MonarchInit/C3PO huggingface dataset:
Compound: 4-(5-methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine
SMILES: C=1(C(C2=NC(N)=NC=C2)=C(C)ON1)C3=CC=CC=C3
Compound: 4-phenylpyrimidine
SMILES: C1=NC=CC(=N1)C2=CC=CC=C2
Compound: vatalanib succinate
SMILES: C(CC(O)=O)C(O)=O.N1=NC(=C2C(=C1CC=3C=CN=CC3)C=CC=C2)NC4=CC=C(C=C4)Cl
Compound: SGX-523
SMILES: C=1C=2N(N=C(C1)C=3C=NN(C)C3)C(SC4=CC=C5C(=C4)C=CC=N5)=NN2
Compound: 5-(5-chloro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
SMILES: C12=C(C(Cl)=CN1)C(=NC=N2)N3CC4=C(CC3)NC=N4
Compound: AMG-208
SMILES: N1=C(C2=CC=CC=C2)C=CC3=NN=C(COC4=C5C(C=C(C=C5)OC)=NC=C4)N13
Compound: 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide
SMILES: C1=C(C(=CC=N1)N2CCNCC2)NC(C3=CSC(=N3)N4C(C5=C(C4)C=CC(=C5)OC)=O)=O
Compound: leupeptin hemisulfate
SMILES: C([C@@H](NC([C@@H](NC([C@@H](NC(C)=O)CC(C)C)=O)CC(C)C)=O)CCCNC(=N)N)(=O)[H].C([C@@H](NC([C@@H](NC([C@@H](NC(C)=O)CC(C)C)=O)CC(C)C)=O)CCCNC(=N)N)(=O)[H].OS(O)(=O)=O
Compound: Scutianine F
SMILES: CN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1[C@@H](Oc2ccc(cc2)\C=C/NC(=O)[C@H](Cc2ccccc2)NC1=O)C(C)C
Compound: omega-conotoxin GVIA
SMILES: N1[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC=2C=CC(=CC2)O)C(=O)N)=O)CSSC[C@H]3C(N[C@@H]4C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N5[C@@H](C[C@@H](O)C5)C1=O)=O)CC(N)=O)=O)CSSC[C@@H](C(N[C@H](C(N6[C@@H](C[C@@H](O)C6)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N3)=O)CC(=O)N)=O)CC7=CC=C(C=C7)O)=O)CO)=O)[C@H](O)C)=O)=O)CO)=O)NC([C@@H](NC([C@@H](NC(CNC([C@@H]8C[C@@H](O)CN8C([C@@H](NC([C@@H](NC([C@H](CSSC4)N)=O)CCCCN)=O)CO)=O)=O)=O)CO)=O)CO)=O)=O)CO)=O)CCCNC(N)=N)=O)=O)=O)CCCNC(N)=N)=O)CCCCN)=O)[C@H](O)C)=O)CC9=CC=C(C=C9)O
Compound: 5-hydroperoxy-15-HETE(1-)
SMILES: C(CCC)CC(/C=C/C=C\C/C=C\C=C\C(CCCC([O-])=O)OO)O
Compound: 5(S)-HETE(1-)
SMILES: C(\C=C/C=C/[C@H](CCCC(=O)[O-])O)/C=C\C/C=C\CCCCC
Compound: perfluorododecanoic acid
SMILES: OC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)=O
Compound: L-adenosylselenomethionine
SMILES: C[Se+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: GSK690693
SMILES: C=1(C(N)=NON1)C2=NC3=C(C#CC(O)(C)C)N=CC(=C3N2CC)OC[C@@H]4CNCCC4
Compound: 4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide
SMILES: C=12CCC=3C=C(C=C(C3C(C1N=CC(=C2)Br)C4CCN(CC4)C(=O)CC5CCN(CC5)C(N)=O)Br)Cl
Compound: torkinib
SMILES: N1=CN=C2N(N=C(C=3NC4=C(C3)C=C(C=C4)O)C2=C1N)C(C)C
Compound: Se-methylselenocysteine
SMILES: C[Se]CC(N)C(O)=O
Compound: 12(S)-HETE(1-)
SMILES: C(=C\[C@H](C/C=C\CCCCC)O)/C=C\C/C=C\CCCC(=O)[O-]
Compound: SB-239063
SMILES: C=1(N(C=NC1C=2C=CC(=CC2)F)[C@H]3CC[C@@H](CC3)O)C4=NC(OC)=NC=C4
Compound: torin 2
SMILES: C1=C(C2=CC=C3C(=C2)C4=C(C=CC(N4C5=CC(=CC=C5)C(F)(F)F)=O)C=N3)C=NC(=C1)N
Compound: talmapimod
SMILES: CN(C)C(C(=O)C=1C=2C=C(C(=CC2N(C1)C)Cl)C(=O)N3[C@H](C)CN([C@H](C3)C)CC4=CC=C(F)C=C4)=O
Compound: pamapimod
SMILES: C1=C(F)C=CC(=C1F)OC2=CC3=CN=C(N=C3N(C)C2=O)NC(CCO)CCO
Compound: IC-87114
SMILES: N1(C(C=2C(=CC=CC2C)N=C1CN3C4=C(C(N)=NC=N4)N=C3)=O)C5=C(C)C=CC=C5
Compound: BIIB021
SMILES: N1=C(N)N=C2C(=C1Cl)N=CN2CC=3N=CC(C)=C(OC)C3C
Compound: metformin(1+)
SMILES: NC(=N)NC(=N)N(C)C.[H+]
Compound: U-73122
SMILES: C1=C2C(CC[C@]3([C@@]4(CC[C@@]([C@]4(CC[C@@]32[H])C)(NCCCCCCN5C(C=CC5=O)=O)[H])[H])[H])=CC(=C1)OC
Compound: U0126.EtOH
SMILES: C=1(C=CC=CC1N)S/C(=C(/C(/C#N)=C(/SC=2C(=CC=CC2)N)\N)\C#N)/N.CCO
Compound: U0126
SMILES: C=1(C=CC=CC1N)S/C(=C(/C(/C#N)=C(/SC=2C(=CC=CC2)N)\N)\C#N)/N
Compound: 12(S)-HHTrE(1-)
SMILES: C(CC/C=C\C/C=C/C=C/[C@H](CCCCC)O)C(=O)[O-]
Compound: anthra[1,9-cd]pyrazol-6(2H)-one
SMILES: O=C1C2=CC=CC3=C2C(=NN3)C2=C1C=CC=C2
Compound: thromboxane B2(1-)
SMILES: C1[C@@H]([C@@H]([C@H](OC1O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-])O
Compound: 11-oxo-ETE(1-)
SMILES: C(CCC/C=C\C/C=C\CC(/C=C/C=C\CCCCC)=O)(=O)[O-]
Compound: strychnine hydrochloride
SMILES: C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H].Cl
Compound: strychnine(1+)
SMILES: C1[C@@]2([NH+]3CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]
Compound: potassium 2-(4-carboxylatophenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide
SMILES: [O]N1C(C([N+](=C1C=2C=CC(=CC2)C(=O)[O-])[O-])(C)C)(C)C.[K+]
Compound: carboxy-PTIO
SMILES: [O]N1C(C([N+](=C1C=2C=CC(=CC2)C(=O)O)[O-])(C)C)(C)C
Compound: gamendazole
SMILES: N=1N(C2=C(C1\C=C\C(O)=O)C=CC(=C2)C(F)(F)F)CC3=CC=C(C=C3Cl)Cl
Compound: carboxylato-PTIO
SMILES: [O]N1C(C([N+](=C1C=2C=CC(=CC2)C(=O)[O-])[O-])(C)C)(C)C
Compound: SB 203580
SMILES: S(C=1C=CC(C2=NC(C=3C=CN=CC3)=C(N2)C4=CC=C(C=C4)F)=CC1)(C)=O
Compound: Ro 41-5253
SMILES: S1(=O)(=O)C2=C(C(CC1)(C)C)C=C(\C(=C\C3=CC=C(C(=O)O)C=C3)\C)C(=C2)OCCCCCCC
Compound: 20-hydroxylipoxin A4(1-)
SMILES: C(/C=C\C=C\[C@H](CCCCCO)O)=C\C=C\[C@H]([C@H](CCCC(=O)[O-])O)O
Compound: 20-hydroxylipoxin B4(1-)
SMILES: C(\C=C/C=C/C=C/[C@H]([C@H](CCCCCO)O)O)=C/[C@H](CCCC([O-])=O)O
Compound: S-methyl-L-thiocitrulline
SMILES: C(O)([C@@H](N)CCCNC(=N)SC)=O
Compound: 5,20-DiHETE(1-)
SMILES: C(=O)([O-])CCCC(/C=C/C=C\C/C=C\C/C=C\CCCCCO)O
Compound: 8-HETE(1-)
SMILES: C(\CC(/C=C/C=C\C/C=C\CCCCC)O)=C\CCCC([O-])=O
Compound: 8,20-DiHETE(1-)
SMILES: C(\CC(/C=C/C=C\C/C=C\CCCCCO)O)=C\CCCC([O-])=O
Compound: 12-HETE(1-)
SMILES: C(=C/C(C/C=C\CCCCC)O)\C=C/C/C=C\CCCC(=O)[O-]
Compound: 12,20-DiHETE(1-)
SMILES: C(=C\C(C/C=C\CCCCCO)O)/C=C\C/C=C\CCCC(=O)[O-]
Compound: 20-oxoleukotriene B4(1-)
SMILES: C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC=O
Compound: N-[3-(aminomethyl)benzyl]acetamidine
SMILES: CC(=N)NCC1=CC(CN)=CC=C1
Compound: 20-hydroxy-20-oxoleukotriene B4(2-)
SMILES: C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC([O-])=O
Compound: 6-trans-leukotriene B4(1-)
SMILES: C([C@H](/C=C/C=C/C=C/[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC
Compound: AM-251
SMILES: N=1N(C(=C(C1C(=O)NN2CCCCC2)C)C3=CC=C(C=C3)I)C4=CC=C(C=C4Cl)Cl
Compound: L-glutamyl-L-glutamic acid 2-naphthylamide
SMILES: C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)CCC(=O)O
Compound: L-glutamylglycine 2-naphthylamide
SMILES: C(=O)([C@@H](N)CCC(=O)O)NCC(=O)NC=1C=CC2=C(C1)C=CC=C2
Compound: L-glutamylglycyl-L-arginine 2-naphthylamide
SMILES: C(=O)([C@@H](N)CCC(=O)O)NCC(=O)N[C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)CCCNC(=N)N
Compound: secobarbital
SMILES: CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
Compound: N-glutaryl-L-phenylalanine 2-naphthylamide
SMILES: C(=O)(CCCC(O)=O)N[C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)CC=3C=CC=CC3
Compound: 20-hydroxy-6-trans-leukotriene B4(1-)
SMILES: C([C@H](/C=C/C=C/C=C/[C@H](CCCC([O-])=O)O)O)/C=C\CCCCCO
Compound: glycylglycine 2-naphthylamide
SMILES: C(=O)(CN)NCC(=O)NC=1C=CC2=C(C1)C=CC=C2
Compound: glycyl-L-phenylalanine 2-naphthylamide
SMILES: C(=O)(CN)N[C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)CC=3C=CC=CC3
Compound: glycyl-L-proline 2-naphthylamide
SMILES: NCC(N1[C@@H](CCC1)C(=O)NC=2C=CC3=C(C2)C=CC=C3)=O
Compound: 5-HEPE(1-)
SMILES: C(\CC)=C\C/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)[O-])O
Compound: glycyl-L-tryptophan 2-naphthylamide
SMILES: C(=O)(CN)N[C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)CC3=CNC4=C3C=CC=C4
Compound: BMS-453
SMILES: C(=O)(C1=CC=C(C=C1)/C=C/C2=CC3=C(C(CC=C3C4=CC=CC=C4)(C)C)C=C2)O
Compound: Secogalioside
SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]3O[C@H](C[C@H]12)O[C@H]3O
Compound: L-leucylglycine 2-naphthylamide
SMILES: C(=O)([C@@H](N)CC(C)C)NCC(=O)NC=1C=CC2=C(C1)C=CC=C2
Compound: N-benzoyl-L-leucine 2-naphthylamide
SMILES: C(=O)(C=1C=CC=CC1)N[C@H](C(=O)NC=2C=CC3=C(C2)C=CC=C3)CC(C)C
Compound: N-benzoyl-L-valylglycine 4-methoxy-2-naphthylamide
SMILES: N(CC(=O)NC=1C=C(C2=C(C1)C=CC=C2)OC)C([C@@H](NC(=O)C=3C=CC=CC3)C(C)C)=O
Compound: N-benzoyl-L-arginine 2-naphthylamide
SMILES: C(C[C@@H](C(NC=1C=CC2=C(C1)C=CC=C2)=O)NC(=O)C=3C=CC=CC3)CNC(=N)N
Compound: N-carbobenzyloxy-glycylglycyl-L-arginine 2-naphthylamide
SMILES: N([C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)CCCNC(=N)N)C(CNC(=O)CNC(=O)OCC=3C=CC=CC3)=O
Compound: O-(chloroacetylcarbamoyl)fumagillol
SMILES: [C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)OC(=O)NC(=O)CCl
Compound: Secologanate
SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H](CC=O)[C@H]2C=C)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: L-seryl-L-tyrosine 2-naphthylamide
SMILES: N([C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)CC=3C=CC(=CC3)O)C([C@@H](N)CO)=O
Compound: naloxone(1+)
SMILES: C1=2C[C@@H]3[C@@]4(CCC([C@H]5[C@@]4(C1=C(C(=CC2)O)O5)CC[NH+]3CC=C)=O)O
Compound: 2-deoxy-D-galactopyranose
SMILES: [C@H]1([C@@H]([C@@H](CC(O1)O)O)O)CO
Compound: 2-deoxy-D-ribofuranose
SMILES: C(O)[C@H]1OC(O)C[C@@H]1O
Compound: N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine(2-)
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(N[C@H](C(N[C@@H](C([O-])=O)C)=O)CCCC([NH3+])C(=O)[O-])=O)C)C
Compound: N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine(2-)
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(N[C@H](C([O-])=O)CCCC([NH3+])C(=O)[O-])=O)C)C
Compound: alpha-mannofuranuronic acid gamma-lactone
SMILES: C1([C@@H]([C@]2(O[C@@H]([C@H]([C@]2(O1)[H])O)O)[H])O)=O
Compound: D-glycero-D-gulo-heptopyranose
SMILES: [C@@H]1(O)[C@H](O)[C@@H](O)[C@](OC1O)([C@H](O)CO)[H]
Compound: alpha-D-Manp6P-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-D-Manp
SMILES: O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O)[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)CO)O[C@@H]5C(O[C@@H]([C@H]([C@@H]5O)O)CO)O)O)O
Compound: 12(S)-HETrE(1-)
SMILES: C(CCC([O-])=O)CCC/C=C\C=C\[C@H](C/C=C\CCCCC)O
Compound: 12(S)-HpEPE(1-)
SMILES: C(=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\CC)OO)\CCCC([O-])=O
Compound: 13(S)-HOTrE(1-)
SMILES: C(CCCC([O-])=O)CCC/C=C\C=C\[C@H](C/C=C\CC)O
Compound: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O
Compound: 11-oxo-ETE
SMILES: C(CCC/C=C\C/C=C\CC(/C=C/C=C\CCCCC)=O)(=O)O
Compound: 13-oxo-9Z,11E-ODE(1-)
SMILES: C(CCCC([O-])=O)CCC/C=C\C=C\C(CCCCC)=O
Compound: aurachin B(1-)
SMILES: C1=CC2=C(C=C1)[N+](=C(C(=C2C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)[O-])C)[O-]
Compound: 4-hydroxy-2-methyl-3-oxo-[(2E,6E)-farnesyl]-3,4-dihydroquinoline-1-oxide
SMILES: C1=CC2=C(C=C1)[N+](=C(C(C2(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)=O)C)[O-]
Compound: 2-methyl-1-oxo-4-[(2E,6E)-farnesyl]-3,4-dihydroquinoline-3,4-diol
SMILES: C1=CC2=C(C=C1)[N+](=C(C(C2(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)O)C)[O-]
Compound: alpha-D-Manp-(1->3)-[alpha-D-Manp6P-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O
Compound: Securinine
SMILES: O=C1O[C@@]23C[C@@H](C=CC2=C1)N1CCCC[C@H]31
Compound: 18(R)-HETE(1-)
SMILES: C([C@@H](CC)O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC([O-])=O
Compound: 3-(1-hydroxyethyl)bacteriochlorophyllide a(2-)
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(O)C
Compound: 3-(1-hydroxyethyl)chlorophyllide a(2-)
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)C(=C4C)CC)C(=C2C)C(O)C
Compound: prostaglandin H1(1-)
SMILES: C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCCC)O)CCCCCCC([O-])=O
Compound: 3-acetylchlorophyllide a(2-)
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)C(=C4C)CC)C(=C2C)C(=O)C
Compound: bacteriochlorophyllide a(2-)
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C
Compound: D-erythrulose 4-phosphate(2-)
SMILES: O(C[C@H](C(CO)=O)O)P([O-])(=O)[O-]
Compound: 19-hydroxyprostaglandin H2(1-)
SMILES: C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCC(C)O)O)C/C=C\CCCC(=O)[O-]
Compound: L-erythrulose 4-phosphate(2-)
SMILES: O(C[C@@H](C(CO)=O)O)P([O-])(=O)[O-]
Compound: 19-hydroxyprostaglandin H1(1-)
SMILES: C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCC(C)O)O)CCCCCCC([O-])=O
Compound: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp6P-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O
Compound: alpha-D-Manp-(1->3)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)COP(=O)(O)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp6P-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O
Compound: 5(S),11(R)-DiHETE(1-)
SMILES: [C@H](CCCC([O-])=O)(/C=C/C=C\C[C@H](/C=C/C=C\CCCCC)O)O
Compound: 5(S),15(R)-DiHETE(1-)
SMILES: C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@@H](CCCCC)O)O)([O-])=O
Compound: 5(S),15(S)-DiHETE(1-)
SMILES: C(CCC[C@@H](/C=C/C=C\C\C=C/C=C/[C@H](CCCCC)O)O)([O-])=O
Compound: 17(R)-HDoHE(1-)
SMILES: C(CC/C=C\C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\CC)O)(=O)[O-]
Compound: (4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoate
SMILES: C(C([O-])=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)O
Compound: 18(R)-HEPE(1-)
SMILES: C(\CCCC([O-])=O)=C\C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O
Compound: 15(R)-HEPE(1-)
SMILES: C(\CC)=C\C[C@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O
Compound: sedoheptulose 1-phosphate
SMILES: [H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O
Compound: 11(R)-HEPE(1-)
SMILES: C(\CC)=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCCC(=O)[O-])O
Compound: 15-HPETE(1-)
SMILES: C(CCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])OO)CC
Compound: 5-HPETE(1-)
SMILES: C(CC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)[O-])OO)CC
Compound: 13-HPODE(1-)
SMILES: CCCCCC(OO)\C=C\C=C/CCCCCCCC([O-])=O
Compound: (7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoate
SMILES: C(\CC)=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCCCC(=O)[O-])O
Compound: 18-HEPE(1-)
SMILES: C(CC)(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O
Compound: (5S)-hydroperoxy-18-hydroxy-EPE(1-)
SMILES: C(CC)(/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)[O-])OO)O
Compound: prostaglandin F2beta(1-)
SMILES: [C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@@H](C[C@H]1O)O)C/C=C\CCCC([O-])=O
Compound: CHZ868
SMILES: C12=C(C(=CC=C1N(C(=N2)NC=3C(=CC(=CC3)F)F)C)OC=4C=CN=C(C4)NC(C)=O)C
Compound: VSWKTWFPNLAV
SMILES: C=1C=CC=C(C1)C[C@@H](C(N2[C@H](C(=O)N[C@@H](CC(=O)N)C(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)C(C)C)=O)C)=O)CC(C)C)=O)CCC2)=O)NC([C@H](CC3=CNC=4C=CC=CC34)NC([C@H](C(O)C)NC([C@@H](NC([C@H](CC5=CNC=6C=CC=CC56)NC([C@@H](NC([C@@H](N)C(C)C)=O)CO)=O)=O)CCCCN)=O)=O)=O
Compound: YSPFHKWFPSMH
SMILES: C=1C=CC(=CC1)C[C@@H](C(N2[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)O)CC=3N=CNC3)=O)CCSC)=O)CO)CCC2)=O)NC([C@H](CC4=CNC5=C4C=CC=C5)NC([C@@H](NC([C@H](CC6=CNC=N6)NC([C@H](CC7=CC=CC=C7)NC(=O)[C@H]8N(C([C@@H](NC([C@H](CC9=CC=C(C=C9)O)N)=O)CO)=O)CCC8)=O)=O)CCCCN)=O)=O
Compound: NMNH(2-)
SMILES: C1(C(=O)N)=CN([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H]([C@H]2O)O)C=CC1
Compound: 5-hydroperoxy-15-HETE
SMILES: C(CCC)CC(/C=C/C=C\C\C=C/C=C/C(CCCC(O)=O)OO)O
Compound: IPQVWRDWFKLP
SMILES: C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)CC(C)C)=O)CCCCN)=O)CC=2C=CC=CC2)=O)CC3=CNC4=C3C=CC=C4)CC(=O)O)=O)CCCNC(=N)N)=O)CC5=CNC6=C5C=CC=C6)=O)C(C)C)([C@H](CCC(=O)N)NC(=O)[C@H]7N(CCC7)C([C@@H](N)C(CC)C)=O)=O
Compound: cangrelor tetrasodium
SMILES: C1(=NC(=C2C(=N1)N(C=N2)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COP(OP(C(P([O-])(=O)[O-])(Cl)Cl)(=O)[O-])(=O)[O-])NCCSC)SCCC(F)(F)F.[Na+].[Na+].[Na+].[Na+]
Compound: 3-O-(N-acetyl-beta-D-glucosaminyl)-L-serine
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC[C@H](N)C(O)=O)NC(C)=O)O)O)CO
Compound: 3-O-(N-acetyl-beta-D-glucosaminyl)-L-threonine
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@@H]([C@H](N)C(O)=O)C)NC(C)=O)O)O)CO
Compound: Seiricardine A
SMILES: C[C@@H]1[C@]2(C)C[C@H](O)[C@H]([C@H]2CC[C@]1(C)O)C(C)=C
Compound: cangrelor
SMILES: C1(=NC(=C2C(=N1)N(C=N2)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COP(OP(C(P(O)(=O)O)(Cl)Cl)(=O)O)(=O)O)NCCSC)SCCC(F)(F)F
Compound: SR9243
SMILES: C=1(S(N(CC=2C=CC(=CC2)C3=CC=CC(=C3)S(C)(=O)=O)CCC=4C=C(C=CC4)Br)(=O)=O)C(=CC(=CC1C)C)C
Compound: cangrelor(4-)
SMILES: C1(=NC(=C2C(=N1)N(C=N2)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COP(OP(C(P([O-])(=O)[O-])(Cl)Cl)(=O)[O-])(=O)[O-])NCCSC)SCCC(F)(F)F
Compound: selexipag
SMILES: C1(=C(N=CC(=N1)N(CCCCOCC(NS(C)(=O)=O)=O)C(C)C)C2=CC=CC=C2)C3=CC=CC=C3
Compound: ACT-333679
SMILES: C1(=C(N=CC(=N1)N(CCCCOCC(O)=O)C(C)C)C2=CC=CC=C2)C3=CC=CC=C3
Compound: geranylgeranyl bacteriochlorophyllide a(1-)
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C
Compound: Selagine
SMILES: C\C=C1\[C@H]2CC(C)=C[C@]1(N)c1ccc(=O)[nH]c1C2
Compound: 13(S)-HODE(1-)
SMILES: C(CCCCCCC\C=C/C=C/[C@H](CCCCC)O)(=O)[O-]
Compound: cobimetinib
SMILES: C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3NCCCC3)=O)NC4=CC=C(C=C4F)I)F)F
Compound: cobimetinib fumarate
SMILES: C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3NCCCC3)=O)NC4=CC=C(C=C4F)I)F)F.C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3NCCCC3)=O)NC4=CC=C(C=C4F)I)F)F.C(\C(O)=O)=C/C(O)=O
Compound: cobimetinib(1+)
SMILES: C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3[NH2+]CCCC3)=O)NC4=CC=C(C=C4F)I)F)F
Compound: bacteriochlorophyllide g(2-)
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)/C(/[C@H]4C)=C\C)C(=C2C)C=C
Compound: (-)-selegiline
SMILES: C[C@H](Cc1ccccc1)N(C)CC#C
Compound: calcipotriol hydrate
SMILES: [C@@H]1(C[C@@H](C/C(/C1=C)=C/C=C\2/[C@]3([C@](CCC2)([C@](CC3)([C@@H](/C=C/[C@@H](O)C4CC4)C)[H])C)[H])O)O.O
Compound: sonidegib
SMILES: O1[C@H](CN(C[C@H]1C)C2=NC=C(C=C2)NC(C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F)=O)C
Compound: sonidegib phosphate
SMILES: O1[C@H](CN(C[C@H]1C)C2=NC=C(C=C2)NC(C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F)=O)C.P(=O)(O)(O)O.P(=O)(O)(O)O
Compound: flibanserin
SMILES: C1=C(C=C(C=C1)C(F)(F)F)N2CCN(CC2)CCN3C4=C(NC3=O)C=CC=C4
Compound: 14-HDoHE(1-)
SMILES: C(C([O-])=O)C/C=C\C/C=C\C\C=C/C=C/C(C/C=C\C/C=C\CC)O
Compound: 14-oxo-DoHE(1-)
SMILES: C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)=O
Compound: validamycin B
SMILES: [C@@H]1([C@@H]([C@H]([C@H](C=C1CO)N[C@@H]2[C@@H]([C@H]([C@@H]([C@H]([C@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O
Compound: validamycin A(1+)
SMILES: [C@@H]1([C@@H]([C@H]([C@H](C=C1CO)[NH2+][C@@H]2[C@@H]([C@H]([C@@H]([C@H](C2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O
Compound: selegiline hydrochloride
SMILES: [Cl-].[H][N+](C)(CC#C)[C@H](C)Cc1ccccc1
Compound: tipiracil hydrochloride
SMILES: C1(=C(C(NC(N1)=O)=O)Cl)CN2C(CCC2)=N.Cl
Compound: tipiracil
SMILES: C1(=C(C(NC(N1)=O)=O)Cl)CN2C(CCC2)=N
Compound: tipiracil(1+)
SMILES: C1(=C(C(NC(N1)=O)=O)Cl)CN2C(CCC2)=[NH2+]
Compound: irinotecan hydrochloride hydrate
SMILES: C1(=CC=C2C(=C1)C(=C3C(=N2)C=4N(C3)C(C5=C(C4)[C@](C(OC5)=O)(CC)O)=O)CC)OC(=O)N6CCC(CC6)N7CCCCC7.Cl.O.O.O
Compound: 3,4-dichlorocatechol
SMILES: C1(=C(C(=CC=C1O)Cl)Cl)O
Compound: 2,3-dichloromuconate(2-)
SMILES: O=C([O-])C=CC(=C(C([O-])=O)Cl)Cl
Compound: 2'-hydroxyrifampicin(1-)
SMILES: CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C([O-])=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)\C(=C/N(O)N1CCN(C)CC1)C2=O
Compound: 1,3,7-trimethyl-5-hydroxyisouric acid
SMILES: N1(C(N(C(C2(N(C(N=C12)=O)C)O)=O)C)=O)C
Compound: 2-hydroxy-6-oxo-2,4-heptadienoic acid
SMILES: OC(=CC=CC(=O)C)C(O)=O
Compound: 2-hydroxy-6-oxo-2,4-heptadienoate
SMILES: OC(=CC=CC(=O)C)C([O-])=O
Compound: aurachin C
SMILES: C1=CC2=C(C=C1)N(C(=C(C2=O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C)O
Compound: aurachin C epoxide
SMILES: C1=CC2=C(C=C1)N(C3(C(C2=O)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O3)C)O
Compound: 3-farnesyl-3-hydroxy-2-methyl-1-oxo-1lambda(5)-quinolin-4-one
SMILES: C1=CC2=C(C=C1)[N+](=C(C(C2=O)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)C)[O-]
Compound: 2-imino-3-(indol-3-yl)propanoic acid
SMILES: C1(=CNC2=C1C=CC=C2)CC(C(=O)O)=N
Compound: 2-imino-3-(indol-3-yl)propanoate
SMILES: C1(=CNC2=C1C=CC=C2)CC(C(=O)[O-])=N
Compound: (-)-bursehernin
SMILES: C([C@@H]1[C@H](COC1=O)CC2=CC=C3OCOC3=C2)C4=CC=C(OC)C(=C4)OC
Compound: (-)-5'-desmethylyatein
SMILES: C([C@@H]1[C@H](COC1=O)CC2=CC=C3OCOC3=C2)C4=CC(=C(C(=C4)O)OC)OC
Compound: irinotecan(1+)
SMILES: C1(=CC=C2C(=C1)C(=C3C(=N2)C=4N(C3)C(C5=C(C4)[C@](C(OC5)=O)(CC)O)=O)CC)OC(=O)N6CCC(CC6)[NH+]7CCCCC7
Compound: (-)-pluviatolide
SMILES: C([C@@H]1[C@H](COC1=O)CC2=CC=C3OCOC3=C2)C4=CC=C(O)C(=C4)OC
Compound: protoviolaceinic acid
SMILES: N1C(=CC(=C1C(=O)O)C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=C(C=C5)O
Compound: protoviolaceinate
SMILES: N1C(=CC(=C1C(=O)[O-])C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=C(C=C5)O
Compound: violaceinic acid
SMILES: OC=1NC=2C(C1C=3C=C(NC3C(=O)O)C=4C=5C(NC4)=CC=C(O)C5)=CC=CC2
Compound: violaceinate
SMILES: OC=1NC=2C(C1C=3C=C(NC3C(=O)[O-])C=4C=5C(NC4)=CC=C(O)C5)=CC=CC2
Compound: protoasukamycin
SMILES: C1(=CC=C(C=C1NC(/C=C/C=C/C=C/C2CCCCC2)=O)/C=C/C=C/C=C/C(NC=3C(CCC3O)=O)=O)O
Compound: 4-hydroxyprotoasukamycin
SMILES: C1(C=C[C@@](C=C1NC(/C=C/C=C/C=C/C2CCCCC2)=O)(/C=C/C=C/C=C/C(NC3=C(CCC3=O)O)=O)O)=O
Compound: asperlicin E
SMILES: C12=C(C(N3[C@H](C=4N1C(C5=C(N4)C=CC=C5)=O)C[C@]6([C@@]3(NC=7C=CC=CC67)[H])O)=O)C=CC=C2
Compound: asperlicin C
SMILES: C=1C=CC2=C(C1)C(N3C=4C=CC=CC4C(N[C@H](C3=N2)CC=5C=6C=CC=CC6NC5)=O)=O
Compound: DEL-22379
SMILES: C(CCN1CCCCC1)(NC2=CC/3=C(NC(\C3=C/C4=CNC5=C4C=C(C=C5)OC)=O)C=C2)=O
Compound: protodeoxyviolaceinic acid
SMILES: N1C(=CC(=C1C(=O)O)C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=CC=C5
Compound: protodeoxyviolaceinate
SMILES: N1C(=CC(=C1C(=O)[O-])C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=CC=C5
Compound: rolapitant
SMILES: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C
Compound: deoxyviolaceinic acid
SMILES: OC=1NC=2C(C1C=3C=C(NC3C(=O)O)C=4C=5C(NC4)=CC=CC5)=CC=CC2
Compound: deoxyviolaceinate
SMILES: OC=1NC=2C(C1C=3C=C(NC3C(=O)[O-])C=4C=5C(NC4)=CC=CC5)=CC=CC2
Compound: rolapitant hydrochloride hydrate
SMILES: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C.O.Cl
Compound: rolapitant hydrochloride (anhydrous)
SMILES: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C.Cl
Compound: rolapitant(1+)
SMILES: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2([NH2+]C[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C
Compound: uridine triacetate
SMILES: [C@@H]1(N2C(NC(=O)C=C2)=O)O[C@H](COC(=O)C)[C@H]([C@H]1OC(=O)C)OC(=O)C
Compound: FPAWFTKLYPRT
SMILES: C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1CCC[C@H]1C(N[C@H](C(=O)N[C@H](C(O)=O)C(O)C)CCCNC(=N)N)=O)=O)CC=2C=CC(=CC2)O)=O)CC(C)C)=O)CCCCN)=O)C(O)C)=O)CC=3C=CC=CC3)=O)CC4=CNC5=C4C=CC=C5)([C@@H](NC(=O)[C@H]6N(CCC6)C([C@H](CC7=CC=CC=C7)N)=O)C)=O
Compound: tenofovir alafenamide fumarate
SMILES: C(/C=C/C(O)=O)(O)=O.N1=CN=C2C(=C1N)N=CN2C[C@H](OC[P@](N[C@H](C(OC(C)C)=O)C)(=O)OC3=CC=CC=C3)C.N1=CN=C2C(=C1N)N=CN2C[C@H](OC[P@](N[C@H](C(OC(C)C)=O)C)(=O)OC3=CC=CC=C3)C
Compound: aurachin A
SMILES: C1=CC=2C(C=C1)=[N+](C(=C3C2C[C@@](O3)([C@](CC/C=C(/CCC=C(C)C)\C)(O)C)[H])C)[O-]
Compound: QINTAKWWKTHF
SMILES: C(N[C@H](C(N[C@@H](CC(=O)N)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC=1C=CC=CC1)=O)CC2=CNC=N2)=O)C(O)C)=O)CCCCN)=O)CC=3C=4C=CC=CC4NC3)=O)CC=5C=6C=CC=CC6NC5)=O)CCCCN)=O)C)=O)C(O)C)=O)=O)C(CC)C)([C@H](CCC(=O)N)N)=O
Compound: tenofovir alafenamide
SMILES: N1=CN=C2C(=C1N)N=CN2C[C@H](OC[P@](N[C@H](C(OC(C)C)=O)C)(=O)OC3=CC=CC=C3)C
Compound: tenofovir alafenamide(1+)
SMILES: N1=CN=C2C(=C1[NH3+])N=CN2C[C@H](OC[P@](N[C@H](C(OC(C)C)=O)C)(=O)OC3=CC=CC=C3)C
Compound: lesinurad
SMILES: C=1C=C(C2=C(C1N3C(=NN=C3Br)SCC(O)=O)C=CC=C2)C4CC4
Compound: selenocysteine
SMILES: NC(C[SeH])C(O)=O
Compound: aripiprazole lauroxil
SMILES: C=1(C=C2C(=CC1)CCC(N2COC(CCCCCCCCCCC)=O)=O)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl
Compound: NCS172285
SMILES: [C@@H](CC(O)(C(F)(F)F)C(F)(F)F)(O)[C@@]1([C@]2(CC[C@@]3([C@]4(CC[C@@H](CC4=CC[C@]3([C@@]2(CC1)[H])[H])O)C)[H])C)[H]
Compound: cariprazine hydrochloride
SMILES: Cl.C1[C@H](CC[C@@H](C1)CCN2CCN(CC2)C=3C(=C(C=CC3)Cl)Cl)NC(N(C)C)=O
Compound: cariprazine
SMILES: C1[C@H](CC[C@@H](C1)CCN2CCN(CC2)C=3C(=C(C=CC3)Cl)Cl)NC(N(C)C)=O
Compound: cariprazine(1+)
SMILES: C1[C@H](CC[C@@H](C1)CCN2CCN(CC2)C=3C(=C(C=CC3)Cl)Cl)NC(N(C)C)=O.[H+]
Compound: alectinib
SMILES: C1OCCN(C1)C2CCN(CC2)C3=CC4=C(C=C3CC)C(C5=C(C4(C)C)NC=6C5=CC=C(C6)C#N)=O
Compound: alectinib(1+)
SMILES: [H+].C1OCCN(C1)C2CCN(CC2)C3=CC4=C(C=C3CC)C(C5=C(C4(C)C)NC=6C5=CC=C(C6)C#N)=O
Compound: DASKALRSSGMP
SMILES: O=C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(=O)N[C@H](C(N1[C@H](C(=O)O)CCC1)=O)CCSC)=O)CO)=O)CO)=O)CCCNC(=N)N)=O)CCCCN)=O)C)=O)CCCCN)=O)CO)=O)C)[C@@H](N)CC(O)=O
Compound: ixazomib citrate
SMILES: C(NCC(N[C@@H](CC(C)C)B1OC(C(O1)(CC(=O)O)CC(=O)O)=O)=O)(C2=CC(=CC=C2Cl)Cl)=O
Compound: N-acetyl-L-phosphinothricin(2-)
SMILES: N([C@@H](CCP(=O)(C)[O-])C([O-])=O)C(C)=O
Compound: sibiromycin
SMILES: OC1=C2N[C@@H]([C@]3(N(C=C(/C=C/C)C3)C(=O)C2=CC(=C1C)O[C@H]4[C@@H]([C@]([C@H]([C@@H](O4)C)NC)(C)O)O)[H])O
Compound: ixazomib
SMILES: C(NCC(=O)N[C@@H](CC(C)C)B(O)O)(C1=CC(=CC=C1Cl)Cl)=O
Compound: osimertinib
SMILES: CN1C=2C(C(C3=NC(NC4=C(OC)C=C(C(=C4)NC(C=C)=O)N(CCN(C)C)C)=NC=C3)=C1)=CC=CC2
Compound: dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose(2-)
SMILES: [C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H](C(CC3)=O)C)(=O)[O-])(=O)[O-])[C@H](C1)O
Compound: dTDP-4-ammonio-2,3,4,6-tetradeoxy-alpha-D-glucose(1-)
SMILES: [C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)[NH3+])C)(=O)[O-])(=O)[O-])[C@H](C1)O
Compound: dTDP-4-(methylammonio)-2,3,4,6-tetradeoxy-alpha-D-glucose(1-)
SMILES: [C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)[NH2+]C)C)(=O)[O-])(=O)[O-])[C@H](C1)O
Compound: dTDP-alpha-D-forosamine(1-)
SMILES: [C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)[NH+](C)C)C)(=O)[O-])(=O)[O-])[C@H](C1)O
Compound: osimertinib mesylate
SMILES: CN1C=2C(C(C3=NC(NC4=C(OC)C=C(C(=C4)NC(C=C)=O)N(CCN(C)C)C)=NC=C3)=C1)=CC=CC2.CS(O)(=O)=O
Compound: osimertinib(1+)
SMILES: CN1C=2C(C(C3=NC(NC4=C(OC)C=C(C(=C4)NC(C=C)=O)N(CCN(C)C)C)=NC=C3)=C1)=CC=CC2.[H+]
Compound: lumacaftor
SMILES: C1(C(NC2=CC=C(C(=N2)C3=CC(=CC=C3)C(O)=O)C)=O)(C4=CC5=C(C=C4)OC(O5)(F)F)CC1
Compound: sugammadex sodium
SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O1[C@H](CSCCC(=O)[O-])[C@@H]2[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O2)CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC([O-])=O)CSCCC(=O)[O-]
Compound: sugammadex
SMILES: O1[C@H](CSCCC(=O)O)[C@@H]2[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O2)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(O)=O)CSCCC(=O)O
Compound: MCB-613
SMILES: C/1(/C(/CC(C\C1=C/C2=CN=CC=C2)CC)=C/C3=CN=CC=C3)=O
Compound: 2-exo-hydroxy-1,4-cineole
SMILES: [C@]12(CC[C@](C[C@@H]1O)(C(C)C)O2)C
Compound: sugammadex(8-)
SMILES: O1[C@H](CSCCC(=O)[O-])[C@@H]2[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O2)CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC([O-])=O)CSCCC(=O)[O-]
Compound: tiotropium bromide
SMILES: O([C@H]1C[C@]2([C@@H]3O[C@@H]3[C@](C1)([H])[N+]2(C)C)[H])C(C(C4=CC=CS4)(C=5SC=CC5)O)=O.[Br-]
Compound: L-selenohomocysteine
SMILES: N[C@@H](CC[SeH])C(O)=O
Compound: tiotropium
SMILES: O([C@H]1C[C@]2([C@@H]3O[C@@H]3[C@](C1)([H])[N+]2(C)C)[H])C(C(C4=CC=CS4)(C=5SC=CC5)O)=O
Compound: 3-vinylbacteriochlorophyllide d(1-)
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6C)=O)C(=C4C)CC)C(=C2C)C=C
Compound: 8,12-diethyl-3-vinylbacteriochlorophyllide d(1-)
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC)C(=C2C)C=C
Compound: 12-ethyl-8-propyl-3-vinylbacteriochlorophyllide d(1-)
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CCC)C(=C2C)C=C
Compound: 12-ethyl-8-isobutyl-3-vinylbacteriochlorophyllide d(1-)
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC(C)C)C(=C2C)C=C
Compound: 1alpha,23(S),25-trihydroxyvitamin D3
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)C[C@@H](CC(C)(C)O)O)[H])[H])C
Compound: lipid A-F
SMILES: O(C(C(CCCCCCCCCCCCCCCCCCCCCC)O)=O)[C@H](CCCCCCCCCCCCCCC)CC(N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)OP(=O)(O)O)CO)OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)NC(C[C@@H](CCCCCCCCCCCCCCC)OC(C(O)CCCCCCCCCCCCCCCCCCCCCC)=O)=O)OP(=O)(O)O)=O
Compound: glycopyrronium bromide
SMILES: [Br-].C(C(OC1C[N+](CC1)(C)C)=O)(C2CCCC2)(C=3C=CC=CC3)O
Compound: (2S,3R)-glycopyrronium bromide
SMILES: [C@](C(O[C@H]1C[N+](CC1)(C)C)=O)(C2CCCC2)(C=3C=CC=CC3)O.[Br-]
Compound: (2R,3S)-glycopyrronium bromide
SMILES: [C@@](C(O[C@@H]1C[N+](CC1)(C)C)=O)(C2CCCC2)(C=3C=CC=CC3)O.[Br-]
Compound: 20-hydroxylipoxin A4
SMILES: C(/C=C\C=C\[C@H](CCCCCO)O)=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O
Compound: LOSGM1
SMILES: [C@H]1(OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](O[C@@H]1CO[C@@]2(C[C@H]([C@H]([C@](O2)([C@@H](CO)O)[H])O[C@@H]3[C@H]([C@H]([C@@H]([C@](O3)([C@H](COP(O)(O)=O)O)[H])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@](O5)([C@@H](CO)O)[H])O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(=O)C)O[C@@]9(C[C@@H]([C@H]([C@@](O9)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)C(O)=O)OC[C@@H]%10[C@H]([C@@H]([C@H]([C@H](O%10)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
Compound: 20-hydroxylipoxin B4
SMILES: C(\C=C/C=C/C=C/[C@H]([C@H](CCCCCO)O)O)=C/[C@H](CCCC(O)=O)O
Compound: 5,20-DiHETE
SMILES: C(=O)(O)CCCC(\C=C\C=C/C/C=C\C/C=C\CCCCCO)O
Compound: 23(S),25-dihydroxy-24-oxovitamin D3
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@H](C)C[C@@H](C(C(C)(C)O)=O)O)[H])[H])C
Compound: 8,20-DiHETE
SMILES: C(\CC(/C=C/C=C\C/C=C\CCCCCO)O)=C\CCCC(O)=O
Compound: (20S)-hydroxyvitamin D3
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CCCC(C)C)O)[H])[H])C
Compound: 20(S),25-dihydroxyvitamin D3
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CCCC(C)(C)O)O)[H])[H])C
Compound: (20S,24R)-dihydroxyvitamin D3
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC[C@H](C(C)C)O)O)[H])[H])C
Compound: (20S,24S)-dihydroxyvitamin D3
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC[C@@H](C(C)C)O)O)[H])[H])C
Compound: 3-deoxy-D-glycero-beta-D-galacto-nonulosonate 9-phosphate(3-)
SMILES: O1[C@@]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)([C@H](O)[C@@H](O)C[C@]1(C([O-])=O)O)[H]
Compound: 3-deoxy-D-glycero-beta-D-galacto-nonulosonate
SMILES: O1[C@@]([C@@H]([C@@H](CO)O)O)([C@H](O)[C@@H](O)C[C@]1(C([O-])=O)O)[H]
Compound: CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonate(2-)
SMILES: C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@]3(C[C@H](O)[C@@H](O)[C@@](O3)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])(=O)[O-])[C@H]([C@H]2O)O)=O)N
Compound: 12,20-DiHETE
SMILES: C(=C\C(C/C=C\CCCCCO)O)/C=C\C/C=C\CCCC(=O)O
Compound: 20-hydroxy-6-trans-leukotriene B4
SMILES: C([C@H](/C=C/C=C/C=C/[C@H](CCCC(O)=O)O)O)/C=C\CCCCCO
Compound: MgADP(1-)
SMILES: [Mg+2].NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)([O-])[O-])[O-])[C@@H](O)[C@H]3O
Compound: 3,3'-diaminobenzidine
SMILES: C1(=C(C=CC(=C1)C=2C=CC(=C(C2)N)N)N)N
Compound: 12(S)-HETrE
SMILES: C(CCC(O)=O)CCC\C=C/C=C/[C@H](C/C=C\CCCCC)O
Compound: 12(S)-HpEPE
SMILES: C(=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)\CCCC(O)=O
Compound: alvocidib(1+)
SMILES: C=12OC(=CC(C1C(=CC(=C2[C@@H]3[C@@H](C[NH+](CC3)C)O)O)O)=O)C4=C(C=CC=C4)Cl
Compound: alvocidib hydrochloride
SMILES: Cl.C=12OC(=CC(C1C(=CC(=C2[C@@H]3[C@@H](CN(CC3)C)O)O)O)=O)C4=C(C=CC=C4)Cl
Compound: sodium 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCCS([O-])(=O)=O)C)[H])[H])C)[H])C.[Na+]
Compound: resolvin E1(1-)
SMILES: C(\[C@H](CCCC([O-])=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/[C@@H](CC)O)O
Compound: 18-oxoresolvin E1(1-)
SMILES: C(\[C@H](CCCC([O-])=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/C(CC)=O)O
Compound: sucrose 6(G)-phosphate(2-)
SMILES: [C@H]1([C@](O[C@@H]([C@H]1O)CO)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O
Compound: D-galactopyranose 6-phosphate(2-)
SMILES: [C@H]1(O)C(O)O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O
Compound: 5-[(E)-caffeoyl]shikimate
SMILES: C1(=CC=C(C(=C1)O)O)/C=C/C(O[C@H]2[C@@H]([C@@H](C=C(C2)C(=O)[O-])O)O)=O
Compound: 2alpha-(3-hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C[C@H]([C@@H]([C@@H](C3)O)CCCO)O)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C
Compound: 3-cis-hydroxy-beta,epsilon-caroten-3'-one
SMILES: C1(C[C@@H](CC(=C1/C=C/C(=C/C=C/C(=C/C=C\C=C(/C=C/C=C(/C=C/[C@@H]2C(C)(CC(C=C2C)=O)C)\C)\C)/C)/C)C)O)(C)C
Compound: 9,10-dimethoxypterocarpan-3-O-beta-D-glucoside
SMILES: C12C(C=3C=CC(=C(C3O1)OC)OC)COC4=C2C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Compound: (2Z,4Z)-2,3-dichloromuconic acid
SMILES: C(\C(O)=O)=C\C(=C(\Cl)/C(=O)O)\Cl
Compound: (2Z,4Z)-2,3-dichloromuconate(2-)
SMILES: C(\C([O-])=O)=C\C(=C(\Cl)/C(=O)[O-])\Cl
Compound: N-[3-(4-{[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl}anilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILES: ClC=1C=C(NC(=O)C(SC2=CC=C(NC(=O)C(NC(=O)C3=CC=CC=C3)=CC4=CC=CC=C4)C=C2)C)C(OC)=CC1OC
Compound: D-ribose 5-triphosphate(4-)
SMILES: OC1O[C@H](COP(OP(=O)(OP(=O)([O-])[O-])[O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: mersacidin zwitterion
SMILES: C(N[C@H](C(N[C@]1(C(N[C@](C(N2CCC[C@]2(C(=O)NCC(NCC(NCC(NCC(N[C@H](C(N[C@H](C(=O)N[C@H]3C(N[C@H](C(NC4C(NC(C(N[C@H](C(N[C@H](C(=O)N[C@](C(NC=CS[C@H]4C)=O)([C@H](C)CC)[H])CS[C@]3(C)[H])=O)CCC([O-])=O)=O)=C)=O)=O)CC(C)C)=O)CS[C@H]1C)=O)C(C)C)=O)=O)=O)=O)[H])=O)(CC(C)C)[H])=O)[H])=O)CC5=CC=CC=C5)(=O)[C@@]6(NC([C@H](CS[C@H]6C)[NH3+])=O)[H]
Compound: 2-aminothiophenol
SMILES: C=1(C=CC=CC1N)S
Compound: actinorhodin(3-)
SMILES: C=1(C=2C(C3=C(C(C2)=O)C(=C4C(=C3[O-])[C@H](O[C@@H](C4)CC(=O)[O-])C)O)=O)C(=O)C5=C(C=6[C@H](O[C@@H](CC6C(=C5C(=O)C1)O)CC(=O)[O-])C)O
Compound: S-propyl propanethiosulfinate
SMILES: CCCS(SCCC)=O
Compound: 3-bromo-beta-lapachone
SMILES: CC1(C)OC=2C3=CC=CC=C3C(C(C2CC1Br)=O)=O
Compound: astragaloside I
SMILES: C1[C@@H](C(C)(C)[C@@]2([C@H](C[C@@]3([C@]4([C@@]2(C4)C1)CC[C@]5(C)[C@@]([C@@H](O)C[C@@]35C)([H])[C@]6(C)O[C@H](C(C)(C)O)CC6)[H])O[C@H]7[C@@H]([C@@H](O)[C@@H]([C@H](O7)CO)O)O)[H])O[C@H]8[C@@H]([C@H]([C@H](O)CO8)OC(=O)C)OC(=O)C
Compound: astragaloside II
SMILES: C1[C@@H](C(C)(C)[C@@]2([C@H](C[C@@]3([C@]4([C@@]2(C4)C1)CC[C@]5(C)[C@@]([C@@H](O)C[C@@]35C)([H])[C@]6(C)O[C@H](C(C)(C)O)CC6)[H])O[C@H]7[C@@H]([C@@H](O)[C@@H]([C@H](O7)CO)O)O)[H])O[C@H]8[C@@H]([C@H]([C@H](O)CO8)O)OC(=O)C
Compound: biliverdin hydrochloride
SMILES: C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(O)=O)/C=C/3\N=C(/C=C/4\NC(C(=C4C)C=C)=O)C(=C3CCC(O)=O)C.Cl
Compound: sodium dehydroepiandrosterone sulfate
SMILES: C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS([O-])(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H].[Na+]
Compound: ethyl 4-chloro-2-(methylsulfanyl)hexahydropyrimidine-5-carboxylate
SMILES: ClC1NC(NCC1C(=O)OCC)SC
Compound: epithienamycin E
SMILES: N12[C@@]([H])([C@](C1=O)([H])[C@@H](OS(O)(=O)=O)C)CC(=C2C(O)=O)S/C=C/NC(C)=O
Compound: fertaric acid
SMILES: C(C(C(=O)O)O)(OC(C=CC=1C=CC(=C(C1)OC)O)=O)C(=O)O
Compound: 1-O-(D-glucosyl)glycerol
SMILES: [C@H]1([C@H](OC(OCC(CO)O)[C@@H]([C@H]1O)O)CO)O
Compound: beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-tetradecanoylsphingosine
SMILES: [C@H]1([C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO
Compound: propyl linoleate
SMILES: C(=C\C/C=C\CCCCC)\CCCCCCCC(=O)OCCC
Compound: L-o-tyrosine
SMILES: OC=1C(C[C@H](N)C(O)=O)=CC=CC1
Compound: 2-hydroxyphenylalanine
SMILES: OC=1C(CC(N)C(O)=O)=CC=CC1
Compound: Sempervirine
SMILES: C1CCc2c[n+]3ccc4c5ccccc5[n-]c4c3cc2C1
Compound: D-o-tyrosine
SMILES: OC=1C(C[C@@H](N)C(O)=O)=CC=CC1
Compound: 2-naphthyl dihydrogen phosphate
SMILES: C12=C(C=CC=C1)C=C(C=C2)OP(=O)(O)O
Compound: phenyl hydrogen phosphonate
SMILES: C1=CC=C(C=C1)OP(=O)(O)[H]
Compound: Senaetnine
SMILES: C\C=C1\C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OCc2ccn3C(=O)C[C@H](OC1=O)c23
Compound: p-nitrophenyl phenyl phosphonate
SMILES: C1=CC=C(C=C1)OP(=O)(OC=2C=CC(=CC2)[N+]([O-])=O)[H]
Compound: ethyl N-benzoyl-L-tyrosinate
SMILES: C=1(C[C@@H](C(OCC)=O)NC(=O)C=2C=CC=CC2)C=CC(O)=CC1
Compound: N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide
SMILES: C=1(CC(C(NC=2C=CC3=C(C2)C=CC=C3)=O)NC(=O)C=4C=CC=CC4)C=CC=CC1
Compound: N-benzoyl-L-phenylalanine 2-naphthylamide
SMILES: C=1(C[C@@H](C(NC=2C=CC3=C(C2)C=CC=C3)=O)NC(=O)C=4C=CC=CC4)C=CC=CC1
Compound: N-benzoyl-D-phenylalanine 2-naphthylamide
SMILES: C=1(C[C@H](C(NC=2C=CC3=C(C2)C=CC=C3)=O)NC(=O)C=4C=CC=CC4)C=CC=CC1
Compound: Senampeline A
SMILES: C\C=C(/C)C(=O)O[C@@H]1C[C@H](OC(C)=O)n2ccc(COC(=O)C(\COC(=O)C=C(C)C)=C\C)c12
Compound: N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide
SMILES: C(CC(C(NC=1C=CC2=C(C1)C=CC=C2)=O)NC(=O)C=3C=CC=CC3)CNC(=N)N
Compound: senecionine
SMILES: [H]\C(C)=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@]([H])(OC1=O)[C@@]23[H]
Compound: N-benzoyl-D-arginine 2-naphthylamide
SMILES: C(C[C@H](C(NC=1C=CC2=C(C1)C=CC=C2)=O)NC(=O)C=3C=CC=CC3)CNC(=N)N
Compound: PD-153035 hydrochloride
SMILES: N1=C2C(=C(N=C1)NC3=CC=CC(=C3)Br)C=C(C(=C2)OC)OC.Cl
Compound: PD-153035
SMILES: N1=C2C(=C(N=C1)NC3=CC=CC(=C3)Br)C=C(C(=C2)OC)OC
Compound: PD-153035(1+)
SMILES: N1=C2C(=C(N=C1)[NH2+]C3=CC=CC(=C3)Br)C=C(C(=C2)OC)OC
Compound: 5-aminofluorescein
SMILES: C12(C=3C(=CC(=CC3)O)OC4=C1C=CC(=C4)O)C=5C(C(O2)=O)=CC(=CC5)N
Compound: seneciphylline
SMILES: C\C=C1\CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
Compound: tetrasodium 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate
SMILES: C=1(C(=C(C(=NC1N=NC2=CC=C(C=C2S([O-])(=O)=O)S([O-])(=O)=O)C)O)C(=O)[H])COP([O-])(=O)[O-].[Na+].[Na+].[Na+].[Na+]
Compound: 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate
SMILES: C=1(C(=C(C(=NC1N=NC2=CC=C(C=C2S([O-])(=O)=O)S([O-])(=O)=O)C)O)C(=O)[H])COP([O-])(=O)[O-]
Compound: semaxanib
SMILES: N1C(/C(/C=2C=CC=CC12)=C\C=3NC(=CC3C)C)=O
Compound: beta-aminopropionitrile hemifumarate
SMILES: C(\C(O)=O)=C/C(O)=O.C(CC#N)N.C(CC#N)N
Compound: beta-ammoniopropionitrile
SMILES: C(CC#N)[NH3+]
Compound: Solvent yellow 56
SMILES: N(C1=CC=C(C=C1)N=NC2=CC=CC=C2)(CC)CC
Compound: orantinib
SMILES: N1C(C(C=2C=CC=CC12)=CC=3NC(=C(C3C)CCC(=O)O)C)=O
Compound: CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonate(1-)
SMILES: C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@@]3(C[C@@H](O)[C@@H](O)[C@](O3)([C@H](O)C[NH3+])[H])C(=O)[O-])(=O)[O-])[C@H]([C@H]2O)O)=O)N
Compound: Senecivernine
SMILES: C[C@@H]1[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)C1=C)[C@@H]23
Compound: CHIR 99021
SMILES: N1=C(C=CC(=C1)C#N)NCCNC2=NC=C(C(=N2)C3=CC=C(C=C3Cl)Cl)C4=NC=C(N4)C
Compound: senegin II
SMILES: [H][C@@]1(O[C@H]2[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@@H](OC(=O)\C=C\C4=CC=C(OC)C(OC)=C4)[C@@H](C)O[C@H]3OC(=O)[C@]34CCC(C)(C)C[C@@]3([H])C3=CC[C@]5([H])[C@@]6(C)C[C@H](O)[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(O)=O)[C@]6([H])CC[C@@]5(C)[C@]3(CO)CC4)[C@H](O)[C@@H]2O)OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Compound: SB 415286
SMILES: N1C(C(=C(C1=O)NC2=CC=C(C(=C2)Cl)O)C3=CC=CC=C3[N+]([O-])=O)=O
Compound: SB 431542
SMILES: C(=O)(C1=CC=C(C=C1)C2=NC(=C(N2)C=3N=CC=CC3)C4=CC=5OCOC5C=C4)N
Compound: 3-methyl-4-oxo-1,2,3,4-tetrahydroquinoline-2-carbaldehyde
SMILES: C=1C2=C(C=CC1)NC(C(C2=O)C)C([H])=O
Compound: Senkirkine
SMILES: C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OC\C2=C\CN(C)CC[C@@H](OC1=O)C2=O
Compound: o-aminoacetophenone
SMILES: C=1C(=C(C=CC1)N)C(C)=O
Compound: rac-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester
SMILES: C(OCCCCCCCCCCCC)(COCCCCCCCCCCCC)COC(CCCC(OC=1C(=C2C(=CC1)N=C3C(O2)=CC(C=C3)=O)C)=O)=O
Compound: N-butyl-N-(3-carboxypropyl)nitrosamine
SMILES: C(=O)(O)CCCN(CCCC)N=O
Compound: 4-(dimethylamino)benzaldehyde
SMILES: C(C=1C=CC(=CC1)N(C)C)(=O)[H]
Compound: 4-methylumbelliferyl alpha-D-galactoside
SMILES: O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@@H]3[C@@H]([C@@H](O)[C@H]([C@H](O3)CO)O)O
Compound: 4-methylumbelliferyl beta-D-galactoside
SMILES: O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@H]3[C@@H]([C@@H](O)[C@H]([C@H](O3)CO)O)O
Compound: 4-methylumbelliferyl beta-D-glucoside
SMILES: O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@H]3[C@@H]([C@@H](O)[C@@H]([C@H](O3)CO)O)O
Compound: sennoside A
SMILES: OC[C@H]1O[C@@H](Oc2cccc3[C@@H]([C@@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 4-methylumbelliferyl butyate
SMILES: C1=2OC(=O)C=C(C1=CC=C(C2)OC(=O)CCC)C
Compound: 4-nitrophenyl alpha-D-glucoside
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC=2C=CC(=CC2)[N+]([O-])=O)O)O)O)CO
Compound: 5-bromo-4-chloro-3-indolyl thymidine 3'-phosphate
SMILES: C1=C(C)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)OP(=O)(O)OC3=CNC4=C3C(=C(C=C4)Br)Cl)=O)=O
Compound: alpha-D-Xyl-(1->3)-beta-D-GlcA
SMILES: [C@H]1([C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)C(O)=O)O)O
Compound: beta-D-GlcA-(1->3)-alpha-D-Xyl-(1->3)-beta-D-GlcA
SMILES: [C@H]1([C@@H]([C@H]([C@@H](CO1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)C(O)=O)O)O
Compound: 2-trans,4-trans-xanthoxin
SMILES: [C@@]12(C(C[C@H](O)C[C@@]1(C)O2)(C)C)/C=C/C(=C/C([H])=O)/C
Compound: 3-acetylchlorophyllide a
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)C(=C4C)CC)C(=C2C)C(=O)C
Compound: 2-trans-(+)-abscisic aldehyde
SMILES: [C@]1(/C=C/C(=C/C([H])=O)/C)(O)C(C)=CC(CC1(C)C)=O
Compound: geranylgeranyl bacteriochlorophyllide a
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C
Compound: 18(R)-HETE
SMILES: C([C@@H](CC)O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O
Compound: prostaglandin H1
SMILES: C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCCC)O)CCCCCCC(O)=O
Compound: L-erythrulose 4-phosphate
SMILES: O(C[C@@H](C(CO)=O)O)P(O)(=O)O
Compound: 19-hydroxyprostaglandin H1
SMILES: C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCC(C)O)O)CCCCCCC(O)=O
Compound: 5(S),11(R)-DiHETE
SMILES: [C@H](CCCC(O)=O)(/C=C/C=C\C[C@H](/C=C/C=C\CCCCC)O)O
Compound: 17(R)-HDoHE
SMILES: C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\CC)O)(=O)O
Compound: 5(S),15(R)-DiHETE
SMILES: C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@@H](CCCCC)O)O)(O)=O
Compound: Septentrionine
SMILES: CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)CCC(=O)OC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@](C[C@@H]6OC)(OC)[C@@](O)([C@@H](OC)[C@H]23)C14
Compound: 15(R)-HEPE
SMILES: C(\CC)=C\C[C@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
Compound: (3S,5R,6S)-beta-cryptoxanthin 5,6-epoxide
SMILES: [C@]12([C@](C[C@H](CC1(C)C)O)(C)O2)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C3=C(CCCC3(C)C)C)\C)\C)/C)/C
Compound: 1-octadecylglycero-3-phosphocholine
SMILES: O(CC(COP(OCC[N+](C)(C)C)(=O)[O-])O)CCCCCCCCCCCCCCCCCC
Compound: HepMer_dp04_0001
SMILES: [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NC(C)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O)NC(C)=O)CO
Compound: N-[(15Z)-tetracosenoyl]sphinganine-1-phosphocholine
SMILES: C(CCCCCCCCCC)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]
Compound: HepMer_dp04_0002
SMILES: [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NS(O)(=O)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O)NS(O)(=O)=O)CO
Compound: HepMer_dp09_0001
SMILES: [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NS(O)(=O)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O[C@@H]6O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]6O)O[C@@H]7[C@@H]([C@@H](O)[C@@H]([C@H](O7)CO)O[C@@H]8O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]8O)O[C@@H]9[C@@H]([C@@H](O)[C@@H]([C@H](O9)CO)O[C@@H]%10O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]%10O)O)NS(O)(=O)=O)NS(O)(=O)=O)NS(O)(=O)=O)COS(O)(=O)=O
Compound: HepMer_dp04_0003
SMILES: [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O)[C@@H]([C@H]3O)NS(O)(=O)=O)COS(O)(=O)=O)O)O1)NS(O)(=O)=O)O[C@@H]4OC(C(O)=O)=C[C@H](O)[C@H]4OS(O)(=O)=O)COS(O)(=O)=O
Compound: Sergeolide
SMILES: COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1[C@H](C)C3=CC(=O)OC3=C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O
Compound: Phe-Leu
SMILES: C(=O)([C@@H](N)CC1=CC=CC=C1)N[C@H](C(=O)O)CC(C)C
Compound: 1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid
SMILES: C12=CC=CC=C1NC3=C2CC(NC3)C(O)=O
Compound: 8-(methylsulfinyl)octyl isothiocyanate
SMILES: C(CCCCS(C)=O)CCCN=C=S
Compound: 1-cyano-8-(methylsulfinyl)octane
SMILES: C(CCCCS(C)=O)CCCC#N
Compound: 1-cyano-8-(methylsulfinyl)heptane
SMILES: C(CCCCS(C)=O)CCC#N
Compound: 7-(methylsulfinyl)heptylamine
SMILES: C(CCCCS(C)=O)CCN
Compound: 9-(methylsulfinyl)nonanoic acid
SMILES: CS(CCCCCCCCC(O)=O)=O
Compound: 9-(methylsulfinyl)nonamide
SMILES: CS(CCCCCCCCC(N)=O)=O
Compound: 8-(methylsulfinyl)octylamine
SMILES: C(CCCCS(C)=O)CCCN
Compound: 8-(methylthio)octylamine
SMILES: C(CCCCSC)CCCN
Compound: 4-methoxy-3-indolylmethylamine
SMILES: O(C=1C=2C(CN)=CNC2C=CC1)C
Compound: 1-methoxy-3-(aminomethyl)indole
SMILES: CON1C=C(CN)C2=CC=CC=C21
Compound: 4-hydroxyindole-3-carbaldehyde
SMILES: C1=CC2=C(C(=C1)O)C(=CN2)C(=O)[H]
Compound: 5-(6-O-malonyl-beta-D-glucosyloxy)-indole-3-carboxylic acid
SMILES: O([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(CC(=O)O)=O)C=2C=CC3=C(C2)C(=CN3)C(=O)O
Compound: O-(2-octadecenoyl)carnitine
SMILES: C(CCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)CCCCCCCCC