MonarchInit/C3PO huggingface dataset:
Compound: beta-d-glucose pentaacetate
SMILES: O1[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C)COC(=O)C
Compound: Ceronapril
SMILES: P(O[C@H](C(=O)N1[C@@H](CCC1)C(O)=O)CCCCN)(O)(=O)CCCCC2=CC=CC=C2
Compound: 13,14-Dihydro-15-keto Prostaglandin J2
SMILES: O=C1[C@@H]([C@@H](C/C=C\CCCC(O)=O)C=C1)CCC(=O)CCCCC
Compound: Izonsteride
SMILES: S(C1=CC2=C([C@@]3([C@](N(C(=O)CC3)C)(CC2)[H])C)C=C1)C=4SC=5C(N4)=C(CC)C=CC5
Compound: 1,4-Anhydro-6-O-dodecanoyl-2,3-bis-O-(2-hydroxyethyl)-D-glucitol
SMILES: O1[C@@]([C@H](OCCO)[C@@H](OCCO)C1)([C@H](O)COC(=O)CCCCCCCCCCC)[H]
Compound: alanyl-leucine
SMILES: OC(=O)C(NC(=O)C(N)C)CC(C)C
Compound: 1-Phenyl-1,3-octadecanedione
SMILES: O=C(CCCCCCCCCCCCCCC)CC(=O)C1=CC=CC=C1
Compound: Atagabalin
SMILES: OC(=O)CC1(C[C@@H]([C@H](C1)C)C)CN
Compound: Tonapofylline
SMILES: OC(=O)CCC12CCC(CC1)(CC2)C=3NC4=C(N3)N(C(=O)N(C4=O)CCC)CCC
Compound: Umirolimus
SMILES: O([C@H]1[C@H](OC)C[C@@H](CC1)C[C@H]([C@]2(OC(=O)[C@]3(N(CCCC3)C(=O)C(=O)[C@@]4(O[C@@](CC[C@H]4C)(C[C@H](OC)C(C)=CC=CC=C[C@H](C[C@H](C(=O)[C@H](OC)[C@H](O)C(=C[C@H](C(=O)C2)C)C)C)C)[H])O)[H])[H])C)CCOCC
Compound: (E)-4-(trimethylammonio)but-2-enoic acid
SMILES: C[N+](C)(C)C\C=C\C(O)=O
Compound: 3-oxoalanine
SMILES: [H]C(=O)C(N)C(O)=O
Compound: Silandrone
SMILES: [Si](O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(CC2)[H])[H])(CC1)[H])C)(C)(C)C
Compound: Almorexant
SMILES: FC(F)(F)C1=CC=C(CC[C@@H]2N(CCC=3C2=CC(OC)=C(OC)C3)[C@H](C4=CC=CC=C4)C(=O)NC)C=C1
Compound: 6-Prostaglandin I1
SMILES: O1[C@@]2([C@@]([C@H]([C@H](O)C2)/C=C/[C@@H](O)CCCCC)(C[C@@H]1CCCCC(O)=O)[H])[H]
Compound: 8-Hydroxyclomipramine
SMILES: ClC1=CC=2N(CCCN(C)C)C3=C(CCC2C=C1)C=C(O)C=C3
Compound: (2R)-3-[(1Z)-1-Hexadecen-1-yloxy]-2-hydroxypropyl dihydrogen phosphate
SMILES: P(OC[C@H](O)CO/C=C\CCCCCCCCCCCCCC)(O)(O)=O
Compound: 5-(8,11,14-pentadecatrienyl)resorcinol
SMILES: OC1=CC(CCCCCCC/C=C/C/C=C/CC=C)=CC(O)=C1
Compound: Bardoxolone methyl
SMILES: O=C1[C@]2([C@]([C@]3(C([C@@]4([C@@](CC3)(C(C(=O)C(=C4)C#N)(C)C)[H])C)=C1)C)(CC[C@@]5([C@]2(CC(CC5)(C)C)[H])C(OC)=O)C)[H]
Compound: 2-Amino-3-hydroxy-15-methyl-1-hexadecanesulfonic acid
SMILES: S(O)(=O)(=O)CC(N)C(O)CCCCCCCCCCCC(C)C
Compound: 4-tert-Butylphenyl Salicylate
SMILES: O(C1=CC=C(C(C)(C)C)C=C1)C(=O)C=2C(O)=CC=CC2
Compound: Zicronapine
SMILES: ClC1=CC=2[C@H](N3CC(N(CC3)C)(C)C)C[C@H](C2C=C1)C4=CC=CC=C4
Compound: N,N-dimethylformamide
SMILES: [H]C(=O)N(C)C
Compound: Clocortolone acetate
SMILES: Cl[C@@]12[C@]([C@]3([C@@]([C@H]([C@@H](C3)C)C(=O)COC(=O)C)(C[C@@H]1O)C)[H])(C[C@H](F)C=4[C@]2(C)C=CC(=O)C4)[H]
Compound: boxidine
SMILES: FC(F)(F)C1=CC=C(C2=CC=C(OCCN3CCCC3)C=C2)C=C1
Compound: 2-Hydroxyethyl 12-hydroxyoctadecanoate
SMILES: OC(CCCCCCCCCCC(OCCO)=O)CCCCCC
Compound: plinabulin
SMILES: CC(C)(C)C1=C(\C=C2/NC(=O)\C(NC2=O)=C\C2=CC=CC=C2)N=CN1
Compound: Meclorisone dibutyrate
SMILES: Cl[C@@]12[C@]([C@]3([C@@]([C@](OC(=O)CCC)([C@@H](C3)C)C(=O)COC(=O)CCC)(C[C@@H]1Cl)C)[H])(CCC=4[C@]2(C)C=CC(=O)C4)[H]
Compound: fluspiperone
SMILES: FC1=CC=C(N2C3(CCN(CC3)CCCC(=O)C4=CC=C(F)C=C4)C(=O)NC2)C=C1
Compound: Pexacerfont
SMILES: O(C1=NC(=C(C2=C3N(N=C2C)C(N[C@@H](CC)C)=NC(=N3)C)C=C1)C)C
Compound: Valyltyrosine
SMILES: O=C(NC(CC1=CC=C(O)C=C1)C(O)=O)C(N)C(C)C
Compound: carzenide
SMILES: S(=O)(=O)(N)C1=CC=C(C=C1)C(O)=O
Compound: 2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinediazonium
SMILES: O=C1NC(=O)NC=C1[N+]#N
Compound: 4-hydroxy-2-oxoglutarate(2-)
SMILES: OC(CC(=O)C([O-])=O)C([O-])=O
Compound: Cyclopentadecanolide
SMILES: O1CCCCCCCCCCCCCCC1=O
Compound: Phenol, 2-(3,7-dimethylocta-2,6-dienyl)-
SMILES: OC=1C(C\C=C(\CCC=C(C)C)/C)=CC=CC1
Compound: (2E)-3,7-Dimethyl-2,6-octadien-1-yl beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC/C=C(/CCC=C(C)C)\C)CO
Compound: Oxogestone Phenpropionate
SMILES: O([C@@H]([C@@]1([C@@]2([C@]([C@]3([C@](CC2)([C@@]4(C(CC3)=CC(=O)CC4)[H])[H])[H])(CC1)[H])C)[H])C)C(=O)CCC5=CC=CC=C5
Compound: Lup-20(29)-en-28-al, 3beta-hydroxy-
SMILES: O[C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(CC[C@H]5C(C)=C)C=O)[H])(CC3)[H])C)(CC2)C)[H])(CC1)C)[H])(C)C
Compound: Patidegib
SMILES: S(=O)(=O)(N[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4(C(C3)=C(C[C@@]5(O[C@]6([C@@](NC[C@H](C6)C)([C@H]5C)[H])[H])CC4)C)[H])(CC2)[H])[H])(CC1)C)[H])C
Compound: Chloramphenicol stearate
SMILES: ClC(Cl)C(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-])=O)C=C1)COC(=O)CCCCCCCCCCCCCCCCC
Compound: fluocortolone pivalate
SMILES: F[C@H]1C[C@]2([C@]3([C@@]([C@H]([C@@H](C3)C)C(=O)COC(=O)C(C)(C)C)(C[C@H](O)[C@@]2([C@@]4(C1=CC(=O)C=C4)C)[H])C)[H])[H]
Compound: 5-Hydroxydihydro-2,4(1H,3H)-pyrimidinedione
SMILES: OC1CNC(=O)NC1=O
Compound: lonapalene
SMILES: ClC1=CC2=C(C(OC(=O)C)=C(OC)C(OC)=C2OC(=O)C)C=C1
Compound: Setipiprant
SMILES: FC1=CC=2C3=C(N(C2C=C1)CC(O)=O)CCN(C3)C(=O)C=4C=5C(C=CC4)=CC=CC5
Compound: 2,3-Bis(octylsulfanyl)-1-propanol
SMILES: S(CCCCCCCC)C(CSCCCCCCCC)CO
Compound: 2,2-Bis(hydroxymethyl)propionic acid
SMILES: OCC(CO)(C)C(O)=O
Compound: actodigin
SMILES: O[C@@]12[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)CO)CC4)[H])C)(CC[C@@]1([C@H](CC2)C6=CCOC6=O)C)[H])[H]
Compound: LYSINOALANINE, (S,R)-
SMILES: OC(=O)[C@@H](N)CCCCNC[C@@H](N)C(O)=O
Compound: 3-Hydroxytridecanoic acid
SMILES: OC(CCCCCCCCCC)CC(O)=O
Compound: 4-hydroxy-4-(indol-3-ylmethyl)glutamic acid
SMILES: OC(CC=1C=2C(NC1)=CC=CC2)(C[C@H](N)C(O)=O)C(O)=O
Compound: 5alpha-Androstan-3beta-ol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)(CCC4)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: Nelotanserin
SMILES: BrC1=C(N(N=C1)C)C=2C=C(NC(=O)NC3=C(F)C=C(F)C=C3)C=CC2OC
Compound: 1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine
SMILES: O1[C@@H](N2CN=CC=C2)[C@H](O)[C@H](O)[C@H]1CO
Compound: naltriben
SMILES: O1[C@@]2([C@]34[C@](O)([C@](N(CC3)CC5CC5)(CC6=C4C1=C(O)C=C6)[H])CC7=C2OC=8C7=CC=CC8)[H]
Compound: 4beta-Phorbol
SMILES: O[C@@]12C(C1(C)C)C3[C@](O)(C(C2O)C)C4[C@](O)(CC(=C3)CO)C(=O)C(=C4)C
Compound: Ancriviroc
SMILES: BrC1=CC=C(\C(=N\OCC)\C2CCN(C3(CCN(CC3)C(=O)C=4C(=[N+]([O-])C=CC4C)C)C)CC2)C=C1
Compound: 2-(Sulfomethyl)-1,3-thiazolidine-4-carboxylic acid
SMILES: S1C(NC(C1)C(O)=O)CS(O)(=O)=O
Compound: 4-(2-(2-Chlorophenyl)ethyl)amino-8-methoxy-3,10-dimethyl-2,9-dioxatricyclo(4,3,1,0(3,7))decane
SMILES: ClC=1C(CCN[C@@H]2[C@]3(O[C@@]4(O[C@H](OC)[C@@]3([C@@](C2)([C@@H]4C)[H])[H])[H])C)=CC=CC1
Compound: Nalpha-Benzyl-N-[(1S)-1-(hydroxyamino)-3-methylbutyl]-L-tyrosinamide
SMILES: O=C(N[C@@H](NO)CC(C)C)[C@@H](NCC1=CC=CC=C1)CC2=CC=C(O)C=C2
Compound: 2-Amino-4-hydroxy-7,8-dihydro-6-pteridinecarboxamide
SMILES: O=C1N=C(NC=2NCC(=NC21)C(=O)N)N
Compound: Methyl N-formylnorleucylleucylphenylalaninate
SMILES: O=C(N[C@@H](CC1=CC=CC=C1)C(OC)=O)[C@@H](NC(=O)[C@@H](NC=O)CCCC)CC(C)C
Compound: Epelsiban
SMILES: O=C1N([C@]([C@H](CC)C)(C(=O)N[C@@]1(C2CC=3C(C2)=CC=CC3)[H])[H])[C@H](C4=C(N=C(C=C4)C)C)C(=O)N5CCOCC5
Compound: 1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid
SMILES: OC1(CC(O)C(O)C(=O)C1)C(O)=O
Compound: coniferol
SMILES: C1=C(C(=CC=C1/C=C/CO)O)OC
Compound: Bardoxolone
SMILES: O=C1[C@]2([C@]([C@]3(C([C@@]4([C@@](CC3)(C(C(=O)C(=C4)C#N)(C)C)[H])C)=C1)C)(CC[C@@]5([C@]2(CC(CC5)(C)C)[H])C(O)=O)C)[H]
Compound: Fasiglifam
SMILES: S(=O)(=O)(CCCOC1=CC(=C(C=2C=C(COC3=CC=4OC[C@H](C4C=C3)CC(O)=O)C=CC2)C(=C1)C)C)C
Compound: Emicerfont
SMILES: O(C1=CC(=C(N2CCC=3C2=NC(=CC3N4N=C(N5CCNC5=O)C=C4)C)C=C1)C)C
Compound: Elagolix
SMILES: FC1=C(C2=C(N(C(=O)N(C[C@H](NCCCC(O)=O)C3=CC=CC=C3)C2=O)CC4=C(C=CC=C4F)C(F)(F)F)C)C=CC=C1OC
Compound: Desfesoterodine
SMILES: OC1=C([C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2)C=C(C=C1)CO
Compound: kansuinin B
SMILES: O1[C@H]2[C@H]1C(C(=O)[C@H](O)[C@@H](OC(=O)C3=CC=CC=C3)C([C@H](OC(=O)C4=CC=CC=C4)[C@@]5([C@](OC(=O)C)([C@@H](O)[C@@](O)([C@@H]5OC(=O)C)C)C(=O)[C@H]2C)[H])=C)(C)C
Compound: 5,5-Dimethyl-4-(3-oxobutyl)dihydro-2(3H)-furanone
SMILES: O1C(C(CC1=O)CCC(=O)C)(C)C
Compound: 3,5-Dihydroxyphenyl dihydrogen phosphate
SMILES: P(OC1=CC(O)=CC(O)=C1)(O)(O)=O
Compound: SR-49498
SMILES: O=C(NCC1=CC=C(C=C1)C=2C(=CC=CC2)C3=NNN=N3)C4(NC(=O)CCCC)CCCC4
Compound: Golotimod
SMILES: OC(=O)[C@@H](NC(=O)CC[C@@H](N)C(O)=O)CC=1C=2C(NC1)=CC=CC2
Compound: D-xylonate
SMILES: OC[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O
Compound: salirasib
SMILES: S(C\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)C=1C(=CC=CC1)C(O)=O
Compound: gamma-Glutamyl-gamma-glutamylglutamic acid
SMILES: O=C(N[C@@H](CCC(O)=O)C(O)=O)CC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O
Compound: 1,3,5-Heptatriene
SMILES: C(=C\C)/C=C/C=C
Compound: Isopropyl 1-thio-beta-D-glucopyranoside
SMILES: S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(C)C
Compound: Aripiprazole cavoxil
SMILES: ClC1=C(N2CCN(CC2)CCCCOC3=CC=4N(C(=O)CCC4C=C3)COC(=O)CCCCC)C=CC=C1Cl
Compound: Lersivirine
SMILES: O(C1=C(N(N=C1CC)CCO)CC)C2=CC(=CC(=C2)C#N)C#N
Compound: 2-Hydroxyethyl (9Z)-9-octadecenoate
SMILES: O(C(=O)CCCCCCC\C=C\CCCCCCCC)CCO
Compound: Opiorphin
SMILES: O=C(N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)CO)[C@@H](NC(=O)[C@@H](N)CCC(=O)N)CCCN=C(N)N
Compound: pentiapine
SMILES: S1C=2N(C(N3CCN(CC3)C)=NC=4C1=CC=CC4)C=CN2
Compound: perphenazine decanoate
SMILES: ClC1=CC=2N(CCCN3CCN(CC3)CCOC(=O)CCCCCCCCC)C=4C(SC2C=C1)=CC=CC4
Compound: bis(2-ethylhexyl) phthalate
SMILES: CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
Compound: Cloprostenol
SMILES: ClC=1C=C(OC[C@H](O)\C=C\[C@@H]2[C@H]([C@@H](O)C[C@H]2O)C/C=C\CCCC(O)=O)C=CC1
Compound: spiroxasone
SMILES: S([C@H]1[C@]2([C@]3([C@@]([C@@]4(OCCC4)CC3)(CC[C@@]2([C@@]5(C(C1)=CC(=O)CC5)C)[H])C)[H])[H])C(=O)C
Compound: evatanepag
SMILES: S(=O)(=O)(N(CC1=CC=C(C(C)(C)C)C=C1)CC2=CC(OCC(O)=O)=CC=C2)C=3C=CC=NC3
Compound: Viminol hydroxybenzoate
SMILES: ClC=1C(CN2C(C(OC(=O)C3=CC=C(O)C=C3)CN(C(CC)C)C(CC)C)=CC=C2)=CC=CC1
Compound: beta-D-Fructofuranosyl 4-O-decanoyl-alpha-D-glucopyranoside
SMILES: O1[C@@](O[C@H]2O[C@@H]([C@@H](OC(=O)CCCCCCCCC)[C@H](O)[C@H]2O)CO)([C@@H](O)[C@H](O)[C@H]1CO)CO
Compound: Dexamethasone Phenylpropionate
SMILES: F[C@@]12[C@]([C@]3([C@@]([C@](O)([C@@H](C3)C)C(=O)COC(=O)CCC4=CC=CC=C4)(C[C@@H]1O)C)[H])(CCC=5[C@]2(C)C=CC(=O)C5)[H]
Compound: Aleuretic Acid
SMILES: OC(C(O)CCCCCCO)CCCCCCCC(O)=O
Compound: 2,6-di-tert-butyl-4-ethylphenol
SMILES: OC1=C(C(C)(C)C)C=C(C=C1C(C)(C)C)CC
Compound: N-Acetyl Zonisamide
SMILES: S(=O)(=O)(NC(=O)C)CC1=NOC=2C1=CC=CC2
Compound: Pseudo-Anisatin
SMILES: O[C@]12[C@@]3([C@H](C[C@H]1O)C)CC(=O)[C@@](O)([C@@]2(COC(=O)C3)C)C
Compound: thymidine
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Compound: Monatepil
SMILES: S1C=2C(C(NC(=O)CCCN3CCN(CC3)C4=CC=C(F)C=C4)C=5C(C1)=CC=CC5)=CC=CC2
Compound: Methyl (9E)-9-octadecenoate
SMILES: O(C(=O)CCCCCCC\C=C\CCCCCCCC)C
Compound: Ganglioside GM2 (d18:1/12:0)
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)CCCCCCCCCCC)[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)CO)C(O)=O
Compound: 4-[1-Cyclohexyl-2-(2-piperidinyl)ethyl]cyclohexanol
SMILES: OC1CCC(C(C2CCCCC2)CC3NCCCC3)CC1
Compound: Ladostigil
SMILES: O(C1=CC=2[C@H](NCC#C)CCC2C=C1)C(=O)N(CC)C
Compound: Pruvanserin
SMILES: FC1=CC=C(CCN2CCN(CC2)C(=O)C=3C=4NC=C(C4C=CC3)C#N)C=C1
Compound: Difeterol
SMILES: O(CCN(C(C(O)C1=CC=CC=C1)C)C)C(C2=CC=CC=C2)C3=CC=CC=C3
Compound: 4-Acetylaminobiphenyl
SMILES: O=C(NC1=CC=C(C2=CC=CC=C2)C=C1)C
Compound: bolmantalate
SMILES: O([C@@H]1[C@@]2([C@]([C@]3([C@](CC2)([C@@]4(C(CC3)=CC(=O)CC4)[H])[H])[H])(CC1)[H])C)C(=O)C56CC7CC(C5)CC(C6)C7
Compound: Aspartic acid, N-salicyloyl-
SMILES: OC(=O)[C@@H](NC(=O)C=1C(O)=CC=CC1)CC(O)=O
Compound: 2,3-Dimethoxy-5-methyl-6-(3-methyl-2-buten-1-yl)-1,4-benzenediol
SMILES: O(C1=C(O)C(=C(C(O)=C1OC)C)CC=C(C)C)C
Compound: O-propan-2-yl hexanethioate
SMILES: CCCCCC(=S)OC(C)C
Compound: cositecan
SMILES: [Si](CCC1=C2CN3C(C2=NC=4C1=CC=CC4)=CC=5[C@@](O)(CC)C(OCC5C3=O)=O)(C)(C)C
Compound: Avagacestat
SMILES: ClC1=CC=C(S(=O)(=O)N([C@H](CCC(F)(F)F)C(=O)N)CC2=C(F)C=C(C=C2)C=3N=CON3)C=C1
Compound: Tozadenant
SMILES: S1C2=C(N3CCOCC3)C=CC(OC)=C2N=C1NC(=O)N4CCC(O)(CC4)C
Compound: 11-Deoxy prostaglandin F2
SMILES: OC1C(C(CC1)C=CC(O)CCCCC)CC=CCCCC(O)=O
Compound: pinadoline
SMILES: ClC1=CC=2N(CC=3C(OC2C=C1)=CC=CC3)C(=O)NNC(=O)CCCCCl
Compound: 9-(2,3-dihydroxypropoxy)-9-oxononanoic acid
SMILES: O(C(=O)CCCCCCCC(O)=O)CC(O)CO
Compound: Benzo[b]naphtho[2,1-d]thiophene
SMILES: S1C2=C(C=3C1=CC=CC3)C=CC=4C2=CC=CC4
Compound: 2-Amino-1,3,4-octadecanetriol
SMILES: OC(CCCCCCCCCCCCCC)C(O)C(N)CO
Compound: glycine betaine
SMILES: C[N+](C)(C)CC([O-])=O
Compound: calceolarioside A
SMILES: O1[C@@H]([C@@H](OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1OCCC3=CC(O)=C(O)C=C3)CO
Compound: tetradec-5-ynoic acid
SMILES: OC(=O)CCCC#CCCCCCCCC
Compound: trodusquemine
SMILES: S(O[C@H](CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@H]3O)(C[C@@H](NCCCNCCCCNCCCN)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C)C(C)C)(O)(=O)=O
Compound: alpha-D-Glucopyranosyl 2-O-stearoyl-alpha-D-glucopyranoside
SMILES: O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1OC(=O)CCCCCCCCCCCCCCCCC)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: Butylphthalide
SMILES: O1C(CCCC)C=2C(C1=O)=CC=CC2
Compound: Vetiveryl acetate
SMILES: O(C1CC(C2C(CC(C2)=C(C)C)C(=C1)C)C)C(=O)C
Compound: Palmidin A
SMILES: O=C1C2=C(C(C3C4=C(C(=O)C5=C3C=CC=C5O)C(O)=CC(=C4)CO)C6=C1C(O)=CC(O)=C6)C=C(C=C2O)C
Compound: treloxinate
SMILES: ClC1=CC=2CC3=C(OC(OC2C=C1)C(OC)=O)C=CC(Cl)=C3
Compound: Gonan-3-ol
SMILES: OC1CC2[C@@]([C@@]3([C@]([C@]4([C@](CC3)(CCC4)[H])[H])(CC2)[H])[H])(CC1)[H]
Compound: azatepa
SMILES: S1C(N(P(=O)(N2CC2)N3CC3)CC)=NN=C1
Compound: dihydrostreptomycin 3'alpha,6-bisphosphate
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](C)[C@]1(O)COP(O)(O)=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N
Compound: 7,8-Didehydro-4,5-epoxymorphinan-3,6-diol
SMILES: O1C2[C@]34[C@]([C@](NCC3)(CC5=C4C1=C(O)C=C5)[H])(C=CC2O)[H]
Compound: 2,4-Dihydroxy-2,5-dimethyl-3(2H)-thiophenone
SMILES: S1C(O)(C(=O)C(O)=C1C)C
Compound: Sagopilone
SMILES: S1C2=C(N=C1C)C=C([C@H]3OC(=O)C[C@H](O)C(C(=O)[C@@H]([C@@H](O)[C@H](CCC[C@]4(O[C@]4(C3)[H])C)C)CC=C)(C)C)C=C2
Compound: (+)-a(S)-butyr-amido-r-butyrolactone
SMILES: O1CC[C@H](NC(=O)CCC)C1=O
Compound: (2S)-2-Amino-8-hydroxyoctanoic acid
SMILES: OCCCCCC[C@H](N)C(O)=O
Compound: arteflene
SMILES: FC(F)(F)C1=C(/C=C\[C@@]2(OO[C@]3(C[C@@]2(CC(=O)[C@H]3C)[H])[H])C)C=CC(=C1)C(F)(F)F
Compound: (2E)-2-Tetradecenal
SMILES: O=C\C=C\CCCCCCCCCCC
Compound: Bifeprunox
SMILES: O1C=2C(N3CCN(CC3)CC4=CC(=CC=C4)C5=CC=CC=C5)=CC=CC2NC1=O
Compound: Crolibulin
SMILES: BrC1=CC([C@@H]2C3=C(OC(N)=C2C#N)C(N)=C(N)C=C3)=CC(OC)=C1OC
Compound: L-Valyl-L-prolylglycyl-L-prolyl-N5-(diaminomethylene)-L-ornithine
SMILES: O=C(NCC(=O)N1[C@@H](CCC1)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)[C@H]2N(CCC2)C(=O)[C@@H](N)C(C)C
Compound: N(6)-acetyl-L-lysine
SMILES: CC(=O)NCCCC[C@H](N)C(O)=O
Compound: Apratastat
SMILES: S1C([C@@H](N(S(=O)(=O)C2=CC=C(OCC#CCO)C=C2)CC1)C(=O)NO)(C)C
Compound: Alanyl-N-(6-amino-2-pyridinyl)-alpha-glutamine
SMILES: O=C(NC=1N=C(N)C=CC1)C(NC(=O)C(N)C)CCC(O)=O
Compound: 4,4'-propane-2,2-diylbis(tetrachlorophenol)
SMILES: ClC1=C(C(C2=C(Cl)C(Cl)=C(O)C(Cl)=C2Cl)(C)C)C(Cl)=C(Cl)C(O)=C1Cl
Compound: 4-(4-(P-Chlorophenyl)-2,5,6-Trihydropyridino)-4'-Fluorobutyrophenone
SMILES: ClC1=CC=C(C=2CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C=C1
Compound: cholesterol beta-d-glucoside
SMILES: O(C1CC=2[C@@](C3C(C4[C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)CC2)(CC1)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O
Compound: 2-Methoxy-1-(3-methyl-2-buten-1-yl)-4-[(Z)-2-phenylvinyl]benzene
SMILES: O(C1=C(CC=C(C)C)C=CC(=C1)/C=C\C2=CC=CC=C2)C
Compound: tolpyrramide
SMILES: S(=O)(=O)(NC(=O)N1CCCC1)C2=CC=C(C=C2)C
Compound: beta-D-Fructofuranosyl 4-O-dodecanoyl-alpha-D-glucopyranoside
SMILES: O1[C@@](O[C@H]2O[C@@H]([C@@H](OC(=O)CCCCCCCCCCC)[C@H](O)[C@H]2O)CO)([C@@H](O)[C@H](O)[C@H]1CO)CO
Compound: clazolam
SMILES: ClC1=CC=2C3N(CCC=4C3=CC=CC4)CC(=O)N(C2C=C1)C
Compound: 10-Methyl-9(10H)-acridone
SMILES: O=C1C=2C(N(C=3C1=CC=CC3)C)=CC=CC2
Compound: (2S)-3-Hydroxy-1,2-propanediyl dibutanoate
SMILES: O([C@H](COC(=O)CCC)CO)C(=O)CCC
Compound: Liafensine
SMILES: N1(C[C@H](C2=C(C1)C=C(C=C2)C3=NN=C(N)C=C3)C4=CC=5C(C=C4)=CC=CC5)C
Compound: Diphenyl sulfoxide
SMILES: S(=O)(C1=CC=CC=C1)C2=CC=CC=C2
Compound: Itarnafloxin
SMILES: FC1=C(N2CC(CC2)C3=NC=CN=C3)C=4OC=5C(N6C4C(=C1)C(=O)C(=C6)C(=O)NCC[C@H]7N(CCC7)C)=CC=8C(C5)=CC=CC8
Compound: Pregnane-3,3-diol
SMILES: OC1(O)CC2[C@@]([C@@]3([C@]([C@]4([C@@]([C@H](CC4)CC)(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: L-Glutathione (reduced)
SMILES: SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: Galeterone
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@](CC3)(C(N5C=6C(N=C5)=CC=CC6)=CC4)C)[H])(CC2)[H])[H])(CC1)C
Compound: 2-Acetamido-2,6-dideoxy-alpha-D-galactopyranose
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](NC(=O)C)[C@H]1O)C
Compound: Olaquindox [BAN:INN]
SMILES: O=[N+]1C(=C(N([O-])C=2C1=CC=CC2)C)C(=O)NCCO
Compound: 6-O-[Bis(diisopropylamino)acetyl]hexonic acid
SMILES: O(C(=O)C(N(C(C)C)C(C)C)N(C(C)C)C(C)C)CC(O)C(O)C(O)C(O)C(O)=O
Compound: spiro[3H-indole-3,5'(4'H)-thiazol]-2-ol, 2'-(methylthio)-
SMILES: S1C2(C=3C(NC2=O)=CC=CC3)CN=C1SC
Compound: remogliflozin etabonate
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=NN(C(=C2CC3=CC=C(OC(C)C)C=C3)C)C(C)C)COC(OCC)=O
Compound: TG(20:1(11Z)/20:1(11Z)/20:1(11Z))
SMILES: O(C(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCCCC/C=C\CCCCCCCC
Compound: terrein
SMILES: O[C@@H]1[C@@H](O)C(=O)C=C1/C=C/C
Compound: Dasolampanel
SMILES: ClC=1C(=C(O[C@@H]2C[C@]3([C@@](CC2)(CN[C@@H](C3)C(O)=O)[H])[H])C=CC1)C4=NNN=N4
Compound: N-[(1S)-4-Carbamimidamido-1-carboxybutyl]asparaginylaspartic acid
SMILES: O=C(N[C@@H](CCCN=C(N)N)C(O)=O)CC(N)C(=O)NC(CC(O)=O)C(O)=O
Compound: arildone
SMILES: ClC1=C(OCCCCCCC(C(=O)CC)C(=O)CC)C=CC(OC)=C1
Compound: Velneperit
SMILES: S(=O)(=O)(NC1CCC(CC1)C(=O)NC2=NC=C(C=C2)C(F)(F)F)C(C)(C)C
Compound: 5-(5-Methyl-2-furyl)-2,3-dihydro-1H-pyrrolizine
SMILES: O1C(C=2N3CCCC3=CC2)=CC=C1C
Compound: palinavir
SMILES: O([C@H]1C[C@H](N(CC1)C[C@@H](O)[C@@H](NC(=O)[C@@H](NC(=O)C2=NC=3C(C=C2)=CC=CC3)C(C)C)CC4=CC=CC=C4)C(=O)NC(C)(C)C)CC5=CC=NC=C5
Compound: cystathionine
SMILES: NC(CCSCC(N)C(O)=O)C(O)=O
Compound: (7alpha,13beta)-2-Oxospartein-13-yl 1H-pyrrole-2-carboxylate
SMILES: O([C@@H]1C[C@@]2(N(C[C@]3(C[C@]2(CN4[C@@]3(CCCC4=O)[H])[H])[H])CC1)[H])C(=O)C=5NC=CC5
Compound: Ganglioside GD2 (d18:1/9Z-18:1)
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)CCCCCCC/C=C\CCCCCCCC)[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-(5-Oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)octanamide
SMILES: S1SC=C2NC(=O)C(NC(=O)CCCCCCC)=C12
Compound: Cinperene
SMILES: O=C1NC(=O)CCC1(C2CCN(CC2)C/C=C/C3=CC=CC=C3)C4=CC=CC=C4
Compound: Estra-1,3,5(10)-trien-3-yl hydrogen sulfate
SMILES: S(OC1=CC2=C([C@@]3([C@]([C@]4([C@](CC3)(CCC4)C)[H])(CC2)[H])[H])C=C1)(O)(=O)=O
Compound: arclofenin
SMILES: ClC1=CC(=C(NC(=O)CN(CC(O)=O)CC(O)=O)C=C1)C(=O)C2=CC=CC=C2
Compound: sulukast
SMILES: S([C@@H]([C@@H](O)C=1C=C(C=CC1)C2=NNN=N2)/C=C/C=C\CCCCCCCCC)CCC(O)=O
Compound: (8E)-2-Amino-8-octadecene-1,3,4-triol
SMILES: OC(C(O)C(N)CO)CCC/C=C/CCCCCCCCC
Compound: Apaziquone
SMILES: O=C1C(N2CC2)=CC(=O)C=3N(C(=C(C31)CO)/C=C/CO)C
Compound: Adhyperforin
SMILES: O=C1C2(C(C(CC1(C(O)=C(C2=O)CC=C(C)C)CC=C(C)C)CC=C(C)C)(CCC=C(C)C)C)C(=O)C(CC)C
Compound: (S)-mandelate
SMILES: O[C@H](C([O-])=O)c1ccccc1
Compound: beta-D-Fructofuranosyl 4-O-(2-methylbutanoyl)-alpha-D-glucopyranoside
SMILES: O1[C@@](O[C@H]2O[C@@H]([C@@H](OC(=O)C(CC)C)[C@H](O)[C@H]2O)CO)([C@@H](O)[C@H](O)[C@H]1CO)CO
Compound: 1,26-Hexacosanediyl (2E,2'E)bis[3-(3,4-dihydroxyphenyl)acrylate]
SMILES: O(CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(O)=C(O)C=C1)C(=O)/C=C/C2=CC(O)=C(O)C=C2
Compound: Selamectin
SMILES: O1[C@](C2CCCCC2)([C@H](CC[C@@]13O[C@]4(C[C@](OC(=O)[C@]5([C@@]6(O)[C@](OCC6=CC=C[C@@H]([C@H](O[C@@H]7O[C@H]([C@H](O)[C@@H](OC)C7)C)C(=CC4)C)C)(/C(=N\O)/C(=C5)C)[H])[H])(C3)[H])[H])C)[H]
Compound: (2R)-2-Hydroxy-3-(octadecyloxy)propyl dihydrogen phosphate
SMILES: P(OC[C@H](O)COCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: irdabisant
SMILES: O(CCCN1[C@@H](CCC1)C)C2=CC=C(C=C2)C3=NNC(=O)C=C3
Compound: Gedocarnil
SMILES: ClC1=CC=C(OC=2C=3C=4C(NC3C=CC2)=CN=C(C4COC)C(OC(C)C)=O)C=C1
Compound: 4-Methylumbelliferyl beta-D-cellobioside
SMILES: O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC2=CC=3OC(=O)C=C(C3C=C2)C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
Compound: 3,7-Epoxycaryophyllan-6-One
SMILES: O1C2(C3C(C(C3)(C)C)CCC1(C(=O)CC2)C)C
Compound: Ethyl (4beta,8alpha,9R)-6'-methoxycinchonan-9-yl carbonate
SMILES: O([C@@H]([C@]1(N2C[C@@H]([C@@](C1)(CC2)[H])C=C)[H])C3=C4C(=NC=C3)C=CC(OC)=C4)C(OCC)=O
Compound: 14,18-Dihydroxy-12-oxo-9,13,15-octadecatrienoic acid
SMILES: OC(=O)CCCCCCC/C=C\CC(=O)/C=C(\O)/C=C/CCO
Compound: Deslorelin
SMILES: O=C(N1[C@@H](CCC1)C(=O)NCC)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=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=7C=8C(NC7)=CC=CC8)CC(C)C)CCCN=C(N)N
Compound: Arginyl-4-hydroxyproline
SMILES: OC1C[C@H](N(C1)C(=O)[C@@H](N)CCCN=C(N)N)C(O)=O
Compound: Nisterime acetate
SMILES: Cl[C@@H]/1C[C@@]2([C@@]3([C@]([C@]4([C@](CC3)([C@@H](OC(=O)C)CC4)C)[H])(CC[C@]2(C\C1=N\OC5=CC=C([N+]([O-])=O)C=C5)[H])[H])[H])C
Compound: Suritozole
SMILES: S=C1N(C(=NN1C)C2=CC(F)=CC=C2)C
Compound: Atractyloside (potassium salt)
SMILES: [K+].[K+].S(OC1C(OC(=O)CC(C)C)C(OC2C[C@]3(C4[C@]5(CC(CC4)C(C5O)=C)CCC3C(C2)C(O)=O)C)OC(C1OS([O-])(=O)=O)CO)([O-])(=O)=O
Compound: 3-Methylcyclopentene
SMILES: C1(CCC=C1)C
Compound: Vetrabutine
SMILES: O(C=1C=C(C(N(C)C)CCCC2=CC=CC=C2)C=CC1OC)C
Compound: Fenestrel
SMILES: OC(=O)C1C(C(C(=CC1)C2=CC=CC=C2)CC)C
Compound: 1-(5-O-Phosphonopentofuranosyl)-2,4(1H,3H)-pyrimidinedione
SMILES: P(OCC1OC(N2C(=O)NC(=O)C=C2)C(O)C1O)(O)(O)=O
Compound: lergotrile
SMILES: ClC=1NC=2C3=C([C@@]4([C@](N(C[C@@H](C4)CC#N)C)(CC31)[H])[H])C=CC2
Compound: L-Phenylalaninamide, L-tyrosyl-L-prolyl-L-tryptophyl-
SMILES: O=C(N[C@@H](CC=1C=2C(NC1)=CC=CC2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)[C@H]4N(CCC4)C(=O)[C@@H](N)CC5=CC=C(O)C=C5
Compound: 3,16,21,28-Tetrahydroxyolean-12-en-22-yl (2Z)-2-methyl-2-butenoate
SMILES: O[C@H]1[C@@]2([C@](C=3[C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C([C@@H](O)CC5)(C)C)[H])C)(CC3)[H])C)(C1)C)(CC([C@@H](OC(=O)/C(/C)=C\C)[C@@H]2O)(C)C)[H])CO
Compound: Jujuboside A
SMILES: O1[C@]23O[C@H](C[C@](O)([C@@]3([C@@]4([C@]([C@]5([C@@]([C@@]6([C@@](CC5)(C([C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)CO[C@@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@H]%10O)CO)[C@H]7O[C@@H]%11O[C@H]([C@H](O)[C@@H](O)[C@H]%11O)C)CC6)(C)C)[H])C)(CC4)[H])C)(C2)C1)[H])[H])C)C=C(C)C
Compound: Hydroxyhaloperidol
SMILES: ClC1=CC=C(C2(O)CCN(CC2)CCCC(O)C3=CC=C(F)C=C3)C=C1
Compound: 3-Hydroxy-9-(4-hydroxyphenyl)-1H,3H-benzo[de]isochromen-1-one
SMILES: O1C(O)C=2C=3C(=C(C=CC3C=CC2)C4=CC=C(O)C=C4)C1=O
Compound: Azabon
SMILES: S(=O)(=O)(N1CC2CCC(CC2)C1)C3=CC=C(N)C=C3
Compound: Pancopride
SMILES: ClC=1C=C(C(=O)NC2C3CCN(C2)CC3)C(OCC4CC4)=CC1N
Compound: (2E)-2,5-Dichloro-4-oxo-2-hexenedioic acid
SMILES: ClC(C(=O)/C=C(/Cl)\C(O)=O)C(O)=O
Compound: beloxamide
SMILES: O(N(CCCC1=CC=CC=C1)C(=O)C)CC2=CC=CC=C2
Compound: Anhydrovitamin A
SMILES: C\1(CCC=C(/C1=C/C=C(\C)/C=C/C=C(\C)/C=C)C)(C)C
Compound: cholesta-5,7-dien-3beta-ol
SMILES: [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Compound: 3'-Hydroxycotinine, Cis-
SMILES: O[C@H]1C[C@H](N(C1=O)C)C=2C=CC=NC2
Compound: (E)-2-[(2S)-2-Amino-2-carboxyethoxy]-2-hydroxyethenediazonium
SMILES: O(C[C@H](N)C(O)=O)/C(/O)=C/[N+]#N
Compound: Salvinorin B
SMILES: O1[C@@H](C[C@@]2([C@@]3([C@@](CC[C@]2(C1=O)[H])([C@@H](C[C@H](O)C3=O)C(OC)=O)C)[H])C)C=4C=COC4
Compound: libenzapril
SMILES: O=C1N(C=2C(CC[C@@H]1N[C@@H](CCCCN)C(O)=O)=CC=CC2)CC(O)=O
Compound: Uracil-(2-13C)
SMILES: O=[13C]1NC(=O)C=CN1
Compound: sulnidazole
SMILES: S=C(OC)NCCN1C(=NC=C1[N+]([O-])=O)CC
Compound: Fukinolic acid
SMILES: O[C@](CC1=CC(O)=C(O)C=C1)([C@H](OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C(O)=O)C(O)=O
Compound: Fispemifene
SMILES: ClCC/C(=C(/C1=CC=C(OCCOCCO)C=C1)\C2=CC=CC=C2)/C3=CC=CC=C3
Compound: (2R)-2,3-Dihydroxypropyl nonadecanoate
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC)C[C@H](O)CO
Compound: (2E,4E,12Z)-N-Isobutyl-2,4,12-octadecatrienamide
SMILES: O=C(NCC(C)C)\C=C\C=C\CCCCCC/C=C/CCCCC
Compound: methyl sulfate
SMILES: COS(O)(=O)=O
Compound: Hemorphin-4
SMILES: O=C(N[C@@H](CC=1C=2C(NC1)=CC=CC2)C(=O)N[C@@H]([C@H](O)C)C(O)=O)[C@H]3N(CCC3)C(=O)[C@@H](N)CC4=CC=C(O)C=C4
Compound: TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:0)[iso3]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: Rifamexil
SMILES: S1C2=C(N=C1N(CC)CC)C=3C=4C(=O)[C@]5(OC=C[C@H](OC)[C@H]([C@@H](OC(=O)C)[C@@H]([C@H](O)[C@@H]([C@@H](O)[C@@H](C)C=CC=C(C(=O)NC2=C(O)C3C(O)=C(C4O5)C)C)C)C)C)C
Compound: Icotidine
SMILES: O(C1=C(N=CC=C1)CCCCNC=2NC(=O)C(CC=3C=CC(=NC3)C)=CN2)C
Compound: temanogrel
SMILES: O1CCN(CC1)CCOC2=C(C=3N(N=CC3)C)C=C(NC(=O)C4=CC(OC)=CC=C4)C=C2
Compound: Samidorphan
SMILES: O[C@@]12[C@]3(CCN([C@@]1(CC4=C3C(O)=C(C=C4)C(=O)N)[H])CC5CC5)CC(=O)CC2
Compound: 4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one
SMILES: O1C(C(O)C=2C(C1=O)=C(O)C(OC)=C(O)C2)C
Compound: Taranabant
SMILES: ClC1=CC=C(C[C@H]([C@@H](NC(=O)C(OC2=NC=C(C=C2)C(F)(F)F)(C)C)C)C=3C=C(C=CC3)C#N)C=C1
Compound: Aglepristone
SMILES: O[C@@]1([C@@]2([C@]([C@]3(C([C@H](C2)C4=CC=C(N(C)C)C=C4)=C5C(CC3)=CC(=O)CC5)[H])(CC1)[H])C)/C=C\C
Compound: Tariquidar
SMILES: O(C=1C=C2CN(CCC2=CC1OC)CCC3=CC=C(NC(=O)C=4C(NC(=O)C5=CC=6C(N=C5)=CC=CC6)=CC(OC)=C(OC)C4)C=C3)C
Compound: Dinsed
SMILES: S(=O)(=O)(NCCNS(=O)(=O)C=1C=C([N+]([O-])=O)C=CC1)C=2C=C([N+]([O-])=O)C=CC2
Compound: N-Acetylleucylleucylleucylleucyltyrosinamide
SMILES: O=C(N[C@@H](CC(C)C)C(=O)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@@H](NC(=O)C)CC(C)C)CC(C)C
Compound: Salvianolic acid D
SMILES: O([C@H](CC1=CC(O)=C(O)C=C1)C(O)=O)C(=O)\C=C\C2=C(CC(O)=O)C(O)=C(O)C=C2
Compound: Diadinoxanthin
SMILES: O1[C@@]2([C@]1(C[C@@H](O)CC2(C)C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C#CC=3C(C[C@H](O)CC3C)(C)C)\C)\C
Compound: Cyclododecanone
SMILES: O=C1CCCCCCCCCCC1
Compound: (2Z)-4-Methyl-2-phenyl-2-pentenal
SMILES: O=C/C(=C\C(C)C)/C1=CC=CC=C1
Compound: N-Vanillyloleamide
SMILES: O=C(NCC1=CC(OC)=C(O)C=C1)CCCCCCC/C=C\CCCCCCCC
Compound: Methyl 3-[5-(1-propyn-1-yl)-2-thienyl]propanoate
SMILES: S1C(CCC(OC)=O)=CC=C1C#CC
Compound: spinacine
SMILES: OC(=O)[C@H]1NCC=2NC=NC2C1
Compound: Buterizine
SMILES: N1(CCN(CC1)CC2=CC=3N=C(N(C3C=C2)CC)CCCC)C(C4=CC=CC=C4)C5=CC=CC=C5
Compound: 5alpha-cholestan-3-one
SMILES: [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2
Compound: Pyrogallin
SMILES: OC=1C=2C(C=CC1O)=CC=CC(=O)C2O
Compound: (4-Bromo-1,3-phenylene)dimethanediol
SMILES: BrC1=C(C=C(C(O)O)C=C1)C(O)O
Compound: 1-oleoyl-lysophosphatidic acid
SMILES: P(OCC(O)COC(=O)CCCCCCC/C=C/CCCCCCCC)(O)(O)=O
Compound: Asparaginyl-4-hydroxyproline
SMILES: OC1C[C@H](N(C1)C(=O)[C@@H](N)CC(=O)N)C(O)=O
Compound: Camicinal
SMILES: FC=1C=C(NC2CCN(CC2)C(=O)CC3=CC=C(CN4C[C@@H](NCC4)C)C=C3)C=CC1
Compound: 6-Chloro-1H-purine
SMILES: ClC1=NC=NC=2N=CNC21
Compound: Ciprostene
SMILES: O[C@H]1[C@@H]([C@@]2([C@](C1)(C/C(/C2)=C\CCCC(O)=O)C)[H])/C=C/[C@@H](O)CCCCC
Compound: Resocortol butyrate
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)CC)C(=O)CCC
Compound: Clazolimine
SMILES: ClC1=CC=C(N2CC(=O)N(C2=N)C)C=C1
Compound: (2E)-5-methyl-2-phenylhex-2-enal
SMILES: O=C\C(=C\CC(C)C)\C1=CC=CC=C1
Compound: 4-methylumbelliferyl acetate
SMILES: CC(=O)Oc1ccc2c(C)cc(=O)oc2c1
Compound: 4-Ethynyltoluene
SMILES: C1(=CC=C(C=C1)C#C)C
Compound: Ulipristal
SMILES: O[C@]1([C@@]2([C@]([C@]3(C([C@H](C2)C4=CC=C(N(C)C)C=C4)=C5C(CC3)=CC(=O)CC5)[H])(CC1)[H])C)C(=O)C
Compound: 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid
SMILES: OC1(CC(O)C(O)C(O)C1)C(O)=O
Compound: N-Acetylleucylleucylleucyltyrosinamide
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@@H](NC(=O)C)CC(C)C)CC(C)C
Compound: 3-(2,8,13,14,17,18-Hexahydroxytriacontyl)-5-methyl-2(5H)-furanone
SMILES: OC(C(O)CCCCC(O)CCCCCC(O)CC1=CC(OC1=O)C)CCC(O)C(O)CCCCCCCCCCCC
Compound: N-Linoleoyl-4-Aminobutyric Acid
SMILES: O=C(NCCCC(O)=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: Bevenopran
SMILES: O1CCC(CC1)CCNCC2=CC(OC)=C(OC3=NC=C(N=C3)C(=O)N)C=C2
Compound: elpamotide
SMILES: O=C(N1[C@@H](CCC1)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@H](CC)C)C(O)=O)CC(=O)N)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)CC2=CC=CC=C2)C(C)C
Compound: 2-Ethyl-4,5-Dimethyloxazole
SMILES: O1C(=NC(=C1C)C)CC
Compound: Dexamethasone 21-(4-Pyridinecarboxylate)
SMILES: F[C@@]12[C@]([C@]3([C@@]([C@](O)([C@@H](C3)C)C(=O)COC(=O)C4=CC=NC=C4)(C[C@@H]1O)C)[H])(CCC=5[C@]2(C)C=CC(=O)C5)[H]
Compound: 2-C-methyl-D-erythritol 4-(dihydrogen phosphate)
SMILES: C[C@](O)(CO)[C@H](O)COP(O)(O)=O
Compound: Mycalolide B
SMILES: O(C(C(CCC(OC(=O)C(OC)COC)C(C(OC(=O)C)C(C)C=CN(C)C=O)C)C)CC1OC(=O)CC(O)CC=CC(=O)C(C(OC)C=2N=C(OC2)C=3N=C(OC3)C=4N=C(OC4)C=CCC(OC)C1C)C)C
Compound: Elsibucol
SMILES: S(C1=CC(C(C)(C)C)=C(OCCCC(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: 3-[(3-Hydroxyundecanoyl)oxy]-4-(trimethylammonio)butanoate
SMILES: O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)CC(O)CCCCCCCC
Compound: AL 8810
SMILES: F[C@@H]1[C@@H]([C@H]([C@@H](O)C1)C/C=C\CCCC(O)=O)/C=C/[C@H](O)C2CC=3C(C2)=CC=CC3
Compound: Jujuboside B
SMILES: O1[C@]23O[C@H](C[C@](O)([C@@]3([C@@]4([C@]([C@]5([C@@]([C@@]6([C@@](CC5)(C([C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)CO)[C@H]7O[C@@H]%10O[C@H]([C@H](O)[C@@H](O)[C@H]%10O)C)CC6)(C)C)[H])C)(CC4)[H])C)(C2)C1)[H])[H])C)C=C(C)C
Compound: benurestat
SMILES: ClC1=CC=C(C(=O)NCC(=O)NO)C=C1
Compound: 3,4,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate
SMILES: O1C2([C@]3([C@@]4([C@](O[C@@]2([C@H](O)[C@H]3O)[H])(C=C([C@@H](OC(=O)CC(C)C)C4)C)[H])CO)C)C1
Compound: Rolofylline
SMILES: O=C1N(C(=O)N(C=2N=C(NC21)C34C5CC(C3)CC(C4)C5)CCC)CCC
Compound: Alvameline
SMILES: N1(CCC=C(C1)C2=NN(N=N2)CC)C
Compound: Anecortave
SMILES: O[C@]1([C@@]2([C@]([C@]3(C([C@@]4(C(CC3)=CC(=O)CC4)C)=CC2)[H])(CC1)[H])C)C(=O)CO
Compound: 2-O-(beta-D-glucosyl)glycerol
SMILES: C(CO)(CO)O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO
Compound: Mapracorat
SMILES: FC(F)(F)[C@@](O)(CC(C=1C=2OCCC2C=C(F)C1)(C)C)CNC=3C4=C(N=C(C=C4)C)C=CC3
Compound: lactide
SMILES: O1C(C(OC(C1=O)C)=O)C
Compound: dimefadane
SMILES: N(C1CC(C=2C1=CC=CC2)C3=CC=CC=C3)(C)C
Compound: ATEE
SMILES: O(C(=O)[C@@H](NC(=O)C)CC1=CC=C(O)C=C1)CC.O
Compound: timobesone acetate
SMILES: S(C(=O)[C@]1(OC(=O)C)[C@@]2([C@]([C@]3([C@](F)([C@@H](O)C2)[C@@]4(C(CC3)=CC(=O)C=C4)C)[H])(C[C@@H]1C)[H])C)C
Compound: (10Z)-1,1,1-Trifluoro-19-hydroxy-10-nonadecen-3-one
SMILES: FC(F)(F)CC(=O)CCCCCC/C=C\CCCCCCCCO
Compound: Alanyl-N-(5-amino-1,5-dicarboxypentyl)glutamine
SMILES: O=C(NC(CCCC(N)C(O)=O)C(O)=O)CCC(NC(=O)C(N)C)C(O)=O
Compound: 3,8,15-Trihydroxy-12,13-epoxytrichothec-9-en-4-yl acetate
SMILES: O1C2([C@]3([C@@]4([C@](O[C@@]2([C@H](O)[C@H]3OC(=O)C)[H])(C=C([C@@H](O)C4)C)[H])CO)C)C1
Compound: Ganaxolone
SMILES: O[C@]1(C[C@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@H](CC4)C(=O)C)C)[H])(CC2)[H])[H])(CC1)C)[H])C
Compound: 6-Benzamidopurine
SMILES: O=C(NC1=NC=NC=2N=CNC12)C3=CC=CC=C3
Compound: cyclohexane-1,3-dione
SMILES: O=C1CCCC(=O)C1
Compound: N-[(2S)-2-Hydroxypropanoyl]methionine
SMILES: S(CC[C@H](NC(=O)[C@@H](O)C)C(O)=O)C
Compound: lifarizine
SMILES: N1(CCN(CC1)CC=2N=C(NC2C)C3=CC=C(C=C3)C)C(C4=CC=CC=C4)C5=CC=CC=C5
Compound: Lunacalcipol
SMILES: S(=O)(=O)(\C=C\C[C@H](C=1[C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)C)C(C)(C)C
Compound: quazolast
SMILES: ClC1=C2C(N=CC=C2)=C3OC(=NC3=C1)C(OC)=O
Compound: 9,10-Dihydrojasmonic acid
SMILES: O=C1C(C(CC1)CC(O)=O)CCCCC
Compound: Stizolobic acid
SMILES: O1C(=CC(C[C@H](N)C(O)=O)=CC1=O)C(O)=O
Compound: Isocoproporphyrin
SMILES: OC(=O)CC=1C(=C2NC1C=C3N=C(C(=C3CCC(O)=O)C)C=C4NC(C(=C4CC)C)=CC5=NC(C(=C5C)CCC(O)=O)=C2)CCC(O)=O
Compound: Sibrafiban
SMILES: O(C1CCN(CC1)C(=O)[C@@H](NC(=O)C2=CC=C(C=C2)/C(/N)=N\O)C)CC(OCC)=O
Compound: N-Acetylleucylleucyltyrosine
SMILES: O=C(N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)[C@@H](NC(=O)C)CC(C)C
Compound: D-mannonate
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O
Compound: Tritridecanoin
SMILES: O(C(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC)C(=O)CCCCCCCCCCCC
Compound: Ilepcimide
SMILES: O=C(N1CCCCC1)/C=C/C2=CC=3OCOC3C=C2
Compound: N5-Carbamoyl-4-hydroxy-L-ornithine
SMILES: OC(C[C@H](N)C(O)=O)CNC(=O)N
Compound: 4-Hydroxyprolylleucine
SMILES: O[C@@H]1C[C@H](NC1)C(=O)C(C[C@H](N)C(O)=O)(C)C
Compound: 4-Ethyl-2-heptyl-1,3-thiazole
SMILES: S1C(=NC(CC)=C1)CCCCCCC
Compound: (2R,2'R,3S,3'S)-2,2',3,3'-Tetrahydroxy-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@@H](O)[C@H](O)C(=O)C2C)(C)C)\C)\C)(C)C
Compound: terlakiren
SMILES: S(C[C@H](NC(=O)[C@@H](NC(=O)N1CCOCC1)CC2=CC=CC=C2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C(OC(C)C)=O)C
Compound: N-Pentadecanoylglycine
SMILES: O=C(NCC(O)=O)CCCCCCCCCCCCCC
Compound: Ganglioside GM1 (18:1/12:0)
SMILES: O([C@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2NC(=O)C)CO)[C@H](O[C@@H](O[C@H]4[C@H](O)C(O)[C@@H](O[C@@H]4CO)OC[C@H](NC(=O)CCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)[C@@H]1O)CO)[C@]5(OC([C@H](NC(=O)C)[C@@H](O)C5)[C@@H](O)[C@@H](O)CO)C(O)=O
Compound: D-Arginyl-L-arginyl-D-glutaminyl-L-phenylalanine
SMILES: O=C(N[C@H](CCC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)[C@@H](NC(=O)[C@H](N)CCCN=C(N)N)CCCN=C(N)N
Compound: N-acetylputrescine
SMILES: CC(=O)NCCCCN
Compound: onjisaponin B
SMILES: O([C@@H]1[C@@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@H](OC(=O)/C=C/C7=CC=C(OC)C=C7)[C@H](O[C@@H]8O[C@H]([C@H](O)[C@@H](O)[C@H]8O)C)[C@H]6O[C@@H]9O[C@H]([C@H](O[C@@H]%10OC[C@@H](O[C@@H]%11O[C@@H]([C@H](O)[C@H](O)[C@H]%11O)CO)[C@H](O)[C@H]%10O)[C@@H](O)[C@H]9O)C)C)=O)[H])=CC3)CO)(CC2)C)[H])(C[C@@H]1O)C)[H])(C)C(O)=O)[C@@H]%12O[C@@H]([C@@H](O)[C@H](O)[C@H]%12O)CO
Compound: turofexorate isopropyl
SMILES: FC=1C=C(C(=O)N2CC(C3=C(NC=4C3=CC=CC4)C(=C2)C(OC(C)C)=O)(C)C)C=CC1F
Compound: Ganglioside GM2 (d18:1/18:0)
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)CCCCCCCCCCCCCCCCC)[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)CO)C(O)=O
Compound: nivazol
SMILES: FC1=CC=C(N2N=CC=3C[C@@]4([C@@]5([C@]([C@]6([C@](CC5)([C@@](O)(CC6)C#C)C)[H])(CCC4=CC23)[H])[H])C)C=C1
Compound: Tinabinol
SMILES: S1C=2C(OC=3C(C2CCC1)=C(O)C=C(C(C(CCCCC)C)C)C3)(C)C
Compound: Tiodazosin
SMILES: S(C=1OC(=NN1)C(=O)N2CCN(CC2)C3=NC=4C(C(=N3)N)=CC(OC)=C(OC)C4)C
Compound: Iprofenin
SMILES: O=C(NC1=CC=C(C(C)C)C=C1)CN(CC(O)=O)CC(O)=O
Compound: Indigo dye
SMILES: OC1=C(NC=2C1=CC=CC2)C3=NC=4C(C3=O)=CC=CC4
Compound: (2Z)-3,7-Dimethyl-2,6-octadien-1-yl 3-oxobutanoate
SMILES: O(C/C=C(\CCC=C(C)C)/C)C(=O)CC(=O)C
Compound: Pumiliotoxin 251D
SMILES: O[C@@]1([C@]2(N(CCC2)C\C(\C1)=C/[C@@H](CCCC)C)[H])C
Compound: 4-aminobutanal
SMILES: [H]C(=O)CCCN
Compound: Zuclopenthixol decanoate
SMILES: ClC1=CC=2/C(=C\CCN3CCN(CC3)CCOC(=O)CCCCCCCCC)/C=4C(SC2C=C1)=CC=CC4
Compound: (4Z)-3-(Dihydroxymethylene)-7-methyl-2,6-dioxo-4-octenoic acid
SMILES: O=C(C(C)C)/C=C\C(C(=O)C(O)=O)=C(O)O
Compound: Maltopentose
SMILES: O(C1C(O)C(O)C(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(OC3CO)O)OC1CO)C4OC(C(OC5OC(C(O)C(O)C5O)CO)C(O)C4O)CO
Compound: Decyl beta-D-threo-hexopyranoside
SMILES: O1[C@@H](C(O)[C@H](O)C(O)[C@@H]1OCCCCCCCCCC)CO
Compound: (3S)-3-[(1,3-Dihydroxypentyl)oxy]-4-(trimethylammonio)butanoate
SMILES: O([C@H](C[N+](C)(C)C)CC([O-])=O)C(O)CC(O)CC
Compound: 9Z,12E-Tetradecadienyl acetate
SMILES: O(CCCCCCCC/C=C\C/C=C/C)C(=O)C
Compound: minalrestat
SMILES: BrC1=CC(F)=C(CN2C(=O)C3(CC(=O)NC3=O)C4=C(C2=O)C=CC(F)=C4)C=C1
Compound: Faralateroside
SMILES: O([C@H]1[C@@H](O)[C@@H](O[C@H]([C@@H]1O)C)OC[C@H]2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO
Compound: skimmin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC(=O)C=CC3C=C2)CO
Compound: (2R)-2-Hydroxy-3-(phosphonooxy)propyl (11Z,14E)-11,14-icosadienoate
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\C\C=C\CCCCC)(O)(O)=O
Compound: 1-hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone
SMILES: OC[C@H]1O[C@@H](Oc2ccc3C(=O)c4ccccc4C(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Elacytarabine
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H]1N2C=CC(=NC2=O)N)COC(=O)CCCCCCC/C=C/CCCCCCCC
Compound: Ganglioside GM1 (18:1/9Z-18:1)
SMILES: O([C@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2NC(=O)C)CO)[C@H](O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)OC[C@@H](NC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C\CCCCCCCCCCCCC)[C@@H]1O)CO)[C@]5(O[C@@]([C@H](NC(=O)C)[C@@H](O)C5)([C@@H](O)[C@@H](O)CO)[H])C(O)=O
Compound: amitivir
SMILES: S1C(NC#N)=NN=C1
Compound: Latanoprostene bunod
SMILES: O[C@H]1[C@@H]([C@H]([C@@H](O)C1)C/C=C\CCCC(OCCCCO[N+]([O-])=O)=O)CC[C@@H](O)CCC2=CC=CC=C2
Compound: L-Alanyl-3-{[(2E)-4-amino-4-oxo-2-butenoyl]amino}-L-alanine
SMILES: OC(=O)[C@@H](NC(=O)[C@@H](N)C)CNC(=O)/C=C/C(=O)N
Compound: Birinapant
SMILES: FC1=CC=2NC(=C(C[C@H]3N(C[C@@H](O)C3)C(=O)[C@@H](NC(=O)[C@@H](NC)C)CC)C2C=C1)C=4NC5=C(C4C[C@H]6N(C[C@@H](O)C6)C(=O)[C@@H](NC(=O)[C@@H](NC)C)CC)C=CC(F)=C5
Compound: davunetide
SMILES: O=C(N1[C@@H](CCC1)C(=O)N[C@@H](CCC(=O)N)C(O)=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(CCC2)C(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)N)C)C(C)C)CO)[C@H](CC)C
Compound: N-Palmitoyl-L-tyrosine
SMILES: O=C(NC(CC1=CC=C(O)C=C1)C(O)=O)CCCCCCCCCCCCCCC
Compound: Eptapirone
SMILES: O=C1N(N=CC(=O)N1C)CCCCN2CCN(CC2)C3=NC=CC=N3
Compound: 13-Hydroxykaur-16-en-18-oic acid
SMILES: OC12CC3(C(C4(C(CC3)C(CCC4)(C)C(O)=O)C)CC1)CC2=C
Compound: trans-urocanate
SMILES: [O-]C(=O)\C=C\c1c[nH]cn1
Compound: Gemcitabine elaidate
SMILES: FC1(F)[C@H](O)[C@H](O[C@H]1N2C=CC(=NC2=O)N)COC(=O)CCCCCCC/C=C/CCCCCCCC
Compound: 2,3-Dihydroxyolean-12-ene-23,28-dioic acid
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1O)C)(C)C(O)=O
Compound: 2-Naphthyl N-acetylphenylalaninate
SMILES: O(C(=O)[C@@H](NC(=O)C)CC1=CC=CC=C1)C2=CC=3C(C=C2)=CC=CC3
Compound: (4S)-4-[(2E,4Z)-2,4-Decadienoyloxy]-4-(trimethylammonio)butanoate
SMILES: O([C@H]([N+](C)(C)C)CCC([O-])=O)C(=O)/C=C/C=C\CCCCC
Compound: N2-Acetyl-L-glutaminyl-L-glutamamide
SMILES: O=C(N[C@@H](CCC(=O)N)C(=O)N)[C@@H](NC(=O)C)CCC(=O)N
Compound: Dicirenone
SMILES: O1[C@@]2([C@@]3([C@]([C@]4([C@@]([C@@]5(C(C[C@H]4C(OC(C)C)=O)=CC(=O)CC5)C)(CC3)[H])[H])(CC2)[H])C)CCC1=O
Compound: tioxacin
SMILES: S1C=2C3=C(N(CC)C=C(C3=O)C(O)=O)C=CC2N(C1=O)C
Compound: sucrose acetate isobutyrate
SMILES: O1[C@@](O[C@H]2O[C@@H]([C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)COC(=O)C)([C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]1COC(=O)C(C)C)COC(=O)C
Compound: Tiplasinin
SMILES: FC(F)(F)OC1=CC=C(C2=CC3=C(N(CC4=CC=CC=C4)C=C3C(=O)C(O)=O)C=C2)C=C1
Compound: Avasimibe
SMILES: S(OC1=C(C(C)C)C=CC=C1C(C)C)(=O)(=O)NC(=O)CC2=C(C(C)C)C=C(C=C2C(C)C)C(C)C
Compound: (S)-tetrahydrocolumbamine
SMILES: [H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(O)cc21
Compound: 7-Methyl-6-oxo-9-(D-ribofuranosyl)-6,7-dihydro-3H-purin-9-ium
SMILES: O1C([N+]=2C=3NC=NC(=O)C3N(C2)C)[C@H](O)[C@H](O)[C@H]1CO
Compound: Methyl 9-oxononanoate
SMILES: O(C(=O)CCCCCCCC=O)C
Compound: (2R,3R,4R)-2-Amino-3,4-dihydroxyoctadecyl dihydrogen phosphate
SMILES: P(OC[C@@H](N)[C@@H](O)[C@H](O)CCCCCCCCCCCCCC)(O)(O)=O
Compound: 3-(1H-Indol-3-yl)-N-methylpropanamide
SMILES: O=C(NC)CCC=1C=2C(NC1)=CC=CC2
Compound: 2-O-Sulfo-L-idopyranuronic acid
SMILES: S(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC1O)C(O)=O)(O)(=O)=O
Compound: Ulimorelin
SMILES: FC1=CC=C(C[C@H]2NC(=O)[C@H](N(C(=O)[C@@](NC[C@H](OC=3C(CCCNC2=O)=CC=CC3)C)(C4CC4)[H])C)C)C=C1
Compound: flordipine
SMILES: FC(F)(F)C=1C(C2C(=C(N(CCN3CCOCC3)C(=C2C(OCC)=O)C)C)C(OCC)=O)=CC=CC1
Compound: moiramide B
SMILES: O=C([C@H]1[C@@H](C(=O)NC1=O)C)[C@@H](NC(=O)C[C@H](NC(=O)/C=C/C=C/C)C2=CC=CC=C2)C(C)C
Compound: sufotidine
SMILES: S(=O)(=O)(CC=1N=C(NCCCOC=2C=C(CN3CCCCC3)C=CC2)N(N1)C)C
Compound: (4S)-4-[(11-Carboxyundecanoyl)oxy]-4-(trimethylammonio)butanoate
SMILES: O([C@H]([N+](C)(C)C)CCC([O-])=O)C(=O)CCCCCCCCCCC(O)=O
Compound: D-ribonate
SMILES: OC[C@@H](O)[C@@H](O)[C@@H](O)C([O-])=O
Compound: Telinavir
SMILES: O[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)C1=NC=2C(C=C1)=CC=CC2)CC(=O)N)CC3=CC=CC=C3)CN(CC(C)C)C(=O)NC(C)(C)C
Compound: Sabeluzole
SMILES: S1C(N(C2CCN(CC2)CC(O)COC3=CC=C(F)C=C3)C)=NC=4C1=CC=CC4
Compound: TG(20:0/20:0/20:1(11Z))[iso3]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
Compound: Adaprolol
SMILES: O(CCC12CC3CC(C1)CC(C2)C3)C(=O)CC4=CC=C(OCC(O)CNC(C)C)C=C4
Compound: 2-(12-Tridecyn-1-yl)furan
SMILES: O1C(CCCCCCCCCCCC#C)=CC=C1
Compound: Tipelukast
SMILES: S(C1=C(CCC)C(O)=C(C=C1)C(=O)C)CCCOC2=C(CCC)C(OCCCC(O)=O)=C(C=C2)C(=O)C
Compound: Telotristat
SMILES: ClC1=CC(N2N=C(C=C2)C)=C([C@@H](OC3=NC(=NC(C4=CC=C(C[C@H](N)C(O)=O)C=C4)=C3)N)C(F)(F)F)C=C1
Compound: lamifiban
SMILES: O(C1CCN(CC1)C(=O)[C@@H](NC(=O)C2=CC=C(C=C2)C(N)=N)CC3=CC=C(O)C=C3)CC(O)=O
Compound: 10-Chloro-1-heptadecene-4,6-diyne-3,9-diol
SMILES: ClC(CCCCCCC)C(O)CC#CC#CC(O)C=C
Compound: 2-n-Butyl-4-ethyl-5-methyloxazole
SMILES: O1C(=NC(=C1C)CC)CCCC
Compound: pimelate(1-)
SMILES: OC(=O)CCCCCC([O-])=O
Compound: Iosimenol
SMILES: IC=1C(N(CC(O)CO)C(=O)CC(=O)N(CC(O)CO)C=2C(I)=C(C(I)=C(C2I)C(=O)N)C(=O)NCC(O)CO)=C(I)C(=C(I)C1C(=O)NCC(O)CO)C(=O)N
Compound: Morphiceptin
SMILES: O=C(N[C@H](C(=O)N1[C@@H](CCC1)C(=O)N)CC2=CC=CC=C2)[C@H]3N(CCC3)C(=O)[C@@H](N)CC4=CC=C(O)C=C4
Compound: Methyl 2-O-beta-L-arabinofuranosyl-beta-L-arabinofuranoside
SMILES: O([C@@H]1[C@@H](O)[C@@H](O[C@@H]1OC)CO)[C@H]2O[C@H]([C@H](O)[C@H]2O)CO
Compound: aspoquinolone A
SMILES: O1C([C@]2([C@](C2)([C@@]1(C)/C=C/C3=C(O)C=4[C@@](O)([C@@H](OC)C(=O)NC4C=C3)C5=CC=C(OC)C=C5)[H])[H])(C)C
Compound: fluanisone
SMILES: FC1=CC=C(C(=O)CCCN2CCN(CC2)C=3C(OC)=CC=CC3)C=C1
Compound: (4,8,8-trimethyldecahydro-1,4-methanoazulen-9-yl)methanol
SMILES: OCC1[C@@]2(C3[C@@](C1CC3)(C(CCC2)(C)C)[H])C
Compound: Golvatinib
SMILES: FC1=C(NC(=O)C2(CC2)C(=O)NC3=CC=C(F)C=C3)C=CC(OC4=CC(NC(=O)N5CCC(N6CCN(CC6)C)CC5)=NC=C4)=C1
Compound: (8E,15Z)-1,8,15-Heptadecatriene-11,13-diyne
SMILES: C(CC/C=C/CC#CC#C/C=C\C)CCC=C
Compound: 2-Chloro-6-(hydroxyamino)phenol
SMILES: ClC=1C(O)=C(NO)C=CC1
Compound: Octyl 6-O-[(4xi)-D-xylo-hexofuranosyl]-alpha-D-glucopyranoside
SMILES: O1C([C@H](O)[C@@H](O)C1OC[C@H]2O[C@H](OCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)CO
Compound: 7,9-dihydro-1H-purine-2,6,8(3H)-trione
SMILES: O=c1[nH]c2[nH]c(=O)[nH]c(=O)c2[nH]1
Compound: (1S,4S)-menthone-8-thioacetate
SMILES: S(C([C@]1(CC[C@@H](CC1=O)C)[H])(C)C)C(=O)C
Compound: aurofusarin
SMILES: O1C2=C(C(O)=C3C(C(=O)C(OC)=C(C=4C(=O)C=5C(C(=O)C4OC)=CC=6OC(=CC(=O)C6C5O)C)C3=O)=C2)C(=O)C=C1C
Compound: N-(2,2,4,4-Tetramethyl-3-thietanyl)alaninamide
SMILES: S1C(C(NC(=O)[C@@H](N)C)C1(C)C)(C)C
Compound: Delparantag
SMILES: O=C(NC1=CC(C(=O)N[C@@H](CCCCN)C(=O)NC2=CC(=C(OC)C=C2)C(=O)N)=C(OC)C=C1)[C@@H](NC(=O)C=3C=C(NC(=O)[C@@H](NC(=O)C=4C=C(NC(=O)[C@@H](N)CCCCN)C=CC4OC)CCCCN)C=CC3OC)CCCCN
Compound: 2-Naphthyl isocyanide
SMILES: [N+](C1=CC=2C(C=C1)=CC=CC2)#[C-]
Compound: Doconazole
SMILES: ClC1=C([C@@]2(O[C@H](CO2)COC3=CC=C(C=C3)C4=CC=CC=C4)CN5C=CN=C5)C=CC(Cl)=C1
Compound: Nebramycin IV
SMILES: O([C@H]1[C@H](O)[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](N)[C@H]2O)COC(=O)N)[C@H](N)C[C@@H]1N)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3N)CN
Compound: 3-Methoxy prostaglandin F1alpha
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCCCC)CCCCC(OC)CC(O)=O
Compound: Omadacycline
SMILES: O[C@@]12[C@@](C[C@]3(C(C1=O)=C(O)C=4C(C3)=C(N(C)C)C=C(C4O)CNCC(C)(C)C)[H])([C@H](N(C)C)C(=O)C(=C2O)C(=O)N)[H]
Compound: Dithizone
SMILES: S=C(NNC1=CC=CC=C1)\N=N\C2=CC=CC=C2
Compound: terbogrel
SMILES: OC(=O)CCC/C=C(\C1=CC(N\C(=N\C(C)(C)C)\NC#N)=CC=C1)/C=2C=CC=NC2
Compound: Carylophyllene Oxide
SMILES: O1C2(C1CC([C@@]3([C@](C(C3)(C)C)(CC2)[H])[H])=C)C
Compound: Alovudine
SMILES: F[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)C
Compound: Diallyltetrasulfane
SMILES: S(SSSCC=C)CC=C
Compound: Perzinfotel
SMILES: P(O)(O)(=O)CCN1CCCNC2=C1C(=O)C2=O
Compound: reparixin
SMILES: S(=O)(=O)(NC(=O)[C@@H](C1=CC=C(CC(C)C)C=C1)C)C
Compound: zuclomifene
SMILES: Cl/C(=C(\C1=CC=C(OCCN(CC)CC)C=C1)/C2=CC=CC=C2)/C3=CC=CC=C3
Compound: Dermorphin
SMILES: O=C(N1[C@@H](CCC1)C(=O)N[C@@H](CO)C(=O)N)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](N)CC2=CC=C(O)C=C2)C)CC3=CC=CC=C3)CC4=CC=C(O)C=C4
Compound: versetamide
SMILES: OC(=O)CN(CCN(CC(=O)NCCOC)CC(O)=O)CCN(CC(=O)NCCOC)CC(O)=O
Compound: Sovaprevir
SMILES: S(=O)(=O)(NC(=O)[C@]1(NC(=O)[C@H]2N(C[C@H](OC=3C4=C(N=C(C3)C5=CC=CC=C5)C=C(OC)C=C4)C2)C(=O)[C@H](C(C)(C)C)CC(=O)N6CCCCC6)[C@@H](C1)C=C)C7CC7
Compound: Ganetespib
SMILES: OC1=C(C(C)C)C=C(C=2N(C3=CC4=C(N(C=C4)C)C=C3)C(=O)NN2)C(O)=C1
Compound: Tedatioxetine
SMILES: S(C=1C(C2CCNCC2)=CC=CC1)C3=CC=C(C=C3)C
Compound: (8E)-9-(1,3-Benzodioxol-5-yl)-1-(1-piperidinyl)-8-nonen-1-one
SMILES: O=C(N1CCCCC1)CCCCCC/C=C/C2=CC=3OCOC3C=C2
Compound: filibuvir
SMILES: O1[C@](C2CCCC2)(CCC3=CC(=NC(=C3)CC)CC)CC(O)=C(C1=O)CC4=NN5C(=N4)N=C(C=C5C)C
Compound: (Z)-4-Chloro-N-(3-ethoxy-1-hydroxy-3-oxopropylidene)tryptophan
SMILES: ClC=1C=2C(CC(NC(=O)CC(OCC)=O)C(O)=O)=CNC2C=CC1
Compound: Dexamethasone Tebutate
SMILES: F[C@@]12[C@]([C@]3([C@@]([C@](O)([C@@H](C3)C)C(=O)COC(=O)CC(C)(C)C)(C[C@@H]1O)C)[H])(CCC=4[C@]2(C)C=CC(=O)C4)[H]
Compound: Methylseleno Carboxyethylglutamine
SMILES: [Se](C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O)C
Compound: cipamfylline
SMILES: O=C1N(CC2CC2)C=3N=C(NC3C(=O)N1CC4CC4)N
Compound: Phenyl D-glucopyranosiduronic acid
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC2=CC=CC=C2)C(O)=O
Compound: 2-hydroxy-3-oxosuccinic acid
SMILES: OC(C(O)=O)C(=O)C(O)=O
Compound: Tetrahexosylceramide (d18:1/26:0)
SMILES: O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)C(O)[C@@H](O[C@@H]2CO)OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)[C@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@H]3O)CO
Compound: Dimethyl (3-oxocyclohexyl)malonate
SMILES: O=C1CC(CCC1)C(C(OC)=O)C(OC)=O
Compound: 6,8-Hexatriacontanediol
SMILES: OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)CC(O)CCCCC
Compound: eniluracil
SMILES: O=C1NC(=O)NC=C1C#C
Compound: Oleoyl sarcosine
SMILES: O=C(N(CC(O)=O)C)CCCCCCC/C=C\CCCCCCCC
Compound: 2-Tritriacontanone
SMILES: O=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C
Compound: 2,5-Dimethyl-4-oxo-4,5-dihydro-3-furanyl beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=O)C(OC2C)C)CO
Compound: Humulene (alpha)
SMILES: C1(CC=C(CCC=C(CC=C1)C)C)(C)C
Compound: Deoxycorticosterone 21-glucoside
SMILES: O=C(C1C2(C(C3C(C4(C(CC3)=CC(=O)CC4)C)CC2)CC1)C)COC5OC(C(O)C(O)C5O)CO
Compound: Carnidazole
SMILES: S=C(OC)NCCN1C(=NC=C1[N+]([O-])=O)C
Compound: biclotymol
SMILES: ClC1=C(C(CC2=C(O)C(C(C)C)=CC(Cl)=C2C)=C(O)C(C(C)C)=C1)C
Compound: Cyanoginosin
SMILES: O=C1N([C@H](CCC(=O)N(C(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]([C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]([C@@H]1C)/C=C/C(=C/[C@@H]([C@@H](O)CC2=CC=CC=C2)C)/C)C)C(O)=O)C)=C)C)C(O)=O)C
Compound: Atopaxar
SMILES: FC1=C2C(CN(CC(=O)C3=CC(C(C)(C)C)=C(OC)C(N4CCOCC4)=C3)C2=N)=CC(OCC)=C1OCC
Compound: 12,22-Dihydro-2H,3H-porphine
SMILES: N1C=2CCC1=CC3=NC(=CC=4NC(CC4)=CC=5NC(C2)=CC5)C=C3
Compound: clobetasone
SMILES: ClCC(=O)[C@]1(O)[C@@]2([C@]([C@]3([C@@](F)([C@@]4(C(CC3)=CC(=O)C=C4)C)C(=O)C2)[H])(C[C@@H]1C)[H])C
Compound: fosfocreatinine
SMILES: P(O)(O)(=O)/N=C\1/N(CC(=O)N1)C
Compound: Pentacarboxyl porphyrinogen III
SMILES: OC(=O)CCC1=C(C2N=C1C=C3NC(C(=C3CCC(O)=O)CC(O)=O)=CC4=NC(=CC=5NC(C2)=C(C5CCC(O)=O)C)C(=C4CCC(O)=O)C)C
Compound: 4-(2,3-Dihydroxy-3-methylbutoxy)furo(3,2-g)chromen-7-one
SMILES: O(CC(O)C(O)(C)C)C=1C2=C(OC=C2)C=C3OC(=O)C=CC13
Compound: Larazotide
SMILES: O=C(N1[C@@H](CCC1)C(=O)NCC(O)=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)CC(C)C)C(C)C)CCC(=O)N
Compound: 5-hydroxy-L-tryptophan
SMILES: N[C@H](C(=O)O)CC=1C2=C(NC1)C=CC(=C2)O
Compound: artilide
SMILES: S(=O)(=O)(NC1=CC=C([C@H](O)CCCN(CCCC)CCCC)C=C1)C
Compound: Laninamivir
SMILES: O1[C@]([C@H](NC(=O)C)[C@@H](N=C(N)N)C=C1C(O)=O)([C@H](OC)[C@H](O)CO)[H]
Compound: Cuprizon
SMILES: O=C(NN=C1CCCCC1)C(=O)NN=C2CCCCC2
Compound: N4-Carboxy-1-(beta-D-ribofuranosyl)-1H-imidazole-4,5-diamine
SMILES: O1[C@@H](N2C(N)=C(N=C2)NC(O)=O)[C@H](O)[C@H](O)[C@H]1CO
Compound: Eravacycline
SMILES: FC1=C2C[C@]3(C[C@@]4([C@](O)(C(=O)C3=C(O)C2=C(O)C(NC(=O)CN5CCCC5)=C1)C(O)=C(C(=O)[C@H]4N(C)C)C(=O)N)[H])[H]
Compound: 5-Phenyl-2-pyridinamine
SMILES: N=1C=C(C2=CC=CC=C2)C=CC1N
Compound: N2-(D-1-Carboxyethyl)-L-arginine
SMILES: OC(=O)[C@@H](NC(C)C(O)=O)CCCN=C(N)N