MonarchInit/C3PO huggingface dataset:
Compound: DG(16:0/PGJ2/0:0)
SMILES: O=C1[C@@H]([C@@H](C/C=C\CCCC(O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO)=O)C=C1)/C=C/[C@@H](O)CCCCC
Compound: Isobutylxanthine
SMILES: O=C1N(CC(C)C)C(=O)NC=2N=CNC12
Compound: 1-Phenyl-1,3-hexadecanedione
SMILES: O=C(CCCCCCCCCCCCC)CC(=O)C1=CC=CC=C1
Compound: CB-25
SMILES: O=C(NC1CC1)CCCCCCCCCCOC2=CC(CCCCC)=CC(O)=C2
Compound: Pimonidazole
SMILES: OC(CN1CCCCC1)CN2C(=NC=C2)[N+]([O-])=O
Compound: Glycerylmonooleate
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)C(O)CO
Compound: 24-Norursa-3,9(11),12-triene
SMILES: C12(C3(C(C4(C(CC3)C(=CCC4)C)C)=CC=C1C5C(CC2)(CCC(C5C)C)C)C)C
Compound: (Z,Z)-1,8,11-Heptadecatriene
SMILES: C(CC/C=C\C/C=C\CCCCC)CCC=C
Compound: Oleoyl Ethanolamide-d2
SMILES: O=C(NCCO)CCCCCCC/C=C\C(CCCCCCC)([2H])[2H]
Compound: Tetomilast
SMILES: S1C(=NC(C2=NC(=CC=C2)C(O)=O)=C1)C3=CC(OCC)=C(OCC)C=C3
Compound: Z-Gly-Gly-Arg-AMC
SMILES: O=C(NC1=CC=2OC(=O)C=C(C2C=C1)C)[C@@H](NC(=O)CNC(=O)CNC(OCC3=CC=CC=C3)=O)CCCN=C(N)N
Compound: Capsanthone
SMILES: O=C1CC([C@](C1)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=C\C=C(\C=C\C=2C(C[C@H](O)CC2C)(C)C)/C)/C)(C)C
Compound: 1-(1-Naphthylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILES: OC=1C=C2C(NCCC2=CC1O)CC=3C=4C(C=CC3)=CC=CC4
Compound: Alongside
SMILES: O1C(CC=CC(=O)CC=CC(O)CC1=O)C
Compound: 4-Amino-1-[(1S,2S,4S)-4,5-bis(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]pyrimidin-2-one
SMILES: OCC12[C@H](C1)[C@@H](N3C=CC(=NC3=O)N)C[C@@H]2CO
Compound: Nitro-oleic acid
SMILES: OC(=O)C([N+]([O-])=O)CCCCCC/C=C\CCCCCCCC
Compound: DG(15:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@@H](OC(=O)CCC[C@@H](O)[C@H](O)\C=C/C=C\C=C\C=C\[C@@H](O)C/C=C\CC)CO
Compound: 11-(5-ethyl-3,4-Dimethylfuran-2-yl)undecanoylcarnitine
SMILES: O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCCC=1OC(=C(C1C)C)CC
Compound: 3-O-methyl-8-prenylgalangin
SMILES: COc1c(oc2c(CC=C(C)C)c(O)cc(O)c2c1=O)-c1ccccc1
Compound: PG(a-21:0/TXB2)
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O[C@@H]1/C=C/[C@@H](O)CCCCC)O)COC(=O)CCCCCCCCCCCCCCCCC(CC)C)(OC[C@@H](O)CO)(O)=O
Compound: CDP-DG(6 keto-PGF1alpha/a-15:0)
SMILES: P1(OC[C@H]2O[C@@H](N3C=CC(=NC3=O)N)[C@H]([C@@H](O)C[C@@H](O)[C@@H]([C@H](O)[C@@H]2O)/C=C/[C@@H](O)CCCCC)CC(=O)CCCCC(OC[C@@H](OC(=O)CCCCCCCCCCC(CC)C)COP(O1)(O)=O)=O)(O)=O
Compound: Chromozym PL
SMILES: S(=O)(=O)(NCC(=O)N1C(CCC1)C(=O)NC(CCCCN)C(=O)NC2=CC=C([N+]([O-])=O)C=C2)C3=CC=C(C=C3)C
Compound: Cer(d17:1/LTE4)
SMILES: S([C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC)C[C@H](N)C(=O)N[C@H]([C@H](O)\C=C\CCCCCCCCCCCC)CO
Compound: butenoylcarnitine
SMILES: OC(C[N+](C)(C)C)(CC([O-])=O)C(=O)/C=C/C
Compound: Hhcfu
SMILES: FC1=CN(C(=O)NCCCCC(O)C)C(=O)NC1=O
Compound: Benzoylphenylalanyl-alanyl-proline
SMILES: O=C(N1[C@@H](CCC1)C(O)=O)[C@@H](NC(=O)[C@@H](NC(=O)C2=CC=CC=C2)CC3=CC=CC=C3)C
Compound: 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid
SMILES: O1C(C(O)C(O)C1N2C3=NC(=NC(N)=C3N=C2)NCCC4=CC=C(C=C4)CCC(O)=O)C(O)N(CC)C=O
Compound: Ravtansine
SMILES: ClC1=C2N(C(=O)C[C@H](OC(=O)[C@@H](N(C)C(=O)CCC(S)(C)C)C)[C@@]3(O[C@H]3[C@@H]([C@H]4OC(=O)N[C@](O)(C4)[C@H](OC)C=CC=C(CC(=C2)C=C1OC)C)C)C)C
Compound: Cichorioside J
SMILES: O1[C@]23OC(=O)C(=C2C=C[C@@](O)([C@@H]4[C@H]3C(CC4)=C)C1)CCO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO
Compound: Monopropionylcadaverine
SMILES: O=C(NCCCCCN)CC
Compound: (2S)-1-[(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILES: O=C(N1[C@@H](CCC1)C(O)=O)[C@@H](NC(=O)[C@H]2NC(=O)CC2)CC3N=CN=C3
Compound: Icofungipen
SMILES: OC(=O)[C@H]1[C@@H](N)CC(C1)=C
Compound: Carbamoyl (2R)-2,5-diaminopentanoate
SMILES: O(C(=O)C(N)CCCN)C(=O)N
Compound: N-Arachidonoyl Lysine
SMILES: OC(=O)C(NC(=O)CCC/C=C/C/C=C/C\C=C\C\C=C\CCCCC)CCCCN
Compound: N-Arachidonoyl Arginine
SMILES: OC(=O)C(NC(=O)CCC/C=C/C/C=C/C\C=C\C\C=C\CCCCC)CCCN=C(N)N
Compound: SM(d19:0/PGJ2)
SMILES: P(OC[C@H](NC(=O)CCC/C=C\C[C@@H]1[C@H](C(=O)C=C1)/C=C/[C@@H](O)CCCCC)[C@H](O)CCCCCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: CDP-DG(i-19:0/PGE2)
SMILES: P1(OC[C@H]2O[C@@H](N3C=CC(=NC3=O)N)[C@H](C(=O)C[C@@H](O)[C@@H]([C@H](O)[C@@H]2O)C=C[C@@H](O)CCCCC)CC=CCCCC(O[C@@H](COP(O1)(O)=O)COC(=O)CCCCCCCCCCCCCCCC(C)C)=O)(O)=O
Compound: Ganglioside GM3 (d18:1/16:0)
SMILES: O1[C@](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@H](O)C(O)[C@@H](O[C@@H]3CO)OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)(C[C@H](O)[C@@H](NC(=O)C)C1[C@H](O)[C@H](O)CO)C(O)=O
Compound: PE(20:1(11Z)/PGJ2)
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C[C@@H]1[C@H](C(=O)C=C1)/C=C/[C@@H](O)CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: Polymyxin M
SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@H](O)C)C(=O)NCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(CC)C)CCN)[C@H](O)C)CCN)C(=O)N[C@H](C(=O)N[C@@H]1CC(C)C)CCN
Compound: Chandalone
SMILES: O1C(C=CC2=C1C=C3OC=C(C(=O)C3=C2O)C4=CC(CC=C(C)C)=C(O)C=C4)(C)C
Compound: 3,5-Dihydroxy-6-methyl-2,3-dihydro-4H-pyran-4-one
SMILES: O1CC(O)C(=O)C(O)=C1C
Compound: DG(14:0/TXB2/0:0)
SMILES: O1[C@@H]([C@H]([C@@H](O)CC1O)C/C=C\CCCC(O[C@H](COC(=O)CCCCCCCCCCCCC)CO)=O)/C=C/[C@@H](O)CCCCC
Compound: 11-Oxahexadecanolide
SMILES: O1CCCCCCCCCC(OCCCCC1)=O
Compound: DG(20:5(5Z,8Z,11Z,14Z,16E)-OH(18R)/16:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC)CO
Compound: 4-Dedimethylamino sancycline
SMILES: O[C@@]12C(CC3C(C1=O)=C(O)C4=C(C3)C=CC=C4O)CC(=O)C(=C2O)C(=O)N
Compound: 10-Hydroxypentadecanoylcarnitine
SMILES: O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCC(O)CCCCC
Compound: DG(14:0/PGF1alpha/0:0)
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCCCC)CCCCCCC(O[C@H](COC(=O)CCCCCCCCCCCCC)CO)=O
Compound: PA(22:2(13Z,16Z)/PGE1)
SMILES: P(OC[C@H](OC(=O)CCCCCC[C@@H]1[C@H]([C@H](O)CC1=O)/C=C/[C@@H](O)CCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: Ulinastatin
SMILES: O1CC2(CCC=CC2)COC1C=3OC=CC3
Compound: (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol
SMILES: OC1CC(C(=C(C1O)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C=C/C=2C(CC(O)CC2C)(C)C)\C)\C)(C)C
Compound: Iganidipine
SMILES: O(CC(CN1CCN(CC1)CC=C)(C)C)C(=O)C=2C(C(=C(NC2C)C)C(OC)=O)C3=CC([N+]([O-])=O)=CC=C3
Compound: LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0)
SMILES: P(OC1[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]1O)(OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)=O
Compound: PA(a-25:0/20:4(8Z,11Z,14Z,17Z)-2OH(5S,6R))
SMILES: P(OC[C@H](OC(=O)CCC[C@@H](O)[C@H](O)C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(CC)C)(O)(O)=O
Compound: DG(8:0/18:1(12Z)-O(9S,10R)/0:0)
SMILES: O1C(C1C/C=C\CCCCC)CCCCCCCC(O[C@H](COC(=O)CCCCCCC)CO)=O
Compound: PS(16:1(9Z)/TXB2)
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O[C@@H]1/C=C/[C@@H](O)CCCCC)O)COC(=O)CCCCCCC/C=C\CCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Ganglioside GA2 (d18:1/16:0)
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)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO
Compound: Benzonitrile, 3-amino-4-((2-((dimethylamino)methyl)phenyl)thio)-
SMILES: S(C=1C(CN(C)C)=CC=CC1)C2=C(N)C=C(C=C2)C#N
Compound: DG(18:1(12Z)-2OH(9,10)/8:0/0:0)
SMILES: O[C@H](CCCCCCCC(OC[C@@H](OC(=O)CCCCCCC)CO)=O)[C@H](O)C/C=C\CCCCC
Compound: PG(i-24:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
SMILES: P(OC[C@H](OC(=O)CCC[C@@H](O)[C@H](O)/C=C\C=C/C=C/C=C/[C@@H](O)C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(OC[C@@H](O)CO)(O)=O
Compound: PI(22:3(10Z,13Z,16Z)/PGD2)
SMILES: P1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H]([C@@H](O)CC(=O)[C@@H]([C@@H](O)[C@H]2O)/C=C/[C@@H](O)CCCCC)CC=CCCCC(O[C@@H](CO1)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCC)=O)(O)=O
Compound: PC(DiMe(13,5)/TXB2)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O[C@@H]1/C=C/[C@@H](O)CCCCC)O)COC(=O)CCCCCCCCCCCCC=2OC(=C(C2C)C)CCCCC)([O-])=O
Compound: Glycyl-proline-1-naphthylamide
SMILES: O=C(NC(=O)CN)[C@H]1N(CCC1)C=2C=3C(C=CC2)=CC=CC3
Compound: PE(P-18:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
SMILES: P(OC[C@H](OC(=O)CCC[C@H](O)[C@@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCCC)CO\C=C\CCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: SM(d18:1/PGJ2)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](NC(=O)CCC/C=C\C[C@@H]1[C@H](C(=O)C=C1)/C=C/[C@@H](O)CCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)([O-])=O
Compound: PA(21:0/18:3(10,12,15)-OH(9))
SMILES: P(OC[C@H](OC(=O)CCCCCCCC(O)/C=C/C=C/C/C=C/CC)COC(=O)CCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: Cyclopropanecarboxamide, 1,2,2,3,3-pentamethyl-
SMILES: O=C(N)C1(C(C1(C)C)(C)C)C
Compound: 4',6'-Diamidino-2-phenylindole
SMILES: N1C(C2=C(C=C(C=C2)C(N)=N)C(N)=N)=CC=3C1=CC=CC3
Compound: Sodium dimethyldithiocarbamate
SMILES: [S-]C(=S)N(C)C.[Na+]
Compound: 1-Amino-4-methylpiperazine
SMILES: N1(CCN(N)CC1)C
Compound: 5-Chloro-2-hydroxy-p-benzoquinone
SMILES: ClC=1C(O)=CC(=O)C(=O)C1
Compound: Nitrosylsulfuric acid
SMILES: S(ON=O)(O)(=O)=O
Compound: maleimide-thiol
SMILES: SN1C(=O)C=CC1=O
Compound: cyclosporin A hydrogen sulfate
SMILES: CC[C@@H]1NC(=O)[C@H]([C@H](OS(O)(=O)=O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Compound: Ac-Tyr-Val-Ala-Asp-chloromethylketone
SMILES: CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CCl
Compound: carveol
SMILES: CC(=C)C1CC=C(C)C(O)C1
Compound: CDP-6-keto-D-fructose(2-)
SMILES: [C@@H](O)([C@@H](COP(OP(=O)([O-])OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O)(=O)[O-])O)[C@H](O)C(=O)CO
Compound: CDP-6-D-glucitol(2-)
SMILES: [C@@H](O)([C@@H](COP(OP(=O)([O-])OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O)(=O)[O-])O)[C@H](O)[C@@H](O)CO
Compound: N(1)-acetyl-sym-homospermidinium(2+)
SMILES: [NH3+]CCCC[NH2+]CCCCNC(C)=O
Compound: cis-dodec-5-enoyl-CoA(4-)
SMILES: C(C/C=C\CCCCCC)CC(SCCNC(CCNC([C@H](C(COP(OP(OC[C@H]1[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](N2C3=C(C(=NC=N3)N)N=C2)O1)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)=O
Compound: gentamicin C1(5+)
SMILES: C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)[NH2+]C)O)[NH3+])[NH3+])[NH3+])[NH2+]C
Compound: 17-dehydropreakuammicine(1+)
SMILES: C12=C(C=CC=C1)N=C3[C@]([C@@]4(/C(/C[NH+]5[C@@H](C4)[C@]32CC5)=C\C)[H])(C(=O)OC)C=O
Compound: rezafungin acetate
SMILES: CC([O-])=O.[H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@H](C[C@@H](O)[C@H](NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)OCC[N+](C)(C)C)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O
Compound: 17-dehydropreakuammicine hydrate(1+)
SMILES: C12=C(C=CC=C1)N=C3[C@]([C@@]4(/C(/C[NH+]5[C@@H](C4)[C@]32CC5)=C\C)[H])(C(=O)OC)C(O)O
Compound: rhazimal
SMILES: C/C=C\1/CN2CC[C@]34C5=CC=CC=C5N=C4[C@]2([H])C[C@@]1([C@@]3(C=O)C(=O)OC)[H]
Compound: rhazimol(1+)
SMILES: C/C=C\1/C[NH+]2CC[C@]34C5=CC=CC=C5N=C4[C@]2([H])C[C@@]1([C@@]3(CO)C(=O)OC)[H]
Compound: N(1)-aminopropylhomospermidine(+4)
SMILES: [NH2+](CCCC[NH2+]CCCC[NH3+])CCC[NH3+]
Compound: N(12)-guanidothermospermine(+4)
SMILES: [NH2+](CCC[NH2+]CCC[NH3+])CCCCNC(N)=[NH2+]
Compound: (-)-beyerene
SMILES: C1CCC([C@]2([C@]1([C@@]3([H])CC[C@]4(C=C[C@]3(CC2)C4)C)C)[H])(C)C
Compound: (-)-coniine
SMILES: CCC[C@@H]1CCCCN1
Compound: variecoladiene
SMILES: C=1([C@@]2(CC[C@@H]([C@@]2(C[C@@]3([C@@](CC1)([C@@]4([C@H](CC[C@@]4(C)CC3)C(C)=C)[H])[H])C)[H])C)[H])C
Compound: (20S)-19,20-dihydrovomilenine
SMILES: C=12C(=CC=CC1)N=C3[C@]4(N5[C@H]6C[C@]32[C@@H](C6[C@]([C@@H]([C@H]5O)CC)(C4)[H])OC(=O)C)[H]
Compound: MS023
SMILES: NCCN(C)CC1=CNC=C1C2=CC=C(OC(C)C)C=C2
Compound: StemRegenin 1
SMILES: CC(C)N1C=NC2=C(NCCC3=CC=C(C=C3)O)N=C(C4=CSC5=CC=CC=C45)N=C21
Compound: dihydroprecondylocarpine acetate (enamine form)
SMILES: C12=C(C=CC=C1)NC=3[C@]([C@@]4(C(=C[NH+](CC4)CCC32)CC)[H])(C(=O)OC)COC(C)=O
Compound: mevociclib
SMILES: O=C(C1=NC=C(NC(/C=C/CN(C)C)=O)C=C1)N[C@@]2(C)CCC[C@@H](NC3=NC=C(Cl)C(C4=CNC5=C4C=CC=C5)=N3)C2
Compound: NVP-2
SMILES: ClC1=CN=C(N[C@H]2CC[C@H](N[C@H](C)COC)CC2)C=C1C3=CC=CC(NCC4(C#N)CCOCC4)=N3
Compound: AGI-5198
SMILES: FC1=CC=CC(N(C(C2=CC=CC=C2C)C(NC3CCCCC3)=O)C(CN4C=CN=C4C)=O)=C1
Compound: BMS641
SMILES: CC1(C2=CC=C(/C=C/C3=C(C=C(C=C3)C(O)=O)Cl)C=C2C(C4=CC=CC=C4)=CC1)C
Compound: BMS 753
SMILES: O=C(O)C1=CC=C(NC(C2=CC3=C(C(C)(C)C(C3(C)C)=O)C=C2)=O)C=C1
Compound: BMS961
SMILES: O=C(O)C1=CC=C(NC(C(O)C2=CC=C3C(C)(C)CCC(C)(C)C3=C2)=O)C(F)=C1
Compound: CMS-121
SMILES: OC1=CC=C(C2=NC3=CC=CC=C3C(OC4CCCC4)=C2)C=C1O
Compound: pinometostat
SMILES: CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)[C@@H]1C[C@H](CCC2=NC3=C(N2)C=CC(=C3)C(C)(C)C)C1
Compound: GSK547
SMILES: N#CC1=NC=NC(N2CCC(C(N3N=CC[C@H]3C4=CC(F)=CC(F)=C4)=O)CC2)=C1
Compound: GSK591
SMILES: O=C(C1=CC(NC2CCC2)=NC=C1)NC[C@H](O)CN3CC4=C(C=CC=C4)CC3
Compound: GSK805
SMILES: O=C(NC1=CC(Cl)=C(C2=CC=CC=C2OC(F)(F)F)C(Cl)=C1)CC3=CC=C(S(=O)(CC)=O)C=C3
Compound: PLX5622
SMILES: COC1=NC=C(F)C=C1CNC2=NC(F)=C(CC3=CNC4=NC=C(C)C=C43)C=C2
Compound: PNU-282987
SMILES: O=C(C1=CC=C(C=C1)Cl)N[C@H]2CN3CCC2CC3.[H]Cl
Compound: TAK-418
SMILES: O=C(C1=CSC([C@H]2[C@H](NCC3CC3)C2)=C1)NC4CCOCC4.[H]Cl
Compound: 8-(3,3-dimethylallyl)chrysin
SMILES: CC(C)=CCc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1
Compound: THZ1
SMILES: CN(C)C\C=C\C(=O)NC1=CC=C(C=C1)C(=O)NC1=CC=CC(NC2=NC=C(Cl)C(=N2)C2=CNC3=CC=CC=C23)=C1
Compound: TMP269
SMILES: O=C(NCC1(C2=NC(C3=CC=CC=C3)=CS2)CCOCC1)C4=CC=CC(C5=NOC(C(F)(F)F)=N5)=C4
Compound: TMP778
SMILES: CC1=NOC(C)=C1[C@@H](C2=CC3=CC(CC(N[C@H](C4=CC=C(C)C=C4C)C5=CC=CC=C5)=O)=CC=C3O2)O
Compound: TMP920
SMILES: O=C(NC(C1=CC=C(C=C1C)C)C2=CC=CC=C2)CC3=CC=C(C=C3)OCC4=C(ON=C4C)C
Compound: UNC1999
SMILES: O=C1C(CNC(C2=C3C=NN(C(C)C)C3=CC(C4=CN=C(N5CCN(C(C)C)CC5)C=C4)=C2)=O)=C(CCC)C=C(C)N1
Compound: X5050
SMILES: O=C(C1=CC=C2N=C(C3=CC=CC=C3O)NC2=C1)NOCC=C
Compound: apilimod
SMILES: CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCC4=CC=CC=N4)=N2)=C1
Compound: ARV-825
SMILES: CC1=NN=C2N1C=3SC(C)=C(C)C3C(C4=CC=C(Cl)C=C4)=N[C@H]2CC(NC5=CC=C(OCCOCCOCCOCCNC6=C7C(N(C8CCC(NC8=O)=O)C(=O)C7=CC=C6)=O)C=C5)=O
Compound: birabresib
SMILES: O=C(NC1=CC=C(O)C=C1)C[C@H]2C3=NN=C(C)N3C4=C(C(C)=C(C)S4)C(C5=CC=C(Cl)C=C5)=N2
Compound: 4-methylajmaline
SMILES: N1([C@@]2([C@@]3(C4=C1C=CC=C4)[C@@H](C5[C@@H]([N+]6([C@]2(C[C@H]5[C@@H]([C@H]6O)CC)[H])C)C3)O)[H])C
Compound: castasterone
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C
Compound: 4-methylnorajmaline
SMILES: N1[C@@]2([C@@]3(C4=C1C=CC=C4)[C@@H](C5[C@@H]([N+]6([C@]2(C[C@H]5[C@@H]([C@H]6O)CC)[H])C)C3)O)[H]
Compound: mogroside III-A1
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O)C7(C)C)[H])[H])C
Compound: isomogroside IV
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@H](C(C)(C)O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7O)CO)C6(C)C)[H])[H])C
Compound: isomogroside V
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@H](C(C)(C)O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O[C@@H]8O[C@@H]([C@@H](O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)[C@H](O)[C@H]8O)CO)C7(C)C)[H])[H])C
Compound: mogroside IV
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)C6(C)C)[H])[H])C
Compound: Bay 65-1942
SMILES: C1=CC(=C(C=2C=C([C@@]3(CCCNC3)[H])C=4COC(=NC4N2)O)C(=C1)OCC5CC5)O.Cl
Compound: (2R,3R,5S)-2-(S-pantetheinyl)-carbapenam-3-carboxylate
SMILES: N12[C@](CC1=O)(C[C@H]([C@H]2C(=O)[O-])SCCNC(CCNC(=O)[C@@H](C(CO)(C)C)O)=O)[H]
Compound: (2R,3R,5S,6R)-6-(methyl)-2-(S-pantetheinyl)-carbapenam-3-carboxylate
SMILES: N12[C@]([C@@](C)(C1=O)[H])(C[C@H]([C@H]2C(=O)[O-])SCCNC(CCNC(=O)[C@@H](C(CO)(C)C)O)=O)[H]
Compound: (2R,3R,5S,6R)-6-(ethyl)-2-(S-pantetheinyl)-carbapenam-3-carboxylate
SMILES: N12[C@]([C@@](CC)(C1=O)[H])(C[C@H]([C@H]2C(=O)[O-])SCCNC(CCNC(=O)[C@@H](C(CO)(C)C)O)=O)[H]
Compound: L-allylglycine
SMILES: N[C@@H](CC=C)C(O)=O
Compound: sulfosungeidine F
SMILES: S1C(=O)C=2C=CC3=C4C2C1=C5C(=C4C6=C7C(=CC=C6)[C@@H]8C(=O)C=C([C@@H]9[C@H]7N3C[C@@H]98)C)C=C[C@H]([C@@H]5OS([O-])(=O)=O)O
Compound: hexafluoropropylene oxide trimer acid
SMILES: OC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
Compound: catechin
SMILES: C1(C=2C=C(C(O)=CC2)O)OC=3C(=C(C=C(C3)O)O)CC1O
Compound: (5Z)-5-[(5-{[(4-chlorophenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILES: CN1N=C(C(\C=C2/SC(=S)NC2=O)=C1SCC1=CC=C(Cl)C=C1)C(F)(F)F
Compound: PLS-123
SMILES: CC1=CC=C(NC(=O)C2=CC=CC(=C2)C(F)(F)F)C=C1C(=O)NC1=CN=C(NC2=CC=CC(NC(=O)CNC(=O)C=C)=C2)N=C1
Compound: SMIP004
SMILES: CCCCC1=CC(C)=C(NC(C)=O)C=C1
Compound: sulfosungeidine E
SMILES: S1C(=O)C=2C=CC(=C3C2C1=C4C(=C3)C=C[C@H]([C@@H]4OS(=O)(=O)[O-])O)N5[C@H]6C7=C(C=CC=C7)[C@H]8[C@@H](C5)[C@@H]6C(=CC8=O)C
Compound: 6-diphospho-1D-myo-inositol pentakisphosphate(13-)
SMILES: [C@H]1(OP([O-])(=O)[O-])[C@@H](OP([O-])(=O)[O-])[C@@H](OP([O-])(=O)[O-])[C@@H]([C@H]([C@@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)(OP([O-])(=O)[O-])[O-]
Compound: 2-carbonyl-3-prenyl-1,4-dihydronaphthoquinone
SMILES: C1(=C(C2=C(C=CC=C2)C(=C1CC=C(C)C)O)O)C(=O)[O-]
Compound: 2-prenyl-1,4-dihydronaphthoquinone
SMILES: C1=C(C2=C(C=CC=C2)C(=C1CC=C(C)C)O)O
Compound: 2,3-butanediol diacetate
SMILES: CC(OC(C)=O)C(C)OC(C)=O
Compound: MK-2461
SMILES: CN(C[C@@H]1COCCO1)S(=O)(=O)NC1=CC2=C(C=C1)C=CC1=C(C=C(C=N1)C1=CN(C)N=C1)C2=O
Compound: cyclo(L-arginyl-L-tyrosyl)(+1)
SMILES: C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CC2=CC=C(C=C2)O)=O
Compound: cyclo(L-arginyl-L-dehydrotyrosyl)(+1)
SMILES: C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C=C2)O)=O
Compound: 2-methylhexane
SMILES: CCCCC(C)C
Compound: isopropyl acetate
SMILES: O(C(C)C)C(=O)C
Compound: pentyl isobutyrate
SMILES: O(CCCCC)C(=O)C(C)C
Compound: 1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydro-24a-homovitamin D3
SMILES: O[C@@H]1C\C(=C\C=C/2\[C@H]3[C@@]([C@H](CC3)C(=C)C#CCCC(O)(CC)CC)(CCC2)C)\C([C@@H](O)C1)=C
Compound: roxatidine
SMILES: O(C=1C=C(CN2CCCCC2)C=CC1)CCCNC(=O)CO
Compound: 4beta-hydroxyobovatachromene
SMILES: O1[C@@H]([C@@H](O)[C@@H](O)C=2C1=C3C(OC(C=C3)(C)C)=CC2OC)C4=CC=C(O)C=C4
Compound: n-hexanoyl histidine
SMILES: O=C(N[C@@H](CC=1NC=NC1)C(O)=O)CCCCC
Compound: 5-deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2h)-yl)-d-ribitol
SMILES: O[C@H](CN1C2=C(NC3C1=NC(=O)NC3=O)C=C(C(=C2)C)C)[C@@H](O)[C@@H](O)CO
Compound: (2-carboxyethyl)(dimethyl)sulfonium
SMILES: [S+](CCC(O)=O)(C)C
Compound: 25-hydroxy-16,17,23,24-tetradehydrovitamin d3 / 25-hydroxy-16,17,23,24-tetradehydrocholecalciferol
SMILES: O[C@@H]1C\C(=C\C=C/2\[C@H]3[C@](CCC2)(C(=CC3)[C@@H](C/C=C/C(O)(C)C)C)C)\C(CC1)=C
Compound: theonellasterol b
SMILES: O[C@@H]1C([C@H]2[C@@](C=3C(C=4[C@@]([C@@H]([C@@H](CC[C@@H](C(C)C)CC)C)CC4)(CC3)C)=CC2)(CC1)C)=C
Compound: 19-oxodesacetylcinobufagin
SMILES: O1[C@@]23[C@@]([C@H]([C@@H](O)C12)C=4C=CC(OC4)=O)(CC[C@H]5[C@H]3CC[C@H]6[C@@]5(CC[C@H](O)C6)C=O)C
Compound: (6r)-1alpha,25-dihydroxyvitamin d3 6,19-sulfur dioxide adduct / (6r)-1alpha,25-dihydroxycholecalciferol 6,19-sulfur dioxide adduct
SMILES: S1(=O)(=O)[C@H](\C=C/2\[C@H]3[C@@]([C@H](CC3)[C@@H](CCCC(O)(C)C)C)(CCC2)C)C4=C(C1)[C@@H](O)C[C@H](O)C4
Compound: lmst01010385
SMILES: O=C1[C@H]2[C@H]3[C@@]([C@H](CC3)[C@@H](CCCC(C)C)C)(CC[C@@H]2[C@@]4(C(=C1)C[C@@H](OC(=O)C)CC4)C)C
Compound: 9-chloro-10-hydroxy-octadecanoic acid
SMILES: ClC(C(O)CCCCCCCC)CCCCCCCC(O)=O
Compound: 3,5-cholestadien-7-one
SMILES: O=C1[C@H]2[C@H]3[C@@]([C@H](CC3)[C@@H](CCCC(C)C)C)(CC[C@@H]2[C@@]4(C(=C1)C=CCC4)C)C
Compound: halocynthiaxanthin
SMILES: O1[C@@]2([C@]1(C[C@@H](O)CC2(C)C)C)CC(=O)/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: 3e,9z,12z,15z-octadecatetraenoic acid
SMILES: OC(=O)C\C=C\CCCC/C=C\C/C=C\C/C=C\CC
Compound: 16-bromo-hexadecanoic acid
SMILES: BrCCCCCCCCCCCCCCCC(O)=O
Compound: 3-(but-3-en-1-yn-1-yl)-6-methyl-1,2-dithiine
SMILES: S1SC(=CC=C1C)C#CC=C
Compound: romazarit
SMILES: ClC1=CC=C(C=2OC(COC(C)(C)C(O)=O)=C(N2)C)C=C1
Compound: 5,7-diethyl-9-methyl-3e,5e,7e,9e-tridecatetraene
SMILES: C(\CC)(/C=C(\CC)/C=C/CC)=C\C(=C\CCC)\C
Compound: 6alpha-hydroxycinobufagin
SMILES: O1[C@@]23[C@@]([C@H]([C@@H](OC(=O)C)[C@@H]12)C=4C=CC(OC4)=O)(CC[C@H]5[C@H]3C[C@H](O)[C@H]6[C@@]5(CC[C@H](O)C6)C)C
Compound: 3,6,9,12,15-octadecapentaenoic acid
SMILES: OC(=O)C\C=C\C\C=C\C\C=C\C/C=C/C/C=C/CC
Compound: cathasterone
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](C)C(C)C
Compound: (3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol
SMILES: OC1CC2C(C3C(C4C(C(CC4)C(C(O)C(O)CC(C)C)C)(CC3)C)CC2)(CC1)C
Compound: 3'-n-acetyl-4'-o-(14-methylheptadecanoyl)fusarochromanone
SMILES: O1C(CC(=O)C2=C1C=CC(=C2N)C(=O)CC(NC(=O)C)COC(=O)CCCCCCCCCCCCCCC(C)C)(C)C
Compound: 2-amino-3-hydroxyoctadecyl beta-d-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC(N)C(O)CCCCCCCCCCCCCCC)CO
Compound: lmst01010143
SMILES: O[C@@H]1C(C2[C@@](C3=C(C4([C@@](C(CC4)C(CCC=C(C)C)C)(CC3)C)C)CC2)(CC1)C)C
Compound: emiglitate
SMILES: O[C@@H]1[C@H](N(C[C@H](O)[C@H]1O)CCOC2=CC=C(C=C2)C(OCC)=O)CO
Compound: minabeolide-7
SMILES: O([C@@]12[C@H]([C@H]3[C@@H]([C@@]4(C(CC3)=CC(=O)CC4)C)CC1)CC[C@@H]2[C@@H](C5OC(=O)C(CC5)C)C)C(=O)C
Compound: isogravacridonechlorine
SMILES: ClCC(O)(C1OC2=C(C1)C=3N(C=4C(C(=O)C3C(O)=C2)=CC=CC4)C)C
Compound: 13-keto-9z-octadecenoic acid
SMILES: O=C(CCCCC)CC/C=C\CCCCCCCC(O)=O
Compound: 4,4-difluoro-1alpha,25-dihydroxyvitamin d3 / 4,4-difluoro-1alpha,25-dihydroxycholecalciferol
SMILES: FC1(F)\C(=C\C=C/2\[C@H]3[C@@]([C@H](CC3)[C@@H](CCCC(O)(C)C)C)(CCC2)C)\C([C@@H](O)C[C@@H]1O)=C
Compound: cedefingol
SMILES: O[C@@H](CCCCCCCCCCCCCCC)[C@@H](NC(=O)C)CO
Compound: 2-oxoclopidogrel
SMILES: ClC=1C([C@H](N2CCC3SC(=O)C=C3C2)C(OC)=O)=CC=CC1
Compound: lansoprazole sulfide
SMILES: S(CC1=NC=CC(OCC(F)(F)F)=C1C)C=2NC=3C(N2)=CC=CC3
Compound: (+/-)11(12)-dihet
SMILES: O[C@@H]([C@@H](O)C/C=C\C/C=C\CCCC(O)=O)C/C=C\CCCCC
Compound: 25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin d3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol
SMILES: O[C@@H]1C\C(=C\C=C/2\[C@H]3[C@](CCC2)(C(=CC3)[C@@H](CC#CC(O)(C)C)C)C)\C(CC1)=C
Compound: 1alpha,25-dihydroxy-19-nor-22-oxavitamin d3 / 1alpha,25-dihydroxy-19-nor-22-oxacholecalciferol
SMILES: O([C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C/3\C[C@@H](O)C[C@H](O)C3)C)C)CCC(O)(C)C
Compound: n-isobutyl-(2e,4e,14z)-eicosatrienamide
SMILES: O=C(NCC(C)C)\C=C\C=C\CCCCCCCC/C=C\CCCCC
Compound: 5,6,8,9-tetrachloro-tetradecanoic acid
SMILES: ClC(CC(Cl)C(Cl)CCCC(O)=O)C(Cl)CCCCC
Compound: lmst01010314
SMILES: OC([C@@H]1[C@@]2(C([C@H]3[C@@H]([C@@]4(C(CC3)=CC(=O)CC4)C)CC2)=C(O)C1=O)C)(CCCC(C)C)C
Compound: methyl 5r,6r-epoxy-9e-eicosen-7-ynoate
SMILES: O1[C@@H]([C@H]1C#C\C=C\CCCCCCCCCC)CCCC(OC)=O
Compound: o-desmethylindomethacin
SMILES: ClC1=CC=C(C(=O)N2C(=C(C3=C2C=CC(O)=C3)CC(O)=O)C)C=C1
Compound: e-3179
SMILES: ClC=1N=C(N(CC2=CC=C(C=C2)C=3C(=CC=CC3)C4=NNN=N4)C1C=O)CCCC
Compound: pentadeca-1z,7z,13z-trien-9,11-diyne
SMILES: C(CCC=C)C/C=C\C#CC#C\C=C\C
Compound: verazine
SMILES: O[C@@H]1CC=2[C@@]([C@@H]3[C@H]([C@H]4[C@@]([C@H](CC4)[C@@H](C5=NC[C@H](CC5)C)C)(CC3)C)CC2)(CC1)C
Compound: cis-hydroxy perhexiline
SMILES: OC1CCC([C@H](C2CCCCC2)CC3NCCCC3)CC1
Compound: lmpk12050050
SMILES: O1C2=C(C(=O)C(C3=CC(O)=C(OC)C=C3)=C1)C=CC(OCC=C(C)C)=C2
Compound: eucalyptin
SMILES: O1C2=C(C(O)=C(C(OC)=C2C)C)C(=O)C=C1C3=CC=C(OC)C=C3
Compound: 14:4(2e,4e,8e,10e)(6me[s],9me,12me[s])
SMILES: OC(=O)\C=C\C=C\[C@H](C/C=C(/C=C/[C@H](CC)C)\C)C
Compound: 18-methyl-5z,8z,11z,14z-nonadecatetraenoic acid
SMILES: OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C
Compound: aplindore
SMILES: O1[C@H](COC2=C1C3=C(NC(=O)C3)C=C2)CNCC4=CC=CC=C4
Compound: 12-bromo-octadecanoic acid
SMILES: BrC(CCCCCCCCCCC(O)=O)CCCCCC
Compound: 8-(3,3-Dimethylallyl)spatheliachromene
SMILES: CC(C)=CCc1c2OC(C)(C)C=Cc2c(O)c2c1oc(C)cc2=O
Compound: kazinol h
SMILES: O1[C@@H](CCC=2C1=CC(O)=C(C(C)(C)C=C)C2)C=3C(=C4C(OC(C=C4)(C)C)=C(O)C3)CC=C(C)C
Compound: pg(13:0/20:1(11z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: piroximone
SMILES: O=C(C=1NC(=O)NC1CC)C2=CC=NC=C2
Compound: 2-(8-[5]-ladderane-octanyl)-sn-glycerol
SMILES: O(CCCCCCCCC1C2C3C(C4C3C5C4CC5)C2C1)C(CO)CO
Compound: methyl 10-hydroxy-8,9-epoxy-2z-decen-4,6-diynoate
SMILES: O1C(C1C#CC#C/C=C\C(OC)=O)CO
Compound: (s)-3-methylthiohexyl hexanoate
SMILES: S(C(CCC)CCOC(=O)CCCCC)C
Compound: 2-chloro-stearic acid
SMILES: ClC(CCCCCCCCCCCCCCCC)C(O)=O
Compound: (20r,24r)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclovitamin d3 / (20r,24r)-20-fluoro-1alpha,24-dihydroxy-26,27-cyclocholecalciferol
SMILES: F[C@@]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)C)(CC[C@@H](O)C4CC4)C
Compound: n-phenyl-beta-d-glucopyranosylamine
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NC2=CC=CC=C2)CO
Compound: mastigophorene a
SMILES: OC1=C([C@@]2(C(CCC2)(C)C)C)C=C(C(C=3C(=CC([C@@]4(C(CCC4)(C)C)C)=C(O)C3O)C)=C1O)C
Compound: mlpa(o-16:0)
SMILES: P(OC[C@H](O)COCCCCCCCCCCCCCCCC)(OC)(O)=O
Compound: p-chloroacetophenone
SMILES: ClC1=CC=C(C=C1)C(=O)C
Compound: aurantoic acid
SMILES: Cl\C(=C/C=C/C=C/C=C/C=C/C(O)=O)\C
Compound: dehydroascorbate (bicyclic form)
SMILES: O1C2(O)C(OC(=O)C2(O)O)C(O)C1
Compound: (24r)-25-fluoro-1alpha,24-dihydroxy-24-methylvitamin d3 / (24r)-25-fluoro-1alpha,24-dihydroxy-24-methylcholecalciferol
SMILES: FC([C@](O)(CC[C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)C)C)C)(C)C
Compound: aliarin 4'-methyl ether
SMILES: OC(CCC=1C=C(C=2OC3=C(C(=O)C2OC)C(O)=C(OC)C(O)=C3)C=CC1OC)(C)C
Compound: 2-Carboxyoxypropanoic acid
SMILES: O(C(C)C(O)=O)C(O)=O
Compound: ferutinin
SMILES: O[C@@]1([C@H]2[C@](CC1)(CC=C(C[C@@H]2OC(=O)C3=CC=C(O)C=C3)C)C)C(C)C
Compound: N-Eicosapentaenoyl Tryptophan
SMILES: OC(=O)C(NC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)CC=1C=2C(NC1)=CC=CC2
Compound: lmpk12050119
SMILES: O1C=2C(C(=O)C(C3=C(OC)C(OC)=C(OC)C=C3)=C1)=CC(OC)=C(OC)C2
Compound: PA(8:0/20:4(7E,9E,11Z,13E)-3OH(5S,6R,15S))
SMILES: P(OC[C@H](OC(=O)CCC[C@H](O)[C@@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCCC)COC(=O)CCCCCCC)(O)(O)=O
Compound: pa(12:0/18:2(9z,12z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC)(O)(O)=O
Compound: 5,7-Octacosanedione
SMILES: O=C(CCCCCCCCCCCCCCCCCCCCC)CC(=O)CCCC
Compound: 9-(3,5-dimethylfuran-2-yl)-nonanoic acid
SMILES: O1C(CCCCCCCCC(O)=O)=C(C=C1C)C
Compound: Deoxycholylglutamine
SMILES: OC1C2(C(C3C(C4(C(CC3)CC(O)CC4)C)C1)CCC2C(CCC(=O)NC(CCC(=O)N)C(O)=O)C)C
Compound: suspensolide
SMILES: O1CC=C(CCCC(=CCC1=O)C)C
Compound: 4,6-Hexacosanedione
SMILES: O=C(CCCCCCCCCCCCCCCCCCCC)CC(=O)CCC
Compound: p-isopgf2-pc
SMILES: P(OC[C@H](OC(=O)CCC/C=C\CC1C(C(O)CC1O)/C=C/C(O)CCCCC)COC(=O)CCCCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: Metapro
SMILES: O1[C@]([C@@H]2[C@]3(OC3)CC[C@@H](OC(=O)N[C@H](C(C)C)C(=O)N)[C@H]2OC)([C@H]1CC=C(C)C)C
Compound: glucose isomerase from streptomyces rubiginosus
SMILES: ClC=1C(C(=O)N2CCN(S(=O)(=O)C3=CC=CC=C3)CC2)=CC=CC1
Compound: Flugestone
SMILES: F[C@@]12[C@H]([C@H]3[C@@]([C@](O)(CC3)C(=O)C)(C[C@@H]1O)C)CCC=4[C@@]2(CCC(=O)C4)C
Compound: (5r,6s,7s)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5h,14h-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one
SMILES: O1[C@]2(N3C4=C5N([C@H]1C[C@H](NC)[C@@H]2OC)C=6C(C5=C7C(=C4C=8C3=CC=CC8)CNC7=O)=CC=CC6)C
Compound: N-Stearoyl Lysine
SMILES: O=C(NC(CCCCN)C(O)=O)CCCCCCCCCCCCCCCCC
Compound: pa(o-20:0/0:0)
SMILES: P(OC[C@H](O)COCCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: 4,6-Pentacosanedione
SMILES: O=C(CCCCCCCCCCCCCCCCCCC)CC(=O)CCC
Compound: pterosin j
SMILES: ClCCC1=C(C2=C(C(O)C(C2=O)C)C=C1C)C
Compound: PC(24:0/LTE4)
SMILES: S([C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC)C[C@H](N)C(O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)([O-])=O)=O
Compound: alanylasparagine
SMILES: O=C(NC(CC(=O)N)C(O)=O)C(N)C
Compound: 2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-
SMILES: O=C1CCC(C(CCCCCCCCCCCCCCCO)=C1C)(C)C
Compound: 3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(nonanoyloxy)propyl nonanoate
SMILES: P(OCC(OC(=O)CCCCCCCC)COC(=O)CCCCCCCC)(OCCN)(O)=O
Compound: cephalosporanic acid
SMILES: [H][C@@]12CC(=O)N1C(C(O)=O)=C(COC(C)=O)CS2
Compound: 6,8-Tricosanedione
SMILES: O=C(CCCCCCCCCCCCCCC)CC(=O)CCCCC
Compound: dendrotrifidic acid
SMILES: OC(=O)CCCCCCC/C=C\CC#CC#C[C@H](O)C=C
Compound: DG(10:0/0:0/15:0)
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@H](O)COC(=O)CCCCCCCCC
Compound: Lepidiumterpenoid
SMILES: OC(C(C\C=C\C=1C(CCCC1C)(C)C)C)CC(=O)C(CCCC(CCC)C)C
Compound: 2-iodopalmitaldehyde
SMILES: IC(CCCCCCCCCCCCCC)C=O
Compound: PA(21:0/PGJ2)
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C[C@@H]1[C@H](C(=O)C=C1)/C=C/[C@@H](O)CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PE(P-18:0/20:3(8Z,11Z,14Z)-2OH(5,6))
SMILES: P(OC[C@H](OC(=O)CCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCCC)CO\C=C\CCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: pkddia-ps
SMILES: P(OC[C@H](OC(=O)CCCCCCCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PI(20:0/20:3(6,8,11)-OH(5))
SMILES: P(OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)(OC[C@H](OC(=O)CCCC(O)/C=C/C=C/C\C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(O)=O
Compound: (z)-2,3-dichloroacrylic acid
SMILES: Cl/C(/C(O)=O)=C\Cl
Compound: DG(8:0/0:0/16:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCC)C[C@H](O)COC(=O)CCCCCCC
Compound: phosphoribosylformylglycinamidine
SMILES: P(OC[C@H]1O[C@@H](N(CC(N)=N)C=O)[C@H](O)[C@@H]1O)(O)(O)=O
Compound: 5-Amino-1-[carboxy(methyl)amino]pentane-1,1,2,2,3,3,4,4,5-nonacarboxylic acid
SMILES: OC(=O)C(C(C(N(C)C(O)=O)(C(O)=O)C(O)=O)(C(O)=O)C(O)=O)(C(C(N)C(O)=O)(C(O)=O)C(O)=O)C(O)=O
Compound: aplidic acid b
SMILES: O=C(NCCC1=CC=CC=C1)\C=C\C=C\[C@@H]2[C@H]3[C@@H](CCC3)C=C[C@H]2/C=C/C=C/CCCC(O)=O
Compound: (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: S(OC=1C(=O)C=2C(OC3OC(C(O)C(O)C3O)C(O)=O)=CC(O)=CC2OC1C4=CC(O)=C(O)C=C4)(O)(=O)=O
Compound: 1-(2-methoxy-nonadecanyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@H](O)COCC(OC)CCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PI(16:0/6 keto-PGF1alpha)
SMILES: P1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H]([C@@H](O)C[C@@H](O)[C@@H]([C@@H](O)[C@H]2O)/C=C/[C@@H](O)CCCCC)CC(=O)CCCCC(O[C@@H](CO1)COC(=O)CCCCCCCCCCCCCCC)=O)(O)=O
Compound: tetrahydropyranyl adriamycin
SMILES: O([C@H]1C[C@@](O)(CC2=C1C(O)=C3C(=C2O)C(=O)C4=C(C3=O)C(OC)=C(C5OCCCC5)C=C4)C(=O)CO)[C@@H]6O[C@H]([C@@H](O)[C@@H](N)C6)C
Compound: 6-amino-2-methyl-2-heptanyl (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)acetate
SMILES: O(C(CCCC(N)C)(C)C)C(=O)CN1C2=C(N(C(=O)N(C2=O)C)C)N=C1
Compound: 1-Tert-butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate
SMILES: O(C(C)(C)C)C(=O)N1CCC(C(=O)CC1)C(OCC)=O
Compound: 17-phenyl heptadecanoic acid
SMILES: OC(=O)CCCCCCCCCCCCCCCCC1=CC=CC=C1
Compound: Bis(2-methyl-3-furanyl)tetrasulfide
SMILES: S(SSSC1=C(OC=C1)C)C2=C(OC=C2)C
Compound: 16-bromo-9e-hexadecenoic acid
SMILES: BrCCCCCC\C=C\CCCCCCCC(O)=O
Compound: PGP(a-15:0/18:2(10E,12Z)+=O(9))
SMILES: P(OC[C@H](OC(=O)CCCCCCCC(=O)/C=C/C=C\CCCCC)COC(=O)CCCCCCCCCCC(CC)C)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: Danoprevir
SMILES: S(=O)(=O)(NC(=O)[C@]12NC(=O)[C@H]3N(C[C@H](OC(=O)N4CC5=C(C4)C=CC=C5F)C3)C(=O)[C@@H](NC(OC(C)(C)C)=O)CCCCCC=C[C@@H]1C2)C6CC6
Compound: pa(22:6(4z,7z,10z,13z,16z,19z)/20:5(5z,8z,11z,14z,17z))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)(O)=O
Compound: 5-Isoxazoleacetic acid, 4,5-dihydro-3-(4-hydroxyphenyl)-, methyl ester
SMILES: O1N=C(CC1CC(OC)=O)C2=CC=C(O)C=C2
Compound: adefovir monophosphate
SMILES: P(OP(O)(O)=O)(O)(=O)COCCN1C2=NC=NC(N)=C2N=C1
Compound: Aminomethyl fluorescein
SMILES: O1C2(C=3C(OC4=C2C=CC(O)=C4)=CC(O)=CC3CN)C=5C(C1=O)=CC=CC5
Compound: loviride
SMILES: ClC1=C(C(NC2=C(C=CC(=C2)C)C(=O)C)C(=O)N)C(Cl)=CC=C1
Compound: 7-Methyl-2'-deoxyguanosine-3'-monophosphate
SMILES: P(O[C@H]1C[C@@H](O[C@@H]1CO)N2CN(C3=C2N=C(NC3=O)N)C)(O)(O)=O
Compound: misonidazole
SMILES: OC(CN1C(=NC=C1)[N+]([O-])=O)COC
Compound: PS(14:0/5-iso PGF2VI)
SMILES: P(OC[C@H](OC(=O)C/C=C\C[C@H]1[C@H]([C@H](O)C[C@@H]1O)/C=C/[C@H](O)CCCCC)COC(=O)CCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: piragliatin
SMILES: ClC=1C=C([C@@H](C[C@H]2CCC(=O)C2)C(=O)NC3=NC=CN=C3)C=CC1S(=O)(=O)C
Compound: Dimethyl-3-hydroxypyrid-4-one
SMILES: OC1C(=NC=C(C1=O)C)C
Compound: 4-hydroxymytiloxanthin
SMILES: O[C@H]1CC([C@](C1)(C)C(=O)\C=C(/O)\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=C\C=C(\C#CC=2C(C[C@H](O)[C@@H](O)C2C)(C)C)/C)/C)(C)C
Compound: Tyr(Me)AVP
SMILES: S1SCC(N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C(CCC2)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)C1)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(OC)C=C4
Compound: iso-debromo-laurinterol
SMILES: OC=1C=C([C@]2([C@@]3([C@@H](C3)CC2)C)C)C=CC1C
Compound: pectenolone
SMILES: O[C@H]1CC(C(=C(C1)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)C
Compound: Grifola frandosa Lectin
SMILES: F[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
Compound: 3-{(e)-2-[3,5-dihydroxy-4-(3-methyl-2-buten-1-yl)phenyl]vinyl}-2,6-dihydroxyphenyl hydrogen sulfate
SMILES: S(OC=1C(O)=C(\C=C\C2=CC(O)=C(CC=C(C)C)C(O)=C2)C=CC1O)(O)(=O)=O
Compound: (2S)-3-Hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILES: OC1C(N(CC1)C(=O)C2NCCC2)C(O)=O
Compound: Indoximod
SMILES: OC(=O)[C@H](N)CC=1C=2C(N(C1)C)=CC=CC2
Compound: 5-carboxy-lumiracoxib
SMILES: ClC1=C(NC2=C(C=C(C=C2)C)CC(O)=O)C(F)=C(C=C1)C(O)=O
Compound: PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/6 keto-PGF1alpha)
SMILES: P(OC[C@H](OC(=O)CCCCC(=O)C[C@@H]1[C@H]([C@H](O)C[C@@H]1O)/C=C/[C@@H](O)CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)(O)=O
Compound: zooxanthellactone
SMILES: O1[C@@H](CCC1=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: Benzoxazine-6-carboxylic acid
SMILES: O1NC=CC2=C1C=CC(=C2)C(O)=O
Compound: lmgp06020080
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCC)(O)=O
Compound: PI(18:0/5-iso PGF2VI)
SMILES: P1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H]([C@@H](O)C[C@@H](O)[C@@H]([C@@H](O)[C@H]2O)C=C[C@H](O)CCCCC)CC=CCC(O[C@@H](CO1)COC(=O)CCCCCCCCCCCCCCCCC)=O)(O)=O
Compound: 20-dihydrodydrogesterone
SMILES: C12(C(C3C(CC1)C4(C(C=C3)=CC(CC4)=C)C)CCC2C(C)C)C
Compound: ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(C(=O)CCC3=CC4=C(OC=C4)C=C3)=C(O)C=C(C2)C)COC(OC)=O
Compound: n-hydroxy arachidonoyl amine
SMILES: O=C(NO)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid
SMILES: O(C=1C=C2C(NC(=C2)C(O)=O)=CC1O)C
Compound: lmpk12050368
SMILES: O1C=2C(=C(O)C=3OCOC3C2)C(=O)C(C4=C(OC)C(O)=CC=C4)=C1
Compound: type iv cyanolipid 20:1(11z) ester
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)C(C(C)=C)C#N
Compound: 3-methylsulfinylpropyl-glucosinolate
SMILES: S(C1OC(C(O)C(O)C1O)CO)/C(=N\OS([O-])(=O)=O)/CCCS(=O)C
Compound: 2-(hydroxymethyl)-2-(4-methylpent-3-en-1-yl)-2h-chromen-8-ol
SMILES: O1C(CCC=C(C)C)(CO)C=CC2=C1C(O)=CC=C2
Compound: Cytidylyl-(5'-3')-5'-inosinic acid homopolymer
SMILES: P(O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N2C=3NC=NC(=O)C3N=C2)(OC[C@H]4O[C@@H](N5C=CC(=NC5=O)N)[C@H](O)[C@@H]4O)(O)=O
Compound: lenperone
SMILES: FC1=CC=C(C(=O)C2CCN(CC2)CCCC(=O)C3=CC=C(F)C=C3)C=C1
Compound: Amino aspartic acid
SMILES: OC(=O)C(NN)CC(O)=O
Compound: 8-Allyl-2-phenyl-8H-1,3a,8-triaza-cyclopenta[a]indene
SMILES: C=CCn1c2ccccc2n2cc(nc12)-c1ccccc1
Compound: Alanine amine
SMILES: O(N)C(=O)C(N)C
Compound: n-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-n-[4-hydroxy-1-methyl-2-(propyldithio)-1-butenyl]formamide
SMILES: S(SCCC)\C(=C(\N(CC=1C(=NC(=NC1)C)N)C=O)/C)\CCO
Compound: CDP-DG(PGJ2/i-20:0)
SMILES: P1(OC[C@H]2O[C@@H](N3C=CC(=NC3=O)N)[C@@H](CC=CCCCC(OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(O1)(O)=O)=O)C=CC(=O)[C@@H]([C@H](O)[C@@H]2O)C=C[C@@H](O)CCCCC)(O)=O
Compound: conicasterol c
SMILES: O([C@@]12[C@@]3([C@@H](CCC1=C4[C@@]([C@H](C[C@H]4O)[C@@H](CC[C@H](C(C)C)C)C)(CC2)C)C([C@@H](O)CC3)=C)C)C
Compound: (1R,4Ar,5S,7R)-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol
SMILES: OC12C(C(O)(CC1O)C)C(OC3OC(C(O)C(O)C3O)CO)OC=C2
Compound: 1-o-(2r-hydroxy-nonadecyl)-sn-glycerol
SMILES: O[C@H](CCCCCCCCCCCCCCCCC)COC[C@@H](O)CO
Compound: Arginylphenylalaninamide
SMILES: O=C(N[C@@H](CC1=CC=CC=C1)C(=O)N)[C@@H](N)CCCN=C(N)N
Compound: aleplasinin
SMILES: O=C(C=1C2=C(N(CC3=CC=C(C(C)(C)C)C=C3)C1)C=CC(=C2)C=4C=C(C=CC4)C)C(O)=O
Compound: 4(1H)-Pyridinone, 2-ethyl-3-hydroxy-1-(2-hydroxyethyl)-
SMILES: OC1=C(N(CCO)C=CC1=O)CC
Compound: 4-Fluoroestradiol
SMILES: FC=1C2=C([C@@H]3[C@H]([C@H]4[C@@]([C@@H](O)CC4)(CC3)C)CC2)C=CC1O
Compound: 2,5-dimethyl-2e-tridecenoic acid
SMILES: OC(=O)\C(=C\CC(CCCCCCCC)C)\C
Compound: 5-Hydroxyoxindole
SMILES: O=C1NC2=C(C1)C=C(O)C=C2
Compound: 26,27-bisnor-22-dehydro-cholesterol
SMILES: O[C@@H]1CC=2[C@@]([C@@H]3[C@H]([C@H]4[C@@]([C@H](CC4)[C@H](C)/C=C/CC)(CC3)C)CC2)(CC1)C
Compound: 2,3-Dihydroxypropanamide
SMILES: OC(CO)C(=O)N
Compound: 4-hydroxybenzyl isothiocyanate rhamnoside
SMILES: S=C=NCC1=CC=C(OC2OC(C(O)C(O)C2O)C)C=C1
Compound: PA(18:2(9Z,12Z)/5-iso PGF2VI)
SMILES: P(OC[C@H](OC(=O)C/C=C\C[C@H]1[C@H]([C@H](O)C[C@@H]1O)/C=C/[C@H](O)CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: pg(o-16:0/15:1(9z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 2-Methylprop-2-ene-1-sulfonic acid
SMILES: S(O)(=O)(=O)CC(C)=C
Compound: 2,4-pentadecadienal
SMILES: O=C\C=C\C=C\CCCCCCCCCC
Compound: Graecunin E
SMILES: O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7OC8OC(C(OC9OC(C(O)C(O)C9O)CO)C(O)C8O)CO)C)CC5)C)C2)C)C(C1%10OCC(CC%10)C)C
Compound: PG(18:2(10E,12Z)+=O(9)/16:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCC(=O)/C=C/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 6-bromo-eicosa-5e,9z-dienoic acid
SMILES: Br/C(/CC/C=C\CCCCCCCCCC)=C/CCCC(O)=O
Compound: Romergoline
SMILES: O=C1NC(=O)CN(C[C@H]2CN([C@H]3C(=C2)C4=C5C(C3)=CNC5=CC=C4)C)C1
Compound: lithocholic acid 3-o-glucuronide
SMILES: O([C@@H]1C[C@@H]2[C@@]([C@@H]3[C@H]([C@H]4[C@@]([C@H](CC4)[C@@H](CCC(O)=O)C)(CC3)C)CC2)(CC1)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O
Compound: 4',5'-Dihydropsoralen
SMILES: O1C2=C(CC1)C=C3C(OC(=O)C=C3)=C2
Compound: n-(9z-hexadecenoyl)-homoserine lactone
SMILES: O1CC[C@H](NC(=O)CCCCCCC/C=C\CCCCCC)C1=O
Compound: Butanedioic acid, octenyl-
SMILES: O(CCCCCCC=C)C(=O)CCC(O)=O
Compound: p-isopge2-pc
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC/C=C\CC1C(C(O)CC1=O)/C=C/C(O)CCCCC)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Compound: N-Phenylmaleimide
SMILES: O=C1N(C2=CC=CC=C2)C(=O)C=C1
Compound: 5-ethyl-4-methyl-2-pentylthiazole
SMILES: S1C(=NC(=C1CC)C)CCCCC
Compound: Guanidino arginine
SMILES: OC(=O)C(NN=C(N)N)CCCN=C(N)N
Compound: PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/8:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCC)COC(=O)CCC[C@H](O)[C@@H](O)/C=C\C=C/C=C/C=C/[C@H](O)C/C=C\CC)(O)(O)=O
Compound: (s)-actinidine
SMILES: N1=CC=2C(CCC2C(=C1)C)C
Compound: (2S)-6-Amino-2-(2-iminoethylamino)hexanoic Acid
SMILES: OC(=O)C(NCC=N)CCCCN
Compound: ergoloid
SMILES: O1[C@]2(O)N([C@H](C(=O)N3[C@H]2CCC3)C(CC)C)C(=O)[C@@]1(NC(=O)[C@@H]4C[C@H]5[C@H](N(C4)C)CC=6C7=C5C=CC=C7NC6)C(C)C.O1[C@]2(O)N([C@H](C(=O)N3[C@H]2CCC3)C(C)C)C(=O)[C@@]1(NC(=O)[C@@H]4C[C@H]5[C@H](N(C4)C)CC=6C7=C5C=CC=C7NC6)C(C)C.O1[C@]2(O)N([C@H](C(=O)N3[C@H]2CCC3)CC(C)C)C(=O)[C@@]1(NC(=O)[C@@H]4C[C@H]5[C@H](N(C4)C)CC=6C7=C5C=CC=C7NC6)C(C)C.O1[C@]2(O)N([C@H](C(=O)N3[C@H]2CCC3)CC4=CC=CC=C4)C(=O)[C@@]1(NC(=O)[C@@H]5C[C@H]6[C@H](N(C5)C)CC=7C8=C6C=CC=C8NC7)C(C)C
Compound: [3-[(2R,6S)-2,6-Dimethylpiperidin-1-yl]-4H-oxadiazol-3-ium-5-ylidene]azanide
SMILES: O1N=[N+](N2C(CCCC2C)C)CC1=[N-]
Compound: dimethyl phosphite
SMILES: [P+](OC)(OC)=O
Compound: Pendetide
SMILES: O=C(NCCCC[C@H](NC(=O)[C@@H](NC(=O)CN)CC1=CC=C(O)C=C1)C(O)=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O
Compound: 1alpha,25-dihydroxy-19-norvitamin d3 / 1alpha,25-dihydroxy-19-norcholecalciferol
SMILES: OC(CCC[C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C/3\C[C@@H](O)C[C@H](O)C3)C)C)(C)C
Compound: 1,2,4-Benzotriazin-3-amine 1-oxide
SMILES: [O-][N+]1=NC(=NC=2C1=CC=CC2)N
Compound: (+)-24-dammarene-3alpha,12beta,20s-triol
SMILES: O[C@H]1[C@H]2[C@]([C@]3([C@@H]([C@@]4([C@@H](CC3)C([C@H](O)CC4)(C)C)C)C1)C)(CC[C@@H]2[C@](O)(CCC=C(C)C)C)C
Compound: 4,4'-Dihydroxyantipyrine
SMILES: OC1=C(N(N(C2=CC=C(O)C=C2)C1=O)C)C
Compound: austrobuxusin h
SMILES: O1[C@@H]2[C@]3(O)[C@]([C@]4(OC(=O)[C@@H](C4)[C@@H](OC(=O)CCCCCCCCC)C)[C@H]12)([C@H](O)[C@@H]5OC(=O)[C@H]3[C@@H]5C(C)=C)C
Compound: PA(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCC/C=C\[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)C/C=C\CC)(O)(O)=O
Compound: 3-ethyl-7,11-dimethyltrideca-1,3z,6e,10-tetraene
SMILES: C(C/C=C(/CC)\C)/C(=C/CC=C(CC)CC)/C
Compound: (2R,5R)-2-[6-(Cyclopentylamino)-8-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: O1C(N2C3=NC=NC(NC4CCCC4)=C3N=C2NC)C(O)C(O)C1CO
Compound: cypothrin
SMILES: O(C(=O)C1C2(C1(C)C)C=3C(C=C2)=CC=CC3)C(C4=CC(OC5=CC=CC=C5)=CC=C4)C#N
Compound: Finrozole
SMILES: FC1=CC=C(C[C@H](O)[C@H](N2N=CN=C2)C3=CC=C(C=C3)C#N)C=C1
Compound: eschscholtzxanthone
SMILES: O[C@H]1CC(\C(\C(=C1)C)=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C\C(=C\C=C\C(=C\C=C/2\C(CC(=O)C=C2C)(C)C)\C)\C)(C)C
Compound: 2-Hydroxypropyl octanoate
SMILES: O(C(=O)CCCCCCC)CC(O)C
Compound: (17z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydro-24a,24b-dihomovitamin d3 / (17z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydro-24a,24b-dihomocholecalciferol
SMILES: O[C@@H]1C\C(=C\C=C/2\[C@H]3[C@](CCC2)(/C(/CC3)=C(\C)/C#CCCCC(O)(CC)CC)C)\C([C@@H](O)C1)=C
Compound: AB-Chminaca
SMILES: O=C(N[C@@H](C(C)C)C(=O)N)C1=NN(CC2CCCCC2)C=3C1=CC=CC3
Compound: arvenin i
SMILES: O[C@H]1[C@@H]([C@@]2([C@]([C@H]3[C@]([C@H]4C(=CC3)C(C(=O)[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C4)(C)C)(C(=O)C2)C)(C1)C)C)[C@](O)(C)C(=O)/C=C/C(OC(=O)C)(C)C
Compound: CDP-DG(i-14:0/PGF1alpha)
SMILES: P1(OC[C@H]2O[C@@H](N3C=CC(=NC3=O)N)[C@H]([C@@H](O)C[C@@H](O)[C@@H]([C@H](O)[C@@H]2O)/C=C\[C@@H](O)CCCCC)CCCCCCC(O[C@@H](COP(O1)(O)=O)COC(=O)CCCCCCCCCCC(C)C)=O)(O)=O
Compound: tetracosatetraenoyl carnitine
SMILES: O([C@H](C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCC/C=C/C/C=C/C\C=C\C\C=C\CCCCC
Compound: Oxonol
SMILES: O1C(O)=CC=CC=CC=C1
Compound: gliricidin
SMILES: O1C2=C(C(=O)C(C3=CC(O)=C(OC)C(O)=C3)=C1)C=CC(O)=C2
Compound: 4-(4-Methylcyclohexyl)-4-oxobutanoic acid
SMILES: O=C(C1CCC(CC1)C)CCC(O)=O
Compound: junipegenin a
SMILES: O1C=2C(C(=O)C(C3=CC(O)=C(OC)C(O)=C3)=C1)=C(O)C=C(O)C2
Compound: N',N'-Diphenylhydrazinecarbohydrazide
SMILES: O=C(NN(C1=CC=CC=C1)C2=CC=CC=C2)NN
Compound: 4-{(e)-2-[(1,2-dicarboxyethyl)amino]vinyl}-2,3-dihydro-2,6-pyridinedicarboxylic acid
SMILES: OC(=O)C1N=C(C=C(C1)/C=C/NC(CC(O)=O)C(O)=O)C(O)=O
Compound: N-Myristoyl Aspartic acid
SMILES: O=C(NC(CC(O)=O)C(O)=O)CCCCCCCCCCCCC
Compound: 26,27-diethyl-1alpha,25-dihydroxy-22-thiavitamin d3 / 26,27-diethyl-1alpha,25-dihydroxy-22-thiacholecalciferol
SMILES: S([C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)C)C)CCC(O)(CCC)CCC
Compound: diethyl 2,6-dimethyl-4-oxo-4h-pyran-3,5-dicarboxylate
SMILES: O1C(=C(C(=O)C(=C1C)C(OCC)=O)C(OCC)=O)C
Compound: 4-fluoro-2-(trifluoromethyl)aniline
SMILES: FC(F)(F)C1=C(N)C=CC(F)=C1
Compound: PA(13:0/PGF2alpha)
SMILES: P(OC[C@H](OC(=O)CCC\C=C\C[C@@H]1[C@H]([C@H](O)C[C@@H]1O)/C=C/[C@@H](O)CCCCC)COC(=O)CCCCCCCCCCCC)(O)(O)=O
Compound: 1-(isothiocyanatomethyl)-4-methoxybenzene
SMILES: S=C=NCC1=CC=C(OC)C=C1
Compound: erythrinin c
SMILES: O1C(C(O)(C)C)CC2=C1C=C3OC=C(C(=O)C3=C2O)C4=CC=C(O)C=C4
Compound: 2,7-Difluoro-4-methoxyspiro[fluorene-9,5'-imidazolidine]-2',4'-dione
SMILES: FC1=CC=2C3(NC(=O)NC3=O)C4=C(C2C(OC)=C1)C=CC(F)=C4
Compound: ethyl 5r,6r-epoxy-7-eicosynoate
SMILES: O1[C@@H]([C@H]1C#CCCCCCCCCCCCC)CCCC(OCC)=O
Compound: N-Palmitoyl Arginine
SMILES: S(OC(O)(O)\C=C/1\[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(CC3)CCCC4)C)CC2)CC1)C)(O)(=O)=O
Compound: 3-(4-Hydroxyphenyl)-3,5,6,8-tetrahydro-2H-chromene-4,7-dione
SMILES: O1C2=C(CCC(=O)C2)C(=O)C(C1)C3=CC=C(O)C=C3
Compound: lmpk12010098
SMILES: O1C([C@H](O)C(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)CO
Compound: Tezacitabine
SMILES: F/C=C/1\[C@H](O)[C@H](O[C@H]1N2C=CC(=NC2=O)N)CO
Compound: 4'-hydroxy-5-carboxy-lumiracoxib
SMILES: ClC1=C(NC2=C(C=C(C=C2)C)CC(O)=O)C(F)=C(C(O)=C1)C(O)=O
Compound: citrusinine ii
SMILES: O(C=1C=2N(C3=C(C(=O)C2C(O)=CC1O)C=CC=C3O)C)C
Compound: (S)-7-(3-Amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES: FC1=C(N2C[C@@H](N)CC2)N=C3N(C4CC4)C=C(C(=O)C3=C1)C(O)=O
Compound: pi(15:0/20:3(8z,11z,14z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCC)(O)=O
Compound: (2E)-4-Hydroxy-3-methylpent-2-enedioylcarnitine
SMILES: O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)C(O)/C(/C)=C/C(O)=O
Compound: Isohumbertiol
SMILES: OC(CC1=C(CCC(=C1)C)C(C)=C)(C)C=C
Compound: promolate
SMILES: O1CCN(CC1)CCOC(=O)C(OC2=CC=CC=C2)(C)C
Compound: 4-Amino-1-[(2R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
SMILES: O1C(C(O)C(O)C1N2C=CC(=NC2=O)N)CN
Compound: 1a,1b-dihomo-15-deoxy-delta-12,14-pgj2
SMILES: O=C1/C(/[C@@H](C/C=C\CCCCCC(O)=O)C=C1)=C/C=C\CCCCC
Compound: (2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILES: O(N1C(O)=CC=C1O)C(=O)C2CCC(CC2)CN3C(=O)C=CC3=O
Compound: pipercyclobutanamide a
SMILES: O=C(N1CCCCC1)C2C(C(C2/C=C/C3=CC=4OCOC4C=C3)/C=C\C(=O)N5CCCCC5)C6=CC=7OCOC7C=C6
Compound: PGP(i-12:0/a-21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCCCC(C)C)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: dihydrozeatin-7-n-glucoside
SMILES: O1[C@@H](N2C3=C(N=C2)N=CN=C3NCC[C@@H](CO)C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: (3S)-3-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]-6-fluoro-4,5-dioxohexanoic acid
SMILES: FCC(=O)C(=O)C(N(C(=O)C(NC(=O)C(N)C(C)C)C)C(OCC1=CC=CC=C1)=O)CC(O)=O
Compound: pa(12:0/17:1(9z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCCCCCC)(O)(O)=O
Compound: Isoamyl 2-furonpropionate
SMILES: O(CCC(C)C)C(=O)CCC=1OC=CC1
Compound: pa(14:1(9z)/14:1(9z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCC)(O)(O)=O
Compound: tributyrylglycerol
SMILES: OC(C(O)(C(=O)CCC)CO)(C(=O)CCC)C(=O)CCC
Compound: 1-dimethylarsinoyl-pentadecane
SMILES: [As](=O)(CCCCCCCCCCCCCCC)(C)C
Compound: Stizolamine
SMILES: OCC=1N(C(=O)C(=NC1)N=C(N)N)C
Compound: (4-aminophenyl)(7-benzyl-3,7-diazabicyclo[3.3.1]non-3-yl)methanone
SMILES: O=C(N1CC2CC(CN(C2)CC3=CC=CC=C3)C1)C4=CC=C(N)C=C4
Compound: PA(19:2(10Z,13Z)/PGF1alpha)
SMILES: P(OC[C@H](OC(=O)CCCCCC[C@@H]1[C@H]([C@H](O)C[C@@H]1O)/C=C/[C@@H](O)CCCCC)COC(=O)CCCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: orvepitant
SMILES: FC1=CC(=C([C@@H]2N(CC[C@H](N3C[C@H]4N(CC3)C(=O)CC4)C2)C(=O)N([C@@H](C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)C)C)C=C1)C
Compound: N-Palmitoyl Cysteine
SMILES: OC(=O)CCCCCCCC/C=C/C=C/C(O)=O
Compound: 11-dodecen-1-ol
SMILES: OCCCCCCCCCCC=C
Compound: 1,2,3-Trimethoxy-5-ethylbenzene
SMILES: O(C1=CC(CC)=CC(OC)=C1OC)C
Compound: 2-(2-phenylcyclobutyl)phenol
SMILES: OC=1C(C2C(CC2)C3=CC=CC=C3)=CC=CC1
Compound: Morinidazole
SMILES: O1CCN(CC(O)CN2C(=NC=C2[N+]([O-])=O)C)CC1
Compound: s-isopropyl 3-methylbut-2-enethioate
SMILES: S(C(C)C)C(=O)C=C(C)C
Compound: isoleucine glutamate
SMILES: O(OC(=O)[C@H](N)CCC(O)=O)C(=O)C(N)C(CC)C
Compound: 2-(dimethylsulfonio)ethyl (2r)-2-(docosanoyloxy)-3-(icosanoyloxy)propyl phosphate
SMILES: [S+](CCOP(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)([O-])=O)(C)C
Compound: (4e,10e,12e)-nonadec-4,10,12-trien-6,8-diyn-2-one
SMILES: O=C(C/C=C/C#CC#C\C=C\C=C\CCCCCC)C
Compound: PA(14:0/22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC)COC(=O)CCCCCCCCCCCCC)(O)(O)=O
Compound: methylhildgardtol a
SMILES: O1C=2C([C@H](OC)C[C@H]1C3=CC=CC=C3)=C(OC)C=C4OC(CC24)C(C)=C
Compound: 4,6-Dimethyl-1-nitro-4-(trifluoromethyl)cyclohexene
SMILES: FC(F)(F)C1(CC(C([N+]([O-])=O)=CC1)C)C
Compound: 1,2-Cyclohexanedicarboxylic acid, 4-methyl-
SMILES: OC(=O)C1C(CCC(C1)C)C(O)=O
Compound: 6-demethylgriseofulvin
SMILES: ClC1=C2OC3(C(CC(=O)C=C3OC)C)C(=O)C2=C(OC)C=C1O
Compound: Oxindanac
SMILES: OC(=O)C1CCC=2C1=CC(O)=C(C2)C(=O)C3=CC=CC=C3