title
stringlengths 5
196
| isomeric_smiles
stringlengths 44
100
| labels
int64 0
1
|
|---|---|---|
(S)-Scoulerine | C[C@H](CCCC(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 | 0 |
Erythrodiol | CC1=C[C@@H]2[C@]([C@@H](C1)O)(C3([C@@H](C[C@H](C34CO4)O2)O)C)C | 0 |
Zymostenol | CCN1CCN(C(=O)C1=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@]2([C@@H]3N(C2=O)C(=C(CS3)CSC4=NN=NN4C)C(=O)O)OC | 0 |
Stenbolone | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@]([C@@H]2O)(C)O)CCC4=C3CC=C(C4)OC | 0 |
Cyhalofop-butyl | C1[C@H]2[C@@H]([C@@H](S1=O)CCCCC(=O)O)NC(=O)N2 | 0 |
Tuliposide B | CC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O)O | 0 |
Cardiospermin | C1=NC(=C2C(=N1)N(C=N2)C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N | 0 |
Methyl beta-D-galactopyranoside | C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O | 0 |
3-Deoxyleucocyanidin | C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O | 0 |
17-Methyl-5alpha-androstane-11beta,17beta-diol | COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O | 0 |
6alpha-Fluorohydrocortisone 21-acetate | C[C@]12[C@@H](CC(=O)C3=COC(=C31)C(=O)C4=C2C=CC5=C4CCC5=O)O | 0 |
Narciclasine | C[C@@H]1CCC[C@@H](N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C | 0 |
Matricin | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O | 0 |
11alpha-Hydroxyprogesterone | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](CC4=CC(=O)CC[C@]34C)O | 0 |
Allotetrahydrocortisol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=CC(=O)CC[C@]34C)O | 0 |
Uncarine A | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@H](C4=CC(=O)CC[C@]34C)O | 0 |
LL-Z 1271alpha | 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 | 0 |
Clobetasone | C1CN2CC3=C(C[C@H]2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6 | 0 |
Cetocycline | C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CNCC(=O)O | 0 |
Fumitremorgin B | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)C=O)O)C | 0 |
2-Deoxystreptamine phospahte | CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O | 0 |
deaminohydroxyblasticidin S | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C | 0 |
Matairesinol | CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C4[C@H](CC[C@](C4=CC(=C23)N1C)(C)C=C)C(C)(C)C)COC | 0 |
Rugulovasine B | C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O | 0 |
9-Aminocamptothecin | C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O | 0 |
3-(Allyloxy)estra-1,3,5(10)-triene-16alpha,17beta-diol | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(C[C@]4([C@H]3CCC4=O)C)O | 0 |
(1R,2R,9R,12R)-12-Prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O | 0 |
Deoxyloganin | C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)(O)O)O)O)O)O | 0 |
Vernomenin | C1[C@@H]([C@H]2C3=C4[C@@H]([C@H](CC(=O)C4=C(C=C3)O)O)C5=C2C(=C(C=C5)O)C1=O)O | 0 |
Narcissidine | CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@]4([C@@H]3[C@H](C(C4)(C)C)O)O)C=O)O)C)O)O | 0 |
Dioncophyllinol B | CN1CC[C@]2([C@@H]1C[C@@H](CC2)O)C3=CC(=C(C=C3)OC)OC | 0 |
Styraxin | COC1=CC2=C(C=C1)[C@@H]3CC[C@H](CN3CC2)C(=O)O | 0 |
1-(5'-Phospho-beta-d-ribofuranosyl)barbituric acid | C[C@H](CSC(=O)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O | 0 |
Napelline | 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)O)O)O)O)O)O)O)O | 0 |
N-Acetyl-aspartyl-glutamate | C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@H](C(=O)O)N | 0 |
Paroxetine hydrochloride | C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OP(=O)(O)O)O)O)O | 0 |
2,3,4-Trioxycyclopentanone | C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)O | 0 |
Dubiusine | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C=C)O)CCC4=C3CCC(=O)C4 | 0 |
Kanosamine 6-phosphate | C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4 | 0 |
(3S,4aS,11bS,12R)-3-methoxy-4,4a-dihydro-3H,6H-11b,5-ethano[1,3]dioxolo[4,5-j]phenanthridine-6,12-diol | CCCO[C@@H]1[C@H](C(O[C@@H]1[C@@H](COCC2=CC=C(C=C2)Cl)OCC3=CC=C(C=C3)Cl)OCC)O | 0 |
(-)-8-Demethylmaritidine | CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)S(=O)(=O)O | 0 |
(1S,2R,4S,5R,6R,9S,10R,17R)-5,10-Dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione | CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)CC)C | 0 |
3-(Glutathion-S-yl)acetaminophen | C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | 0 |
(3As,3br,4s,5as,6s,8as,8bs)-6-acetyl-3b-fluoro-4-hydroxy-3a,5a-dimethyl-3a,3b,4,5,5a,6,7,8,8a,8b,9,10-dodecahydrodicyclopenta[a,f]naphthalen-2(3h)-one | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C | 0 |
1,2-Diheptanoyl-sn-glycero-3-phosphocholine | CC(=O)OC[C@H]([C@H]([C@H]1[C@@H]([C@H](CC(O1)(C(=O)O)O)O)N)O)O | 0 |
O-(chloroacetylcarbamoyl)fumagillol | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC | 0 |
(+)-Plicamine | C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl | 0 |
(1S,13S,15S)-5,7-Dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-15,18-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)C(=O)CCC(C)C | 0 |
Obliquine | COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.Cl | 0 |
3,4-Didehydroretinoic acid | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O | 0 |
7-Hydroxystaurosporine | CC(=O)OCC(=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 | 0 |
(1R,6S,13R)-16,17-Dimethoxy-6-propan-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one | C[C@]1(CC[C@@H]2C(=C1)C(=O)C[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)C=C | 0 |
17beta-Hydroxy-17-methyl-5alpha-androst-9(11)-en-3-one | CN1C=NC=C1C[C@H]2COC(=O)[C@H]2[C@H](C3=CC=CC=C3)O | 0 |
3-Hydroxymugineic acid | CC1=CC2=C(C(=C1CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C(=O)C(C2)(C)C | 0 |
Erythrostominone | C[C@H](CCCC(C)C(=O)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 | 0 |
Salicylic acid glucoside | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C | 0 |
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate | COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC | 0 |
3-Deoxyestrone | CC[C@]1(CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)C)O | 0 |
cis-3,4-Leucopelargonidin | C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(=O)[C@@H]4O)C)O | 0 |
Mniopetal E | CN1C=C(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O | 0 |
Lonafarnib | CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=O)C | 0 |
6-Aza uridine 5'-monophosphate | C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)O)(C)C(=O)O | 0 |
Noracymethadol, (-)- | C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)C[C@@H]1O)C | 0 |
Tandospirone | CC(=O)O[C@H]1CCC2=C3CC[C@]4([C@H]([C@@H]3C[C@H]([C@@]2(C1)C)Cl)CCC4=O)C | 0 |
Boc-Asn-ONp | COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C[C@@H](O[C@@H]5OC4=C1)O | 0 |
Strychnofoline | C([C@H]([C@H]([C@@H]([C@H](C=O)[18F])O)O)O)O | 0 |
Spathulenol | C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C[C@]34[C@H](O3)[C@@H](C(=CC4=O)CO)O)(C)C | 0 |
(2r)-3-(Hexadecyloxy)-2-methoxypropyl 2-(trimethylammonio)ethyl phosphate | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@]34O | 0 |
Yohimbine | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C | 0 |
2-Chloroadenosine | COC1=CC=CC2=C1C(=O)C3=C(C2=O)C4=C(C=C(C=C4O)CO)[C@H]([C@@H]3O)O | 0 |
Phenyl[1-(n-succinylamino)pentyl]phosphonate | CC(C)C[C@@H](NC(=O)[C@H](CC1=CC=C(C=C1)O)NCC2=CC=CC=C2)NO | 0 |
2-[[(4R)-4-[(3R,5S,7S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid | C[C@@]12CCC[C@]34[C@@H]1[C@]5(C[C@]67[C@H]3C(=O)[C@H](CC6C4N5C2)C(=C)C7)O | 0 |
formycin A | CCCCCCCC[C@@]1(C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1O)C)C=CC(=C4)OC)O | 0 |
Cafestol | CCOC(=O)[C@@H]1CC[C@H]2C3=C(CCN2C1)C=C(C=C3)OC | 0 |
Supinine | CCOC(=O)[C@H]1CC[C@H]2C3=C(CCN2C1)C=C(C=C3)OC | 0 |
Erysotrine | CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O | 0 |
Pregnane-3alpha,17alpha-diol-11,20-dione | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(C[C@]4([C@H]3CCC4C(=O)CO)C)O | 0 |
Ketoconazole | CC(=CCC(CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O)C(=C)C)C | 0 |
(3S)-3-amino-N-[(5R)-2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide | C=CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O | 0 |
Glucogallin | CC(=O)O[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 | 0 |
4,4-Difluoropregn-5-ene-3,20-dione | CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C(C)(C)OC3=CC=C(C=C3)Cl)C | 0 |
D-Homo-17a-oxa-5alpha-androstan-3beta-ol acetate | CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=C(N4[C@](C2)(C(=O)OC)O)C=C(C=C5)Br | 0 |
Thymidylyl-(3'-5')-deoxycytidine | C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4([C@H](CO)O)O)C)O)O | 0 |
Erysodine | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=CC4)C)C | 0 |
[(1R)-1,2-Diphenylethyl]-dimethylazanium;chloride | C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)C2=O)CCC4=C3C=CC(=C4)O | 0 |
[(2S,4R,5R,6R,7R,11R,14S,16S)-14,16-Dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate | CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O.O.Cl | 0 |
Alpha-Tocopherol | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O | 0 |
(10)-Gingerol | C[C@@H]1C=C([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)OC | 0 |
22R-hydroxycholesterol | CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@](C[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)(CCl)O)C | 0 |
Aspyrone | CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3CCC(=O)C4)C | 0 |
Desacetoxymatricarin | CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C | 0 |
Quinidine | CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)[C@@H](C[C@]34C)F)C | 0 |
Pheneticillin | C1=CC(=CC=C1C[C@@H](C(=O)NCC(=O)NCC(=O)O)N)O | 0 |
gamma-Glutamyltyrosine | C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O | 0 |
Cycloeucalenol | C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)(C)C(=O)O | 0 |
Eburnamine | 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)OC(=O)C)C)C | 0 |
Tetrahydrodeoxycorticosterone | CC[C@]12CCCN3[C@H]1[C@@]4(CC3)[C@@H](CC2)N(C5=C4C=CC=C5OC)C(=O)C | 0 |
3alpha,17alpha-Dihydroxy-5beta-pregnan-20-one | CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C(=CC(=O)C4)C)C)C | 0 |
3alpha,6alpha-Dihydroxy-5beta-pregnan-20-one | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@]4(C)O)C | 0 |
11beta-Hydroxyprogesterone | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COP(=O)(O)O)O)C)O | 0 |
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