MonarchInit/C3PO huggingface dataset:
Compound: 1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine(1-)
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC([O-])=O
Compound: chelerythrine
SMILES: COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC
Compound: trisodium guanosine 5'-[beta,gamma-imido]triphosphate
SMILES: [H+].[Na+].[Na+].[Na+].Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)NP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: N(5)-phenyl-L-glutamine zwitterion
SMILES: [NH3+][C@@H](CCC(=O)Nc1ccccc1)C([O-])=O
Compound: 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA(4-)
SMILES: COc1cc(C)c2ccc(O)c(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])([O-])=O)n3cnc4c(N)ncnc34)c2c1
Compound: 2-deoxy-alpha-L-fucosylaclacinomycin S zwitterion
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
Compound: 1-palmityl-2-acetyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(C)=O
Compound: 1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[NH3+])OC(C)=O
Compound: (R)-benproperine
SMILES: C[C@H](COc1ccccc1Cc1ccccc1)N1CCCCC1
Compound: (S)-benproperine
SMILES: C[C@@H](COc1ccccc1Cc1ccccc1)N1CCCCC1
Compound: 1-hexadecyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[NH3+]
Compound: (R)-benproperine(1+)
SMILES: C[C@H](COc1ccccc1Cc1ccccc1)[NH+]1CCCCC1
Compound: (S)-benproperine(1+)
SMILES: C[C@@H](COc1ccccc1Cc1ccccc1)[NH+]1CCCCC1
Compound: (R)-benproperine trihydrogen phosphate
SMILES: OP(O)(O)=O.C[C@H](COc1ccccc1Cc1ccccc1)N1CCCCC1
Compound: (S)-benproperine trihydrogen phosphate
SMILES: OP(O)(O)=O.C[C@@H](COc1ccccc1Cc1ccccc1)N1CCCCC1
Compound: 5-(2-oxoethylideneamino)-6-D-ribitylaminouracil
SMILES: OC[C@@H](O)[C@@H](O)[C@@H](O)CNc1[nH]c(=O)[nH]c(=O)c1\N=C\C=O
Compound: 5-(2-oxopropylideneamino)-6-D-ribitylaminouracil
SMILES: CC(=O)\C=N\c1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O
Compound: trans-benzylideneacetone
SMILES: CC(=O)\C=C\c1ccccc1
Compound: cis-benzylideneacetone
SMILES: CC(=O)\C=C/c1ccccc1
Compound: 1-oleyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCC\C=C/CCCCCCCCOC[C@@H](O)COP([O-])([O-])=O
Compound: ethyl (2S)-hydroxy(phenyl)acetate
SMILES: CCOC(=O)[C@@H](O)c1ccccc1
Compound: ethyl (2R)-hydroxy(phenyl)acetate
SMILES: CCOC(=O)[C@H](O)c1ccccc1
Compound: guanosine 5'-[beta,gamma-imido]triphosphate
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)NP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: guanosine 5'-[beta,gamma-imido]triphosphate(4-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)NP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: henicosan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCO
Compound: tricosan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCO
Compound: cis-anethole
SMILES: COc1ccc(\C=C/C)cc1
Compound: LRRK2-IN-1
SMILES: COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)C(=O)N1CCC(CC1)N1CCN(C)CC1
Compound: CZC-25146
SMILES: COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1)N1CCOCC1
Compound: {2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol
SMILES: CC(C)NCC1CCc2cc(CO)c(cc2N1)[N+]([O-])=O
Compound: (R)-oxamniquine
SMILES: CC(C)NC[C@H]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O
Compound: (S)-oxamniquine
SMILES: CC(C)NC[C@@H]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O
Compound: icariin
SMILES: COc1ccc(cc1)-c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: (R)-11-hydroxylaurate(1-)
SMILES: C[C@@H](O)CCCCCCCCCC([O-])=O
Compound: 18-hydroxyoleate
SMILES: OCCCCCCCC\C=C/CCCCCCCC([O-])=O
Compound: albiglutide
SMILES: [H]N[C@@H](CC1=CNC=N1)C(NCC(N[C@@H](CCC(O)=O)C(NCC(N[C@@H]([C@@H](C)O)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H]([C@@H](C)O)C(N[C@@H](CO)C(N[C@@H](CC(O)=O)C(N[C@@H](C(C)C)C(N[C@@H](CO)C(N[C@@H](CO)C(N[C@@H](CC3=CC=C(O)C=C3)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(O)=O)C(NCC(N[C@@H](CCC(N)=O)C(N[C@@H](C)C(N[C@@H](C)C(N[C@@H](CCCCN)C(N[C@@H](CCC(O)=O)C(N[C@@H](CC4=CC=CC=C4)C(N[C@@H]([C@H](CC)C)C(N[C@@H](C)C(N[C@@H](CC5=CNC6=C5C=CC=C6)C(N[C@@H](CC(C)C)C(N[C@@H](C(C)C)C(N[C@@H](CCCCN)C(NCC(N[C@@H](CCCNC(N)=N)C(O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O
Compound: pentacosan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCO
Compound: ceritinib
SMILES: N=1C(=NC(=C(C1)Cl)NC=2C(=CC=CC2)S(C(C)C)(=O)=O)NC=3C=C(C(=CC3OC(C)C)C4CCNCC4)C
Compound: 5'-AAAAATCCTTTTTGGATTAAA-3'
SMILES: Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Compound: hexacosanal
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC=O
Compound: S-methyl-5-thio-D-ribofuranose
SMILES: CSC[C@H]1OC(O)[C@H](O)[C@@H]1O
Compound: octacosanal
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O
Compound: cis-9-nonadecenoic acid
SMILES: CCCCCCCCC\C=C/CCCCCCCC(O)=O
Compound: cis-8-heptadecenoic acid
SMILES: CCCCCCCC\C=C/CCCCCCC(O)=O
Compound: pentacos-1-ene
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC=C
Compound: oxmetidine
SMILES: Cc1[nH]cnc1CSCCNc1nc(=O)c(Cc2ccc3OCOc3c2)c[nH]1
Compound: nonacos-1-ene
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC=C
Compound: beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-stearoylsphingosine
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: ganglioside GM2 (18:0) (1-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-stearoylsphingosine
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: oxolucidine B
SMILES: [H][C@]1(CC[C@]2(O)[C@H]3CN(C)[C@H]4C[C@H](C)C[C@@]([H])(CC2=N1)[C@@]4([H])C3)C[C@@]1([H])C[C@H](C)C[C@@]2([H])N(CCC[C@@]12[H])C(C)=O
Compound: diallyl trisulfide
SMILES: C=CCSSSCC=C
Compound: mastoparan
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(N)=O
Compound: (S)-2-aminopropan-1-ol
SMILES: C[C@H](N)CO
Compound: mastoparan-AF
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Compound: N-cyclohexyl-4-(imidazo[1,2-a]pyridin-3-yl)-N-methylpyrimidin-2-amine
SMILES: CN(C1CCCCC1)c1nccc(n1)-c1cnc2ccccn12
Compound: mastoparan-A
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O
Compound: Oxotremorine
SMILES: O=C1CCCN1CC#CCN1CCCC1
Compound: dorsomorphin
SMILES: C(CN1CCCCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccncc1
Compound: mastoparan-B
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
Compound: 1-decanoyl-sn-glycero-3-phosphate
SMILES: C(CCCCCC)CCC(=O)OC[C@H](COP(O)(=O)O)O
Compound: mastoparan-D
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
Compound: mastoparan-M
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
Compound: mastoparan-V
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
Compound: oxycodone
SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Compound: 3,7-bis(dimethylamino)phenothiazine
SMILES: CN(C)C1=CC2Sc3cc(ccc3N=C2C=C1)N(C)C
Compound: oxyacanthine
SMILES: [H][C@@]12Cc3ccc(O)c(Oc4ccc(C[C@]5([H])N(C)CCc6cc(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)cc4)c3
Compound: tafamidis
SMILES: OC(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1
Compound: zofenopril
SMILES: C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1
Compound: oxyayanin A
SMILES: COc1cc(O)c2c(c1)oc(-c1cc(O)c(OC)cc1O)c(OC)c2=O
Compound: apremilast
SMILES: CCOc1cc(ccc1OC)[C@@H](CS(C)(=O)=O)N1C(=O)c2cccc(NC(C)=O)c2C1=O
Compound: 1-hexadecyl-2-amino-2-deoxy-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCOC[C@@H](N)CO
Compound: ponatinib
SMILES: CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Compound: GSK3-XIII
SMILES: Cc1cc(Nc2nc(nc3ccccc23)-c2ccccc2)n[nH]1
Compound: nemadipine-A
SMILES: CCOC(=O)C1=C(C)NC(C)=C(C1c1c(F)c(F)c(F)c(F)c1F)C(=O)OCC
Compound: pipamperone
SMILES: NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N1CCCCC1
Compound: oxyayanin B
SMILES: COc1ccc(cc1O)-c1oc2cc(OC)c(O)c(O)c2c(=O)c1OC
Compound: (3Z,6Z)-dodecadienoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 2-methyl-3-hydroxybutyrate
SMILES: CC(O)C(C)C([O-])=O
Compound: (2S,3S)-3-hydroxy-2-methylbutanoate
SMILES: C[C@H](O)[C@H](C)C([O-])=O
Compound: beta-aminoarteether
SMILES: C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCN)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
Compound: oxybutynin chloride
SMILES: [H+].[Cl-].CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
Compound: beta-aminoarteether maleate
SMILES: OC(=O)C(O)=O.C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCN)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
Compound: aflatoxin M1
SMILES: COc1cc2O[C@H]3OC=C[C@@]3(O)c2c2oc(=O)c3C(=O)CCc3c12
Compound: Aflatoxin-M1-8,9-epoxide
SMILES: COc1cc2O[C@H]3O[C@@H]4O[C@@H]4[C@@]3(O)c2c2oc(=O)c3C(=O)CCc3c12
Compound: oxycarboxin
SMILES: CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1
Compound: aflatoxin Q1
SMILES: COc1cc2O[C@H]3OC=C[C@H]3c2c2oc(=O)c3C(=O)C[C@H](O)c3c12
Compound: Aflatoxin B1-endo-8,9-epoxide
SMILES: COc1cc2O[C@H]3O[C@H]4O[C@H]4[C@H]3c2c2oc(=O)c3C(=O)CCc3c12
Compound: 6-linalyl-2-O,3-dimethylflaviolin-7-olate
SMILES: COC1=C(C)C(=O)c2c(O)c(c([O-])cc2C1=O)C(C)(CCC=C(C)C)C=C
Compound: 2-O,3-dimethylflaviolin-7-olate
SMILES: COC1=C(C)C(=O)c2c(O)cc([O-])cc2C1=O
Compound: oxycodone hydrochloride
SMILES: C=12[C@@]34[C@@]5([C@H](N(C)CC3)CC1C=CC(=C2O[C@H]4C(=O)CC5)OC)O.Cl
Compound: 7-O-geranyl-2-O,3-dimethylflaviolin
SMILES: COC1=C(C)C(=O)c2c(O)cc(OC\C=C(/C)CCC=C(C)C)cc2C1=O
Compound: pederin
SMILES: COC[C@H](C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@@H](NC(=O)[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)OC)OC
Compound: 5alpha-pregan-20beta-ol-3-one
SMILES: C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 21-dehydrocortisol
SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)C=O
Compound: 21-dehydrocortisone
SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)C=O
Compound: 11-dehydrocorticosterone
SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
Compound: 11,21-dioxoprogesterone
SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)C=O
Compound: isoursodeoxycholate
SMILES: C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 3beta-hydroxy-7-oxo-5beta-cholan-24-oate
SMILES: C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1CC3=O
Compound: ursodeoxycholate
SMILES: C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 7-oxolithocholate
SMILES: C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O
Compound: 5'-d[CCGTCCATAATCACTCGC]-3'
SMILES: Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O
Compound: 5'-d[GCGTGAT(6-4)TATGGAC]-3'
SMILES: Cc1cn2[C@H]3C[C@H](OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4ccc(N)nc4=O)n4cnc5c(N)ncnc45)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c(N)ncnc45)[C@@H](COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4CO)n4cnc5c4nc(N)[nH]c5=O)n4ccc(N)nc4=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c(N)ncnc45)N4[C@@H](c1nc2=O)[C@@](C)(O)C(=O)NC4=O)O3
Compound: 3-hydroxybutanoyl-CoA(4-)
SMILES: CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: L-alpha-D-Hepp-(1->7)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp
SMILES: OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
Compound: L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo
SMILES: OC[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: L-alpha-D-Hepp-(1->7)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo
SMILES: OC[C@H](O)[C@H]1O[C@H](OC[C@H](O)[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@H](O)C[C@@](O)(O[C@@H]4[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: iron(III) oxide-hydroxide(1-)
SMILES: [O-][Fe]=O
Compound: oxymetazoline
SMILES: Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Compound: 3-methoxy-5-methyl-1-naphthoate
SMILES: COc1cc(C([O-])=O)c2cccc(C)c2c1
Compound: monepantel
SMILES: C[C@](COc1cc(ccc1C(F)(F)F)C#N)(NC(=O)c1ccc(SC(F)(F)F)cc1)C#N
Compound: clavaldehyde(1-)
SMILES: [O-]C(=O)[C@@H]1N2[C@@H](CC2=O)O\C1=C/C=O
Compound: 2-hydroxyhepta-2,4-dienedioate
SMILES: O\C(=C/C=C/CC([O-])=O)C([O-])=O
Compound: 2-oxohept-4-ene-1,7-dioate
SMILES: [O-]C(=O)C\C=C\CC(=O)C([O-])=O
Compound: 2-hydroxyglutaryl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCC([O-])=O
Compound: oxymetazoline hydrochloride
SMILES: Cl.Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C
Compound: 9-cis-retinoate
SMILES: C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C([O-])=O
Compound: chroman-6-ol
SMILES: Oc1ccc2OCCCc2c1
Compound: vitexin 2''-O-beta-L-rhamnoside(1-)
SMILES: C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O
Compound: oxymetholone
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(C[C@]4(C)[C@H]3CC[C@]12C)=CO
Compound: 7-O-methylvitexin 2''-O-beta-L-rhamnoside(1-)
SMILES: COc1cc([O-])c2c(oc(cc2=O)-c2ccc(O)cc2)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: N-hexadecanoylsphingosine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-hexadecanoylsphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC
Compound: Oxymorphone
SMILES: CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O
Compound: N-hexadecanoylphytosphingosine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: 1-octadecyl-2-methylglycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC
Compound: (R)-edelfosine
SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC
Compound: N-hexadecanoylsphinganine-1-phosphoethanolamine zwitterion
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC(=O)CCCCCCCCCCCCCCC
Compound: N-hexadecanoylphytosphingosine-1-phosphoethanolamine zwitterion
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[NH3+])[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: (S)-edelfosine
SMILES: CCCCCCCCCCCCCCCCCCOC[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)OC
Compound: Oxymorphone hydrochloride
SMILES: Cl.[C@@]123C=4C5=C(C=CC4C[C@H]([C@@]1(CCC([C@@H]2O5)=O)O)N(C)CC3)O
Compound: (R,R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol
SMILES: N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O
Compound: borrelidin
SMILES: C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)\C(=C/C=C/C[C@@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]1CCC[C@H]1C(O)=O)C#N
Compound: 2,3-epoxysqualene
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C
Compound: (5Z,11Z,14Z)-icosatrienoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 5beta-pregnan-20alpha-ol-3-one
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C
Compound: sodium chlorite
SMILES: [Na+].[O-][Cl]=O
Compound: (E)-10-hydroxydec-2-enoic acid
SMILES: OCCCCCCC\C=C\C(O)=O
Compound: aldehydo-ascarylose
SMILES: C[C@H](O)[C@H](O)C[C@@H](O)C=O
Compound: (8Z,11Z)-icosadienoyl-CoA(4-)
SMILES: CCCCCCCC\C=C/C\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: sodium chromate
SMILES: [Na+].[Na+].[O-][Cr]([O-])(=O)=O
Compound: rubidium chloride
SMILES: [Cl-].[Rb+]
Compound: cumene hydroperoxide
SMILES: CC(C)(OO)c1ccccc1
Compound: (E,E)-1-bromo-2,5-bis-(4-hydroxystyryl)benzene
SMILES: Oc1ccc(\C=C\c2ccc(\C=C\c3ccc(O)cc3)c(Br)c2)cc1
Compound: 6-anilino-5,8-quinolinedione
SMILES: O=C1C=C(Nc2ccccc2)C(=O)c2cccnc12
Compound: Oxyphencyclimine
SMILES: CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)c1ccccc1
Compound: (9Z,12Z)-tetradecadienoyl-CoA(4-)
SMILES: C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 1-(4-butylbenzyl)isoquinoline
SMILES: CCCCc1ccc(Cc2nccc3ccccc23)cc1
Compound: (9Z,12Z)-pentadecadienoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 2-amino-6-hydroxyaminopurine
SMILES: Nc1nc(NO)c2nc[nH]c2n1
Compound: Delta(4)-dafachronic acid
SMILES: C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: D-fructofuranose 2,6-bisphosphate
SMILES: OCC1(OP(O)(O)=O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O
Compound: 2,4-diacetylphloroglucinol
SMILES: CC(=O)c1c(O)cc(O)c(C(C)=O)c1O
Compound: Oxyphencyclimine hydrochloride
SMILES: Cl.C1CN(C(=NC1)COC(C(C2=CC=CC=C2)(C3CCCCC3)O)=O)C
Compound: (9Z,12Z)-heptadecadienoyl-CoA(4-)
SMILES: CCCC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 1-[biphenyl-4-yl(phenyl)methyl]imidazole
SMILES: c1cn(cn1)C(c1ccccc1)c1ccc(cc1)-c1ccccc1
Compound: (R)-bifonazole
SMILES: c1cn(cn1)[C@H](c1ccccc1)c1ccc(cc1)-c1ccccc1
Compound: (S)-bifonazole
SMILES: c1cn(cn1)[C@@H](c1ccccc1)c1ccc(cc1)-c1ccccc1
Compound: cantharidic acid
SMILES: C[C@@]1([C@@H]2CC[C@@H](O2)[C@@]1(C)C(O)=O)C(O)=O
Compound: cercosporamide
SMILES: CC(=O)C1=C(O)C=C2Oc3c(c(O)cc(O)c3C(N)=O)[C@]2(C)C1=O
Compound: Delta(7)-dafachronic acid
SMILES: C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: Oxyresveratrol
SMILES: Oc1ccc(\C=C\c2cc(O)cc(O)c2)c(O)c1
Compound: 9-oxononanoic acid
SMILES: OC(=O)CCCCCCCC=O
Compound: (5alpha)-3-oxocholestan-26-oic acid
SMILES: C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 2-arachidonoyl-sn-glycero-3-phospho-L-serine
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP(O)(=O)OC[C@H](N)C(O)=O
Compound: (6Z,9Z)-octadecadienoate
SMILES: CCCCCCCC\C=C/C\C=C/CCCCC([O-])=O
Compound: (8Z,11Z)-icosadienoic acid
SMILES: CCCCCCCC\C=C/C\C=C/CCCCCCC(O)=O
Compound: (8Z,11Z)-icosadienoate(1-)
SMILES: CCCCCCCC\C=C/C\C=C/CCCCCCC([O-])=O
Compound: 3-deoxy-D-threo-hex-2-ulosaric acid
SMILES: O[C@H](CC(=O)C(O)=O)[C@H](O)C(O)=O
Compound: heptacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: UDP-alpha-D-galactosamine(1-)
SMILES: [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H](O)[C@@H]1O
Compound: UDP-alpha-D-glucosamine(1-)
SMILES: [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: oxytocin
SMILES: [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
Compound: tetramethylrhodamine ethyl ester perchlorate
SMILES: [O-][Cl](=O)(=O)=O.CCOC(=O)c1ccccc1-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C
Compound: tetramethylrhodamine ethyl ester(1+)
SMILES: CCOC(=O)c1ccccc1-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C
Compound: 25-azacoprostane
SMILES: C[C@H](CCCN(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
Compound: 9(R)-HODE
SMILES: CCCCC\C=C/C=C/[C@H](O)CCCCCCCC(O)=O
Compound: 9(R)-HPETE
SMILES: CCCCC\C=C/C\C=C/C[C@@H](OO)\C=C\C=C/CCCC(O)=O
Compound: 9-HPETE
SMILES: CCCCC\C=C/C\C=C/CC(OO)\C=C\C=C/CCCC(O)=O
Compound: 2,4,5-trimethylthiazole
SMILES: Cc1nc(C)c(C)s1
Compound: emodepside
SMILES: CC(C)C[C@@H]1N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N2CCOCC2)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N2CCOCC2)OC1=O
Compound: oxidopamine
SMILES: NCCc1cc(O)c(O)cc1O
Compound: prunetin 4'-O-glucoside
SMILES: COc1cc(O)c2c(c1)occ(-c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)c2=O
Compound: ascr#11
SMILES: C[C@H](CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: icas#20
SMILES: C[C@H](CCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: propyl dihydroferulate
SMILES: CCCOC(=O)CCc1ccc(O)c(OC)c1
Compound: N,N-dimethylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C
Compound: ML-7
SMILES: Ic1cccc2c(cccc12)S(=O)(=O)N1CCCNCC1
Compound: 1-oleoyl-sn-glycero-3-phospho-D-myo-inositol(1-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: LLP-3
SMILES: Oc1ccc(Cl)cc1-c1cc(-c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c(C#N)c(=O)[nH]1
Compound: nelfinavir(1+)
SMILES: Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Compound: 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: plakortide F free acid
SMILES: CC\C=C\C(CC)CCC[C@@]1(CC)C[C@H](CC)[C@H](CC(O)=O)OO1
Compound: ethylene glycol monododecyl ether
SMILES: CCCCCCCCCCCCOCCO
Compound: ascarylopyranose
SMILES: C[C@@H]1OC(O)[C@H](O)C[C@H]1O
Compound: alpha-ascarylopyranose
SMILES: C[C@@H]1O[C@@H](O)[C@H](O)C[C@H]1O
Compound: beta-ascarylopyranose
SMILES: C[C@@H]1O[C@H](O)[C@H](O)C[C@H]1O
Compound: 6-hydroxyheptanoic acid
SMILES: CC(O)CCCCC(O)=O
Compound: (6R)-6-hydroxyheptanoic acid
SMILES: C[C@@H](O)CCCCC(O)=O
Compound: polyoxorim
SMILES: N[C@@H]([C@H](O)[C@@H](O)COC(N)=O)C(=O)N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(C(O)=O)c(=O)[nH]c1=O)C(O)=O
Compound: pyraclostrobin
SMILES: CON(C(=O)OC)c1ccccc1COc1ccn(n1)-c1ccc(Cl)cc1
Compound: (6S)-6-hydroxyheptanoic acid
SMILES: C[C@H](O)CCCCC(O)=O
Compound: pyrrolidine dithiocarbamate
SMILES: SC(=S)N1CCCC1
Compound: ascr#1
SMILES: C[C@H](CCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: PM-Toxin A
SMILES: CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(C)=O
Compound: pentadecanoate
SMILES: CCCCCCCCCCCCCCC([O-])=O
Compound: nonadecanoate
SMILES: CCCCCCCCCCCCCCCCCCC([O-])=O
Compound: henicosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: 9-[2-(phosphonomethoxy)ethyl]guanine
SMILES: Nc1nc(=O)c2ncn(CCOCP(O)(O)=O)c2[nH]1
Compound: (13Z)-octadecen-1-ol
SMILES: CCCC\C=C/CCCCCCCCCCCCO
Compound: (5Z,11Z,14Z,17Z)-icosatetraenoate
SMILES: CC\C=C/C\C=C/C\C=C/CCCC\C=C/CCCC([O-])=O
Compound: (5Z,11Z,14Z)-icosatrienoate
SMILES: CCCCC\C=C/C\C=C/CCCC\C=C/CCCC([O-])=O
Compound: (9Z)-hexacosenoate
SMILES: CCCCCCCCCCCCCCCC\C=C/CCCCCCCC([O-])=O
Compound: 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC
Compound: heptanoyl-CoA(4-)
SMILES: CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: ascr#2
SMILES: C[C@H](CCC(C)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+]
Compound: 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+]
Compound: 5-hydroxyhexan-2-one
SMILES: CC(O)CCC(C)=O
Compound: (5R)-5-hydroxyhexan-2-one
SMILES: C[C@@H](O)CCC(C)=O
Compound: (2E,8R)-8-hydroxynon-2-enoic acid
SMILES: C[C@@H](O)CCCC\C=C\C(O)=O
Compound: ascr#3
SMILES: C[C@H](CCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: CH5126766
SMILES: CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Compound: ascr#4
SMILES: C[C@H](CCC(C)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: ascr#5
SMILES: C[C@@H]1O[C@@H](OCCC(O)=O)[C@H](O)C[C@H]1O
Compound: PR-toxin
SMILES: C[C@H]1[C@@H](OC(C)=O)[C@H]2O[C@H]2C2=CC(=O)[C@]3(C[C@]12C)O[C@]3(C)C=O
Compound: ascr#7
SMILES: C[C@H](CC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: (2E,6R)-6-hydroxyhept-2-enoic acid
SMILES: C[C@@H](O)CC\C=C\C(O)=O
Compound: (5Z,8Z,11Z,13E)-15-HETE(1-)
SMILES: CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O
Compound: 11-HETE(1-)
SMILES: CCCCC\C=C/C=C/C(O)C\C=C/C\C=C/CCCC([O-])=O
Compound: ascr#8
SMILES: C[C@H](CC\C=C\C(=O)Nc1ccc(cc1)C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: 11(R)-HETE(1-)
SMILES: CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC([O-])=O
Compound: 15(R)-HETE(1-)
SMILES: CCCCC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O
Compound: ascr#10
SMILES: C[C@H](CCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: (8R)-8-hydroxynonanoic acid
SMILES: C[C@@H](O)CCCCCCC(O)=O
Compound: ascr#12
SMILES: C[C@H](CCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: (5R)-5-hydroxyhexanoic acid
SMILES: C[C@@H](O)CCCC(O)=O
Compound: CK-666
SMILES: CC1=C(CCNC(=O)C2=C(F)C=CC=C2)C2=C(N1)C=CC=C2
Compound: UDP-2,3-bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine(2-)
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
Compound: (2E,7R)-7-hydroxyoct-2-enoic acid
SMILES: C[C@@H](O)CCC\C=C\C(O)=O
Compound: ascr#13
SMILES: C[C@H](CCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#15
SMILES: C[C@H](CCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: (2E,9R)-9-hydroxydec-2-enoic acid
SMILES: C[C@@H](O)CCCCC\C=C\C(O)=O
Compound: naphthalene-1,2,3,4-tetrone
SMILES: O=c1c2ccccc2c(=O)c(=O)c1=O
Compound: 2-methyl-1-pyrroline
SMILES: CC1=NCCC1
Compound: 2,2,3,3-tetrahydroxy-2,3-dihydronaphthalene-1,4-dione
SMILES: OC1(O)C(=O)c2ccccc2C(=O)C1(O)O
Compound: (R)-2-methylpyrrolidine
SMILES: C[C@@H]1CCCN1
Compound: 12(S)-HPE(5,8,10)TrE
SMILES: CCCCCCCC[C@H](OO)\C=C\C=C/C\C=C/CCCC(O)=O
Compound: Pachyrrhizone
SMILES: COc1c2O[C@@H]3COc4cc5OCOc5cc4[C@@H]3C(=O)c2cc2ccoc12
Compound: 12(S)-HPE(8,10,14)TrE
SMILES: CCCCC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCC(O)=O
Compound: 14(S)-HPDHE
SMILES: CC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCC(O)=O
Compound: sodium nitrite
SMILES: [Na+].[O-]N=O
Compound: 1,3-indandione
SMILES: O=C1CC(=O)c2ccccc12
Compound: 4-chloro-7-nitrobenzofurazan
SMILES: [O-][N+](=O)c1ccc(Cl)c2nonc12
Compound: Paederoside
SMILES: CSC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@H]23
Compound: beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp
SMILES: OC[C@H]1O[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: 4-terpineol
SMILES: CC(C)C1(O)CCC(C)=CC1
Compound: beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: 2-tert-butylhydroquinone
SMILES: CC(C)(C)c1cc(O)ccc1O
Compound: tirapazamine
SMILES: Nc1n[n+]([O-])c2ccccc2[n+]1[O-]
Compound: beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-O[CH2]2NH2
SMILES: NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-O[CH2]2NH2
SMILES: NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: paeoniflorin
SMILES: C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 2,2,2-trifluoro-N-(8-hydroxyoctyl)acetamide
SMILES: OCCCCCCCCNC(=O)C(F)(F)F
Compound: trypan blue
SMILES: [Na+].[Na+].[Na+].[Na+].Cc1cc(ccc1\N=N\c1c(O)c2c(N)cc(cc2cc1S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(\N=N\c2c(O)c3c(N)cc(cc3cc2S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1
Compound: trypan blue(4-)
SMILES: Cc1cc(ccc1\N=N\c1c(O)c2c(N)cc(cc2cc1S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(\N=N\c2c(O)c3c(N)cc(cc3cc2S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1
Compound: trypan blue sulfonic acid
SMILES: Cc1cc(ccc1\N=N\c1c(O)c2c(N)cc(cc2cc1S(O)(=O)=O)S(O)(=O)=O)-c1ccc(\N=N\c2c(O)c3c(N)cc(cc3cc2S(O)(=O)=O)S(O)(=O)=O)c(C)c1
Compound: L-canavanine sulfate
SMILES: OS(O)(=O)=O.N[C@@H](CCONC(N)=N)C(O)=O
Compound: L-canavanine(1+)
SMILES: NC(=[NH2+])NOCC[C@H]([NH3+])C([O-])=O
Compound: 4,4-dimethyl-8,14-cholestadien-3beta-ol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
Compound: ascr#14
SMILES: C[C@H](CCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)(3-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 10(R)-HPO(6,8,12)TrE
SMILES: CCCCC\C=C/C[C@@H](OO)\C=C\C=C/CCCCC(O)=O
Compound: 12-HPEPE
SMILES: CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/CCCC(O)=O
Compound: Paeonolide
SMILES: COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1
Compound: 1,2-dioctanoyl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)(3-)
SMILES: CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC
Compound: Paeonoside
SMILES: COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
Compound: 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-)
SMILES: CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC
Compound: Palmarin
SMILES: C[C@@]12C[C@@H](OC(=O)[C@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H]1O[C@@H]21)c1ccoc1
Compound: N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine
SMILES: O(P(=O)(OCCNC(=O)CCCCCCCCCCCCCCC)O)C[C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc,OCH2CH2NH2
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@H]4[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](OCCN)[C@@H]5NC(C)=O)O[C@@H](C)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3NC(C)=O)O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap3Ac-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc,OCH2CH2NH2
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](C)O[C@H]5O[C@H]5[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](CO)O[C@@H](OCCN)[C@@H]6NC(C)=O)O[C@@H](C)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)O[C@@H](C)[C@H](O)[C@H]4OC(C)=O)[C@@H]3NC(C)=O)O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: pipamperone(2+)
SMILES: NC(=O)C1(CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1)[NH+]1CCCCC1
Compound: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-Glcp6,NAc2-(1->2)-alpha-L-Rhap3Ac-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc,OCH2CH2NH2
SMILES: O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)COC(=O)C)O[C@H]6[C@@H](O[C@H]([C@@H]([C@H]6OC(=O)C)O)C)O[C@H]7[C@@H](O[C@H]([C@@H]([C@H]7O)O)C)O[C@H]8[C@H]([C@@H](O[C@H]([C@@H]8O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)OCCN)NC(=O)C)O)NC(=O)C)O
Compound: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-Glcp6,NAc2-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc,OCH2CH2NH2
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](COC(C)=O)O[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@H]4[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](OCCN)[C@@H]5NC(C)=O)O[C@@H](C)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3NC(C)=O)O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: L-2-amino-3-oxobutanoic acid zwitterion
SMILES: CC(=O)[C@H]([NH3+])C([O-])=O
Compound: (7R)-7-hydroxyoctanoic acid
SMILES: C[C@@H](O)CCCCCC(O)=O
Compound: ascr#16
SMILES: C[C@H](CCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: (9R)-9-hydroxydecanoic acid
SMILES: C[C@@H](O)CCCCCCCC(O)=O
Compound: ascr#17
SMILES: CC(CCCCCC\C=C\C(O)=O)OC1OC(C)C(O)CC1O
Compound: (2E,10R)-10-hydroxyundec-2-enoic acid
SMILES: CC(O)CCCCCC\C=C\C(O)=O
Compound: ascr#18
SMILES: CC(CCCCCCCCC(O)=O)OC1OC(C)C(O)CC1O
Compound: (10R)-10-hydroxyundecanoic acid
SMILES: CC(O)CCCCCCCCC(O)=O
Compound: ascr#19
SMILES: C[C@H](CCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#20
SMILES: C[C@H](CCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#21
SMILES: C[C@H](CCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: hexadecanoate
SMILES: CCCCCCCCCCCCCCCC([O-])=O
Compound: ascr#22
SMILES: C[C@H](CCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#23
SMILES: C[C@H](CCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#24
SMILES: C[C@H](CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#25
SMILES: C[C@H](CCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#26
SMILES: C[C@H](CCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#27
SMILES: C[C@H](CCCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#28
SMILES: CC(CCCCCCCCCCCCCC(O)=O)OC1OC(C)C(O)CC1O
Compound: ascr#29
SMILES: C[C@H](CCCCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#30
SMILES: C[C@H](CCCCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#31
SMILES: C[C@H](CCCCCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#32
SMILES: C[C@H](CCCCCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#33
SMILES: C[C@H](CCCCCCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#34
SMILES: C[C@H](CCCCCCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#35
SMILES: C[C@H](CCCCCCCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#36
SMILES: C[C@H](CCCCCCCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#37
SMILES: C[C@H](CCCCCCCCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: ascr#38
SMILES: C[C@H](CCCCCCCCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: (2E,11R)-11-hydroxydodec-2-enoic acid
SMILES: CC(O)CCCCCCC\C=C\C(O)=O
Compound: (11R)-11-hydroxylauric acid
SMILES: C[C@@H](O)CCCCCCCCCC(O)=O
Compound: (2E,12R)-12-hydroxytridec-2-enoic acid
SMILES: C[C@@H](O)CCCCCCCC\C=C\C(O)=O
Compound: (12R)-12-hydroxytridecanoic acid
SMILES: C[C@@H](O)CCCCCCCCCCC(O)=O
Compound: UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose(2-)
SMILES: CC(=O)N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)C1=O
Compound: (2E,13R)-13-hydroxytetradec-2-enoic acid
SMILES: C[C@@H](O)CCCCCCCCC\C=C\C(O)=O
Compound: (13R)-13-hydroxymyristic acid
SMILES: C[C@@H](O)CCCCCCCCCCCC(O)=O
Compound: (10Z)-heptadecenoate
SMILES: CCCCCC\C=C/CCCCCCCCC([O-])=O
Compound: (2E,14R)-14-hydroxypentadec-2-enoic acid
SMILES: CC(O)CCCCCCCCCC\C=C\C(O)=O
Compound: trans-2-pentadecenoic acid
SMILES: CCCCCCCCCCCC\C=C\C(O)=O
Compound: 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-)
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
Compound: 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3',5'-bisphosphate)(5-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
Compound: 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'D-myo-inositol-3'-phosphate)(3-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
Compound: (14R)-14-hydroxypentadecanoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCC(O)=O
Compound: (2E,15R)-15-hydroxyhexadec-2-enoic acid
SMILES: C[C@@H](O)CCCCCCCCCCC\C=C\C(O)=O
Compound: (15R)-15-hydroxypalmitic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCC(O)=O
Compound: (2E,16R)-16-hydroxyheptadec-2-enoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCC\C=C\C(O)=O
Compound: (-)-Arctigenin
SMILES: COc1cc(C[C@@H]2[C@@H](Cc3ccc(OC)c(OC)c3)COC2=O)ccc1O
Compound: (2E)-2-heptadecenoic acid
SMILES: C(=C/CCCCCCCCCCCCCC)\C(O)=O
Compound: (16R)-16-hydroxymargaric acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCCC(O)=O
Compound: (2E,17R)-17-hydroxyoctadec-2-enoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCC\C=C\C(O)=O
Compound: (R)-17-hydroxyoctadecanoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCCCC(O)=O
Compound: (2E,18R)-18-hydroxynonadec-2-enoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCC\C=C\C(O)=O
Compound: tricosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: (R)-nicotinium(1+)
SMILES: C[NH+]1CCC[C@@H]1c1cccnc1
Compound: prostaglandin D1(1-)
SMILES: CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC([O-])=O)[C@@H](O)CC1=O
Compound: (18R)-18-hydroxynonadecanoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCCCCC(O)=O
Compound: (2E,19R)-19-hydroxyicos-2-enoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCCC\C=C\C(O)=O
Compound: trans-2-icosenoic acid
SMILES: CCCCCCCCCCCCCCCCC\C=C\C(O)=O
Compound: (19R)-19-hydroxyicosanoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCCCCCC(O)=O
Compound: (2E,20R)-20-hydroxyhenicos-2-enoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCCCC\C=C\C(O)=O
Compound: (20R)-20-hydroxyhenicosanoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCCCCCCC(O)=O
Compound: ascr#9
SMILES: C[C@H](CCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Compound: (4R)-4-hydroxypentanoic acid
SMILES: C[C@@H](O)CCC(O)=O
Compound: Palustrine
SMILES: CC[C@H](O)[C@@H]1CC=C[C@@H]2CC(=O)NCCCCNCCCN12
Compound: (11Z)-3-oxohexadecenoyl-CoA(4-)
SMILES: CCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: icas#7
SMILES: C[C@H](CC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: icas#9
SMILES: C[C@H](CCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: icas#10
SMILES: C[C@H](CCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: pamidronate
SMILES: C(P(O)(O)=O)(P(O)(=O)O)(CCN)O
Compound: S-adenosyl-3-thiopropylamine
SMILES: NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: dihydromonacolin L carboxylate
SMILES: C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O
Compound: florbetaben ((18)F)
SMILES: CNc1ccc(\C=C\c2ccc(OCCOCCOCC[18F])cc2)cc1
Compound: monacolin J
SMILES: C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1
Compound: monacolin J carboxylate
SMILES: C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)C=CC2=C1
Compound: 3alpha-hydroxy-3,5-dihydromonacolin L carboxylate
SMILES: C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)[C@H](O)C=C2C1
Compound: mevinolinate
SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H]12
Compound: Pamidronate disodium
SMILES: [Na+].[Na+].O.C(P(O)([O-])=O)(P([O-])(=O)O)(CCN)O.O.O.O.O
Compound: umeclidinium bromide
SMILES: [Br-].OC(c1ccccc1)(c1ccccc1)[C@]12CC[N@+](CCOCc3ccccc3)(CC1)CC2
Compound: umeclidinium
SMILES: OC(c1ccccc1)(c1ccccc1)[C@]12CC[N@+](CCOCc3ccccc3)(CC1)CC2
Compound: tasimelteon
SMILES: CCC(=O)NC[C@@H]1C[C@H]1c1cccc2OCCc12
Compound: monacolin L carboxylate
SMILES: C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)C=CC2=C1
Compound: (R)-6-(4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl)nicotinonitrile
SMILES: C[C@@H]1CN(CCN1c1ccc(cn1)C#N)c1nnc(Cc2ccccc2)c2ccc(Cl)cc12
Compound: D-mannopyranuronic acid
SMILES: OC1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O
Compound: L-glucopyranuronic acid
SMILES: OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O
Compound: Panamine
SMILES: C1CCN2C[C@]34C[C@@H](C[C@@H]5CCCN([C@@H]6CCC[C@@H]3N6)[C@@H]45)[C@H]2C1
Compound: icas#1
SMILES: C[C@H](CCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: icas#3
SMILES: C[C@H](CCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: diisobutyl phthalate
SMILES: CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C
Compound: D-arabinofuranose
SMILES: OC[C@H]1OC(O)[C@@H](O)[C@@H]1O
Compound: beta-D-arabinofuranose
SMILES: O1[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO
Compound: hercynylcysteine sulfoxide
SMILES: C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)S(=O)C[C@H](N)C(O)=O)C([O-])=O
Compound: 2-arachidonoyl-sn-glycero-3-phosphate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP(O)(O)=O
Compound: Pancratistatin
SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@@H]1O
Compound: icas#12
SMILES: C[C@H](CCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: icas#14
SMILES: C[C@H](CCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: icas#15
SMILES: C[C@H](CCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12
Compound: 4,4'-diapolycopenedioate
SMILES: C\C(\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C([O-])=O
Compound: 4,4'-diaponeurosporenoate
SMILES: CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O
Compound: 4,4'-diaponeurosporenal
SMILES: CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C=O
Compound: 4-O-beta-D-glucosyl-trans-4-coumarate
SMILES: OC[C@H]1O[C@@H](Oc2ccc(\C=C\C([O-])=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 1-hexanoyl-sn-glycero-3-phosphate
SMILES: CCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
Compound: crocin-1
SMILES: C\C(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Compound: N-hexanoylsphingosine-1-phosphoethanolamine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(=O)OCCN)NC(=O)CCCCC
Compound: pancuronium
SMILES: [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@]([H])(OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)[N+]1(C)CCCCC1
Compound: hercynylselenocysteine
SMILES: C[N+](C)(C)[C@@H](Cc1c[nH]c([Se]C[C@H](N)C(O)=O)n1)C([O-])=O
Compound: selenoneine
SMILES: C[N+](C)(C)[C@@H](Cc1c[nH][c](=[Se])[nH]1)C([O-])=O
Compound: 15-ketoprostaglandin F1alpha(1-)
SMILES: CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC([O-])=O
Compound: 1,2-dicapryl-sn-glycero-3-phosphate
SMILES: CCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCC
Compound: 1,2-dioctanoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC
Compound: 3-methyl-L-tyrosine
SMILES: Cc1cc(C[C@H](N)C(O)=O)ccc1O
Compound: 5-hydroxy-3-methyl-L-tyrosine
SMILES: Cc1cc(C[C@H](N)C(O)=O)cc(O)c1O
Compound: aspalathin
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c(C(=O)CCc2ccc(O)c(O)c2)c1O
Compound: (4S)-4-hydroxy-L-isoleucine
SMILES: C[C@H](O)[C@H](C)[C@H](N)C(O)=O
Compound: pancuronium bromide
SMILES: [Br-].[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@]([H])(OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)[N+]1(C)CCCCC1
Compound: lactose 6-phosphate(2-)
SMILES: OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O