MonarchInit/C3PO huggingface dataset:
Compound: 3-Amino-5,7-dimethyl-1-adamantanol
SMILES: OC12CC3(CC(CC(N)(C3)C1)(C2)C)C
Compound: Alpertine
SMILES: O(C(=O)C=1NC=2C(C1CCN3CCN(CC3)C4=CC=CC=C4)=CC(OC)=C(OC)C2)CC
Compound: 2,3-Bis(octanoyloxy)propanimidic acid
SMILES: O(C(=O)CCCCCCC)C(COC(=O)CCCCCCC)C(=O)N
Compound: lumichrome
SMILES: Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C
Compound: Succinobucol
SMILES: S(C1=CC(C(C)(C)C)=C(OC(=O)CCC(O)=O)C(C(C)(C)C)=C1)C(SC2=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C2)(C)C
Compound: 4-tert-Octylphenol monoethoxylate
SMILES: O(C1=CC=C(C(CC(C)(C)C)(C)C)C=C1)CCO
Compound: Trecetilide
SMILES: S(=O)(=O)(NC1=CC=C([C@@H](O)CCCN(CCCCCC(F)(C)C)CC)C=C1)C
Compound: Triacetonamine
SMILES: O=C1CC(NC(C1)(C)C)(C)C
Compound: N-(2,6,10,14-Tetramethylpentadecanoyl)glycine
SMILES: O=C(NCC(O)=O)C(CCCC(CCCC(CCCC(C)C)C)C)C
Compound: Flumezapine
SMILES: S1C=2NC3=C(N=C(N4CCN(CC4)C)C2C=C1C)C=C(F)C=C3
Compound: 6,8-Dihydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-1H-isochromen-1-one
SMILES: O1C(C[C@H](O)CC(=O)C)=CC=2C(C1=O)=C(O)C=C(O)C2
Compound: Aganepag isopropyl
SMILES: S1C(CCC[C@@H]2N(C(=O)CC2)C3=CC=C([C@@H](O)CCCCC)C=C3)=CC=C1C(OC(C)C)=O
Compound: 3-[(3-Hydroxypentadecanoyl)oxy]-4-(trimethylammonio)butanoate
SMILES: O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)CC(O)CCCCCCCCCCCC
Compound: (2R,3S,3'S)-2,3,3'-Trihydroxy-beta,beta-carotene-4,4'-dione
SMILES: O[C@@H]1C(C(=C(C(=O)[C@H]1O)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)C(=O)C2C)(C)C)\C)\C)(C)C
Compound: 5-dehydro-4-deoxy-D-glucuronic acid
SMILES: [H]C(=O)[C@H](O)[C@@H](O)CC(=O)C(O)=O
Compound: (E)-Oxetorone
SMILES: O1C/2=C(C=3C1=CC=CC3)COC=4C(\C2=C/CCN(C)C)=CC=CC4
Compound: 3-[(3-Hydroxytridecanoyl)oxy]-4-(trimethylammonio)butanoate
SMILES: O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)CC(O)CCCCCCCCCC
Compound: Ganglioside GD2 (d18:1/25:0)
SMILES: O([C@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@H](O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C\CCCCCCCCCCCCC)[C@@H]1O)CO)[C@]4(OC([C@H](NC(=O)C)[C@@H](O)C4)[C@H](O)[C@H](O[C@]5(OC([C@H](NC(=O)C)[C@@H](O)C5)[C@H](O)[C@H](O)CO)C(O)=O)CO)C(O)=O
Compound: N-Acetylleucylleucyltyrosinamide
SMILES: O=C(N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N)[C@@H](NC(=O)C)CC(C)C
Compound: terameprocol
SMILES: O(C=1C=C(C[C@@H]([C@@H](CC2=CC(OC)=C(OC)C=C2)C)C)C=CC1OC)C
Compound: Enpromate
SMILES: O(C(=O)NC1CCCCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C#C
Compound: chi,chi-Caroten-18-ol
SMILES: OCC1=C(C(=C(C=C1)/C=C/C(/C)=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=C(C=C2)C)C)C)\C)\C)/C)C)C
Compound: 2-Phenylethyl D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OCCC2=CC=CC=C2)CO
Compound: Anhweidelphinine
SMILES: O[C@]12C3N=C[C@]4([C@]([C@]3([C@]5([C@]6([C@]1(O)C[C@H](OC)[C@@](C5)([C@@H]6OC)[H])[H])[H])[C@@H](OC)CC4)([C@@H]2OC)[H])COC(=O)C=7C(N8C(=O)C(CC8=O)C)=CC=CC7
Compound: D-Arginyl-L-histidyl-D-prolyl-D-tyrosyl-L-phenylalanine
SMILES: O=C(N1[C@H](CCC1)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(O)=O)[C@@H](NC(=O)[C@H](N)CCCN=C(N)N)CC=4NC=NC4
Compound: UDP-N-acetyl-beta-D-mannosaminouronic acid
SMILES: CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O
Compound: (+)-Alantolactone
SMILES: O1C2CC3(C(C(CCC3)C)=CC2C(C1=O)=C)C
Compound: 9-(3-Methyl-5-pentyl-2-furyl)nonanoic acid
SMILES: O1C(CCCCCCCCC(O)=O)=C(C=C1CCCCC)C
Compound: Valyl-4-hydroxyproline
SMILES: OC1C[C@H](N(C1)C(=O)[C@@H](N)C(C)C)C(O)=O
Compound: cilengitide
SMILES: O=C1N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H]1C(C)C)C)CC2=CC=CC=C2)CC(O)=O
Compound: L-Tyrosylserylglycyl-L-phenylalanyl-L-leucylthreonine
SMILES: O=C(N[C@@H]([C@H](O)C)C(O)=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CO)CC2=CC=CC=C2)CC(C)C
Compound: 2-Methoxynaphthalene
SMILES: O(C1=CC=2C(C=C1)=CC=CC2)C
Compound: (E)-dacarbazine
SMILES: CN(C)\N=N\C1=C(N=CN1)C(N)=O
Compound: N-Acetyl-L-leucyl-L-isoleucylglycyl-L-valyl-N-methyl-L-prolinamide
SMILES: O=C(N1[C@@H](CCC1)C(=O)NC)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)[C@H](CC)C)C(C)C
Compound: Methyl alpha-aspartylphenylalaninate
SMILES: O(C(=O)C(NC(=O)C(N)CC(O)=O)CC1=CC=CC=C1)C
Compound: N6-[(2R)-3,4-Dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine
SMILES: O=C(NCCCC[C@H](N)C(O)=O)[C@@H]1N=CCC1
Compound: 2-amino-2-deoxy-D-gluconic acid
SMILES: N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O
Compound: Uroerythrin
SMILES: OC=1NC(=C(C1C)CCC(O)=O)C=C2NC(C(=C2CCC(O)=O)C)=CC3=NC(=O)C(=C3C=C)C
Compound: N-(Ammonioacetyl)tyrosyltyrosylprolylthreonine
SMILES: O=C(N1C(CCC1)C(=O)NC(C(O)C)C(O)=O)C(NC(=O)C(NC(=O)CN)CC2=CC=C(O)C=C2)CC3=CC=C(O)C=C3
Compound: nostocyclamide
SMILES: S1C2=NC(=C1)C(=O)N[C@H](C=3OC(=C(N3)C(=O)NCC=4SC=C(N4)C(=O)N[C@@H]2C(C)C)C)C
Compound: Losalen
SMILES: FC12[C@]([C@]3([C@@]([C@](O)([C@@H](C3)C)C(=O)COC(=O)C(C)(C)C)(C[C@@H]1O)C)[H])(C[C@H](F)C=4[C@]2(C)C=CC(=O)C4)[H].OC=1C(=CC=CC1)C(O)=O
Compound: avitriptan
SMILES: S(=O)(=O)(NC)CC1=CC=2C(CCCN3CCN(CC3)C4=NC=NC=C4OC)=CNC2C=C1
Compound: terikalant
SMILES: O1CC[C@H](CCN2CCC(CC2)C3=CC(OC)=C(OC)C=C3)C=4C1=CC=CC4
Compound: 4,5-Dihydroxy-3-oxo-1-cyclohexene-1-carboxylic acid
SMILES: OC1C(O)C(=O)C=C(C1)C(O)=O
Compound: (+/-)-Camphoric acid
SMILES: OC(=O)C1(C(C(CC1)C(O)=O)(C)C)C
Compound: 1,12-Dihydroxy-1,6,12,17-tetraazacyclodocosane-2,5,13,16-tetrone
SMILES: ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O
Compound: bremelanotide
SMILES: O=C1N[C@@H](CC=2C=3C(NC2)=CC=CC3)C(=O)N[C@@H](CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)C)CCCC)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H]1CCCN=C(N)N)CC4=CC=CC=C4)CC=5NC=NC5)C(O)=O
Compound: (10E,12Z)-9-Hydroperoxy-10,12-octadecadienoic acid
SMILES: O(O)C(CCCCCCCC(O)=O)/C=C/C=C\CCCCC
Compound: Glabrol
SMILES: O1[C@@H](CC(=O)C2=C1C(CC=C(C)C)=C(O)C=C2)C3=CC(=C(O)C=C3)CC=C(C)C
Compound: fiboflapon
SMILES: S(C1=C(N(C2=C1C=C(OCC3=NC=C(C=C3)C)C=C2)CC4=CC=C(C=C4)C=5C=CC(OCC)=NC5)CC(C)(C)C(O)=O)C(C)(C)C
Compound: danegaptide
SMILES: OC(=O)[C@H]1N(C[C@H](NC(=O)C2=CC=CC=C2)C1)C(=O)CN
Compound: Benzyl 2-({[4-(carbamimidamidomethyl)cyclohexyl]carbonyl}oxy)benzoate
SMILES: O(C(=O)C1CCC(CC1)CN=C(N)N)C=2C(=CC=CC2)C(OCC3=CC=CC=C3)=O
Compound: 5-{4-[2-(Methylamino)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione
SMILES: S1C(CC2=CC=C(OCCNC)C=C2)C(=O)NC1=O
Compound: fertirelin
SMILES: O=C(N1[C@@H](CCC1)C(=O)NCC)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2NC(=O)CC2)CC=3NC=NC3)CC=4C=5C(NC4)=CC=CC5)CO)CC6=CC=C(O)C=C6)CC(C)C)CCCN=C(N)N
Compound: 2-Hydroxypropyl stearate
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)CC(O)C
Compound: gosogliptin
SMILES: FC1(F)CN(C(=O)[C@H]2NC[C@@H](N3CCN(CC3)C4=NC=CC=N4)C2)CC1
Compound: Andilesin A
SMILES: O1C[C@]23[C@]45[C@@](C[C@]2(C(=O)[C@@](C4)([C@H](O)[C@@]3(C1=O)[H])C)C)([C@@]6([C@@](CC5)(C(OC(=O)C=C6)(C)C)[H])C)[H]
Compound: N-acetyl-L-leucine
SMILES: [C@@H](CC(C)C)(NC(=O)C)C(O)=O
Compound: (2E,4Z)-N-Isobutyl-2,4-decadienamide
SMILES: O=C(NCC(C)C)/C=C/C=C\CCCCC
Compound: iosefamic acid
SMILES: IC1=C(NC(=O)CCCCCCCCC(=O)NC2=C(I)C(=C(I)C(=C2I)C(O)=O)C(=O)NC)C(I)=C(C(I)=C1C(=O)NC)C(O)=O
Compound: (3S,6S)-3-(4-Hydroxybenzyl)-6-(hydroxymethyl)-2,5-piperazinedione
SMILES: O=C1N[C@H](C(=O)N[C@H]1CC2=CC=C(O)C=C2)CO
Compound: (9Z)-9-Cycloheptadecen-1-ol
SMILES: OC1CCCCCCCC=CCCCCCCC1
Compound: Dexamethasone beloxil
SMILES: F[C@@]12[C@]([C@]3([C@@]([C@](O)([C@@H](C3)C)C(=O)COCC4=CC=CC=C4)(C[C@@H]1O)C)[H])(CCC=5[C@]2(C)C=CC(=O)C5)[H]
Compound: (E)-isoeugenyl benzyl ether
SMILES: O(C1=C(OC)C=C(C=C1)/C=C/C)CC2=CC=CC=C2
Compound: Fluocortolone caproate
SMILES: F[C@H]1C[C@]2([C@]3([C@@]([C@H]([C@@H](C3)C)C(=O)COC(=O)CCCCC)(C[C@H](O)[C@@]2([C@@]4(C1=CC(=O)C=C4)C)[H])C)[H])[H]
Compound: Fludorex
SMILES: FC(F)(F)C=1C=C(C(OC)CNC)C=CC1
Compound: indole-5,6-quinone-2-carboxylate
SMILES: [O-]C(=O)C1=CC2=CC(=O)C(=O)C=C2N1
Compound: UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine
SMILES: CCCCCCCCCCCC(O)CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: brequinar(1-)
SMILES: CC1=C(C([O-])=O)C2=C(C=CC(F)=C2)N=C1C1=CC=C(C=C1)C1=CC=CC=C1F
Compound: brequinar sodium
SMILES: [Na+].CC1=C(C([O-])=O)C2=C(C=CC(F)=C2)N=C1C1=CC=C(C=C1)C1=CC=CC=C1F
Compound: N-trans-cinnamoyltyramine
SMILES: OC1=CC=C(CCNC(=O)\C=C\C2=CC=CC=C2)C=C1
Compound: grasshopper ketone
SMILES: [H]C(=[C@@]=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(C)=O
Compound: NiFe4S5 cluster
SMILES: S1[Fe][S]2[Fe]3[S]4[Fe]2[S]2[Fe]4[S]3[Ni]12
Compound: N-{2-[(4-benzylpiperidin-1-yl)methyl]benzimidazol-5-yl}methanesulfonamide
SMILES: CS(=O)(=O)NC1=CC2=C(C=C1)N=C(CN1CCC(CC3=CC=CC=C3)CC1)N2
Compound: N-[2-(4-phenoxybenzyl)benzimidazol-5-yl]methanesulfonamide
SMILES: CS(=O)(=O)NC1=CC2=C(C=C1)N=C(CC1=CC=C(OC3=CC=CC=C3)C=C1)N2
Compound: alpha-D-GlcpNAc-(1->4)-beta-D-Manp2NAc3NAcA-(1->3)-beta-L-FucpNAc4NMe-(1->6)-[L-alpha-D-Hepp-(1->4)]-D-Manf2,5anh
SMILES: [H][C@@]1(OC(O[C@@H]2[C@@H](CO[C@H]3O[C@H](C)[C@@H](NC)[C@H](O[C@@H]4O[C@@H]([C@@H](OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](NC(C)=O)[C@@H]4NC(C)=O)C(O)=O)[C@H]3NC(C)=O)O[C@H](C=O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
Compound: alpha-D-GlcpNAc-(1->4)-beta-D-Manp2NAc3NAcA-(1->3)-beta-L-FucpNAc4NMe-(1->6)-[L-alpha-D-Hepp-(1->4)]-alpha-D-GlcpN-(1->4)-[alpha-D-GalpNA-(1->6)]-beta-D-Glcp-(1->4)-{alpha-D-GlcpN-(1->7)-[alpha-D-GlcpA-(1->2)]-D-alpha-D-Hepp-(1->3)}-L-alpha-D-Hepp-(1->5)-alpha-Kdop
SMILES: [H][C@@]1(O[C@H](O[C@H]2[C@H](O)[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5O[C@]([H])([C@H](O)CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6N)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@H](O)[C@@H](O[C@@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]4([H])[C@@H](O)CO)O[C@@H]3CO[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3N)C(O)=O)O[C@@H]2CO[C@H]2O[C@@H](C)[C@@H](NC)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](NC(C)=O)[C@@H]3NC(C)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
Compound: N-(3,7-dimethylocta-2,6-dien-1-yl)cyclopropanecarboxamide
SMILES: [H]C(CNC(=O)C1CC1)=C(C)CCC=C(C)C
Compound: (-)-threo-isotrihomocitrate(3-)
SMILES: [C@H](CCCCC(=O)[O-])([C@H](C(=O)[O-])O)C(=O)[O-]
Compound: 2-oxosuberate(2-)
SMILES: [O-]C(=O)CCCCCC(=O)C([O-])=O
Compound: 1-(2-(diphenylmethoxy)ethyl)-4-(2-(4-azido-3-iodophenyl)ethyl)piperazine
SMILES: IC1=CC(CCN2CCN(CCOC(C3=CC=CC=C3)C3=CC=CC=C3)CC2)=CC=C1N=[N+]=[N-]
Compound: 4-[2-(diphenylmethoxy)ethyl]-1-[(4-azidophenyl)-methyl]-piperidine
SMILES: [N-]=[N+]=NC1=CC=C(CN2CCC(CCOC(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C=C1
Compound: sesterorbiculene
SMILES: [H][C@]12C\C=C(/C)\C=C\C\C(C)=C\CC\C(C)=C\C[C@]1(C)CC[C@H]2C(C)C
Compound: sesterevisene
SMILES: [H][C@@]12C\C=C(C)/[C@@]3([H])C[C@@]4(C)CC[C@H](C(C)C)[C@]4([H])C[C@]3([H])\C(C)=C1\CC[C@H]2C
Compound: variediene
SMILES: [H][C@@]12CC\C(C)=C\CC\C(C)=C1\C[C@@]1(C)CCC(C)(C)[C@@]21[H]
Compound: Bm3
SMILES: C1CC(=CC[C@]2(C(CC=C([C@H](CCC(=C1)C)O)C)[C@@H](CC2)C(C)C)C)C
Compound: dihydrochelirubine
SMILES: COc1cc2OCOc2c2CN(C)c3c(ccc4cc5OCOc5cc34)-c12
Compound: Pb1
SMILES: C1(=CCC2[C@](CC=C(CC=C3C1CC[C@@H]3C)C)(CCC2C(C)C)C)C
Compound: fusaproliferene
SMILES: [H][C@@]12\C=C\C(=C)CCC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@@H]2C(C)C
Compound: (-)-variculatriene B
SMILES: C1CC(=CC[C@@]2(C(CC=C(C3=C1[C@@H](CC3)C)C)C(CC2)C(C)C)C)C
Compound: variculatriene A
SMILES: C1CC(=CC[C@@]2(C(CC=C(C3C1=C(CC3)C)C)C(CC2)C(C)C)C)C
Compound: clavaphyllene
SMILES: [H][C@]12C[C@@](C)(CC\C=C(/C)CCC=C(C)C)[C@]1([H])CC\C(C)=C\CCC2=C
Compound: fusicocccadiene
SMILES: C12C(C[C@@]3(C(CC[C@@H]1C)=C(CC3)C(C)C)C)=C(CC2)C
Compound: sesterbrasiliatriene
SMILES: C1(=CCC2[C@](CC[C@H]2C(C)C)(CC=C(CCC3C1CCC3=C)C)C)C
Compound: penichrysol
SMILES: [H][C@]12[C@@H]3CC[C@@]4(C)[C@H](O)CC[C@H](C)[C@@]34C[C@@]1(C)CCC2(C)C
Compound: GJ1012 C
SMILES: C1(C2C(CCC(=CCC1)C)C3[C@@](C2)(CCC3(C)C)C)=C
Compound: brassiteraene A
SMILES: [H][C@@]12CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@@H]2C(C)=C
Compound: brassiteraene B
SMILES: [H][C@@]12CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@H]2C(C)=C
Compound: (3R)-3-hydroxy-10'-apo-beta-carotenal
SMILES: C1C(=C(C(C[C@@H]1O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C(=O)[H])\C)/C)/C)C
Compound: (3R,6R)-3-hydroxy-10'-apo-alpha-carotenal
SMILES: C1=C([C@@H](C(C[C@H]1O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C(=O)[H])\C)/C)/C)C
Compound: (3R,6R)-hydroxy-alpha-ionone
SMILES: C1=C([C@@H](C(C[C@H]1O)(C)C)/C=C/C(=O)C)C
Compound: 5-cis-lycopene
SMILES: CC(C)=CCC\C(C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C
Compound: 5-cis-10'-apo-lycopenal
SMILES: C(/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(\CCC=C(C)C)/C)\C)\C)/C)([H])=O
Compound: 13-cis-lycopene
SMILES: CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C
Compound: 13-cis-10'-apo-lycopenal
SMILES: [H]C(/C=C/C(=C/C=C/C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C)=O
Compound: 2,4-dichloro-3-oxoadipic acid
SMILES: OC(=O)CC(Cl)C(=O)C(Cl)C(O)=O
Compound: obtusifoliol
SMILES: [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C
Compound: Aspartic acid-13C4,15N
SMILES: O[13C](=O)[13C@@H]([15NH2])[13CH2][13C](O)=O
Compound: D-Glycero-D-gulo-Heptose
SMILES: O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)C=O
Compound: Phenylglucose
SMILES: O[C@@H]([C@H](O)[C@@H](O)C(=O)C1=CC=CC=C1)[C@H](O)CO
Compound: Pyruvic-13C3 acid
SMILES: O[13C](=O)[13C](=O)[13CH3]
Compound: epicatechin 3'-O-3-hydroxy-2-methyl-propanoate
SMILES: C12=CC(=CC(=C2C[C@@H]([C@@H](O1)C=3C=C(C(=CC3)O)O)OC(=O)C(CO)C)O)O
Compound: (S)-3-hydroxyglutaryl-CoA(5-)
SMILES: [C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@H](CC(=O)[O-])O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (8Z,11Z)-heptadecadienal
SMILES: C(=C\C/C=C\CCCCC)\CCCCCCC=O
Compound: (8Z)-heptadecenal
SMILES: [H]C(=O)CCCCCC\C=C/CCCCCCCC
Compound: 4-(5-methyl-2-furanyl)-2-butanone
SMILES: O1C(CCC(=O)C)=CC=C1C
Compound: pyrimidin-4-ylmethanamine hydrochloride
SMILES: Cl.N1=C(CN)C=CN=C1
Compound: (7'R,8'R)-4,7'-Epoxy-3',5-dimethoxy-4',9,9'-lignanetriol 9'-glucoside
SMILES: O1C(OCC2C(OC3=C2C=C(C=C3OC)CCCO)C4=CC(OC)=C(O)C=C4)C(O)C(O)C(O)C1CO
Compound: 2-piperidinobenzonitrile
SMILES: N1(CCCCC1)C=2C(=CC=CC2)C#N
Compound: 3,4,2',3',4',6',alpha-Heptahydroxychalcone 2'-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(C(O)=CC(O)=C2O)C(=O)\C(\O)=C\C3=CC(O)=C(O)C=C3)CO
Compound: Cinncassiol C1 19-glucoside
SMILES: O1C23C(O)(C4(CC1(O)C(C2=O)(C(=CC4=O)C(COC5OC(C(O)C(O)C5O)CO)C)C)C)CCC(C3O)C
Compound: 3-deoxyhexitol
SMILES: OC(CC(O)CO)C(O)CO
Compound: LysoPE(18:3(9Z,12Z,15Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: calycosin
SMILES: COc1ccc(cc1O)-c1coc2cc(O)ccc2c1=O
Compound: 6-{[10-butanoyl-3-hydroxy-6-(2-hydroxypropyl)-2,2-dimethyl-8-oxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)CC2=C1C(=C3OC(=O)C=C(C3=C2OC4OC(C(O)C(O)C4O)C(O)=O)CC(O)C)C(=O)CCC)(C)C
Compound: L-cysteine-glycine
SMILES: SC[C@H](N)C(O)=O.OC(=O)CN
Compound: Conduritol-beta-epoxide
SMILES: O1C2C1[C@H](O)[C@@H](O)[C@H](O)[C@H]2O
Compound: PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)=O
Compound: Glucoobtusifolin
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C3=C(C=C2C)C(=O)C4=C(C3=O)C(O)=CC=C4)CO
Compound: 3-hydroxy-3-(4'-hydroxy-3'-methoxyphenyl)propionic acid
SMILES: OC(C1=CC(OC)=C(O)C=C1)CC(O)=O
Compound: 5-hydroxy,3E-sphingosine
SMILES: OC(CCCCCCCCCCCCC)/C=C/[C@@H](N)CO
Compound: Quercetin 3-beta-laminaribioside
SMILES: O(C1C(O)C(OC(OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C1O)CO)C5OC(C(O)C(O)C5O)CO
Compound: Dimethyluric acid
SMILES: O=C1NC(=O)NC2(NC(=O)NC21C)C
Compound: Afzelechin 3-O-alpha-L-rhamnopyranoside
SMILES: O([C@@H]1OC([C@H](O)C(O)[C@@H]1O)C)[C@@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC=C(O)C=C4
Compound: 3-phospho-D-glyceric acid
SMILES: O[C@H](COP(O)(O)=O)C(O)=O
Compound: 7,2'-Dihydroxyflavone 7-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC(=CC(=O)C3C=C2)C=4C(O)=CC=CC4)CO
Compound: Glycyl tyrosine (hydrate)
SMILES: OC(=O)[C@@H](NC(=O)CN)CC1=CC=C(O)C=C1.O.O
Compound: PI(18:3(9Z,12Z,15Z)/0:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(O)=O
Compound: Glucodistylin
SMILES: O1C(OC2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C(O)C(O)C(O)C1CO
Compound: 4',5-dihydroxy-7-glucosyloxyflavanone
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO
Compound: Glaucarubolone 15-O-beta-D-glucopyranoside
SMILES: O1C2(O)C3C4(C(C(C2O)C)C(OC5OC(C(O)C(O)C5O)CO)C(OC4CC6C3(C(O)C(=O)C=C6C)C)=O)C1
Compound: 1-(3-Carboxypropyl)-3,7-dimethylxanthine
SMILES: O=C1N(CCCC(O)=O)C(=O)N(C=2N=CN(C21)C)C
Compound: Benzenemethanol, 2-(2-hydroxypropoxy)-3-methyl-
SMILES: O(C=1C(=CC=CC1C)CO)CC(O)C
Compound: Isolariciresinol 9'-O-beta-D-glucoside
SMILES: O(CC1C(CC=2C(C1C3=CC(OC)=C(O)C=C3)=CC(O)=C(OC)C2)CO)C4OC(C(O)C(O)C4O)CO
Compound: Isorhamnetin 3-sambubioside
SMILES: O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO)[C@@H]5OC[C@@H](O)C(O)[C@H]5O
Compound: dihydroxyfumarate(2-)
SMILES: O\C(C([O-])=O)=C(\O)C([O-])=O
Compound: Isolariciresinol 9-O-beta-D-glucoside
SMILES: O(CC1C(C(C=2C(C1)=CC(OC)=C(O)C2)C3=CC(OC)=C(O)C=C3)CO)C4OC(C(O)C(O)C4O)CO
Compound: 2E,6Z,8Z,12E-hexadecatetraenoic acid
SMILES: OC(=O)\C=C\CC/C=C\C=C/CC/C=C/CCC
Compound: Kaempferol 3-(3Rha-glucosylrutinoside)
SMILES: O([C@@H]1C(O)[C@@H](OC([C@@H]1O)C)OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C(O)C(O)[C@@H]2O)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO
Compound: 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: O1C(OC2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)C(O)C(O)C1CO
Compound: Isokaempferide 7-rhamnoside
SMILES: O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(OC)C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C
Compound: 4-Oxo-9-cis-retinoyl-beta-glucuronide
SMILES: O1[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C(/C=C/C=C(\C=C\C=2C(C(=O)CCC2C)(C)C)/C)\C)C(O)=O
Compound: 3,4,5-trihydroxy-2-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-6-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-2-en-1-one
SMILES: O1C(C2(O)C(O)C(C(=O)C(=C2O)C(O)C3OCC(O)C(O)C3O)C(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C(O)C1CO
Compound: 7-hydroxy-1-oxo-1H-isochromene-3-carbaldehyde
SMILES: O1C(=O)C2=C(C=C1C=O)C=CC(O)=C2
Compound: Prostaglandin lactone-diol
SMILES: O1[C@@]2([C@@]([C@H]([C@H](O)C2)/C=C/[C@@H](O)CCCCC)(CC1=O)[H])[H]
Compound: 13-HpOME(14E)
SMILES: OC(CCCCCCCCCCCC(O)=O)/C=C/CCC
Compound: L-idonate
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O
Compound: Helichrysin
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C(OC)C(=C(O)C2)C(=O)/C=C/C3=CC=C(O)C=C3)CO
Compound: 3-Hydroxy-beta-ionone
SMILES: OC1CC(C(=C(C1)C)/C=C/C(=O)C)(C)C
Compound: Sambacin
SMILES: O1[C@]2([C@@H]([C@]([C@@](C2)([C@H](CO)C)[H])(COC(=O)C=C3C(C1=O)=COC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C3=CC)[H])C)[H]
Compound: Acetaminophen cystein
SMILES: S(C[C@H](N)C(O)=O)C1=CC=C(NC(=O)C)C=C1
Compound: 6-hydroxyphenylpropionylglycine
SMILES: OC=1C(CCC(=O)NCC(O)=O)=CC=CC1
Compound: 7-Tridecynoic acid
SMILES: OC(=O)CCCCCC#CCCCCC
Compound: 6-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1O)COC(=O)C(CCO)=C
Compound: 3-phenyloxirane-2-carboxylic acid
SMILES: O1C(C1C(O)=O)C2=CC=CC=C2
Compound: 7,3',4'-Trihydroxyflavone 7-rutinoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC(=CC(=O)C3C=C2)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: 11-hydroxy-4-methyl-2E,4E,6E-dodecatrienoic acid
SMILES: OC(CCC/C=C/C=C(\C)/C=C/C(O)=O)C
Compound: aldehydo-D-ribose 5-phosphate
SMILES: O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)C=O
Compound: 7,4'-Dihydroxyflavone 7-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC(=CC(=O)C3C=C2)C4=CC=C(O)C=C4)CO
Compound: Annuolide C
SMILES: O1C2C3C(CCC3=C)C(C(O)CC2C(C1=O)=C)=C
Compound: 3,4,5-trihydroxy-6-{[5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}oxane-2-carboxylic acid
SMILES: O1C(OC2=C(OC3=C(C2=O)C(O)=C(O)C(O)=C3)C4=CC(OC)=C(O)C=C4)C(O)C(O)C(O)C1C(O)=O
Compound: 14-F2-dihomo-IsoP
SMILES: OC1C(C(C(O)C1)/C=C/C(O)C/C=C\CCCCC)CCCCCC(O)=O
Compound: cis-Mulberroside A
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=CC(O)=C2)/C=C/C3=C(O)C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C=C3)CO
Compound: Lupinenol
SMILES: O1C=2C3=C(OC(C(O)(C)C)=C3)C(=C(O)C2C(=O)CC1C4=CC=C(O)C=C4)CC=C(C)C
Compound: N-(3-hydroxy-pentanoyl)-homoserine lactone
SMILES: O1CCC(NC(=O)CC(O)CCC)C1=O
Compound: 6-{[3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)CC(=O)C2=CC=3OCOC3C=C2)C(O)=O
Compound: 3,4-dimethyl-5-carboxyethyl-2-furanacrylic acid
SMILES: O1C(=C(C(=C1/C=C/C(O)=O)C)C)CCC(O)=O
Compound: Aeglin
SMILES: O(C1OC(C(O)C(O)C1O)CO)C(C(O)(C)C)CC(O)/C(/C)=C/COC2=CC=3OC(=O)C=CC3C=C2
Compound: L-gamma-glutamyl phosphate
SMILES: N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O
Compound: 1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-inden-2-ol
SMILES: CC1C(O)C=C2C1(C)C=CCC2(C)C
Compound: Myricetin 3-neohesperidoside
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)CO)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C
Compound: 3-hydroxy-2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
SMILES: O1C(C(O)C2=C1C=C3OC(=O)C(C(C)(C)C=C)=CC3=C2)C(O)(C)C
Compound: 3,5-dihydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]cyclohexa-2,5-diene-1,4-dione
SMILES: OC1=C(C(O)=CC(=O)C1=O)C(=O)/C=C/C2=CC=C(O)C=C2
Compound: Threoninyl-Hydroxyproline
SMILES: OC1CC(N(C1)C(=O)C(N)C(O)C)C(O)=O
Compound: 5,8,11,14-octadecatetraenoic acid
SMILES: OC(=O)CCC/C=C/C/C=C/C\C=C\C\C=C\CCC
Compound: beta-D-Glucopyranosyl anthranilate
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C=2C(N)=CC=CC2)CO
Compound: 5S,6S-epoxy-7-undecynoic acid
SMILES: O1[C@H]([C@@H]1C#CCCC)CCCC(O)=O
Compound: (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 4-xyloside
SMILES: O1C(OC2=C(OC)C=C(C(O)C(OC3=C(O)C=C(CCCO)C=C3)CO)C=C2)C(O)C(O)C(O)C1
Compound: Isolariciresinol 4'-O-beta-D-glucoside
SMILES: OCC1C(CC=2C(C1C3=CC(OC)=C(OC4OC(C(O)C(O)C4O)CO)C=C3)=CC(O)=C(OC)C2)CO
Compound: 3''-O-Caffeoylcosmosiin
SMILES: O1C(C(O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C(O)C1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)CO
Compound: 3-hydroxyphenylpropionylglycine
SMILES: OC(CC(=O)NCC(O)=O)C1=CC=CC=C1
Compound: Quercetin 3-glucosyl-(1->6)-galactoside
SMILES: O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO
Compound: 5H-Cyclopentapyrazine
SMILES: N1=C2CC=CC2=NC=C1
Compound: 6-Hydroxykaempferol 3-glucoside
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(O)C(O)=C3)C4=CC=C(O)C=C4)CO
Compound: Scorzonoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C3OC4=C(C3CO)C=C(C=C4OC)/C=C/CO)C=C2OC)CO
Compound: 2-hydroxyphenylpropionylglycine
SMILES: O=C(NC(O)C(O)=O)CCC1=CC=CC=C1
Compound: 2-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(O)=C(C=C2)/C=C/C3=CC(O)=CC(O)=C3)CO
Compound: 3,4,5-trihydroxy-6-[(2-methylpropanoyl)oxy]oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C(C)C)C(O)=O
Compound: 7,3'-Dihydroxy-5,4'-dimethoxy-4-phenylcoumarin
SMILES: O1C2=C(C(C3=CC(O)=C(OC)C=C3)=CC1=O)C(OC)=CC(O)=C2
Compound: O-phosphoviomycin
SMILES: [H][C@@]1(C[C@H](O)NC(=N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](COP(O)(O)=O)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)CCCN)=C\NC(N)=O
Compound: 2-(alpha-D-Glcp-yl)-sn-3-GroP-[sn-3-GroP]5OH
SMILES: OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: L-isoleucyl-AMP zwitterion
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@H]([C@H](CC)C)[NH3+])=O)=O)[C@H]([C@H]3O)O
Compound: [sn-3-GroP]5OH
SMILES: OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O
Compound: 6-methoxycoumarin
SMILES: C1=C(C=C2C=CC(OC2=C1)=O)OC
Compound: 6,7,8-trihydroxycoumarin
SMILES: C=12OC(=O)C=CC1C=C(C(=C2O)O)O
Compound: 5-O-trans-caffeoylquinic acid
SMILES: OC1C[C@@](O)(CC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C1O)C(O)=O
Compound: L-dehydroascorbic acid hydrate
SMILES: O.[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO
Compound: pavettamine
SMILES: NC[C@@H](O)C[C@@H](O)CNC[C@H](O)C[C@H](O)CN
Compound: 4-hydroxy-4-methyl-2-oxoglutaric acid
SMILES: CC(O)(CC(=O)C(O)=O)C(O)=O
Compound: leucopterin (keto form)
SMILES: NC1=NC2=C(NC(=O)C(=O)N2)C(=O)N1
Compound: 4-(2-Furanyl)-3-buten-2-one
SMILES: O1C(/C=C\C(=O)C)=CC=C1
Compound: FR900359
SMILES: O([C@@H]([C@@]1(NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)C(N(C(=O)[C@H](OC(=O)[C@@H](NC(=O)C)[C@H](OC(=O)[C@@](N(C1=O)C)([C@H](OC)C)[H])C(C)C)CC2=CC=CC=C2)C)=C)C)C)C)[H])C(C)C)C(=O)[C@@H](NC(=O)CC)[C@H](O)C(C)C
Compound: 4-Acetyl-3-methylpyridine
SMILES: O=C(C1=C(C)C=NC=C1)C
Compound: OR-1896
SMILES: O=C1NN=C([C@@H](C1)C)C2=CC=C(NC(=O)C)C=C2
Compound: 1alpha-Hydroxy-21-nor-20-oxavitamin D3
SMILES: O([C@@H]1[C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)CCCC(C)C
Compound: OxPS 36:5+1O
SMILES: P(OCC(OC(=O)CCCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCC)(OCC(N)C(O)=O)(O)=O
Compound: homoavicholic acid
SMILES: [H][C@]1([C@H](C)CCCC(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: pseudouridine
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1c[nH]c(=O)[nH]c1=O
Compound: bongkrekate(3-)
SMILES: CO[C@H](C\C=C/C=C/CC\C=C\C[C@H](C)\C=C\C(\CC([O-])=O)=C/C([O-])=O)C(\C)=C/C=C(\C)C([O-])=O
Compound: galanthamine(1+)
SMILES: [H][C@]12C[C@@H](O)C=C[C@]11CC[NH+](C)CC3=C1C(O2)=C(OC)C=C3
Compound: huperzine A(1+)
SMILES: [H][C@@]12CC3=C(C=CC(=O)N3)[C@@]([NH3+])(CC(C)=C1)\C2=C\C
Compound: 26-hydroxylanosterol
SMILES: [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CC\C=C(/C)CO
Compound: 26-oxolanosterol
SMILES: [H]C(=O)C(\C)=C\CC[C@@H](C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3
Compound: 3beta-hydroxy-lanosta-8, 24-dien-26-oate
SMILES: C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CC/C=C(\C)/C([O-])=O)[H])C)C)C
Compound: ganoderate DM
SMILES: O=C1C=2[C@]3([C@@]([C@](CC3)([C@@H](CC/C=C(\C)/C([O-])=O)C)[H])(CCC2[C@@]4(C(C1)C(C(=O)CC4)(C)C)C)C)C
Compound: hainanate A
SMILES: [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O)[C@H](C)C[C@H](O)\C=C(/C)C([O-])=O
Compound: ganoderate TR
SMILES: O[C@@H]1[C@@]2([C@@]([C@](C1)([C@@H](CC/C=C(\C)/C([O-])=O)C)[H])(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C
Compound: ganoderate Jc
SMILES: O[C@@H]1[C@@]2([C@@]([C@](C1)([C@@H](C[C@@H](/C=C(\C)/C([O-])=O)O)C)[H])(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C
Compound: dehydro-D-arabinono-1,4-lactone
SMILES: OC[C@H]1OC(=O)C(O)=C1O
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@@H]2CO)[C@@H]1O
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@@H]1O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]5O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@]%10(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O%10)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: gamma-gurjunene
SMILES: C1CC(C=C2C(C1C)CCC2C)C(=C)C
Compound: (+)-gamma-gurjunene
SMILES: C1C[C@H](C=C2[C@@]([C@@H]1C)(CCC2C)[H])C(=C)C
Compound: Cyanidin-3-sophoroside-5-glucoside
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)CO)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO
Compound: Peonidin 3-sophoroside-5-glucoside
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)CO)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO
Compound: Cyanidin-3-p-hydroxybenzoyl sophoroside-5-glucoside
SMILES: O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)CO)C6OC(C(O)C(O)C6O)COC(=O)C7=CC=C(O)C=C7
Compound: Cyanidin 3-caffeoyl sophoroside-5-glucoside
SMILES: O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6)C7OC(C(O)C(O)C7O)CO
Compound: Peonidin 3-p-hydroxybenzoyl sophoroside-5-glucoside
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)C6=CC=C(O)C=C6)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO
Compound: dyspropterin
SMILES: CC(=O)C(=O)C1CNc2nc(N)[nH]c(=O)c2N1
Compound: Peonidin 3-caffeoyl sophoroside-5-glucoside
SMILES: O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6)C7OC(C(O)C(O)C7O)CO
Compound: Cyanidin-3-feruloyl sophoroside-5-glucoside
SMILES: O([C@@H]1C(O)[C@H](O)C(O[C@H]1OC=2C=C3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC(OC)=C(O)C=C6)[C@@H]7OC([C@@H](O)[C@H](O)C7O)CO
Compound: Peonidin-3-feruloyl sophoroside-5-glucoside
SMILES: O(C1C(O)[C@H](O)C(O[C@H]1OC=2C=C3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)/C=C/C6=CC(OC)=C(O)C=C6)[C@@H]7OC([C@@H](O)C(O)[C@H]7O)CO
Compound: Cyanidin 3-caffeoyl-p-hydroxybenzoyl sophoroside-5-glucoside
SMILES: O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6)C7OC(C(O)C(O)C7O)COC(=O)C8=CC=C(O)C=C8
Compound: Cyanidin 3-dicaffeoyl sophoroside-5-glucoside
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)C=CC6=CC(O)=C(O)C=C6)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)COC(=O)C=CC8=CC(O)=C(O)C=C8
Compound: Cyanidin-3-caffeoyl-feruloyl sophoroside-5-glucoside
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)C=CC6=CC(O)=C(O)C=C6)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)COC(=O)C=CC8=CC(OC)=C(O)C=C8
Compound: Peonidin 3-dicaffeoyl sophoroside-5-glucoside
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)C=CC6=CC(O)=C(O)C=C6)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)COC(=O)C=CC8=CC(O)=C(O)C=C8
Compound: Peonidin 3-caffeoyl-p-hydroxybenzoyl sophoroside-5-glucoside
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)C=CC6=CC(O)=C(O)C=C6)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)COC(=O)C8=CC=C(O)C=C8
Compound: Peonidin-3-caffeoyl-feruloyl sophoroside-5-glucoside
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)C=CC6=CC(O)=C(O)C=C6)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)COC(=O)C=CC8=CC(OC)=C(O)C=C8
Compound: Prostaglandin F1(1-)
SMILES: [C@H]1([C@H]([C@H](O)CC1O)/C=C/[C@H](CCCCC)O)CCCCCCC([O-])=O
Compound: D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate
SMILES: O[C@H](COP(O)(O)=O)[C@@H](O)c1c[nH]cn1
Compound: hastatoside
SMILES: [H][C@@]12[C@@H](C)CC(=O)[C@]1(O)C(=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC
Compound: muraymycin D2 zwitterion
SMILES: C([C@H](C(C)C)NC(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCN[C@@H]([C@@H]([C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(NC(C=C2)=O)=O)O[C@@H]3O[C@@H]([C@H]([C@H]3O)O)C[NH3+])C([O-])=O)CC(C)C)[C@H]4NC(=[NH+]CC4)N)(=O)[O-]
Compound: 4-androsten-3alpha,17alpha-diol 17-sulfate
SMILES: C[C@]12C(CC[C@@]3([C@@]1(CC[C@]4([C@]3(CC[C@H]4OS(=O)(=O)O)[H])C)[H])[H])=C[C@@H](CC2)O
Compound: 4-androsten-3beta,17beta-diol 17-sulfate
SMILES: C[C@]12C(CC[C@@]3([C@@]1(CC[C@]4([C@]3(CC[C@@H]4OS(=O)(=O)O)[H])C)[H])[H])=C[C@H](CC2)O
Compound: platencin(1-)
SMILES: [H][C@]12CC[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)NC1=C(O)C(=CC=C1O)C([O-])=O)[C@]3([H])C2
Compound: salicylic acid-d4
SMILES: OC=1C(=C(C(=C(C1[2H])[2H])[2H])[2H])C(O)=O
Compound: alpha-ketoglutarate-13C4
SMILES: [O-]C(=O)[13CH2][13CH2][13C](=O)[13C]([O-])=O
Compound: myristic acid-13C3
SMILES: O[13C](=O)[13CH2][13CH2]CCCCCCCCCCC
Compound: hexadecanoic acid-13C4
SMILES: O[13C](=O)[13CH2][13CH2][13CH2]CCCCCCCCCCCC
Compound: 2-furanacetic acid
SMILES: O1C(CC(O)=O)=CC=C1
Compound: phthalic acid di(2-propylpentyl)ester
SMILES: O(CC(CCC)CCC)C(=O)C=1C(C(OCC(CCC)CCC)=O)=CC=CC1
Compound: tris(2,4-di-tert-butylphenyl) phosphate
SMILES: P(OC1=C(C(C)(C)C)C=C(C(C)(C)C)C=C1)(OC2=C(C(C)(C)C)C=C(C(C)(C)C)C=C2)(OC3=C(C(C)(C)C)C=C(C(C)(C)C)C=C3)=O
Compound: Phenylalanine-13C9
SMILES: O[13C](=O)[13CH](N)[13CH2][13C]1=[13CH][13CH]=[13CH][13CH]=[13CH]1
Compound: Cholic acid-2,2,4,4-d4
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: caffeine-(trimethyl-(13)C3)
SMILES: [13CH3]N1C=NC2=C1C(=O)N([13CH3])C(=O)N2[13CH3]
Compound: Eicoseneoyl-carnitine
SMILES: OC(C[N+](C)(C)C)(CC([O-])=O)C(=O)C=CCCCCCCCCCCCCCCCCC
Compound: Hydroxylauroyl-carnitine
SMILES: OC(C[N+](C)(C)C)(C(=O)CCCCCCCCCCCO)CC([O-])=O
Compound: Myristoleoylcarnitine
SMILES: OC(C[N+](C)(C)C)(C(=O)CCCCCCC/C=C\CCCC)CC([O-])=O
Compound: 3-(3,4-dihydroxyphenyl)lactic acid
SMILES: OC(Cc1ccc(O)c(O)c1)C(O)=O
Compound: Tetradecadienyl-carnitine
SMILES: OC(C[N+](C)(C)C)(CC([O-])=O)C=CC=CCCCCCCCCCC
Compound: Fructosyl valine
SMILES: O1C(N[C@@H](C(C)C)C(O)=O)([C@@H](O)[C@H](O)[C@H]1CO)CO
Compound: Fructosyl leucine
SMILES: O1C(N[C@@H](CC(C)C)C(O)=O)([C@@H](O)[C@H](O)[C@H]1CO)CO
Compound: Fructosyl isoleucine
SMILES: O1C(N[C@@H]([C@H](CC)C)C(O)=O)([C@@H](O)[C@H](O)[C@H]1CO)CO
Compound: cis-Cyclo[L-Ala-L-Pro]
SMILES: O=C1N2[C@@](CCC2)(C(=O)N[C@H]1C)[H]
Compound: 11alpha-Hydrocortisone
SMILES: O[C@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)([C@H](O)C2)[H])[H])(CC1)[H])C)C(=O)CO
Compound: Caffeic Acid-13C9
SMILES: O[13C]=1[13CH]=[13C]([13CH]=[13CH][13C]1O)/[13CH]=[13CH]/[13C](O)=O
Compound: Hydroxymyristate
SMILES: O(O)C(=O)CCCCCCCCCCCCC
Compound: Hydroxystearate
SMILES: O(O)C(=O)CCCCCCCCCCCCCCCCC
Compound: 21-hydroxypregnenolone monosulfate
SMILES: S(OCC(=O)[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(CC1)[H])C)(O)(=O)=O
Compound: IDP
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O
Compound: 5alpha-pregnan-3alpha-ol,20-one sulfate
SMILES: S(O[C@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@H](CC4)C(=O)C)C)[H])(CC2)[H])[H])(CC1)C)[H])(O)(=O)=O
Compound: 2-ethylphenylsulfate
SMILES: S(OC=1C(CC)=CC=CC1)(OC=2C(CC)=CC=CC2)(=O)=O
Compound: platensimycin(1-)
SMILES: [H][C@]12C[C@@H]3O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)NC2=C(O)C(=CC=C2O)C([O-])=O)[C@]31[H]
Compound: alpha-ketoglutaric acid-13C4
SMILES: O=[13C]([13CH2][13CH2]C(O)=O)[13C](O)=O
Compound: 20beta-hydroxycortisone
SMILES: [H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]5NC(C)=O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-alpha-D-GalpNAc
SMILES: CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[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]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]5O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: N4-Methylcytidine
SMILES: O1[C@@H](N2C=CC(=NC2=O)NC)[C@H](O)[C@H](O)[C@H]1CO
Compound: 3-Methylpseudouridine
SMILES: O1[C@H]([C@H](O)[C@H](O)[C@H]1CO)C=2C(=O)N(C(=O)NC2)C
Compound: 8-Methyladenosine
SMILES: O1[C@@H](N2C3=NC=NC(N)=C3N=C2C)[C@H](O)[C@H](O)[C@H]1CO
Compound: 17beta-estradiol 3-O-(3-sulfo-beta-D-glucuronide)(2-)
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)OS([O-])(=O)=O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2
Compound: 17beta-estradiol 3-O-(3-sulfo-beta-D-glucuronide) 17-sulfate(2-)
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)OS([O-])(=O)=O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](OS([O-])(=O)=O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2
Compound: 17beta-estradiol 3-O-(beta-D-glucuronide) 17-sulfate (2-)
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](OS([O-])(=O)=O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2
Compound: 17beta-estradiol 17-O-(3-sulfo-beta-D-glucuronide)(2-)
SMILES: OC1=CC2=C([C@@]3([C@]([C@]4([C@@]([C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C([O-])=O)O)OS([O-])(=O)=O)O)CC4)(CC3)C)[H])(CC2)[H])[H])C=C1
Compound: estriol 3-O-(3-sulfo-beta-D-glucuronide)(2-)
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)OS([O-])(=O)=O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)[C@@H](C5)O)(CC4)C)[H])(CC3)[H])[H])C=C2
Compound: estriol 16-O-(3-sulfo-beta-D-glucuronide)(2-)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)C)[H])[H])[H]
Compound: estriol 17-O-(3-sulfo-beta-D-glucuronide)(2-)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[C@@H]1O)C)[H])[H])[H]
Compound: estriol 17-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[C@@H]1O)C)[H])[H])[H]
Compound: estrone 3-O-(3-sulfo-beta-D-glucuronide)(2-)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)OS([O-])(=O)=O)O)C=C4)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
Compound: 5beta-pregnane 3alpha,20alpha-diol 3-O-(beta-D-glucuronide)(1-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C
Compound: 5beta-pregnane 3alpha,20alpha-diol 3-O-(3-sulfo-beta-D-glucuronide)(2-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C
Compound: testosterone 17-O-(3-sulfo-beta-D-glucuronide)(2-)
SMILES: [C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[H])[H]
Compound: dehydroepiandrosterone 3-O-(beta-D-glucuronide)(1-)
SMILES: O=C1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-])CC4)C)(CC2)[H])[H])(CC1)[H])C
Compound: dehydroepiandrosterone 3-O-(3-sulfo-beta-D-glucuronide)(2-)
SMILES: O=C1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]5O)C(=O)[O-])CC4)C)(CC2)[H])[H])(CC1)[H])C
Compound: 5beta-androstane-3alpha,17alpha-diol-11-one-17beta-carboxylate 3-O-(beta-D-glucuronide)(2-)
SMILES: C1[C@@]2([C@]3(C(C[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])(CC[C@@]4(C([O-])=O)O)[H])C)=O)[H])C
Compound: 5beta-androstane-3alpha,17alpha-diol-11-one-17beta-carboxylate 3-O-(3-sulfo-beta-D-glucuronide)(3-)
SMILES: C1[C@@]2([C@]3(C(C[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[H])[H])(CC[C@@]4(C([O-])=O)O)[H])C)=O)[H])C
Compound: leucopterin (enol form)
SMILES: NC1=NC2=C(N=C(O)C(O)=N2)C(O)=N1
Compound: myo-2-inosose
SMILES: O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O
Compound: ent-pavettamine
SMILES: NC[C@H](O)C[C@H](O)CNC[C@@H](O)C[C@@H](O)CN
Compound: (8E)-heptadecenal
SMILES: [H]C(=O)CCCCCC\C=C\CCCCCCCC
Compound: (4-Hydroxybenzoyl)choline
SMILES: O(CC[N+](C)(C)C)C(=O)C1=CC=C(O)C=C1
Compound: (7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C3OC4=C(C3CO)C=C(C=C4OC)/C=C\CO)C=C2)CO
Compound: (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid
SMILES: O1C=C(CC(N)C(O)=O)C(=C1)C(O)=O
Compound: (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine
SMILES: O=C1N\C(\N(C1)C)=N\C(C)C(O)=O
Compound: 2-Pentylthiazolidine
SMILES: S1C(NCC1)CCCCC
Compound: 4-Methyleneproline
SMILES: OC(=O)C1NCC(C1)=C
Compound: 1,2,3,5-Tetrachloro-4-methoxybenzene
SMILES: ClC1=C(OC)C(Cl)=CC(Cl)=C1Cl
Compound: 1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone
SMILES: O1C2=C(C(CC(O)C(C)=C)=C(OC)C(O)=C2)C(=O)C=3C1=CC(OC)=C(C3O)CC=C(C)C
Compound: 2-(Methylthio)ethyl glucosinolate
SMILES: S(C1OC(C(O)C(O)C1O)CO)\C(=N\OS(O)(=O)=O)\CCSC
Compound: 2'',4'',6''-Triacetylglycitin
SMILES: O1C(C(OC(=O)C)C(O)C(OC(=O)C)C1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC=C(O)C=C4)=C2)COC(=O)C
Compound: 28-Hydroxy-7-octacosanone
SMILES: O=C(CCCCCCCCCCCCCCCCCCCCCO)CCCCCC
Compound: 2'-Apo-beta-carotenal
SMILES: O=C/C=C\C(=C/C=C\C(=C\C=C\C(=C\C=C/C=C(/C=C/C=C(\C=C\C=1C(CCCC1C)(C)C)/C)\C)\C)\C)\C
Compound: 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers)
SMILES: S(C1=NC=CN=C1C)C
Compound: 3-(3-Ethyloxiranyl)-2-propenal
SMILES: O1C(C1/C=C/C=O)CC
Compound: 3-(Dichloromethylene)-2,5-pyrrolidinedione
SMILES: ClC(Cl)=C1CC(=O)NC1=O
Compound: 3,3',4',5,7-Pentahydroxyflavan(4->8)-3,4',5,7-tetrahydroxyflavan
SMILES: O1C(C(O)C(C=2C=3OC(C(O)CC3C(O)=CC2O)C4=CC=C(O)C=C4)C=5C1=CC(O)=CC5O)C6=CC(O)=C(O)C=C6
Compound: 3,3'-Bisjuglone
SMILES: O=C1C(C=2C(=O)C3=C(C(=O)C2)C=CC=C3O)=CC(=O)C4=C1C(O)=CC=C4
Compound: 3-beta-Glucosylcellotriose
SMILES: O(C1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(OC2CO)O)C3OC(C(O)C(OC4OC(C(O)C(O)C4O)CO)C3O)CO
Compound: 4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol
SMILES: [H][C@@]1(CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C
Compound: 3-O-Galloylhamamelitannin
SMILES: O1C(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)(C1O)COC(=O)C3=CC(O)=C(O)C(O)=C3)COC(=O)C4=CC(O)=C(O)C(O)=C4
Compound: 3-Thiophenemethanol
SMILES: S1C=C(CO)C=C1
Compound: 4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-pyridinium (HPP+)
SMILES: ClC1=CC=C(C2=CC=[N+](CCCC(=O)C3=CC=C(F)C=C3)C=C2)C=C1
Compound: 4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione
SMILES: ClC=1C=2NC3=C(C=C4NC5=C(C(=O)C4=C3)C=CC=C5Cl)C(=O)C2C=CC1
Compound: 4-Carboxyphenylglycine
SMILES: OC(=O)C(N)C1=CC=C(C=C1)C(O)=O
Compound: 4-Hydroxybenzyl isothiocyanate
SMILES: S=C=NCC1=CC=C(O)C=C1
Compound: 4-Hydroxyclonidine
SMILES: ClC1=C(NC=2NCCN2)C(Cl)=CC(O)=C1
Compound: 4-Hydroxy-estazolam
SMILES: ClC1=CC2=C(N3C(=NN=C3)C(O)N=C2C4=CC=CC=C4)C=C1
Compound: 4''-Methyl-6''-(3,4-dihydroxy-E-cinnamoyl)isoorientin
SMILES: O1C(C(O)C(O)C(OC)C1COC(=O)/C=C/C2=CC(O)=C(O)C=C2)C3=C(O)C4=C(OC(=CC4=O)C5=CC(O)=C(O)C=C5)C=C3O
Compound: 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine
SMILES: S1CC=2C(=NC(=NC2)C)C1
Compound: salicin
SMILES: OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 6''-Caffeoylhyperin
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC(O)=C(O)C=C5
Compound: 8-Chloroxanthine
SMILES: ClC=1NC2=C(NC(=O)NC2=O)N1
Compound: 8-Methyldihydrochelerythrine
SMILES: O(C=1C=2C(N(C3=C(C2C=CC1OC)C=CC=4C3=CC=5OCOC5C4)C)C)C
Compound: Chalcomoracin
SMILES: O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)C=3OC4=C(C3)C=CC(O)=C4)C)C5=C(O)C=C(O)C=C5)C6=C(O)C(=C(O)C=C6)CC=C(C)C
Compound: Clitocine
SMILES: O1[C@@H]([C@@H](O)[C@@H](O)[C@@H]1NC2=NC=NC(N)=C2[N+]([O-])=O)CO
Compound: Cotinine methonium ion
SMILES: O=C1N(C(CC1)C2=C[N+](=CC=C2)C)C
Compound: Curcolone
SMILES: OC1C2(C(=C(CC1)C)C(=O)C3=C(OC=C3C)C2)C
Compound: Cyanidin 7-arabinoside
SMILES: O1C(OC=2C=C3[O+]=C(C(O)=CC3=C(O)C2)C4=CC(O)=C(O)C=C4)C(O)C(O)C(O)C1
Compound: Cycloartomunin
SMILES: O1C=2C3=C(OC(C=C3)(C)C)C=C(O)C2C(=O)C=4C(OC=5C(C14)=CC(O)=C(OC)C5)C=C(C)C
Compound: Diosbulbinoside D
SMILES: O1[C@@]2(C[C@]3([C@]4([C@](CC(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=C3[C@@](C2)(C1=O)[H])(C(O[C@@H](C4)C=6C=COC6)=O)[H])C)[H])[H]
Compound: Ephedrannin A
SMILES: O1[C@]2(OC=3C([C@]([C@@H]2O)(C4=C1C=C(O)C5=C4OC(=C(O)C5=O)C6=CC=C(O)C=C6)[H])=C(O)C=C(O)C3)C7=CC=C(O)C=C7
Compound: Gemcitabine triphosphate
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(F)(F)[C@@H]1O)(OP(OP(O)(O)=O)(O)=O)(O)=O
Compound: Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside]
SMILES: O1C(C(O)C(O)C(O)C1OCC(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COC(=O)CCCCCCCCCCCCCCC)COC2OC(C(O)C(O)C2O)CO
Compound: Guavin B
SMILES: O1C2C(OC(=O)C=3C(C=4C(C(OC2)=O)=CC(O)=C(O)C4O)=C(O)C(O)=C(O)C3)[C@H](O)[C@@H](O)[C@@H]1OC5=CC(O)=C(C(O)=C5)C(=O)C6=CC=CC=C6
Compound: Isolimonic acid glucoside
SMILES: O1C2(C3(C(C4(C(CC3=O)C(OC4)(C)C)C(O)CC(O)=O)CCC2(C(OC5OC(C(O)C(O)C5O)CO)C=6C=COC6)C)C)C1C(O)=O
Compound: Isoorientin 7-glucoside
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)CO)C=C4OC(=CC(=O)C4=C2O)C5=CC(O)=C(O)C=C5
Compound: Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside]
SMILES: O([C@@H]1[C@H](O)[C@@H](O)[C@@H](OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)COC(=O)/C=C/C6=CC=C(O)C=C6
Compound: Kaempferol 3-alpha-L-arabinofuranoside
SMILES: O1C(C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO
Compound: Lucuminamide
SMILES: O1C(C(O)C(O)C(O)C1OC(C2=CC=CC=C2)C(=O)N)COC3OCC(O)C(O)C3O
Compound: Malvidin 3-laminaribioside
SMILES: O(C1[C@H](O)C(O[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)C1O)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)CO
Compound: 1D-myo-inositol 1,4-bisphosphate
SMILES: O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O
Compound: Mandelonitrile sophoroside
SMILES: O(C1C(O)C(O)C(OC1OC(C2=CC=CC=C2)C#N)CO)C3OC(C(O)C(O)C3O)CO
Compound: Mangostenol
SMILES: O1C2=C(C(O)=C(CC(O)C(C)=C)C(O)=C2)C(=O)C=3C(CC=C(C)C)=C(OC)C(O)=CC13
Compound: Methyl 1-propene-1-sulfenoselenoate
SMILES: [Se](S\C=C\C)C
Compound: Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside
SMILES: O1C(C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC)COC(=O)C4=CC(O)=C(O)C(O)=C4
Compound: MG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0)
SMILES: O(C[C@@H](O)CO)C(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: modafinil acid
SMILES: S(=O)(C(C1=CC=CC=C1)C2=CC=CC=C2)CC(O)=O
Compound: Mumefural
SMILES: OC(CC(OCC=1OC(=CC1)C=O)=O)(CC(O)=O)C(O)=O
Compound: N-[(4E,8Z)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide 1-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OCC(NC(=O)CCCCCCCCCCCCCCC)C(O)/C=C/CC/C=C/CCCCCCCCC)CO
Compound: N1-(2-Hydroxyethyl)flurazepam
SMILES: ClC1=CC2=C(N(CCOC)C(=O)CN=C2C=3C(F)=CC=CC3)C=C1
Compound: Na,Na-Dimethylhistamine
SMILES: N(CCC=1NC=NC1)(C)C
Compound: CDP-4-dehydro-3,6-dideoxy-D-glucose
SMILES: C[C@H]1OC(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: N'-Hydroxyneosaxitoxin
SMILES: OC1(O)C23N(CC1)C(=[N+]([O-])C(C3N=C(N2)N)COC(=O)NO)N
Compound: Osmanthuside A
SMILES: O1[C@@H]([C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1OCCC3=CC=C(O)C=C3)CO
Compound: PC(22:2(13Z,16Z)/24:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)([O-])=O