MonarchInit/C3PO huggingface dataset:
Compound: PA(2:0/PGF1alpha)
SMILES: P(OC[C@H](OC(=O)CCCCCC[C@@H]1[C@H]([C@H](O)C[C@@H]1O)/C=C/[C@@H](O)CCCCC)COC(=O)C)(O)(O)=O
Compound: [14]-Gingerol
SMILES: OC(CCCCCCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1
Compound: Cyclo(-D-Tyr-Arg-Gly-Asp-Cys(carboxymethyl)-OH) sulfoxide
SMILES: S1(=O)CC(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C1)CC2=CC=C(O)C=C2)CCCN=C(N)N)CC(O)=O)C(O)=O
Compound: PG(TXB2/a-21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC(CC)C)COC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O[C@@H]1/C=C/[C@@H](O)CCCCC)O)(OC[C@@H](O)CO)(O)=O
Compound: PE(24:1(15Z)/PGE2)
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C[C@@H]1[C@H]([C@H](O)CC1=O)/C=C/[C@@H](O)CCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: Gly-Pro-Arg-Pro-Lys
SMILES: O=C(N1C(CCC1)C(=O)NC(CCCCN)C(O)=O)C(NC(=O)C2N(CCC2)C(=O)CN)CCCN=C(N)N
Compound: PI(22:2(13Z,16Z)/20:3(6,8,11)-OH(5))
SMILES: P(OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)(OC[C@H](OC(=O)CCCC(O)/C=C/C=C/C\C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(O)=O
Compound: PC(24:1(15Z)/20:4(6E,8Z,11Z,14Z)+=O(5))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)([O-])=O
Compound: PC(PGF1alpha/24:1(15Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCC[C@@H]1[C@H]([C@H](O)C[C@@H]1O)/C=C/[C@@H](O)CCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: DG(2:0/18:1(12Z)-2OH(9,10)/0:0)
SMILES: O[C@@H](CCCCCCCC(O[C@H](COC(=O)C)CO)=O)[C@@H](O)C/C=C\CCCCC
Compound: Turosteride
SMILES: O=C(N(C(C)C)C(=O)NC(C)C)[C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](N(C(=O)CC4)C)CC3)C)CC2)CC1)C
Compound: 11-Hydroxy-D4-neuroprostane
SMILES: O[C@@H]1[C@H]([C@H](C(=O)C1)/C=C/[C@@H](O)C/C=C\C/C=C\C/C=C\CC)CCC(O)=O
Compound: PG(i-24:0/TXB2)
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O[C@@H]1/C=C/[C@@H](O)CCCCC)O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(OC[C@@H](O)CO)(O)=O
Compound: Janthitrem G
SMILES: O[C@]12[C@@]([C@@]3([C@@H](CC1)CC4=C3NC5=C4C=C6C(=C5)C=7[C@H](C6)C(OC(C7)(C)C)(C)C)C)(CC[C@@H]8O[C@@H]([C@H](OC(=O)C)C=C28)C(O)(C)C)C
Compound: DG(21:0/5-iso PGF2VI/0:0)
SMILES: O[C@@H]1[C@H]([C@H]([C@H](O)C1)/C=C/[C@H](O)CCCCC)C/C=C\CC(O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)CO)=O
Compound: DG(13:0/15:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCC)CO
Compound: PE(24:1(15Z)/20:4(6Z,8E,10E,14Z)-2OH(5S,12R))
SMILES: P(OC[C@H](OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\[C@@H](O)C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: N-Linoleoyl Tyrosine
SMILES: O=C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: PE(DiMe(13,5)/PGF1alpha)
SMILES: P(OC[C@H](OC(=O)CCCCCC[C@@H]1[C@H]([C@H](O)C[C@@H]1O)/C=C/[C@@H](O)CCCCC)COC(=O)CCCCCCCCCCCCC=2OC(=C(C2C)C)CCCCC)(OCCN)(O)=O
Compound: N-Myristoyl Threonine
SMILES: O=C(NC(C(O)C)C(O)=O)CCCCCCCCCCCCC
Compound: DG(PGJ2/14:0/0:0)
SMILES: O=C1[C@@H]([C@@H](C/C=C\CCCC(OC[C@@H](OC(=O)CCCCCCCCCCCCC)CO)=O)C=C1)/C=C/[C@@H](O)CCCCC
Compound: PC(6 keto-PGF1alpha/DiMe(13,5))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC=1OC(=C(C1C)C)CCCCC)COC(=O)CCCCC(=O)C[C@@H]2[C@H]([C@H](O)C[C@@H]2O)/C=C/[C@@H](O)CCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: PI(PGJ2/22:2(13Z,16Z))
SMILES: P1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CC=CCCCC(OC[C@@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)CO1)=O)C=CC(=O)[C@@H]([C@@H](O)[C@H]2O)/C=C/[C@@H](O)CCCCC)(O)=O
Compound: Cholylalanine
SMILES: OC1C2(C(C3C(C4(C(CC3O)CC(O)CC4)C)C1)CCC2C(CCC(=O)NC(C)C(O)=O)C)C
Compound: PG(a-25:0/PGJ2)
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C[C@@H]1[C@H](C(=O)C=C1)/C=C/[C@@H](O)CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(CC)C)(OC[C@@H](O)CO)(O)=O
Compound: SM(d16:2(4E,8Z)/6 keto-PGF1alpha)
SMILES: P(OC[C@H](NC(=O)CCCCC(=O)C[C@@H]1[C@H]([C@H](O)C[C@@H]1O)/C=C/[C@@H](O)CCCCC)[C@H](O)/C=C/CC/C=C\CCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: Deoxycholyltryptophan
SMILES: OC1C2(C(C3C(C4(C(CC3)CC(O)CC4)C)C1)CCC2C(CCC(=O)NC(CC=5C=6C(NC5)=CC=CC6)C(O)=O)C)C
Compound: N-Linoleoyl Tryptophan
SMILES: O=C(NC(CC=1C=2C(NC1)=CC=CC2)C(O)=O)CCCCCCC/C=C/C\C=C\CCCCC
Compound: PE(20:1(11Z)/6 keto-PGF1alpha)
SMILES: P(OC[C@H](OC(=O)CCCCC(=O)C[C@@H]1[C@H]([C@H](O)C[C@@H]1O)/C=C/[C@@H](O)CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: 7-Methyl-cholic acid
SMILES: OC1(C2C3C(C(CC3)C(CCC(O)=O)C)(C(O)CC2C4(C(C1)CC(O)CC4)C)C)C
Compound: DG(21:0/6 keto-PGF1alpha/0:0)
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCCCC)CC(=O)CCCCC(O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)CO)=O
Compound: PC(24:0/18:3(10,12,15)-OH(9))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCC(O)/C=C/C=C/C/C=C/CC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: 16-Hydroxyhexadecanoylcarnitine
SMILES: O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)CCCCCCCCCCCCCCCO
Compound: SM(d20:1/18:1(12Z)-2OH(9,10))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](NC(=O)CCCCCCC[C@H](O)[C@@H](O)C/C=C\CCCCC)[C@H](O)\C=C\CCCCCCCCCCCCCCC)([O-])=O
Compound: 9-Hydroxyoctadeca-2,4-dienoic acid
SMILES: OC(CCCCCCCCC)CCCC=CC=CC(O)=O
Compound: (1R,3S,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R)-3-ethoxy-7-ethyl-7-hydroxynon-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILES: O(C([C@@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)C)C)C#CCC(O)(CC)CC)CC
Compound: DG(19:0/PGF2alpha/0:0)
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCCCC)C/C=C/CCCC(O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)CO)=O
Compound: 12(r)-Hydroxyeicosatrienoic acid
SMILES: OC(CCCCCCCC)CCCC/C=C/C=C/C=C/C(O)=O
Compound: PC(18:1(11Z)/20:4(5Z,8Z,11Z,14Z)-OH(20))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO)COC(=O)CCCCCCCCC/C=C\CCCCCC)([O-])=O
Compound: Palmitoyl Ara-C
SMILES: O1[C@@H](N2C=CC(=NC2=O)NC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]1CO
Compound: 24(28)-Dehydromakisterone
SMILES: O[C@]12[C@@]([C@H](CC1)[C@@](O)([C@H](O)CC(C(O)(C)C)=C)C)(CCC3[C@@]4([C@@H](C[C@@H](O)[C@@H](O)C4)C(=O)C=C23)C)C
Compound: 2-Amino-6-(2-hydroxypropanoyl)-2,3-dihydro-1H-pteridin-4-one
SMILES: O=C1NC(NC2=NC=C(N=C21)C(=O)C(O)C)N
Compound: N-Myristoyl Asparagine
SMILES: O=C(NC(CC(=O)N)C(O)=O)CCCCCCCCCCCCC
Compound: 3'-C-Ethynylcytidine
SMILES: O1[C@@H]([C@@](O)([C@@H](O)[C@@H]1N2C=CC(=NC2=O)N)C#C)CO
Compound: Cholylasparagine
SMILES: OC1C2(C(C3C(C4(C(CC3O)CC(O)CC4)C)C1)CCC2C(CCC(=O)NC(CC(=O)N)C(O)=O)C)C
Compound: 5-alpha-Cholestane-3-beta,5,6-beta-triol, 6-acetate 3-(hydrogen succinate)
SMILES: O[C@]12[C@@]([C@@H]3[C@H]([C@H]4[C@@]([C@H](CC4)[C@@H](CCCC(C)C)C)(CC3)C)C[C@H]1OC(=O)C)(CC[C@H](OC(=O)CCC(O)=O)C2)C
Compound: SM(d18:0/18:1(12Z)-2OH(9,10))
SMILES: P(OC[C@H](NC(=O)CCCCCCC[C@H](O)[C@@H](O)C/C=C\CCCCC)[C@H](O)CCCCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Compound: 13-Azaprostanoic acid
SMILES: OC(=O)CCCCCC[C@@H]1[C@@H](NCCCCCCC)CCC1
Compound: (2R,3S)-2-Octyl-3-pentyloxane
SMILES: O1C(C(CCC1)CCCCC)CCCCCCCC
Compound: Bafilomycin A1(Baf-A1)
SMILES: O1C(O)(C(C(O)C(C2OC(=O)C(OC)=CC(=CC(C(O)C(CC(=CC=CC2OC)C)C)C)C)C)C)CC(O)C(C1C(C)C)C
Compound: Propylene carbonate
SMILES: O1C(COC1=O)C
Compound: ((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol
SMILES: OCC=1C2C(C(C2)C(C1)C3=C(OC)C=C(C=C3OC)C(CCCCCC)(C)C)(C)C
Compound: N-Stearoyl Methionine
SMILES: S(CCC(NC(=O)CCCCCCCCCCCCCCCCC)C(O)=O)C
Compound: [(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)CCCCCCC/C=C/CCCCCCCC)CO
Compound: Palmitoyl 3-carbacyclic Phosphatidic Acid
SMILES: P1(OC(CC1)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: (2R,5S,8R)-2,8-Dimethyl-5-propan-2-ylcyclodecan-1-one
SMILES: O=C1C(CCC(CCC(CC1)C)C(C)C)C
Compound: 10-Oxo-11-octadecen-13-olide
SMILES: O1C(CCCCC)C=CC(=O)CCCCCCCCC1=O
Compound: DG(12:0/18:1(12Z)-O(9S,10R)/0:0)
SMILES: O1C(C1C/C=C\CCCCC)CCCCCCCC(O[C@H](COC(=O)CCCCCCCCCCC)CO)=O
Compound: DG(21:0/PGF1alpha/0:0)
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCCCC)CCCCCCC(O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)CO)=O
Compound: N-Eicosapentaenoyl Lysine
SMILES: OC(=O)C(NC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)CCCCN
Compound: (Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid
SMILES: OC(=O)CCC\C=C\CC1C2N=NC(C1)(C2)CCCCC/C=C/C
Compound: 6''-Acetylliquiritin
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)COC(=O)C
Compound: DG(14:1(9Z)/14:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCC/C=C\CCCC)CO
Compound: SM(d18:2(4E,14Z)/PGE1)
SMILES: P(OC[C@H](NC(=O)CCCCCC[C@@H]1[C@H]([C@H](O)CC1=O)/C=C/[C@@H](O)CCCCC)[C@H](O)/C=C/CCCCCCCC/C=C\CCC)(OCC[N+](C)(C)C)([O-])=O
Compound: PG(22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)/i-20:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCC(O)\C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@@H](O)CO)(O)=O
Compound: 8-Bromoadenosine
SMILES: Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Br)nc12
Compound: 3-chloroprop-2-en-1-ol
SMILES: OCC=CCl
Compound: DG(14:1n5/0:0/18:4n3)
SMILES: O(C(=O)CCC/C=C\CCCCCCCC)C[C@@H](O)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: Basilimoside
SMILES: O([C@@H]1CC=2[C@@]([C@@H]3[C@H]([C@H]4[C@@]([C@H](CC4)[C@H](C)/C=C/C(C(C)(C)C)CC)(CC3)C)CC2)(CC1)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO
Compound: Tetracosapentenoic acid
SMILES: OC(=O)C=CC=CC=CC=CC=CCCCCCCCCCCCCC
Compound: 2-Gonen
SMILES: [C@H]12[C@@H]([C@@H]3C(CC1)CC=CC3)CC[C@H]4[C@H]2CCC4
Compound: CG 4305
SMILES: O[C@H]1[C@@H]([C@@H]2[C@H](C1)C\C(\C2)=C/C3=CC(=CC=C3)C(O)=O)/C=C/[C@@H](O)C4CCCCC4
Compound: DG(15:0/22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@@H](OC(=O)CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)CO
Compound: DG(17:0/PGJ2/0:0)
SMILES: O=C1[C@@H]([C@@H](C/C=C\CCCC(O[C@H](COC(=O)CCCCCCCCCCCCCCCC)CO)=O)C=C1)/C=C/[C@@H](O)CCCCC
Compound: 3-aminopicolinaldehyde
SMILES: O=CC=1N=CC=CC1N
Compound: Isocarbacyclin
SMILES: O[C@H]1[C@@H]([C@@H]2[C@H](C1)C=C(C2)CCCCC(O)=O)/C=C/[C@@H](O)CCCCC
Compound: Pyrazolopyrimidinone
SMILES: O=C1N=NC=2C1=NC=NC2
Compound: DG(PGE2/17:0/0:0)
SMILES: O[C@H]1[C@@H]([C@H](C(=O)C1)C/C=C\CCCC(OC[C@@H](OC(=O)CCCCCCCCCCCCCCCC)CO)=O)/C=C/[C@@H](O)CCCCC
Compound: Lilopristone
SMILES: O[C@@]1([C@@]2([C@H]([C@H]3C([C@H](C2)C4=CC=C(N(C)C)C=C4)=C5C(CC3)=CC(=O)CC5)CC1)C)/C=C\CO
Compound: DG(8:0/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/0:0)
SMILES: O[C@H](CCCC(O[C@H](COC(=O)CCCCCCC)CO)=O)[C@H](O)\C=C/C=C\C=C\C=C\[C@@H](O)C/C=C\CC
Compound: Caffeinol
SMILES: O=C1N(C(=O)N(C=2N=CN(C21)C)C)CO
Compound: 1-Ethoxy-p-menth-2-ene
SMILES: O(C1(CCC(C(C)C)C=C1)C)CC
Compound: Minaxolone
SMILES: O([C@H]1C[C@@]2([C@@H]3[C@H]([C@H]4[C@](C[C@H]3N(C)C)([C@H](CC4)C(=O)C)C)CC[C@H]2C[C@@H]1O)C)CC
Compound: Docosa-2,4,6,8,10-pentaenoic acid
SMILES: OC(=O)\C=C\C=C\C=C\C=C\C=C\CCCCCCCCCCC
Compound: P-Hydroxyhippuryl-his-leu-OH
SMILES: O=C(N[C@@H](CC(C)C)C(O)=O)[C@@H](NC(=O)CNC(=O)C1=CC=C(O)C=C1)CC=2NC=NC2
Compound: 1-(4-(5-Maleimidopentyl)aminobenzyl)ethylenediaminetetraacetic acid
SMILES: OC(=O)CN(C(CN(CC(O)=O)CC(O)=O)CC1=CC=C(NCCCCCN2C(=O)C=CC2=O)C=C1)CC(O)=O
Compound: 3-hydroxypristanic acid
SMILES: OC(CCC(CCCC(CCCC(C)C)C)C)C(C)C(O)=O
Compound: (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one
SMILES: O1C(CCCCCCCCCCCCC)CC2=C(C1=O)C(O)=CC=C2
Compound: 4-Benzyloxyindole
SMILES: O(C=1C2=C(NC=C2)C=CC1)CC3=CC=CC=C3
Compound: Cebranopadol
SMILES: FC1=CC=2C3=C(NC2C=C1)C4(OCC3)CCC(N(C)C)(CC4)C5=CC=CC=C5
Compound: Chenodeoxycholylthreonine
SMILES: OC1C2C3C(C(CC3)C(CCC(=O)NC(C(O)C)C(O)=O)C)(CCC2C4(C(C1)CC(O)CC4)C)C
Compound: 6-(Cyclopentylideneamino)-1H-pyrimidin-2-one
SMILES: O=C1NC(N=C2CCCC2)=CC=N1
Compound: (24R)-24,25-Dihydroxyvitamin D2/(24R)-24,25-dihydroxyergocalciferol
SMILES: O[C@](\C=C\[C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)C)C)(C(O)(C)C)C
Compound: (8S,9S,10R,13R,14S,17S)-17-Ethyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene
SMILES: C12C(C(CC1)CC)(CCC3C2CCC4C3(C)C=CCC4)C
Compound: 7-N-(2-((2-(gamma-L-Glutamylamino)ethyl)dithio)ethyl)mitomycin C
SMILES: S(SCCNC(=O)CC[C@H](N)C(O)=O)CCNC=1C(=O)C=2[C@H]([C@]3(OC)N(C[C@@H]4N[C@H]34)C2C(=O)C1C)COC(=O)N
Compound: TG(14:0/14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: O(C(=O)CCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: Pipercitine
SMILES: O=C(N1CCCCC1)/C=C/CCCCCCCCCCCCCCC
Compound: chloroacetate
SMILES: [O-]C(=O)CCl
Compound: 6,10,14-Trimethyl-2-methylenepentadecanal
SMILES: O=CC(CCCC(CCCC(CCCC(C)C)C)C)=C
Compound: 1-O-Myristoyl-2-acetyl-glycerol
SMILES: O(C(=O)CCCCCCCCCCCCC)CC(OC(=O)C)CO
Compound: (2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid
SMILES: O(CC(C1=CC=CC=C1)C2=CC=CC=C2)CC(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Compound: Deoxycholylcysteine
SMILES: SCC(NC(=O)CCC(C1C2(C(C3C(C4(C(CC3)CC(O)CC4)C)CC2O)CC1)C)C)C(O)=O
Compound: 3-Eicosyne
SMILES: C(CCCCCCCC)CCCCCCCC#CCC
Compound: 9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester
SMILES: P1(OCC(C1)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O
Compound: 1-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrimidin-2-one
SMILES: O1C(C(O)C(O)C1ON2C=CC=NC2=O)CO
Compound: Monoglutamyl folate
SMILES: O(C(=O)CC[C@H](NC(=O)C1=CC=C(NCC=2N=C3C(=NC2)N=C(NC3=O)N)C=C1)C(O)=O)C(=O)[C@@H](N)CCC(O)=O
Compound: Ethanol and folate
SMILES: O(C(=O)CC[C@H](NC(=O)C1=CC=C(NCC=2N=C3C(=NC2)N=C(NC3=O)N)C=C1)C(O)=O)CC
Compound: N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-9-methyl-9H-purin-6-amine
SMILES: N([C@@H]1[C@H]2C[C@@H](C1)CC2)C=3N=CN=C4N(C=NC34)C
Compound: Carminomycin II
SMILES: O(C1CC(O)(CC2=C1C(O)=C3C(=C2O)C(=O)C4=C(C3=O)C(O)=CC=C4)C(=O)C)C5OC(C(OC(OC(CO)C)CC(O)C)C(N)C5)C
Compound: Sialyl Lex tetra
SMILES: O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]([C@@H](O)[C@H](O)CO)[C@@H](O)C=O)[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@]4(O[C@H]([C@H](NC(=O)C)[C@@H](O)C4)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]3O)CO
Compound: VINYLSULFONIC ACID
SMILES: S(O)(=O)(=O)C=C
Compound: 1,10-Phenanthroline-5,6-dione
SMILES: O=C1C2=C(N=CC=C2)C=3N=CC=CC3C1=O
Compound: N-[6-(2,3-Difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILES: FC1=C(C2CCC(NC(=O)N3CCC(N4C5=C(NC4=O)N=CC=C5)CC3)C(=O)N(C2)CC(F)(F)F)C=CC=C1F
Compound: Etamucine
SMILES: O1C(C(NC(=O)C)C(C(O)C1CO)COC2OC(C(O)C(O)C2O)C(O)=O)COCC3C(O)C(O)(C(OC3C(O)=O)OCC4C(NC(=O)C)C(OC(C4O)CO)O)C
Compound: Histidine glutamate
SMILES: O(OC(=O)C(N)CC=1NC=NC1)C(=O)[C@H](N)CCC(O)=O
Compound: (2S)-2-[[(2S)-2-Aminopropanoyl]-naphthalen-2-ylamino]pentanedioic acid
SMILES: O=C(N(C(CCC(O)=O)C(O)=O)C1=CC=2C(C=C1)=CC=CC2)C(N)C
Compound: PBD dimer
SMILES: O=C1N2[C@@H](CC(=C2)C3=CC=C(OC)C=C3)C=NC=4C1=CC(OC)=C(OCCCOC=5C=C6N=C[C@H]7N(C=C(C7)C8=CC=C(N)C=C8)C(=O)C6=CC5OC)C4
Compound: DL-2,5-Dihydrophenylalanine
SMILES: OC(=O)C(N)CC=1CC=CCC1
Compound: 3-Amino-4-sulfanylbutane-1-sulfonic acid
SMILES: S(O)(=O)(=O)CCC(N)CS
Compound: 2,8-Quinolinediol 2-sulfate
SMILES: S(OC1=NC2=C(C=C1)C=CC=C2O)(O)(=O)=O
Compound: D-Glucamine
SMILES: O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CN
Compound: N-Methyl-N'-nitrosoguanidine
SMILES: O=NN\C(=N\C)\N
Compound: (2R,3S)-3-Hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
SMILES: O[C@@H]1[C@@H]([N+](CC1)(C)C)C([O-])=O
Compound: Glyceryl methylmethacrylate
SMILES: O(CC(O)CO)C(=O)C(C)=CC
Compound: 2-Amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-3H-purin-6-one
SMILES: OCC(CN1C=2N=C(NC(=O)C2N=C1)N)CCO
Compound: 2',3'-Didehydro-2',3'-dideoxycytidine
SMILES: O1[C@@H](N2C=CC(=NC2=O)N)C=C[C@H]1CO
Compound: PIP(16:1(9Z)/TXB2)
SMILES: P1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H]([C@@H](O)CC(O[C@@H]([C@@H](O)[C@H]2OP(O)(O)=O)C=C[C@@H](O)CCCCC)O)CC=CCCCC(O[C@@H](CO1)COC(=O)CCCCCCC/C=C\CCCCCC)=O)(O)=O
Compound: [(1R,5R)-5-(6-Aminopurin-9-yl)cyclohex-3-en-1-yl]methanol
SMILES: OC[C@H]1C[C@@H](N2C3=NC=NC(N)=C3N=C2)C=CC1
Compound: PC(20:0/LTE4)
SMILES: S([C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC)C[C@H](N)C(O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)([O-])=O)=O
Compound: S-Nitrosohomocysteine
SMILES: S(N=O)CC[C@H](N)C(O)=O
Compound: 4-Azidobenzenesulfonamide
SMILES: S(=O)(=O)(N)C1=CC=C(N=[N+]=[N-])C=C1
Compound: Arctinal
SMILES: S1C(C=2SC(=CC2)C#CC)=CC=C1C=O
Compound: 6-hydroxy-L-homoarginine(1+)
SMILES: [O-]C([C@H](CCCC(NC(N)=[NH2+])O)[NH3+])=O
Compound: 5-hydroxy-L-arginine(1+)
SMILES: NC(=[NH2+])NC(O)CC[C@H]([NH3+])C([O-])=O
Compound: cyclo(L-arginyl-(Z)-dehydro-3,4-dihydroxytyrosyl)
SMILES: C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)O)O)=O
Compound: 1,2,4-Tris(methylene)cyclohexane
SMILES: C1CC(C(CC1=C)=C)=C
Compound: N,N-Dimethyl-N-(4-piperidinyl)amine
SMILES: N(C1CCNCC1)(C)C
Compound: N,N-Dimethylbenzylamine
SMILES: N(CC1=CC=CC=C1)(C)C
Compound: 1-Acetyl-4-piperidinamine
SMILES: O=C(N1CCC(N)CC1)C
Compound: 2-Isopropyl-N-methylaniline
SMILES: N(C=1C(C(C)C)=CC=CC1)C
Compound: 6-Hydroxytropinone
SMILES: OC1[C@@H]2N([C@H](C1)CC(=O)C2)C
Compound: 1,4-Diaminonaphthalene
SMILES: NC=1C=2C(C(N)=CC1)=CC=CC2
Compound: 3-Acetylindole
SMILES: O=C(C=1C=2C(NC1)=CC=CC2)C
Compound: 5,6,7,8-Tetrahydro-2,4-dimethylquinoline
SMILES: N=1C2=C(CCCC2)C(=CC1C)C
Compound: DL-2-Fluorophenylglycine
SMILES: FC=1C(C(N)C(O)=O)=CC=CC1
Compound: 1-(2,2,2-Trifluoroethyl)-4-piperidinylamine
SMILES: FC(F)(F)CN1CCC(N)CC1
Compound: Glycyl-L-norleucine
SMILES: OC(=O)[C@@H](NC(=O)CN)CCCC
Compound: 4-Hydroxyquinoline-2-carbaldehyde
SMILES: O=C1C=2C(NC(=C1)C=O)=CC=CC2
Compound: 3-(4-Formylaminobutyryl)pyridine
SMILES: O=C(CCCNC=O)C=1C=CC=NC1
Compound: N.alpha.-Benzyl-D-alanine methyl ester
SMILES: O(C(=O)[C@H](NCC1=CC=CC=C1)C)C
Compound: 8-Ocimenyl acetate
SMILES: O(C/C(=C/C/C=C(/C)\C=C)/C)C(=O)C
Compound: 1-Benzoyl-4-piperidinamine
SMILES: O=C(N1CCC(N)CC1)C2=CC=CC=C2
Compound: 7-Hydroxy-4-(methoxymethyl)coumarin
SMILES: O1C2=C(C(COC)=CC1=O)C=CC(O)=C2
Compound: Triethylene glycol monobutyl ether
SMILES: O(CCCC)CCOCCOCCO
Compound: 2-Propenoic acid, 3-(2,4-dimethoxyphenyl)-, (E)-
SMILES: O(C1=C(C=CC(OC)=C1)/C=C/C(O)=O)C
Compound: N-Methyl-N-(tetrahydro-2-furanylmethyl)-4-piperidinamine
SMILES: O1C(CN(C2CCNCC2)C)CCC1
Compound: 6-Bromoquinolin-2-ol
SMILES: BrC1=CC2=C(NC(=O)C=C2)C=C1
Compound: Glechomafuran
SMILES: O1C2(C1CC3=C(OC=C3C)CC4(OC4CC2)C)C
Compound: O-Desmethyl-cis-tramadol
SMILES: OC1(C(CCCC1)CN(C)C)C2=CC(O)=CC=C2
Compound: Mordant yellow 12
SMILES: [Na+].OC1=C(C=C(/N=N/C2=CC=C(N)C=C2)C=C1)C([O-])=O
Compound: 3-Acetyl-7-diethylaminocoumarin
SMILES: O1C=2C=C(N(CC)CC)C=CC2C=C(C1=O)C(=O)C
Compound: 3-Deazaneplanocin A
SMILES: O[C@H]1[C@H](N2C3=C(N=C2)C(=NC=C3)N)C=C([C@H]1O)CO
Compound: 8-Deoxylactucin
SMILES: CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CC1)C(CO)=CC2=O
Compound: 4-Methylumbelliferyl heptanoate
SMILES: O(C(=O)CCCCCC)C1=CC=2OC(=O)C=C(C2C=C1)C
Compound: N-Decanoyl-p-nitroaniline
SMILES: O=C(NC1=CC=C([N+]([O-])=O)C=C1)CCCCCCCCC
Compound: 4-Methyl-N-((4-methyl-1-piperazinyl)carbonyl)benzenesulfonamide
SMILES: S(=O)(=O)(NC(=O)N1CCN(CC1)C)C2=CC=C(C=C2)C
Compound: 9-(Benzylamino)-1,2,3,4-tetrahydroacridin-1-ol
SMILES: OC1CCCC2=NC=3C(C(NCC4=CC=CC=C4)=C12)=CC=CC3
Compound: Carbamic acid, N-[2-(2-naphthalenyl)ethyl]-, 2-(1-methylethyl)phenyl ester
SMILES: O(C=1C(C(C)C)=CC=CC1)C(=O)NCCC2=CC=3C(C=C2)=CC=CC3
Compound: Teucrin A
SMILES: O1C(=O)[C@]2([C@@H]3C=4[C@@H](OC(=O)C4CCC3)[C@@H](O)[C@H]2C)C[C@H]1C=5C=COC5
Compound: Farnesylthiosalicylamide
SMILES: S(CC=C(CCC=C(CCC=C(C)C)C)C)C=1C(=CC=CC1)C(=O)N
Compound: 3,4-Dehydrocilostazol
SMILES: O(CCCCC=1N(N=NN1)C2CCCCC2)C3=CC4=C(NC(=O)C=C4)C=C3
Compound: p-Chlorofentanyl
SMILES: ClC1=CC=C(N(C2CCN(CC2)CCC3=CC=CC=C3)C(=O)CC)C=C1
Compound: Methanone, (4-ethyl-1-naphthalenyl)[1-(5-hydroxypentyl)-1H-indol-3-yl]-
SMILES: O=C(C=1C=2C(N(CCCCCO)C1)=CC=CC2)C=3C=4C(C(=CC3)CC)=CC=CC4
Compound: (S)-N-(1-Amino-3-methyl-1-oxobutan-2-yl)-1-(5-fluoropentyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILES: FCCCCCN1N=C(C=C1C(=O)N[C@@H](C(C)C)C(=O)N)C2=CC=C(F)C=C2
Compound: Racemoramide
SMILES: O=C(N1CCCC1)C(C(CN2CCOCC2)C)(C3=CC=CC=C3)C4=CC=CC=C4
Compound: PETILINE
SMILES: O=C1C2C(C3C(C4C(C(CC4)C(C5=NCC(CC5)C)C)(CC3)C)C1)(CCC(O)C2)C
Compound: 7.alpha.-Hydroxy-3-oxo-4-cholestenoic acid
SMILES: O[C@H]1[C@H]2[C@H]3[C@@]([C@H](CC3)[C@@H](CCC[C@@H](C)C(O)=O)C)(CC[C@@H]2[C@@]4(C(C1)=CC(=O)CC4)C)C
Compound: 3-Hydroxyoleylcarnitine
SMILES: OC(C[N+](C)(C)C)(CCC(O)CCCCC/C=C\CCCCCCCC)CC([O-])=O
Compound: 3-Acetyl-11-keto-.beta.-boswellic acid
SMILES: O([C@H]1[C@](C2[C@@](C3[C@]([C@]4(C(C5[C@@](CC4)(CC[C@H]([C@@H]5C)C)C)=CC3=O)C)(CC2)C)(CC1)C)(C)C(O)=O)C(=O)C
Compound: cyclo(L-arginyl-(Z)-dehydro-4-O-homoseryl-tyrosyl)
SMILES: C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H]([NH3+])C(=O)[O-])O)=O
Compound: NK13650 B(2-)
SMILES: C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H](NC(=O)C[C@](CC([O-])=O)(C(=O)[O-])O)C(=O)[O-])O)=O
Compound: NK13650 D(2-)
SMILES: C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H](NC(=O)C[C@](CC([O-])=O)(C(=O)[O-])O)C(=O)[O-])OC)=O
Compound: NK13650 C(3-)
SMILES: C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H](NC(=O)C[C@](CC(N[C@H](C([O-])=O)CC([O-])=O)=O)(C(=O)[O-])O)C(=O)[O-])OC)=O
Compound: NK13650 A(3-)
SMILES: C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H](NC(=O)C[C@](CC(N[C@H](C([O-])=O)CC([O-])=O)=O)(C(=O)[O-])O)C(=O)[O-])O)=O
Compound: (22E,24R)-6alpha-methoxy-7alpha,15beta-dihydroxyergosta-4,8(14),22-triene-3-one
SMILES: C1[C@]2(C(=CC(C1)=O)[C@H]([C@H](C=3[C@@H]2CC[C@]4(C3[C@@H](C[C@@H]4[C@@H](/C=C/[C@@H](C(C)C)C)C)O)C)O)OC)C
Compound: (22E,24R)-5alpha,6alpha-epoxy3beta,7alpha,14beta-trihydroxy-ergosta-8,22,dien-15-one
SMILES: C1[C@]2([C@]3(C[C@H](C1)O)[C@H]([C@H](C4=C2CC[C@]5([C@@]4(C(C[C@@H]5[C@@H](/C=C/[C@@H](C(C)C)C)C)=O)O)C)O)O3)C
Compound: cyclo(L-arginyl-L-tryptophyl)(+1)
SMILES: C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CC2=CNC3=C2C=CC=C3)=O
Compound: alpelisib
SMILES: CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F
Compound: tris(4-chlorophenyl)methanol
SMILES: OC(C1=CC=C(Cl)C=C1)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
Compound: tris(4-chlorophenyl)methane
SMILES: ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
Compound: O-(arachidonyl)-beta-D-glucuronate
SMILES: C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O[C@@H]1O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)=O
Compound: 20-O-(beta-D-glucuronosyl)-(5Z,8Z,11Z,14Z)-eicosatetraenoate(2-)
SMILES: O([C@@H]1O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
Compound: 15-O-(beta-D-glucuronosyl)-(5Z,8Z,11Z,14Z)-eicosatetraenoate(2-)
SMILES: O([C@@H]1O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)C(CCCCC)\C=C\C=C/C/C=C\C/C=C\CCCC([O-])=O
Compound: 15-O-(beta-D-glucuronosyl)-prostaglandin B1(2-)
SMILES: [C@H]1(O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)O[C@H](\C=C\C2=C(C(CC2)=O)CCCCCCC([O-])=O)CCCCC
Compound: (E)-4-O-(beta-D-glucuronosyl)-ferulate(2-)
SMILES: [C@H]1(O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)OC=2C=CC(=CC2OC)/C=C/C(=O)[O-]
Compound: (E)-ferulic acid beta-D-glucuronate ester
SMILES: [C@H]1(O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)OC(\C=C\C=2C=CC(=C(C2)OC)O)=O
Compound: givinostat hydrochloride
SMILES: Cl.CCN(CC)CC1=CC2=C(C=C1)C=C(COC(=O)NC1=CC=C(C=C1)C(=O)NO)C=C2
Compound: givinostat(1+)
SMILES: CC[NH+](CC)CC1=CC2=C(C=C1)C=C(COC(=O)NC1=CC=C(C=C1)C(=O)NO)C=C2
Compound: givinostat hydrochloride monohydrate
SMILES: O.Cl.CCN(CC)CC1=CC2=C(C=C1)C=C(COC(=O)NC1=CC=C(C=C1)C(=O)NO)C=C2
Compound: 5-hydroxy-L-arginine
SMILES: N[C@@H](CCC(O)NC(N)=N)C(O)=O
Compound: 2',4'-dihydroxychalcone
SMILES: C1(C(/C=C/C2=CC=CC=C2)=O)=C(C=C(O)C=C1)O
Compound: 4,2'-dihydroxychalcone
SMILES: C1(C(/C=C/C2=CC=C(C=C2)O)=O)=CC=CC=C1O
Compound: NP-313
SMILES: CC(NC=1C(=O)C2=C(C(C1Cl)=O)C=CC=C2)=O
Compound: GSK503
SMILES: O=C(C1=CC(C2=CC=C(N3CCN(C)CC3)N=C2)=CC4=C1C(C)=CN4C(C)C)NCC5=C(C)C=C(C)NC5=O
Compound: KYT 0353
SMILES: N[C@H](C(O)=O)CC1=CC(Cl)=C(C(Cl)=C1)OCC2=C3OC(C4=CC=CC=C4)=NC3=CC(N)=C2.Cl.Cl
Compound: ceralasertib
SMILES: C[C@@H]1COCCN1C2=NC(=NC(=C2)C3(CC3)[S@](=N)(=O)C)C4=C5C=CNC5=NC=C4
Compound: 7-desacetoxy-6,7-dehydrogedunin
SMILES: C[C@@]12CCC3[C@]4(C=CC(=O)C(C4C=C[C@]3(C15C(O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C
Compound: talazoparib
SMILES: CN1C(=NC=N1)[C@@H]2[C@H](NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F
Compound: ER 27319 maleate
SMILES: CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3N2CCCN)C.C(=C\C(=O)O)\C(=O)O
Compound: NNC 05-2090 hydrochloride
SMILES: OC1(CCN(CC1)CCCN2C3=C(C4=C2C=CC=C4)C=CC=C3)C5=C(OC)C=CC=C5.Cl
Compound: triapine
SMILES: [H]C(=NNC(N)=S)C1=C(N)C=CC=N1
Compound: IPAG
SMILES: IC1=CC=C(NC(=N)NC2C3CC4CC(C3)CC2C4)C=C1
Compound: 2,3-DCPE hydrochloride
SMILES: Cl.OCCNCCCOC1=C(Cl)C(Cl)=CC=C1
Compound: pacritinib
SMILES: C(CN1CCCC1)OC1=C2COC\C=C\COCC3=CC=CC(=C3)C3=CC=NC(NC(C=C1)=C2)=N3
Compound: telatinib
SMILES: CNC(=O)C1=NC=CC(COC2=NN=C(NC3=CC=C(Cl)C=C3)C3=C2OC=C3)=C1
Compound: resminostat
SMILES: CN(C)CC1=CC=C(C=C1)S(=O)(=O)N1C=CC(\C=C\C(=O)NO)=C1
Compound: orteronel
SMILES: CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)[C@@]1(O)CCN2C=NC=C12
Compound: sappanone A dimethyl ether
SMILES: COC1=CC2=C(C=C1)C(=O)/C(=C/C3=CC(=C(C=C3)OC)O)/CO2
Compound: tasquinimod
SMILES: CN1C2=C(C(=CC=C2)OC)C(=C(C1=O)C(=O)N(C)C3=CC=C(C=C3)C(F)(F)F)O
Compound: varlitinib
SMILES: C[C@@H]1COC(NC2=CC3=C(C=C2)N=CN=C3NC2=CC(Cl)=C(OCC3=NC=CS3)C=C2)=N1
Compound: PF-04691502
SMILES: CC1=C2C=C(C(=O)N(C2=NC(=N1)N)C3CCC(CC3)OCCO)C4=CN=C(C=C4)OC
Compound: volasertib
SMILES: CC[C@H]1N(C(C)C)C2=NC(NC3=C(OC)C=C(C=C3)C(=O)N[C@H]3CC[C@@H](CC3)N3CCN(CC4CC4)CC3)=NC=C2N(C)C1=O
Compound: RS 17053 hydrochloride
SMILES: CC(C)(CC1=CNC2=C1C=C(C=C2)Cl)NCCOC3=CC=CC=C3OCC4CC4.Cl
Compound: (R)-(-)-niguldipine hydrochloride
SMILES: O=C(OC)C1=C(C)NC(C)=C(C(OCCCN2CCC(C3=CC=CC=C3)(C4=CC=CC=C4)CC2)=O)[C@@H]1C5=CC=CC([N+]([O-])=O)=C5.Cl
Compound: 10-DEBC hydrochloride
SMILES: CCN(CC)CCCCN1C2=CC=CC=C2OC3=C1C=C(C=C3)Cl.Cl
Compound: ZK 93423 hydrochloride
SMILES: CCOC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC(=C3)OCC4=CC=CC=C4.Cl
Compound: A-7 hydrochloride
SMILES: C1=CC2=C(C=CC=C2Cl)C(=C1)S(=O)(=O)NCCCCCCCCCCN.Cl
Compound: riviciclib
SMILES: [H][C@]1(CCN(C)[C@H]1CO)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=CC=C1Cl
Compound: SDM25N hydrochloride
SMILES: CC(=C)CN1CC[C@]23[C@@H]4C5=C(C[C@]2(C1CC6=C3C(=C(C=C6)O)O4)O)C7=CC=CC=C7N5.Cl
Compound: TAK-733
SMILES: CN1C(=O)C(F)=C(NC2=C(F)C=C(I)C=C2)C2=C1N=CN(C[C@@H](O)CO)C2=O
Compound: WIN 64338 hydrochloride
SMILES: CCCC[P+](CCCC)(CCCC)CC1=CC=C(C=C1)NC(=O)[C@H](CC2=CC3=CC=CC=C3C=C2)N/C(=N/C4CCCCC4)/NC5CCCCC5.Cl.[Cl-]
Compound: 3-CPMT
SMILES: Cl.CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=C(Cl)C=C4
Compound: savolitinib
SMILES: C[C@H](N1N=NC2=NC=C(N=C12)C1=CN(C)N=C1)C1=CN2C=CN=C2C=C1
Compound: cephalot-3(20)-ene
SMILES: C[C@]12CC[C@]3([C@@H](CC[C@@]4([C@]3([C@]1([C@](C(CCC2)=C)([H])C4)[H])[H])[H])C)C
Compound: 3-flavene
SMILES: O1C(C=CC2=CC=CC=C12)C1=CC=CC=C1
Compound: 6-nitro-2-phenyl-2H-chromene
SMILES: C=1C2=C(C=CC1[N+](=O)[O-])OC(C=C2)C=3C=CC=CC3
Compound: 6,8-dichloro-2-phenyl-2H-chromene
SMILES: C=1C2=C(C(=CC1Cl)Cl)OC(C=C2)C=3C=CC=CC3
Compound: 8-Epideoxyloganic acid
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)=O
Compound: 6-nitro-2-octyl-2H-chromene
SMILES: C=1C2=C(C=CC1[N+](=O)[O-])OC(C=C2)CCCCCCCC
Compound: pacritinib(1+)
SMILES: C(C[NH+]1CCCC1)OC1=C2COC\C=C\COCC3=CC=CC(=C3)C3=CC=NC(NC(C=C1)=C2)=N3
Compound: pacritinib citrate
SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O.C(CN1CCCC1)OC1=C2COC\C=C\COCC3=CC=CC(=C3)C3=CC=NC(NC(C=C1)=C2)=N3
Compound: sulfopin
SMILES: CC(C)(C)CN(C1CCS(=O)(=O)C1)C(=O)CCl
Compound: DENSPM
SMILES: CCNCCCNCCCNCCCNCC
Compound: danicopan
SMILES: N=1C(=NC=C(C1)C=2C=CC3=C(C2)C(=NN3CC(=O)N4[C@@H](C[C@H](C4)F)C(NC=5C=CC=C(N5)Br)=O)C(C)=O)C
Compound: 6-chloro-2-phenyl-2H-chromene
SMILES: C=1C2=C(C=CC1Cl)OC(C=C2)C=3C=CC=CC3
Compound: 6-bromo-2-phenyl-2H-chromene
SMILES: C=1C2=C(C=CC1Br)OC(C=C2)C=3C=CC=CC3
Compound: 2-phenyl-2H-chromen-8-ol
SMILES: C=1C2=C(C(=CC1)O)OC(C=C2)C=3C=CC=CC3
Compound: 6,8-ditert-butyl-2-phenyl-2H-chromene
SMILES: C=1C2=C(C(=CC1C(C)(C)C)C(C)(C)C)OC(C=C2)C=3C=CC=CC3
Compound: 6,8-dichloro-2-octyl-2H-chromene
SMILES: C=1C2=C(C(=CC1Cl)Cl)OC(C=C2)CCCCCCCC
Compound: avenalumate
SMILES: OC1=CC=C(C=C1)/C=C/C=C/C([O-])=O
Compound: 2-hexadecenal
SMILES: [H]C(=O)C([H])=C([H])CCCCCCCCCCCCC
Compound: (S)-tolvaptan
SMILES: CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@H](O)C2=CC(Cl)=CC=C12
Compound: N-{4-[(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl}-2-methylbenzamide
SMILES: CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCCC(O)C2=CC(Cl)=CC=C12
Compound: (R)-tolvaptan
SMILES: CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=CC(Cl)=CC=C12
Compound: 3-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(CC(CC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: Sesterviridene A
SMILES: CC(C)[C@H]1CCC2=CC34[C@@H](C)CC[C@@]5([H])[C@@H](C)CCC5(C3C)[C@]4([H])C[C@@]21C
Compound: (3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
SMILES: [C@@H](O)([C@@H](O)C(C(=O)[O-])=O)[C@@H](CO)O
Compound: (3S,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
SMILES: [C@@H](O)([C@H](O)C(C(=O)[O-])=O)[C@H](CO)O
Compound: (3S,4S,5R)-3,4,5-trihydroxy-2-oxohexanoate
SMILES: [C@@H](O)([C@H](O)C(C(=O)[O-])=O)[C@@H](C)O
Compound: (3S,4R,5R)-3,4,5-trihydroxy-2-oxohexanoate
SMILES: [C@H](O)([C@H](O)C(C(=O)[O-])=O)[C@@H](C)O
Compound: (3S,4S,5S)-3,4,5-trihydroxy-2-oxohexanoate
SMILES: [C@@H](O)([C@H](O)C(C(=O)[O-])=O)[C@H](C)O
Compound: (3S,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptanoate
SMILES: [C@@H](O)([C@H](O)C(C(=O)[O-])=O)[C@@H]([C@@H](CO)O)O
Compound: BAY 73-6691
SMILES: C[C@H](CC1=NC2=C(C=NN2C2=CC=CC=C2Cl)C(=O)N1)C(F)(F)F
Compound: Mo(VI)O3-molybdopterin adenosine dinucleotide(4-)
SMILES: C=12C(=O)NC(N)=NC1N[C@]3([C@@](N2)(C4=C([C@@H](COP(=O)(OP(=O)(OC[C@@H]5[C@H]([C@H]([C@H](N6C=7N=CN=C(C7N=C6)N)O5)O)O)[O-])[O-])O3)S[Mo-2](S4)(=O)(=O)=O)[H])[H]
Compound: Mo(VI)O2(OH)-molybdopterin adenosine dinucleotide(4-)
SMILES: C=12C(=O)NC(N)=NC1N[C@]3([C@@](N2)(C4=C([C@@H](COP(=O)(OP(=O)(OC[C@@H]5[C@H]([C@H]([C@H](N6C=7N=CN=C(C7N=C6)N)O5)O)O)[O-])[O-])O3)S[Mo-](S4)(=O)(=O)[O-])[H])[H]
Compound: Sesterviridene B
SMILES: CC(C)[C@H]1CC=C2[C@]1(C)C[C@@]3([H])C45C(C)C3([C@H](CC[C@]5([C@H](CC4)C)[H])C)C2
Compound: Sesterviridene C
SMILES: CC([C@H]1CC[C@@]2(C)[C@]1(C[C@]3(C(C)=C4CC[C@H](C)[C@@]4(CCC(C)=C3C2)[H])[H])[H])C
Compound: Sesterviolene A
SMILES: CC([C@H]1CC[C@@]2(C)[C@]1(C=C3[C@@]4(CC[C@@H]([C@]3(C2)[H])C)[C@@H](C)CCC=C4C)[H])C
Compound: Sesterviolene B
SMILES: CC(C)[C@H]1CC[C@]2([C@@]1([H])CC=C([C@@]3(CC[C@@H](C3=CCC(C)=CC2)C)[H])C)C
Compound: 4-hydroxylamino-2-nitrotoluene
SMILES: C1=C([N+](=O)[O-])C(=CC=C1NO)C
Compound: 4-methyl-1,3,5-trinitrocyclohexa-2,4-dien-1-ide
SMILES: C1(C)=C([N+](=O)[O-])C[C-](C=C1[N+]([O-])=O)[N+](=O)[O-]
Compound: 2-methyl-1,3,5-trinitrocyclohex-2-en-1-ide
SMILES: C=1(C)[C-]([N+](=O)[O-])CC(CC1[N+]([O-])=O)[N+](=O)[O-]
Compound: dihydroniloticin
SMILES: C1C[C@@H](C([C@]2([C@]1([C@@]3(C(=CC2)[C@@]4([C@@](CC3)([C@@](CC4)([C@@H](C)C[C@H]([C@H]5C(C)(C)O5)O)[H])C)C)[H])C)[H])(C)C)O
Compound: melianol
SMILES: C1C[C@@H](C([C@]2([C@]1([C@@]3(C(=CC2)[C@@]4([C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](OC5O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)O
Compound: 7,8-epoxymelianol
SMILES: C1C[C@@H](C([C@]2([C@]1([C@@]3([C@]4([C@@H](C2)O4)[C@@]5([C@@](CC3)([C@@](CC5)([C@@H]6C[C@@H](OC6O)[C@H]7C(C)(C)O7)[H])C)C)[H])C)[H])(C)C)O
Compound: isomeliandiol
SMILES: C1C[C@@H](C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](OC5O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)O
Compound: protoglabretal
SMILES: C1C[C@@H](C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)([C@@]45[C@@](CC3)([C@@](CC4)([C@@H]6C[C@@H](OC6O)[C@H]7C(C)(C)O7)[H])C5)C)[H])C)[H])(C)C)O
Compound: 21-O-acetyl-isomeliandiol
SMILES: C1C[C@@H](C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)O
Compound: (21S)-21-acetyl-apo-melianone
SMILES: C1CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)=O
Compound: 4-(hydroxyamino)benzoate
SMILES: ONC1=CC=C(C=C1)C([O-])=O
Compound: motiol
SMILES: C1[C@H](O)C(C)(C)[C@]2([C@@](C1)(C)[C@]3(CC[C@@]4([C@](C3=CC2)(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)[H])[H]
Compound: 4beta-carboxyl motiol
SMILES: C1[C@H](O)[C@](C(=O)[O-])(C)[C@]2([C@@](C1)(C)[C@]3(CC[C@@]4([C@](C3=CC2)(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)[H])[H]
Compound: 2alpha-hydroxyl, 4beta-carboxyl motiol
SMILES: [C@@H]1([C@H](O)[C@](C(=O)[O-])(C)[C@]2([C@@](C1)(C)[C@]3(CC[C@@]4([C@](C3=CC2)(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)[H])[H])O
Compound: polytolypin(2-)
SMILES: [C@@H]1([C@H](O)[C@](C(=O)[O-])(C)[C@]2([C@@]([C@@H]1O)(C([O-])=O)[C@]3(CC[C@@]4([C@](C3=CC2)(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)[H])[H])O
Compound: 2-deoxypolytolypin(2-)
SMILES: C1[C@H](O)[C@](C(=O)[O-])(C)[C@]2([C@@]([C@@H]1O)(C([O-])=O)[C@]3(CC[C@@]4([C@](C3=CC2)(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)[H])[H]
Compound: 1-O-palmityl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: O=C(O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: 1-O-palmityl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC/C=C\CCCCCCCC
Compound: (21S)-21-acetyl-1-hydroxy-apo-melianone
SMILES: C1(CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)=O)O
Compound: (21S)-1,21-diacetoxy-apo-melianone
SMILES: C1(CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)=O)OC(C)=O
Compound: epi-neemfruitin B
SMILES: C1=CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)=O
Compound: 2,3-dimethylmalate(2-)
SMILES: CC(C([O-])=O)C(C)(O)C([O-])=O
Compound: 7-acetyl-epi-neemfruitin B
SMILES: C1=CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)OC(C)=O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)=O
Compound: (S)-lactoyl-AMP(1-)
SMILES: C[C@H](O)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N
Compound: (1S,3bR,4R,5aR,9aR,9bR,11aS)-1-[(4R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-1,4-dihydroxybutan-2-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl acetate
SMILES: C1=CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)OC(C)=O)(C=4[C@@](CC3)([C@@](CC4)(C(CO)C[C@H]([C@H]5C(C)(C)O5)O)[H])C)C)[H])C)[H])(C)C)=O
Compound: cyclo(L-arginyl-tyrosyl)(+1)
SMILES: C1(C(NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CC2=CC=C(C=C2)O)=O
Compound: (1S,3bR,4R,5aR,9aR,9bR,11aS)-1-(1-hydroxy-4-oxobutan-2-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl acetate
SMILES: C1=CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)OC(C)=O)(C=4[C@@](CC3)([C@@](CC4)(C(CO)CC=O)[H])C)C)[H])C)[H])(C)C)=O
Compound: 4-(hydroxyamino)benzoic acid
SMILES: ONC1=CC=C(C=C1)C(O)=O
Compound: luvungin A
SMILES: [C@@]12([C@]([C@@]3([C@@]([C@@H](C1)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)CCC(OC2(C)C)=O)[H]
Compound: NMDI14
SMILES: CCOC(=O)C1=C(NC(=O)CC2NC3=C(NC2=O)C=C(C)C(C)=C3)SC(C)=C1C
Compound: (1S)-1-hydroxy-luvungin A
SMILES: [C@@]12([C@]([C@@]3([C@@]([C@@H](C1)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)O)[H]
Compound: (1S)-1-acetoxy-luvungin A
SMILES: [C@@]12([C@]([C@@]3([C@@]([C@@H](C1)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H]
Compound: (1S)-1,7-diacetoxy-luvungin A
SMILES: [C@@]12([C@]([C@@]3([C@@]([C@@H](C1)OC(=O)C)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H]
Compound: (1R,2R,3S,8R,10R,11R,15S,16S)-3-(acetyloxy)-15-[(4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1,4-dihydroxybutan-2-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0(2,8).0(12,16)]octadec-12-en-10-yl acetate
SMILES: [C@@]12([C@]([C@@]3([C@@]([C@@H](C1)OC(=O)C)(C=4[C@@](CC3)([C@@](CC4)(C(CO)C[C@H]([C@H]5C(C)(C)O5)O)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H]
Compound: (1R,2R,3S,8R,10R,11R,15S,16S)-3-(acetyloxy)-15-(1-hydroxy-4-oxobutan-2-yl)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0(2,8).0(12,16)]octadec-12-en-10-yl acetate
SMILES: [C@@]12([C@]([C@@]3([C@@]([C@@H](C1)OC(=O)C)(C=4[C@@](CC3)([C@@](CC4)(C(CO)CC=O)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H]
Compound: kihadalactone A
SMILES: [C@@]12([C@]([C@@]3([C@@]([C@@H](C1)OC(=O)C)(C=4[C@@](CC3)([C@@](CC4)(C=5C=COC5)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H]
Compound: nomilin 17-beta-D-glucoside(1-)
SMILES: [C@@]12([C@]3([C@@]([C@@]4([C@](C(OC(C[C@@H]4OC(C)=O)=O)(C)C)(CC3=O)[H])C)(CC[C@@]1(C)[C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=6C=COC6)[H])C)[C@H](O2)C([O-])=O
Compound: 2''-O-(S)-lactoyl-ADP-D-ribose(2-)
SMILES: O1C(O)[C@H](OC([C@H](C)O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]
Compound: Qx66
SMILES: C1(COO[H])=CC=C2N=CC=NC2=C1
Compound: Qx28
SMILES: C1=CC=C2N=CC=NC2=C1COO[H]
Compound: 3-nitrobenzaldehyde
SMILES: [H]C(=O)C1=CC(=CC=C1)[N+]([O-])=O
Compound: 3-nitrobenzoate
SMILES: [O-]C(=O)C1=CC(=CC=C1)[N+]([O-])=O
Compound: cyclo(L-arginyl-L-aspartyl) zwitterion
SMILES: C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CC([O-])=O)=O
Compound: cyclo(L-arginyl-L-glutamyl) zwitterion
SMILES: C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CCC([O-])=O)=O
Compound: cyclo(L-arginyl-L-prolyl)(+1)
SMILES: C1([C@]2(N(C([C@@H](N1)CCCNC(N)=[NH2+])=O)CCC2)[H])=O
Compound: cyclo(L-arginyl-L-leucyl)(+1)
SMILES: C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CC(C)C)=O
Compound: palustrol
SMILES: [C@]12([C@@]([C@@H]3[C@H](CC[C@H]1C)C3(C)C)([C@H](CC2)C)[H])O
Compound: 3-nitrobenzoic acid
SMILES: OC(=O)C1=CC(=CC=C1)[N+]([O-])=O
Compound: Boron trifluoride etherate
SMILES: B(F)(F)F.O(CC)CC
Compound: Dinitrooxyalumanyl nitrate
SMILES: [Al](O[N+]([O-])=O)(O[N+]([O-])=O)O[N+]([O-])=O
Compound: selina-6-en-4-ol
SMILES: C1C[C@@]2([C@H]([C@@](CCC2)(C)O)C=C1C(C)C)C
Compound: scandium nitrate
SMILES: [Sc+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O
Compound: titanium tetrachloride
SMILES: Cl[Ti](Cl)(Cl)Cl
Compound: 8-Epideoxyloganin
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](C)CC[C@H]12
Compound: Vanadium oxytrichloride
SMILES: [V](Cl)(=O)(Cl)Cl
Compound: Potassium Permanganate
SMILES: [Mn]([O-])(=O)(=O)=O.[K+]
Compound: Potassium cobalticyanide
SMILES: [Co+3].N#[C-].N#[C-].[C-]#N.[K+].[K+].[K+].[C-]#N.[C-]#N.[C-]#N
Compound: Cu(MeCN)4ClO4
SMILES: Cl([O-])(=O)(=O)=O.[Cu+].C(#N)C.C(#N)C.C(#N)C.C(#N)C
Compound: zinc nitrate
SMILES: [Zn++].[O-][N+]([O-])=O.[O-][N+]([O-])=O
Compound: gallium nitrate
SMILES: [Ga+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O
Compound: tetramethylgermane
SMILES: C[Ge](C)(C)C
Compound: Sodium hexafluoroarsenate
SMILES: [As-](F)(F)(F)(F)(F)F.[Na+]
Compound: Zirconocene dichloride
SMILES: [Zr](Cl)(C1C=CC=C1)(C2C=CC=C2)Cl
Compound: Ammonium pertechnetate
SMILES: [Tc](=O)([O-])(=O)=O.[NH4+]
Compound: Potassium hexacyanoruthenate(ii)
SMILES: [CH-](#N)[Ru+2]([CH-]#N)([CH-]#N)([CH-]#N)([CH-]#N)[CH-]#N.[K+].[K+].[K+].[K+]
Compound: Potassium hexachloropalladate(IV)
SMILES: [Pd-2](Cl)(Cl)(Cl)(Cl)(Cl)Cl.[K+].[K+]
Compound: indium(III) nitrate
SMILES: [In+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O
Compound: Kaliumhexachloroantimonat(V)
SMILES: [Sb-](Cl)(Cl)(Cl)(Cl)(Cl)Cl.[K+]
Compound: caesium nitrate
SMILES: [Cs+].[O-][N+]([O-])=O
Compound: lanthanum trichloride
SMILES: Cl[La](Cl)Cl
Compound: 2,4-dimethylbenzyl alcohol
SMILES: CC1=CC=C(CO)C(C)=C1
Compound: 3,4-dimethylbenzyl alcohol
SMILES: CC1=CC=C(CO)C=C1C
Compound: 3,5-dimethylbenzyl alcohol
SMILES: CC1=CC(CO)=CC(C)=C1
Compound: 4-ethylbenzyl alcohol
SMILES: CCC1=CC=C(CO)C=C1
Compound: 3,5-dimethylbenzaldehyde
SMILES: [H]C(=O)C1=CC(C)=CC(C)=C1
Compound: 2-hydroxylamino-4,6-dinitrotoluene-O-beta-D-glucoside
SMILES: C1(=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1C)NO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Compound: 4-hydroxylamino-2,6-dinitrotoluene-O-beta-D-glucoside
SMILES: C1(=CC([N+](=O)[O-])=C(C([N+](=O)[O-])=C1)C)NO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Compound: 2-amino-4,6-dinitrotoluene beta-D-glucoside
SMILES: C1(=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1C)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Compound: 4-amino-2,6-dinitrotoluene beta-D-glucoside
SMILES: C1(=CC([N+](=O)[O-])=C(C([N+](=O)[O-])=C1)C)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Compound: 2-hydroxylamino-4,6-dinitrotoluene-3C-beta-D-glucoside
SMILES: C1(=C(C([N+](=O)[O-])=CC([N+](=O)[O-])=C1C)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NO
Compound: 4-hydroxylamino-2,6-dinitrotoluene-3C-beta-D-glucoside
SMILES: C1(=C(C([N+](=O)[O-])=C(C([N+](=O)[O-])=C1)C)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NO
Compound: (S)-lactoyl-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@H](C)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: tetramethylsilane-d12
SMILES: [2H]C([2H])([2H])[Si](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
Compound: 2,4,6-trinitrotoluene radical
SMILES: C1(C)=C([N+](=O)[O-])C=C(C=C1[N+]([O-])=O)N([O])O
Compound: 2-glutathionyl-4,6-dinitrotoluene(1-)
SMILES: C1(=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)SC[C@H](NC(CC[C@@H](C([O-])=O)[NH3+])=O)C(NCC([O-])=O)=O)C
Compound: S-(2,6-dinitro-4-hydroxylaminotoluyl)glutathione (1-)
SMILES: C1(CSC[C@H](NC(CC[C@@H](C([O-])=O)[NH3+])=O)C(NCC([O-])=O)=O)=C([N+](=O)[O-])C=C(C=C1[N+]([O-])=O)NO
Compound: S-(2,4-dinitro-6-hydroxylaminotoluyl)glutathione (1-)
SMILES: C1(CSC[C@H](NC(CC[C@@H](C([O-])=O)[NH3+])=O)C(NCC([O-])=O)=O)=C(NO)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O
Compound: (S)-azetidine-2-carboxylate zwitterion
SMILES: C1C[NH2+][C@@]1(C([O-])=O)[H]
Compound: 2-hydroxy-4-aminobutanoate zwitterion
SMILES: C(C(=O)[O-])(CC[NH3+])O
Compound: Potassium;tantalum(5+);hexachloride
SMILES: [Ta+5].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[K+]
Compound: Potassium perrhenate
SMILES: [Re](=O)(=O)(=O)[O-].[K+]
Compound: Bismut(III)-nitrat
SMILES: [Bi+3].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]
Compound: (2S)-N-acetylazetidine-2-carboxylate
SMILES: C1CN([C@@]1(C([O-])=O)[H])C(=O)C
Compound: potassium hexachloroniobate(1-)
SMILES: [K+].Cl[Nb-](Cl)(Cl)(Cl)(Cl)Cl
Compound: N-butyl-N-propylnitrous amide
SMILES: O=NN(CCCC)CCC
Compound: N-ethyl-N-(4-hydroxybutyl)nitrous amide
SMILES: OCCCCN(N=O)CC
Compound: 4-[ethyl(nitroso)amino]butanoic acid
SMILES: OC(=O)CCCN(N=O)CC
Compound: 4-[nitroso(propyl)amino]butanoic acid
SMILES: OC(=O)CCCN(N=O)CCC
Compound: GW4869
SMILES: C=1C(=CC=C(C1)C2=NCCN2)NC(=O)/C=C\C=3C=CC(=CC3)/C=C\C(=O)NC4=CC=C(C=C4)C5=NCCN5.Cl.Cl
Compound: azithromycin(2+)
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O
Compound: neomycin B(5+)
SMILES: OS(O)(=O)=O.[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4[NH3+])[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O
Compound: levofloxacin(1-)
SMILES: C[C@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C([O-])=O)C3=O
Compound: flumetnicam
SMILES: NC(=O)C1=CN=CC=C1C(F)(F)F
Compound: 2,4-dihydroxybenzoate
SMILES: OC1=CC=C(C([O-])=O)C(O)=C1
Compound: sesterviolene C
SMILES: CC(C)[C@H]1CC[C@]2(C1=CC3[C@]4([C@H](CCC=C4C)C)CC[C@H](C)[C@@]3([H])C2)C
Compound: sesterviolene D
SMILES: CC(C1=C2CC3[C@@]4(CC[C@@H]([C@]3(C[C@@]2(C)CC1)[H])C)[C@@H](C)CCC=C4C)C
Compound: sesterviolene E
SMILES: CC(C)[C@H]1CC[C@]2([C@@]1([H])C=CC(C)=CCCC(C)=CCCC(CC2)=C)C
Compound: sesterviolene F
SMILES: CC(C)[C@H]1CC[C@]2([C@@]1([H])CCC(C)=CCCC(C)=CCCC(C=C2)=C)C
Compound: sesterviolene G
SMILES: CC([C@@H]1CC[C@]2([C@]1(CCC(C)=CCCC(C)=CCCC(C=C2)=C)[H])C)C
Compound: spiroluchuene A
SMILES: CC(C1CCC([C@]12CCC3(C4CCC(C4C23)C)C)=C)C
Compound: spiroluchuene B
SMILES: CC(C1CC=C([C@]12CCC3(C4CCC(C4C23)C)C)C)C
Compound: luchudiene
SMILES: CC(C1CCC2(C13CCC(C)=CCCC(C)=CC32)C)C
Compound: prenylkelsoene
SMILES: CC(C)=CCCC([C@@]1([C@]2([C@H](CC[C@]2([C@@]3(CC[C@]13[H])C)[H])C)[H])[H])=C
Compound: spata-13,17-diene
SMILES: CC(C)=CCCC([C@]1(CC[C@@]2(C)[C@@]3(CC[C@H](C)[C@@]3([C@@]12[H])[H])[H])[H])=C
Compound: cneorubyn Y
SMILES: CC(C)=CCC[C@@]1([C@@]2([H])CCC(C)=CCCC(C)=C[C@]21[H])C
Compound: prenylspata-13,17-diene
SMILES: CC(C)=CCC/C(/C)=C/CCC([C@]1(CCC2(C)[C@@]3(CC[C@H](C)[C@@]3([C@@]12[H])[H])[H])[H])=C
Compound: geranylkelsoene
SMILES: CC(C)=CCC/C(/C)=C/CCC([C@@]1([C@]2([C@H](CC[C@]2([C@@]3(CC[C@]13[H])C)[H])C)[H])[H])=C
Compound: 3,5-di-tert-butylbenzaldehyde
SMILES: CC(C)(C)C1=CC(=CC(=C1)C=O)C(C)(C)C
Compound: 6-deoxy-hexose
SMILES: CC1C(C(C(C(O1)O)O)O)O
Compound: N-Boc-D-phenylalanine
SMILES: CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1)C(O)=O
Compound: N-Boc-L-tyrosine
SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
Compound: Caffeine-D3
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C([2H])([2H])[2H]
Compound: Creatine D3
SMILES: [2H]C([2H])([2H])N(CC(=O)O)C(=N)N
Compound: gamma-glutamylcystine
SMILES: C(CC(=O)C(C(C(=O)O)N)SSCC(C(=O)O)N)C(C(=O)O)N
Compound: 1-hexanesulfonic acid
SMILES: CCCCCCS(O)(=O)=O
Compound: L-leucine-13C6
SMILES: [13CH3][13CH]([13CH3])[13CH2][13C@@H]([13C](=O)O)N
Compound: L-leucine-d10
SMILES: [2H][C@@](C(=O)O)(C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])N
Compound: L-phenylalanine-13C6
SMILES: [13CH]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)C[C@@H](C(=O)O)N
Compound: L-tyrosine-13C6
SMILES: [13CH]1=[13CH][13C](=[13CH][13CH]=[13C]1C[C@@H](C(=O)O)N)O
Compound: leucine-d10
SMILES: O(C(=O)C(N([H])[H])(C(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])[2H])([2H])[2H])[2H])[H]
Compound: O-methylglutaryl-L-carnitine
SMILES: C[C@H](CC(=O)O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
Compound: N-Boc-L-alanine
SMILES: C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Compound: N-Boc-L-tert-leucine
SMILES: CC(C)(C)[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Compound: tryptophan-2,3,3-d3
SMILES: [2H]C([2H])(C1=CNC2=CC=CC=C12)C([2H])(C(=O)O)N
Compound: cephaeline(2+)
SMILES: C=1C(=C(C=C2C1CC[NH+]3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])[NH2+]CCC=5C4=CC(=C(C5)O)OC)CC)OC)OC
Compound: 7'-O-demethylcephaeline(2+)
SMILES: C=1C(=C(C=C2C1CC[NH+]3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])[NH2+]CCC=5C4=CC(=C(C5)O)O)CC)OC)OC
Compound: 3,5-di-O-caffeoyl quinate
SMILES: C1[C@H]([C@H]([C@H](OC(/C=C/C2=CC=C(C(=C2)O)O)=O)C[C@]1(O)C(=O)[O-])O)OC(/C=C/C3=CC(=C(C=C3)O)O)=O
Compound: 17-ethynyl-17-hydroxy-18a-homoestr-4-en-3-one
SMILES: CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C
Compound: catenul-14-en-6-ol
SMILES: CC(C)=C1CCC(C)[C@@]2([H])CC[C@]3([C@H](O)CC[C@H]([C@]3([H])[C@]21[H])C)C
Compound: isocatenula-2(6),14-diene
SMILES: CC(C)=C1CCC([C@]2(CCC(C3=C([C@]21[H])C(C)CC3)C)[H])C
Compound: isocatenula-2,14-diene
SMILES: CC(C)=C1CCC([C@]2(CCC([C@]3([H])CCC(C)=C3[C@]21[H])C)[H])C
Compound: tazemetostat
SMILES: CCN(C1CCOCC1)C2=CC(=CC(=C2C)/C(=N/CC=3C(C)=CC(C)=NC3O)/O)C4=CC=C(C=C4)CN5CCOCC5
Compound: ITK7
SMILES: CC#CC1=C(C)C2=C(C=C1)C(=O)NC(CSC1=NC=CC=N1)=N2
Compound: 8-Epideoxyloganin tetraacetate
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](C)CC[C@H]12
Compound: erteberel
SMILES: [H][C@@]12CCC[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1)C1=CC=C(O)C=C1
Compound: refametinib
SMILES: COC=1C=C(C(=C(C1NS(C2(CC2)C[C@](CO)([H])O)(=O)=O)NC=3C=CC(=CC3F)I)F)F
Compound: guadecitabine
SMILES: C1[C@@]([H])([C@](COP(O)(=O)O[C@]2(C[C@]([H])(N3C=NC(=N)N=C3O)O[C@@]2(CO)[H])[H])([H])O[C@@]1([H])N4C=NC5=C4NC(=N)N=C5O)O
Compound: ID-8
SMILES: CC1=C(C=2C=CC(=CC2N1C3=CC=C(C=C3)OC)O)[N+]([O-])=O
Compound: telaglenastat
SMILES: FC(F)(F)OC1=CC=CC(CC(=O)NC2=NN=C(CCCCC3=NN=C(NC(=O)CC4=CC=CC=N4)S3)C=C2)=C1
Compound: DS-1-38
SMILES: CCC1=C(C(=O)C2=CC=C(O)C=C2)C2=C(O1)C=CC(=C2)C1=CN(C)N=C1
Compound: IDPN
SMILES: C(C#N)CNCCC#N
Compound: Synta66
SMILES: COC=1C=CC(=C(C1)C2=CC=C(C=C2)\N=C(\C3=CC=NC=C3F)/O)OC
Compound: (4-chloro-2-methylphenoxy)acetate
SMILES: [O-]C(=O)COC1=C(C=C(C=C1)Cl)C
Compound: 4-chloro-2-methyl-cis,cis-muconate
SMILES: C(=C(\C=C(/C(=O)[O-])\C)/Cl)\C([O-])=O
Compound: 2-(2-chloro-2,5-dihydro-4-methyl-5-oxofuryl)acetate
SMILES: [O-]C(=O)CC1(OC(C(=C1)C)=O)Cl
Compound: (2-methylphenoxy)acetate
SMILES: [O-]C(=O)COC1=C(C=CC=C1)C
Compound: AM6545
SMILES: CC1=C(N(N=C1C(=O)NN1CCS(=O)(=O)CC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(C=C1)C#CCCC#N
Compound: XMU-MP-1
SMILES: CN1C2=C(SC=C2)C(=O)N(C)C2=CN=C(NC3=CC=C(C=C3)S(N)(=O)=O)N=C12
Compound: gartisertib
SMILES: NC1=NN2C=C(F)C=NC2=C1C(=O)NC1=CN=CC(F)=C1N1CCC(CC1)C(=O)N1CCN(CC1)C1COC1
Compound: 2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanoic acid
SMILES: C(C(C(F)(F)OC(F)(F)F)(F)F)(=O)O
Compound: 4-hydroxytamoxifen
SMILES: CC/C(/C1=CC=C(C=C1)O)=C(\C2=CC=CC=C2)/C3=CC=C(C=C3)OCCN(C)C
Compound: IACS-10759 Hydrochloride
SMILES: CC1=NC(C2=NC(C3=CC=C(C=C3)OC(F)(F)F)=NO2)=NN1CC=4C=CC=C(C4)N5CCC(CC5)S(C)(=O)=O.Cl
Compound: Bax Channel Blocker
SMILES: C1=CC2=C(C=C1Br)C=3C=C(C=CC3N2CC(CN4CCNCC4)O)Br.Cl.Cl