title
stringlengths 4
332
| isomeric_smiles
stringlengths 5
503
|
|---|---|
L-Allothreonine | C[C@@H]([C@@H](C(=O)O)N)O |
(2R,6S)-2,6-diaminoheptanedioic acid | C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N |
L-Phenylglycine | C1=CC=C(C=C1)[C@@H](C(=O)O)N |
Aclacinomycin B1 | CC[C@]1(CC(C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@H]7[C@@H]([C@@H](O6)C)O[C@H]8[C@@H](O7)CC(=O)[C@@H](O8)C)N(C)C)O |
aldehydo-D-talose | C([C@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O |
26-Hydroxycholesterol | C[C@H](CCCC(C)CO)[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 |
Diosgenin | 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=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 |
O-acetyl-L-serine | CC(=O)OC[C@@H](C(=O)O)N |
Cholesteryl myristate | CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C |
5-Dehydro-D-fructose | C(C(=O)[C@H]([C@@H](C(=O)CO)O)O)O |
Isosteviol | C[C@]12CC[C@H]3[C@@]4(CCC[C@@]([C@H]4CC[C@@]3(C1)CC2=O)(C)C(=O)O)C |
Tigogenin | 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)C)C)OC1 |
Isobrucein B | CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O |
Bruceolide | CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)O)(OC5)C(=O)OC)O)O)C)O |
Podolide | CC(C)[C@@H]1[C@]23[C@H](O2)[C@@H]4[C@@H]5[C@@](C3=CC(=O)O1)(CC=C[C@@]5(C(=O)O4)C)C |
1-Methylpseudouridine | CN1C=C(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O |
O(6)-Ethyl-2'-deoxyguanosine | CCOC1=NC(=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O)N |
S-(2-Aminoethyl)-L-cysteine | C(CSC[C@@H](C(=O)O)N)N |
Amiclenomycin | C1=CC(C=CC1CC[C@@H](C(=O)O)N)N |
Sporidesmin | C[C@@]12C(=O)N3[C@@H]4[C@]([C@H]([C@]3(C(=O)N1C)SS2)O)(C5=CC(=C(C(=C5N4C)OC)OC)Cl)O |
Betulinaldehyde | 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 |
Emodin-8-glucoside | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
Skimmin | C1=CC(=CC2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
N-Acetylasparagine | CC(=O)N[C@@H](CC(=O)N)C(=O)O |
alpha-Glutamylaspartic acid | C(CC(=O)O)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N |
beta-Aspartylglycine | C([C@@H](C(=O)O)N)C(=O)NCC(=O)O |
Boc-Asp-OH | CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)O |
Ala-asp | C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N |
Zebularine | C1=CN(C(=O)N=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O |
Oglufanide | C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N |
Acetomycin | C[C@@H]1[C@@H](OC(=O)[C@]1(C)C(=O)C)OC(=O)C |
Ibogamine | CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45 |
N(6)-(dimethylallyl)adenosine 5'-monophosphate | CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C |
Thalmidine | CN1CCC2=CC3=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC |
Obaberine | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC |
Ribavirin monophosphate | C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N |
Karakin | C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])O)O |
Cibarian | C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])O)O)O |
Aeroplysinin I | COC1=C([C@@H]([C@@](C=C1Br)(CC#N)O)O)Br |
Loliolide | C[C@@]12C[C@H](CC(C1=CC(=O)O2)(C)C)O |
beta-Aspartyl methylamide | CNC(=O)C[C@@H](C(=O)O)N |
Arctiin | COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC |
Eremanthin | CC1=CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C |
Saframycin A | CC1=C(C(=O)C2=C(C1=O)C[C@H]3[C@H]4C5=C(C[C@H](N4C)[C@@H](N3[C@H]2CNC(=O)C(=O)C)C#N)C(=O)C(=C(C5=O)OC)C)OC |
TR-2 Mycotoxin | CC(C)(C[C@H]1C2=C([C@@H]([C@@]3(N1C(=O)[C@@H]4CCCN4C3=O)O)O)C5=C(N2)C=C(C=C5)OC)O |
Tuberostemonine | CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@@H]5[C@H]1OC(=O)[C@H]5C |
Histidylglycine | C1=C(NC=N1)C[C@@H](C(=O)NCC(=O)O)N |
Histidylalanine | C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N |
N-Acetyl-D-phenylalanine | CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)O |
H-Asp(OBzl)-OH | C1=CC=C(C=C1)COC(=O)C[C@@H](C(=O)O)N |
Tirucallol | C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C |
Dicentrine | CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)OC)OCO3 |
Corydaline | C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC |
Demissidine | C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C |
N6-Phenyladenosine | C1=CC=C(C=C1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O |
N4-Methylcytidine | CNC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O |
22-Oxocholesterol | C[C@@H]([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)C(=O)CCC(C)C |
Moxifloxacin Hydrochloride | COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.Cl |
3'-Uridylic acid | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O |
2'-Cytidylic acid | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O |
Vomicine | CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=C3C=CC=C6O)C1 |
Pilocarpidine | CC[C@H]1[C@H](COC1=O)CC2=CN=CN2 |
Uridine 2'-phosphate | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O |
Lobeline | CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O |
Pisatin | COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O |
Cycloeucalenol | C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CCC(=C)C(C)C)C |
Eburnamine | CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4[C@@H](C2)O |
Funtumine | 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)N)C)C |
Phillyrin | COC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)OC |
Cyclolaudenol | C[C@H](CC[C@H](C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C |
Cinchonidine | C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O |
Sesamolin | C1[C@H]2[C@H](CO[C@@H]2OC3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6 |
Galgravin | C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C |
Erythrodiol | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O |
Zymostenol | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C |
Tetrahydrodeoxycorticosterone | C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O |
3alpha,17alpha-Dihydroxy-5beta-pregnan-20-one | CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O |
3alpha,6alpha-Dihydroxy-5beta-pregnan-20-one | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C |
11beta-Hydroxyprogesterone | CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C |
Allotetrahydrocorticosterone | C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O)O |
Homopterocarpin | COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)OC |
Methyl alpha-D-mannopyranoside | CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
Helicin | C1=CC=C(C(=C1)C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
Camphoric Acid, (+)- | C[C@]1(CC[C@@H](C1(C)C)C(=O)O)C(=O)O |
Quillaic acid | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)O |
2',3'-Cyclic AMP | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O)N |
Pregnane-3alpha,17alpha-diol-11,20-dione | CC(=O)[C@]1(CC[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)O |
Apocholic acid | C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C[C@@H](CC[C@@]4([C@H]3C[C@@H]([C@]12C)O)C)O |
11beta-Hydroxyetiocholanolone | C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC4=O)C)O)O |
11-Ketoetiocholanolone | C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C)O |
Pregn-5-ene-3beta,20beta-diol | C[C@H]([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)O |
Nandrolone cyclohexylpropionate | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCCC4)CCC5=CC(=O)CC[C@H]35 |
Hecogenin acetate | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)OC(=O)C)C)C)C)OC1 |
3-Methoxyestra-2,5(10)-dien-17beta-ol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3CC=C(C4)OC |
16-Dehydroprogesterone | CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C |
16alpha,17alpha-Epoxyprogesterone | CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C |
Pregnanetriol | C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O |
L-Cysteine, S-propyl- | CCCSC[C@@H](C(=O)O)N |
beta-CITRONELLOL, (R)- | C[C@H](CCC=C(C)C)CCO |
Estra-1,3,5(10),16-tetraen-3-ol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCC4=C3C=CC(=C4)O |
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