MonarchInit/C3PO huggingface dataset:
Compound: p-Aminosalicylic acid methyl ester
SMILES: COC(=O)c1ccc(N)cc1O
Compound: ceftazidime pentahydrate
SMILES: O.O.O.O.O.[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\c1csc(N)n1)C([O-])=O
Compound: p-Chloroacetoacetanilide
SMILES: CC(=O)CC(=O)Nc1ccc(Cl)cc1
Compound: p-Chlorobenzhydrol
SMILES: OC(c1ccccc1)c1ccc(Cl)cc1
Compound: p-Cumylphenol
SMILES: CC(C)(c1ccccc1)c1ccc(O)cc1
Compound: p-Lactophenetide
SMILES: CCOc1ccc(NC(=O)C(C)O)cc1
Compound: p-Methoxystilbene
SMILES: COc1ccc(\C=C\c2ccccc2)cc1
Compound: 4-(dimethylamino)benzenediazonium tetrafluoroborate
SMILES: F[B-](F)(F)F.CN(C)c1ccc(cc1)[N+]#N
Compound: p-tert-Amylphenol
SMILES: CCC(C)(C)c1ccc(O)cc1
Compound: sec-butylbenzene
SMILES: CCC(C)c1ccccc1
Compound: ceftibuten
SMILES: [H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\c1csc(N)n1)C(O)=O
Compound: trans,trans-1,4-Diphenyl-1,3-butadiene
SMILES: c1ccc(cc1)\C=C\C=C\c1ccccc1
Compound: trans-stilben-4-ol
SMILES: Oc1ccc(cc1)\C=C\c1ccccc1
Compound: beryllium dihydroxide
SMILES: [Be++].[OH-].[OH-]
Compound: strontium dihydroxide
SMILES: [OH-].[OH-].[Sr++]
Compound: magnesium monohydroxide
SMILES: O[Mg]
Compound: 3-isopropylmalic acid
SMILES: CC(C)C(C(O)C(O)=O)C(O)=O
Compound: manganic acid
SMILES: [H]O[Mn](=O)(=O)O[H]
Compound: ceftizoxime sodium
SMILES: [Na+].[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O
Compound: (2R,3S)-3-isopropylmalate(2-)
SMILES: CC(C)[C@@H]([C@@H](O)C([O-])=O)C([O-])=O
Compound: hydrogen manganate
SMILES: [H]O[Mn]([O-])(=O)=O
Compound: permanganic acid
SMILES: [H]O[Mn](=O)(=O)=O
Compound: hypomanganic acid
SMILES: [H]O[Mn](=O)(O[H])O[H]
Compound: dihydroxidodioxidomanganate(1-)
SMILES: [H]O[Mn]([O-])(=O)O[H]
Compound: hydroxidotrioxidomanganate(2-)
SMILES: [H]O[Mn]([O-])([O-])=O
Compound: (2S)-2-isopropylmalic acid
SMILES: C(C(=O)O)[C@](C(=O)O)(O)C(C)C
Compound: phenethyl isothiocyanate
SMILES: S=C=NCCc1ccccc1
Compound: 6-chlorotrimethoprim
SMILES: COc1cc(Cc2c(N)nc(N)nc2Cl)cc(OC)c1OC
Compound: Ceftriaxone disodium salt hemiheptahydrate
SMILES: [C@]12(N(C(=C(CS1)CSC3=NC(C([N-]N3C)=O)=O)C([O-])=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\OC)=O)[H].[Na+].[Na+].O.[C@]12(N(C(=C(CS1)CSC3=NC(C([N-]N3C)=O)=O)C([O-])=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\OC)=O)[H].[Na+].[Na+].O.O.O.O.O.O
Compound: D-glucuronic acid 1-phosphate
SMILES: O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C(O)=O)OP(O)(O)=O
Compound: (S)-3-methyl-2-oxovalerate
SMILES: CC[C@H](C)C(=O)C([O-])=O
Compound: (6'R)-beta,epsilon-carotene
SMILES: CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Compound: (6'S)-beta,epsilon-carotene
SMILES: CC(\C=C\C=C(C)\C=C\[C@@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Compound: cefuroxime
SMILES: [H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1ccco1)C(O)=O
Compound: Cefuroxime axetil
SMILES: CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(=O)OC(C)OC(C)=O)c1ccco1
Compound: 2,4'-dihydroxyacetophenone
SMILES: OCC(=O)c1ccc(O)cc1
Compound: 15-cis-phytofluene
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(C)/C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C
Compound: hydrogenvanadate
SMILES: [H]O[V]([O-])([O-])=O
Compound: dihydrogenvanadate
SMILES: [H]O[V]([O-])(=O)O[H]
Compound: Cefuroxime sodium
SMILES: [Na+].CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C([O-])=O)c1ccco1
Compound: 2-dehydro-3-deoxy-L-arabinonate
SMILES: OC[C@H](O)CC(=O)C([O-])=O
Compound: zinc sulfate
SMILES: [Zn++].[O-]S([O-])(=O)=O
Compound: 2-oxohexanoate
SMILES: CCCCC(=O)C([O-])=O
Compound: 4-amino-4-deoxychorismate(2-)
SMILES: N[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O
Compound: Celapanine
SMILES: CC1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)c3cccnc3)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccoc4)[C@]12OC3(C)C
Compound: heptacyanovanadate(4-)
SMILES: N#C[V-4](C#N)(C#N)(C#N)(C#N)(C#N)C#N
Compound: heptacyanovanadate(2-)
SMILES: N#C[V--](C#N)(C#N)(C#N)(C#N)(C#N)C#N
Compound: apratoxin A
SMILES: [H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\C=C(C)\C1=O)C(C)(C)C
Compound: apratoxin B
SMILES: [H]N1[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\C=C(C)\C(=O)N([H])[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C1=O)C(C)(C)C
Compound: apratoxin C
SMILES: [H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\C=C(C)\C1=O)C([H])(C)C
Compound: 4-nitrotoluene
SMILES: Cc1ccc(cc1)[N+]([O-])=O
Compound: L-cysteine zwitterion
SMILES: [NH3+][C@@H](CS)C([O-])=O
Compound: D-cysteine zwitterion
SMILES: [NH3+][C@H](CS)C([O-])=O
Compound: cysteine zwitterion
SMILES: [NH3+]C(CS)C([O-])=O
Compound: Celloheptaose
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](CO)O[C@@H](O[C@@H]7[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: CDP-D-glucose
SMILES: Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1
Compound: serine zwitterion
SMILES: [NH3+]C(CO)C([O-])=O
Compound: GDP-D-galactose
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
Compound: D-serine zwitterion
SMILES: [NH3+][C@H](CO)C([O-])=O
Compound: dTDP-D-glucose
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O
Compound: dTDP-L-glucose
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O
Compound: dTDP-L-mannose
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O
Compound: dTDP-L-talose
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O
Compound: chloroform
SMILES: [H]C(Cl)(Cl)Cl
Compound: 1-benzofuran
SMILES: c1cc2ccccc2o1
Compound: 2-benzofuran
SMILES: c1ccc2cocc2c1
Compound: N-phospho-D-lombricine
SMILES: N[C@H](COP(O)(=O)OCCNC(=N)NP(O)(O)=O)C(O)=O
Compound: L-2-succinylamino-6-oxoheptanedioic acid
SMILES: OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O
Compound: cellotriose
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Compound: L-proline betaine
SMILES: C[N+]1(C)CCC[C@H]1C([O-])=O
Compound: all-trans-violaxanthin
SMILES: CC(\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
Compound: 1,2,3-trichlorobenzene
SMILES: Clc1cccc(Cl)c1Cl
Compound: 1,2-dichlorobenzene
SMILES: Clc1ccccc1Cl
Compound: all-trans-retinoate
SMILES: CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C([O-])=O
Compound: anthracene
SMILES: c1ccc2cc3ccccc3cc2c1
Compound: dibenz[a,h]anthracene
SMILES: c1ccc2c(c1)ccc1cc3c(ccc4ccccc34)cc21
Compound: Celosianin II
SMILES: COc1cc(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4C[C@H](NC(=C\4)C(O)=O)C(O)=O)c3cc2O)C(O)=O)ccc1O
Compound: (2S,3R)-3-geranyl-2,3-dihydro-2,N(alpha)-cyclo-L-tryptophan
SMILES: [H][C@@]12N[C@@H](C[C@]1(C\C=C(/C)CCC=C(C)C)c1ccccc1N2)C(O)=O
Compound: 9-cis-violaxanthin
SMILES: CC(/C=C/C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
Compound: 9'-cis-neoxanthin
SMILES: [H]C(=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
Compound: (5S,6R)-beta-carotene 5,6-epoxide
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]23O[C@@]2(C)CCCC3(C)C)C(C)(C)CCC1
Compound: Centarol
SMILES: CC1=CC[C@@H]2[C@H]([C@H]1O)C(C)(C)CCC[C@]2(C)O
Compound: Centrolobine
SMILES: COc1ccc(cc1)[C@@H]1CCC[C@H](CCc2ccc(O)cc2)O1
Compound: (1S)-1-phenylethanamine
SMILES: C[C@H](N)c1ccccc1
Compound: (1R)-1-phenylethanamine
SMILES: C[C@@H](N)c1ccccc1
Compound: hydrazinium(1+)
SMILES: N[NH3+]
Compound: hydrazinium(2+)
SMILES: [NH3+][NH3+]
Compound: tunaxanthin
SMILES: CC(\C=C\C=C(C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CC(O)CC1(C)C
Compound: astacene
SMILES: CC(\C=C\C=C(C)\C=C\C1=C(C)C(=O)C(=O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(=O)CC1(C)C
Compound: spirilloxanthin
SMILES: COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)OC
Compound: cephaeline
SMILES: [H][C@]1(C[C@@]2([H])NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC
Compound: spheroidene
SMILES: COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: rhodopin
SMILES: CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)O
Compound: rhodopinol
SMILES: CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(CO)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O
Compound: 4-(4-deoxy-D-gluc-4-enosyluronic acid)-D-galacturonic acid
SMILES: OC1O[C@@H]([C@H](OC2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O
Compound: luteoxanthin
SMILES: CC(\C=C\C=C(C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1
Compound: auroxanthin
SMILES: CC(\C=C\C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1)=C/C=C/C=C(C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1
Compound: lycophyll
SMILES: C\C(CO)=C/CC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(/C)CO
Compound: cephalexin
SMILES: [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O
Compound: methamphetamine hydrochloride
SMILES: Cl.CN[C@@H](C)Cc1ccccc1
Compound: cephalexin monohydrate
SMILES: O.[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O
Compound: Cephalomannine
SMILES: C\C=C(/C)C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)c1ccccc1
Compound: cefaloridine
SMILES: [C@]12(N(C(=C(CS1)C[N+]3=CC=CC=C3)C(=O)[O-])C([C@H]2NC(=O)CC=4SC=CC4)=O)[H]
Compound: (25R)-5beta-spirostan-1beta,3alpha-diol
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)[C@H](O)C[C@@H](O)C2
Compound: D-fuconate
SMILES: C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O
Compound: D-mannose 1-phosphate
SMILES: OC[C@H]1OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: galactarate(1-)
SMILES: O[C@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C(O)=O
Compound: aspartate(1-)
SMILES: [NH3+]C(CC([O-])=O)C([O-])=O
Compound: L-tartrate(1-)
SMILES: O[C@H]([C@@H](O)C([O-])=O)C(O)=O
Compound: D-tartrate(1-)
SMILES: O[C@@H]([C@H](O)C([O-])=O)C(O)=O
Compound: cephalotaxine
SMILES: [H][C@@]12[C@H](O)C(OC)=C[C@@]11CCCN1CCc1cc3OCOc3cc21
Compound: meso-tartrate(1-)
SMILES: [H+].O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O
Compound: chromate(2-)
SMILES: [O-][Cr]([O-])(=O)=O
Compound: N-acetylneuraminate
SMILES: [H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO
Compound: 26-hydroxycholesterol 3-sulfate
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCCC(C)CO
Compound: cephalothin sodium
SMILES: [Na+].[H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C([O-])=O)=C(COC(C)=O)CS[C@]12[H]
Compound: pregnenolone sulfate
SMILES: C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS(O)(=O)=O)[H])[H])[H])C
Compound: lithocholic acid sulfate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)OS(O)(=O)=O)[H])[H])(CC[C@@]4([C@H](C)CCC(O)=O)[H])[H])C)[H])C
Compound: 4-nitrophenyl hydrogen sulfate
SMILES: OS(=O)(=O)Oc1ccc(cc1)[N+]([O-])=O
Compound: L-arabinose 1-phosphate
SMILES: O[C@H]1COC(OP(O)(O)=O)[C@H](O)[C@H]1O
Compound: 2-acetamidofluorene N-sulfate
SMILES: CC(=O)N(OS(O)(=O)=O)c1ccc-2c(Cc3ccccc-23)c1
Compound: D-ribose 1-phosphate
SMILES: OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H]1O
Compound: cephamycin C
SMILES: [H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CCC[C@@H](N)C(O)=O)OC)C(O)=O
Compound: 3,3'-diiodothyronine
SMILES: NC(Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
Compound: 3,3'-diiodo-L-thyronine sulfate
SMILES: N[C@@H](Cc1ccc(Oc2ccc(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O
Compound: 3,3',5-triiodo-L-thyronine sulfate
SMILES: N[C@@H](Cc1cc(I)c(Oc2ccc(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O
Compound: calcium bis(dihydrogenphosphate)
SMILES: [Ca++].OP(O)([O-])=O.OP(O)([O-])=O
Compound: 3,3',5,5'-tetrachlorobiphenyl-4,4'-diol
SMILES: Oc1c(Cl)cc(cc1Cl)-c1cc(Cl)c(O)c(Cl)c1
Compound: 4'-aminobiphenyl-4-ol
SMILES: Nc1ccc(cc1)-c1ccc(O)cc1
Compound: calcium difluoride
SMILES: [F-].[F-].[Ca++]
Compound: (1R,2S)-3-phenylcyclohexa-3,5-diene-1,2-diol
SMILES: O[C@@H]1C=CC=C([C@@H]1O)c1ccccc1
Compound: 3,3',5,5'-tetrachlorobiphenyl
SMILES: Clc1cc(Cl)cc(c1)-c1cc(Cl)cc(Cl)c1
Compound: cephapirin sodium
SMILES: [Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C([O-])=O
Compound: UDP-D-mannose
SMILES: OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: dTDP-L-rhamnose
SMILES: C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O
Compound: 5-dehydro-4-deoxy-D-glucarate(1-)
SMILES: [H+].O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O
Compound: 1-naphthyl isothiocyanate
SMILES: S=C=Nc1cccc2ccccc12
Compound: cadmium dichloride
SMILES: Cl[Cd]Cl
Compound: cerium trichloride
SMILES: Cl[Ce](Cl)Cl
Compound: diisononyl phthalate
SMILES: CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C
Compound: cepharanthine
SMILES: C12=C3C=4[C@@H](N(CCC4C=C1OCO2)C)CC=5C=CC(=CC5)OC=6C(=CC=C(C6)C[C@H]7N(CCC8=C7C=C(C(=C8)OC)O3)C)OC
Compound: dimethyl maleate
SMILES: COC(=O)\C=C/C(=O)OC
Compound: (Z)-hexadec-11-enoic acid
SMILES: CCCC\C=C/CCCCCCCCCC(O)=O
Compound: (Z)-hexadec-7-enoic acid
SMILES: CCCCCCCC\C=C/CCCCCC(O)=O
Compound: cephradine
SMILES: [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O
Compound: adenosine 5'-monophosphate 1-oxide
SMILES: Nc1[n+]([O-])cnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: adenosine 1-oxide
SMILES: Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1=O
Compound: trypanothione disulfide
SMILES: N[C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCNC(=O)CNC1=O)C(O)=O
Compound: L-cystine zwitterion
SMILES: [NH3+][C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=O
Compound: cystine zwitterion
SMILES: [NH3+]C(CSSCC([NH3+])C([O-])=O)C([O-])=O
Compound: D-cystine
SMILES: N[C@H](CSSC[C@@H](N)C(O)=O)C(O)=O
Compound: androstane
SMILES: [H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)CCC[C@@]21[H]
Compound: hydrazine hydrate
SMILES: NN.[H]O[H]
Compound: ergostane
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C
Compound: 5alpha-cholestane
SMILES: [H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCCC(C)C
Compound: cholestane
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Compound: 5beta-cholestane
SMILES: [H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCCC(C)C
Compound: campestane
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C
Compound: cholane
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC
Compound: 5alpha-gonane
SMILES: [H][C@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3([H])CCC[C@@]3([H])[C@]1([H])CC2
Compound: 5beta-gonane
SMILES: [H][C@@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3([H])CCC[C@@]3([H])[C@]1([H])CC2
Compound: gonane
SMILES: [H][C@@]12CCC[C@@]1([H])[C@]1([H])CCC3CCCC[C@]3([H])[C@@]1([H])CC2
Compound: 5alpha-furostan
SMILES: [H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])OC(CCC(C)C)[C@@H](C)[C@]34[H])[C@]1([H])CC2
Compound: (25R)-5beta-spirostan
SMILES: [H][C@@]1(C)CC[C@@]2(OC1)O[C@@]1([H])C[C@@]3([H])[C@]4([H])CC[C@]5([H])CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C
Compound: (25S)-5beta-spirostan
SMILES: [H][C@]1(C)CC[C@@]2(OC1)O[C@@]1([H])C[C@@]3([H])[C@]4([H])CC[C@]5([H])CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C
Compound: 5alpha-spirostan
SMILES: [H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])O[C@]5(CCC(C)CO5)[C@@H](C)[C@]34[H])[C@]1([H])CC2
Compound: (25R)-5alpha-spirostan
SMILES: [H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]34[H])[C@]1([H])CC2
Compound: 5alpha-bufanolide
SMILES: [H][C@@]1(CCC(=O)OC1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C
Compound: 5alpha-cardanolide
SMILES: [H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C
Compound: 5beta-cardanolide
SMILES: [H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C
Compound: cardanolide
SMILES: [H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C
Compound: perfluorodecanoic acid
SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Compound: perfluoroheptanoic acid
SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Compound: perfluorooctanoic acid
SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Compound: Cerbertin
SMILES: CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3[C@@H]3O[C@@H]3[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H]1OC(C)=O
Compound: 1H-1,2,4-triazole
SMILES: c1nc[nH]n1
Compound: cefotiam
SMILES: [H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O
Compound: perhexiline
SMILES: C1CCC(CC1)C(CC1CCCCN1)C1CCCCC1
Compound: 3H-pyrrole
SMILES: C1C=CN=C1
Compound: 2H-pyrrole
SMILES: C1C=CC=N1
Compound: cercosporin
SMILES: C1=2C3=C4C5=C(C(=O)C(=C4C[C@@H](C)O)OC)C(O)=CC6=C5C1=C(C=C(C2C(=O)C(=C3C[C@@H](C)O)OC)O)OCO6
Compound: 3H-1,2,4-triazole
SMILES: C1N=CN=N1
Compound: 1H-1,2,3-triazole
SMILES: c1c[nH]nn1
Compound: 2H-1,2,3-triazole
SMILES: c1cn[nH]n1
Compound: 4H-1,2,3-triazole
SMILES: C1C=NN=N1
Compound: 4-nitrophenyl-beta-D-galactoside
SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
Compound: phorone
SMILES: CC(C)=CC(=O)C=C(C)C
Compound: picoline N-oxide
SMILES: Cc1cccc[n+]1[O-]
Compound: 3H-indole
SMILES: C1C=Nc2ccccc12
Compound: cerivastatin
SMILES: COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c1-c1ccc(F)cc1)C(C)C
Compound: indolizine
SMILES: c1ccn2cccc2c1
Compound: 1H-purine
SMILES: c1nc2c[nH]cnc2n1
Compound: 3H-purine
SMILES: c1nc2cnc[nH]c2n1
Compound: 9H-purine
SMILES: c1ncc2nc[nH]c2n1
Compound: cerivastatin sodium
SMILES: [Na+].COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C
Compound: precocene III
SMILES: CCOc1cc2OC(C)(C)C=Cc2cc1OC
Compound: pregnenolone 16alpha-carbonitrile
SMILES: [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@@H](C[C@@]21[H])C#N)C(C)=O
Compound: 2H-pyran
SMILES: C1OC=CC=C1
Compound: 4H-pyran
SMILES: C1C=COC=C1
Compound: (+)-pulegone
SMILES: C[C@@H]1CCC(C(=O)C1)=C(C)C
Compound: 1,3-oxazole
SMILES: c1cocn1
Compound: 5H-tetrazole
SMILES: C1N=NN=N1
Compound: Cernuine
SMILES: C[C@H]1C[C@@H]2CCC[C@H]3N2[C@H](C1)C[C@@H]1CCCC(=O)N31
Compound: 2H-chromene
SMILES: C1Oc2ccccc2C=C1
Compound: 5-aminopentanoic acid zwitterion
SMILES: [NH3+]CCCCC([O-])=O
Compound: 4H-chromene
SMILES: C1C=COc2ccccc12
Compound: precocene II
SMILES: COc1cc2OC(C)(C)C=Cc2cc1OC
Compound: trisodium vanadate
SMILES: [Na+].[Na+].[Na+].[O-][V]([O-])([O-])=O
Compound: cetirizine
SMILES: OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Compound: berbine
SMILES: C1Cc2ccccc2C2Cc3ccccc3CN12
Compound: beta-berbine
SMILES: [H][C@]12Cc3ccccc3CN1CCc1ccccc21
Compound: tropane
SMILES: CN1[C@H]2CCC[C@@H]1CC2
Compound: trans-anethole
SMILES: COc1ccc(\C=C\C)cc1
Compound: L-alpha-aminobutyric acid
SMILES: CC[C@H](N)C(O)=O
Compound: Cetirizine hydrochloride
SMILES: C1=C(C=CC(=C1)C(C=2C=CC=CC2)N3CCN(CC3)CCOCC(O)=O)Cl.Cl.Cl
Compound: alpha-aminobutyric acid
SMILES: CCC(N)C(O)=O
Compound: 4-methylthiazole
SMILES: Cc1cscn1
Compound: (6-methoxy-2-naphthyl)acetic acid
SMILES: COc1ccc2cc(CC(O)=O)ccc2c1
Compound: yohimban
SMILES: [H][C@@]12CCCC[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2
Compound: vincane
SMILES: [H][C@]12N3CCC[C@@]1(CC)CCn1c2c(CC3)c2ccccc12
Compound: yohimbic acid
SMILES: [H][C@@]12CC[C@H](O)[C@]([H])(C(O)=O)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2
Compound: 17beta-yohimbol
SMILES: [H][C@@]12CC[C@@H](O)C[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2
Compound: 17alpha-yohimbol
SMILES: [H][C@@]12CC[C@H](O)C[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2
Compound: 17-yohimbol
SMILES: [H][C@@]12CCC(O)C[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2
Compound: 18-oxayohimban
SMILES: [H][C@@]12CCOC[C@@]1([H])CN1CCc3c([nH]c4ccccc34)[C@]1([H])C2
Compound: lycopodane
SMILES: [H][C@]12CCCN3CCC[C@]4([H])[C@@H](CCC[C@@]134)CC2
Compound: 5-ammoniolevulinate
SMILES: [NH3+]CC(=O)CCC([O-])=O
Compound: dibenzo[a,d][7]annulene
SMILES: C1c2ccccc2C=Cc2ccccc12
Compound: aporphine
SMILES: CN1CCc2cccc3-c4ccccc4CC1c23
Compound: eburnamenine
SMILES: [H][C@@]12N3CCC[C@]1(CC)C=Cn1c2c(CC3)c2ccccc12
Compound: glycylglycine zwitterion
SMILES: [NH3+]CC(=O)NCC([O-])=O
Compound: erythrinan
SMILES: C1CC[C@@]23[C@@H](C1)CC[N@@]2CCc1ccccc31
Compound: galanthan
SMILES: [H][C@]12CCC[C@@]3([H])c4ccccc4CN(CC1)[C@]23[H]
Compound: hasubanan
SMILES: C1CC[C@]23CCN[C@@]2(C1)CCc1ccccc31
Compound: matridine
SMILES: [H][C@]12CCCN3CCC[C@]([H])([C@@]4([H])CCCCN4C1)[C@]23[H]
Compound: morphinan
SMILES: [H][C@@]12CCCC[C@@]11CCN[C@@H]2Cc2ccccc12
Compound: Cetrimide
SMILES: [N+](C)(C)(CCCCCCCCCCCCCC)C.[Br-]
Compound: dendrobane
SMILES: [H][C@@]12CC[C@@]3([H])[C@H]4CO[C@H]([C@H]4C(C)C)[C@@]([H])(N(C)C1)[C@@]23C
Compound: cevane
SMILES: [H][C@@]12CC[C@H](C)CN1C[C@]1([H])[C@]([H])(CC[C@@]3([H])[C@]4([H])CC[C@]5([H])CCCC[C@]5(C)[C@@]4([H])C[C@@]13[H])[C@H]2C
Compound: cevine
SMILES: [H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@]6(O)[C@H](O)CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O
Compound: corynan
SMILES: [H][C@@]12C[C@H](CC)[C@@H](CC)CN1CCc1c2[nH]c2ccccc12
Compound: corynoxan
SMILES: [H][C@@]12C[C@H](CC)[C@H](CC)CN1CC[C@@]21CNc2ccccc12
Compound: conanine
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]13CN(C)[C@H]2C
Compound: osmiamate
SMILES: [O-][Os](=O)(=O)#N
Compound: potassium osmiamate
SMILES: [K+].[O-][Os](=O)(=O)#N
Compound: pentachloro(nitrido)osmate(2-)
SMILES: Cl[Os--](Cl)(Cl)(Cl)(Cl)#N
Compound: potassium pentachloro(nitrido)osmate(2-)
SMILES: [K+].[K+].Cl[Os--](Cl)(Cl)(Cl)(Cl)#N
Compound: cetylpyridinium chloride monohydrate
SMILES: O.[Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1
Compound: car-3-ene
SMILES: CC1=CCC2C(C1)C2(C)C
Compound: carane
SMILES: CC1CCC2C(C1)C2(C)C
Compound: 6-azauridine
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ncc(=O)[nH]c1=O
Compound: (4R)-limonene 1beta,2beta-epoxide
SMILES: [H][C@]1(CC[C@@]2(C)O[C@@]2([H])C1)C(C)=C
Compound: cetyltrimethylammonium bromide
SMILES: [Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C
Compound: porphyra-334
SMILES: [H][C@@](\N=C1CC(O)(CO)CC(NCC(O)=O)=C\1OC)([C@H](C)O)C(O)=O
Compound: (4R)-limonene 1,2-epoxide
SMILES: [H][C@]1(CCC2(C)OC2C1)C(C)=C
Compound: abietane
SMILES: [H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@H](C2)C(C)C
Compound: betahistine
SMILES: CNCCc1ccccn1
Compound: cevimeline
SMILES: CC1O[C@@]2(CS1)CN1CCC2CC1
Compound: abietate
SMILES: [H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C(C)C
Compound: (2R)-butan-2-ol
SMILES: CC[C@@H](C)O
Compound: Chaksine
SMILES: C[C@@H]1CCC[C@H](C2CNC(N)=N2)C(=O)OC[C@H](C)CCC[C@H](C2CNC(N)=N2)C(=O)OC1
Compound: cyclobutane-1,1-dicarboxylate(2-)
SMILES: [O-]C(=O)C1(CCC1)C([O-])=O
Compound: cyclobutane-1,1-dicarboxylic acid
SMILES: OC(=O)C1(CCC1)C(O)=O
Compound: cyclobutane-1,1-dicarboxylate(1-)
SMILES: OC(=O)C1(CCC1)C([O-])=O
Compound: cobalt dichloride
SMILES: [Cl-].[Cl-].[Co++]
Compound: trans-cinnamic acid
SMILES: OC(=O)\C=C\c1ccccc1
Compound: cis-cinnamic acid
SMILES: OC(=O)\C=C/c1ccccc1
Compound: Chalcogran
SMILES: CC[C@H]1CC[C@@]2(CCCO2)O1
Compound: cis-cinnamate
SMILES: [O-]C(=O)\C=C/c1ccccc1
Compound: N(2)-acetyl-L-lysine
SMILES: CC(=O)N[C@@H](CCCCN)C(O)=O
Compound: trichothecane
SMILES: [H][C@@]12CC[C@@](C)([C@@H]1C)[C@@]1(C)CCC(C)C[C@@]1([H])O2
Compound: rosane
SMILES: [H][C@]12CC[C@]3([H])[C@@]([H])(CCCC3(C)C)[C@]1(C)CC[C@@](C)(CC)C2
Compound: thujane
SMILES: CC(C)C12CCC(C)C1C2
Compound: pinane
SMILES: CC1CCC2CC1C2(C)C
Compound: ursane
SMILES: [H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C)[C@H](C)[C@@]21[H]
Compound: ambrosane
SMILES: [H][C@@]12CCC[C@@]1(C)C[C@@H](CC[C@@H]2C)C(C)C
Compound: Chalepensin
SMILES: CC(C)(C=C)c1cc2cc3ccoc3cc2oc1=O
Compound: enrofloxacin
SMILES: C1=C(C(=CC2=C1N(C=C(C2=O)C(=O)O)C3CC3)F)N4CCN(CC4)CC
Compound: glycinexylidide
SMILES: Cc1cccc(C)c1NC(=O)CN
Compound: Chamazulene
SMILES: CCc1ccc(C)c2ccc(C)c2c1
Compound: pentetic acid
SMILES: OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O
Compound: Chamissonin
SMILES: C\C1=C/C[C@@H](O)\C(C)=C\[C@@H](O)[C@H]2[C@H](C1)OC(=O)C2=C
Compound: pentetate(5-)
SMILES: [O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O
Compound: Chamissonin diacetate
SMILES: CC(=O)O[C@@H]1\C=C(C)\[C@@H](C\C=C(C)\C[C@@H]2OC(=O)C(=C)[C@@H]12)OC(C)=O
Compound: pentetate(3-)
SMILES: OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O
Compound: chanoclavine-I
SMILES: CN[C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)CO)c23
Compound: pentetate(4-)
SMILES: OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O
Compound: pentetate(2-)
SMILES: OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CCN(CC(O)=O)CC([O-])=O
Compound: pentetate(1-)
SMILES: OC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC([O-])=O)CC(O)=O
Compound: Chaparrin
SMILES: C[C@H]1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O)C=C(C)[C@@H]2C[C@H]3OC(=O)C[C@@H]14
Compound: gadopentetate
SMILES: [Gd+3].OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O
Compound: Chaparrinone
SMILES: C[C@H]1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)C[C@@H]14
Compound: bornane
SMILES: CC1(C)C2CCC1(C)CC2
Compound: aristolane
SMILES: [H][C@]12CCC[C@@H](C)[C@]1(C)[C@H]1[C@@H](CC2)C1(C)C
Compound: Chaparrolide
SMILES: C[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)C[C@H]3[C@@H](C)[C@H](O)C(=O)[C@H]2[C@@]13C
Compound: 2-prenyl-1,4-benzoquinone
SMILES: CC(C)=CCC1=CC(=O)C=CC1=O
Compound: 21H-bilin
SMILES: C1=CC(=CC2=NC(C=C2)=CC2=NC(C=C2)=Cc2ccc[nH]2)N=C1
Compound: 22H-bilin
SMILES: C1=CC(=CC2=NC(C=C2)=Cc2ccc(C=C3C=CC=N3)[nH]2)N=C1
Compound: Chartreusin
SMILES: CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c6c(oc(=O)c7c(C)ccc(oc5=O)c67)c34)O[C@H](C)[C@H](O)[C@@H]2O)[C@@H]1O
Compound: 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate
SMILES: OC(=O)CC(O)(CC(O)=O)C([O-])=O
Compound: 3,4-dicarboxy-3-hydroxybutanoate
SMILES: OC(=O)CC(O)(CC([O-])=O)C(O)=O
Compound: N-nitrosodimethylamine
SMILES: CN(C)N=O
Compound: 2-(carboxymethyl)-2-hydroxysuccinate
SMILES: OC(=O)CC(O)(CC([O-])=O)C([O-])=O
Compound: Chasmanthin
SMILES: C[C@@]12C[C@@H](OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H]1O[C@@H]21)c1ccoc1
Compound: 3-carboxy-3-hydroxypentanedioate
SMILES: OC(=O)C(O)(CC([O-])=O)CC([O-])=O
Compound: 2-endo-hydroxy-1,8-cineole
SMILES: CC1(C)O[C@]2(C)CC[C@H]1C[C@H]2O
Compound: oxfendazole
SMILES: COC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)c1ccccc1
Compound: roxarsone
SMILES: Oc1ccc(cc1[N+]([O-])=O)[As](O)(O)=O
Compound: mandelic acid
SMILES: OC(C(O)=O)c1ccccc1
Compound: Chebulagic acid
SMILES: O[C@H]1[C@H]2[C@H](CC(O)=O)C(=O)O[C@@H]3[C@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c(O)c(O)cc5C(=O)O[C@@H]3[C@@H](OC(=O)c3cc(O)c(O)c(OC1=O)c23)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O4
Compound: tetraarsenic
SMILES: [As]12[As]3[As]1[As]23
Compound: tetraarsenic(1+)
SMILES: [As]12[As]3[As]1[As+]23
Compound: cyclo-triarsenic
SMILES: [As]1[As]=[As]1
Compound: arsorane
SMILES: [H][As]([H])([H])([H])[H]
Compound: Chebulinic acid
SMILES: O[C@H]1[C@H]2[C@H](CC(O)=O)C(=O)O[C@@H]3[C@@H](COC(=O)c4cc(O)c(O)c(O)c4)O[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](OC(=O)c4cc(O)c(O)c(OC1=O)c24)[C@H]3OC(=O)c1cc(O)c(O)c(O)c1
Compound: arsine oxide
SMILES: [H][As]([H])([H])=O
Compound: tenidap
SMILES: NC(=O)N1C(=O)\C(=C(/O)c2cccs2)c2cc(Cl)ccc12
Compound: valacyclovir
SMILES: CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O
Compound: 1-benzothiophene
SMILES: c1ccc2sccc2c1
Compound: zomepirac
SMILES: Cc1cc(CC(O)=O)n(C)c1C(=O)c1ccc(Cl)cc1
Compound: Chelidonic acid
SMILES: OC(=O)c1cc(=O)cc(o1)C(O)=O
Compound: 1-methylphenanthrene
SMILES: Cc1cccc2c1ccc1ccccc21
Compound: dibenzo[a,l]pyrene
SMILES: c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34
Compound: bacitracin A
SMILES: CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC
Compound: monosodium aurothiomalate
SMILES: [Na+].OC(=O)CC(S[Au])C([O-])=O
Compound: disodium aurothiomalate
SMILES: [Na+].[Na+].[O-]C(=O)CC(S[Au])C([O-])=O
Compound: 5alpha-cholest-7-ene
SMILES: [H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])C1=CC2)[C@H](C)CCCC(C)C
Compound: 5beta-cholest-7-ene
SMILES: [H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])C1=CC2)[C@H](C)CCCC(C)C
Compound: pentamethyl-lambda(5)-arsane
SMILES: C[As](C)(C)(C)C
Compound: diarsenic(1+)
SMILES: [As]#[As+]
Compound: diarsenide
SMILES: [H][As]=[As-]
Compound: diarsanetriide
SMILES: [AsH-][As--]
Compound: dibenzo-18-crown-6
SMILES: C1COc2ccccc2OCCOCCOc2ccccc2OCCO1
Compound: imidazo[1,2-c]pyrimidine
SMILES: c1cc2nccn2cn1
Compound: 5-formamidopyrimidine
SMILES: [H]C(=O)Nc1cncnc1
Compound: diphosphane
SMILES: [H]P([H])P([H])[H]
Compound: dimethylphosphine
SMILES: [H]P(C)C
Compound: triphosphane
SMILES: [H]P([H])P([H])P([H])[H]
Compound: S-(2-hydroxyethyl)glutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CSCCO)C(=O)NCC(O)=O)C(O)=O
Compound: but-3-enoic acid
SMILES: OC(=O)CC=C
Compound: tetraphosphorus(1+)
SMILES: [P+]12p3p1p23
Compound: crotonate
SMILES: [H]\C(C)=C/C([O-])=O
Compound: but-3-enoate
SMILES: [O-]C(=O)CC=C
Compound: 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate
SMILES: [H]C(=CC(=O)C([O-])=O)c1sc2ccccc2c1O
Compound: cyclo-tetraaluminide(2-)
SMILES: [al]1[al][al--][al]1
Compound: glutarate(1-)
SMILES: OC(=O)CCCC([O-])=O
Compound: glutaramate
SMILES: NC(=O)CCCC([O-])=O
Compound: aconitane
SMILES: [H][C@]12CC[C@]3([H])[C@@]4([H])C[C@]5([H])[C@H]6CCC[C@@]5(C4NC6)[C@]([H])(C1)[C@]3([H])C2
Compound: akuammilan
SMILES: [H]\C(C)=C1/CN2CC[C@@]34c5ccccc5N=C3[C@]2([H])C[C@]1([H])C4([H])C
Compound: alstophyllan
SMILES: [H][C@]12C[C@@]3([H])C(CC)=COC[C@@]3([H])[C@]([H])(Cc3c1n(C)c1ccccc31)N2C
Compound: aspidofractinine
SMILES: [H][C@]12N3CCCC11CCC4(CC1)Nc1ccccc1[C@]24CC3
Compound: atidane
SMILES: [H][C@]12CC[C@@]34CC[C@@H](C[C@@]3([H])[C@]11CCC[C@H]2CNC1)[C@@H](C)C4
Compound: berbaman
SMILES: [H][C@@]12Cc3ccc(Oc4cccc(C[C@@]5([H])NCCc6cccc(Oc7ccc(CCN1)c2c7)c56)c4)cc3
Compound: disulfanediolate(1-)
SMILES: OSS[O-]
Compound: sulfurothious S-acid
SMILES: OS(S)=O
Compound: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp
SMILES: C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 3-methyl-2-oxovaleric acid
SMILES: CCC(C)C(=O)C(O)=O
Compound: cinchonan
SMILES: C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2Cc1ccnc2ccccc12
Compound: evonine
SMILES: [H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@]([H])(OC(C)=O)[C@]3([H])C(=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O
Compound: pent-4-enoate
SMILES: [O-]C(=O)CCC=C
Compound: pent-4-enoic acid
SMILES: OC(=O)CCC=C
Compound: pent-2-enoic acid
SMILES: [H]C(CC)=CC(O)=O
Compound: chicoric acid
SMILES: OC(=O)[C@H](OC(=O)\C=C\C1=CC=C(O)C(O)=C1)[C@@H](OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O
Compound: protirelin
SMILES: NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1
Compound: dioxidosulfanidosulfate(1-)
SMILES: [O-]S(S)=O
Compound: hydroxidooxidosulfidosulfate(1-)
SMILES: OS([S-])=O
Compound: formosanan
SMILES: [H][C@@]12COC=C[C@@]1([H])C[C@]1([H])N(CC[C@]11CNc3ccccc13)C2
Compound: evonimine
SMILES: [H][C@]12OC(=O)[C@@H](C)CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@]([H])(OC(C)=O)[C@]3([H])C(=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O
Compound: curan
SMILES: [H][C@@]12C[C@@H]3N(CC[C@]33[C@@H](Nc4ccccc34)[C@@H]1C)C[C@H]2CC
Compound: Chimaphylin
SMILES: Cc1ccc2C(=O)C=C(C)C(=O)c2c1
Compound: (1E)-2-methylpropanal O-methyloxime
SMILES: [H]\C(C(C)C)=N/OC
Compound: sorbic acid
SMILES: [H]C(C)=CC([H])=CC(O)=O
Compound: penta-2,4-dienoic acid
SMILES: [H]C(C=C)=CC(O)=O
Compound: (2-trans,6-cis)-farnesol
SMILES: CC(C)=CCC\C(C)=C/CC\C(C)=C\CO
Compound: (2-cis,6-trans)-farnesal
SMILES: [H]C(=O)\C=C(\C)CC\C=C(/C)CCC=C(C)C
Compound: hentriacontan-16-ol
SMILES: C(CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)O
Compound: 1,5-diazabicyclo[3.3.1]nonane
SMILES: C1CN2CCCN(C1)C2
Compound: 1,5-diazabicyclo[3.2.2]nonane
SMILES: C1CN2CCN(C1)CC2
Compound: penam
SMILES: [H][C@@]12CC(=O)N1CCS2
Compound: cepham
SMILES: [H][C@@]12CC(=O)N1CCCS2
Compound: penem
SMILES: [H][C@@]12CC(=O)N1C=CS2
Compound: tridecaaluminate(1-)
SMILES: [Al]123[Al]4567[Al]89%10[Al]44%11%12[Al]55%13[Al]11%14%15[Al]4545[Al]8%118%11[Al]99%16%17[Al]26%102[Al-]3191[Al]%1448%16[Al]7%12%13%155%11%1721
Compound: tridecaaluminium
SMILES: [Al]123[Al]4567[Al]89%10[Al]1414[Al]22%11%12[Al]33%13%14[Al]55%15[Al]6868[Al]3535[Al]9669[Al]%10121[Al]%11%1336[Al]74%12%14%158591
Compound: (+)-norephedrine
SMILES: C[C@@H](N)[C@@H](O)C1=CC=CC=C1
Compound: cis-resveratrol
SMILES: Oc1ccc(cc1)\C=C/c1cc(O)cc(O)c1
Compound: trans-stilbene
SMILES: c1ccc(cc1)\C=C\c1ccccc1
Compound: cis-stilbene
SMILES: c1ccc(cc1)\C=C/c1ccccc1
Compound: cis-pinosylvin
SMILES: Oc1cc(O)cc(c1)\C=C/c1ccccc1
Compound: pinosylvin
SMILES: [H]C(=C([H])c1cc(O)cc(O)c1)c1ccccc1
Compound: trans-stilbene-4,4'-diol
SMILES: Oc1ccc(cc1)\C=C\c1ccc(O)cc1
Compound: cis-stilbene-4,4'-diol
SMILES: Oc1ccc(cc1)\C=C/c1ccc(O)cc1
Compound: chloromethane
SMILES: [H]C([H])([H])Cl
Compound: 1,1,1-trichloroethane
SMILES: CC(Cl)(Cl)Cl
Compound: 1,1,2-trichloroethane
SMILES: ClCC(Cl)Cl
Compound: chloraminophenamide
SMILES: Nc1cc(Cl)c(cc1S(N)(=O)=O)S(N)(=O)=O
Compound: dotriacontane
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Compound: octadec-9-enoic acid
SMILES: [H]C(CCCCCCCC)=C([H])CCCCCCCC(O)=O
Compound: octadec-6-enoic acid
SMILES: [H]C(CCCCCCCCCCC)=C([H])CCCCC(O)=O
Compound: vaccenic acid
SMILES: [H]C(CCCCCC)=C([H])CCCCCCCCCC(O)=O
Compound: octadeca-9,11-dienoic acid
SMILES: [H]C(CCCCCCCC(O)=O)=CC([H])=CCCCCCC
Compound: 1,1,2,2-tetrachloroethane
SMILES: ClC(Cl)C(Cl)Cl
Compound: 4,4'-dihydroxy-alpha-methylstilbene
SMILES: [H]C(c1ccc(O)cc1)=C(C)c1ccc(O)cc1
Compound: icosa-5,8,11,13-tetraenoic acid
SMILES: [H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CC([H])=CCCCCCC
Compound: (5Z,9E,14Z)-icosa-5,9,14-trienoic acid
SMILES: CCCCC\C=C/CCC\C=C\CC\C=C/CCCC(O)=O
Compound: icosa-7,9,11,14-tetraenoic acid
SMILES: [H]C(CC=C([H])C=C([H])C=C([H])CCCCCC(O)=O)=CCCCCC
Compound: icosa-5,8,10,14-tetraenoic acid
SMILES: [H]C(CCC=C([H])C=C([H])CC=C([H])CCCC(O)=O)=CCCCCC
Compound: icosa-6,8,11,14-tetraenoic acid
SMILES: [H]C(CC=C([H])CC=C([H])C=C([H])CCCCC(O)=O)=CCCCCC
Compound: icosa-5,9,11,14-tetraenoic acid
SMILES: [H]C(CCCC(O)=O)=CCCC([H])=CC([H])=CCC([H])=CCCCCC
Compound: icosa-6,8,10,14-tetraenoic acid
SMILES: [H]C(CCC=C([H])C=C([H])C=C([H])CCCCC(O)=O)=CCCCCC
Compound: arsanilate(1-)
SMILES: Nc1ccc(cc1)[As](O)([O-])=O
Compound: sodium arsanilate
SMILES: [Na+].Nc1ccc(cc1)[As](O)([O-])=O
Compound: chloramphenicol palmitate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O
Compound: crinan
SMILES: [H][C@@]12CCCC[C@]11CC[N@]2Cc2cc3OCOc3cc12
Compound: daphnane
SMILES: [H][C@]12[C@H](CC[C@@]3(C)[C@@H]4CC[C@@]5(CCC[C@@]5([H])[C@]13CCC)N2C4)C(C)C
Compound: Chloramphenicol succinate
SMILES: C1([C@H]([C@](NC(C(Cl)Cl)=O)(COC(=O)CCC(O)=O)[H])O)=CC=C([N+](=O)[O-])C=C1
Compound: 3,4-dihydroxybenzoic acid
SMILES: C(=O)(C1=CC(=C(C=C1)O)O)O
Compound: taxane
SMILES: [H][C@]12CC[C@@H](C)[C@]([H])(CC[C@]3(C)CCC[C@@H](C)[C@@]3([H])C1)C2(C)C
Compound: (S)-halothane
SMILES: FC(F)(F)[C@@H](Cl)Br
Compound: cyclo-trialuminium
SMILES: [Al]1[Al]=[Al]1
Compound: cyclo-trialuminide(1-)
SMILES: [Al]1=[Al-]=[Al]1
Compound: cyclo-trialuminium(1+)
SMILES: [Al+]1[Al]=[Al]1
Compound: prostaglandin F3alpha
SMILES: CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Compound: L-topaquinone
SMILES: N[C@@H](CC1=CC(=O)C(O)=CC1=O)C(O)=O
Compound: topaquinone
SMILES: NC(CC1=CC(=O)C(O)=CC1=O)C(O)=O
Compound: Chlorbromuron
SMILES: CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
Compound: kopsan
SMILES: [H][C@]12N3CCC[C@]11CC[C@]45Nc6ccccc6[C@]24C(C[C@@H]5C1)C3
Compound: 4-coumaric acid
SMILES: [H]C(=Cc1ccc(O)cc1)C(O)=O
Compound: cyclohexanecarboxylic acid
SMILES: OC(=O)C1CCCCC1
Compound: neoflavan
SMILES: C1CC(c2ccccc2)c2ccccc2O1
Compound: (S)-isoflavan
SMILES: C1Oc2ccccc2C[C@H]1c1ccccc1
Compound: (R)-isoflavan
SMILES: C1Oc2ccccc2C[C@@H]1c1ccccc1
Compound: (2R)-flavan
SMILES: C1Cc2ccccc2O[C@H]1c1ccccc1
Compound: (2S)-flavan
SMILES: C1Cc2ccccc2O[C@@H]1c1ccccc1
Compound: 1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid
SMILES: OC1C=CC=CC1(O)C(O)=O
Compound: (2R)-flavanone
SMILES: O=C1C[C@@H](Oc2ccccc12)c1ccccc1
Compound: 2-naphthoic acid
SMILES: OC(=O)c1ccc2ccccc2c1
Compound: 2-naphthoate
SMILES: [O-]C(=O)c1ccc2ccccc2c1
Compound: 1-hydroxy-2-naphthoic acid
SMILES: OC(=O)c1ccc2ccccc2c1O
Compound: chlordiazepoxide
SMILES: CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1
Compound: pipecolate
SMILES: [O-]C(=O)C1CCCCN1
Compound: 3-hydroxy-2-phenylchromenylium
SMILES: Oc1cc2ccccc2[o+]c1-c1ccccc1
Compound: chromenylium
SMILES: c1ccc2[o+]cccc2c1
Compound: 1H-isochromene
SMILES: C1OC=Cc2ccccc12
Compound: 3H-isochromene
SMILES: C1OC=c2ccccc2=C1
Compound: isochromenylium
SMILES: c1ccc2c[o+]ccc2c1
Compound: chlordiazepoxide hydrochloride
SMILES: Cl.CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1
Compound: flavylium
SMILES: c1ccc(cc1)-c1ccc2ccccc2[o+]1
Compound: pelargonidin 3-O-beta-D-glucoside chloride
SMILES: [Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (+)-quinic acid
SMILES: O[C@H]1C[C@@](O)(C[C@H](O)[C@H]1O)C(O)=O
Compound: cyclopropanecarboxylate
SMILES: [O-]C(=O)C1CC1
Compound: chlorflavonin
SMILES: COc1cc(O)c2c(oc(-c3cccc(Cl)c3O)c(OC)c2=O)c1OC
Compound: glutaconate(2-)
SMILES: [H]C(CC([O-])=O)=CC([O-])=O
Compound: chlorhexidine
SMILES: Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1
Compound: miboplatin
SMILES: [H][N]1([H])C[C@@]2([H])CCC[N]2([H])[Pt]11OC(=O)C2(CCC2)C(=O)O1
Compound: ferriheme b
SMILES: C1=2N3C(C=C4N5=C(C=C6N7C(=CC8=N(C(=C1)C(=C8CCC(O)=O)C)[Fe+]573)C(=C6C)CCC(O)=O)C(=C4C)C=C)=C(C2C)C=C
Compound: 4-hydroxy-2-oxoglutarate(1-)
SMILES: [H+].OC(CC(=O)C([O-])=O)C([O-])=O
Compound: 2-hydroxyglutarate(1-)
SMILES: [H+].OC(CCC([O-])=O)C([O-])=O
Compound: 2-heptenoic acid
SMILES: [H]C(CCCC)=CC(O)=O
Compound: 2,6-dimethyl-5-methylenehept-2-enoic acid
SMILES: [H]C(CC(=C)C(C)C)=C(C)C(O)=O
Compound: muconate
SMILES: [H]C(C=C([H])C([O-])=O)=CC([O-])=O
Compound: protoporphyrinate
SMILES: Cc1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O
Compound: protoporphyrin monomethyl ester
SMILES: COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)c(C)c4C=C)c(C)c3C=C
Compound: hematin
SMILES: CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe]3(O)(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2
Compound: hematoporphyrin
SMILES: CC(O)c1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3C(C)O
Compound: ferroheme a
SMILES: C1=2N3C(C=C4N5=C(C=C6N7C(=CC8=N(C(=C1)C(=C8CCC(O)=O)C([H])=O)[Fe]735)C(=C6C)CCC(O)=O)C(=C4C)C=C)=C(C2C)[C@H](CC/C=C(\C)/CC/C=C(/CCC=C(C)C)\C)O
Compound: pimelate(2-)
SMILES: [O-]C(=O)CCCCCC([O-])=O
Compound: dipicolinate(2-)
SMILES: [O-]C(=O)c1cccc(n1)C([O-])=O
Compound: cytoporphyrin
SMILES: [H]C(=O)c1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(C)c4C=C)c(C)c3CCC(O)=O
Compound: cytoporphyrinate
SMILES: [H]C(=O)c1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(C)c4C=C)c(C)c3CCC(O)=O
Compound: butenedioate
SMILES: [H]C(=C([H])C([O-])=O)C([O-])=O
Compound: ferriheme a
SMILES: C1=2N3C(C=C4N5=C(C=C6N7C(=CC8=N(C(=C1)C(=C8CCC(O)=O)C([H])=O)[Fe+]735)C(=C6C)CCC(O)=O)C(=C4C)C=C)=C(C2C)[C@H](CC/C=C(\C)/CC/C=C(/CCC=C(C)C)\C)O
Compound: hetisan
SMILES: [H][C@@]12C[C@@]34CC(=C)[C@H]5CC3C3N1C[C@]1(C)CCC[C@@]3([C@]4([H])C5)[C@]21[H]
Compound: ergotaman
SMILES: [H][C@@]1(CN2CCN3CCC[C@@]3([H])[C@]2([H])O1)NC[C@H]1CN(C)[C@]2([H])Cc3c[nH]c4cccc(C2=C1)c34
Compound: spirosolane
SMILES: [H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C1(CCC(C)CN1)O2
Compound: chlormezanone
SMILES: CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O
Compound: hepoxilin A3
SMILES: [H][C@@]1(C\C=C/CCCCC)O[C@@]1([H])\C=C\C(O)C\C=C/CCCC(O)=O
Compound: 2-hexenedioic acid
SMILES: [H]C(CCC(O)=O)=CC(O)=O
Compound: tomatidane
SMILES: [H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@]1(CC[C@H](C)CN1)O2
Compound: chlornitrofen
SMILES: C=1(C(=CC(Cl)=CC1Cl)Cl)OC=2C=CC(=CC2)[N+]([O-])=O
Compound: all-cis-icosa-5,8,14-trienoic acid
SMILES: CCCCC\C=C/CCCC\C=C/C\C=C/CCCC(O)=O
Compound: trioxilin A3
SMILES: CCCCC\C=C/C[C@H](O)[C@H](O)\C=C\C(O)C\C=C/CCCC(O)=O
Compound: 12-hydroxylaurate
SMILES: OCCCCCCCCCCCC([O-])=O
Compound: 3-hydroxylauric acid
SMILES: CCCCCCCCCC(O)CC(O)=O
Compound: shikimate
SMILES: O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C([O-])=O
Compound: (S)-3-hydroxylauric acid
SMILES: CCCCCCCCC[C@H](O)CC(O)=O
Compound: 2-hydroxydodecanoic acid
SMILES: C(CCCCCCCC(C(=O)O)O)CC
Compound: (R)-2-hydroxylauric acid
SMILES: CCCCCCCCCC[C@@H](O)C(O)=O
Compound: (S)-2-hydroxylauric acid
SMILES: CCCCCCCCCC[C@H](O)C(O)=O
Compound: 4-hydroxylauric acid
SMILES: CCCCCCCCC(O)CCC(O)=O
Compound: (S)-4-hydroxylauric acid
SMILES: CCCCCCCC[C@H](O)CCC(O)=O
Compound: (R)-4-hydroxylauric acid
SMILES: CCCCCCCC[C@@H](O)CCC(O)=O
Compound: beta-cellobiose
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: beta-lactose
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: alpha-lactose
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: lipoxin C4
SMILES: CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O
Compound: lipoxin D4
SMILES: CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O
Compound: lipoxin E4
SMILES: CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O
Compound: alpha-mannobiose
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: beta-D-galactopyranosyl-(1->4)-D-galactopyranose
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: beta-D-Galp-(1->4)-alpha-D-Galp
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: allolactose
SMILES: OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: beta-allolactose
SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: alpha-allolactose
SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: icosa-5,7,11,14-tetraenoic acid
SMILES: [H]C(CCC=C([H])C=C([H])CCCC(O)=O)=CCC([H])=CCCCCC
Compound: chenodeoxycholate
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O
Compound: cholanic acid
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
Compound: 5beta-cholanic acid
SMILES: [H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC(O)=O
Compound: 5alpha-cholanic acid
SMILES: [H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC(O)=O
Compound: Chlorochrymorin
SMILES: C[C@H](O)[C@@H]1C[C@@H]2[C@H](OC(=O)C2=C)[C@@H]2[C@@]11O[C@@H]1[C@@H](Cl)[C@]2(C)O
Compound: 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O
Compound: 3,4-dihydroxybenzoate
SMILES: C(=O)(C1=CC(=C(C=C1)O)O)[O-]
Compound: 3-(4-hydroxyphenyl)pyruvate
SMILES: Oc1ccc(CC(=O)C([O-])=O)cc1
Compound: glycochenodeoxycholate
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O
Compound: isocrotonic acid
SMILES: [H]\C(C)=C\C(O)=O
Compound: isocrotonate
SMILES: [H]\C(C)=C\C([O-])=O
Compound: taurocholate
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O
Compound: but-2-enoate
SMILES: [H]C(C)=CC([O-])=O
Compound: taurolithocholic acid
SMILES: C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: taurodeoxycholate
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
Compound: hydrogenmolybdate
SMILES: [H]O[Mo]([O-])(=O)=O
Compound: molybdate
SMILES: [O-][Mo]([O-])(=O)=O
Compound: dimolybdic acid
SMILES: [H]O[Mo](=O)(=O)O[Mo](=O)(=O)O[H]
Compound: hydrogen dimolybdate
SMILES: [H]O[Mo](=O)(=O)O[Mo]([O-])(=O)=O
Compound: dimolybdate(2-)
SMILES: [O-][Mo](=O)(=O)O[Mo]([O-])(=O)=O
Compound: Chlorohyssopifolin A
SMILES: C[C@@](O)(CCl)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H](O)[C@](O)(CCl)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12
Compound: hydrogentungstate
SMILES: [H]O[W]([O-])(=O)=O
Compound: tungstic acid
SMILES: [H]O[W](=O)(=O)O[H]
Compound: sodium glycocholate
SMILES: [Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O
Compound: glycochenodeoxycholic acid
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O
Compound: sodium taurocholate
SMILES: [Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O
Compound: chloroneb
SMILES: COc1cc(Cl)c(OC)cc1Cl
Compound: caffeic acid
SMILES: OC(=O)C=Cc1ccc(O)c(O)c1
Compound: lycorenan
SMILES: [H][C@@]12CC=C3CCN[C@@]3([H])[C@]1([H])c1ccccc1CO2
Compound: lythran
SMILES: [H][C@]12C[C@]3([H])CCCCN3[C@@]([H])(C1)c1ccccc1-c1cccc(\C=C/CO2)c1
Compound: lythranidine
SMILES: [H][C@@]12CCC[C@]([H])(C[C@@H](O)CCc3ccc(OC)c(c3)-c3cc(CC[C@H](O)C1)ccc3O)N2
Compound: nupharidine
SMILES: [H][C@@]12CC[C@H](C)C[N@+]1([O-])[C@@H](CC[C@H]2C)c1ccoc1
Compound: ormosanine
SMILES: [H][C@@]12CCCN[C@@]1([H])[C@]1(CN3CCCC[C@]3([H])[C@@]([H])(C2)C1)[C@@]1([H])CCCCN1
Compound: hydrogentellurate
SMILES: [H]O[Te]([O-])(=O)=O
Compound: orthotellurate(5-)
SMILES: [H]O[Te]([O-])([O-])([O-])([O-])[O-]
Compound: Chlorophorin
SMILES: CC(C)=CCC\C(C)=C\Cc1c(O)cc(\C=C\c2ccc(O)cc2O)cc1O
Compound: orthotellurate(4-)
SMILES: [H]O[Te]([O-])([O-])([O-])([O-])O[H]
Compound: orthotellurate(3-)
SMILES: [H]O[Te]([O-])([O-])([O-])(O[H])O[H]
Compound: orthotellurate(2-)
SMILES: [H]O[Te]([O-])([O-])(O[H])(O[H])O[H]
Compound: orthotellurate(1-)
SMILES: [H]O[Te]([O-])(O[H])(O[H])(O[H])O[H]
Compound: 1-naphthoate
SMILES: [O-]C(=O)c1cccc2ccccc12
Compound: ferroheme o
SMILES: C1=2N3C(C=C4N5=C(C=C6N7C(=CC8=N(C(=C1)C(=C8CCC(O)=O)C)[Fe]735)C(=C6C)CCC(O)=O)C(=C4C)C=C)=C(C2C)[C@H](CC/C=C(\C)/CC/C=C(/CCC=C(C)C)\C)O
Compound: icosa-5,8,12,14-tetraenoic acid
SMILES: [H]C(CCCC(O)=O)=CCC([H])=CCCC([H])=CC([H])=CCCCCC
Compound: chlorin
SMILES: C1Cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3
Compound: bacteriochlorin
SMILES: C1Cc2cc3ccc(cc4CCc(cc5ccc(cc1n2)[nH]5)n4)[nH]3
Compound: bilane
SMILES: C(c1ccc[nH]1)c1ccc(Cc2ccc(Cc3ccc[nH]3)[nH]2)[nH]1
Compound: icosa-5,8,11,14-tetraenoic acid
SMILES: [H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CCC([H])=CCCCCC
Compound: sarpagan
SMILES: C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@H]3C
Compound: dipyrrin
SMILES: C1=CC(=Cc2ccc[nH]2)N=C1
Compound: dipyrromethane
SMILES: C(c1ccc[nH]1)c1ccc[nH]1
Compound: tripyrrin
SMILES: C1=CC(=Cc2ccc(C=C3C=CC=N3)[nH]2)N=C1
Compound: 6alpha,20xi-murideoxycholic acid
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)CCC(O)=O
Compound: oxyacanthan
SMILES: [H][C@]12Cc3cccc(Oc4ccc(C[C@]5([H])NCCc6cccc(Oc7ccc(CCN1)c2c7)c56)cc4)c3
Compound: samandarine
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C[C@@H](O)C[C@@]34[H])[C@@]1(C)[C@@H]1CN[C@H](C2)O1
Compound: rheadan
SMILES: [H][C@]12NCCc3ccccc3[C@@]1([H])OCc1ccccc21