MonarchInit/C3PO huggingface dataset:
Compound: Eudistomin H
SMILES: Brc1ccc2[nH]c3c(nccc3c2c1)C1=NCCC1
Compound: Eudistomin N
SMILES: Brc1ccc2[nH]c3cnccc3c2c1
Compound: N-Hydroxyl-tryptamine
SMILES: ONCCc1c[nH]c2ccccc12
Compound: 5-formyluracil
SMILES: N1C(NC=C(C1=O)C=O)=O
Compound: 3-(2'-Methylthio)ethylmalic acid
SMILES: CSCCC(C(O)C(O)=O)C(O)=O
Compound: 3-(3'-Methylthio)propylmalic acid
SMILES: CSCCCC(C(O)C(O)=O)C(O)=O
Compound: 2-Oxo-6-methylthiohexanoic acid
SMILES: CSCCCCC(=O)C(O)=O
Compound: 2-(4'-Methylthio)butylmalic acid
SMILES: CSCCCCC(O)(CC(O)=O)C(O)=O
Compound: 3-(4'-Methylthio)butylmalic acid
SMILES: CSCCCCC(C(O)C(O)=O)C(O)=O
Compound: 2-Oxo-7-methylthioheptanoic acid
SMILES: CSCCCCCC(=O)C(O)=O
Compound: 2-(5'-Methylthio)pentylmalic acid
SMILES: CSCCCCCC(O)(CC(O)=O)C(O)=O
Compound: Phenylethylmalonamide
SMILES: CCC(C(N)=O)(C(N)=O)c1ccccc1
Compound: 3-(5'-Methylthio)pentylmalic acid
SMILES: CSCCCCCC(C(O)C(O)=O)C(O)=O
Compound: 2-Oxo-8-methylthiooctanoic acid
SMILES: CSCCCCCCC(=O)C(O)=O
Compound: 2-(6'-Methylthio)hexylmalic acid
SMILES: CSCCCCCCC(O)(CC(O)=O)C(O)=O
Compound: 3-(6'-Methylthio)hexylmalic acid
SMILES: CSCCCCCCC(C(O)C(O)=O)C(O)=O
Compound: 2-Oxo-9-methylthiononanoic acid
SMILES: CSCCCCCCCC(=O)C(O)=O
Compound: 2-(7'-Methylthio)heptylmalic acid
SMILES: CSCCCCCCCC(O)(CC(O)=O)C(O)=O
Compound: 3-(7'-Methylthio)heptylmalic acid
SMILES: CSCCCCCCCC(C(O)C(O)=O)C(O)=O
Compound: 2-Oxo-10-methylthiodecanoic acid
SMILES: CSCCCCCCCCC(=O)C(O)=O
Compound: 3-phenylpropional oxime
SMILES: C=1C=CC=CC1CCC=NO
Compound: S-(Phenylacetothiohydroximoyl)-L-cysteine
SMILES: N[C@@H](CS\C(Cc1ccccc1)=N/O)C(O)=O
Compound: Phenylgalactoside
SMILES: OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
Compound: S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine
SMILES: N[C@@H](CS\C(Cc1ccc(O)cc1)=N/O)C(O)=O
Compound: p-Hydroxyphenylacetothiohydroximate
SMILES: O\N=C(/S)Cc1ccc(O)cc1
Compound: p-Hydroxybenzyldesulphoglucosinolate
SMILES: OC[C@H]1O[C@@H](S\C(Cc2ccc(O)cc2)=N/O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: S-(4-Methylthiobutylthiohydroximoyl)-L-cysteine
SMILES: CSCCC\C(SC[C@H](N)C(O)=O)=N\O
Compound: 4-Methylthiobutylthiohydroximate
SMILES: CSCCC\C(S)=N\O
Compound: 3-Methylthiopropyl-desulfoglucosinolate
SMILES: [C@@H]1([C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)O)S/C(/CCCSC)=N\O
Compound: 4-(methylthio)butyldesulfoglucosinolate
SMILES: S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)\C(=N\O)\CCCCSC
Compound: Glucolesquerellin
SMILES: CSCCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O
Compound: 7-Methylthioheptyl glucosinolate
SMILES: CSCCCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O
Compound: 8-Methylthiooctyl glucosinolate
SMILES: CSCCCCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O
Compound: 3-Methylbutyraldehyde oxime
SMILES: CC(C)C\C=N\O
Compound: Glucohirsutin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCCCCS(C)=O
Compound: Glucoarabin
SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCCCCCS(C)=O
Compound: 3-phenyllactate
SMILES: OC(Cc1ccccc1)C([O-])=O
Compound: Glucoaubrietin
SMILES: COc1ccc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS(O)(=O)=O)cc1
Compound: Glucobarbarin
SMILES: OC[C@H]1O[C@@H](SC(CC(O)c2ccccc2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Glucosisymbrin
SMILES: CC(CO)C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O
Compound: AL-294
SMILES: CCOC(=O)C(Cl)Cc1ccc(OCC(C)(C)c2ccccc2)cc1
Compound: AL-321
SMILES: CC(C)(COc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccc1
Compound: Cilazaprilat
SMILES: OC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
Compound: CDP-4-dehydro-3,6-dideoxy-D-glucose epimer
SMILES: C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O
Compound: CDP-ascarylose
SMILES: C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O
Compound: UDP-4-keto-rhamnose
SMILES: C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O
Compound: 7alpha,25-dihydroxy-4-cholesten-3-one
SMILES: [C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(CC4)=O)C[C@H]3O)C)[H])[H])(CC[C@@]2([C@@H](CCCC(O)(C)C)C)[H])[H])C
Compound: 3beta-hydroxycholest-5-en-26-oic acid
SMILES: C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 3beta,7alpha-Dihydroxy-5-cholestenoate
SMILES: C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: (25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA
SMILES: C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[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: (25R)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
SMILES: C[C@H](CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[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]3CC[C@]12C
Compound: (25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
SMILES: C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[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]3CC[C@]12C
Compound: phenylmethanesulfonyl fluoride
SMILES: FS(=O)(=O)Cc1ccccc1
Compound: Nocardicin B
SMILES: N[C@H](CCOc1ccc(cc1)C(=N/O)\C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)C(O)=O
Compound: nocardicin C
SMILES: [C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)O)=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@H](C(O)=O)N)N)=O
Compound: isonocardicin C
SMILES: [C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)O)=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@@H](C(O)=O)N)N)=O
Compound: Nocardicin D
SMILES: N[C@H](CCOc1ccc(cc1)C(=O)C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)C(O)=O
Compound: nocardicin G
SMILES: [C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)O)=O)NC([C@@H](C3=CC=C(C=C3)O)N)=O
Compound: 2-Formyloxymethylclavam
SMILES: O=COC[C@H]1CN2[C@H](CC2=O)O1
Compound: 2-Hydroxymethylclavam
SMILES: OC[C@H]1CN2[C@H](CC2=O)O1
Compound: Clavam-2-carboxylate
SMILES: OC(=O)[C@H]1CN2[C@H](CC2=O)O1
Compound: 8-Hydroxyalanylclavam
SMILES: N[C@@H]([C@H](O)[C@H]1CN2[C@H](CC2=O)O1)C(O)=O
Compound: Alanylclavam
SMILES: N[C@@H](C[C@H]1CN2[C@H](CC2=O)O1)C(O)=O
Compound: 2-Hydroxyethylclavam
SMILES: OCC[C@H]1CN2[C@H](CC2=O)O1
Compound: Clavamycin B
SMILES: NC[C@@H](O)C(O)[C@@H](NC(=O)[C@H](N)C(O)[C@H]1CN2[C@H](CC2=O)O1)C(O)=O
Compound: Clavamycin C
SMILES: NCC(O)C(O)[C@H](N)C(=O)N[C@@H](C(O)[C@H]1CN2[C@H](CC2=O)O1)C(O)=O
Compound: Clavamycin D
SMILES: CC(C)[C@H](N)C(=O)N[C@@H](C(O)[C@H]1CN2[C@H](CC2=O)O1)C(O)=O
Compound: Clavamycin E
SMILES: C[C@H](N)C(=O)N[C@@H](C(O)[C@H]1CN2[C@H](CC2=O)O1)C(O)=O
Compound: NS-5
SMILES: CC[C@@H]1[C@H]2CC(SCCN)=C(N2C1=O)C(O)=O
Compound: Northienamycin
SMILES: NCCSC1=C(N2[C@H](C1)[C@@H](CO)C2=O)C(O)=O
Compound: PS-5
SMILES: N12[C@@]([C@@H](CC)C1=O)(CC(=C2C(O)=O)SCCNC(C)=O)[H]
Compound: PS-6
SMILES: CC(C)[C@@H]1[C@H]2CC(SCCNC(C)=O)=C(N2C1=O)C(O)=O
Compound: Epithienamycin A
SMILES: C[C@H](O)[C@H]1[C@H]2CC(SCCNC(C)=O)=C(N2C1=O)C(O)=O
Compound: phenylpropanolamine
SMILES: C1=CC=CC(=C1)[C@H]([C@H](N)C)O
Compound: OA-6129 B1
SMILES: C[C@H](O)[C@H]1[C@H]2CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)=C(N2C1=O)C(O)=O
Compound: OA-6129 B2
SMILES: C[C@H](O)[C@@H]1[C@H]2CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)=C(N2C1=O)C(O)=O
Compound: OA-6129 D
SMILES: N12[C@@]([C@](C(C)O)(C1=O)[H])(C[C@@H]([C@@H]2C(O)=O)SCCNC(CCNC([C@@H](C(CO)(C)C)O)=O)=O)[H]
Compound: OA-6129 E
SMILES: CC(C)(O)[C@H]1[C@H]2C[C@H](SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)[C@@H](N2C1=O)C(O)=O
Compound: N-Acetylthienamycin
SMILES: C[C@@H](O)[C@@H]1[C@H]2CC(SCCNC(C)=O)=C(N2C1=O)C(O)=O
Compound: Diacetylaminoazotoluene
SMILES: CC(=O)N(C(C)=O)c1ccc(cc1C)\N=N\c1ccccc1C
Compound: Ferrous lactate
SMILES: CC(O)C(=O)O[Fe]OC(=O)C(C)O
Compound: 2-Methoxy-5-nitrophenol
SMILES: COc1ccc(cc1O)[N+]([O-])=O
Compound: 2-Methoxy-4-nitrophenol
SMILES: COc1cc(ccc1O)[N+]([O-])=O
Compound: Cycleanine
SMILES: COc1cc2CCN(C)[C@@H]3Cc4ccc(Oc5c(OC)c(OC)cc6CCN(C)[C@H](Cc7ccc(Oc(c1OC)c23)cc7)c56)cc4
Compound: L-Galacturonic acid calcium salt
SMILES: O[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O
Compound: Zinc lactate
SMILES: CC(O)C(=O)O[Zn]OC(=O)C(C)O
Compound: sakuranin
SMILES: COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1
Compound: methyl hesperidin
SMILES: COc1ccc(cc1OC)[C@@H]1CC(=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: Karounidiol
SMILES: C[C@@]1(CO)CC[C@]2(C)CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)C4=CC[C@@]3(C)[C@@H]2C1
Compound: Clavamycin F
SMILES: CC(=O)NCCC[C@H](N)C(=O)N[C@@H](C(O)[C@H]1CN2[C@H](CC2=O)O1)C(O)=O
Compound: Epithienamycin B
SMILES: C[C@H](O)[C@H]1[C@H]2CC(S\C=C\NC(C)=O)=C(N2C1=O)C(O)=O
Compound: Epithienamycin C
SMILES: C[C@H](O)[C@@H]1[C@H]2CC(SCCNC(C)=O)=C(N2C1=O)C(O)=O
Compound: Epithienamycin F
SMILES: C[C@H](OS(O)(=O)=O)[C@H]1[C@H]2CC(SCCNC(C)=O)=C(N2C1=O)C(O)=O
Compound: Asparenomycin A
SMILES: CC(=O)N\C=C\S(=O)C1=C(N2[C@H](C1)\C(=C(\C)CO)C2=O)C(O)=O
Compound: Penicillin F
SMILES: CC\C=C\CC(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O
Compound: Penicillin K
SMILES: CCCCCCCC(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O
Compound: Penicillin X
SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O
Compound: Chinese gallotannin
SMILES: Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
Compound: o-Methylpsychotrine
SMILES: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(OC)c(OC)cc12
Compound: Shikonin
SMILES: CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
Compound: Acetylshikonin
SMILES: CC(=O)OC(CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
Compound: phenytoin
SMILES: O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1
Compound: Isobutylshikonin
SMILES: CC(C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
Compound: beta,beta-Dimethylacrylshikonin
SMILES: CC(C)=CC[C@@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
Compound: Astrapterocarpan
SMILES: COc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1OC
Compound: Onjisaponin F
SMILES: COc1cc(\C=C\C(=O)O[C@H]2[C@@H](C)O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)([C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)C(O)=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@H]2O)cc(OC)c1OC
Compound: genisteine
SMILES: N12CCCC[C@@]2([C@@H]3CN4CCCC[C@@]4([C@H](C1)C3)[H])[H]
Compound: Soyasapogenol F
SMILES: CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)=C2C1
Compound: Soyasapogenol C
SMILES: CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C=C1
Compound: Soyasapogenol D
SMILES: CO[C@@H]1CC(C)(C)CC2=C3CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C
Compound: Lindenenone
SMILES: Cc1coc2C[C@@]3(C)[C@@H]4C[C@@H]4C(C)=C3C(=O)c12
Compound: Dicentrine
SMILES: COc1cc2C[C@@H]3N(C)CCc4cc5OCOc5c(-c2cc1OC)c34
Compound: Kanokonol
SMILES: CC(C)[C@@H]1CC[C@]2(CO)CCCC(=O)[C@]2(C)C1
Compound: Kanokoside A
SMILES: CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12
Compound: Kanokoside B
SMILES: CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@](O)(CO)[C@@H]12
Compound: Kanokoside C
SMILES: CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12
Compound: Kanokoside D
SMILES: CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@@H](CO)[C@@H]12
Compound: ditrans,polycis-hexaprenyl diphosphate
SMILES: C(\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)C\C(\C)=C/CC\C(\C)=C/CC\C(\C)=C/COP(OP(O)(O)=O)(O)=O
Compound: ditrans,polycis-pentaprenyl diphosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O
Compound: ditrans,polycis-heptaprenyl diphosphate
SMILES: C(\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)C\C(\C)=C/CC\C(\C)=C/CC\C(\C)=C/CC\C(\C)=C/COP(OP(O)(O)=O)(O)=O
Compound: ditrans,polycis-octaprenyl diphosphate
SMILES: C(\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)C\C(\C)=C/CC\C(\C)=C/CC\C(\C)=C/CC\C(\C)=C/CC\C(\C)=C/COP(OP(O)(O)=O)(O)=O
Compound: ditrans,polycis-nonaprenyl diphosphate
SMILES: C(\C=C(\CC\C=C(\CCC=C(C)C)/C)/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/COP(OP(O)(O)=O)(O)=O
Compound: Phlegmarine
SMILES: C[C@@H]1C[C@@H](C[C@@H]2CCCCN2)[C@H]2CCCN[C@@H]2C1
Compound: Dihydrogeranylgeranyl diphosphate
SMILES: CC(=CCC/C(=C/CCC(CCC/C(=C/COP(=O)(OP(=O)(O)O)O)/C)C)/C)C
Compound: Tetrahydrogeranylgeranyl diphosphate
SMILES: CC(CCCC(C)CCC=C(C)C)CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O
Compound: Isomatrine
SMILES: O=C1CCC[C@@H]2[C@@H]3CCCN4CCC[C@H](CN12)[C@H]34
Compound: kurarinol
SMILES: COc1cc(O)c(C[C@@H](CCC(C)(C)O)C(C)=C)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1O
Compound: kuraridinol
SMILES: COc1cc(O)c(CC(CCC(C)(C)O)C(C)=C)c(O)c1C(=O)\C=C\c1ccc(O)cc1O
Compound: (3S,9Z)-1,9-Heptadecadiene-4,6-diyn-3-ol
SMILES: C(#CC/C=C\CCCCCCC)C#C[C@H](C=C)O
Compound: Rehmaionoside A
SMILES: C[C@H](O)\C=C\[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: Rehmaionoside B
SMILES: C[C@@H](O)\C=C\[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: Rehmaionoside C
SMILES: CC(=O)\C=C\[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: Paeonilactone A
SMILES: C[C@@H]1[C@H]2CC(=O)[C@@](C)(O)C[C@H]2OC1=O
Compound: Paeonilactone B
SMILES: C[C@]1(O)C[C@H]2OC(=O)C(=C)[C@H]2CC1=O
Compound: Paeonilactone C
SMILES: C[C@]1(O)C[C@H]2OC(=O)[C@H](COC(=O)c3ccccc3)[C@H]2CC1=O
Compound: Alisol A
SMILES: CC(C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
Compound: Alisol B
SMILES: C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
Compound: Alisol C
SMILES: CC(C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O
Compound: Alismol
SMILES: CC(C)C1=CC2[C@H](CC[C@@]2(C)O)C(=C)CC1
Compound: Nupharamine
SMILES: C[C@@H]1CC[C@H](N[C@H]1CCC(C)(C)O)c1ccoc1
Compound: Parishin B
SMILES: OC[C@H]1O[C@@H](Oc2ccc(COC(=O)CC(O)(CC(O)=O)C(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Parishin C
SMILES: OC[C@H]1O[C@H](Oc2ccc(COC(=O)CC(O)(CC(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)C(O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Methylprotodioscin
SMILES: CO[C@]1(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: Pseudoprotodioscin
SMILES: C[C@H](CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: Asparasaponin II
SMILES: C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: Ophiopogonone A
SMILES: Cc1c(O)cc2occ(Cc3ccc4OCOc4c3)c(=O)c2c1O
Compound: Ophiopogonone B
SMILES: COc1ccc(Cc2coc3cc(O)c(C)c(O)c3c2=O)cc1
Compound: methylophiopogonone A
SMILES: Cc1c(O)c(C)c2occ(Cc3ccc4OCOc4c3)c(=O)c2c1O
Compound: methylophiopogonone B
SMILES: COc1ccc(Cc2coc3c(C)c(O)c(C)c(O)c3c2=O)cc1
Compound: Ophiopogonanone A
SMILES: Cc1c(O)cc2OCC(Cc3ccc4OCOc4c3)C(=O)c2c1O
Compound: Osthenol-7-O-beta-D-gentiobioside
SMILES: CC(C)=CCc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc2ccc(=O)oc12
Compound: D-Galacturonic acid calcium salt
SMILES: O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O[Ca]OC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O
Compound: Fraxidin
SMILES: COc1cc2ccc(=O)oc2c(O)c1OC
Compound: Isofraxidin
SMILES: COc1cc2ccc(=O)oc2c(OC)c1O
Compound: (-)-Deltoin
SMILES: C\C=C(/C)C(=O)OC(C)(C)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1
Compound: Hamaudol
SMILES: Cc1cc(=O)c2c(O)c3C[C@H](O)C(C)(C)Oc3cc2o1
Compound: sec-o-Glucosylhamaudol
SMILES: Cc1cc(=O)c2c(O)c3C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)Oc3cc2o1
Compound: Coryneine
SMILES: C[N+](C)(C)CCc1ccc(O)c(O)c1
Compound: Furanogermenone
SMILES: C[C@H]1CCC=C(C)Cc2occ(C)c2CC1=O
Compound: (4S,5S)-(+)-Germacrone 4,5-epoxide
SMILES: CC(C)=C1C[C@@H]2O[C@@]2(C)CC\C=C(C)/CC1=O
Compound: Zedoarol
SMILES: C[C@H]1CC[C@H]2C(=C)Cc3occ(C)c3C(=O)[C@]12O
Compound: 13-Hydroxygermacrone
SMILES: C\C(CO)=C1/C\C=C(C)\CCC=C(C)CC1=O
Compound: phlorizin
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Curcumenone
SMILES: CC(=O)CC[C@@H]1[C@H]2CC(=C(C)C)C(=O)C[C@@]12C
Compound: Curdione
SMILES: CC(C)[C@@H]1CC(=O)[C@@H](C)CCC=C(C)CC1=O
Compound: Turmerone
SMILES: C[C@@H](CC(=O)C=C(C)C)C1=CCC(C)=CC1
Compound: (8)-Gingerol
SMILES: CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
Compound: (10)-Gingerol
SMILES: CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
Compound: Galanolactone
SMILES: CC1(C)CCC[C@]2(C)[C@@H](C\C=C3/CCOC3=O)[C@]3(CO3)CC[C@@H]12
Compound: Notopterol
SMILES: CC(C)=CC(O)C\C(C)=C\COc1c2ccoc2cc2oc(=O)ccc12
Compound: Cyperotundone
SMILES: CC1CCC2CC3=C(C)C(=O)CC13C2(C)C
Compound: Sugetriol
SMILES: C[C@@H]1[C@@H](O)C[C@@H]2[C@H](O)C3=C(C)[C@@H](O)CC13C2(C)C
Compound: Cnidilin
SMILES: COc1c2occc2c(OCC=C(C)C)c2ccc(=O)oc12
Compound: Sugeonol
SMILES: C[C@@H]1CC[C@@H]2[C@H](O)C3=C(C)C(=O)CC13C2(C)C
Compound: Cyperene
SMILES: CC1CCC2CC3=C(C)CCC13C2(C)C
Compound: Sugeonyl acetate
SMILES: C1=2C3([C@@H](CC[C@H]([C@@H]1OC(C)=O)C3(C)C)C)CC(C2C)=O
Compound: Palmatoside G
SMILES: C[C@@]12C[C@H](OC(=O)[C@@H]1CC[C@]1(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2CC=CC1=O)c1ccoc1
Compound: Isocolumbin
SMILES: C[C@]12C[C@@H](OC(=O)[C@@H]1CC[C@@]1(C)[C@@H]2[C@H]2OC(=O)[C@]1(O)C=C2)c1ccoc1
Compound: N-Methylanthranilamide
SMILES: CNC(=O)c1ccccc1N
Compound: 4-o-Galloylbergenin
SMILES: COc1c(O)cc2C(=O)OC3C(OC(=O)c4cc(O)c(O)c(O)c4)C(O)C(CO)OC3c2c1O
Compound: Capsi-amide
SMILES: CC(C)CCCCCCCCCCCCNC(C)=O
Compound: Phomenone
SMILES: C[C@H]1[C@H](O)CCC2=CC(=O)[C@@]3(O[C@@H]3[C@]12C)C(=C)CO
Compound: Capsianside A
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](OC(=O)C(\C)=C\[C@H](O)C\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H]1O
Compound: gamma-Terpineol
SMILES: CC(C)=C1CCC(C)(O)CC1
Compound: Amaroswerin
SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC[C@@]3(O)[C@H]2C=C)[C@H](OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)[C@@H](O)[C@@H]1O
Compound: 11-o-Galloylbergenin
SMILES: COc1c(O)cc2C(=O)OC3C(O)C(O)C(COC(=O)c4cc(O)c(O)c(O)c4)OC3c2c1O
Compound: Mallotinic acid
SMILES: O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(Oc4c(O)c(O)c(O)cc4C(O)=O)cc3C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O2
Compound: Mallogenin-3-o-alpha-L-rhamnopyranoside
SMILES: C[C@@H]1O[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)[C@H](O)[C@H](O)[C@H]1O
Compound: Panogenin-3-o-alpha-L-rhamnopyranoside
SMILES: C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[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)[C@H](O)[C@H](O)[C@H]1O
Compound: Coroglaucigenin-3-o-alpha-L-rhamnopyranoside
SMILES: C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H](O)[C@H](O)[C@H]1O
Compound: Corotoxigenin-3-O-alpha-L-rhamnopyranoside
SMILES: C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H](O)[C@H](O)[C@H]1O
Compound: Boivinide A
SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: phorbol
SMILES: C=1[C@@]2([C@@]([C@]3([C@@](C(=O)C(=C3)C)(CC1CO)O)[H])([C@H](C)[C@H]([C@@]4([C@]2(C4(C)C)[H])O)O)O)[H]
Compound: Rengyol
SMILES: OCC[C@@]1(O)CC[C@H](O)CC1
Compound: beta-Hydroxyacteoside
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCC(O)c3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Compound: (-)-Pinoresinol glucoside
SMILES: COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1
Compound: plantagoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Metoxadiazone
SMILES: COc1nn(-c2ccccc2OC)c(=O)o1
Compound: Gambirtannine
SMILES: COC(=O)c1cccc2CN3CCc4c([nH]c5ccccc45)C3=Cc12
Compound: Cylindrin
SMILES: CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3C2=CC[C@]2(C)[C@H]4CC[C@@H](C(C)C)[C@]4(C)CC[C@@]32C)C1(C)C
Compound: Aplotaxene
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCC=C
Compound: Sibiricoside A
SMILES: COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O
Compound: Sibiricoside B
SMILES: CC1C2C(CC3(O)C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11OCC(C)CC1O
Compound: Chikusetsusaponin III
SMILES: CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C
Compound: Chikusetsusaponin Ia
SMILES: CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3CCC21C
Compound: Chikusetsusaponin Ib
SMILES: CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C7O)C(O)C6O)C(=O)OC6OC(O)C(O)C(O)C6CO)C(C)(C)C5CCC34C)C2C1)C(O)=O
Compound: Akeboside Stf
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(O)=O)[C@]3(C)CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: Akeboside Std
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Compound: Akeboside Ste
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(O)=O)C3(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-gamma-D-glutamyl-L-lysyl-(L-alanyl-L-alanyl)-D-alanyl-D-alanine
SMILES: [C@@H]1([C@@H]([C@H](OC([C@@H]1NC(C)=O)OP(OP(OC\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(\CC\C=C(\CCC=C(C)C)/C)/C)(O)=O)(O)=O)CO)O[C@H]2[C@@H]([C@H]([C@H](O)[C@H](O2)CO)O)NC(C)=O)OC(C(N[C@H](C(NC(CCC(N[C@H](C(N[C@@H](C(N[C@@H](C(O)=O)C)=O)C)=O)CCCCNC([C@@H](NC([C@@H](N)C)=O)C)=O)=O)C(O)=O)=O)C)=O)C
Compound: Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-gamma-D-glutamyl-L-lysyl-(L-alanyl)-D-alanyl-D-alanine
SMILES: [C@@H]1([C@@H]([C@H](OC([C@@H]1NC(C)=O)OP(OP(OC\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(\CC\C=C(\CCC=C(C)C)/C)/C)(O)=O)(O)=O)CO)O[C@H]2[C@@H]([C@H]([C@H](O)[C@H](O2)CO)O)NC(C)=O)OC(C(N[C@H](C(NC(CCC(N[C@H](C(N[C@@H](C(N[C@@H](C(O)=O)C)=O)C)=O)CCCCNC([C@@H](N)C)=O)=O)C(O)=O)=O)C)=O)C
Compound: Condurango glycoside A
SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)\C=C\c3ccccc3)[C@]3(C)[C@H](CC[C@]43O)C(C)=O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1
Compound: multinoside A
SMILES: C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: Zizybeoside I
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Zizybeoside II
SMILES: OC[C@@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Compound: Coixenolide
SMILES: CCCCCC\C=C\CCCCCCCCCC(=O)O[C@@H](C)[C@@H](C)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: Lotusine
SMILES: COc1cc2[C@@H](Cc3ccc(O)cc3)[N+](C)(C)CCc2cc1O
Compound: Bluensidine 6-phosphate
SMILES: NC(=N)N[C@H]1[C@H](O)[C@@H](OC(N)=O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O
Compound: Bluensomycin
SMILES: CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(N)=O)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)CO
Compound: 2-epi-Streptamine
SMILES: N[C@H]1[C@@H](O)[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Actinamine
SMILES: CN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC)[C@H]1O
Compound: 3-Keto-scyllo-inosamine
SMILES: N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O
Compound: myo-inosose-5
SMILES: O[C@@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O
Compound: neo-Inosamine-2
SMILES: N[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: Xylostasin
SMILES: NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Compound: (S)-corytuberine
SMILES: C1=2C=3[C@@](N(CC1)C)(CC4=C(C3C(=C(C2)OC)O)C(=C(C=C4)OC)O)[H]
Compound: Uncarine A
SMILES: COC(=O)C1=CO[C@H](C)[C@H]2CN3CC[C@]4([C@@H]3C[C@H]12)C(=O)Nc1ccccc41
Compound: Uncarine B
SMILES: COC(=O)C1=CO[C@H](C)[C@H]2CN3CC[C@@]4([C@@H]3C[C@H]12)C(=O)Nc1ccccc41
Compound: Uncarine C
SMILES: COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4([C@@H]3C[C@H]12)C(=O)Nc1ccccc41
Compound: Uncarine D
SMILES: COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@]4([C@H]3C[C@H]12)C(=O)Nc1ccccc41
Compound: Uncarine E
SMILES: COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@]4([C@@H]3C[C@H]12)C(=O)Nc1ccccc41
Compound: Uncarine F
SMILES: COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4([C@H]3C[C@H]12)C(=O)Nc1ccccc41
Compound: Methylarbutin
SMILES: COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Compound: multiflorin B
SMILES: C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: Kikkanol A
SMILES: CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CCC(=C)[C@]2(O)[C@@H]1O
Compound: phosalone
SMILES: CCOP(=S)(OCC)SCn1c2ccc(Cl)cc2oc1=O
Compound: Kikkanol B
SMILES: CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC=C(CO)C2=C1
Compound: Kikkanol C
SMILES: CC(C)[C@@H]1C[C@H]2C(C=O)=CCC[C@]2(C)[C@H](O)[C@@H]1O
Compound: Kikkanol D
SMILES: CC(C)[C@@H]1CC\C(CO)=C/CCC(=C)[C@@H](O)[C@@H]1O
Compound: Kikkanol E
SMILES: CC(C)[C@@H]1CC\C(C=O)=C/CCC(=C)[C@@H](O)[C@@H]1O
Compound: Kikkanol F
SMILES: CC(C)[C@@H]1CC\C(CO)=C\CCC(=C)[C@@H](O)[C@@H]1O
Compound: Chrysantherol
SMILES: CC(=C)C1CCC2(C)CCC3OC1C2(O)C3=C
Compound: Chrysanthetriol
SMILES: CC(C)(O)[C@@H]1CCC(=C)[C@@H](O)CCC(=C)[C@@H](O)C1
Compound: chrysanthemol
SMILES: C1(C(C1C=C(C)C)CO)(C)C
Compound: Indicumenone
SMILES: CC1=CC[C@@H](CC1=O)[C@](C)(O)C\C=C\C(C)(C)O
Compound: 1-Octen-3-ol-3-o-beta-D-xylopyranosyl(1->6)-beta-D-glucopyranoside
SMILES: CCCCCC(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C=C
Compound: Kukoamine A
SMILES: Oc1ccc(CCC(=O)NCCCNCCCCNCCCNC(=O)CCc2ccc(O)c(O)c2)cc1O
Compound: Kukoamine B
SMILES: NCCCN(CCCCNCCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1
Compound: Kukoamine C
SMILES: NCCCN(CCCCN(CCCN)C(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1
Compound: Kukoamine D
SMILES: NCCCNCCCCN(CCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1
Compound: 10-(beta-Dimethylaminopropionyl)phenothiazine
SMILES: CC(N(C)C)C(=O)N1c2ccccc2Sc2ccccc12
Compound: Epomediol
SMILES: CC1(C)OC2(C)C(O)CC1CC2O
Compound: (-)-Pulegone
SMILES: C[C@H]1CCC(=C(C)C)C(=O)C1
Compound: cinnamtannin A2
SMILES: O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: Cinnamtannin A3
SMILES: O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6c([C@@H]7[C@@H](O)[C@H](Oc8cc(O)cc(O)c78)c7ccc(O)c(O)c7)c(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: Cinnamtannin B2
SMILES: O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6c([C@@H]7[C@@H](O)[C@H](Oc8cc(O)cc(O)c78)c7ccc(O)c(O)c7)c(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: Cinnamtannin D2
SMILES: O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6c([C@@H]7[C@@H](O)[C@H](Oc8cc(O)cc(O)c78)c7ccc(O)c(O)c7)c(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: Schizonepetoside A
SMILES: CC1CCC(\C(C)=C\OC2OC(CO)C(O)C(O)C2O)C(=O)C1
Compound: Schizonepetoside B
SMILES: CC1CCC(C(=O)C1)C1(C)COC2OC(CO)C(O)C(O)C2O1
Compound: Schizonepetoside C
SMILES: CC1CC\C(=C(\C)COC2OC(CO)C(O)C(O)C2O)C(=O)C1
Compound: Schizonepetoside D
SMILES: CC1CCC(C(=C)COC2OC(CO)C(O)C(O)C2O)C(=O)C1
Compound: Schizonepetoside E
SMILES: CC1CCC(C(=O)C1)C(C)(O)COC1OC(CO)C(O)C(O)C1O
Compound: Cinncassiol C3
SMILES: CC(C)[C@@]1(O)CC(=O)[C@]2(C)C[C@]3(O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]24O)C(=O)[C@]13C
Compound: Cinncassiol C2
SMILES: CC(C)C1=CC(=O)[C@]2(C)C[C@]3(O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]24O)C(=O)[C@]13C
Compound: Cinncassiol C1
SMILES: C[C@@H](CO)C1=CC(=O)[C@]2(C)C[C@]3(O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]24O)C(=O)[C@]13C
Compound: ursocholic acid
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C
Compound: Cinncassiol A
SMILES: CC(CO)C1=C(C)[C@@]2(O)[C@@](O)(C1)[C@@]1(C)CC(=O)O[C@@]22[C@H](O)[C@@H](C)CC[C@]12O
Compound: 12-Epideoxycholic acid
SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
Compound: alpha-muricholic acid
SMILES: C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O
Compound: hyocholic acid
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)[H])C
Compound: Vulpecholate
SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C
Compound: alpha-Phocaecholic acid
SMILES: C[C@H](C[C@@H](O)C(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: Cinncassiol D1
SMILES: CC(CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@]2(C)[C@H]2CC[C@](C)(O)[C@@H]42)[C@@]13C
Compound: Cinncassiol D2
SMILES: CC(CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@]2(C)[C@@]2(O)CC[C@](C)(O)[C@@H]42)[C@@]13C
Compound: beta-Phocaecholate
SMILES: C[C@H](C[C@@H](O)C(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]3CC[C@]12C
Compound: Cinncassiol D3
SMILES: CC(CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@]2(C)[C@@]2(O)C[C@H](O)C(C)[C@@H]42)[C@@]13C
Compound: Cinncassiol D4
SMILES: CC(C)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@]2(C)[C@@]2(O)C[C@H](O)[C@@H](C)[C@@H]42)[C@@]13C
Compound: Bitocholate
SMILES: C[C@H](C[C@@H](O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Compound: isolithocholic acid
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C
Compound: Cinncassiol E
SMILES: CC(C)[C@]12C[C@@]3(O)[C@]4(C)C1C1(O)O[C@](O)([C@]5(O)[C@H](C)CC[C@]45O)[C@@]3(O)[C@]1(C)O2
Compound: isodeoxycholic acid
SMILES: C1CC[C@@]2([C@](C1)([C@@]3([C@@]([C@@H](C2)O)([C@]4([C@]([C@H](C3)O)([C@](CC4)([C@H](C)CCC(O)=O)[H])C)[H])[H])[H])C)[H]
Compound: 3-phenylpropyl acetate
SMILES: C(CCOC(C)=O)C1=CC=CC=C1
Compound: Allochenodeoxycholate
SMILES: C[C@H](CCC(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]3CC[C@]12C
Compound: 2-Phenylpropyl acetate
SMILES: CC(COC(C)=O)c1ccccc1
Compound: 1-Phenylpropyl acetate
SMILES: CCC(OC(C)=O)c1ccccc1
Compound: avicholic acid
SMILES: [H][C@]1([C@H](C)CCC(O)=O)[C@H](O)C[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
Compound: Haemulcholate
SMILES: C[C@H]([C@@H](O)CC(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]3CC[C@]12C
Compound: Chryso-obtusin
SMILES: COc1cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c(OC)c1OC
Compound: norrubrofusarin
SMILES: C12=C(C(=C3C(=C1)OC(=CC3=O)C)O)C(=CC(=C2)O)O
Compound: Torachrysone
SMILES: COc1cc(O)c2c(O)c(C(C)=O)c(C)cc2c1
Compound: Cassiaside B2
SMILES: COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(cc2c1)oc(C)cc3=O
Compound: neocarthamin
SMILES: OC[C@H]1O[C@@H](Oc2c(O)c(O)cc3O[C@@H](CC(=O)c23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Magnoloside A
SMILES: CC1OC(OC2C(OCCc3ccc(O)c(O)c3)OC(CO)C(O)C2OC(=O)\C=C\c2ccc(O)c(O)c2)C(O)C(O)C1O
Compound: Magnoloside B
SMILES: CC1OC(OC2C(OCCc3ccc(O)c(O)c3)OC(COC3OC(CO)C(O)C(O)C3O)C(O)C2OC(=O)\C=C\c2ccc(O)c(O)c2)C(O)C(O)C1O
Compound: Magnoloside C
SMILES: CC1OC(OC2C(OCCc3ccc(O)c(O)c3)OC(COC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2OC(=O)\C=C\c2ccc(O)c(O)c2)C(O)C(O)C1O
Compound: Neoarctin A
SMILES: COc1ccc(CC2COC(=O)C2Cc2ccc(Oc3ccc(CC4C(Cc5cc(OC)c(O)c(OC)c5)COC4=O)cc3OC)c(OC)c2)cc1OC
Compound: Neoarctin B
SMILES: COc1cc(CC2C(Cc3ccc(c(OC)c3)-c3ccc(CC4COC(=O)C4Cc4cc(OC)c(O)c(OC)c4)cc3OC)COC2=O)cc(OC)c1O
Compound: Lappaol A
SMILES: COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1
Compound: Lappaol B
SMILES: COc1cc(C[C@@H]2[C@@H](Cc3ccc(OC)c(OC)c3)COC2=O)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1
Compound: Lappaol C
SMILES: COc1cc(C[C@@H]2[C@@H](Cc3cc(OC)c(O)c(c3)C(CO)C(O)c3ccc(O)c(OC)c3)COC2=O)ccc1O
Compound: allodeoxycholic acid
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C
Compound: 4-(4-Hydroxyphenyl)-2-butanol
SMILES: CC(O)CCc1ccc(O)cc1
Compound: Gentamicin A2
SMILES: N[C@H]1C[C@@H](N)[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
Compound: Gentamicin X2
SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)OC[C@]1(C)O
Compound: Antibiotic JI-20A
SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)OC[C@]1(C)O
Compound: Antibiotic JI-20B
SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H]([C@@H](C)N)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)OC[C@]1(C)O
Compound: Gentamicin C2b
SMILES: CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1
Compound: Fortimicin B
SMILES: CN[C@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2N)[C@H](C)N)[C@@H](N)[C@H](O)[C@@H]1OC
Compound: Sannamycin A
SMILES: CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CN)O1
Compound: Sannamycin B
SMILES: CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@H](OC)[C@@H](NC)[C@H]2O)O1
Compound: Paromomycin II
SMILES: NC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Compound: Dehydrofalcarinol
SMILES: O[C@H](C=C)C#CC#CC\C=C/CCCCCC=C
Compound: 5-Phenyl-1,3-pentadiyne
SMILES: C#CC#CCc1ccccc1
Compound: Sulfamethoxazole sodium
SMILES: [Na+].Cc1conc1[N-]S(=O)(=O)c1ccc(N)cc1
Compound: Tenitramine
SMILES: [O-][N+](=O)OCCN(CCO[N+]([O-])=O)CCN(CCO[N+]([O-])=O)CCO[N+]([O-])=O
Compound: Narcobarbital
SMILES: CC(C)C1(CC(Br)=C)C(=O)NC(=O)N(C)C1=O
Compound: Metabutethamine
SMILES: CC(C)CNCCOC(=O)c1cccc(N)c1
Compound: Ethadione
SMILES: CCN1C(=O)OC(C)(C)C1=O
Compound: Heptabarbital
SMILES: CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1
Compound: beta-muricholic acid
SMILES: C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O
Compound: omega-muricholic acid
SMILES: C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@H]([C@@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O
Compound: Idanpramine
SMILES: COc1ccc(cc1)C1(NC(=O)N(CCN2CCCCC2)C1=O)c1ccc(OC)cc1
Compound: Nicofetamide
SMILES: O=C(NC(Cc1ccccc1)c1ccccc1)c1cccnc1
Compound: Piperidione
SMILES: CCC1(CC)C(=O)CCNC1=O
Compound: Sodium folinate
SMILES: [Na+].Nc1nc(=O)c2N(C=O)C(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C([O-])=O)CNc2[nH]1
Compound: Magnesium peroxide
SMILES: [Mg++].[O-][O-]
Compound: 7-Oxateasterone
SMILES: CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
Compound: Acetoxolone
SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(CC[C@]4(C)CC[C@@]32C)C(O)=O)C1(C)C
Compound: allocholic acid
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C
Compound: 1-(4-Hydroxyphenyl)-1-decene-3,5-dione
SMILES: CCCCC\C(O)=C\C(=O)\C=C\c1ccc(O)cc1
Compound: 1-(3,4-Dihydroxyphenyl)-1-decene-3,5-dione
SMILES: CCCCC\C(O)=C\C(=O)\C=C\c1ccc(O)c(O)c1
Compound: 1-Dehydro-[6]-gingerdione
SMILES: CCCCC\C(O)=C\C(=O)\C=C\c1ccc(O)c(OC)c1
Compound: 5-Hydroxy-1-(4-hydroxyphenyl)-3-decanone
SMILES: CCCCCC(O)CC(=O)CCc1ccc(O)cc1
Compound: 1-(3,4-Dihydroxyphenyl)-5-hydroxy-3-decanone
SMILES: CCCCCC(O)CC(=O)CCc1ccc(O)c(O)c1
Compound: Curcumin monoglucoside
SMILES: COc1cc(\C=C\C(O)=C\C(=O)\C=C\c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O
Compound: Curcumin diglucoside
SMILES: COc1cc(\C=C\C(=O)\C=C(O)\C=C\c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: cyclo-Dopa-glucuronylglucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc3C[C@H](Nc3cc2O)C(O)=O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O
Compound: Dopaxanthin quinone
SMILES: OC(=O)[C@H](CC1=CC(=O)C(=O)C=C1)\N=C/C=C1C[C@H](NC(=C\1)C(O)=O)C(O)=O
Compound: 3-Methoxytyramine-betaxanthin
SMILES: COc1cc(CC\N=C/C=C2C[C@H](NC(=C\2)C(O)=O)C(O)=O)ccc1O
Compound: 2-Descarboxy-betanidin
SMILES: OC(=O)[C@@H]1CC(=C\C=[N+]2/CCc3cc(O)c(O)cc23)/C=C(N1)C(O)=O
Compound: 1-O-feruloyl-beta-D-glucose
SMILES: C1(=CC=C(C(=C1)OC)O)/C=C/C(O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)=O
Compound: Glabric acid
SMILES: CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)([C@H](O)C[C@]3(C)CC[C@@]12C)C(O)=O
Compound: Sarcostin
SMILES: C[C@H](O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@@]21O
Compound: Lithospermoside
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)C=C\C2=C\C#N)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Gambiriin A1
SMILES: O[C@@H](Cc1c(O)cc(O)cc1O)[C@H](c1ccc(O)c(O)c1)c1c(O)cc(O)c2C[C@H](O)[C@H](Oc12)c1ccc(O)c(O)c1
Compound: Gambiriin A2
SMILES: O[C@@H](Cc1c(O)cc(O)cc1O)[C@H](c1ccc(O)c(O)c1)c1c(O)cc(O)c2C[C@H](O)[C@@H](Oc12)c1ccc(O)c(O)c1
Compound: Gambiriin A3
SMILES: O[C@@H](Cc1c(O)cc(O)cc1O)[C@H](c1ccc(O)c(O)c1)c1c(O)cc2O[C@@H]([C@@H](O)Cc2c1O)c1ccc(O)c(O)c1
Compound: Gambiriin B1
SMILES: O[C@H]1Cc2c(O)cc3O[C@@H](Cc4c(O)cc(O)cc4O)[C@@H](c3c2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
Compound: Gambiriin B2
SMILES: O[C@H]1Cc2c(O)cc3O[C@@H](Cc4c(O)cc(O)cc4O)[C@@H](c3c2O[C@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
Compound: Gambiriin B3
SMILES: O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc1O[C@H](Cc3c(O)cc(O)cc3O)[C@@H](c1c2O)c1ccc(O)c(O)c1
Compound: Aloinoside A
SMILES: C[C@@H]1O[C@@H](OCc2cc(O)c3C(=O)c4c(O)cccc4[C@H](C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c2)[C@H](O)[C@H](O)[C@H]1O
Compound: Aloinoside B
SMILES: C[C@@H]1O[C@@H](OCc2cc(O)c3C(=O)c4c(O)cccc4[C@@H](C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c2)[C@H](O)[C@H](O)[C@H]1O
Compound: 2''-o-p-Coumaroylaloesin
SMILES: CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\c3ccc(O)cc3)c2o1
Compound: 3,5-Dimethoxyallylbenzene
SMILES: COc1cc(CC=C)cc(OC)c1
Compound: Capillanol
SMILES: CC(O)CC#CCc1ccccc1
Compound: pectolinarigenin
SMILES: COc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(O)cc2o1
Compound: cirsimaritin
SMILES: COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)cc1
Compound: 6-Demethoxycapillarisin
SMILES: Oc1ccc(Oc2cc(=O)c3c(O)cc(O)cc3o2)cc1
Compound: arcapillin
SMILES: COc1cc(c(O)cc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1
Compound: eupatolitin
SMILES: COc1cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c(O)c1OC
Compound: Capillartemisin A
SMILES: CC(C)=CCc1cc(\C=C\C(O)=O)cc(C\C=C(/C)CO)c1O
Compound: Dehydrocorydaline
SMILES: COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4c(C)c3-c2cc1OC
Compound: Capillartemisin B
SMILES: CC(C)=CCc1cc(\C=C\C(O)=O)cc(C\C=C(\C)CO)c1O
Compound: Norcapillene
SMILES: CC#CC#Cc1ccccc1
Compound: Dimethyl suberate
SMILES: COC(=O)CCCCCCC(=O)OC
Compound: Clemaphenol A
SMILES: COc1ccc(cc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(OC)c(O)c1
Compound: polygonimitin B
SMILES: Cc1cc2oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(=O)c2cc1C
Compound: Citreorosein
SMILES: OCc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
Compound: Questinol
SMILES: COc1cc(O)cc2C(=O)c3cc(CO)cc(O)c3C(=O)c12
Compound: Lappaol D
SMILES: COc1cc(ccc1O)C(O)C(CO)c1cc(CC2C(Cc3ccc(OC)c(OC)c3)COC2=O)cc(OC)c1O
Compound: Gomisin B
SMILES: COc1cc2[C@H](OC(=O)C(\C)=C/C)[C@@](C)(O)[C@@H](C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Compound: 2,4,5-Trimethoxy-1-allylbenzene
SMILES: COc1cc(OC)c(OC)cc1CC=C
Compound: 3,4,5-Trimethoxytoluene
SMILES: COc1cc(C)cc(OC)c1OC
Compound: 2,4,5-Trimethoxytoluene
SMILES: COc1cc(OC)c(OC)cc1C
Compound: (+/-)-Asarinol A
SMILES: CC1=C[C@@H](O)[C@H]2[C@@H](C1=O)C2(C)C
Compound: (+/-)-Asarinol B
SMILES: CC1(C)[C@H]2[C@@H]3O[C@@H]3[C@](C)(O)C(=O)[C@@H]12
Compound: Hexahydrocurcumin
SMILES: COc1cc(CCC(O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O
Compound: Hydroxy-gamma-sanshool
SMILES: C\C=C\C=C\C=C/CC\C=C\C=C\C(=O)NCC(C)(C)O
Compound: spinosin
SMILES: COc1cc2oc(cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1ccc(O)cc1
Compound: Dehydrozingerone
SMILES: COc1cc(\C=C\C(C)=O)ccc1O
Compound: Norvisnagin
SMILES: Cc1cc(=O)c2c(O)c3ccoc3cc2o1
Compound: Magnosalin
SMILES: COc1cc(OC)c(cc1OC)[C@@H]1[C@H](C)[C@@H](C)[C@H]1c1cc(OC)c(OC)cc1OC
Compound: Dioxation
SMILES: CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC
Compound: Nigakinone
SMILES: COc1c(O)c(=O)n2c3ccccc3c3ccnc1c23
Compound: Zhebeinine
SMILES: C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O
Compound: Cryptogenin
SMILES: C[C@@H](CO)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: Sinactine
SMILES: COc1cc2CCN3Cc4c5OCOc5ccc4CC3c2cc1OC
Compound: Isosinomenine
SMILES: COC1=C[C@@]23CCN(C)[C@@H](Cc4ccc(OC)c(O)c24)[C@H]3CC1=O
Compound: Menisdaurilide
SMILES: O[C@H]1C[C@H]2OC(=O)C=C2C=C1
Compound: Simiarenol
SMILES: CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]21C
Compound: Ephedroxane
SMILES: C[C@H]1[C@H](OC(=O)N1C)c1ccccc1
Compound: (+)-N-methylpseudoephedrine
SMILES: C[C@@H]([C@@H](O)c1ccccc1)N(C)C
Compound: alpha-Allokainic acid
SMILES: CC(=C)[C@@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O
Compound: Isozaluzanin C
SMILES: O[C@@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C
Compound: Isodehydrocostus lactone
SMILES: CC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C
Compound: (+)-nootkatone
SMILES: [C@@]12(C(CC[C@H](C1)C(C)=C)=CC(C[C@H]2C)=O)C
Compound: beta-nootkatol
SMILES: C12=C[C@H](C[C@H]([C@@]1(C[C@@H](CC2)C(=C)C)C)C)O
Compound: Coixinden A
SMILES: COC1=CC(=O)c2ccc(OC)cc12
Compound: Coixinden B
SMILES: COC1=CC(O)(C(C)=O)c2ccc(OC)cc12
Compound: Scabraside
SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(=O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
Compound: Rindoside
SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC[C@@]3(O)[C@H]2C=C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
Compound: Dihydroabietic acid
SMILES: CC(C)[C@@H]1CC[C@H]2C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(O)=O)=C1
Compound: Scopoloside I
SMILES: CC1C2C(OC11OCC(C)CC1O)C(O)C1C3CC=C4CC(CCC4(C)C3CCC21C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O
Compound: Scopoloside II
SMILES: CC1C2C(OC11OCC(C)CC1O)C(O)C1C3CC=C4CC(CCC4(C)C3CCC21C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
Compound: Nordephrine
SMILES: CC(N)C(O)c1ccc(O)c(O)c1
Compound: 2-Pyridinemethanamine
SMILES: NCc1ccccn1
Compound: Thiazolylethylamine
SMILES: NCCc1nccs1
Compound: Dimaprit
SMILES: CN(C)CCCSC(N)=N
Compound: Immepip
SMILES: C(C1CCNCC1)c1c[nH]cn1
Compound: Thioperamide
SMILES: S=C(NC1CCCCC1)N1CCC(CC1)c1c[nH]cn1
Compound: Cysteinyldopa
SMILES: N[C@@H](CSc1cc(C[C@H](N)C(O)=O)cc(O)c1O)C(O)=O
Compound: indole-5,6-quinone-2-carboxylic acid
SMILES: OC(=O)C1=CC2=CC(=O)C(=O)C=C2N1
Compound: 10-Hydroxycamptothecin
SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)cc4cc3Cn1c2=O
Compound: Rhizocticin B
SMILES: CC(C)C(N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](\C=C/CP(O)(O)=O)C(O)=O
Compound: 2-Oxo-4-phosphonobutanoate
SMILES: OC(=O)C(=O)CCP(O)(O)=O
Compound: FR 900098
SMILES: CC(=O)N(O)CCCP(O)(O)=O
Compound: Formylphosphonate
SMILES: OP(O)(=O)C=O
Compound: Rhizocticin A
SMILES: N[C@@H](CCCNC(N)=N)C(=O)N[C@H](C(O)=O)\C=C/CP(O)(O)=O
Compound: Carboxyphosphonopyruvate
SMILES: OC(=O)C(=O)CP(O)(=O)C(O)=O
Compound: 2-phosphinomethylmalic acid
SMILES: C(C(CP(=O)(O)[H])(C(O)=O)O)C(O)=O
Compound: Deamino-alpha-keto-demethylphosphinothricin
SMILES: OC(=O)C(=O)CCP(O)=O
Compound: N-Acetyldemethylphosphinothricin
SMILES: CC(=O)N[C@@H](CCP(O)=O)C(O)=O
Compound: N-Acetyldemethylphosphinothricin tripeptide
SMILES: C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCP(O)=O)NC(C)=O)C(O)=O
Compound: N-Acetylbialaphos
SMILES: C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCP(C)(O)=O)NC(C)=O)C(O)=O
Compound: Grandifloric acid
SMILES: C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C(=C)[C@@H]3O)C(O)=O
Compound: irigenin
SMILES: COc1cc(cc(O)c1OC)-c1coc2cc(O)c(OC)c(O)c2c1=O
Compound: Irisflorentin
SMILES: COc1cc(cc(OC)c1OC)-c1coc2cc3OCOc3c(OC)c2c1=O
Compound: alpha-L-Rhamnosyl-(1->3)-alpha-D-galactosyl-diphosphoundecaprenol
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\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)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: Rhizocticin C
SMILES: CCC(C)C(N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](\C=C/CP(O)(O)=O)C(O)=O
Compound: Rhizocticin D
SMILES: CC(C)CC(N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](\C=C/CP(O)(O)=O)C(O)=O
Compound: Demethylphosphinothricin
SMILES: N[C@@H](CCP(O)=O)C(O)=O
Compound: Colchicoside
SMILES: COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c1OC
Compound: Pilocarpidine
SMILES: CC[C@H]1[C@@H](Cc2cnc[nH]2)COC1=O
Compound: trans-Lachnophyllol
SMILES: CCCC#CC#C\C=C\CO
Compound: Bluensidine
SMILES: NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC(N)=O)[C@H]1O
Compound: kasugamycin
SMILES: C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(O)=O
Compound: Minosaminomycin
SMILES: CC(C)C[C@H](NC(=O)N[C@@H](C[C@@H]1CNC(=N)N1)C(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](N)C[C@@H]2N)[C@H](O)[C@H]1O)C(O)=O
Compound: Spenolimycin
SMILES: CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)C=C3OC)O[C@@H]2[C@H]1O
Compound: Fortimicin FU-10
SMILES: N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
Compound: Fortimicin AO
SMILES: CN[C@H]1[C@H](O)[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O
Compound: Fortimicin KL1
SMILES: CN[C@H]1[C@H](O)[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O
Compound: Fortimicin AP
SMILES: CN[C@H]1[C@H](O)[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@@H](CC[C@H]2N)[C@H](C)N)[C@@H]1O
Compound: Fortimicin KH
SMILES: CN[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2N)[C@H](C)N)[C@@H](N)[C@H](O)[C@H]1OC
Compound: Fortimicin KR
SMILES: CN[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2N)[C@H](C)N)[C@@H](N)[C@H](O)[C@@H]1OC
Compound: 1-epi-Fortimicin B
SMILES: CN[C@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2N)[C@H](C)N)[C@H](N)[C@H](O)[C@@H]1OC
Compound: Formimidoyl-fortimicin A
SMILES: CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@@H](CC[C@H]2N)[C@H](C)N)[C@H](O)[C@@H]1N(C)C(=O)CNC=N
Compound: 1-Epidactimicin
SMILES: CO[C@H]1[C@@H](O)[C@@H](N)[C@@H](O[C@H]2O[C@@H](CC[C@H]2N)[C@H](C)N)[C@H](O)[C@@H]1N(C)C(=O)CNC=N