641819

carboxymethyldimethyl-3-[[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulphonyl]amino]propylammonium hydroxide

C[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]

-4.057185

molybdenum

[Mo]

-4.203848

1-tert-butyl-4-methylbenzene

Cc1ccc(C(C)(C)C)cc1

-4.472022

cyclohexanecarboxylic acid

O=C(O)C1CCCCC1

-1.445032

pentasodium 5-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}-3-[(E)-2-(1,5-disulfonatonaphthalen-2-yl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate

O=C1/C(=N/Nc2ccc3c(S(=O)(=O)[O-])cccc3c2S(=O)(=O)[O-])C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])cc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c4)n3)c21.[Na+].[Na+].[Na+].[Na+].[Na+]

-0.410898

N,N'-bis(3-phenylprop-2-en-1-ylidene)hexane-1,6-diamine

C(/C=C/c1ccccc1)=NCCCCCCN=C/C=C/c1ccccc1

-3.893739

2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1

-7.973716

[2-({4-[(E)-2-(2-chloro-4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)ethyl]trimethylazanium chloride

CCN(CC[N+](C)(C)C)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1.[Cl-]

-3.0387

2-(morpholin-4-ylsulfanyl)-1,3-benzothiazole

c1ccc2sc(SN3CCOCC3)nc2c1

-3.810963

tetrasodium 7-[(E)-2-[2-(carbamoylamino)-4-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}phenyl]diazen-1-yl]naphthalene-1,3,6-trisulfonate

NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c3)n2)ccc1N=Nc1cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

-0.426136

disodium 7-{[4-chloro-6-(dodecylamino)-1,3,5-triazin-2-yl]amino}-4-hydroxy-3-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2-sulfonate

CCCCCCCCCCCCNc1nc(Cl)nc(Nc2ccc3c(O)c(N=Nc4ccc(N=Nc5ccc(S(=O)(=O)[O-])cc5)cc4)c(S(=O)(=O)[O-])cc3c2)n1.[Na+].[Na+]

-3.358911

2-[({4-[(oxiran-2-ylmethoxy)methyl]cyclohexyl}methoxy)methyl]oxirane

C1CC(COCC2CO2)CCC1COCC1CO1

-1.835797

1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one - 2-aminoethanol (1:1)

Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1.NCCO

-3.905464

pentacalcium hydroxide triphosphate

O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[OH-]

-4.141901

6H-dibenzo[c,e][1,2]oxaphosphinine 6-oxide

O=[p+]1oc2ccccc2c2ccccc21

-1.779623

ethenyl benzoate

C=COC(=O)c1ccccc1

-2.622959

methyl 4-tert-butylbenzoate

COC(=O)c1ccc(C(C)(C)C)cc1

-3.739816

2,2-dimethyl-3-(3-methylphenyl)propan-1-ol

Cc1cccc(CC(C)(C)CO)c1

-2.826535

2-(2-phenylphenoxy)ethyl prop-2-enoate

C=CC(=O)OCCOc1ccccc1-c1ccccc1

-3.951519

3-[(3-sulfanylpropanoyl)oxy]-2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})propyl 3-sulfanylpropanoate

O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS

-5.123169

4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol

Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O

-4.952869

1,3-bis(octadecanoyloxy)propan-2-yl octadecanoate

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

-5.473001

ethyl 3,5,5-trimethylhexanoate

CCOC(=O)CC(C)CC(C)(C)C

-3.823043

5-Ethyl-2-methylpyridine

CCc1ccc(C)nc1

-1.00426

(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (2S)-2-hydroxypropanoate

CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](C)O

-2.979987

Prednisolone

C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO

-3.178447

disodium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzene-1-sulfonate

Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)[O-])c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1.[Na+].[Na+]

-1.427031

dialuminium(3+) ion dimolybdenum nonaoxidandiide

[Al+3].[Al+3].[Mo].[Mo].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2]

-4.229153

2-phenoxyethyl 2-methylprop-2-enoate

C=C(C)C(=O)OCCOc1ccccc1

-2.952647

5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-2H-1,3-benzodioxole

CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2

-4.151089

fluoromethane

CF

-0.175874

(2-phenoxyethoxy)benzene

c1ccc(OCCOc2ccccc2)cc1

-3.988527

sodium 1-amino-9,10-dioxo-4-({2,4,6-trimethyl-3-[(phenylformamido)methyl]phenyl}amino)-9,10-dihydroanthracene-2-sulfonate

Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1CNC(=O)c1ccccc1.[Na+]

-1.439605

2-propylpentanoic acid

CCCC(CCC)C(=O)O

-1.857977

zinc di(benzothiazol-2-yl) disulphide

[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1.[Zn+2]

-4.285896

3-[(2E)-oct-2-en-1-yl]oxolane-2,5-dione; 3-[(2Z)-oct-2-en-1-yl]oxolane-2,5-dione

CCCCCC/C=C/C1CC(=O)OC1=O

-4.021754

2-(chloromethyl)oxirane; 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; 2-methylprop-2-enoic acid

C=C(C)C(=O)O.CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.ClCC1CO1

-5.229283

(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

CC1=CC[C@H]2C[C@@H]1C2(C)C

-4.77257

trimethyl[(trimethylsilyl)oxy]silane

C[Si](C)(C)O[Si](C)(C)C

-4.909505

2,3,3,3-tetrafluoroprop-1-ene

C=C(F)C(F)(F)F

-2.759957

2H-chromen-2-one

O=c1ccc2ccccc2o1

-1.88603

1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene

C=C(C)C1CC=C(C)CC1

-3.846497

tungsten(4+) ion disulfanediide

S=[W]=S

-4.139134

disodium 5-[(E)-2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazen-1-yl]-2-{4-[(E)-2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazen-1-yl]-2-sulfonatophenyl}benzene-1-sulfonate

CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(-c2ccc(N=NC3C(=O)N(c4ccccc4)N=C3C)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]

-1.642781

(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate

CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C

-3.088778

disodium 4,4'-[(2,4-dihydroxy-1,3-phenylene)didiazene-2,1-diyl]dinaphthalene-1-sulfonate

O=c1cc/c(=N\Nc2ccc(S(=O)(=O)[O-])c3ccccc23)c(=O)/c1=N/Nc1ccc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+]

-2.603841

octadec-9-enoic acid - N-(2-aminoethyl)ethane-1,2-diamine (1:1)

CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCNCCN

-4.410087

1-[2-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]ethylamino]ethyl]pyridinium acetate

CC(=O)[O-].CCN(CC[n+]1ccccc1)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1

-1.52189

diphenyl carbonate

O=C(Oc1ccccc1)Oc1ccccc1

-4.216917

vinyl 2-ethylhexanoate

C=COC(=O)C(CC)CCCC

-4.151911

(1Z,5Z)-cycloocta-1,5-diene

C1=C\CC/C=C\CC/1

-2.965977

1,2-dibutyl benzene-1,2-dicarboxylate

CCCCOC(=O)c1ccccc1C(=O)OCCCC

-4.387683

dihydro-3-(tetrapropenyl)furan-2,5-dione

C/C(=C\C(C)CC(C)CC(C)C)C1CC(=O)OC1=O

-4.425503

{2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy}boronic acid 2-hydroxy-3-{[hydroxy({2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy})boranyl]oxy}propyl (9Z)-octadec-9-enoate 3-{[bis({2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy})boranyl]oxy}-2-hydroxypropyl (9Z)-octadec-9-enoate

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COB(O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COB(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COB(OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC

-5.345705

4-(decanoyloxy)benzoic acid

CCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1

-5.424548

4,4,13,13-tetraethoxy-3,14-dioxa-8,9-dithia-4,13-disilahexadecane

CCO[Si](CCCSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC

-5.676542

3-methylbutyl (2E)-3-(4-methoxyphenyl)prop-2-enoate

COc1ccc(/C=C/C(=O)OCCC(C)C)cc1

-5.491925

2-(hexadecanoylamino)acetic acid

CCCCCCCCCCCCCCCC(=O)NCC(=O)O

-5.593123

bis({[bis(3,5,5-trimethylhexyl)carbamothioyl]sulfanyl})zinc

CC(CCN(CCC(C)CC(C)(C)C)C(=S)S[Zn]SC(=S)N(CCC(C)CC(C)(C)C)CCC(C)CC(C)(C)C)CC(C)(C)C

-6.102527

2-[4-(bromomethyl)phenyl]benzonitrile

N#Cc1ccccc1-c1ccc(CBr)cc1

-6.656649

2,2,6,6-tetramethylpiperidin-4-yl hexadecanoate 2,2,6,6-tetramethylpiperidin-4-yl octadecanoate

CCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1.CCCCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1

-6.214525

Doramectin

CO[C@H]1C[C@H](OC2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(C=C[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@@]34O)O[C@@H](C)C1O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1

-7.555882

1,1':4',1''-terphenyl

c1ccc(-c2ccc(-c3ccccc3)cc2)cc1

-6.183336

pyrene

c1cc2ccc3cccc4ccc(c1)c2c34

-6.178797

1,4-dibutyl benzene-1,4-dicarboxylate

CCCCOC(=O)c1ccc(C(=O)OCCCC)cc1

-6.403195

1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine

COc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1

-6.929013

bis(8-methylnonyl) sebacate

CC(C)CCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC(C)C

-7.252395

6'-(dibutylamino)-3'-methyl-2'-(phenylamino)-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21

-7.40425

2,2-difluoro-1,3-benzodioxole-4-carbaldehyde

O=Cc1cccc2c1OC(F)(F)O2

-2.155833

1-amino-4-(ethylamino)-9,10-dioxo-9,10-dihydroanthracene-2-carbonitrile

CCNc1cc(C#N)c(N)c2c1C(=O)c1ccccc1C2=O

-7.638281

(3-aminopropyl)[(9Z)-octadec-9-en-1-yl]amine; bis((9Z)-octadec-9-enoic acid)

CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCNCCCN

-8.250192

1-dodecylpyridin-1-ium chloride

CCCCCCCCCCCC[n+]1ccccc1.[Cl-]

-0.453911

2-(2,6-dimethylphenoxy)acetic acid

Cc1cccc(C)c1OCC(=O)O

-2.256645

1-(4-hydroxyphenyl)ethan-1-one

CC(=O)c1ccc(O)cc1

-1.138382

disodium 3-[(E)-2-{4-[(E)-2-(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]-2-hydroxybenzoate

Nc1ccc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(N=Nc4cccc(C(=O)[O-])c4O)c4ccccc34)c(O)c2c1.[Na+].[Na+]

-2.78682

1,3-divinylimidazolidin-2-one

C=CN1CCN(C=C)C1=O

-1.155886

2-amino-4-nitrophenol

Nc1cc([N+](=O)[O-])ccc1O

-2.205602

magnesium

[Mg+2]

-2.402069

5-nitro-1,3-dihydro-2H-benzimidazol-2-one

O=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]1

-3.274088