title
stringlengths 4
332
| isomeric_smiles
stringlengths 5
503
|
|---|---|
Phosphorus-32 | [32PH3] |
Selegiline | C[C@H](CC1=CC=CC=C1)N(C)CC#C |
N-Formyldemecolcine | CN(C=O)[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC |
Carbon-14 | [14CH4] |
Levamisole | C1CSC2=N[C@H](CN21)C3=CC=CC=C3 |
Norephedrine | C[C@H]([C@H](C1=CC=CC=C1)O)N |
Clemastine | C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C |
Estetrol | C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H]([C@H]([C@@H]2O)O)O)CCC4=C3C=CC(=C4)O |
Thiamphenicol | CS(=O)(=O)C1=CC=C(C=C1)[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O |
Pancuronium Bromide | CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-].[Br-] |
Cephalexin | CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O |
1-Methyladenosine | CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
1-[(2R,5R,6S,6aR)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol | C(C([C@@H]1[C@@H]([C@@H]2C(O1)O[C@@H](O2)C(Cl)(Cl)Cl)O)O)O |
Isosorbide Mononitrate | C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O |
Gestrinone | CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O |
Phorbol 12-myristate 13-acetate | CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C |
Levamisole Hydrochloride | C1CSC2=N[C@H](CN21)C3=CC=CC=C3.Cl |
Vitamin E Nicotinate | CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C3=CN=CC=C3)C |
Showdomycin | C1=C(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O |
Calusterone | C[C@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C |
(-)-beta-Selinene | CC(=C)[C@H]1CC[C@@]2(CCCC(=C)[C@H]2C1)C |
Hopantenic acid | CC(C)(CO)[C@H](C(=O)NCCCC(=O)O)O |
Danazol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5 |
Tomatine | C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1 |
Deslanoside | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O |
Amicetin | C[C@@H]1[C@H](CC[C@@H](O1)N2C=CC(=NC2=O)NC(=O)C3=CC=C(C=C3)NC(=O)[C@](C)(CO)N)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)N(C)C)O)O |
Metergoline | CN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 |
Lisuride | CCN(CC)C(=O)N[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C |
Cleocin (TN) | CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl |
Mecysteine | COC(=O)[C@H](CS)N |
Keracyanin | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-] |
cyanidin 3-O-rutinoside betaine | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O |
L-Lysine, N6-(2-amino-2-carboxyethyl)- | C(CCNCC(C(=O)O)N)C[C@@H](C(=O)O)N |
Streptozocin | CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O |
1-Deoxynojirimycin | C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O |
Geosmin | C[C@H]1CCC[C@@]2([C@@]1(CCCC2)O)C |
MgAdp | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(O)[O-])O)O)N.[Mg+2] |
Dextilidine | CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)C2=CC=CC=C2 |
17beta-Hydroxy-2alpha-(hydroxymethyl)-17-methyl-5alpha-androstan-3-one | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)CO)C |
Neohesperidin dihydrochalcone | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O |
Daunorubicin | C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O |
Calcium l-aspartate | C([C@@H](C(=O)[O-])N)C(=O)[O-].[Ca+2] |
Phendimetrazine | C[C@H]1[C@@H](OCCN1C)C2=CC=CC=C2 |
Cephapirin | CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O |
Fludarabine Phosphate | C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)F)N |
O-Phospho-L-tyrosine | C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)O |
Norglaucin | COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)OC)NCCC3=C1)OC |
Dexetimide | C1CN(CCC1[C@@]2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4 |
Spectinomycin Hydrochloride | C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O.O.O.O.O.O.Cl.Cl |
Bromocriptine Mesylate | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O.CS(=O)(=O)O |
Bromocriptine | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O |
Ergocristine | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C |
Triamcinolone | C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O |
Sucrose, diacetate hexaisobutyrate | CC(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(COC(=O)C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C |
Sucrose octaacetate | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
Fludrocortisone | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F |
Ursodiol | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C |
Pregnanolone | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C |
beta-Narcotine | CN1CCC2=CC3=C(C(=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 |
Laurotetanine | COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC |
3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, (2S,3R,4R)- | CC(=O)O[C@H]1[C@@H](CN[C@H]1CC2=CC=C(C=C2)OC)O |
Silibinin | COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O |
Estradiol mustard | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)CC6=CC=C(C=C6)N(CCCl)CCCl |
Doxorubicin | C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O |
Ritodrinium | C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O.Cl |
Dihydro-beta-erythroidine | CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4 |
Megalomicin A | CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O |
Bcamp | C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O |
L-Amoxicillin | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@H](C3=CC=C(C=C3)O)N)C(=O)O)C |
Vidarabine monohydrate | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N.O |
Dermatan sulfate | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O)O)O |
Clobetasol Propionate | CCC(=O)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)C(=O)CCl |
Androstane-3,17-diol | C[C@]12CCC(CC1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4O)C)O |
(7S,9S)-7-[(4-amino-5-hydroxy-6-methyl-2-oxanyl)oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione | CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O |
Levamfetamine | C[C@H](CC1=CC=CC=C1)N |
Glutamic Acid | C(CC(=O)O)[C@@H](C(=O)O)N |
Dexchlorpheniramine | CN(C)CC[C@@H](C1=CC=C(C=C1)Cl)C2=CC=CC=N2 |
Glucaric acid | [C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O |
Alovudine | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)F |
Ribostamycin | C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N |
Phosphoaminophosphonic acid-adenylate ester | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N |
Cefazolin | CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O |
4-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one | CC1([C@@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C |
Pivampicillin | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C |
7-Aminodesacetoxycephalosporanic acid | CC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O |
h_81_Zeranol | C[C@H]1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O |
ADP-D-ribose | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C(O4)O)O)O)O)O)N |
(+)-cis-Chrysanthemic acid | CC(=C[C@H]1[C@H](C1(C)C)C(=O)O)C |
(-)-trans-Chrysanthemic acid | CC(=C[C@H]1[C@@H](C1(C)C)C(=O)O)C |
Amoxicillin | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C |
Timolol | CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O |
Carfecillin | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)O)C |
Tramadol | CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O |
L-6-Hydroxydopa | C1=C(C(=CC(=C1O)O)O)C[C@@H](C(=O)O)N |
Nicergoline | CN1C[C@@H](C[C@]2([C@H]1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br |
Nigericin | C[C@H]1CC[C@@H](O[C@H]1[C@@H](C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)(C)[C@H]4CC[C@@](O4)(C)[C@H]5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC |
Enterobactin | C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O |
Carbidopa | C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)NN |
Prednimustine | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)O)CCC5=CC(=O)C=C[C@]35C)O |
Teniposidum | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)C8=CC=CS8)O)O |