MonarchInit/C3PO huggingface dataset:
Compound: rel-1,2-Dihydro-5-hydroxy-9'R-methyl-6alpha,7alpha-epoxy-12beta-acetoxy-9,13,14-ortho-1alpha-decenoate-resiniferonol-10'-oic acid
SMILES: [H][C@]12[C@H](C)CCCCCCC[C@@]34O[C@@H]5[C@]6([H])[C@]7([H])O[C@]7(CO)[C@@H](O)[C@](O)(C(=O)[C@H]1C)[C@]2([H])[C@@]6(O3)[C@H](C)[C@@H](OC(C)=O)[C@@]5(O4)C(C)=C
Compound: rel-1,2-Dihydro-5-hydroxy-9'S-methyl-6alpha,7alpha-epoxy-12beta-acetoxy-9,13,14-ortho-1alpha-decenoate-resiniferonol-10'-oic acid
SMILES: [H][C@]12[C@@H](C)CCCCCCC[C@@]34O[C@@H]5[C@]6([H])[C@]7([H])O[C@]7(CO)[C@@H](O)[C@](O)(C(=O)[C@H]1C)[C@]2([H])[C@@]6(O3)[C@H](C)[C@@H](OC(C)=O)[C@@]5(O4)C(C)=C
Compound: wikstroelide E
SMILES: [H][C@]12[C@@H](C)CCCCCCC[C@@]34O[C@@H]5[C@]6([H])[C@]7([H])O[C@]7(CO)[C@@H](O)[C@](O)(C(=O)[C@H]1C)[C@]2([H])[C@@]6(O3)[C@H](C)C[C@@]5(O4)C(C)=C
Compound: Pimelotide C
SMILES: [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)C[C@@]6(O5)C(C)=C)[C@@]31[H]
Compound: Pimelotide D
SMILES: [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)[C@@H](OC(C)=O)[C@@]6(O5)C(C)=C)[C@@]31[H]
Compound: Pimelotide A
SMILES: [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)C[C@@]6(O5)C(C)=C)[C@@]31[H]
Compound: Pimelotides B
SMILES: [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)[C@@H](OC(C)=O)[C@@]6(O5)C(C)=C)[C@@]31[H]
Compound: Gnidiglaucin
SMILES: [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@@]4(CCCCCCCCC)O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C
Compound: simplexin
SMILES: [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@@]4(CCCCCCCCC)O[C@H]([C@]21[H])[C@](C[C@H]3C)(O4)C(C)=C
Compound: huratoxin
SMILES: [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@]4(O[C@H]([C@]21[H])[C@](C[C@H]3C)(O4)C(C)=C)\C=C\C=C\CCCCCCCCC
Compound: Myricoside
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O
Compound: kirkinine D
SMILES: [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@]4(O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C)\C=C\C=C\C=C/CCC
Compound: 12beta-acetoxyhuratoxin
SMILES: [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@]4(O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C)\C=C\C=C\CCCCCCCCC
Compound: (-)-(4S,5S,8R,10R)-8,18-dihydroxy-12-oxo-abieta-9(11),13-dien-20-oic acid 18,20-lactone
SMILES: CC(C)C1=C[C@]2(O)CC[C@H]3[C@]4(C)CCC[C@]3(C(=O)OC4)C2=CC1=O
Compound: (-)-(4S,5S,8R,10R,20S)-8,18-dihydroxy-12-oxo-abieta-9(11),13-dien-20-aldehyde 8,18,20-acetal
SMILES: CC(C)C1=C[C@@]23CC[C@@H]4[C@]5(CCC[C@]4(C)CO[C@H]5O2)C3=CC1=O
Compound: (+)-(5S,6S,7S,8R,10R)-6-hydroxy-7,8-epoxy-12-oxo-abieta-9(11),13-dien-20-oic acid 6,20-lactone
SMILES: CC(C)C1=C[C@]23O[C@H]2[C@H]2OC(=O)[C@@]4(CCCC(C)(C)[C@H]24)C3=CC1=O
Compound: (-)-(4S,5S,10R)-12,18-dihydroxyabieta-8,11,13-trien-20-oic acid-18,20-lactone
SMILES: CC(C)c1cc2CC[C@H]3[C@]4(C)CCC[C@]3(C(=O)OC4)c2cc1O
Compound: (+)-(5S,6S,7R,10R)-6,7,12-trihydroxyabieta-8,11,13-trien-20-oic acid 6,20-lactone
SMILES: CC(C)c1cc2[C@@H](O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)c2cc1O
Compound: (-)-(5S,6S,7S,10R)-6,7,12-trihydroxyabieta-8,11,13-trien-20-oic acid 6,20-lactone
SMILES: CC(C)c1cc2[C@H](O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)c2cc1O
Compound: (+)-(5S,6S,10R)-12-hydroxy-7-oxo-abieta-8,11,13-trien-20-oic acid6,20-lactone
SMILES: CC(C)c1cc2C(=O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)c2cc1O
Compound: (-)-(4S,5S,7S,10R,20S)-7,12,18-trihydroxyabieta-8,11,13-trien-20-aldehyde 7,18,20-acetal
SMILES: CC(C)c1cc2[C@@H]3C[C@H]4[C@]5(C)CCC[C@]4([C@@H](OC5)O3)c2cc1O
Compound: (4S,5S,10R,20R)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde 18,20-hemiacetal
SMILES: CC(C)c1cc2CC[C@H]3[C@]4(C)CCC[C@]3([C@H](O)OC4)c2cc1O
Compound: (4S,5S,10R,20S)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde 18,20-hemiacetal
SMILES: CC(C)c1cc2CC[C@H]3[C@]4(C)CCC[C@]3([C@@H](O)OC4)c2cc1O
Compound: (-)-(4S,5S,10R,20R)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde18,20-methyl acetal
SMILES: CO[C@@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CCc2cc(C(C)C)c(O)cc12
Compound: (-)-(4S,5S,10R,20S)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde 18,20-methyl acetal
SMILES: CO[C@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CCc2cc(C(C)C)c(O)cc12
Compound: (-)-(4S,5S,10R,20R)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde 18,20-ethyl acetal
SMILES: CCO[C@@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CCc2cc(C(C)C)c(O)cc12
Compound: (-)-(4S,5S,10R,20R)-12,18-dihydroxy-7-oxo-abieta-8,11,13-trien-20-aldehyde 18,20-ethyl acetal
SMILES: CCO[C@@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CC(=O)c2cc(C(C)C)c(O)cc12
Compound: (+)-(5S,10R)-10,12-dihydroxy-7-oxo-20-norabieta-8,11,13-triene
SMILES: CC(C)c1cc2C(=O)C[C@H]3C(C)(C)CCC[C@]3(O)c2cc1O
Compound: (-)-(5R,10S)-12-hydroxy-7-oxo-20-norabieta-8,11,13-triene
SMILES: CC(C)c1cc2C(=O)C[C@@H]3[C@H](CCCC3(C)C)c2cc1O
Compound: (-)-(4S,5S,10R)-10,12,18-trihydroxy-7-oxo-20-norabieta-8,11,13-triene
SMILES: CC(C)c1cc2C(=O)C[C@H]3[C@@](C)(CO)CCC[C@]3(O)c2cc1O
Compound: (+)-(1R)-1,12-dihydroxy-20-norabieta-5(10),8,11,13-tetraene
SMILES: CC(C)c1cc2CCC3=C([C@H](O)CCC3(C)C)c2cc1O
Compound: 12-hydroxy-1-oxo-20-norabieta-5(10),6,8,11,13-pentaene
SMILES: CC(C)c1cc2ccc3c(C(=O)CCC3(C)C)c2cc1O
Compound: (+)-(5S)-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene
SMILES: CC(C)c1cc2CC[C@@H]3C(=CC(=O)CC3(C)C)c2cc1O
Compound: (+)-(5S,7R)-7-ethoxy-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene
SMILES: CCO[C@@H]1C[C@@H]2C(=CC(=O)CC2(C)C)c2cc(O)c(cc12)C(C)C
Compound: (+)-pisiferal
SMILES: CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C=O)c2cc1O
Compound: 7-dehydroabietanone
SMILES: CC(C)c1ccc2c(c1)C(=O)C[C@H]1C(C)(C)CCC[C@]21C
Compound: 8-hydroxy-12-oxoabieta-9(11),13-dien-20-oic 8,20-lactone
SMILES: CC(C)C1=C[C@@]23CC[C@@H]4[C@@](CCCC4(C)C)(C(=O)O2)C3=CC1=O
Compound: (+)-pisiferic acid
SMILES: CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C(O)=O)c2cc1O
Compound: 6beta-hydroxyferruginol
SMILES: CC(C)c1cc2CC[C@H]3C(C)(C)C[C@@H](O)C[C@]3(C)c2cc1O
Compound: (22E,24S)-5alpha,8alpha-epidioxy-24-methylcholesta-6,9,22-trien-3beta -ol
SMILES: [H][C@@]1(CC[C@]2([H])[C@]1(C)CC=C1[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)\C=C\[C@@H](C)C(C)C
Compound: aerugine
SMILES: OC[C@@H]1CSC(=N1)c1ccccc1O
Compound: pulicatin F
SMILES: NC(=O)c1csc(n1)-c1ccccc1O
Compound: pulicatin G
SMILES: NC(=O)C1CSC(=N1)c1ccccc1O
Compound: Watasemycin A
SMILES: [H][C@]1(SC[C@@](C)(N1C)C(O)=O)[C@]1([H])N=C(S[C@H]1C)c1ccccc1O
Compound: Watasemycin B
SMILES: [H][C@@]1(SC[C@@](C)(N1C)C(O)=O)[C@]1([H])N=C(S[C@H]1C)c1ccccc1O
Compound: Pulicatin A
SMILES: C[C@@H]1SC(=N[C@@H]1CO)c1ccccc1O
Compound: Pulicatin B
SMILES: C[C@@H]1SC(=N[C@H]1CO)c1ccccc1O
Compound: Pulicatin C
SMILES: Cc1sc(nc1CO)-c1ccccc1O
Compound: Pulicatin D
SMILES: Cc1sc(nc1C=O)-c1ccccc1O
Compound: Pulicatin E
SMILES: Cc1sc(nc1C(N)=O)-c1ccccc1O
Compound: Scytonemide A
SMILES: [H][C@]1(NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)\N=C/[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC1=O)C(C)C)[C@@H](C)CC
Compound: Scytonemide B
SMILES: CCCCCC1CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)O1
Compound: (-)-8'-epi-aristoligone
SMILES: COc1ccc(cc1OC)[C@H]1[C@H](C)[C@H](C)C(=O)c2cc(OC)c(OC)cc12
Compound: Essramycin
SMILES: Cc1cc(=O)n2nc(CC(=O)c3ccccc3)nc2[nH]1
Compound: Abyssomicin I
SMILES: C[C@@H]1CCC(=O)C2=C3OC4(C)C(C)C[C@@]3(OC2=O)C(\C=C\[C@H]1O)[C@H]4O
Compound: Penasin A
SMILES: CCCCCCCCCCCCCCCC\C=C/CC\C=C/CCCC[C@@H]1OC[C@H](N)[C@@H]1O
Compound: Penasin B
SMILES: CCCCCCCCCCCCCCCC\C=C(/Cl)CC\C=C/CCCC[C@@H]1OC[C@H](N)[C@@H]1O
Compound: Penasin C
SMILES: CCCCCCCCCC(C)CCCCCC\C=C/CCCCCC[C@@H]1OC[C@H](N)[C@@H]1O
Compound: Penasin D
SMILES: CCCCCCCCC(C)CCCCCCC\C=C/CCCCCC[C@@H]1OC[C@H](N)[C@@H]1O
Compound: Penasin E
SMILES: CCCCCCCC(C)CCCCCCCC\C=C/CCCCCC[C@@H]1OC[C@H](N)[C@@H]1O
Compound: 14-angeloyloxydeltonorcacalol
SMILES: COc1c(O)c(C(C)=O)c(COC(=O)C(\C)=C/C)c2[C@@H](C)CC=Cc12
Compound: 10-Hydroxymorroniside
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](CO)OC(O)C[C@H]12
Compound: Myxochlin A
SMILES: OCC(CCCCNC(=O)c1cccc(O)c1O)NC(O)c1cccc(O)c1O
Compound: 14-angeloyloxy-3beta-hydroxydeltonorcacalol
SMILES: COc1c(O)c(C(C)=O)c(COC(=O)C(\C)=C/C)c2[C@@H](C)[C@@H](O)C=Cc12
Compound: 14-angeloyloxy-2alpha,3alpha-epoxy-1beta-hydroxydeltonorcacalol
SMILES: [H][C@@]12O[C@]1([H])[C@@H](O)c1c(OC)c(O)c(C(C)=O)c(COC(=O)C(\C)=C/C)c1[C@H]2C
Compound: 14-angeloyloxy-2alpha,3alpha-epoxy-1-oxo-O-methylcacalol
SMILES: [H][C@@]12O[C@]1([H])C(=O)c1c(OC)c3occ(C)c3c(COC(=O)C(\C)=C/C)c1[C@H]2C
Compound: 14-angeloyloxy-11alpha-hydroxy-Omethyl-1,2,3,4-tetrahydrocacalolide
SMILES: COc1c2OC(=O)[C@](C)(O)c2c(COC(=O)C(\C)=C/C)c2c(C)cccc12
Compound: (-)-3-O-palmitoylloliolide
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C)(C)C2=CC(=O)O[C@]2(C)C1
Compound: Gumosin
SMILES: C[C@]1(O)C=CC2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1
Compound: Gumoside A
SMILES: [H][C@]1(O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1CC(=C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CC[C@@H](O)C(C)(C)[C@@]12[H]
Compound: Gumoside B
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1CC(=C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CC[C@H](O)C(C)(C)[C@@]12[H]
Compound: cauferoside
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1CC(=C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CC[C@@H](O)C(C)(C)[C@@]12[H]
Compound: feselol
SMILES: [H][C@]12CC=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@]1(C)CC[C@@H](O)C2(C)C
Compound: myxochelin B
SMILES: NC[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O
Compound: conferoside
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1C=C(C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CCC(=O)C(C)(C)[C@@]12[H]
Compound: ferilin
SMILES: [H][C@@]12CCC(=C)[C@H](COc3ccc4ccc(=O)oc4c3)[C@@]1(C)CC[C@@H](O)C2(C)C
Compound: ferocaulidin
SMILES: [H][C@]12C(=O)C=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@]1(C)CC[C@H](O)C2(C)C
Compound: ligupersin A
SMILES: [H][C@]12C(=O)C=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@]1(C)CC[C@@H](O)C2(C)C
Compound: conferol, (rel)-
SMILES: [H][C@]12C(=O)C=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@@]1(C)CC[C@H](O)C2(C)C
Compound: acantrifoside E
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)Oc1c(OC)cc(cc1OC)\C=C\C
Compound: 4-hydroxybenzoic acid 4-(6-O-sulfo)glucopyranoside
SMILES: [H][C@]1(O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O)Oc1ccc(cc1)C(O)=O
Compound: 2,3,5,7-Tetrabromobenzofuro[3,2-b]pyrrole
SMILES: Brc1cc(Br)c2oc3c(Br)c(Br)[nH]c3c2c1
Compound: 4,4',6-Tribromo-2,2'-biphenol
SMILES: Oc1ccc(Br)cc1-c1cc(Br)cc(Br)c1O
Compound: pentabromopseudilin
SMILES: Oc1c(Br)cc(Br)cc1-c1[nH]c(Br)c(Br)c1Br
Compound: Myxochlin C
SMILES: OC(NC(CCCCNC(=O)c1cccc(O)c1O)CNC(=O)c1cccc(O)c1O)c1cccc(O)c1O
Compound: bromophene
SMILES: Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O
Compound: 8-Hydroxy-7-methoxy-4-methyl-5H-indeno[1,2-b]pyridin-5-one
SMILES: COc1cc2C(=O)c3c(C)ccnc3-c2cc1O
Compound: lippiolide
SMILES: [H][C@]12CC[C@@]3([H])[C@@](C)(CC[C@@]4([H])C(C)(C)[C@@]5(O)CC[C@]34CO5)[C@]1(C)CC[C@@]1(C)CC(=O)O[C@@H](C(C)=C)[C@]21[H]
Compound: lippiolidolic acid
SMILES: [H][C@]1(CC[C@]2(C)[C@]([H])(CC[C@]3([H])[C@@]4([H])[C@@H](OC(=O)C[C@]4(C)CC[C@@]23C)C(C)=C)[C@@]1(C)CCC(O)=O)C(C)=C
Compound: lippiolic acid
SMILES: [H][C@]1(CC[C@]2(C)[C@]([H])(CC[C@]3([H])[C@@]4([H])[C@@H]([C@@H](O)C[C@]4(C)CC[C@@]23C)C(C)=C)[C@@]1(C)CCC(O)=O)C(C)=C
Compound: cycloart-23-ene-3beta,25-diol
SMILES: [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@@]44C[C@@]34CC[C@]12C)[C@H](C)C\C=C\C(C)(C)O
Compound: acacetin-8-C-neohesperidoside
SMILES: COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c2o1
Compound: 2-Hydroxy-3,4,6-trimethoxydibenzofuran
SMILES: COc1cccc2c1oc1c(OC)c(OC)c(O)cc21
Compound: 2-Hydroxy-3,4,9-trimethoxydibenzofuran
SMILES: COc1cccc2oc3c(OC)c(OC)c(O)cc3c12
Compound: 2-Hydroxy-3,4,6,9-tetramethoxydibenzofuran
SMILES: COc1ccc(OC)c2c1oc1c(OC)c(OC)c(O)cc21
Compound: 1,2-Methylenedioxy-3,4,6-trimethoxydibenzofuran
SMILES: COc1cccc2c1oc1c(OC)c(OC)c3OCOc3c21
Compound: 3-hydroxy-2',5-dimethoxybiphenyl
SMILES: COc1cc(O)cc(c1)-c1ccccc1OC
Compound: 2',3-dihydroxy-5-methoxybiphenyl
SMILES: COc1cc(O)cc(c1)-c1ccccc1O
Compound: 3-hydroxy-5-methoxybiphenyl
SMILES: COc1cc(O)cc(c1)-c1ccccc1
Compound: Pycnarrhine
SMILES: COc1cc2CC[N+](C)=Cc2cc1O
Compound: (7S,14S)-(-)-7-Methyl-10-O-demethylxylopinine
SMILES: [H][C@@]12Cc3cc(OC)c(O)cc3C[N@+]1(C)CCc1cc(OC)c(OC)cc21
Compound: S-(+)-N-methylcorydine
SMILES: [H][C@@]12Cc3ccc(OC)c(OC)c3-c3c(O)c(OC)cc(CC[N+]1(C)C)c23
Compound: R-(-)-asimilobine
SMILES: [H][C@]12Cc3ccccc3-c3c(OC)c(O)cc(CCN1)c23
Compound: R-(-)-actinodaphnine
SMILES: [H][C@]12Cc3cc(O)c(OC)cc3-c3c4OCOc4cc(CCN1)c23
Compound: R-(-)-norushinsunine
SMILES: [H][C@]12NCCc3cc4OCOc4c(-c4ccccc4[C@H]1O)c23
Compound: S-(+)-3-hydroxynornantenine
SMILES: [H][C@@]12Cc3cc4OCOc4cc3-c3c(OC)c(OC)c(O)c(CCN1)c23
Compound: R-(-)-3-hydroxynornuciferine
SMILES: [H][C@]12Cc3ccccc3-c3c(OC)c(OC)c(O)c(CCN1)c23
Compound: S-(-)-7,8-Didehydro-10-O-demethylxylopinine
SMILES: [H][C@@]12Cc3cc(OC)c(O)cc3C=[N+]1CCc1cc(OC)c(OC)cc21
Compound: S-(-)-7,8-Didehydrocorydalmine
SMILES: [H][C@@]12Cc3ccc(O)c(OC)c3C=[N+]1CCc1cc(OC)c(OC)cc21
Compound: Pseudocolumbamine
SMILES: COc1cc2CC[n+]3cc4cc(OC)c(OC)cc4cc3-c2cc1O
Compound: Dehydrocorydalmine
SMILES: COc1cc2CC[n+]3cc4c(OC)c(O)ccc4cc3-c2cc1OC
Compound: Dehydrocorytenchine
SMILES: COc1cc2c[n+]3CCc4cc(OC)c(OC)cc4-c3cc2cc1O
Compound: Pseudopalmatine
SMILES: COc1cc2CC[n+]3cc4cc(OC)c(OC)cc4cc3-c2cc1OC
Compound: 6-methoxy-4-methylbenzo[g]quinoline-2,5,10(1H)-trione
SMILES: COc1cccc2C(=O)c3[nH]c(=O)cc(C)c3C(=O)c12
Compound: liriodenine
SMILES: O=C1c2ccccc2-c2c3OCOc3cc3ccnc1c23
Compound: Lysicamine
SMILES: COc1cc2ccnc3C(=O)c4ccccc4-c(c1OC)c23
Compound: oxonantenine
SMILES: COc1cc2ccnc3C(=O)c4cc5OCOc5cc4-c(c1OC)c23
Compound: 7-hydroxy-5-methoxy-6,8-dimethylisoflavone
SMILES: COc1c(C)c(O)c(C)c2occ(-c3ccccc3)c(=O)c12
Compound: (2S,3S)-3,5,7-trihydroxy-6,8-dimethylflavanone
SMILES: Cc1c(O)c(C)c2O[C@H]([C@H](O)C(=O)c2c1O)c1ccccc1
Compound: (2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone
SMILES: COc1c(C)c(O)c(C)c2O[C@@](O)(CC(=O)c12)c1ccccc1
Compound: (E)-4,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone
SMILES: COc1c(C)c(O)c(C)c(O)c1C(=O)\C=C\c1ccc(O)cc1
Compound: 7-hydroxy-5-methoxy-6,8-dimethylflavone
SMILES: COc1c(C)c(O)c(C)c2oc(cc(=O)c12)-c1ccccc1
Compound: (2S)-5-hydroxy-7-methoxy-6,8-dimethylflavanone
SMILES: COc1c(C)c(O)c2C(=O)C[C@H](Oc2c1C)c1ccccc1
Compound: 2',4'-dihydroxy-6'-methoxy-3',5'-dimethylchalcone
SMILES: COc1c(C)c(O)c(C)c(O)c1C(=O)\C=C\c1ccccc1
Compound: 2',4'-dihydroxy-3'-methyl-6'-methoxychalcone
SMILES: COc1cc(O)c(C)c(O)c1C(=O)\C=C\c1ccccc1
Compound: (2S)-6-formyl-8-methyl-7-O-methylpinocembrin
SMILES: COc1c(C)c2O[C@@H](CC(=O)c2c(O)c1C=O)c1ccccc1
Compound: (2S)-8-formyl-5-hydroxy-7-methoxy-6-methylflavanone
SMILES: COc1c(C)c(O)c2C(=O)C[C@H](Oc2c1C=O)c1ccccc1
Compound: (2S)-7-hydroxy-5-methoxy-8-methylflavanone
SMILES: COc1cc(O)c(C)c2O[C@@H](CC(=O)c12)c1ccccc1
Compound: (2S)-8-methylpinocembrin
SMILES: Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccccc1
Compound: (2S)-5,7-dihydroxy-6,8-dimethylflavanone
SMILES: Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1ccccc1
Compound: (+)-boehmenan X
SMILES: COc1cc(\C=C\C(=O)OCCCc2cc(OC)c3O[C@H]([C@H](COC(=O)\C=C\c4ccc(O)cc4)c3c2)c2ccc(O)c(OC)c2)ccc1O
Compound: (-)-(7'S,8'S)-threo-carolignan X
SMILES: COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O
Compound: (-)-(7'R,8'S)-erythro-carolignan X
SMILES: COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)cc3)[C@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O
Compound: (-)-(7'S,8'S)-threo-carolignan Y
SMILES: CO[C@H]([C@H](COC(=O)\C=C\c1ccc(O)cc1)Oc1ccc(CCCOC(=O)\C=C\c2ccc(O)c(OC)c2)cc1OC)c1ccc(O)c(OC)c1
Compound: (-)-(7'R,8'S)-erythro-carolignan Y
SMILES: CO[C@@H]([C@H](COC(=O)\C=C\c1ccc(O)cc1)Oc1ccc(CCCOC(=O)\C=C\c2ccc(O)c(OC)c2)cc1OC)c1ccc(O)c(OC)c1
Compound: 3beta-O-cis-caffeoylbetulinic acid
SMILES: [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)\C=C/c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O
Compound: 3beta-O-trans-caffeoylbetulinic acid
SMILES: [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)\C=C\c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O
Compound: Boehmenan
SMILES: COc1cc(\C=C\C(=O)OCCCc2cc(OC)c3OC(C(COC(=O)\C=C\c4ccc(O)c(OC)c4)c3c2)c2ccc(O)c(OC)c2)ccc1O
Compound: threo-carolignan E
SMILES: COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)c(OC)c3)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O
Compound: erythro-carolignan E
SMILES: COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)c(OC)c3)[C@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O
Compound: Euscaphic acid A, (rel)-
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@@](C)(O)[C@@]53[H])C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C
Compound: Euscaphic acid B
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@@](C)(O)[C@@]53[H])C(O)=O)[C@@]1(C)CC[C@H](O)[C@@]2(C)CO
Compound: Euscaphic acid C
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@@](C)(O)[C@@]53[H])C(O)=O)[C@@]1(C)C[C@@H](O)[C@@H](O)C2(C)C
Compound: Euscaphic acid D
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@@](C)(O)[C@@]53[H])C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C
Compound: Euscaphic acid E
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@H](C)[C@@]53[H])C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C
Compound: Euscaphic acid F
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)C(=C)[C@@]53[H])C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C
Compound: 2beta-hydroxypomolic acid
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@H](O)[C@H](O)C2(C)C
Compound: Tormentic acid
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C
Compound: 23-Aldehydepomolic acid
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@@]2(C)C=O
Compound: Rotundic acid
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@@]2(C)CO
Compound: Rotungenic acid
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@]2(C)CO
Compound: (-)-(3S)-1,7-bis(4-hydroxyphenyl)-(6E)-6-hepten-3-ol
SMILES: O[C@@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)cc1
Compound: (+)-(3R)-1,7-bis(4-hydroxyphenyl)-(6E)-6-hepten-3-ol
SMILES: O[C@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)cc1
Compound: (-)-(3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol
SMILES: O[C@@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1
Compound: (+)-(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol
SMILES: O[C@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1
Compound: (-)-(3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol
SMILES: O[C@@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1
Compound: (+)-(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol
SMILES: O[C@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1
Compound: (-)-(3S)-1-(3,4-dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol
SMILES: O[C@@H](CC\C=C\c1ccccc1)CCc1ccc(O)c(O)c1
Compound: (+)-(3R)-1-(3,4-dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol
SMILES: O[C@H](CC\C=C\c1ccccc1)CCc1ccc(O)c(O)c1
Compound: (-)-(3S)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene
SMILES: CC(=O)O[C@@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1
Compound: (+)-(3R)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene
SMILES: CC(=O)O[C@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1
Compound: (-)-(3S)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptane
SMILES: CC(=O)O[C@@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1
Compound: (+)-(3R)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptane
SMILES: CC(=O)O[C@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1
Compound: (E)-1,7-bis(4-hydroxyphenyl)-6-hepten-3-one
SMILES: Oc1ccc(CCC(=O)CC\C=C\c2ccc(O)cc2)cc1
Compound: 1-(4-hydroxyphenyl)-7-phenyl-(6E)-hept-6-en-3-one
SMILES: Oc1ccc(CCC(=O)CC\C=C\c2ccccc2)cc1
Compound: N,N,N-Trimethylmethanaminium chloride
SMILES: [Cl-].C[N+](C)(C)C
Compound: 1,7-bis(4-hydroxyphenyl)-3-heptanone
SMILES: Oc1ccc(CCCCC(=O)CCc2ccc(O)cc2)cc1
Compound: 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-3-heptanone
SMILES: COc1cc(CCC(=O)CCCCc2ccc(O)cc2)ccc1O
Compound: 1,7-bis(4-hydroxyphenyl)hepta-4E-6E-dien-3-one
SMILES: Oc1ccc(CCC(=O)\C=C\C=C\c2ccc(O)cc2)cc1
Compound: 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-(4E)-4-hepten-3-one
SMILES: COc1cc(CCC(=O)\C=C\CCc2ccc(O)cc2)ccc1O
Compound: 1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol
SMILES: OC(CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1
Compound: vilazodone hydrochloride
SMILES: Cl.NC(=O)c1cc2cc(ccc2o1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1
Compound: vilazodone(1+)
SMILES: NC(=O)c1cc2cc(ccc2o1)N1CC[NH+](CCCCc2c[nH]c3ccc(cc23)C#N)CC1
Compound: vilazodone
SMILES: NC(=O)c1cc2cc(ccc2o1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1
Compound: dienogest
SMILES: [H][C@@]12CCC3=CC(=O)CCC3=C1CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)CC#N
Compound: N,N-diethyl-m-toluamide
SMILES: CCN(CC)C(=O)c1cccc(C)c1
Compound: eribulin mesylate
SMILES: CS(O)(=O)=O.[H][C@@]12CC[C@]3([H])O[C@@]([H])(CC[C@@]45C[C@]6([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])CC[C@]([H])(CC(=O)C[C@]9([H])[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@@]9([H])C[C@@]([H])(O1)C(=C)[C@H](C)C2)O[C@]8([H])[C@]7([H])O4)[C@H]6O5)CC3=C
Compound: eribulin(1+)
SMILES: [H][C@@]12CC[C@]3([H])O[C@@]([H])(CC[C@@]45C[C@]6([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])CC[C@]([H])(CC(=O)C[C@]9([H])[C@@H](OC)[C@@H](C[C@H](O)C[NH3+])O[C@@]9([H])C[C@@]([H])(O1)C(=C)[C@H](C)C2)O[C@]8([H])[C@]7([H])O4)[C@H]6O5)CC3=C
Compound: (5Z)-tetradecenoyl-CoA
SMILES: CCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: cis,cis-tetradeca-5,8-dienoyl-CoA
SMILES: CCCCC\C=C/C\C=C/CCCC(=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)N1C=NC2=C1N=CN=C2N
Compound: ceftaroline fosamil acetate monohydrate
SMILES: O.CC(O)=O.[H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O
Compound: ceftaroline fosamil acetate
SMILES: CC(O)=O.[H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O
Compound: cis-tetradec-5-enoic acid
SMILES: CCCCCCCC\C=C/CCCC(O)=O
Compound: ceftaroline fosamil
SMILES: [H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O
Compound: cis,cis-tetradeca-5,8-dienoic acid
SMILES: CCCCC\C=C/C\C=C/CCCC(O)=O
Compound: clethodim
SMILES: CCSC(C)CC1CC(=O)C(=C(O)C1)C(CC)=NOC\C=C\Cl
Compound: reversine
SMILES: C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2[nH]cnc12
Compound: hesperadin
SMILES: CCS(=O)(=O)Nc1ccc2NC(=O)\C(c2c1)=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
Compound: ceftaroline
SMILES: [H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(N)n1)C([O-])=O
Compound: UDP-N-acetyl-alpha-D-mannosaminouronate(3-)
SMILES: CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O
Compound: lurasidone hydrochloride
SMILES: Cl.[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(=O)N(C[C@@H]1CCCC[C@H]1CN1CCN(CC1)c1nsc3ccccc13)C2=O
Compound: 3,6-dimethylsalicylic acid
SMILES: Cc1ccc(C)c(C(O)=O)c1O
Compound: lurasidone(1+)
SMILES: [H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(=O)N(C[C@@H]1CCCC[C@H]1C[NH+]1CCN(CC1)c1nsc3ccccc13)C2=O
Compound: lurasidone
SMILES: [H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(=O)N(C[C@@H]1CCCC[C@H]1CN1CCN(CC1)c1nsc3ccccc13)C2=O
Compound: 4-O-alpha-D-glucopyranosylmoranoline
SMILES: OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: UDP-N-acetyl-alpha-D-mannosaminouronic acid
SMILES: CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O
Compound: all-trans-7-hydroxyhexadeca-2,4,8,10-tetraenoic acid
SMILES: CCCCC\C=C\C=C\C(O)C\C=C\C=C\C(O)=O
Compound: (2E,4Z)-8-hydroxydeca-2,4-dienoic acid
SMILES: CCC(O)CC\C=C/C=C/C(O)=O
Compound: dabigatran etexilate methanesulfonate
SMILES: CS(O)(=O)=O.CCCCCCOC(=O)\N=C(\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1
Compound: Gly-Pro
SMILES: NCC(=O)N1CCC[C@H]1C(O)=O
Compound: dabigatran etexilate
SMILES: CCCCCCOC(=O)\N=C(\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1
Compound: heptylmalonic acid
SMILES: CCCCCCCC(C(O)=O)C(O)=O
Compound: ciguatoxin ABCDE ring fragment
SMILES: [H][C@]1(O)C=C[C@@]2([H])O[C@@]3([H])C[C@@]4([H])O[C@@]5([H])CC=C[C@@]([H])(O[C@]5([H])[C@@H](O)[C@]4([H])O[C@]3([H])C=C[C@]2([H])O[C@]1([H])CC=C)\C=C\[C@H](O)CO
Compound: O-hexanoylcarnitine
SMILES: C(OC(CCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]
Compound: ciguatoxin ABC ring fragment
SMILES: [H][C@@]12CCCO[C@@]1([H])[C@H](O)[C@@]1([H])O[C@]([H])(C=CC[C@]1([H])O2)\C=C\[C@H](O)CO
Compound: dabigatran etexilate(1+)
SMILES: [H+].CCCCCCOC(=O)\N=C(\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1
Compound: dabigatran
SMILES: Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Compound: beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: methyltelluronic acid
SMILES: C[Te](O)(=O)=O
Compound: trans-3-hydroxy-D-proline
SMILES: O[C@@H]1CCN[C@H]1C(O)=O
Compound: UDP-N-acetyl-alpha-D-muramate(3-)
SMILES: C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O
Compound: UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-)
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O
Compound: beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: all-trans-retinyl oleate
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
Compound: all-trans-retinyl stearate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
Compound: all-trans-retinyl linoleate
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
Compound: tritrans,heptacis-undecaprenyl phosphate(2-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O
Compound: tritrans,heptacis-undecaprenyl phosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(O)=O
Compound: UDP-N-acetyl-alpha-D-muramic acid
SMILES: C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O
Compound: 3-hydroxysuberic acid
SMILES: OC(CCCCC(O)=O)CC(O)=O
Compound: 2-hydroxyoctanedioic acid
SMILES: OC(CCCCCC(O)=O)C(O)=O
Compound: UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O
Compound: 2-hydroxytryptophan
SMILES: NC(Cc1c(O)[nH]c2ccccc12)C(O)=O
Compound: 15-methylhexadecasphing-4-enine(1+)
SMILES: CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO
Compound: 4-hydroxytryptophan
SMILES: NC(Cc1c[nH]c2cccc(O)c12)C(O)=O
Compound: capsazepine
SMILES: Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc1ccc(Cl)cc1
Compound: 7-hydroxytryptophan
SMILES: NC(Cc1c[nH]c2c(O)cccc12)C(O)=O
Compound: GW 7647
SMILES: CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O
Compound: 1-deoxy-11beta-hydroxypentalenate
SMILES: [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)[C@H](O)C[C@@]1([H])C(=C2)C([O-])=O
Compound: 1-deoxy-11-oxopentalenate
SMILES: [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)C[C@@]1([H])C(=C2)C([O-])=O
Compound: CDP-4-dehydro-3,6-dideoxy-alpha-D-glucose(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O
Compound: CDP-alpha-D-abequose(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O
Compound: CDP-3,6-dideoxy-alpha-D-glucose(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O
Compound: C30 botryococcene
SMILES: C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\[C@@](C)(CC\C=C(/C)CCC=C(C)C)C=C
Compound: pentalenolactone D(1-)
SMILES: [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)OC[C@@]1([H])C(=C2)C([O-])=O
Compound: pentalenolactone E(1-)
SMILES: [H][C@@]12CC(C)(C)C[C@@]11C(=C)C(=O)OC[C@@]1([H])C(=C2)C([O-])=O
Compound: pentalenolactone F(1-)
SMILES: [H][C@@]12CC(C)(C)C[C@]11[C@@]([H])(COC(=O)[C@]11CO1)C(=C2)C([O-])=O
Compound: pentalenolactone(1-)
SMILES: [H][C@@]12COC(=O)[C@]3(CO3)[C@@]11C=C(C)[C@@H](C)[C@@]1([H])C=C2C([O-])=O
Compound: cobalt-precorrin-7(7-)
SMILES: [H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(C)=C(CCC([O-])=O)C(C3C)=[N+]41)=C(CCC([O-])=O)[C@]6(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]25C
Compound: cobalt-precorrin-8(6-)
SMILES: [H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=[N+]1[Co--]14N5C([C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]25C)=C(C)C2=[N+]1C(C[C@@]1(C)C(C)=C(CCC([O-])=O)C(C3C)=[N+]41)=C(CCC([O-])=O)[C@]2(C)CC([O-])=O
Compound: cob(II)yrinate c monoamide(5-)
SMILES: [H][C@@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC([O-])=O)[C@@H]8CCC([O-])=O)[Co--]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O
Compound: 1-deoxy-11beta-hydroxypentalenic acid
SMILES: [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)[C@H](O)C[C@@]1([H])C(=C2)C(O)=O
Compound: 1-deoxy-11-oxopentalenic acid
SMILES: [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)C[C@@]1([H])C(=C2)C(O)=O
Compound: 15-methylhexadecasphing-4-enine
SMILES: CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO
Compound: CDP-alpha-D-abequose
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O
Compound: 10-epi-Eupatoroxin
SMILES: C\C=C(\C)C(=O)O[C@@H]1C[C@@]2(CO2)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12
Compound: CDP-4-dehydro-3,6-dideoxy-alpha-D-glucose
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O
Compound: imidazol-1-ylacetic acid
SMILES: C1=CN(CC(=O)O)C=N1
Compound: CDP-3,6-dideoxy-alpha-D-glucose
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O
Compound: acacic acid
SMILES: [H][C@@]12CC(C)(C)[C@@H](O)C[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
Compound: imidazol-5-ylacetic acid
SMILES: OC(=O)Cc1cnc[nH]1
Compound: pentalenolactone D
SMILES: [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)OC[C@@]1([H])C(=C2)C(O)=O
Compound: imidazol-2-ylacetic acid
SMILES: C=1NC(=NC1)CC(O)=O
Compound: pentalenolactone E
SMILES: [H][C@@]12CC(C)(C)C[C@@]11C(=C)C(=O)OC[C@@]1([H])C(=C2)C(O)=O
Compound: 3-(imidazol-1-yl)lactic acid
SMILES: OC(CN1C=NC=C1)C(O)=O
Compound: pentalenolactone F
SMILES: [H][C@@]12CC(C)(C)C[C@]11[C@@]([H])(COC(=O)[C@]11CO1)C(=C2)C(O)=O
Compound: N-(indol-3-ylacetyl)glutamine
SMILES: NC(=O)CCC(NC(=O)Cc1c[nH]c2ccccc12)C(O)=O
Compound: pentalenolactone
SMILES: [H][C@@]12COC(=O)[C@]3(CO3)[C@@]11C=C(C)[C@@H](C)[C@@]1([H])C=C2C(O)=O
Compound: isohomovanillic acid
SMILES: COc1ccc(CC(O)=O)cc1O
Compound: isovaleryl-L-carnitine
SMILES: CC(C)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: cob(II)yrinic acid c monoamide
SMILES: [H][C@@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(O)=O)[C@@H]8CCC(O)=O)[Co--]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(O)=O)C(C)(C)[C@@H]4CCC(O)=O
Compound: m-hydroxyhippuric acid
SMILES: OC(=O)CNC(=O)c1cccc(O)c1
Compound: beta-D-Galp-(1->4)-beta-D-Glcp6S
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@H](O)[C@@H](O)[C@H]1O
Compound: isopentadecanoate
SMILES: CC(C)CCCCCCCCCCCC([O-])=O
Compound: isopentadecanoyl-CoA(4-)
SMILES: CC(C)CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 3-dehydro-15-methylhexadecasphinganine(1+)
SMILES: CC(C)CCCCCCCCCCCC(=O)[C@@H]([NH3+])CO
Compound: 15-methylhexadecasphinganine(1+)
SMILES: CC(C)CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO
Compound: methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate
SMILES: COC(=O)C1CNC(CO)C1
Compound: methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILES: COC(=O)N1CCCC1CO
Compound: beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp6S
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc6S
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: methyl 5-(hydroxymethyl)pyrrolidine-2-carboxylate
SMILES: COC(=O)C1CCC(CO)N1
Compound: methyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILES: COC(=O)N1CCC(CO)C1
Compound: guanosine 5'-[beta,gamma-methylene]triphosphate(4-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)CP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: methyl 4-hydroxypiperidine-2-carboxylate
SMILES: COC(=O)C1CC(O)CCN1
Compound: isoheptadecanoate
SMILES: CC(C)CCCCCCCCCCCCCC([O-])=O
Compound: dasatinib monohydrate
SMILES: O.Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Compound: methyl 3-hydroxypiperidine-1-carboxylate
SMILES: COC(=O)N1CCCC(O)C1
Compound: beta-D-Galp-(1->4)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: methyl 4-hydroxypiperidine-3-carboxylate
SMILES: COC(=O)C1CNCCC1O
Compound: 3-dehydro-15-methylhexadecasphinganine
SMILES: CC(C)CCCCCCCCCCCC(=O)[C@@H](N)CO
Compound: methyl 5-hydroxypiperidine-2-carboxylate
SMILES: COC(=O)C1CCC(O)CN1
Compound: beta-D-Galp-(1->4)-beta-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: isopentadecanoyl-CoA
SMILES: CC(C)CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: beta-D-Galp-(1->4)-alpha-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Compound: N-(2,6-Dimethylphenyl)-4-[[(diethylamino)acetyl]amino]benzamide
SMILES: CCN(CC)CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C
Compound: isoheptadecanoic acid
SMILES: CC(C)CCCCCCCCCCCCCC(O)=O
Compound: phthalaldehyde
SMILES: O=Cc1ccccc1C=O
Compound: 15-methylhexadecasphinganine
SMILES: CC(C)CCCCCCCCCCC[C@@H](O)[C@@H](N)CO
Compound: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)]-alpha-D-Man-(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)-D-GlcNAc
SMILES: O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)C[C@H]4O[C@H]([C@H]([C@H]([C@@H]4O)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[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)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(=O)C)O)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O[C@H]%11[C@@H]([C@H](C(O[C@@H]%11CO)O)NC(=O)C)O)NC(=O)C)O
Compound: 2-O-methylcytosine
SMILES: COc1nccc(N)n1
Compound: monomethyl adipate
SMILES: COC(=O)CCCCC(O)=O
Compound: O-3-methylglutarylcarnitine
SMILES: CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: neopentalenolactone D(1-)
SMILES: [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)OC(=O)C[C@@]1([H])C(=C2)C([O-])=O
Compound: 3-methyl-1,2-didehydro-2,3-dihydrosqualene
SMILES: CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C
Compound: 3,22-dimethyl-1,2,23,24-tetradehydro-2,3,22,23-tetrahydrosqualene
SMILES: CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC(C)C(C)=C)C(C)=C
Compound: 3-methyl-1,2-didehydro-2,3-dihydrobotryococcene
SMILES: C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\[C@@](C)(CC\C=C(/C)CCC(C)C(C)=C)C=C
Compound: 20-methyl-21,22-didehydro-20,21-dihydrobotryococcene
SMILES: C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\[C@@](C)(CC\C=C(/C)CCC=C(C)C)C=C
Compound: 3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene
SMILES: C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\[C@@](C)(CC\C=C(/C)CCC(C)C(C)=C)C=C
Compound: neopentalenolactone D
SMILES: [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)OC(=O)C[C@@]1([H])C(=C2)C(O)=O
Compound: 3'-O-methylguanosine
SMILES: CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(N)nc2=O
Compound: methyl hippurate
SMILES: COC(=O)CNC(=O)c1ccccc1
Compound: N-(3,5-Dichlorophenyl)succinimide
SMILES: Clc1cc(Cl)cc(c1)N1C(=O)CCC1=O
Compound: N-hexadecanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-heptadecanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxyhexadecanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-hexadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(3-Benzooxazol-2-yl-4-hydroxy-phenyl)-2-p-tolyloxyacetamide
SMILES: Cc1ccc(OCC(=O)Nc2ccc(O)c(c2)-c2nc3ccccc3o2)cc1
Compound: N-(2-hydroxyheptadecanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-heptadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyhexadecanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-nonadecanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxyoctadecanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-octadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyheptadecanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-icosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxynonadecanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-nonadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyoctadecanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: 10beta-hydroxy-6beta-isobutyrylfuranoeremophilane
SMILES: CC(C)C(=O)O[C@@H]1c2c(C)coc2C[C@@]2(O)CCC[C@H](C)[C@@]12C
Compound: N-henicosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxyicosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-icosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxynonadecanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(5-phospho-beta-D-ribosyl)anthranilic acid
SMILES: O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C(O)=O)O[C@@H]1COP(O)(O)=O
Compound: N-docosanoyl-15-methylhexadecasphingosine-1-phosphocholine
SMILES: C(CCCCCCC(C)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]
Compound: N-2-hydroxy-henicosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-henicosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyicosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-tricosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxydocosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-docosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyhenicosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxytricosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-tricosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxydocosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-pentacosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxytetracosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-tetracosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxytricosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-hexacosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxypentacosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-pentacosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxytetracosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-heptacosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxyhexacosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-hexacosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxypentacosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-octacosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-(2-hydroxyheptacosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-heptacosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyhexacosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyoctacosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C
Compound: N-octacosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyheptacosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: N-(2-hydroxyoctacosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Compound: 1-methylhistidine
SMILES: Cn1cnc(CC(N)C(O)=O)c1
Compound: 3-methylhistidine
SMILES: Cn1cncc1CC(N)C(O)=O
Compound: alpha-methylhistidine
SMILES: CC(N)(Cc1cnc[nH]1)C(O)=O
Compound: histidine methyl ester
SMILES: COC(=O)C(N)Cc1cnc[nH]1