MonarchInit/C3PO huggingface dataset:
Compound: 10,11-dihydroleukotriene B4
SMILES: C([C@H](CC/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC
Compound: glycerol 1-monomycolate (C80) (Mycobacterium phlei)
SMILES: C(CCCCCCCCCC(O)C(C(OCC(O)CO)=O)CCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCC/C=C/CCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCCCCC)C)=O
Compound: 10-HETE
SMILES: C(CCC)C/C=C\C/C=C\C(/C=C\C/C=C\CCCC(O)=O)O
Compound: N-[(15Z)-tetracosenoyl]sphingosine 1-phosphate
SMILES: N(C(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)COP(=O)(O)O
Compound: 12-oxo-20-hydroxyleukotriene B4
SMILES: C(C(/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)=O)/C=C\CCCCCO
Compound: HMBOA beta-D-glucoside
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C2OC3=CC(=CC=C3NC2=O)OC
Compound: cyclodopa 5-beta-D-glucoside
SMILES: N1C2=CC(O)=C(O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=C2C[C@H]1C(=O)O
Compound: 5-amino-1-formylimidazole-4-carbonitrile
SMILES: N1(C(=C(N=C1)C#N)N)C(=O)[H]
Compound: (21E)-3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21-enoic acid
SMILES: C(CCCCCCCCCC(O)C(C(=O)O)CCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCC/C=C/CCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCCCCC)C)=O
Compound: L-vinylglycine zwitterion
SMILES: [C@@H](C(=O)[O-])(C=C)[NH3+]
Compound: Tyr-Met
SMILES: C(=O)([C@@H](N)CC1=CC=C(C=C1)O)N[C@H](C(=O)O)CCSC
Compound: glucose 6-monomycolate (C36)
SMILES: C(CCCCCCCCC[C@@H](O)[C@H](C(OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)=O)CCCCCCCCCCCCCC)CCCCCCCCC
Compound: 5-methyldihydrofolic acid
SMILES: N1=C(NC(C2=C1NC=C(N2C)CNC3=CC=C(C=C3)C(N[C@@H](CCC(=O)O)C(O)=O)=O)=O)N
Compound: N-acetyl-L-methionyl-L-glutamine
SMILES: C(=O)([C@@H](NC(C)=O)CCSC)N[C@H](C(=O)O)CCC(N)=O
Compound: crosatoside B
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H](CO)O[C@H]2OCCC3=CC=C(C=C3)O)O)O)O)O)O
Compound: 6,8-icosanedione
SMILES: CCCCCCCCCCCCC(CC(CCCCC)=O)=O
Compound: 5,7-icosanedione
SMILES: C(CCCCCCCCCCCC(CC(CCCC)=O)=O)C
Compound: oleyl acetate
SMILES: C(\CCCCCCCCOC(=O)C)=C\CCCCCCCC
Compound: N-acetyl-L-methionyl-L-leucine
SMILES: C(=O)([C@@H](NC(C)=O)CCSC)N[C@H](C(=O)O)CC(C)C
Compound: N-acetyl-L-methionyl-L-isoleucine
SMILES: C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)[C@H](CC)C
Compound: (Z)-icos-13-enoic acid
SMILES: CCCCCC/C=C\CCCCCCCCCCCC(O)=O
Compound: egonol beta-D-glucoside
SMILES: [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)OCCCC2=CC=3C=C(C=4C=CC5=C(C4)OCO5)OC3C(=C2)OC)CO)O)O
Compound: N-acetyl-L-methionyl-L-phenylalanine
SMILES: C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)CC1=CC=CC=C1
Compound: N-acetyl-L-methionyl-L-tyrosine
SMILES: C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)CC1=CC=C(C=C1)O
Compound: methyl p-tolyl sulfide
SMILES: C1=C(C=CC(=C1)C)SC
Compound: N-acetyl-L-methionyl-L-tryptophan
SMILES: C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)CC1=CNC=2C1=CC=CC2
Compound: tridodecylamine
SMILES: C(CCCCCCCC)CCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
Compound: N-acetyl-L-methionyl-L-alanine
SMILES: C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)C
Compound: N-acetyl-L-methionyl-L-serine
SMILES: C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)CO
Compound: N-acetyl-L-methionyl-L-valine
SMILES: C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)C(C)C
Compound: N-acetyl-L-methionyl-L-threonine
SMILES: C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)[C@H](O)C
Compound: 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate dizwitterion
SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)([O-])[O-])O)O)[NH3+])O)NC(N)=[NH2+]
Compound: (4R)-limonene 1-hydroperoxide
SMILES: C1C[C@](C=CC1(C)OO)(C(C)=C)[H]
Compound: 13,14-dihydro-15-oxoprostaglandin E1
SMILES: C(CCCCCC[C@H]1C(C[C@H]([C@@H]1CCC(CCCCC)=O)O)=O)(O)=O
Compound: benzydamine(1+)
SMILES: C[NH+](C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3
Compound: tenofovir(1-)
SMILES: N1(C=2C(=C(N)N=CN2)N=C1)C[C@H](OCP(O)(=O)[O-])C
Compound: (4R)-limonene 2-hydroperoxide
SMILES: C1(C[C@](CC=C1C)(C(C)=C)[H])OO
Compound: alpha-D-galactosyl-(1->4)-beta-D-galactosyl-N-(pentacosanoyl)sphingosine
SMILES: C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O
Compound: beta-D-galactosyl-(1->4)-beta-D-galactosyl-N-(pentacosanoyl)sphingosine
SMILES: C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O
Compound: asparagoside F
SMILES: [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2C[C@@]3([C@](CC2)([C@]4(CC[C@]5([C@]([C@@]4(CC3)[H])(C[C@]6([C@@]5([C@@H]([C@]7(O6)CC[C@@H](CO7)C)C)[H])[H])[H])C)[H])C)[H])CO)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)CO)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O)O)CO
Compound: 13,14-dihydro-15-keto-PGF1alpha
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)CCC(CCCCC)=O)CCCCCCC(=O)O
Compound: prostaglandin A3
SMILES: [C@@H]1(C(C=C[C@@H]1/C=C/[C@H](C/C=C\CC)O)=O)C/C=C\CCCC(=O)O
Compound: prostaglandin B3
SMILES: C=1(C(CCC1/C=C/[C@H](C/C=C\CC)O)=O)C/C=C\CCCC(O)=O
Compound: adefovir(1-)
SMILES: C1=2C(N=CN1CCOCP(O)([O-])=O)=C(N=CN2)N
Compound: 20-oxoleukotriene E4
SMILES: C(/C=C\CCCCC(=O)[H])\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)O)SC[C@H](N)C(=O)O
Compound: cidofovir(1-)
SMILES: N=1C(N(C[C@H](OCP(=O)([O-])O)CO)C=CC1N)=O
Compound: 20,20,20-trihydroxyleukotriene B4
SMILES: C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O)(O)O
Compound: 20,20-dihydroxyleukotriene B4
SMILES: C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O)O
Compound: 20-carboxyleukotriene E4
SMILES: C(/C=C\CCCCC(=O)O)\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)O)SC[C@H](N)C(=O)O
Compound: 11,12-dihydro-12-oxoleukotriene C4
SMILES: C([C@H](NC(CC[C@@H](C(=O)O)N)=O)C(NCC(=O)O)=O)S[C@@H](\C=C\C=C\CC(C/C=C\CCCCC)=O)[C@H](O)CCCC(=O)O
Compound: 11,12-dihydro-(12R)-hydroxyleukotriene C4
SMILES: C([C@H](NC(CC[C@@H](C(=O)O)N)=O)C(NCC(=O)O)=O)S[C@H](\C=C\C=C\C[C@@H](C/C=C\CCCCC)O)[C@@H](O)CCCC(=O)O
Compound: 12,20-dioxoleukotriene B4
SMILES: C(C(/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)=O)/C=C\CCCCC=O
Compound: linalool 6-hydroperoxide
SMILES: C(=C)C(C\C=C(\C(C)C)/OO)(C)O
Compound: linalool 7-hydroperoxide
SMILES: C(=C)C(C\C=C\C(C)(C)OO)(C)O
Compound: alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol
SMILES: O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)O)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: 3-(2-methylthioethyl)malic acid
SMILES: C(C(C(O)=O)O)(CCSC)C(=O)O
Compound: 2-(2-methylthio)ethylmaleic acid
SMILES: C(=C/C(O)=O)(\CCSC)/C(=O)O
Compound: 2-(2-methylthiopropyl)maleic acid
SMILES: C(=C/C(O)=O)(\CCCSC)/C(=O)O
Compound: 3-(3-methylthio)propylmalic acid
SMILES: C(C(C(O)=O)O)(CCCSC)C(=O)O
Compound: D-lyxonic acid
SMILES: C([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O
Compound: D-lyxono-1,4-lactone
SMILES: [C@@H]1(OC([C@H]([C@H]1O)O)=O)CO
Compound: (R)-4-hydroxy-1-methyl-L-proline
SMILES: [C@H]1(C[C@@H](O)CN1C)C(=O)O
Compound: succinyl lactate
SMILES: C(C(OC(=O)CCC(OC(C(O)C)=O)=O)=O)(O)C
Compound: 15-oxo-EDE(1-)
SMILES: C(CCCCCCC\C=C/C=C/C(CCCCC)=O)CC(=O)[O-]
Compound: TOP-53
SMILES: C12=CC3=C(C=C1[C@H]([C@@]4([C@@]([C@@H]2CCN(CCN(C)C)C)(COC4=O)[H])[H])C=5C=C(C(=C(C5)OC)O)OC)OCO3
Compound: N-pentacosanoylsphingosine
SMILES: C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO
Compound: N-icosanoyl-(4E,14Z)-sphinga-4,14-dienine
SMILES: C(=C/CCCCCCCC/C=C\CCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCC)=O)CO
Compound: N-docosanoyl-(4E,14Z)-sphinga-4,14-dienine
SMILES: C(=C/CCCCCCCC/C=C\CCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO
Compound: N-tricosanoyl-(4E,14Z)-sphinga-4,14-dienine
SMILES: C(=C/CCCCCCCC/C=C\CCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)CO
Compound: 1-tetradecanoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine
SMILES: O(C(=O)CCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]
Compound: 6-oxoprostaglandin E1(1-)
SMILES: [C@@H]1(C(C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)=O)CC(CCCCC(=O)[O-])=O
Compound: (4S)-4,16-dihydroxyretinoic acid
SMILES: [C@@]1(C)(CO)CC[C@@H](C(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)C)O
Compound: 1-pentadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine
SMILES: O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]
Compound: 1-hexadecanoyl-2-(7-oxoheptanoyl)-sn-glycero-3-phosphocholine
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-])C(=O)CCCCCC([H])=O
Compound: MI-63
SMILES: O=C(NCCN1CCOCC1)[C@@H]2N[C@@H]([C@@]3(C4=CC=C(C=C4NC3=O)Cl)[C@]2(C=5C(=C(C=CC5)Cl)F)[H])CC(C)(C)C
Compound: 1-hexadecanoyl-2-hexadecyl-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
Compound: toyocamycin
SMILES: N1=CN=C2C(=C1N)C(=CN2[C@H]3[C@H](O)[C@H](O)[C@H](O3)CO)C#N
Compound: beta-dihydromenaquinone-9
SMILES: C1(=O)C(C)=C(C(=O)C2=CC=CC=C12)C/C=C(\C)/CCCC(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
Compound: (4Z,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoic acid
SMILES: C1(\C=C\C=C\C=C/C=C/[C@H](C/C=C\CC)O)C(C/C=C\CCC(O)=O)O1
Compound: nitrosobis(2-oxopropyl)amine
SMILES: N(N=O)(CC(C)=O)CC(C)=O
Compound: N-[(2S)-2-amino-2-carboxyethyl]-L-glutamate(2-)
SMILES: O=C([O-])[C@@H]([NH2+]C[C@@H](C([O-])=O)N)CCC(=O)[O-]
Compound: staphyloferrin B
SMILES: O=C(NCCNC(CCC(C(O)=O)=O)=O)C[C@](CC(=O)NC[C@@H](C(O)=O)N)(C(O)=O)O
Compound: methylene bis(thiocyanate)
SMILES: C(#N)SCSC#N
Compound: 2-(glutathion-S-yl)-1,4-hydroquinone(1-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CSC1=CC(=CC=C1O)O)C(=O)NCC(=O)[O-])C(=O)[O-]
Compound: leukotriene C3
SMILES: C(\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O)CCCCCCC
Compound: hypoglycin A
SMILES: C1(C(=C)C1)(C[C@@H](C(O)=O)N)[H]
Compound: tetradecanoic-d27 acid
SMILES: C(C(C(C(C(C(C(C(C(C(C(C(C(C(=O)O)([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])([2H])[2H]
Compound: D-glucose-(13)C6
SMILES: [13C]([13C@@H]([13C@H]([13C@@H]([13C@@H]([13CH2]O)O)O)O)O)(=O)[H]
Compound: leukotriene D3
SMILES: C(\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)O)SC[C@H](N)C(=O)NCC(=O)O)CCCCCCC
Compound: (1E,2S)-2-methylbutanal oxime
SMILES: C([C@@H](/C(=N/O)/[H])C)C
Compound: (1Z,2S)-2-methylbutanal oxime
SMILES: C([C@@H](/C(=N\O)/[H])C)C
Compound: (2S)-2-methylbutanenitrile
SMILES: C([C@@H](C#N)C)C
Compound: L-dihomomethionine zwitterion
SMILES: O=C([O-])[C@@H]([NH3+])CCCCSC
Compound: L-trihomomethionine zwitterion
SMILES: O=C([O-])[C@@H]([NH3+])CCCCCSC
Compound: L-tetrahomomethionine zwitterion
SMILES: O=C([O-])[C@@H]([NH3+])CCCCCCSC
Compound: L-pentahomomethionine zwitterion
SMILES: O=C([O-])[C@@H]([NH3+])CCCCCCCSC
Compound: L-hexahomomethionine zwitterion
SMILES: O=C([O-])[C@@H]([NH3+])CCCCCCCCSC
Compound: alpha-D-Glc-(1->4)-alpha-D-GalNAc-(1->2)-alpha-DD-Hep-(1->6)-alpha-D-GlcNGly-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo
SMILES: O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3O[C@@]([C@H]([C@@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O)([C@H](O)CO)[H])O)O)NC(CN)=O)C(O)=O)O[C@@H]6[C@H](O)[C@H](O[C@@]([C@H]6O)([C@@H](OP(=O)(OCCN)O)CO[C@H]7O[C@@]([C@H]([C@@H]([C@@H]7O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]8[C@H](O)[C@H](O[C@@]([C@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]%10[C@@H](C[C@@](O[C@@]%10([C@H](O)CO[C@@H]%11[C@@H]([C@H]([C@H](CO%11)N)O)O)[H])(C(O)=O)O)O[C@@]%12(C[C@H]([C@H]([C@](O%12)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O[C@H]%14O[C@@]([C@H]([C@@H]([C@@H]%14O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]
Compound: alpha-D-Glc-(1->4)-alpha-D-GalNAc-(1->2)-alpha-DD-Hep-(1->6)-alpha-D-GlcN-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo
SMILES: O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3O[C@@]([C@H]([C@@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O)([C@H](O)CO)[H])O)O)N)C(O)=O)O[C@@H]6[C@H](O)[C@H](O[C@@]([C@H]6O)([C@@H](OP(=O)(OCCN)O)CO[C@H]7O[C@@]([C@H]([C@@H]([C@@H]7O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]8[C@H](O)[C@H](O[C@@]([C@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]%10[C@@H](C[C@@](O[C@@]%10([C@H](O)CO[C@@H]%11[C@@H]([C@H]([C@H](CO%11)N)O)O)[H])(C(O)=O)O)O[C@@]%12(C[C@H]([C@H]([C@](O%12)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O[C@H]%14O[C@@]([C@H]([C@@H]([C@@H]%14O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]
Compound: isotabtoxin
SMILES: C[C@H]([C@H](NC([C@H]1NC([C@](CC1)(CN)O)=O)=O)C(=O)O)O
Compound: beta-D-GalALys4PEtn-(1->3)-beta-D-GlcNAc-(1->6)-alpha-D-GlcNGly-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo
SMILES: O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(N[C@H](C(=O)O)CCCCN)=O)O)O)O)NC(=O)C)O)O)NC(CN)=O)C(O)=O)O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O)([C@@H](OP(=O)(OCCN)O)CO[C@H]6O[C@@]([C@H]([C@@H]([C@@H]6O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O
Compound: desmethylanhydrotetracycline
SMILES: [C@@]12([C@](C(C3=C(C=4C(=CC=CC4C(=C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2NC)O)=O)O)[H]
Compound: resolvin T1(1-)
SMILES: CCC(\C=C\C=C/C=C/C(C\C=C/C=C/C(CCCCCC(=O)[O-])O)O)O
Compound: resolvin T2(1-)
SMILES: CC/C=C\C\C=C/C=C/C(C(/C=C/C=C\C(CCCCCC(=O)[O-])O)O)O
Compound: resolvin T3(1-)
SMILES: CC/C=C\C/C=C\C=C\C(/C=C/C=C/C(C(CCCCCC(=O)[O-])O)O)O
Compound: resolvin T4(1-)
SMILES: CC/C=C\C\C=C/C=C/C(C\C=C/C=C/C(CCCCCC(=O)[O-])O)O
Compound: 5(S),6(S)-epoxy-18(S)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate
SMILES: [C@H]1(CCCC([O-])=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\[C@H](CC)O)O1
Compound: N-hydroxy-L-dihomomethioninate
SMILES: O=C([O-])[C@@H](NO)CCCCSC
Compound: N,N-dihydroxy-L-dihomomethioninate
SMILES: O=C([O-])[C@@H](N(O)O)CCCCSC
Compound: N-hydroxy-L-trihomomethioninate
SMILES: O=C([O-])[C@@H](NO)CCCCCSC
Compound: N,N-dihydroxy-L-trihomomethioninate
SMILES: O=C([O-])[C@@H](N(O)O)CCCCCSC
Compound: N-hydroxy-L-tetrahomomethioninate
SMILES: O=C([O-])[C@@H](NO)CCCCCCSC
Compound: N,N-dihydroxy-L-tetrahomomethioninate
SMILES: O=C([O-])[C@@H](N(O)O)CCCCCCSC
Compound: N-hydroxy-L-pentahomomethioninate
SMILES: O=C([O-])[C@@H](NO)CCCCCCCSC
Compound: N,N-dihydroxy-L-pentahomomethioninate
SMILES: O=C([O-])[C@@H](N(O)O)CCCCCCCSC
Compound: N-hydroxy-L-hexahomomethioninate
SMILES: O=C([O-])[C@@H](NO)CCCCCCCCSC
Compound: N,N-dihydroxy-L-hexahomomethioninate
SMILES: O=C([O-])[C@@H](N(O)O)CCCCCCCCSC
Compound: 2,6-dichlorophenol-4-(2,3-dihydro-1,4-naphthoquinone imine)
SMILES: C=12C(=NC3=CC(=C(O)C(=C3)Cl)Cl)CCC(C1C=CC=C2)=O
Compound: crisaborole
SMILES: C1=C(C=C2C(=C1)B(OC2)O)OC3=CC=C(C=C3)C#N
Compound: beta-D-Glc-(1->3)-alpha-D-GalN-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo
SMILES: O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N)C(O)=O)O[C@@H]4[C@H](O)[C@H](O[C@@]([C@H]4O)([C@@H](OP(=O)(OCCN)O)CO[C@H]5O[C@@]([C@H]([C@@H]([C@@H]5O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]6[C@H](O)[C@H](O[C@@]([C@H]6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]8[C@@H](C[C@@](O[C@@]8([C@H](O)CO[C@@H]9[C@@H]([C@H]([C@H](CO9)N)O)O)[H])(C(O)=O)O)O[C@@]%10(C[C@H]([C@H]([C@](O%10)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%11O[C@@]([C@H]([C@@H]([C@@H]%11O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]
Compound: (E)-6-(methylsulfanyl)hexanal oxime
SMILES: C(\CCCCCSC)=N/O
Compound: (E)-5-(methylsulfanyl)pentanal oxime
SMILES: C(\CCCCSC)=N/O
Compound: (E)-7-(methylsulfanyl)heptanal oxime
SMILES: C(\CCCCCCSC)=N/O
Compound: (E)-8-(methylsulfanyl)octanal oxime
SMILES: C(\CCCCCCCSC)=N/O
Compound: (E)-9-(methylsulfanyl)nonanal oxime
SMILES: C(\CCCCCCCCSC)=N/O
Compound: oxycodone(1+)
SMILES: C=12[C@@]34[C@@]5([C@H]([NH+](C)CC3)CC1C=CC(=C2O[C@H]4C(=O)CC5)OC)O
Compound: naltrexone hydrochloride
SMILES: C1=2C[C@@H]3[C@@]4(CCC([C@H]5[C@@]4(C1=C(C(=CC2)O)O5)CCN3CC6CC6)=O)O.Cl
Compound: rucaparib
SMILES: CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3
Compound: acromelic acid A
SMILES: C1(=CC=C(C(N1)=O)[C@@H]2[C@@H]([C@@H](C(O)=O)NC2)CC(=O)O)C(=O)O
Compound: rucaparib camsylate
SMILES: C1(=CC2=C3C(=C1)NC(=C3CCNC2=O)C4=CC=C(C=C4)CNC)F.[C@@]12(C([C@H](CC1)CC2=O)(C)C)CS(O)(=O)=O
Compound: androstan-3-yl hydroperoxide
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CCC2CC(C1)OO)[H])(CCC4)[H])C)[H])C
Compound: alpha-D-GalN-(1->4)-[alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo
SMILES: O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)N)C(O)=O)O[C@@H]3[C@H](O)[C@H](O[C@@]([C@H]3O)([C@@H](OP(=O)(OCCN)O)CO[C@H]4O[C@@]([C@H]([C@@H]([C@@H]4O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]7[C@@H](C[C@@](O[C@@]7([C@H](O)CO[C@@H]8[C@@H]([C@H]([C@H](CO8)N)O)O)[H])(C(O)=O)O)O[C@@]9(C[C@H]([C@H]([C@](O9)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%10O[C@@]([C@H]([C@@H]([C@@H]%10O)O)O)([C@H](O)CO)[H]
Compound: rucaparib(1+)
SMILES: C1(=CC2=C3C(=C1)NC(=C3CCNC2=O)C4=CC=C(C=C4)C[NH2+]C)F
Compound: beta-D-GlcNAc-(1->3)-alpha-D-GlcN-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[beta-D-GalAN-(1->7)-alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo
SMILES: O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)O)N)C(O)=O)O[C@@H]4[C@H](O)[C@H](O[C@@]([C@H]4O)([C@@H](OP(=O)(OCCN)O)CO[C@H]5O[C@@]([C@H]([C@@H]([C@@H]5O)O)O)([C@@H](O)CO[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C(O)=O)O)O)N)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]
Compound: cefathiamidine
SMILES: C=1(N2[C@](SCC1COC(C)=O)([C@@H](C2=O)NC(CS/C(=N/C(C)C)/NC(C)C)=O)[H])C(=O)O
Compound: opicapone
SMILES: C1=C(C(=C(C=C1C2=NC(=NO2)C=3C(=[N+](C(=C(C3C)Cl)C)[O-])Cl)O)O)[N+](=O)[O-]
Compound: etelcalcetide
SMILES: C(O)([C@@H](N)CSSC[C@@H](NC(C)=O)C(N[C@H](C)C(N[C@H](CCCNC(N)=N)C(N[C@H](CCCNC(N)=N)C(N[C@H](CCCNC(N)=N)C(N[C@H](C)C(N[C@H](CCCNC(N)=N)C(N)=O)=O)=O)=O)=O)=O)=O)=O
Compound: mepiprazole
SMILES: C1=CC=C(C=C1N2CCN(CC2)CCC3=NNC(=C3)C)Cl
Compound: lorpiprazole
SMILES: C1=CC=C(C=C1N2CCN(CC2)CCC3=NN=C4N3CC5(C4(CCC5)[H])[H])C(F)(F)F
Compound: fluciclovine ((18)F)
SMILES: N[C@]1(C[C@H]([18F])C1)C(O)=O
Compound: monoxerutin
SMILES: O(C1=C(OC=2C(C1=O)=C(O)C=C(C2)OCCO)C3=CC(O)=C(C=C3)O)[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@H]([C@@H](O5)C)O)[C@H]([C@@H]([C@H]4O)O)O
Compound: etimicin
SMILES: CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
Compound: trenbolone hexahydrobenzylcarbonate
SMILES: C1CC(C=C2C1=C3[C@@](CC2)([C@]4([C@](C=C3)([C@H](CC4)OC(=O)OCC5CCCCC5)C)[H])[H])=O
Compound: pentapiperium metilsulfate
SMILES: C1=CC=CC(=C1)C(C(OC2CC[N+](CC2)(C)C)=O)C(C)CC
Compound: saroglitazar
SMILES: C1=C(C=CC(=C1)C[C@@H](C(O)=O)OCC)OCCN2C(=CC=C2C)C=3C=CC(=CC3)SC
Compound: pitolisant
SMILES: C1=C(C=CC(=C1)Cl)CCCOCCCN2CCCCC2
Compound: faropenem medoxil
SMILES: N12C([C@@]([C@]1(SC(=C2C(=O)OCC=3OC(OC3C)=O)[C@@H]4OCCC4)[H])([C@H](O)C)[H])=O
Compound: UREA C 14
SMILES: N[14C](N)=O
Compound: olanexidine
SMILES: C=1C(=C(C=C(C1)CNC(NC(NCCCCCCCC)=N)=N)Cl)Cl
Compound: menadiol sodium diphosphate
SMILES: C=1C=CC=C2C1C(=C(C=C2OP(=O)(O)O)C)OP(=O)(O)O
Compound: sacubitril
SMILES: C1=CC=CC(=C1)C=2C=CC(=CC2)C[C@H](C[C@H](C(OCC)=O)C)NC(CCC(O)=O)=O
Compound: trelagliptin
SMILES: C1(=CC=C(C=C1CN2C(N(C(C=C2N3CCC[C@H](C3)N)=O)C)=O)F)C#N
Compound: brexpiprazole
SMILES: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(N3)=O)C4=C5C(=CC=C4)SC=C5
Compound: decamethoxine
SMILES: C1(CCC(C(C1)OC(C[N+](CCCCCCCCCC[N+](CC(OC2CC(CCC2C(C)C)C)=O)(C)C)(C)C)=O)C(C)C)C
Compound: safinamide
SMILES: C1=CC=C(C=C1COC=2C=CC(=CC2)CN[C@H](C(N)=O)C)F
Compound: ceftolozane
SMILES: C=1(N2[C@](SCC1C[N+]=3N(C(=C(C3)NC(NCCN)=O)N)C)([C@@H](C2=O)NC(/C(/C4=NSC(=N4)N)=N\OC(C(=O)O)(C)C)=O)[H])C([O-])=O
Compound: imidafenacin
SMILES: C1(C(C2=CC=CC=C2)(C(N)=O)CCN3C=CN=C3C)=CC=CC=C1
Compound: cetilistat
SMILES: C1=CC(=CC2=C1N=C(OC2=O)OCCCCCCCCCCCCCCCC)C
Compound: favipiravir
SMILES: NC(=O)C1=NC(F)=CN=C1O
Compound: asunaprevir
SMILES: C1=NC(=C2C(=C1OC)C=CC(=C2)Cl)O[C@@]3(C[C@](N(C3)C([C@@](NC(OC(C)(C)C)=O)(C(C)(C)C)[H])=O)(C(N[C@]4([C@](C=C)(C4)[H])C(=O)NS(C5CC5)(=O)=O)=O)[H])[H]
Compound: ipragliflozin
SMILES: C1=CC=CC2=C1C=C(S2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)F
Compound: luseogliflozin
SMILES: C1=CC(=CC=C1CC2=C(C=C(C(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](S3)CO)O)O)O)OC)C)OCC
Compound: istradefylline
SMILES: C1(N(C(N(C2=C1N(C(=N2)/C=C/C=3C=CC(=C(C3)OC)OC)C)CC)=O)CC)=O
Compound: simetride
SMILES: C1=C(C=C(C(=C1)OCC(N2CCN(CC2)C(=O)COC=3C=CC(=CC3OC)CCC)=O)OC)CCC
Compound: mebanazine
SMILES: C=1C=CC=CC1C(C)NN
Compound: dexrabeprazole
SMILES: [S@](CC1=C(C)C(OCCCOC)=CC=N1)(=O)C2=NC3=C(N2)C=CC=C3
Compound: umifenovir
SMILES: C(OCC)(=O)C=1C=2C(N(C)C1CSC3=CC=CC=C3)=CC(Br)=C(O)C2CN(C)C
Compound: gemigliptin
SMILES: C(F)(F)(F)C1=C2C(CN(C(C[C@@H](CN3CC(F)(F)CCC3=O)N)=O)CC2)=NC(C(F)(F)F)=N1
Compound: ethacizine
SMILES: C1=C(C=CC2=C1N(C3=CC=CC=C3S2)C(CCN(CC)CC)=O)NC(=O)OCC
Compound: antimony pentasulfide
SMILES: [Sb](S[Sb](=S)=S)(=S)=S
Compound: amino(diphenylhydantoin) valeric acid
SMILES: NC(CCCN1C(NC(C1=O)(C=2C=CC=CC2)C3=CC=CC=C3)=O)C(=O)O
Compound: omarigliptin
SMILES: C1=C(C=CC(=C1[C@H]2OC[C@@H](C[C@@H]2N)N3CC=4C(C3)=NN(C4)S(C)(=O)=O)F)F
Compound: vintafolide
SMILES: C(C)[C@@]12[C@]3([C@]4(C=5C(N(C)[C@]4([C@](C(NNC(OCCSSC[C@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(CC[C@H](NC(=O)C6=CC=C(NCC=7N=C8C(=NC(N)=NC8=O)NC7)C=C6)C(O)=O)=O)CC(O)=O)=O)CCCNC(=N)N)=O)CC(O)=O)=O)CC(O)=O)=O)C(O)=O)=O)=O)(O)[C@@H]1O)[H])=CC(OC)=C([C@]9(C(OC)=O)C%10=C(C=%11C(=CC=CC%11)N%10)CCN%12C[C@](C[C@](C%12)(CC)O)([H])C9)C5)CCN3CC=C2)[H]
Compound: etilefrine pivalate
SMILES: C=1C(=CC=CC1C(CNCC)O)OC(C(C)(C)C)=O
Compound: laquinimod
SMILES: C1=CC=C(C2=C1N(C(C(=C2O)C(N(C3=CC=CC=C3)CC)=O)=O)C)Cl
Compound: sodium 2-((125)I)iodohippurate
SMILES: C(NCC([O-])=O)(=O)C1=C([125I])C=CC=C1.[Na+]
Compound: sodium 2-((131)I)iodohippurate
SMILES: C(NCC([O-])=O)(=O)C1=C([131I])C=CC=C1.[Na+]
Compound: laninamivir octanoate hydrate
SMILES: [C@H]([C@@H](COC(CCCCCCC)=O)O)(OC)[C@]1([C@H](NC(C)=O)[C@@H](NC(=N)N)C=C(C(O)=O)O1)[H]
Compound: delamanid
SMILES: C(OC1=CC=C(N2CCC(OC3=CC=C(OC(F)(F)F)C=C3)CC2)C=C1)[C@@]4(C)CN5C(=NC([N+]([O-])=O)=C5)O4
Compound: simeprevir
SMILES: C1=CCCCCN(C([C@]2([C@](C(N[C@]3([C@]1(C3)[H])C(NS(C4CC4)(=O)=O)=O)=O)(C[C@](C2)(OC5=CC(=NC6=C5C=CC(=C6C)OC)C7=NC(=CS7)C(C)C)[H])[H])[H])=O)C
Compound: mercuric amidochloride
SMILES: [Hg](N)Cl
Compound: glycerol phenylbutyrate
SMILES: C(OC(CCCC1=CC=CC=C1)=O)(COC(CCCC2=CC=CC=C2)=O)COC(CCCC3=CC=CC=C3)=O
Compound: quifenadine
SMILES: C=1C=CC=CC1C(C2(C3CCN(C2)CC3)[H])(C=4C=CC=CC4)O
Compound: tedisamil
SMILES: [H][C@]12CN(CC3CC3)C[C@]([H])(CN(CC3CC3)C1)C21CCCC1
Compound: meprotixol
SMILES: C(CCN(C)C)C1(C2=C(SC=3C1=CC=CC3)C=CC(=C2)OC)O
Compound: methylatropine
SMILES: C1=CC=CC(=C1)[C@@H](C(O[C@]2(C[C@]3([N+]([C@@](C2)(CC3)[H])(C)C)[H])[H])=O)CO
Compound: octinoxate
SMILES: C=1C=C(C=CC1C=CC(OCC(CCCC)CC)=O)OC
Compound: avobenzone
SMILES: C(CC(=O)C1=CC=C(C=C1)OC)(=O)C2=CC=C(C=C2)C(C)(C)C
Compound: methylpentynol
SMILES: C(C(C#C)(O)C)C
Compound: tuaminoheptane
SMILES: CCCCCC(C)N
Compound: methylhexaneamine
SMILES: CCC(C)CC(C)N
Compound: oxymethurea
SMILES: OCNC(=O)NCO
Compound: fluroxene
SMILES: FC(F)(F)COC=C
Compound: octodrine
SMILES: CC(C)CCCC(C)N
Compound: pentaerythritol
SMILES: OCC(CO)(CO)CO
Compound: methyl nicotinate
SMILES: COC(=O)C1=CC=CN=C1
Compound: isaxonine
SMILES: CC(C)NC1=NC=CC=N1
Compound: oxiniacic acid
SMILES: [O-][N+]1=CC=CC(=C1)C(O)=O
Compound: furtrethonium
SMILES: C[N+](C)(C)CC1=CC=CO1
Compound: isometheptene
SMILES: CNC(C)CCC=C(C)C
Compound: cyclopentamine
SMILES: CNC(C)CC1CCCC1
Compound: valnoctamide
SMILES: CCC(C)C(CC)C(N)=O
Compound: octamoxin
SMILES: CCCCCCC(C)NN
Compound: emylcamate
SMILES: CCC(C)(CC)OC(N)=O
Compound: oxapropanium
SMILES: C[N+](C)(C)CC1COCO1
Compound: phenpromethamine
SMILES: CNCC(C)C1=CC=CC=C1
Compound: cresatin
SMILES: CC(=O)OC1=CC(C)=CC=C1
Compound: pheniprazine
SMILES: C=1C=CC=CC1CC(NN)C
Compound: aminomethylbenzoic acid
SMILES: NCC1=CC=C(C=C1)C(O)=O
Compound: hydroxymethylnicotinamide
SMILES: OCNC(=O)C1=CN=CC=C1
Compound: tisopurine
SMILES: S=C1N=CNC=2NN=CC12
Compound: homocamfin
SMILES: CC(C)C1CC(=O)C=C(C)C1
Compound: enbucrilate
SMILES: CCCCOC(=O)C(=C)C#N
Compound: norfenefrine
SMILES: NCC(O)C1=CC(O)=CC=C1
Compound: guancidine
SMILES: CCC(C)(C)NC(=N)NC#N
Compound: allomethadione
SMILES: O1C(C(=O)N(CC=C)C1=O)C
Compound: valdetamide
SMILES: CCC(CC)(CC=C)C(N)=O
Compound: propylhexedrine
SMILES: C1CCCCC1CC(NC)C
Compound: nifuroxime
SMILES: N(=CC1=CC=C(O1)[N+]([O-])=O)O
Compound: ectylurea
SMILES: CC/C(=C/C)/C(=O)NC(N)=O
Compound: oxanamide
SMILES: CCCC1OC1(CC)C(N)=O
Compound: isovaleryl diethylamide
SMILES: CCN(CC)C(=O)CC(C)C
Compound: oxiracetam
SMILES: C1(CC(N(C1)CC(N)=O)=O)O
Compound: tiliquinol
SMILES: CC1=CC=C(O)C2=C1C=CC=N2
Compound: methylchromone
SMILES: CC1=COC2=C(C=CC=C2)C1=O
Compound: fenadiazole
SMILES: OC1=CC=CC=C1C2=NN=CO2
Compound: aminorex
SMILES: NC1=NCC(O1)C2=CC=CC=C2
Compound: oxydibutanol
SMILES: CC(O)CCOCCC(C)O
Compound: carsalam
SMILES: O=C1NC(=O)C2=CC=CC=C2O1
Compound: pentorex
SMILES: CC(C1=CC=CC=C1)C(C)(C)N
Compound: etilamfetamine
SMILES: CCNC(C)CC1=CC=CC=C1
Compound: atrolactamide
SMILES: CC(O)(C(N)=O)C1=CC=CC=C1
Compound: pholedrine
SMILES: C(C(NC)C)C1=CC=C(C=C1)O
Compound: fenoxypropazine
SMILES: CC(COC1=CC=CC=C1)NN
Compound: aminosalicylic acid hydrazide
SMILES: C(NN)(=O)C1=C(O)C=C(C=C1)N
Compound: cicrotoic acid
SMILES: C1CCCC(C1)C(=CC(=O)O)C
Compound: sobrerol
SMILES: CC1=CCC(CC1O)C(C)(C)O
Compound: diethadione
SMILES: C(C)C1(CC)C(=O)NC(OC1)=O
Compound: iproheptine
SMILES: C(CCCC(C)C)(NC(C)C)C
Compound: sodium hexacyclonate
SMILES: [Na+].OCC1(CC([O-])=O)CCCCC1
Compound: terpin
SMILES: C1[C@](CC[C@@H](C1)C(C)(C)O)(C)O
Compound: loprodiol
SMILES: OCC(CO)(CCl)CCl
Compound: acexamic acid
SMILES: C(CC(O)=O)CCCNC(C)=O
Compound: carfimate
SMILES: NC(=O)OC(C#C)C1=CC=CC=C1
Compound: benzalamide
SMILES: C(=C(CC(N)=O)C)C1=CC=CC=C1
Compound: tidiacic
SMILES: C(O)(=O)C1NC(SC1)C(O)=O
Compound: metamfepramone
SMILES: C(C(N(C)C)C)(=O)C1=CC=CC=C1
Compound: chlorobutanol
SMILES: CC(C)(O)C(Cl)(Cl)Cl
Compound: nikethamide
SMILES: CCN(CC)C(=O)C1=CC=CN=C1
Compound: salacetamide
SMILES: CC(=O)NC(=O)C1=CC=CC=C1O
Compound: homarylamine
SMILES: C(CNC)C1=CC2=C(C=C1)OCO2
Compound: methoxyphenamine
SMILES: C1=CC=C(C(=C1)CC(NC)C)OC
Compound: cloxiquine
SMILES: ClC1=C2C(=C(C=C1)O)N=CC=C2
Compound: teflurane
SMILES: C(C(Br)F)(F)(F)F
Compound: styramate
SMILES: C(COC(N)=O)(O)C1=CC=CC=C1
Compound: adrenalone
SMILES: C(CNC)(=O)C1=CC(O)=C(C=C1)O
Compound: oxilofrine
SMILES: C=1C=C(C=CC1[C@]([C@@](NC)(C)[H])(O)[H])O
Compound: hexapropymate
SMILES: O(C1(CCCCC1)CC#C)C(N)=O
Compound: flurotyl
SMILES: FC(F)(F)COCC(F)(F)F
Compound: guanacline
SMILES: C(CNC(=N)N)N1CCC(=CC1)C
Compound: clortermine
SMILES: C=1C=CC=C(C1CC(N)(C)C)Cl
Compound: apronal
SMILES: C(C(NC(N)=O)=O)(CC=C)C(C)C
Compound: guanazodine
SMILES: C(NC(=N)N)C1CCCCCCN1
Compound: procymate
SMILES: NC(OC(CC)C1CCCCC1)=O
Compound: amphenidone
SMILES: O=C1N(C2=CC(N)=CC=C2)C=CC=C1
Compound: capuride
SMILES: CCC(C(C(NC(=O)N)=O)CC)C
Compound: aminitrozole
SMILES: N(C(C)=O)C=1SC(=CN1)[N+](=O)[O-]
Compound: amanozine
SMILES: N(C=1N=C(N)N=CN1)C2=CC=CC=C2
Compound: pivagabine
SMILES: C(NCCCC(O)=O)(C(C)(C)C)=O
Compound: fluoresone
SMILES: S(CC)(=O)(=O)C1=CC=C(C=C1)F
Compound: promoxolane
SMILES: C(C)(C)C1(C(C)C)OC(CO1)CO
Compound: fenproporex
SMILES: C(C(NCCC#N)C)C1=CC=CC=C1
Compound: etryptamine
SMILES: C(C(N)CC)C=1C2=C(NC1)C=CC=C2
Compound: pentamethonium bromide
SMILES: [Br-].[Br-].C[N+](C)(C)CCCCC[N+](C)(C)C
Compound: procodazole
SMILES: C(CC(O)=O)C1=NC2=C(N1)C=CC=C2
Compound: dihydralazine
SMILES: N(\N)=C\1/C2=C(/C(/NN1)=N/N)C=CC=C2
Compound: idrocilamide
SMILES: C(=CC(NCCO)=O)C1=CC=CC=C1
Compound: amiphenazole
SMILES: NC1=C(SC(=N1)N)C2=CC=CC=C2
Compound: oxidronic acid
SMILES: OC(P(O)(O)=O)P(O)(O)=O
Compound: bitoscanate
SMILES: S=C=NC1=CC=C(C=C1)N=C=S
Compound: sabcomeline
SMILES: C(=N\OC)(\C#N)/[C@@H]1C2CCN(C1)CC2
Compound: etafedrine
SMILES: C(C(N(CC)C)C)(O)C1=CC=CC=C1
Compound: phenamine
SMILES: N(C(CN)=O)C1=CC=C(C=C1)OCC
Compound: halopropane
SMILES: FC(F)C(F)(F)CBr
Compound: salamidacetic acid
SMILES: O(CC(O)=O)C1=C(C(N)=O)C=CC=C1
Compound: buramate
SMILES: C(NC(OCCO)=O)C1=CC=CC=C1
Compound: amisometradine
SMILES: C(C(C)=C)N1C(=O)N(C)C(C=C1N)=O
Compound: aminometradine
SMILES: C(C=C)N1C(=O)N(CC)C(C=C1N)=O
Compound: pimeclone
SMILES: O=C1CCCCC1CN2CCCCC2
Compound: bismuth camphocarbonate
SMILES: C(O[Bi](O)O[Bi](OC(=O)[C@H]1[C@@H]2C(C)(C)[C@](CC2)(C)C1=O)OC(=O)[C@H]3[C@@H]4C(C)(C)[C@](CC4)(C)C3=O)(=O)[C@H]5[C@@H]6C(C)(C)[C@](CC6)(C)C5=O
Compound: creatinolfosfate
SMILES: C(CN(C(=N)N)C)OP(=O)(O)O
Compound: ethylnorepinephrine
SMILES: C(C(CC)N)(O)C1=CC(O)=C(C=C1)O
Compound: pildralazine
SMILES: N(CC(C)O)(C)C1=CC=C(N=N1)NN
Compound: beclamide
SMILES: C(NC(CCCl)=O)C1=CC=CC=C1
Compound: oxophenarsine
SMILES: [As](=O)C1=CC(N)=C(C=C1)O
Compound: octamylamine
SMILES: C(CCCC(C)C)(NCCC(C)C)C
Compound: clonitrate
SMILES: C(CO[N+]([O-])=O)(O[N+](=O)[O-])(CCl)[H]
Compound: indanazoline
SMILES: N(C=1C2=C(C=CC1)CCC2)C3=NCCN3
Compound: spizofurone
SMILES: O=C1C2(OC3=C1C=C(C=C3)C(C)=O)CC2
Compound: fenozolone
SMILES: O=C1C(OC(=N1)NCC)C2=CC=CC=C2
Compound: telmesteine
SMILES: C(OCC)(=O)N1[C@H](C(O)=O)CSC1
Compound: caroxazone
SMILES: C(C(N)=O)N1CC=2C(OC1=O)=CC=CC2
Compound: pivhydrazine
SMILES: C(NNC(C(C)(C)C)=O)C1=CC=CC=C1
Compound: thurfyl nicotinate
SMILES: C(OCC1CCCO1)(=O)C=2C=CC=NC2
Compound: guanoxan
SMILES: NC(=N)NCC1COC2=CC=CC=C2O1
Compound: guabenxan
SMILES: C(NC(=N)N)C1=CC2=C(C=C1)OCCO2
Compound: butacetin
SMILES: O(C(C)(C)C)C1=CC=C(C=C1)NC(C)=O
Compound: meobentine
SMILES: C(NC(NC)=NC)C1=CC=C(C=C1)OC
Compound: allobarbital
SMILES: C(C=C)C1(CC=C)C(=O)NC(NC1=O)=O
Compound: bendazol
SMILES: C(C1=NC2=C(N1)C=CC=C2)C3=CC=CC=C3
Compound: oxyfenamate
SMILES: C(COC(N)=O)(CC)(O)C1=CC=CC=C1
Compound: fepradinol
SMILES: C(CNC(CO)(C)C)(O)C1=CC=CC=C1
Compound: tolonidine
SMILES: N(C1=C(Cl)C=C(C=C1)C)C2=NCCN2
Compound: melevodopa
SMILES: C([C@@H](C(OC)=O)N)C1=CC(O)=C(C=C1)O
Compound: dioxethedrin
SMILES: C(C(NCC)C)(O)C1=CC(O)=C(C=C1)O
Compound: chlorthenoxazine
SMILES: ClCCC1NC(=O)C2=CC=CC=C2O1
Compound: mefenorex
SMILES: C(C(NCCCCl)C)C1=CC=CC=C1
Compound: butobarbital
SMILES: C(CCC)C1(CC)C(=O)NC(NC1=O)=O
Compound: albutoin
SMILES: C(C=C)N1C(=O)C(NC1=S)CC(C)C
Compound: troxacitabine
SMILES: O=C1N(C=CC(=N1)N)[C@]2(O[C@H](OC2)CO)[H]
Compound: fenyramidol
SMILES: C(CNC1=CC=CC=N1)(O)C2=CC=CC=C2
Compound: phenaglycodol
SMILES: C(C(C)(C)O)(C)(O)C1=CC=C(C=C1)Cl
Compound: naftazone
SMILES: O=C/1C=2C(C=C\C1=N/NC(N)=O)=CC=CC2
Compound: sulfacarbamide
SMILES: S(NC(N)=O)(=O)(=O)C1=CC=C(C=C1)N
Compound: 5-aminolevulinic acid hexyl ester
SMILES: C(CCC(CN)=O)(OCCCCCC)=O
Compound: tramazoline
SMILES: N(C1=C2C(=CC=C1)CCCC2)C3=NCCN3
Compound: butoctamide
SMILES: C(CNC(CC(C)O)=O)(CCCC)CC
Compound: fencamfamin
SMILES: N(CC)C1C(C2CC1CC2)C3=CC=CC=C3
Compound: tiamenidine
SMILES: N(=C1NCCN1)C2=C(SC=C2C)Cl
Compound: tinazoline
SMILES: S(C=1C2=C(NC1)C=CC=C2)C3=NCCN3
Compound: prolintane
SMILES: C(CC1=CC=CC=C1)(CCC)N2CCCC2
Compound: salicylsulfuric acid
SMILES: C(O)(=O)C1=C(OS(=O)(=O)O)C=CC=C1
Compound: heptobarbital
SMILES: CC1(C(=O)NC(NC1=O)=O)C2=CC=CC=C2
Compound: aclatonium
SMILES: C(C(OCC[N+](C)(C)C)=O)(OC(C)=O)C
Compound: benzylthiouracil
SMILES: C(C1=CC(=O)NC(N1)=S)C2=CC=CC=C2
Compound: fenoxazoline
SMILES: O(CC1=NCCN1)C2=C(C(C)C)C=CC=C2
Compound: uredepa
SMILES: P(NC(OCC)=O)(=O)(N1CC1)N2CC2
Compound: dacisteine
SMILES: [C@@H](C(O)=O)(CSC(C)=O)NC(C)=O
Compound: lidamidine
SMILES: N(C(NC(NC)=N)=O)C1=C(C)C=CC=C1C
Compound: butibufen
SMILES: C(C(O)=O)(CC)C1=CC=C(C=C1)CC(C)C
Compound: phenamacide
SMILES: C(C(OCCC(C)C)=O)(N)C1=CC=CC=C1
Compound: mecloralurea
SMILES: C(NC(NC)=O)(C(Cl)(Cl)Cl)O
Compound: chlorazanil
SMILES: N(C=1N=C(N)N=CN1)C2=CC=C(C=C2)Cl
Compound: methiodal
SMILES: S(CI)(=O)(=O)O
Compound: dimecrotic acid
SMILES: C(=C\C(O)=O)(\C)/C1=C(OC)C=C(C=C1)OC
Compound: morinamide
SMILES: C(NCN1CCOCC1)(=O)C=2C=NC=CN2
Compound: nicametate
SMILES: C(OCCN(CC)CC)(=O)C=1C=CC=NC1
Compound: mephenoxalone
SMILES: O(CC1CNC(O1)=O)C2=C(OC)C=CC=C2
Compound: rimiterol
SMILES: OC(C1CCCCN1)C2=CC(O)=C(O)C=C2
Compound: toliprolol
SMILES: O(CC(CNC(C)C)O)C1=CC(C)=CC=C1
Compound: vinbarbital
SMILES: CCC=C(C)C1(CC)C(=O)NC(=O)NC1=O
Compound: enallylpropymal
SMILES: C(C=C)C1(C(C)C)C(=O)N(C)C(NC1=O)=O
Compound: nifenalol
SMILES: C(CNC(C)C)(O)C1=CC=C(C=C1)[N+](=O)[O-]
Compound: vinylbital
SMILES: C(CCC)(C)C1(C=C)C(=O)NC(NC1=O)=O
Compound: talbutal
SMILES: C(CC)(C)C1(CC=C)C(=O)NC(NC1=O)=O
Compound: febuprol
SMILES: O(CC(COCCCC)O)C1=CC=CC=C1
Compound: mephenesin carbamate
SMILES: O(CC(COC(N)=O)O)C1=C(C)C=CC=C1
Compound: drometrizole
SMILES: OC1=C(N2N=C3C(=N2)C=CC=C3)C=C(C=C1)C
Compound: lefetamine
SMILES: [C@H](CC1=CC=CC=C1)(N(C)C)C2=CC=CC=C2
Compound: proxibarbal
SMILES: C(C(C)O)C1(CC=C)C(=O)NC(NC1=O)=O
Compound: nimorazole
SMILES: C(CN1CCOCC1)N2C([N+](=O)[O-])=CN=C2
Compound: methallatal
SMILES: C(C(C)=C)C1(CC)C(=O)NC(NC1=O)=S
Compound: crotetamide
SMILES: C(N(C(/C=C/C)=O)CC)(C(N(C)C)=O)CC
Compound: dimetofrine
SMILES: C(CNC)(O)C1=CC(OC)=C(C(=C1)OC)O
Compound: diphenan
SMILES: C(C1=CC=C(C=C1)OC(N)=O)C2=CC=CC=C2
Compound: cyprodenate
SMILES: C(CC(OCCN(C)C)=O)C1CCCCC1
Compound: buclosamide
SMILES: C(NCCCC)(=O)C1=C(O)C=C(C=C1)Cl
Compound: pemirolast
SMILES: O=C1N2C(C(C)=CC=C2)=NC=C1C=3NN=NN3
Compound: guaiacol benzoate
SMILES: O(C(=O)C1=CC=CC=C1)C2=C(OC)C=CC=C2
Compound: ozagrel
SMILES: C(C1=CC=C(C=C1)/C=C/C(O)=O)N2C=CN=C2
Compound: indalpine
SMILES: C(CC1CCNCC1)C=2C=3C(NC2)=CC=CC3
Compound: fenpentadiol
SMILES: C(CC(C)(C)O)(C)(O)C1=CC=C(C=C1)Cl
Compound: furonazide
SMILES: C(=N\NC(=O)C=1C=CN=CC1)(\C)/C2=CC=CO2
Compound: furfenorex
SMILES: C(C(N(CC1=CC=CO1)C)C)C2=CC=CC=C2
Compound: methaniazide
SMILES: C(NNCS(=O)(=O)O)(=O)C=1C=CN=CC1
Compound: eptazocine
SMILES: C[C@]12C=3C(C[C@](C1)(CN(CC2)C)[H])=CC=C(C3)O
Compound: nifurprazine
SMILES: C(=C/C1=CC=C(N=N1)N)\C=2OC(=CC2)[N+]([O-])=O
Compound: pyrrocaine
SMILES: N(C(CN1CCCC1)=O)C2=C(C)C=CC=C2C
Compound: tymazoline
SMILES: O(CC1=NCCN1)C2=C(C(C)C)C=CC(=C2)C
Compound: acitazanolast
SMILES: N(C(C(O)=O)=O)C=1C=C(C=CC1)C=2NN=NN2
Compound: hopantenic acid
SMILES: C([C@@H](C(CO)(C)C)O)(NCCCC(O)=O)=O
Compound: levofacetoperane
SMILES: N1CCCC[C@@]1([C@H](OC(=O)C)C=2C=CC=CC2)[H]
Compound: cyclopentobarbital
SMILES: C(C=C)C1(C(=O)NC(NC1=O)=O)C2CCC=C2
Compound: metisazone
SMILES: N(NC(N)=S)=C1C2=C(N(C1=O)C)C=CC=C2
Compound: octacaine
SMILES: N(C(CC(N(CC)CC)C)=O)C1=CC=CC=C1
Compound: taurosteine
SMILES: C(NCCS(=O)(=O)O)(=O)C1=CC=CS1
Compound: azapetine
SMILES: C(C=C)N1CC=2C(C3=C(C1)C=CC=C3)=CC=CC2
Compound: picilorex
SMILES: C1(C2=CC=C(C=C2)Cl)C(NC(C1)C3CC3)C
Compound: cyclobarbital
SMILES: C(C)C1(C(=O)NC(NC1=O)=O)C=2CCCCC2
Compound: thioacetazone
SMILES: N(C(C)=O)C1=CC=C(C=C1)C=NNC(N)=S
Compound: butethamine
SMILES: C(OCCNCC(C)C)(=O)C1=CC=C(C=C1)N
Compound: carbocloral
SMILES: N(C(C(Cl)(Cl)Cl)O)C(OCC)=O
Compound: carbromal
SMILES: C(C(NC(N)=O)=O)(CC)(CC)Br
Compound: ambazone
SMILES: NC(=N)N/N=C\1/C=C/C(/C=C1)=N\NC(N)=S
Compound: etifelmine
SMILES: C(=C(CC)CN)(C1=CC=CC=C1)C2=CC=CC=C2
Compound: perflubutane
SMILES: C(C(C(F)(F)F)(F)F)(C(F)(F)F)(F)F
Compound: tilbroquinol
SMILES: OC1=C2C(=C(C=C1Br)C)C=CC=N2
Compound: rufinamide
SMILES: C1=CC=C(C(=C1F)CN2C=C(N=N2)C(=O)N)F
Compound: cinametic acid
SMILES: O(C)C1=C(OCCO)C=CC(=C1)/C=C/C(O)=O
Compound: pronilide
SMILES: N(C(C)=O)C1=C(OCCC)C=CC(=C1)[N+](=O)[O-]
Compound: protheobromine
SMILES: O=C1C2=C(N(C(N1CC(C)O)=O)C)N=CN2C
Compound: UDP-alpha-D-glucosamine
SMILES: N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: nealbarbital
SMILES: C(C(C)(C)C)C1(CC=C)C(=O)NC(NC1=O)=O
Compound: metapramine
SMILES: N(C)C1C=2C(N(C3=C(C1)C=CC=C3)C)=CC=CC2
Compound: flosequinan
SMILES: O=C1C=2C(N(C=C1S(C)=O)C)=CC(=CC2)F
Compound: levomoprolol
SMILES: O(C[C@H](CNC(C)C)O)C1=C(OC)C=CC=C1
Compound: moprolol
SMILES: O(CC(CNC(C)C)O)C1=C(OC)C=CC=C1
Compound: fluindione
SMILES: O=C1C(C(C2=C1C=CC=C2)=O)C3=CC=C(C=C3)F
Compound: xenbucin
SMILES: C(C(O)=O)(C1=CC=C(C=C1)C2=CC=CC=C2)CC
Compound: tetrabarbital
SMILES: C(CCC)(CC)C1(CC)C(=O)NC(NC1=O)=O
Compound: benmoxin
SMILES: C(NNC(=O)C1=CC=CC=C1)(C)C2=CC=CC=C2
Compound: budralazine
SMILES: N(N=C(C=C(C)C)C)=C1C=2C(C=NN1)=CC=CC2
Compound: buthalital
SMILES: C(C(C)C)C1(CC=C)C(=O)NC(NC1=O)=S
Compound: cropropamide
SMILES: C/C=C/C(N(C(CC)C(N(C)C)=O)CCC)=O
Compound: salinazid
SMILES: C(=N/NC(=O)C=1C=CN=CC1)\C2=C(O)C=CC=C2
Compound: enfenamic acid
SMILES: C(O)(=O)C1=C(NCCC2=CC=CC=C2)C=CC=C1
Compound: nidroxyzone
SMILES: C(=N/N(CCO)C(N)=O)\C=1OC(=CC1)[N+]([O-])=O
Compound: mexenone
SMILES: C(=O)(C1=C(O)C=C(C=C1)OC)C2=CC=C(C=C2)C
Compound: isonixin
SMILES: N(C(=O)C=1C(=O)NC=CC1)C2=C(C)C=CC=C2C
Compound: methylsulfonal
SMILES: C(S(CC)(=O)=O)(S(CC)(=O)=O)(CC)C
Compound: iproclozide
SMILES: O(CC(NNC(C)C)=O)C1=CC=C(C=C1)Cl
Compound: taribavirin
SMILES: O[C@H]1[C@@H](O[C@@H]([C@H]1O)CO)N2N=C(N=C2)C(=N)N
Compound: agomelatine
SMILES: COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1
Compound: frovatriptan
SMILES: C(N)(=O)C=1C=C2C3=C(NC2=CC1)CC[C@H](C3)NC
Compound: domiodol
SMILES: C(O)C1OC(OC1)CI
Compound: phenallymal
SMILES: C(C=C)C1(C(=O)NC(NC1=O)=O)C2=CC=CC=C2
Compound: amidefrine
SMILES: C(CNC)(O)C1=CC(NS(C)(=O)=O)=CC=C1
Compound: mesulfen
SMILES: CC1=CC2=C(C=C1)SC=3C(S2)=CC=C(C3)C
Compound: isoaminile
SMILES: C(C(C)C)(C1=CC=CC=C1)(CC(N(C)C)C)C#N
Compound: menadoxime
SMILES: O=C1C=2C(/C(/C=C1C)=N/OCC(O)=O)=CC=CC2
Compound: pyrovalerone
SMILES: C(C(=O)C1=CC=C(C=C1)C)(CCC)N2CCCC2
Compound: inaperisone
SMILES: C(C(CN1CCCC1)C)(=O)C2=CC=C(C=C2)CC
Compound: nifurpirinol
SMILES: C(=C/C=1N=C(CO)C=CC1)\C=2OC(=CC2)[N+]([O-])=O
Compound: azanidazole
SMILES: C(=C/C1=NC(N)=NC=C1)\C=2N(C)C(=CN2)[N+]([O-])=O
Compound: irofulven
SMILES: CC=1C2([C@@](C)(O)C(C=3C1C(CO)=C(C3)C)=O)CC2
Compound: parsalmide
SMILES: C=1C(=CC=C(C1C(=O)NCCCC)OCC#C)N
Compound: nefiracetam
SMILES: N(C(CN1C(=O)CCC1)=O)C2=C(C)C=CC=C2C
Compound: milnacipran
SMILES: C1=CC=CC=C1C2(C(N(CC)CC)=O)CC2CN
Compound: guanoxabenz
SMILES: C(=NNC(NO)=N)C1=C(Cl)C=CC=C1Cl
Compound: ciclonicate
SMILES: O(C(=O)C=1C=CC=NC1)[C@H]2CC(C[C@@H](C2)C)(C)C
Compound: butidrine
SMILES: C(CNC(CC)C)(O)C=1C=C2C(=CC1)CCCC2
Compound: nitrefazole
SMILES: CC=1N(C=C(N1)[N+]([O-])=O)C2=CC=C(C=C2)[N+]([O-])=O
Compound: enoximone
SMILES: C(=O)(C1=C(C)NC(N1)=O)C2=CC=C(C=C2)SC
Compound: piridocaine
SMILES: C(OCCC1(CCCCN1)[H])(=O)C2=C(N)C=CC=C2
Compound: bunitrolol
SMILES: O(CC(CNC(C)(C)C)O)C1=C(C#N)C=CC=C1
Compound: trimecaine
SMILES: N(C(CN(CC)CC)=O)C1=C(C)C=C(C=C1C)C
Compound: erdosteine
SMILES: N(C(CSCC(O)=O)=O)C1C(=O)SCC1
Compound: mabuprofen
SMILES: C(C(NCCO)=O)(C)C1=CC=C(C=C1)CC(C)C
Compound: ciramadol
SMILES: [C@@H](N(C)C)([C@@]1([C@H](O)CCCC1)[H])C2=CC(O)=CC=C2
Compound: benzoctamine
SMILES: C(NC)C12C3=C(C(C=4C1=CC=CC4)CC2)C=CC=C3
Compound: metesculetol
SMILES: CC=1C=2C(=CC(=C(C2)OCC(O)=O)O)OC(C1)=O
Compound: olprinone
SMILES: C=1N2C(C=CC1C=3C=C(C(NC3C)=O)C#N)=NC=C2
Compound: butazolamide
SMILES: N(C(CCC)=O)C=1SC(=NN1)S(N)(=O)=O
Compound: naepaine
SMILES: C(OCCNCCCCC)(=O)C1=CC=C(C=C1)N
Compound: amfetaminil
SMILES: C(NC(CC1=CC=CC=C1)C)(C#N)C2=CC=CC=C2
Compound: alibendol
SMILES: C(NCCO)(=O)C1=C(O)C(OC)=CC(=C1)CC=C
Compound: dimethazan
SMILES: C(CN(C)C)N1C2=C(N=C1)N(C)C(N(C2=O)C)=O
Compound: rimazolium
SMILES: O=C1N2C(=[N+](C=C1C(OCC)=O)C)CCCC2C
Compound: xibenolol
SMILES: O(CC(CNC(C)(C)C)O)C1=C(C)C(C)=CC=C1
Compound: cyverine
SMILES: C(CN(CCC1CCCCC1)C)C2CCCCC2
Compound: pirprofen
SMILES: ClC1=C(C=CC(=C1)C(C(O)=O)C)N2CC=CC2
Compound: cycloguanil
SMILES: C1(N(C(N)=NC(=N1)N)C2=CC=C(C=C2)Cl)(C)C
Compound: cioteronel
SMILES: C(CCCC(CC)OC)C1C2C(CC1)CC(C2)=O
Compound: actinoquinol
SMILES: O(CC)C1=C2C(=C(C=C1)S(=O)(=O)O)C=CC=N2
Compound: ethacridine
SMILES: NC1=C2C(=NC=3C1=CC=C(C3)N)C=CC(=C2)OCC
Compound: vanitiolide
SMILES: C(=S)(C1=CC(OC)=C(C=C1)O)N2CCOCC2
Compound: meladrazine
SMILES: N(CC)(CC)C=1N=C(N(CC)CC)N=C(N1)NN
Compound: tolpropamine
SMILES: C(CCN(C)C)(C1=CC=C(C=C1)C)C2=CC=CC=C2
Compound: dichlorophenarsine
SMILES: [As](Cl)(Cl)C1=CC(N)=C(C=C1)O
Compound: iodothiouracil
SMILES: O=C1C(I)=CNC(N1)=S
Compound: cinromide
SMILES: C(=C/C(NCC)=O)\C1=CC(Br)=CC=C1
Compound: sulfadicramide
SMILES: S(NC(C=C(C)C)=O)(=O)(=O)C1=CC=C(C=C1)N
Compound: bucricaine
SMILES: N(CCCC)C1=C2C(=NC=3C1=CC=CC3)CCCC2
Compound: phenbenzamine
SMILES: N(CC1=CC=CC=C1)(CCN(C)C)C2=CC=CC=C2
Compound: tenonitrozole
SMILES: N(C(=O)C1=CC=CS1)C=2SC(=CN2)[N+]([O-])=O
Compound: cetoxime
SMILES: N(CC1=CC=CC=C1)(C/C(=N/O)/N)C2=CC=CC=C2
Compound: metralindole
SMILES: CN1C=2C3=C(C4=C(N3CC1)C=CC(=C4)OC)CCN2
Compound: thiazosulfone
SMILES: S(=O)(=O)(C1=CC=C(C=C1)N)C=2SC(=NC2)N
Compound: tofenacin
SMILES: C1=CC=CC(=C1C(OCCNC)(C2=CC=CC=C2)[H])C
Compound: phenyltoloxamine
SMILES: C(C1=C(OCCN(C)C)C=CC=C1)C2=CC=CC=C2
Compound: dimemorfan
SMILES: CN1[C@@]2([C@@]3([C@](CC1)(C=4C(C2)=CC=C(C4)C)CCCC3)[H])[H]
Compound: cloforex
SMILES: C(C(NC(OCC)=O)(C)C)C1=CC=C(C=C1)Cl
Compound: phenyl acetylsalicylate
SMILES: O(C(C)=O)C1=C(C(OC2=CC=CC=C2)=O)C=CC=C1
Compound: edoxudine
SMILES: O=C1N(C=C(C(N1)=O)CC)[C@@H]2O[C@@H]([C@H](C2)O)CO
Compound: phenosulfazole
SMILES: S(NC1=NC=CS1)(=O)(=O)C2=CC=C(C=C2)O
Compound: etoxazene
SMILES: C1=C(C=CC(=C1N)N=NC2=CC=C(C=C2)OCC)N
Compound: phenbutamide
SMILES: S(NC(NCCCC)=O)(=O)(=O)C1=CC=CC=C1
Compound: bephenium
SMILES: C([N+](CCOC1=CC=CC=C1)(C)C)C2=CC=CC=C2
Compound: hexyldecanoic acid
SMILES: C(CCCCCCCC)(CCCCCC)C(O)=O
Compound: clorindione
SMILES: O=C1C(C(C2=C1C=CC=C2)=O)C3=CC=C(C=C3)Cl
Compound: chlormidazole
SMILES: C(N1C2=C(N=C1C)C=CC=C2)C3=CC=C(C=C3)Cl
Compound: benzamidosalicylate
SMILES: C(O)(=O)C1=C(O)C=C(C=C1)NC(=O)C2=CC=CC=C2
Compound: etebenecid
SMILES: S(N(CC)CC)(=O)(=O)C1=CC=C(C=C1)C(O)=O
Compound: medifoxamine
SMILES: C(OC1=CC=CC=C1)(OC2=CC=CC=C2)CN(C)C
Compound: iodinated glycerol
SMILES: C(C)(I)C1OC(CO1)CO
Compound: glycerylphosphorylcholine
SMILES: P(OCC(CO)O)(OCC[N+](C)(C)C)(=O)[O-]
Compound: menbutone
SMILES: C(CCC(O)=O)(=O)C=1C=2C(C(=CC1)OC)=CC=CC2
Compound: phethenylate
SMILES: O=C1C(NC(N1)=O)(C2=CC=CS2)C3=CC=CC=C3
Compound: cloridarol
SMILES: C(O)(C1=CC2=C(O1)C=CC=C2)C3=CC=C(C=C3)Cl
Compound: ciclobendazole
SMILES: C(=O)(C1=CC2=C(C=C1)NC(=N2)NC(OC)=O)C3CC3
Compound: azintamide
SMILES: S(CC(N(CC)CC)=O)C1=CC=C(N=N1)Cl
Compound: clobenzorex
SMILES: C(N[C@H](CC1=CC=CC=C1)C)C2=C(Cl)C=CC=C2
Compound: phetharbital
SMILES: C(C)C1(CC)C(=O)N(C(NC1=O)=O)C2=CC=CC=C2
Compound: nadoxolol
SMILES: O(CC(CC(=NO)N)O)C=1C=2C(C=CC1)=CC=CC2
Compound: imolamine
SMILES: C(CN(CC)CC)N1C(=NOC1=N)C2=CC=CC=C2
Compound: etoxadrol
SMILES: C(C)[C@]1(O[C@](CO1)([C@@]2(CCCCN2)[H])[H])C3=CC=CC=C3
Compound: ethoheptazine
SMILES: C(OCC)(=O)C1(CCN(CCC1)C)C2=CC=CC=C2
Compound: alphaprodine
SMILES: O(C(CC)=O)[C@]1([C@@H](C)CN(CC1)C)C2=CC=CC=C2
Compound: setiptiline
SMILES: CN1CCC2=C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1
Compound: amixetrine
SMILES: C(CN1CCCC1)(OCCC(C)C)C2=CC=CC=C2
Compound: cicletanine
SMILES: OC1=C2C(C(OC2)C3=CC=C(C=C3)Cl)=CN=C1C
Compound: reposal
SMILES: C(C)C1(C(=O)NC(NC1=O)=O)C=2CC3CC(C2)CC3
Compound: benzylsulfamide
SMILES: N(CC1=CC=CC=C1)C2=CC=C(C=C2)S(N)(=O)=O
Compound: fencibutirol
SMILES: C(C(O)=O)(CC)C1(O)CCC(CC1)C2=CC=CC=C2
Compound: mepindolol
SMILES: O(CC(CNC(C)C)O)C=1C2=C(NC(=C2)C)C=CC1
Compound: cibenzoline
SMILES: C1C(C1(C=2NCCN2)[H])(C3=CC=CC=C3)C4=CC=CC=C4
Compound: miloxacin
SMILES: O(C)N1C2=C(C=C3C(=C2)OCO3)C(C(=C1)C(O)=O)=O
Compound: hydroxypethidine
SMILES: C(OCC)(=O)C1(CCN(CC1)C)C2=CC(O)=CC=C2
Compound: butetamate
SMILES: C(C(OCCN(CC)CC)=O)(CC)C1=CC=CC=C1
Compound: clopirac
SMILES: CC=1N(C(=CC1CC(O)=O)C)C2=CC=C(C=C2)Cl
Compound: iprazochrome
SMILES: C(C)(C)N1C=2C(C(C1)O)=CC(C(C2)=O)=NNC(N)=O
Compound: propacetamol
SMILES: O(C(CN(CC)CC)=O)C1=CC=C(C=C1)NC(C)=O
Compound: etaqualone
SMILES: O=C1N(C(C)=NC=2C1=CC=CC2)C3=C(CC)C=CC=C3
Compound: pentifylline
SMILES: O=C1C2=C(N(C(N1CCCCCC)=O)C)N=CN2C
Compound: thialbarbital
SMILES: C(C=C)C1(C(=O)NC(NC1=O)=S)C2CCCC=C2
Compound: sulfiram
SMILES: N(C(SC(N(CC)CC)=S)=S)(CC)CC
Compound: oxycinchophen
SMILES: C(O)(=O)C=1C=2C(N=C(C1O)C3=CC=CC=C3)=CC=CC2
Compound: parethoxycaine
SMILES: C(OCCN(CC)CC)(=O)C1=CC=C(C=C1)OCC
Compound: myrtecaine
SMILES: [C@@H]12C([C@@H](CC=C1CCOCCN(CC)CC)C2)(C)C
Compound: chloralodol
SMILES: C(OC(C(Cl)(Cl)Cl)O)(CC(C)(C)O)C
Compound: propenidazole
SMILES: C(=C(/C(OCC)=O)\C(C)=O)\C=1N(C)C(=CN1)[N+]([O-])=O
Compound: cafaminol
SMILES: CN1C2=C(N(C(=N2)N(CCO)C)C)C(N(C1=O)C)=O
Compound: carbuterol
SMILES: C(CNC(C)(C)C)(O)C1=CC(NC(N)=O)=C(C=C1)O
Compound: pipradrol
SMILES: C(O)(C1=CC=CC=C1)(C2=CC=CC=C2)C3(CCCCN3)[H]
Compound: isoxepac
SMILES: O=C1C2=C(OCC=3C1=CC=CC3)C=CC(=C2)CC(O)=O
Compound: trimethidinium
SMILES: C1CC2C[N+](CC1(C)C2(C)C)(CCC[N+](C)(C)C)C
Compound: propatylnitrate
SMILES: C(CO[N+]([O-])=O)(CO[N+]([O-])=O)(CO[N+](=O)[O-])CC
Compound: endralazine
SMILES: C(=O)(N1CC2=C(CC1)N=NC(=C2)NN)C3=CC=CC=C3
Compound: sulfasomizole
SMILES: S(NC1=CC(=NS1)C)(=O)(=O)C2=CC=C(C=C2)N
Compound: sulfamethylthiazole
SMILES: S(NC1=NC(=CS1)C)(=O)(=O)C2=CC=C(C=C2)N
Compound: moxastine
SMILES: C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=C2
Compound: dextrofemine
SMILES: C(C(NC(COC1=CC=CC=C1)C)C)C2=CC=CC=C2
Compound: pramiracetam
SMILES: C(C(NCCN(C(C)C)C(C)C)=O)N1C(=O)CCC1
Compound: epervudine
SMILES: O=C1N(C=C(C(N1)=O)C(C)C)[C@@H]2O[C@@H]([C@H](C2)O)CO
Compound: fenethazine
SMILES: CN(C)CCN1C2=CC=CC=C2SC3=C1C=CC=C3
Compound: mecloqualone
SMILES: CC1=NC2=C(C=CC=C2)C(=O)N1C3=CC=CC=C3Cl
Compound: pentrinitrol
SMILES: C(CO[N+]([O-])=O)(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO
Compound: acetaminosalol
SMILES: C(OC1=CC=C(C=C1)NC(C)=O)(=O)C2=C(O)C=CC=C2
Compound: carbubarb
SMILES: C(COC(N)=O)C1(CCCC)C(=O)NC(NC1=O)=O
Compound: ftivazide
SMILES: C(NN=CC1=CC(OC)=C(C=C1)O)(=O)C=2C=CN=CC2
Compound: carbutamide
SMILES: CCCCNC(=O)NS(=O)(=O)C1=CC=C(N)C=C1
Compound: desomorphine
SMILES: OC=1C2=C3[C@@]45[C@@](O2)(CCC[C@]4([C@@](CC3=CC1)(N(CC5)C)[H])[H])[H]
Compound: subathizone
SMILES: S(CC)(=O)(=O)C1=CC=C(C=C1)/C=N/NC(N)=S
Compound: nepinalone
SMILES: C1=CC=C2C(=C1)C(C(CC2)=O)(CCN3CCCCC3)C
Compound: delmopinol
SMILES: C(CCC(CCC)CCC)C1N(CCO)CCOC1
Compound: bupranolol
SMILES: O(CC(CNC(C)(C)C)O)C1=C(Cl)C=CC(=C1)C
Compound: muzolimine
SMILES: C(C)(N1C(=O)CC(=N1)N)C2=CC(Cl)=C(C=C2)Cl
Compound: zolimidine
SMILES: CS(=O)(=O)C1=CC=C(C=C1)C2=CN3C=CC=CC3=N2
Compound: perisoxal
SMILES: C(CN1CCCCC1)(O)C=2C=C(ON2)C3=CC=CC=C3
Compound: pilsicainide
SMILES: C=1(C(=CC=CC1C)C)NC(CC23CCCN3CCC2)=O
Compound: oxaflozane
SMILES: C(F)(F)(F)C=1C=C(C=CC1)C2CN(C(C)C)CCO2
Compound: stepronin
SMILES: C(SC(C(NCC(O)=O)=O)C)(=O)C1=CC=CS1
Compound: tryparsamide
SMILES: [As](=O)(O)(O)C1=CC=C(C=C1)NCC(N)=O
Compound: guaiacol carbonate
SMILES: O(C(OC1=C(OC)C=CC=C1)=O)C2=C(OC)C=CC=C2
Compound: ensulizole
SMILES: S(=O)(=O)(O)C1=CC2=C(C=C1)NC(=N2)C3=CC=CC=C3
Compound: tybamate
SMILES: C(COC(NCCCC)=O)(COC(N)=O)(CCC)C
Compound: iobenguane (123I)
SMILES: C(NC(=N)N)C1=CC([123I])=CC=C1
Compound: acetarsol
SMILES: N(C(C)=O)C1=CC([As](=O)(O)O)=CC=C1O
Compound: nifuroxazide
SMILES: C(=N/NC(=O)C1=CC=C(C=C1)O)\C=2OC(=CC2)[N+]([O-])=O
Compound: furalazine
SMILES: C(=C/C=1C=NC(=NN1)N)\C=2OC(=CC2)[N+](=O)[O-]
Compound: meturedepa
SMILES: P(NC(OCC)=O)(=O)(N1C(C1)(C)C)N2C(C2)(C)C
Compound: propipocaine
SMILES: C(CCN1CCCCC1)(=O)C2=CC=C(C=C2)OCCC
Compound: propiram
SMILES: N(C(CN1CCCCC1)C)(C(CC)=O)C2=CC=CC=N2