MonarchInit/C3PO huggingface dataset:
Compound: 3-hydroxypregnan-20-one
SMILES: [H][C@@]12CCC3CC(O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]([H])(CC[C@@]21[H])C(C)=O
Compound: brexanolone
SMILES: [H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
Compound: 3-hydroxy-5alpha-pregnan-20-one
SMILES: [H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(O)C2
Compound: 3-hydroxy-5beta-pregnan-20-one
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(O)C2
Compound: acitretin
SMILES: [H]C(=CC(C)=CC(O)=O)C=C(C)C=C([H])c1c(C)cc(OC)c(C)c1C
Compound: all-trans-acitretin
SMILES: COc1cc(C)c(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)c(C)c1C
Compound: 2Z-acitretin
SMILES: COc1cc(C)c(\C=C\C(C)=C\C=C\C(C)=C/C(O)=O)c(C)c1C
Compound: 2Z,4Z-acitretin
SMILES: COc1cc(C)c(\C=C\C(C)=C\C=C/C(C)=C\C(O)=O)c(C)c1C
Compound: chloroquine sulfate
SMILES: [H+].[H+].[O-]S([O-])(=O)=O.CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
Compound: ferreirin
SMILES: COc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(O)c1
Compound: 3,3'-diindolylmethane
SMILES: C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
Compound: pamoic acid
SMILES: OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O
Compound: pamoate(2-)
SMILES: Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O
Compound: deptropine
SMILES: CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12
Compound: ferrichrome
SMILES: [H][C@]12CCCN3O[Fe-3]456(ON(CCC[C@]([H])(NC(=O)CNC(=O)CNC(=O)CNC1=O)C(=O)N[C@@]([H])(CCCN(O4)C(C)=[O+]5)C(=O)N2)C(C)=[O+]6)[O+]=C3C
Compound: deptropine citrate
SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12
Compound: 1,4-benzoquinone imine
SMILES: N=C1C=CC(=O)C=C1
Compound: pefloxacin mesylate
SMILES: [H+].CS([O-])(=O)=O.CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1
Compound: 2,3-dihydroxybenzaldehyde
SMILES: [H]C(=O)c1cccc(O)c1O
Compound: 2,4-dihydroxybenzaldehyde
SMILES: [H]C(=O)c1ccc(O)cc1O
Compound: pefloxacin
SMILES: CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1
Compound: ferricyanide
SMILES: N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N
Compound: (R)-naringenin
SMILES: Oc1ccc(cc1)[C@H]1CC(=O)c2c(O)cc(O)cc2O1
Compound: naringenin
SMILES: Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1
Compound: 3,5-dihydroxybenzaldehyde
SMILES: [H]C(=O)c1cc(O)cc(O)c1
Compound: 3,4-dihydroxybenzaldehyde
SMILES: [H]C(=O)c1ccc(O)c(O)c1
Compound: 2,6-dihydroxybenzaldehyde
SMILES: [H]C(=O)c1c(O)cccc1O
Compound: sophoraflavanone B
SMILES: CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1
Compound: leachianone G
SMILES: CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O
Compound: sophoraflavanone G
SMILES: CC(=C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O
Compound: 7-methyl-GTP
SMILES: C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12
Compound: retinol
SMILES: CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CCO
Compound: pizotifen
SMILES: CN1CCC(CC1)=C1c2ccccc2CCc2sccc12
Compound: pizotifen malate
SMILES: OC(CC(O)=O)C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2sccc12
Compound: pizotifen maleate
SMILES: OC(=O)\C=C/C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2sccc12
Compound: dihydrocarveol
SMILES: CC1CCC(CC1O)C(C)=C
Compound: selegiline
SMILES: CC(Cc1ccccc1)N(C)CC#C
Compound: (+)-dexrazoxane
SMILES: C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
Compound: dexrazoxane hydrochloride
SMILES: [H+].[Cl-].C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
Compound: razoxane
SMILES: CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
Compound: 7-methyl-GTP(1+)
SMILES: C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12
Compound: 4,4'-propane-1,3-diyldipiperazine-2,6-dione
SMILES: O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1
Compound: (+)-neoisodihydrocarveol
SMILES: C[C@H]1CC[C@H](C[C@H]1O)C(C)=C
Compound: (+)-isodihydrocarveol
SMILES: C[C@H]1CC[C@H](C[C@@H]1O)C(C)=C
Compound: (+)-dihydrocarveol
SMILES: C[C@H]1CC[C@@H](C[C@@H]1O)C(C)=C
Compound: trimercury(2+)
SMILES: [Hg+][Hg][Hg+]
Compound: tetramercury(2+)
SMILES: [Hg+][Hg][Hg][Hg+]
Compound: 4-isopropenyl-7-methyloxepan-2-one
SMILES: CC1CCC(CC(=O)O1)C(C)=C
Compound: pralidoxime mesylate
SMILES: CS([O-])(=O)=O.C[n+]1ccccc1\C=N\O
Compound: 7-isopropyl-4-methyloxepan-2-one
SMILES: CC1CCC(OC(=O)C1)C(C)C
Compound: (1R,2R,4S)-limonene-1,2-diol
SMILES: CC(=C)[C@H]1CC[C@@](C)(O)[C@H](O)C1
Compound: (1R,4S)-1-hydroxylimonen-2-one
SMILES: CC(=C)[C@H]1CC[C@@](C)(O)C(=O)C1
Compound: 1-hydroxylimonen-2-one
SMILES: CC(=C)C1CCC(C)(O)C(=O)C1
Compound: (4R,7S)-7-isopropyl-4-methyloxepan-2-one
SMILES: C[C@@H]1CC[C@H](OC(=O)C1)C(C)C
Compound: (4R,7R)-7-isopropyl-4-methyloxepan-2-one
SMILES: C[C@@H]1CC[C@@H](OC(=O)C1)C(C)C
Compound: octacontaboron
SMILES: [B]1234[B]567[B]89%10[B]%11%12%13[B]%14%15%16[B]11([B]%17%18%19[B]%20%21%22[B]22%23[B]%24%25%26[B]%27%28%29[B]55([B]%30%31%32[B]88%33[B]%34%35%36[B]%37%38%39[B]%11%11([B]%40%41%42[B]%14%14%43[B]%44%45%46[B]%17%17([B]%47%48%49[B]%50%51%52[B]%20%20([B]%53%54%55[B]%24%24([B]%56%57%58[B]%27%27%59[B]%60%61%62[B]%30%30([B]%63%64%65[B]%34%34([B]%66%67%68[B]%37%37%69[B]%70%71%72[B]%40%40([B]%73%74%75[B]%44%44([B]%47%47%76[B]%77%78%79[B]%80%81%82[B]%50%50([B]%53%53%83[B]%84%85%86[B]%56%56([B]%87%88%89[B]%60%60([B]%63%63%90[B]%91%92%93[B]%66%66([B]%94%95%96[B]%70%70([B]%73%73%97[B]%77%77([B]%98%99%100[B]%80%80%101[B]%84%84([B]%87%87%102[B]%91%91([B]%94%98([B]%95%70%73%77%99)[B]%100%80%84%87%91)[B]%88%60%63%92%102)[B]%81%50%53%85%101)[B]%74%44%47%78%97)[B]%67%37%71%66%96)[B]%64%34%68%90%93)[B]%57%27%61%56%89)[B]%54%24%58%83%86)[B]%48%51%76%79%82)[B]%41%14%45%40%75)[B]%38%11%42%69%72)[B]%318%35%30%65)[B]%285%32%59%62)[B]%212%25%20%55)[B]%18%22%17%49%52)[B]%151%19%43%46)[B]9%12%33%36%39)[B]36%23%26%29)[B]47%10%13%16
Compound: D-allofuranose
SMILES: [H][C@@]1(OC(O)[C@H](O)[C@@H]1O)[C@H](O)CO
Compound: alpha-D-allofuranose
SMILES: [H][C@@]1(O[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO
Compound: beta-D-allofuranose
SMILES: [H][C@@]1(O[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO
Compound: L-allofuranose
SMILES: [H][C@]1(OC(O)[C@@H](O)[C@H]1O)[C@@H](O)CO
Compound: alpha-L-allofuranose
SMILES: [H][C@]1(O[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO
Compound: beta-L-allofuranose
SMILES: [H][C@]1(O[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO
Compound: 5-methylthio-2-oxopentanoic acid
SMILES: CSCCCC(=O)C(O)=O
Compound: 2-(2-methylthioethyl)malic acid
SMILES: CSCCC(O)(CC(O)=O)C(O)=O
Compound: 2-(3-methylthiopropyl)malic acid
SMILES: CSCCCC(O)(CC(O)=O)C(O)=O
Compound: pantoprazole sodium
SMILES: [Na+].COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC
Compound: (1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid
SMILES: O[C@@H]1[C@@H](OC(=C)C(O)=O)C=C[C@@H]([C@H]1C(O)=O)C(=O)CCC(O)=O
Compound: chrysanthemyl diphosphate
SMILES: CC(C)=CC1C(COP(O)(=O)OP(O)(O)=O)C1(C)C
Compound: (R,R)-chrysanthemyl diphosphate
SMILES: CC(C)=C[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)C1(C)C
Compound: esomeprazole
SMILES: COc1ccc2[nH]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C
Compound: farnesyl diphosphate
SMILES: CC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O
Compound: (1S,2S,3S)-prephytoene diphosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: (R)-lavandulyl diphosphate
SMILES: CC(=C)[C@H](COP(O)(=O)OP(O)(O)=O)CC=C(C)C
Compound: lavandulol
SMILES: CC(C)=CCC(CO)C(C)=C
Compound: (S)-lavandulol
SMILES: CC(C)=CC[C@H](CO)C(C)=C
Compound: (R)-lavandulol
SMILES: CC(C)=CC[C@@H](CO)C(C)=C
Compound: lavandulyl diphosphate
SMILES: CC(=C)C(COP(O)(=O)OP(O)(O)=O)CC=C(C)C
Compound: sapphyrin PCI-2000
SMILES: CCc1c(CC)c2cc3nc(cc4[nH]c(c(CC)c4CC)c4[nH]c(cc5nc(cc1[nH]2)c(CCCO)c5C)c(CC)c4CC)c(C)c3CCCO
Compound: sapphyrin PCI-2051
SMILES: CCc1c(CC)c2cc3nc(cc4[nH]c(c(CC)c4CC)c4[nH]c(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)c(CC)c4CC)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC
Compound: sapphyrin PCI-2050
SMILES: CCc1c(C)c2[nH]c1cc1nc(cc3[nH]c(cc4nc(cc5[nH]c2c(C)c5CC)c(C)c4CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c(CC)c3CC)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c1C
Compound: sapphyrin PCI-2052
SMILES: CCc1c(CC)c2cc3nc(cc4[nH]c(c(C)c4C)c4[nH]c(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)c(C)c4C)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC
Compound: sapphyrin PCI-2053
SMILES: CCc1c(CC)c2cc3nc(cc4ccc([nH]4)c4ccc(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)[nH]4)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC
Compound: cadmium sulfate
SMILES: [Cd++].[O-]S([O-])(=O)=O
Compound: 1,9-dideoxyforskolin
SMILES: [H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]1(C)CCCC2(C)C)C=C
Compound: 9-deoxyforskolin
SMILES: [H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]1(C)[C@@H](O)CCC2(C)C)C=C
Compound: terpentecin
SMILES: [H][C@@]12CCC=C(C)[C@@]1(C)C(=O)[C@H](O)[C@@H](C)[C@@]2(C)C[C@@H](O)[C@@]1(CO1)C(=O)C=O
Compound: terpentetriene
SMILES: [H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CCC(=C)C=C
Compound: terpentedienyl diphosphate
SMILES: [H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
Compound: podophyllotoxin
SMILES: [H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O
Compound: esomeprazole magnesium
SMILES: [Mg++].COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C.COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C
Compound: 1,3-oxazolidine
SMILES: C1COCN1
Compound: 1,2-oxazolidine
SMILES: C1CNOC1
Compound: pizotifen(1+)
SMILES: C[NH+]1CCC(CC1)=C1c2ccccc2CCc2sccc12
Compound: ferrocyanide
SMILES: N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N
Compound: gallamine
SMILES: CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC
Compound: (-)-selegiline(1+)
SMILES: [H][N+](C)(CC#C)[C@H](C)Cc1ccccc1
Compound: pantoprazole(1-)
SMILES: COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC
Compound: (-)-1,2-campholide
SMILES: CC1(C)[C@@H]2CC[C@@]1(C)OC(=O)C2
Compound: cimetidine hydrochloride
SMILES: [H+].[Cl-].CN\C(NCCSCc1nc[nH]c1C)=N\C#N
Compound: tetrasulfane
SMILES: [H]SSSS[H]
Compound: 6-methylprednisolone
SMILES: CC1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12
Compound: tris(nicotinato)chromium
SMILES: O=C1O[Cr]23(OC(=O)C4=CC=C[N]2=C4)(OC(=O)C2=CC=C[N]3=C2)[N]2=CC1=CC=C2
Compound: tris(picolinato)chromium
SMILES: O=C1O[Cr]23(OC(=O)C4=CC=CC=[N]24)(OC(=O)C2=CC=CC=[N]32)[N]2=CC=CC=C12
Compound: (R)-rosmarinic acid
SMILES: OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1
Compound: (S)-rosmarinic acid
SMILES: OC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1
Compound: homatropine methylbromide
SMILES: [Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)c1ccccc1
Compound: pentasulfane
SMILES: [H]SSSSS[H]
Compound: dihydromethanophenazine
SMILES: CC(CCOc1ccc2Nc3ccccc3Nc2c1)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: famotidine hydrochloride
SMILES: [H+].[Cl-].NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
Compound: nitisinone
SMILES: [O-][N+](=O)c1cc(ccc1C(=O)C1C(=O)CCCC1=O)C(F)(F)F
Compound: miglustat
SMILES: CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: hemin
SMILES: CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe]3(Cl)(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2
Compound: cysteamine bitartrate
SMILES: [H+].[H+].NCCS.OC(C(O)C([O-])=O)C([O-])=O
Compound: tuberculosinol
SMILES: C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\CO
Compound: tuberculosinyl diphosphate
SMILES: [H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
Compound: alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-alpha-D-Glcp
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: atrolactic acid
SMILES: CC(O)(C(O)=O)c1ccccc1
Compound: 2-naphthyloxyacetic acid
SMILES: OC(=O)COc1ccc2ccccc2c1
Compound: succinamic acid
SMILES: NC(=O)CCC(O)=O
Compound: 3',4',7-trihydroxyisoflavone
SMILES: OC1=CC=C2C(OC=C(C2=O)C2=CC=C(O)C(O)=C2)=C1
Compound: alpha-berbine
SMILES: [H][C@@]12Cc3ccccc3CN1CCc1ccccc21
Compound: (Z)-octadec-11-enol
SMILES: CCCCCC\C=C/CCCCCCCCCCO
Compound: 2-methylpyridine
SMILES: Cc1ccccn1
Compound: aldehydo-D-glucose 3-phosphate
SMILES: [H]C(=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H](O)CO
Compound: 4-hydroxyphenylglycine
SMILES: NC(C(O)=O)c1ccc(O)cc1
Compound: cyprinol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(CO)CO
Compound: 5alpha-cyprinol
SMILES: [H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)CO
Compound: disulfanediylbis(phosphonic acid)
SMILES: OP(O)(=O)SSP(O)(O)=O
Compound: indophenol
SMILES: Oc1ccc(cc1)N=C1C=CC(=O)C=C1
Compound: (Z)-glutaconic acid
SMILES: OC(=O)C\C=C/C(O)=O
Compound: N-(3-carboxypropanoyl)-N-hydroxyputrescine
SMILES: NCCCCN(O)C(=O)CCC(O)=O
Compound: pre-putrebactin
SMILES: NCCCCN(O)C(=O)CCC(=O)NCCCCN(O)C(=O)CCC(O)=O
Compound: putrebactin
SMILES: ON1CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC1=O
Compound: alcaligin
SMILES: O[C@H]1CCN(O)C(=O)CCC(=O)NC[C@@H](O)CCN(O)C(=O)CCC(=O)NC1
Compound: 10beta-hydroxytaxa-4(20),11-dien-5alpha-yl acetate
SMILES: [H][C@]12CCC(C)=C([C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C
Compound: desferrioxamine E
SMILES: ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O
Compound: phenprocoumon
SMILES: CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
Compound: desferrioxamine G
SMILES: NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(O)=O
Compound: ferrioxamine B
SMILES: CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2
Compound: N-(3-carboxypropanoyl)-N-hydroxycadaverine
SMILES: NCCCCCN(O)C(=O)CCC(O)=O
Compound: 3-(hydroxyamino)phenol
SMILES: ONc1cccc(O)c1
Compound: (S)-carnitinamide
SMILES: C[N+](C)(C)C[C@@H](O)CC(N)=O
Compound: 1-naphthylamine
SMILES: Nc1cccc2ccccc12
Compound: 6-hydroxy-3,7-dimethyloctanoic acid
SMILES: CC(C)C(O)CCC(C)CC(O)=O
Compound: 6-hydroxy-3-isopropenylheptanoic acid
SMILES: CC(O)CCC(CC(O)=O)C(C)=C
Compound: desferrioxamine D1
SMILES: CC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O
Compound: 2,5-diphenylfuran
SMILES: O1C(C2=CC=CC=C2)=CC=C1C3=CC=CC=C3
Compound: 2,4-diphenylfuran
SMILES: C=1C=CC=CC1C2=COC(=C2)C3=CC=CC=C3
Compound: citronellol
SMILES: CC(CCO)CCC=C(C)C
Compound: cis-vaccenic acid
SMILES: CCCCCC\C=C/CCCCCCCCCC(O)=O
Compound: 2-decenoic acid
SMILES: [H]C(=CCCCCCCC)C(O)=O
Compound: cis-2-decenoic acid
SMILES: CCCCCCC\C=C/C(O)=O
Compound: trans-2-decenoic acid
SMILES: CCCCCCC\C=C\C(O)=O
Compound: pyrrolidin-2-ylmethylamine
SMILES: NCC1CCCN1
Compound: (R)-pyrrolidin-2-ylmethylamine
SMILES: NC[C@H]1CCCN1
Compound: anthracen-9-amine
SMILES: Nc1c2ccccc2cc2ccccc12
Compound: phenanthren-9-amine
SMILES: Nc1cc2ccccc2c2ccccc12
Compound: bayogenin
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O
Compound: trans,trans-hepta-2,4,6-trienoic acid
SMILES: OC(=O)\C=C\C=C\C=C
Compound: hepta-2,4,6-trienoic acid
SMILES: [H]C(C=C)=C([H])C([H])=C([H])C(O)=O
Compound: cis,trans-hepta-2,4,6-trienoic acid
SMILES: OC(=O)\C=C/C=C/C=C
Compound: Fetidine
SMILES: COc1cc2CCN(C)[C@@H](Cc3ccc(OC)c(OC)c3Oc3cc4C[C@@H]5N(C)CCc6cc(OC)c(O)c(-c4cc3OC)c56)c2cc1OC
Compound: sulfurodithioic O,O-acid
SMILES: [H]OS(=S)(=S)O[H]
Compound: sulfurodithioic S,S-acid
SMILES: [H]SS(=O)(=O)S[H]
Compound: vaccenate(1-)
SMILES: [H]C(CCCCCC)=C([H])CCCCCCCCCC([O-])=O
Compound: fexofenadine
SMILES: CC(C)(C(O)=O)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1
Compound: phentermine hydrochloride
SMILES: [Cl-].CC(C)([NH3+])Cc1ccccc1
Compound: phentermine(1+)
SMILES: CC(C)([NH3+])Cc1ccccc1
Compound: Fexofenadine hydrochloride
SMILES: C1=CC=CC(=C1)C(C=2C=CC=CC2)(C3CCN(CC3)CCCC(C4=CC=C(C=C4)C(C(O)=O)(C)C)O)O.Cl
Compound: lidocaine hydrochloride
SMILES: [Cl-].CC[NH+](CC)CC(=O)Nc1c(C)cccc1C
Compound: 24-hydroxycholesterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C
Compound: (24R)-24-hydroxycholesterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C
Compound: 7alpha,24-dihydroxycholesterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C
Compound: (24R)-7alpha,24-dihydroxycholesterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C
Compound: sulfoacetic acid
SMILES: OC(=O)CS(O)(=O)=O
Compound: N-methylnicotinic acid
SMILES: C[n+]1cccc(c1)C(O)=O
Compound: catecholate(1-)
SMILES: Oc1ccccc1[O-]
Compound: phenolate
SMILES: [O-]c1ccccc1
Compound: FMNH(.)
SMILES: Cc1cc2[N]c3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c2cc1C
Compound: (R)-beta-alanopine
SMILES: C[C@@H](NCCC(O)=O)C(O)=O
Compound: (S)-beta-alanopine
SMILES: C[C@H](NCCC(O)=O)C(O)=O
Compound: butyl isothiocyanate
SMILES: CCCCN=C=S
Compound: cis-N-methyl-alpha-berbine
SMILES: [H][C@@]12Cc3ccccc3C[N@+]1(C)CCc1ccccc21
Compound: N-methyl-alpha-berbine
SMILES: [H][C@@]12Cc3ccccc3C[N+]1(C)CCc1ccccc21
Compound: Fibrin
SMILES: CNC(=O)CNC(=O)CN
Compound: (S)-cis-N-methylcanadine
SMILES: [H][C@@]12Cc3ccc(OC)c(OC)c3C[N@+]1(C)CCc1cc3OCOc3cc21
Compound: (S)-trans-N-methylcanadine
SMILES: [H][C@@]12Cc3ccc(OC)c(OC)c3C[N@@+]1(C)CCc1cc3OCOc3cc21
Compound: menthofuran
SMILES: CC1CCc2c(C)coc2C1
Compound: cis-isoeugenol
SMILES: COc1cc(\C=C/C)ccc1O
Compound: (-)-menthofuran
SMILES: C[C@H]1CCc2c(C)coc2C1
Compound: trans-isoeugenol
SMILES: COc1cc(\C=C\C)ccc1O
Compound: 3-(beta-D-ribofuranosyl)uric acid
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c2[nH]c(=O)[nH]c2c(=O)[nH]c1=O
Compound: 9-(beta-D-ribofuranosyl)uric acid
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c2[nH]c(=O)[nH]c(=O)c2[nH]c1=O
Compound: cis-isomethyleugenol
SMILES: COc1ccc(\C=C/C)cc1OC
Compound: lambda(4)-tellane
SMILES: [H][Te]([H])([H])[H]
Compound: hydrogen trithiocarbonate
SMILES: SC([S-])=S
Compound: diaquaoxonium
SMILES: [OH2+][H-][OH+][H-][OH2+]
Compound: N-acetyl-beta-D-glucosamine 6-phosphate
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O
Compound: levosimendan
SMILES: C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1
Compound: isobutyl acetate
SMILES: CC(C)COC(C)=O
Compound: trans-2-octadecenoyl-CoA
SMILES: CCCCCCCCCCCCCCC\C=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
Compound: 3-oxooctadecanoyl-CoA
SMILES: CCCCCCCCCCCCCCCC(=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: trans-octadec-2-enoic acid
SMILES: CCCCCCCCCCCCCCC\C=C\C(O)=O
Compound: octadec-2-enoic acid
SMILES: [H]C(CCCCCCCCCCCCCCC)=C([H])C(O)=O
Compound: octadec-2-ene
SMILES: [H]C(C)=C([H])CCCCCCCCCCCCCCC
Compound: cis-octadec-2-enoic acid
SMILES: CCCCCCCCCCCCCCC\C=C/C(O)=O
Compound: 3-oxooctadecanoic acid
SMILES: C(CCCCCCCC)CCCCCCC(CC(O)=O)=O
Compound: (S)-3-hydroxyoctadecanoyl-CoA
SMILES: CCCCCCCCCCCCCCC[C@H](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-hydroxyoctadecanoic acid
SMILES: CCCCCCCCCCCCCCCC(O)CC(O)=O
Compound: (S)-3-hydroxyoctadecanoic acid
SMILES: O=C(C[C@H](CCCCCCCCCCCCCCC)O)O
Compound: arbutamine
SMILES: O[C@@H](CNCCCCc1ccc(O)cc1)c1ccc(O)c(O)c1
Compound: 3-hydroxyoctadecanoyl-CoA
SMILES: CCCCCCCCCCCCCCCC(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: 2-methylbutyl acetate
SMILES: CCC(C)COC(C)=O
Compound: 9xi-episterol
SMILES: [H][C@@]12CC=C3C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2
Compound: 1H-silole
SMILES: [SiH2]1C=CC=C1
Compound: 3H-silole
SMILES: C1C=C[SiH]=C1
Compound: ficine
SMILES: CN1CCCC1c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1
Compound: 4beta-methylzymosterol-4alpha-carboxylic acid
SMILES: [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C
Compound: 2H-silole
SMILES: C1C=CC=[SiH]1
Compound: 3-dehydro-4-methylzymosterol
SMILES: [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C
Compound: N(tele)-methyl-L-histidine
SMILES: Cn1cnc(C[C@H](N)C(O)=O)c1
Compound: Filixic acid BBB
SMILES: CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)c1O
Compound: N(alpha)-methyl-L-histidine
SMILES: CN[C@@H](Cc1c[nH]cn1)C(O)=O
Compound: precorrin-2
SMILES: C[C@]1(CC(O)=O)[C@H](CCC(O)=O)\C2=C\c3[nH]c(Cc4[nH]c(\C=C5/N=C(/C=C1\N2)[C@@H](CCC(O)=O)[C@]5(C)CC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CCC(O)=O)c3CC(O)=O
Compound: N-formyl-L-tyrosine
SMILES: [H]C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: 5-(methylsulfanyl)-2,3-dioxopentyl phosphate
SMILES: CSCCC(=O)C(=O)COP(O)(O)=O
Compound: 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate
SMILES: [H]C(OP(O)(O)=O)=C(O)C(=O)CCSC
Compound: 2-hydroxy-3-oxobutyl phosphate
SMILES: CC(=O)C(O)COP(O)(O)=O
Compound: dityrosine
SMILES: NC(Cc1ccc(O)c(c1)-c1cc(CC(N)C(O)=O)ccc1O)C(O)=O
Compound: (2S)-2-hydroxy-3-oxobutyl phosphate
SMILES: CC(=O)[C@@H](O)COP(O)(O)=O
Compound: LL-dityrosine
SMILES: N[C@@H](Cc1ccc(O)c(c1)-c1cc(C[C@H](N)C(O)=O)ccc1O)C(O)=O
Compound: Finaconitine
SMILES: CCN1C[C@]2(COC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@@]34[C@@H]2C[C@@](O)(C13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@]1(O)[C@H]2OC
Compound: DD-dityrosine
SMILES: N[C@H](Cc1ccc(O)c(c1)-c1cc(C[C@@H](N)C(O)=O)ccc1O)C(O)=O
Compound: N,N'-diformyldityrosine
SMILES: [H]C(=O)NC(Cc1ccc(O)c(c1)-c1cc(CC(NC([H])=O)C(O)=O)ccc1O)C(O)=O
Compound: (R)-2-hydroxybutyric acid
SMILES: CC[C@@H](O)C(O)=O
Compound: (S)-2-hydroxybutyric acid
SMILES: CC[C@H](O)C(O)=O
Compound: (S)-gamma-amino-gamma-cyanobutanoic acid
SMILES: N[C@@H](CCC(O)=O)C#N
Compound: (R)-gamma-amino-gamma-cyanobutanoic acid
SMILES: N[C@H](CCC(O)=O)C#N
Compound: iminoaspartic acid
SMILES: OC(=O)CC(=N)C(O)=O
Compound: (S)-alpha-aminopropionitrile
SMILES: C[C@H](N)C#N
Compound: (R)-alpha-aminopropionitrile
SMILES: C[C@@H](N)C#N
Compound: gamma-Glu-Ala
SMILES: C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O
Compound: finasteride
SMILES: C1=CC(N[C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@](CC3)([C@](CC4)(C(NC(C)(C)C)=O)[H])C)[H])[H])[H])C)[H])=O
Compound: gamma-glutamylalanine
SMILES: CC(NC(=O)CCC(N)C(O)=O)C(O)=O
Compound: S(8)-aminomethyldihydrolipoamide
SMILES: NCSCCC(S)CCCCC(N)=O
Compound: N-acetyl-D-glucosamine
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: S(8)-acetyldihydrolipoamide
SMILES: CC(=O)SCCC(S)CCCCC(N)=O
Compound: (R)-2-methylbutan-1-ol
SMILES: CC[C@@H](C)CO
Compound: (S)-2-methylbutan-1-ol
SMILES: CC[C@H](C)CO
Compound: 2-hydroxyhexadecanal
SMILES: C(CCCCCCCCCC(C(=O)[H])O)CCCC
Compound: acetazolamide(1-)
SMILES: CC(=O)Nc1nnc(s1)S([NH-])(=O)=O
Compound: 2-nitronaphthalene
SMILES: [O-][N+](=O)c1ccc2ccccc2c1
Compound: 1,3-dinitronaphthalene
SMILES: [O-][N+](=O)c1cc([N+]([O-])=O)c2ccccc2c1
Compound: 1,4-dinitronaphthalene
SMILES: [O-][N+](=O)c1ccc([N+]([O-])=O)c2ccccc12
Compound: 1,5-dinitronaphthalene
SMILES: [O-][N+](=O)c1cccc2c(cccc12)[N+]([O-])=O
Compound: 1,7-dinitronaphthalene
SMILES: [O-][N+](=O)c1ccc2cccc([N+]([O-])=O)c2c1
Compound: 1,8-dinitronaphthalene
SMILES: [O-][N+](=O)c1cccc2cccc([N+]([O-])=O)c12
Compound: 2,3-dinitronaphthalene
SMILES: [O-][N+](=O)c1cc2ccccc2cc1[N+]([O-])=O
Compound: 2,7-dinitronaphthalene
SMILES: [O-][N+](=O)c1ccc2ccc(cc2c1)[N+]([O-])=O
Compound: alendronate(1-)
SMILES: NCCCC(O)(P(O)(O)=O)P(O)([O-])=O
Compound: 9-cis-retinoic acid
SMILES: CC(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(C)=C\C(O)=O
Compound: fisetin 8-C-glucoside
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)ccc2c1oc(-c1ccc(O)c(O)c1)c(O)c2=O
Compound: amodiaquine hydrochloride
SMILES: [H+].[H+].O.O.[Cl-].[Cl-].CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Compound: exiguamine A
SMILES: CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c(CC[N+]4(C)C)c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)C1=O
Compound: exiguamine B
SMILES: CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c([C@H](O)C[N+]4(C)C)c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)C1=O
Compound: ampicillin(1-)
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O
Compound: dronedarone
SMILES: CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c1c(CCCC)oc2ccc(NS(C)(=O)=O)cc12
Compound: fisetinidol
SMILES: O[C@H]1Cc2ccc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
Compound: loliose
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: marimastat
SMILES: CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
Compound: zanamivir
SMILES: [H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: mercaptopurine
SMILES: S=c1[nH]cnc2nc[nH]c12
Compound: N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-aldehydo-D-glucosamine
SMILES: [H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO
Compound: Fisetinidol-4beta-ol
SMILES: O[C@H]1[C@@H](O)c2ccc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
Compound: N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine
SMILES: CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: methimazole
SMILES: Cn1cc[nH]c1=S
Compound: beta-D-glucosaminyl-(1->4)-D-glucosamine
SMILES: N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O
Compound: beta-D-glucosaminyl-(1->4)-alpha-D-glucosamine
SMILES: N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O
Compound: beta-D-glucosaminyl-(1->4)-beta-D-glucosamine
SMILES: N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O
Compound: beta-D-glucosaminyl-(1->4)-aldehydo-D-glucosamine
SMILES: [H]C(=O)[C@H](N)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)[C@H](O)CO
Compound: methotrexate disodium
SMILES: [Na+].[Na+].CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Compound: Flabellidine
SMILES: C[C@@H]1C[C@H]2CC3=C(CCCN3C(C)=O)[C@]3(C1)NCCC[C@H]23
Compound: methotrexate(1-)
SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C([O-])=O
Compound: methotrexate(2-)
SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Compound: methotrexate monosodium
SMILES: [Na+].CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C([O-])=O
Compound: atorvastatin calcium
SMILES: [Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O
Compound: metronidazole hydrochloride
SMILES: Cl.Cc1ncc(n1CCO)[N+]([O-])=O
Compound: metronidazole benzoate
SMILES: Cc1ncc(n1CCOC(=O)c1ccccc1)[N+]([O-])=O
Compound: Flaccidin B
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)C(=O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Compound: atorvastatin(1-)
SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O
Compound: mifepristone
SMILES: [H][C@@]12CCC3=CC(=O)CCC3=C1[C@H](C[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#CC)c1ccc(cc1)N(C)C
Compound: milrinone
SMILES: Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N
Compound: minocycline
SMILES: [H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C
Compound: minocycline hydrochloride
SMILES: [H+].[Cl-].[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C
Compound: 1,2-Dihydroxymint lactone
SMILES: CC1=C2CC[C@@](C)(O)[C@@H](O)[C@@H]2OC1=O
Compound: flavanone
SMILES: O=C1CC(Oc2ccccc12)c1ccccc1
Compound: 5-(methylsulfanyl)pentanal oxime
SMILES: C(CCCCSC)=NO
Compound: 6-(methylsulfanyl)hexanal oxime
SMILES: C(CCCCCSC)=NO
Compound: 7-(methylsulfanyl)heptanal oxime
SMILES: [H]C(CCCCCCSC)=NO
Compound: 8-(methylsulfanyl)octanal oxime
SMILES: C(CCCCCCCSC)=NO
Compound: 9-(methylsulfanyl)nonanal oxime
SMILES: C(CCCCCCCCSC)=NO
Compound: 4-(methylsulfanyl)butanal oxime
SMILES: C(CCCSC)=NO
Compound: 3-(methylsulfanyl)propanal oxime
SMILES: C(CCSC)=NO
Compound: homomethionine
SMILES: CSCCCC(N)C(O)=O
Compound: L-homomethionine
SMILES: CSCCC[C@H](N)C(O)=O
Compound: D-homomethionine
SMILES: CSCCC[C@@H](N)C(O)=O
Compound: dihomomethionine
SMILES: CSCCCCC(N)C(O)=O
Compound: trihomomethionine
SMILES: CSCCCCCC(N)C(O)=O
Compound: tetrahomomethionine
SMILES: CSCCCCCCC(N)C(O)=O
Compound: pentahomomethionine
SMILES: CSCCCCCCCC(N)C(O)=O
Compound: hexahomomethionine
SMILES: CSCCCCCCCCC(N)C(O)=O
Compound: (methylsulfanyl)acetaldehyde oxime
SMILES: [H]C(CSC)=NO
Compound: 1-methylnaphthalene
SMILES: Cc1cccc2ccccc12
Compound: (E)-acetaldehyde oxime
SMILES: [H]\C(C)=N/O
Compound: (Z)-acetaldehyde oxime
SMILES: [H]\C(C)=N\O
Compound: Flavidin
SMILES: Oc1cc2CCc3cc(O)cc4OCc(c1)c2-c34
Compound: 2-methylnaphthalene
SMILES: Cc1ccc2ccccc2c1
Compound: (Z)-phenylacetaldehyde oxime
SMILES: C1=CC=CC=C1C/C=N\O
Compound: 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP(O)(O)=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: mitoxantrone dihydrochloride
SMILES: Cl.Cl.OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
Compound: mitoxantrone
SMILES: OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
Compound: montelukast
SMILES: CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC(O)=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1
Compound: morphine sulfate pentahydrate
SMILES: [H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].OS(O)(=O)=O.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45
Compound: adenosine triphosphate disodium
SMILES: [Na+].[Na+].Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: 2-carbamoylbenzoic acid
SMILES: NC(=O)c1ccccc1C(O)=O
Compound: 3-carbamoylbenzoic acid
SMILES: NC(=O)c1cccc(c1)C(O)=O
Compound: 4-carbamoylbenzoic acid
SMILES: NC(=O)c1ccc(cc1)C(O)=O
Compound: taurine zwitterion
SMILES: [NH3+]CCS([O-])(=O)=O
Compound: raloxifene hydrochloride
SMILES: S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCCN4CCCCC4)C=C3)C5=CC=C(O)C=C5.Cl
Compound: cyproterone
SMILES: [H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@]12[H]
Compound: cyproterone acetate
SMILES: [H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H]
Compound: calcipotriol
SMILES: [C@@H]1(C[C@@H](C/C(/C1=C)=C/C=C\2/[C@]3([C@](CCC2)([C@](CC3)([C@@H](/C=C/[C@@H](O)C4CC4)C)[H])C)[H])O)O
Compound: tricetin
SMILES: Oc1cc(O)c2c(c1)oc(cc2=O)-c1cc(O)c(O)c(O)c1
Compound: acridone
SMILES: O=c1c2ccccc2[nH]c2ccccc12
Compound: N-hydroxydihomomethionine
SMILES: CSCCCCC(NO)C(O)=O
Compound: N-hydroxytrihomomethionine
SMILES: CSCCCCCC(NO)C(O)=O
Compound: N-hydroxytetrahomomethionine
SMILES: CSCCCCCCC(NO)C(O)=O
Compound: N-hydroxypentahomomethionine
SMILES: CSCCCCCCCC(NO)C(O)=O
Compound: N-hydroxyhexahomomethionine
SMILES: CSCCCCCCCCC(NO)C(O)=O
Compound: N,N-dihydroxyhexahomomethionine
SMILES: CSCCCCCCCCC(N(O)O)C(O)=O
Compound: N,N-dihydroxydihomomethionine
SMILES: CSCCCCC(N(O)O)C(O)=O
Compound: N,N-dihydroxytrihomomethionine
SMILES: CSCCCCCC(N(O)O)C(O)=O
Compound: N,N-dihydroxytetrahomomethionine
SMILES: CSCCCCCCC(N(O)O)C(O)=O
Compound: N,N-dihydroxypentahomomethionine
SMILES: CSCCCCCCCC(N(O)O)C(O)=O
Compound: 3-demethylubiquinone-10
SMILES: C1(C(=C(C(C(=C1OC)O)=O)C)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)=O
Compound: 2-decaprenyl-6-methoxy-3-methyl-1,4-benzoquinone
SMILES: COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O
Compound: 2-decaprenyl-6-methoxy-1,4-benzoquinone
SMILES: COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O
Compound: 2-decaprenyl-6-methoxyphenol
SMILES: COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O
Compound: 3-decaprenyl-4,5-dihydroxybenzoic acid
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C(O)=O
Compound: 3-decaprenyl-4-hydroxy-5-methoxybenzoic acid
SMILES: COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C(O)=O
Compound: etonogestrel
SMILES: [H][C@]12CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CC[C@@](O)(C#C)[C@@]3(CC)CC(=C)[C@]21[H]
Compound: flavonol
SMILES: Oc1c(oc2ccccc2c1=O)-c1ccccc1
Compound: 11-deoxycorticosterone pivalate
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)COC(=O)C(C)(C)C
Compound: ent-isokaurene
SMILES: [H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C(C)=C4
Compound: ethynodiol
SMILES: [H][C@]12CC[C@H](O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@@]2(O)C#C
Compound: L-erythro-3-methylmalic acid
SMILES: C[C@H]([C@H](O)C(O)=O)C(O)=O
Compound: (3S)-3-hydroxy-L-asparagine
SMILES: C([C@H]([C@@H](C(=O)N)O)N)(O)=O
Compound: 2-methyl-3-oxosuccinic acid
SMILES: CC(C(O)=O)C(=O)C(O)=O
Compound: (R)-2-methyl-3-oxosuccinic acid
SMILES: C[C@@H](C(O)=O)C(=O)C(O)=O
Compound: 1,2-epoxy-3-(4-nitrophenoxy)propane
SMILES: [O-][N+](=O)c1ccc(OCC2CO2)cc1
Compound: norgestimate
SMILES: [H][C@]12CCC(\C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(CC)[C@@]1([H])CC[C@@]2(OC(C)=O)C#C)=N/O
Compound: ferrosoferric oxide
SMILES: O=[Fe]O[Fe]O[Fe]=O
Compound: drospirenone
SMILES: [H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H]4C[C@@H]4[C@@]33CCC(=O)O3)[C@]1([H])[C@H]1C[C@H]1C1=CC(=O)CC[C@]21C
Compound: loxapine
SMILES: CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12
Compound: norflurazon
SMILES: C(C1=CC(=CC=C1)N2C(C(=C(C=N2)NC)Cl)=O)(F)(F)F
Compound: doxycycline
SMILES: [H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O
Compound: loteprednol
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)OCCl
Compound: monoethyl carbonate
SMILES: CCOC(O)=O
Compound: hydrocortamate
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CN(CC)CC
Compound: hydrocortamate hydrochloride
SMILES: [H+].[Cl-].[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CN(CC)CC
Compound: bexarotene
SMILES: Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Compound: treprostinil
SMILES: [H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])Cc1cccc(OCC(O)=O)c1C2
Compound: azinomycin B
SMILES: [H][C@@]12C[N@@]1\C([C@@H](OC(C)=O)[C@@H]2O)=C(\NC(=O)[C@@H](OC(=O)c1cc(OC)cc2c(C)cccc12)[C@]1(C)CO1)C(=O)N\C(=C/O)C(C)=O
Compound: treprostinil sodium
SMILES: [Na+].[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])Cc1cccc(OCC([O-])=O)c1C2
Compound: cortisol 17-valerate
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)CCCC)C(=O)CO
Compound: 3H-1,2-dithiole-3-thione
SMILES: S=c1ccss1
Compound: ciprofibrate
SMILES: CC(C)(Oc1ccc(cc1)C1CC1(Cl)Cl)C(O)=O
Compound: penicillamine
SMILES: CC(C)(S)C(N)C(O)=O
Compound: L-penicillamine
SMILES: CC(C)(S)[C@H](N)C(O)=O
Compound: Flavoxanthin
SMILES: CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]1O[C@]2(C)C[C@@H](O)CC(C)(C)C2=C1
Compound: flavoxate
SMILES: Cc1c(oc2c(cccc2c1=O)C(=O)OCCN1CCCCC1)-c1ccccc1
Compound: fludrocortisone
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C
Compound: flavoxate hydrochloride
SMILES: Cl.Cc1c(oc2c(cccc2c1=O)C(=O)OCCN1CCCCC1)-c1ccccc1
Compound: betamethasone acibutate
SMILES: [H][C@@]12C[C@H](C)[C@](OC(=O)C(C)C)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Compound: cefalotin(1-)
SMILES: [H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C([O-])=O)=C(COC(C)=O)CS[C@]12[H]
Compound: 3-cyclopentylpropionic acid
SMILES: OC(=O)CCC1CCCC1
Compound: dextronorgestrel
SMILES: [H][C@@]12CCC(=O)C=C1CC[C@@]1([H])[C@@]2([H])CC[C@]2(CC)[C@]1([H])CC[C@]2(O)C#C
Compound: flecainide acetate
SMILES: CC(O)=O.FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC1CCCCN1
Compound: PP121
SMILES: C1(=NC=NC2=C1C(=NN2C3CCCC3)C=4C=NC=5NC=CC5C4)N
Compound: 2-(2-phenylethyl)chromone
SMILES: C12=C(C(C=C(O1)CCC3=CC=CC=C3)=O)C=CC=C2
Compound: 2D-2,3,5/4,6-pentahydroxycyclohexanone
SMILES: O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@H](O)[C@@H]1O
Compound: eletriptan
SMILES: C1=CC=CC=C1S(CCC2=CC3=C(C=C2)NC=C3C[C@@H]4N(CCC4)C)(=O)=O
Compound: 5-deoxy-D-glucuronic acid
SMILES: O[C@H](CC(O)=O)[C@H](O)[C@@H](O)C=O
Compound: sorafenib
SMILES: C1(=C(C=C(C=C1)NC(NC2=CC=C(C=C2)OC3=CC=NC(=C3)C(NC)=O)=O)C(F)(F)F)Cl
Compound: sorafenib tosylate
SMILES: C1(=C(C=C(C=C1)NC(NC2=CC=C(C=C2)OC3=CC=NC(=C3)C(NC)=O)=O)C(F)(F)F)Cl.C=1(C=CC(=CC1)S(O)(=O)=O)C
Compound: aziridinium
SMILES: C1C[NH2+]1
Compound: Flindersiamine
SMILES: COc1c2OCOc2cc2c(OC)c3ccoc3nc12
Compound: (Z)-chlorprothixene
SMILES: [H]\C(CCN(C)C)=C1/c2ccccc2Sc2ccc(Cl)cc12
Compound: (E)-chlorprothixene
SMILES: CN(C)CC\C=C1/c2ccccc2Sc2ccc(Cl)cc12
Compound: potassium tetraethynylborate
SMILES: [K+].C#C[B-](C#C)(C#C)C#C
Compound: tetraethynylborate
SMILES: C#C[B-](C#C)(C#C)C#C
Compound: Flindersine
SMILES: CC1(C)Oc2c(C=C1)c(=O)[nH]c1ccccc21
Compound: mitorubrin
SMILES: C\C=C\C1=CC2=CC(=O)C(C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1
Compound: (+)-mitorubrin
SMILES: C\C=C\C1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1
Compound: (-)-mitorubrin
SMILES: C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1
Compound: 1,1-dimethylaziridinium
SMILES: C[N+]1(C)CC1
Compound: (2S,3S)-2-methylcitric acid
SMILES: C[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O
Compound: Florilenalin
SMILES: C[C@@]1(O)C[C@H](O)[C@H]2[C@H]1C[C@H]1[C@@H](CC2=C)OC(=O)C1=C
Compound: titanocene
SMILES: C12C3C4C5C1[Ti]23451234C5C1C2C3C45
Compound: arsphenamine pentamer
SMILES: Nc1cc(ccc1O)[As]1[As]([As]([As]([As]1c1ccc(O)c(N)c1)c1ccc(O)c(N)c1)c1ccc(O)c(N)c1)c1ccc(O)c(N)c1
Compound: arsphenamine trimer
SMILES: Nc1cc(ccc1O)[As]1[As]([As]1c1ccc(O)c(N)c1)c1ccc(O)c(N)c1
Compound: 4,4'-diarsene-1,2-diylbis(2-aminophenol)
SMILES: Nc1cc(ccc1O)[As]=[As]c1ccc(O)c(N)c1
Compound: 3,3'-diarsene-1,2-diylbis(6-hydroxyanilinium)
SMILES: [NH3+]c1cc(ccc1O)[As]=[As]c1ccc(O)c([NH3+])c1
Compound: Flossonol
SMILES: COc1cc2[C@@H](O)C[C@@H](C)C(=O)c2cc1C
Compound: 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate
SMILES: Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H]1COP(O)(=O)O1
Compound: debrisoquin sulfate
SMILES: [H+].[H+].[O-]S([O-])(=O)=O.NC(=N)N1CCc2ccccc2C1.NC(=N)N1CCc2ccccc2C1
Compound: flucloxacillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(O)=O
Compound: dimethyl ethynylboronate
SMILES: COB(OC)C#C
Compound: dimethyl vinylboronate
SMILES: COB(OC)C=C
Compound: sodium borohydride
SMILES: [Na+].[H][B-]([H])([H])[H]
Compound: ammonium borohydride
SMILES: [H][B-]([H])([H])[H].[H][N+]([H])([H])[H]
Compound: 1,3-thiazolidine-2,4-dione
SMILES: O=C1CSC(=O)N1
Compound: 1,3-thiazolidine-2,5-dione
SMILES: O=C1CNC(=O)S1
Compound: flucytosine
SMILES: Nc1nc(=O)[nH]cc1F
Compound: zirconocene
SMILES: C12C3C4C5C1[Zr]23451234C5C1C2C3C45
Compound: 3-ethenylcyclohexa-3,5-diene-1,2-diol
SMILES: OC1C=CC=C(C=C)C1O
Compound: (1S,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol
SMILES: O[C@H]1C=CC=C(C=C)[C@H]1O
Compound: (1R,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol
SMILES: O[C@@H]1C=CC=C(C=C)[C@H]1O
Compound: (1S,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol
SMILES: O[C@H]1C=CC=C(C=C)[C@@H]1O
Compound: (S)-styrene oxide
SMILES: C1O[C@H]1c1ccccc1
Compound: fusicoccin
SMILES: [H][C@@]12CC[C@H](COC)\C1=C\[C@@]1(C)[C@@H](O)CC([C@H](C)COC(C)=O)=C1[C@@H](O[C@H]1O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]1O)[C@H](O)[C@@H]2C
Compound: guanethidine monosulfate
SMILES: [H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1
Compound: guanethidine sulfate
SMILES: [H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1.NC(=N)NCCN1CCCCCCC1
Compound: fludrocortisone acetate
SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C
Compound: 1,3-dihydro-2H-imidazol-2-one
SMILES: O=c1[nH]cc[nH]1
Compound: 1,5-dihydro-4H-imidazol-4-one
SMILES: O=C1CNC=N1
Compound: metixene
SMILES: CN1CCCC(CC2c3ccccc3Sc3ccccc23)C1
Compound: methixene hydrochloride
SMILES: [H+].O.[Cl-].CN1CCCC(CC2c3ccccc3Sc3ccccc23)C1
Compound: nedocromil(2-)
SMILES: CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C([O-])=O)C([O-])=O
Compound: flumazenil
SMILES: C1=NC(=C2N1C=3C(C(N(C2)C)=O)=CC(=CC3)F)C(OCC)=O
Compound: nedocromil calcium
SMILES: [Ca++].CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C([O-])=O)C([O-])=O
Compound: epinastine
SMILES: NC1=NCC2N1c1ccccc1Cc1ccccc21
Compound: myxopyronin A
SMILES: C=1(C(OC(=CC1O)C(CC/C=C/NC(OC)=O)C)=O)C(/C(=C/C=C(/CCC)\C)/C)=O
Compound: R-epinastine
SMILES: [H][C@@]12CN=C(N)N1c1ccccc1Cc1ccccc21
Compound: S-epinastine
SMILES: [H][C@]12CN=C(N)N1c1ccccc1Cc1ccccc21
Compound: epinastine hydrochloride
SMILES: [H+].[Cl-].NC1=NCC2N1c1ccccc1Cc1ccccc21
Compound: minaprine
SMILES: Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1
Compound: Flumiclorac pentyl
SMILES: CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
Compound: minaprine hydrochloride
SMILES: [H+].[H+].[Cl-].[Cl-].Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1
Compound: acamprosate
SMILES: CC(=O)NCCCS(O)(=O)=O
Compound: acamprosate calcium
SMILES: [Ca++].CC(=O)NCCCS([O-])(=O)=O.CC(=O)NCCCS([O-])(=O)=O
Compound: tegaserod
SMILES: CCCCCNC(=N)N\N=C\c1c[nH]c2ccc(OC)cc12
Compound: tegaserod maleate
SMILES: [H+].[H+].[O-]C(=O)\C=C/C([O-])=O.CCCCCNC(=N)N\N=C\c1c[nH]c2ccc(OC)cc12
Compound: cyclizine hydrochloride
SMILES: Cl.CN1CCN(CC1)C(c1ccccc1)c1ccccc1
Compound: meso-diepoxybutane
SMILES: C1O[C@H]1[C@@H]1CO1
Compound: (S,S)-diepoxybutane
SMILES: C1O[C@@H]1[C@@H]1CO1
Compound: (R,R)-diepoxybutane
SMILES: C1O[C@H]1[C@H]1CO1
Compound: N-(3-acetamidopropyl)-4-aminobutanal
SMILES: [H]C(=O)CCCNCCCNC(C)=O
Compound: lucanthone
SMILES: CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12
Compound: (S)-idazoxan
SMILES: O1C2=C(O[C@@](C=3NCCN3)(C1)[H])C=CC=C2
Compound: (R)-idazoxan
SMILES: O1C2=C(O[C@](C=3NCCN3)(C1)[H])C=CC=C2
Compound: 9H-thioxanthene
SMILES: C1c2ccccc2Sc2ccccc12
Compound: 3-phenylpropionate
SMILES: [O-]C(=O)CCc1ccccc1
Compound: (S)-3-hydroxy-3-phenylpropionic acid
SMILES: O[C@@H](CC(O)=O)c1ccccc1
Compound: (R)-3-hydroxy-3-phenylpropionic acid
SMILES: O[C@H](CC(O)=O)c1ccccc1
Compound: flunisolide
SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
Compound: amphetamine sulfate
SMILES: OS(O)(=O)=O.CC(N)Cc1ccccc1.CC(N)Cc1ccccc1
Compound: (S)-amphetamine sulfate
SMILES: [H+].[H+].[O-]S([O-])(=O)=O.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1
Compound: dapiprazole
SMILES: Cc1ccccc1N1CCN(CC1)CCc1nnc2CCCCn12
Compound: Fluo-3
SMILES: Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2c3cc(Cl)c(O)cc3oc3cc(=O)c(Cl)cc23)c1
Compound: Janus Green B cation
SMILES: CCN(CC)c1ccc2nc3ccc(cc3[n+](-c3ccccc3)c2c1)\N=N\c1ccc(cc1)N(C)C
Compound: 2-styrylquinoline
SMILES: [H]C(=C([H])c1ccc2ccccc2n1)c1ccccc1
Compound: trans-2-styrylquinoline
SMILES: c1ccc(cc1)\C=C\c1ccc2ccccc2n1
Compound: cis-2-styrylquinoline
SMILES: c1ccc(cc1)\C=C/c1ccc2ccccc2n1
Compound: (R)-colchicine
SMILES: COc1cc2CC[C@@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
Compound: methyl 13-sophorosyloxydocosanoate
SMILES: CCCCCCCCCC(CCCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 13-sophorosyloxydocosanoate 6',6''-diacetate
SMILES: CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: GS26575
SMILES: CSc1nc(N)nc(NC(C)(C)C)n1
Compound: Fluocinolone
SMILES: C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO
Compound: M3
SMILES: CSc1nc(NC(C)(C)C)nc(NC(C)(C)C)n1
Compound: Fluocinonide
SMILES: C1=CC(C=C2[C@]1([C@@]3([C@@](C[C@@]2(F)[H])([C@]4([C@@](C[C@@]3(O)[H])(C)[C@]5([C@@](C4)(OC(O5)(C)C)[H])C(=O)COC(C)=O)[H])[H])F)C)=O
Compound: motesanib
SMILES: CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc12
Compound: selegiline(1+)
SMILES: [H][N+](C)(CC#C)C(C)Cc1ccccc1
Compound: Fluo-4
SMILES: Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2c3cc(F)c(O)cc3oc3cc(=O)c(F)cc23)c1
Compound: Fluo-5F
SMILES: OC(=O)CN(CC(O)=O)c1ccc(F)cc1OCCOc1cc(ccc1N(CC(O)=O)CC(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12
Compound: Fluo-5N
SMILES: OC(=O)CN(CC(O)=O)c1ccc(cc1OCCOc1cc(ccc1N(CC(O)=O)CC(O)=O)[N+]([O-])=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12
Compound: Fluo-4FF
SMILES: OC(=O)CN(CC(O)=O)c1ccc(cc1OCCOc1c(F)c(F)ccc1N(CC(O)=O)CC(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12
Compound: 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene
SMILES: F[B-]1(F)n2cccc2C=C2C=CC=[N+]12
Compound: copper(II) sulfide
SMILES: [S--].[Cu++]
Compound: 3-(4-tert-butylamino-6-methylthiol-s-triazin-2-ylamino)propionaldehyde
SMILES: C=1(N=C(N=C(N1)NCCC(=O)[H])SC)NC(C)(C)C
Compound: copper(I) sulfide
SMILES: [S--].[Cu+].[Cu+]
Compound: 4,4-difluoro-8-(4-iodophenyl)-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacene
SMILES: CC1=CC(C)=[N+]2C1=C(c1ccc(I)cc1)c1c(C)cc(C)n1[B-]2(F)F
Compound: 4,4-difluoro-1,3,5,7-tetramethyl-8-phenyl-4-bora-3a,4a-diaza-s-indacene
SMILES: CC1=CC(C)=[N+]2C1=C(c1ccccc1)c1c(C)cc(C)n1[B-]2(F)F
Compound: acamprosate(1-)
SMILES: CC(=O)NCCCS([O-])(=O)=O
Compound: nitroethene
SMILES: [O-][N+](=O)C=C
Compound: mianserin
SMILES: CN1CCN2C(C1)c1ccccc1Cc1ccccc21
Compound: alfuzosin
SMILES: COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C1CCCO1
Compound: pramipexole hydrochloride
SMILES: O.Cl.Cl.CCCN[C@H]1CCc2nc(N)sc2C1
Compound: pramipexole hydrochloride anhydrous
SMILES: Cl.Cl.CCCN[C@H]1CCc2nc(N)sc2C1
Compound: monofluorobenzene
SMILES: Fc1ccccc1
Compound: brimonidine tartrate
SMILES: [H+].[H+].O[C@@H]([C@H](O)C([O-])=O)C([O-])=O.Brc1c(NC2=NCCN2)ccc2nccnc12
Compound: Fluorodifen
SMILES: [O-][N+](=O)c1ccc(Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F)cc1
Compound: dexpropranolol hydrochloride
SMILES: [H+].[Cl-].CC(C)NC[C@@H](O)COc1cccc2ccccc12
Compound: lisuride
SMILES: [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CN2C)NC(=O)N(CC)CC)c34
Compound: octasilsesquioxane cage
SMILES: [H][Si]12O[Si]3([H])O[Si]4([H])O[Si]([H])(O1)O[Si]1([H])O[Si]([H])(O2)O[Si]([H])(O3)O[Si]([H])(O4)O1
Compound: tetrasilsesquioxane cage
SMILES: [H][Si]12O[Si]3([H])O[Si]([H])(O1)O[Si]([H])(O2)O3
Compound: hexasilsesquioxane cage
SMILES: [H][Si]12O[Si]3([H])O[Si]([H])(O1)O[Si]1([H])O[Si]([H])(O2)O[Si]([H])(O3)O1
Compound: decasilsesquioxane cage
SMILES: [H][Si]12O[Si]3([H])O[Si]4([H])O[Si]([H])(O1)O[Si]1([H])O[Si]5([H])O[Si]([H])(O2)O[Si]([H])(O3)O[Si]([H])(O5)O[Si]([H])(O4)O1
Compound: dextropropoxyphene
SMILES: CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1
Compound: levopropoxyphene
SMILES: C1=CC=C(C=C1)[C@@](CC2=CC=CC=C2)([C@H](CN(C)C)C)OC(CC)=O
Compound: levopropoxyphene napsylate
SMILES: [H+].O.[O-]S(=O)(=O)c1ccc2ccccc2c1.CCC(=O)O[C@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1
Compound: levopropoxyphene hydrochloride
SMILES: [H+].[Cl-].CCC(=O)O[C@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1
Compound: dextropropoxyphene napsylate
SMILES: [H+].O.[O-]S(=O)(=O)c1ccc2ccccc2c1.CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1
Compound: histamine phosphate
SMILES: OP(O)(O)=O.OP(O)(O)=O.NCCc1c[nH]cn1
Compound: 2,2,3,4-tetramethyloxetene
SMILES: CC1=C(C)C(C)(C)O1
Compound: 5,11,17,23-tetrakis(1,1,3,3-tetramethylbutyl)calix[4]arene-25,26,27,28-tetrol
SMILES: CC(C)(C)CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc(c1)c2O)c5O)C(C)(C)CC(C)(C)C)c4O)C(C)(C)CC(C)(C)C)c3O)C(C)(C)CC(C)(C)C
Compound: 1,3,4,5-tetracaffeoylquinic acid
SMILES: OC(=O)[C@]1(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1
Compound: fluoxymesterone
SMILES: [H][C@]1(O)C[C@@]2(C)[C@@]([H])(CC[C@]2(C)O)[C@]2([H])CCC3=CC(=O)CC[C@]3(C)[C@@]12F
Compound: 4,6,10,12,16,18,22,24,25,26,27,28-dodecamethylcalix[4]arene
SMILES: Cc1cc(C)c2Cc3c(C)cc(C)c(Cc4c(C)cc(C)c(Cc5c(C)cc(C)c(Cc1c2C)c5C)c4C)c3C
Compound: calix[4]arene
SMILES: C1c2cccc(Cc3cccc(Cc4cccc(Cc5cccc1c5)c4)c3)c2
Compound: oxacalix[4]arene
SMILES: c1cc2cc(c1)oc1cccc(c1)oc1cccc(c1)oc1cccc(c1)o2
Compound: penicillin O
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CSCC=C)C(O)=O
Compound: mecillinam
SMILES: [H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1
Compound: pseudoephedrine
SMILES: CN[C@@H](C)[C@@H](O)c1ccccc1
Compound: flupenthixol
SMILES: [H]C(CCN1CCN(CCO)CC1)=C1C2C=C(C=CC2Sc2ccccc12)C(F)(F)F
Compound: pivmecillinam
SMILES: [H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1
Compound: alprenolol
SMILES: CC(C)NCC(O)COc1ccccc1CC=C
Compound: pivmecillinam hydrochloride
SMILES: [H+].[Cl-].[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1
Compound: zinc octaethylporphyrin
SMILES: CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5C(CC)=C(CC)C6=[N]5[Zn]3(n14)n1c(=C2)c(CC)c(CC)c1=C6