MonarchInit/C3PO huggingface dataset:
Compound: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]%13[C@H]([C@H]([C@@H]([C@H](O%13)CO)O)O)O[C@H]%14[C@@H]([C@H]([C@@H]([C@H](O%14)CO)O[C@H]%15[C@@H]([C@H]([C@H]([C@H](O%15)CO)O)O[C@H]%16[C@@H]([C@H]([C@@H]([C@H](O%16)CO)O[C@H]%17[C@@H]([C@H]([C@H]([C@H](O%17)CO)O)O[C@H]%18[C@@H]([C@H]([C@@H]([C@H](O%18)CO)O[C@H]%19[C@@H]([C@H]([C@H]([C@H](O%19)CO)O)O[C@H]%20[C@@H]([C@H]([C@@H]([C@H](O%20)CO)O[C@H]%21[C@@H]([C@H]([C@H]([C@H](O%21)CO)O)O[C@H]%22[C@@H]([C@H]([C@@H]([C@H](O%22)CO)O[C@H]%23[C@@H]([C@H]([C@H]([C@H](O%23)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%24[C@@H]([C@H]([C@@H](O[C@@H]%24CO)O[C@H]%25[C@@H]([C@H]([C@@H](O[C@@H]%25CO)O)NC(C)=O)O)NC(C)=O)O
Compound: Luxol fast blue MBS(2-)
SMILES: C12=[N+]3C(=NC=4N5C(N=C6[N+]7=C(N=C8N(C(=N1)C9=CC=CC=C89)[Cu-2]357)C%10=C(C=CC=C6%10)S([O-])(=O)=O)=C%11C=CC=CC4%11)C%12=C(C=CC=C2%12)S([O-])(=O)=O
Compound: Luxol fast blue MBS (acid form)
SMILES: C12=[N+]3C(=NC=4N5C(N=C6[N+]7=C(N=C8N(C(=N1)C9=CC=CC=C89)[Cu-2]357)C%10=C(C=CC=C6%10)S(O)(=O)=O)=C%11C=CC=CC4%11)C%12=C(C=CC=C2%12)S(O)(=O)=O
Compound: quizartinib
SMILES: S1C2=C(N3C1=NC(=C3)C4=CC=C(NC(=O)NC5=NOC(C(C)(C)C)=C5)C=C4)C=CC(OCCN6CCOCC6)=C2
Compound: 2,7-dibromo-4-hydroxymercurifluorescein(2-)
SMILES: C1=C(C(C=C2C1=C(C3=C(O2)C(=C(C(=C3)Br)[O-])[Hg]O)C4=CC=CC=C4C([O-])=O)=O)Br
Compound: 2,7-dibromo-4-hydroxymercurifluorescein
SMILES: C1=C(C(C=C2C1=C(C3=C(O2)C(=C(C(=C3)Br)O)[Hg]O)C4=CC=CC=C4C(O)=O)=O)Br
Compound: (S)-2-methylbutanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC([C@H](CC)C)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: RU 58668
SMILES: [C@]12(CCC3=C([C@]1([C@H](C[C@@]4(C)[C@@]2([H])CC[C@@H]4O)C5=CC=C(C=C5)OCCCCCS(CCCC(C(F)(F)F)(F)F)(=O)=O)[H])C=CC(=C3)O)[H]
Compound: 2-methylhexanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCC)C)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: rubitecan
SMILES: [N+]([O-])(=O)C=1C2=CC=3CN4C(C=5COC([C@](C5C=C4C3N=C2C=CC1)(O)CC)=O)=O
Compound: selumetinib
SMILES: N1(C=NC2=C1C=C(C(=C2F)NC3=CC=C(C=C3Cl)Br)C(=O)NOCCO)C
Compound: epoxypheophorbide a
SMILES: C=12NC3(C(C4=NC(=CC=5NC=6C(=C7N=C(C1)[C@H]([C@@H]7CCC(O)=O)C)[C@H](C(C6C5C)=O)C(=O)OC)C(=C4C)CC)O3)C(=C2C)C=C
Compound: santamarin
SMILES: [H][C@@]12[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@]1(C)[C@H](O)CC=C2C
Compound: prostaglandin E2 1-glyceryl ester
SMILES: C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC(=O)OCC(CO)O)=O)O)=C/[C@H](CCCCC)O
Compound: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)
SMILES: [C@@]1(O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@H]5[C@@H]([C@@H](O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@H](O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)CO)O)[H])C(O)=O)[C@H]([C@H](O5)CO)O)O)NC(C)=O)(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O[C@]8(O[C@]([C@@H]([C@H](C8)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)CO)O)[H])C(O)=O
Compound: 9-(tetrahydrofuryl)adenine
SMILES: C12=C(N=CN1C3OCCC3)C(=NC=N2)N
Compound: prostaglandin F2alpha 1-glyceryl ester
SMILES: [C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC(=O)OCC(CO)O
Compound: spiruchostatin B
SMILES: C1SSCCC=C[C@@H]2CC(N[C@@](C(N[C@H]1C(N[C@@]([C@H](CC(O2)=O)O)([C@H](CC)C)[H])=O)=O)(C)[H])=O
Compound: (2E,6E)-farnesyl monophosphate
SMILES: C(\C)(/CCC=C(C)C)=C\CC\C(=C\COP(O)(=O)O)\C
Compound: tandutinib
SMILES: O(CCCN1CCCCC1)C=2C=C3N=CN=C(N4CCN(CC4)C(=O)NC5=CC=C(OC(C)C)C=C5)C3=CC2OC
Compound: beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)
SMILES: [C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])(C(O)=O)O[C@@H]([C@H]([C@@]2(O[C@](O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)CO)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@H]6O[C@@H]([C@@H]([C@@H]([C@H]6O)O)O)CO)NC(C)=O)(C[C@H](O)[C@H]2NC(=O)C)C(O)=O)[H])O)CO
Compound: tiazofurine
SMILES: O1[C@@H](C=2SC=C(N2)C(N)=O)[C@H](O)[C@H](O)[C@H]1CO
Compound: santin
SMILES: COc1ccc(cc1)-c1oc2cc(O)c(OC)c(O)c2c(=O)c1OC
Compound: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)
SMILES: O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@H](O)/C=C/CCCCCCCCCCCCC)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)CO)O)[H])C(O)=O
Compound: vinflunine
SMILES: N12C[C@@](C[C@H](C1)C[C@](C(=O)OC)(C3=C(C=C4C(=C3)[C@]56[C@@H]7[C@]([C@@]([C@@]([C@@]5(N4C)[H])(C(=O)OC)O)([H])OC(C)=O)(C=CCN7CC6)CC)OC)C=8NC=9C(=CC=CC9)C8C2)(C(C)(F)F)[H]
Compound: caffeic acid 3-sulfate
SMILES: O(C=1C=C(/C=C/C(O)=O)C=CC1O)S(O)(=O)=O
Compound: beta-D-Galp-(1->3)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)]-beta-GalpNAc
SMILES: C1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(C)=O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O
Compound: 2-chlorosuccinic acid
SMILES: O=C(O)CC(Cl)C(O)=O
Compound: 5-bromo-3-hydroxyindole
SMILES: N1C=C(C2=C1C=CC(=C2)Br)O
Compound: 5-bromo-3-indolyl decanoate
SMILES: N1C=C(C2=C1C=CC(=C2)Br)OC(CCCCCCCCC)=O
Compound: 2-naphthyl tetradecanoate
SMILES: O(C(CCCCCCCCCCCCC)=O)C=1C=C2C=CC=CC2=CC1
Compound: Sapelin A
SMILES: CC(C)(O)[C@@H]1OCC(C[C@H]1O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
Compound: 2-naphthyl octanoate
SMILES: O(C(CCCCCCC)=O)C=1C=C2C=CC=CC2=CC1
Compound: bis(p-nitrophenyl)phosphocholine
SMILES: C=1C=C(C=CC1OP(OCC[N+](C)(C)C)(=O)OC=2C=CC(=CC2)[N+]([O-])=O)[N+](=O)[O-]
Compound: 2-naphthyl alpha-L-fucoside
SMILES: O1[C@H]([C@H]([C@H]([C@@H]([C@@H]1OC=2C=C3C=CC=CC3=CC2)O)O)O)C
Compound: 4-nitrophenyl alpha-L-fucoside
SMILES: O1[C@H]([C@H]([C@H]([C@@H]([C@@H]1OC=2C=CC(=CC2)[N+]([O-])=O)O)O)O)C
Compound: 2-naphthyl beta-L-fucoside
SMILES: O1[C@H]([C@H]([C@H]([C@@H]([C@H]1OC=2C=C3C=CC=CC3=CC2)O)O)O)C
Compound: 4-nitrophenyl beta-L-fucoside
SMILES: O1[C@H]([C@H]([C@H]([C@@H]([C@H]1OC=2C=CC(=CC2)[N+]([O-])=O)O)O)O)C
Compound: 2-naphthyl alpha-D-glucoside
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC=2C=C3C=CC=CC3=CC2)O)O)O)CO
Compound: 6-bromo-2-naphthyl beta-D-glucoside
SMILES: [C@@H]1([C@@H]([C@@H](O)[C@@H]([C@H](O1)CO)O)O)OC=2C=CC=3C=C(C=CC3C2)Br
Compound: 2-naphthyl beta-D-glucoside
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC=2C=C3C=CC=CC3=CC2)O)O)O)CO
Compound: 4-nitrophenyl beta-D-glucoside
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC=2C=CC(=CC2)[N+]([O-])=O)O)O)O)CO
Compound: 4-nitrophenyl beta-lactoside
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC=2C=CC(=CC2)[N+]([O-])=O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO
Compound: L-3-sulfolactaldehyde
SMILES: OS(C[C@H](C(=O)[H])O)(=O)=O
Compound: tricosanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 11beta,13-dihydrolactucin
SMILES: OCC1=CC(=O)C=2[C@]1([C@]3(OC(=O)[C@@H](C)[C@@]3([C@@H](O)CC2C)[H])[H])[H]
Compound: Saponoside D
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](C)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)C=O)O[C@@H]2C(O)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: 11beta,13-dihydrolactucin 15-oxalate
SMILES: O=C(O)C(=O)OCC1=CC(=O)C=2[C@]1([C@]3(OC(=O)C(C)[C@@]3([C@@H](O)CC2C)[H])[H])[H]
Compound: lactucin 15-oxalate
SMILES: O=C(O)C(=O)OCC1=CC(=O)C=2[C@]1([C@]3(OC(=O)C(=C)[C@@]3([C@@H](O)CC2C)[H])[H])[H]
Compound: lactucopicrin
SMILES: OCC1=CC(=O)C2=C(C)C[C@@H]([C@]3(C(=C)C(=O)O[C@@]3([C@@]12[H])[H])[H])OC(=O)CC=4C=CC(O)=CC4
Compound: 8-deoxylactucin 15-oxalate
SMILES: O(CC1=CC(=O)C2=C(C)CC[C@]3(C(=C)C(=O)O[C@@]3([C@@]12[H])[H])[H])C(C(=O)O)=O
Compound: (2E)-tricosenoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 11beta,13-dihydro-8-deoxylactucin 15-oxalate
SMILES: O(CC1=CC(=O)C2=C(C)CC[C@]3([C@H](C)C(=O)O[C@@]3([C@@]12[H])[H])[H])C(C(=O)O)=O
Compound: 11beta,13-dihydro-8-deoxylactucin
SMILES: OCC1=CC(=O)C2=C(C)CC[C@]3([C@H](C)C(=O)O[C@@]3([C@@]12[H])[H])[H]
Compound: lactucopicrin 15-oxalate
SMILES: O(CC1=CC(=O)C2=C(C)C[C@@H]([C@]3(C(=C)C(=O)O[C@@]3([C@@]12[H])[H])[H])OC(=O)CC=4C=CC(O)=CC4)C(C(=O)O)=O
Compound: 11beta,13-dihydrolactucopicrin 15-oxalate
SMILES: O(CC1=CC(=O)C2=C(C)C[C@@H]([C@]3([C@H](C)C(=O)O[C@@]3([C@@]12[H])[H])[H])OC(=O)CC=4C=CC(O)=CC4)C(C(=O)O)=O
Compound: N(1),N(12)-diethylspermine
SMILES: N(CCCNCC)CCCCNCCCNCC
Compound: 11beta,13-dihydrolactucopicrin
SMILES: OCC1=CC(=O)C2=C(C)C[C@@H]([C@]3([C@H](C)C(=O)O[C@@]3([C@@]12[H])[H])[H])OC(=O)CC=4C=CC(O)=CC4
Compound: pirazofurin
SMILES: O1[C@@H](C=2C(=C(NN2)C(N)=O)O)[C@H](O)[C@H](O)[C@H]1CO
Compound: STAT3 inhibitor peptide
SMILES: N(C([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC([C@@H]1CCCN1)=O)CC=2C=CC(=CC2)OP(=O)(O)O)CC(C)C)CCCCN)=O)[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@@H](CC(C)C)C(N3[C@@H](CCC3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(N4[C@@H](CCC4)C(=O)O)=O)C)=O)C)CC(C)C)CC(C)C)C(C)C)=O)=O)CC(C)C)=O)C(C)C)C)C)=O)CCCCN)=O)[C@H](O)C
Compound: Milling yellow 3G
SMILES: CC1=NN(C(O)=C1N=NC2=CC=C(OS(=O)(=O)C3=CC=C(C)C=C3)C=C2)C4=C(C=C(Cl)C=C4)S([O-])(=O)=O.[Na+]
Compound: Milling yellow 3G (free acid)
SMILES: CC1=NN(C(O)=C1N=NC2=CC=C(OS(=O)(=O)C3=CC=C(C)C=C3)C=C2)C4=C(C=C(Cl)C=C4)S(O)(=O)=O
Compound: pacein
SMILES: C1(=C(C=C(C=C1C)O)O)NC2=C(C3=C4C(=C(NC5=C(C=C(C=C5C)O)O)C(C=C4OC3=CC2=O)=O)C)C
Compound: PLX-4720
SMILES: C(CC)S(NC1=CC=C(C(=C1F)C(C=2C3=C(N=CC(=C3)Cl)NC2)=O)F)(=O)=O
Compound: TG101209
SMILES: C1(=CC=CC(=C1)NC2=NC(=NC=C2C)NC3=CC=C(C=C3)N4CCN(CC4)C)S(NC(C)(C)C)(=O)=O
Compound: alpha-aminoorcein
SMILES: C=12C=C(C(=C(C1N=C3C(O2)=CC(C=C3C)=O)C)C=4C(=CC(=CC4C)O)O)N
Compound: alpha-hydroxyorcein
SMILES: C=12C=C(C(=C(C1N=C3C(O2)=CC(C=C3C)=O)C)C=4C(=CC(=CC4C)O)O)O
Compound: gamma-hydroxyorcein
SMILES: C=12C=C(C(=C(C1N=C3C(O2)=CC(C(=C3C)C4=C(C=C(C=C4O)O)C)=O)C)C=5C(=CC(=CC5C)O)O)O
Compound: Sarisan
SMILES: COc1cc2OCOc2cc1CC=C
Compound: gamma-aminoorcein
SMILES: C=12C=C(C(=C(C1N=C3C(O2)=CC(C(=C3C)C4=C(C=C(C=C4O)O)C)=O)C)C=5C(=CC(=CC5C)O)O)N
Compound: beta-aminoorceimine
SMILES: C=12C=C(C(=C(C1N=C3C(O2)=CC(C(=C3C)C4=C(C=C(C=C4C)O)O)=N)C)C=5C(=CC(=CC5O)O)C)N
Compound: gamma-aminoorceimine
SMILES: C=12C=C(C(=C(C1N=C3C(O2)=CC(C(=C3C)C4=C(C=C(C=C4C)O)O)=N)C)C=5C(=CC(=CC5C)O)O)N
Compound: Ponceau S
SMILES: [Na+].[Na+].C1=C(C=CC(=C1)N=NC2=CC(=C(C=C2)N=NC3=C4C(=CC(=C3O)S([O-])(=O)=O)C=C(C=C4)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O.[Na+].[Na+]
Compound: Sarmentoloside
SMILES: C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@@H]1O
Compound: 3-(p-nitrophenyl)propanoic acid
SMILES: C(=O)(O)CCC1=CC=C(C=C1)[N+]([O-])=O
Compound: Ponceau S (acid form)
SMILES: C1=C(C=CC(=C1)N=NC2=CC(=C(C=C2)N=NC3=C4C(=CC(=C3O)S(O)(=O)=O)C=C(C=C4)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
Compound: Ponceau S(4-)
SMILES: C1=C(C=CC(=C1)N=NC2=CC(=C(C=C2)N=NC3=C4C(=CC(=C3O)S([O-])(=O)=O)C=C(C=C4)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O
Compound: homocysteic acid
SMILES: OC(C(CCS(O)(=O)=O)N)=O
Compound: (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid
SMILES: C(CC(C(CCCCCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCC[C@@H](O)[C@H](C(=O)O)CCCCCCCCCCCCCCCCCCCCCCCC)C1)OC)C)CCCCCCCCCCCCCCCC
Compound: Ser-Ile
SMILES: N([C@H](C(O)=O)[C@@H](C)CC)C([C@@H](N)CO)=O
Compound: 2-nitrophenyl N-acetyl-alpha-D-glucosaminide
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC=2C(=CC=CC2)[N+]([O-])=O)NC(=O)C)O)O)CO
Compound: Thr-Val
SMILES: C(=O)([C@@H](N)[C@H](O)C)N[C@H](C(=O)O)C(C)C
Compound: 5-bromo-4-chloro-3-hydroxyindole
SMILES: N1C=C(C2=C1C=CC(=C2Cl)Br)O
Compound: Sarmentosin
SMILES: OC[C@H]1O[C@@H](OC\C=C(\CO)C#N)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Val-Thr
SMILES: C(=O)([C@@H](N)C(C)C)N[C@H](C(=O)O)[C@@H](C)O
Compound: 1-naphthyl N-acetyl-beta-D-glucosaminide
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC=2C=3C(C=CC2)=CC=CC3)NC(=O)C)O)O)CO
Compound: N-(indol-3-ylacetyl)glycine
SMILES: O=C(O)CNC(=O)CC=1C=2C=CC=CC2NC1
Compound: (E)-3-(indol-2-yl)acrylic acid
SMILES: C=1C=CC2=C(C1)C=C(N2)/C=C/C(=O)O
Compound: 2-nitrophenyl N-acetyl-beta-D-glucosaminide
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC=2C(=CC=CC2)[N+]([O-])=O)NC(=O)C)O)O)CO
Compound: 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-didodecanoyl-sn-glycerol
SMILES: O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](COC(CCCCCCCCCCC)=O)OC(CCCCCCCCCCC)=O)O)O)O)CO[C@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO
Compound: 5-bromo-4-chloro-3-indolyl N-acetyl-beta-D-glucosaminide
SMILES: N1C=C(C2=C1C=CC(=C2Cl)Br)O[C@]3([C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H](O3)CO)[H]
Compound: Sarmentosin epoxide
SMILES: OC[C@H]1O[C@@H](OCC2OC2(CO)C#N)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 1,2-didodecanoyl-3-beta-D-galactosyl-sn-glycerol
SMILES: O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](COC(CCCCCCCCCCC)=O)OC(CCCCCCCCCCC)=O)O)O)O)CO
Compound: 4-nitrophenyl N-acetyl-alpha-D-glucosaminide
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC=2C=CC(=CC2)[N+]([O-])=O)NC(=O)C)O)O)CO
Compound: 2,3-di-O-dodecanoyl-1-O-beta-D-galactopyranosyl-sn-glycerol
SMILES: O(C[C@@H](OC(CCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCC)[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO
Compound: 4-nitrophenyl N-acetyl-beta-D-glucosaminide
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC=2C=CC(=CC2)[N+]([O-])=O)NC(=O)C)O)O)CO
Compound: N-methylproline
SMILES: [C@H]1(CCCN1C)C(O)=O
Compound: glycerol monomycolate (C85)
SMILES: C(CC(C(CCCCCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCC[C@@H](O)[C@H](C(=O)OCC(O)CO)CCCCCCCCCCCCCCCCCCCCCCCC)C1)OC)C)CCCCCCCCCCCCCCCC
Compound: glycine 2-naphthylamide
SMILES: C(=O)(CN)NC=1C=CC2=C(C1)C=CC=C2
Compound: glucose 6-monomycolate (C85)
SMILES: C(CC(C(CCCCCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCC[C@@H](O)[C@H](C(=O)OC[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)O)CCCCCCCCCCCCCCCCCCCCCCCC)C1)OC)C)CCCCCCCCCCCCCCCC
Compound: L-alanine 2-naphthylamide
SMILES: C(=O)([C@H](C)N)NC=1C=CC2=C(C1)C=CC=C2
Compound: Sarothralin
SMILES: CC(C)C(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)cc(OCC=C(C)C)c(C(=O)c3ccccc3)c2O)C1=O
Compound: L-arginine 2-naphthylamide
SMILES: O=C(NC=1C=CC2=C(C1)C=CC=C2)[C@@H](N)CCCNC(=N)N
Compound: L-asparagine 2-naphthylamide
SMILES: O=C(NC=1C=CC2=C(C1)C=CC=C2)[C@@H](N)CC(N)=O
Compound: 2-O-palmitoyl-2'-O-sulfo-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltriacont-2-enoyl]-alpha,alpha-trehalose
SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OS(=O)(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC(/C(=C/[C@H](C[C@H](C[C@H](CCCCCCCCCCCCCCCCCCCCCC)C)C)C)/C)=O)OC(CCCCCCCCCCCCCCC)=O
Compound: Phe-Gln
SMILES: N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CC1=CC=CC=C1
Compound: phenylpropiolic acid
SMILES: OC(=O)C#CC=1C=CC=CC1
Compound: dibenzothiophene sulfone
SMILES: C1=2C=3C=CC=CC3S(C1=CC=CC2)(=O)=O
Compound: sarpagine
SMILES: [H]\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(CO)[C@]2([H])Cc1c3[nH]c2ccc(O)cc12
Compound: 2-methylhexenoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(=CCCC)C)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: S-(5-deoxy-beta-D-ribos-5-yl)-L-homocysteine
SMILES: S(C[C@H]1O[C@@H](O)[C@@H]([C@@H]1O)O)CC[C@H](N)C(=O)O
Compound: 2-O-alpha-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol
SMILES: O([C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCCCCC)O)O)O)OC(CCCCCCCCCCCCCCC)=O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)P(=O)(O)OC[C@@H](COC(CCCCCCCC[C@H](CCCCCCCC)C)=O)OC(CCCCCCCCCCCCCCC)=O
Compound: 2-O-alpha-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphonato}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol
SMILES: O([C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCCCCC)O)O)O)OC(CCCCCCCCCCCCCCC)=O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)P(=O)([O-])OC[C@@H](COC(CCCCCCCC[C@H](CCCCCCCC)C)=O)OC(CCCCCCCCCCCCCCC)=O
Compound: 2-O-alpha-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol sodium salt
SMILES: O([C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCCCCC)O)O)O)OC(CCCCCCCCCCCCCCC)=O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)P(=O)([O-])OC[C@@H](COC(CCCCCCCC[C@H](CCCCCCCC)C)=O)OC(CCCCCCCCCCCCCCC)=O.[Na+]
Compound: 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
SMILES: N1C2=C(C3=C1C(CCC3)C(=O)N)C=C(C=C2)Cl
Compound: Sarracine
SMILES: C\C=C(\C)C(=O)O[C@@H]1CCN2CC[C@H](COC(=O)C(\CO)=C/C)[C@H]12
Compound: (R)-selisistat
SMILES: N1C2=C(C3=C1[C@@H](CCC3)C(=O)N)C=C(C=C2)Cl
Compound: (S)-selisistat
SMILES: N1C2=C(C3=C1[C@H](CCC3)C(=O)N)C=C(C=C2)Cl
Compound: succinic acid-d4
SMILES: C(C(C(C(=O)O)([2H])[2H])([2H])[2H])(O)=O
Compound: N-sulfotyrosine
SMILES: C([C@H](CC1=CC=C(C=C1)O)NS(O)(=O)=O)(O)=O
Compound: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man-(1->6)-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O)NC(C)=O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O[C@H]%13[C@@H]([C@H]([C@@H]([C@H](O%13)CO)O)O[C@H]%14[C@@H]([C@H]([C@H]([C@H](O%14)CO)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O)NC(C)=O)O)O[C@@H]%15[C@H]([C@H]([C@@H]([C@H](O%15)CO)O)O)O[C@H]%16[C@@H]([C@H]([C@@H]([C@H](O%16)CO)O[C@H]%17[C@@H]([C@H]([C@H]([C@H](O%17)CO)O)O[C@H]%18[C@@H]([C@H]([C@@H]([C@H](O%18)CO)O[C@H]%19[C@@H]([C@H]([C@H]([C@H](O%19)CO)O)O[C@H]%20[C@@H]([C@H]([C@@H]([C@H](O%20)CO)O)O[C@H]%21[C@@H]([C@H]([C@H]([C@H](O%21)CO)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O)NC(C)=O)O)O[C@H]%22[C@@H]([C@H]([C@@H](O[C@@H]%22CO)O[C@H]%23[C@@H]([C@H]([C@@H](O[C@@H]%23CO[C@H]%24[C@H]([C@@H]([C@@H]([C@@H](O%24)C)O)O)O)O)NC(=O)C)O)NC(=O)C)O
Compound: Sarsaparilloside
SMILES: C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O[C@@H]%11[C@H]([C@H]([C@@H]([C@H](O%11)CO)O)O)O[C@H]%12[C@@H]([C@H]([C@@H]([C@H](O%12)CO)O[C@H]%13[C@@H]([C@H]([C@H]([C@H](O%13)CO)O)O[C@H]%14[C@@H]([C@H]([C@@H]([C@H](O%14)CO)O)O[C@H]%15[C@@H]([C@H]([C@H]([C@H](O%15)CO)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O[C@H]%16[C@@H]([C@H]([C@@H](O[C@@H]%16CO)O[C@H]%17[C@@H]([C@H]([C@@H](O[C@@H]%17CO[C@H]%18[C@H]([C@@H]([C@@H]([C@@H](O%18)C)O)O)O)O)NC(=O)C)O)NC(=O)C)O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O[C@H]%12[C@@H]([C@H]([C@@H]([C@H](O%12)CO)O[C@H]%13[C@@H]([C@H]([C@H]([C@H](O%13)CO)O)O[C@H]%14[C@@H]([C@H]([C@@H]([C@H](O%14)CO)O[C@H]%15[C@@H]([C@H]([C@H]([C@H](O%15)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%16[C@@H]([C@H]([C@@H](O[C@@H]%16CO)O[C@H]%17[C@@H]([C@H](C(O[C@@H]%17CO[C@H]%18[C@H]([C@@H]([C@@H]([C@@H](O%18)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O
Compound: (1R,2R,5S)-AH23848 hemicalcium salt
SMILES: [Ca+2].[C@H]1([C@H]([C@H](CC1=O)OCC2=CC=C(C=C2)C=3C=CC=CC3)CC/C=C\CCC([O-])=O)N4CCOCC4.[C@H]1([C@H]([C@H](CC1=O)OCC2=CC=C(C=C2)C=3C=CC=CC3)CC/C=C\CCC([O-])=O)N4CCOCC4
Compound: (1S,2S,5R)-AH23848 hemicalcium salt
SMILES: [Ca+2].[C@@H]1([C@@H]([C@@H](CC1=O)OCC2=CC=C(C=C2)C=3C=CC=CC3)CC/C=C\CCC([O-])=O)N4CCOCC4.[C@@H]1([C@@H]([C@@H](CC1=O)OCC2=CC=C(C=C2)C=3C=CC=CC3)CC/C=C\CCC([O-])=O)N4CCOCC4
Compound: (1R,2R,5S)-AH23848
SMILES: [C@H]1([C@H]([C@H](CC1=O)OCC2=CC=C(C=C2)C=3C=CC=CC3)CC/C=C\CCC(O)=O)N4CCOCC4
Compound: Sarsasapogenin 3-O-4G-rhamnosylsophoroside
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1
Compound: (1S,2S,5R)-AH23848
SMILES: [C@@H]1([C@@H]([C@@H](CC1=O)OCC2=CC=C(C=C2)C=3C=CC=CC3)CC/C=C\CCC(O)=O)N4CCOCC4
Compound: (4Z)-7-{5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl}hept-4-enoic acid
SMILES: C1(C(C(CC1=O)OCC2=CC=C(C=C2)C=3C=CC=CC3)CC/C=C\CCC(O)=O)N4CCOCC4
Compound: (1R,2R,5S)-AH23848(1-)
SMILES: [C@H]1([C@H]([C@H](CC1=O)OCC2=CC=C(C=C2)C=3C=CC=CC3)CC/C=C\CCC([O-])=O)N4CCOCC4
Compound: (1S,2S,5R)-AH23848(1-)
SMILES: [C@@H]1([C@@H]([C@@H](CC1=O)OCC2=CC=C(C=C2)C=3C=CC=CC3)CC/C=C\CCC([O-])=O)N4CCOCC4
Compound: (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one
SMILES: C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)O)Cl)O
Compound: 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one(1-)
SMILES: C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)[O-]
Compound: (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-)
SMILES: C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)[O-])Cl)O
Compound: primuline
SMILES: C1(C2=NC3=C(S2)C(=C(C=C3)C)S([O-])(=O)=O)=CC=4SC(C=5C=CC(=CC5)N)=NC4C=C1.[Na+]
Compound: 2,4-diaminopentanoic acid
SMILES: CC(N)CC(N)C(O)=O
Compound: Sativanine B
SMILES: CCCCC1N(C)CN([C@H]2[C@H](Oc3ccc(cc3)\C=C/NC(=O)[C@@H](NC2=O)C(C)C)c2ccccc2)C1=O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O[C@@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)CO)O)NC(C)=O)NC(C)=O)O)O)NC(C)=O)O
Compound: primuline (acid form)
SMILES: C1(C2=NC3=C(S2)C(=C(C=C3)C)S(O)(=O)=O)=CC=4SC(C=5C=CC(=CC5)N)=NC4C=C1
Compound: 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate
SMILES: C1(C2=NC3=C(S2)C(=C(C=C3)C)S([O-])(=O)=O)=CC=4SC(C=5C=CC(=CC5)N)=NC4C=C1
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OC[C@H]5O[C@@H]([C@@H]([C@H]([C@H]5O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)NC(=O)C)O)NC(C)=O)O)O)NC(C)=O)O
Compound: pyronin B
SMILES: [Cl-].C1=CC2=C(OC=3C(C=CC(C3)=[N+](CC)CC)=C2)C=C1N(CC)CC
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OC[C@H]5O[C@@H]([C@@H]([C@H]([C@H]5O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)NC(C)=O)O)O)NC(C)=O)NC(=O)C)O)NC(C)=O)O)O)NC(C)=O)O
Compound: O-(3-hydroxyvaleryl)-L-carnitine
SMILES: C([C@@H](CC([O-])=O)OC(CC(CC)O)=O)[N+](C)(C)C
Compound: acridine red 3B free base
SMILES: C=12C=CC(=CC1OC3=C/C(/C=CC3=C2)=N/C)NC
Compound: 5-hydroxymethyluridine-2'-deoxy-5'-phosphate(2-)
SMILES: N1([C@@H]2O[C@H](COP([O-])([O-])=O)[C@H](C2)O)C(NC(=O)C(=C1)CO)=O
Compound: Saucernetin
SMILES: COc1ccc(cc1OC)[C@@H]1O[C@H]([C@@H](C)[C@@H]1C)c1ccc(OC)c(OC)c1
Compound: pyronin B(1+)
SMILES: C1=CC2=C(OC=3C(C=CC(C3)=[N+](CC)CC)=C2)C=C1N(CC)CC
Compound: pyronin B-FeCl3 complex
SMILES: C1=CC2=C(OC=3C(C=CC(C3)=[N+](CC)CC)=C2)C=C1N(CC)CC.Cl[Fe-](Cl)(Cl)Cl
Compound: N-benzoyl-L-phenylalanine
SMILES: C([C@H](CC1=CC=CC=C1)NC(=O)C=2C=CC=CC2)(=O)O
Compound: N-benzoyl-D-phenylalanine
SMILES: C([C@@H](CC1=CC=CC=C1)NC(=O)C=2C=CC=CC2)(=O)O
Compound: pyronin Y cation
SMILES: C1=CC2=C(OC=3C(C=CC(C3)=[N+](C)C)=C2)C=C1N(C)C
Compound: 2-(benzoylamino)-3-phenylpropanoic acid
SMILES: C(C(CC1=CC=CC=C1)NC(=O)C=2C=CC=CC2)(=O)O
Compound: Saupirin
SMILES: OCC(=C)C(=O)OC1CC(=C)C2CC(O)C(=C)C2C2OC(=O)C(=C)C12
Compound: 2-amino-4-(methylsulfanyl)-N-(2-naphthyl)butanamide
SMILES: C(=O)(C(N)CCSC)NC=1C=CC2=C(C1)C=CC=C2
Compound: L-methionine 2-naphthylamide
SMILES: C(=O)([C@@H](N)CCSC)NC=1C=CC2=C(C1)C=CC=C2
Compound: D-methionine 2-naphthylamide
SMILES: C(=O)([C@H](N)CCSC)NC=1C=CC2=C(C1)C=CC=C2
Compound: N-(alpha-L-aspartyl)-2-naphthylamine(1-)
SMILES: C(=O)([C@@H](N)CC([O-])=O)NC=1C=CC2=C(C1)C=CC=C2
Compound: N-(alpha-L-aspartyl)-2-naphthylamine
SMILES: C(=O)([C@@H](N)CC(O)=O)NC=1C=CC2=C(C1)C=CC=C2
Compound: L-cysteine 2-naphthylamide
SMILES: C(=O)([C@@H](N)CS)NC=1C=CC2=C(C1)C=CC=C2
Compound: L-cystine mono-2-naphthylamide
SMILES: C(=O)([C@@H](N)CSSC[C@@H](C(=O)O)N)NC=1C=CC2=C(C1)C=CC=C2
Compound: L-cystine di-2-naphthylamide
SMILES: C(=O)([C@@H](N)CSSC[C@@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)N)NC=3C=CC4=C(C3)C=CC=C4
Compound: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/16:0)
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)NC(=O)C)O[C@]5(O[C@]([C@H](NC(=O)C)[C@H](C5)O)([C@@H]([C@H](O)CO)O)[H])C(=O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCC)O)O
Compound: Sauroxine
SMILES: C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]3(C1)[C@H]2CCCN3C
Compound: N-(alpha-L-glutamyl)-2-naphthylamine(1-)
SMILES: C(=O)([C@@H](N)CCC([O-])=O)NC=1C=CC2=C(C1)C=CC=C2
Compound: savinin
SMILES: O=C1OC[C@H](CC2=CC=C3OCOC3=C2)\C1=C/C1=CC2=C(OCO2)C=C1
Compound: N-(alpha-L-glutamyl)-2-naphthylamine
SMILES: C(=O)([C@@H](N)CCC(O)=O)NC=1C=CC2=C(C1)C=CC=C2
Compound: WIN 18446
SMILES: ClC(C(NCCCCCCCCNC(C(Cl)Cl)=O)=O)Cl
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(C)=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@@H]6[C@H]([C@H](O[C@@H]([C@@H]6O)CO)O)NC(C)=O)NC(C)=O)O)O)NC(C)=O)O
Compound: N-(gamma-L-glutamyl)-2-naphthylamine(1-)
SMILES: C(=O)([C@@H](N)CCC(NC=1C=CC2=C(C1)C=CC=C2)=O)[O-]
Compound: N-(gamma-L-glutamyl)-2-naphthylamine
SMILES: C(=O)([C@@H](N)CCC(NC=1C=CC2=C(C1)C=CC=C2)=O)O
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)OC[C@H]6O[C@@H]([C@@H]([C@H]([C@H]6O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(=O)C)O)NC(C)=O)O)O)NC(C)=O)O
Compound: L-glutamine 2-naphthylamide
SMILES: C(=O)([C@@H](N)CCC(N)=O)NC=1C=CC2=C(C1)C=CC=C2
Compound: L-histidine 2-naphthylamide
SMILES: C=1(N=CNC1)C[C@@H](C(=O)NC=2C=CC3=C(C2)C=CC=C3)N
Compound: alpha-NeupAc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-NeupAc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O[C@]%13(O[C@]([C@@H]([C@H](C%13)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O
Compound: L-hydroxyproline 2-naphthylamide
SMILES: N1[C@@H](C[C@H](C1)O)C(=O)NC=2C=CC3=C(C2)C=CC=C3
Compound: Sayanedine
SMILES: COc1ccc2c(c1)occ(-c1ccc(O)c(OC)c1)c2=O
Compound: 1,2-dioctanoyl-3-beta-D-galactosyl-sn-glycerol
SMILES: O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](COC(CCCCCCC)=O)OC(CCCCCCC)=O)O)O)O)CO
Compound: 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-dioctoanoyl-sn-glycerol
SMILES: [C@H]1(O)[C@@H](OC[C@H]2O[C@H]([C@@H]([C@H]([C@H]2O)O)O)OC[C@@H](COC(=O)CCCCCCC)OC(CCCCCCC)=O)O[C@H](CO)[C@@H]([C@@H]1O)O
Compound: 1-hexadecanoyl-2-heptadecanoyl-sn-glycero-3-phosphocholine
SMILES: P(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)(OCC[N+](C)(C)C)[O-]
Compound: Scandoside methyl ester
SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C=C2CO
Compound: schaftoside
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)cc1
Compound: L-isoleucine 2-naphthylamide
SMILES: N(C([C@H]([C@H](CC)C)N)=O)C=1C=CC2=C(C1)C=CC=C2
Compound: 1-(1Z-hexadecenyl)-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCC)OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(OCCN)O
Compound: L-leucine 2-naphthylamide
SMILES: N(C([C@H](CC(C)C)N)=O)C=1C=CC2=C(C1)C=CC=C2
Compound: L-lysine 2-naphthylamide
SMILES: N(C([C@H](CCCCN)N)=O)C=1C=CC2=C(C1)C=CC=C2
Compound: 1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCC)OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(=O)(OCCN)O
Compound: Schisantherin A
SMILES: COc1cc2[C@H](OC(=O)c3ccccc3)[C@@](C)(O)[C@@H](C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-alpha-D-GalpNAc
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)OC[C@H]6O[C@@H]([C@@H]([C@H]([C@H]6O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO[C@]%11(O[C@]([C@@H]([C@H](C%11)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)O)O)NC(C)=O)O)O)NC(C)=O)NC(=O)C)O)NC(C)=O)O)O)NC(C)=O)O
Compound: 2-octanoyl-3-(beta-D-galactosyl)-sn-glycerol
SMILES: O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](CO)OC(CCCCCCC)=O)O)O)O)CO
Compound: 1-(1Z-octadecenyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)(=O)(OCCN)O
Compound: 1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(=O)(OCCN)O
Compound: 1-(1Z-octadecenyl)-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(OCCN)O
Compound: 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(OCCN)O
Compound: 1-(1Z,11Z-octadecadienyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@@H](CO/C=C\CCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(=O)(OCCN)O
Compound: 1-(1Z,9Z-octadecadienyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@@H](CO/C=C\CCCCCC/C=C\CCCCCCCC)OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(=O)(OCCN)O
Compound: Schottenol
SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
Compound: N-nonadecanoylsphinganine-1-phosphocholine
SMILES: C(CCCCCCCCCC)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCC)=O)COP(=O)([O-])OCC[N+](C)(C)C
Compound: 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-2-octoanoyl-sn-glycerol
SMILES: O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](CO)OC(CCCCCCC)=O)O)O)O)CO[C@@H]2[C@H](O)[C@@H](O)[C@H]([C@H](O2)CO)O
Compound: N-(11Z-icosenoyl)-sphingosine-1-phosphocholine
SMILES: C(CCCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCC/C=C\CCCCCCCC)=O)COP(=O)([O-])OCC[N+](C)(C)C
Compound: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/21:0)
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)NC(=O)C)O[C@]5(O[C@]([C@H](NC(=O)C)[C@H](C5)O)([C@@H]([C@H](O)CO)O)[H])C(O)=O)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCCCCC)O)O
Compound: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:0)
SMILES: [C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@H](O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)CO)O)[H])(C(O)=O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@@H]([C@H]5O)O)CO)CO)O[C@H]6[C@@H]([C@H]([C@@H](O)[C@H](O6)CO)O[C@H]7[C@@H]([C@@H](O[C@]8(O[C@]([C@@H]([C@H](C8)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C(O)=O)[C@H]([C@H](O7)CO)O)O)NC(C)=O
Compound: beta-D-galactosyl-(1<->1')-N-octadecanoylsphinganine
SMILES: O[C@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]1O)O)CO
Compound: (7Z,10Z,13Z)-hexadecatrienoate
SMILES: [O-]C(CCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: sciadopitysin
SMILES: COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3OC)-c3cc(=O)c4c(O)cc(OC)cc4o3)c2o1
Compound: beta-D-galactosyl-(1<->1')-N-[(15Z)-tetracosenoyl]sphinganine
SMILES: O[C@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H]([C@H]1O)O)CO
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO[C@]9(O[C@]([C@@H]([C@H](C9)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O)NC(C)=O)O)O[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O[C@H]%13[C@@H]([C@H]([C@@H]([C@H](O%13)CO)O[C@H]%14[C@@H]([C@H]([C@H]([C@H](O%14)CO)O)O[C@H]%15[C@@H]([C@H]([C@@H]([C@H](O%15)CO)O[C@H]%16[C@@H]([C@H]([C@H]([C@H](O%16)CO[C@]%17(O[C@]([C@@H]([C@H](C%17)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O)NC(C)=O)O)O[C@H]%18[C@@H]([C@H]([C@@H](O[C@@H]%18CO)O[C@H]%19[C@@H]([C@H](C(O[C@@H]%19CO)O)NC(C)=O)O)NC(C)=O)O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@]9(O[C@]([C@@H]([C@H](C9)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O)NC(C)=O)O)O[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O[C@H]%13[C@@H]([C@H]([C@@H]([C@H](O%13)CO)O[C@H]%14[C@@H]([C@H]([C@H]([C@H](O%14)CO)O)O[C@H]%15[C@@H]([C@H]([C@@H]([C@H](O%15)CO)O[C@H]%16[C@@H]([C@H]([C@H]([C@H](O%16)CO)O)O[C@]%17(O[C@]([C@@H]([C@H](C%17)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O)NC(C)=O)O)O[C@H]%18[C@@H]([C@H]([C@@H](O[C@@H]%18CO)O[C@H]%19[C@@H]([C@H](C(O[C@@H]%19CO)O)NC(C)=O)O)NC(C)=O)O
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO[C@]%13(O[C@]([C@@H]([C@H](C%13)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H](C(O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O
Compound: 1,2-di-(9Z,12Z-octadecadienoyl)-3-(beta-D-galactosyl)-sn-glycerol
SMILES: O(C[C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[C@H]1[C@@H]([C@H]([C@@H](O)[C@@H](CO)O1)O)O
Compound: 1-(9Z-octadecenoyl)-2-hexadecanoyl-3-beta-D-galactosyl-sn-glycerol
SMILES: O(C[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(CCCCCCC/C=C\CCCCCCCC)=O)[C@H]1[C@@H]([C@H]([C@@H](O)[C@@H](CO)O1)O)O
Compound: beta-D-GlcpNAc-(1->3)-alpha-L-Fucp
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@H]2[C@@H]([C@@H](O[C@H]([C@H]2O)C)O)O
Compound: beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: O([C@@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O)O)O)O)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)CO)O)[H])C(=O)O)[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(C)=O
Compound: victoria blue R
SMILES: [Cl-].C1=CC(C=CC1=[N+](C)C)=C(C=2C=3C=CC=CC3C(=CC2)NCC)C=4C=CC(=CC4)N(C)C
Compound: victoria blue R(1+)
SMILES: C1=CC(C=CC1=[N+](C)C)=C(C=2C=3C=CC=CC3C(=CC2)NCC)C=4C=CC(=CC4)N(C)C
Compound: alkali blue 4B
SMILES: [Na+].C=1(C(=CC=CC1)NC=2C=CC(=CC2)\C(=C/3\C=C/C(/C=C3)=N/C=4C=CC=CC4)\C=5C=C(C(=CC5)N)C)S([O-])(=O)=O
Compound: PI-103
SMILES: N=1C=CC=C2C1OC=3C2=NC(=NC3N4CCOCC4)C=5C=CC=C(O)C5
Compound: 4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-5-O-phosphono-D-ribitol
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@@H]([C@H]([C@H](CO)O)O)COP(=O)(O)O
Compound: N-cyclopropyl-3-{4-[(cyclopropylmethyl)carbamoyl]phenyl}-4-methylbenzamide
SMILES: CC1=CC=C(C(=O)NC2CC2)C=C1C3=CC=C(C=C3)C(=O)NCC4CC4
Compound: VX-745
SMILES: FC=1C=CC(SC2=NN3C(C=C2)=C(C(=O)N=C3)C=4C(Cl)=CC=CC4Cl)=C(C1)F
Compound: 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol
SMILES: C1=CC2=C(C=C1NCCN3CCOCC3)C(=NO2)C4=CC(=C(C=C4O)O)Cl
Compound: sclareol
SMILES: [H][C@@]12CC[C@@](C)(O)[C@H](CC[C@@](C)(O)C=C)[C@@]1(C)CCCC2(C)C
Compound: 9-cyclopentyl-N(8)-(2-fluorophenyl)-N(2)-(4-methoxyphenyl)-9H-purine-2,8-diamine
SMILES: C=1(F)C=CC=CC1NC2=NC3=C(N=C(N=C3)NC4=CC=C(C=C4)OC)N2C5CCCC5
Compound: sotrastaurin
SMILES: C1(=C(C2=CNC3=C2C=CC=C3)C(=O)NC1=O)C4=NC(N5CCN(CC5)C)=NC6=C4C=CC=C6
Compound: alkali Blue G
SMILES: C=1(C(=CC=CC1)NC=2C=CC(=CC2)\C(=C/3\C=C/C(/C=C3)=N/C=4C=CC=CC4)\C=5C=C(C(=CC5)N)C)S(O)(=O)=O
Compound: PQIP
SMILES: NC1=NC=CN2C1=C(N=C2[C@@]3(C[C@@](C3)(N4CCN(CC4)C)[H])[H])C5=CC6=NC(C7=CC=CC=C7)=CC=C6C=C5
Compound: ICPD-26
SMILES: C=1(C(=CC(C2=C(C3=CC=C(C=C3)OC)SN=N2)=C(C1)O)Cl)O
Compound: ICPD-47
SMILES: C=1(C(=CC(C=2N=NSC2C3=CC=C(C=C3)OCC)=C(C1)O)Cl)O
Compound: 1-[5-t-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]urea
SMILES: CC=1C=CC(=CC1)N2N=C(C=C2NC(=O)NC3=NC(=CS3)CCOCC=4C=CC=CC4)C(C)(C)C
Compound: Sclerosporin
SMILES: CC(C)[C@H]1CC=C([C@@H]2CCC(C)=C[C@H]12)C(O)=O
Compound: N(2)-[3-methoxy-4-(morpholin-4-yl)phenyl]-N(4)-(quinolin-3-yl)pyrimidine-2,4-diamine
SMILES: C1=CN=C(N=C1NC=2C=C3C=CC=CC3=NC2)NC4=CC=C(N5CCOCC5)C(=C4)OC
Compound: 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
SMILES: C(C1=CC=C(C=C1)C2=CN=C3NC=C(C4=CC=CC(NC(=O)NC5=CC=CC=C5OC6=CC=CC=C6)=C4)C3=C2)N
Compound: 4-methyl-N-[3-(morpholin-4-yl)phenyl]-3-[3-(piperidin-4-yl)-1,2-benzoxazol-6-yl]benzamide
SMILES: O=C(NC1=CC(=CC=C1)N2CCOCC2)C3=CC=C(C)C(=C3)C4=CC=C5C(ON=C5C6CCNCC6)=C4
Compound: methyl 3-[2-(2-thienyl)acetamido]thiophene-2-carboxylate
SMILES: C=1(C=CSC1C(OC)=O)NC(CC2=CC=CS2)=O
Compound: N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide
SMILES: CC=1OC(=NN1)C2=CC(=C(C=C2)C3=CC(C(=O)NC4CC4)=CC=C3C)C
Compound: ZSTK-474
SMILES: C1COCCN1C=2N=C(N=C(N2)N3CCOCC3)N4C=5C=CC=CC5N=C4C(F)F
Compound: mepiquat
SMILES: C1CCCC[N+]1(C)C
Compound: scoparone
SMILES: COC1=C(OC)C=C2C=CC(=O)OC2=C1
Compound: 1-(9Z,12Z,15Z)-octadecatrienoyl-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-(beta-D-galactosyl)-sn-glycerol
SMILES: [C@H]1(O)[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)OC(CCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: 1-(9S,13S,12-oxophytodienoyl)-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-(beta-D-galactosyl)-sn-glycerol
SMILES: [C@H]1(O)[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H](COC(=O)CCCCCCC[C@@H]2[C@@H](C(C=C2)=O)C/C=C\CC)OC(CCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: 2-(7Z,10Z,13Z)-hexadecatrienoyl-3-(beta-D-galactosyl)-sn-glycerol
SMILES: [C@H]1(O)[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H](CO)OC(CCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: 2-[(5Z,8Z,11Z)-icosatrienoyl]-sn-glycero-3-phosphoethanolamine
SMILES: C([C@@H](CO)OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)OP(=O)(OCCN)O
Compound: 4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-ribitol
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@@H]([C@H]([C@H](CO)O)O)CO
Compound: Scopoline
SMILES: CN1C2CC3CC1[C@H](O)C2O3
Compound: N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine
SMILES: C([C@H](CC1=CC=C(C=C1)C=2C(N(C(=CC2C(F)(F)F)C)C)=O)NC(=O)C=3C(=CC=CC3Cl)Cl)(O)=O
Compound: L-ornithine 2-naphthylamide
SMILES: N(C([C@H](CCCN)N)=O)C=1C=CC2=C(C1)C=CC=C2
Compound: L-phenylalanine 2-naphthylamide
SMILES: N(C([C@H](CC=1C=CC=CC1)N)=O)C=2C=CC3=C(C2)C=CC=C3
Compound: Scorpioidin
SMILES: COC(=O)C1=C\C[C@H]2[C@H](C\C(C)=C\CC\1)OC(=O)C2=C
Compound: L-proline 2-naphthylamide
SMILES: [C@H]1(CCCN1)C(=O)NC=2C=CC3=C(C2)C=CC=C3
Compound: 5-oxo-L-proline 2-naphthylamide
SMILES: [C@H]1(CCC(N1)=O)C(=O)NC=2C=CC3=C(C2)C=CC=C3
Compound: L-serine 2-naphthylamide
SMILES: N(C([C@H](CO)N)=O)C=1C=CC2=C(C1)C=CC=C2
Compound: L-threonine 2-naphthylamide
SMILES: O=C(NC=1C=CC2=C(C1)C=CC=C2)[C@@H](N)[C@H](O)C
Compound: L-tryptophan 2-naphthylamide
SMILES: C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)NC=3C=CC4=C(C3)C=CC=C4)N
Compound: L-tyrosine 2-naphthylamide
SMILES: O=C(NC=1C=CC2=C(C1)C=CC=C2)[C@@H](N)CC=3C=CC(=CC3)O
Compound: L-valine 2-naphthylamide
SMILES: O=C(NC=1C=CC2=C(C1)C=CC=C2)[C@@H](N)C(C)C
Compound: L-leucine 4-methoxy-2-naphthylamide
SMILES: N(C([C@H](CC(C)C)N)=O)C=1C=C(C2=C(C1)C=CC=C2)OC
Compound: scullcapflavone II
SMILES: COc1cccc(O)c1-c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1
Compound: L-alanyl-L-alanine 2-naphthylamide
SMILES: C(=O)([C@H](C)N)N[C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)C
Compound: L-alanyl-L-phenylalanyl-L-proline 2-naphthylamide
SMILES: C(=O)([C@H](C)N)N[C@H](C(N1[C@@H](CCC1)C(=O)NC=2C=CC3=C(C2)C=CC=C3)=O)CC=4C=CC=CC4
Compound: beta-alanine 2-naphthylamide
SMILES: N(C(CCN)=O)C=1C=CC2=C(C1)C=CC=C2
Compound: scutellarein
SMILES: Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1
Compound: vatalanib
SMILES: N1=NC(=C2C(=C1CC=3C=CN=CC3)C=CC=C2)NC4=CC=C(C=C4)Cl