MonarchInit/C3PO huggingface dataset:
Compound: dimenhydrinate
SMILES: Cn1c2nc(Cl)[n-]c2c(=O)n(C)c1=O.C[NH+](C)CCOC(c1ccccc1)c1ccccc1
Compound: Dimethamine
SMILES: CN1C[C@H]2C[C@H](C1)C1=C(CCC(=O)N1C2)c1ccc2[C@H]3C[C@@H](CN(C)C3)Cn2c1=O
Compound: docosane
SMILES: CCCCCCCCCCCCCCCCCCCCCC
Compound: 2,4,6-trinitrotoluene
SMILES: Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Compound: Dimethisterone
SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: N-[4-(D-prolinosulfonyl)benzoyl]-L-glutamic acid
SMILES: C(C(O)=O)C[C@@H](C(=O)O)NC(C1=CC=C(C=C1)S(N2CCC[C@@H]2C(=O)O)(=O)=O)=O
Compound: Dimethyl citraconate
SMILES: COC(=O)\C=C(/C)C(=O)OC
Compound: 4H-1,2,4-triazole
SMILES: c1nnc[nH]1
Compound: fluconazole
SMILES: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
Compound: 6-[(4-aminobenzyl)amino]-2,3,4,5-tetrahydropyridinium
SMILES: Nc1ccc(CNC2=[NH+]CCCC2)cc1
Compound: Dimethyl phthalate
SMILES: COC(=O)c1ccccc1C(=O)OC
Compound: Htris
SMILES: [NH3+]C(CO)(CO)CO
Compound: (S,S)-trans-1-isopropyl-2,3,3,5-tetramethyl-6-succinylindane
SMILES: CC(C)[C@H]1[C@H](C)C(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O
Compound: 1H-benzimidazole-2-carboxylic acid
SMILES: OC(=O)c1nc2ccccc2[nH]1
Compound: UDP-N-acetyl-alpha-muramoyl-L-alanyl-D-glutamic acid
SMILES: C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](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]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O
Compound: (1S)-1-amino-2-(1H-indol-3-yl)ethanol
SMILES: N[C@@H](O)Cc1c[nH]c2ccccc12
Compound: picric acid
SMILES: Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Compound: N-(trans-4'-nitro-4-stilbenyl)-N-methyl-5-aminopentanoic acid
SMILES: CN(CCCCC(O)=O)c1ccc(cc1)\C=C\c1ccc(cc1)[N+]([O-])=O
Compound: 4-acetamidobenzoic acid
SMILES: CC(=O)Nc1ccc(cc1)C(O)=O
Compound: paracetamol
SMILES: CC(=O)NC1=CC=C(O)C=C1
Compound: undecanal
SMILES: CCCCCCCCCCC=O
Compound: L-tyrosinal
SMILES: O=C[C@@H](N)CC=1C=CC(=CC1)O
Compound: Dimethylenetriurea
SMILES: NC(=O)NCNC(=O)NCNC(N)=O
Compound: O(4')-sulfo-L-tyrosine
SMILES: O=C(O)[C@@H](N)CC=1C=CC(=CC1)OS(O)(=O)=O
Compound: UDP-alpha-D-glucose
SMILES: OC[C@H]1O[C@H](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: (carboxymethyl)(dimethyl)sulfonium
SMILES: C[S+](C)CC(O)=O
Compound: ubiquinone-1
SMILES: COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O
Compound: U100313
SMILES: CC[C@H](Cc1ccccc1)c1cc(O)c([C@@H](C2C=C2)c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)c(=O)o1
Compound: coenzyme Q10
SMILES: COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
Compound: 5,6-diaminouracil
SMILES: C1(C(=C(NC(N1)=O)N)N)=O
Compound: N-phenylthiourea
SMILES: NC(=S)Nc1ccccc1
Compound: cyclo-tetravanadate(4-)
SMILES: [O-][V]1(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O1
Compound: (Z)-octadec-11-enyl acetate
SMILES: CCCCCC\C=C/CCCCCCCCCCOC(C)=O
Compound: Dioscorine
SMILES: CN1C[C@H]2CC[C@@H]1C[C@@]21CC(C)=CC(=O)O1
Compound: beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O
Compound: diosgenin
SMILES: [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2
Compound: vardenafil
SMILES: CCCc1nc(C)c2n1[nH]c(nc2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1
Compound: diosmetin
SMILES: COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
Compound: diosmin
SMILES: COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1
Compound: 8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide
SMILES: NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1
Compound: diosphenol
SMILES: CC(C)C1CCC(C)=C(O)C1=O
Compound: 2'-deoxyuridine 3'-monophosphate
SMILES: OC[C@H]1O[C@H](C[C@@H]1OP(O)(O)=O)N1C=CC(=O)NC1=O
Compound: trimethyl phosphate
SMILES: COP(=O)(OC)OC
Compound: Diospyrin
SMILES: Cc1cc(O)c2C(=O)C=C(C(=O)c2c1)c1c(C)cc2C(=O)C=CC(=O)c2c1O
Compound: ubiquinone-5
SMILES: COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
Compound: 5-fluorouracil
SMILES: Fc1c[nH]c(=O)[nH]c1=O
Compound: diphenhydramine
SMILES: CN(C)CCOC(c1ccccc1)c1ccccc1
Compound: diphenhydramine hydrochloride
SMILES: [Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccccc1
Compound: uracil-6-ylacetic acid
SMILES: OC(=O)Cc1cc(=O)[nH]c(=O)[nH]1
Compound: ubiquinone-2
SMILES: COC1=C(OC)C(=O)C(C\C=C(/C)CCC=C(C)C)=C(C)C1=O
Compound: diphenidol
SMILES: OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
Compound: diphenoxylate
SMILES: CCOC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1
Compound: UTP(4-)
SMILES: O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: diphenylamine
SMILES: N(c1ccccc1)c1ccccc1
Compound: tetravanadate(6-)
SMILES: [O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O
Compound: Diphenylcarbazide
SMILES: O=C(NNc1ccccc1)NNc1ccccc1
Compound: N-s-butyl-N-[(2R,3S)-3-({[(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl]-4-(hydroxymethyl)benzenesulfonamide
SMILES: [H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1
Compound: (R)-2-hydroxy-3-methylbutyric acid
SMILES: O=C(O)[C@H](O)C(C)C
Compound: virginiamycin S1
SMILES: CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1
Compound: (S,S,S)-alpha-tocopherol
SMILES: CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
Compound: beta-D-xylofuranose
SMILES: [C@H]1(O)[C@H](O)[C@@H](O)[C@H](O1)CO
Compound: vanadate(3-)
SMILES: [O-][V]([O-])([O-])=O
Compound: ubiquinone-7
SMILES: COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
Compound: (TBPY-5)-pentaoxotungstate(4-)
SMILES: [O-][W]([O-])([O-])([O-])=O
Compound: Diphyllin
SMILES: COc1cc2c(O)c3COC(=O)c3c(-c3ccc4OCOc4c3)c2cc1OC
Compound: dipivefrin
SMILES: CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
Compound: dipivefrin hydrochloride
SMILES: Cl.CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
Compound: methyl vanillate
SMILES: COC(=O)c1ccc(O)c(OC)c1
Compound: hop-22(29)-ene
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)=C
Compound: (3R,5R)-5-amino-3-methyl-D-proline
SMILES: C[C@@H]1C[C@H](N)N[C@H]1C(O)=O
Compound: Diprenorphine
SMILES: CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Compound: tungstate
SMILES: [O-][W]([O-])(=O)=O
Compound: 9-beta-D-xylofuranosyladenine
SMILES: [C@@H]1(O[C@H]([C@@H]([C@H]1O)O)N2C=3C(=C(N=CN3)N)N=C2)CO
Compound: Dipterocarpol
SMILES: CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C
Compound: ganciclovir
SMILES: Nc1nc2n(COC(CO)CO)cnc2c(=O)[nH]1
Compound: dipyridamole
SMILES: OCCN(CCO)c1nc(N2CCCCC2)c2nc(nc(N3CCCCC3)c2n1)N(CCO)CCO
Compound: 3-fluoro-L-tyrosine
SMILES: N[C@@H](Cc1ccc(O)c(F)c1)C(O)=O
Compound: zardaverine
SMILES: COc1cc(ccc1OC(F)F)-c1ccc(=O)[nH]n1
Compound: decaethylene glycol
SMILES: OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
Compound: 3-fluoro-5-morpholin-4-yl-N-[1-(2-pyridin-4-ylethyl)-1H-indol-6-yl]benzamide
SMILES: C(=O)(C1=CC(=CC(=C1)N2CCOCC2)F)NC3=CC=4N(C=CC4C=C3)CCC=5C=CN=CC5
Compound: zoledronic acid
SMILES: OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O
Compound: Disenecionyl cis-khellactone
SMILES: CC(C)=CC(=O)O[C@H]1[C@@H](OC(=O)C=C(C)C)C(C)(C)Oc2ccc3ccc(=O)oc3c12
Compound: 2'-deoxyzebularine 5'-phosphate
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cccnc1=O
Compound: disopyramide
SMILES: CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
Compound: cis-zeatin
SMILES: C\C(CO)=C\CNc1ncnc2[nH]cnc12
Compound: wybutosine
SMILES: COC(=O)N[C@@H](CCc1c(C)nc2n(C)c3n(cnc3c(=O)n12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)OC
Compound: dextrofloxacin
SMILES: C[C@@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O
Compound: disopyramide phosphate
SMILES: OP(O)(O)=O.CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
Compound: disulfiram
SMILES: S(SC(N(CC)CC)=S)C(N(CC)CC)=S
Compound: 12-deoxyphorbol 20-acetate 13-(2-methylbutanoate)
SMILES: [H][C@@]12C=C(COC(C)=O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(=O)C(C)CC)[C@@]2([H])C1(C)C
Compound: Diterpenoid SP-II
SMILES: C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3)C(O)=O
Compound: phosphorothioic O,O,O-acid
SMILES: OP(O)(O)=S
Compound: phosphorothioic O,O,S-acid
SMILES: OP(O)(S)=O
Compound: adonitoxigenin
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@H](O)C2)C=O
Compound: 2,6-dichloroaniline
SMILES: Nc1c(Cl)cccc1Cl
Compound: clonidine (amino form)
SMILES: Clc1cccc(Cl)c1NC1=NCCN1
Compound: 2,4-dichloroaniline
SMILES: Nc1ccc(Cl)cc1Cl
Compound: 2,3-dichloroaniline
SMILES: Nc1cccc(Cl)c1Cl
Compound: D-galactosaminic acid
SMILES: N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C(O)=O
Compound: D-galactosaminate
SMILES: N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C([O-])=O
Compound: isobutyl nitrite
SMILES: CC(C)CON=O
Compound: D-altronic acid
SMILES: OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O
Compound: D-xyluronic acid
SMILES: [H][C@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)C(O)=O
Compound: myo-inositol 1,3,5-trisphosphate
SMILES: O[C@H]1[C@H](OP(O)(O)=O)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O
Compound: S-(1,2-dichlorovinyl)-L-cysteine
SMILES: [H]C(Cl)=C(Cl)SC[C@H](N)C(O)=O
Compound: S-(trans-1,2-dichlorovinyl)-L-cysteine
SMILES: N[C@@H](CS\C(Cl)=C/Cl)C(O)=O
Compound: S-(cis-1,2-dichlorovinyl)-L-cysteine
SMILES: N[C@@H](CS\C(Cl)=C\Cl)C(O)=O
Compound: ipratropium bromide
SMILES: [Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C
Compound: hydroxypyruvaldehyde
SMILES: [H]C(=O)C(=O)CO
Compound: 1-O-(alpha-D-galactosyl)-N-hexacosanoylphytosphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: L-threosone
SMILES: [H][C@](O)(CO)C(=O)C=O
Compound: valproate semisodium
SMILES: [Na+].CCCC(CCC)C(O)=O.CCCC(CCC)C([O-])=O
Compound: D-arabinosone
SMILES: [H][C@@](O)(CO)[C@@]([H])(O)C(=O)C=O
Compound: 2-keto-D-xylose
SMILES: [H][C@@](O)(CO)[C@]([H])(O)C(=O)C=O
Compound: Divaricoside
SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3[C@H](O)C[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@@H](C)[C@@H]1O
Compound: methyl alpha-D-arabinoside
SMILES: CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
Compound: Divostroside
SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3[C@H](O)C[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@@H](C)[C@H]1O
Compound: reserpic acid
SMILES: [H][C@]12C[C@@H](O)[C@H](OC)[C@@H](C(O)=O)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2
Compound: 2,3-dihydroxy-5-methyl-1,4-benzoquinone
SMILES: CC1=CC(=O)C(O)=C(O)C1=O
Compound: eritoran tetrasodium
SMILES: [Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP([O-])([O-])=O
Compound: (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene
SMILES: CCCCCCCCCC\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Compound: (Z)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene
SMILES: CCCCCCCCCC\C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Compound: trans-octadec-7-ene
SMILES: CCCCCCCCCC\C=C\CCCCCC
Compound: cis-octadec-7-ene
SMILES: CCCCCCCCCC\C=C/CCCCCC
Compound: dobutamine
SMILES: CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
Compound: (-)-geosmin
SMILES: C[C@H]1CCC[C@@]2(C)CCCC[C@]12O
Compound: methyl 6-O-acetyl-beta-D-galactoside
SMILES: CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: (+)-geosmin
SMILES: C[C@@H]1CCC[C@]2(C)CCCC[C@@]12O
Compound: methyl 2-deoxy-alpha-D-glucoside
SMILES: CO[C@H]1C[C@@H](O)[C@H](C)[C@@H](CO)O1
Compound: gypsogenin 3-O-rhamnosylglucosiduronic acid
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)=O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O
Compound: dobutamine hydrochloride
SMILES: [Cl-].CC(CCc1ccc(O)cc1)[NH2+]CCc1ccc(O)c(O)c1
Compound: docetaxel anhydrous
SMILES: [H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
Compound: (1E,4S,5E,7R)-germacra-1(10),5-dien-11-ol
SMILES: C[C@H]1CC\C=C(C)\CC[C@H](\C=C\1)C(C)(C)O
Compound: (S)-oct-1-en-3-ol
SMILES: CCCCC[C@H](O)C=C
Compound: trioxidane
SMILES: [H]OOO[H]
Compound: (25S)-11alpha,20,26-trihydroxyecdysone
SMILES: [H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)CC[C@](C)(O)CO
Compound: sodium docusate
SMILES: C(C(OCC(CCCC)CC)=O)(CC(OCC(CCCC)CC)=O)S(=O)(=O)[O-].[Na+]
Compound: Nutlin-3
SMILES: COc1ccc(c(OC(C)C)c1)C1=N[C@@H]([C@@H](N1C(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Compound: (1S,2S)-DDT-2,3-dihydrodiol
SMILES: O[C@H]1[C@@H](O)C(=CC=C1Cl)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
Compound: DDT-2,3-dihydrodiol
SMILES: OC1C(O)C(=CC=C1Cl)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
Compound: 2,3-dihydroxy-DDT
SMILES: Oc1c(Cl)ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1O
Compound: L-3-aminosuccinimide
SMILES: N[C@H]1CC(=O)NC1=O
Compound: hygrine
SMILES: CN1CCC[C@@H]1CC(C)=O
Compound: quinolizidine
SMILES: C1CCN2CCCCC2C1
Compound: 4-methylquinolizidine
SMILES: CC1CCCC2CCCCN12
Compound: (E)-bis(perfluorobutyl)ethene
SMILES: [H]\C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(\[H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Compound: 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate
SMILES: [H][N+]1(CCO)CCN(CC1)CCS([O-])(=O)=O
Compound: 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
SMILES: OCCN1CCN(CC1)CCS([O-])(=O)=O
Compound: sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
SMILES: [Na+].OCCN1CCN(CC1)CCS([O-])(=O)=O
Compound: N-tris(hydroxymethyl)methylammonioacetate
SMILES: [H][N+]([H])(CC([O-])=O)C(CO)(CO)CO
Compound: dodecanedioic acid
SMILES: OC(=O)CCCCCCCCCCC(O)=O
Compound: (E,E,E)-geranylgeraniol
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO
Compound: tat-BP
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1[C@H]2CO[C@H](O2)[C@H](NC(C)=O)[C@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O)=O
Compound: 1beta-methylcarbapenem
SMILES: [H][C@@]12CC(=O)N1C=C[C@@H]2C
Compound: carbapenem
SMILES: [H][C@]12CC=CN1C(=O)C2
Compound: heptacosaethylene glycol
SMILES: OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
Compound: pentafluorobenzoic acid
SMILES: C=1(C(=C(C(=C(C1F)F)F)F)F)C(=O)O
Compound: tetratriacontaethylene glycol
SMILES: OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
Compound: ethanethioic O-acid
SMILES: CC(O)=S
Compound: undecaethylene glycol
SMILES: OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
Compound: dofetilide
SMILES: CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
Compound: 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one
SMILES: Oc1nc(O)c2[nH]c(=O)[nH]c2n1
Compound: 9H-purine-2,6,8-triol
SMILES: Oc1nc(O)c2nc(O)[nH]c2n1
Compound: norreticuline
SMILES: COc1ccc(CC2NCCc3cc(OC)c(O)cc23)cc1O
Compound: 7H-purine-2,6,8-triol
SMILES: Oc1nc(O)c2[nH]c(O)nc2n1
Compound: dolasetron
SMILES: O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12
Compound: 2,6,8-trihydroxypurin-7-ide
SMILES: Oc1nc(O)c2[n-]c(O)nc2n1
Compound: 6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate
SMILES: [O-]c1nc2[nH]c(=O)[nH]c2c(=O)[nH]1
Compound: 2,8-dihydroxy-1H-purin-6-olate
SMILES: Oc1nc2nc(O)[nH]c([O-])c2n1
Compound: 1H-purine-2,6,8-triol
SMILES: Oc1nc2nc(O)[nH]c(O)c2n1
Compound: 2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate
SMILES: [O-]c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
Compound: 6-oxo-6,7-dihydro-1H-purine-2,8-diolate
SMILES: [O-]c1nc2nc([O-])[nH]c(=O)c2[nH]1
Compound: 2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide
SMILES: O=c1[nH]c2[nH]c(=O)[n-]c(=O)c2[n-]1
Compound: quinolinate(1-)
SMILES: [H+].[O-]C(=O)c1cccnc1C([O-])=O
Compound: dolasetron methanesulfonate
SMILES: S(C)(O)(=O)=O.O(C1CC2N3C(CC(C2)C(C3)=O)C1)C(C=4C=5C(NC4)=CC=CC5)=O
Compound: 3-carboxypyridine-2-carboxylate
SMILES: OC(=O)c1cccnc1C([O-])=O
Compound: 2-carboxypyridine-3-carboxylate
SMILES: OC(=O)c1ncccc1C([O-])=O
Compound: dipicolinate(1-)
SMILES: OC(=O)c1cccc(n1)C([O-])=O
Compound: dipicolinic acid
SMILES: OC(=O)c1cccc(n1)C(O)=O
Compound: lutidinate(2-)
SMILES: [O-]C(=O)C1=CC(=NC=C1)C([O-])=O
Compound: 2-carboxypyridine-4-carboxylate
SMILES: OC(=O)C1=NC=CC(=C1)C([O-])=O
Compound: sarcosinium
SMILES: [H][N+]([H])(C)CC(O)=O
Compound: 4-carboxypyridine-2-carboxylate
SMILES: OC(=O)C1=CC(=NC=C1)C([O-])=O
Compound: dolichodial
SMILES: [H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)C(=C)C=O
Compound: 11-cis-retinoic acid
SMILES: CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C\C(C)=C\C(O)=O
Compound: polidocanol
SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
Compound: cinchomeronic acid
SMILES: OC(=O)C1=CC=NC=C1C(O)=O
Compound: cinchomeronate(2-)
SMILES: [O-]C(=O)C1=CC=NC=C1C([O-])=O
Compound: 4-carboxypyridine-3-carboxylate
SMILES: OC(=O)C1=CC=NC=C1C([O-])=O
Compound: 3-carboxypyridine-4-carboxylate
SMILES: OC(=O)C1=CN=CC=C1C([O-])=O
Compound: isocinchomeronic acid
SMILES: OC(=O)C1=CN=C(C=C1)C(O)=O
Compound: isocinchomeronate(2-)
SMILES: [O-]C(=O)C1=CN=C(C=C1)C([O-])=O
Compound: 5-carboxypyridine-2-carboxylate
SMILES: OC(=O)C1=CN=C(C=C1)C([O-])=O
Compound: 6-carboxypyridine-3-carboxylate
SMILES: OC(=O)C1=NC=C(C=C1)C([O-])=O
Compound: dinicotinic acid
SMILES: OC(=O)c1cncc(c1)C(O)=O
Compound: dinicotinate(2-)
SMILES: [O-]C(=O)c1cncc(c1)C([O-])=O
Compound: dinicotinate(1-)
SMILES: OC(=O)c1cncc(c1)C([O-])=O
Compound: formylmethyl
SMILES: [H][C]([H])C([H])=O
Compound: silanediol
SMILES: [H][Si]([H])(O)O
Compound: S-[2,3-bis(palmitoyloxy)propyl]-Cys-Ser-Lys-Lys-Lys-Lys
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O)OC(=O)CCCCCCCCCCCCCCC
Compound: 2-amino-3-methyl-3,9-dihydro-6H-purin-6-one
SMILES: Cn1c(N)nc(=O)c2nc[nH]c12
Compound: 2-imino-3-methyl-1,2,3,9-tetrahydro-6H-purin-6-one
SMILES: Cn1c2[nH]cnc2c(=O)[nH]c1=N
Compound: 2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one
SMILES: Cn1cnc2[nH]c(=N)[nH]c(=O)c12
Compound: 2-amino-7-methyl-7H-purin-6-ol
SMILES: C=12C(=NC(=NC1O)N)N=CN2C
Compound: cholesteryl oleate
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)OC(=O)CCCCCCC\C=C/CCCCCCCC)[C@H](C)CCCC(C)C
Compound: 1'-acetoxychavicol acetate
SMILES: CC(=O)O[C@@H](C=C)c1ccc(OC(C)=O)cc1
Compound: cholesteryl octadec-9-enoate
SMILES: [H]C(CCCCCCCC)=C([H])CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@]([H])(CC[C@@]12[H])[C@H](C)CCCC(C)C
Compound: cholesteryl elaidate
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)OC(=O)CCCCCCC\C=C\CCCCCCCC)[C@H](C)CCCC(C)C
Compound: cholesteryl octadeca-9,12-dienoate
SMILES: [H]C(CCCCC)=C([H])CC([H])=C([H])CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@]([H])(CC[C@@]12[H])[C@H](C)CCCC(C)C
Compound: oxalate(1-)
SMILES: OC(=O)C([O-])=O
Compound: (R)-pantothenic acid
SMILES: CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O
Compound: L-ornithinium(1+)
SMILES: [NH3+]CCC[C@H]([NH3+])C([O-])=O
Compound: ornithinium(1+)
SMILES: [NH3+]CCCC([NH3+])C([O-])=O
Compound: ornithinium(2+)
SMILES: [NH3+]CCCC([NH3+])C(O)=O
Compound: L-ornithinate
SMILES: NCCC[C@H](N)C([O-])=O
Compound: sarcosinate
SMILES: CNCC([O-])=O
Compound: 1,3-dioxane
SMILES: C1COCOC1
Compound: dihydrocapsaicin
SMILES: COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O
Compound: nonivamide
SMILES: CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
Compound: QX-314
SMILES: CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C
Compound: zebularine
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cccnc1=O
Compound: 3-(2,3-dihydroxyphenyl)propanoate
SMILES: Oc1cccc(CCC([O-])=O)c1O
Compound: 3-(2-hydroxyphenyl)propanoate
SMILES: Oc1ccccc1CCC([O-])=O
Compound: vanillylamine
SMILES: COc1cc(CN)ccc1O
Compound: dTMP(-)
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)([O-])=O)O2)c(=O)[nH]c1=O
Compound: phytosphingosine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO
Compound: cis-sphingosine
SMILES: CCCCCCCCCCCCC\C=C/[C@@H](O)[C@@H](N)CO
Compound: 2-aminooctadec-4-ene-1,3-diol
SMILES: [H]C(CCCCCCCCCCCCC)=C([H])C(O)C(N)CO
Compound: (2R,3S)-2-aminooctadec-4-ene-1,3-diol
SMILES: [H]C(CCCCCCCCCCCCC)=C([H])[C@H](O)[C@H](N)CO
Compound: 2-amino-1-hydroxyoctadecan-3-one
SMILES: CCCCCCCCCCCCCCCC(=O)C(N)CO
Compound: L-erythro-sphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@H](O)[C@H](N)CO
Compound: 2-aminooctadecane-1,3-diol
SMILES: CCCCCCCCCCCCCCCC(O)C(N)CO
Compound: phytosphingosine 1-phosphate
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(O)(O)=O
Compound: premnaspirodiene
SMILES: C[C@@H]1CCC=C(C)[C@]11CC[C@H](C1)C(C)=C
Compound: N-acetylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(C)=O
Compound: Dopamine hydrochloride
SMILES: C=1(C=C(C(O)=CC1)O)CCN.Cl
Compound: N-acetylsphingosine 1-phosphate
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(C)=O
Compound: aldehydo-D-arabinose
SMILES: [H]C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
Compound: alpha-L-arabinopyranose
SMILES: O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O
Compound: 4-amino-4-deoxy-L-arabinopyranose
SMILES: N[C@H]1COC(O)[C@H](O)[C@H]1O
Compound: 4-amino-4-deoxy-alpha-L-arabinopyranose
SMILES: N[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O
Compound: 4-amino-4-deoxy-beta-L-arabinopyranose
SMILES: N[C@H]1CO[C@H](O)[C@H](O)[C@H]1O
Compound: D-arabinopyranose
SMILES: O[C@@H]1COC(O)[C@@H](O)[C@@H]1O
Compound: alpha-D-arabinopyranose
SMILES: O[C@@H]1CO[C@H](O)[C@@H](O)[C@@H]1O
Compound: beta-D-arabinopyranose
SMILES: O[C@@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O
Compound: (+)-syringaresinol
SMILES: [H][C@]12CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1cc(OC)c(O)c(OC)c1
Compound: 1'-acetoxyeugenol acetate
SMILES: COc1cc(ccc1OC(C)=O)[C@@H](OC(C)=O)C=C
Compound: Dopaxanthin
SMILES: OC(=O)[C@H](Cc1ccc(O)c(O)c1)\N=C/C=C1C[C@H](NC(=C\1)C(O)=O)C(O)=O
Compound: L-ribofuranose
SMILES: OC[C@@H]1OC(O)[C@@H](O)[C@H]1O
Compound: beta-D-ribose
SMILES: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-ribose
SMILES: OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H]1O
Compound: beta-L-ribose
SMILES: OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O
Compound: D-ribopyranose
SMILES: O[C@@H]1COC(O)[C@H](O)[C@@H]1O
Compound: alpha-D-ribopyranose
SMILES: O[C@@H]1CO[C@H](O)[C@H](O)[C@@H]1O
Compound: Doronine
SMILES: C[C@@H](Cl)[C@@]1(O)C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OC\C2=C\CN(C)CC[C@@H](OC1=O)C2=O
Compound: L-ribopyranose
SMILES: O[C@H]1COC(O)[C@@H](O)[C@H]1O
Compound: alpha-L-ribopyranose
SMILES: O[C@H]1CO[C@@H](O)[C@@H](O)[C@H]1O
Compound: beta-L-ribopyranose
SMILES: O[C@H]1CO[C@H](O)[C@@H](O)[C@H]1O
Compound: D-ribofuranose
SMILES: OC[C@H]1OC(O)[C@H](O)[C@@H]1O
Compound: aldehydo-D-ribose
SMILES: [H]C(=O)[C@H](O)[C@H](O)[C@H](O)CO
Compound: aldehydo-L-ribose
SMILES: [H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)CO
Compound: dorzolamide
SMILES: CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Compound: UDP-4-amino-4-deoxy-beta-L-arabinopyranose
SMILES: N[C@H]1CO[C@H](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]1O
Compound: UDP-4-deoxy-4-formamido-beta-L-arabinopyranose
SMILES: [H]C(=O)N[C@H]1CO[C@H](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]1O
Compound: UDP-beta-L-threo-pentopyranos-4-ulose
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: dorzolamide hydrochloride
SMILES: [Cl-].CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Compound: LL-2,6-diaminopimelate(2-)
SMILES: N[C@@H](CCC[C@H](N)C([O-])=O)C([O-])=O
Compound: 1,4-dioxane
SMILES: C1COCCO1
Compound: [8]annulene
SMILES: C1=C/C=C\C=C/C=C\1
Compound: A,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1)
SMILES: Cc1cc(C)c(c(C)c1)-c1c2ccc(cc2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(-c2c(C)cc(C)cc2C)c2ccc(cc2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2ccccc2)c2ccc1n2
Compound: 4-amino-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)O[C@@H]1OC[C@H](N)[C@H](O)[C@H]1O
Compound: Dothistromin
SMILES: O[C@H]1C[C@]2(O)[C@H](O1)Oc1cc3C(=O)c4c(O)ccc(O)c4C(=O)c3c(O)c21
Compound: 4-chloro-L-phenylalanine
SMILES: C1(C[C@@H](C(=O)O)N)=CC=C(C=C1)Cl
Compound: dibromomethane
SMILES: [H]C([H])(Br)Br
Compound: doxazosin
SMILES: COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1
Compound: 2-chlorophenol
SMILES: Oc1ccccc1Cl
Compound: doxazosin mesylate
SMILES: [H+].CS([O-])(=O)=O.COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1
Compound: lonafarnib
SMILES: C=12CCC=3C=C(C=C(C3[C@H](C1N=CC(=C2)Br)C4CCN(CC4)C(=O)CC5CCN(CC5)C(N)=O)Br)Cl
Compound: doxepin
SMILES: [H]C(CCN(C)C)=C1c2ccccc2COc2ccccc12
Compound: (3-chloro-4-hydroxyphenyl)acetic acid
SMILES: OC(=O)Cc1ccc(O)c(Cl)c1
Compound: Doxepin Hydrochloride
SMILES: Cl.C1OC=2C(\C(\C=3C1=CC=CC3)=C\CCN(C)C)=CC=CC2
Compound: doxercalciferol
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)/C=C/[C@@H](C(C)C)C)[H])[H])C
Compound: 5-bromouridine 5'-monophosphate
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(Br)c(=O)[nH]c1=O
Compound: 5'-chloro-5'-deoxyadenosine
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O
Compound: pentachlorobenzene
SMILES: Clc1cc(Cl)c(Cl)c(Cl)c1Cl
Compound: dracorubin
SMILES: COc1cc2oc3c(C)c(=O)cc4oc(cc(c2c2O[C@@H](CCc12)c1ccccc1)c34)-c1ccccc1
Compound: DAS645
SMILES: C1=C(C(=CC=C1S(=O)(=O)C)C(=O)C2=C(N(N=C2C=3C(=CC(=CC3)Cl)Cl)C(C)(C)C)O)Cl
Compound: Drimenin
SMILES: CC1(C)CCC[C@]2(C)[C@H]3C(=O)OCC3=CC[C@@H]12
Compound: droperidol
SMILES: Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)n1c2ccccc2[nH]c1=O
Compound: imipenem
SMILES: [H]C(=N)NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C(O)=O
Compound: Droserone
SMILES: C12=C(C(C(C)=C(C1=O)O)=O)C=CC=C2O
Compound: N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propylimidazol-5-yl]pyrimidin-2-amine
SMILES: N1=C(N=C(C=C1)C=2N(C(=NC2C3=CC=C(C(=C3)Cl)Cl)C4CCN(CC4)C)CCC)NC5CC5
Compound: Drummondin A
SMILES: CCCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)CCC)c2O)C1=O
Compound: diadenosine 5',5'-diphosphate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: DuP 697
SMILES: CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1
Compound: Dubamine
SMILES: C1Oc2ccc(cc2O1)-c1ccc2ccccc2n1
Compound: (23S)-23,25-dihydroxycalciol
SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)CC(C)(C)O
Compound: arsane
SMILES: [H][As]([H])[H]
Compound: alpha-Kdo-(2->4)-alpha-Kdo
SMILES: [H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO
Compound: Dubinidine
SMILES: COc1c2CC(Oc2nc2ccccc12)C(C)(O)CO
Compound: Dunnione
SMILES: CC1OC2=C(C(=O)C(=O)c3ccccc23)C1(C)C
Compound: dyclonine
SMILES: CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1
Compound: 4-bromophenol
SMILES: C=1C=C(C=CC1O)Br
Compound: 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(4-chlorophenyl)urea
SMILES: C(=O)(NC=1N(N=C(C1)C(C)(C)C)C)NC2=CC=C(C=C2)Cl
Compound: dyclonine hydrochloride
SMILES: [Cl-].CCCCOc1ccc(cc1)C(=O)CC[NH+]1CCCCC1
Compound: 5-bromo-2'-deoxyuridine
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O
Compound: 4-bromoanisole
SMILES: COc1ccc(Br)cc1
Compound: Dynemicin A
SMILES: COC1=C([C@H](C)[C@@]23O[C@@]22[C@H]1C#C\C=C/C#CC3Nc1c2cc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c12)C(O)=O
Compound: cefixime
SMILES: [H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC(O)=O)\c1csc(N)n1)C(O)=O
Compound: dynorphin A
SMILES: CCC(C)[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC=1C=CC=CC1)NC(=O)CNC(=O)CNC(=O)[C@H](N)CC=2C=CC(O)=CC2)C(=O)N[C@H](CCCNC([NH3+])=N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N
Compound: 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILES: N=1NC(=C(C1C(=O)NCC)C2=CC=C(C=C2)OC)C3=CC(=C(C=C3O)O)Cl
Compound: L-6'-bromotryptophan
SMILES: N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(O)=O
Compound: dyphylline
SMILES: Cn1c2ncn(CC(O)CO)c2c(=O)n(C)c1=O
Compound: ouabain
SMILES: [H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: 3-chloro-D-alanine zwitterion
SMILES: [NH3+][C@H](CCl)C([O-])=O
Compound: chlorimuron-ethyl
SMILES: C1=C(N=C(N=C1OC)NC(NS(C2=C(C=CC=C2)C(OCC)=O)(=O)=O)=O)Cl
Compound: E3040
SMILES: C1(=C(CC2=CN=CC=C2)C3=C(C(C)=C1O)SC(NC)=N3)C
Compound: N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide
SMILES: NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12
Compound: alpha-N-dichloroacetyl-p-aminophenylserinol
SMILES: C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)C=CC(=C1)N
Compound: E3040 glucuronide
SMILES: CNC1=NC2=C(C(C)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(C)=C2S1)CC4=CN=CC=C4
Compound: 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate
SMILES: C=1(C(OS(O)(=O)=O)=C(C)C2=C(C1CC3=CN=CC=C3)N=C(S2)NC)C
Compound: alvocidib
SMILES: C=12OC(=CC(C1C(=CC(=C2[C@@H]3[C@@H](CN(CC3)C)O)O)O)=O)C4=C(C=CC=C4)Cl
Compound: ethylenediaminetetraacetic acid
SMILES: OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
Compound: (1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide
SMILES: CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1
Compound: 7-chloro-L-tryptophan
SMILES: N[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O
Compound: N-ethylphenylacetamide
SMILES: CCNC(=O)Cc1ccccc1
Compound: N-acetyl-L-phenylalanyl-4-[difluoro(phosphono)methyl]-L-phenylalaninamide
SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)C(N)=O
Compound: EPTC
SMILES: CCCN(CCC)C(=O)SCC
Compound: diclofenac
SMILES: C1(Cl)=CC=CC(=C1NC2=CC=CC=C2CC(=O)O)Cl
Compound: Eburnamine
SMILES: CC[C@]12CCCN3CCc4c([C@@H]13)n([C@H](O)C2)c1ccccc41
Compound: devancoaminyl vancomycin
SMILES: CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2
Compound: 1,7,8,9,10,10-hexachloro-4-methyl-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione
SMILES: [H][C@]12C(=O)N(C)C(=O)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
Compound: entecavir (anhydrous)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)C1=C
Compound: nystatin A1
SMILES: [H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\CC\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
Compound: Eburnamonine
SMILES: CC[C@@]12CCCN3CCc4c([C@H]13)n(C(=O)C2)c1ccccc41
Compound: dirithromycin
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O
Compound: tri-mu-sulfido-mu3-sulfido-triiron(0)
SMILES: S1[Fe]2S[Fe]3S[Fe]1[S]23
Compound: cefazolin
SMILES: [C@]12(N(C(=C(CS1)CSC3=NN=C(S3)C)C(=O)O)C([C@H]2NC(=O)CN4C=NN=N4)=O)[H]
Compound: Fe(CO)(CN)2
SMILES: [Fe](C#N)(C#N)=C=O
Compound: mu-oxodiiron
SMILES: [Fe]O[Fe]
Compound: (Z)-3',5'-dibromo-2',4,4',6'-tetrahydroxyaurone
SMILES: Oc1cc2O\C(=C/c3cc(Br)c(O)c(Br)c3O)C(=O)c2c(O)c1
Compound: N(2)-carbamimidoyl-N-{2-[4-(3-{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-D-leucinamide
SMILES: CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)-c1ccc(OCc2ccc(o2)C(O)=O)c(Cl)c1Cl
Compound: caspofungin
SMILES: [C@@]12(N(C[C@@H](C1)O)C([C@H]([C@@H](C)O)NC(=O)[C@](C[C@H]([C@@H](NCCN)NC([C@@H]3[C@H](CCN3C([C@H]([C@@H](CCN)O)NC(=O)[C@H]([C@@H]([C@H](C4=CC=C(C=C4)O)O)O)NC2=O)=O)O)=O)O)(NC(CCCCCCCC[C@H](C[C@H](CC)C)C)=O)[H])=O)[H]
Compound: furosemide
SMILES: NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl
Compound: ecgonine
SMILES: [H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(O)=O)N2C
Compound: Echimidine
SMILES: C\C=C(\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12
Compound: echinacoside
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Compound: haloxyfop-P
SMILES: C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(O[C@@H](C(O)=O)C)C=C2
Compound: saracatinib
SMILES: CN1CCN(CCOC2=CC(OC3CCOCC3)=C3C(NC4=C(Cl)C=CC5=C4OCO5)=NC=NC3=C2)CC1
Compound: cis-heme d hydroxychlorin gamma-spirolactone
SMILES: C12=N3C(=CC=4N5C(C=C6N7=C(C=C8N(C(=C1)C(=C8CCC(O)=O)C)[Fe]753)[C@]9([C@@]6(C)O)OC(CC9)=O)=C(C4C)C=C)C(=C2C)C=C
Compound: echinenone
SMILES: CC(\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C
Compound: Echinocystic acid
SMILES: CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Compound: Echinone
SMILES: COc1c(cc(O)c2C(=O)C=CC(=O)c12)[C@H](CC=C(C)C)OC(C)=O
Compound: maleic anhydride
SMILES: O=C1OC(=O)C=C1
Compound: Echinopsine
SMILES: Cn1ccc(=O)c2ccccc12
Compound: N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide
SMILES: [H]C(CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2)=C([H])C1=CC=C(Br)C=C1
Compound: imipramine
SMILES: CN(C)CCCN1c2ccccc2CCc2ccccc12
Compound: Echinorine
SMILES: COc1cc[n+](C)c2ccccc12
Compound: Echitamine
SMILES: COC(=O)C1(CO)[C@H]2C[C@H](O)[C@@]34Nc5ccccc5[C@@]13CC[N@@+]4(C)C\C2=C\C
Compound: (2S,4R)-ketoconazole
SMILES: CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Compound: (-)-echitovenine
SMILES: [C@@]123[C@]4(N(CCC[C@]4(CC(=C1NC5=C2C=CC=C5)C(OC)=O)C(C)OC(=O)C)CC3)[H]
Compound: (2S,4S)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine
SMILES: CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Compound: ecothiopate
SMILES: CCOP(=O)(OCC)SCC[N+](C)(C)C
Compound: licofelone
SMILES: CC1(C)CN2C(CC(O)=O)=C(C(=C2C1)C1=CC=CC=C1)C1=CC=C(Cl)C=C1
Compound: L-glucaric acid
SMILES: O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O
Compound: loracarbef
SMILES: N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1
Compound: mometasone furoate
SMILES: [H][C@@]12C[C@@H](C)[C@](OC(=O)c3ccco3)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Compound: dioxo(sulfanyl)molybdenum
SMILES: [Mo](S)(=O)=O
Compound: EDTA monocalcium diisodium salt
SMILES: [Na+].[Na+].[Ca++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O
Compound: N-acetyl-alpha-D-muramic acid
SMILES: C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O
Compound: ABT-737
SMILES: CN(C)CC[C@H](CSC1=CC=CC=C1)NC1=C(C=C(C=C1)S(=O)(=O)NC(=O)C1=CC=C(C=C1)N1CCN(CC2=CC=CC=C2C2=CC=C(Cl)C=C2)CC1)[N+]([O-])=O
Compound: edrophonium chloride
SMILES: [Cl-].CC[N+](C)(C)c1cccc(O)c1
Compound: purvalanol A
SMILES: CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Compound: bezafibrate
SMILES: CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O
Compound: 4,5,6,7-tetrachloro-2-benzofuran-1(3H)-one
SMILES: Clc1c2COC(=O)c2c(Cl)c(Cl)c1Cl
Compound: piclamilast
SMILES: COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(Cl)cncc1Cl
Compound: eflornithine hydrochloride monohydrate
SMILES: C(CCCN)(C(O)=O)(C(F)F)N.O.Cl
Compound: 8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine
SMILES: C12=C(N=C(N1CCCC#C)CC3=C(C(=C(C(=C3)OC)OC)OC)Cl)C(=NC(=N2)F)N
Compound: GS-8373
SMILES: [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCP(O)(O)=O)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
Compound: Elaeocarpidine
SMILES: C1C[C@H]2N(C1)CC[C@@H]1N2CCc2c1[nH]c1ccccc21
Compound: roflumilast
SMILES: FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl
Compound: Elaeokanine C
SMILES: CCCC(=O)[C@@H]1[C@H]2CCCN2CC[C@@H]1O
Compound: 8-chloro-3-methyl-11-[1-(4-pyridylacetyl)piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
SMILES: Cc1cnc2c(CCc3cc(Cl)ccc3C2=C2CCN(CC2)C(=O)Cc2ccncc2)c1
Compound: elatine
SMILES: [H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@@]11[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1N1C(=O)CC(C)C1=O
Compound: O-(4-trifluoroacetamidobenzylphosphonyl)chloramphenicol
SMILES: C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)CO)OP(CC2=CC=C(C=C2)NC(C(F)(F)F)=O)(=O)O)C=CC(=C1)[N+]([O-])=O
Compound: keto-D-tagatose
SMILES: OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO
Compound: 2,4,6-tribromophenol
SMILES: C=1(C(=C(C=C(C1)Br)Br)O)Br
Compound: Eleganin
SMILES: CC(=O)OC\C=C(\C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2[C@H]2O[C@H]2\C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12
Compound: Elemicin
SMILES: COc1cc(CC=C)cc(OC)c1OC
Compound: vancomycin aglycone
SMILES: CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O)c(Cl)c2
Compound: 5-{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole
SMILES: Cc1cc(CCCCCOc2ccc(cc2Cl)C2=NCCO2)on1
Compound: Elephantopin
SMILES: CC(=C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3(C)O[C@@H]3[C@H]3OC(=O)C(=C)[C@H]13)OC2=O
Compound: NiFe4S4 cluster
SMILES: [Fe][S]1[Fe]2S[Fe]3[S]([Ni])[Fe]1[S]23
Compound: Eleutherin
SMILES: COc1cccc2C(=O)C3=C([C@@H](C)O[C@@H](C)C3)C(=O)c12
Compound: ellagic acid
SMILES: OC1=CC2=C3C(OC(=O)C4=C3C(OC2=O)=C(O)C(O)=C4)=C1O
Compound: ellipticine
SMILES: Cc1c2[nH]c3ccccc3c2c(C)c2cnccc12
Compound: phosphoethanolamine-Kdo2-lipid A
SMILES: [H][C@@]1(O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@@H](CO)OP(O)(=O)OCCN)C(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO
Compound: 1,2-distearoylphosphatidylethanolamine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
Compound: (R)-1,2-distearoylphosphatidylethanolamine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
Compound: (S)-1,2-distearoylphosphatidylethanolamine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
Compound: 1,2-distearoylphosphatidylethanolamine zwitterion
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC
Compound: 1,2-distearoylphosphatidylethanolaminium
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC
Compound: Elymoclavine
SMILES: CN1CC(CO)=C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13
Compound: phytantriol
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(O)CO
Compound: beta-tocopherol
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1
Compound: delta-tocopherol
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1
Compound: embelin
SMILES: CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
Compound: clomipramine
SMILES: CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12
Compound: desipramine
SMILES: CNCCCN1c2ccccc2CCc2ccccc12
Compound: lofepramine
SMILES: CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1
Compound: AMP-PNP
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)NP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: emedastine
SMILES: CCOCCn1c(nc2ccccc12)N1CCCN(C)CC1
Compound: phenylacetaldehyde oxime
SMILES: C1=CC=CC=C1CC=NO
Compound: (E)-phenylacetaldehyde oxime
SMILES: C1=CC=CC=C1C\C=N\O
Compound: dihydrocamalexic acid
SMILES: [H]n1cc(C2=NC(CS2)C(O)=O)c2ccccc12
Compound: (R)-dihydrocamalexic acid
SMILES: [H]n1cc(C2=N[C@@H](CS2)C(O)=O)c2ccccc12
Compound: (S)-dihydrocamalexic acid
SMILES: [H]n1cc(C2=N[C@H](CS2)C(O)=O)c2ccccc12
Compound: epi-progoitrin(1-)
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS([O-])(=O)=O)C[C@@H](C=C)O
Compound: xi-progoitrin(1-)
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS([O-])(=O)=O)CC(C=C)O
Compound: calcitetrol
SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@@H](O)C(C)(C)O
Compound: emetamine
SMILES: [H][C@]1(Cc2nccc3cc(OC)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC
Compound: 5H-dibenzo[b,f]azepine
SMILES: N1C2=C(C=CC=C2)C=CC2=C1C=CC=C2
Compound: (23S)-23,25,26-trihydroxycalciol
SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)CC(C)(O)CO
Compound: 25-hydroxy-24-oxocalciol
SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CCC(=O)C(C)(C)O
Compound: sulforaphane
SMILES: N(=C=S)CCCCS(=O)C
Compound: (R)-sulforaphane
SMILES: N(=C=S)CCCC[S@](=O)C
Compound: (S)-sulforaphane
SMILES: N(=C=S)CCCC[S@@](=O)C
Compound: emetine
SMILES: [H][C@]1(C[C@@]2([H])NCCc3cc(OC)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC
Compound: (1S)-1,25-dihydroxy-24-oxocalciol
SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCC(=O)C(C)(C)O
Compound: (1S)-1,23,25-trihydroxy-24-oxocalciol
SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)C(=O)C(C)(C)O
Compound: gamma-hydroxy-L-arginine
SMILES: N[C@@H](CC(O)CNC(N)=N)C(O)=O
Compound: (4R)-4-hydroxy-L-arginine
SMILES: N[C@@H](C[C@@H](O)CNC(N)=N)C(O)=O
Compound: cefepime
SMILES: [H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O
Compound: N(delta)-hydroxy-L-arginine
SMILES: N[C@@H](CCCN(O)C(N)=N)C(O)=O
Compound: (1S)-1,23-dihydroxy-24,25,26,27-tetranorcalciol
SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCO
Compound: N(5)-[amino(hydroxyimino)methyl]-L-ornithine
SMILES: C(N)(=NO)NCCC[C@H](N)C(=O)O
Compound: (1S)-1-hydroxy-23-oxo-24,25,26,27-tetranorcalciol
SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC=O
Compound: N(5)-[(E)-amino(hydroxyimino)methyl]-L-ornithine
SMILES: N[C@@H](CCCN\C(N)=N\O)C(O)=O
Compound: N(5)-[(Z)-amino(hydroxyimino)methyl]-L-ornithine
SMILES: C(\N)(=N/O)/NCCC[C@H](N)C(=O)O
Compound: (1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol
SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC=C
Compound: N(5)-[(E)-amino(hydroxyimino)methyl]ornithine
SMILES: NC(CCCN\C(N)=N\O)C(O)=O
Compound: N(5)-[amino(hydroxyimino)methyl]ornithine
SMILES: NC(CCCNC(N)=NO)C(O)=O
Compound: N(5)-[(hydroxyamino)(imino)methyl]ornithine
SMILES: NC(CCCNC(=N)NO)C(O)=O
Compound: calcitroic acid
SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)=O
Compound: gamma-hydroxyarginine
SMILES: NC(CC(O)CNC(N)=N)C(O)=O
Compound: Emodin 8-glucoside
SMILES: Cc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3C(=O)c2c1
Compound: S,S-dimethyl-N-phenylsulfoximide
SMILES: CS(C)(=O)=Nc1ccccc1
Compound: methionine sulfoximine
SMILES: CS(=N)(=O)CCC(N)C(O)=O
Compound: (23S,25R)-23,25,26-trihydroxycalciol
SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)C[C@@](C)(O)CO
Compound: levibuprofen
SMILES: CC(C)Cc1ccc(cc1)[C@@H](C)C(O)=O
Compound: calcitriol 26,23-lactone
SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC1CC(C)(O)C(=O)O1
Compound: enalapril
SMILES: CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
Compound: acetonitrile oxide
SMILES: CC#[N+][O-]
Compound: acetonitrile sulfide
SMILES: CC#[N+][S-]
Compound: 1,2-dithiane
SMILES: C1CCSSC1
Compound: 1,3-dithiane
SMILES: C1CSCSC1
Compound: 2-(ethylidyneammonio)propan-2-ide
SMILES: CC#[N+][C-](C)C
Compound: enalapril maleate
SMILES: OC(=O)\C=C/C(O)=O.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
Compound: 2H-phosphole
SMILES: C1C=CC=P1
Compound: 3H-phosphole
SMILES: C1C=CP=C1
Compound: difluoromethane
SMILES: [H]C([H])(F)F
Compound: citronellal
SMILES: [H]C(=O)CC(C)CCC=C(C)C
Compound: 1-piperideine
SMILES: C1CCN=CC1
Compound: 2-piperideine
SMILES: C1CNC=CC1
Compound: enalaprilat (anhydrous)
SMILES: C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
Compound: 3-piperideine
SMILES: C1CC=CCN1
Compound: dioxidofluorate(1-)
SMILES: [O-][F+][O-]
Compound: thioglycolate(2-)
SMILES: [O-]C(=O)C[S-]
Compound: Enalkiren
SMILES: COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Compound: (methylthio)acetic acid
SMILES: CSCC(O)=O
Compound: 2-mercaptopropanoic acid
SMILES: CC(S)C(O)=O
Compound: (S)-2-mercaptopropanoic acid
SMILES: C[C@H](S)C(O)=O
Compound: (R)-2-mercaptopropanoic acid
SMILES: C[C@@H](S)C(O)=O
Compound: tetrabromomethane
SMILES: BrC(Br)(Br)Br
Compound: 5-methyl-2'-deoxycytidine
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N
Compound: encainide
SMILES: COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1C
Compound: methyl prednisolone-16-carboxylate
SMILES: [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC(C(=O)OC)[C@]1(O)C(=O)CO
Compound: prednisolone-16-carboxylic acid
SMILES: [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC(C(O)=O)[C@]1(O)C(=O)CO
Compound: prednisolone-16alpha-carboxylic acid
SMILES: [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(O)=O)[C@]1(O)C(=O)CO
Compound: Encecalin
SMILES: COc1cc2OC(C)(C)C=Cc2cc1C(C)=O
Compound: methyl prednisolone-16alpha-carboxylate
SMILES: [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(=O)OC)[C@]1(O)C(=O)CO
Compound: 4'-O-beta-D-glucosyl-cis-p-coumarate
SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)\C=C/C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 4-O-beta-D-glucosyl-4-coumarate
SMILES: [H]C(=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C([O-])=O
Compound: 4'-deoxy-4'-iododoxorubicin
SMILES: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Compound: 4'-epidoxorubicin
SMILES: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Compound: red chlorophyll catabolite
SMILES: [H]C(=O)c1[nH]c(Cc2[nH]c3\C([C@@H](C(=O)OC)C(=O)c3c2C)=C2/N=C(/C=C3NC(=O)C(C=C)=C\3C)[C@@H](C)[C@@H]2CCC(O)=O)c(CC)c1C
Compound: 1,2,3,4-tetrakis-O-galloyl-alpha-D-glucose
SMILES: OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1
Compound: Encelin
SMILES: C[C@@]12C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]1C(=C)C(=O)C=C2
Compound: 1,3-dimethyladamantane
SMILES: CC12CC3CC(C1)CC(C)(C3)C2
Compound: L-idopyranuronic acid
SMILES: OC1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: 4-maleylacetoacetic acid
SMILES: OC(=O)CC(=O)CC(=O)\C=C/C(O)=O
Compound: coniferyl acetate
SMILES: COc1cc(\C=C\COC(C)=O)ccc1O
Compound: 2-aminopurine
SMILES: Nc1ncc2nc[nH]c2n1
Compound: endosulfan
SMILES: ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl
Compound: S-prenyl-L-cysteine
SMILES: CC(C)=CCSC[C@H](N)C(O)=O
Compound: enflurane
SMILES: FC(F)OC(F)(F)C(F)Cl
Compound: cis-2-coumarate
SMILES: Oc1ccccc1\C=C/C([O-])=O
Compound: methyl 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninate
SMILES: CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)OC
Compound: N,N'-(hexane-1,6-diyl)bis(1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninamide)
SMILES: CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1
Compound: 3-coumaric acid
SMILES: [H]C(=Cc1cccc(O)c1)C(O)=O
Compound: cis-3-coumaric acid
SMILES: OC(=O)\C=C/c1cccc(O)c1
Compound: 3-coumarate
SMILES: [H]C(=Cc1cccc(O)c1)C([O-])=O
Compound: trans-3-coumarate
SMILES: Oc1cccc(\C=C\C([O-])=O)c1
Compound: Enhydrin
SMILES: [C@]12(CCC=C([C@H]([C@@H]([C@]3([C@@]([C@H]1O2)(OC(C3=C)=O)[H])[H])OC([C@]4(C)[C@H](C)O4)=O)OC(=O)C)C(OC)=O)C
Compound: beta-D-glucosyl-(1->4)-D-mannopyranose
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: D-glucopyranosyl-(1->4)-D-mannopyranose
SMILES: OC[C@H]1OC(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-glucosyl-(1->4)-alpha-D-mannose
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-D-glucosyl-(1->4)-D-mannopyranose
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: alpha-D-glucosyl-(1->4)-beta-D-mannose
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-D-glucosyl-(1->4)-alpha-D-mannose
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-D-glucosyl-(1->4)-aldehydo-D-mannose
SMILES: OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C=O
Compound: beta-D-glucosyl-(1->4)-aldehydo-D-mannose
SMILES: OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C=O
Compound: Enicoflavine
SMILES: N\C=C1\C(=O)OCCC1(O)C(C=C)C=O