MonarchInit/C3PO huggingface dataset:
Compound: capsanthin 5,6-epoxide
SMILES: C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/C=C/[C@@]12[C@](C[C@@H](O)CC1(C)C)(C)O2)\C)/C)/C)([C@@]3(C[C@H](CC3(C)C)O)C)=O
Compound: 2,3-dihydroxybenzoic acid 3-O-beta-D-xyloside
SMILES: C=1C=CC(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)=C(C1C(O)=O)O
Compound: 12-sulfooxy-9,10-dihydrojasmonic acid
SMILES: C(=O)(O)C[C@@H]1[C@H](C(CC1)=O)CCCCCOS(O)(=O)=O
Compound: 11-sulfooxy-9,10-dihydrojasmonic acid
SMILES: C(=O)(O)C[C@@H]1[C@H](C(CC1)=O)CCCC(OS(O)(=O)=O)C
Compound: guaiacylglycerol beta-coniferyl ether
SMILES: C=1C(=C(C=CC1/C=C/CO)OC(CO)C(O)C=2C=C(C(=CC2)O)OC)OC
Compound: maltose 6'-phosphate(2-)
SMILES: C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP([O-])(=O)[O-])O)O)O)O)O)O
Compound: N-demethylindolmycin(1+)
SMILES: C12=CC=CC=C1C(=CN2)[C@@H](C)[C@]3(C([NH+]=C(O3)N)=O)[H]
Compound: indolmycin(1+)
SMILES: C12=CC=CC=C1C(=CN2)[C@@H](C)[C@]3(C([NH+]=C(O3)NC)=O)[H]
Compound: sermorelin
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
Compound: (R)-3-(indol-3-yl)-2-oxobutyrate
SMILES: C12=CC=CC=C1C(=CN2)[C@@H](C)C(C([O-])=O)=O
Compound: 2-phosphinomethylmalate(3-)
SMILES: C(C(CP(=O)([O-])[H])(C([O-])=O)O)C([O-])=O
Compound: ZM 323881 hydrochloride
SMILES: C1(O)=C(C=C(C(=C1)NC=2N=CN=C3C2C=CC(=C3)OCC4=CC=CC=C4)F)C.Cl
Compound: 1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)propane-1,2,3-triol
SMILES: C=1C(=C(C(=CC1C(C(CO)O)O)OC)OC(CO)C(O)C=2C=C(C(=CC2)O)OC)OC
Compound: dehydrodiconiferyl alcohol
SMILES: C=12OC(C(C1C=C(C=C2OC)/C=C/CO)CO)C3=CC(=C(C=C3)O)OC
Compound: ZM 323881
SMILES: C1(O)=C(C=C(C(=C1)NC=2N=CN=C3C2C=CC(=C3)OCC4=CC=CC=C4)F)C
Compound: ZM 323881(1+)
SMILES: C1(O)=C(C=C(C(=C1)[NH2+]C=2N=CN=C3C2C=CC(=C3)OCC4=CC=CC=C4)F)C
Compound: GS4012
SMILES: C=1C=NC=CC1CCSC=2C=CC(=CC2)OC.Cl
Compound: serpentine
SMILES: [C@]12([C@@H](OC=C([C@]1(CC=3[N+](C2)=CC=C4C5=CC=CC=C5[N-]C34)[H])C(=O)OC)C)[H]
Compound: GS4012 free base
SMILES: C=1C=NC=CC1CCSC=2C=CC(=CC2)OC
Compound: GS4012 free base(1+)
SMILES: C=1C=[NH+]C=CC1CCSC=2C=CC(=CC2)OC
Compound: 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid
SMILES: N(C(=O)OC(C)C1=CC=CC=C1Cl)C2=C(C=3C=CC(CSCCC(=O)O)=CC3)ON=C2C
Compound: (S)-KI16425
SMILES: N(C(=O)O[C@@H](C)C1=CC=CC=C1Cl)C2=C(C=3C=CC(CSCCC(=O)O)=CC3)ON=C2C
Compound: (R)-KI16425
SMILES: N(C(=O)O[C@H](C)C1=CC=CC=C1Cl)C2=C(C=3C=CC(CSCCC(=O)O)=CC3)ON=C2C
Compound: LY 364947
SMILES: N1=C2C(C=CC=C2)=C(C=C1)C3=CNN=C3C=4N=CC=CC4
Compound: Serratanidine
SMILES: C[C@@]1(O)C[C@H](O)[C@]23CCCN4CCC[C@]24C(=O)C[C@@H]3[C@H]1O
Compound: ficusequilignan A
SMILES: C1OC(C2COC(C12)C3=CC(=C(C(=C3)OC)O)OC)C4=CC=C(C(=C4)OC)OC(C(C=5C=C(C(=CC5)O)OC)O)CO
Compound: guaiacylglycerol beta-scopoletinyl ether
SMILES: C=1C=2C=C(C(=CC2OC(C1)=O)OC(CO)C(O)C=3C=C(C(=CC3)O)OC)OC
Compound: 2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-7H-pyrano[2,3-g][1,4]benzodioxin-7-one
SMILES: C=1C=2C=C3C(=CC2OC(C1)=O)OC(C(O3)C4=CC(=C(C=C4)O)OC)CO
Compound: 2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-7H-pyrano[2,3-g][1,4]benzodioxin-7-one
SMILES: C=1C=2C=C3C(=CC2OC(C1)=O)OC(C(O3)C4=CC(=C(C(=C4)OC)O)OC)CO
Compound: (2E)-3-[4-({1,3-dihydroxy-1-[3-methoxy-4-(sulfooxy)phenyl]propan-2-yl}oxy)-3-methoxyphenyl]prop-2-enoic acid
SMILES: C=1C(=C(C=CC1/C=C/C(O)=O)OC(CO)C(O)C=2C=C(C(=CC2)OS(O)(=O)=O)OC)OC
Compound: (2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid
SMILES: C=1C(=C(C=CC1/C=C/C(O)=O)OC(CO)C(OS(O)(=O)=O)C=2C=C(C(=CC2)O)OC)OC
Compound: 2',3'-dideoxyadenosine
SMILES: NC=1N=CN=C2C1N=CN2[C@@H]3O[C@H](CO)CC3
Compound: (2E)-3-(4-{[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid
SMILES: C=1C(=C(C=CC1/C=C/C(O)=O)OC(COS(O)(=O)=O)C(O)C=2C=C(C(=CC2)O)OC)OC
Compound: glycosmisic acid
SMILES: C=12OC(C(C1C=C(C=C2OC)/C=C/C(O)=O)CO)C3=CC(=C(C=C3)O)OC
Compound: Serratine
SMILES: C[C@]1(O)C[C@H]2CC(=O)[C@]34CCCN3CCC[C@]24[C@@H](O)C1
Compound: WLL-vs
SMILES: C(\[C@H](CC(C)C)NC([C@H](CC(C)C)NC([C@H](CC=1C2=CC=CC=C2NC1)NC(=O)CN3CCOCC3)=O)=O)=C/S(C)(=O)=O
Compound: glycosmisic acid 4'-sulfate
SMILES: C=12OC(C(C1C=C(C=C2OC)/C=C/C(O)=O)CO)C3=CC(=C(C=C3)OS(O)(=O)=O)OC
Compound: glycosmisic acid sulfate
SMILES: C=12OC(C(C1C=C(C=C2OC)/C=C/C(O)=O)COS(O)(=O)=O)C3=CC(=C(C=C3)O)OC
Compound: 4-iodo-6-phenylpyrimidine
SMILES: N1=CN=C(C=C1C2=CC=CC=C2)I
Compound: 1H-[1,2,4]oxadiazolo[4,3-a]quinoxalin-1-one
SMILES: N12C3=C(N=CC1=NOC2=O)C=CC=C3
Compound: 9,12,13-trihydroxyoctadec-10-enoic acid
SMILES: C(C=CC(C(O)CCCCC)O)(O)CCCCCCCC(O)=O
Compound: (10E,15Z)-9,12,13-trihydroxy-10,15-octadecadienoic acid
SMILES: C(CCCCCCCC(/C=C/C(C(C/C=C\CC)O)O)O)(O)=O
Compound: 1-azelaoyl-sn-glycero-3-phosphocholine
SMILES: O(P(=O)(OCC[N+](C)(C)C)[O-])C[C@H](O)COC(CCCCCCCC(O)=O)=O
Compound: sertindole
SMILES: Fc1ccc(cc1)-n1cc(C2CCN(CC2)CCN2CCNC2=O)c2cc(Cl)ccc12
Compound: 2-azelaoyl-sn-glycero-3-phosphocholine
SMILES: OC(CCCCCCCC(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO)=O
Compound: 2-hydroxyspheroidene
SMILES: C(=C(/CCC=C(C)C)\C)\CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(C(OC)(C)C)O)\C)\C)\C)/C)/C
Compound: neocuproine
SMILES: N1=C(C=CC2=CC=C3C=CC(=NC3=C12)C)C
Compound: 2,2-dihydroxyspheroidene
SMILES: C(=C(/CCC=C(C)C)\C)\CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(C(OC)(C)C)(O)O)\C)\C)\C)/C)/C
Compound: S3I-201
SMILES: C(=O)(C1=C(C=C(C=C1)NC(=O)COS(C2=CC=C(C=C2)C)(=O)=O)O)O
Compound: pentahomomethionine S-oxide
SMILES: O=C(O)C(N)CCCCCCCS(C)=O
Compound: hexahomomethionine S-oxide
SMILES: O=C(O)C(N)CCCCCCCCS(C)=O
Compound: 2-hydroxyspirilloxanthin
SMILES: C(=C(\C=C\CC(OC)(C)C)/C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(C(OC)(C)C)O)\C)\C)\C)/C)/C
Compound: 2,2-dihydroxyspirilloxanthin
SMILES: C(=C(\C=C\CC(OC)(C)C)/C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(C(OC)(C)C)(O)O)\C)\C)\C)/C)/C
Compound: 2'-hydroxy-2-oxospirilloxanthin
SMILES: C(=C(/C=C/C(C(OC)(C)C)O)\C)\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C(C(OC)(C)C)=O)/C)/C)/C)\C)\C
Compound: sertraline
SMILES: [H][C@]1(CC[C@H](NC)c2ccccc12)c1ccc(Cl)c(Cl)c1
Compound: 2',2'-dihydroxy-2-oxospirilloxanthin
SMILES: C(=C(/C=C/C(C(OC)(C)C)(O)O)\C)\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C(C(OC)(C)C)=O)/C)/C)/C)\C)\C
Compound: piperaquine
SMILES: C12=CC=C(C=C1N=CC=C2N3CCN(CC3)CCCN4CCN(CC4)C=5C=CN=C6C5C=CC(=C6)Cl)Cl
Compound: 2-amino-3-hydroxy-4-methylbenzoyl-AMP(1-)
SMILES: P(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1O)O)(OC(=O)C4=CC=C(C(=C4N)O)C)(=O)[O-]
Compound: 17-(4-hydroxyphenyl)heptadecanoate
SMILES: C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)[O-]
Compound: 17-(4-hydroxyphenyl)heptadecanoyl-AMP(1-)
SMILES: C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)OP(OC[C@H]2O[C@@H](N3C=4N=CN=C(N)C4N=C3)[C@@H]([C@@H]2O)O)(=O)[O-]
Compound: 19-(4-hydroxyphenyl)nonadecanoyl-AMP(1-)
SMILES: O(P(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])C(CCCCCCCCCCCCCCCCCCC4=CC=C(C=C4)O)=O
Compound: 19-(4-hydroxyphenyl)nonadecanoate
SMILES: C1(=CC=C(C=C1)O)CCCCCCCCCCCCCCCCCCC(=O)[O-]
Compound: 8-(4-chlorophenylthio)-cGMP.Na
SMILES: N1C(=NC2=C(N=C(N2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)[O-])SC=5C=CC(=CC5)Cl)C1=O)N.[Na+]
Compound: sertraline hydrochloride
SMILES: Cl.[H][C@]1(CC[C@H](NC)c2ccccc12)c1ccc(Cl)c(Cl)c1
Compound: ammonium sulfate urea
SMILES: [NH4+].[NH4+].NC(N)=O.[O-]S([O-])(=O)=O
Compound: ammonium oxalate
SMILES: C(C(=O)[O-])(=O)[O-].[NH4+].[NH4+]
Compound: glycine betaine hydrate
SMILES: [N+](C)(C)(C)CC(=O)[O-].O
Compound: calcium chloride hexahydrate
SMILES: [Cl-].[Cl-].[Ca+2].O.O.O.O.O.O
Compound: cobalt(2+) sulfate heptahydrate
SMILES: O.O.O.O.O.O.O.[Co+2].S([O-])([O-])(=O)=O
Compound: copper(II) chloride pentahydrate
SMILES: Cl[Cu]Cl.O.O.O.O.O
Compound: copper(II) sulfate hexahydrate
SMILES: S(=O)(=O)([O-])[O-].O.O.O.O.O.O.[Cu+2]
Compound: L-cysteine hydrochloride
SMILES: C([C@H](CS)N)(=O)O.Cl
Compound: L-cysteine hydrochloride hydrate
SMILES: C([C@H](CS)N)(=O)O.Cl.O
Compound: ammonium molybdate
SMILES: O=[Mo](=O)([O-])[O-].[NH4+].[NH4+]
Compound: disodium L-glutamate
SMILES: [O-]C(CC[C@@H](C([O-])=O)N)=O.[Na+].[Na+]
Compound: sodium glyoxylate
SMILES: [Na+].O=C([O-])C(=O)[H]
Compound: valienol 1-phosphate(2-)
SMILES: [C@@H]1([C@@H]([C@H]([C@H](C=C1CO)OP([O-])([O-])=O)O)O)O
Compound: GDP-valienol(2-)
SMILES: [C@@H]1([C@@H]([C@H]([C@H](C=C1CO)OP(OP(=O)(OC[C@@H]2[C@H]([C@H]([C@H](N3C=4N=C(NC(C4N=C3)=O)N)O2)O)O)[O-])([O-])=O)O)O)O
Compound: phosphonoformate(2-)
SMILES: C(=O)(P(O)(=O)[O-])[O-]
Compound: CMP-5'-phosphonoformate(3-)
SMILES: O=P(OP(C([O-])=O)(=O)[O-])([O-])OC[C@H]1O[C@@H](N2C(N=C(C=C2)N)=O)[C@@H]([C@@H]1O)O
Compound: disodium hydrogenarsenate
SMILES: [Na+].[Na+].[O-][As](=O)(O)[O-]
Compound: disodium hydrogenarsenate heptahydrate
SMILES: [Na+].[Na+].[O-][As](=O)(O)[O-].O.O.O.O.O.O.O
Compound: disodium hydrogenphosphate dihydrate
SMILES: [Na+].[Na+].[O-]P(=O)(O)[O-].O.O
Compound: disodium hydrogenphosphate dodecahydrate
SMILES: [Na+].[Na+].[O-]P(=O)(O)[O-].O.O.O.O.O.O.O.O.O.O.O.O
Compound: Sesamol
SMILES: Oc1ccc2OCOc2c1
Compound: disodium (S)-malate
SMILES: [Na+].[Na+].[O-]C([C@H](CC([O-])=O)O)=O
Compound: disodium (R)-malate
SMILES: [Na+].[Na+].[O-]C([C@@H](CC([O-])=O)O)=O
Compound: disodium maleate
SMILES: C(/C=C\C([O-])=O)([O-])=O.[Na+].[Na+]
Compound: 11(R)-HEPE
SMILES: C(\CC)=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCCC(=O)O)O
Compound: rotundifuran
SMILES: C(CC=1C=COC1)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O
Compound: vitetrifolin D
SMILES: C1CCC(C2=C1[C@]([C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)C)(C)CCC(C=C)(C)O)(C)C
Compound: vitexilactone
SMILES: C(CC1=CC(OC1)=O)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O
Compound: 5-HPETE
SMILES: C(CC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)OO)CC
Compound: Trp-Leu-Leu
SMILES: C([C@H](CC(C)C)NC([C@H](CC(C)C)NC([C@H](CC=1C2=CC=CC=C2NC1)N)=O)=O)(=O)O
Compound: Sesamolinol
SMILES: COc1cc(O[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3OCOc3c2)ccc1O
Compound: viteagnusin I
SMILES: C(CC1=CC(OC1O)=O)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O
Compound: 15-HPETE
SMILES: C(CCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO)CC
Compound: 13-HPODE
SMILES: C(CCCCCCC/C=C\C=C\C(CCCCC)OO)(=O)O
Compound: pyrrolysine
SMILES: C(=O)(C(N)CCCCNC(C1C(CC=N1)C)=O)O
Compound: (7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoic acid
SMILES: C(\CC)=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCCCCC(=O)O)O
Compound: N-butyl-N-(4-hydroxybutyl)nitrosamine
SMILES: C(O)CCCN(CCCC)N=O
Compound: saintopin
SMILES: C12=C(C(=C3C(=C1)C=C(C=C3O)O)O)C(C4=C(C2=O)C=C(C=C4O)O)=O
Compound: alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O)NC(=O)C)O
Compound: alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O)NC(=O)C)O
Compound: Sesartemin
SMILES: COc1cc(cc2OCOc12)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(OC)c(OC)c1
Compound: alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O)NC(=O)C)O
Compound: alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O)NC(=O)C)O
Compound: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O)NC(=O)C)O
Compound: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O)NC(=O)C)O
Compound: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O)NC(=O)C)O
Compound: 5(S),15(S)-DiHETE
SMILES: C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)O)O)(O)=O
Compound: (5S)-hydroperoxy-18-hydroxy-EPE
SMILES: C(CC)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CCCC(=O)O)OO)O
Compound: O-[(3R,11Z,14Z)-3-hydroxyicosadienoyl]carnitine
SMILES: C(C(CC([O-])=O)OC(=O)C[C@@H](CCCCCCC/C=C\C/C=C\CCCCC)O)[N+](C)(C)C
Compound: bacteriochlorophyllide g
SMILES: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)/C(/[C@H]4C)=C\C)C(=C2C)C=C
Compound: 14-oxo-DoHE
SMILES: C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)=O
Compound: 12,18-dihydroxyoctadecanoate
SMILES: [O-]C(CCCCCCCCCCC(CCCCCCO)O)=O
Compound: ricinoleate
SMILES: [O-]C(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O
Compound: sevoflurane
SMILES: FCOC(C(F)(F)F)C(F)(F)F
Compound: (9Z,12R)-12,18-dihydroxyoctadecenoate
SMILES: [O-]C(CCCCCCC/C=C\C[C@@H](CCCCCCO)O)=O
Compound: 5,20-diHEPE(1-)
SMILES: C(\CCO)=C\C/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)[O-])O
Compound: (20S,23)-dihydroxyvitamin D3
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC(CC(C)C)O)O)[H])[H])C
Compound: (20S,23,24)-trihydroxyvitamin D3
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC(C(C(C)C)O)O)O)[H])[H])C
Compound: (20S,23,25)-trihydroxyvitamin D3
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC(CC(C)(C)O)O)O)[H])[H])C
Compound: sexangularetin
SMILES: COc1c(O)cc(O)c2c1oc(-c1ccc(O)cc1)c(O)c2=O
Compound: 2-methylbutanedioic acid
SMILES: OC(=O)C(CC(O)=O)C
Compound: (S)-methylsuccinic acid
SMILES: OC(=O)[C@H](CC(O)=O)C
Compound: (R)-methylsuccinic acid
SMILES: OC(=O)[C@@H](CC(O)=O)C
Compound: (R)-oleoylcarnitine hydrochloride
SMILES: [C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)(C[N+](C)(C)C)CC(=O)O.[Cl-]
Compound: Shihunine
SMILES: CN1CCCC11OC(=O)c2ccccc12
Compound: laureth-5
SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO
Compound: N-[2-methyl-5-[[[3-(4-methyl-1-imidazolyl)-5-(trifluoromethyl)phenyl]-oxomethyl]amino]phenyl]-5-isoxazolecarboxamide
SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC(=C2)N3C=C(N=C3)C)C(F)(F)F)NC(=O)C4=CC=NO4
Compound: 5-[2-methyl-5-[oxo-[3-(trifluoromethyl)anilino]methyl]anilino]-3-pyridinecarboxamide
SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NC3=CN=CC(=C3)C(=O)N
Compound: 4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-pyrazole-3-carboxamide
SMILES: C1=C(C(=NN1)C(NC2CCNCC2)=O)NC(C=3C(=CC=CC3Cl)Cl)=O
Compound: tivozanib
SMILES: COC1=CC2=NC=CC(OC3=CC(Cl)=C(NC(=O)NC4=NOC(C)=C4)C=C3)=C2C=C1OC
Compound: 3-(carbamoylamino)-5-(3-fluorophenyl)-N-[(3R)-3-piperidinyl]-2-thiophenecarboxamide
SMILES: C1C[C@H](CNC1)NC(=O)C2=C(C=C(S2)C3=CC(=CC=C3)F)NC(=O)N
Compound: AZD-8055
SMILES: C12=NC(=NC(=C1C=CC(=N2)C=3C=C(CO)C(=CC3)OC)N4[C@H](COCC4)C)N5[C@H](COCC5)C
Compound: 2-(6,7-dimethoxy-4-quinazolinyl)-5-(2-pyridinyl)-1,2,4-triazol-3-amine
SMILES: COC1=C(C=C2C(=C1)C(=NC=N2)N3C(=NC(=N3)C4=CC=CC=N4)N)OC
Compound: 2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide
SMILES: [H]C(CNC(=O)COC)=C([H])C1=CC2=C(C=C1)N=CN=C2NC1=CC(C)=C(OC2=CN=C(C)C=C2)C=C1
Compound: N-(6-fluoro-1H-indazol-5-yl)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide
SMILES: CC1=C(C(CC(=O)N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=C(C=C4C(=C3)C=NN4)F
Compound: GSK461364
SMILES: C[C@@H](OC1=C(SC(=C1)N1C=NC2=C1C=C(CN1CCN(C)CC1)C=C2)C(N)=O)C1=CC=CC=C1C(F)(F)F
Compound: GW843682X
SMILES: COC1=C(OC)C=C2N(C=NC2=C1)C1=CC(OCC2=CC=CC=C2C(F)(F)F)=C(S1)C(N)=O
Compound: N-[4-[3-chloro-4-(2-pyridinylmethoxy)anilino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide
SMILES: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)C
Compound: N-[4-[[4-(4-methyl-1-piperazinyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]thio]phenyl]cyclopropanecarboxamide
SMILES: CC1=CC(=NN1)NC2=NC(=NC(=C2)N3CCN(CC3)C)SC4=CC=C(C=C4)NC(=O)C5CC5
Compound: 3-[6-[4-(trifluoromethoxy)anilino]-4-pyrimidinyl]benzamide
SMILES: C1=CC(=CC(=C1)C(=O)N)C2=CC(=NC=N2)NC3=CC=C(C=C3)OC(F)(F)F
Compound: 5-chloro-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILES: CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC
Compound: 3-[[4-[2-(3-chloroanilino)-4-pyrimidinyl]-2-pyridinyl]amino]-1-propanol
SMILES: C1=CC(=CC(=C1)Cl)NC2=NC=CC(=N2)C3=CC(=NC=C3)NCCCO
Compound: N'-(1,8-dimethyl-4-imidazo[1,2-a]quinoxalinyl)ethane-1,2-diamine
SMILES: CC1=CC2=C(C=C1)N=C(C3=NC=C(N23)C)NCCN
Compound: 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
SMILES: C1=CC2=C(C=C1I)C(=CC3=CC(=C(C(=C3)Br)O)Br)C(=O)N2
Compound: 2-[(3-iodophenyl)methylthio]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILES: C1=CC(=CC(=C1)I)CSC2=NN=C(O2)C3=CC=NC=C3
Compound: 6-bromo-3-[3-(hydroxyamino)-2-indolylidene]-1H-indol-2-one
SMILES: C1=CC2=C(C(=C3C4=C(C=C(C=C4)Br)NC3=O)N=C2C=C1)NO
Compound: 2,6-dibromo-4-[(6,7-dimethoxy-4-quinazolinyl)amino]phenol
SMILES: COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C(=C3)Br)O)Br)OC
Compound: 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3-pyridinyl)ethylamino]-4-pyrimidinyl]acetonitrile
SMILES: C1=CC=C2C(=C1)N=C(S2)C(C#N)C3=NC(=NC=C3)NCCC4=CN=CC=C4
Compound: 3-[1-[[4-(7-phenyl-3H-imidazo[4,5-g]quinoxalin-6-yl)phenyl]methyl]-4-piperidinyl]-1H-benzimidazol-2-one
SMILES: C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=NC6=CC7=C(C=C6N=C5C8=CC=CC=C8)N=CN7
Compound: 4-[4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1-imidazolyl]-1-cyclohexanol
SMILES: COC1=NC=CC(=N1)C2=C(N=CN2C3CCC(CC3)O)C4=CC=C(C=C4)F
Compound: 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)-4-pyrimidinyl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILES: CC1(C(=O)NC2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)C
Compound: N-[5-[[5-[(4-acetyl-1-piperazinyl)-oxomethyl]-4-methoxy-2-methylphenyl]thio]-2-thiazolyl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide
SMILES: CC1=C(C=C(C(=C1)OC)C(=O)N2CCN(CC2)C(=O)C)SC3=CN=C(S3)NC(=O)C4=CC=C(C=C4)CNC(C)C(C)C
Compound: Shikodonin
SMILES: C[C@]12CO[C@H](O)[C@H]1[C@]1(CCC2)COC(=O)[C@@]23C[C@@H](C[C@@H](O)[C@@H]12)C(=C)C3=O
Compound: 1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)-6-pyrrolo[2,3-d]pyrimidinyl]-2-fluoroethanone
SMILES: CC1=CC=C(C=C1)C2=C(N(C3=C2C(=NC=N3)N)CCCNCCOC)C(=O)CF
Compound: (2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-2-propanamine
SMILES: CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OC[C@H](CC4=CNC5=CC=CC=C54)N
Compound: N,N-dimethyl-2-[4-[4-(1-nitroso-2,3-dihydroinden-5-ylidene)-5-(1H-pyridin-4-ylidene)-1H-imidazol-2-yl]phenoxy]ethanamine
SMILES: CN(C)CCOC1=CC=C(C=C1)C2=N/C(=C/3\C=CC4=C(CCC4=C3)N=O)/C(=C5C=CNC=C5)N2
Compound: 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
SMILES: C1CC1CONC(=O)C2=C(C(=C(C=C2)F)F)NC3=C(C=C(C=C3)I)Cl
Compound: 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxo-6-quinazolinyl)amino]phenyl]benzamide
SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(C)(C)C#N)NC3=CC4=C(C=C3)N=CN(C4=O)C
Compound: LSM-1052
SMILES: CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC
Compound: 5-(6-quinoxalinylmethylidene)thiazolidine-2,4-dione
SMILES: C1=CC2=NC=CN=C2C=C1C=C3C(=O)NC(=O)S3
Compound: N-[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]-2-pyrimidinyl]amino]phenyl]-1-pyrrolidinecarboxamide
SMILES: C1CCN(C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)NCCC4=CN=CN4)Br
Compound: 4-[[9-[(3R)-3-oxolanyl]-8-(2,4,6-trifluoroanilino)-2-purinyl]amino]-1-cyclohexanol
SMILES: C1COC[C@@H]1N2C3=NC(=NC=C3N=C2NC4=C(C=C(C=C4F)F)F)NC5CCC(CC5)O
Compound: 2-[[(1R)-1-[7-methyl-2-(4-morpholinyl)-4-oxo-9-pyrido[1,2-a]pyrimidinyl]ethyl]amino]benzoic acid
SMILES: CC1=CN2C(=O)C=C(N=C2C(=C1)[C@@H](C)NC3=CC=CC=C3C(=O)O)N4CCOCC4
Compound: Shiromodiol diacetate
SMILES: CC(C)[C@@H]1[C@H](C\C(C)=C\CC[C@]2(C)O[C@H]2[C@@H]1OC(C)=O)OC(C)=O
Compound: N-[4-[2-ethyl-4-(3-methylphenyl)-5-thiazolyl]-2-pyridinyl]benzamide
SMILES: CCC1=NC(=C(S1)C2=CC(=NC=C2)NC(=O)C3=CC=CC=C3)C4=CC(=CC=C4)C
Compound: 8-(4-dibenzothiophenyl)-2-(4-morpholinyl)-1-benzopyran-4-one
SMILES: C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC5=C4SC6=CC=CC=C56
Compound: 3-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethyl-3-pyrazolyl]phenyl]-1,1-dimethylurea
SMILES: CCN1C=C(C(=N1)C2=CC=C(C=C2)NC(=O)N(C)C)C3=C4C=C(NC4=NC=C3)C5=CC(=CC=C5)CN(C)C
Compound: 4-[4-amino-5-(7-methoxy-2-indolylidene)-1H-imidazo[5,1-f][1,2,4]triazin-7-yl]-1-cyclohexanecarboxylic acid
SMILES: COC1=CC=CC2=CC(=C3C4=C(N=CNN4C(=N3)C5CCC(CC5)C(=O)O)N)N=C21
Compound: 1-[4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-pyrazolo[3,4-d]pyrimidinyl]phenyl]-3-methylurea
SMILES: CNC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=NN3C4CCC5(CC4)OCCO5)C(=N2)N6CC7CCC(C6)O7
Compound: N-(2-chlorophenyl)-4-[[2-[4-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]anilino]-5-fluoro-4-pyrimidinyl]amino]benzamide
SMILES: CCN1CCN(CC1)C(=O)CC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5Cl)F
Compound: 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
SMILES: C1C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)C(=N1)C4=C(C=CC=C4F)F)NC5=CC=C(C=C5)C(=O)O
Compound: AZD-1152
SMILES: CCN(CCO)CCCOC1=CC2=C(C=C1)C(NC1=NNC(CC(=O)NC3=CC(F)=CC=C3)=C1)=NC=N2
Compound: 3-(1-methyl-3-indolyl)-4-[1-[1-(2-pyridinylmethyl)-4-piperidinyl]-3-indolyl]pyrrole-2,5-dione
SMILES: CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)C6CCN(CC6)CC7=CC=CC=N7
Compound: 4-[(9-cyclopentyl-5,8-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methyl-4-piperidinyl)benzamide
SMILES: CC1CC(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC)C
Compound: sibutramine
SMILES: CC(C)CC(N(C)C)C1(CCC1)c1ccc(Cl)cc1
Compound: N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]methyl]-2-pyridinyl]methanesulfonamide
SMILES: CN(C1=C(C=CC=N1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C
Compound: N-[6,6-dimethyl-5-[(1-methyl-4-piperidinyl)-oxomethyl]-1,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3-methylbutanamide
SMILES: CC(C)CC(=O)NC1=NNC2=C1CN(C2(C)C)C(=O)C3CCN(CC3)C
Compound: 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]-3-pyridinecarboxamide
SMILES: C1=CC=C(C=C1)[C@H](COC2=CC3=C(C=C2)NC(=O)N3)NC(=O)C4=CC=CN(C4=O)CC5=CC(=C(C=C5)F)F
Compound: 2-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone
SMILES: CCN1CCN(CC1)CC2=C(C=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C)C(F)(F)F
Compound: 2-[2-methoxy-4-(4-methyl-1-piperazinyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone
SMILES: CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C)OC
Compound: ZM447439
SMILES: C(C=1C=CC=CC1)(=O)NC=2C=CC(=CC2)NC=3N=CN=C4C=C(C(=CC34)OC)OCCCN5CCOCC5
Compound: 3-(4-morpholinyl)-5-[2-[4-[3-(3-pyridinyl)-1,2,4-triazol-1-yl]anilino]-4-pyrimidinyl]benzonitrile
SMILES: C1COCCN1C2=CC(=CC(=C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5C=NC(=N5)C6=CN=CC=C6)C#N
Compound: 5-(6-quinolinylmethylidene)-2-(thiophen-2-ylmethylamino)-4-thiazolone
SMILES: C1=CC2=C(C=CC(=C2)C=C3C(=O)N=C(S3)NCC4=CC=CS4)N=C1
Compound: 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-4-piperidinol
SMILES: CC(C)S(=O)(=O)C1=CC=CC=C1NC2=CC(=NC3=C2C=CN3)NC4=C(C=C(C=C4)N5CCC(CC5)O)OC
Compound: silandrin
SMILES: [H][C@]1(CC(=O)c2c(O)cc(O)cc2O1)c1ccc2O[C@@]([H])([C@@H](CO)Oc2c1)c1ccc(O)c(OC)c1
Compound: 2-[4-(4-hydroxy-1-piperidinyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone
SMILES: CN1C2=CC=CC=C2C(=O)N(C3=CN=C(N=C31)NC4=CC=C(C=C4)N5CCC(CC5)O)C
Compound: carbamic acid [(3R,5S,6R,7S,10S,11S)-6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester
SMILES: C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC
Compound: 6-amino-N-[3-[4-(4-morpholinyl)-2-pyrido[2,3]furo[2,4-b]pyrimidinyl]phenyl]-3-pyridinecarboxamide
SMILES: C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)NC(=O)C6=CN=C(C=C6)N
Compound: 5-(2-phenyl-3-pyrazolo[1,5-a]pyridinyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine
SMILES: C1=CC=C(C=C1)C2=NN3C=CC=CC3=C2C4=CC5=C(NN=C5N=N4)N
Compound: 3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenol
SMILES: C1=CC(=CC(=C1)N)C2=CC3=C(N2)N=CN=C3OC4=CC=CC(=C4)O
Compound: PF-00477736
SMILES: CN1C=C(C=N1)C2=NC3=C4C2=CNNC(=O)C4=CC(=C3)NC(=O)[C@@H](C5CCCCC5)N
Compound: N-[3-fluoro-4-[(7-methoxy-4-quinolinyl)oxy]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-4-pyrazolecarboxamide
SMILES: CC1=C(C(=O)N(N1CC(C)(C)O)C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)OC4=C5C=CC(=CC5=NC=C4)OC)F
Compound: 4-[6-[4-(1-piperazinyl)phenyl]-3-pyrazolo[1,5-a]pyrimidinyl]quinoline
SMILES: C1CN(CCN1)C2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=NC6=CC=CC=C56)N=C3
Compound: N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]methyl]phenyl]methanesulfonamide
SMILES: CN(C1=CC=CC=C1CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C
Compound: N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzofuro[3,2-d]pyrimidinyl)-1-piperazinecarbothioamide
SMILES: C1CN(CCN1C2=NC=NC3=C2OC4=CC=CC=C43)C(=S)NCC5=CC6=C(C=C5)OCO6
Compound: sildenafil
SMILES: CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Compound: N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-[(4-methyl-1-piperazinyl)-oxomethyl]-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
SMILES: CC1=C(NC(=C1C(=O)N2CCN(CC2)C)C)C=C3C4=C(C=CC(=C4)S(=O)(=O)N(C)C5=CC(=CC=C5)Cl)NC3=O
Compound: 6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline
SMILES: CC1=CC=CC(=N1)C2=C(N=C(N2)C(C)(C)C)C3=CC4=NC=CN=C4C=C3
Compound: 7-[3-(1-azetidinylmethyl)cyclobutyl]-5-(4-phenylmethoxyphenyl)-4-pyrrolo[2,3-d]pyrimidinamine
SMILES: C1CN(C1)CC2CC(C2)N3C=C(C4=C3N=CN=C4N)C5=CC=C(C=C5)OCC6=CC=CC=C6
Compound: N-[[3-fluoro-4-[[2-(1-methyl-4-imidazolyl)-7-thieno[3,2-b]pyridinyl]oxy]anilino]-sulfanylidenemethyl]-2-phenylacetamide
SMILES: CN1C=C(N=C1)C2=CC3=NC=CC(=C3S2)OC4=C(C=C(C=C4)NC(=S)NC(=O)CC5=CC=CC=C5)F
Compound: 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[oxo-[(2R)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]methyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILES: CC1=C(NC(=C1C(=O)N2CCC[C@@H]2CN3CCCC3)C)C=C4C5=C(C=CC(=C5)S(=O)(=O)CC6=C(C=CC=C6Cl)Cl)NC4=O
Compound: 4-amino-5-fluoro-3-[5-(4-methyl-1-piperazinyl)-1,3-dihydrobenzimidazol-2-ylidene]-2-quinolinone
SMILES: CN1CCN(CC1)C2=CC3=C(C=C2)NC(=C4C(=C5C(=NC4=O)C=CC=C5F)N)N3
Compound: 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(3-piperidinylmethoxy)-4-imidazo[4,5-c]pyridinyl]-2-methyl-3-butyn-2-ol
SMILES: CCN1C2=C(C(=NC=C2OCC3CCCNC3)C#CC(C)(C)O)N=C1C4=NON=C4N
Compound: 1-[3-[4-amino-3-(4-phenoxyphenyl)-1-pyrazolo[3,4-d]pyrimidinyl]-1-piperidinyl]-2-propen-1-one
SMILES: C=CC(=O)N1CCCC(C1)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=NC=N3)N
Compound: LSM-1131
SMILES: C1CC2=CC=CC3=C2N(C1)C=C3[C@H]4[C@@H](C(=O)NC4=O)C5=CNC6=CC=CC=C65
Compound: N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILES: O=C(C1CCNCC1)NC2=NC=C(SCC3=NC=C(C(C)(C)C)O3)S2
Compound: N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxolanyloxy)-6-quinazolinyl]-4-(dimethylamino)-2-butenamide
SMILES: CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4
Compound: N-(2,6-difluorophenyl)-5-[3-[2-[5-ethyl-2-methoxy-4-[4-(4-methylsulfonyl-1-piperazinyl)-1-piperidinyl]anilino]-4-pyrimidinyl]-2-imidazo[1,2-a]pyridinyl]-2-methoxybenzamide
SMILES: CCC1=CC(=C(C=C1N2CCC(CC2)N3CCN(CC3)S(=O)(=O)C)OC)NC4=NC=CC(=N4)C5=C(N=C6N5C=CC=C6)C7=CC(=C(C=C7)OC)C(=O)NC8=C(C=CC=C8F)F
Compound: linsitinib
SMILES: [H][C@@]1(C[C@@](C)(O)C1)C1=NC(=C2N1C=CN=C2N)C1=CC2=C(C=C1)C=CC(=N2)C1=CC=CC=C1
Compound: 2-(carbamoylamino)-5-(4-fluorophenyl)-3-thiophenecarboxamide
SMILES: C1=CC(=CC=C1C2=CC(=C(S2)NC(=O)N)C(=O)N)F
Compound: N-[5-[[5-[(4-acetyl-1-piperazinyl)-oxomethyl]-4-methoxy-2-methylphenyl]thio]-2-thiazolyl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide
SMILES: CC1=C(C=C(C(=C1)OC)C(=O)N2CCN(CC2)C(=O)C)SC3=CN=C(S3)NC(=O)C4=CC=C(C=C4)CNC(C)C(C)(C)C
Compound: 3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-pyrazolyl]propanenitrile
SMILES: C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3
Compound: 5-chloro-N2-[1-(5-fluoro-2-pyrimidinyl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILES: CC1=CC(=NN1)NC2=NC(=NC=C2Cl)NC(C)C3=NC=C(C=N3)F
Compound: momelotinib
SMILES: O=C(NCC#N)C1=CC=C(C=C1)C2=CC=NC(NC3=CC=C(C=C3)N4CCOCC4)=N2
Compound: N-tert-butyl-3-[[5-methyl-2-[4-[2-(1-pyrrolidinyl)ethoxy]anilino]-4-pyrimidinyl]amino]benzenesulfonamide
SMILES: CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4
Compound: N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxo-3-pyridinecarboxamide
SMILES: CCOC1=C(C(=O)N(C=C1)C2=CC=C(C=C2)F)C(=O)NC3=CC(=C(C=C3)OC4=C(C(=NC=C4)N)Cl)F
Compound: 2,4-difluoro-N-[2-methoxy-4-[4-(4-pyridazinyl)-6-quinolinyl]-3-pyridinyl]benzenesulfonamide
SMILES: COC1=NC=CC(=C1NS(=O)(=O)C2=C(C=C(C=C2)F)F)C3=CC4=C(C=CN=C4C=C3)C5=CN=NC=C5
Compound: N-[3-(2,1,3-benzothiadiazol-4-ylamino)-2-quinoxalinyl]-4-methylbenzenesulfonamide
SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=CC=CC5=NSN=C54
Compound: 4-[(1R)-1-aminoethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
SMILES: C[C@H](C1=CC=C(C=C1)C(=O)NC2=C3C=CNC3=NC=C2)N
Compound: 3-[[4-[methyl-[2-(4-methyl-1-piperazinyl)-1-oxoethyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylic acid methyl ester
SMILES: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)NC(=C3C4=C(C=C(C=C4)C(=O)OC)NC3=O)C5=CC=CC=C5
Compound: adavosertib
SMILES: CN1CCN(CC1)C1=CC=C(NC2=NC=C3C(=O)N(CC=C)N(C3=N2)C2=CC=CC(=N2)C(C)(C)O)C=C1
Compound: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethyl-4-piperidinyl)-4-triazolyl]methylamino]-3-quinolinecarbonitrile
SMILES: CCN1CCC(CC1)N2C=C(N=N2)CNC3=CC(=C4C(=C3)C(=C(C=N4)C#N)NC5=CC(=C(C=C5)F)Cl)Cl
Compound: 6-[difluoro-[6-(1-methyl-4-pyrazolyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
SMILES: CN1C=C(C=N1)C2=NN3C(=NN=C3C(C4=CC5=C(C=C4)N=CC=C5)(F)F)C=C2
Compound: foretinib
SMILES: COC1=CC2=C(OC3=C(F)C=C(NC(=O)C4(CC4)C(=O)NC4=CC=C(F)C=C4)C=C3)C=CN=C2C=C1OCCCN1CCOCC1
Compound: 4-(2-methyl-3-propan-2-yl-4-imidazolyl)-N-(4-methylsulfonylphenyl)-2-pyrimidinamine
SMILES: CC1=NC=C(N1C(C)C)C2=NC(=NC=C2)NC3=CC=C(C=C3)S(=O)(=O)C
Compound: silver(1+) sulfadiazinate
SMILES: [Ag+].Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1
Compound: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide
SMILES: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)C=CCN(C)C
Compound: 3-(2,4-dichlorophenyl)-4-(1-methyl-3-indolyl)pyrrole-2,5-dione
SMILES: CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=C(C=C(C=C4)Cl)Cl
Compound: N-ethyl-5-(4-hydroxy-6-oxo-3-propan-2-yl-1-cyclohexa-2,4-dienylidene)-4-[4-(4-morpholinylmethyl)phenyl]-2H-isoxazole-3-carboxamide
SMILES: CCNC(=O)C1=C(C(=C2C=C(C(=CC2=O)O)C(C)C)ON1)C3=CC=C(C=C3)CN4CCOCC4
Compound: 3-[[3-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N,N-dimethyl-2-oxo-1H-indole-6-carboxamide
SMILES: CN(C)CC1=CC(=CC=C1)NC(=C2C3=C(C=C(C=C3)C(=O)N(C)C)NC2=O)C4=CC=CC=C4
Compound: 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxo-3-pyridinecarboxamide
SMILES: CC1=CC(=C(N(C1=O)C)NC2=C(C=C(C=C2)I)F)C(=O)NOCCO
Compound: 2-[4-[3-(6-quinolinylmethyl)-5-triazolo[4,5-b]pyrazinyl]-1-pyrazolyl]ethanol
SMILES: C1=CC2=C(C=CC(=C2)CN3C4=NC(=CN=C4N=N3)C5=CN(N=C5)CCO)N=C1
Compound: 2-[[7-(3,4-dimethoxyphenyl)-5-imidazo[1,2-c]pyrimidinyl]amino]-3-pyridinecarboxamide
SMILES: COC1=C(C=C(C=C1)C2=CC3=NC=CN3C(=N2)NC4=C(C=CC=N4)C(=O)N)OC
Compound: N1-[2-(1H-indol-3-yl)ethyl]-N3-pyridin-4-ylbenzene-1,3-diamine
SMILES: C1=CC=C2C(=C1)C(=CN2)CCNC3=CC=CC(=C3)NC4=CC=NC=C4
Compound: 9-(1-anilinoethyl)-7-methyl-2-(4-morpholinyl)-4-pyrido[1,2-a]pyrimidinone
SMILES: CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)NC3=CC=CC=C3)N4CCOCC4
Compound: 4-hydroxy-3-[4-(2-hydroxyphenyl)phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile
SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)C3=CSC4=C3C(=C(C(=O)N4)C#N)O)O
Compound: silychristin
SMILES: [H][C@@]1(Oc2cc(O)cc(O)c2C(=O)[C@@H]1O)c1cc(O)c2O[C@]([H])([C@H](CO)c2c1)c1ccc(O)c(OC)c1
Compound: N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C
Compound: 4-(1-aminoethyl)-N-pyridin-4-yl-1-cyclohexanecarboxamide
SMILES: CC(C1CCC(CC1)C(=O)NC2=CC=NC=C2)N
Compound: 1-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-6-pyrrolo[2,1-f][1,2,4]triazinyl]oxy]-2-propanol
SMILES: CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NN4C3=C(C(=C4)OCC(C)O)C
Compound: 3-(4-quinolinylmethylamino)-N-[4-(trifluoromethoxy)phenyl]-2-thiophenecarboxamide
SMILES: C1=CC=C2C(=C1)C(=CC=N2)CNC3=C(SC=C3)C(=O)NC4=CC=C(C=C4)OC(F)(F)F
Compound: 5-[1-(2-hydroxyethyl)-3-pyridin-4-yl-4-pyrazolyl]-2,3-dihydroinden-1-one oxime
SMILES: C1CC(=NO)C2=C1C=C(C=C2)C3=CN(N=C3C4=CC=NC=C4)CCO
Compound: linifanib
SMILES: CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N
Compound: [2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)anilino]acetate
SMILES: C1(=CC(=C(C(=C1)OC)C(=C(S(CC2=CC=C(C(=C2)NCC([O-])=O)OC)(=O)=O)[H])[H])OC)OC
Compound: 3-[3-[2-(1-piperidinyl)ethoxy]phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
SMILES: C1CCN(CC1)CCOC2=CC=CC(=C2)C3=NNC4=C3C=C(C=C4)C5=NC=NN5
Compound: 1-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]-2-methoxyphenyl]-3-[1-(5-thiazolyl)ethyl]urea
SMILES: CC(C1=CN=CS1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)OC
Compound: N-[3-[[5-iodo-4-[3-[[oxo(thiophen-2-yl)methyl]amino]propylamino]-2-pyrimidinyl]amino]phenyl]-1-pyrrolidinecarboxamide
SMILES: C1CCN(C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)NCCCNC(=O)C4=CC=CS4)I
Compound: silibinin
SMILES: [H][C@@]1(Oc2cc(ccc2O[C@@H]1CO)[C@@]1([H])Oc2cc(O)cc(O)c2C(=O)[C@@H]1O)c1ccc(O)c(OC)c1
Compound: HMN-214
SMILES: COC1=CC=C(C=C1)S(=O)(=O)N(C(C)=O)C1=CC=CC=C1\C=C\C1=CC=[N+]([O-])C=C1
Compound: [4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-(1-piperazinyl)methanone
SMILES: C1CN(CCN1)C(=O)C2=CC=C(C=C2)C=CC3=NNC4=CC=CC=C43
Compound: 4-[4-(6-methoxy-2-naphthalenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine
SMILES: COC1=CC2=C(C=C1)C=C(C=C2)C3=C(NC(=N3)C4=CC=C(C=C4)S(=O)C)C5=CC=NC=C5
Compound: 4-cyano-N-[4-(4-methyl-1-piperazinyl)-2-(4-methyl-1-piperidinyl)phenyl]-1H-pyrrole-2-carboxamide
SMILES: CC1CCN(CC1)C2=C(C=CC(=C2)N3CCN(CC3)C)NC(=O)C4=CC(=CN4)C#N
Compound: N-[5-[[6-[3-(1,3-dioxo-2-isoindolyl)phenyl]-4-pyrimidinyl]amino]-2-methylphenyl]methanesulfonamide
SMILES: CC1=C(C=C(C=C1)NC2=NC=NC(=C2)C3=CC(=CC=C3)N4C(=O)C5=CC=CC=C5C4=O)NS(=O)(=O)C
Compound: 2-amino-6-[2-(cyclopropylmethoxy)-6-oxo-1-cyclohexa-2,4-dienylidene]-4-(4-piperidinyl)-1H-pyridine-3-carbonitrile
SMILES: C1CC1COC2=CC=CC(=O)C2=C3C=C(C(=C(N3)N)C#N)C4CCNCC4
Compound: PF-573228
SMILES: CS(=O)(=O)C1=CC=CC(CNC2=NC(NC3=CC4=C(NC(=O)CC4)C=C3)=NC=C2C(F)(F)F)=C1
Compound: 4-methyl-3-[[1-methyl-6-(3-pyridinyl)-4-pyrazolo[3,4-d]pyrimidinyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NC3=NC(=NC4=C3C=NN4C)C5=CN=CC=C5
Compound: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]benzamide
SMILES: C1COC2=C(O1)C=CC(=C2)C3=C(NC(=N3)C4=CC=C(C=C4)C(=O)N)C5=CC=CC=N5
Compound: (2S)-N1-[5-(2-tert-butyl-4-thiazolyl)-4-methyl-2-thiazolyl]pyrrolidine-1,2-dicarboxamide
SMILES: CC1=C(SC(=N1)NC(=O)N2CCC[C@H]2C(=O)N)C3=CSC(=N3)C(C)(C)C
Compound: sapanisertib
SMILES: CC(C)N1N=C(C2=C1N=CN=C2N)C1=CC2=C(OC(N)=N2)C=C1
Compound: CHIR-265
SMILES: CN1C(NC2=CC=C(C=C2)C(F)(F)F)=NC2=C1C=CC(OC1=CC(=NC=C1)C1=NC=C(N1)C(F)(F)F)=C2
Compound: 2-[[5-chloro-2-[2-methoxy-4-(4-morpholinyl)anilino]-4-pyrimidinyl]amino]-N-methylbenzamide
SMILES: CNC(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCOCC4)OC
Compound: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-naphthalenecarboxamide
SMILES: C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC4=CC=CC=C43)C#N
Compound: 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-morpholinyl)-1,3-dihydrobenzimidazol-2-ylidene]-2-pyridinone
SMILES: CC1=CC(=CC2=C1NC(=C3C(=CC=NC3=O)NC[C@H](C4=CC(=CC=C4)Cl)O)N2)N5CCOCC5
Compound: 3-[1-[3-(dimethylamino)propyl]-5-methoxy-3-indolyl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILES: CN(C)CCCN1C=C(C2=C1C=CC(=C2)OC)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54
Compound: 4-[[6-(ethylamino)-2-[[1-(phenylmethyl)-5-indolyl]amino]-4-pyrimidinyl]amino]-1-cyclohexanol
SMILES: CCNC1=NC(=NC(=C1)NC2CCC(CC2)O)NC3=CC4=C(C=C3)N(C=C4)CC5=CC=CC=C5
Compound: N-[4-[1-[4-(4-acetyl-1-piperazinyl)cyclohexyl]-4-amino-3-pyrazolo[3,4-d]pyrimidinyl]-2-methoxyphenyl]-1-methyl-2-indolecarboxamide
SMILES: CC(=O)N1CCN(CC1)C2CCC(CC2)N3C4=C(C(=N3)C5=CC(=C(C=C5)NC(=O)C6=CC7=CC=CC=C7N6C)OC)C(=NC=N4)N
Compound: N-methyl-N-[4-[[6-[[1-(1-oxoprop-2-enyl)-3-piperidinyl]amino]-7H-purin-2-yl]amino]phenyl]propanamide
SMILES: CCC(=O)N(C)C1=CC=C(C=C1)NC2=NC3=C(C(=N2)NC4CCCN(C4)C(=O)C=C)NC=N3
Compound: 5-(5,6-dimethoxy-1-benzimidazolyl)-3-[(2-methylsulfonylphenyl)methoxy]-2-thiophenecarbonitrile
SMILES: COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C#N)OCC4=CC=CC=C4S(=O)(=O)C)OC
Compound: (2R)-2-amino-3-[(triphenylmethyl)thio]propanoic acid
SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SC[C@@H](C(=O)O)N
Compound: SU6656
SMILES: N1C(C(C2=C1C=CC(=C2)S(N(C)C)(=O)=O)=CC=3NC4=C(C3)CCCC4)=O
Compound: 2,3-bis[amino-[(2-aminophenyl)thio]methylidene]butanedinitrile
SMILES: C1=CC=C(C(=C1)N)SC(=C(C#N)C(=C(N)SC2=CC=CC=C2N)C#N)N
Compound: LSM-1221
SMILES: CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC
Compound: (3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)-4-pyrimidinyl]-N-cyclohexyl-6-methyl-3-piperidinecarboxamide
SMILES: C[C@@H]1CC[C@@H](CN1C2=NC(=NC(=C2)C3=CC4=C(C=C3)C(=NN4)N)NC)C(=O)NC5CCCCC5
Compound: N-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-quinazolinyl]-4-(1-piperidinyl)-2-butenamide
SMILES: COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)C=CCN4CCCCC4
Compound: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-quinazolinyl]-2-propenamide
SMILES: C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl
Compound: [4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
SMILES: CC1=CC=CC=C1C(=O)C2=C(C=C(C=C2)NC3=C(C=C(C=C3)Br)N)Cl
Compound: 4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]-N-(4-pyrrolidin-1-ylpiperidin-1-yl)benzamide
SMILES: C1CCN(C1)C2CCN(CC2)NC(=O)C3=CC=C(C=C3)NC4=NC=CC(=N4)C5=CC6=CC=CC=C6S5
Compound: octamethyltrisiloxane
SMILES: [Si](O[Si](O[Si](C)(C)C)(C)C)(C)(C)C
Compound: [5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol
SMILES: C[C@@H]1CN(C[C@H](O1)C)C2=NC3=C(C=CC(=N3)C4=CC(=C(C=C4)OC)CO)C(=N2)N5CCOCC5
Compound: LSM-1231
SMILES: C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(CO)O
Compound: N-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(5-nitro-2-furanyl)methanimine
SMILES: CC1CS(=O)(=O)CCN1N=CC2=CC=C(O2)[N+](=O)[O-]
Compound: 2-[2-hex-1-ynyl-6-(methylamino)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: CCCCC#CC1=NC2=C(C(=N1)NC)N=CN2C3C(C(C(O3)CO)O)O
Compound: 5-[[4-(4-hydroxyphenyl)-1-piperazinyl]sulfonyl]-1,3-dihydroindol-2-one
SMILES: C1CN(CCN1C2=CC=C(C=C2)O)[S+](=O)(C3=CC4=C(C=C3)NC(=O)C4)[O-]
Compound: 3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methyl-1-piperidinyl)-1-propanone
SMILES: CC1CCCN(C1)C(=O)CC(C2=CC=C(C=C2)OC)C3=C(C=C(C=C3OC)OC)O
Compound: (13S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CCC3C(C1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4
Compound: 7-[3-iodoprop-2-enyl(propyl)amino]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILES: CCCN(CC=CI)C1CCC2=C(C1)C=C(C=C2)O
Compound: N-[(5-bromo-8-hydroxy-7-quinolinyl)-(2-furanyl)methyl]propanamide
SMILES: CCC(=O)NC(C1=CC=CO1)C2=CC(=C3C=CC=NC3=C2O)Br
Compound: 6-[4-methoxy-3-(3-oxolanyloxy)phenyl]-3-[2-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILES: COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4C(F)(F)F)OC5CCOC5
Compound: 4-hydroxy-2-(1-methylethenyl)-2,3-dihydrobenzofuran-5-carboxylic acid
SMILES: CC(=C)C1CC2=C(O1)C=CC(=C2O)C(=O)O
Compound: 2-[[2-[[2-amino-4-(methylthio)-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-phenylpropanoic acid
SMILES: CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCSC)N
Compound: 6-[(2-fluorophenyl)methyl]-2-(1-hydroxyethyl)-4-methyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone
SMILES: CC(C1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)CC4=CC=CC=C4F)O
Compound: (13S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILES: C[C@]12CCC3C(C1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O
Compound: 3-(3-ethyl-1-methyl-3-azepanyl)phenol
SMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O
Compound: acetic acid [(1R,4bR,5R,10aR,12aR)-1-(3-furanyl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f][2]benzopyran-5-yl] ester
SMILES: CC(=O)O[C@@H]1CC2[C@](CCC(=O)C2(C)C)(C3[C@@]1(C4=CC(=O)O[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C
Compound: 3-methyl-2-[[2-(methylamino)-1-oxopropyl]amino]-N-[1-oxo-1-(phenylhydrazo)propan-2-yl]butanamide
SMILES: CC(C)C(C(=O)NC(C)C(=O)NNC1=CC=CC=C1)NC(=O)C(C)NC
Compound: (3,4-dimethoxyphenyl)-[1-(2-phenylethyl)-3-piperidinyl]methanone
SMILES: COC1=C(C=C(C=C1)C(=O)C2CCCN(C2)CCC3=CC=CC=C3)OC
Compound: 1-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-phenylurea
SMILES: C1=CC=C(C=C1)NC(=O)NCCNCC(COC2=CC=CC=C2C#N)O
Compound: N-(1-cyano-3-pyrrolidinyl)-3-methoxybenzenesulfonamide
SMILES: COC1=CC(=CC=C1)S(=O)(=O)NC2CCN(C2)C#N
Compound: Simplexoside
SMILES: COc1cc(ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2OCOc2c1
Compound: 2-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
SMILES: CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CC(CCC2CCCO)O)O
Compound: 4-(aminomethyl)-N-[1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-1-cyclohexanecarboxamide
SMILES: CCCCCCCCNC(=O)C(CC1=CC=C(C=C1)OCC2=CC=NC=C2)NC(=O)C3CCC(CC3)CN
Compound: 3-[[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxoethyl]hydrazo]-3-oxo-2-phenylpropanoic acid (phenylmethyl) ester
SMILES: CC(C)(C)OC(=O)NCC(=O)NNC(=O)C(C1=CC=CC=C1)C(=O)OCC2=CC=CC=C2
Compound: 3-[(3,4-dichlorophenyl)methylamino]propyl-(diethoxymethyl)phosphinic acid
SMILES: CCOC(OCC)P(=O)(CCCNCC1=CC(=C(C=C1)Cl)Cl)O
Compound: butanoic acid [2-hydroxy-2-oxo-6-[6-(1-oxobutylamino)-9-purinyl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester
SMILES: CCCC(=O)NC1=NC=NC2=C1N=CN2C3C(C4C(O3)COP(=O)(O4)O)OC(=O)CCC
Compound: 3-hydroxy-2-phenylpropanoic acid (8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) ester
SMILES: CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C
Compound: (2-ethyl-1-piperidinyl)-[4-[hydroxy(diphenyl)methyl]-1-triazolyl]methanone
SMILES: CCC1CCCCN1C(=O)N2C=C(N=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
Compound: 1-[3-methyl-2-[[2-(methylamino)-1-oxopropyl]amino]-1-oxobutyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-pyrrolidinecarboxamide
SMILES: CC(C)C(C(=O)N1CCCC1C(=O)NC2CCCC3=CC=CC=C23)NC(=O)C(C)NC
Compound: N-[4-[[2-methoxy-5-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)phenyl]methoxy]phenyl]acetamide
SMILES: CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3)OC
Compound: LSM-1272
SMILES: C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6CC9=CC=CC=C9
Compound: 2,4-dihydroxyhept-2-enedioic acid
SMILES: OC(CCC(O)=O)C=C(O)C(O)=O
Compound: simvastatin
SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Compound: LSM-1274
SMILES: C1CC2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C1O2)C7=C53)C(=O)NC6=O
Compound: (3-propan-2-yloxyphenyl)-[1-[(1-propan-2-yl-4-pyrazolyl)methyl]-3-piperidinyl]methanone
SMILES: CC(C)N1C=C(C=N1)CN2CCCC(C2)C(=O)C3=CC(=CC=C3)OC(C)C
Compound: 2-[(5-chloro-1,3-benzothiazol-2-yl)thio]-N-[3-(4-morpholinylsulfonyl)phenyl]propanamide
SMILES: CC(C(=O)NC1=CC(=CC=C1)S(=O)(=O)N2CCOCC2)SC3=NC4=C(S3)C=CC(=C4)Cl
Compound: butanoic acid [(4aS,7S,7aS)-2-hydroxy-2-oxo-6-[6-oxo-2-(1-oxobutylamino)-3H-purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester
SMILES: CCCC(=O)NC1=NC(=O)C2=C(N1)N(C=N2)C3[C@H]([C@@H]4[C@@H](O3)COP(=O)(O4)O)OC(=O)CCC
Compound: 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-[(4-nitrophenyl)methyl] ester
SMILES: CCOC(=O)C1=C(NC(=C(C1C#CC2=CC=CC=C2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)C
Compound: 3-hydroxy-2-phenylpropanoic acid [(5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] ester
SMILES: CC(C)[N+]1([C@@H]2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C
Compound: 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-(2-methoxyethyl) ester O5-(3-phenylprop-2-enyl) ester
SMILES: CC1=C(C(C(=C(N1)C)C(=O)OCC=CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCOC
Compound: 2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(2-methyl-1-oxobutyl)-2-dibenzofuranyl]-1-butanone
SMILES: CCC(C)C(=O)C1=C(C2=C(C(=C1O)C)OC3=C2C(=C(C(=C3C)O)C(=O)C(C)CC)O)O
Compound: 2-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]acetic acid (phenylmethyl) ester
SMILES: CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2
Compound: LSM-1287
SMILES: CCOC(=O)CCCC(=O)NC1=C2C(C3=C(C=CC4=CC=CC=C43)OC2=NC=N1)C5=CC=CC=C5
Compound: Sinalbin
SMILES: OC[C@H]1O[C@@H](SC(Cc2ccc(O)cc2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 1-[3-methyl-2-[[2-(methylamino)-1-oxopropyl]amino]-1-oxobutyl]-N-(5-quinolinyl)-2-pyrrolidinecarboxamide
SMILES: CC(C)C(C(=O)N1CCCC1C(=O)NC2=CC=CC3=C2C=CC=N3)NC(=O)C(C)NC
Compound: 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
SMILES: C[C@H](C(C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC
Compound: LSM-1290
SMILES: COC1=CC23CCCN2CCC4=CC5=C(C=C4C3C1O)OCO5
Compound: (4aR,8aR,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one
SMILES: C1CN2CC3=CCOC4CC(=O)N5C6[C@H]4[C@H]3CC2[C@@]61C7=CC=CC=C75
Compound: 3,4-dimethoxybenzoic acid 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl ester
SMILES: CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C(C)CC2=CC=C(C=C2)OC
Compound: 2-hydroxy-2-phenylacetic acid [(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester
SMILES: CN1[C@H]2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O
Compound: LSM-1300
SMILES: CCC(C(=O)NC1C2CC3CC1CC(C2)C3)OC(=O)C4=CC(=C(C=C4)S(=O)(=O)C)[N+](=O)[O-]