title
stringlengths 4
332
| isomeric_smiles
stringlengths 5
503
|
|---|---|
(2xi)-D-gluco-heptonic acid | C([C@H]([C@H]([C@@H]([C@H](C(C(=O)O)O)O)O)O)O)O |
Dehydroabietylamine | CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CN)C |
Ammonium glycyrrhizate | C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.N |
Netilmicin Sulfate | CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N.CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O |
1,3-Pentadiene | C/C=C/C=C |
Cathinone | C[C@@H](C(=O)C1=CC=CC=C1)N |
Degranol | C(CCl)NC[C@H]([C@H]([C@@H]([C@@H](CNCCCl)O)O)O)O.Cl.Cl |
2-Butene | C/C=C/C |
Radon-220 | [220Rn] |
Daunorubicin Hydrochloride | 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.Cl |
S-Bioallethrin | CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)CC=C |
cis-7,8-Epoxy-2-methyloctadecane | CCCCCCCCCC[C@@H]1[C@@H](O1)CCCCC(C)C |
Octyl beta-D-glucopyranoside | CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
Azidamfenicol | C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)CN=[N+]=[N-])O)[N+](=O)[O-] |
Calcium Gluceptate | C([C@H]([C@H]([C@@H]([C@H](C(C(=O)[O-])O)O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(C(=O)[O-])O)O)O)O)O)O.[Ca+2] |
Paroxetine hydrochloride | C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.Cl |
Amoxicillin Trihydrate | 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.O.O.O |
Cisatracurium Besylate | C[N@@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-] |
Cisatracurium | C[N@@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C |
Diltiazem Hydrochloride | CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl |
Cephalexin monohydrate | CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O.O |
(+)-Norgestrel | CC[C@@]12CC[C@@H]3[C@@H]([C@H]1CC[C@@]2(C#C)O)CCC4=CC(=O)CC[C@@H]34 |
Timolol hemihydrate | CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.O |
Phenylpropanolamine Hydrochloride | C[C@@H]([C@@H](C1=CC=CC=C1)O)N.Cl |
Fosinoprilat | C1CCC(CC1)[C@@H]2C[C@H](N(C2)C(=O)CP(=O)(CCCCC3=CC=CC=C3)O)C(=O)O |
Trovafloxacin | C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F |
Trovafloxacin mesylate | CS(=O)(=O)O.C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F |
Triamcinolone benetonide | CC(CNC(=O)C1=CC=CC=C1)C(=O)OCC(=O)[C@@]23[C@@H](C[C@@H]4[C@@]2(C[C@@H]([C@]5([C@H]4CCC6=CC(=O)C=C[C@@]65C)F)O)C)OC(O3)(C)C |
Lorazepam glucuronide | C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)Cl |
Sertraline Hydrochloride | CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl |
Tramadol Hydrochloride | CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O.Cl |
Methylprednisolone aceponate | CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)C=C[C@]34C)C)O)C)C(=O)COC(=O)C |
Dexamethasone phenylpropionate | 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)COC(=O)CCC5=CC=CC=C5)O)C)O)F)C |
Dexamethasone palmitate | CCCCCCCCCCCCCCCC(=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)O |
Dexamethasone valerate | CCCCC(=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)CO |
Dexamethasone 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 |
beta-Dichroine | C1C[C@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O |
Efavirenz | C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F |
Nelfinavir Mesylate | CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O.CS(=O)(=O)O |
Nelfinavir | CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O |
(1S)-4-Methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene | CN1CC[C@@]23CCCCC2C1CC4=C3C=C(C=C4)OC |
Methionine methyl ester | COC(=O)[C@H](CCSC)N |
beta-D-glucopyranose | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O |
Norhyoscyamine | C1CC2CC(CC1N2)OC(=O)[C@H](CO)C3=CC=CC=C3 |
Mevastatin | CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O |
Simvastatin acid | CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)C |
Lovastatin acid | CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)C |
Spectinomycin dihydrochloride | 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.Cl.Cl |
Alitame | C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N |
Cilazaprilat | C1C[C@@H](C(=O)N2[C@@H](CCCN2C1)C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O |
(1R,2S)-2-(dimethylamino)-1-phenylpropan-1-ol | C[C@@H]([C@@H](C1=CC=CC=C1)O)N(C)C |
Terlakiren | CC(C)OC(=O)[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CSC)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)N3CCOCC3)O |
Ursolic Acid | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O |
Methyl alpha-D-glucopyranoside | CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
Xanthosine | C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O |
1,5-Anhydro-D-glucitol | C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
Thymidine-5'-triphosphate | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
3-Methyl-L-histidine | CN1C=NC=C1C[C@@H](C(=O)O)N |
18,21-Dihydroxypregn-4-ene-3,20-dione | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)CO |
Betulinic Acid | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O |
Calanolide A | CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@@H]([C@H](O4)C)C)O |
Platanic acid | CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O |
Arctigenin | COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)OC |
Baicalin | C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O |
L-Prolinamide, N2-((phenylmethoxy)carbonyl)-L-asparaginyl-(2S,3S)-2-hydroxy-4-phenyl-3-aminobutanoyl-N-(1,1-dimethylethyl)- | CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O |
Amprenavir | CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N |
beta-Lysylmethanediamine | C(C[C@H](CC(=O)NCN)N)CN |
Oseltamivir | CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC |
Artemisin | C[C@H]1[C@@H]2[C@H](C[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C)O |
O-Methylpsychotrine | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NCCC5=CC(=C(C=C54)OC)OC)OC)OC |
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid | C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O |
Medicagenic acid | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C |
Spongothymidine | CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O |
5-Iodo-2'-deoxycytidine | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)I)CO)O |
2',3'-Dideoxythymidine triphosphate | CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O |
Epicatechin-3-gallate | C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
2'-Deoxyuridine 5'-monophosphate | C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Epigallocatechin Gallate | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
N-Acetyl-L-aspartic acid | CC(=O)N[C@@H](CC(=O)O)C(=O)O |
Dinitrophenyl-lysine | C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCC[C@@H](C(=O)O)N |
Deoxyuridine triphosphate | C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
L-Homocitrulline | C(CCNC(=O)N)C[C@@H](C(=O)O)N |
Cholesterol sulfate | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C |
Phenyl beta-D-glucopyranoside | C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
Cholesterol hemisuccinate | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C |
Gallocatechin | C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O |
Crotonoside | C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N |
Psicofuranine | C1=NC(=C2C(=N1)N(C=N2)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)CO)N |
2'-Deoxycytidine-5'-triphosphate | C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
25-Hydroxycholesterol | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
1-Methylinosine | CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
Norvaline | CCC[C@@H](C(=O)O)N |
Methyl L-leucinate | CC(C)C[C@@H](C(=O)OC)N |
AICA ribonucleotide | C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N |
4-Nitrophenyl-beta-D-galactopyranoside | C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O |
3-Nitro-L-tyrosine | C1=CC(=C(C=C1C[C@@H](C(=O)O)N)[N+](=O)[O-])O |
Carnosic acid | CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)O |
Mannose-6-phosphate | C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O |
2'-Deoxynebularine | C1[C@@H]([C@H](O[C@H]1N2C=NC3=CN=CN=C32)CO)O |
N-((2S,3R,4S,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl)acetamide | CC(=O)N[C@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O |