MonarchInit/C3PO huggingface dataset:
Compound: 5-(pentadeca-8,11,14-trien-1-yl)resorcinol monomethyl ether
SMILES: COc1cc(O)cc(CCCCCCC\C=C/C\C=C/CC=C)c1
Compound: butane-1,2-diol
SMILES: CCC(O)CO
Compound: butane-1,3-diol
SMILES: CC(O)CCO
Compound: (R)-butane-1,2-diol
SMILES: CC[C@@H](O)CO
Compound: (S)-butane-1,2-diol
SMILES: CC[C@H](O)CO
Compound: (R)-butane-1,3-diol
SMILES: C[C@@H](O)CCO
Compound: (S)-butane-1,3-diol
SMILES: C[C@H](O)CCO
Compound: 2',7'-bis-(2-carboxyethyl)-5-carboxyfluorescein
SMILES: OC(=O)CCc1cc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3cc(CCC(O)=O)c(=O)cc3oc2cc1O
Compound: 2',7'-bis-(2-carboxyethyl)-6-carboxyfluorescein
SMILES: OC(=O)CCc1cc2c(-c3cc(ccc3C(O)=O)C(O)=O)c3cc(CCC(O)=O)c(=O)cc3oc2cc1O
Compound: BODIPY R6G
SMILES: OC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccccc3)n1[B-]2(F)F
Compound: BODIPY TR-X phallacidin
SMILES: [H][C@]12Cc3c(SC[C@]([H])(NC(=O)[C@]([H])(NC(=O)[C@@H](NC(=O)[C@H](C[C@@](C)(O)CO)NC1=O)C(C)C)[C@@H](O)C(=O)NCCNC(=O)CCCCCCC(=O)COc1ccc(cc1)C1=[N+]4C(C=C1)=Cc1ccc(-c5cccs5)n1[B-]4(F)F)C(=O)N1C[C@@H](O)C[C@@]1([H])C(=O)N[C@@H](C)C(=O)N2)[nH]c1ccccc31
Compound: C3-indocyanine
SMILES: [I-].[H]C(=C([H])C1=[N+](CC)c2ccccc2C1(C)C)C([H])=C1N(CC)c2ccccc2C1(C)C
Compound: calcium green 1
SMILES: [K+].[K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O
Compound: calcium orange
SMILES: CN(C)c1ccc2c(-c3ccc(NC(=S)Nc4ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc5ccccc5N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c4)cc3C([O-])=O)c3ccc(cc3oc2c1)=[N+](C)C
Compound: 1-hydroxy-1-oxo-3-methyl-3-butylbenziodoxazole
SMILES: CCCC[N+]1(C)OI([O-])(=O)c2ccccc12
Compound: ortho-iodosylbenzoic acid
SMILES: OC(=O)c1ccccc1I=O
Compound: 1-hydroxy-3-oxobenziodoxole
SMILES: OI1OC(=O)c2ccccc12
Compound: Gallocatechin-(4alpha->8)-epigallocatechin
SMILES: O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1
Compound: ortho-iodylbenzoic acid
SMILES: OC(=O)c1ccccc1I(=O)=O
Compound: 1-hydroxy-1,3-dioxobenziodoxole
SMILES: OI1(=O)OC(=O)c2ccccc12
Compound: 5-carboxynaphthofluorescein
SMILES: OC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc21
Compound: 6-carboxynaphthofluorescein
SMILES: OC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc21
Compound: Gambiriin C
SMILES: O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)cc3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: bepridil hydrochloride
SMILES: [H+].[Cl-].CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
Compound: CellTracker red CMTPX 5-isomer
SMILES: CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(NC(=O)c2ccc(CCl)cc2)cc1C([O-])=O
Compound: bepridil hydrochloride monohydrate
SMILES: [H+].O.[Cl-].CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
Compound: CellTracker red CMTPX 6-isomer
SMILES: CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(NC(=O)c2ccc(CCl)cc2)ccc1C([O-])=O
Compound: bortezomib
SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
Compound: Cy7 dye
SMILES: [H]C(=CC([H])=CC([H])=C1Cc2cc(ccc2N1CC)S(O)(=O)=O)C=C([H])C1=[N+](CCCCCC(O)=O)c2ccc(cc2C1)S([O-])(=O)=O
Compound: 2-chloroimidazolium ion
SMILES: Clc1[nH]cc[nH+]1
Compound: CypHer5
SMILES: [H]C(C=C([H])C1=Nc2ccc(cc2C1(C)C)S(O)(=O)=O)=CC([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O
Compound: 2-chloroimidazole
SMILES: Clc1ncc[nH]1
Compound: lactacystin
SMILES: CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(=O)SC[C@H](NC(C)=O)C(O)=O
Compound: tris(1,10-phenanthroline)ruthenium(II) dichloride dihydrate
SMILES: O.O.[Cl-].[Cl-].C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1
Compound: PS-519
SMILES: CCC[C@@H]1[C@@H]2OC(=O)[C@@]2(NC1=O)[C@@H](O)C(C)C
Compound: DY-782
SMILES: [Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C
Compound: ethyl nile blue A
SMILES: [O-]S([O-])(=O)=O.CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC.CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC
Compound: ethyl nile blue(1+)
SMILES: CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC
Compound: Eu(tta)3DEADIT
SMILES: CCN(CC)c1ccc(cc1)-c1nc([nH]c(n1)-n1[nH]cc2ccccc12)-n1[nH]cc2ccccc12.FC(F)(F)C(\O[Eu](O\C(=C/C(=O)c1cccs1)C(F)(F)F)O\C(=C/C(=O)c1cccs1)C(F)(F)F)=C\C(=O)c1cccs1
Compound: phallacidin
SMILES: [H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@]([H])([C@@H](O)C(O)=O)C(=O)N2
Compound: FluorX 5-isomer
SMILES: OC(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12
Compound: FluorX 6-isomer
SMILES: OC(=O)CCCCCNC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12
Compound: DY-782(2-)
SMILES: [H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C
Compound: (2-chloroethyl)phosphonic acid
SMILES: OP(O)(=O)CCCl
Compound: D-ribofuranose 5-phosphate
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 1-O-(alpha-D-galactopyranosyl)-N-octanoylphytosphingosine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC
Compound: 5-(N-hexadecanoyl)aminofluorescin
SMILES: CCCCCCCCCCCCCCCC(=O)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12
Compound: Ir(Cn)2(acac)
SMILES: CCN(CC)c1ccc2c([Ir](O\C(C)=C/C(C)=O)c3c(-c4[nH]c5ccccc5n4C)c(=O)oc4cc(ccc34)N(CC)CC)c(-c3[nH]c4ccccc4n3C)c(=O)oc2c1
Compound: Ir(Cs)2(acac)
SMILES: CCN(CC)c1ccc2c([Ir](O\C(C)=C/C(C)=O)c3c(-c4[nH]c5ccccc5s4)c(=O)oc4cc(ccc34)N(CC)CC)c(-c3[nH]c4ccccc4s3)c(=O)oc2c1
Compound: magnesium orange G
SMILES: O.O.O.O.O.O.O.O.[Mg++].Oc1ccc2cc(cc(c2c1\N=N\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O
Compound: perylenediimide
SMILES: O=c1[nH]c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c37)c46)c(=O)[nH]c5=O
Compound: Garcinol
SMILES: CC(=C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O
Compound: rhodamine green 5-isomer
SMILES: Nc1ccc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3ccc(=[NH2+])cc3oc2c1
Compound: rhodamine green 6-isomer
SMILES: Nc1ccc2c(-c3cc(ccc3C(O)=O)C(O)=O)c3ccc(=[NH2+])cc3oc2c1
Compound: rhodamine red-X
SMILES: CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC
Compound: hycanthone
SMILES: CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
Compound: gardenoside
SMILES: [H][C@@]12C=C[C@](O)(CO)[C@]1([H])[C@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: succinyl-Leu-Leu-Val-Tyr-7-amino-4-methylcoumarin
SMILES: CC(C)C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
Compound: 4-(4-diethylaminostyryl)-1-methylpyridinium iodide
SMILES: [I-].CCN(CC)c1ccc(cc1)\C=C\c1cc[n+](C)cc1
Compound: pentane-2,3-dione
SMILES: CCC(=O)C(C)=O
Compound: UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O
Compound: tris(4,7-diphenyl-1,10-phenanthroline)ruthenium(II)
SMILES: c1ccc(cc1)C1=CC=[N]2c3c1ccc1C(=CC=[N](c31)[Ru++]2123[N]4=CC=C(c5ccccc5)c5ccc6C(=CC=[N]1c6c45)c1ccccc1)c1ccccc1.c1ccc(cc1)C1=CC=[N]2c2c1ccc1C(=CC=[N]3c21)c1ccccc1
Compound: Garryine
SMILES: C[C@]12CCC[C@@]3(CN4CCOC14)[C@@H]1CC[C@H]4C[C@@]1(CC[C@H]23)[C@@H](O)C4=C
Compound: X-rhod-1
SMILES: [Br-].CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34
Compound: C3-oxacyanine
SMILES: [I-].[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC
Compound: 2-[4-(dimethylamino)styryl]-1-methylpyridinium
SMILES: CN(C)c1ccc(cc1)\C=C\c1cccc[n+]1C
Compound: 2-(E)-O-feruloyl-D-galactaric acid
SMILES: COC1=CC(\C=C\C(=O)O[C@H]([C@@H](O)[C@@H](O)[C@H](O)C(O)=O)C(O)=O)=CC=C1O
Compound: cryptocyanin cation
SMILES: [H]C(=C([H])c1cc[n+](CC)c2ccccc12)C([H])=C1C=CN(CC)c2ccccc12
Compound: dithiazanine
SMILES: [H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c1sc2ccccc2[n+]1CC
Compound: acridine orange cation
SMILES: [H+].CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C
Compound: acridine yellow cation
SMILES: [H+].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N
Compound: gartanin
SMILES: CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O
Compound: Alexa Fluor 480(3-)
SMILES: Nc1ccc2c(-c3cc(ccc3C([O-])=O)C([O-])=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O
Compound: Alexa Fluor 430(1-)
SMILES: CC1(C)C=C(CS([O-])(=O)=O)c2cc3c(cc(=O)oc3cc2N1CCCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F
Compound: ATTO 465-2(1+)
SMILES: Nc1ccc2cc3ccc(N)cc3[n+](CCCC(O)=O)c2c1
Compound: ATTO 495-2(1+)
SMILES: CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(O)=O)c2c1)N(C)C
Compound: beta-L-aspartylhydroxamic acid
SMILES: OC([C@H](CC(NO)=O)N)=O
Compound: ATTO 520-2(1+)
SMILES: CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(O)=O)c2cc1C
Compound: ATTO 565 meta-isomer(1+)
SMILES: CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3ccc(cc3C(O)=O)C(O)=O)cc12
Compound: ATTO 565 para-isomer(1+)
SMILES: CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3cc(ccc3C(O)=O)C(O)=O)cc12
Compound: ATTO 590 para-isomer(1+)
SMILES: CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=Cc5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(ccc1C(O)=O)C(O)=O
Compound: ATTO 590 meta-isomer(1+)
SMILES: CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(cc1C(O)=O)C(O)=O
Compound: gatifloxacin
SMILES: COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Compound: ATTO 610-2(1+)
SMILES: CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1
Compound: ATTO 635-2(1+)
SMILES: CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1
Compound: BoBo-1(4+)
SMILES: [H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2sc3ccccc3[n+]2C)C=C1)c1sc2ccccc2[n+]1C
Compound: BoBo-3(4+)
SMILES: [H]C(=C([H])c1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2sc3ccccc3[n+]2C)C=C1
Compound: C3-indocyanine cation
SMILES: [H]C(=C([H])C1=[N+](CC)c2ccccc2C1(C)C)C([H])=C1N(CC)c2ccccc2C1(C)C
Compound: C5-oxacyanine cation
SMILES: [H]C(=CC([H])=C1Oc2ccccc2N1CC)C([H])=Cc1oc2ccccc2[n+]1CC
Compound: C3-thiacarbocyanine cation
SMILES: [H]C(=Cc1sc2ccccc2[n+]1CC)C([H])=C1Sc2ccccc2N1CC
Compound: C5-indocyanine cation
SMILES: [H]C(=C([H])C([H])=C1N(CC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CC)c2ccccc2C1(C)C
Compound: Geigerin
SMILES: C[C@H]1[C@@H]2[C@@H](C[C@H](C)[C@H]3CC(=O)C(C)=C3[C@H]2O)OC1=O
Compound: C3-oxacyanine cation
SMILES: [H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC
Compound: C7-indocyanine cation
SMILES: [H]C(=CC([H])=CC([H])=C1N(CC)c2ccccc2C1(C)C)C=C([H])C1=[N+](CC)c2ccccc2C1(C)C
Compound: C7-oxacyanine cation
SMILES: [H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC
Compound: cresyl violet
SMILES: Nc1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1
Compound: 4-(4-dihexadecylaminostyryl)-N-methylpyridium
SMILES: [H]C(=C([H])c1cc[n+](C)cc1)c1ccc(cc1)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
Compound: dilC18(5)(1+)
SMILES: [H]C(=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C
Compound: dilC18(3)(1+)
SMILES: [H]C(=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C
Compound: diOC18(3)(1+)
SMILES: [H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC
Compound: diIC18(7)(1+)
SMILES: [H]C(=C([H])C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C
Compound: DY-631(1-)
SMILES: [H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: DY-633(1-)
SMILES: [H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O
Compound: DY-636(1-)
SMILES: [H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: DY-651(1-)
SMILES: [H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: DY-676(1-)
SMILES: [H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: DY-681(1-)
SMILES: [H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: geissoschizoline
SMILES: [H][C@@]12C[C@]3([H])N(CC[C@@]33c4ccccc4N[C@@]3([H])[C@H]1CO)C[C@H]2CC
Compound: DY-701(1-)
SMILES: [H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: DY-731(1-)
SMILES: [H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C
Compound: DY-751(1-)
SMILES: [H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C
Compound: DY-776(1-)
SMILES: [H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1
Compound: 2',4',5',7'-tetrabromofluorescein(2-)
SMILES: [O-]C(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12
Compound: ethidium homodimer tetracation
SMILES: [H+].[H+].Cc1[n+](CCCNCCNCCC[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc23)c2cc(N)ccc2c2ccc(N)cc12
Compound: ethyl eosin anion
SMILES: CCOC(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12
Compound: FM 1-43(2+)
SMILES: [H]C(=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)c1ccc(cc1)N(CCCC)CCCC
Compound: FM 4-64(2+)
SMILES: [H]C(=CC([H])=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)C=C([H])c1ccc(cc1)N(CCCC)CCCC
Compound: S-sulfanylglutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC(O)=O)C(O)=O
Compound: choline hydrogen sulfate
SMILES: C[N+](C)(C)CCOS(O)(=O)=O
Compound: fura-2(5-)
SMILES: [O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O
Compound: pyranine(3-)
SMILES: Oc1cc(c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O
Compound: 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine
SMILES: [H]C(=CC([H])=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC)c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CC
Compound: JOJO-1(4+)
SMILES: [H]C(c1nc2[n+](C)cccc2o1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cccc4o3)c3ccccc23)c2ccccc12
Compound: exciton(1+)
SMILES: [H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC
Compound: LDS 751(1+)
SMILES: [H]C(C=C([H])c1ccc2cc(ccc2[n+]1CC)N(C)C)=Cc1ccc(cc1)N(C)C
Compound: lissamine rhodamine anion
SMILES: C=12C(=C3C=CC(=CC3=[O+]C1C=C(C=C2)N(CC)CC)N(CC)CC)C4=C(C=C(C=C4)S(=O)(=O)[O-])S([O-])(=O)=O
Compound: LoLo-1(4+)
SMILES: [H]C(c1nc2[n+](C)cc(Br)cc2s1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cc(Br)cc4s3)c3ccccc23)c2ccccc12
Compound: lucifer yellow anion
SMILES: NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O
Compound: magnesium green(5-)
SMILES: [O-]C(=O)COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O
Compound: malachite green isothiocyanate cation
SMILES: CN(C)c1ccc(cc1)C(c1ccc(cc1)N=C=S)=C1C=CC(C=C1)=[N+](C)C
Compound: merocyanine 540 anion
SMILES: [H]C(=CC([H])=C1Oc2ccccc2N1CCCS([O-])(=O)=O)C([H])=C1C(=O)N(CCCC)C(=S)N(CCCC)C1=O
Compound: NIR-1(2-)
SMILES: [H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O
Compound: NIR-2(2-)
SMILES: [H]C(C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O
Compound: NIR-3(2-)
SMILES: [H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O
Compound: NIR-4(2-)
SMILES: [H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O
Compound: pinacyanol cation
SMILES: [H]C(=CC([H])=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC
Compound: oxazine-170(1+)
SMILES: CCNc1cc2[o+]c3cc(N(C)CC)c(C)cc3nc2c2ccccc12
Compound: 1-O-(alpha-D-galactopyranuronosyl)-N-tetradecanoyldihydrosphingosine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC
Compound: Po-Pro-1(2+)
SMILES: [H]C(=C1C=CN(CCC[N+](C)(C)C)C=C1)c1oc2ccccc2[n+]1C
Compound: Po-Pro-3(2+)
SMILES: [H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)C=C1
Compound: PoPo-1(4+)
SMILES: [H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2oc3ccccc3[n+]2C)C=C1)c1oc2ccccc2[n+]1C
Compound: PoPo-3(4+)
SMILES: [H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2oc3ccccc3[n+]2C)C=C1
Compound: QSY21 succinimidyl ester(1+)
SMILES: O=C1CCC(=O)N1OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1C1=c2ccc(cc2Oc2cc(ccc12)N1Cc2ccccc2C1)=[N+]1Cc2ccccc2C1
Compound: QSY7 succinimidyl ester(1+)
SMILES: CN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccccc1
Compound: QSY9 succinimidyl ester(1+)
SMILES: CN(c1ccc(cc1)S(O)(=O)=O)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccc(cc1)S(O)(=O)=O
Compound: 1-O-(alpha-D-galactopyranosyl)-N-(10-phenyldecanoyl)phytosphingosine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCc1ccccc1
Compound: rhod-2(1+)
SMILES: CN(C)c1ccc2c(-c3ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc4cc(C)ccc4N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c3)c3ccc(cc3oc2c1)=[N+](C)C
Compound: rhodamine 110(1+)
SMILES: Nc1ccc2c(-c3ccccc3C(O)=O)c3ccc(N)cc3[o+]c2c1
Compound: rhodamine 123(1+)
SMILES: COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc12
Compound: rhodamine 6G(1+)
SMILES: CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C
Compound: rhodamine B(1+)
SMILES: C1=CC(=CC2=C1C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O)N(CC)CC
Compound: 1-O-(alpha-D-galactopyranosyl)-N-(6-phenylhexanoyl)phytosphingosine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCc1ccccc1
Compound: 1-O-(alpha-D-galactopyranosyl)-N-(8-phenyloctanoyl)phytosphingosine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc1ccccc1
Compound: sphingosylphosphocholine acid
SMILES: C([C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)N)OP(OCC[N+](C)(C)C)(=O)O
Compound: rose bengal(2-)
SMILES: [O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12
Compound: SNIR1(1-)
SMILES: CC[N+]1=C(/C=C/C=C/C=C2\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O
Compound: SNIR2(1-)
SMILES: CC[N+]1=C(/C=C/C=C/C=C/C=C2\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O
Compound: SNIR4(2-)
SMILES: CN1c2ccc(NC(=O)CI)cc2C(C)(C)\C1=C\C=C\C=C\C=C\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O
Compound: sodium green(4-)
SMILES: COc1cc(N2CCOCCOCCN(CCOCC2)c2cc(OC)c(NC(=O)c3ccc(c(c3)C([O-])=O)-c3c4cc(Cl)c([O-])cc4oc4cc(=O)c(Cl)cc34)cc2OC)c(OC)cc1NC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc(Cl)c([O-])cc2oc2cc(=O)c(Cl)cc12
Compound: carbocyanin DBTC(1+)
SMILES: [H]C(=C(C)C([H])=C1Sc2ccc3ccccc3c2N1CC)c1sc2ccc3ccccc3c2[n+]1CC
Compound: geldanamycin
SMILES: CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O
Compound: 4-(4-diethylaminostyryl)-1-methylpyridinium
SMILES: CCN(CC)c1ccc(cc1)\C=C\c1cc[n+](C)cc1
Compound: sulforhodamine G anion
SMILES: CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C
Compound: texas red DHPE(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)OC(=O)CCCCCCCCCCCCCCC
Compound: thiazole orange cation
SMILES: C=12C=CC=CC1C(=CC=[N+]2C)C(=C3N(C=4C(S3)=CC=CC4)C)[H]
Compound: thionine cation
SMILES: Nc1ccc2nc3ccc(N)cc3[s+]c2c1
Compound: To-Pro-1(2+)
SMILES: [H]C(=C1C=CN(CCC[N+](C)(C)C)c2ccccc12)c1sc2ccccc2[n+]1C
Compound: To-Pro-3(2+)
SMILES: [H]C(=Cc1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12
Compound: ToTo-1(4+)
SMILES: [N+]=1(C2=C(C=CC=C2)C(=CC1)C(=C3N(C4=C(S3)C=CC=C4)C)[H])CCC[N+](CCC[N+](CCC[N+]=5C6=C(C=CC=C6)C(=CC5)C(=C7N(C8=C(S7)C=CC=C8)C)[H])(C)C)(C)C
Compound: Gelsemicine
SMILES: O1[C@H]2[C@]3(C(N(OC)C=4C=C(OC)C=CC34)=O)C[C@]5([C@@](C1)([C@H]([C@H](N5)CC)C2)[H])[H]
Compound: ToTo-3(4+)
SMILES: [H]C(=Cc1cc[n+](CCCC(CCCC(CCC[n+]2ccc(C([H])=CC([H])=C3Sc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12)C([H])=C1Sc2ccccc2N1C
Compound: tris(2,2'-bipyridine)ruthenium(II)
SMILES: C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Ru++]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=CC=CC=[N]31
Compound: tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II)
SMILES: c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]1[Ru++]2123[N]4=CC=C(C=C4C4=CC(=CC=[N]14)c1ccccc1)c1ccccc1)c1ccccc1.c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]31)c1ccccc1
Compound: tetramethylrhodamine thiocyanate cation
SMILES: CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C
Compound: X-rhod-1(1+)
SMILES: CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34
Compound: Yo-Pro-1(2+)
SMILES: [H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)C)c2ccccc12
Compound: Gelsemine
SMILES: CN1C[C@@]2(C=C)C3C[C@H]4OC[C@@H]3[C@@H]1[C@@H]2[C@@]41C(=O)Nc2ccccc12
Compound: Yo-Pro-3(2+)
SMILES: [H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12
Compound: YoYo-1(4+)
SMILES: [H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Oc4ccccc4N3C)c3ccccc23)c2ccccc12
Compound: YoYo-3(4+)
SMILES: [H]C(=CC([H])=C1Oc2ccccc2N1C)c1cc[n+](CCC(CCCC(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12
Compound: cis,cis-1-O-(1,9-octadecadienyl)-2-O-stearoylglycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO\C=C/CCCCCC\C=C/CCCCCCCC
Compound: (2S,3R)-3-farnesyl-2,3-dihydro-2,N(alpha)-cyclo-L-tryptophan
SMILES: [H][C@@]12N[C@@H](C[C@]1(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1ccccc1N2)C(O)=O
Compound: Alexa Fluor 488 para-isomer(2-)
SMILES: Nc1ccc2c(-c3cc(ccc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O
Compound: Alexa Fluor 488 meta-isomer(2-)
SMILES: Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O
Compound: Alexa Fluor 610-X(2-)
SMILES: CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C([O-])=O
Compound: calcium green 1(6-)
SMILES: [O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O
Compound: gemfibrozil
SMILES: Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1
Compound: 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate
SMILES: COC(=O)C(O)C(C(C)C)C([O-])=O
Compound: N-tetracosanoylsphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
Compound: N-hexacosanoylsphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
Compound: 5,6-bis(diphospho)-1D-myo-inositol tetrakisphosphate
SMILES: OP(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)OP(O)(O)=O)[C@@H]1OP(O)(O)=O
Compound: hexacosanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=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: magnesium orange G(2-)
SMILES: O.O.O.O.O.O.O.O.Oc1ccc2cc(cc(c2c1\N=N\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O
Compound: P(1)-(5'-adenosyl),P(4)-(5'-guanosyl) tetraphosphate
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: Gemin A
SMILES: Oc1cc(cc(O)c1O)C(=O)O[C@H]1[C@@H](OC(=O)c2cc(O)c(O)c(Oc3c(O)c(O)c(O)cc3C(=O)O[C@H]3O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c(O)c(O)cc5C(=O)O[C@H]4[C@@H]4OC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c(O)c(O)cc5C(=O)O[C@@H]34)c2)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1
Compound: ubiquinol-6
SMILES: COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC
Compound: ubiquinone-6
SMILES: COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
Compound: ergosta-5,7,24(28)-trien-3beta-ol
SMILES: [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C
Compound: ergosteryl 3-beta-D-glucoside
SMILES: [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)\C=C\[C@H](C)C(C)C
Compound: tetracosanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=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-hexacosenoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCCCC\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: (S)-3-hydroxyhexacosanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCCCC[C@H](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: 3-oxohexacosanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=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: 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid
SMILES: COC(=O)C(O)C(C(C)C)C(O)=O
Compound: N-tetracosanoylphytosphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: Genipin
SMILES: COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC=C2CO
Compound: N-hexacosanoylphytosphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp
SMILES: CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O
Compound: trans-2-hexacosenoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)=O
Compound: 2-hexacosenoic acid
SMILES: [H]C(CCCCCCCCCCCCCCCCCCCCCCC)=C([H])C(O)=O
Compound: cis-2-hexacosenoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCC\C=C/C(O)=O
Compound: N-acetyl-D-galactosaminyl-(1->3)-D-galactosyl-(1->4)-D-galactosyl-(1->4)-D-glucosyl-N-stearoylceramide
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: 4-hydroxy-3-iodophenylpyruvate
SMILES: Oc1ccc(CC(=O)C([O-])=O)cc1I
Compound: Geniposide
SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC=C2CO
Compound: lormetazepam
SMILES: CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc12
Compound: precursor Z
SMILES: Nc1nc2NC3OC4COP(O)(=O)OC4C(=O)C3Nc2c(=O)[nH]1
Compound: molybdopterin synthase intermediate
SMILES: Nc1nc2NC3OC(COP(O)(O)=O)C(O)=C(S)C3Nc2c(=O)[nH]1
Compound: alpha-D-glucosyl-(1->3)-D-mannopyranose
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: D-glucopyranosyl-(1->3)-D-mannopyranose
SMILES: OC[C@H]1OC(O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: cytochalasin D
SMILES: [H][C@]12[C@H](Cc3ccccc3)NC(=O)[C@]11[C@H](OC(C)=O)\C=C\[C@@](C)(O)C(=O)[C@@H](C)C\C=C\C1[C@H](O)C(=C)[C@H]2C
Compound: (+)-beta-phellandrene
SMILES: [H][C@]1(CCC(=C)C=C1)C(C)C
Compound: Geniposide pentaacetate
SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]2[C@@H]1CC=C2COC(C)=O
Compound: nickel sulfate
SMILES: [Ni++].[O-]S([O-])(=O)=O
Compound: naphthalene-1,5-diamine
SMILES: Nc1cccc2c(N)cccc12
Compound: Ins-1-P-Cer(t18:0/2-OH-26:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC
Compound: Ins-1-P-6-Man-beta1-3-Ins-1-P-Cer(t18:0/2-OH-26:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](COP(O)(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: Geniposidic acid
SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3CC=C(CO)[C@@H]23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 5'-phosphoguanosine-3'-diphosphate
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]1O
Compound: 3'-CMP
SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]2O)c(=O)n1
Compound: N(6)-carboxymethyl-L-lysine
SMILES: N[C@@H](CCCCNCC(O)=O)C(O)=O
Compound: sulfamethoxazole hydroxylamine
SMILES: Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1
Compound: nitrososulfamethoxazole
SMILES: Cc1cc(NS(=O)(=O)c2ccc(cc2)N=O)no1
Compound: L-galactose 1-phosphate
SMILES: OC[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: (5S,6S)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid
SMILES: C(\C=C\C=C/C/C=C\CCCCC)=C/[C@@H]([C@H](CCCC(O)=O)O)O
Compound: Delta(6)-trans,Delta(8)-cis-leukotriene B4
SMILES: CCCCC\C=C/C[C@@H](O)\C=C\C=C/C=C/[C@@H](O)CCCC(O)=O
Compound: 4-deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate
SMILES: CC(C)=CCC\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/CC\C(C)=C/COP(O)(=O)O[C@@H]1OC[C@H](NC=O)[C@H](O)[C@H]1O
Compound: docosaprenyl diphosphate
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
Compound: henicosaprenyl diphosphate
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
Compound: icosaprenyl diphosphate
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
Compound: nonadecaprenyl diphosphate
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
Compound: octadecaprenyl diphosphate
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
Compound: heptadecaprenyl diphosphate
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
Compound: hexadecaprenyl diphosphate
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
Compound: pentadecaprenyl diphosphate
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
Compound: tetradecaprenyl diphosphate
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
Compound: genistein 8-C-glucoside
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1occ(-c1ccc(O)cc1)c2=O
Compound: tridecaprenyl diphosphate
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
Compound: dodecaprenyl diphosphate
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
Compound: undecaprenyl diphosphate
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
Compound: decaprenyl diphosphate
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
Compound: nonaprenyl diphosphate
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
Compound: octaprenyl diphosphate
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
Compound: heptaprenyl diphosphate
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
Compound: hexaprenyl diphosphate
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
Compound: pentaprenyl diphosphate
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
Compound: 1-fluoro-2,4-dinitrobenzene
SMILES: [O-][N+](=O)c1ccc(F)c(c1)[N+]([O-])=O
Compound: trimellitic anhydride
SMILES: OC(=O)c1ccc2C(=O)OC(=O)c2c1
Compound: 2,4-dinitro-1-thiocyanatobenzene
SMILES: [O-][N+](=O)c1ccc(SC#N)c(c1)[N+]([O-])=O
Compound: 1-chloro-2,4,6-trinitrobenzene
SMILES: [O-][N+](=O)c1cc(c(Cl)c(c1)[N+]([O-])=O)[N+]([O-])=O
Compound: cidofovir(2-)
SMILES: N=1C(N(C[C@H](OCP(=O)([O-])[O-])CO)C=CC1N)=O
Compound: 2,4,6-trinitrobenzenesulfonic acid
SMILES: OS(=O)(=O)c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Compound: 4-diphospho-1D-myo-inositol pentakisphosphate
SMILES: OP(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: 6-diphospho-1D-myo-inositol pentakisphosphate
SMILES: OP(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: 4,5-bis(diphospho)-1D-myo-inositol tetrakisphosphate
SMILES: OP(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)OP(O)(O)=O)[C@H]1OP(O)(O)=O
Compound: 2,4-dinitrobenzenesulfonate
SMILES: [O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O
Compound: 2,4-dinitrobenzenesulfonic acid
SMILES: OS(=O)(=O)c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
Compound: L-galactonate
SMILES: OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O
Compound: beta-L-galactose 1-phosphate
SMILES: OC[C@@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: diphenylcyclopropenone
SMILES: O=c1c(-c2ccccc2)c1-c1ccccc1
Compound: 4-(ethoxymethylene)-2-phenyloxazol-5-one
SMILES: [H]C(OCC)=C1N=C(OC1=O)c1ccccc1
Compound: 6-(4-hydroxy-3-nitrobenzamido)hexanoic acid
SMILES: OC(=O)CCCCCNC(=O)c1ccc(O)c(c1)[N+]([O-])=O
Compound: N(6)-(2,4-dinitrophenyl)lysine
SMILES: NC(CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O
Compound: N(6)-(2,4-dinitrophenyl)-L-lysine
SMILES: N[C@@H](CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O
Compound: prostaglandin F2alpha 1-ethanolamide
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)NCCO
Compound: prostaglandin H2 1-ethanolamide
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)NCCO
Compound: N-(2,4-dinitrophenyl)serine
SMILES: OCC(Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O
Compound: N-(2,4-dinitrophenyl)-L-serine
SMILES: OC[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O
Compound: N-(2,4-dinitrophenyl)proline
SMILES: OC(=O)C1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
Compound: N-(2,4-dinitrophenyl)-L-proline
SMILES: OC(=O)[C@@H]1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
Compound: 6-(4-hydroxy-5-iodo-3-nitrobenzamido)hexanoic acid
SMILES: OC(=O)CCCCCNC(=O)c1cc(I)c(O)c(c1)[N+]([O-])=O
Compound: alizarin complexone
SMILES: OC(=O)CN(CC(O)=O)Cc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
Compound: 4-bromo-1-hydroxyanthraquinone-2-carboxylic acid
SMILES: OC(=O)c1cc(Br)c2C(=O)c3ccccc3C(=O)c2c1O
Compound: 1,3-dicyclohexylcarbodiimide
SMILES: C1CCC(CC1)N=C=NC1CCCCC1
Compound: 1,3-diisopropylcarbodiimide
SMILES: CC(C)N=C=NC(C)C
Compound: 1,3-di(p-tolyl)carbodiimide
SMILES: Cc1ccc(cc1)N=C=Nc1ccc(C)cc1
Compound: 8-amino-2,12-dihydroxy-4a,9-dihydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-10(4H)-one 2-oxide
SMILES: Nc1nc2nc3OC4COP(O)(=O)OC4=C(O)c3nc2c(=O)[nH]1
Compound: aflatoxin B1 8,9-dihydrodiol
SMILES: [H][C@]12OC(O)C(O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12
Compound: aflatoxin B1 dialdehyde
SMILES: [H]C(=O)C(O)C(C([H])=O)c1c(O)cc(OC)c2c3COC(=O)c3c(=O)oc12
Compound: 6-[2,3-Dihydroxy-1-(hydroxymethyl)propyl]-1,2-dihydro-7-hydroxy-9-methoxy-cyclopenta[c][1]benzopyran-3,4-dione
SMILES: COc1cc(O)c(C(CO)C(O)CO)c2oc(=O)c3C(=O)CCc3c12
Compound: Bandrowski's base
SMILES: Nc1ccc(cc1)\N=C1/C=C(N)\C(\C=C/1N)=N\c1ccc(N)cc1
Compound: 4,5-dianilinophthalimide
SMILES: O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc12
Compound: 3-acetyl-7-beta-D-glucopyranosyloxycoumarin
SMILES: CC(=O)c1cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O
Compound: 8-(3-chlorostyryl)caffeine
SMILES: Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Compound: 2-fluoroacetamide
SMILES: NC(=O)CF
Compound: Se-methyl-D-selenocysteine
SMILES: C[Se]C[C@@H](N)C(O)=O
Compound: Se-methyl-L-selenocysteinate
SMILES: C[Se]C[C@H](N)C([O-])=O
Compound: Se-methylselenocysteinate
SMILES: C[Se]CC(N)C([O-])=O
Compound: Se-methyl-D-selenocysteinate
SMILES: C[Se]C[C@@H](N)C([O-])=O
Compound: gentiacaulein
SMILES: COc1cc(O)c2c(c1)oc1ccc(O)c(OC)c1c2=O
Compound: Se-methyl-L-selenocysteinium
SMILES: C[Se]C[C@H]([NH3+])C(O)=O
Compound: Se-methyl-D-selenocysteinium
SMILES: C[Se]C[C@@H]([NH3+])C(O)=O
Compound: Se-methylselenocysteinium
SMILES: C[Se]CC([NH3+])C(O)=O
Compound: Gentianadine
SMILES: O=C1OCCc2ccncc12
Compound: 5'-amino-5'-deoxyuridine-2-phosphate
SMILES: NC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: (2Z,4E)-2-hydroxymuconic acid
SMILES: OC(=O)\C=C\C=C(/O)C(O)=O
Compound: Gentianaine
SMILES: N\C=C1/C(=O)CCOC1=O
Compound: 9-octadecynoyl-CoA
SMILES: CCCCCCCCC#CCCCCCCCC(=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: palmitoleoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCCCCCC/C=C\CCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 10'-apo-beta-carotenal
SMILES: [H]C(=O)\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
Compound: 8'-apo-beta,psi-caroten-8'-al
SMILES: [H]C(=O)C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
Compound: 2,6-dimethylocta-2,4,6-trienedial
SMILES: [H]C(=O)\C=C(C)\C=C\C=C(/C)C([H])=O
Compound: 4'-apo-beta-carotenal
SMILES: [H]C(=O)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\C1=C(C)CCCC1(C)C
Compound: 4'-apo-beta-carotenol
SMILES: C\C(CO)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Compound: (3R)-3-hydroxy-8'-apo-beta-carotenal
SMILES: [H]C(=O)C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C
Compound: Gentianamine
SMILES: OCC1COC(=O)c2cncc(C=C)c12
Compound: 12'-apo-beta-carotenal
SMILES: [H]C(=O)C(\C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
Compound: (3R)-3-hydroxy-12'-apo-beta-carotenal
SMILES: [H]C(=O)C(\C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C
Compound: 12'-apo-beta-carotenol
SMILES: C\C(CO)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Compound: (3R)-3-hydroxy-12'-apo-beta-carotenol
SMILES: C\C(CO)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
Compound: 2,6,10-trimethyldodeca-2,4,6,8,10-pentaenedial
SMILES: [H]C(=O)\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)C([H])=O
Compound: crocetin dialdehyde
SMILES: [H]C(=O)C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C([H])=O
Compound: hydroxy-beta-cyclocitral
SMILES: CC1=C(C=O)C(C)(C)C[C@H](O)C1
Compound: picrocrocin
SMILES: CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: safranal
SMILES: CC1=C(C=O)C(C)(C)CC=C1
Compound: 4,9-dimethyldodeca-2,4,6,8,10-pentaenedial
SMILES: [H]C(=O)\C=C\C(C)=C\C=C\C=C(C)\C=C\C([H])=O
Compound: rosafluene
SMILES: CC(\C=C\CO)=C/C=C/C=C(C)/C=C/CO
Compound: (3R)-hydroxy-beta-ionone
SMILES: CC(=O)\C=C\C1=C(C)C[C@@H](O)CC1(C)C
Compound: N-bromosuccinimide
SMILES: BrN1C(=O)CCC1=O
Compound: 13-apo-beta-carotenone
SMILES: CC(=O)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
Compound: 4-methylocta-2,4,6-trienedial
SMILES: [H]C(=O)\C=C\C=C(C)\C=C\C([H])=O
Compound: beta-cyclocitral
SMILES: CC1=C(C=O)C(C)(C)CCC1
Compound: pristane
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)C
Compound: (C5Me5)2U[=N-2,6-(i-Pr)2C6H3](SePh)
SMILES: CC(C)c1cccc(C(C)C)c1N=[U]123456789([Se]c%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C
Compound: Gentiodelphin
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O[C@@H]3O[C@H](COC(=O)\C=C\c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (C5Me5)2U[=N-2,6-(i-Pr)2C6H3](SPh)
SMILES: CC(C)c1cccc(C(C)C)c1N=[U]123456789(Sc%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C
Compound: phenyl N-(methylsulfonyl)imidoformate
SMILES: [H]\C(Oc1ccccc1)=N/S(C)(=O)=O
Compound: Gentioflavine
SMILES: CC1NC=C2C(=O)OCCC2=C1C=O
Compound: N-chlorosuccinimide
SMILES: ClN1C(=O)CCC1=O
Compound: N-iodosuccinimide
SMILES: IN1C(=O)CCC1=O
Compound: cis-tetradec-7-enoic acid
SMILES: CCCCCC\C=C/CCCCCC(O)=O
Compound: all-trans-1,6-seco-1,2-didehydroretinal
SMILES: CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=O
Compound: S-2-(dimethylamino)ethyl thiosulfate
SMILES: CN(C)CCSS(O)(=O)=O
Compound: tetrapropylammonium perruthenate
SMILES: [O-][Ru](=O)(=O)=O.CCC[N+](CCC)(CCC)CCC
Compound: Gentiopicrin
SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC=C3[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O
Compound: O-propanoyl-L-carnitine
SMILES: CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: O-propanoyl-D-carnitine
SMILES: CCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C
Compound: isophorone diisocyanate
SMILES: CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O
Compound: semi-beta-carotenone
SMILES: CC(=O)CCCC(C)(C)C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
Compound: dicyclohexylmethane-4,4'-diisocyanate
SMILES: O=C=NC1CCC(CC1)CC1CCC(CC1)N=C=O
Compound: citranaxanthin
SMILES: CC(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
Compound: diphenylmethane-4,4'-diisocyanate
SMILES: O=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1
Compound: 6'-apo-beta-carotenal
SMILES: [H]C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
Compound: 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enone
SMILES: C\C=C\C(=O)C1C(C)=CCCC1(C)C
Compound: gentisein
SMILES: Oc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1
Compound: 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide
SMILES: [Br-].Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1
Compound: captopril disulfide
SMILES: CC(CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
Compound: 4-sulfanilamidobenzoic acid
SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(O)=O
Compound: 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium
SMILES: Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1
Compound: dibenzothiazol-2-yl disulfide
SMILES: S(Sc1nc2ccccc2s1)c1nc2ccccc2s1
Compound: gentisin
SMILES: COc1cc(O)c2c(c1)oc1ccc(O)cc1c2=O
Compound: gentisyl alcohol
SMILES: C=1(C=C(C(=CC1)O)CO)O
Compound: sodium citrate
SMILES: [Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Compound: geraldone
SMILES: COc1cc(ccc1O)-c1cc(=O)c2ccc(O)cc2o1
Compound: esperamicin A1
SMILES: [H][C@@]1(O[C@@H]2O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC)[C@@H](C)O3)[C@H](O)[C@H]2O[C@H]2C[C@H](OC)[C@H](CO2)NC(C)C)C#C\C=C/C#C[C@]2(O)[C@H](O[C@H]3C[C@H](OC(=O)c4cc(OC)c(OC)cc4NC(=O)C(=C)OC)[C@H](O)[C@H](C)O3)C(=O)C(NC(=O)OC)=C1/C2=C\CSSSC
Compound: ethyl glyoxylate
SMILES: [H]C(=O)C(=O)OCC
Compound: Geraniin
SMILES: Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]3[C@@H]2OC(=O)C2=CC(=O)[C@]4(O)Oc5c(O)c(O)cc(c5[C@H]2C4(O)O)C(=O)O[C@@H]13
Compound: (S)-donepezil
SMILES: [H][C@]1(CC2CCN(CC2)Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1=O
Compound: (R)-donepezil
SMILES: [H][C@@]1(CC2CCN(CC2)Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1=O
Compound: 3,3',5-triiodo-L-thyronine zwitterion
SMILES: [NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O
Compound: geranyl acetate
SMILES: CC(C)=CCC\C(C)=C\COC(C)=O
Compound: 3,4-dihydroxymandelate
SMILES: OC(C([O-])=O)c1ccc(O)c(O)c1
Compound: tetraoxacalix[2]arene[2]triazine
SMILES: c1cc2cc(c1)oc1ncnc(n1)oc1cccc(c1)oc1ncnc(n1)o2
Compound: tetraazacalix[2]arene[2]triazine
SMILES: c1cc2cc(c1)[nH]c1ncnc(n1)[nH]c1cccc(c1)[nH]c1ncnc(n1)[nH]2
Compound: anthra[2,3-b]benzo[d]thiophene
SMILES: c1ccc2cc3cc4c(cc3cc2c1)sc1ccccc41
Compound: 2,9-diamino-5,7-bis(trimethylsilyl)benzo[a]pyrimido[2,1,6-cd]pyrrolizine-3,4,8-tricarbonitrile
SMILES: C[Si](C)(C)c1cc2c(c(N)c1C#N)c1nc(N)c(C#N)c3c(C#N)c(c2n13)[Si](C)(C)C
Compound: (S)-3-hydroxy-3-methyl-2-oxopentanoic acid
SMILES: CC[C@](C)(O)C(=O)C(O)=O
Compound: 3-hydroxy-3-methyl-2-oxopentanoate
SMILES: CCC(C)(O)C(=O)C([O-])=O
Compound: sodium 2,4-dinitrobenzenesulfonate
SMILES: [Na+].[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O
Compound: chromium(3+) trichloride
SMILES: [Cl-].[Cl-].[Cl-].[Cr+3]
Compound: 1-benzyl-2-chloromethylimidazole hydrochloride
SMILES: [H+].[Cl-].ClCc1nccn1Cc1ccccc1
Compound: (1E,4E)-germacrene B
SMILES: C\C1=C/CC\C(C)=C\CC(CC1)=C(C)C
Compound: Germine
SMILES: C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@@]45O[C@@]6(O)[C@@H](C[C@@H](O)[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CC[C@@H]6O
Compound: Gerrardine
SMILES: CN1[C@H](CC[C@@H]1C1SSC[C@@H]1O)C1SSC[C@@H]1O
Compound: 1,4-bis(2-ethylhexyl) sulfosuccinate
SMILES: CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O
Compound: 1-benzyl-2-chloromethylimidazole
SMILES: ClCc1nccn1Cc1ccccc1
Compound: palladium(II) chloride
SMILES: Cl[Pd]Cl
Compound: ethylene glycol dimethacrylate
SMILES: CC(=C)C(=O)OCCOC(=O)C(C)=C
Compound: nickel sulfate hexahydrate
SMILES: [Ni++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O
Compound: iron(3+) sulfate
SMILES: [Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
Compound: 2-hydroxypropyl methacrylate
SMILES: CC(O)COC(=O)C(C)=C
Compound: chromium(3+) trichloride hexahydrate
SMILES: [Cl-].[Cl-].[Cl-].[Cr+3].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H]
Compound: potassium dichromate
SMILES: [K+].[K+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O
Compound: alpha-D-Manp-(1->6)-D-Manp
SMILES: OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: alpha-D-Manp-(1->3)-D-Manp
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: N-(1-naphthyl)ethylenediamine dihydrochloride
SMILES: [Cl-].[Cl-].[NH3+]CC[NH2+]c1cccc2ccccc12
Compound: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-D-Manp
SMILES: OC[C@H]1O[C@H](OC[C@H]2OC(O)[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]1O
Compound: 5,8,11-icosatriynoic acid
SMILES: CCCCCCCCC#CCC#CCC#CCCCC(O)=O
Compound: D-xylopyranose
SMILES: O[C@@H]1COC(O)[C@H](O)[C@H]1O
Compound: alpha-L-Fuc-(1->3)-[beta-D-Xyl-(1->2)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](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]2NC(C)=O)[C@@H]1O
Compound: hydroxycitronellal
SMILES: [H]C(=O)CC(C)CCCC(C)(C)O
Compound: all-cis-icosa-11,14,17-trienoic acid
SMILES: C(CCC(O)=O)CCCCCC/C=C\C/C=C\C/C=C\CC