MonarchInit/C3PO huggingface dataset:
Compound: chlorophyllide a(2-)
SMILES: CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2
Compound: divinyl chlorophyllide a(2-)
SMILES: COC(=O)[C-]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC([O-])=O)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61
Compound: protochlorophyllide(2-)
SMILES: CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6C(CCC([O-])=O)=C(C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2
Compound: eliglustat tartrate
SMILES: O[C@H]([C@@H](O)C(O)=O)C(O)=O.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1
Compound: benzamidoxime
SMILES: NC(=NO)c1ccccc1
Compound: eliglustat(1+)
SMILES: CCCCCCCC(=O)N[C@H](C[NH+]1CCCC1)[C@H](O)c1ccc2OCCOc2c1
Compound: chlorophyllide b(2-)
SMILES: CCC1=C(C=O)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2
Compound: 7(1)-hydroxychlorophyllide a(2-)
SMILES: CCC1=C(CO)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2
Compound: N-stearoylsphingosine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-icosanoylsphingosine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-lignoceroylsphingosine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-hexacosanoylsphingosine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-(2-hydroxyhexacosanoyl)sphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-octacosanoylsphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: 2,6-dimethyl-4-tridecylmorpholine
SMILES: CCCCCCCCCCCCCN1CC(C)OC(C)C1
Compound: 2-sec-butyl-4,6-dinitrophenyl 3-methylbut-2-enoate
SMILES: CCC(C)c1cc(cc(c1OC(=O)C=C(C)C)[N+]([O-])=O)[N+]([O-])=O
Compound: (R)-binapacryl
SMILES: CC[C@@H](C)c1cc(cc(c1OC(=O)C=C(C)C)[N+]([O-])=O)[N+]([O-])=O
Compound: 2,6-dimethyl-4-undecylmorpholine
SMILES: CCCCCCCCCCCN1CC(C)OC(C)C1
Compound: porphyrin
SMILES: c1cc2cc3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3
Compound: 2,6-dimethyl-4-tetradecylmorpholine
SMILES: CCCCCCCCCCCCCCN1CC(C)OC(C)C1
Compound: (S)-binapacryl
SMILES: CC[C@H](C)c1cc(cc(c1OC(=O)C=C(C)C)[N+]([O-])=O)[N+]([O-])=O
Compound: 3-vinylbacteriochlorophyllide a(2-)
SMILES: CC[C@@H]1[C@@H](C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2
Compound: 2,4-dinitro-6-(octan-2-yl)phenyl (E)-but-2-enoate
SMILES: CCCCCCC(C)c1cc(cc(c1OC(=O)\C=C\C)[N+]([O-])=O)[N+]([O-])=O
Compound: (R)-meptyldinocap
SMILES: CCCCCC[C@@H](C)c1cc(cc(c1OC(=O)\C=C\C)[N+]([O-])=O)[N+]([O-])=O
Compound: 7(1)-hydroxychlorophyll a(1-)
SMILES: CCC1=C(CO)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2
Compound: (S)-meptyldinocap
SMILES: CCCCCC[C@H](C)c1cc(cc(c1OC(=O)\C=C\C)[N+]([O-])=O)[N+]([O-])=O
Compound: D-galactaro-1,5-lactone(1-)
SMILES: O[C@H]1[C@@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O
Compound: D-glucaro-1,5-lactone(1-)
SMILES: O[C@H]1[C@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O
Compound: 2,5-diformylfuran
SMILES: O=Cc1ccc(C=O)o1
Compound: 2-(dihydroxymethyl)-5-formylfuran
SMILES: OC(O)c1ccc(C=O)o1
Compound: 5-formyl-2-furoate
SMILES: [O-]C(=O)c1ccc(C=O)o1
Compound: 5-(dihydroxymethyl)-2-furoate
SMILES: OC(O)c1ccc(o1)C([O-])=O
Compound: furan-2,5-dicarboxylate
SMILES: [O-]C(=O)c1ccc(o1)C([O-])=O
Compound: Porritoxin
SMILES: COc1c(C)c(OCC=C(C)C)cc2c1COCCNC2=O
Compound: silthiofam
SMILES: Cc1sc(c(C(=O)NCC=C)c1C)[Si](C)(C)C
Compound: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile
SMILES: Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F
Compound: (R)-fipronil
SMILES: Nc1c([S@@+]([O-])C(F)(F)F)c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N
Compound: (S)-fipronil
SMILES: Nc1c([S@+]([O-])C(F)(F)F)c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N
Compound: ametoctradin
SMILES: CCCCCCCCc1c(CC)nc2ncnn2c1N
Compound: Portulacaxanthin I
SMILES: O[C@@H]1C[C@@H](C([O-])=O)\[N+](C1)=C/C=C1C[C@H](NC(=C\1)C(O)=O)C(O)=O
Compound: G-573
SMILES: C[C@H](O)CONC(=O)c1oc2c(F)cncc2c1Nc1ccc(I)cc1F
Compound: GDC-0879
SMILES: OCCn1cc(c(n1)-c1ccncc1)-c1ccc2\C(CCc2c1)=N\O
Compound: MS-417
SMILES: COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1
Compound: 4-(phosphooxymethyl)-2-furancarboxaldehyde(2-)
SMILES: [O-]P([O-])(=O)OCc1coc(C=O)c1
Compound: Portulacaxanthin II
SMILES: OC(=O)[C@H](Cc1ccc(O)cc1)\N=C/C=C1C[C@H](NC(=C\1)C(O)=O)C(O)=O
Compound: ovothiol B
SMILES: CN[C@@H](Cc1c(S)ncn1C)C(O)=O
Compound: ovothiol C
SMILES: CN(C)[C@@H](Cc1c(S)ncn1C)C(O)=O
Compound: 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)(7-)
SMILES: CCCCCCCC(=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)CCCCCCC
Compound: 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-)
SMILES: CCCCCCCC(=O)OC[C@H](COP([O-])(=O)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)OC(=O)CCCCCCC
Compound: S-(5-histidyl)cysteine sulfoxide
SMILES: N[C@@H](Cc1nc[nH]c1S(=O)C[C@H](N)C(O)=O)C(O)=O
Compound: 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-)
SMILES: CCCCCCCC(=O)OC[C@H](COP([O-])(=O)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)OC(=O)CCCCCCC
Compound: Portulacaxanthin III
SMILES: OC(=O)C\N=C/C=C1C[C@H](NC(=C\1)C(O)=O)C(O)=O
Compound: 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)(7-)
SMILES: CCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC
Compound: 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)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)OC(=O)CCCCCCCCCCCCCCC
Compound: 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)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)OC(=O)CCCCCCCCCCCCCCC
Compound: (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(O)=O
Compound: gamma-glutamyltyramine zwitterion
SMILES: [NH3+][C@@H](CCC(=O)NCCc1ccc(O)cc1)C([O-])=O
Compound: (E)-dimethomorph
SMILES: COc1ccc(cc1OC)C(=C\C(=O)N1CCOCC1)\c1ccc(Cl)cc1
Compound: (Z)-dimethomorph
SMILES: COc1ccc(cc1OC)C(=C/C(=O)N1CCOCC1)\c1ccc(Cl)cc1
Compound: flumorph
SMILES: COc1ccc(cc1OC)C(=CC(=O)N1CCOCC1)c1ccc(F)cc1
Compound: (Z)-flumorph
SMILES: COc1ccc(cc1OC)C(=C/C(=O)N1CCOCC1)\c1ccc(F)cc1
Compound: Portulal
SMILES: C[C@@H]1C[C@@]2(CC(C)=CCC[C@@H]2[C@@]1(CO)CC\C(CO)=C\CO)C=O
Compound: (E)-flumorph
SMILES: COc1ccc(cc1OC)C(=C\C(=O)N1CCOCC1)\c1ccc(F)cc1
Compound: [5-(ammoniomethyl)-3-furyl]methyl phosphate(1-)
SMILES: [NH3+]Cc1cc(COP([O-])([O-])=O)co1
Compound: CD532
SMILES: C(=O)(NC1=CC=C(C=C1)NC2=NC=CC(=N2)NC3=NNC(=C3)C4CCCC4)NC5=CC=CC(=C5)C(F)(F)F
Compound: 3,6-anhydro-alpha-L-galactopyranose
SMILES: O1[C@@]2([C@H]([C@@]([C@@H]([C@@H]1O)O)([H])OC2)O)[H]
Compound: 2-hydroxy-5-methyl-1-naphthoic acid
SMILES: Cc1cccc2c(C(O)=O)c(O)ccc12
Compound: 3,6-anhydro-L-galactonate
SMILES: O[C@@H]([C@@H]1OC[C@H](O)[C@H]1O)C([O-])=O
Compound: 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
Compound: iminoarginine(1+)
SMILES: NC(=[NH2+])NCCCC(=[NH2+])C([O-])=O
Compound: 4-(5-O-phospho-beta-D-ribofuranosyl)phenol
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)c1ccc(O)cc1
Compound: 2-isopropyl-6-methyl-4-pyrimidinone
SMILES: CC(C)c1nc(=O)cc(C)[nH]1
Compound: N,N-didesmethylvenlafaxine
SMILES: COc1ccc(cc1)C(CN)C1(O)CCCCC1
Compound: metamitron-desamino
SMILES: Cc1nnc(-c2ccccc2)c(=O)[nH]1
Compound: metribuzin-diketo
SMILES: CC(C)(C)c1n[nH]c(=O)n(N)c1=O
Compound: alachlor ESA
SMILES: CCc1cccc(CC)c1N(COC)C(=O)CS(O)(=O)=O
Compound: alachlor OXA
SMILES: CCc1cccc(CC)c1N(COC)C(=O)C(O)=O
Compound: acetochlor OXA
SMILES: CCOCN(C(=O)C(O)=O)c1c(C)cccc1CC
Compound: acetochlor ESA
SMILES: CCOCN(C(=O)CS(O)(=O)=O)c1c(C)cccc1CC
Compound: thifensulfuron-methyl
SMILES: S1C=CC(=C1C(OC)=O)S(NC(=O)NC=2N=C(N=C(N2)OC)C)(=O)=O
Compound: trinexapac
SMILES: C/1(\C(CC(CC1=O)C(O)=O)=O)=C(\C2CC2)/O
Compound: 5-methyl-1H-benzotriazole
SMILES: Cc1ccc2[nH]nnc2c1
Compound: N(4)-acetylsulfadimethoxine
SMILES: COc1cc(OC)nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)n1
Compound: N(4)-acetylsulfamethazine
SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(C)n1
Compound: N(4)-acetylsulfadiazine
SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1
Compound: N(4)-acetylsulfathiazole
SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
Compound: potassium iodide
SMILES: [K+].[I-]
Compound: dimethenamid OXA
SMILES: COCC(C)N(C(=O)C(O)=O)c1c(C)csc1C
Compound: dimethenamide ESA
SMILES: COCC(C)N(C(=O)CS(O)(=O)=O)c1c(C)csc1C
Compound: atrazine-desethyl-2-hydroxy
SMILES: CC(C)Nc1nc(N)nc(O)n1
Compound: diuron-desdimethyl
SMILES: NC(=O)Nc1ccc(Cl)c(Cl)c1
Compound: sulcotrione
SMILES: CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
Compound: diuron-desmethyl
SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1
Compound: N,N-dimethyl-N'-phenylsulfamide
SMILES: CN(C)S(=O)(=O)Nc1ccccc1
Compound: isoproturon-monodemethyl
SMILES: CNC(=O)Nc1ccc(cc1)C(C)C
Compound: fenofibric acid
SMILES: CC(C)(Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1)C(O)=O
Compound: N,N-dimethyl-N'-p-tolylsulfamide
SMILES: CN(C)S(=O)(=O)Nc1ccc(C)cc1
Compound: terbutylazine-2-hydroxy
SMILES: CCNc1nc(O)nc(NC(C)(C)C)n1
Compound: flufenacet ESA
SMILES: CC(C)N(C(=O)CS(O)(=O)=O)c1ccc(F)cc1
Compound: flufenacet OXA
SMILES: CC(C)N(C(=O)C(O)=O)c1ccc(F)cc1
Compound: propachlor ESA
SMILES: CC(C)N(C(=O)CS(O)(=O)=O)c1ccccc1
Compound: simazine-2-hydroxy
SMILES: CCNc1nc(O)nc(NCC)n1
Compound: terbutylazine-desethyl-2-hydroxy
SMILES: CC(C)(C)Nc1nc(N)nc(O)n1
Compound: atenolol acid
SMILES: CC(C)NCC(O)COc1ccc(CC(O)=O)cc1
Compound: chloridazone-desphenyl
SMILES: Nc1cnnc(O)c1Cl
Compound: chloridazone-methyl-desphenyl
SMILES: Cn1ncc(N)c(Cl)c1=O
Compound: ritalinic acid
SMILES: OC(=O)C(C1CCCCN1)c1ccccc1
Compound: metazachlor ESA
SMILES: Cc1cccc(C)c1N(Cn1cccn1)C(=O)CS(O)(=O)=O
Compound: metazachlor OXA
SMILES: Cc1cccc(C)c1N(Cn1cccn1)C(=O)C(O)=O
Compound: dimethachlor ESA
SMILES: COCCN(C(=O)CS(O)(=O)=O)c1c(C)cccc1C
Compound: dimethachlor OXA
SMILES: COCCN(C(=O)C(O)=O)c1c(C)cccc1C
Compound: 2',2'-difluoro-2'-deoxyuridine
SMILES: OC[C@H]1OC(n2ccc(=O)[nH]c2=O)C(F)(F)[C@@H]1O
Compound: fipronil-sulfone
SMILES: Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F
Compound: fipronil-sulfide
SMILES: Nc1c(SC(F)(F)F)c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N
Compound: fipronil-desulfinyl
SMILES: Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)C(F)(F)F
Compound: pradimicin A
SMILES: CN[C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3cc4C(=O)c5c(O)cc(OC)cc5C(=O)c4c(O)c3-c3c(O)c(C(=O)N[C@H](C)C(O)=O)c(C)cc23)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
Compound: 3,5,6-trichloropyridine-2-one
SMILES: Clc1cc(Cl)c(=O)[nH]c1Cl
Compound: perfluoropentanoic acid
SMILES: C(C(C(C(C(O)=O)(F)F)(F)F)(F)F)(F)(F)F
Compound: perfluorohexanoic acid
SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Compound: perfluoroundecanoic acid
SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Compound: 6:2 fluorotelomer unsaturated carboxylic acid
SMILES: C(C(C(F)(F)F)(F)F)(C(C(C(=C(C(O)=O)[H])F)(F)F)(F)F)(F)F
Compound: 8:2 fluorotelomer unsaturated carboxylic acid
SMILES: OC(=O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Compound: azoxystrobin acid
SMILES: CO\C=C(\C(O)=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
Compound: ranitidine-S-oxide
SMILES: CNC(NCCS(=O)Cc1ccc(CN(C)C)o1)=C[N+]([O-])=O
Compound: ranitidine N-oxide
SMILES: CNC(NCCSCc1ccc(CN(C)(C)=O)o1)=C[N+]([O-])=O
Compound: 2'-deoxy-5-hydroxymethyl-CDP
SMILES: Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1
Compound: pradimicin B
SMILES: CN[C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3cc4C(=O)c5c(O)cc(OC)cc5C(=O)c4c(O)c3-c3c(O)c(C(=O)N[C@H](C)C(O)=O)c(C)cc23)[C@H](O)[C@H]1O
Compound: tritosulfuron
SMILES: COc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(n1)C(F)(F)F
Compound: acesulfame
SMILES: CC1=CC(=O)NS(=O)(=O)O1
Compound: foramsulfuron
SMILES: COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1
Compound: neotame
SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NCCC(C)(C)C
Compound: clopidogrel carboxylic acid
SMILES: OC(=O)C(N1CCc2sccc2C1)c1ccccc1Cl
Compound: perfluorooctane sulfonamidoacetic acid
SMILES: OC(=O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Compound: N-methylperfluorooctane sulfonamidoacetic acid
SMILES: CN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Compound: N-ethylperfluorooctane sulfonamidoacetic acid
SMILES: CCN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Compound: perfluorooctyl phosphate
SMILES: OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Compound: metolachlor morpholinone
SMILES: CCc1cccc(C)c1N1C(C)COCC1=O
Compound: pradimicin C
SMILES: COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H](N)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)c5cc(C)c(C(=O)N[C@H](C)C(O)=O)c(O)c5-c4c(O)c3C(=O)c2c1
Compound: ethofumesate-2-keto
SMILES: CC1(C)C(=O)Oc2ccc(OS(C)(=O)=O)cc12
Compound: 2-methyl-4-amino-6-methoxy-s-triazine
SMILES: COc1nc(C)nc(N)n1
Compound: 2-aminosulfonyl-benzoic acid methyl ester
SMILES: COC(=O)c1ccccc1S(N)(=O)=O
Compound: 4-acetamidoantipyrine
SMILES: CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
Compound: isoproturon-didemethyl
SMILES: CC(C)c1ccc(NC(N)=O)cc1
Compound: N'-(2,4-dimethylphenyl)-N-methylformamidine
SMILES: CN=CNc1ccc(C)cc1C
Compound: iooxitalamic acid
SMILES: CC(=O)Nc1c(I)c(C(O)=O)c(I)c(C(=O)NCCO)c1I
Compound: 4,5-dichloro-2-n-octyl-3(2H)-isothiazolone
SMILES: CCCCCCCCn1sc(Cl)c(Cl)c1=O
Compound: galaxolidone
SMILES: CC1C(C)(C)c2cc3C(C)COC(=O)c3cc2C1(C)C
Compound: Pradimicinone I
SMILES: COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O)c5cc(C)c(C(=O)NC(C)C(O)=O)c(O)c5-c4c(O)c3C(=O)c2c1
Compound: propachlor OXA
SMILES: CC(C)N(C(=O)C(O)=O)c1ccccc1
Compound: terbutylazine-desethyl
SMILES: CC(C)(C)Nc1nc(N)nc(Cl)n1
Compound: pethoxamide
SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1
Compound: pinoxaden
SMILES: CCc1cc(C)cc(CC)c1-c1c(OC(=O)C(C)(C)C)n2CCOCCn2c1=O
Compound: N-desmethylvenlafaxine
SMILES: CNCC(c1ccc(OC)cc1)C1(O)CCCCC1
Compound: 4-formylaminoantipyrine
SMILES: Cc1c(NC=O)c(=O)n(-c2ccccc2)n1C
Compound: O-desmethylvenlafaxine
SMILES: CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
Compound: D617
SMILES: CNCCCC(C#N)(C(C)C)c1ccc(OC)c(OC)c1
Compound: N,O-didesmethylvenlafaxine
SMILES: CNCC(c1ccc(O)cc1)C1(O)CCCCC1
Compound: Pradimicinone II
SMILES: COc1cc(O)c2C(=O)c3c(O)c4[C@H](O)[C@@H](O)c5cc(C)c(C(=O)NC(C)C(O)=O)c(O)c5-c4c(O)c3C(=O)c2c1
Compound: atenolol-desisopropyl
SMILES: NCC(O)COc1ccc(CC(N)=O)cc1
Compound: moclobemide
SMILES: Clc1ccc(cc1)C(=O)NCCN1CCOCC1
Compound: (10R,11R)-dihydroxy-10,11-dihydrocarbamazepine
SMILES: NC(=O)N1c2ccccc2[C@@H](O)[C@H](O)c2ccccc12
Compound: diazoxon
SMILES: CCOP(=O)(OCC)Oc1cc(C)nc(n1)C(C)C
Compound: dioxoaminopyrine
SMILES: CN(C)C(=O)C(=O)N(N(C)C(C)=O)c1ccccc1
Compound: neohesperidin dihydrochalcone
SMILES: COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O
Compound: 1-(3-(trifluoromethyl)phenyl)piperazine
SMILES: C1=C(C(F)(F)F)C=CC=C1N2CCNCC2
Compound: 1-benzylpiperazine
SMILES: C(N1CCNCC1)c1ccccc1
Compound: 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine
SMILES: C[C@H]1OC([C@H](OC(C)=O)[C@@H]1OC(C)=O)n1cc(F)c(N)nc1=O
Compound: bisperfluorooctyl phosphate
SMILES: OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Compound: pralidoxime
SMILES: C[n+]1ccccc1\C=N\O
Compound: bisperfluorodecyl phosphate
SMILES: OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Compound: perfluorodecyl phosphate
SMILES: OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Compound: methiocarb-sulfoxide
SMILES: CNC(=O)Oc1cc(C)c(c(C)c1)S(C)=O
Compound: thiacloprid-amide
SMILES: NC(=O)N=C1SCCN1Cc1ccc(Cl)nc1
Compound: imidacloprid-urea
SMILES: Clc1ccc(CN2CCNC2=O)cn1
Compound: caldopentamine
SMILES: NCCCNCCCNCCCNCCCN
Compound: N(4)-aminopropylspermidine
SMILES: NCCCCN(CCCN)CCCN
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->3)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: cholesteryl 6-O-myristoyl-alpha-D-glucoside
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC=C3C2)[C@H](C)CCCC(C)C)[C@H](O)[C@@H](O)[C@@H]1O
Compound: pralidoxime chloride
SMILES: [Cl-].C[n+]1ccccc1\C=N\O
Compound: 1,2-ditetradecanoyl-sn-glycerol-3-phosphate(2-)
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->3)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: N(4)-bis(aminopropyl)spermidine(1+)
SMILES: NCCCC[N+](CCCN)(CCCN)CCCN
Compound: N(4)-aminopropylspermine
SMILES: NCCCNCCCCN(CCCN)CCCN
Compound: proquinazid
SMILES: CCCOc1nc2ccc(I)cc2c(=O)n1CCC
Compound: ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate
SMILES: CCOC(=O)C1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1
Compound: (R)-chlozolinate
SMILES: CCOC(=O)[C@]1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1
Compound: (S)-chlozolinate
SMILES: CCOC(=O)[C@@]1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1
Compound: pramipexole
SMILES: CCCN[C@H]1CCc2nc(N)sc2C1
Compound: alpha-glucuronosylceramide
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: (R)-3-phosphomevalonic acid
SMILES: C[C@@](CCO)(CC(O)=O)OP(O)(O)=O
Compound: sphinga-4E,14Z-dienine(1+)
SMILES: CCC\C=C/CCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO
Compound: pendimethalin
SMILES: CCC(CC)Nc1c(cc(C)c(C)c1[N+]([O-])=O)[N+]([O-])=O
Compound: pramocaine
SMILES: CCCCOc1ccc(OCCCN2CCOCC2)cc1
Compound: tribenuron
SMILES: C1(=NC(C)=NC(OC)=N1)N(C(=O)NS(C=2C(C(O)=O)=CC=CC2)(=O)=O)C
Compound: (R)-3,5-bisphosphomevalonic acid
SMILES: C[C@@](CCOP(O)(O)=O)(CC(O)=O)OP(O)(O)=O
Compound: 2-carboxytetracosanoyl-CoA(5-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C(=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-carboxyhexacosanoyl-CoA(5-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C(=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: 3-(methylthio)propanoyl-CoA
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: Pramoxine hydrochloride
SMILES: C=1(C=CC(OCCCC)=CC1)OCCCN2CCOCC2.Cl
Compound: trilinoleoyl 2-monolysocardiolipin(2-)
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: tetralinoleoyl cardiolipin(2-)
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin(2-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin(2-)
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-(2,4-dichloro-10,11-dihydrodibenzo[a,d][7]annulen-5-yl)imidazole
SMILES: Clc1cc(Cl)c2C(c3ccccc3CCc2c1)n1ccnc1
Compound: (R)-eberconazole
SMILES: Clc1cc(Cl)c2[C@@H](c3ccccc3CCc2c1)n1ccnc1
Compound: (S)-eberconazole
SMILES: Clc1cc(Cl)c2[C@H](c3ccccc3CCc2c1)n1ccnc1
Compound: pratensein
SMILES: COc1ccc(cc1O)-c1coc2cc(O)cc(O)c2c1=O
Compound: L-(R)-iprovalicarb
SMILES: CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)c1ccc(C)cc1
Compound: L-(S)-iprovalicarb
SMILES: CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)c1ccc(C)cc1
Compound: (R)-eberconazole nitrate
SMILES: O[N+]([O-])=O.Clc1cc(Cl)c2[C@@H](c3ccccc3CCc2c1)n1ccnc1
Compound: isopropyl (3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxobutan-2-yl)carbamate
SMILES: CC(C)OC(=O)NC(C(C)C)C(=O)NC(C)c1ccc(C)cc1
Compound: (S)-eberconazole nitrate
SMILES: O[N+]([O-])=O.Clc1cc(Cl)c2[C@H](c3ccccc3CCc2c1)n1ccnc1
Compound: (S)-eberconazole(1+)
SMILES: [H+].Clc1cc(Cl)c2[C@H](c3ccccc3CCc2c1)n1ccnc1
Compound: (R)-eberconazole(1+)
SMILES: [H+].Clc1cc(Cl)c2[C@@H](c3ccccc3CCc2c1)n1ccnc1
Compound: 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid
SMILES: C1(=CC=C(N=C1)OC2=CC=C(C=C2)OC(C(O)=O)C)C(F)(F)F
Compound: fluazifop-P
SMILES: C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@@H](C(O)=O)C)C(F)(F)F
Compound: 2'-deoxy-5-hydroxymethyl-CTP
SMILES: Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
Compound: (S)-fluazifop
SMILES: C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@H](C(O)=O)C)C(F)(F)F
Compound: benthiavalicarb
SMILES: CC(C)[C@H](NC(O)=O)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
Compound: 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole
SMILES: Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
Compound: (S)-fenticonazole
SMILES: Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
Compound: (R)-fenticonazole
SMILES: Clc1ccc([C@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
Compound: 3,5-diethoxycarbonyl-1,4-dihydrocollidine
SMILES: CCOC(=O)C1=C(C)NC(C)=C(C1C)C(=O)OCC
Compound: fenticonazole nitrate
SMILES: O[N+]([O-])=O.Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
Compound: (S)-fenticonazole nitrate
SMILES: O[N+]([O-])=O.Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
Compound: (R)-fenticonazole nitrate
SMILES: O[N+]([O-])=O.Clc1ccc([C@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
Compound: pravastatin sodium
SMILES: [Na+].[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O)OC(=O)[C@@H](C)CC
Compound: valifenalate
SMILES: COC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1
Compound: (R)-fenticonazole(1+)
SMILES: [H+].Clc1ccc([C@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
Compound: methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate
SMILES: COC(=O)CC(NC(=O)C(NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1
Compound: (S)-fenticonazole(1+)
SMILES: [H+].Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
Compound: L-(R)-valifenalate
SMILES: COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1
Compound: L-(S)-valifenalate
SMILES: COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1
Compound: 2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)acetamide
SMILES: COc1cc(CCNC(=O)C(OCC#C)c2ccc(Cl)cc2)ccc1OCC#C
Compound: (R)-mandipropamid
SMILES: COc1cc(CCNC(=O)[C@H](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C
Compound: (S)-mandipropamid
SMILES: COc1cc(CCNC(=O)[C@@H](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C
Compound: Prazepam
SMILES: Clc1ccc2N(CC3CC3)C(=O)CN=C(c3ccccc3)c2c1
Compound: B 581
SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(O)=O
Compound: dodecanoyl-AMP(1-)
SMILES: CCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: tetradecanoyl-AMP(1-)
SMILES: CCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: hexadecanoyl-AMP(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: octyl gallate
SMILES: CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
Compound: 2-(butan-2-yl)-4,6-dinitrophenol
SMILES: CCC(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
Compound: (R)-dinoseb
SMILES: CC[C@@H](C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
Compound: (S)-dinoseb
SMILES: CC[C@H](C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
Compound: 1-[4-(4-chlorophenyl)thiazol-2-yl]-2-(pentan-3-ylidene)hydrazine
SMILES: N(N=C(CC)CC)C1=NC(=CS1)C2=CC=C(C=C2)Cl
Compound: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide
SMILES: COCC(C)N(C(=O)CCl)c1c(C)csc1C
Compound: (R)-dimethenamid
SMILES: COC[C@@H](C)N(C(=O)CCl)c1c(C)csc1C
Compound: prazosin
SMILES: COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Compound: dimethenamid-P
SMILES: COC[C@H](C)N(C(=O)CCl)c1c(C)csc1C
Compound: juvenile hormone I
SMILES: CC\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\C(C)=C\C(=O)OC
Compound: juvenile hormone III bisepoxide
SMILES: COC(=O)\C=C(/C)CC[C@@H]1O[C@@]1(C)CC[C@H]1OC1(C)C
Compound: juvenile hormone III skipped bisepoxide
SMILES: COC(=O)[C@@H]1O[C@@]1(C)CC\C=C(/C)CC[C@H]1OC1(C)C
Compound: 1-[4-(4-chlorophenyl)thiazol-2-yl]-2-(propan-2-ylidene)hydrazine
SMILES: CC(C)=NNc1nc(cs1)-c1ccc(Cl)cc1
Compound: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl
Compound: (R)-metolachlor
SMILES: CCc1cccc(C)c1N([C@H](C)COC)C(=O)CCl
Compound: (S)-metolachlor
SMILES: CCc1cccc(C)c1N([C@@H](C)COC)C(=O)CCl
Compound: 1-(butan-2-ylidene)-2-[4-(4-chlorophenyl)thiazol-2-yl]hydrazine
SMILES: CC\C(C)=N\Nc1nc(cs1)-c1ccc(Cl)cc1
Compound: prazosin hydrochloride
SMILES: [H+].[Cl-].COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Compound: 3,4,5-trimethoxybenzyl isothiocyanate
SMILES: COc1cc(CN=C=S)cc(OC)c1OC
Compound: [(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino](oxo)acetic acid
SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)C(O)=O
Compound: (R)-metolachlor OXA
SMILES: CCc1cccc(C)c1N([C@H](C)COC)C(=O)C(O)=O
Compound: (S)-metolachlor OXA
SMILES: CCc1cccc(C)c1N([C@@H](C)COC)C(=O)C(O)=O
Compound: luminespib
SMILES: CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Compound: isotianil
SMILES: Clc1nsc(C(=O)Nc2ccccc2C#N)c1Cl
Compound: 5-bromo-3-(butan-2-yl)-6-methylpyrimidine-2,4(1H,3H)-dione
SMILES: CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O
Compound: (R)-bromacil
SMILES: CC[C@@H](C)n1c(=O)[nH]c(C)c(Br)c1=O
Compound: (S)-bromacil
SMILES: CC[C@H](C)n1c(=O)[nH]c(C)c(Br)c1=O
Compound: lysidine monophosphate
SMILES: N[C@@H](CCCCNc1nc(=N)ccn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O
Compound: lysidine monophosphate(1-)
SMILES: [NH3+][C@@H](CCCCNc1[nH+]c(=N)ccn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O
Compound: pyrimorph
SMILES: CC(C)(C)c1ccc(cc1)C(=CC(=O)N1CCOCC1)c1ccc(Cl)nc1
Compound: (R)-isoconazole
SMILES: Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
Compound: 1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole
SMILES: Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
Compound: (S)-isoconazole
SMILES: Clc1ccc([C@@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
Compound: (R)-isoconazole nitrate
SMILES: O[N+]([O-])=O.Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
Compound: Prebetanin
SMILES: O[C@@H]1[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2cc3C[C@@H](C(O)=O)\[N+](=C/C=C4C[C@@H](NC(=C\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@H]1O
Compound: 9-PAHSA(1-)
SMILES: O(C(CCCCCCCCCCCCCCC)=O)C(CCCCCCCCC)CCCCCCCC(=O)[O-]
Compound: (S)-isoconazole nitrate
SMILES: O[N+]([O-])=O.Clc1ccc([C@@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
Compound: 5-PAHSA(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC([O-])=O
Compound: (S)-isoconazole(1+)
SMILES: [H+].Clc1ccc([C@@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
Compound: (R)-isoconazole(1+)
SMILES: [H+].Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
Compound: 10-PAHSA(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC([O-])=O
Compound: 11-PAHSA(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC([O-])=O
Compound: 12-PAHSA(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC([O-])=O
Compound: 13-PAHSA(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC([O-])=O
Compound: 2-[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid
SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CS(O)(=O)=O
Compound: precocene I
SMILES: COc1ccc2C=CC(C)(C)Oc2c1
Compound: (R)-metolachlor ESA
SMILES: CCc1cccc(C)c1N([C@H](C)COC)C(=O)CS(O)(=O)=O
Compound: (S)-metolachlor ESA
SMILES: CCc1cccc(C)c1N([C@@H](C)COC)C(=O)CS(O)(=O)=O
Compound: 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole
SMILES: Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
Compound: (S)-sertaconazole
SMILES: Clc1ccc([C@@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
Compound: arasertaconazole
SMILES: Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
Compound: (2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol
SMILES: OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl
Compound: (R)-fenarimol
SMILES: O[C@](c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl
Compound: (S)-fenarimol
SMILES: O[C@@](c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl
Compound: (S)-sertaconazole nitrate
SMILES: O[N+]([O-])=O.Clc1ccc([C@@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
Compound: arasertaconazole nitrate
SMILES: O[N+]([O-])=O.Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
Compound: (R)-nuarimol
SMILES: O[C@](c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl
Compound: (S)-nuarimol
SMILES: O[C@@](c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl
Compound: CIGB-300
SMILES: CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)[C@@H](C)O)C(O)=O)NC(=O)CCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CN
Compound: (S)-sertaconazole(1+)
SMILES: [H+].Clc1ccc([C@@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
Compound: 7-PAHSA(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCC([O-])=O
Compound: 8-PAHSA(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCC([O-])=O
Compound: 1,2-di-O-stearoyl-3-S-{2-[(2-{beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-1-O-yl}ethyl)amino]-2-oxoethyl}monothioglycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CSCC(=O)NCCO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O)OC(=O)CCCCCCCCCCCCCCCCC
Compound: 1-O-[alpha-D-galactosyl-(1->2)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[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](O)[C@H](O)CCCCCCCCCCCCCC
Compound: tetradecasphingosine
SMILES: CCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO
Compound: 1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanol
SMILES: OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
Compound: (R)-flutriafol
SMILES: O[C@](Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
Compound: (S)-flutriafol
SMILES: O[C@@](Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
Compound: tetradecaphytosphingosine
SMILES: CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO
Compound: 2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol
SMILES: CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
Compound: (R)-hexaconazole
SMILES: CCCC[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl
Compound: (S)-hexaconazole
SMILES: CCCC[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl
Compound: 1,2,2'-trilinoleoyl-1'-monolysocardiolipin(2-)
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin(2-)
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 2-aminophenylglyoxylic acid
SMILES: Nc1ccccc1C(=O)C(O)=O
Compound: 1,2-dipalmitoleoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: 1,2-distearoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
Compound: 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one
SMILES: C(C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl)(C)(C)C
Compound: (R)-climbazole
SMILES: C(C(=O)[C@H](N1C=CN=C1)OC2=CC=C(C=C2)Cl)(C)(C)C
Compound: (S)-climbazole
SMILES: C(C(=O)[C@@H](N1C=CN=C1)OC2=CC=C(C=C2)Cl)(C)(C)C
Compound: 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile
SMILES: CCCCC(Cn1cncn1)(C#N)c1ccc(Cl)cc1
Compound: (R)-myclobutanil
SMILES: CCCC[C@@](Cn1cncn1)(C#N)c1ccc(Cl)cc1
Compound: (S)-myclobutanil
SMILES: CCCC[C@](Cn1cncn1)(C#N)c1ccc(Cl)cc1
Compound: 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione
SMILES: CC1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C
Compound: (R)-vinclozolin
SMILES: C[C@@]1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C
Compound: (S)-vinclozolin
SMILES: C[C@]1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C
Compound: 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate
SMILES: C[C@]12CC[C@@H](O)[C@@H](CCC([O-])=O)[C@@H]1CCC2=O
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[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: 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA(4-)
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)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O
Compound: alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[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: 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid
SMILES: C1(=NC=C(C=C1C(=O)O)COC)C2=NC(C(N2)(C)C(C)C)=O
Compound: (S)-imazamox
SMILES: C1(=NC=C(C=C1C(=O)O)COC)C=2NC([C@](N2)(C)C(C)C)=O
Compound: (R)-imazamox
SMILES: C1(=NC=C(C=C1C(=O)O)COC)C2=NC([C@@](N2)(C)C(C)C)=O
Compound: 3-ketocholest-4-en-26-al
SMILES: CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O
Compound: (10Z,13Z,16Z)-docosatrienoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(O)=O
Compound: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
SMILES: CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1
Compound: (2R,3S)-cyproconazole
SMILES: C[C@@H](C1CC1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1
Compound: (2S,3S)-cyproconazole
SMILES: C[C@@H](C1CC1)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1
Compound: (2S,3R)-cyproconazole
SMILES: C[C@H](C1CC1)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1
Compound: (2R,3R)-cyproconazole
SMILES: C[C@H](C1CC1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1
Compound: 1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole
SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
Compound: (2S,3R)-epoxiconazole
SMILES: Fc1ccc(cc1)[C@@]1(Cn2cncn2)O[C@@H]1c1ccccc1Cl
Compound: (2R,3S)-epoxiconazole
SMILES: Fc1ccc(cc1)[C@]1(Cn2cncn2)O[C@H]1c1ccccc1Cl
Compound: olaparib
SMILES: Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Compound: 2''-O-acetyl-ADP-D-ribose(2-)
SMILES: CC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H]1O
Compound: 2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate
SMILES: CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C
Compound: (S)-ethofumesate
SMILES: CCO[C@H]1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C
Compound: (R)-ethofumesate
SMILES: CCO[C@@H]1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C
Compound: N,N-diethyl-2-(naphthalen-1-yloxy)propanamide
SMILES: CCN(CC)C(=O)C(C)Oc1cccc2ccccc12
Compound: (R)-napropamide
SMILES: CCN(CC)C(=O)[C@@H](C)Oc1cccc2ccccc12
Compound: (S)-napropamide
SMILES: CCN(CC)C(=O)[C@H](C)Oc1cccc2ccccc12
Compound: 1,2-dioctadecanoyl-sn-glycerol-3-phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC
Compound: 1,2-dioleoyl-sn-glycerol-3-phosphate
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 3-oxo-23,24-bisnorchol-4-en-22-oic acid
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Compound: 3-oxo-23,24-bisnorchol-4-en-22-oate
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O
Compound: 1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate
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-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol
SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1
Compound: prednisolone
SMILES: [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO
Compound: (S)-tebuconazole
SMILES: CC(C)(C)[C@@](O)(CCc1ccc(Cl)cc1)Cn1cncn1
Compound: (R)-tebuconazole
SMILES: CC(C)(C)[C@](O)(CCc1ccc(Cl)cc1)Cn1cncn1
Compound: (5Z,9E,12S,14Z)-8,11,12,20-tetrahydroxyicosa-5,9,14-trienoic acid
SMILES: OCCCCC\C=C/C[C@@H](O)C(O)\C=C\C(O)C\C=C/CCCC(O)=O
Compound: (25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA(4-)
SMILES: C[C@H](CCC[C@H](C)C(=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)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: galaxolide
SMILES: CC1C(C)(C)c2cc3COCC(C)c3cc2C1(C)C
Compound: 1-palmitoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate
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: N-(butan-2-yl)-N'-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine
SMILES: CCNc1nc(NC(C)CC)nc(OC)n1
Compound: (R)-secbumeton
SMILES: CCNc1nc(N[C@H](C)CC)nc(OC)n1
Compound: (S)-secbumeton
SMILES: CCNc1nc(N[C@@H](C)CC)nc(OC)n1
Compound: N-(butan-2-yl)-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine
SMILES: CCNc1nc(Cl)nc(NC(C)CC)n1
Compound: prednisolone sodium phosphate
SMILES: C[C@@]12C[C@@H]([C@]3([C@]([C@]2([H])CC[C@@]1(C(COP(=O)([O-])[O-])=O)O)(CCC=4[C@]3(C)C=CC(C4)=O)[H])[H])O.[Na+].[Na+]
Compound: (R)-sebuthylazine
SMILES: CCNc1nc(Cl)nc(N[C@H](C)CC)n1
Compound: (S)-sebuthylazine
SMILES: CCNc1nc(Cl)nc(N[C@@H](C)CC)n1
Compound: 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-)
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=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: 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-)
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(=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: 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA(4-)
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(=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: 3-oxodotriacontanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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: 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(O)=O
Compound: 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oate
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C([O-])=O
Compound: N-hexanoylsphingosine 1-phosphate
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCC
Compound: Prednisolone acetate
SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
Compound: daclatasvir hydrochloride
SMILES: Cl.Cl.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: daclatasvir(2+)
SMILES: [H+].[H+].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: methoxysuccinyl-Ala-Ala-Pro-Ala chloromethyl ketone
SMILES: COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)CCl
Compound: methoxysuccinyl-Ala-Ala-Pro-Val chloromethyl ketone
SMILES: COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)CCl
Compound: 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILES: Cc1nc2C(O)CCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Compound: (S)-paliperidone
SMILES: Cc1nc2[C@@H](O)CCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Compound: (R)-paliperidone
SMILES: Cc1nc2[C@H](O)CCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Compound: 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(CC1)c1noc3cc(F)ccc13)c2=O
Compound: (S)-paliperidone palmitate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CCCn2c1nc(C)c(CCN1CCC(CC1)c1noc3cc(F)ccc13)c2=O
Compound: Prednisolone tebutate
SMILES: CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
Compound: (R)-paliperidone palmitate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H]1CCCn2c1nc(C)c(CCN1CCC(CC1)c1noc3cc(F)ccc13)c2=O
Compound: (10S,11S)-dihydroxy-10,11-dihydrocarbamazepine
SMILES: NC(=O)N1c2ccccc2[C@H](O)[C@@H](O)c2ccccc12
Compound: (25S)-3-oxocholest-4-en-26-oyl-CoA(4-)
SMILES: C[C@H](CCC[C@H](C)C(=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)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: prednisone
SMILES: [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO
Compound: pyrisoxazole
SMILES: CN1OC(C[C@]1(C)c1cccnc1)c1ccc(Cl)cc1
Compound: 3-[5-(4-chlorophenyl)-2,3-dimethyl-1,2-oxazolidin-3-yl]pyridine
SMILES: CN1OC(CC1(C)c1cccnc1)c1ccc(Cl)cc1
Compound: (3R,5R)-pyrisoxazole
SMILES: CN1O[C@H](C[C@]1(C)c1cccnc1)c1ccc(Cl)cc1
Compound: (3R,5S)-pyrisoxazole
SMILES: CN1O[C@@H](C[C@]1(C)c1cccnc1)c1ccc(Cl)cc1
Compound: 1-[2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole
SMILES: Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1
Compound: (S)-enilconazole
SMILES: Clc1ccc([C@@H](Cn2ccnc2)OCC=C)c(Cl)c1
Compound: (R)-enilconazole
SMILES: Clc1ccc([C@H](Cn2ccnc2)OCC=C)c(Cl)c1
Compound: UDP-beta-L-rhamnose(2-)
SMILES: C[C@@H]1O[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)[C@H](O)[C@H](O)[C@H]1O
Compound: {2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(imidazol-1-yl)methanone
SMILES: CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1
Compound: (S)-oxpoconazole
SMILES: CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1
Compound: (S)-oxpoconazole fumarate
SMILES: OC(=O)\C=C\C(O)=O.CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1.CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1
Compound: (S)-oxpoconazole(1+)
SMILES: [H+].CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1
Compound: pent-4-en-1-yl 2-[(2-furylmethyl)(imidazol-1-ylcarbonyl)amino]butanoate
SMILES: CCC(N(Cc1ccco1)C(=O)n1ccnc1)C(=O)OCCCC=C
Compound: (S)-pefurazoate
SMILES: CC[C@H](N(Cc1ccco1)C(=O)n1ccnc1)C(=O)OCCCC=C
Compound: (R)-pefurazoate
SMILES: CC[C@@H](N(Cc1ccco1)C(=O)n1ccnc1)C(=O)OCCCC=C
Compound: dalcochinin-8'-O-beta-D-glucoside
SMILES: COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4[C@H](O)[C@H]3c2cc1OC)C(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES: CC(C)(C)C(O)C(Oc1ccc(cc1)-c1ccccc1)n1cncn1
Compound: (1R,2R)-bitertanol
SMILES: CC(C)(C)[C@@H](O)[C@@H](Oc1ccc(cc1)-c1ccccc1)n1cncn1
Compound: (1S,2S)-bitertanol
SMILES: CC(C)(C)[C@H](O)[C@H](Oc1ccc(cc1)-c1ccccc1)n1cncn1
Compound: dalpatein(1-)
SMILES: COc1cc2OCOc2cc1-c1coc2cc([O-])c(OC)cc2c1=O
Compound: (1S,2R)-bitertanol
SMILES: CC(C)(C)[C@@H](O)[C@H](Oc1ccc(cc1)-c1ccccc1)n1cncn1
Compound: dalnigrein(1-)
SMILES: COc1cc2c(cc1[O-])occ(-c1cc(OC)c(OC)cc1OC)c2=O
Compound: pregnane
SMILES: [H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CCC4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C
Compound: (25S)-26-hydroxycholest-4-en-3-one
SMILES: C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: (25R)-26-hydroxycholest-4-en-3-one
SMILES: C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: (25R)-3-ketocholest-4-en-26-al
SMILES: C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O
Compound: (25S)-3-ketocholest-4-en-26-al
SMILES: C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O
Compound: (R)-lipoyl-AMP
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O
Compound: androst-5-ene-3,17-dione
SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Compound: N-stearoyl-D-galactosylsphingosine
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-behenoyl-D-galactosylsphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-(2-hydroxybehenoyl)-D-galactosylsphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: Pregnanediol
SMILES: C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: N-tricosanoyl-D-galactosylsphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-(2-hydroxytricosanoyl)-D-galactosylsphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-lignoceroyl-D-galactosylsphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-(2-hydroxylignoceroyl)-D-galactosylsphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-stearoyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-lignoceroyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-tricosanoylsphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: torvanol A(1-)
SMILES: COc1ccc2OC[C@H]([C@H](OS([O-])(=O)=O)c2c1)c1cc(\C=C\C(O)=O)cc(OC)c1O
Compound: torvanol A hydrogen sulfate
SMILES: COc1ccc2OC[C@H]([C@H](OS(O)(=O)=O)c2c1)c1cc(\C=C\C(O)=O)cc(OC)c1O