MonarchInit/C3PO huggingface dataset:
Compound: DG(20:3n9/0:0/22:4n6)
SMILES: O(C(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
Compound: DG(20:1n9/0:0/22:6n3)
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)C[C@@H](O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: DG(20:2(11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(20:2(11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)
SMILES: O(C(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: 7alpha-hydroxycholest-4-en-3-one
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Compound: DG(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)C[C@@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(22:2n6/0:0/20:5n3)
SMILES: O(C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: DG(20:3n6/0:0/22:4n6)
SMILES: O(C(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)C[C@@H](O)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: DG(20:3(5Z,8Z,11Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
SMILES: O(C(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)CO
Compound: DG(20:3(8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)C[C@@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: DG(22:2(13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
SMILES: O(C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(20:5(5Z,8Z,11Z,14Z,17Z)/22:2(13Z,16Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:2(11Z,14Z)/0:0)
SMILES: O(C(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: DG(22:5(7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/0:0)
SMILES: O(C(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)/0:0)
SMILES: O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: 4-Bromophenyl acetate
SMILES: OC(=O)Cc1ccc(Br)cc1
Compound: DG(22:4(7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z)/0:0)
SMILES: O(C(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: DG(22:4(7Z,10Z,13Z,16Z)/20:3(5Z,8Z,11Z)/0:0)
SMILES: O(C(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)CO
Compound: PA(15:1(9Z)/22:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(O)(O)=O
Compound: PA(15:0/22:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(19:0/18:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(19:1(9Z)/18:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(O)(O)=O
Compound: PA(20:0/17:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(20:1(11Z)/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(O)(O)=O
Compound: PA(16:1(9Z)/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(O)(O)=O
Compound: PA(17:0/20:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)(O)(O)=O
Compound: 6-O-acetyl-D-glucose
SMILES: CC(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: PA(17:1(9Z)/20:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(O)(O)=O
Compound: PA(18:0/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(18:1(9Z)/19:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)(O)=O
Compound: DG(20:4(5Z,8Z,11Z,14Z)/22:3(10Z,13Z,16Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: PA(21:0/16:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(22:1(11Z)/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(O)(O)=O
Compound: PA(22:0/15:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PE(22:1(11Z)/15:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(OCCN)(O)=O
Compound: PC(22:2(13Z,16Z)/12:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)([O-])=O
Compound: PC(17:1(9Z)/17:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)([O-])=O
Compound: N-carbamoylputrescine
SMILES: NCCCCNC(N)=O
Compound: PC(17:1(10Z)/17:1(10Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCC/C=C\CCCCCC)([O-])=O
Compound: PC(18:0/16:2(2E,4E))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)\C=C\C=C\CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)([O-])=O
Compound: PC(18:2(2E,4E)/16:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)\C=C\C=C\CCCCCCCCCCCCC)([O-])=O
Compound: PC(18:2(6Z,9Z)/16:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\CCCCCCCC)([O-])=O
Compound: PC(16:0/18:2(9E,11Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Compound: PC(16:0/18:2(9E,11E))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC\C=C\C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Compound: PC(16:0/18:2(10E,12Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCC/C=C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Compound: PC(16:0/18:2(6Z,9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCC/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Compound: PC(16:0/18:2(2Z,4Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)/C=C\C=C/CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Compound: PC(16:0/18:2(2E,4E))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)\C=C\C=C\CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Compound: 4-(dimethylamino)azobenzene
SMILES: CN(C)c1ccc(cc1)N=Nc1ccccc1
Compound: PC(12:0/22:2(13Z,16Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC)([O-])=O
Compound: PC(17:0/17:2(9Z,12Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCC)([O-])=O
Compound: PC(17:2(9Z,12Z)/17:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)([O-])=O
Compound: PC(15:1(9Z)/19:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)([O-])=O
Compound: PE(18:1(9Z)/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: PE(18:2(9Z,12Z)/19:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: PE(17:2(9Z,12Z)/20:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(OCCN)(O)=O
Compound: PE(17:0/20:2(11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(17:1(9Z)/20:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(OCCN)(O)=O
Compound: PE(15:1(9Z)/22:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(OCCN)(O)=O
Compound: PC(19:1(9Z)/15:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)([O-])=O
Compound: PE(20:2(11Z,14Z)/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: PE(19:1(9Z)/18:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OCCN)(O)=O
Compound: PE(20:0/17:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(20:1(11Z)/17:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: 1,1-Dimethoxyoctane
SMILES: O(C(OC)CCCCCCC)C
Compound: Hydroxycitronellol
SMILES: OC(CCCC(CCO)C)(C)C
Compound: xi-1-Ethoxy-1-hexyloxyethane
SMILES: O(CCCCCC)C(OCC)C
Compound: 4-(3-Pyridyl)-3-butenoic acid
SMILES: OC(=O)C\C=C\C=1C=CC=NC1
Compound: (2R*,3R*)-1,2,3-Butanetriol
SMILES: O[C@@H]([C@H](O)C)CO
Compound: coenzyme M
SMILES: OS(=O)(=O)CCS
Compound: Diethyl disulfide
SMILES: S(SCC)CC
Compound: 1,2-Butanedithiol
SMILES: SC(CC)CS
Compound: 1,2-Bis(methylthio)ethane
SMILES: S(CCSC)C
Compound: 2,3-Butanedithiol
SMILES: SC(C(S)C)C
Compound: Thialdine
SMILES: S1C(NC(SC1C)C)C
Compound: 1,3-Butanedithiol
SMILES: SC(CCS)C
Compound: Umanopterin
SMILES: O[C@@H]([C@H](O)CO)C=1N=C2C(=NC1)N=C(NC2=O)N
Compound: D-erythro-Eritadenine
SMILES: OC(CN1C2=NC=NC(N)=C2N=C1)C(O)C(O)=O
Compound: 1-Isothiocyanato-4-phenylbutane
SMILES: S=C=NCCCCC1=CC=CC=C1
Compound: 2-Butylbenzothiazole
SMILES: S1C(=NC=2C1=CC=CC2)CCCC
Compound: Safingol ( L-threo-sphinganine)
SMILES: O[C@@H](CCCCCCCCCCCCCCC)[C@@H](N)CO
Compound: Enigmol
SMILES: O[C@@H](CCCCCCCCCCCCC)C[C@H](O)[C@@H](N)C
Compound: (S)-Mephenytoin
SMILES: O=C1N(C(=O)N[C@@]1(CC)C2=CC=CC=C2)C
Compound: Brosimacutin C
SMILES: O1C(CC(=O)C2=C1C(CCC(O)(C)C)=C(O)C=C2)C3=CC=C(O)C=C3
Compound: Isomultiflorenyl acetate
SMILES: O([C@@H]1C(C2[C@@](C3=C([C@@]4([C@]([C@]5([C@@](CC4)(CCC(C5)(C)C)C)[H])(CC3)C)C)CC2)(CC1)C)(C)C)C(=O)C
Compound: psi-Taraxasteryl acetate
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CC=C(C5C)C)C)CC3)C)(CC2)C)(CC1)C)(C)C)C(=O)C
Compound: Bauerenyl acetate
SMILES: O([C@@H]1C([C@]2([C@@]([C@@]3(C([C@@]4([C@]([C@]5([C@@](CC4)(CC[C@H]([C@@H]5C)C)C)[H])(CC3)C)C)=CC2)[H])(CC1)C)[H])(C)C)C(=O)C
Compound: Urs-13(18)-en-3beta-yl acetate
SMILES: O(C1C(C2[C@@](C3[C@]([C@]4(C(CC3)=C5[C@@](CC4)(CC[C@H]([C@@H]5C)C)C)C)(CC2)C)(CC1)C)(C)C)C(=O)C
Compound: alpha-Amyrin acetate
SMILES: O([C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@H]([C@@H]5C)C)C)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C)C(=O)C
Compound: 1-Bromo-3-iodoacetone
SMILES: ICC(=O)CBr
Compound: styrene oxide
SMILES: C1OC1c1ccccc1
Compound: DG(18:2n6/0:0/20:5n3)
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CCCCCC)C[C@@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: DG(20:2n6/0:0/20:5n3)
SMILES: O(C(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: PA(12:0/22:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCC)(O)(O)=O
Compound: PA(15:1(9Z)/19:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(O)(O)=O
Compound: PA(14:0/20:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC)(O)(O)=O
Compound: PA(14:1(9Z)/20:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC)(O)(O)=O
Compound: PA(15:0/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(19:0/15:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(19:1(9Z)/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(O)(O)=O
Compound: PA(16:1(9Z)/18:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(O)(O)=O
Compound: PA(17:0/17:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(17:1(9Z)/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(O)(O)=O
Compound: DG(17:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCCC)C[C@@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(17:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CCCC)C[C@@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: PA(22:1(11Z)/12:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(O)(O)=O
Compound: PE(17:1(9Z)/17:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(OCCN)(O)=O
Compound: PE(22:2(13Z,16Z)/12:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: PC(14:0/17:2(9Z,12Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCC)([O-])=O
Compound: PC(13:0/18:2(9Z,12Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCC)([O-])=O
Compound: PC(14:1(9Z)/17:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\CCCC)([O-])=O
Compound: PC(17:1(9Z)/14:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)([O-])=O
Compound: PC(17:2(9Z,12Z)/14:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)([O-])=O
Compound: PC(15:1(9Z)/16:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)([O-])=O
Compound: PC(16:1(9Z)/15:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)([O-])=O
Compound: PE(12:0/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(19:1(9Z)/15:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OCCN)(O)=O
Compound: PE(15:1(9Z)/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(OCCN)(O)=O
Compound: PE(17:2(9Z,12Z)/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(OCCN)(O)=O
Compound: PE(17:0/17:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PC(18:2(9Z,12Z)/13:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)([O-])=O
Compound: Neotussilagine
SMILES: OC1(C(C2N(C1)CCC2)C(OC)=O)C
Compound: 2-Benzylmalic acid
SMILES: OC(CC1=CC=CC=C1)(CC(O)=O)C(O)=O
Compound: 3-Benzylmalic acid
SMILES: OC(C(CC1=CC=CC=C1)C(O)=O)C(O)=O
Compound: 3Z,6Z,9Z-Heneicosatriene
SMILES: C(CCCCC/C=C\C/C=C\C/C=C\CC)CCCCC
Compound: O-Methyl-scyllo-inositol
SMILES: O(C1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)C
Compound: 5-Hydroxymaltol
SMILES: O1C(=C(O)C(=O)C(O)=C1)C
Compound: TG(8:0/8:0/i-12:0)
SMILES: O(C(=O)CCCCCCCCC(C)C)C[C@@H](OC(=O)CCCCCCC)COC(=O)CCCCCCC
Compound: TG(10:0/10:0/8:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCC)C(=O)CCCCCCCCC
Compound: TG(8:0/10:0/10:0)
SMILES: O([C@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCC)C(=O)CCCCCCCCC
Compound: TG(8:0/8:0/12:0)
SMILES: O(C(=O)CCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC)COC(=O)CCCCCCC
Compound: 6-(N-acetyl-D-glucosaminyl-1-phosphono)-D-mannose
SMILES: [C@H]1([C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)NC(C)=O)OP(OC[C@@H]2[C@H]([C@@H]([C@H](O)[C@H](O2)O)O)O)(O)=O
Compound: PI(15:0/17:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)(O)=O
Compound: PI(18:0/14:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O
Compound: PI(17:0/15:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)(O)=O
Compound: PI(20:0/12:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(O)=O
Compound: PI(19:0/13:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(O)=O
Compound: PI(14:0/18:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(O)=O
Compound: PI(13:0/19:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC)(O)=O
Compound: PI(12:0/20:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC)(O)=O
Compound: PS(12:0/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(14:0/20:2(11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(14:1(9Z)/20:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(15:1(9Z)/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(17:0/17:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(17:2(9Z,12Z)/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(19:1(9Z)/15:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(20:1(11Z)/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(20:2(11Z,14Z)/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(22:2(13Z,16Z)/12:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(17:1(9Z)/17:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PG(14:0/18:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: streptidine 6-phosphate
SMILES: NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@H]1O
Compound: PG(18:2(9Z,12Z)/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(18:1(9Z)/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(17:1(9Z)/15:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(17:2(9Z,12Z)/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(20:2(11Z,14Z)/12:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(15:0/17:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(14:1(9Z)/18:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(15:1(9Z)/17:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(12:0/20:2(11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: MG(0:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
SMILES: O(C(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(CO)CO
Compound: MG(22:5(4Z,7Z,10Z,13Z,16Z)/0:0/0:0)
SMILES: O(C[C@@H](O)CO)C(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: 11'-Carboxy-gamma-chromanol
SMILES: O1[C@](CCC[C@H](CCC[C@H](CCC(O)=O)C)C)(CCC=2C1=C(C(=C(O)C2)C)C)C
Compound: 1alpha,25-dihydroxy-24-oxo-23-azavitamin D2 / 1alpha,25-dihydroxy-24-oxo-23-azaergocalciferol
SMILES: O=C(N[C@@H](C(O)(C)C)C)[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C
Compound: 1alpha,25-dihydroxy-24-nor-22-oxavitamin D3 / 1alpha,25-dihydroxy-24-nor-22-oxacholecalciferol
SMILES: O([C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)CC(O)(C)C
Compound: 7b-Hydroxy-3-oxo-5b-cholan-24-oate
SMILES: O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(OC)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(CC(=O)CC4)[H])C)[H])C)[H])[H]
Compound: Tricetinidin
SMILES: [O+]1=C(C2=CC(O)=C(O)C(O)=C2)C=CC=3C1=CC(O)=CC3O
Compound: 4-Acetyl-2-methylpyridine
SMILES: O=C(C1=CC(=NC=C1)C)C
Compound: 2-Acetyl-5-methylpyridine
SMILES: O=C(C1=NC=C(C=C1)C)C
Compound: 5-(2-Furanyl)-3,4-dihydro-2H-pyrrole
SMILES: O1C(C2=NCCC2)=CC=C1
Compound: 2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde
SMILES: O=CC=1N2CCCC2=CC1
Compound: hexano-6-lactone
SMILES: O=C1CCCCCO1
Compound: 2-Acetyl-4-methylpyridine
SMILES: O=C(C1=NC=CC(=C1)C)C
Compound: 2-Acetyl-6-methylpyridine
SMILES: O=C(C=1N=C(C=CC1)C)C
Compound: 7-Carboxy-7-carbaguanine
SMILES: OC(=O)C1C2=C(NC(=NC2=O)N)N=C1
Compound: PC(O-1:0/O-18:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OCCCCCCCCCCCCCCCCCC)COC)([O-])=O
Compound: PC(O-19:0/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COCCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: BL V
SMILES: O1C2=C(C=3C1=CC(O)=C(O)C3)C(OC(=O)C)=C(OC(=O)C)C(=C2O)C4=CC=C(O)C=C4
Compound: 6-(3,4-Dihydroxyphenyl)-6a,12b-dihydro-3,10,11,12-tetrahydroxy-[2]benzopyrano[3,4-c]benzopyran-8(6H)-one
SMILES: O1[C@]2([C@](C3=C(O[C@@H]2C4=CC(O)=C(O)C=C4)C=C(O)C=C3)(C=5C(C1=O)=CC(O)=C(O)C5O)[H])[H]
Compound: Furfuryl propyl disulfide
SMILES: S(SCC=1OC=CC1)CCC
Compound: 2-Methyl-3-(propyldithio)furan
SMILES: S(SC1=C(OC=C1)C)CCC
Compound: Hexyl (R)-3-hydroxybutyrate
SMILES: O(CCCCCC)C(=O)C[C@H](O)C
Compound: 7-hydroxy-decanoic acid
SMILES: OC(CCCCCC(O)=O)CCC
Compound: 6-hydroxy-decanoic acid
SMILES: OC(CCCCC(O)=O)CCCC
Compound: 9S-hydroxy-decanoic acid
SMILES: O[C@H](CCCCCCCC(O)=O)C
Compound: 2S-hydroxy-decanoic acid
SMILES: O[C@@H](CCCCCCCC)C(O)=O
Compound: Chlorthal
SMILES: ClC1=C(C(Cl)=C(Cl)C(=C1Cl)C(O)=O)C(O)=O
Compound: PC(O-1:0/2:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)C)COC)([O-])=O
Compound: PC(0:0/3:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CC)CO)([O-])=O
Compound: PC(3:0/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CC)([O-])=O
Compound: Neosilyhermin B
SMILES: O1C(C(C2=C([C@]3(OC=4C(C(=O)C3)=C(O)C=C(O)C4)[H])C=CC(O)=C12)CO)C5=CC(OC)=C(O)C=C5
Compound: Asebotin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(C(=O)CCC3=CC=C(O)C=C3)=C(O)C=C(OC)C2)CO
Compound: L-allysine
SMILES: [H]C(=O)CCC[C@H](N)C(O)=O
Compound: heptan-3-ol
SMILES: CCCCC(O)CC
Compound: Methyl hexyl ether
SMILES: O(CCCCCC)C
Compound: 4S-Methylhexan-3R-ol
SMILES: O[C@@H]([C@H](CC)C)CC
Compound: 4S-Methylhexan-3S-ol
SMILES: O[C@H]([C@H](CC)C)CC
Compound: 3-Methylhexan-2-ol
SMILES: OC(C(CCC)C)C
Compound: 5-Methylhexan-3-ol
SMILES: OC(CC(C)C)CC
Compound: Heptan-2R-ol
SMILES: O[C@@H](CCCCC)C
Compound: Salsolinol 1-carboxylate
SMILES: OC(=O)[C@]1(NCCC=2C1=CC(O)=C(O)C2)C
Compound: 8-Hydroxypurine
SMILES: O=C1NC=2C(N1)=NC=NC2
Compound: Pramanicin
SMILES: O1[C@@H]([C@H]1/C=C/C(=O)[C@@]2(O)[C@@H](O)[C@@H](NC2=O)CO)CCCCCCCCC
Compound: 8-(Methylthio)octanenitrile
SMILES: S(CCCCCCCC#N)C
Compound: 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole
SMILES: S1C(N=C(C1C)C)C(CC)C
Compound: 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole
SMILES: S1C(N=C(C1C)C)CC(C)C
Compound: 3Z-Decenyl acetate
SMILES: O(CC/C=C\CCCCCC)C(=O)C
Compound: 5Z-Decenyl acetate
SMILES: O(CCCC/C=C\CCCC)C(=O)C
Compound: 4E-Decenyl acetate
SMILES: O(CCC\C=C\CCCCC)C(=O)C
Compound: 5E-Decenyl acetate
SMILES: O(CCCC/C=C/CCCC)C(=O)C
Compound: 7E-Decenyl acetate
SMILES: O(CCCCCC/C=C/CC)C(=O)C
Compound: 2E-Decenyl acetate
SMILES: O(C\C=C\CCCCCCC)C(=O)C
Compound: 7Z-Decenyl acetate
SMILES: O(CCCCCC/C=C\CC)C(=O)C
Compound: 3-mercapto-2-mercaptomethylpropanoic acid
SMILES: OC(=O)C(CS)CS
Compound: (Z)-2-Nonenyl propionate
SMILES: O(C/C=C\CCCCCC)C(=O)CC
Compound: (E)-2-Octenyl butyrate
SMILES: O(C\C=C\CCCCC)C(=O)CCC
Compound: (6R,8S)-2,2,8-Trimethyl-1,7-dioxaspiro[5.5]undecane
SMILES: O1[C@@]2(O[C@H](CCC2)C)CCCC1(C)C
Compound: (2S,4R,6R,8S)-2,4,8-Trimethyl-1,7-dioxaspiro-[5.5]undecane
SMILES: O1[C@@]2(O[C@H](CCC2)C)C[C@@H](C[C@@H]1C)C
Compound: 2,7-Diethyl-1,6-dioxaspiro[4.5]decane
SMILES: O1C2(OC(CCC2)CC)CCC1CC
Compound: 2-Ethyl-8-methyl-1,7-dioxaspiro[5.5]undecane
SMILES: O1C2(OC(CCC2)C)CCCC1CC
Compound: 2-Propyl-1,7-dioxaspiro[5.5]undecane
SMILES: O1C2(OCCCC2)CCCC1CCC
Compound: 11-Dodecanolide
SMILES: O1C(CCCCCCCCCC1=O)C
Compound: 3-Ethylundecan-2,4-dione
SMILES: O=C(CCCCCCC)C(C)C(=O)C
Compound: 7-lauroleic acid
SMILES: OC(=O)CCCCC/C=C/CCCC
Compound: 3-methyleneoxindole
SMILES: C=C1C(=O)Nc2ccccc12
Compound: 6-lauroleic acid
SMILES: OC(=O)CCCC\C=C\CCCCC
Compound: Linderic acid
SMILES: OC(=O)CC/C=C\CCCCCCC
Compound: 6Z-dodecenoic acid
SMILES: OC(=O)CCCC/C=C\CCCCC
Compound: 7Z-dodecenoic acid
SMILES: OC(=O)CCCCC/C=C\CCCC
Compound: 5-methyl-2-undecenoic acid
SMILES: OC(=O)\C=C\CC(CCCCCC)C
Compound: 1-(2,3-Dihydro-6-methyl-1H-pyrrolizin-5-yl)-1,4-pentanedione
SMILES: O=C(C=1N2C(CCC2)=CC1C)CCC(=O)C
Compound: Tanakine
SMILES: OC(C(O)(C)C)CC=1C=2C(NC1)=CC=CC2
Compound: Cyclohexyl 2-aminobenzoate
SMILES: O(C1CCCCC1)C(=O)C=2C(N)=CC=CC2
Compound: cis-3-Hexenyl 2-aminobenzoate
SMILES: O(CC/C=C\CC)C(=O)C=1C(N)=CC=CC1
Compound: 12-HOME(10E)
SMILES: OC(CCCCCC)\C=C\CCCCCCCCC(O)=O
Compound: 9-HOME(12)
SMILES: OC(CCCCCCCC(O)=O)CC/C=C/CCCCC
Compound: 9-HOME(10Z)
SMILES: OC(CCCCCCCC(O)=O)/C=C\CCCCCCC
Compound: 11S-HOME(12E)
SMILES: O[C@@H](CCCCCCCCCC(O)=O)/C=C/CCCCC
Compound: 11R-HOME(12E)
SMILES: O[C@H](CCCCCCCCCC(O)=O)/C=C/CCCCC
Compound: 13S-HOME(11E)
SMILES: O[C@@H](CCCCC)\C=C\CCCCCCCCCC(O)=O
Compound: 13R-HOME(11E)
SMILES: O[C@H](CCCCC)\C=C\CCCCCCCCCC(O)=O
Compound: 12S-HOME(13E)
SMILES: O[C@@H](CCCCCCCCCCC(O)=O)/C=C/CCCC
Compound: 12R-HOME(13E)
SMILES: O[C@H](CCCCCCCCCCC(O)=O)/C=C/CCCC
Compound: 12S-HOME(10E)
SMILES: O[C@@H](CCCCCC)\C=C\CCCCCCCCC(O)=O
Compound: 12R-HOME(10E)
SMILES: O[C@H](CCCCCC)\C=C\CCCCCCCCC(O)=O
Compound: fluoren-9-one
SMILES: O=C1c2ccccc2-c2ccccc12
Compound: 11S-HOME(12Z)
SMILES: O[C@@H](CCCCCCCCCC(O)=O)/C=C\CCCCC
Compound: 11R-HOME(12Z)
SMILES: O[C@H](CCCCCCCCCC(O)=O)/C=C\CCCCC
Compound: 12S-HOME(13Z)
SMILES: O[C@@H](CCCCCCCCCCC(O)=O)/C=C\CCCC
Compound: 12R-HOME(13Z)
SMILES: O[C@H](CCCCCCCCCCC(O)=O)/C=C\CCCC
Compound: 10S-HOME(11Z)
SMILES: O[C@@H](CCCCCCCCC(O)=O)/C=C\CCCCCC
Compound: 10R-HOME(11Z)
SMILES: O[C@H](CCCCCCCCC(O)=O)/C=C\CCCCCC
Compound: 2R-hydroxy-oleic acid
SMILES: O[C@H](CCCCCC/C=C\CCCCCCCC)C(O)=O
Compound: 2-methyl-4-oxo-heptadecanoic acid
SMILES: O=C(CCCCCCCCCCCCC)CC(C)C(O)=O
Compound: 16-methyl-10-oxo-heptadecanoic acid
SMILES: O=C(CCCCCC(C)C)CCCCCCCCC(O)=O
Compound: 15-oxo-octadecanoic acid
SMILES: O=C(CCCCCCCCCCCCCC(O)=O)CCC
Compound: 14-oxo-octadecanoic acid
SMILES: O=C(CCCCCCCCCCCCC(O)=O)CCCC
Compound: 13-oxo-octadecanoic acid
SMILES: O=C(CCCCCCCCCCCC(O)=O)CCCCC
Compound: 12-oxo-octadecanoic acid
SMILES: O=C(CCCCCCCCCCC(O)=O)CCCCCC
Compound: 8-oxo-octadecanoic acid
SMILES: O=C(CCCCCCCCCC)CCCCCCC(O)=O
Compound: 16-oxo-octadecanoic acid
SMILES: O=C(CCCCCCCCCCCCCCC(O)=O)CC
Compound: 6-keto stearic acid
SMILES: O=C(CCCCCCCCCCCC)CCCCC(O)=O
Compound: 4-keto stearic acid
SMILES: O=C(CCCCCCCCCCCCCC)CCC(O)=O
Compound: 10-HOME(8)
SMILES: OC(CCCCCCCC)/C=C/CCCCCCC(O)=O
Compound: 9R-HOME(12Z)
SMILES: O[C@H](CCCCCCCC(O)=O)CC/C=C\CCCCC
Compound: 9-HOME(10E)
SMILES: OC(CCCCCCCC(O)=O)/C=C/CCCCCCC
Compound: D-glucitol
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Compound: 8R-HOME(9Z)
SMILES: O[C@H](CCCCCCC(O)=O)/C=C\CCCCCCCC
Compound: 8-HOME(9)
SMILES: OC(CCCCCCC(O)=O)/C=C/CCCCCCCC
Compound: 5-HOME(2)
SMILES: OC(CCCCCCCCCCCCC)C/C=C/C(O)=O
Compound: 10R-HOME(8E)
SMILES: O[C@H](CCCCCCCC)/C=C/CCCCCCC(O)=O
Compound: 12S-HOME(9Z)
SMILES: O[C@@H](CCCCCC)C/C=C\CCCCCCCC(O)=O
Compound: 12S-HOME(9E)
SMILES: O[C@@H](CCCCCC)C/C=C/CCCCCCCC(O)=O
Compound: 11-HOME(9)
SMILES: OC(CCCCCCC)/C=C/CCCCCCCC(O)=O
Compound: 8Z-decen-4,6-diynoic acid
SMILES: OC(CCCCCCC/C=C\CCCCCC)CC(O)=O
Compound: 4-(Ethoxymethyl)phenol
SMILES: O(CC1=CC=C(O)C=C1)CC
Compound: 2-Methylpropyl 2-aminobenzoate
SMILES: O(CC(C)C)C(=O)C=1C(N)=CC=CC1
Compound: alpha-D-glucose
SMILES: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 1-(2-Furanyl)-1-pentanone
SMILES: O1C(C(=O)CCCC)=CC=C1
Compound: 2,6,6-Trimethyl-2-cyclohexene-1,4-dione
SMILES: O=C1C(CC(=O)C=C1C)(C)C
Compound: 4-Ethyl-2-methoxyphenol
SMILES: O(C=1C=C(CC)C=CC1O)C
Compound: 2-(Ethoxymethyl)phenol
SMILES: O(CC=1C(O)=CC=CC1)CC
Compound: (R)-1,2-dimethyl-5,6-dihydroxy-tetrahydroisoquinoline
SMILES: OC=1C2=C([C@H](N(CC2)C)C)C=CC1O
Compound: 3-(5-Methyl-2-furanyl)butanal
SMILES: O1C(C(CC=O)C)=CC=C1C
Compound: 2-Propenyl 2,4-hexadienoate
SMILES: O(CC=C)C(=O)/C=C/C=C/C
Compound: (Dimethoxymethyl)benzene
SMILES: O(C(OC)C1=CC=CC=C1)C
Compound: 3-(4-Hydroxyphenyl)-1-propanol
SMILES: OCCCC1=CC=C(O)C=C1
Compound: 1-(2-Furanyl)-1-butanone
SMILES: O1C(C(=O)CCC)=CC=C1
Compound: hydrogenobyrinic acid
SMILES: [H][C@]12N=C(\C(C)=C3/N=C(/C=C4\N=C(\C(C)=C5/N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O
Compound: 4-Ethyl-1,2-benzenediol
SMILES: OC=1C=C(CC)C=CC1O
Compound: 1,4-Dimethoxybenzene
SMILES: O(C1=CC=C(OC)C=C1)C
Compound: 4-Ethoxyphenol
SMILES: O(C1=CC=C(O)C=C1)CC
Compound: 2,6-Dimethyl-1,4-benzenediol
SMILES: OC1=C(C=C(O)C=C1C)C
Compound: 2-Acetyl-3,5-dimethylfuran
SMILES: O1C(=C(C=C1C)C)C(=O)C
Compound: 1-(2-Furyl)butan-3-one
SMILES: O1C(CCC(=O)C)=CC=C1
Compound: N,N,N-Trimethylethenaminium
SMILES: [N+](C)(C)(C)C=C
Compound: 3-Formyl-6-hydroxyindole
SMILES: OC1=CC=2NC=C(C2C=C1)C=O
Compound: p-Hydroxyl-ethotoin
SMILES: O=C1N(C(=O)NC1C2=CC=C(O)C=C2)CC
Compound: 3'-Deaminofusarochromanone
SMILES: O1C(CC(=O)C2=C1C=CC(=C2N)C(=O)CCCO)(C)C
Compound: N(1)-acetylspermidine
SMILES: CC(=O)NCCCNCCCCN
Compound: Quercetin 3,3'-dimethyl ether 4'-isovalerate
SMILES: O1C(C2=CC(OC)=C(OC(=O)CC(C)C)C=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O
Compound: Quercetin 3,3'-dimethyl ether 4'-(2-methylbutyrate)
SMILES: O1C(C2=CC(OC)=C(OC(=O)C(CC)C)C=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O
Compound: Volubinol
SMILES: O1C2C(O)(C(=O)C3=C1C=4CC(OC4C=C3)C(CO)C)C=5C(OC2)=CC(O)=C(OC)C5
Compound: 3,5,8,4'-Tetrahydroxy-7,3'-dimethoxy-6-(3-methylbut-2''-enyl)flavone
SMILES: O1C2=C(C(O)=C(C(OC)=C2O)CC=C(C)C)C(=O)C(O)=C1C3=CC(OC)=C(O)C=C3
Compound: 3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-one
SMILES: O1C2=C(C(O)=CC(OCC=C(C)C)=C2OC)C(=O)C(O)=C1C3=CC(OC)=C(O)C=C3
Compound: Kanzonol S
SMILES: O1[C@@H](CC(=O)C=2C1=C(C/C=C(/COC(=O)C)\C)C(O)=CC2O)C3=CC(O)=C(O)C=C3
Compound: Aciculatin
SMILES: O1[C@@](C[C@H](O)[C@H](O)[C@H]1C)(C=2C=3OC(=CC(=O)C3C(O)=CC2OC)C4=CC=C(O)C=C4)[H]
Compound: 6,4'-Dihydroxy-7-methylaurone 6-rhamnoside
SMILES: O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3OC(C(=O)C3C=C2)=CC4=CC=C(O)C=C4)C)C
Compound: MG(0:0/22:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)C(CO)CO
Compound: MG(22:0/0:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)C[C@@H](O)CO
Compound: 1-amino-1-deoxy-scyllo-inositol 4-phosphate
SMILES: N[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O
Compound: methyl 9,12-dihydroxy-13-oxo-10-octadecenoate
SMILES: OC(CCCCCCCC(OC)=O)/C=C/C(O)C(=O)CCCCC
Compound: methyl 10,13-dihydroxy-9-oxo-11-octadecenoate
SMILES: OC(CCCCC)/C=C/C(O)C(=O)CCCCCCCC(OC)=O
Compound: N-(gamma-Glutamyl)ethanolamine
SMILES: O=C(NCCO)CCC(N)C(O)=O
Compound: 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid
SMILES: OC(C(=O)NCC[C@H](N)C(O)=O)C
Compound: 10-hydroxy-2E,8E-Decadiene-4,6-diynoic acid
SMILES: OC/C=C/C#CC#C\C=C\C(O)=O
Compound: Isopropylparaben
SMILES: O(C(C)C)C(=O)C1=CC=C(O)C=C1
Compound: 10-hydroxy-2Z,8Z-Decadiene-4,6-diynoic acid
SMILES: OC/C=C\C#CC#C/C=C\C(O)=O
Compound: N-(14-Methylhexadecanoyl)pyrrolidine
SMILES: O=C(N1CCCC1)CCCCCCCCCCCCC(CC)C
Compound: Nonadecanal
SMILES: O=CCCCCCCCCCCCCCCCCCC
Compound: 6-Methyloctadecan-2-one
SMILES: O=C(CCCC(CCCCCCCCCCCC)C)C
Compound: N(omega),N(omega)-dimethyl-L-arginine
SMILES: CN(C)C(=N)NCCC[C@H](N)C(O)=O
Compound: 14-Methyloctadecan-2-one
SMILES: O=C(CCCCCCCCCCCC(CCCC)C)C
Compound: 3-Ethylheptadecan-2-one
SMILES: O=C(C(CCCCCCCCCCCCCC)CC)C
Compound: 2-methyl-7R,8S-Epoxy-octadecane
SMILES: O1[C@H]([C@H]1CCCCC(C)C)CCCCCCCCCC
Compound: 2-methyl-7S,8R-Epoxy-octadecane
SMILES: O1[C@@H]([C@@H]1CCCCC(C)C)CCCCCCCCCC
Compound: 14S-Methyloctadecan-2-one
SMILES: O=C(CCCCCCCCCCC[C@H](CCCC)C)C
Compound: 6S-Methyloctadecan-2-one
SMILES: O=C(CCC[C@H](CCCCCCCCCCCC)C)C
Compound: cis-9,10-Epoxynonadecane
SMILES: O1C(C1CCCCCCCC)CCCCCCCCC
Compound: trans-9,10-Epoxynonadecane
SMILES: O1[C@H]([C@@H]1CCCCCCCC)CCCCCCCCC
Compound: N-Mononitrosopiperazine
SMILES: O=NN1CCNCC1
Compound: Dimethylhexa-1,4-diene
SMILES: C(C=C(C)C)(C)C=C
Compound: 3-Hydroxyhexanal
SMILES: OC(CCC)CC=O
Compound: 2-hydroxy caproaldehyde
SMILES: OC(CCCC)C=O
Compound: 4-hydroxy caproaldehyde
SMILES: OC(CCC=O)CC
Compound: 5-hydroxy caproaldehyde
SMILES: OC(CCCC=O)C
Compound: 6-hydroxy caproaldehyde
SMILES: OCCCCCC=O
Compound: 3R-Hydroxyhexan-2-one
SMILES: O[C@H](CCC)C(=O)C
Compound: 3S-Hydroxyhexan-2-one
SMILES: O[C@@H](CCC)C(=O)C
Compound: 2-Hydroxyhexan-3-one
SMILES: OC(C(=O)CCC)C
Compound: 5-Imino-2-methyl-1-cyclopenten-1-ol
SMILES: OC1=C(CCC1=N)C
Compound: Trimethyloxazole
SMILES: O1C(=C(N=C1C)C)C
Compound: N-hydroxy-2-acetamidofluorene
SMILES: CC(=O)N(O)c1ccc-2c(Cc3ccccc-23)c1
Compound: N-Acetyl-2,3-dihydro-1H-pyrrole
SMILES: O=C(N1CCC=C1)C
Compound: 5-Ethyl-4-methyloxazole
SMILES: O1C(CC)=C(N=C1)C
Compound: 5-Ethyl-2-methyloxazole
SMILES: O1C(CC)=CN=C1C
Compound: 2-Ethyl-5-methyloxazole
SMILES: O1C(=NC=C1C)CC
Compound: 2-Ethyl-4-methyloxazole
SMILES: O1C(=NC(=C1)C)CC
Compound: 4-Ethyl-2-methyloxazole
SMILES: O1C(=NC(CC)=C1)C
Compound: 4-hydroxy-undecanoic acid
SMILES: OC(CCCCCCC)CCC(O)=O
Compound: 3S-hydroxy-undecanoic acid
SMILES: O[C@@H](CCCCCCCC)CC(O)=O
Compound: 3-O-alpha-L-rhamnopyranosyl-3-hydroxydecanoic acid
SMILES: O1C(OC(CCCCCCC)CC(O)=O)[C@@H](O)C(O)[C@@H](O)C1C
Compound: 2'-Hydroxyflavone
SMILES: O1C(C=2C(O)=CC=CC2)=CC(=O)C=3C1=CC=CC3
Compound: Millinol B
SMILES: O1CC(CC=2C1=CC(O)=C(C(C)(C)C=C)C2)C3=C(OC)C=C(O)C=C3
Compound: 4'-O-Methylpreglabridin
SMILES: O1CC(CC2=C1C(CC=C(C)C)=C(O)C=C2)C3=C(O)C=C(OC)C=C3
Compound: 2',6'-Dihydroxy-4'-methoxy-3'-prenyldihydrochalcone
SMILES: O(C1=C(C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1)CC=C(C)C)C
Compound: 2'-Hydroxy-6'-methoxy-4'-prenyloxydihydrochalcone
SMILES: O(C=1C=C(OC)C(C(=O)CCC2=CC=CC=C2)=C(O)C1)CC=C(C)C
Compound: 3alpha,7alpha,11alpha-Trihydroxy-12-oxo-5beta-cholan-24-oic Acid
SMILES: O[C@H]1[C@@]2([C@@]([C@@]3([C@](C1)(C[C@H](O)CC3)[H])C)([C@H](O)C(=O)[C@]4([C@]2(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])[H]
Compound: 3-oxo-Tetradecanal
SMILES: O=C(CCCCCCCCCCC)CC=O
Compound: 12-Methyl-13-tridecanolide
SMILES: O1CC(CCCCCCCCCCC1=O)C
Compound: 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene
SMILES: O(C(OCC)\C=C(\CCC=C(C)C)/C)CC
Compound: 13-tetradecanolide
SMILES: O1C(CCCCCCCCCCCC1=O)C
Compound: Acetaldehyde di-cis-3-hexenyl acetal
SMILES: O(C(OCC/C=C\CC)C)CC/C=C\CC
Compound: calcidiol
SMILES: [H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)(C)O
Compound: Methyl 3-methyl-2Z-dodecenoate
SMILES: O(C(=O)/C=C(\CCCCCCCCC)/C)C
Compound: (E)-2-Octenyl hexanoate
SMILES: O(C(=O)CCCCC)C\C=C\CCCCC
Compound: decyl 2E-butenoate
SMILES: O(CCCCCCCCCC)C(=O)/C=C/C
Compound: 9Z-Dodecenyl acetate
SMILES: O(CCCCCCCC/C=C\CC)C(=O)C
Compound: 3Z-Dodecenyl acetate
SMILES: O(CC/C=C\CCCCCCCC)C(=O)C
Compound: 5Z-Dodecenyl acetate
SMILES: O(CCCC/C=C\CCCCCC)C(=O)C
Compound: 7Z-Dodecenyl acetate
SMILES: O(CCCCCC/C=C\CCCC)C(=O)C
Compound: 8Z-Dodecenyl acetate
SMILES: O(CCCCCCC/C=C\CCC)C(=O)C
Compound: 10Z-Dodecenyl acetate
SMILES: O(CCCCCCCCC/C=C\C)C(=O)C
Compound: 9E-Dodecenyl acetate
SMILES: O(CCCCCCCC/C=C/CC)C(=O)C
Compound: pregnan-21-al
SMILES: [H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])CC=O
Compound: 4E-Dodecenyl acetate
SMILES: O(CCC\C=C\CCCCCCC)C(=O)C
Compound: 5E-Dodecenyl acetate
SMILES: O(CCCC\C=C\CCCCCC)C(=O)C
Compound: 7E-Dodecenyl acetate
SMILES: O(CCCCCC/C=C/CCCC)C(=O)C
Compound: 8E-Dodecenyl acetate
SMILES: O(CCCCCCC/C=C/CCC)C(=O)C
Compound: 10E-Dodecenyl acetate
SMILES: O(CCCCCCCCC/C=C/C)C(=O)C
Compound: 3E-Dodecenyl acetate
SMILES: O(CC\C=C\CCCCCCCC)C(=O)C
Compound: 11-Dodecenyl acetate
SMILES: O(CCCCCCCCCCC=C)C(=O)C
Compound: gamma-tetradecalactone
SMILES: O1C(CCCCCCCCCC)CCC1=O
Compound: 8Z-tetradecenoic acid
SMILES: OC(=O)CCCCCC/C=C\CCCCC
Compound: 3E-tetradecenoic acid
SMILES: OC(=O)C\C=C\CCCCCCCCCC
Compound: 2,4-dimethyl-2E-dodecenoic acid
SMILES: OC(=O)\C(=C\C(CCCCCCCC)C)\C
Compound: Tephrodin
SMILES: O1[C@@]2([C@](OC(=O)C)(C(=O)C1(C)C)C=3C(OC2)=CC(OC)=C4C3OC(=CC4=O)C5=CC=CC=C5)[H]
Compound: iodovulone I
SMILES: IC1=C[C@](O)(C/C=C\CCCCC)/C(/C1=O)=C\C=C/CCCC(OC)=O
Compound: 5,6,7,2',3',4',5'-Heptamethoxyflavanone
SMILES: O1C(CC(=O)C=2C1=CC(OC)=C(OC)C2OC)C=3C(OC)=C(OC)C(OC)=C(OC)C3
Compound: 5,6,7,8,3',4',5'-Heptamethoxyflavanone
SMILES: O1C(CC(=O)C2=C1C(OC)=C(OC)C(OC)=C2OC)C3=CC(OC)=C(OC)C(OC)=C3
Compound: beta-Hydroxy-2,3,4,5,2',4',5'-heptamethoxychalcone
SMILES: O(C=1C(C(=O)CC(=O)C=2C(OC)=CC(OC)=C(OC)C2)=CC(OC)=C(OC)C1OC)C
Compound: 4'-O-Methyldavidioside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(C(=O)CCC3=CC=C(O)C=C3)C=CC(OC)=C2)CO
Compound: 6'-Hydroxy-2,3,4,5,2',3',4'-heptamethoxychalcone
SMILES: O(C=1C(=CC(OC)=C(OC)C1OC)/C=C/C(=O)C2=C(OC)C(OC)=C(OC)C=C2O)C
Compound: Neoraufuracin
SMILES: O(C1C(O)C(O)C(OC1OC)CO)[C@@H]2[C@H](OC3=C2C=CC(O)=C3)CC4=CC=C(O)C=C4
Compound: Hexadecan-2-one
SMILES: O=C(CCCCCCCCCCCCCC)C
Compound: 7-Hexadecen-1-ol
SMILES: OCCCCCC\C=C\CCCCCCCC
Compound: 11E-Hexadecen-1-ol
SMILES: OCCCCCCCCCC/C=C/CCCC
Compound: 11Z-hexadecen-1-ol
SMILES: OCCCCCCCCCC/C=C\CCCC
Compound: 7Z-hexadecen-1-ol
SMILES: OCCCCCC/C=C\CCCCCCCC
Compound: 3-Methylpentadecan-2-one
SMILES: O=C(C(CCCCCCCCCCCC)C)C
Compound: Hexadecan-3-one
SMILES: O=C(CCCCCCCCCCCCC)CC
Compound: N6-Acetyl-5S-hydroxy-L-lysine
SMILES: OC(CCC(N)C(O)=O)CNC(=O)C
Compound: 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide
SMILES: OC1C(N(CC1O)CCC(=O)N)CO
Compound: 6Z-Octene-2,4-diynoic acid
SMILES: OC(=O)C#CC#C/C=C\C
Compound: trans-S-(1-Propenyl)-L-cysteine
SMILES: S(CC(N)C(O)=O)/C=C\C
Compound: L-rhamnono-1,4-lactone
SMILES: [H][C@]1(OC(=O)[C@H](O)[C@@H]1O)[C@H](C)O
Compound: Entadamide A
SMILES: S(\C=C\C(=O)NCCO)C
Compound: 2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one
SMILES: O1C2=C(NC(=O)C1O)C=CC(OC)=C2
Compound: 2-Hydroxy-6,7-dimethoxybenzoxazole
SMILES: O1C2=C(NC1=O)C=CC(OC)=C2OC
Compound: Heptyl butyrate
SMILES: O(CCCCCCC)C(=O)CCC
Compound: 9-methyl-decanoic acid
SMILES: OC(=O)CCCCCCCC(C)C
Compound: Isobutyl enanthate
SMILES: O(CC(C)C)C(=O)CCCCCC
Compound: Octyl propanoate
SMILES: O(CCCCCCCC)C(=O)CC
Compound: 8-methyl-decanoic acid
SMILES: OC(=O)CCCCCCC(CC)C
Compound: formyl decanoate
SMILES: O(C(=O)CCCCCCCCC)C=O
Compound: Heptyl 2-methylpropanoate
SMILES: O(CCCCCCC)C(=O)C(C)C
Compound: 5alpha-ergosta-7,22-diene-3beta,5-diol
SMILES: [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C
Compound: Hexyl 3-methylbutanoate
SMILES: O(CCCCCC)C(=O)CC(C)C
Compound: 2-Hexyl-4,5-dimethyl-1,3-dioxolane
SMILES: O1C(OC(C1C)C)CCCCCC
Compound: 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene
SMILES: O(C(OC)C(CC=C(C)C)(C)C)C
Compound: valeryl hexanoate
SMILES: O(CCCCC)C(=O)CCCCC
Compound: 4,6-Dimethylnonanoic acid
SMILES: OC(=O)CCC(CC(CCC)C)C
Compound: Butyl heptanoate
SMILES: O(C(=O)CCCCCC)CCCC
Compound: Octanal propyleneglycol acetal
SMILES: O1C(OCC1C)CCCCCCC
Compound: 2-methyl-decanoic acid
SMILES: OC(=O)C(CCCCCCCC)C
Compound: 4-Methyloctyl acetate
SMILES: O(CCCC(CCCC)C)C(=O)C
Compound: Isopropyl octanoate
SMILES: O(C(=O)CCCCCCC)C(C)C
Compound: puromycin
SMILES: COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1
Compound: 3,7-Dimethyl-6-octenyl formate
SMILES: O(CCC(CCCC(C)C)C)C=O
Compound: ethyl 4-methyl-octanoate
SMILES: O(C(=O)CCC(CCCC)C)CC
Compound: decyl formate
SMILES: O(CCCCCCCCCC)C=O
Compound: 2-Hydroxyundecan-6-one
SMILES: OC(CCCC(=O)CCCCC)C
Compound: 3,3-dimethyl-nonanoic acid
SMILES: OC(=O)CC(CCCCCC)(C)C
Compound: 6-methyl-decanoic acid
SMILES: OC(=O)CCCCC(CCCC)C
Compound: 5-methyl-decanoic acid
SMILES: OC(=O)CCCC(CCCCC)C
Compound: 7-methyl-decanoic acid
SMILES: OC(=O)CCCCCC(CCC)C
Compound: 4-methyl-decanoic acid
SMILES: OC(=O)CCC(CCCCCC)C
Compound: 3-methyl-decanoic acid
SMILES: OC(=O)CC(CCCCCCC)C
Compound: (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid
SMILES: C(/C(=C/C(C(=O)O)=O)/C(=O)O)C(O)=O
Compound: 5R-methyl-decanoic acid
SMILES: OC(=O)CCC[C@@H](CCCCC)C
Compound: 9:0(8Me,8Me)
SMILES: OC(=O)CCCCCCC(C)(C)C
Compound: n-valeryl acetic acid
SMILES: O=C(CCCC)CC(O)=O
Compound: 5-aceto valeric acid
SMILES: O=C(CCCCC(O)=O)C
Compound: 4-propionyl butyric acid
SMILES: O=C(CCCC(O)=O)CC
Compound: 2-Keto-n-heptylic acid
SMILES: O=C(CCCCC)C(O)=O
Compound: Methoxybrassitin
SMILES: S(C(=O)NCC=1C=2C(N(OC)C1)=CC=CC2)C
Compound: 3-Hydroxy-3-methylbutan-2-one
SMILES: OC(C)(C)C(=O)C
Compound: 2-hydroxy-pentan-3-one
SMILES: OC(C(=O)CC)C
Compound: Calomelanol D-1
SMILES: O1C2=C(C(CC1=O)C3=CC=CC=C3)C(O)=CC(O)=C2C(=O)CCC4=CC=CC=C4
Compound: diisopropyl fluorophosphate
SMILES: CC(C)OP(F)(=O)OC(C)C
Compound: 6Z-Heneicosen-11-ol
SMILES: OC(CCCCCCCCCC)CCC/C=C\CCCCC
Compound: Heneicosan-2-one
SMILES: O=C(CCCCCCCCCCCCCCCCCCC)C
Compound: cis-(7R,8S)-Epoxy-2-methyleicosane
SMILES: O1[C@H]([C@H]1CCCCC(C)C)CCCCCCCCCCCC
Compound: cis-(7S,8R)-Epoxy-2-methyleicosane
SMILES: O1[C@@H]([C@@H]1CCCCC(C)C)CCCCCCCCCCCC
Compound: 6Z-Nonadecen-9-yne
SMILES: C(CCCCC#CC/C=C\CCCCC)CCCC
Compound: 4E,6Z,9Z-Nonadecatriene
SMILES: C(CCCC/C=C\C/C=C\C=C\CCC)CCCC
Compound: 1,3E,6Z,9Z-Nonadecatetraene
SMILES: C(CCCC/C=C\C/C=C\C/C=C/CC)CCCC
Compound: 3Z,6Z,9Z-Nonadecatriene
SMILES: C(CCCC/C=C\C/C=C\C/C=C\CC)CCCC
Compound: 6Z,9Z,12Z-Nonadecatriene
SMILES: C(CC/C=C\C/C=C\C/C=C\CCCCC)CCC
Compound: Edulitine
SMILES: O(C=1C2=C(NC(=O)C1)C(OC)=CC=C2)C
Compound: D-allose 6-phosphate
SMILES: [H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
Compound: Methyl 1-methoxy-1H-indole-3-carboxylate
SMILES: O(N1C=2C(C(=C1)C(OC)=O)=CC=CC2)C
Compound: Reduced 2,6-Dichlorophenolindophenol
SMILES: ClC1=CC(NC2=CC=C(O)C=C2)=CC(Cl)=C1O
Compound: 5-(2-Hydroxyethyl)-4-methylthiazole acetate
SMILES: S1C(CCOC(=O)C)=C(N=C1)C
Compound: 5-Ethyl-2-methylpyridine
SMILES: N=1C=C(CC)C=CC1C
Compound: 2-Ethyl-5-methylpyridine
SMILES: N1=C(CC)C=CC(=C1)C
Compound: 2-Propylpyridine
SMILES: N=1C(CCC)=CC=CC1
Compound: 3,5-Dimethyl-2-vinylpyrazine
SMILES: N1=C(C(=NC=C1C)C=C)C
Compound: 2-Methyl-5-(2-propenyl)pyrazine
SMILES: N1=C(CC=C)C=NC(=C1)C
Compound: 2-Methyl-3-(2-propenyl)pyrazine
SMILES: N1=C(CC=C)C(=NC=C1)C
Compound: 2-Methyl-3-(1-propenyl)pyrazine
SMILES: N1=C(C(=NC=C1)C)/C=C/C
Compound: (S)-2-O-sulfolactic acid
SMILES: C[C@H](OS(O)(=O)=O)C(O)=O
Compound: 2-Methyl-6-(2-propenyl)pyrazine
SMILES: N1=C(CC=C)C=NC=C1C
Compound: 2-Methyl-5-(1-propenyl)pyrazine
SMILES: N1=C(C=NC(=C1)C)/C=C/C
Compound: 2-Methyl-6-(1-propenyl)pyrazine
SMILES: N1=C(/C=C/C)C=NC=C1C
Compound: 5,6,7,8-Tetrahydroquinoxaline
SMILES: N1=C2CCCCC2=NC=C1
Compound: 6,7-Dihydro-5-methyl-5H-cyclopenta[b]pyrazine
SMILES: N1=C2C(CCC2=NC=C1)C
Compound: 6,7-Dihydro-2-methyl-5H-cyclopenta[b]pyrazine
SMILES: N1=C2CCCC2=NC=C1C
Compound: Aspartyl-Arginine
SMILES: OC(=O)C(NC(=O)C(N)CC(O)=O)CCCN=C(N)N
Compound: Arginyl-Aspartate
SMILES: O=C(NC(CC(O)=O)C(O)=O)C(N)CCCN=C(N)N
Compound: (Methylthio)acetone
SMILES: S(CC(=O)C)C
Compound: 4-Mercapto-2-butanone
SMILES: SCCC(=O)C
Compound: S-Ethyl thioacetate
SMILES: S(CC)C(=O)C
Compound: S-Methyl propanethioate
SMILES: S(C(=O)CC)C
Compound: Polypropylene glycol (m w 1,200-3,000)
SMILES: O(C(CO)C)CC(O)C
Compound: 1,2,6-Hexanetriol
SMILES: OC(CCCCO)CO
Compound: delta-hydroxy enanthoic acid
SMILES: OC(CCCC(O)=O)CC
Compound: Gamma-glutamyl-Serine
SMILES: O=C(N[C@@H](CO)C(O)=O)CC[C@H](N)C(O)=O
Compound: Asparaginyl-Threonine
SMILES: OC(C(NC(=O)C(N)CC(=O)N)C(O)=O)C
Compound: Serinyl-Gamma-glutamate
SMILES: O=C(NC(=O)C(N)CO)CCC(N)C(O)=O
Compound: Quindoxin
SMILES: O=[N+]1C=2C(N([O-])C=C1)=CC=CC2
Compound: Methyl 2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid
SMILES: OC1(C2=C(NC1=O)C=CC(O)=C2)CC(OC)=O
Compound: N-cyclohexylformamide
SMILES: [H]C(=O)NC1CCCCC1
Compound: 3-(1-Pyrrolidinyl)-2-pentanone
SMILES: O=C(C(N1CCCC1)CC)C
Compound: 2-(1-Pyrrolidinyl)-3-pentanone
SMILES: O=C(C(N1CCCC1)C)CC
Compound: Coumestrol 3-O-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC(=O)C4=C(OC5=C4C=CC(O)=C5)C3C=C2)CO
Compound: Chrysin 7-glucuronide
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=CC=C4)C(O)=O
Compound: Derhamnosylmaysin
SMILES: O1[C@@](C(O)[C@@H](O)C(=O)C1C)(C2=C(O)C3=C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)C=C2O)[H]
Compound: 3,5,8,3'-Tetramethoxy-6,7:4',5'-bis(methylenedioxy)flavone
SMILES: O1C2=C(C(OC)=C3OCOC3=C2OC)C(=O)C(OC)=C1C4=CC=5OCOC5C(OC)=C4
Compound: Ethyl methyl-p-tolylglycidate
SMILES: O1C(C1C(OCC)=O)(C2=CC=C(C=C2)C)C
Compound: Isomurrayazoline
SMILES: O1C2(CC3C(C(N4C=5C3=C1C=CC5C6=C4C=CC(=C6)C)(C)C)CC2)C
Compound: Currayanine
SMILES: O1C2(CC(C(CC2)C(C)=C)C3=C1C(=CC4=C3NC=5C4=CC=CC5)C)C
Compound: (+)-Mahanimbicine
SMILES: O1C(CCC=C(C)C)(C=CC=2C=3NC4=C(C3C=CC12)C=C(C=C4)C)C
Compound: Bicyclomahanimbine
SMILES: O1C2(C3C(C(C3C4=C1C(=CC5=C4NC=6C5=CC=CC6)C)(C)C)CC2)C
Compound: Currayangine
SMILES: O1C2(CC3C(C(N4C=5C3=C1C(=CC5C=6C4=CC=CC6)C)(C)C)CC2)C
Compound: Bicyclomahanimbicine
SMILES: O1C2(C3C(C(C3C4=C1C=CC5=C4NC6=C5C=C(C=C6)C)(C)C)CC2)C
Compound: 4Z-heptenoic acid
SMILES: OC(=O)CC/C=C\CC
Compound: Pimelic dialdehyde
SMILES: O=CCCCCCC=O
Compound: cis-2-Methyl-5-hexanolide
SMILES: O1[C@H](CC[C@H](C1=O)C)C
Compound: Heptan-2,5-dione
SMILES: O=C(CCC(=O)C)CC
Compound: 3-Methyl-2Z-hexenoic acid
SMILES: OC(=O)/C=C(\CCC)/C
Compound: beta-heptenoic acid
SMILES: OC(=O)C\C=C\CCC
Compound: delta-heptenoic acid
SMILES: OC(=O)CCC/C=C/C
Compound: 3-dehydroquinic acid
SMILES: O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O
Compound: 2-methyl-2E-hexenoic acid
SMILES: OC(=O)\C(=C\CCC)\C
Compound: 2-methyl-2Z-hexenoic acid
SMILES: OC(=O)/C(=C\CCC)/C
Compound: 2-butyl acrylic acid
SMILES: OC(=O)C(CCCC)=C
Compound: 5-methyl-5-hexenoic acid
SMILES: OC(=O)CCCC(C)=C
Compound: 4,4-dimethyl-2E-pentenoic acid
SMILES: OC(=O)\C=C\C(C)(C)C
Compound: 2,2-dimethyl-4-pentenoic acid
SMILES: OC(=O)C(CC=C)(C)C
Compound: 4,4-dimethyl-2Z-pentenoic acid
SMILES: OC(=O)/C=C\C(C)(C)C
Compound: 2-isopropyl trans-crotonic acid
SMILES: OC(=O)\C(\C(C)C)=C\C
Compound: Spermic acid 2
SMILES: OC(=O)CCNCCCCNCCC(O)=O
Compound: (Z)-8-Tetradecenal
SMILES: O=CCCCCCC/C=C\CCCCC
Compound: (+)-taxifolin
SMILES: O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1
Compound: 9-tetradecenal
SMILES: O=CCCCCCCC/C=C/CCCC
Compound: 5-Tetradecenal
SMILES: O=CCCC\C=C\CCCCCCCC
Compound: 11Z-Tetradecenal
SMILES: O=CCCCCCCCCC/C=C\CC
Compound: 5Z-Tetradecenal
SMILES: O=CCCC/C=C\CCCCCCCC
Compound: 7Z-Tetradecenal
SMILES: O=CCCCCC/C=C\CCCCCC
Compound: 9Z-Tetradecenal
SMILES: O=CCCCCCCC/C=C\CCCC
Compound: 7-tetradecenal
SMILES: O=CCCCCC\C=C\CCCCCC
Compound: 9Z,12E-Tetradecadien-1-ol
SMILES: OCCCCCCCC/C=C\C/C=C/C
Compound: 10Z,12Z-Tetradecadien-1-ol
SMILES: OCCCCCCCCC/C=C\C=C/C
Compound: 8Z,10E-Tetradecadien-1-ol
SMILES: OCCCCCCC\C=C/C=C/CCC
Compound: 9Z,11E-Tetradecadien-1-ol
SMILES: OCCCCCCCC\C=C/C=C/CC
Compound: 9Z,12Z-Tetradecadien-1-ol
SMILES: OCCCCCCCC/C=C\C/C=C\C
Compound: 9Z,11Z-Tetradecadien-1-ol
SMILES: OCCCCCCCC\C=C/C=C\CC
Compound: 11E,13-Tetradecadien-1-ol
SMILES: OCCCCCCCCCC/C=C/C=C
Compound: 10E,12E-Tetradecadien-1-ol
SMILES: OCCCCCCCCC/C=C/C=C/C
Compound: 8E,10E-Tetradecadien-1-ol
SMILES: OCCCCCCC/C=C/C=C/CCC
Compound: 3-methyl-6-(1-methyl-ethyl)-3,9-decadien-1-ol
SMILES: OCC\C(=C\CC(C(C)C)CCC=C)\C
Compound: 9S-(2-cyclopentenyl)-1-nonanol
SMILES: OCCCCCCCCC[C@H]1CCC=C1
Compound: 9R-(2-cyclopentenyl)-1-nonanol
SMILES: OCCCCCCCCC[C@@H]1CCC=C1
Compound: 7-Ethyl-4E-dodecen-6-one
SMILES: O=C(C(CCCCC)CC)/C=C/CCC
Compound: 7E-Tetradecen-2-one
SMILES: O=C(CCCC\C=C\CCCCCC)C
Compound: 7Z-Tetradecen-2-one
SMILES: O=C(CCCC/C=C\CCCCCC)C
Compound: 1-Tetradecen-3-one
SMILES: O=C(CCCCCCCCCCC)C=C
Compound: CerP(d18:0/16:0)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC)(O)(O)=O
Compound: PE-Cer(d16:1(4E)/18:0)
SMILES: P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCC)(OCCN)(O)=O
Compound: PC(2:0/2:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)C)COC(=O)C)([O-])=O
Compound: Pseudoargiopinin III
SMILES: O=C(NCCCCCN)[C@@H](NC(=O)CC=1C=2C(NC1)=CC=CC2)CC(=O)N
Compound: 1H-Pyrrolo[2,1-c][1,4]thiazine
SMILES: S1CC=2N(C=CC2)C=C1
Compound: Glucovanillin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C(C=C2)C=O)CO
Compound: (4S,6S)-4-Hydroxy-1,7-dioxaspiro[5.5]undecane
SMILES: O1[C@]2(OCCCC2)C[C@@H](O)CC1
Compound: (4R,6S)-4-Hydroxy-1,7-dioxaspiro[5.5]undecane
SMILES: O1[C@]2(OCCCC2)C[C@H](O)CC1
Compound: (3S,6S)-3-Hydroxy-1,7-dioxaspiro[5.5]undecane
SMILES: O1[C@]2(OCCCC2)CC[C@H](O)C1
Compound: (3R,6S)-3-Hydroxy-1,7-dioxaspiro[5.5]undecane
SMILES: O1[C@]2(OCCCC2)CC[C@@H](O)C1
Compound: 4-n-valeryl butyric acid
SMILES: O=C(CCCC)CCCC(O)=O
Compound: 3-caproyl propionic acid
SMILES: O=C(CCCCC)CCC(O)=O
Compound: 6-propionyl n-caproic acid
SMILES: O=C(CCCCCC(O)=O)CC
Compound: n-butyrl n-valeric acid
SMILES: O=C(CCCCC(O)=O)CCC
Compound: 8-oxo-nonanoic acid
SMILES: O=C(CCCCCCC(O)=O)C
Compound: 7-methyl-4-oxo-octanoic acid
SMILES: O=C(CCC(C)C)CCC(O)=O
Compound: 3-oxo-nonanoic acid
SMILES: O=C(CCCCCC)CC(O)=O
Compound: 7-methyl-6-oxo-octanoic acid
SMILES: O=C(CCCCC(O)=O)C(C)C
Compound: Histidinyl-Arginine
SMILES: O=C(NC(CCCN=C(N)N)C(O)=O)C(N)CC=1NC=NC1
Compound: Arginyl-Histidine
SMILES: O=C(NC(CC=1NC=NC1)C(O)=O)C(N)CCCN=C(N)N
Compound: Niazicin A
SMILES: S=C(OC)NCC1=CC=C(O[C@@H]2O[C@H]([C@H](OC(=O)C)[C@@H](O)[C@H]2O)C)C=C1
Compound: 3-methyl-dodecanedioic acid
SMILES: OC(=O)CC(CCCCCCCCC(O)=O)C
Compound: 4-methyl-dodecanedioic acid
SMILES: OC(=O)CCC(CCCCCCCC(O)=O)C
Compound: 6-methyl-dodecanedioic acid
SMILES: OC(=O)CCCCC(CCCCCC(O)=O)C
Compound: 3-Ethylfuran
SMILES: O1C=C(CC)C=C1
Compound: 3-Methyl-2-cyclopenten-1-one
SMILES: O=C1CCC(=C1)C
Compound: 2-Methyl-2-cyclopenten-1-one
SMILES: O=C1CCC=C1C
Compound: xanthopterin-B2
SMILES: CC(O)C(=O)C1=Nc2c(NC1)[nH]c(=O)[nH]c2=O