MonarchInit/C3PO huggingface dataset:
Compound: 2'-O-methyluridine 5'-monophosphate residue
SMILES: CO[C@@H]1[C@@H](COP(C)(O)=O)O[C@H]([C@@H]1OC)n1ccc(=O)[nH]c1=O
Compound: travoprost
SMILES: CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COc1cccc(c1)C(F)(F)F
Compound: (25S)-5alpha-spirostan
SMILES: [H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]34[H])[C@]1([H])CC2
Compound: N-acetylethanolamine
SMILES: CC(=O)NCCO
Compound: orinapterin
SMILES: C[C@H](O)[C@@H](O)c1cnc2[nH]c(N)nc(=O)c2n1
Compound: primapterin
SMILES: CC(O)C(O)c1cnc2c(n1)[nH]c(N)nc2=O
Compound: Napelline
SMILES: CCN1C[C@]2(C)CC[C@H](O)[C@]34C1[C@H](C[C@H]23)[C@@]12C[C@H]([C@@H](O)C[C@@H]41)C(=C)[C@H]2O
Compound: 2-hydroxy-L-tryptophan
SMILES: N[C@@H](Cc1c(O)[nH]c2ccccc12)C(O)=O
Compound: trans-2-icosenoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: trans-2-docosenoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: trans-2-tetracosenoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 1-palmitoleoyl-sn-glycerol 3-phosphate(2-)
SMILES: [H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])([O-])=O
Compound: 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate(2-)
SMILES: [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: 1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate(2-)
SMILES: [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: 1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate(2-)
SMILES: [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: Met-Arg
SMILES: CSCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Compound: Met-Asp
SMILES: CSCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Naphazoline
SMILES: Cl.C(C1=NCCN1)c1cccc2ccccc12
Compound: Met-beta-Ala
SMILES: CSCC[C@H](N)C(=O)NCCC(O)=O
Compound: Met-Gln
SMILES: CSCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: Met-Glu
SMILES: CSCC[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Met-His
SMILES: CSCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O
Compound: Met-Ile
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(O)=O
Compound: Met-Leu
SMILES: CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(O)=O
Compound: Met-Lys
SMILES: CSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O
Compound: Met-Met
SMILES: C(=O)([C@@H](N)CCSC)N[C@H](C(=O)O)CCSC
Compound: Met-Phe
SMILES: CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: Met-Trp
SMILES: CSCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: Naphazoline nitrate
SMILES: [N+](=O)([O-])O.C=12C(CC=3NCCN3)=CC=CC1C=CC=C2
Compound: Phe-beta-Ala
SMILES: N[C@@H](Cc1ccccc1)C(=O)NCCC(O)=O
Compound: 3,6-diaminoacridine(1+)
SMILES: Nc1ccc2cc3ccc(N)cc3[nH+]c2c1
Compound: Phe-Glu
SMILES: N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: 3,6-diaminoacridine(2+)
SMILES: Nc1ccc2cc3ccc([NH3+])cc3[nH+]c2c1
Compound: Phe-Gly-Gly
SMILES: N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(O)=O
Compound: Phe-Ile
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O
Compound: 3,6-diaminoacridine monohydrochloride
SMILES: Cl.Nc1ccc2cc3ccc(N)cc3nc2c1
Compound: Phe-Met
SMILES: CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O
Compound: N(7)-methylguanosine 5'-phosphate
SMILES: C[n+]1cn([C@@H]2O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12
Compound: N(2)-methylguanosine 5'-monophosphate
SMILES: CNc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 3,6-diaminoacridine dihydrochloride
SMILES: Cl.Cl.Nc1ccc2cc3ccc(N)cc3nc2c1
Compound: 5-methylcytidine 5'-monophosphate
SMILES: Cc1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)nc1N
Compound: 3,6-diamino-10-methylacridinium chloride.HCl
SMILES: Cl.[Cl-].C[n+]1c2cc(N)ccc2cc2ccc(N)cc12
Compound: N(3)-methylpseudouridine 5'-monophosphate
SMILES: C=1NC(N(C(C1[C@@H]2O[C@H](COP(O)(=O)O)[C@H]([C@H]2O)O)=O)C)=O
Compound: 3-methyluracil
SMILES: Cn1c(=O)cc[nH]c1=O
Compound: 6-methyluracil
SMILES: Cc1cc(=O)[nH]c(=O)[nH]1
Compound: N(1)-methyladenosine 5'-monophosphate
SMILES: Cn1cnc2n(cnc2c1=N)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 1-methyl-pyrazole-5-carboxylic acid
SMILES: Cn1nccc1C(O)=O
Compound: 1-methyl-pyrazole-3-carboxylic acid
SMILES: Cn1ccc(n1)C(O)=O
Compound: 5-methyl-pyrazole-3-carboxylic acid
SMILES: Cc1cc(n[nH]1)C(O)=O
Compound: 4-methyl-pyrazole-3-carboxylic acid
SMILES: Cc1c[nH]nc1C(O)=O
Compound: 1-methyl-pyrazole-4-carboxylic acid
SMILES: Cn1cc(cn1)C(O)=O
Compound: 3-methyl-pyrazole-4-carboxylic acid
SMILES: Cc1n[nH]cc1C(O)=O
Compound: 1-methyl-imidazole-2-carboxylic acid
SMILES: CN1C(=NC=C1)C(O)=O
Compound: N(6),N(6)-dimethyladenosine 5'-monophosphate residue
SMILES: CO[C@@H]1[C@@H](COP(C)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(ncnc12)N(C)C
Compound: 5-methyl-imidazole-2-carboxylic acid
SMILES: N=1C=C(NC1C(O)=O)C
Compound: 1-methyl-imidazole-4-carboxylic acid
SMILES: Cn1cnc(c1)C(O)=O
Compound: 5-methyl-imidazole-4-carboxylic acid
SMILES: N=1C(=C(NC1)C)C(=O)O
Compound: 2'-O-methylcytidine 5'-monophosphate residue
SMILES: CO[C@@H]1[C@@H](COP(C)(O)=O)O[C@H]([C@@H]1OC)n1ccc(N)nc1=O
Compound: dTT(6-4)TT
SMILES: [H][C@]12N([C@H]3C[C@H](OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cc(C)c(=O)[nH]c4=O)n4cc(C)c1nc4=O)[C@@H](COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(C)c(=O)[nH]c1=O)O3)C(=O)NC(=O)[C@]2(C)O
Compound: Naproanilide
SMILES: CC(Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1
Compound: Phe-Pro
SMILES: N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Compound: Phe-Trp
SMILES: N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: thiophosphate(2-)
SMILES: OP([O-])([O-])=S
Compound: Pro-Ala
SMILES: C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O
Compound: Pro-Asn
SMILES: NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O
Compound: aclacinomycin T(1+)
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
Compound: Pro-Asp
SMILES: OC(=O)C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O
Compound: Pro-Gln
SMILES: NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O
Compound: aclacinomycin T hydrochloride
SMILES: Cl.CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
Compound: alpha-methylhistamine
SMILES: CC(N)Cc1cnc[nH]1
Compound: naproxen
SMILES: COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O
Compound: 4-methylhistamine
SMILES: Cc1[nH]cnc1CCN
Compound: 2-methylhistamine
SMILES: Cc1ncc(CCN)[nH]1
Compound: Pro-Glu
SMILES: OC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O
Compound: 1,3-dimethyluracil
SMILES: Cn1ccc(=O)n(C)c1=O
Compound: 1,5-dimethyluracil
SMILES: O=C1NC(=O)C(=CN1C)C
Compound: 3,5-dimethyluracil
SMILES: O=C1N(C(=O)C(=CN1)C)C
Compound: Pro-Hyp
SMILES: O[C@@H]1C[C@H](N(C1)C(=O)[C@@H]1CCCN1)C(O)=O
Compound: aluminium sulfate (anhydrous)
SMILES: [Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
Compound: naproxen sodium
SMILES: [Na+].COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O
Compound: 2-methyladenosine 5'-monophosphate
SMILES: Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Compound: N(3)-methyluridine 5'-monophosphate residue
SMILES: CO[C@@H]1[C@@H](COP(C)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)n(C)c1=O
Compound: N(3)-methyluridine 5'-monophosphate
SMILES: Cn1c(=O)ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1=O
Compound: 5-[2-(feruloyl)ethen-1-yl]thalidomide
SMILES: COc1cc(\C=C\C(=O)\C=C\c2ccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c3c2)ccc1O
Compound: 5-(2,2-diferuloylethen-1-yl)thalidomide
SMILES: COc1cc(\C=C\C(=O)C(=Cc2ccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c3c2)C(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
Compound: 3-C-methylluteolin
SMILES: Cc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1
Compound: N(4)-methylcytidine 5'-monophosphate
SMILES: CNc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Compound: aluminium sulfate octadecahydrate
SMILES: O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
Compound: naratriptan
SMILES: CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1
Compound: aluminium sulfate hexadecahydrate
SMILES: O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
Compound: 5-carboxymethylaminomethyluridine 5'-monophosphate
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cc(CNCC(O)=O)c(=O)[nH]c1=O
Compound: 5-carboxymethylaminomethyl-2'-O-methyluridine 5'-monophosphate
SMILES: CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1cc(CNCC(O)=O)c(=O)[nH]c1=O
Compound: 8-methyladenosine 5'-monophosphate
SMILES: Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 9-aminoacridine
SMILES: Nc1c2ccccc2nc2ccccc12
Compound: Naratriptan hydrochloride
SMILES: [H+].[Cl-].CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1
Compound: Pro-Ile
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O
Compound: Pro-Leu
SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O
Compound: Pro-Lys
SMILES: NCCCC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O
Compound: peonidin 3-O-beta-D-glucoside
SMILES: COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: sulfolane
SMILES: O=S1(=O)CCCC1
Compound: Pro-Phe
SMILES: OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-ManpO[CH2]5NH2
SMILES: NCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
Compound: Pro-Trp
SMILES: OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1
Compound: O-methylserine
SMILES: COC[C@H](N)C(O)=O
Compound: Pro-Tyr
SMILES: OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1
Compound: 12alpha-Hydroxyamoorstatin
SMILES: CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](O)[C@@]2(C)[C@@H](C[C@H]3O[C@@]123)c1ccoc1
Compound: Narceine
SMILES: COc1ccc(C(=O)Cc2c(CCN(C)C)cc3OCOc3c2OC)c(C(O)=O)c1OC
Compound: Pro-Val
SMILES: CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O
Compound: Ser-Ala
SMILES: C[C@H](NC(=O)[C@@H](N)CO)C(O)=O
Compound: Ser-Asn
SMILES: N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(O)=O
Compound: furaltadone
SMILES: [H]C(=NN1CC(CN2CCOCC2)OC1=O)c1ccc(o1)[N+]([O-])=O
Compound: 2-hydroxy-4-quinolone-3-carboxylic acid
SMILES: OC(=O)c1c(O)[nH]c2ccccc2c1=O
Compound: 4-quinolone-3-carboxaldehyde
SMILES: [H]C(=O)c1c[nH]c2ccccc2c1=O
Compound: Ser-Asp
SMILES: N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Ser-Gln
SMILES: N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: pelargonidin 3-O-beta-D-sambubioside
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
Compound: delphinidin 3-O-beta-D-sambubioside
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
Compound: cyanidin 3-O-beta-D-sambubioside
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
Compound: apiforol
SMILES: OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)cc1
Compound: Ser-Glu
SMILES: N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Ser-Gly
SMILES: N[C@@H](CO)C(=O)NCC(O)=O
Compound: Ser-Leu
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(O)=O
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]5NH2
SMILES: NCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
Compound: Ser-Met
SMILES: CSCC[C@H](NC(=O)[C@@H](N)CO)C(O)=O
Compound: 2-methyl-L-serine
SMILES: C([C@](N)(C)CO)(O)=O
Compound: Narcotoline
SMILES: COc1ccc2[C@H](OC(=O)c2c1OC)C1N(C)CCc2cc3OCOc3c(O)c12
Compound: Ser-Pro
SMILES: N[C@@H](CO)C(=O)N1CCC[C@H]1C(O)=O
Compound: 2-amino-2-hydroxybutanoic acid
SMILES: CCC(N)(O)C(O)=O
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]5NH2
SMILES: NCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
Compound: Ser-Val
SMILES: CC(C)[C@H](NC(=O)[C@@H](N)CO)C(O)=O
Compound: Thr-Ala
SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(O)=O
Compound: Thr-Arg
SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]5NH2
SMILES: NCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]5NH2
SMILES: NCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]5NH2
SMILES: NCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
Compound: 12-aminolauroyl tripalmitoyl cardiolipin
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Compound: 1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(O)(O)=O
Compound: 1-linolenoyl-sn-glycero-3-phosphate
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
Compound: 12-aminolauroyl tripalmitoyl cardiolipin(2-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Compound: 1-linolenoyl-2-oleoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(O)(O)=O
Compound: 12-aminolauroyl tripalmitoyl cardiolipin diammonium salt
SMILES: [NH4+].[NH4+].CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Compound: 9-aminoacridine(1+)
SMILES: Nc1c2ccccc2[nH+]c2ccccc12
Compound: 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(O)=O
Compound: 9-aminoacridine hydrochloride
SMILES: Cl.Nc1c2ccccc2nc2ccccc12
Compound: ancitabine
SMILES: OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn23)[C@@H]1O
Compound: 1-oleoyl-2-stearoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(O)=O
Compound: 1-heptadecanoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
Compound: 1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: ancitabine(1+)
SMILES: [H+].OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn23)[C@@H]1O
Compound: ancitabine hydrochloride
SMILES: Cl.OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn23)[C@@H]1O
Compound: 1-oleoyl-2-heptadecanoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(O)=O
Compound: azaserine
SMILES: N[C@@H](COC(=O)C=[N+]=[N-])C(O)=O
Compound: 1-stearoyl-2-oleoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-stearoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
Compound: 1-oleoyl-2-pentadecanoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(O)=O
Compound: 2,3-bis-O-phytanyl-sn-glycero-3-phospho-L-serine(1-)
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Compound: Thr-Asp
SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Thr-Gln
SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: antimony trichloride
SMILES: Cl[Sb](Cl)Cl
Compound: Thr-Glu
SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: GCB
SMILES: [H][C@]12CS[C@@H](CCCCC(=O)NCCSSCCC(=O)NCCCOCCOCCOCCCNC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)Cc3ccccc3)[C@@]1([H])NC(=O)N2
Compound: Thr-Gly
SMILES: C[C@@H](O)[C@H](N)C(=O)NCC(O)=O
Compound: Thr-Leu
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O
Compound: Thr-Met
SMILES: CSCC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O
Compound: Thr-Phe
SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: methyl beta-D-xylopyranoside
SMILES: CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
Compound: Trp-Arg
SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Compound: beta-peltatin
SMILES: [H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3c(O)c1C2
Compound: Trp-Asp
SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Trp-Glu
SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Narwedine
SMILES: COc1ccc2CN(C)CC[C@@]34C=CC(=O)C[C@@H]3Oc1c24
Compound: Trp-Gly
SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(O)=O
Compound: Trp-Leu
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O
Compound: Trp-Lys
SMILES: NCCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O
Compound: Trp-Phe
SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: dichlofluanid
SMILES: CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1
Compound: Trp-Trp
SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: Trp-Val
SMILES: CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O
Compound: Trp-Tyr
SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: Tyr-Ala
SMILES: C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Compound: natamycin
SMILES: [H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)\C=C\[C@H]1O2)O3
Compound: 1-dodecylguanidine
SMILES: CCCCCCCCCCCCNC(N)=N
Compound: Tyr-Gln
SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: Tyr-Glu
SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-Gly
SMILES: CC(=O)N[C@@H]1[C@@H](O)[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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[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](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)OC1NCC(O)=O
Compound: 1-dodecylguanidine(1+)
SMILES: CCCCCCCCCCCCNC(N)=[NH2+]
Compound: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-Gly
SMILES: CC(=O)N[C@@H]1[C@@H](O)[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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[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](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)OC1NCC(O)=O
Compound: 1-dodecylguanidine acetate
SMILES: CC(O)=O.CCCCCCCCCCCCNC(N)=N
Compound: neamine
SMILES: NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Compound: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-Gly
SMILES: CC(=O)N[C@@H]1[C@@H](O)[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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[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](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)OC1NCC(O)=O
Compound: 1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine(1-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: N-{alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc}-DHPE
SMILES: [H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCC\N=C/[C@H](NC(C)=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[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](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO)OCCCCCCCCCCCCCCCC
Compound: (223)RaCl2
SMILES: Cl[223Ra]Cl
Compound: 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine(1-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: fluticasone furoate
SMILES: [H][C@@]12C[C@@H](C)[C@](OC(=O)c3ccco3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
Compound: 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phospho-L-serine(1-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine(1-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O
Compound: isocaproic acid
SMILES: CC(C)CCC(O)=O
Compound: isocaproate
SMILES: CC(C)CCC([O-])=O
Compound: 1,2-dioleoyl-sn-glycero-3-phospho-L-serine(1-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O
Compound: Neburon
SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
Compound: methyl N-acetylvalinate
SMILES: COC(=O)C(NC(C)=O)C(C)C
Compound: N-{alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc}-DHPE
SMILES: [H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCC\N=C/[C@H](NC(C)=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO)OCCCCCCCCCCCCCCCC
Compound: AOPE
SMILES: [H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC(=O)CON)OCCCCCCCCCCCCCCCC
Compound: N-{alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc}-AOPE
SMILES: [H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC(=O)CONC1O[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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[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](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OCCCCCCCCCCCCCCCC
Compound: nedocromil
SMILES: CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(O)=O)C(O)=O
Compound: L-685,458
SMILES: CC(C)C[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Compound: aclacinomycin N(1+)
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
Compound: patulin
SMILES: OC1OCC=C2OC(=O)C=C12
Compound: 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: aclacinomycin Y(1+)
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
Compound: nedocromil sodium
SMILES: [Na+].[Na+].CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C([O-])=O)C([O-])=O
Compound: 1-oleoyl-2-myristoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(O)=O
Compound: tetracenomycin F1(1-)
SMILES: Cc1c(C([O-])=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12
Compound: SureCN668028
SMILES: COc1cccc(C(O)=O)c1CC#N
Compound: 1-(gamma-linolenoyl)-sn-glycero-3-phosphate
SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@@H](O)COP(O)(O)=O
Compound: tetracenomycin D3(1-)
SMILES: Cc1c(C([O-])=O)c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12
Compound: methyl (2E)-1,3-benzothiazol-2(3H)-ylidene(cyano)acetate
SMILES: COC(=O)C(\C#N)=C1/Nc2ccccc2S1
Compound: 1-(gamma-linolenoyl)-2-oleoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(O)(O)=O
Compound: 1-oleoyl-2-icosanoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O
Compound: 1-arachidonoyl-sn-glycerol 3-phosphate(2-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP([O-])([O-])=O
Compound: 1-icosanoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
Compound: nefazodone
SMILES: CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1
Compound: 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP([O-])([O-])=O
Compound: 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-myristoyl-2-oleoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: dithiophosphoric acid
SMILES: OP(O)(S)=S
Compound: 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(14-)
SMILES: [O-]P([O-])(=O)O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O
Compound: 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate(13-)
SMILES: [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O
Compound: 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione
SMILES: O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
Compound: guanosine 2'-monophosphate
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O
Compound: nefazodone hydrochloride
SMILES: Cl.CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1
Compound: cysteamine S-phosphate
SMILES: NCCSP(O)(O)=O
Compound: d(pT)3
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(O)=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Compound: O(4)-phosphonatotyrosine(2-)
SMILES: [NH3+]C(Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O
Compound: O(4)-phosphotyrosine
SMILES: NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O
Compound: 4',6,7-trihydroxyisoflavone
SMILES: Oc1ccc(cc1)-c1coc2cc(O)c(O)cc2c1=O
Compound: N-isovaleryl-L-homoserine lactone
SMILES: CC(C)CC(=O)N[C@H]1CCOC1=O
Compound: O(4)-phospho-D-tyrosine
SMILES: N[C@H](Cc1ccc(OP(O)(O)=O)cc1)C(O)=O
Compound: nelfinavir
SMILES: Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Compound: homoeriodictyol
SMILES: COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1
Compound: 5'-d[CTGCCTTCAG]-3'
SMILES: Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)O2)c(=O)[nH]c1=O
Compound: 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphocholine
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])COC(=O)CCCCCCCCCCCCCCCCC
Compound: 1-lauroyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-lauroyl-2-arachidonoyl-sn-glycero-3-phosphocholine
SMILES: O=C(O[C@](COC(=O)CCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])[H])CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: 1-icosanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
Compound: nelfinavir mesylate
SMILES: CS(O)(=O)=O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Compound: 1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphocholine
SMILES: O=C(O[C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])[H])CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: 1-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+]
Compound: (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: alpha-L-Rhap-(1->3)-[alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->4)]-alpha-D-Glcp-(1->2)-alpha-D-GlcpO[CH2]5NH2
SMILES: C[C@@H]1O[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@@H](CO)O[C@@H]4OCCCCCN)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: N-(4-coumaroyl)-L-homoserine lactone
SMILES: Oc1ccc(C=CC(=O)N[C@H]2CCOC2=O)cc1
Compound: 1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->3)-beta-D-GalpNAc-(1->4)-alpha-D-Glcp-(1->4)]-beta-D-GalpNAc-(1->3)-alpha-D-ManpO[CH2]5NH2
SMILES: CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OCCCCCN)[C@H]2O)[C@H](NC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: O([C@@H](COP(=O)(OCC[NH3+])[O-])COC(CCCCCCC/C=C\CCCCCCCC)=O)C(CCCCCCC/C=C\C/C=C\CCCCC)=O
Compound: 2-N-acetyl-alpha-D-glucosaminopyranosyl-(1->3)-2-N-acetyl-6-(5-aminopentyl phosphoryl)-alpha-D-glucosaminopyranosyl-(1->2)-(2R)-3-hydroxypropanoate
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](COP(O)(=O)OCCCCCN)O[C@H](O[C@H](CO)C(O)=O)[C@@H]1O
Compound: Nemorensine
SMILES: CC1C[C@]2(C)CC(=O)O[C@@H]3CCN4CC[C@H](COC(=O)[C@]1(C)O2)[C@H]34
Compound: 2-N-acetyl-alpha-D-glucosaminopyranosyl-(1->3)-2-N-acetyl-6-(5-aminopentyl phosphoryl)-alpha-D-glucosaminopyranosyl-(1->2)-(2R)-3-hydroxypropanoate dimer
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](COP(O)(=O)OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](COP(O)(=O)OCCCCCN)O[C@H](O[C@H](CO)C(O)=O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)O[C@H](O[C@H](CO)C(O)=O)[C@@H]1O
Compound: alpha-L-Rhap-(1->3)-[alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->4)]-alpha-D-Glcp-(1->2)-alpha-D-Glcp
SMILES: C[C@@H]1O[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)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->3)-beta-D-GalpNAc-(1->4)-alpha-D-Glcp-(1->4)]-beta-D-GalpNAc-(1->3)-alpha-D-Manp
SMILES: CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](NC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: alpha-L-Rhap-(1->3)-beta-D-Glcp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: beta-D-Galp-(1->4)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)]-alpha-D-Manp
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: [P-6-[CH2]5NH2]-alpha-D-GlcpNAc-(1->3)-[P-6-[CH2]5NH2]-alpha-D-GlcpNAc-(1->2)-D-GroA
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)OCCCCCN)O[C@@H]1O[C@H]1[C@H](O)[C@@H](COP(O)(=O)OCCCCCN)O[C@H](O[C@H](CO)C(O)=O)[C@@H]1NC(C)=O
Compound: 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[NH3+]
Compound: Tyr-Gly
SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(O)=O
Compound: Tyr-Gly-Gly
SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(O)=O
Compound: rhamnetin
SMILES: COc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Compound: Tyr-Ile
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Compound: (-)-anaferine
SMILES: [H][C@@]1(CCCCN1)CC(=O)C[C@@]1([H])CCCCN1
Compound: neocarlinoside
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1
Compound: Tyr-Leu
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Compound: Tyr-Lys
SMILES: NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Compound: Tyr-Phe
SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: Tyr-Trp
SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: Tyr-Val
SMILES: CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Compound: Val-Ala
SMILES: CC(C)[C@H](N)C(=O)N[C@@H](C)C(O)=O
Compound: Val-Asp
SMILES: CC(C)[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O
Compound: Val-Gln
SMILES: CC(C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Compound: Val-Glu
SMILES: CC(C)[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Val-Ile
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O
Compound: Val-Leu
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O
Compound: Val-Lys
SMILES: CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O
Compound: Val-Met
SMILES: CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O
Compound: Val-Phe
SMILES: CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: 1-lauroyl-2-palmitoyl-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCC
Compound: 1-palmitoyl-2-lauroyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
Compound: neoeriocitrin
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Compound: 1-palmitoyl-sn-glycero-3-phosphoserine(1-)
SMILES: O(C[C@@H](C(=O)[O-])[NH3+])P(=O)(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)O)[O-]
Compound: Val-Ser
SMILES: CC(C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O
Compound: Val-Tyr-Val
SMILES: CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(O)=O
Compound: 1-stearoyl-2-palmitoyl-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC
Compound: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: malvin
SMILES: COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoserine(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-palmitoyl-2-arachidonoyl-sn-glycero3-phosphoserine(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: peonidin chloride
SMILES: [Cl-].COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O
Compound: 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine
SMILES: O(P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)[O-])CC[N+](C)(C)C
Compound: petunidin chloride
SMILES: [Cl-].COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O
Compound: 1-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+]
Compound: vilanterol
SMILES: OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCOCc1c(Cl)cccc1Cl
Compound: 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: vilanterol(1+)
SMILES: OCc1cc(ccc1O)[C@@H](O)C[NH2+]CCCCCCOCCOCc1c(Cl)cccc1Cl
Compound: vilanterol trifenate
SMILES: OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCOCc1c(Cl)cccc1Cl
Compound: thymidylyl(3'-5')thymidylyl(3'-5')thymidine
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Compound: dabrafenib
SMILES: CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)-c1ccnc(N)n1
Compound: phleomycin D1
SMILES: [H][C@](C)(NC(=O)[C@@]([H])(NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@]([H])(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)[C@@H](O)[C@H](C)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCCC1=N[C@]([H])(CS1)c1nc(cs1)C(=O)NCCCCNC(N)=N
Compound: dabrafenib mesylate
SMILES: CS(O)(=O)=O.CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)-c1ccnc(N)n1
Compound: cerberin
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC(C)=O
Compound: Neoisostegane
SMILES: COc1cc2C[C@H]3COC(=O)[C@@H]3Cc3c(OC)c(OC)c(OC)cc3-c2cc1OC
Compound: 2-amino-5-chlorophenol
SMILES: Nc1ccc(Cl)cc1O
Compound: 3-dehydro-D-glucose-6-phosphate(2-)
SMILES: OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H]1O
Compound: 3,3'-neotrehalosadiamine(2+)
SMILES: [NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@@H]1O
Compound: 2-hydroxy-3-methoxybenzaldehyde 2-pyridylhydrazone
SMILES: COc1cccc(C=NNc2ccccn2)c1O
Compound: 5-bromo-4-chloro-3-indolyl beta-D-galactoside
SMILES: [H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)Oc1c[nH]c2ccc(Br)c(Cl)c12
Compound: N-[(5-acetyl-3-thienyl)methyl]-2-chloroacetamide semicarbazone
SMILES: CC(=NNC(N)=O)c1cc(CNC(=O)CCl)cs1
Compound: 2-amino-5-chloro-cis,cis-muconate 6-semialdehyde zwitterion
SMILES: [H]C(=O)C(\Cl)=C/C=C(/[NH3+])C([O-])=O
Compound: 4-nitrophenyl phthalimidoacetate
SMILES: [O-][N+](=O)c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1
Compound: 4-methyl-2-oxochromen-7-yl {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetate
SMILES: Cc1oc2cc(OCC(=O)Oc3ccc4c(C)cc(=O)oc4c3)ccc2c(=O)c1-c1ccc2OCCOc2c1
Compound: Neolinustatin
SMILES: CC[C@@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C#N
Compound: 4-[1-(benzylamino)ethylidene]-2-(2,4-dibromophenyl)-5-methyl-2,4-dihydropyrazol-3-one
SMILES: CC1=NN(C(=O)C1=C(C)NCc1ccccc1)c1ccc(Br)cc1Br
Compound: trans-2-icosenoyl-CoA
SMILES: CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 1-myristoyl-2-palmitoyl-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC
Compound: trans-2-docosenoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: trans-2-tetracosenoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 1-palmitoleoyl-sn-glycerol 3-phosphate
SMILES: [H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(O)=O
Compound: 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate
SMILES: [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: 1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate
SMILES: [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: 1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate
SMILES: [H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: 2,3-bis-O-phytanyl-sn-glycero-3-phospho-L-serine
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(O)(=O)OC[C@H](N)C(O)=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Compound: 1-oleoyl-2-lauroyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O
Compound: N(1)-methylpseudouridine 5'-monophosphate
SMILES: C=1N(C(NC(C1[C@@H]2O[C@H](COP(O)(=O)O)[C@H]([C@H]2O)O)=O)=O)C
Compound: N(3)-methylcytidine 5'-monophosphate residue
SMILES: CO[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(C)(O)=O)n1ccc(=N)n(C)c1=O
Compound: framycetin
SMILES: NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Compound: N(3)-methylcytidine 5'-monophosphate
SMILES: Cn1c(=N)ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1=O
Compound: tridecanoic-d25 acid
SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(O)=O
Compound: N(4)-acetylcytidine 5'-monophosphate residue
SMILES: CO[C@@H]1[C@@H](COP(C)(O)=O)O[C@H]([C@@H]1O)n1ccc(NC(C)=O)nc1=O
Compound: N(4)-acetylcytidine 5'-monophosphate
SMILES: CC(=O)Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Compound: 10-pentadecenoic acid
SMILES: [H]C(CCCC)=C([H])CCCCCCCCC(O)=O
Compound: cis-10-pentadecenoic acid
SMILES: CCCC\C=C/CCCCCCCCC(O)=O
Compound: neopine
SMILES: COC1=C2O[C@H]3[C@@H](O)CC=C4[C@H]5CC(C=C1)=C2[C@@]34CCN5C
Compound: trans-10-pentadecenoic acid
SMILES: CCCC\C=C\CCCCCCCCC(O)=O
Compound: aclacinomycin N
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
Compound: morin
SMILES: Oc1ccc(c(O)c1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Compound: aclacinomycin Y
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
Compound: (10Z)-heptadecenoic acid
SMILES: CCCCCC\C=C/CCCCCCCCC(O)=O
Compound: chrysin
SMILES: Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Compound: 1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: trans-10-heptadecenoic acid
SMILES: CCCCCC\C=C\CCCCCCCCC(O)=O
Compound: 10-heptadecenoic acid
SMILES: [H]C(CCCCCC)=C([H])CCCCCCCCC(O)=O
Compound: 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: neopinone
SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC=C35
Compound: 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phospho-L-serine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@H](N)C(O)=O
Compound: 1-oleoyl-2-nonadecanoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O
Compound: nonadecanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@H](N)C(O)=O
Compound: datiscetin
SMILES: Oc1cc(O)c2c(c1)oc(-c1ccccc1O)c(O)c2=O
Compound: linoelaidic acid
SMILES: CCCCC\C=C\C\C=C\CCCCCCCC(O)=O
Compound: (13Z,16Z)-docosadienoic acid
SMILES: CCCCC\C=C/C\C=C/CCCCCCCCCCCC(O)=O
Compound: 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)
SMILES: CCCCCC\C=C/CCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: Neoquassin
SMILES: COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O
Compound: 1-(10Z)-heptadecenoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)
SMILES: CCCCCC\C=C/CCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: (11Z)-octadecenoyl-CoA(4-)
SMILES: CCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC
Compound: (6Z)-octadecenoyl-CoA(4-)
SMILES: CCCCCCCCCCC\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCC\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O
Compound: N-[1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide
SMILES: CCCCCCCCCCCCCCCC(=O)NC(CN1CCOCC1)C(O)c1ccccc1
Compound: (1R,2R)-1-phenyl-2-palmitoylamino-3-morpholino-1-propanol
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccccc1
Compound: neoschaftoside
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)cc1
Compound: (1S,2S)-1-phenyl-2-palmitoylamino-3-morpholino-1-propanol
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CN1CCOCC1)[C@@H](O)c1ccccc1
Compound: 1-oleoyl-2-icosanoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(O)=O