MonarchInit/C3PO huggingface dataset:
Compound: elemol
SMILES: C1[C@H](C[C@H]([C@@](C1)(C=C)C)C(C)=C)C(O)(C)C
Compound: (4E,6E)-2,6-dimethylocta-2,4,6-triene
SMILES: CC(=C/C=C/C(=C/C)/C)C
Compound: N-carbamoyl-D-phenylglycine
SMILES: NC(N[C@@H](C(O)=O)C1=CC=CC=C1)=O
Compound: (6E)-nerolidol
SMILES: CC(C)=CCC\C(C)=C\CCC(C)(O)C=C
Compound: 3-acetylbenzamide
SMILES: C(=O)(C)C1=CC=CC(=C1)C(=O)N
Compound: (2R)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanoic acid
SMILES: C(=O)(O)[C@H](C)[C@H]1CC=C(CC1)C
Compound: (1R,4R,5R,8S)-8-hydroxy-4,8-dimethyl-2-oxabicyclo[3.3.1]nonan-3-one
SMILES: O1[C@]2([C@](CC[C@@]([C@H](C1=O)C)(C2)[H])(O)C)[H]
Compound: hapten OTAb
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)C2=CC(=C3C(=C2O)C(OC(C3)C)=O)Cl)CCCCCC(=O)O
Compound: 4-(2,4,7-trioxa-bicyclo[4.1.0]heptan-3-yl)phenol
SMILES: C=1C(=CC=C(C1)O)C2OC3C(CO2)O3
Compound: hapten OTAd
SMILES: C1=CC=CC=C1C[C@@H](C(=O)O)NC(=O)C2=CC(=C3C(=C2O)C(OC(C3)CCCCC(=O)O)=O)Cl
Compound: djalonensone
SMILES: C=1C2=C(C(=CC1O)C)C3=C(C(O2)=O)C(=CC(=C3)OC)O
Compound: rhizopycnolide A
SMILES: C1(=CC(=C2C(=C1)C3=C(OC2=O)[C@]4([C@@H](C[C@@]3(O)C)OC)OC([C@@H](C4)O)=O)O)OC
Compound: 2-phenylethyl 1H-indol-3-ylacetate
SMILES: C1=CC=C(C=C1)CCOC(CC2=CNC3=CC=CC=C23)=O
Compound: 6alpha-hydroxygermacra-1(10),4,11(13)-trien-12-oate
SMILES: C\C1=C/CC\C(C)=C\[C@@H](O)[C@@H](CC1)C(=C)C([O-])=O
Compound: metam(1-)
SMILES: CNC(=S)[S-]
Compound: hapten OTAe
SMILES: C1=CC=CC=C1C[C@@H](C(NCCCCCC(O)=O)=O)NC(=O)C2=CC(=C3C(=C2O)C(OC(C3)C)=O)Cl
Compound: 9-deoxy-hymatoxin A
SMILES: [C@@]12([C@@]3(C(=C[C@@H]4[C@@]2([H])[C@](CCC1)(C(O4)=O)C)C[C@](CC3)(CCOS(O)(=O)=O)C)[H])C
Compound: botryosphaerin H
SMILES: C1[C@]2([C@@]3([C@](CC1)(C(O[C@@H]3[C@H]([C@]4(C2=CC(OC4)=O)O)O)=O)C)[H])C
Compound: stemphyperylenol
SMILES: C12=C3C(=CC=C1[C@]4(C5=C([C@@]2([C@H](CC3=O)O)[H])C=CC(=C5C(C[C@@H]4O)=O)O)[H])O
Compound: hapten OTAf
SMILES: C1=CC=CC=C1C[C@@H](C(O)=O)NC(=O)C2=CC(=C3C(=C2O)C(OC(C3)C)=O)Cl
Compound: guignardone N
SMILES: [C@]12(CC[C@@]([C@@]1(CC3=C(O2)[C@@H]4C[C@](C3=O)(CO4)O)[H])([H])[C@@](CO)(O)C)C
Compound: hyalodendriol C
SMILES: C=1(C2=C(C=C(C1Cl)OC)OC(C3=C2C=C(C=C3O)O)=O)C
Compound: palmariol B
SMILES: C=1(C2=C(C=C(C1Cl)O)OC(C3=C2C=C(C=C3O)OC)=O)C
Compound: 4-hydroxymellein
SMILES: OC1C(C)OC(C2=C1C=CC=C2O)=O
Compound: botrallin
SMILES: C1(=C2C(C=C(C1=O)OC)(OC(C3=C2C=C(C=C3O)OC)=O)C)O
Compound: sporothriolide
SMILES: C1([C@]2([C@@](OC1=O)([C@@](OC2=O)([H])CCCCCC)[H])[H])=C
Compound: palmarumycin C8
SMILES: C=12C=3C(C=CC1)=CC=CC3O[C@@]4(O2)C=C(C([C@@]56[C@@]4(C(CC[C@H]5O)=O)O6)=O)Cl
Compound: altenusin
SMILES: CC1=CC(=C(C=C1C=2C=C(C=C(C2C(=O)O)O)OC)O)O
Compound: 5-(undeca-3,5,7-trien-1-yl)furan-2-ol
SMILES: CCCC(=C(C(=C(C(=C(CCC1=CC=C(O1)O)[H])[H])[H])[H])[H])[H]
Compound: 5-(undeca-3,5,7-trien-1-yl)-2-furyl hydrogen carbonate
SMILES: CCCC(=C(C(=C(C(=C(CCC1=CC=C(O1)OC(=O)O)[H])[H])[H])[H])[H])[H]
Compound: 5-hydroxybenzofuran-2-one
SMILES: C=1C=C2C(=CC1O)CC(=O)O2
Compound: dichlorodiaportinolide
SMILES: C=1(C2C(C=C(C1)OC)C=C(OC2=O)CC3(OC([C@H](C3)O)=O)C(Cl)Cl)O
Compound: (R)-3-hydroxybutanenitrile
SMILES: C[C@H](CC#N)O
Compound: solabegron
SMILES: C=1C(=CC=CC1Cl)[C@H](CNCCNC=2C=C(C=CC2)C=3C=CC=C(C3)C(=O)O)O
Compound: pinoxaden acid
SMILES: OC1=C(C(=O)N2CCOCCN21)C3=C(CC)C=C(C)C=C3CC
Compound: apulose
SMILES: C(O)C(=O)C(O)(CO)CO
Compound: 3,6-dichloro-2-methoxybenzoate
SMILES: C1(=CC=C(C(=C1OC)C([O-])=O)Cl)Cl
Compound: 3,6-dichlorosalicylate
SMILES: C1(=C(C=CC(=C1O)Cl)Cl)C([O-])=O
Compound: apulose 4-phosphate(2-)
SMILES: C(O)C(=O)C(O)(COP([O-])(=O)[O-])CO
Compound: D-apionate
SMILES: C([O-])([C@H](O)C(O)(CO)CO)=O
Compound: 3-oxoisoapionate
SMILES: C([O-])(C(O)(C(=O)CO)CO)=O
Compound: 5-hydroxy-8-methoxy-4-phenylisoquinolin-1(2H)-one
SMILES: COC=1C=CC(=C2C(=CNC(C12)=O)C3=CC=CC=C3)O
Compound: (R)-3-oxoisoapionate
SMILES: C([O-])([C@](O)(C(=O)CO)CO)=O
Compound: fusaripeptide A
SMILES: N1C([C@H](NC([C@H](NC([C@H](NC(C(NC(C[C@H](OC([C@H](NC([C@H]1CC=2C=CC(=CC2)O)=O)[C@H](CC)C)=O)[C@H](CCCCCCCCCCC)C)=O)[C@H](C)O)=O)C)=O)C)=O)CCC(N)=O)=O
Compound: 3-oxoisoapionate 4-phosphate(2-)
SMILES: C([O-])(C(O)(C(=O)COP([O-])([O-])=O)CO)=O
Compound: fusarithioamide A
SMILES: C[C@H](C(NC1=CC=CC=C1C(N[C@H](CCS)O)=O)=O)N
Compound: helvolic acid methyl ester
SMILES: C=1[C@@]2([C@@]3(CC[C@@]/4([C@@]([C@]3(C([C@H]([C@]2([C@@H](C(C1)=O)C)[H])OC(=O)C)=O)C)(C[C@@H](\C4=C(\CCC=C(C)C)/C(=O)OC)OC(=O)C)C)[H])[H])C
Compound: aigialone
SMILES: [C@H]1(C2=C(O[C@@H]([C@]1(O)C)CCCCCCC)O[C@@H](C2=O)C)O
Compound: N-methylhippuric acid
SMILES: CN(CC(O)=O)C(=O)C1=CC=CC=C1
Compound: isoaigialone B
SMILES: CCCCCCC[C@H]1OC2=C([C@@H](O)[C@]1(C)O)C(=O)O[C@@H]2C
Compound: hexahydrohippurate
SMILES: O=C(NCC(O)=O)C1CCCCC1
Compound: sclerodol B
SMILES: C1[C@]2([C@](C([C@H](C1)O)(C)C)(CCC3=C2CC[C@@]4(C)[C@@]3(C)CC[C@@]4([C@@H](C/C=C/C(OC)(C)C)C)[H])[H])C
Compound: VM 44857
SMILES: [C@@]12(C3=CC=C[C@@H](CC(=CC[C@]4(O[C@@]5(C[C@H](C4)OC([C@]1([H])C=C(C)[C@H]([C@@]2([H])OC3)O)=O)O[C@@H]([C@H](CC5)C)/C(/C)=C/C)[H])C)C)O
Compound: VM 44864
SMILES: [C@@]12(C3=CC=C[C@@H](CC(=CC[C@]4(O[C@@]5(C[C@H](C4)OC([C@]1([H])C=C(C)[C@H]([C@@]2([H])OC3)OC)=O)O[C@@H]([C@H](C[C@H]5O)C)/C(/C)=C/C)[H])C)C)O
Compound: VM 44865
SMILES: [C@@]12(C3=CC=C[C@@H](CC(=CC[C@]4(O[C@@]5(C[C@H](C4)OC([C@]1([H])C=C(COC(/C(=C/C)/C)=O)[C@H]([C@@]2([H])OC3)OC)=O)O[C@@H]([C@H](C[C@H]5O)C)/C(/C)=C/C)[H])C)C)O
Compound: VM 44866
SMILES: [C@@]12(C3=CC=C[C@@H](CC(=CC[C@]4(O[C@@]5(C[C@H](C4)OC([C@]1([H])C=C(C)[C@H]([C@@]2([H])OC3)O)=O)O[C@@H]([C@H](C[C@H]5O)C)/C(/C)=C/C)[H])C)C)O
Compound: milbemycin D
SMILES: [C@@]12(C3=CC=C[C@@H](CC(=CC[C@]4(O[C@@]5(C[C@H](C4)OC([C@]1([H])C=C(C)[C@H]([C@@]2([H])OC3)O)=O)O[C@@H]([C@H](CC5)C)C(C)C)[H])C)C)O
Compound: LL-F28249 beta
SMILES: [C@@]12(C3=CC=C[C@@H](CC(=CC[C@]4(O[C@@]5(C[C@H](C4)OC([C@]1([H])C=C(C)[C@H]([C@@]2([H])OC3)O)=O)O[C@@H]([C@H]([C@H](C5)O)C)/C(/C)=C/C)[H])C)C)O
Compound: 5,4'-dihydroxyflavone-4'-sulfate(2-)
SMILES: C=1C2=C(C(=CC1)O)C(CC(O2)C=3C=CC(=CC3)OS([O-])(=O)[O-])=O
Compound: 24-dehydrozincophorin
SMILES: C1[C@@H]([C@](O[C@@](C1)([C@@H](C(O)=O)C)[H])([C@H]([C@H]([C@H]([C@H]([C@H]([C@@H](CC/C=C/[C@H]([C@H](/C(=C/[C@@H](CC=C)C)/C)O)C)O)C)O)C)O)C)[H])C
Compound: (E)-N-(3-hydroxy-1-oxocyclopent-2-en-2-yl)-3-(4-hydroxy-3-methoxyphenyl) propenamide
SMILES: COC=1C=C(C=CC1O)\C(\[H])=C(/[H])\C(NC2=C(CCC2=O)O)=O
Compound: 6-(3'-methylbuten-2-yl)isatin
SMILES: C=1C=C(C=C2C1C(C(=N2)O)=O)CC=C(C)C
Compound: griseochelin
SMILES: C1[C@@H]([C@](O[C@@](C1)([C@@H](C(O)=O)C)[H])([C@H]([C@H]([C@H]([C@H]([C@H]([C@@H](CC/C=C/[C@H]([C@H](/C(=C/[C@@H](CCC)C)/C)O)C)O)C)O)C)O)C)[H])C
Compound: staphcoccomycin
SMILES: O1[C@H](C[C@H]([C@@H]([C@H]1C)O)N(C)C)O[C@H]2[C@H](C[C@H](C(C=CC3(C([C@@H]([C@H](OC(C[C@H]([C@@H]2C)O)=O)CC)CO[C@@H]4O[C@@H]([C@H]([C@H]([C@H]4OC)OC)O)C)O3)C)=O)C)CC=O
Compound: conglobatin
SMILES: C1(C(=C[C@H](C[C@H]([C@@](CC=2OC=NC2)(OC(C(=C[C@H](C[C@H]([C@@](CC=3OC=NC3)(O1)[H])C)C)C)=O)[H])C)C)C)=O
Compound: indanomycin
SMILES: C1[C@@H]([C@@](O[C@](C1)([C@H](C(O)=O)C)[H])(/C(=C/C=C/[C@]2([C@]([C@@]3([H])[C@@](C=C2)([H])[C@H](CC3)CC)(C(C4=CC=CN4)=O)[H])[H])/CC)[H])C
Compound: 3-ethyl-1,3-dihydro-3-methoxy-2H-indol-2-one
SMILES: CCC1(C2=CC=CC=C2NC1=O)OC
Compound: ekatetrone
SMILES: C=1C2=C(C(=CC1)O)C(C3=C(C2=O)C=C4C(=C3O)C(OC(C4)=O)CC(N)=O)=O
Compound: 4,5-dihydroxyisophthalic acid
SMILES: C=1C(=C(C(=CC1C(=O)O)O)O)C(O)=O
Compound: neticonazole(1+)
SMILES: C(=C\SC)(\C1=C(OCCCCC)C=CC=C1)/N2C=C[NH+]=C2
Compound: 2-(4-tert-butylphenyl)-3-hydroxy-3-(1,3,4-trimethyl-1H-pyrazol-5-yl)acrylonitrile
SMILES: C1(=CC=C(C=C1)C(=C(C2=C(C(=NN2C)C)C)O)C#N)C(C)(C)C
Compound: N-(2-hydroxyethyl)-beta-alanine
SMILES: OCCNCCC(O)=O
Compound: (2E)-11-hydroxy-2-dodecenoic acid
SMILES: C(=C/CCCCCCCC(O)C)\C(=O)O
Compound: alpha-D-talopyranose
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@H](O)[C@H]1O)CO
Compound: Ser-Thr
SMILES: C(=O)([C@@H](N)CO)N[C@H](C(=O)O)[C@@H](C)O
Compound: N(beta)-acetylstreptothricin F(2+)
SMILES: [C@@H]1([C@@H]([C@@H]([C@H]([C@H](O1)CO)OC(N)=O)O)NC(C[C@@H](NC(=O)C)CCC[NH3+])=O)/[NH+]=C/2\N[C@@]3(C(NC[C@H]([C@]3(N2)[H])O)=O)[H]
Compound: Pro-Thr
SMILES: [C@@H](NC([C@H]1NCCC1)=O)(C(=O)O)[C@H](O)C
Compound: N(beta)-acetylstreptothricin D(4+)
SMILES: [C@@H]1([C@@H]([C@@H]([C@H]([C@H](O1)CO)OC(N)=O)O)NC(C[C@@H](NC(=O)C)CCCNC(=O)C[C@H](CCCNC(C[C@@H]([NH3+])CCC[NH3+])=O)[NH3+])=O)/[NH+]=C/2\N[C@@]3(C(NC[C@H]([C@]3(N2)[H])O)=O)[H]
Compound: anthecotulide
SMILES: O1CC(C/C=C(/CC(=O)C=C(C)C)\C)C(C1=O)=C
Compound: ethyl 2-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILES: C=1(C(=NC=2N(C1)N=C(C2)O)C)C(OCC)=O
Compound: quercetin 3-O-beta-D-glucopyranosyl-7-O-alpha-L-rhamnopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C(=C4)O)=CC(O[C@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)=CC3O)CO
Compound: (5s,8s)-3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
SMILES: C1(=C(C=CC(=C1)C)C)C=2C(NC3(C2O)CCC(CC3)OC)=O
Compound: 5,5'-dehydrodivanillate(2-)
SMILES: C1(C2=C(C(=CC(=C2)C([O-])=O)OC)O)=C(C(=CC(=C1)C(=O)[O-])OC)O
Compound: 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylate
SMILES: C1(C2=C(C(=CC(=C2)C([O-])=O)O)O)=C(C(=CC(=C1)C(=O)[O-])OC)O
Compound: 2-[(1E)-3,4-dihydroxypent-1-en-1-yl]-6-oxooxan-3-yl (2E)-2-methylbut-2-enoate
SMILES: C1(CCC(OC(/C(=C/C)/C)=O)C(/C=C/C(C(O)C)O)O1)=O
Compound: 3-(4-hydroxyphenyl)-3-oxopropyl beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCC(=O)C2=CC=C(O)C=C2)CO
Compound: 1,2,3-benzothiadiazole-7-carboxylic acid
SMILES: S1N=NC=2C=CC=C(C12)C(O)=O
Compound: N-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)glycine
SMILES: C1(=C(C(C)=C(C(=C1C)C)O)O)C(NCC(=O)O)=O
Compound: (3E)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl beta-D-glucopyranoside
SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(\C=C\C2C(=CC(CC2(C)C)=O)C)C)O[C@@H]1CO
Compound: (1R,5S)-benzobicyclon hydrolysate
SMILES: C1C[C@H]2C(C(=C([C@@H]1C2)O)C(C3=CC=C(C=C3Cl)S(C)(=O)=O)=O)=O
Compound: (1S,5R)-benzobicyclon hydrolysate
SMILES: C1C[C@@H]2C(C(=C([C@H]1C2)O)C(C3=CC=C(C=C3Cl)S(C)(=O)=O)=O)=O
Compound: benzoyl-beta-D-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C2=CC=CC=C2)CO
Compound: benzyl beta-D-glucopyranoside
SMILES: OC[C@H]1O[C@@H](OCC=2C=CC=CC2)[C@@H]([C@H]([C@@H]1O)O)O
Compound: glycyl-4-aminobutyric Acid
SMILES: OC(=O)CCCNC(=O)CN
Compound: (Z)-2-((N-methylformamido)methylene)-5-hydroxybutanolactone
SMILES: O1[C@H](C/C(/C1=O)=C/N(C=O)C)O
Compound: (E)-2-((N-methylformamido)methylene) succinate
SMILES: C(/C(/C([O-])=O)=C\N(C)C=O)C(=O)[O-]
Compound: 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILES: C1CC2C(C(=C(C1C2)O)C(C3=CC=C(C=C3Cl)S(C)(=O)=O)=O)=O
Compound: ganglioside GM2 (20:0)
SMILES: [C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O
Compound: ganglioside GM2 (24:1)
SMILES: [C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O
Compound: Arg-Pro
SMILES: N[C@@H](CCCNC(=N)N)C(N1[C@@H](CCC1)C(O)=O)=O
Compound: Asn-Ile
SMILES: C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)[C@H](CC)C
Compound: Asn-Leu
SMILES: C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CC(C)C
Compound: Asn-Met
SMILES: C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CCSC
Compound: Asn-Phe
SMILES: C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CC1=CC=CC=C1
Compound: Asn-Trp
SMILES: C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2
Compound: Asp-Met
SMILES: C(=O)([C@@H](N)CC(=O)O)N[C@H](C(=O)O)CCSC
Compound: Asp-Thr
SMILES: C(=O)([C@@H](N)CC(=O)O)N[C@H](C(=O)O)[C@H](O)C
Compound: Gln-Asn
SMILES: N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CCC(=O)N
Compound: Gln-Leu
SMILES: N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCC(=O)N
Compound: Gln-Phe
SMILES: N[C@H](C(=O)N[C@H](C(=O)O)CC=1C=CC=CC1)CCC(=O)N
Compound: Gln-Trp
SMILES: N[C@H](C(=O)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2)CCC(=O)N
Compound: Gln-Tyr
SMILES: N[C@H](C(=O)N[C@H](C(=O)O)CC=1C=CC(=CC1)O)CCC(=O)N
Compound: Gln-Val
SMILES: N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCC(=O)N
Compound: Glu-Gln
SMILES: C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)O)CCC(=O)N
Compound: Glu-Ile
SMILES: C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)O)[C@@H](C)CC
Compound: His-Ile
SMILES: C(=O)([C@@H](N)CC=1N=CNC1)N[C@H](C(=O)O)[C@@H](C)CC
Compound: His-Phe
SMILES: C(=O)([C@@H](N)CC=1N=CNC1)N[C@H](C(=O)O)CC=2C=CC=CC2
Compound: Ile-Asp
SMILES: N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)[C@@H](C)CC
Compound: Ile-Lys
SMILES: N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)[C@@H](C)CC
Compound: Ile-Thr
SMILES: N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@@H](C)CC
Compound: Met-Asn
SMILES: C(=O)([C@@H](N)CCSC)N[C@H](C(=O)O)CC(=O)N
Compound: Phe-Lys
SMILES: C(=O)([C@@H](N)CC1=CC=CC=C1)N[C@H](C(=O)O)CCCCN
Compound: Pro-Met
SMILES: [C@@H](NC([C@H]1NCCC1)=O)(C(=O)O)CCSC
Compound: Ser-Trp
SMILES: C(=O)([C@@H](N)CO)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2
Compound: Thr-Ile
SMILES: C(=O)([C@@H](N)[C@H](O)C)N[C@H](C(=O)O)[C@@H](C)CC
Compound: Trp-Asn
SMILES: C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)O)CC(=O)N
Compound: Trp-Ile
SMILES: C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)O)[C@@H](C)CC
Compound: Trp-Pro
SMILES: C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N3[C@H](C(=O)O)CCC3
Compound: Trp-Thr
SMILES: C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)O)[C@@H](C)O
Compound: ganglioside GM2 (24:0)
SMILES: [C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O
Compound: Tyr-Asn
SMILES: C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N[C@H](C(=O)O)CC(=O)N
Compound: ganglioside GM2 (18:1)
SMILES: [C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCC=CCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O
Compound: Tyr-Asp
SMILES: C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N[C@H](C(=O)O)CC(=O)O
Compound: Tyr-Pro
SMILES: C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N2[C@H](C(=O)O)CCC2
Compound: Tyr-Ser
SMILES: C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N[C@H](C(=O)O)CO
Compound: Tyr-Thr
SMILES: C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N[C@H](C(=O)O)[C@H](O)C
Compound: ganglioside GM2 (16:0)
SMILES: [C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O
Compound: ganglioside GM2 (8:0)
SMILES: [C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O
Compound: ganglioside GM2 (5:0)
SMILES: [C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O
Compound: ganglioside GM2 (2:0)
SMILES: [C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)C)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O
Compound: N-hydroxypipecolic acid
SMILES: N1(C(CCCC1)C(=O)O)O
Compound: lyso-GM2
SMILES: [C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)N)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O
Compound: ganglioside GM2 (18:0) amide
SMILES: [C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(N)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O
Compound: 1-methylthio-D-xylulose 5-phosphate(2-)
SMILES: S(CC([C@H]([C@@H](COP(=O)([O-])[O-])O)O)=O)C
Compound: S-methyl glutathione(1-)
SMILES: [O-]C([C@H](CCC(N[C@H](C(NCC([O-])=O)=O)CSC)=O)[NH3+])=O
Compound: S-methylthio glutathione(1-)
SMILES: [O-]C([C@H](CCC(N[C@H](C(NCC([O-])=O)=O)CSSC)=O)[NH3+])=O
Compound: 2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile
SMILES: C=1(C=CC(=CC1)C(C)(C)C)C(C(=O)C=2C=CC=CC2C(F)(F)F)C#N
Compound: ganglioside GM2 (18:0) methylamide
SMILES: [C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(NC)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O
Compound: ganglioside GM2 (18:0) methyl ester
SMILES: [C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(OC)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O
Compound: S-methylglutathione
SMILES: OC([C@H](CCC(N[C@H](C(NCC(O)=O)=O)CSC)=O)N)=O
Compound: S-methylglutathione zwitterion
SMILES: OC(=O)CNC([C@H](CSC)NC(=O)CC[C@H]([NH3+])C(=O)[O-])=O
Compound: diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate
SMILES: C(C(OCC)=O)C(C(OCC)=O)SP(OC)(OC)=S
Compound: (R)-malathion
SMILES: C(C(OCC)=O)[C@H](C(OCC)=O)SP(OC)(OC)=S
Compound: (S)-malathion
SMILES: C(C(OCC)=O)[C@@H](C(OCC)=O)SP(OC)(OC)=S
Compound: diethyl 2-[(dimethoxyphosphoryl)thio]succinate
SMILES: C(C(OCC)=O)C(C(OCC)=O)SP(OC)(OC)=O
Compound: (R)-malaoxon
SMILES: C(C(OCC)=O)[C@H](C(OCC)=O)SP(OC)(OC)=O
Compound: (S)-malaoxon
SMILES: C(C(OCC)=O)[C@@H](C(OCC)=O)SP(OC)(OC)=O
Compound: ganglioside GM2 (18:0) NeuAc-C7-de(1,2,-dihydroxyethyl)
SMILES: [C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)(CO)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O
Compound: ganglioside GM2 (18:0) (NeuAc-N-deacetyl)
SMILES: [C@@]1(O[C@]([C@H](N)[C@H](C1)O)(CO)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O
Compound: 2-hydroxy-5-oxoprolinate
SMILES: C1(NC(CC1)(C(=O)[O-])O)=O
Compound: alpha-Neu5Gc-(2->8)-alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
SMILES: O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)C)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(CO)=O)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(CO)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)CO)O)[H])C(O)=O
Compound: (2R)-4-(2-ammonio-1-hydroxyethyl)phenol
SMILES: C1([C@@H](O)C[NH3+])=CC=C(O)C=C1
Compound: N(4)-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine
SMILES: O(C1=C2C(=C(C=C1OC)NC(CCCN)C)N=C(C=C2C)OC)C3=CC(C(F)(F)F)=CC=C3
Compound: (R)-tafenoquine
SMILES: O(C1=C2C(=C(C=C1OC)N[C@@H](CCCN)C)N=C(C=C2C)OC)C3=CC(C(F)(F)F)=CC=C3
Compound: (S)-tafenoquine
SMILES: O(C1=C2C(=C(C=C1OC)N[C@H](CCCN)C)N=C(C=C2C)OC)C3=CC(C(F)(F)F)=CC=C3
Compound: 2-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: O(P(=O)(OC[C@H](CO)O)[O-])C[C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)CO
Compound: N-tert-butyl-N'-(2,6-diisopropyl-4-phenoxyphenyl)methanediimine
SMILES: C=1(C(=CC(=CC1C(C)C)OC=2C=CC=CC2)C(C)C)N=C=NC(C)(C)C
Compound: N-docosahexaenoyl GABA
SMILES: O=C(NCCCC(O)=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 4-hydroxy-L-lysine(1+)
SMILES: C(CC(C[C@@H](C([O-])=O)[NH3+])O)[NH3+]
Compound: tralopyril
SMILES: C1=CC(C=2NC(=C(C2C#N)Br)C(F)(F)F)=CC=C1Cl
Compound: (3S)-3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine(1+)
SMILES: [O-]C(=O)[C@@H]([NH3+])[C@H](CCC[N+](C)(C)C)O
Compound: N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine
SMILES: C(=C\C/C=C\CCCC(NCCC1=CC=C(C=C1)S(=O)(=O)N)=O)\C/C=C\C/C=C\CCCCC
Compound: adonixanthin 3-glucoside
SMILES: O([C@H]1CC(C(=C(C1=O)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C=C/C=2C(C[C@H](O)CC2C)(C)C)\C)\C)(C)C)C3OC(C(O)C(O)C3O)CO
Compound: Polypodoside C
SMILES: O1C(C(C2C3(C(C=4C(C5(C(CC(OC6OC(C(O)C(O)C6O)CO)CC5)C(=O)C4)C)CC3)CC2)C)C)CCC(C1OC7OC(C(O)C(OC)C7O)C)C
Compound: 6-bromo-5,9-hexacosadienoic acid
SMILES: C(O)(=O)CCCC=C(CCC=CCCCCCCCCCCCCCCCC)Br
Compound: 6-bromo-23-methyl-tetracosa-5E,9Z-dienoic acid
SMILES: C(O)(=O)CCC/C=C(\CC/C=C\CCCCCCCCCCCCC(C)C)/Br
Compound: CholEsteryl BODIPY 542/563 C11
SMILES: C(CCCCCCCCCC(O[C@@H]1CC=2[C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])(C)CC1)=O)C=5N6[B-]([N+]7=C(C=CC7=CC6=CC5)C=8C=CC(=CC8)OC)(F)F
Compound: pyrasulfotole
SMILES: C=1(N(N=C(C1C(C=2C=CC(=CC2S(C)(=O)=O)C(F)(F)F)=O)C)C)O
Compound: trifludimoxazin
SMILES: C=1C2=C(C=C(C1F)N3C(N(C(N(C3=O)C)=S)C)=O)N(C(C(O2)(F)F)=O)CC#C
Compound: imidaprilat
SMILES: C1=CC=CC(=C1)CC[C@H](N[C@H](C(N2C(N(C[C@H]2C(O)=O)C)=O)=O)C)C(=O)O
Compound: trandolaprilat
SMILES: [H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(O)=O)[C@@]1([H])CCCC2)C(O)=O
Compound: spiraprilat
SMILES: C([C@@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C)(=O)N2CC3(C[C@H]2C(=O)O)SCCS3
Compound: quinapril(1+)
SMILES: C1C2=C(C[C@H](N1C([C@@H]([NH2+][C@H](C(OCC)=O)CCC=3C=CC=CC3)C)=O)C(O)=O)C=CC=C2
Compound: ochratoxin B
SMILES: C1=CC=CC=C1C[C@@H](C(=O)O)NC(=O)C2=CC=C3C(=C2O)C(O[C@@H](C3)C)=O
Compound: ochratoxin C
SMILES: C1=CC=CC=C1C[C@@H](C(=O)OCC)NC(=O)C2=CC(=C3C(=C2O)C(O[C@@H](C3)C)=O)Cl
Compound: 1-(1-pyrrolidinyl)-1-octadecanone
SMILES: O=C(N1CCCC1)CCCCCCCCCCCCCCCCC
Compound: methyl 9-hydroperoxy-9-{5'-[(1E)-1-propen-1-yl]-3,3'-bi-1,2-dioxol-5-yl}nonanoate
SMILES: O1OC(CC1C2OOC(C2)/C=C/C)C(OO)CCCCCCCC(OC)=O
Compound: delanzomib
SMILES: O=C(N[C@H](C(=O)N[C@@H](CC(C)C)B(O)O)[C@H](O)C)C1=NC(C2=CC=CC=C2)=CC=C1
Compound: (2Z)-5-(2,3-dimethyltricyclo[2.2.1.0~2,6~]heptan-3-yl)-2-methylpent-2-en-1-yl phenylacetate
SMILES: C\C(=C\CCC1(C)C2CC3C(C2)C31C)\COC(CC4=CC=CC=C4)=O
Compound: 4-((4,6-bis(octylthio)-1,3,5-triazin-2-yl)amino)-2,6-di-tert-butylphenol
SMILES: S(CCCCCCCC)C1=NC(N(C2=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C2)[H])=NC(SCCCCCCCC)=N1
Compound: 1-(9E-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: P(OCC(O)COC(=O)CCCCCCC/C=C/CCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 8,8-dimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-7-yl (2Z)-2-methyl-2-butenoate
SMILES: O1C(C(OC(=O)/C(/C)=C\C)CC2=C1C=C3OC(=O)C=CC3=C2)(C)C
Compound: 2,2'-[3-(2-methoxyphenyl)-1,2-propanediyl]bis(1H-benzimidazole)
SMILES: O(C=1C(CC(CC=2NC=3C(N2)=CC=CC3)C=4NC=5C(N4)=CC=CC5)=CC=CC1)C
Compound: 7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl)methoxy]-2H-chromen-2-one
SMILES: OC1C(C2C(CC1)(C(C(=CC2=O)C)COC3=CC=4OC(=O)C=CC4C=C3)C)(C)C
Compound: 2,4,6-trihydroxy-5-[1-(3-hydroxy-1,1,5-trimethyldecahydrocyclopropa[e]inden-5-yl)-3-methylbutyl]isophthalaldehyde
SMILES: C1(=C(C(=C(C(=C1C=O)O)C(C2(CC3C(C2)C(CC4C3C4(C)C)O)C)CC(C)C)O)C=O)O
Compound: 4-undecylbenzenesulfonic acid
SMILES: C1(=CC=C(C=C1)CCCCCCCCCCC)S(O)(=O)=O
Compound: 2,6,9-trihydroxy-11-(1-hydroxy-2-propanyl)-1,5,10-trimethyl-8-oxatetracyclo[7.4.1.1~7,10~.0~2,7~]pentadec-11-ene-13,15-dione
SMILES: CC1CCC2(C3(C)CC4(C(C)(C(=CC3=O)C(C)CO)C(C2(C1O)O4)=O)O)O
Compound: Myricanone
SMILES: O(C1=C2C=C(CCCCC(=O)CCC3=CC2=C(O)C=C3)C(O)=C1OC)C
Compound: (7Z,10S,11SS,12R,13S,14R,15R,16S,17S,18E,20Z)-4,10,12,14,16-Pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0~5,27~]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone
SMILES: C=12C=C(C(=C3C(C(=CC([C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C(C(NC(=CC(C13)=O)C2=O)=O)C)C)O)C)O)C)O)C)O)CO)C)=O)O)C
Compound: 2-ethyl-5-methylpyrazine
SMILES: CCC1=NC=C(C)N=C1
Compound: (4E)-3-(benzylamino)-5-phenyl-4-penten-1-ol
SMILES: C1=CC=C(C=C1)/C=C/C(CCO)NCC2=CC=CC=C2
Compound: Epetirimod esylate
SMILES: S(=O)(=O)(O)CC.N1(C2=C(N=C1)C(=NC=3C2=NC=CC3)N)CC(C)C
Compound: 3-pentyl-4,5,6,7-tetrahydro-1H-indazole
SMILES: N1(N=C(C=2CCCCC12)CCCCC)[H]
Compound: (2E,6E)-7-(1,3-benzodioxol-5-yl)-N-isobutyl-2,6-heptadienamide
SMILES: C12=C(C=CC(=C1)/C=C/CC/C=C/C(NCC(C)C)=O)OCO2
Compound: desmethyldoxepin
SMILES: O1CC=2C(C(C=3C1=CC=CC3)=C(CCNC)[H])=CC=CC2
Compound: 3-hydroxy-6-methoxy-1-methyl-4,5-diphenyl-2-piperidinone
SMILES: O(C1N(C(=O)C(O)C(C1C2=CC=CC=C2)C3=CC=CC=C3)C)C
Compound: gevotroline hydrochloride
SMILES: N1(CC2=C(CC1)NC=3C=CC(=CC23)F)CCCC4=CN=CC=C4.Cl
Compound: 2-cyclopenten-1-one
SMILES: O=C1CCC=C1
Compound: 1-bromo-4-fluorobenzene
SMILES: C=1C=C(C=CC1Br)F
Compound: forasartan
SMILES: C=1C=CC=C(C1C2=NN=NN2)C=3C=CC(=CN3)CN4N=C(N=C4CCCC)CCCC
Compound: (2E)-2-ethyl-2-butenal
SMILES: O=C\C(\CC)=C\C
Compound: 2,2-dimethylpropanal
SMILES: [H]C(C(C)(C)C)=O
Compound: 2,4-dimethylheptane
SMILES: C(CC(C)C)(CCC)C
Compound: 2,3,5-trimethylhexane
SMILES: C(CC(C)C)(C(C)C)C
Compound: 2,3-dimethylbutane
SMILES: C(C(C)C)(C)C
Compound: 2,4-dimethylhexane
SMILES: C(CC(C)C)(CC)C
Compound: 2-methyl-1-pentene
SMILES: C(CC)C(C)=C
Compound: 2,4-dimethyl-1-heptene
SMILES: C(CCC)(CC(C)=C)C
Compound: tert-butyl ethyl ether
SMILES: CCOC(C)(C)C
Compound: 2-ethylfuran
SMILES: CCC1=CC=CO1
Compound: 3-hexen-2-one
SMILES: CC(C(=C(CC)[H])[H])=O
Compound: 2-methylthiophene
SMILES: CC1=CC=CS1
Compound: N-ethyl-N-(2-hydroxyethyl)nitrosamine
SMILES: CCN(CCO)N=O
Compound: N(2)-(1-hydroxy-2-oxopropyl)-dGTP(4-)
SMILES: C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H](C3)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O
Compound: N(2)-(1-hydroxy-2-oxopropyl)-GTP(4-)
SMILES: C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O
Compound: N(2)-(1-hydroxy-2-oxoethyl)-GTP(4-)
SMILES: C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O
Compound: N(2)-(1-hydroxy-2-oxoethyl)-dGTP(4-)
SMILES: C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H](C3)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O
Compound: N(2)-(1-hydroxy-2-oxopropyl)-GDP(3-)
SMILES: C=12N([C@@H]3O[C@H](COP(OP([O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O
Compound: N(2)-(1-hydroxy-2-oxoethyl)-GDP
SMILES: C=12N([C@@H]3O[C@H](COP(OP([O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O
Compound: N(2)-(1-hydroxy-2-oxopropyl)-GMP(2-)
SMILES: C=12N([C@@H]3O[C@H](COP([O-])([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O
Compound: N(2)-(1-hydroxy-2-oxoethyl)-GMP(2-)
SMILES: C=12N([C@@H]3O[C@H](COP([O-])([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O
Compound: C80 mycolic acid
SMILES: OC([C@@H]([C@@H](CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: dihydromonacolin L
SMILES: [H][C@]12C[C@H](C)CC[C@]1([H])[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H](C)C=C2
Compound: cytidine 5'-diphosphoramidate(2-)
SMILES: [C@H]1(O)[C@H](N2C(N=C(C=C2)N)=O)O[C@H](COP(OP(=O)(N)[O-])(=O)[O-])[C@H]1O
Compound: N(5)-(cytidine 5'-diphosphoramidyl)-L-glutamine(2-)
SMILES: [C@H]1(O)[C@H](N2C(N=C(C=C2)N)=O)O[C@H](COP(OP(=O)(NC(CC[C@@H](C(=O)[O-])[NH3+])=O)[O-])(=O)[O-])[C@H]1O
Compound: cytidine 3'-phospho-5'-diphosphoramidate(4-)
SMILES: [C@H]1(O)[C@H](N2C(N=C(C=C2)N)=O)O[C@H](COP(OP(=O)(N)[O-])(=O)[O-])[C@H]1OP(=O)([O-])[O-]
Compound: 2-(beta-D-mannosyl)-D-glyceric acid
SMILES: [C@H]1(O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H](C(O)=O)CO
Compound: 6alpha-Prostaglandin I1
SMILES: [C@@H]1([C@@H]([C@@H]2[C@H](C1)O[C@@H](C2)CCCCC(O)=O)/C=C/[C@H](CCCCC)O)O
Compound: Pse-(2->6)-beta-D-Glc-(1->6)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-[Pse-(2->6)-beta-D-Glc-(1->6)]-beta-D-Gal-(1->3)-D-GalNAc
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(O[C@]([C@H]([C@H](C)O)NC(=O)C)([H])[C@@H](NC(C)=O)[C@@H](O)C3)C(=O)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@]7(O[C@]([C@H]([C@H](C)O)NC(=O)C)([H])[C@@H](NC(C)=O)[C@@H](O)C7)C(=O)O)O)O)O)O)O)O)NC(=O)C)O)O[C@@H]8[C@H](C(O[C@@H]([C@@H]8O)CO)O)NC(=O)C
Compound: 3,6-Dideoxy-L-galactose
SMILES: C[C@@H]1O[C@@H](O)[C@@H](O)C[C@@H]1O
Compound: acaulide
SMILES: [C@@H]1(CCC(C[C@@H](C(O[C@H]([C@@H](C=CC(O1)=O)O)C)=O)C2([C@H]3CC(CC[C@@H](OC(C=C[C@H]([C@@H](OC3=O)C)O)=O)C)=O)C(O[C@H](CC2=O)C)=O)=O)C
Compound: BODIPY 493/503
SMILES: C12C(C3=C(C=C(N3[B-]([N+]1=C(C=C2C)C)(F)F)C)C)C
Compound: 3-hydroxy-4-methyl-L-kynurenine zwitterion
SMILES: C1(C(C[C@@H](C(=O)[O-])[NH3+])=O)=CC=C(C(=C1N)O)C
Compound: 3-hydroxy-D-kynurenine zwitterion
SMILES: C1(C(C[C@H](C(=O)[O-])[NH3+])=O)=CC=CC(=C1N)O
Compound: 3-hydroxy-4-methyl-D-kynurenine zwitterion
SMILES: C1(C(C[C@H](C(=O)[O-])[NH3+])=O)=CC=C(C(=C1N)O)C
Compound: (1R)-(2-amino-1-hydroxyethyl)phosphonate
SMILES: [C@@H](O)(P(O)(=O)[O-])C[NH3+]
Compound: hapalindole U
SMILES: C12=CC=CC3=C1C([C@@]4([C@](C2(C)C)([H])CC[C@]([C@@H]4[N+]#[C-])(C)C=C)[H])=CN3
Compound: hapalindole G
SMILES: C12=CC=CC3=C1C([C@@]4([C@](C2(C)C)([H])C[C@H]([C@]([C@@H]4[N+]#[C-])(C)C=C)Cl)[H])=CN3
Compound: (2S,5R,10R,13R)-16-{[(2R,3S,4R,5R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-(ethylamino)-6-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-(4-aminobutyl)-10-carbamoyl-2,13-dimethyl-4,7,12,15-tetraoxo-3,6,11,14-tetraazaheptadecan-1-oic acid
SMILES: [C@@H]1([C@@H]([C@H](C(O[C@@H]1CO)O)NCC)OC(C(=O)N[C@@H](C(N[C@H](CCC(N[C@@H](C(N[C@H](C(O)=O)C)=O)CCCCN)=O)C(=O)N)=O)C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C
Compound: hapalindole
SMILES: C12=CC=CC3=C1C(C4C(C2(C)C)CCC(C4[N+]#[C-])(C)C=C)=CN3.C1=CC=CC2=C1C(C3C(C(C)=C)CCC(C3[N+]#[C-])(C)C=C)=CN2
Compound: (S)-1-hydroxy-N-methylcanadine
SMILES: C1=C2CC[N+]3(CC4=C(C[C@]3(C2=C(C=5OCOC15)O)[H])C=CC(=C4OC)OC)C
Compound: (13S,14R)-1,13-dihydroxy-N-methylcanadine
SMILES: C1=C2CC[N+]3(CC4=C([C@@H]([C@]3(C2=C(C=5OCOC15)O)[H])O)C=CC(=C4OC)OC)C
Compound: (13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine
SMILES: C1=C2CC[N+]3(CC4=C([C@@H]([C@]3(C2=C(C=5OCOC15)O)[H])OC(C)=O)C=CC(=C4OC)OC)C
Compound: alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-stearoylsphingosine 1(II'),2(II) lactone
SMILES: O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@H]3[C@H]([C@H]([C@H](O2)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)NC(C)=O)O[C@@]6(C[C@@H]([C@H]([C@@](O6)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O3
Compound: (13S,14R)-1,8-dihydroxy-13-O-acetyl-N-methylcanadine
SMILES: C1=C2CC[N+]3(C(C4=C([C@@H]([C@]3(C2=C(C=5OCOC15)O)[H])OC(C)=O)C=CC(=C4OC)OC)O)C
Compound: 3-O-acetyl-4'-O-demethylpapaveroxine
SMILES: C1=C2CCN([C@](C2=C(C=3OCOC13)O)([C@H](C=4C=CC(=C(C4C=O)OC)OC)OC(C)=O)[H])C
Compound: trisodium phosphonoformate
SMILES: [Na+].[Na+].[Na+].[O-]C(=O)P([O-])([O-])=O
Compound: 3-O-acetylpapaveroxine
SMILES: C1=C2CCN([C@](C2=C(C=3OCOC13)OC)([C@H](C=4C=CC(=C(C4C=O)OC)OC)OC(C)=O)[H])C
Compound: (-)-noscapine hemiacetal
SMILES: C1N([C@@](C2=C(C1)C=C3OCOC3=C2OC)([H])[C@@]4(C=5C=CC(=C(C5C(O4)O)OC)OC)[H])C
Compound: L-tyrosinal(1+)
SMILES: O=C[C@@H]([NH3+])CC=1C=CC(=CC1)O
Compound: staphylopine(1-)
SMILES: N=1C(=CNC1)C[C@@H]([NH2+]CC[C@H]([NH2+]C(C([O-])=O)C)C(=O)[O-])C(=O)[O-]
Compound: L,L-homocystine
SMILES: C([C@H](CCSSCC[C@@H](C(=O)O)N)N)(O)=O
Compound: aspirin-based probe AP
SMILES: C=12C(=CC=CC1)N=C(S2)C=3C=C(C=CC3OC(C=4C(=CC=CC4)OC(C)=O)=O)F
Compound: 3-methoxycatechol
SMILES: C=1(C=CC=C(C1O)OC)O
Compound: 2-ethoxyphenol
SMILES: C=1(C=CC=CC1OCC)O
Compound: 2-methylanisole
SMILES: C=1(C=CC=CC1C)OC
Compound: N(1),N(3)-bis[2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl]-2-[2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl]malonamide
SMILES: N(C(C(C(NCCN(CC(NCCN)=O)CC(NCCN)=O)=O)CCOCCOCCOCC#C)=O)CCN(CC(NCCN)=O)CC(NCCN)=O
Compound: 4-O-beta-D-glucosyl-trans-sinapate
SMILES: C=1(C=C(C=C(C1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)OC)/C=C/C(=O)[O-])OC
Compound: 2-{2-[2-(2-azidoethoxy)ethoxy]ethyl}-N(1),N(3)-bis[2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl]malonamide
SMILES: N(C(C(C(NCCN(CC(NCCN)=O)CC(NCCN)=O)=O)CCOCCOCCN=[N+]=[N-])=O)CCN(CC(NCCN)=O)CC(NCCN)=O
Compound: 4-O-beta-D-glucosyl-trans-caffeate
SMILES: C=1(C=C(C=CC1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C=C/C(=O)[O-])O
Compound: beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-GlcpO[CH2]5CO2Me
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@H]6O)CO)OCCCCCC(OC)=O)O)O)O)O)O
Compound: 4-O-beta-D-glucosyl-trans-ferulate
SMILES: C=1C=C(C=C(C1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)OC)/C=C/C(=O)[O-]
Compound: N-{beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-ManO[CH2]3S[CH2]2NHC(O)[CH2O]4C(O)[CH2]2S[CH2]2C(O)}-YGKDVKDLFDYAQE-NH-[CH2O]3[CH2]2C(O)NHC(CO2H)[CH2]4N3
SMILES: C(NCC(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)O)CCCCN=[N+]=[N-])CCC(=O)O)=O)CCC(N)=O)C)=O)CC=1C=CC(=CC1)O)CC(=O)O)=O)CC=2C=CC=CC2)=O)CC(C)C)CC(=O)O)=O)CCCCN)=O)C(C)C)CC(=O)O)=O)CCCCN)([C@H](CC=3C=CC(=CC3)O)NC(CCSCCC(OCCOCCOCCOCCC(NCCSCCCO[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)=O)=O)=O
Compound: Lansamide 4
SMILES: O([C@H]1N(C(=O)[C@@H](O)[C@@H]([C@@H]1C2=CC=CC=C2)C3=CC=CC=C3)C)C
Compound: 2-hydroxydodecanoate
SMILES: C(CCCCCCCC(C(=O)[O-])O)CC
Compound: Candida albicans hexasaccharide dendrimer--glycopeptide conjugate
SMILES: C(NCC(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)O)CCCCN1C=C(COCCOCCOCCC(C(NCCN(CC(NCCNC2=C(NCCNC(CCCCCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O)=O)C(C2=O)=O)=O)CC(NCCNC9=C(NCCNC(CCCCCO[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O)O[C@H]%12[C@@H]([C@H]([C@@H]([C@H](O%12)CO)O)O[C@H]%13[C@@H]([C@H]([C@@H]([C@H](O%13)CO)O)O[C@H]%14[C@@H]([C@H]([C@@H]([C@H](O%14)CO)O)O[C@H]%15[C@@H]([C@H]([C@@H]([C@H](O%15)CO)O)O)O)O)O)O)O)O)=O)C(C9=O)=O)=O)=O)C(=O)NCCN(CC(NCCNC%16=C(NCCNC(CCCCCO[C@H]%17[C@@H]([C@H]([C@@H]([C@H](O%17)CO)O)O[C@H]%18[C@@H]([C@H]([C@@H]([C@H](O%18)CO)O)O[C@H]%19[C@@H]([C@H]([C@@H]([C@H](O%19)CO)O)O[C@H]%20[C@@H]([C@H]([C@@H]([C@H](O%20)CO)O)O[C@H]%21[C@@H]([C@H]([C@@H]([C@H](O%21)CO)O)O[C@H]%22[C@@H]([C@H]([C@@H]([C@H](O%22)CO)O)O)O)O)O)O)O)O)=O)C(C%16=O)=O)=O)CC(NCCNC%23=C(NCCNC(CCCCCO[C@H]%24[C@@H]([C@H]([C@@H]([C@H](O%24)CO)O)O[C@H]%25[C@@H]([C@H]([C@@H]([C@H](O%25)CO)O)O[C@H]%26[C@@H]([C@H]([C@@H]([C@H](O%26)CO)O)O[C@H]%27[C@@H]([C@H]([C@@H]([C@H](O%27)CO)O)O[C@H]%28[C@@H]([C@H]([C@@H]([C@H](O%28)CO)O)O[C@H]%29[C@@H]([C@H]([C@@H]([C@H](O%29)CO)O)O)O)O)O)O)O)O)=O)C(C%23=O)=O)=O)N=N1)CCC(=O)O)=O)CCC(N)=O)C)=O)CC=%30C=CC(=CC%30)O)CC(=O)O)=O)CC=%31C=CC=CC%31)=O)CC(C)C)CC(=O)O)=O)CCCCN)=O)C(C)C)CC(=O)O)=O)CCCCN)([C@H](CC=%32C=CC(=CC%32)O)NC(CCSCCC(OCCOCCOCCOCCC(NCCSCCCO[C@H]%33[C@H]([C@H]([C@@H]([C@H](O%33)CO)O)O)O[C@H]%34[C@H]([C@H]([C@@H]([C@H](O%34)CO)O)O)O[C@H]%35[C@H]([C@H]([C@@H]([C@H](O%35)CO)O)O)O)=O)=O)=O)=O
Compound: N(1),N(3)-bis[2-[bis(2-{[2-({2-[(2-{[6-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyloxy)hexanoyl]amino}ethyl)amino]-3,4-dioxocyclobut-1-en-1-yl}amino)ethyl]amino}-2-oxoethyl)amino]ethyl]-2-[2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl]malonamide
SMILES: N(C(C(C(NCCN(CC(NCCNC1=C(NCCNC(CCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)=O)C(C1=O)=O)=O)CC(NCCNC8=C(NCCNC(CCCCCO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O)O[C@H]%12[C@@H]([C@H]([C@@H]([C@H](O%12)CO)O)O[C@H]%13[C@@H]([C@H]([C@@H]([C@H](O%13)CO)O)O[C@H]%14[C@@H]([C@H]([C@@H]([C@H](O%14)CO)O)O)O)O)O)O)O)O)=O)C(C8=O)=O)=O)=O)CCOCCOCCOCC#C)=O)CCN(CC(NCCNC%15=C(NCCNC(CCCCCO[C@H]%16[C@@H]([C@H]([C@@H]([C@H](O%16)CO)O)O[C@H]%17[C@@H]([C@H]([C@@H]([C@H](O%17)CO)O)O[C@H]%18[C@@H]([C@H]([C@@H]([C@H](O%18)CO)O)O[C@H]%19[C@@H]([C@H]([C@@H]([C@H](O%19)CO)O)O[C@H]%20[C@@H]([C@H]([C@@H]([C@H](O%20)CO)O)O[C@H]%21[C@@H]([C@H]([C@@H]([C@H](O%21)CO)O)O)O)O)O)O)O)O)=O)C(C%15=O)=O)=O)CC(NCCNC%22=C(NCCNC(CCCCCO[C@H]%23[C@@H]([C@H]([C@@H]([C@H](O%23)CO)O)O[C@H]%24[C@@H]([C@H]([C@@H]([C@H](O%24)CO)O)O[C@H]%25[C@@H]([C@H]([C@@H]([C@H](O%25)CO)O)O[C@H]%26[C@@H]([C@H]([C@@H]([C@H](O%26)CO)O)O[C@H]%27[C@@H]([C@H]([C@@H]([C@H](O%27)CO)O)O[C@H]%28[C@@H]([C@H]([C@@H]([C@H](O%28)CO)O)O)O)O)O)O)O)O)=O)C(C%22=O)=O)=O
Compound: N-(p-octylbenzoyl)-piperidin-4-ol
SMILES: C=1C(=CC=C(C1)C(N2CCC(CC2)O)=O)CCCCCCCC
Compound: 2,3-dihydroxydodecanoate
SMILES: C(C(C(CCCCCCCCC)O)O)(=O)[O-]
Compound: 2-hydroxydodec-2-enoate
SMILES: C(CCCCCCC=C(C(=O)[O-])O)CC
Compound: undec-1-en-1-ol
SMILES: C(=C(O)[H])(CCCCCCCCC)[H]
Compound: 3-hydroxybutane-1,2,3-tricarboxylate
SMILES: C(C(C(C)(C(=O)[O-])O)C(=O)[O-])C(=O)[O-]
Compound: beta-D-Gal3S-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: 3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate
SMILES: C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Compound: (2S)-2-ammonio-4-{[(1R)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]ammonio}butanoate
SMILES: N=1C(=CNC1)C[C@@H]([NH2+]CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]
Compound: 3beta-hydroxy-15,16-epoxydolabrene
SMILES: [C@@]12([C@]3([C@](CC[C@@]1(C[C@@](CC2)(C)C4CO4)[H])(C([C@H](CC3)O)=C)C)[H])C
Compound: 15,16-epoxydolabrene
SMILES: [C@@]12([C@]3([C@](CC[C@@]1(C[C@@](CC2)(C)C4CO4)[H])(C(CCC3)=C)C)[H])C
Compound: dolabradiene
SMILES: [C@@]12([C@]3([C@](CC[C@@]1(C[C@@](CC2)(C)C=C)[H])(C(CCC3)=C)C)[H])C
Compound: beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O[C@H]5[C@@H]([C@H](C(O[C@@H]5CO)O)O)O)O)O)O)NC(=O)C
Compound: beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OC[C@H]3O[C@H]([C@@H]([C@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)CO)O[C@@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H](C(O[C@@H]7CO)O)O)O)O)O)O)NC(=O)C)O[C@@H]8O[C@H]([C@H]([C@H]([C@@H]8O)O)O)C
Compound: (S)-beta-macrocarpen-15-ol
SMILES: C1(CO)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H]
Compound: (4S)-4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carbaldehyde
SMILES: C1(C=O)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H]
Compound: zealexin A1(1-)
SMILES: C1(C([O-])=O)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H]
Compound: 10-hydroxygeissoschizol
SMILES: C/C=C\1/CN2CCC=3C=4C=C(C=CC4NC3C2CC1CCO)O
Compound: 10-hydroxyusambarine
SMILES: C=C[C@]1(CN2CCC=3C=4C=C(C=CC4NC3[C@@]2(C[C@@]1(C[C@@]5(C6=C(CCN5C)C7=CC=CC=C7N6)[H])[H])[H])O)[H]
Compound: 11-hydroxyusambarine
SMILES: C=C[C@]1(CN2CCC=3C=4C=CC(=CC4NC3[C@@]2(C[C@@]1(C[C@@]5(C6=C(CCN5C)C7=CC=CC=C7N6)[H])[H])[H])O)[H]
Compound: 11-methoxyyohimbine
SMILES: COC=1C=CC=2C=3CCN4C[C@@]5(CC[C@@]([C@@]([C@]5(C[C@]4(C3NC2C1)[H])[H])(C(=O)OC)[H])(O)[H])[H]
Compound: 14,15-dehydrovincamine
SMILES: CC[C@@]12C=CCN3CCC=4C5=CC=CC=C5N(C4[C@]13[H])[C@](C2)(C(=O)OC)O
Compound: 18,19-dihydrousambarine
SMILES: CC[C@]1(CN2CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(C[C@]5(C6=C(CCN5C)C7=CC=CC=C7N6)[H])[H])[H])[H]
Compound: 18-hydroxyisosungucine
SMILES: C/C=C\1/CN2[C@](C[C@@]34C5=CC=CC=C5N6C(C=C[C@@]([C@]1(C[C@@]32[H])[H])([C@@]46[H])[H])=O)([C@@]7(C=C8[C@]/9(C[C@]%10([C@@]%11(CCN%10C\C9=C\CO)C%12=CC=CC=C%12N([C@@]8%11[H])C7=O)[H])[H])[H])[H]
Compound: 19,20-dehydroervatamine
SMILES: C/C=C/1\CN(C)C[C@]2(CC=3C4=CC=CC=C4NC3C(C[C@@]12[H])=O)C(=O)OC
Compound: 19,20-dihydrousambarensine
SMILES: CCC1CN2CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(CC=5C6=C(C=CN5)C7=CC=CC=C7N6)[H])[H]
Compound: 19,20-epoxynovacine
SMILES: C=1C(=C(C=C2C1[C@@]34[C@@]5([C@@]6([C@](CC(N25)=O)(OC[C@@H]7[C@]([C@@]6(CC3=O)[H])(O7)CN(CC4)C)[H])[H])[H])OC)OC
Compound: 2,7-dihydroxyapogeissoschizine
SMILES: C/C=C\1/CN2CC[C@@]3(C4=CC=CC=C4N5C=C([C@]1(C[C@]2([C@]35O)[H])[H])C(=O)OC)O
Compound: 3,4,5,6-tetradehydrogeissoschizol
SMILES: C/C=C\1/C[N+]=2C=CC=3C=4C=CC=CC4NC3C2CC1CCO
Compound: 3',4',5',6'-tetradehydrolongicaudatine Y
SMILES: C/C=C\1/C[N+]=2C=CC=3C=4C=CC=CC4NC3C2C[C@@]1(C5=CN6C7=CC=CC=C7[C@]89CCN%10C\C(=C\C)\[C@](C[C@@]8%10[H])([C@@]([C@@H]5O)([C@@]96[H])[H])[H])[H]
Compound: 3',4',5',6'-tetradehydrogeissospermine
SMILES: CC[C@@]1(CN2CC[C@@]34C5=CC=CC=C5N6[C@]4([C@@](CO[C@]6([C@@]([C@]/7(CC=8C9=C(C=C[N+]8C\C7=C\C)C=%10C=CC=CC%10N9)[H])(C(=O)OC)[H])[H])([C@]1(C[C@@]32[H])[H])[H])[H])[H]
Compound: 3-epimeloscine
SMILES: C=C[C@]12C=CCN3CC[C@@]4(C5=CC=CC=C5N=C([C@@]4(C1)[H])O)[C@]23[H]
Compound: cadambine
SMILES: COC(C1=CO[C@]([C@]2([C@@]1(C[C@@]34C5=C(CCN4C[C@]2(O3)[H])C6=CC=CC=C6N5)[H])[H])(OC7C(C(C(C(CO)O7)O)O)O)[H])=O
Compound: 3'-oxotabernaelegantine B
SMILES: CC[C@]1(C[C@@]2(C[C@]3(C4=C(CCN([C@@]13[H])C2=O)C5=CC([C@]6(CC7[C@](CC)(CN(C)C(CC=8C9=CC=CC=C9NC68)[C@]7(C(=O)OC)[H])[H])[H])=C(C=C5N4)OC)C(=O)OC)[H])[H]
Compound: 3-R,S-hydroxytabernaelegantine A
SMILES: CC[C@@]1(C[C@@]2(C[C@@]3(C4=C(CCN(C2)[C@]13[H])C5=CC(=C(C=C5N4)OC)[C@]6(C[C@]7([C@H](CC)CN(C)[C@@](CC=8C9=CC=CC=C9NC86)(C7C(=O)OC)[H])[H])O)C(=O)OC)[H])[H]
Compound: 6,7-dihydroflavopereirine
SMILES: CCC=1C=CC2=C3C(CCN2C1)=C4C=CC=CC4=N3
Compound: Acetyl-splendoline
SMILES: CC(C(C(N1C2=CC=CC=C2[C@]34CCN5C[C@]6([C@@H](C)OC[C@]([C@]6(C[C@@]35O)[H])([C@@]41[H])[H])[H])=O)O)=O
Compound: Akagerine
SMILES: C/C=C(/C=O)\[C@@]1(CC2C3=C(CCN2C)C4=CC=CC=C4N3[C@](C1)(O)[H])[H]
Compound: akuammigine
SMILES: C[C@H]1[C@@]2(CN3CCC=4C5=CC=CC=C5NC4[C@]3(C[C@@]2(C(=CO1)C(=O)OC)[H])[H])[H]
Compound: Akuammiline
SMILES: C/C=C\1/CN2CC[C@]34C5=CC=CC=C5N=C4[C@@]2(C[C@@]1(C3(COC(C)=O)C(=O)OC)[H])[H]
Compound: Alpha-methylyohimbine
SMILES: CC=1C=CC2=C(C1)C=3CCN4C[C@]5(CC[C@@](C([C@]5(C[C@]4(C3N2)[H])[H])(C(=O)OC)[H])(O)[H])[H]
Compound: Bipleiophylline
SMILES: C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N6[C@@]([C@]1(C[C@]2([C@@]36OC7=C4C=C8C(=C7O)C(=O)O[C@@]9%10[C@@]%11(C[C@]%12(/C(=C\C)/CN%11CC[C@@]8%10C%13=CC=CC=C%13N9[C@@]%12(C(=O)OC)[H])[H])[H])[H])[H])(C(=O)OC)[H]
Compound: Burnamine
SMILES: C/C=C\1/CN2[C@]3(C[C@@]1(C(CO)(C(=O)OC)[C@@]45C[C@@]2(O[C@@]34NC6=CC=CC=C65)[H])[H])[H]
Compound: Ceridimine
SMILES: C/C=C\1/CN(C)[C@]2(CC=3C4=CC=CC=C4NC3[C@](C[C@]1(C2C(=O)OC)[H])(C=5C=CC=6C(CCN)=CNC6C5)[H])[H]
Compound: C-fluorocurarine
SMILES: C/C=C\1/C[N@+]2(C)CC[C@@]34C5=CC=CC=C5NC4=C(C=O)[C@]1(C[C@@]32[H])[H]
Compound: Cinchonamine HCl
SMILES: C=C[C@]1(CN2CC[C@]1(C[C@]2(C3=C(CCO)C4=CC=CC=C4N3)[H])[H])[H]
Compound: C-mavacurine
SMILES: C/C=C\1/C[N+]2(C)CCC=3C4=CC=CC=C4N5C(CO)[C@]1(C[C@]2(C35)[H])[H]
Compound: Condylocarpine N-oxide
SMILES: C/C=C\1/C2CC[N@+]3(CC[C@]4(C5=CC=CC=C5NC4=C2C(=O)OC)[C@@]13[H])[O-]
Compound: Conopharyngine
SMILES: CC[C@]1(C[C@]2(C[C@]3(C4=C(CCN(C2)C13)C5=CC(=C(C=C5N4)OC)OC)C(=O)OC)[H])[H]
Compound: Corynantheidal
SMILES: CC[C@@]1(CN2CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(CC=O)[H])[H])[H]
Compound: Corynantheidol
SMILES: CC[C@@]1(CN2CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(CCO)[H])[H])[H]
Compound: Corynantheine
SMILES: C=C[C@]1(CN2CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(/C(=C(\OC)/[H])/C(=O)OC)[H])[H])[H]
Compound: Corynantheol
SMILES: C=C[C@]1(CN2CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(CCO)[H])[H])[H]
Compound: Criophylline
SMILES: CC[C@@]12CC[C@@]34[C@@](CCN(C[C@@]5([C@]1(O5)[H])[H])[C@@]23[H])(C=6C=C(C=CC6N4)[C@]7([C@@]8([C@]([C@@]9(CC)CC(=C%10[C@]%11(CCN7[C@@]9%11[H])C%12=CC=CC=C%12N%10)C(=O)OC)(O8)[H])[H])[H])[H]
Compound: Cymoside
SMILES: C=CC1C2C[C@]3([C@@]45C(C6=CC=CC=C6N4)[C@@](CN3)(O[C@@](C25C(=O)OC)(O[C@]1(O[C@@H]7[C@H]([C@@H]([C@H]([C@H](CO)O7)O)O)O)[H])[H])[H])[H]
Compound: Desacetyl-isosplendine
SMILES: C[C@H]1[C@@H]2CN(C)CC[C@@]34C5=CC=CC=C5N[C@]4([C@](CO1)([C@]2(CC3=O)[H])[H])[H]
Compound: Desoxycabufiline
SMILES: C/C=C\1/CN2CC[C@]34C5=CC(C=6C=C7C(=CC6OC)[C@]89CCN%10C/C(=C\C)/[C@](CCC8%10N7C)([C@]9(C(=O)OC)[H])[H])=C(C=C5N(C)[C@]4(C2C[C@@]1([C@@]3(C(=O)OC)[H])[H])[H])OC
Compound: dregamine
SMILES: CC[C@H]1CN(C)[C@]2(CC=3C4=CC=CC=C4NC3C(C[C@@]1([C@@H]2C(=O)OC)[H])=O)[H]
Compound: Echitamidine
SMILES: O[C@H]([C@@]1(CN2CC[C@@]34C5=CC=CC=C5NC4=C([C@]1(C[C@@H]32)[H])C(=O)OC)[H])C
Compound: Ervafoline
SMILES: CC[C@@]12C[C@]3([C@]4([C@]5(CC)C[C@@]67CC(=C8[C@@](CCN46)(C9=CC=CC=C9N8)[C@@]7(N%10C%11=CC=CC=C%11[C@@]%12(CCN(C[C@@]%13([C@]1(O%13)[H])[H])[C@@]2%12[H])[C@]3%10O5)[H])C(=O)OC)[H])[H]
Compound: Ervatamine
SMILES: CC[C@@]1(CN(C)C[C@]2(CC=3C4=CC=CC=C4NC3C(C[C@@]12[H])=O)C(=O)OC)[H]
Compound: Ervitsine
SMILES: C/C=C\1/CN(C)[C@@]2(C(=C)[C@]1(CC(C3=C2C4=CC=CC=C4N3)=O)[H])[H]
Compound: Geissolaevine
SMILES: CCC1=C(CC(=O)OC)[C@](C=2C3=C(C=CN2)C4=CC=CC=C4N3)(O)OC1=O
Compound: Geissolosimine
SMILES: CC[C@@]1(CN2CC[C@@]34C5=CC=CC=C5N6[C@]4([C@@](CO[C@]6(C7[C@@]/8(C[C@]9(C%10=C(C[C@@]7(N9C\C8=C\C)[H])C%11=CC=CC=C%11N%10)[H])[H])[H])([C@]1(C[C@]32[H])[H])[H])[H])[H]
Compound: Goniomedine A
SMILES: C/C=C\1/CN2CC[C@@]34CC=5C=C6C(=CC5O[C@@]74[C@@]2(C[C@@]1([C@@](C(=O)OC)(N7C8=CC=CC=C83)[H])[H])[H])N[C@]9%10CC[C@@]%11(CC)CCC[N@+]%10(CC[C@@]69O)C%11
Compound: Goniomedine B
SMILES: C/C=C\1/CN2CC[C@@]34CC=5C=C6C=7CCN8CCC[C@](CC)(CCC7NC6=CC5O[C@@]94[C@]2(C[C@]1([C@@](C(=O)OC)(N9C%10=CC=CC=C%103)[H])[H])[H])C8
Compound: Goniomedinone
SMILES: C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N6[C@@]([C@]1(C[C@]2([C@@]36OC=7C=C8C(=CC7C4=O)[C@@]9(CC[N@+]%10%11CCC[C@](CC)(CC[C@@]9%10N8)C%11)O)[H])[H])(C(=O)OC)[H]
Compound: goniomedine A N-oxide
SMILES: C/C=C\1/C[N+]2(CC[C@@]34CC=5C=C6C(=CC5O[C@@]74[C@@]2(C[C@@]1([C@@](C(=O)OC)(N7C8=CC=CC=C83)[H])[H])[H])N[C@]9%10CC[C@@]%11(CC)CCC[N@+]%10(CC[C@@]69O)C%11)[O-]
Compound: Goniomitine
SMILES: CC[C@]12CCCN[C@]1(N3C4=CC=CC=C4C(CCO)=C3CC2)[H]
Compound: Grandilodine B
SMILES: COC(C1C[C@@]23C=CC(N3CCC4(C5=CC=CC=C5N(C(=O)OC)[C@@]14CC2)C(=O)OC)=O)=O
Compound: Holstiine
SMILES: C/C=C\1/CN(C)CC[C@@]23C4=CC=CC=C4N5[C@]3([C@](CO[C@@H](C5=O)O)([C@]1(CC2=O)[H])[H])[H]
Compound: Holstiline
SMILES: C/C=C\1/CN(C)CC[C@@]23C4=CC=CC=C4N5[C@]3([C@](CO[C@@](C5=O)(OC)[H])([C@]1(CC2=O)[H])[H])[H]
Compound: Iboxygaine
SMILES: C[C@@H]([C@@]1(C[C@]2(C[C@]3(C4=C(CCN(C2)[C@@]13[H])C=5C=C(C=CC5N4)OC)[H])[H])[H])O
Compound: Isomalindine
SMILES: C[C@@]1(C2=CN=CC=C2C[C@]3(C4=C(CC[N@+]13C)C5=CC=CC=C5N4)[H])[H]
Compound: isoretuline
SMILES: OC[C@H]1[C@@]2(N(C=3C([C@@]42[C@H]5N(CC4)C\C(\[C@@]1(C5)[H])=C\C)=CC=CC3)C(=O)C)[H]
Compound: Isostrychnopentamine A
SMILES: C=C[C@]1(CN2CCC=3C=4C=CC(=C([C@@]5(CCCN5C)[H])C4NC3[C@@]2(C[C@@]1(C[C@]6(C7=C(CCN6C)C8=CC=CC=C8N7)[H])[H])[H])O)[H]
Compound: Isosungucine
SMILES: C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N6[C@]4(C(=CC([C@]7(C[C@@]89C%10=CC=CC=C%10N%11C(C=C[C@@]([C@]/%12(C[C@@]8(N7C\C%12=C\C)[H])[H])([C@@]9%11[H])[H])=O)[H])C6=O)[C@]1(C[C@@]32[H])[H])[H]
Compound: Lanciferine
SMILES: CC1[C@]2(CN(C)[C@]3(C[C@@]2(C(COC(\C=C\C4=CC=CC=C4)=O)(C(=O)OC)[C@@]56CC(=O)O[C@@]35NC7=CC=CC=C76)[H])[H])O1
Compound: Leuconolam
SMILES: CC[C@@]12CCCN3C(C=C(C4=CC=CC=C4NC(CC1)=O)[C@@]23O)=O
Compound: Leucoridine A
SMILES: CC[C@]1(CN2CC[C@@]34C5=CC=CC=C5N6C[C@@]7(C[C@@]8(C[C@](CC)(N9CC[C@@]%10(C%11=CC=CC=C%11N=C7%10)C89)[H])[H])CC([C@]1(CC32)[H])=C46)[H]
Compound: Lundurine A
SMILES: COC=1C=CC2=C(C1)[C@@]34CCN5C(C=C[C@@]65CC[C@]4([C@H]3C6)N2C(=O)OC)=O
Compound: Malindine
SMILES: C[C@]1(C2=CN=CC=C2C[C@]3(C4=C(CC[N@+]13C)C5=CC=CC=C5N4)[H])[H]