MonarchInit/C3PO huggingface dataset:
Compound: 7,8-Dehydroastaxanthianthin
SMILES: OC1CC(C(=C(C1=O)C)\C=C\C(\C)=C\C=C\C(\C)=C/C=C/C=C(/C=C/C=C(\C#CC=2C(CC(O)C(=O)C2C)(C)C)/C)\C)(C)C
Compound: Glycerol triundecanoate
SMILES: O(C(COC(=O)CCCCCCCCCC)COC(=O)CCCCCCCCCC)C(=O)CCCCCCCCCC
Compound: 3'-N-Acetyl-4'-O-(9-octadecenoyl)fusarochromanone
SMILES: O1C(CC(=O)C2=C1C=CC(=C2N)C(=O)CC(NC(=O)C)COC(=O)CCCCCCC/C=C/CCCCCCCC)(C)C
Compound: Hericenone D
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)CC=1C(=C(O)C(=C(OC)C1)C/C=C(/CC(=O)C=C(C)C)\C)C=O
Compound: (+)-Isoxanthochymol
SMILES: O1C=2C3(CC(C(C(C3=O)(C(=O)C2C(=O)C4=CC(O)=C(O)C=C4)CC=C(C)C)(C)C)CC=C(C)C)CC(C1(C)C)CC=C(C)C
Compound: UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O
Compound: 3-Epipapyriferic acid
SMILES: O(C1C2C(C3(C(C4(C(CC3)C(C(OC(=O)CC(O)=O)CC4)(C)C)C)C1)C)(CCC2C5(OC(CC5)C(O)(C)C)C)C)C(=O)C
Compound: Hebevinoside IV
SMILES: O[C@H]1[C@@]([C@@]2([C@](C3[C@](CC2)([C@@]4(C(=CC3OC)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H]
Compound: 24-Acetyl- 25-cinnamoylvulgaroside
SMILES: OC1(C(C2(C(C3(C(C(CCC3)(C)C)CC2)C)CC1)C)CC(O)C=4C(OC(=O)C4)OC(=O)/C=C/C5=CC=CC=C5)COC(=O)C
Compound: 6''-O-Galloylquercimeritrin
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C5=CC(O)=C(O)C(O)=C5
Compound: Simulanoquinoline
SMILES: O1C(CC2N(C3=C(C4=C2C(OC)=C(OC)C=C4)C=CC=5C3=CC=6OCOC6C5)C)(C)C=CC7=C1C8=C(N(C7=O)C)C(OC)=CC=C8
Compound: Glycylalanylprolylmethionylphenylalanylvalinamide
SMILES: S(CCC(NC(=O)C1N(CCC1)C(=O)C(NC(=O)CN)C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)C)C(=O)N)C
Compound: (20R)-Ginsenoside Rh2
SMILES: OC1C2C(C3(C(C4(C(CC3)C(C(OC5OC(C(O)C(O)C5O)CO)CC4)(C)C)C)C1)C)(CCC2C(O)(CCC=C(C)C)C)C
Compound: Leukotriene C5
SMILES: S([C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\C/C=C\CC)C[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O
Compound: 3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone
SMILES: O1C(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C1CO)C4=C(O)C(=C(O)C=C4O)C(=O)C
Compound: DG(18:4(6Z,9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
SMILES: O(C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO)C(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)CO
Compound: DG(15:0/22:1(13Z)/0:0)
SMILES: O(C(=O)CCCCCCCCCCC/C=C\CCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCC)CO
Compound: hexyl heptanoate
SMILES: CCCCCCOC(=O)CCCCCC
Compound: 6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate
SMILES: O(C\C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)C(=O)/C=C/C(/C)=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C)/C(OC)=O)\C)/C
Compound: 3'-Prenylapigenin 7-[rhamnosyl-(1->6)-glucoside]
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(CC=C(C)C)=C(O)C=C4)COC5OC(C(O)C(O)C5O)C
Compound: Saponin H
SMILES: O1C(C2C3(C4(C(C5(C(CC4)C(C(OC6OC(C(O)C(O)C6O)CO)CC5)(C)C)C)CC2)C)CC(OC3)=O)C1(CC(O)C=C(C)C)C
Compound: Pentasine
SMILES: OC(=O)[C@@H](N)CCC1=C([N+](CCCC[C@H](N)C(O)=O)=CC(=C1)CC[C@H](N)C(O)=O)/C(/CC[C@H](N)C(O)=O)=C/CCC[C@H](N)C(O)=O
Compound: 3-Methylellagic acid 2-(4-galactosylglucoside)
SMILES: O(C1C(O)C(O)C(OC1CO)OC2=C(OC)C=3OC(=O)C=4C=5C3C(=C2)C(OC5C(OC)=C(O)C4)=O)C6OC(C(O)C(O)C6O)CO
Compound: Campesteryl alpha-linolenate
SMILES: O(C1CC=2C(C3C(C4C(C(CC4)C(CCC(C(C)C)C)C)(CC3)C)CC2)(CC1)C)C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside)
SMILES: O1C(C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(OC(=O)C)C(OC(=O)C)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C
Compound: DG(20:0/0:0/18:2n6)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@@H](O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC
Compound: N-succinyl-LL-2,6-diaminopimelic acid
SMILES: N[C@@H](CCC[C@H](NC(=O)CCC(O)=O)C(O)=O)C(O)=O
Compound: Fenugreekine
SMILES: P(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)(OP(OC[C@H]4O[C@]([C@H](O)[C@@H]4O)(C5=NC(=CC=C5)C(=O)N)[H])(O)=O)(O)=O
Compound: ent-Epiafzelechin(2a->7,4a->8)epiafzelechin 3-(4-hydroxybenzoic acid)
SMILES: O1C2(OC=3C(C(C2OC(=O)C4=CC=C(O)C=C4)C5=C1C=C(O)C6=C5OC(C(O)C6)C7=CC=C(O)C=C7)=C(O)C=C(O)C3)C8=CC=C(O)C=C8
Compound: DG(15:0/24:1(15Z)/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCC)CO
Compound: Lucyoside R
SMILES: O([C@@H]1[C@](C2[C@@]([C@@]3([C@]([C@]4(C([C@@]5([C@@](CC4)(C[C@H](O)C(C5)(C)C)C(O)=O)[H])=CC3)C)(CC2)C)[H])(C[C@H]1O)C)(CO)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO
Compound: Citbismine B
SMILES: O1C(C(C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)C=5C(O)=C6C(NC7=C(C6=O)C=CC(OC)=C7OC)=CC5OC)C(O)(C)C
Compound: Descladinose roxithromycin
SMILES: O([C@H]1[C@](O)(C[C@H](/C(=N\OCOCCOC)/[C@@H]([C@@H](O)[C@](O)([C@H](OC(=O)[C@@H]([C@@H](O)[C@@H]1C)C)CC)C)C)C)C)[C@@H]2O[C@@H](CC(N(C)C)C2O)C
Compound: DG(16:0/24:1(15Z)/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCC)CO
Compound: Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside]
SMILES: O(C1C(O)C(O)C(OC1)OCC2OC(OC(\C=C\C3(O)C(CC(=O)C=C3C)(C)C)C)C(O)C(O)C2O)C4OC(C(O)C(O)C4O)CO
Compound: Gingerglycolipid C
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@H](O)COC(=O)CCCCCCC/C=C/CCCCCCCC)CO[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO
Compound: Myricanol 5-laminaribioside
SMILES: O(C1C(O)C(OC(OC=2C=3CCCCC(O)CCC4=CC(C(C3)=C(OC)C2OC)=C(O)C=C4)C1O)CO)C5OC(C(O)C(O)C5O)CO
Compound: 4'-Cinnamoylmussatioside
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC(=O)\C=C\c1ccccc1
Compound: AS 1-1
SMILES: O1C(C(O)C(O)C(O)C1OCC(NC(=O)C(O)CCCCCCCCCCCC)C(O)/C=C\CC/C=C\CCCCCCCCC)CO
Compound: Secoisolariciresinol 9,9'-diglucoside
SMILES: O(CC(C(COC1OC(C(O)C(O)C1O)CO)CC2=CC(OC)=C(O)C=C2)CC3=CC(OC)=C(O)C=C3)C4OC(C(O)C(O)C4O)CO
Compound: PE(18:3(6Z,9Z,12Z)/P-16:0)
SMILES: P(OC[C@H](O/C=C\CCCCCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: PS(14:1(9Z)/16:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol
SMILES: OC(C(O)C(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC)CO)CCCCCCCCCCCCCC
Compound: 19'-Hexanoyloxymytiloxanthin
SMILES: OC1(C(CC(=O)CC1C)(C)C)CC(=O)/C(/C)=C/C=C\C(\C)=C\C=C\C=C(/C=C\C=C(/C#CC=2C(CC(O)CC2C)(C)C)\COC(=O)CCCCC)\C
Compound: Salvianolic acid L
SMILES: O(C(=O)C1C(C(=CC2=C1C(O)=C(O)C=C2)C(OC(CC3=CC(O)=C(O)C=C3)C(O)=O)=O)C4=CC(O)=C(O)C=C4)C(CC5=CC(O)=C(O)C=C5)C(O)=O
Compound: Diisodityrosine
SMILES: O(C=1C(O)=C(C=2C=C(CC(N)C(O)=O)C=C(OC3=CC=C(CC(N)C(O)=O)C=C3)C2O)C=C(CC(N)C(O)=O)C1)C4=CC=C(CC(N)C(O)=O)C=C4
Compound: PE(18:4(6Z,9Z,12Z,15Z)/P-18:1(11Z))
SMILES: P(OC[C@H](O/C=C\CCCCCCCC/C=C\CCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: Fasciculol F
SMILES: O[C@@H]1[C@]2([C@](C3=C([C@@]4(C(C([C@@H](O)[C@H](OC(=O)CC(O)(CC(=O)NCC(OC)=O)C)C4)(C)C)CC3)C)C1)(CC[C@@]2([C@@H](CC[C@@H](O)C(O)(C)C)CO)[H])C)C
Compound: 2-deoxy-D-ribono-1,4-lactone
SMILES: OC[C@H]1OC(=O)C[C@@H]1O
Compound: Naringin 6''-rhamnoside
SMILES: O(C1C(O)C(O)C(OC1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC5OC(C(O)C(O)C5O)C)C6OC(C(O)C(O)C6O)C
Compound: Cerebroside B
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCC)[C@H](O)/C=C/CC\C=C(\CCCCCCCCC)/C)CO
Compound: Licoagrodin
SMILES: O1[C@]23[C@@]([C@]4([C@@]1(OC5=C(C4=O)C=C(C(O)=C5)CC=C(C)C)C6=CC(=C(O)C=C6)CC=C(C)C)[H])(C7=C(O[C@@]3(OC8=C2C=CC(O)=C8CC=C(C)C)[H])C=C(O)C=C7)[H]
Compound: Hydroxy Ritonavir
SMILES: S1C(=NC(CN(C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C[C@H](O)[C@@H](NC(OCC=2SC=NC2)=O)CC3=CC=CC=C3)CC4=CC=CC=C4)C)=C1)C(O)(C)C
Compound: PE(14:0/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PC(15:0/18:3(6Z,9Z,12Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCC)([O-])=O
Compound: PG(16:1(9Z)/18:3(6Z,9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside]
SMILES: O(C1C(O)C(OC(OCC2OC(OC3=C4C(=CC(OC)=C3)C=C5OC(=CC(=O)C5=C4O)C)C(O)C(O)C2O)C1O)CO)C6OC(C(O)C(O)C6O)CO
Compound: Marshdimerin
SMILES: O1C2=C(C(C)(C)C=C)C=3OC(=O)C(C(C)(C)C=C)=CC3C(OC4=C5OC(C=CC5=C(OC(C)(C)C=C)C6=C4OC(=O)C(C(C)(C)C=C)=C6)(C)C)=C2C=CC1(C)C
Compound: TG(15:0/14:1(9Z)/16:1(9Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCCCC
Compound: 3-(indol-3-yl)lactate
SMILES: OC(Cc1c[nH]c2ccccc12)C([O-])=O
Compound: TG(14:0/15:0/16:1(9Z))
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)C(=O)CCCCCCCCCCCCCC
Compound: PG(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Desacetylvinblastine
SMILES: O[C@]1([C@@]2(N(C=3C(C42[C@]5(N(CC4)CC=C[C@]5([C@H]1O)CC)[H])=CC(=C(OC)C3)[C@]6(C[C@]7(C[C@](O)(CN(C7)CCC8=C6NC=9C8=CC=CC9)CC)[H])C(OC)=O)C)[H])C(OC)=O
Compound: Cyanidin 3-(6-caffeoylglucoside) 5-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6
Compound: PE(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z))
SMILES: P(OC[C@H](O/C=C\CCCCCCCC/C=C\CCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: (7E,7'R,8'R)-e-Viniferin 3',5'-diglucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC(C3C(OC=4C3=C(C=C(O)C4)/C=C/C5=CC=C(O)C=C5)C6=CC=C(O)C=C6)=CC(OC7OC(C(O)C(O)C7O)CO)=C2)CO
Compound: TG(14:0/15:0/o-18:0)
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC
Compound: TG(14:0/15:0/18:1(11Z))
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC)C(=O)CCCCCCCCCCCCCC
Compound: 6'''-O-Sinapoylsaponarin
SMILES: O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)COC(=O)/C=C/C4=CC(OC)=C(O)C(OC)=C4)C=C5OC(=CC(=O)C5=C2O)C6=CC=C(O)C=C6
Compound: Malvidin 3-(6-coumaroylglucoside) 5-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C(OC)=C5)COC(=O)/C=C/C6=CC=C(O)C=C6
Compound: Brassicoside
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C3)C5=CC(OC)=C(O)C=C5)CO)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO
Compound: TG(15:0/16:1(9Z)/o-18:0)
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCC
Compound: TG(14:0/15:0/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: Glabrin C
SMILES: O=C1N2[C@@](CCC2)(C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1C(C)C)CC(C)C)C)CC3=CC=C(O)C=C3)[H]
Compound: PE(24:0/P-18:1(11Z))
SMILES: P(OC[C@H](O/C=C\CCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: TG(14:0/15:0/20:3(5Z,8Z,11Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
Compound: TG(14:1(9Z)/18:1(11Z)/o-18:0)
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCC
Compound: Loquatifolin A
SMILES: O(C1C(OC(OC(CC/C=C(/CCC=C(C)C)\C)(C)C=C)C(O)C1O)COC2OC(C(O)C(O)C2O)C)C3OC(C(OC4OC(C(O)C(O)C4O)C)C(O)C3O)C
Compound: Sesaminol 2-O-triglucoside
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C([C@]3(OC[C@H](OC3)C4=CC=5OCOC5C=C4)[H])=CC=6OCOC6C2)CO[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
Compound: Talinumoside I
SMILES: O([C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@](C5)(C)C(OC)=O)C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O
Compound: 5-phospho-D-ribosylamine
SMILES: NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: TG(15:0/16:0/20:3(8Z,11Z,14Z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
Compound: PGP(18:0/18:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: TG(15:0/20:0/o-18:0)
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC
Compound: Casomorphin
SMILES: O=C(N1C(CCC1)C(=O)NC(C(CC)C)C(O)=O)C(NC(=O)C(NC(=O)C(NC(=O)C2N(CCC2)C(=O)C(N)CC3=CC=C(O)C=C3)CC4=CC=CC=C4)C(C)C)CCC(O)=O
Compound: Lyciumin A
SMILES: O=C(N1C(CCC1)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)NC3N4C=5C(C(=C4)CC(NC(=O)C(NC(=O)CNC(=O)C(NC3=O)C(C)C)CO)C(O)=O)=CC=CC5)C6NC(=O)CC6
Compound: Spinorphin
SMILES: O=C(N1[C@@H](CCC1)C(=O)N[C@@H](CC=2C=3C(NC2)=CC=CC3)C(=O)N[C@@H]([C@H](O)C)C(O)=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)CC4=CC=C(O)C=C4
Compound: 3,3'-Digalloylprocyanidin B2
SMILES: O1[C@@H]([C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@](C=3C=4O[C@@H]([C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)CC4C(O)=CC3O)C6=CC(O)=C(O)C=C6)(C=7C1=CC(O)=CC7O)[H])C8=CC(O)=C(O)C=C8
Compound: alpha-Solamarine
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@@]5(C(=CC4)C[C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)[C@H]6O[C@@H]8O[C@H]([C@H](O)[C@@H](O)[C@H]8O)C)CO)CC5)C)[H])[H])(C2)[H])C)([C@@H]([C@@]19NC[C@H](CC9)C)C)[H])[H]
Compound: Schidigerasaponin F1
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@](CC4)(C[C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)CO)[C@@H](O)C5)[H])C)(CC3)[H])[H])(C2)[H])C)([C@@H]([C@]19OCC(CC9)C)C)[H])[H]
Compound: TG(16:0/18:0/20:0)[iso6]
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC
Compound: L-cysteic acid
SMILES: N[C@@H](CS(O)(=O)=O)C(O)=O
Compound: PC(20:0/24:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: Heterophylliin E
SMILES: O1C2C(OC(=O)C=3C(C=4C(C(OC2)=O)=CC(O)=C(O)C4O)=C(O)C(O)=C(O)C3)C(OC(=O)C5C6=C(OC(=O)C=7C6=C(O)C(O)=C(O)C7)C(=O)C5)C(O)C1OC(=O)C8=CC(O)=C(O)C(O)=C8
Compound: Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin
SMILES: O1[C@@H]([C@@H](O)[C@@](C=2C1=C([C@]3([C@H](O)[C@H](OC=4C3=C(O)C=C(O)C4)C5=CC(O)=C(O)C(O)=C5)[H])C(O)=CC2O)(C=6C=7O[C@@H]([C@@H](O)CC7C(O)=CC6O)C8=CC(O)=C(O)C(O)=C8)[H])C9=CC(O)=C(O)C(O)=C9
Compound: TG(16:0/20:1(11Z)/20:1(11Z))[iso3]
SMILES: O(C(=O)CCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
Compound: Lyciumoside VI
SMILES: O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@](CC/C=C(/CC/C=C(/CC/C=C(\CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@H]([C@H](O)[C@@H](O)[C@H]3O)C)/C)\C)\C)(C)C=C)[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C
Compound: 3-Oxopimelyl-CoA
SMILES: S(CCNC(=O)CCNC(=O)C(O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1OP(O)(O)=O)(O)=O)(O)=O)(C)C)C(=O)CC(=O)CCCC(O)=O
Compound: Durupcoside B
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)C6OC(C(O)C(OC7OC(C(O)C(O)C7O)CO)C6OC8OCC(O)C(O)C8O)C(O)=O
Compound: Saponin D
SMILES: O1C23OC(CC(OC4OC(C(O)C(O)C4O)C)(C3C5C(C6(C(C7(C(CC6)C(C(OC8OC(C(O)C(O)C8OC9OC(C(O)C(O)C9O)C)CO)CC7)(C)C)C)CC5)C)(C2)C1)C)C=C(C)C
Compound: Vinaginsenoside R3
SMILES: O([C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)(CCC=C(C)C)C)[H])(CC3)[H])C)(CC2)C)[H])(CC1)C)[H])(C)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)CO
Compound: PIP(16:0/20:4(5Z,8Z,11Z,14Z))
SMILES: P(O[C@@H]1C(O)[C@H](OP(O)(O)=O)C(O)C(O)C1O)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: deacetylisoipecoside
SMILES: [H][C@@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)NCCc2cc(O)c(O)cc12
Compound: PIP(16:0/20:2(11Z,14Z))
SMILES: P(O[C@@H]1C(O)[C@H](OP(O)(O)=O)C(O)C(O)C1O)(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: TG(15:0/22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: Notoginsenoside H
SMILES: O([C@@H]1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)(C/C=C\C(O)(C)C)C)[H])([C@H](O)C3)[H])C)(C1)C)[H])(CC[C@H](O)C2(C)C)C)[H])[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CO
Compound: Majoroside F1
SMILES: OC1C2C(C3(C(C4(C(CC3)C(C(OC5OC(C(O)C(O)C5OC6OC(C(O)C(O)C6O)CO)CO)CC4)(C)C)C)C1)C)(CCC2C(OC7OC(C(O)C(O)C7O)CO)(CCC(O)C(C)=C)C)C
Compound: TG(18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C[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
Compound: TG(20:0/20:1(11Z)/20:1(11Z))[iso3]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
Compound: TG(24:0/18:2(9Z,12Z)/o-18:0)
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Compound: TG(20:0/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: TG(18:0/22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: TG(18:2(9Z,12Z)/22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: O(C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: N-phosphocreatine
SMILES: CN(CC(O)=O)C(=N)NP(O)(O)=O
Compound: 8-oxo-dATP(4-)
SMILES: NC1=NC=NC2=C1NC(N2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](O)C3)=O
Compound: N(6)-methyl-dATP(4-)
SMILES: N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](O)C3)C
Compound: N(6)-methyl-ATP(4-)
SMILES: N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](O)[C@H]3O)C
Compound: phenylsilane
SMILES: [SiH3]C1=CC=CC=C1
Compound: cobalt(II) bis(acetylacetonate)
SMILES: CC1=[O][Co++]2([O]=C(C)[CH-]1)[O]=C(C)[CH-]C(C)=[O]2
Compound: 2-oxo-ATP(4-)
SMILES: NC1=NC(NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](O)[C@H]3O)=O
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-GlcpNAc-(1->2)-Manp-(1->3)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-GlcpNAc-(1->2)-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: homoserine lactone
SMILES: NC1CCOC1=O
Compound: 4'-demethyldeoxypodophyllotoxin
SMILES: [C@H]1(C2=C(C[C@@]3([C@@]1(C(OC3)=O)[H])[H])C=C4OCOC4=C2)C5=CC(=C(C(=C5)OC)O)OC
Compound: (S)-3-hydroxybutyric acid
SMILES: C[C@H](O)CC(O)=O
Compound: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-GlcNAc-(1->2)-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-GlcNAc-(1->2)-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O[C@@H]%14O[C@H](CO)[C@@H](O[C@@H]%15O[C@H](CO)[C@H](O)[C@H](O)[C@H]%15O)[C@H](O)[C@H]%14NC(C)=O)[C@H]%13O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O[C@@H]%14O[C@H](CO)[C@@H](O[C@@H]%15O[C@H](CO)[C@H](O)[C@H](O)[C@H]%15O)[C@H](O)[C@H]%14NC(C)=O)[C@H]%13O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: D-4-O-Methyl-myo-inositol
SMILES: O(C1[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O)C
Compound: L-fuconic acid
SMILES: C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O
Compound: 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol
SMILES: S(C(C(S)C)C)C(C(O)C)C
Compound: Alanyl-Methionine
SMILES: S(CCC(NC(=O)C(N)C)C(O)=O)C
Compound: 3',4',5'-Trimethoxycinnamyl alcohol acetate
SMILES: O(C1=C(OC)C=C(C=C1OC)/C=C\COC(=O)C)C
Compound: Tocopheronic acid
SMILES: OC(CCC1=C(C(=O)C(=C(C1=O)C)C)C)(CCC(O)=O)C
Compound: (+)-Zeylenol
SMILES: OC1(C(O)C(OC(=O)C2=CC=CC=C2)C=CC1O)COC(=O)C3=CC=CC=C3
Compound: N1-Acetyl-tabtoxinine-beta-lactam
SMILES: O[C@@]1(CC[C@H](NC(=O)C)C(O)=O)CNC1=O
Compound: 6'-Oxo-G418
SMILES: O([C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)C(=O)C)[C@@H](N)C[C@H]1N)[C@H]3OC[C@](O)([C@H](NC)[C@H]3O)C
Compound: Glucoselysine-6-phosphate
SMILES: P(OC[C@H]1O[C@@H](O)[C@H](NCCCC[C@H](N)C(O)=O)[C@@H](O)[C@@H]1O)(O)(O)=O
Compound: PF-00835231
SMILES: [H][C@@]1(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C2=CC3=C(N2)C=CC=C3OC)C(=O)CO)CCNC1=O
Compound: beta-D-GlcpA3S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)C(O)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-D-Glcp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: ethylzingerone
SMILES: CCOC1=CC(CCC(C)=O)=CC=C1O
Compound: fluorescein (acid form)
SMILES: OC(=O)C1=CC=CC=C1C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2
Compound: (2S)-2-amino-2'-deoxyadenylo-succinate(4-)
SMILES: N1(C2=C(C(N[C@@H](CC([O-])=O)C([O-])=O)=NC(=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])([O-])=O)[C@H](C3)O
Compound: beta-acoradiene
SMILES: C[C@@H]1CC[C@@H](C(C)=C)[C@@]11CCC(C)=CC1
Compound: alpha-acoradiene
SMILES: C[C@@H]1CC[C@@H](C(C)=C)[C@]11CCC(C)=CC1
Compound: 2-amino-2'-deoxyadenosine 5'-monophosphate(2-)
SMILES: N1(C2=C(C(N)=NC(=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])([O-])=O)[C@H](C3)O
Compound: 2-amino-2'-deoxyadenosine 5'-diphosphate(3-)
SMILES: NC1=NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)([O-])[O-])[O-])[C@@H](O)C3)N
Compound: 2-aminophenoxazin-3-one
SMILES: Nc1cc2nc3ccccc3oc2cc1=O
Compound: lycosantalene
SMILES: CC(C)=CCC\C(C)=C/CCC1(C)C2CC3C(C2)C13C
Compound: 2-amino-2'-deoxyadenosine 5'-triphosphate(4-)
SMILES: NC1=NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](O)C3)N
Compound: 1(10),5-germacradien-4-ol
SMILES: CC(C)[C@@H]1CC\C(C)=C\CCC(C)(O)\C=C\1
Compound: beta-elemol
SMILES: O(C([C@]1(C([C@@]([C@](C(C1([H])[H])([H])[H])(C([H])([H])[H])C(=C([H])[H])[H])(C(C([H])([H])[H])=C([H])[H])[H])([H])[H])[H])(C([H])([H])[H])C([H])([H])[H])[H]
Compound: bicycloelemene
SMILES: [H][C@@]12CC[C@@](C)(C=C)[C@@H](C(C)=C)[C@]1([H])C2(C)C
Compound: longiborneol
SMILES: O([C@@]1(C2(C3(C(C1(C(C(C(C3([H])[H])([H])[H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[H])(C(C2([H])[H])([H])[H])[H])C([H])([H])[H])C([H])([H])[H])[H])[H]
Compound: (+)-thalianatriene
SMILES: [H][C@@]12C[C@]3([H])\C(C)=C\CC\C(C)=C\CCC(=C)[C@@]3([H])C[C@@]1(C)CC[C@@H]2C(C)C
Compound: (-)-retigeranin B
SMILES: [H][C@@]1(CC[C@]2(C)C[C@@]3([H])C(C[C@@]12[H])=C(C)[C@@]12CC[C@@H](C)[C@]1([H])CC[C@@]32C)C(C)C
Compound: astellifadiene
SMILES: [H][C@@]12[C@H](CC[C@@]1(C)CC[C@]1(C)C[C@]3([H])C[C@@](C)(CC[C@@H]3C)C\C=C2/1)C(C)=C
Compound: 4,21-dehydrogeissoschizine
SMILES: [H][C@@]1(C[C@@]2([H])c3[nH]c4ccccc4c3CC[N+]2=C\C1=C\C)C(=C\O)\C(=O)OC
Compound: bictegravir
SMILES: [H][C@@]12CC[C@@]([H])(C1)N1C(=O)C3=C(O)C(=O)C(=CN3C[C@@]1([H])O2)C(=O)NCC1=C(F)C=C(F)C=C1F
Compound: cabotegravir
SMILES: [H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N1[C@@H](C)CO2
Compound: 9-cis-retinoyl-beta-D-glucuronide
SMILES: C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: 3-methylfuran
SMILES: CC1=COC=C1
Compound: cabotegravir(1-)
SMILES: [H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C([O-])=C3C(=O)N1[C@@H](C)CO2
Compound: cabotegravir sodium
SMILES: [Na+].[H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C([O-])=C3C(=O)N1[C@@H](C)CO2
Compound: L-phenylalanine
SMILES: N[C@@H](Cc1ccccc1)C(O)=O
Compound: Isocitric acid, DL-
SMILES: [Na+].[Na+].[Na+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O
Compound: Proline_13C5
SMILES: O[13C](=O)[13C@H]1N[13CH2][13CH2][13CH2]1
Compound: Succinate_d4
SMILES: [O-]C(=O)C(C(C([O-])=O)([2H])[2H])([2H])[2H]
Compound: Putrescine_d4
SMILES: N(C(CCCN)([H])[H])([H])[H]
Compound: Sucrose_13C12
SMILES: O1[13C@@](O[13C@H]2O[13C@@H]([13C@@H](O)[13C@H](O)[13C@H]2O)[13CH2]O)([13C@@H](O)[13C@H](O)[13C@H]1[13CH2]O)[13CH2]O
Compound: Cholesterol_d7
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C([2H])([2H])[2H])(C([2H])([2H])[2H])[2H])C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: bictegravir(1-)
SMILES: [H][C@@]12CC[C@@]([H])(C1)N1C(=O)C3=C([O-])C(=O)C(=CN3C[C@@]1([H])O2)C(=O)NCC1=C(F)C=C(F)C=C1F
Compound: bictegravir sodium
SMILES: [Na+].[H][C@@]12CC[C@@]([H])(C1)N1C(=O)C3=C([O-])C(=O)C(=CN3C[C@@]1([H])O2)C(=O)NCC1=C(F)C=C(F)C=C1F
Compound: phytosulfokine(2-)
SMILES: C([C@H](CCC(=O)N)NC([C@H]([C@@H](C)O)NC([C@H](CC1=CC=C(C=C1)OS(=O)(=O)[O-])NC([C@H]([C@H](CC)C)NC([C@H](CC2=CC=C(C=C2)OS(=O)(=O)[O-])[NH3+])=O)=O)=O)=O)(=O)[O-]
Compound: (3S,6S)-9,10-seco-5(10),6,7-cholestatrien-3-ol
SMILES: [C@@](=C1CCC[C@]2([C@]1(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C)=C(C=3C[C@H](CCC3C)O)[H]
Compound: (3S,6R)-9,10-seco-5(10),6,7-cholestatrien-3-ol
SMILES: [C@](=C1CCC[C@]2([C@]1(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C)=C(C=3C[C@H](CCC3C)O)[H]
Compound: 5alpha-cholest-22E-en-3beta-ol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/CC(C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: 4alpha-methyl-5alpha-cholestan-3beta-ol
SMILES: O[C@@H]1[C@H]([C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H])C
Compound: 4alpha-methyl-5beta-cholestan-3beta-ol
SMILES: O[C@@H]1[C@H]([C@@]2([C@@](C3C(C4[C@@]([C@H](CC4)C(CCCC(C)C)C)(CC3)C)CC2)(CC1)C)[H])C
Compound: cholesta-4,6,8(14)-trien-3beta-ol
SMILES: O[C@H]1CC[C@@]2(C3CC[C@@]4([C@](CCC4=C3C=CC2=C1)([C@@H](CCCC(C)C)C)[H])C)C
Compound: 3beta-hydroxycholest-4-ene-6alpha-hydroperoxide
SMILES: O(O)[C@H]1C[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CC[C@@]2([C@@]4(C1=C[C@@H](O)CC4)C)[H])C)[H])[H]
Compound: 3beta-hydroxycholest-4-ene-6beta-hydroperoxide
SMILES: O(O)[C@@H]1C[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CC[C@@]2([C@@]4(C1=C[C@@H](O)CC4)C)[H])C)[H])[H]
Compound: 23-methylene-cholest-5-en-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](C(CCC(C)C)=C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: (22,23-dinor)-24-vinyl-cholest-5-en-3beta,24-diol
SMILES: OC([C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(CC1)[H])C)[H])C)(C(C)C)C=C
Compound: (20,23-cyclo)-cholest-5-en-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@@](C5(C(C5)CC(C)C)C)(CC4)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 24-oxocholest-5-en-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(=O)C(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 24-oxocholest-25-en-3beta-ol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(=O)C(C)=C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: 27-nor-23,26,26-trimethyl-cholest-5-en-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC(CCC(C)C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 20S-Hydroxy-5-alpha-cholestane-3,16-dione
SMILES: O[C@]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC(=O)CC4)[H])C)(CC2)[H])[H])(CC1=O)[H])C)[H])(CCCC(C)C)C
Compound: 16beta,20S-dihydroxy-5-alpha-cholestan-3-one
SMILES: O[C@@H]1[C@@]([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC(=O)CC4)[H])C)(CC2)[H])[H])(C1)[H])C)([C@@](O)(CCCC(C)C)C)[H]
Compound: 20S-Hydroxycholest-4-en-3,16-dione
SMILES: O[C@]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(CC2)[H])[H])(CC1=O)[H])C)[H])(CCCC(C)C)C
Compound: (24S)-26-nor-5alpha-cholest-22E-en-3beta-ol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/[C@H](CC)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: 14alpha-methyl-5alpha-cholest-9(11)-en-3beta-ol
SMILES: O[C@@H]1C[C@]2([C@@](C=3[C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)C)(CC2)[H])(CC1)C)[H]
Compound: 5beta-cholest-22E-en-3beta-ol
SMILES: O[C@@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/CC(C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: Cholesta-4,6-dien-3beta-ol
SMILES: O[C@H]1CC[C@@]2([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(C=CC2=C1)[H])[H])C
Compound: cholesta-5,7-dien-3beta,4beta-diol
SMILES: O[C@@H]1C=2[C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])=CC2)[H])(CC[C@@H]1O)C
Compound: cholesta-5,7-dien-3beta,4alpha-diol
SMILES: O[C@H]1C=2[C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])=CC2)[H])(CC[C@@H]1O)C
Compound: 7alpha-hydroperoxy-cholesta-5,8-dien-3beta-ol
SMILES: O(O)[C@H]1C=2[C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CCC2[C@@]4(C(=C1)C[C@@H](O)CC4)C)C)[H]
Compound: 22-oxo-cholest-5-en-3beta-ol
SMILES: O[C@@H]1CC=2[C@@](C3C(C4[C@@]([C@](CC4)([C@H](C)C(=O)CCC(C)C)[H])(CC3)C)CC2)(CC1)C
Compound: 5alpha-ergostan-3beta-ol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@@H](C(C)C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: 4alpha,14alpha-dimethyl-24-methylene-cholest-7,9(11)-dien-3beta-ol
SMILES: O[C@@H]1[C@H]([C@]2([C@@](C=3C([C@]4([C@@]([C@](CC4)([C@@H](CCC(C(C)C)=C)C)[H])(CC3)C)C)=CC2)(CC1)C)[H])C
Compound: 4-methylene-L-glutamate(2-)
SMILES: N[C@@H](CC(=C)C([O-])=O)C([O-])=O
Compound: 24-methylcholesta-5,23E-dien-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](C/C=C(/C(C)C)\C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 24-methylcholesta-5,24-dien-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(=C(C)C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: campesta-7,22E-dien-3beta-ol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/[C@H](C(C)C)C)[H])(CC3)C)[H])=CC2)[H])(CC1)C)[H]
Compound: campest-7-en-3beta-ol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CC[C@H](C(C)C)C)C)[H])(CC3)C)[H])=CC2)[H])(CC1)C)[H]
Compound: 27-Nor-4alpha-methyl-5alpha-ergosta-8(14),22-dien-3beta-ol
SMILES: O[C@@H]1[C@H]([C@]2([C@@](C3C(=C4[C@@]([C@H](CC4)C(C)/C=C/C(CC)C)(CC3)C)CC2)(CC1)C)[H])C
Compound: 4alpha,23,24-Trimethyl-5alpha-cholest-17(20)-en-3beta-ol
SMILES: O[C@@H]1[C@H]([C@]2([C@@](C3C(C4[C@](CC3)(/C(/CC4)=C(/CC(C(C(C)C)C)C)\C)C)CC2)(CC1)C)[H])C
Compound: 23,24-Dimethylcholest-22-en-3beta-ol
SMILES: O[C@@H]1CC2[C@@](C3C(C4[C@@]([C@H](CC4)C(C)/C=C(/C(C(C)C)C)\C)(CC3)C)CC2)(CC1)C
Compound: 23S,24R-Dimethylcholestan-3beta-ol
SMILES: O[C@@H]1CC2[C@@](C3C(C4[C@@]([C@H](CC4)C(C[C@@H]([C@@H](C(C)C)C)C)C)(CC3)C)CC2)(CC1)C
Compound: 4 alpha,23,24R-trimethyl-5 alpha-cholest-22-en-3beta-ol
SMILES: O[C@@H]1[C@H]([C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@H](CC4)C(C)/C=C(/[C@@H](C(C)C)C)\C)(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H])C
Compound: 5alpha-ergosta-5,22Z-dien-3beta-ol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@H](C)/C=C\[C@@H](C(C)C)C)[H])(CC3)C)[H])=CC2)[H])(CC1)C)[H]
Compound: 4'-demethylpodophyllotoxin
SMILES: [H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O
Compound: tetrachloroethene
SMILES: ClC(Cl)=C(Cl)Cl
Compound: (25S)-24R,26-dimethylcholest-5-en-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@H]([C@H](CC)C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 24-methylene,26,27-dimethylcholest-5-en-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(C(CC)CC)=C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 24-methylene-25,26-dimethylcholest-5-en-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(C(CC)(C)C)=C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 24,24,26,27-tetramethylcholesta-5,25E-dien-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(/C(/CC)=C/C)(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 24,24,26,27-tetramethylcholesta-5,25Z-dien-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(/C(/CC)=C\C)(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 24,24,26-trimethylcholest-5,25(27)-dien-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(C)(C)C(CC)=C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 23-ethyl-24-methyl-27-norcholesta-5,25-dien-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC(C(C)C=C)CC)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 4alpha,23R,24R-trimethyl-5alpha-cholest-17E(20)-en-3beta-ol
SMILES: O[C@@H]1[C@H]([C@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)(/C(/CC4)=C(/C[C@H]([C@@H](C(C)C)C)C)\C)C)[H])(CC2)[H])[H])(CC1)C)[H])C
Compound: 27-nor-(24S)-methylcholest-5,22E-dien-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/[C@H](CC)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 23,24,26-trimethylcholest-5,24(28)-dien-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC(C(C(CC)C)=C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 23-ethyl-24,26-dimethylcholest-5,24(28)-dien-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC(CC)C(C(CC)C)=C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 23R,24R-dimethylcholest-5,17(20)-dien-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@](CC3)(/C(/CC4)=C(/C[C@H]([C@@H](C(C)C)C)C)\C)C)[H])(CC2)[H])[H])(CC1)C
Compound: 2-(5-butylthiophen-2-yl)-2,5-dihydropyrazolo[4,3-c]quinolin-3-one
SMILES: CCCCc1ccc(s1)-n1nc2c3ccccc3[nH]cc2c1=O
Compound: 24-methylene-cholest-5-en-3beta,19-diol
SMILES: OC[C@@]12[C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(C(C)C)=C)C)[H])(CC3)C)[H])(CC=C1C[C@@H](O)CC2)[H])[H]
Compound: 5alpha,8alpha-epidioxy-24-methyl-27-nor-cholest-6,22Z-dien-3beta-ol
SMILES: O1O[C@]23[C@@]([C@@]4([C@@]1([C@]5([C@@]([C@](CC5)([C@H](C)/C=C\C(CC)C)[H])(CC4)C)[H])C=C2)[H])(CC[C@H](O)C3)C
Compound: 24Z-ethylidene-cholest-5-en-3-ol
SMILES: OC1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC/C(/C(C)C)=C/C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: poriferast-7-en-3beta-ol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CC[C@@H](C(C)C)CC)C)[H])(CC3)C)[H])=CC2)[H])(CC1)C)[H]
Compound: poriferastan-3beta-ol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@@H](C(C)C)CC)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: poriferast-8(14)-en-3beta-ol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3(C(=C4[C@@]([C@](CC4)([C@@H](CC[C@@H](C(C)C)CC)C)[H])(CC3)C)CC2)[H])(CC1)C)[H]
Compound: stigmast-25-en-3beta-ol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@@H](CC)C(C)=C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: pentadecanal
SMILES: [H]C(=O)CCCCCCCCCCCCCC
Compound: stigmasta-7,25-dien-3beta-ol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CC[C@@H](CC)C(C)=C)C)[H])(CC3)C)[H])=CC2)[H])(CC1)C)[H]
Compound: 14alpha-methyl-poriferast-9(11)-en-3beta-ol
SMILES: O[C@@H]1C[C@]2([C@@](C=3[C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@@H](C(C)C)CC)C)[H])(CC3)C)C)(CC2)[H])(CC1)C)[H]
Compound: Poriferasta-7,22E-dien-3beta-ol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/[C@@H](C(C)C)CC)[H])(CC3)C)[H])=CC2)[H])(CC1)C)[H]
Compound: poriferast-8-en-3beta-ol
SMILES: O[C@@H]1C[C@]2([C@@](C3=C([C@]4([C@@]([C@](CC4)([C@@H](CC[C@@H](C(C)C)CC)C)[H])(CC3)C)[H])CC2)(CC1)C)[H]
Compound: 4alpha-Methyl-24-ethyl-cholest-8(14)-en-3beta-ol
SMILES: O[C@@H]1[C@H](C2[C@@](C3C(=C4[C@@]([C@H](CC4)C(CCC(C(C)C)CC)C)(CC3)C)CC2)(CC1)C)C
Compound: 24-ethyl-26-norcholesta-5,22E,25-trien-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/C(CC)C=C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 26-methylstigmasta-5,25(27)-dien-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@@H](CC)C(CC)=C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 24E-ethylidene-25-methylcholest-5-en-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CC/C(/C(C)(C)C)=C\C)C)[H])(CC3)C)[H])CC2)[H])(CC1)C
Compound: 24S,28S-epoxystigmast-5-en-3beta-ol
SMILES: O1[C@](CC[C@H]([C@@]2([C@@]3([C@]([C@]4([C@@]([C@@]5(C(=CC4)C[C@@H](O)CC5)C)(CC3)[H])[H])(CC2)[H])C)[H])C)([C@@H]1C)C(C)C
Compound: 5alpha,8alpha-epidioxy-stigmasta-6,9(11),22E-trien-3beta-ol
SMILES: O1O[C@]23[C@@](C=4[C@@]1([C@]5([C@@]([C@](CC5)([C@H](C)/C=C/[C@H](C(C)C)CC)[H])(CC4)C)[H])C=C2)(CC[C@H](O)C3)C
Compound: morphine
SMILES: [H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45
Compound: 3-oxo-24R-hydroxy-poriferast-1,4,6,26-tetraen-18-oic acid
SMILES: OC(=O)[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(C=C3)=CC(=O)C=C4)C)[H])[H])(CC[C@@]2([C@@H](CC[C@](O)(CC)C(C)=C)C)[H])[H]
Compound: 24Z-ethylidene-cholest-5-en-3beta,22S-diol
SMILES: O[C@H]([C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(CC1)[H])C)[H])C)C/C(/C(C)C)=C/C
Compound: 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-5-ol
SMILES: OC1CC2C(C3C(=C4C(C(CC4)C(CCC(C(C)C)CC)C)(CC3)C)CC2)(CC1)C
Compound: 14-(5-ethyl-6-methylhept-6-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol
SMILES: OC1CC2C(C3C(C4C(C(CC4)C(CCC(CC)C(C)=C)C)(CC3)C)=CC2)(CC1)C
Compound: 14-(5-ethyl-6-methylheptan-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol
SMILES: OC1C(C2C(C3C(C4C(C(CC4)C(CCC(C(C)C)CC)C)(CC3)C)=CC2)(CC1)C)C
Compound: 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol
SMILES: OC1CC2C(C3C(C4C(C(CC4)C(C)/C=C/C(C(C)C)CC)(CC3)C)=CC2)(CC1)C
Compound: (8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: OC1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@@H](C(C)C)CC)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol
SMILES: OC1C2C3C(C(CC3)C(CCC(C(C)C)CC)C)(CCC2C4(C(=C1)CC(O)CC4)C)C
Compound: 17-[(Z)-4-isopropyl-1-methyl-hex-4-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: OC1CC2C(C3C(C4C(C(CC4)C(CC/C(/C(C)C)=C/C)C)(CC3)C)CC2)(CC1)C
Compound: 24-isopropyl-cholest-5-en-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(C(C)C)C(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: piperitenone
SMILES: CC1=CC(=O)C(CC1)=C(C)C
Compound: 24-ethyl-24-methyl-cholest-5-en-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(C(C)C)(CC)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 23-Methylcholesta-5,22E-dien-3beta-ol
SMILES: O[C@@H]1CC=2[C@@](C3C(C4[C@@]([C@H](CC4)C(C)/C=C(/CC(C)C)\C)(CC3)C)CC2)(CC1)C
Compound: 22S,23S-methylenecholest-5-en-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@@]([C@@H]([C@@]5([C@H](C5)CC(C)C)[H])C)(CC4)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: (22R,23R)-methylene-cholest-5-en-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@@]([C@@H]([C@]5([C@@H](C5)CC(C)C)[H])C)(CC4)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: 23-demethyl-4alpha-methyl-5alpha-gorgostan-3beta-ol
SMILES: O[C@@H]1[C@H]([C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]([C@@H]([C@@]5([C@](C5)([C@@H](C(C)C)C)[H])[H])C)(CC4)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H])C
Compound: 9beta,19-cyclolanost-24-en-3beta-ol
SMILES: O[C@@H]1C([C@]2([C@@]3([C@@]4(C3)[C@]([C@]5([C@](CC4)([C@H](CC5)C(CCC=C(C)C)C)C)C)(CC2)[H])CC1)[H])(C)C
Compound: (25R)-24R,26R-dimethyl-26,27-cyclo-cholest-5-en-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@H]([C@]5([C@@H](C5)C)[H])C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: (25S)-24S,26-cyclocholest-5-en-3beta-ol
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@@H]5[C@H](C5)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C
Compound: (25R)-24R,26R-dimethyl-26,27-cyclo-5alpha-cholestan-3beta-ol
SMILES: O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@H]([C@]5([C@@H](C5)C)[H])C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: 3beta,11beta-dihydroxy-androstan-17-one
SMILES: O[C@@H]1[C@@]2([C@@]3([C@@](CC[C@]2([C@]4([C@](C1)(C(=O)CC4)C)[H])[H])(C[C@@H](O)CC3)[H])C)[H]
Compound: 2-dehydro-3-deoxy-D-glucaric acid
SMILES: O[C@@H](CC(=O)C(O)=O)[C@H](O)C(O)=O
Compound: 11-Hydroxyandrosterone
SMILES: O[C@H]1[C@@]2([C@@]3([C@@](CC[C@]2([C@]4([C@](C1)(C(=O)CC4)C)[H])[H])(C[C@H](O)CC3)[H])C)[H]
Compound: 5-Androstene-3b,16a,17a-triol
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(C[C@H]1O)[H])C
Compound: 4-Hydroxytestosterone
SMILES: O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=C(O)C(=O)CC4)C)(CC2)[H])[H])(CC1)[H])C
Compound: 9,17beta-hydroxy-androsta-1,4-dien-3-one
SMILES: O[C@@]12[C@]([C@]3([C@](CC1)([C@@H](O)CC3)C)[H])(CCC=4[C@]2(C)C=CC(=O)C4)[H]
Compound: (5Z,7E)-(1S,3R)-1,3,21-trihydroxy-9,10-seco-5,7,10(19)-pregnatrien-20-one
SMILES: O=C([C@@H]1[C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)CO
Compound: (5Z,7E)-(1S,3R)-23,24-dinor-9,10-seco-5,7,10(19)-cholatriene-1,3-diol
SMILES: O[C@@H]1C\C(=C\C=C/2\[C@]3([C@@]([C@H](CC3)C(C)C)(CCC2)C)[H])\C([C@@H](O)C1)=C
Compound: (5Z,7E)-(3S)-23,24-dinor-9,10-seco-5,7,10(19)-cholatrien-3,22-diol
SMILES: OC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)[H])C)[H])C
Compound: (5Z,7E)-(3S,22R)- 24-nor-9,10-seco-5,7,10(19)-cholatriene-3,22-diol
SMILES: O[C@@H]([C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)[H])C)[H])C)C
Compound: (5Z,7E)-(3S,22S)- 24-nor-9,10-seco-5,7,10(19)-cholatriene-3,22-diol
SMILES: O[C@H]([C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)[H])C)[H])C)C
Compound: (5E,7E)-(3S,22R)- 24-nor-9,10-seco-5,7,10(19)-cholatriene-3,22-diol
SMILES: O[C@@H]([C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C/3\C[C@@H](O)CCC3=C)[H])C)[H])C)C
Compound: maltose
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (5Z,7E)-(1S,3R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol
SMILES: O([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)[H])C)CCC(C)C
Compound: (5Z,7E)-(3S)-23,23-difluoro-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol
SMILES: FC(F)(C[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)[H])C)[H])C)CC(O)(C)C
Compound: (5E,7E)-(3S)-6-fluoro-9,10-seco-5,7,10(19)-cholestatrien-3-ol
SMILES: F\C(\C=C/1\[C@]2([C@@]([C@](CC2)([C@@H](CCCC(C)C)C)[H])(CCC1)C)[H])=C\3/C[C@@H](O)CCC3=C
Compound: (5Z,7E)-(3S)-22-fluoro-9,10-seco-5,7,10(19)-cholestatrien-3-ol
SMILES: FC([C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)[H])C)[H])C)CCC(C)C
Compound: (3S,6R,9R)-9(10-6)abeo-5(10),7-cholestadien-3-ol
SMILES: O[C@@H]1CC([C@]2([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])=C2)[H])[H])=C(CC1)C
Compound: (7E)-(3S,6S)-6,19-cyclo-9,10-seco-5(10),7-cholestadien-3-ol
SMILES: O[C@@H]1CC=2[C@H](\C=C/3\[C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CCC3)C)[H])CC2CC1
Compound: (7E)-(3S,6R)-6-hydroperoxy-9,10-seco-4,7,10(19)-cholestatrien-3-ol
SMILES: O(O)[C@H](\C=C/1\[C@]2([C@@]([C@](CC2)([C@@H](CCCC(C)C)C)[H])(CCC1)C)[H])C=3C(CC[C@H](O)C3)=C
Compound: (7E)-(3S,6S)-6-hydroperoxy-9,10-seco-4,7,10(19)-cholestatrien-3-ol
SMILES: O(O)[C@@H](\C=C/1\[C@]2([C@@]([C@](CC2)([C@@H](CCCC(C)C)C)[H])(CCC1)C)[H])C=3C(CC[C@H](O)C3)=C
Compound: (5Z,7E,10E)-(3S)-19-methyl-9,10-seco-5,7,10(19)-cholestatrien-3-ol
SMILES: O[C@@H]1C\C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CCC2)C)[H])\C(\CC1)=C\C
Compound: (5E,7E,10E)-(3S)-19-methyl-9,10-seco-5,7,10(19)-cholestatrien-3-ol
SMILES: O[C@@H]1C/C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CCC2)C)[H])/C(/CC1)=C/C
Compound: dTDP-6-deoxy-L-talose
SMILES: C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O
Compound: (5Z,7E)-(3S)-25-fluoro-9,10-seco-5,7,10(19)-cholestatrien-3-ol
SMILES: FC(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)[H])C)[H])C)(C)C
Compound: Campesta-5,7-dien-3beta-ol
SMILES: O[C@@H]1CC=2[C@@](C3C([C@]4([C@@]([C@](CC4)([C@@H](CC[C@H](C(C)C)C)C)[H])(CC3)C)[H])=CC2)(CC1)C
Compound: 5H-furo[3,2-g]chromen-5-one
SMILES: O=C1C=COC2=C1C=C1C=COC1=C2
Compound: PF-07304814
SMILES: [H][C@@]1(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C2=CC3=C(N2)C=CC=C3OC)C(=O)COP(O)(O)=O)CCNC1=O
Compound: copanlisib
SMILES: COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21
Compound: fenoxasulfone
SMILES: CCOC1=CC(Cl)=C(CS(=O)(=O)C2=NOC(C)(C)C2)C=C1Cl
Compound: 2-oxohexanoic acid
SMILES: CCCCC(=O)C(O)=O
Compound: copanlisib dihydrochloride
SMILES: Cl.Cl.COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21
Compound: aceneuramic acid
SMILES: CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO
Compound: aceneuramate
SMILES: CC(=O)N[C@H]([C@@H](O)CC(=O)C([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CO
Compound: ferrostatin-1
SMILES: CCOC(=O)C1=CC(N)=C(NC2CCCCC2)C=C1