MonarchInit/C3PO huggingface dataset:
Compound: tasisulam
SMILES: ClC1=CC=C(C(=O)NS(=O)(=O)C2=CC=C(Br)S2)C(Cl)=C1
Compound: 2-chloromaleylacetate
SMILES: [O-]C(=O)CC(=O)\C=C(\Cl)C([O-])=O
Compound: 2-methyl-cis,cis-muconate
SMILES: C(=C/C=C(\C(=O)[O-])/C)/C([O-])=O
Compound: 7-O-methyldeacetylisoipecoside(1+)
SMILES: [C@@]1([NH2+]CCC2=C1C=C(OC)C(=C2)O)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)(C=C)[H])[H])[H]
Compound: 6,7-O,O-bismethyldeacetylisoipecoside(1+)
SMILES: [C@@]1([NH2+]CCC2=C1C=C(OC)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)(C=C)[H])[H])[H]
Compound: (RS)-isococlaurinium
SMILES: [NH2+]1C(C2=C(CC1)C=C(C(=C2)OC)O)CC3=CC=C(C=C3)O
Compound: (RS)-7-O-methylcoclaurinium
SMILES: [NH2+]1C(C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C=C3)O
Compound: (S)-norprotosinomenium
SMILES: [NH2+]1[C@H](C2=C(CC1)C=C(C(=C2)OC)O)CC3=CC(=C(C=C3)OC)O
Compound: (R)-norprotosinomenium
SMILES: [NH2+]1[C@@H](C2=C(CC1)C=C(C(=C2)OC)O)CC3=CC(=C(C=C3)OC)O
Compound: (S)-6-O-methylnorprotosinomenium
SMILES: [NH2+]1[C@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC(=C(C=C3)OC)O
Compound: (R)-6-O-methylnorprotosinomenium
SMILES: [NH2+]1[C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC(=C(C=C3)OC)O
Compound: 3-methyl-cis,cis-muconate
SMILES: C(=C\C(=C/C(=O)[O-])\C)\C([O-])=O
Compound: 5-methylsalicylate
SMILES: [O-]C(=O)C1=CC(=CC=C1O)C
Compound: 4-methylsalicylate
SMILES: [O-]C(=O)C1=CC=C(C=C1O)C
Compound: 3-methylsalicylate
SMILES: [O-]C(=O)C1=CC=CC(=C1O)C
Compound: 4-chlorosalicylate
SMILES: [O-]C(=O)C1=CC=C(C=C1O)Cl
Compound: 3-chlorosalicylate
SMILES: [O-]C(=O)C1=CC=CC(=C1O)Cl
Compound: cis-2-methyl-4-carboxylatomethylenebut-2-en-1,4-olide(1-)
SMILES: C=1(C(O\C(\C1)=C\C(=O)[O-])=O)C
Compound: trans-2-methyl-4-carboxylatomethylenebut-2-en-1,4-olide(1-)
SMILES: O1/C(/C=C(C1=O)C)=C\C(=O)[O-]
Compound: ALX 5407 hydrochloride
SMILES: C=1C(=CC=CC1)C=2C=CC(=CC2)O[C@H](CCN(C)CC(O)=O)C=3C=CC(=CC3)F.Cl
Compound: 3-iodothyronamine(1+)
SMILES: [NH3+]CCC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1
Compound: GMGT-0
SMILES: C1OCCC(CCCC(CCCC(CCCC2CCC(CCCC(CCCC(CCCC(CCOC(CO)COCCC(CCCC(CCCC(CCCC(CCC(CCCC(CCCC(CCCC(CCOC1CO)C)C)C)CC2)C)C)C)C)C)C)C)C)C)C)C
Compound: quercetin 3-beta-gentiobioside(2-)
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C([O-])C=C([O-])C3)C4=CC(O)=C(O)C=C4)CO[C@@]5(O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[H]
Compound: norfluorocurarine
SMILES: C=12[C@@]3([C@H]4[NH+](CC3)C\C(\[C@@](C1C=O)(C4)[H])=C\C)C5=CC=CC=C5N2
Compound: vosaroxin
SMILES: CN[C@H]1CN(C[C@@H]1OC)C1=NC2=C(C=C1)C(=O)C(=CN2C1=NC=CS1)C(O)=O
Compound: 18-hydroxynorfluorocurarine
SMILES: C=12[C@@]3([C@H]4[NH+](CC3)C\C(\[C@@](C1C=O)(C4)[H])=C\CO)C5=CC=CC=C5N2
Compound: (19E)-cur-19-en-17-al(1+)
SMILES: [C@]12([C@@]3([C@H]4[NH+](CC3)C\C(\[C@@]([C@@]1([H])C=O)(C4)[H])=C\C)C5=CC=CC=C5N2)[H]
Compound: 4,6-dinitroguaiacol
SMILES: COC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O
Compound: 8-methyl-4-methylidenenon-7-en-2-one
SMILES: CC(C)=CCCC(=C)CC(C)=O
Compound: 4-sulfanyloctan-1-ol
SMILES: CCCCC(S)CCCO
Compound: 2,11-tetradecadienal
SMILES: [H]C(=O)C=C([H])CCCCCCCC([H])=CCC
Compound: PF-06409577
SMILES: OC(=O)C1=CNC2=C1C=C(C(Cl)=C2)C1=CC=C(C=C1)C1(O)CCC1
Compound: CP2
SMILES: CC(C)C1C(=NC(CC2=CC=C(C=C2)O)C(=NC(CC(=N)O)C(=NC(C(C)O)C(=NC(CCCNC(=N)N)C(=NC(CO)C(=NCC(=NC(CC3=CNC4=CC=CC=C34)C(=NC(CCCNC(=N)N)C(=NC(CC5=CNC6=CC=CC=C56)C(=NC(CC7=CC=C(C=C7)O)C(=NC(C(C)O)C(=NC(CSCC(C(C(CC(=O)O)NNC(CC8=CC=C(C=C8)O)C(=N1)O)=O)=O)C(=O)O)O)O)O)O)O)O)O)O)O)O)O)O
Compound: beta-Nicotinamide mononucleotide
SMILES: C1=CC(=C[N+](=C1)[C@@]2([C@@]([C@@]([C@@](COP(O)([O-])=O)([H])O2)([H])O)([H])O)[H])C(=N)O
Compound: SH-1280
SMILES: COC1=CC=C(C=C1OC)[C@H](C)C(=O)C1=CC=C2OC(C)(C)C=CC2=C1OC
Compound: SH-1242
SMILES: COC1=CC=C(CC(=O)C2=CC=C3OC(C)(C)C=CC3=C2OC)C=C1OC
Compound: PRT382
SMILES: C1=C(C(=CC=C1C(O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C=C3)\C(\N=CN4)=N\OC)O)O)Cl)Cl
Compound: SKF-81297
SMILES: C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3.Br
Compound: GSK-256066
SMILES: CC1=CC(=CC/2=C1NC=C(\C2=N\C=3C=CC=C(C3)OC)C(=N)O)S(C4=CC=CC(=C4)C(N(C)C)=O)(=O)=O
Compound: GW5074
SMILES: C1=CC2=C(C=C1I)/C(=C(\[H])/C3=CC(=C(C(=C3)Br)O)Br)/C(=N2)O
Compound: GS-5759
SMILES: CC1=CC(=CC/2=C1NC=C(\C2=N\C=3C=CC=C(C3)OC)C(=N)O)S(C4=CC=CC(=C4)C(NC5=CC=C(C#CCCCNC[C@](C=6C=CC(=C7C6C=CC(=N7)O)O)([H])O)C=C5)=O)(=O)=O
Compound: GSK046
SMILES: C[C@H](OC1=CC(=CC(F)=C1NC(C)=O)C(=O)N[C@H]1CC[C@H](O)CC1)C1=CC=CC=C1
Compound: Ono-AE1-329
SMILES: COCC1=CC=CC=C1CCC(/C=C/C2C(CC(=O)C2SCCCSCC(=O)O)O)O
Compound: A38
SMILES: C1CC(CCN1)C2=CN3C(C=C2)=NC=C3C(NC4=CC=CC=C4Cl)=O
Compound: bis(2-hydroxyethyl) terephthalate
SMILES: C=1C=C(C=CC1C(=O)OCCO)C(=O)OCCO
Compound: AZD5153
SMILES: COC1=NN=C2C=CC(=NN12)N1CCC(CC1)C1=CC=C(OCCN2CCN(C)C(=O)[C@H]2C)C=C1
Compound: 3-oxoisohexanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(C(C)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: SF2523
SMILES: O=C1C=C(OC2=C1SC=C2C1=CC2=C(OCCO2)C=C1)N1CCOCC1
Compound: evofosfamide
SMILES: CN1C(COP(=O)(NCCBr)NCCBr)=CN=C1[N+]([O-])=O
Compound: aldoxorubicin
SMILES: CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N/NC(=O)CCCCCN6C(=O)C=CC6=O)/CO)O)N)O
Compound: enitociclib
SMILES: COC1=C(C=CC(F)=C1)C1=CC(NC2=NC=CC(CS(C)(=N)=O)=C2)=NC=C1F
Compound: MCC950
SMILES: CC(C)(O)C1=COC(=C1)S(=O)(=O)NC(=O)NC1=C2CCCC2=CC2=C1CCC2
Compound: Withanone
SMILES: O1[C@H]2[C@]3([C@]4([C@@]([C@](O)(CC4)[C@@H]([C@@]5(OC(=O)C(=C(C5)C)C)[H])C)(CC[C@@]3([C@@]6([C@@](O[H])([C@@H]12)CC=CC6=O)C)[H])C)[H])[H]
Compound: Digoxin-d3
SMILES: OC12C3C(C4(C(CC3)CC(OC5OC(C(OC6OC(C(OC7OC(C(O)C(O)C7)C)C(O)C6)C)C(O)C5)C)CC4)C)CC(O)C1(C(CC2)C=8C(OC(=O)C8[2H])([2H])[2H])C
Compound: Withanoside V
SMILES: O[C@@H]1[C@@]2([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H]([C@@]5(OC(=O)C(=C(C5)C)C)[H])C)[H])(CC3)C)[H])(CC=C2C[C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)C1)[H])[H])C
Compound: Withanoside IV
SMILES: O[C@@H]1[C@@]2([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H]([C@@]5(OC(=O)C(=C(C5)C)CO)[H])C)[H])(CC3)C)[H])(CC=C2C[C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)C1)[H])[H])C
Compound: pluripotin
SMILES: CN1N=C(C)C=C1NC1=NC=C2CN(C(=O)N(C)C2=N1)C1=C(C)C=CC(NC(=O)C2=CC(=CC=C2)C(F)(F)F)=C1
Compound: SCH529074
SMILES: CN(C)CCCNC1=NC(=NC2=CC=CC=C21)CN3CCN(CC3)C(C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl
Compound: capmatinib
SMILES: CNC(=O)C1=C(F)C=C(C=C1)C1=NN2C(CC3=CC4=C(C=C3)N=CC=C4)=CN=C2N=C1
Compound: serdemetan
SMILES: C1=CC=C2C(=C1)C(CCNC3=CC=C(C=C3)N=C4C=CNC=C4)=CN2
Compound: SNX-2112
SMILES: CC1(C)CC2=C(C(C1)=O)C(C(F)(F)F)=NN2C=3C=CC(=C(C3)NC4CCC(CC4)O)C(=N)O
Compound: Pac-1
SMILES: C=CCC=1C=CC=C(\C(\[H])=N\N=C(\CN2CCN(CC2)CC3=CC=CC=C3)/O)C1O
Compound: Obatoclax
SMILES: CC1=CC(=C(N1)/C=C\2/C(=C/C(=C/3\C=C4C=CC=CC4=N3)/N2)OC)C
Compound: DBeQ
SMILES: C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)NCC4=CC=CC=C4
Compound: 8-epiiridodial lactol
SMILES: [H][C@]12CC[C@@H](C)[C@@]1([H])[C@H](O)OC=C2C
Compound: KHS101
SMILES: CC(C)CNC1=NC(=NC=C1)NCC2=CSC(=N2)C3=CC=CC=C3.Cl
Compound: FK866
SMILES: C1CN(CCC1CCCCNC(=O)/C=C/C2=CN=CC=C2)C(=O)C3=CC=CC=C3.Cl
Compound: tirbanibulin
SMILES: O=C(CC1=NC=C(C=C1)C1=CC=C(OCCN2CCOCC2)C=C1)NCC1=CC=CC=C1
Compound: CHM-1
SMILES: C1OC2=C(O1)C=C3C(=C2)C(=O)C=C(N3)C4=CC=CC=C4F
Compound: ramipril(1-)
SMILES: [H][C@@]12CCC[C@]1([H])N([C@@H](C2)C([O-])=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC
Compound: ramiprilat(1-)
SMILES: [H][C@@]12CCC[C@]1([H])N([C@@H](C2)C([O-])=O)C(=O)[C@H](C)[NH2+][C@@H](CCC1=CC=CC=C1)C([O-])=O
Compound: ramipril dioxopiperazine
SMILES: N12[C@@]3([C@](C[C@H]1C(N([C@H](C2=O)C)[C@@H](C(=O)OCC)CCC=4C=CC=CC4)=O)(CCC3)[H])[H]
Compound: ramiprilat dioxopiperazine(1-)
SMILES: N12[C@@]3([C@](C[C@H]1C(N([C@H](C2=O)C)[C@@H](C(=O)[O-])CCC4=CC=CC=C4)=O)(CCC3)[H])[H]
Compound: 2-chlorobenzoacetamide
SMILES: C=1(C(=CC=CC1)C(C(=O)N)=O)Cl
Compound: N(alpha),N(alpha)-dimethyl-L-tryptophan zwitterion
SMILES: C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])[NH+](C)C
Compound: (2S)-3-chloro-1,2-propanediol
SMILES: O[C@@](CO)(CCl)[H]
Compound: dec-9-ene-1,2-diol
SMILES: C=CCCCCCCC(CO)O
Compound: (R)-styrene glycol
SMILES: [C@@H](C1=CC=CC=C1)(CO)O
Compound: (S)-styrene glycol
SMILES: [C@H](C1=CC=CC=C1)(CO)O
Compound: cyclohex-3-ene-1,2-diol
SMILES: C1CC(C(C=C1)O)O
Compound: SB-743921
SMILES: CC(C)[C@@H](N(CCCN)C(=O)C1=CC=C(C)C=C1)C1=C(CC2=CC=CC=C2)C(=O)C2=C(O1)C=C(Cl)C=C2
Compound: 4(R),8-dimethylnonanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC[C@@H](CCCC(C)C)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (3S,7Z)-3-hydroxytetradec-7-enoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCC/C=C\CCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: (3R)-3,4-dimethyl-2-oxopentanoate
SMILES: [C@H](C(C([O-])=O)=O)(C(C)C)C
Compound: 2'-chloro-deoxyadenosine 5'-monophosphate(2-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3Cl
Compound: 2'-chloro-deoxyguanosine 5'-monophosphate(2-)
SMILES: C1(=O)NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3Cl)N
Compound: 2'-chloro-deoxyinosine 5'-monophosphate(2-)
SMILES: N1(C2=C(C(NC=N2)=O)N=C1)[C@@H]3O[C@H](COP([O-])([O-])=O)[C@H]([C@H]3Cl)O
Compound: 4(R),8-dimethyl-trans-2-nonenoyl-CoA (4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(\C=C\[C@@H](CCCC(C)C)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: N-methyl-quinidine
SMILES: O([C@]([C@@]1([N+]2(C([C@@]([C@](C1([H])[H])(C(C2([H])[H])([H])[H])[H])(C(=C([H])[H])[H])[H])([H])[H])C([H])([H])[H])[H])(C3=C4C(=NC(=C3[H])[H])C(=C(C(OC([H])([H])[H])=C4[H])[H])[H])[H])[H]
Compound: SNC-80
SMILES: [H][C@@](N1C[C@@H](C)N(CC=C)C[C@@H]1C)(C1=CC=C(C=C1)C(=O)N(CC)CC)C1=CC(OC)=CC=C1
Compound: stibavirin
SMILES: OC(=O)\C=C\C1=CC=CC(=C1)[Sb](O)(O)=O
Compound: N,N-dimethylcyclohexylaminium
SMILES: C1CCCCC1[NH+](C)C
Compound: (S)-3-hydroxy-5-oxohexanoate
SMILES: CC(C[C@@H](CC(=O)[O-])O)=O
Compound: N-acetylneuraminate 9-phosphate(3-)
SMILES: [C@@H]1([C@@](OC(C([O-])=O)(O)C[C@@H]1O)([C@@H]([C@@H](COP([O-])([O-])=O)O)O)[H])NC(C)=O
Compound: aldehydo-D-mannose 6-phosphate(2-)
SMILES: C(=O)([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])[H]
Compound: 2-trans,6-trans,10-trans-geranylgeranyl-triacetate lactone
SMILES: C(/C=C(/CC\C=C(\CC/C=C(\C)/CCC=C(C)C)/C)\C)C1=C(C=C(OC1=O)C)O
Compound: (S)-2-trans,6-trans,10-trans-epoxygeranylgeranyl-triacetate lactone
SMILES: C(/C=C(/CC\C=C(\CC/C=C(\C)/CC[C@H]1C(C)(O1)C)/C)\C)C2=C(C=C(OC2=O)C)O
Compound: sartorypyrone F
SMILES: C(/C=C(/CC[C@@]1([C@@]2([C@](C(C)([C@](CC2)(O)[H])C)(CCC1=C)[H])C)[H])\C)C3=C(C=C(OC3=O)C)O
Compound: sartorypyrone G
SMILES: C(/C=C(/CC[C@@]1([C@@]2([C@](C(C)([C@](CC2)(OC(=O)C)[H])C)(CCC1=C)[H])C)[H])\C)C3=C(C=C(OC3=O)C)O
Compound: N(2)-[(3R)-3-hydroxyhexadecanoyl]-glycinate
SMILES: C(CCCCCCCCCC)CC[C@H](CC(NCC([O-])=O)=O)O
Compound: N(2)-[(3R)-3-(hexadecanoyloxy)hexadecanoyl]-glycinate
SMILES: C(CCCCCCCCCC)CC[C@H](CC(NCC([O-])=O)=O)OC(=O)CCCCCCCCCCCCCCC
Compound: 17,18-epoxy-17-hydroxycur-19-ene(1+)
SMILES: C1=CC=C2C(=C1)[C@]34CC[NH+]5CC6=CCOC([C@]([C@]6(C[C@@]35[H])[H])([C@@]4(N2)[H])[H])O
Compound: N-acetyl-Wieland-Gumlich aldehyde(1+)
SMILES: C1=CC=C2C(=C1)[C@]34CC[NH+]5CC6=CCOC([C@]([C@]6(C[C@@]35[H])[H])([C@@]4(N2C(C)=O)[H])[H])O
Compound: N-malonamoyl-Wieland-Gumlich aldehyde zwitterion
SMILES: C1=CC=C2C(=C1)[C@]34CC[NH+]5CC6=CCOC([C@]([C@]6(C[C@@]35[H])[H])([C@@]4(N2C(CC([O-])=O)=O)[H])[H])O
Compound: 3,4-difluorobenzylidene curcumin
SMILES: COC=1C=C(\C(\[H])=C(/[H])\C(CC(/C(=C(\[H])/C=2C=CC(=C(C2)O/C(=C(\[H])/C=3C=CC(=C(C3)F)F)/[H])O)/[H])=O)=O)C=CC1O
Compound: 2-Methylthio-ATP
SMILES: CSC1=NC(=C2C(=N1)N(C=N2)[C@]3([C@]([C@]([C@](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)([H])O3)([H])O)([H])O)[H])N.[Na+].[Na+].[Na+].[Na+]
Compound: GO-203
SMILES: C(CCN)CC(C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)C(CCC(=O)N)NC(=O)C(CS)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N.C(=O)(C(F)(F)F)O
Compound: 14(Z)-Tricosenoic acid
SMILES: CCCCCCCC/C(/[H])=C(/[H])\CCCCCCCCCCCCC(=O)O
Compound: isostrychnine(1+)
SMILES: O=C1N2[C@@H]3[C@@]4([C@H]5[NH+](CC4)C\C(\[C@H](C5)C3=CC1)=C\CO)C6=C2C=CC=C6
Compound: 10-hydroxystrychnine(1+)
SMILES: C1[C@@]2([NH+]3CC[C@@]42[C@]5(N(C=6C4=CC(=CC6)O)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]
Compound: beta-colubrine(1+)
SMILES: C1[C@@H]2[NH+]3CC[C@@]42[C@H]5N(C=6C4=CC(=CC6)OC)C(C[C@H]7[C@@H]5[C@@H]1C(=CCO7)C3)=O
Compound: 11-demethylbrucine(1+)
SMILES: C1[C@@H]2[NH+]3CC[C@@]42[C@H]5N(C=6C4=CC(=C(C6)O)OC)C(C[C@H]7[C@@H]5[C@@H]1C(=CCO7)C3)=O
Compound: brucine(1+)
SMILES: C1[C@@H]2[NH+]3CC[C@@]42[C@H]5N(C=6C4=CC(=C(C6)OC)OC)C(C[C@H]7[C@@H]5[C@@H]1C(=CCO7)C3)=O
Compound: 3-methyl-1-(methyldisulfanyl)but-2-ene
SMILES: CSSCC=C(C)C
Compound: HPI-1
SMILES: COCCOC(=O)C1=C(C)NC2=C(C1C1=CC=CC(O)=C1)C(=O)CC(C2)C1=CC=CC=C1OC
Compound: mescalinium
SMILES: COC1=CC(CC[NH3+])=CC(OC)=C1OC
Compound: 3,4-dihydroxy-5-methoxyphenethylaminium
SMILES: C1(=C(C=C(C=C1OC)CC[NH3+])O)O
Compound: 5,6-dihydroxyindoline-2-carboxylic acid
SMILES: OC(=O)C1CC2=CC(O)=C(O)C=C2N1
Compound: 5,6-dihydroxyindoline-2-carboxylate
SMILES: OC1=C(O)C=C2NC(CC2=C1)C([O-])=O
Compound: leucodopachrome zwitterion
SMILES: OC1=C(O)C=C2[NH2+][C@@H](CC2=C1)C([O-])=O
Compound: 5-hydroxydopaminium
SMILES: OC1=C(O)C=C(CC[NH3+])C=C1O
Compound: 4-hydroxy-3,5-dimethoxyphenethylaminium
SMILES: OC1=C(OC)C=C(CC[NH3+])C=C1OC
Compound: 3-hydroxy-4,5-dimethoxyphenethylaminium
SMILES: O(C1=C(O)C=C(CC[NH3+])C=C1OC)C
Compound: N,N-dimethyltyraminium
SMILES: C=1C=C(C=CC1O)CC[NH+](C)C
Compound: epinine cation
SMILES: C=1(C=C(C(O)=CC1)O)CC[NH2+]C
Compound: N,N-dimethyldopaminium
SMILES: C=1(C=C(C(O)=CC1)O)CC[NH+](C)C
Compound: N-methyl-3-methoxytyraminium
SMILES: C1(=CC(=CC=C1O)CC[NH2+]C)OC
Compound: N,N-dimethyl-3-methoxytyraminium
SMILES: C1(=CC(=CC=C1O)CC[NH+](C)C)OC
Compound: N-methyl-3,4-dihydroxy-5-methoxyphenethylaminium
SMILES: C1(=C(C=C(C=C1OC)CC[NH2+]C)O)O
Compound: N,N-dimethyl-3,4-dihydroxy-5-methoxyphenethylamium
SMILES: C1(=C(C=C(C=C1OC)CC[NH+](C)C)O)O
Compound: N-methyl-4-hydroxy-3,5-dimethoxyphenethylaminium
SMILES: C1(=C(C=C(C=C1OC)CC[NH2+]C)OC)O
Compound: N,N-dimethyl-4-hydroxy-3,5-dimethoxyphenethylaminium
SMILES: C1(=C(C=C(C=C1OC)CC[NH+](C)C)OC)O
Compound: N-methyl-3-hydroxy-4,5-dimethoxyphenethylaminium
SMILES: C1(=C(C=C(C=C1OC)CC[NH2+]C)O)OC
Compound: cholest-7-ene
SMILES: [H][C@@]1(CC[C@@]2([H])C3=CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Compound: N,N-dimethyl-3-hydroxy-4,5-dimethoxyphenethylaminium
SMILES: C1(=C(C=C(C=C1OC)CC[NH+](C)C)O)OC
Compound: N-methylmescalinium
SMILES: C[NH2+]CCC1=CC(OC)=C(OC)C(OC)=C1
Compound: N,N-dimethylmescalinium
SMILES: C1=C(CC[NH+](C)C)C=C(C(=C1OC)OC)OC
Compound: (+)-sativene
SMILES: [H][C@]12CC[C@]3([H])[C@@]1([H])[C@@H](CC[C@]3(C)C2=C)C(C)C
Compound: 7beta,14,16-trihydroxyconfertifolin
SMILES: [C@@]12(C3=C(C[C@H]([C@]2([C@](CCC1)(CO)C)[H])O)C(OC3)=O)CO
Compound: dideacetyl astellolide B
SMILES: [C@@]12(C3=C(C[C@H]([C@]2([C@](CCC1)(CO)C)[H])OC(=O)C=4C=CC(=CC4)O)C(OC3)=O)CO
Compound: dideacetyl astellolide A
SMILES: [C@@]12(C3=C(C[C@H]([C@]2([C@](CCC1)(CO)C)[H])OC(=O)C=4C=CC=CC4)C(OC3)=O)CO
Compound: hancockiamide D (1+)
SMILES: O(C1=C(O)C(OC)=CC(=C1)C[C@@H]2NC[C@H](CC3=CC=CC=C3)[NH2+]C2)C
Compound: hancockiamide A (1+)
SMILES: O=C(N1[C@H](C[NH2+][C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C(O)C(=C3)OC)/C=C/C4=CC=CC=C4
Compound: hancockiamide G (1+)
SMILES: O=C(N1[C@H](C[NH2+][C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C4OCOC4=C3)/C=C/C5=CC=CC=C5
Compound: tetralinoleoyl cardiolipin ketone(2-)
SMILES: [C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(OCC(COP(OC[C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)([O-])=O)=O)([O-])=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: hancockiamide H (1+)
SMILES: O1C2=C(OC)C=C(C[C@@H]3NC[C@H](CC4=CC=CC=C4)[NH2+]C3)C=C2OC1
Compound: N-propanoyltaurine(1-)
SMILES: C(CS([O-])(=O)=O)NC(CC)=O
Compound: (S,S)-drim-8-en-11-yl diphosphate(3-)
SMILES: C1(COP(OP([O-])([O-])=O)([O-])=O)=C(CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C
Compound: (S,S)-drim-8-en-11-ol
SMILES: C1(CO)=C(CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C
Compound: 8-Epiiridodial glucoside
SMILES: C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C
Compound: 3-oxopresphingofungin anion
SMILES: [C@H](C(C[C@H](/C=C/CCCC/C=C/CCCCCCC)O)=O)(C(=O)[O-])N
Compound: presphingofungin zwitterion
SMILES: [C@H]([C@H](C[C@H](/C=C/CCCC/C=C/CCCCCCC)O)O)(C(=O)[O-])[NH3+]
Compound: sphingofungin B1 zwitterion
SMILES: [C@H]([C@H](C[C@H](/C=C/CCCCCC[C@@H](CCCCCC)O)O)O)(C(=O)[O-])[NH3+]
Compound: sphingofungin B zwitterion
SMILES: [C@H]([C@H]([C@@H]([C@H](/C=C/CCCCCC[C@@H](CCCCCC)O)O)O)O)(C(=O)[O-])[NH3+]
Compound: sphingofungin C zwitterion
SMILES: [C@H]([C@H]([C@@H]([C@H](/C=C/CCCCCC[C@@H](CCCCCC)O)OC(=O)C)O)O)(C(=O)[O-])[NH3+]
Compound: decarboxy 3-dehydropresphingofungin zwitterion
SMILES: C(C(C[C@H](/C=C/CCCC/C=C/CCCCCCC)O)=O)[NH3+]
Compound: sphingofungin B2 zwitterion
SMILES: [C@H]([C@H]([C@@H]([C@H](/C=C/CCCC/C=C/CCCCCCC)O)O)O)(C(=O)[O-])[NH3+]
Compound: sphingofungin D zwitterion
SMILES: [C@H]([C@H]([C@@H]([C@H](/C=C/CCCCCC[C@@H](CCCCCC)O)O)O)O)(C(=O)[O-])NC(=O)C
Compound: sphingofungin C1 zwitterion
SMILES: [C@H]([C@H](C[C@H](/C=C/CCCCCC[C@@H](CCCCCC)O)OC(=O)C)O)(C(=O)[O-])[NH3+]
Compound: sphingofungin C2 zwitterion
SMILES: [C@H]([C@H]([C@@H]([C@H](/C=C/CCCC/C=C/CCCCCCC)OC(=O)C)O)O)(C(=O)[O-])[NH3+]
Compound: (-)-isosativene
SMILES: CC(C)[C@@H]1CC[C@]2([C@H]3[C@@H]1C[C@H](C3)C2=C)C
Compound: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(O)=C(O)C=C4)CO
Compound: CT3
SMILES: FC1=CN=C(C(=C1)C1=CC2=C(CN(C2)C(=O)CN2C=NC(=N2)C#N)C=C1)C(F)(F)F
Compound: S-23142
SMILES: FC1=CC(Cl)=C(OCC#C)C=C1N1C(=O)C2=C(CCCC2)C1=O
Compound: 2-methoxy-6-all-trans-heptaprenyl-1,4-benzoquinone
SMILES: C1=C(C(C(=CC1=O)OC)=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C
Compound: 3-demethylubiquinone-6(1-)
SMILES: C(C\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC=1C(C(=C([O-])C(C1C)=O)OC)=O)\C)\C)\C)\C)/C=C(/CCC=C(C)C)\C
Compound: 3-demethyl-ubiquinone-7(1-)
SMILES: C1(=C(C(C(=C(C1=O)OC)[O-])=O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C
Compound: 3-demethylubiquinone-8(1-)
SMILES: C1(=C(C(C(=C(C1=O)OC)[O-])=O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C
Compound: 3-demethylubiquinone-10(1-)
SMILES: C1(C(=C(C(C(=C1OC)[O-])=O)C)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)=O
Compound: ent-trachylobane
SMILES: [C@]12([C@]3(C1C[C@@]4(C2)[C@]([C@@]5(CCCC([C@]5(CC4)[H])(C)C)C)(C3)[H])[H])C
Compound: ent-trachyloban-3beta-ol
SMILES: [C@]12([C@]3(C1C[C@@]4(C2)[C@]([C@@]5(CC[C@H](C([C@]5(CC4)[H])(C)C)O)C)(C3)[H])[H])C
Compound: ent-(12E)-labda-8(17),12,14-triene
SMILES: [C@@H]1(C/C=C(\C)/C=C)C(=C)CC[C@]2([C@@]1(C)CCCC2(C)C)[H]
Compound: 16alpha-hydroxy-ent-kaurene
SMILES: C1[C@]2([C@@]3(CC[C@H]4[C@](C[C@]3(CC[C@@]2(C(CC1)(C)C)[H])C4)(C)O)[H])C
Compound: alpha-(hydroxymethyl)serine zwitterion
SMILES: C(C([O-])=O)(CO)(CO)[NH3+]
Compound: 6-O-desmethylmycophenolate
SMILES: O1CC=2C(=C(O)C(=C(O)C2C)C/C=C(/CCC([O-])=O)\C)C1=O
Compound: 4-farnesyl-3,5-dihydroxy-6-methoxylphthalide
SMILES: C=1(C(=C(C2=C(C1C)COC2=O)O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)OC
Compound: 9a-demethylmitomycin A
SMILES: C=12C(C(=C(C(C1N3[C@@]([C-]2COC(N)=O)([C@@]4([C@](C3)(N4)[H])[H])O)=O)C)OC)=O
Compound: 2-(methylaminoethyl)phosphonate zwitterion
SMILES: C[NH2+]CCP(O)([O-])=O
Compound: 2-(dimethylaminoethyl)phosphonate zwitterion
SMILES: C(P(=O)([O-])O)C[NH+](C)C
Compound: N-Acetylcysteine amide
SMILES: S(C([C@](N(C(=O)C([H])([H])[H])[H])(C(=O)N([H])[H])[H])([H])[H])[H]
Compound: 2-(aminomethyl)benzene-1,3-diol
SMILES: C=1(C(=C(C=CC1)O)CN)O
Compound: (-)-16-carbomethoxycleaviminium
SMILES: C1=CC2=C(C=C1)C=3CC[N+]4=CC(=C[C@@](C4)(C[C@H](C3N2)C(OC)=O)[H])CC
Compound: ammonium thiocyanate
SMILES: [NH4+].[S-]C#N
Compound: (15N)Ammonium (15N)thiocyanate
SMILES: [NH4+].N#C[S-]
Compound: (1RS,2SR,3RS,4SR)-3-(2-propenyl)-1,2,4-cyclopentanetriol 2-o-ethoxyethyl ether
SMILES: CCOCCOC1C(CC(C1C(=C)C)O)O
Compound: (2R)-N-[3'-(Methoxycarbonyl)propionyl]bornane-10,12-sultam
SMILES: CC1(C)[C@]2(CC[C@]31CS(N([C@]3(C2)[H])C(CCC(=O)OC)=O)(=O)=O)[H]
Compound: (2RS,3SR,4SR.5RS)-2,3 : 4,5-Diepoxyhexanamide
SMILES: C[C@]1([H])[C@]([H])([C@]2([H])[C@]([H])(C(=N)O)O2)O1
Compound: 11-hydroxystrychnine
SMILES: C1[C@@]2([NH+]3CC[C@@]42[C@]5(N(C=6C4=CC=C(C6)O)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]
Compound: alpha-colubrine(1+)
SMILES: C1[C@@]2([NH+]3CC[C@@]42[C@]5(N(C=6C4=CC=C(C6)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]
Compound: HELLO123
SMILES: C=1(C=C(C=CC1)CC)C=2C=CC=CC2
Compound: 2-methoxy-3-methyl-6-all-trans-heptaprenyl-1,4-benzoquinone
SMILES: O(C=1C(=O)C(C\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)/C)/C)/C)=C(C(=O)C1)C)C
Compound: (2S,2' S)-{N-[2'-(methyl)amino]-3'-methylbutanoyl}bornane-10,12-sultam
SMILES: CC(C)[C@@]([H])(C(N1[C@]2(C[C@@]3(CC[C@@]2(CS1(=O)=O)C3(C)C)[H])[H])=O)NC
Compound: 4'-phospho-dehydrooxetanocin(2-)
SMILES: C=1(N=CN=C2C1N=CN2[C@@]3(O[C@@]([C@H]3C=O)(COP([O-])(=O)[O-])[H])[H])N
Compound: 5'-deoxyadenosin-5'-yl radical
SMILES: [CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC=3C(N)=NC=NC23
Compound: 5-(methylthio)ribose 1-phosphate(2-)
SMILES: S(CC1OC(OP([O-])([O-])=O)[C@H](O)[C@@H]1O)C
Compound: UDP-N-acetyl-alpha-D-xylosamine
SMILES: C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)NC(=O)C)(=O)[O-])(=O)[O-]
Compound: 1'-carboxy-chondrochloren A(1-)
SMILES: [C@@H]([C@@H]([C@@H](/C=C(/C([C@H]([C@H]([C@@H](CCCC)C)O)C)=O)\C)OC)O)(C(N[C@H](CC=1C=C(C(=CC1)O)Cl)C(=O)[O-])=O)OC
Compound: 1'-carboxy-chondrochloren B(1-)
SMILES: [C@@H]([C@@H]([C@@H](/C=C(/C([C@H]([C@H]([C@@H](CCCC)C)O)C)=O)\C)OC)O)(C(N[C@H](CC=1C=C(C(=CC1)O)Cl)C(=O)[O-])=O)OCC
Compound: (S)-3-aminopiperidine-2,6-dione
SMILES: C1(NC([C@H](CC1)N)=O)=O
Compound: 3-amino-1,5-dihydropyridine-2,6-dione
SMILES: C1(NC(C(=CC1)N)=O)=O
Compound: 6-bromo-2-fluoro-3-(hexyloxy)phenol
SMILES: CCCCCCOC1=CC=C(Br)C(O)=C1F
Compound: 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]thiomorpholine 1,1-dioxide
SMILES: CC1(C)OB(OC1(C)C)C1=CC=C(CN2CCS(=O)(=O)CC2)C=C1
Compound: (5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)dihydrofuran-2(3H)-one
SMILES: COC1=C(C=CC(F)=C1F)C1C(C)[C@@](C)(OC1=O)C(F)(F)F
Compound: UDP-N-acetyl-alpha-D-galactosaminuronate(3-)
SMILES: [C@@H]1(N2C(NC(=O)C=C2)=O)O[C@H](COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)C([O-])=O)O)NC(C)=O)([O-])=O)([O-])=O)[C@H]([C@H]1O)O
Compound: 8-Epiiridodial glucoside tetraacetate
SMILES: C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC=C2C
Compound: D-ribitol 5-phosphate-(1->3)-N-acetyl-beta-D-galactosamine(2-)
SMILES: P(=O)([O-])(OC[C@H]([C@H]([C@H](CO)O)O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O)NC(C)=O
Compound: D-ribitol 5-phosphate-(5->1)-D-ribitol 5-phosphate-(1->3)-N-acetyl-beta-D-galactosamine(2-)
SMILES: P(=O)([O-])(OC[C@H]([C@H]([C@H](COP(=O)([O-])OC[C@H]([C@H]([C@H](CO)O)O)O)O)O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O)NC(C)=O
Compound: S-[(2R)-succino]-L-cysteine(2-)
SMILES: C(C([O-])=O)[C@H](C([O-])=O)SC[C@H]([NH3+])C([O-])=O
Compound: (2R)-S-succinyl-2-(hydroxyimino)ethanethiol(2-)
SMILES: ON=CCS[C@H](CC([O-])=O)C([O-])=O
Compound: N-hydroxymethanethioamide
SMILES: ONC=S
Compound: fluquinometoate
SMILES: COCCOC(=O)C1=CN(C2CC2)C2=CC(Cl)=C(F)C=C2C1=O
Compound: desmethylrestrictinol
SMILES: C(C/C=C/C=C/C=C(/[C@H]1[C@@H]([C@H]([C@H](CO1)C)O)O)\C)C
Compound: restrictinol
SMILES: C(C/C=C/C=C/C=C(/[C@H]1[C@@H]([C@H]([C@H](CO1)C)OC)O)\C)C
Compound: restricticin
SMILES: C(C/C=C/C=C/C=C(/[C@H]1[C@@H]([C@H]([C@H](CO1)C)OC)OC(C[NH3+])=O)\C)C
Compound: stromemycin aglycone(1-)
SMILES: C=1(C(=C(C=C(C1)O)C/C=C/C=C/CCCC)C(=O)OC=2C=C(C(=C(C2)C/C=C/C=C/CCCC)C([O-])=O)O)O
Compound: stromemycin(1-)
SMILES: C=1(C(=C(C=C(C1C2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C/C=C/C=C/CCCC)C(=O)OC=3C=C(C(=C(C3)C/C=C/C=C/CCCC)C([O-])=O)O)O
Compound: 4-oxopentanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC(C)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 4-hydroxypentanoate
SMILES: OC(CCC([O-])=O)C
Compound: 4-hydroxypentanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC(C)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: pent-2-enoate
SMILES: [H]C(CC)=CC([O-])=O
Compound: pent-3-enoate
SMILES: [H]C(CC([O-])=O)=CC
Compound: pent-3-enoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CC=CC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 4-phosphopentanoyl-CoA(6-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC(OP([O-])([O-])=O)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: glycerol 1-phosphate(2-)
SMILES: OCC(O)COP([O-])([O-])=O
Compound: 4-hydroxyhexanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC(CC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 4-phosphohexanoyl-CoA(6-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC(OP([O-])([O-])=O)CC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 3-hydroxyhexanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 4-hydroxydecanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC(CCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 4-phosphodecanoyl-CoA(6-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC(OP([O-])([O-])=O)CCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 1-(14-methyl-hexadecanoyl)-2-(12-methyl-tetradecanoyl)-sn-glycero-3-phospho-1'-(3'-O-L-lysyl)-sn-glycerol(1+)
SMILES: C([C@H](CCCC[NH3+])[NH3+])(=O)OC[C@@H](COP(OC[C@H](OC(CCCCCCCCCCC(CC)C)=O)COC(CCCCCCCCCCCCC(CC)C)=O)(=O)[O-])O
Compound: 1-(14-methyl-hexadecanoyl)-2-(12-methyl-tetradecanoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)
SMILES: O(P(=O)(OC[C@H](CO)O)[O-])C[C@H](OC(CCCCCCCCCCC(CC)C)=O)COC(CCCCCCCCCCCCC(CC)C)=O
Compound: bifemetstrobin
SMILES: CO\C=C(/OC1=CC(=CC=C1C)C1=CC=CC=C1)C(=O)OC
Compound: ZG-2291
SMILES: OC(=O)CNC(=O)C1=NC=C(C=C1O)C1=CC(=NO1)C1=CC(Cl)=CC=C1
Compound: 2-amino-3-oxo-octadecane-1-sulfonate
SMILES: CCCCCCCCCCCCCCCC([C@@H]([NH3+])CS(=O)(=O)[O-])=O
Compound: 2-amino-3-oxo-15-methylhexadecane-1-sulfonate
SMILES: CC(CCCCCCCCCCCC([C@@H]([NH3+])CS(=O)(=O)[O-])=O)C
Compound: 2-amino-3-hydroxy-octadecane-1-sulfonate
SMILES: CCCCCCCCCCCCCCCC([C@@H]([NH3+])CS(=O)(=O)[O-])O
Compound: gentamycin C2(+5)
SMILES: [NH3+][C@H](C)[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@@](O)(C)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1
Compound: gentamycin C2a
SMILES: C[C@H]([NH3+])[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@@](O)(C)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1
Compound: danuglipron
SMILES: OC(=O)C1=CC2=C(C=C1)N=C(CN1CCC(CC1)C1=NC(OCC3=C(F)C=C(C=C3)C#N)=CC=C1)N2C[C@@H]1CCO1
Compound: cinnamoylcocaine(1+)
SMILES: C=1(C=CC=CC1)\C=C\C(=O)O[C@@H]2[C@@H]([C@@H]3[NH+]([C@@H](C2)CC3)C)C(OC)=O
Compound: 2-amino-3-hydroxy-15-methylhexadecane-1-sulfonate
SMILES: CC(CCCCCCCCCCCC([C@@H]([NH3+])CS(=O)(=O)[O-])O)C
Compound: vitekwangin B
SMILES: [H]C(=O)C1=CC2=C(C(OC)=C(O)C=C2)[C@@]([H])([C@H]1CO)C1=CC(OC)=C(OC)C=C1
Compound: N(5)-dimethylallyl-FMNH2(2-)
SMILES: C=12NC(NC(C1N(C=3C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C3)C)C)CC=C(C)C)=O)=O
Compound: microeunicellene
SMILES: C=C1[C@@]2([H])CCC(C)=CCCC(C)=C[C@@]2([C@@H](CC1)C(C)C)[H]
Compound: (1Z,2Z,6E,10E)-pinacene
SMILES: CC(C1=CC=C(CCC=C(CCC=C(CC1)C)C)C)C
Compound: (Z)-2-aminoethene-1-SO-thioperoxolate
SMILES: N\C=C/S[O-]
Compound: (Z)-2-aminoethene-1-sulfonate
SMILES: N\C=C/S([O-])(=O)=O
Compound: 2-oxoethane-1-sulfonamide
SMILES: [H]C(=O)CS(N)(=O)=O
Compound: 2'-N-hydroxynocardicin C(1-)
SMILES: [C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)[O-])=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@H](C([O-])=O)[NH3+])NO)=O
Compound: 2'-N,N-dihydroxynocardicin C(1-)
SMILES: [C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)[O-])=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@H](C([O-])=O)[NH3+])N(O)O)=O
Compound: verticilla-3,7,11(12)-triene
SMILES: CC1(C)[C@]2(CCC(C)=C1CCC(C)=CCCC(C)=CC2)[H]
Compound: (Z)-2-aminoethene-1-sulfonic acid
SMILES: N\C=C/S(O)(=O)=O
Compound: 2-aminoethene-1-sulfonic acid
SMILES: [H]C(=CN)S(O)(=O)=O
Compound: 2-aminoethene-1-SO-thioperoxol
SMILES: [H]C(SO)=CN
Compound: (Z)-2-aminoethene-1-SO-thioperoxol
SMILES: N\C=C/SO
Compound: (2S,5S)-hexanediol
SMILES: C[C@H](O)CC[C@H](C)O
Compound: roxarsone (III)
SMILES: C=1C([As](O)O)=CC([N+](=O)[O-])=C(C1)[O-]
Compound: 4-hydroxy-3-nitrocyclohexa-2,5-dien-1-one
SMILES: C=1C(=O)C=C(C([O-])C1)[N+]([O-])=O
Compound: allylglycine
SMILES: NC(CC=C)C(O)=O
Compound: D-allylglycine
SMILES: N[C@H](CC=C)C(O)=O
Compound: 5,7-dibromo-L-tryptophan zwitterion
SMILES: C1(=CNC2=C1C=C(C=C2Br)Br)C[C@@H](C(=O)[O-])[NH3+]
Compound: 5,7-dibromo-indole-3-carbonitrile
SMILES: C1(=CNC2=C1C=C(C=C2Br)Br)C#N
Compound: 5,7-dibromo-indole-3-carbaldehyde
SMILES: C1(=CNC2=C1C=C(C=C2Br)Br)C=O
Compound: 2-Methylbutylamine
SMILES: NC[C@H](CC)C
Compound: 28-Norcyclomusalenone
SMILES: O=C1CC2C3(C4(C(C5(C(C(C(CCC(C(=C)C)C)C)CC5)(C)CC4)C)CC2)C3)CC1
Compound: trans-Geranylgeranylbixin
SMILES: O=C(OC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C=C\C(=C/C=C/C(=C\C=C\C=C(\C=C/C=C(\C=C/C(=O)OC)/C)/C)/C)\C
Compound: Dihydro-2,4-dimethyl-6-(1-methylpropyl)-4H-1,3,5-dithiazine
SMILES: S1C(NC(C)SC1C)C(CC)C
Compound: Synephrine acetonide
SMILES: O1C(N(C)C[C@H]1C2=CC=C(O)C=C2)(C)C
Compound: Mukoenine A
SMILES: OC1=C(C=2NC=3C=CC=CC3C2C=C1C)CC=C(C)C
Compound: Methyl 3,4,6-tri-O-galloyl-beta-D-glucopyranoside
SMILES: O=C(OC1C(OC(=O)C2=CC(O)=C(O)C(=C2)O)C(OC(C1O)OC)COC(=O)C3=CC(O)=C(O)C(=C3)O)C4=CC(O)=C(O)C(=C4)O
Compound: 4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol
SMILES: O=C[C@]12C3=C([C@@]4(C(C([C@@H](O)CC4)(C)C)CC3)C)CC[C@@]1([C@@H]([C@@H](CCC=C(C)C)C)CC2)C
Compound: 29-Norcycloartane-3,24-dione
SMILES: O=C1C(C2C3(C4(C(C5(C(C(C(CCC(=O)C(C)C)C)CC5)(C)CC4)C)CC2)C3)CC1)C
Compound: 4-Amino-1-piperidinecarboxylic acid
SMILES: O=C(O)N1CCC(N)CC1
Compound: N5-Carboxyaminoimidazole ribonucleotide
SMILES: P(=O)(OCC1OC(N2C(NC(=O)O)=CN=C2)C(C1O)O)(O)O
Compound: Isobutyl N-methylanthranilate
SMILES: O=C(OCC(C)C)C1=C(NC)C=CC=C1
Compound: Schleicherastatin 6
SMILES: O=C1C=C2[C@@](CC[C@@H](C2)O)(C)[C@@H]3[C@@H]1[C@H]4[C@](C([C@@H]([C@H](O)C[C@H](C(C)C)C)C)CC4)(C)CC3
Compound: 2-Methyl-1-methylthio-2-butene
SMILES: S(C/C(=C/C)/C)C
Compound: 4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione
SMILES: O=C1OC(=O)C=2C=CC=C3C2C1=C(C4=CC=CC=C4)C=C3
Compound: 16-methylheptadecanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCC(C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 18-methylnonadecanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCC(C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (+)-cis-carveol
SMILES: CC(=C)[C@H]1CC=C(C)[C@@H](O)C1
Compound: 8-Epiiridotrial glucoside
SMILES: C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C=O
Compound: 20-methylhenicosanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCCCC(C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 22-methyltricosanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 24-methylpentacosanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCCC(C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 1-O-tetracosyl oleate
SMILES: C(\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCC)=C\CCCCCCCC
Compound: 1-O-hexacosyl oleate
SMILES: C(\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCC)=C\CCCCCCCC
Compound: 1-O-16-methylheptadecyl oleate
SMILES: O(CCCCCCCCCCCCCCCC(C)C)C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: 1-O-18-methylnonadecanyl oleate
SMILES: O(CCCCCCCCCCCCCCCCCC(C)C)C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: 1-O-20-methylhenicosyl oleate
SMILES: O(CCCCCCCCCCCCCCCCCCCC(C)C)C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: 1-O-22-methyltricosyl oleate
SMILES: O(CCCCCCCCCCCCCCCCCCCCCC(C)C)C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: 1-O-24-methylpentacosyl oleate
SMILES: O(CCCCCCCCCCCCCCCCCCCCCCCC(C)C)C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: S-[(2R)-succino]-(hydroxyimino)methanethiol(2-)
SMILES: C(C([O-])=O)[C@H](C([O-])=O)SC=NO
Compound: (4S)-4-ammonio-7-methyl-5-oxooct-6-enoate
SMILES: O=C(C=C(C)C)[C@@H]([NH3+])CCC(=O)[O-]
Compound: (3E,5E)-deca-3,5-dienoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C/C=C/C=C/CCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 5,7-dihydroxy-4,6-dimethylphthalide
SMILES: CC=1C(O)=C(C)C(O)=C2C1COC2=O
Compound: 4-(2,4-dihydroxy-6-nonylbenzoyloxy)-2-hydroxy-6-nonylbenzoate
SMILES: CCCCCCCCCC1=CC(OC(=O)C2=C(CCCCCCCCC)C=C(O)C=C2O)=CC(O)=C1C([O-])=O
Compound: exophillate
SMILES: CCCCCCCCCC1=CC(OC(=O)C2=C(CCCCCCCCC)C=C(O)C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1C([O-])=O
Compound: cholestenoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](C)CCC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CCC(C=C7CC[C@]6([C@@]5(CC4)[H])[H])=O)C)[H])C)[H])(C)[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: verapyrone B aglycone
SMILES: C1(=CC(OC(=C1)C(C(/C=C/C(=C/C(/C=C(/C)\CC(CCCCCC)C)C)/C)O)(C)C)=O)O
Compound: verapyrone B(1-)
SMILES: C1(=C(C(OC(=C1)C(C(/C=C/C(=C/C(/C=C(/C)\CC(CCCCCC)C)C)/C)O)(C)C)=O)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)[O-]
Compound: phaeomoniecin D(1-)
SMILES: CCCCCCCCCC1=CC(OC(=O)C2=C(CCCCCCCCC)C=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1C([O-])=O
Compound: (-)-15-hydroxysativene
SMILES: [C@H]1(C[C@]2([C@]3([C@@]1(C([C@@]2(CC[C@@H]3C(C)C)C)=C)[H])[H])[H])O
Compound: (-)-14,15-dihydroxysativene
SMILES: [C@H]1([C@@H]([C@]2([C@]3([C@@]1(C([C@@]2(CC[C@@H]3C(C)C)C)=C)[H])[H])[H])O)O
Compound: N-[2-chloro-2-(naphthalen-2-yl)ethyl]propan-2-amine
SMILES: CC(C)NCC(Cl)C1=CC2=CC=CC=C2C=C1
Compound: N-[2-chloro-2-(naphthalen-2-yl)ethyl]propan-2-aminium
SMILES: CC(C)[NH2+]CC(Cl)C1=CC2=CC=CC=C2C=C1
Compound: N-[2-chloro-2-(naphthalen-2-yl)ethyl]propan-2-amine hydrochloride
SMILES: Cl.CC(C)NCC(Cl)C1=CC2=CC=CC=C2C=C1
Compound: mogroside IIA1
SMILES: [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C)[C@H](C)CC[C@@H](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(C)(C)O
Compound: mogroside IIIE
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)C6(C)C)[H])[H])C
Compound: 5-Ph-IAA
SMILES: C1=CC=C(C=C1)C=2C=CC3=C(C2)C(CC(=O)O)=CN3
Compound: ZL0420
SMILES: OC1=CC(N)=C(/N=N/C2=CC=3CCC(NC3C=C2)=O)C=C1C
Compound: RGRN-305
SMILES: NC1=NC=CC2=C1N=C(SC3=C(N(C)C)C=C4OCOC4=C3)N2CCNCC(C)(C)C
Compound: JHU083
SMILES: CCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@@H](N)CC(C)C
Compound: dCeMM1
SMILES: O=S(C1=CC=C(C)C=C1)(N/N=C/C2=CC(Br)=CC=C2O)=O
Compound: dCeMM2
SMILES: O=C(NC1=NC=C(Cl)C=C1)CSC2=NN=C3C(NC4=C3C=CC=C4)=N2
Compound: mogroside VI
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)CO[C@@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@H]%10O)CO)C7(C)C)[H])[H])C
Compound: mogroside IVX
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)CO)C6(C)C)[H])[H])C
Compound: mogroside VX
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)CO)C7(C)C)[H])[H])C
Compound: phthalonitrile
SMILES: N#CC1=CC=CC=C1C#N
Compound: dCeMM3
SMILES: O=C(NC1=NC=C(Cl)C=C1)CSC2=NC3=CC=CC=C3N2
Compound: dCeMM4
SMILES: CC1=CC=C(O1)C(=O)N1CSCC1C(=O)NC1=NC=C(C)S1
Compound: 5-adamantyl-IAA
SMILES: OC(=O)CC1=CNC2=CC=C(C=C12)C12CC3CC(CC(C3)C1)C2
Compound: balenine zwitterion
SMILES: [O-]C(=O)[C@@H](NC(=O)CC[NH3+])CC=1N=CN(C1)C
Compound: 4-(2,4-dihydroxy-6-nonylbenzoyloxy)-2-hydroxy-6-nonylbenzoic acid
SMILES: CCCCCCCCCC1=CC(OC(=O)C2=C(CCCCCCCCC)C=C(O)C=C2O)=CC(O)=C1C(O)=O
Compound: exophillic acid
SMILES: CCCCCCCCCC1=CC(OC(=O)C2=C(CCCCCCCCC)C=C(O)C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1C(O)=O
Compound: 4-nitro-L-tryptophan zwitterion
SMILES: C12=C(C=CC=C1NC=C2C[C@@H](C(=O)[O-])[NH3+])[N+](=O)[O-]
Compound: 3-nitro-L-tyrosine zwitterion
SMILES: C(=O)([C@H](CC=1C=CC(=C(C1)[N+]([O-])=O)O)[NH3+])[O-]
Compound: phaeomoniecin D
SMILES: CCCCCCCCCC1=CC(OC(=O)C2=C(CCCCCCCCC)C=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1C(O)=O
Compound: 3-hydroxy-3-methylglutaryl-CoA(5-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(CC([O-])=O)(C)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 4alpha-hydroxy-5beta-5,20-epoxytax-11-en-9-one
SMILES: [C@]12(C[C@H]3[C@](C)(C(CC(=C(CC1)C)C2(C)C)=O)CCC4OC[C@@]34O)[H]
Compound: 4'-O-methyl-trans-resveratrol
SMILES: C(=C/C1=CC=C(C=C1)OC)\C=2C=C(C=C(C2)O)O
Compound: N-amidino-L-valine(1-)
SMILES: [O-]C(=O)[C@H](C(C)C)NC(=[NH2+])N
Compound: N-amidino-L-arginine(1+)
SMILES: [O-]C(=O)[C@H](CCCNC(=[NH2+])N)NC(=[NH2+])N
Compound: scyllo-inositol 1-phosphate(2-)
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)OP(=O)([O-])[O-])O)O)O)O
Compound: peramine(1+)
SMILES: CN1C(CCCNC(N)=[NH2+])=CN2C=CC=C2C1=O
Compound: altemicidin(1-)
SMILES: S(CC(=O)N[C@]1(C(=O)[O-])[C@]2([C@](C(C(=O)N)=CN(C2)C)(C[C@@H]1O)[H])[H])(N)(=O)=O
Compound: peramine
SMILES: CN1C(CCCNC(N)=N)=CN2C=CC=C2C1=O
Compound: SB-203207(2-)
SMILES: C(C(=O)N[C@]1(C(=O)[O-])[C@]2([C@](C(C(=O)N)=CN(C2)C)(C[C@@H]1O)[H])[H])S([N-]C([C@H]([C@H](CC)C)N)=O)(=O)=O
Compound: SB-203208(1-)
SMILES: C(C(=O)N[C@]1(C(=O)[O-])[C@]2([C@](C(C(=O)N)=CN(C2)C)(C[C@@H]1OC([C@H]([C@@H](C3=CC=CC=C3)C)[NH3+])=O)[H])[H])S([N-]C([C@H]([C@H](CC)C)N)=O)(=O)=O
Compound: 1-phenylimidazole
SMILES: C1=CN(C=N1)C1=CC=CC=C1
Compound: 2-aminobiphenyl
SMILES: NC1=CC=CC=C1C1=CC=CC=C1
Compound: deamino-alpha-neuraminate(1-)
SMILES: O1[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](O)[C@@H](O)C[C@@]1(C([O-])=O)O
Compound: 8-hydroxyperamine(1+)
SMILES: C1(C=2N(C=C(N1C)CCCNC(N)=[NH2+])C=CC2O)=O
Compound: 3',4',7-trihydroxyisoflavone-7-olate
SMILES: C1=CC(=CC2=C1C(C(=CO2)C3=CC=C(C(=C3)O)O)=O)[O-]
Compound: 7,4'-dihydroxy-3'-methoxyisoflavone-7-olate
SMILES: C1=CC(=CC2=C1C(C(=CO2)C3=CC=C(C(=C3)OC)O)=O)[O-]
Compound: 8-geranylchrysin
SMILES: CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1
Compound: 7-tricosene
SMILES: [H]C(CCCCCC)=C([H])CCCCCCCCCCCCCCC
Compound: cyclohexyladenosine
SMILES: C1CCC(CC1)[C@@]2([C@@H]([C@@H]([C@H](O2)CO)O)O)N3C=NC4=C(N=CN=C43)N
Compound: 1-aminobenzotriazole
SMILES: NN1N=NC2=CC=CC=C12
Compound: phosphorothioic acid, O,O-diethyl O-phenyl ester
SMILES: CCOP(OCC)(OC1=CC=CC=C1)=S
Compound: Muristerone A
SMILES: CC(C)CC[C@]([H])([C@@](C)([C@]1(CC[C@]2(C3=CC([C@@]4(C[C@@]([C@@](C[C@]4(C)[C@]3([C@](C[C@]12C)([H])O)[H])([H])O)([H])O)O)=O)O)[H])O)O
Compound: dicyclanil
SMILES: C1CC1/N=C/2\NC(=C(C#N)C(=N)N2)N
Compound: dihydromyrcene
SMILES: C=CC(C)CCC=C(C)C
Compound: 2,2,3-triphenyl-1,4-dioxane
SMILES: C1=CC=C(C=C1)C2C(C3=CC=CC=C3)(C4=CC=CC=C4)OCCO2
Compound: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-(trifluoromethylsulfanyl)pyrazole
SMILES: CC=1C(=CN(C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N1)SC(F)(F)F
Compound: (+)-epibatidine
SMILES: C1=CC(Cl)=NC=C1[C@@]2(C[C@]3(CC[C@]2([H])N3)[H])[H]
Compound: alpha-bungarotoxin
SMILES: C=C(C[C@]1(C[C@@]([H])([C@@]2(C)[C@](C[C@@]3([H])[C@](C[C@]4([C@](C(=C([H])C[C@@]5(C)[C@](C[C@@]6(C)[C@](C[C@@]7([H])[C@@](C)(CC[C@@]8([H])[C@]([C@](C)(C[C@@]9([H])[C@](C[C@@]%10(C)[C@](C[C@@]%11([H])[C@](C(C)=CC(=O)O%11)([H])O%10)([H])O9)([H])O8)[H])([H])O7)O6)([H])O5)([H])O4)[H])([H])O3)[H])([H])O2)([H])O1)O)[H])C=O
Compound: 4'-O-methylisorhapontigenin
SMILES: C(=C/C1=CC=C(C(=C1)OC)OC)\C=2C=C(C=C(C2)O)O
Compound: (7E)-tricosene
SMILES: CCCCCCCCCCCCCCC\C=C\CCCCCC
Compound: 3-chloro-1-phenyl-1-propanone
SMILES: C=1C(=CC=CC1)C(CCCl)=O
Compound: (S)-3-chloro-1-phenyl-1-propanol
SMILES: C=1C(=CC=CC1)[C@H](CCCl)O
Compound: N-amidino-L-cysteine(1-)
SMILES: [O-]C(=O)[C@H](CS)NC(=[NH2+])N
Compound: N-amidino-L-isoleucine(1-)
SMILES: [O-]C(=O)[C@H]([C@H](CC)C)NC(=[NH2+])N
Compound: N-amidino-L-leucine(1-)
SMILES: [O-]C(=O)[C@H](CC(C)C)NC(=[NH2+])N
Compound: N-amidino-L-methionine(1-)
SMILES: [O-]C(=O)[C@H](CCSC)NC(=[NH2+])N
Compound: N-amidino-L-tyrosine(1-)
SMILES: [O-]C(=O)[C@H](CC=1C=CC(=CC1)O)NC(=[NH2+])N
Compound: chlorophyllin
SMILES: C=CC1=C(C)C2=CC=3C(C)C(CCC(=O)[O-])C(=C(CC(=O)O)C=4C(=C(C)C(=CC5=C(CC)C(C)=C(C=C1[N-]2)N5)N4)C(=O)O)N3.[Mg+2]
Compound: 2-(3,4-dichlorophenyl)ethanamine
SMILES: C1=CC(=C(C=C1CCN)Cl)Cl
Compound: iometopane
SMILES: CN1[C@]2(CC[C@]1([H])[C@@]([C@](C2)(C3=CC=C(C=C3)I)[H])([H])C(=O)OC)[H]
Compound: D-CPT tartrate
SMILES: CN1[C@]2(CC[C@]1([H])[C@@]([C@](C2)(C3=CC=CC=C3)[H])([H])C(=O)OC)[H].C(C(C(=O)O)O)(C(=O)O)O
Compound: D-NAME
SMILES: COC([C@](CCCNC(=N)N[N+]([O-])=O)([H])N)=O
Compound: heptane-1,1-diamine
SMILES: CCCCCCC(N)N
Compound: AD80
SMILES: CC(C)N1C=2C(C(C3=CC=C(C=C3)N/C(=N/C=4C=C(C=CC4F)C(F)(F)F)/O)=N1)=C(N)N=CN2
Compound: 7-chloro-4-phenylselanylquinoline
SMILES: C1=CC=C(C=C1)[Se]C2=CC=NC=3C=C(C=CC32)Cl
Compound: hydrazine sulfate
SMILES: NN.OS(O)(=O)=O
Compound: beta-endosulfan
SMILES: [H][C@@]12COS(=O)OC[C@]1([H])C3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl
Compound: 2-amino-6-diazo-5-oxohexanoic acid
SMILES: C(CC(C(=O)O)N)C(C=[N+]=[N-])=O
Compound: 4-hydroxyantipyrine
SMILES: CC1=CC(N(C2=CC=C(C=C2)O)N1C)=O
Compound: 1,4-naphthoquinon-2-yl-L-tryptophan
SMILES: C1=CC=C2C(=C1)C(C=C(C2=O)N[C@](CC3=CNC4=CC=CC=C34)([H])C(=O)O)=O
Compound: AUTEN-67
SMILES: C1=CC=C2C(=C1)C(C(=C(C2=O)N3C=NC4=CC=CC=C43)NS(C5=CC=C(C=C5)[N+]([O-])=O)(=O)=O)=O
Compound: silmitasertib
SMILES: C1=CC(=CC(=C1)NC=2C3=CC=NC=C3C=4C=CC(=CC4N2)C(=O)O)Cl
Compound: N-methylmaleimide
SMILES: CN1C(C=CC1=O)=O
Compound: GSK2606414
SMILES: CN1C=C(C=2C=CC3=C(CCN3C(CC=4C=CC=C(C4)C(F)(F)F)=O)C2)C5=C(N)N=CN=C51
Compound: AR-A014418
SMILES: COC1=CC=C(C=C1)C\N=C(\NC2=NC=C([N+]([O-])=O)S2)/O
Compound: VUAA1
SMILES: CCC1=CC=C(C=C1)NC(CSC2=NN=C(C=3C=CC=NC3)N2CC)=O
Compound: 3,3-bis(trifluoromethyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile
SMILES: C1CC2CC1C(C#N)(C#N)C2(C(F)(F)F)C(F)(F)F
Compound: Lentzeadiene
SMILES: CC1=C2C(C[C@]3([C@@H](C(C)C)CC[C@]3(C)C2)[H])=C(C)[C@@]4([H])[C@]([C@](C)([H])CC4)([H])CC1
Compound: lentzeatetraene
SMILES: CC([C@H]1[C@]2([H])CC([H])C(C)=CCCC(C)=CCCC(C)=CC[C@@]2(C)CC1)=C
Compound: atacamatriene A
SMILES: C=C1C2CCC(C)=CC[C@]3(C)[C@@]([C@@H](C(C)C)CC3)([H])CC=C(C)[C@@]2([H])CC1
Compound: atacamatriene B
SMILES: CC1=C2CCC(C)=CC[C@]3(C)[C@@]([C@@H](C(C)C)CC3)([H])CC=C(C)[C@@]2([H])CC1
Compound: atacamatriene C
SMILES: C[C@H]1[C@@]2([H])CCC(C)=CC[C@]3(C)[C@@]([C@@H](C(C)C)CC3)([H])CC=C(C)C2=CC1
Compound: atacmatriene D
SMILES: C[C@H]1[C@@]2([H])CCC(C)=CC[C@]3(C)[C@@]([C@@H](C(C)C)CC3)([H])C=CC(C)=C2CC1
Compound: atacamatriene E
SMILES: C=C1[C@]2([H])CCC(C)=CC[C@]3(C)[C@@]([C@@H](C(C)C)CC3)([H])CC=C(C)[C@]2([H])CC1
Compound: atacamadiene
SMILES: CC(C)[C@@H]1[C@]2([H])[C@@]3([H])C=C(C)C4=CC[C@@H](C)[C@@]4([H])CC[C@]3(C)CC[C@@]2(C)CC1
Compound: histidinolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CNC=N1)C(O)=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
Compound: argininolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: glutaminolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CCC(N)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: aspartylolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: serinolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CO)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: glutamylolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: asparaginolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC(N)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: threoninolithocholic acid
SMILES: C[C@@H](O)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Compound: gamma-aminobutyrolithocholic acid
SMILES: C[C@H](CCC(=O)NCCCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: tyrosinolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
Compound: alaninolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: prolinolithocholic acid
SMILES: C[C@H](CCC(=O)N1CCC[C@H]1C(O)=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
Compound: methioninolithocholic acid
SMILES: CSCC[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Compound: tryptophanolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C
Compound: valinolithocholic acid
SMILES: CC(C)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Compound: isoleucinolithocholic acid
SMILES: CC[C@H](C)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Compound: leucinolithocholic acid
SMILES: CC(C)C[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Compound: phenylalaninolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
Compound: tryptaminolithocholic acid
SMILES: C[C@H](CCC(=O)NCCC1=CNC2=CC=CC=C12)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C
Compound: histidinochenodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CNC=N1)C(O)=O)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
Compound: argininochenodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: asparaginochenodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC(N)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: glutaminochenodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CCC(N)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: serinochenodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CO)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: glutamylochenodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: aspartylochenodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C