MonarchInit/C3PO huggingface dataset:
Compound: N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine(1-)
SMILES: C[N+](C)(C)[C@@H](Cc1c[nH]c([Se]C[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O)n1)C([O-])=O
Compound: hercynylselenocysteine zwitterion
SMILES: C[N+](C)(C)[C@@H](Cc1c[nH]c([Se]C[C@H]([NH3+])C([O-])=O)n1)C([O-])=O
Compound: hercynylcysteine sulfoxide zwitterion
SMILES: C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)S(=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O
Compound: ergothioneine thione form
SMILES: C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C([O-])=O
Compound: AT7867
SMILES: Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)-c1cn[nH]c1
Compound: SD-06
SMILES: C=1(C2=CC=C(Cl)C=C2)NN=C(C1C3=CC=NC=N3)C4CCN(CC4)C(=O)CO
Compound: SB220025
SMILES: Nc1nccc(n1)-c1c(ncn1C1CCNCC1)-c1ccc(F)cc1
Compound: N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydropyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide
SMILES: Cc1ccc(cc1Nc1cc(=O)n(C)c2n(ncc12)-c1ccc(F)cc1F)C(=O)NC1CC1
Compound: PH 797804
SMILES: CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O
Compound: eprazinone
SMILES: CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1
Compound: tedizolid
SMILES: C1=C(C=CC(=C1F)C2=CN=C(C=C2)C=3N=NN(N3)C)N4C(O[C@H](C4)CO)=O
Compound: efinaconazole
SMILES: C[C@@H](N1CCC(=C)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
Compound: Plicatic acid
SMILES: COc1cc2C[C@@](O)(CO)[C@@](O)([C@@H](c3cc(O)c(O)c(OC)c3)c2cc1O)C(O)=O
Compound: empagliflozin
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cc2ccc(O[C@H]3CCOC3)cc2)c1
Compound: dalbavancin
SMILES: CN[C@@H]1c2ccc(O)c(Oc3cc(O)c(Cl)c(c3)[C@@H]3NC(=O)[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3ccc(O)c(c3)-c3c(O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)cc(O)cc3[C@H](NC7=O)C(=O)NCCCN(C)C)c5O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)C(O)=O)cc4)NC1=O)c2
Compound: levodropropizine
SMILES: OC[C@@H](O)CN1CCN(CC1)c1ccccc1
Compound: ovothiol A zwitterion
SMILES: Cn1cnc(S)c1C[C@H]([NH3+])C([O-])=O
Compound: ovothiol B zwitterion
SMILES: C[NH2+][C@@H](Cc1c(S)ncn1C)C([O-])=O
Compound: ovothiol C zwitterion
SMILES: C[NH+](C)[C@@H](Cc1c(S)ncn1C)C([O-])=O
Compound: 5'-GAAACAC-3' RNA fragment
SMILES: Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](CO)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)O[C@H]([C@@H]7O)n7cnc8c(N)ncnc78)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4ccc(N)nc4=O)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]2O)c(=O)n1
Compound: S-(5-histidyl)cysteine sulfoxide dizwitterion
SMILES: [NH3+][C@@H](Cc1nc[nH]c1S(=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O
Compound: N(2)-acetyl-6-formylpterin
SMILES: CC(=O)Nc1nc2ncc(C=O)nc2c(=O)[nH]1
Compound: plumbagin
SMILES: CC1=CC(=O)C2=C(O)C=CC=C2C1=O
Compound: (7Z)-hexadecenoate
SMILES: CCCCCCCC\C=C/CCCCCC([O-])=O
Compound: (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC([O-])=O
Compound: N-hexadecanoylsphinganine-1-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(O)(=O)OCCN)NC(=O)CCCCCCCCCCCCCCC
Compound: N-hexadecanoylphytosphingosine-1-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: 1-(5-isoquinolinesulfonyl)-2-methylpiperazine dihydrochloride
SMILES: Cl.Cl.CC1CNCCN1S(=O)(=O)c1cccc2cnccc12
Compound: Plumericin
SMILES: COC(=O)C1=CO[C@@H]2O[C@@H]3[C@]4(OC(=O)\C3=C\C)C=C[C@H]1[C@H]24
Compound: (5Z,11Z,14Z)-icosatrienoyl-CoA
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
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: (8Z,11Z)-icosadienoyl-CoA
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: (9Z,12Z)-tetradecadienoyl-CoA
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: (9Z,12Z)-pentadecadienoyl-CoA
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: (9Z,12Z)-heptadecadienoyl-CoA
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: (6Z,9Z)-octadecadienoic acid
SMILES: CCCCCCCC\C=C/C\C=C/CCCCC(O)=O
Compound: Plumieride
SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21OC(=O)C(=C1)[C@H](C)O
Compound: cholesteryl stearate
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
Compound: cholesteryl arachidonate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
Compound: eliglustat
SMILES: CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1
Compound: 1-oleoyl-sn-glycero-3-phospho-D-myo-inositol
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: microcin c
SMILES: CSCC[C@H](NC=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)NP(=O)(OCCCN)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: mertansine
SMILES: CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2
Compound: 2-hydroxy-5-methyl-1-naphthoate
SMILES: Cc1cccc2c(C([O-])=O)c(O)ccc12
Compound: prodigiosin
SMILES: CCCCCC1=C\C(=C\c2[nH]c(cc2OC)-c2ccc[nH]2)N=C1C
Compound: (S)-3-acetyloctanal
SMILES: CCCCC[C@@H](CC=O)C(C)=O
Compound: 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol
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: 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate
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: 1,2-dioctanoyl-sn-glycerol 3-diphosphate(3-)
SMILES: CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])([O-])=O)OC(=O)CCCCCCC
Compound: 2-O-(alpha-D-glucopyranosyl)glycerol
SMILES: OCC(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 4-(5-O-phosphonato-beta-D-ribofuranosyl)phenol(2-)
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1ccc(O)cc1
Compound: caldopentamine(5+)
SMILES: [NH3+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH3+]
Compound: caldopentamine(4+)
SMILES: NCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH3+]
Compound: podocarpic acid
SMILES: [H][C@@]12CCc3ccc(O)cc3[C@@]1(C)CCC[C@]2(C)C(O)=O
Compound: N(4)-aminopropylspermidine(4+)
SMILES: [NH3+]CCCC[NH+](CCC[NH3+])CCC[NH3+]
Compound: N(4)-bis(aminopropyl)spermidine(5+)
SMILES: [NH3+]CCCC[N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+]
Compound: N(4)-aminopropylspermine(5+)
SMILES: [NH3+]CCC[NH2+]CCCC[NH+](CCC[NH3+])CCC[NH3+]
Compound: (R)-3-phosphonatomevalonate(3-)
SMILES: C[C@@](CCO)(CC([O-])=O)OP([O-])([O-])=O
Compound: (R)-3,5-bisphosphonatomevalonate(5-)
SMILES: C[C@@](CCOP([O-])([O-])=O)(CC([O-])=O)OP([O-])([O-])=O
Compound: 5'-deoxyinosine
SMILES: C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12
Compound: methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate
SMILES: COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C
Compound: benalaxyl-M
SMILES: COC(=O)[C@@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C
Compound: Podolactone B
SMILES: C[C@@](O)(CO)[C@H]1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O
Compound: (S)-benalaxyl
SMILES: COC(=O)[C@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C
Compound: methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate
SMILES: COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C
Compound: (R)-furalaxyl
SMILES: COC(=O)[C@@H](C)N(C(=O)c1ccco1)c1c(C)cccc1C
Compound: (S)-furalaxyl
SMILES: COC(=O)[C@H](C)N(C(=O)c1ccco1)c1c(C)cccc1C
Compound: Podolide
SMILES: CC(C)[C@H]1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@@]3(C)C=CC[C@@]2(C)[C@@H]13
Compound: methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate
SMILES: COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C
Compound: (S)-metalaxyl
SMILES: COCC(=O)N([C@@H](C)C(=O)OC)c1c(C)cccc1C
Compound: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxotetrahydrofuran-3-yl)acetamide
SMILES: Cc1cccc(C)c1N(C1CCOC1=O)C(=O)CCl
Compound: (R)-ofurace
SMILES: Cc1cccc(C)c1N([C@@H]1CCOC1=O)C(=O)CCl
Compound: (S)-ofurace
SMILES: Cc1cccc(C)c1N([C@H]1CCOC1=O)C(=O)CCl
Compound: cembrene C
SMILES: CC(C)=C1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1
Compound: (R)-nephthenol
SMILES: C\C1=C/CC\C(C)=C\C[C@@H](CC\C(C)=C\CC1)C(C)(C)O
Compound: (R)-cembrene A
SMILES: CC(=C)[C@@H]1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1
Compound: (1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol
SMILES: C\C1=C/CC\C(C)=C\CC(C)(C)[C@@H](O)CC\C(C)=C\CC1
Compound: agrocinopine A
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1OP(O)(=O)O[C@H]1C(O)OC[C@H](O)[C@@H]1O
Compound: agrocinopine B
SMILES: OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1OP(O)(=O)O[C@H]1C(O)OC[C@H](O)[C@@H]1O
Compound: agrocinopine C
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OP(O)(=O)O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: agrocinopine D
SMILES: OC[C@H]1OC(O)[C@H](OP(O)(=O)O[C@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: agrocin 84
SMILES: CC(C)[C@@H](O)[C@H](O)C(=O)NP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NP(O)(=O)OC3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)ncnc12
Compound: Podophyllotoxone
SMILES: COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)C(=O)c2cc3OCOc3cc12
Compound: N-palmitoylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCC
Compound: N-stearoylhexadecasphinganine
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCC
Compound: diltiazem(1+)
SMILES: COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CC[NH+](C)C)C(=O)[C@@H]1OC(C)=O
Compound: ent-diltiazem
SMILES: COc1ccc(cc1)[C@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@H]1OC(C)=O
Compound: 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
SMILES: COc1ccc(cc1)C1Sc2ccccc2N(CCN(C)C)C(=O)C1OC(C)=O
Compound: 3-(methylthio)propanoyl-CoA(4-)
SMILES: CSCCC(=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: ent-diltiazem(1+)
SMILES: COc1ccc(cc1)[C@H]1Sc2ccccc2N(CC[NH+](C)C)C(=O)[C@H]1OC(C)=O
Compound: ent-diltiazem hydrochloride
SMILES: Cl.COc1ccc(cc1)[C@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@H]1OC(C)=O
Compound: Z-Val-Phe-H
SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C=O
Compound: mollisoside A
SMILES: CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]4CC[C@]5(C)[C@@H]6CC[C@]78[C@H](C(=C)C[C@@]7(C)C6=CC[C@H]5C4(C)C)[C@@](C)(OC8=O)C(=O)CCC(C)=C)OS(O)(=O)=O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O
Compound: neothyonidioside
SMILES: CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6C5=CC[C@]57[C@H](C(=O)C[C@@]65C)[C@](C)(CCCC(C)=C)OC7=O)C4(C)C)OS(O)(=O)=O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O
Compound: oleanolic aldehyde
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C=O
Compound: oleanolate
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O
Compound: (5Z,11Z,14Z)-icosatrienoic acid
SMILES: CCCCC\C=C/C\C=C/CCCC\C=C/CCCC(O)=O
Compound: (5Z,11Z,14Z,17Z)-icosatetraenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/CCCC\C=C/CCCC(O)=O
Compound: (9Z)-hexacosenoic acid
SMILES: CCCCCCCCCCCCCCCC\C=C/CCCCCCCC(O)=O
Compound: 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: D-lyxopyranose
SMILES: O[C@@H]1COC(O)[C@@H](O)[C@H]1O
Compound: 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OCCN
Compound: Polhovolide
SMILES: CC(C)C(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12
Compound: 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OCCN
Compound: N-octanoyldihydrosphingosine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC
Compound: N-octanoylphytosphingosine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCC
Compound: UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose
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: UDP-2,3-bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine
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: 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
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: 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate)
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: 3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide
SMILES: CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl
Compound: (S)-zoxamide
SMILES: CC[C@](C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl
Compound: (R)-zoxamide
SMILES: CC[C@@](C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl
Compound: N-[cyano(2-thienyl)methyl]-4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxamide
SMILES: CCNc1nc(CC)c(s1)C(=O)NC(C#N)c1cccs1
Compound: (S)-ethaboxam
SMILES: CCNc1nc(CC)c(s1)C(=O)N[C@@H](C#N)c1cccs1
Compound: (R)-ethaboxam
SMILES: CCNc1nc(CC)c(s1)C(=O)N[C@H](C#N)c1cccs1
Compound: Pollinastanol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]44C[C@@]34CC[C@]12C
Compound: 5-chloro-N-{1-[4-(difluoromethoxy)phenyl]propyl}-6-methylpyrimidin-4-amine
SMILES: CCC(Nc1ncnc(C)c1Cl)c1ccc(OC(F)F)cc1
Compound: flutrimazole
SMILES: Fc1ccc(cc1)C(c1ccccc1)(c1ccccc1F)n1ccnc1
Compound: (R)-diflumetorim
SMILES: CC[C@@H](Nc1ncnc(C)c1Cl)c1ccc(OC(F)F)cc1
Compound: (S)-diflumetorim
SMILES: CC[C@H](Nc1ncnc(C)c1Cl)c1ccc(OC(F)F)cc1
Compound: (R)-econazole nitrate
SMILES: O[N+]([O-])=O.Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
Compound: (S)-econazole nitrate
SMILES: O[N+]([O-])=O.Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
Compound: (S)-econazole
SMILES: Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
Compound: 1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole
SMILES: Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
Compound: (24S)-24-hydroxycholesterol 3-linoleoate
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CC[C@H](O)C(C)C
Compound: (R)-econazole
SMILES: Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
Compound: tetradecasphingosine(1+)
SMILES: CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO
Compound: tetradecaphytosphingosine(1+)
SMILES: CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO
Compound: (R)-miconazole nitrate
SMILES: O[N+]([O-])=O.Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
Compound: (S)-miconazole nitrate
SMILES: O[N+]([O-])=O.Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
Compound: 1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole
SMILES: Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
Compound: (R)-miconazole
SMILES: Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
Compound: (S)-miconazole
SMILES: Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
Compound: (10Z,13Z,16Z)-docosatrienoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC([O-])=O
Compound: 2-aminophenylglyoxylate
SMILES: Nc1ccccc1C(=O)C([O-])=O
Compound: thymol sulfate
SMILES: CC(C)c1ccc(C)cc1OS(O)(=O)=O
Compound: N-(2-furoyl)glycine
SMILES: O1C=CC=C1C(NCC(O)=O)=O
Compound: 3-O-methyldopa
SMILES: O=C(O)[C@@H](N)CC=1C=C(C(=CC1)O)OC
Compound: p-cresol sulfate
SMILES: Cc1ccc(OS(O)(=O)=O)cc1
Compound: 3-(1H-indol-3-yl)propanoate
SMILES: [O-]C(=O)CCc1c[nH]c2ccccc12
Compound: 1,2-dioctadecanoyl-sn-glycerol-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC
Compound: 1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycerol
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1-palmitoyl-2-linoleoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-palmitoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1,2-dipalmitoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC
Compound: 4-vinylphenol sulfate
SMILES: C=1(C=CC(OS(O)(=O)=O)=CC1)C=C
Compound: 4-ethylphenyl sulfate
SMILES: CCc1ccc(OS(O)(=O)=O)cc1
Compound: 3-ethylphenyl sulfate
SMILES: CCc1cccc(OS(O)(=O)=O)c1
Compound: hydroxypioglitazone
SMILES: CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Compound: fosamprenavir
SMILES: CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Compound: 4-(acetylamino)-3-hydroxyphenyl hydrogen sulfate
SMILES: C=1(OS(O)(=O)=O)C=CC(=C(C1)O)NC(C)=O
Compound: 1-palmitoyl-2-icosanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 2-methoxyacetaminophen sulfate
SMILES: C=1(OS(O)(=O)=O)C=CC(=C(C1)OC)NC(C)=O
Compound: n-butyl oleate
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCCCC
Compound: 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3'-phosphate)
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: 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)
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-palmitoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: O-glutaroyl-L-carnitine
SMILES: C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCC(O)=O
Compound: 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'D-myo-inositol-3',5'-bisphosphate)
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: 2-ethylhydracrylate
SMILES: CCC(CO)C([O-])=O
Compound: 2-ethylhydracrylic acid
SMILES: CCC(CO)C(O)=O
Compound: 3-hydroxyisovalerate
SMILES: CC(C)(O)CC([O-])=O
Compound: N-hexanoylsphingosine 1-phosphate(2-)
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCC
Compound: raltegravir
SMILES: CN1C(=O)C(O)=C(N=C1C(C)(C)NC(=O)C1=NN=C(C)O1)C(=O)NCC1=CC=C(F)C=C1
Compound: 17beta-estradiol 17-glucosiduronate
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O
Compound: sodium 17beta-estradiol 17-glucosiduronate
SMILES: [Na+].C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O
Compound: 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'D-myo-inositol-3'-phosphate)
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: gamma-Glu-Met
SMILES: C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)CCSC)O
Compound: gamma-glutamylphenylalanine
SMILES: NC(CCC(=O)NC(Cc1ccccc1)C(O)=O)C(O)=O
Compound: (11Z)-3-oxohexadecenoyl-CoA
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: gamma-glutamylthreonine
SMILES: CC(O)C(NC(=O)CCC(N)C(O)=O)C(O)=O
Compound: gamma-Glu-Tyr
SMILES: C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)CC=1C=CC(=CC1)O)O
Compound: dihydromonacolin L acid
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: monacolin J acid
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 acid
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: naloxegol
SMILES: COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC=C)c45
Compound: daclatasvir
SMILES: COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Compound: 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine
SMILES: CC(C)N1CCN(CC1)c1ccc(OCC2COC(Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1
Compound: (2R,4S)-terconazole
SMILES: CC(C)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1
Compound: (2S,4R)-terconazole
SMILES: CC(C)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1
Compound: glycodeoxycholate
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC([O-])=O)=O)C)[H])[H])C)O)[H])C
Compound: linoleamide
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(N)=O
Compound: mevinolinic acid
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: 3-carboxy-4-methyl-5-propyl-2-furanpropanoate
SMILES: CCCc1oc(CCC([O-])=O)c(C(O)=O)c1C
Compound: monacolin L acid
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: 7-methyloctyl sulfate
SMILES: CC(C)CCCCCCOS([O-])(=O)=O
Compound: (3E)-dec-3-en-1-yl sulfate
SMILES: CCCCCC\C=C\CCOS([O-])(=O)=O
Compound: (3Z)-9-methyldec-3-en-1-yl sulfate
SMILES: CC(C)CCCC\C=C/CCOS([O-])(=O)=O
Compound: (4Z,7Z)-deca-4,7-dien-1-yl sulfate
SMILES: CC\C=C/C\C=C/CCCOS([O-])(=O)=O
Compound: (3Z)-dodec-3-en-1-yl sulfate
SMILES: CCCCCCCC\C=C/CCOS([O-])(=O)=O
Compound: (3Z)-dec-3-en-1-ylsulfamate
SMILES: CCCCCC\C=C/CCNS([O-])(=O)=O
Compound: (3Z,6Z)-dodeca-3,6-dien-1-ylsulfamate
SMILES: CCCCC\C=C/C\C=C/CCNS([O-])(=O)=O
Compound: decylsulfamate
SMILES: CCCCCCCCCCNS([O-])(=O)=O
Compound: nonylsulfamate
SMILES: CCCCCCCCCNS([O-])(=O)=O
Compound: octylsulfamate
SMILES: CCCCCCCCNS([O-])(=O)=O
Compound: (9-methyldecyl)sulfamate
SMILES: CC(C)CCCCCCCCNS([O-])(=O)=O
Compound: (8-methylnonyl)sulfamate
SMILES: CC(C)CCCCCCCNS([O-])(=O)=O
Compound: (7-methyloctyl)sulfamate
SMILES: CC(C)CCCCCCNS([O-])(=O)=O
Compound: (2S)-1-O-(7Z,10Z,13Z)-hexadecatrienoyl-2-O-(7Z,10Z)-hexadecadienoyl-3-O-beta-D-galactopyranosyl-sn-glycerol
SMILES: CCCCC\C=C/C\C=C/CCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCC\C=C/C\C=C/C\C=C/CC
Compound: (2S)-1-O-(7Z,10Z)-hexadecadienoyl-2-O-(7Z,10Z)-hexadecadienoyl-3-O-beta-D-galactopyranosyl-sn-glycerol
SMILES: CCCCC\C=C/C\C=C/CCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC\C=C/C\C=C/CCCCC
Compound: (2S)-1-O-(7Z,10Z)-hexadecadienoyl-2-O-linoleoyl-3-O-beta-D-galactopyranosyl-sn-glycerol
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC\C=C/C\C=C/CCCCC
Compound: (2S)-1-O-(9Z,12Z)-octadecadienoyl-2-O-(7Z,10Z)-hexadecadienoyl-3-O-(alpha-D-galactopyranosyl(1->6)-beta-D-galactopyranosyl)-sn-glycerol
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[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)OC(=O)CCCCC\C=C/C\C=C/CCCCC
Compound: (2S)-2,6-dimethylheptan-1-ol
SMILES: CC(C)CCC[C@H](C)CO
Compound: (2R)-2,6-dimethylheptan-1-ol
SMILES: CC(C)CCC[C@@H](C)CO
Compound: (6S)-6-methyloctan-1-ol
SMILES: CC[C@H](C)CCCCCO
Compound: (2S)-2,6-dimethylheptyl sulfate
SMILES: CC(C)CCC[C@H](C)COS([O-])(=O)=O
Compound: (2R)-2,6-dimethylheptyl sulfate
SMILES: CC(C)CCC[C@@H](C)COS([O-])(=O)=O
Compound: (4R)-4,8-dimethylnonyl sulfate
SMILES: CC(C)CCC[C@@H](C)CCCOS([O-])(=O)=O
Compound: (3S,4E)-3-methyldec-4-en-1-yl sulfate
SMILES: CCCCC\C=C\[C@@H](C)CCOS([O-])(=O)=O
Compound: (3Z)-dec-3-en-1-yl sulfate
SMILES: CCCCCC\C=C/CCOS([O-])(=O)=O
Compound: (3Z,6Z)-dodeca-3,6-dien-1-yl sulfate
SMILES: CCCCC\C=C/C\C=C/CCOS([O-])(=O)=O
Compound: (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl sulfate
SMILES: CC\C=C/C\C=C/C\C=C/CCOS([O-])(=O)=O
Compound: decyl sulfate
SMILES: CCCCCCCCCCOS([O-])(=O)=O
Compound: n-octyl sulfate
SMILES: CCCCCCCCOS([O-])(=O)=O
Compound: glucosyltestosterone
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O[C@H]1O[C@H](CO)[C@@H](O)C(O)C1O
Compound: 5alpha-androstane-3alpha-glcosyl-17beta-diol
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](CC[C@]34C)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]1CC[C@@H]2O
Compound: glucosyl-6beta-hydroxytestosterone
SMILES: C[C@]12CC[C@H]3[C@@H](C[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Compound: 2alpha-hydroxytestosterone
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](O)C[C@]34C)[C@@H]1CC[C@@H]2O
Compound: 16beta-hydroxytestosterone
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@H](O)[C@@H]2O
Compound: beta-D-talopyranose
SMILES: OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O
Compound: Polycarpine
SMILES: COc1cc2CCN(C=O)\C(=C/c3ccc(OC)c(OC)c3O)c2cc1OC
Compound: (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
Compound: (2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C(O)=O
Compound: 4-O-beta-D-glucosyl-trans-4-coumaric acid
SMILES: OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 7alpha-hydroxy-3-oxo-4-cholestenoic acid
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C(O)=O)[H])[H])C)[H])C
Compound: androsterone sulfate
SMILES: C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4(C(CC[C@@]24[H])=O)C)[H])[H]
Compound: epiandrosterone sulfate
SMILES: C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4(C(CC[C@@]24[H])=O)C)[H])[H]
Compound: 10-undecenoate
SMILES: [O-]C(=O)CCCCCCCCC=C
Compound: 4,4'-diapolycopenedioic acid
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: 5-dodecenoic acid
SMILES: CCCCCCC=CCCCC(O)=O
Compound: 5-dodecenoate
SMILES: CCCCCCC=CCCCC([O-])=O
Compound: 1-stearoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN
Compound: 4,4'-diaponeurosporenoic acid
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: O-(2-tetradecenoyl)carnitine
SMILES: CCCCCCCCCCCC=CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: Polygodial
SMILES: CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@@H]2C=O
Compound: 10-nonadecenoic acid
SMILES: CCCCCCCCC=CCCCCCCCCC(O)=O
Compound: (10Z)-nonadec-10-enoic acid
SMILES: CCCCCCCC\C=C/CCCCCCCCC(O)=O
Compound: 10-nonadecenoate
SMILES: CCCCCCCCC=CCCCCCCCCC([O-])=O
Compound: 1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol
SMILES: C(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(=O)OC[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)O
Compound: 1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol
SMILES: CCCCCCCCCCCCCCCCCC(=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-[(11Z,14Z)]-icosadienoyl-sn-glycero-3-phosphocholine
SMILES: O(C(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)C[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])O
Compound: 1-linoleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN
Compound: Polygonolide
SMILES: COc1cc(O)c2c(c1)c(C)c(C)oc2=O
Compound: dimethyldithiocarbamic acid
SMILES: CN(C)C(S)=S
Compound: dihomolinoleic acid
SMILES: CCCCC\C=C/C=C\CCCCCCCCC(O)=O
Compound: isofetamid
SMILES: CC(C)Oc1ccc(C(=O)C(C)(C)NC(=O)c2sccc2C)c(C)c1
Compound: dihomolinoleate
SMILES: CCCCC\C=C/C=C\CCCCCCCCC([O-])=O
Compound: pyroglutamylglycine
SMILES: C([C@H]1NC(CC1)=O)(=O)NCC(O)=O
Compound: fluopyram
SMILES: FC(F)(F)c1cnc(CCNC(=O)c2ccccc2C(F)(F)F)c(Cl)c1
Compound: 7-methyloctyl hydrogen sulfate
SMILES: CC(C)CCCCCCOS(O)(=O)=O
Compound: (3E)-dec-3-en-1-yl hydrogen sulfate
SMILES: CCCCCC\C=C\CCOS(O)(=O)=O
Compound: (3Z)-9-methyldec-3-en-1-yl hydrogen sulfate
SMILES: CC(C)CCCC\C=C/CCOS(O)(=O)=O
Compound: chrysopine
SMILES: NC(=O)CC[C@@H]1NCC2(OC[C@@H](O)[C@@H](O)[C@@H]2O)OC1=O
Compound: alpha-chrysopine
SMILES: NC(=O)CC[C@@H]1NC[C@@]2(OC[C@@H](O)[C@@H](O)[C@@H]2O)OC1=O
Compound: beta-chrysopine
SMILES: NC(=O)CC[C@@H]1NC[C@]2(OC[C@@H](O)[C@@H](O)[C@@H]2O)OC1=O
Compound: (4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate
SMILES: CC\C=C/C\C=C/CCCOS(O)(=O)=O
Compound: (3Z)-dodec-3-en-1-yl hydrogen sulfate
SMILES: CCCCCCCC\C=C/CCOS(O)(=O)=O
Compound: (3Z)-dec-3-en-1-ylsulfamic acid
SMILES: CCCCCC\C=C/CCNS(O)(=O)=O
Compound: (3Z,6Z)-dodeca-3,6-dien-1-ylsulfamic acid
SMILES: CCCCC\C=C/C\C=C/CCNS(O)(=O)=O
Compound: decylsulfamic acid
SMILES: CCCCCCCCCCNS(O)(=O)=O
Compound: nonylsulfamic acid
SMILES: CCCCCCCCCNS(O)(=O)=O
Compound: (R)-lipoate
SMILES: [O-]C(=O)CCCC[C@@H]1CCSS1
Compound: octylsulfamic acid
SMILES: CCCCCCCCNS(O)(=O)=O
Compound: polymyxin B1
SMILES: CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
Compound: (9-methyldecyl)sulfamic acid
SMILES: CC(C)CCCCCCCCNS(O)(=O)=O
Compound: (R)-lipoyl-AMP(1-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O
Compound: (R)-dihydrolipoate
SMILES: [O-]C(=O)CCCC[C@@H](S)CCS
Compound: (R)-lipoamide
SMILES: NC(=O)CCCC[C@@H]1CCSS1
Compound: (8-methylnonyl)sulfamic acid
SMILES: CC(C)CCCCCCCNS(O)(=O)=O
Compound: (R)-S(6)-acetyldihydrolipoamide
SMILES: CC(=O)S[C@@H](CCS)CCCCC(N)=O
Compound: N-[9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILES: Cn1cc(C(=O)Nc2cccc3C4CCC(C4=C(Cl)Cl)c23)c(n1)C(F)F
Compound: (7-methyloctyl)sulfamic acid
SMILES: CC(C)CCCCCCNS(O)(=O)=O
Compound: coprogen
SMILES: C(CN(C(/C=C(/CCO)\C)=O)[O-])C[C@@H](C(=O)OCC/C(/C)=C/C(=O)N([O-])CCC[C@@]1(NC([C@](CCCN(C(/C=C(/CCO)\C)=O)[O-])(NC1=O)[H])=O)[H])NC(C)=O.[Fe+3]
Compound: (1R,4S)-benzovindiflupyr
SMILES: Nc1cccc2[C@H]3CC[C@H](C3=C(Cl)Cl)c12
Compound: 2,6-dimethylheptan-1-ol
SMILES: CC(C)CCCC(C)CO
Compound: (1S,4R)-benzovindiflupyr
SMILES: Cn1cc(C(=O)Nc2cccc3[C@@H]4CC[C@@H](C4=C(Cl)Cl)c23)c(n1)C(F)F
Compound: bixafen
SMILES: Cn1cc(C(=O)Nc2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)c(n1)C(F)F
Compound: 2,6-dimethylheptyl sulfate
SMILES: CC(C)CCCC(C)COS([O-])(=O)=O
Compound: 2,6-dimethylheptyl hydrogen sulfate
SMILES: CC(C)CCCC(C)COS(O)(=O)=O
Compound: (2S)-2,6-dimethylheptyl hydrogen sulfate
SMILES: CC(C)CCC[C@H](C)COS(O)(=O)=O
Compound: (2R)-2,6-dimethylheptyl hydrogen sulfate
SMILES: CC(C)CCC[C@@H](C)COS(O)(=O)=O
Compound: (4R)-4,8-dimethylnonyl hydrogen sulfate
SMILES: CC(C)CCC[C@@H](C)CCCOS(O)(=O)=O
Compound: fluxapyroxad
SMILES: Cn1cc(C(=O)Nc2ccccc2-c2cc(F)c(F)c(F)c2)c(n1)C(F)F
Compound: (3S,4E)-3-methyldec-4-en-1-yl hydrogen sulfate
SMILES: CCCCC\C=C\[C@@H](C)CCOS(O)(=O)=O
Compound: (3Z)-dec-3-en-1-yl hydrogen sulfate
SMILES: CCCCCC\C=C/CCOS(O)(=O)=O
Compound: (3Z,6Z)-dodeca-3,6-dien-1-yl hydrogen sulfate
SMILES: CCCCC\C=C/C\C=C/CCOS(O)(=O)=O
Compound: (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl hydrogen sulfate
SMILES: CC\C=C/C\C=C/C\C=C/CCOS(O)(=O)=O
Compound: 5-chloro-1,3-dimethyl-N-(1,1,3-trimethyl-1,3-dihydro-2-benzofuran-4-yl)pyrazole-4-carboxamide
SMILES: CC1OC(C)(C)c2cccc(NC(=O)c3c(C)nn(C)c3Cl)c12
Compound: (S)-furametpyr
SMILES: C[C@@H]1OC(C)(C)c2cccc(NC(=O)c3c(C)nn(C)c3Cl)c12
Compound: decyl hydrogen sulfate
SMILES: CCCCCCCCCCOS(O)(=O)=O
Compound: octyl hydrogen sulfate
SMILES: CCCCCCCCOS(O)(=O)=O
Compound: (R)-furametpyr
SMILES: C[C@H]1OC(C)(C)c2cccc(NC(=O)c3c(C)nn(C)c3Cl)c12
Compound: desferricoprogen
SMILES: CC(=O)N[C@@H](CCCN(O)C(=O)\C=C(/C)CCO)C(=O)OCC\C(C)=C\C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)\C=C(/C)CCO)NC1=O
Compound: desferricoprogen(3-)
SMILES: CC(=O)N[C@@H](CCCN([O-])C(=O)\C=C(/C)CCO)C(=O)OCC\C(C)=C\C(=O)N([O-])CCC[C@@H]1NC(=O)[C@H](CCCN([O-])C(=O)\C=C(/C)CCO)NC1=O
Compound: 3-(difluoromethyl)-N-(9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl)-1-methylpyrazole-4-carboxamide
SMILES: CC(C)C1C2CCC1c1c2cccc1NC(=O)c1cn(C)nc1C(F)F
Compound: syn-(1R,4S,9R)-isopyrazam
SMILES: CC(C)[C@@H]1[C@H]2CC[C@@H]1c1c2cccc1NC(=O)c1cn(C)nc1C(F)F
Compound: anti-(1R,4S,9S)-isopyrazam
SMILES: CC(C)[C@H]1[C@H]2CC[C@@H]1c1c2cccc1NC(=O)c1cn(C)nc1C(F)F
Compound: syn-(1S,4R,9S)-isopyrazam
SMILES: CC(C)[C@H]1[C@@H]2CC[C@H]1c1c2cccc1NC(=O)c1cn(C)nc1C(F)F
Compound: anti-(1S,4R,9R)-isopyrazam
SMILES: CC(C)[C@@H]1[C@@H]2CC[C@H]1c1c2cccc1NC(=O)c1cn(C)nc1C(F)F
Compound: 5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide
SMILES: CC(C)CC(C)c1ccccc1NC(=O)c1c(C)nn(C)c1F
Compound: (S)-penflufen
SMILES: CC(C)C[C@H](C)c1ccccc1NC(=O)c1c(C)nn(C)c1F
Compound: (R)-penflufen
SMILES: CC(C)C[C@@H](C)c1ccccc1NC(=O)c1c(C)nn(C)c1F
Compound: Delta(1),Delta(7)-dafachronic acid
SMILES: C[C@H](CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Compound: 1-methyl-N-[2-(4-methylpentan-2-yl)-3-thienyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILES: CC(C)CC(C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F
Compound: (S)-penthiopyrad
SMILES: CC(C)C[C@H](C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F
Compound: (R)-penthiopyrad
SMILES: CC(C)C[C@@H](C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F
Compound: (25S)-3alpha-hydroxy-5alpha-cholest-7-en-26-oic acid
SMILES: C[C@H](CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: elisidepsin
SMILES: CC[C@H](C)CCC(=O)N[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)\C(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](NC1=O)[C@@H](C)CC)C(C)C)=C\C)C(C)C
Compound: (5,6-dimethyl-1,10-phenanthroline)(1S,2S-diaminocyclohexane)platinum(II)(2+)
SMILES: Cc1c(C)c2ccc[n+]3c2c2[n+](cccc12)[Pt--]31[NH2+][C@H]2CCCC[C@@H]2[NH2+]1
Compound: 1,4-bis(diphospho)-1D-myo-inositol tetrakisphosphate
SMILES: OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O
Compound: adenosine 5'-hexadecylphosphate
SMILES: CCCCCCCCCCCCCCCCOP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: Ala-Eth
SMILES: CCSCC[C@H](NC(=O)[C@H](C)N)C(O)=O
Compound: acrivastine
SMILES: Cc1ccc(cc1)C(=C/CN1CCCC1)\c1cccc(\C=C\C(O)=O)n1
Compound: (3R)-3-amino-3-phenylpropanoyl-CoA
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[C@@H](N)c1ccccc1
Compound: (2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoic acid
SMILES: CC(C)C(=O)\C=C/C=C(/O)C(O)=O
Compound: N-{2-[1,1'-bi(cyclopropyl)-2-yl]phenyl}-3-(difluoromethyl)-1-methyl-1pyrazole-4-carboxamide
SMILES: Cn1cc(C(=O)Nc2ccccc2C2CC2C2CC2)c(n1)C(F)F
Compound: 4-hydroxysphing-8-enine(1+)
SMILES: CCCCCCCCC\C=C\CCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO
Compound: cis-(1R,2R)-sedaxane
SMILES: Cn1cc(C(=O)Nc2ccccc2[C@@H]2C[C@@H]2C2CC2)c(n1)C(F)F
Compound: cis-(1S,2S)-sedaxane
SMILES: Cn1cc(C(=O)Nc2ccccc2[C@H]2C[C@H]2C2CC2)c(n1)C(F)F
Compound: trans-(1S,2R)-sedaxane
SMILES: Cn1cc(C(=O)Nc2ccccc2[C@@H]2C[C@H]2C2CC2)c(n1)C(F)F
Compound: trans-(1R,2S)-sedaxane
SMILES: Cn1cc(C(=O)Nc2ccccc2[C@H]2C[C@@H]2C2CC2)c(n1)C(F)F
Compound: coumoxystrobin
SMILES: CCCCc1c(C)c2ccc(OCc3ccccc3\C(=C/OC)C(=O)OC)cc2oc1=O
Compound: enoxastrobin
SMILES: CO\C=C(\C(=O)OC)c1ccccc1CO\N=C(/C)\C=C\c1ccc(Cl)cc1
Compound: flufenoxystrobin
SMILES: CO\C=C(\C(=O)OC)c1ccccc1COc1ccc(cc1Cl)C(F)(F)F
Compound: picoxystrobin
SMILES: CO\C=C(\C(=O)OC)c1ccccc1COc1cccc(n1)C(F)(F)F
Compound: desferrialbomycin delta1
SMILES: CC(=O)N(O)CCC[C@H](N)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)[C@H]1S[C@H]([C@H](O)[C@H]1O)n1ccc(=O)n(C)c1=O)C(O)=O
Compound: desferrialbomycin delta2
SMILES: CC(=O)N(O)CCC[C@H](N)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)[C@H]1S[C@H]([C@H](O)[C@H]1O)n1ccc(=NC(N)=O)n(C)c1=O)C(O)=O
Compound: desferrialbomycin epsilon
SMILES: CC(=O)N(O)CCC[C@H](N)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)[C@H]1S[C@H]([C@H](O)[C@H]1O)n1ccc(=N)n(C)c1=O)C(O)=O
Compound: pyraoxystrobin
SMILES: CO\C=C(\C(=O)OC)c1ccccc1COc1cc(nn1C)-c1ccc(Cl)cc1
Compound: 1-stearoylglycerone 3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O
Compound: desferrialbomycin delta1(3-)
SMILES: CC(=O)N([O-])CCC[C@H](N)C(=O)N[C@@H](CCCN([O-])C(C)=O)C(=O)N[C@@H](CCCN([O-])C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)[C@H]1S[C@H]([C@H](O)[C@H]1O)n1ccc(=O)n(C)c1=O)C(O)=O
Compound: albomycin delta1
SMILES: CC(=O)N1CCC[C@H](N)C(=O)N[C@H]2CCCN(O[Fe](O1)ON(CCC[C@H](NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)[C@H]1S[C@H]([C@H](O)[C@H]1O)n1ccc(=O)n(C)c1=O)C(O)=O)C(C)=O)C(C)=O
Compound: 2-{2-[(2,5-dimethylphenoxy)methyl]phenyl}-2-methoxy-N-methylacetamide
SMILES: CNC(=O)C(OC)c1ccccc1COc1cc(C)ccc1C
Compound: (R)-mandestrobin
SMILES: CNC(=O)[C@H](OC)c1ccccc1COc1cc(C)ccc1C
Compound: (S)-mandestrobin
SMILES: CNC(=O)[C@@H](OC)c1ccccc1COc1cc(C)ccc1C
Compound: pyrametostrobin
SMILES: CON(C(=O)OC)c1ccccc1COc1c(C)c(nn1C)-c1ccccc1
Compound: triclopyricarb
SMILES: CON(C(=O)OC)c1ccccc1COc1nc(Cl)c(Cl)cc1Cl
Compound: desferrialbomycin delta2(3-)
SMILES: CC(=O)N([O-])CCC[C@H](N)C(=O)N[C@@H](CCCN([O-])C(C)=O)C(=O)N[C@@H](CCCN([O-])C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)[C@H]1S[C@H]([C@H](O)[C@H]1O)n1ccc(=NC(N)=O)n(C)c1=O)C(O)=O
Compound: albomycin delta2
SMILES: CC(=O)N1CCC[C@H](N)C(=O)N[C@H]2CCCN(O[Fe](O1)ON(CCC[C@H](NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)[C@H]1S[C@H]([C@H](O)[C@H]1O)n1cc\c(=N/C(N)=O)n(C)c1=O)C(O)=O)C(C)=O)C(C)=O
Compound: desferrialbomycin epsilon(3-)
SMILES: CC(=O)N([O-])CCC[C@H](N)C(=O)N[C@@H](CCCN([O-])C(C)=O)C(=O)N[C@@H](CCCN([O-])C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)[C@H]1S[C@H]([C@H](O)[C@H]1O)n1ccc(=N)n(C)c1=O)C(O)=O
Compound: albomycin epsilon
SMILES: CC(=O)N1CCC[C@H](N)C(=O)N[C@H]2CCCN(O[Fe](O1)ON(CCC[C@H](NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)[C@H]1S[C@H]([C@H](O)[C@H]1O)n1ccc(=N)n(C)c1=O)C(O)=O)C(C)=O)C(C)=O
Compound: dimoxystrobin
SMILES: CNC(=O)C(=N\OC)\c1ccccc1COc1cc(C)ccc1C
Compound: fenaminstrobin
SMILES: CNC(=O)C(=N\OC)\c1ccccc1CO\N=C(/C)\C=C\c1c(Cl)cccc1Cl
Compound: methyl 2-hydroxypropionate
SMILES: COC(=O)C(C)O
Compound: methyl (S)-lactate
SMILES: COC(=O)[C@H](C)O
Compound: Mo(VI)(=O)(=S)(OH)-molybdopterin cofactor
SMILES: [H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-](O)(=O)(=S)S1)[C@@H](COP(O)(O)=O)O2)C(=O)NC(N)=N3
Compound: beta-D-galactosyl-(1<->1')-sphinganine(1+)
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: beta-D-galactosyl-(1<->1')-sphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)
SMILES: CCCC(=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)CCC
Compound: 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol)
SMILES: CCCC(=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
Compound: 1D-myo-inositol 3,4-biphosphate(4-)
SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O
Compound: 1D-myo-inositol 1,3-biphosphate(4-)
SMILES: 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
Compound: 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1D-myo-inositol 3,4,5-triphosphate)(7-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: N-(2-hydroxyhexanoyl)sphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)C(O)CCCC
Compound: N-(2-hydroxyhexanoyl)-beta-D-galactosylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)CCCC
Compound: N-(2-hydroxyhexanoyl)sphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCC
Compound: 5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione
SMILES: N1(C(C(C2=CC=C(OC3=CC=CC=C3)C=C2)(C)OC1=O)=O)NC4=CC=CC=C4
Compound: N-hexanoyl-beta-D-galactosylsphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCC
Compound: (R)-famoxadone
SMILES: N1(C([C@](C2=CC=C(OC3=CC=CC=C3)C=C2)(C)OC1=O)=O)NC4=CC=CC=C4
Compound: fluoxastrobin
SMILES: CO\N=C(\C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F
Compound: N-(2-hydroxyhexanoyl)-beta-D-galactosylsphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)CCCC
Compound: fenamidone
SMILES: CSC1=N[C@](C)(C(=O)N1Nc1ccccc1)c1ccccc1
Compound: N-(hexadecanoyl)-beta-D-galactosylsphingosine
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: 14-methylhexadecasphingosine(1+)
SMILES: CCC(C)CCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO
Compound: pyribencarb
SMILES: COC(=O)NCc1cc(ccc1Cl)C(\C)=N\OCc1cccc(C)n1
Compound: (-)-trans-pinocarveol
SMILES: CC1(C)[C@H]2C[C@@H]1C(=C)[C@H](O)C2
Compound: papuamide B
SMILES: CC[C@@H](C)\C=C(/C)\C=C/[C@@H](O)[C@](C)(O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](COC)NC1=O)[C@@H](C)O)[C@H](OC)c1ccc(O)cc1)C(C)C
Compound: tebufloquin
SMILES: CC(=O)Oc1c(C)c(C)nc2c(F)cc(cc12)C(C)(C)C
Compound: filipin III
SMILES: CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)\C(C)=C\C=C\C=C\C=C\C=C\[C@H](O)[C@@H](C)OC1=O
Compound: (R)-oxathiapiprolin
SMILES: Cc1cc(nn1CC(=O)N1CCC(CC1)c1nc(cs1)C1=NO[C@H](C1)c1c(F)cccc1F)C(F)(F)F
Compound: Polythiazide
SMILES: CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(cc2S1(=O)=O)S(N)(=O)=O
Compound: (S)-oxathiapiprolin
SMILES: Cc1cc(nn1CC(=O)N1CCC(CC1)c1nc(cs1)C1=NO[C@@H](C1)c1c(F)cccc1F)C(F)(F)F
Compound: 1-(4-{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone
SMILES: Cc1cc(nn1CC(=O)N1CCC(CC1)c1nc(cs1)C1=NOC(C1)c1c(F)cccc1F)C(F)(F)F
Compound: 1-O-(alpha-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]phytosphingosine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
Compound: juvenile hormone III carboxylate
SMILES: C\C(CC[C@H]1OC1(C)C)=C/CC\C(C)=C\C([O-])=O
Compound: hypothemycin
SMILES: COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O
Compound: (2E,6E)-farnesoate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\C([O-])=O
Compound: flutianil
SMILES: COc1ccccc1N1CCS\C1=C(/Sc1cc(ccc1F)C(F)(F)F)C#N
Compound: didecanoylphosphatidate(2-)
SMILES: CCCCCCCCCC(=O)OCC(COP([O-])([O-])=O)OC(=O)CCCCCCCCC
Compound: 3-iodoprop-2-yn-1-yl butylcarbamate
SMILES: CCCCNC(=O)OCC#CI
Compound: ferriheme a3
SMILES: C1=2N3C(C=C4N5=C(C=C6N7C(=CC8=N(C(=C1)C(=C8CCC(O)=O)C([H])=O)[Fe+]735)C(=C6C)CCC(O)=O)C(=C4C)C=C)=C(C2C)[C@H](CCCC(C)CCCC(CCCC(C)C)C)O
Compound: ferriheme a3(1-)
SMILES: C1=2N3C(C=C4N5=C(C=C6N7C(=CC8=N(C(=C1)C(=C8CCC([O-])=O)C([H])=O)[Fe+]735)C(=C6C)CCC([O-])=O)C(=C4C)C=C)=C(C2C)[C@H](CCCC(C)CCCC(CCCC(C)C)C)O
Compound: 3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate
SMILES: CC1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1
Compound: (R)-piperalin
SMILES: C[C@@H]1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1
Compound: (S)-piperalin
SMILES: C[C@H]1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1
Compound: 3,4-dichlorobenzoate
SMILES: [O-]C(=O)c1ccc(Cl)c(Cl)c1
Compound: 1-stearoyl-2-arachidonoylglycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-stearoyl-2-arachidonoylphosphatidate(2-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: Pomiferin
SMILES: CC(C)=CCc1c(O)c2c(occ(-c3ccc(O)c(O)c3)c2=O)c2C=CC(C)(C)Oc12
Compound: N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide
SMILES: C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)S(=O)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O)C([O-])=O
Compound: 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine
SMILES: CC(CN1CCCCC1)Cc1ccc(cc1)C(C)(C)C
Compound: N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine
SMILES: C[N+](C)(C)[C@@H](Cc1c[nH]c([Se]C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O)n1)C([O-])=O
Compound: (R)-fenpropidin
SMILES: C[C@@H](CN1CCCCC1)Cc1ccc(cc1)C(C)(C)C
Compound: (S)-fenpropidin
SMILES: C[C@H](CN1CCCCC1)Cc1ccc(cc1)C(C)(C)C
Compound: (2S,6S)-4-dodecyl-2,6-dimethylmorpholine
SMILES: CCCCCCCCCCCCN1CC(C)OC(C)C1
Compound: cis-4-dodecyl-2,6-dimethylmorpholine
SMILES: CCCCCCCCCCCCN1C[C@H](C)O[C@H](C)C1
Compound: 4-dodecyl-2,5-dimethylmorpholine
SMILES: CCCCCCCCCCCCN1CC(C)OCC1C
Compound: Ponalactone A
SMILES: CC(C)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O
Compound: (2R,6R)-4-dodecyl-2,6-dimethylmorpholine
SMILES: CCCCCCCCCCCCN1C[C@@H](C)O[C@H](C)C1
Compound: (2R,5R)-4-dodecyl-2,5-dimethylmorpholine
SMILES: CCCCCCCCCCCCN1C[C@@H](C)OC[C@H]1C
Compound: oritavancin bisphosphate
SMILES: OP(O)(O)=O.OP(O)(O)=O.CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(NCc3ccc(cc3)-c3ccc(Cl)cc3)[C@@H](O)[C@H](C)O1)c(Cl)c2
Compound: (2R,5S)-4-dodecyl-2,5-dimethylmorpholine
SMILES: CCCCCCCCCCCCN1C[C@@H](C)OC[C@@H]1C
Compound: (2S,5R)-4-dodecyl-2,5-dimethylmorpholine
SMILES: CCCCCCCCCCCCN1C[C@H](C)OC[C@H]1C
Compound: dioleoylphosphatidate(2-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: olodaterol hydrochloride
SMILES: Cl.COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1
Compound: olodaterol(1+)
SMILES: COc1ccc(CC(C)(C)[NH2+]C[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1
Compound: vorapaxar sulfate
SMILES: OS(O)(=O)=O.CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c2ccc(cn2)-c2cccc(F)c2)C1
Compound: vorapaxar(1+)
SMILES: CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c2ccc(c[nH+]2)-c2cccc(F)c2)C1
Compound: ovothiol A
SMILES: Cn1cnc(S)c1C[C@H](N)C(O)=O
Compound: 1,2 ditetradecanoylglycerol
SMILES: CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC
Compound: 1,2-dimyrsitoylphosphatidate(2-)
SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC
Compound: eprazinone(2+)
SMILES: CCOC(C[NH+]1CC[NH+](CC(C)C(=O)c2ccccc2)CC1)c1ccccc1
Compound: pent-2-enoyl-CoA(4-)
SMILES: CCC=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: tedizolid phosphate
SMILES: C1=C(C=CC(=C1F)C2=CN=C(C=C2)C=3N=NN(N3)C)N4C(O[C@H](C4)COP(O)(=O)O)=O
Compound: fenpyrazamine
SMILES: CC(C)n1n(C(=O)SCC=C)c(N)c(-c2ccccc2C)c1=O
Compound: Populin
SMILES: C=1(O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(C3=CC=CC=C3)=O)O2)O)O)O)C(=CC=CC1)CO
Compound: (R)-orciprenaline
SMILES: CC(C)NC[C@H](O)c1cc(O)cc(O)c1
Compound: (S)-orciprenaline
SMILES: CC(C)NC[C@@H](O)c1cc(O)cc(O)c1
Compound: (R)-orciprenaline sulfate
SMILES: OS(O)(=O)=O.CC(C)NC[C@H](O)c1cc(O)cc(O)c1.CC(C)NC[C@H](O)c1cc(O)cc(O)c1
Compound: 12-HPE(8,10,14)TrE(1-)
SMILES: CCCCC\C=C/CC(OO)\C=C\C=C/CCCCCCC([O-])=O
Compound: triazoxide
SMILES: [O-][n+]1nc(nc2ccc(Cl)cc12)-n1ccnc1
Compound: 14-HPDHE(1-)
SMILES: CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O
Compound: (S)-orciprenaline sulfate
SMILES: OS(O)(=O)=O.CC(C)NC[C@@H](O)c1cc(O)cc(O)c1.CC(C)NC[C@@H](O)c1cc(O)cc(O)c1
Compound: (S)-orciprenaline(1+)
SMILES: CC(C)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1
Compound: Poriferasterol
SMILES: CC[C@H](C(C)C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: (R)-orciprenaline(1+)
SMILES: CC(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1
Compound: tecloftalam
SMILES: OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(Cl)c1Cl
Compound: 10-HPO(6,8,12)TrE(1-)
SMILES: CCCCC\C=C/CC(OO)\C=C\C=C/CCCCC([O-])=O
Compound: 12(R)-HETE(1-)
SMILES: CCCCC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/CCCC([O-])=O
Compound: 8-HPETE methyl ester
SMILES: CCCCC\C=C/C\C=C/C=C/C(C\C=C/CCCC(=O)OC)OO
Compound: metrafenone
SMILES: COc1ccc(Br)c(C)c1C(=O)c1c(C)cc(OC)c(OC)c1OC
Compound: pyriofenone
SMILES: COc1cc(C)c(C(=O)c2c(C)c(Cl)cnc2OC)c(OC)c1OC