MonarchInit/C3PO huggingface dataset:
Compound: threoninochenodeoxycholic acid
SMILES: C[C@@H](O)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Compound: dopaminochenodeoxycholic acid
SMILES: C[C@H](CCC(=O)NCCC1=CC=C(O)C(O)=C1)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
Compound: alaninochenodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: tyrosinochenodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
Compound: prolinochenodeoxycholic acid
SMILES: C[C@H](CCC(=O)N1CCC[C@H]1C(O)=O)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
Compound: methioninochenodeoxycholic acid
SMILES: CSCC[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Compound: valinochenodeoxycholic acid
SMILES: CC(C)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Compound: tryptophanochenodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C
Compound: isoleucinochenodeoxycholic acid
SMILES: CC[C@H](C)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Compound: leucinochenodeoxycholic acid
SMILES: CC(C)C[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Compound: tryptaminochenodeoxycholic acid
SMILES: C[C@H](CCC(=O)NCCC1=CNC2=CC=CC=C12)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C
Compound: lysinochenodeoxcholic acid dimer
SMILES: C[C@H](CCC(=O)NCCCC[C@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O)[C@H]5CC[C@H]6[C@@H]7[C@H](O)C[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7CC[C@]56C
Compound: argininodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Compound: histidinodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CNC=N1)C(O)=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C
Compound: asparaginodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC(N)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Compound: glutaminodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CCC(N)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Compound: serinodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CO)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Compound: aspartylodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Compound: glutamylodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Compound: threonylodeoxycholic acid
SMILES: C[C@@H](O)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(O)=O
Compound: alaninodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Compound: tyrosinodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C
Compound: prolinodeoxycholic acid
SMILES: C[C@H](CCC(=O)N1CCC[C@H]1C(O)=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C
Compound: methioninodeoxycholic acid
SMILES: CSCC[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(O)=O
Compound: valinodeoxycholic acid
SMILES: CC(C)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(O)=O
Compound: tryptophanodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C
Compound: isoleucinodeoxycholic acid
SMILES: CC[C@H](C)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(O)=O
Compound: leucinodeoxycholic acid
SMILES: CC(C)C[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(O)=O
Compound: phenylalaninodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C
Compound: lysinodeoxycholic acid dimer
SMILES: C[C@H](CCC(=O)NCCCC[C@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(O)=O)[C@H]5CC[C@H]6[C@@H]7CC[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7C[C@H](O)[C@]56C
Compound: 7-oxohistidinolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CNC=N1)C(O)=O)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@]23C)[C@@]5(C)CC[C@@H](O)C[C@H]5CC4=O
Compound: 7-oxoaspartylolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O
Compound: 7-oxoasparaginolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O
Compound: 7-oxoglutaminolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CCC(N)=O)C(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O
Compound: 7-oxoserinolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CO)C(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O
Compound: 7-oxoargininolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC(N)=O)C(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O
Compound: 7-oxoglutamylolithochoic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O
Compound: 7-oxothreoninolithocholic acid
SMILES: C[C@@H](O)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O)C(O)=O
Compound: 7-oxo-gamma-aminoisobutyrolithocholic acid
SMILES: C[C@H](CCC(=O)NCCCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O
Compound: 7-oxoalaninolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O
Compound: 7-oxotyrosinolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@]23C)[C@@]5(C)CC[C@@H](O)C[C@H]5CC4=O
Compound: 7-oxoprolinolithocholic acid
SMILES: C[C@H](CCC(=O)N1CCC[C@H]1C(O)=O)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@]23C)[C@@]5(C)CC[C@@H](O)C[C@H]5CC4=O
Compound: 7-oxomethioninolithocholic acid
SMILES: CSCC[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O)C(O)=O
Compound: 7-oxovalinolithocholic acid
SMILES: CC(C)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O)C(O)=O
Compound: 7-oxotryptophanolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)[C@H]3CC[C@H]4[C@H]5[C@H](CC[C@]34C)[C@@]6(C)CC[C@@H](O)C[C@H]6CC5=O
Compound: 7-oxoisoleucinolithocholic acid
SMILES: CC[C@H](C)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O)C(O)=O
Compound: 7-oxoleucinolithocholic acid
SMILES: CC(C)C[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O)C(O)=O
Compound: 7-oxophenylalaninolithocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@]23C)[C@@]5(C)CC[C@@H](O)C[C@H]5CC4=O
Compound: 7-oxotyraminolithocholic acid
SMILES: C[C@H](CCC(=O)NCCC1=CNC2=CC=CC=C12)[C@H]3CC[C@H]4[C@H]5[C@H](CC[C@]34C)[C@@]6(C)CC[C@@H](O)C[C@H]6CC5=O
Compound: histidinocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CNC=N1)C(O)=O)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C
Compound: asparaginocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC(N)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Compound: glutaminocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CCC(N)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Compound: serinocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CO)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Compound: glutamylocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Compound: asparagylocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Compound: threoninocholic acid
SMILES: C[C@@H](O)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(O)=O
Compound: dopaminocholic acid
SMILES: C[C@H](CCC(=O)NCCC1=CC=C(O)C(O)=C1)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C
Compound: alaninocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Compound: tyrosinocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C
Compound: prolinocholic acid
SMILES: C[C@H](CCC(=O)N1CCC[C@H]1C(O)=O)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C
Compound: methioninocholic acid
SMILES: CSCC[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(O)=O
Compound: valinocholic acid
SMILES: CC(C)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(O)=O
Compound: tryptophanocholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C
Compound: isoleucinocholic acid
SMILES: CC[C@H](C)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(O)=O
Compound: leucinocholic acid
SMILES: CC(C)C[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(O)=O
Compound: tryptaminocholic acid
SMILES: C[C@H](CCC(=O)NCCC1=CNC2=CC=CC=C12)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C
Compound: lysinocholic acid dimer
SMILES: C[C@H](CCC(=O)NCCCC[C@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(O)=O)[C@H]5CC[C@H]6[C@@H]7[C@H](O)C[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7C[C@H](O)[C@]56C
Compound: histidinoursodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CNC=N1)C(O)=O)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
Compound: argininoursodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: asparaginoursodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC(N)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: glutaminoursodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CCC(N)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: serinoursodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CO)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: aspartyloursodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: threoninoursodeoxycholic acid
SMILES: C[C@@H](O)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Compound: glutamyloursodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: gamma-aminobutyroursodeoxycholic acid
SMILES: C[C@H](CCC(=O)NCCCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: alaninoursodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: tyrosinoursodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
Compound: prolinoursodeoxycholic acid
SMILES: C[C@H](CCC(=O)N1CCC[C@H]1C(O)=O)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
Compound: methioninoursodeoxycholic acid
SMILES: CSCC[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Compound: valinoursodeoxycholic acid
SMILES: CC(C)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Compound: tryptophanoursodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)[C@H]3CC[C@H]4[C@@H]5[C@@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C
Compound: isoleucinoursodeoxycholic acid
SMILES: CC[C@H](C)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Compound: leucinoursodeoxycholic acid
SMILES: CC(C)C[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
Compound: phenylalaninoursodeoxycholic acid
SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
Compound: tryptaminoursodeoxycholic acid
SMILES: C[C@H](CCC(=O)NCCC1=CNC2=CC=CC=C12)[C@H]3CC[C@H]4[C@@H]5[C@@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C
Compound: lysinoursodeoxycholic acid dimer
SMILES: C[C@H](CCC(=O)NCCCC[C@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O)[C@H]5CC[C@H]6[C@@H]7[C@@H](O)C[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7CC[C@]56C
Compound: (2S,3R)-beta-methylphenylalanine zwitterion
SMILES: [C@H]([C@@H](C([O-])=O)[NH3+])(C1=CC=CC=C1)C
Compound: (4aR,7S)-2-(adenosyl(5')diphospho(5)ribosyl)-7-amino-4-carbamoyl-4a,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-7-carboxylate(2-)
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C([C@]6(C(=C5)[C@](CC6)([NH3+])C(=O)[O-])[H])C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3O)O
Compound: UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-galactose(1-)
SMILES: C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C)[NH3+])O)NC(C)=O)(=O)[O-])(=O)[O-]
Compound: UDP-yelosamine(3-)
SMILES: C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C)NC(CCC(C([O-])=O)=O)=O)O)NC(C)=O)(=O)[O-])(=O)[O-]
Compound: fusarinine C (+3)
SMILES: O1CCC(=CC=2N3CCC[C@H]([NH3+])C(=O)OCCC(=CC=4N5CCC[C@H]([NH3+])C(=O)OCCC(=CC=6N(CCC[C@H]([NH3+])C1=O)O[Fe-3](O5)(O3)([O+]6)([O+]4)[O+]2)C)C)C
Compound: UDP-4-ammonio-alpha-D-fucose(1-)
SMILES: C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C)[NH3+])O)O)(=O)[O-])(=O)[O-]
Compound: UDP-yelose
SMILES: C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C)NC(CCC(C([O-])=O)=O)=O)O)O)(=O)[O-])(=O)[O-]
Compound: desnitro-imidacloprid
SMILES: C1=CC(Cl)=NC=C1CN2CCNC2=N
Compound: 3',4'-dimethoxyflavone
SMILES: COC=1C=CC(=CC1OC)C2=CC(C3=CC=CC=C3O2)=O
Compound: 4-hydroxy-8-methoxyquinaldic acid
SMILES: COc1cccc2c(O)cc(nc12)C(O)=O
Compound: phosphatidylinositol 4,5-bisphosphate
SMILES: CCCCC/C(/[H])=C(/[H])\C/C(/[H])=C(/[H])\C/C(/[H])=C(/[H])\C/C(/[H])=C(/[H])\CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)(COP([O-])(=O)O[C@@]1([C@@]([H])([C@@]([H])([C@]([H])([C@]([C@@]1([H])O)([H])OP([O-])([O-])=O)OP([O-])([O-])=O)O)O)[H])[H]
Compound: heptacosa-7,11-diene
SMILES: CCCCCC/C=C/CC/C=C/CCCCCCCCCCCCCCC
Compound: AR-9281
SMILES: CC(N1CCC(CC1)\N=C(\NC23CC4CC(CC(C4)C2)C3)/O)=O
Compound: KPT-350
SMILES: CC(C)(C)/C(=N/N=C(/C=C/N1C=NC(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=N1)\O)/O
Compound: UDP-aravonose(3-)
SMILES: C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H](CO3)NC(CCC(C([O-])=O)=O)=O)O)O)(=O)[O-])(=O)[O-]
Compound: UDP-solosamine(3-)
SMILES: C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@@H](O3)C)NC(CCC(C([O-])=O)=O)=O)O)NC(C)=O)(=O)[O-])(=O)[O-]
Compound: N-acetylfusarinine(1-)
SMILES: OCC/C(=C\C(N(CCC[C@H](NC(C)=O)C(=O)[O-])O)=O)/C
Compound: fusarinine zwitterion
SMILES: OCC/C(=C\C(N(CCC[C@H]([NH3+])C(=O)[O-])O)=O)/C
Compound: (4aR,6S,7R)-2-(adenosyl(5')diphospho(5)ribosyl)-6-hydroxy-7-amino-4-carbamoyl-4a,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-7-carboxylate
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C([C@]6(C(=C5)[C@]([C@H](C6)O)([NH3+])C(=O)[O-])[H])C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3O)O
Compound: 2-sulfamoylacetate
SMILES: C(S(N)(=O)=O)C(=O)[O-]
Compound: (4aR,6S,7R)-2-(adenosyl(5')diphospho(5)ribosyl)-6-hydroxy-7-acetamidosulfomoyl-4-carbamoyl-4a,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-7-carboxylate
SMILES: C=1N(C=C([C@@H]2C[C@H](O)[C@](C21)(C(=O)[O-])NC(CS(N)(=O)=O)=O)C(N)=O)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=6C(N=C5)=C(N)N=CN6)[C@H](O)[C@@H]4O)(=O)[O-])(=O)[O-])[C@@H](O)[C@H]3O
Compound: CP-115953
SMILES: C=1C=C(C=CC1C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)F)O
Compound: rubijervine
SMILES: C[C@]1(CC[C@@]2([C@](C)([H])[C@]3([C@@](C[C@]4([C@@]5(CC=C6C[C@@](CC[C@]6(C)[C@]5(C[C@@]([H])([C@@]43C)O)[H])([H])O)[H])[H])([H])N2C1)[H])[H])[H]
Compound: 4-methylcyclohexan-1-ol
SMILES: CC1CCC(CC1)O
Compound: bathophenanthrolinedisulfonic acid disodium salt
SMILES: C1=CC=C(C=C1)C2=C3C=CC4=C(C5=CC=CC=C5)C(=CN=C4C3=NC=C2S([O-])(=O)=O)S([O-])(=O)=O.[Na+].[Na+].O
Compound: DUB-IN-2
SMILES: CCO/N=C/1\C2=CC=CC=C2C3=C1N=C(C#N)C(C#N)=N3
Compound: 4,4'-dimethoxychalcone
SMILES: COC1=CC=C(C=C1)\C(\[H])=C(/[H])\C(C2=CC=C(C=C2)OC)=O
Compound: potassium hydroxycitrate
SMILES: C(C(=O)[O-])[C@]([C@@]([H])(C(=O)[O-])O)(C(=O)[O-])O.[K+].[K+].[K+]
Compound: melevodopa hydrochloride
SMILES: COC([C@@](CC=1C=CC(=C(C1)O)O)([H])N)=O.Cl
Compound: didehydrodemethylaltemicidin
SMILES: C=1[C@@]2([C@@](C[C@H](O)[C@]2(C(=O)[O-])NC(CS(N)(=O)=O)=O)(C(C(N)=O)=CN1)[H])[H]
Compound: demethylaltemicidin
SMILES: C1[C@@]2([C@@](C[C@H](O)[C@]2(C(=O)[O-])NC(CS(N)(=O)=O)=O)(C(C(N)=O)=CN1)[H])[H]
Compound: 2-deoxy-4-epi-scyllo-inosose
SMILES: [C@@H]1(O)[C@H](O)[C@H](O)[C@@H](O)C(=O)C1
Compound: N(1),N(5),N(10)-tris-(E)-caffeoyl spermidine
SMILES: OC1=CC=C(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O
Compound: N(1),N(5),N(10)-tris-(E)-feruloyl spermidine
SMILES: COC1=CC(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O
Compound: cvxIAA
SMILES: COC1=CC(=CC=C1)C1=CC2=C(NC=C2CC(O)=O)C=C1
Compound: dordaviprone
SMILES: CC1=CC=CC=C1CN1C2=NCCN2C2=C(CN(CC3=CC=CC=C3)CC2)C1=O
Compound: nitarsone (III)
SMILES: C1([As](O)O)=CC=C(C=C1)[N+](=O)[O-]
Compound: 4-nitrocyclohexa-2,5-dien-1-one
SMILES: C1(=O)C=CC(C=C1)[N+](=O)[O-]
Compound: 4-ammoniocyclohexa-2,5-dien-1-one
SMILES: C1(=O)C=CC(C=C1)[NH3+]
Compound: 4,5-diepi-aristolochene
SMILES: C[C@@H]1CCCC2=CC[C@H](C(C)=C)C[C@@]12C
Compound: 4,5-diepi-isoishwarane
SMILES: C[C@@H]1CCC[C@@]23CC[C@@H](C[C@]21C)C(C)=C3
Compound: ibuprofen-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C=4C=CC(=CC4)CC(C)C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: N(1),N(5),N(10)-tri-((E)-5-hydroxyferuloyl)-spermidine
SMILES: COC1=CC(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\C2=CC(OC)=C(O)C(O)=C2)C(=O)\C=C\C2=CC(OC)=C(O)C(O)=C2)=CC(O)=C1O
Compound: N(1),N(5),N(10)-(E)-tri-p-coumaroylspermidine
SMILES: OC1=CC=C(\C=C\C(=O)NCCCCN(CCCNC(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C=C1
Compound: benzoquinonium dibromide
SMILES: CC[N+](CC)(CCC[N-]C1=CC(C(=CC1=O)[N-]CCC[N+](CC)(CC)CC2=CC=CC=C2)=O)CC3=CC=CC=C3.Br.Br
Compound: ISRIB
SMILES: C=1C=C(C=CC1Cl)OC/C(=N/C2CCC(CC2)\N=C(\COC3=CC=C(C=C3)Cl)/O)/O
Compound: VU0463271
SMILES: CC1=CSC(=N1)N(C2CC2)C(CSC=3C=CC(C4=CC=CC=C4)=NN3)=O
Compound: dichromic acid
SMILES: [H]O[Cr](=O)(=O)O[Cr](=O)(=O)O[H]
Compound: methyllycaconitine citrate
SMILES: CCN1C[C@@]2(CC[C@@]([H])([C@@]34[C@@]5(C[C@]6([H])[C@@](C[C@@]([C@@]5([H])[C@@]6([H])OC)([C@@]([C@@]([C@]23[H])([H])OC)(C41[H])O)O)([H])OC)[H])OC)COC(C7=CC=CC=C7N8C(C[C@@](C)([H])C8=O)=O)=O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Compound: climacostol
SMILES: CCCCCC/C(/[H])=C(/[H])\CC1=CC(=CC(=C1)O)O
Compound: SLC-0111
SMILES: NS(=O)(=O)C1=CC=C(NC(=O)NC2=CC=C(F)C=C2)C=C1
Compound: multidienyl diphosphate(3-)
SMILES: C=C(C12CCC(C(C)(CC/C(/C)=C/COP([O-])(OP([O-])([O-])=O)=O)C1CCC2)C)C
Compound: norcamphor
SMILES: O=C1CC2CCC1C2
Compound: 1-seleno-beta-D-glucose(1-)
SMILES: [Se-][C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Compound: 1-seleno-beta-D-galactose(1-)
SMILES: [Se-][C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)CO
Compound: N-acetyl-1-seleno-beta-D-galactosamine(1-)
SMILES: [Se-][C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C
Compound: 2-aminoethyl hydrogen sulfate
SMILES: C(COS(O)(=O)=O)N
Compound: SMIFH2
SMILES: C1=CC(=CC(=C1)N2C(/C(=C(\[H])/C3=CC=CO3)/C(=NC2=S)O)=O)Br
Compound: (2-hept-2-ynylsulfanylphenyl) acetate
SMILES: CCCCC#CCSC1=CC=CC=C1OC(C)=O
Compound: CP-55940
SMILES: CCCCCCC(C)(C)C=1C=CC([C@@]2(C[C@](CC[C@]2(CCCO)[H])([H])O)[H])=C(C1)O
Compound: UK-5099
SMILES: C1=CC=C(C=C1)N2C=C(\C(\[H])=C(/C#N)\C(=O)O)C3=CC=CC=C32
Compound: meperfluthrin
SMILES: CC1(C)[C@@](C=C(Cl)Cl)([H])[C@@]1([H])C(=O)OCC2=C(C(=C(COC)C(=C2F)F)F)F
Compound: ML309
SMILES: CC1=CC=CC=C1C(/C(=N/C2CCCC2)/O)N(C3=CC=CC(=C3)F)C(CN4C=NC5=CC=CC=C54)=O
Compound: 6-aminophenanthridine
SMILES: C1=CC=C2C(=C1)C3=CC=CC=C3NC2=N
Compound: EVP4593
SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)CC\N=C/3\C=4C=C(C=CC4N=CN3)N
Compound: meso-tetra(4-sulfonatophenyl)porphine zn(ii)
SMILES: C=1C=C(C=CC1C2=C3C=CC(=C(C4=CC=C(C=C4)S(O)(=O)=O)C=5C=CC(=C(C6=CC=C(C=C6)S(O)(=O)=O)C7=CC=C(C(C8=CC=C(C=C8)S(O)(=O)=O)=C9C=CC2=N9)[N-]7)N5)[N-]3)S(=O)(O)=O.[Zn+2]
Compound: 3,3',5'-triiodo-D-thyronine
SMILES: N[C@H](CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
Compound: 5-bromo-L-tryptophan zwitterion
SMILES: C1(=CNC2=C1C=C(C=C2)Br)C[C@@H](C(=O)[O-])[NH3+]
Compound: 2,3,5-tribromoindole
SMILES: C1(=C(NC2=C1C=C(C=C2)Br)Br)Br
Compound: 5-bromoindole
SMILES: C1=CNC2=C1C=C(C=C2)Br
Compound: 3,5-dibromoindole
SMILES: C1(=CNC2=C1C=C(C=C2)Br)Br
Compound: sulfanilate zinc
SMILES: C=1C=C(C=CC1N)S([O-])(=O)=O.C=1C=C(C=CC1N)S([O-])(=O)=O.[Zn+2]
Compound: tetrahydroindazole
SMILES: C\N=C(\C=1C=C(C=C(C1\N=C(\C2=CC(Br)=NN2C3=C(C=C(C=N3)Cl)Cl)/O)Cl)Cl)/O
Compound: (+)-cymbodiacetal
SMILES: C=C(C)[C@@]1(CC[C@]23CC[C@@]4(CC[C@](C[C@@]4(O)O2)(C(=C)C)[H])O[C@@]3(C1)O)[H]
Compound: SC-791
SMILES: C1=CC=C(C=C1)C=2C(C3=CC=C(C=C3)S(N)(=O)=O)=C(C(F)F)ON2
Compound: 3,4,5-tri-O-galloylquinic acid
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@]2(CC(C[C@]([H])(C2([H])OC(C3=CC(=C(C(=C3)O)O)O)=O)OC(C4=CC(=C(C(=C4)O)O)O)=O)(C(=O)O)O)[H]
Compound: alpha-methyltryptophan
SMILES: C[C@](CC1=CNC2=CC=CC=C12)(C(=O)O)N
Compound: FFN206
SMILES: CNC1=CC2=C(C=C1)C(CCN)=CC(=O)O2
Compound: SAR-AD81
SMILES: CC(C)CN(C[C@@]([C@@](CCC1=CC=CC=C1)([H])\N=C(\[C@@]2(CN(C3=CC=CC(=C3)C(C)=O)C(=O)O2)[H])/O)([H])O)S(C4=CC=C(C=C4)OC)(=O)=O
Compound: 4'-chlorodiazepam
SMILES: CN1C=2C=CC(=CC2C(C3=CC=C(C=C3)Cl)=NCC1=O)Cl
Compound: 3-aminopropyl(methyl)phosphinic acid
SMILES: CP(CCCN)(O)=O
Compound: CGP-54626
SMILES: C[C@@]([H])(C=1C=CC(=C(C1)Cl)Cl)NC[C@](CP(CC2CCCCC2)(O)=O)([H])O
Compound: diosquinone
SMILES: CC1=CC2=C(C(=C1)O)C(C=C(C=3C(C)=CC4=C(C3O)C(C5C(C4=O)O5)=O)C2=O)=O
Compound: triflumezopyrim
SMILES: C1=CC=[N+]2C(=C1)N(CC3=CN=CN=C3)C(C(C=4C=CC=C(C4)C(F)(F)F)=C2[O-])=O
Compound: Mdivi-1
SMILES: COC=1C=C(C(=CC1Cl)Cl)N2C(C3=CC=CC=C3N=C2S)=O
Compound: GNE-3511
SMILES: C1=CN=C(C=C1C#N)\N=C/2\C=C(C=C(N2)N3CCC(C3)(F)F)C4CCN(CC4)C5COC5
Compound: SSTC3
SMILES: CN(C1=CC=C(C=C1)C(F)(F)F)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC1=NC(=CS1)C1=CC=CC=N1
Compound: SGC0946
SMILES: CC(C)N(CCC\N=C(\NC1=CC=C(C=C1)C(C)(C)C)/O)C[C@]2([H])[C@]([H])([C@]([H])([C@]([H])(N3C=C(C4=C(N)N=CN=C43)Br)O2)O)O
Compound: (R)-2-hydroxybutyrate
SMILES: [O-]C(=O)[C@H](O)CC
Compound: (2R)-hydroxypentanoate
SMILES: [O-]C(=O)[C@H](O)CCC
Compound: (2R)-hydroxyhexanoate
SMILES: [O-]C(=O)[C@H](O)CCCC
Compound: (2R)-hydroxyoctanoate
SMILES: [O-]C(=O)[C@H](O)CCCCCC
Compound: (2R)-hydroxy-3-methylvalerate
SMILES: [O-]C(=O)[C@H](O)C(CC)C
Compound: secretin (porcine)
SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CNC=N1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(N)=O
Compound: 2'-hydroxy-4-methylchalcone
SMILES: CC1=CC=C(C=C1)\C(\[H])=C(/[H])\C(C2=CC=CC=C2O)=O
Compound: 2-amino-N-(2-chlorophenyl)benzamide
SMILES: ClC=1C(NC(=O)C=2C(N)=CC=CC2)=CC=CC1
Compound: (R,S)-glycero-1-phospho-(3'-(9Z-octadecenoyl)-1'-glycerol)(1-)
SMILES: O(C[C@@H](COP(OC[C@@H](CO)O)(=O)[O-])O)C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: N-(11-methyldodecanoyl)-L-phenylalanine(1-)
SMILES: N(C(CCCCCCCCCC(C)C)=O)[C@@H](CC1=CC=CC=C1)C([O-])=O
Compound: piceatannolquinone
SMILES: C(=C/C=1C=CC(C(C1)=O)=O)\C2=CC(=CC(=C2)O)O
Compound: 10-hydroxy-13-deoxycarminomycin(1+)
SMILES: C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1[C@H]([C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])(CC)O)O
Compound: 10-hydroxy-13-deoxydaunorubicin(+1)
SMILES: C1(O)=C2C(C(C=3C(=CC=CC3OC)C2=O)=O)=C(O)C4=C1[C@H]([C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])(CC)O)O
Compound: BIX-01294 trihydrochloride
SMILES: CN1CCCN(CC1)C2=NC3=CC(=C(C=C3/C(=N/C4CCN(CC4)CC5=CC=CC=C5)/N2)OC)OC.Cl.Cl.Cl
Compound: denatonium benzoate
SMILES: CC[N+](CC)(CC1=CC=CC=C1)C/C(=N/C2=C(C)C=CC=C2C)/[O-].C1=CC=C(C=C1)C(=O)O
Compound: N-methyl-4-phenylpyridinium iodide
SMILES: C[N+]1=CC=C(C=C1)C2=CC=CC=C2.[I-]
Compound: eeyarestatin I
SMILES: CC1(C)C(N(C2=CC=C(C=C2)Cl)C(N1C\C(=N\N=C\C=C\C3=CC=C([N+]([O-])=O)O3)\O)=O)N(C(NC4=CC=C(C=C4)Cl)=O)O
Compound: ammonium tetrathiomolybdate
SMILES: [Mo].N.N.S.S.[S].[S]
Compound: o-eugenol
SMILES: C=CCC=1C=CC=C(C1O)OC
Compound: Aeol 10150
SMILES: CCN1C=CN(CC)C1=C2C=3C=CC(=C(C=4C=CC(=C(C5=CC=C(C(=C6C=CC2=N6)C7=[N+](CC)C=CN7CC)[N-]5)C8=[N+](CC)C=CN8CC)N4)C9=[N+](CC)C=CN9CC)N3.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Mn+3]
Compound: haedoxan
SMILES: COC[C@]1([H])[C@](C=2C=CC3=C(C2)OCO3)([H])OC=4C=C(C(=CC4O1)[C@@]5([C@]6(CO[C@@]([H])([C@]6(CO5)O)OC=7C(=CC8=C(C7OC)OCO8)OC)[H])[H])OC
Compound: BQCA
SMILES: COC1=CC=C(C=C1)CN2C=C(C(C3=CC=CC=C32)=O)C(=O)O
Compound: racemetirosine
SMILES: CC(CC1=CC=C(C=C1)O)(C(=O)O)N
Compound: WAY-100635 maleate
SMILES: COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(C4CCCCC4)=O.C(=C/C(=O)O)\C(=O)O
Compound: 4-aminobenzhydrazide
SMILES: C[C@@]1([H])[C@@]([H])([C@]([H])([C@]([H])([C@]([H])(OC[C@]2([H])[C@]([H])([C@@]([H])([C@]([H])([C@@]([H])(O2)OC=3C(C4=C(C=C(C=C4OC3C=5C=CC(=C(C5)O)O)O)O)=O)O)O)O)O1)O)O)O.O
Compound: EHT 1864
SMILES: C(CCOC1=COC(=CC1=O)CN2CCOCC2)CCSC3=CC=NC=4C=C(C=CC43)C(F)(F)F.Cl.Cl
Compound: 2-chloro-N-(hydroxymethyl)acetamide
SMILES: C(/C(=N/CO)/O)Cl
Compound: VU041
SMILES: C1=CC=C2C(=C1)CCCN2C(CN3C=4CCCCC4C(C(F)(F)F)=N3)=O
Compound: cinnamamide
SMILES: NC(=O)C=Cc1ccccc1
Compound: cinnamate
SMILES: [H]C(=Cc1ccccc1)C([O-])=O
Compound: 8-epi-11-Hydroxyiridodial glucoside pentaacetate
SMILES: C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC=C2COC(C)=O
Compound: 9,10-Dihydrokadsurenone
SMILES: CCCC1=C[C@]2(OC)[C@H](C)[C@H](OC2=CC1=O)c1ccc(OC)c(OC)c1
Compound: cis-2,6-dimethyl-5-methylenehept-2-enoic acid
SMILES: CC(C)C(=C)C\C=C(\C)C(O)=O
Compound: cis-3-hexenal
SMILES: CC\C=C/CC=O
Compound: cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate
SMILES: Oc1c(\C=C/C(=O)C([O-])=O)sc2ccccc12
Compound: (4S,7R)-4-isopropenyl-7-methyloxepan-2-one
SMILES: C[C@@H]1CC[C@@H](CC(=O)O1)C(C)=C
Compound: (1R,2S)-3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-diol
SMILES: O[C@H]1[C@@H](O)C(Cl)=C(Cl)C(Cl)=C1Cl
Compound: cis-inositol
SMILES: O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O
Compound: citral
SMILES: C(=C(CCC=C(C)C)C)C=O
Compound: 9-(5-phosphoribofuranosyl)-6-mercaptopurine
SMILES: N1(C2=C(C(=NC=N2)S)N=C1)[C@@H]3O[C@H](COP(O)(O)=O)[C@H]([C@H]3O)O
Compound: clavicipitic acid
SMILES: CC(C)=CC1NC(Cc2c[nH]c3cccc1c23)C(O)=O
Compound: 9-Hydroxy-2-nitrofluorene
SMILES: OC1c2ccccc2-c2ccc(cc12)[N+]([O-])=O
Compound: cobamic acid
SMILES: [H][C@@](C)(CNC(=O)CC[C@]1(C)[C@@H](CC(O)=O)[C@@]2([H])N3C1=C(C)C1=[N]4C(=CC5=[N]6C(=C(C)C7=[N]([C@]2(C)[C@@](C)(CC(O)=O)[C@@H]7CCC(O)=O)[Co+]346)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O)O[C@@H]1CO
Compound: cobyric acid
SMILES: [H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(O)=O)\C(N1[Co++])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O
Compound: colchicine
SMILES: COc1cc2CCC(NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
Compound: 9-Methoxy-alpha-lapachone
SMILES: COc1cccc2C(=O)C3=C(OC(C)(C)CC3)C(=O)c12
Compound: colitose
SMILES: [H]C([H])([C@]([H])(O)C=O)[C@]([H])(O)[C@]([H])(C)O
Compound: copalyl diphosphate
SMILES: C\C(CCC1C(=C)CCC2C(C)(C)CCCC12C)=C/COP(O)(=O)OP(O)(O)=O
Compound: 4-(phenylazo)aniline
SMILES: Nc1ccc(cc1)\N=N\c1ccccc1
Compound: docebenone
SMILES: CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
Compound: AACOCF3
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)C(F)(F)F
Compound: copper(II) sulfate
SMILES: [Cu++].[O-]S([O-])(=O)=O
Compound: (5,12,13-Triaza-indeno[1,2-b]anthracen-13-yl)-acetic acid ethylester
SMILES: CCOC(=O)Cn1c2ccccc2c2nc3cc4ccccc4cc3nc12
Compound: cyclopropanecarboxylic acid
SMILES: OC(=O)C1CC1
Compound: 4-amino-1,2-oxazolidin-3-one
SMILES: NC1CONC1=O
Compound: cytochalasin B
SMILES: [H][C@@]12\C=C\C[C@H](C)CCC[C@@H](O)\C=C\C(=O)O[C@]11C(=O)N[C@@H](Cc3ccccc3)[C@]1([H])[C@H](C)C(=C)[C@H]2O
Compound: AMCC
SMILES: CNC(=O)SC[C@H](NC(C)=O)C(O)=O
Compound: (Z)-dehydrotyrosine
SMILES: C(/C(=C/C1=CC=C(C=C1)O)/N)(O)=O
Compound: 3,4,4-trimethylhepta-2,5-dienoyl-CoA
SMILES: CC(=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)C(C)(C)C=CC(O)=O
Compound: abacavir sulfate
SMILES: OS(O)(=O)=O.Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1
Compound: deoxycholate
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
Compound: abrusoside A
SMILES: [H][C@]1(CC=C(C)C(=O)O1)[C@@H](C)[C@@]1([H])CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@](C)([C@H](CC[C@@]44C[C@@]34CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: (+)-abscisic acid
SMILES: CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O
Compound: absinthin
SMILES: [H][C@@]12CC[C@](C)(O)[C@@]3([H])C(=C(C)[C@@]4([H])[C@]3([H])[C@H]3C=C(C)[C@@]44[C@@]5([H])OC(=O)[C@@H](C)[C@]5([H])CC[C@](C)(O)[C@]34[H])[C@@]1([H])OC(=O)[C@H]2C
Compound: abyssinone I
SMILES: CC1(C)Oc2ccc(cc2C=C1)[C@@H]1CC(=O)c2ccc(O)cc2O1
Compound: 2,6-diaminopimelate(2-)
SMILES: NC(CCCC(N)C([O-])=O)C([O-])=O
Compound: 2,6-diaminopimelic acid
SMILES: NC(CCCC(N)C(O)=O)C(O)=O
Compound: abyssinone V
SMILES: CC(C)=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1
Compound: dibenzothiophene
SMILES: C1=2C=3C=CC=CC3SC1=CC=CC2
Compound: dibenzothiophene 5-oxide
SMILES: C1=CC=C2C(=C1)C3=CC=CC=C3S2=O
Compound: dibutylstannane
SMILES: [H][Sn]([H])(CCCC)CCCC
Compound: abyssinone VI
SMILES: CC(C)=CCc1cc(\C=C\C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O
Compound: diepoxybutane
SMILES: C1OC1C1CO1
Compound: 1,2:7,8-diepoxyoctane
SMILES: C(CCC1CO1)CC1CO1
Compound: difluoroacetate
SMILES: [O-]C(=O)C(F)F
Compound: difluoroacetic acid
SMILES: OC(=O)C(F)F
Compound: acalyphin
SMILES: COC1=CC(=O)N(C)[C@@H](O)[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N
Compound: acamelin
SMILES: O1C2=C(C=C1C)C(C=C(C2=O)OC)=O
Compound: dihydrocarvone
SMILES: CC1CCC(CC1=O)C(C)=C
Compound: 4,5-dihydrocortisone
SMILES: [H][C@@]12CCC3CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO
Compound: acanthicifoline
SMILES: COc1cncc2C(C)NC(=O)Cc12
Compound: 3,4-dihydroisocoumarin
SMILES: O=C1OCCc2ccccc12
Compound: (-)-syringaresinol O,O'-bis(beta-D-glucoside)
SMILES: [H][C@@]12CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@]1([H])CO[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1
Compound: dihydrophaseic acid
SMILES: CC(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O)C2)=C\C(O)=O
Compound: dihydrophaseic acid 4-O-beta-D-glucoside
SMILES: CC(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C(O)=O
Compound: acarbose
SMILES: C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: dihydrouridine
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CCC(=O)NC1=O
Compound: acebutolol
SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O
Compound: acebutolol hydrochloride
SMILES: Cl[H].CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O
Compound: dimethylarsinous acid
SMILES: C[As](C)O
Compound: dimethylmaleic acid
SMILES: C\C(C(O)=O)=C(/C)C(O)=O
Compound: dimethylphosphinic acid
SMILES: [H]OP(C)(C)=O
Compound: dimethylsilanediol
SMILES: C[Si](C)(O)O
Compound: acerosin
SMILES: COc1ccc(cc1O)-c1cc(=O)c2c(O)c(OC)c(O)c(OC)c2o1
Compound: diphenate(2-)
SMILES: [O-]C(=O)c1ccccc1-c1ccccc1C([O-])=O
Compound: diphenic acid
SMILES: OC(=O)c1ccccc1-c1ccccc1C(O)=O
Compound: diphenylstannane
SMILES: [H][Sn]([H])(c1ccccc1)c1ccccc1
Compound: behenate
SMILES: CCCCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: bevantolol
SMILES: COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC
Compound: dodecyl palmitate
SMILES: CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
Compound: dodecyl sulfate
SMILES: CCCCCCCCCCCCOS([O-])(=O)=O
Compound: ecdysone 25-O-D-glucopyranoside
SMILES: [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: salicylanilide
SMILES: Oc1ccccc1C(=O)Nc1ccccc1
Compound: (+)-5-epi-aristolochene
SMILES: C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(C)=C
Compound: epi-dihydrophaseic acid
SMILES: CC(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O)C2)=C\C(O)=O
Compound: epi-inositol
SMILES: O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O
Compound: episterol
SMILES: [H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2
Compound: acetochlor
SMILES: CCOCN(C(=O)CCl)c1c(C)cccc1CC
Compound: erythrulose
SMILES: OCC(O)C(=O)CO
Compound: estradiol
SMILES: [H][C@]12CC[C@]3(C)C(O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21
Compound: estrane
SMILES: [H][C@]12CCCCC1CC[C@]1([H])[C@]2([H])CC[C@]2(C)CCC[C@@]12[H]
Compound: ethyl methanesulfonate
SMILES: CCOS(C)(=O)=O
Compound: N-ethyl-N-nitrosourea
SMILES: CCN(N=O)C(N)=O
Compound: ethyl 3-hydroxyhexanoate
SMILES: CCCC(O)CC(=O)OCC
Compound: (+)-Galbacin
SMILES: C[C@@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc2OCOc2c1)c1ccc2OCOc2c1
Compound: acetophenazine
SMILES: CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1
Compound: bromfenac
SMILES: Nc1c(CC(O)=O)cccc1C(=O)c1ccc(Br)cc1
Compound: farnesal
SMILES: [H]C(=O)C=C(C)CCC=C(C)CCC=C(C)C
Compound: acetophenazine dimaleate
SMILES: OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1
Compound: acetosyringone
SMILES: COc1cc(cc(OC)c1O)C(C)=O
Compound: formyl phosphate(2-)
SMILES: [H]C(=O)OP([O-])([O-])=O
Compound: dihydroxy(methyl)silanecarbaldehyde
SMILES: [H]C(=O)[Si](C)(O)O
Compound: trihydroxysilanecarbaldehyde
SMILES: [H]C(=O)[Si](O)(O)O
Compound: (5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate
SMILES: CC(CC[C@H](CO)C(C)=C)C(O)=O
Compound: fructosylglycine
SMILES: [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CNCC(O)=O
Compound: fructosyllysine
SMILES: N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O
Compound: 1-O-acetyl-alpha-maltose
SMILES: CC(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Compound: acetylagmatine
SMILES: CC(=O)NCCCCNC(N)=N
Compound: acetylblasticidin S
SMILES: CN(CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(N)nc1=O)NC(C)=O)C(N)=N
Compound: furostan
SMILES: [H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C(CCC(C)C)O2
Compound: dimyristoyl phosphatidylcholine
SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
Compound: 14-O-acetylbrowniine
SMILES: [H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC(C)=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC
Compound: acetylcaranine
SMILES: [H][C@]12[C@@H](CC=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H])OC(C)=O
Compound: acetylcholine chloride
SMILES: [Cl-].CC(=O)OCC[N+](C)(C)C
Compound: (5S)-6-Hydroxy-5-isopropenyl-2-methylhexanoate
SMILES: CC(CC[C@@H](CO)C(C)=C)C(O)=O
Compound: 3,7-dimethylocta-2,6-dien-1-ol
SMILES: [H]C(CO)=C(C)CCC=C(C)C
Compound: geranylgeraniol
SMILES: CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO
Compound: acetylleucyl-leucyl-norleucinal
SMILES: CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O
Compound: geranylhydroquinone
SMILES: CC(C)=CCC\C(C)=C\Cc1cc(O)ccc1O
Compound: gibberellin A17
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C(O)=O)C(O)=O
Compound: acetylpyruvic acid
SMILES: CC(=O)CC(=O)C(O)=O
Compound: gibberellin A28
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)([C@@H](O)CC[C@@]21C(O)=O)C(O)=O
Compound: achillin
SMILES: [H][C@@]12CCC(C)=C3C(=O)C=C(C)[C@]3([H])[C@@]1([H])OC(=O)[C@@H]2C
Compound: aconifine
SMILES: [H][C@]12[C@H](OC)[C@]3([H])[C@]4(COC)CN(CC)C1[C@]3([C@H](C[C@H]4O)OC)[C@]1(O)C[C@]3(O)[C@@H](OC)[C@H](O)[C@@]2(OC(C)=O)[C@@]1([H])[C@H]3OC(=O)c1ccccc1
Compound: glucosyloxyanthraquinone
SMILES: OC[C@H]1O[C@@H](Oc2cccc3C(=O)c4ccccc4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O
Compound: aconitine
SMILES: [H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)([C@@]4([H])[C@H](OC)[C@]5([H])[C@]6(COC)CN(CC)C4[C@]15[C@H](C[C@H]6O)OC)[C@@]2([H])[C@H]3OC(=O)c1ccccc1
Compound: glutaconic acid
SMILES: [H]C(CC(O)=O)=CC(O)=O
Compound: acremoauxin A
SMILES: C[C@@H](C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO)c1c[nH]c2ccccc12
Compound: glutaramic acid
SMILES: NC(=O)CCCC(O)=O
Compound: acrifoline
SMILES: [H][C@@]12CCCN3CCC=C4[C@H](C[C@H]1O)C(=O)[C@H](C)C[C@@]234
Compound: 2-phosphoglyceric acid
SMILES: C(C(CO)OP(=O)(O)O)(O)=O
Compound: acronidine
SMILES: COc1cc2nc3occc3c(OC)c2c2C=CC(C)(C)Oc12
Compound: acronycidine
SMILES: COc1cc(OC)c2c(OC)c3ccoc3nc2c1OC
Compound: glycinamide ribonucleotide(2-)
SMILES: [C@@H]1(O[C@H]([C@@H]([C@@H]1O)O)NC(=O)CN)COP(=O)([O-])[O-]
Compound: acronycine
SMILES: COc1cc2OC(C)(C)C=Cc2c2n(C)c3ccccc3c(=O)c12
Compound: acrophylline
SMILES: COc1ccc2c(c1)n(CC=C(C)C)c1occc1c2=O
Compound: acroptilin
SMILES: [H][C@@]12C[C@H](O)[C@@]3(CO3)[C@]1([H])[C@@]1([H])OC(=O)C(=C)[C@]1([H])[C@H](CC2=C)OC(=O)[C@](C)(O)CCl
Compound: acrovestone
SMILES: COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C(C)=O
Compound: gorgostane
SMILES: [H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]([H])(CC[C@@]21[H])[C@H](C)[C@@]1([H])C[C@]1(C)[C@H](C)C(C)C
Compound: actinidine
SMILES: C[C@H]1CCc2c(C)cncc12
Compound: actinodaphnine
SMILES: [H][C@@]12Cc3cc(O)c(OC)cc3-c3c4OCOc4cc(CCN1)c23
Compound: dehydrocostus lactone
SMILES: [H][C@@]12CCC(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C
Compound: 4'-phenyl-2,2':6',3''-terpyridine
SMILES: c1ccc(cc1)-c1cc(nc(c1)-c1ccccn1)-c1cccnc1
Compound: actinorhodin
SMILES: C[C@H]1O[C@H](CC(O)=O)CC2=C1C(=O)C1=C(C(O)=CC(=C1O)C1=C(O)C3=C(C(O)=C1)C(=O)C1=C([C@@H](C)O[C@H](CC(O)=O)C1)C3=O)C2=O
Compound: aculeacin A
SMILES: C1=CC(=CC=C1O)[C@@H]([C@H]([C@@H]2NC([C@H]3N(C([C@H]([C@@H](C)O)NC([C@@H](NC(CCCCCCCCCCCCCCC)=O)C[C@H]([C@H](NC([C@H]4N(C([C@@H](NC2=O)[C@@H](CC(=O)N)O)=O)C[C@@H]([C@@H]4O)C)=O)O)O)=O)=O)C[C@@H](C3)O)=O)O)O
Compound: Acutilol A
SMILES: C[C@H](CCC1OC1(C)C)[C@@H]1CCC(C)=C2CC=C(C)[C@H]2[C@@H]1O
Compound: 2,2':6',2''-terpyridine
SMILES: c1ccc(nc1)-c1cccc(n1)-c1ccccn1
Compound: Acutumidine
SMILES: COC1=CC(=O)[C@]2([C@@H](Cl)C[C@]34NCC[C@]23CC(=O)C(OC)=C4OC)[C@@H]1O
Compound: acyclovir
SMILES: Nc1nc2n(COCCO)cnc2c(=O)[nH]1
Compound: hexachlorocyclohexane
SMILES: ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
Compound: 1,3,5-trinitro-1,3,5-triazinane
SMILES: [O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O
Compound: 1,3,5-trinitroso-1,3,5-triazinane
SMILES: O=NN1CN(CN(C1)N=O)N=O
Compound: 1-nitro-3,5-dinitroso-1,3,5-triazinane
SMILES: [O-][N+](=O)N1CN(CN(C1)N=O)N=O
Compound: 1,3-dinitro-5-nitroso-1,3,5-triazinane
SMILES: [O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)N=O
Compound: hexamethylmelamine
SMILES: CN(C)c1nc(nc(n1)N(C)C)N(C)C
Compound: hexamethylphosphoric triamide
SMILES: CN(C)P(=O)(N(C)C)N(C)C
Compound: cyclohexane-1,2-diol
SMILES: OC1CCCCC1O
Compound: hycanthone mesylate
SMILES: CS(O)(=O)=O.CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
Compound: uranyl hydrogenphosphate
SMILES: OP1(=O)O[U](=O)(=O)O1
Compound: dUMP(2-)
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1ccc(=O)[nH]c1=O
Compound: adefovir
SMILES: N1(C2=C(C(N)=NC=N2)N=C1)CCOCP(O)(=O)O
Compound: 4-hydroxyindole
SMILES: Oc1cccc2[nH]ccc12
Compound: Adenocarpine
SMILES: O=C(\C=C\c1ccccc1)N1CCCC(=C1)[C@@H]1CCCCN1
Compound: (hydroxymethyl)(methyl)silanediol
SMILES: C[Si](O)(O)CO
Compound: hydroxymethylnitramine
SMILES: OCN[N+]([O-])=O
Compound: (hydroxymethyl)silanetriol
SMILES: OC[Si](O)(O)O
Compound: 6-hydroxynicotine
SMILES: CN1CCCC1c1ccc(O)nc1
Compound: 2-hydroxypropyl-CoM
SMILES: CC(O)CSCCS(O)(=O)=O
Compound: 5'-hydroxystreptomycin
SMILES: CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](CO)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N
Compound: 3-(imidazol-5-yl)lactate
SMILES: OC(Cc1cnc[nH]1)C([O-])=O
Compound: iminodiacetate
SMILES: [O-]C(=O)CNCC([O-])=O
Compound: iminodiacetic acid
SMILES: OC(=O)CNCC(O)=O
Compound: adenosylcobinamide guanosyl diphosphate
SMILES: [H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O
Compound: cinchocaine
SMILES: CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
Compound: indolylmethylglucosinolate
SMILES: C1=CC=C2C(=C1)C(C/C(=N\OS(O)(=O)=O)/S[C@]3([C@]([C@@]([C@]([C@](CO)([H])O3)([H])O)([H])O)([H])O)[H])=CN2
Compound: adenosylcobinamide
SMILES: [H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O
Compound: indole-3-carboxylic acid
SMILES: OC(=O)c1c[nH]c2ccccc12
Compound: adenosylcobinamide phosphate
SMILES: C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP(O)(O)=O
Compound: 3-(indol-3-yl)lactic acid
SMILES: OC(Cc1c[nH]c2ccccc12)C(O)=O
Compound: indole-3-methanol
SMILES: OCc1c[nH]c2ccccc12
Compound: adenosylcob(III)yrinic acid a,c-diamide
SMILES: [H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O
Compound: adenosylcobyric acid
SMILES: CC1=C2N3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC(O)=O)[C@]2(C)[N+]4=C([C@@H](CCC(N)=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC(N)=O)C6(C)C)[Co--]345C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O
Compound: inositol
SMILES: OC1C(O)C(O)C(O)C(O)C1O
Compound: adenylyl selenate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]1O
Compound: iodic acid
SMILES: [H]OI(=O)=O
Compound: Adiantifoline
SMILES: COc1cc(C[C@@H]2N(C)CCc3cc(OC)c(OC)cc23)c(Oc2cc3C[C@@H]4N(C)CCc5c(OC)c(OC)c(OC)c(-c3cc2OC)c45)cc1OC
Compound: Adifoline
SMILES: COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1Cc1nc(cc3c4cc(O)ccc4n([C@@H]2C)c13)C(O)=O
Compound: 6-oxohexanoic acid
SMILES: OC(=O)CCCCC=O
Compound: isopiperitenol
SMILES: CC(=C)C1CCC(C)=CC1O
Compound: Adouetine X
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](Oc2ccc(cc2)\C=C/NC1=O)C(C)C
Compound: Adouetine Y
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](Oc2ccc(cc2)\C=C/NC1=O)c1ccccc1
Compound: Adouetine Z
SMILES: CN(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1[C@H](Oc2ccc(cc2)\C=C/NC(=O)[C@H](Cc2ccccc2)NC1=O)c1ccccc1
Compound: adrenosterone
SMILES: C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(C(C[C@@]4(C)[C@@]2([H])CCC4=O)=O)[H])[H]
Compound: Adynerin
SMILES: CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]44CC[C@H](C6=CC(=O)OC6)[C@@]4(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O
Compound: laballenic acid
SMILES: C(CC=C=CCCCC(O)=O)CCCCCCCCC
Compound: lactate
SMILES: CC(O)C([O-])=O
Compound: FPL 64176
SMILES: COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1
Compound: (+)-iridodial
SMILES: [H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)[C@@H](C)C=O
Compound: Aescin
SMILES: C\C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C
Compound: lactosamine
SMILES: N[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: aethusin
SMILES: CC\C=C\C=C\C#CC#C\C=C\C
Compound: lanthionine
SMILES: NC(CSCC(N)C(O)=O)C(O)=O
Compound: leucine
SMILES: CC(C)CC(N)C(O)=O
Compound: Affinine
SMILES: C\C=C1\CN(C)[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1C2CO
Compound: Affinisine
SMILES: C\C=C1\CN2[C@H]3Cc4c([C@@H]2C[C@@H]1C3CO)n(C)c1ccccc41
Compound: lilac aldehyde
SMILES: [H]C(=O)C(C)C1CCC(C)(O1)C=C
Compound: aflatoxin B1
SMILES: [H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12
Compound: 8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1
SMILES: [H][C@]12O[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@H](O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12
Compound: afrormosin
SMILES: COc1ccc(cc1)-c1coc2cc(O)c(OC)cc2c1=O
Compound: afzelechin
SMILES: O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1
Compound: lombricine
SMILES: NC(COP(O)(=O)OCCNC(N)=N)C(O)=O
Compound: afzelechin-(4alpha->8)-afzelechin
SMILES: O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)cc3)c2O[C@@H]1c1ccc(O)cc1
Compound: lysine
SMILES: NCCCCC(N)C(O)=O
Compound: agathisflavone
SMILES: Oc1ccc(cc1)-c1cc(=O)c2c(O)c(c(O)cc2o1)-c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1
Compound: agavoside A
SMILES: [H][C@@]12CC[C@]3([H])[C@]([H])(CC(=O)[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: edrophonium
SMILES: CC[N+](C)(C)c1cccc(O)c1
Compound: adinazolam
SMILES: CN(C)Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12
Compound: mandelate
SMILES: OC(C([O-])=O)c1ccccc1
Compound: agnuside
SMILES: [H][C@@]12C=CO[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]1([H])C(COC(=O)C1=CC=C(O)C=C1)=C[C@H]2O
Compound: prunasin
SMILES: OC[C@H]1O[C@@H](OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: manganate
SMILES: [O-][Mn]([O-])(=O)=O
Compound: Agrimol C
SMILES: CCCC(=O)c1c(O)c(Cc2c(O)c(C)c(OC)c(C(=O)CCC)c2O)c(O)c(Cc2c(O)c(C)c(OC)c(C(=O)CCC)c2O)c1O
Compound: mannobiose
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: Agrimophol
SMILES: CCCC(=O)c1c(O)c(C[C@]2(C)C(=O)C(C(=O)[C@H](C)CC)=C(O)C(C)=C2O)c(O)c(C)c1OC
Compound: p-menthan-3-ol
SMILES: CC(C)C1CCC(C)CC1O
Compound: agroclavine
SMILES: [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)CN2C
Compound: dimercury(2+)
SMILES: [Hg+][Hg+]
Compound: Agrostophyllin
SMILES: COc1cc2OCc3c(OC)c(O)cc4ccc(c1)c2c34
Compound: meso-lanthionine
SMILES: S(C[C@@H](C(=O)O)N)C[C@H](C(O)=O)N
Compound: mesobilirubin IXalpha
SMILES: CCC1=C(C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C)=C/3CC)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C
Compound: Ailanthinone
SMILES: CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@@]22[C@H]3[C@@]3(C)[C@H](O)C(=O)C=C(C)[C@@H]3C[C@H]2OC1=O
Compound: methacrylate
SMILES: CC(=C)C([O-])=O
Compound: methacrylic acid
SMILES: CC(=C)C(O)=O
Compound: Ailanthone
SMILES: CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@@]33[C@@H](C[C@@H]12)OC(=O)C[C@H]3C(=C)[C@H]4O
Compound: methanesulfonate
SMILES: CS([O-])(=O)=O