title
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| isomeric_smiles
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|---|---|
Cyclacillin | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3(CCCCC3)N)C(=O)O)C |
Megestrol | CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C |
Menthoglycol | C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)(C)O |
Estradiol undecylate | CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C |
Cephaloglycin | CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O |
Ecdysone | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CCC(C)(C)O)O |
(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal | C[C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O |
UDP-xylose | C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O |
Cyclic cmp | C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O |
Neoisomenthol | C[C@@H]1CC[C@@H]([C@@H](C1)O)C(C)C |
Cetadiol | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2)O)CC=C4[C@@]3(CC[C@@H](C4)O)C |
D-fucopyranose | C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O |
Tranylcypromine | C1[C@H]([C@@H]1N)C2=CC=CC=C2 |
Streptomycin Sulfate | C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O.C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O |
Streptomycin | C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O |
6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one | CN1CCC2=CC3=C(C(=C2[C@@H]1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 |
Mitomycin A | CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)OC |
Mitomycin B | CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@H]2COC(=O)N)O)N4C)OC |
2',3'-Dideoxyadenosine | C1C[C@@H](O[C@@H]1CO)N2C=NC3=C(N=CN=C32)N |
Uridine triacetate | CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C |
Cladribine | C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)Cl)N)CO)O |
Kinetin riboside | C1=COC(=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O |
Vitamin e succinate | CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)CCC(=O)O)C |
Beclomethasone | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)Cl)C |
Tabersonine | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC |
Adenosine Phosphate Disodium | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N.[Na+].[Na+] |
(-)-cis-Chrysanthemic acid | CC(=C[C@@H]1[C@@H](C1(C)C)C(=O)O)C |
Carbenicillin | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C |
Carbenicillin Disodium | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+] |
Ochratoxin B | C[C@@H]1CC2=C(C(=C(C=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)C(=O)O1 |
Ochratoxin C | CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC(=C3C[C@H](OC(=O)C3=C2O)C)Cl |
Dehydroemetine | CCC1=C(C[C@H]2C3=CC(=C(C=C3CCN2C1)OC)OC)C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC |
Estradiol enanthate | CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C |
Dexpropranolol | CC(C)NC[C@H](COC1=CC=CC2=CC=CC=C21)O |
(S)-Canadine | COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC |
Metocurine | C[N+]1(CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C |
L-Norleucine | CCCC[C@@H](C(=O)O)N |
Flucloxacillin | CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O |
Prenisteine | CC(=CCSC[C@@H](C(=O)O)N)C |
Thalicarpine | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC |
Androst-4-ene-3,11-dione, 17-hydroxy-17-methyl-, (17beta)- | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@]4(C)O)C |
Beclomethasone Dipropionate | CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC |
Vidarabine | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N |
Diadenosine tetraphosphate | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N |
Cefalonium | C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N |
(6R,7R)-3-[(4-carbamoyl-1-pyridin-1-iumyl)methyl]-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)O)C[N+]4=CC=C(C=C4)C(=O)N |
Betamethasone Dipropionate | CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)OC(=O)CC |
Triamcinolone Hexacetonide | C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COC(=O)CC(C)(C)C)CCC5=CC(=O)C=C[C@@]53C)F)O |
Laurolitsine | COC1=C(C=C2C[C@H]3C4=C(C2=C1)C(=C(C=C4CCN3)O)OC)O |
Mexicanin E | C[C@@H]1C[C@@H]2[C@H](C[C@@H]3[C@H]1C=CC3=O)C(=C)C(=O)O2 |
(1R,4R)-Dihydrocarvone | C[C@@H]1CC[C@H](CC1=O)C(=C)C |
L-xylulose | C([C@@H]([C@H](C(=O)CO)O)O)O |
Levomethadone | CCC(=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 |
Acolongifloroside potassium | CC1[C@@H](C(C([C@H](O1)O[C@H]2C[C@H]([C@@]3(C4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)CO)O)O)O)O |
N-methyl-D-aspartic acid | CN[C@H](CC(=O)O)C(=O)O |
Spiroxasone | CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCCO5)C |
Helenalin | C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2 |
Hydroxystreptomycin | CN[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@H]([C@@]2(C=O)O)CO)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H]([C@H]3O)O)N=C(N)N)O)N=C(N)N)CO)O)O |
trans-1,2-Dimethylcyclohexane | C[C@@H]1CCCC[C@H]1C |
D-glutamic acid | C(CC(=O)O)[C@H](C(=O)O)N |
(-)-Caaverine | COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)O |
L-Cysteine hydrochloride monohydrate | C([C@@H](C(=O)O)N)S.O.Cl |
Melevodopa | COC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N |
Ampicillin trihydrate | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C.O.O.O |
Uridine-diphosphate-n-acetylgalactosamine | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O |
Gloriosine | COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC=O |
Zalcitabine | C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N |
N-ACETYL-beta-D-GLUCOSAMINE | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O |
D-Galactosamine | C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)N)O)O)O |
Metocurine Iodide | C[N+]1(CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C.[I-].[I-] |
beta-D-Fructopyranose | C1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O |
Camptothecin | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O |
Riboprine | CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C |
S-Methyl-L-cysteine | CSC[C@@H](C(=O)O)N |
Deuterium | [2H][2H] |
Deuterium Oxide | [2H]O[2H] |
(13S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol | C[C@]12CCC3C(C1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O |
(E)-1,3-Dichloropropene | C(/C=C/Cl)Cl |
Alfadolone acetate | CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C |
Tritium | [3H][3H] |
Armentomycin | C([C@@H](C(=O)O)N)C(Cl)Cl |
Trenbolone | C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O |
Ancitabine hydrochloride | C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N.Cl |
Ancitabine | C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N |
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate | CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)[O-])C |
Hemocuron (TN) | CCOC1[C@@H]([C@H]([C@H](O1)C(COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O |
Stanozolol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C |
L-Rhamnose | C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O |
Coformycin | C1[C@H](C2=C(NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O |
alpha-Dehydrobiotin | C1[C@H]2[C@@H]([C@@H](S1)CCC=CC(=O)O)NC(=O)N2 |
Nicofuranose | C1=CC(=CN=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@](O2)(COC(=O)C3=CN=CC=C3)O)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5 |
Glucoheptonic acid | C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O)O |
L-Ethionine | CCSCC[C@@H](C(=O)O)N |
[(9S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-10-enoate | CC12CC[C@H]3C([C@@H]1CC[C@@H]2OC(=O)CCCCCCCCC=C)CCC4=CC(=O)C=CC34C |
(1S,2R)-2-phenylcyclopropanamine | C1[C@@H]([C@H]1N)C2=CC=CC=C2 |
Hydrocortisone Butyrate | CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO |
Nodakenetin | CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O |
Menthone | C[C@@H]1CC[C@H](C(=O)C1)C(C)C |
Technetium Tc-99m | [99Tc] |
7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopent-3-enyl]heptanoic acid | CCCCC[C@@H](C=C[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O |