MonarchInit/C3PO huggingface dataset:
Compound: desferrioxamine E(3-)
SMILES: [O-]N1CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC1=O
Compound: rhodotorulic acid
SMILES: CC(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O
Compound: QSPSYPDREYSDEDRQIKQMLHQECPRL-NH2
SMILES: CCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O
Compound: 4-aminobutyl beta-D-xylopyranoside
SMILES: NCCCCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
Compound: amikacin(4+)
SMILES: [NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O
Compound: beta-D-glucosyl-N-(tricosanoyl)sphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: beta-D-galactosyl-N-(tricosanoyl)sphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: amiloride hydrochloride
SMILES: Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N
Compound: beta-D-glucosyl-N-(tetracosanoyl)sphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: amiloride(1+)
SMILES: [H+].NC(=N)NC(=O)c1nc(Cl)c(N)nc1N
Compound: beta-D-galactosyl-N-[(15Z)-tetracosenoyl]sphingosine
SMILES: [C@@H]1([C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)O
Compound: alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo
SMILES: C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O
Compound: beta-D-galactosyl-N-(hexacosanoyl)sphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: propanethial S-oxide
SMILES: CCC=S=O
Compound: beta-D-glucosyl-N-[(17Z)-hexacosenoyl]sphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC
Compound: beta-D-galactosyl-N-[(17Z)-hexacosenoyl]sphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC
Compound: 1-[(9E)-hexadecenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCC\C=C\CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-[(1Z,9Z)-octadecadienyl]-sn-glycero-3-phosphocholine
SMILES: [C@@H](CO/C=C\CCCCCC/C=C\CCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O
Compound: 2-deoxy-D-glucopyranose
SMILES: OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O
Compound: 2-deoxy-D-glucopyranose 6-phosphate
SMILES: OC1C[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)O1
Compound: beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-hexadecanoylsphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC
Compound: beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-hexadecanoylsphingosine
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-octadecanoylsphingosine
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: 2-deoxy-D-glucopyranose 6-phosphate(2-)
SMILES: OC1C[C@@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)O1
Compound: beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-eicosanoylsphingosine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-tricosanoylsphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-tetracosanoylsphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-[(15Z)-tetracosenoyl]sphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
Compound: alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo
SMILES: C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O)[C@@H]1NC=O
Compound: 3-aminopropyl N-acetyl-6-O-sulfo-beta-D-glucosaminide
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(O)(=O)=O)O[C@H]1OCCCN
Compound: 3-aminopropyl N-acetyl-6-O-sulfonato-beta-D-glucosaminide
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS([O-])(=O)=O)O[C@H]1OCCCN
Compound: 3-aminopropyl beta-D-galactopyranosiduronic acid
SMILES: NCCCO[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: 3-aminopropyl beta-D-galactopyranosiduronate
SMILES: NCCCO[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O
Compound: N-acetyl-D-glucosamine 6-sulfate(1-)
SMILES: CC(=O)N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@@H]1O
Compound: 6-O-sulfo-D-glucosamine
SMILES: N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O
Compound: 6-O-sulfonato-D-glucosamine
SMILES: N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@@H]1O
Compound: beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr
SMILES: CCCO[C@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1OC(C)=O
Compound: beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr(1-)
SMILES: CCCO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1OC(C)=O
Compound: propanoyl phosphate
SMILES: CCC(=O)OP(O)(O)=O
Compound: alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe
SMILES: CO[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@H]2O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Compound: alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe(2-)
SMILES: CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]2O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Compound: beta-D-glucosyl-(1<->1')-N-hexadecanoylsphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC
Compound: beta-D-galactosyl-(1<->1')-N-hexadecanoylsphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC
Compound: 1-palmitoyl-2-[(6Z,9Z,12Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
Compound: 1,2-dipalmitoyl-sn-glycero-3-phosphoethanol(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC)OC(=O)CCCCCCCCCCCCCCC
Compound: trans,trans-2,4-hexadienoyl-CoA(4-)
SMILES: C\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 1-palmitoyl-2-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
Compound: trans-3-hexenoyl-CoA(4-)
SMILES: CC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: trans-dec-3-enoyl-CoA(4-)
SMILES: CCCCCC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 1-hexadecanoyl-2-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC
Compound: 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-hexadecanoyl-2-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1-hexadecanoyl-2-(4E,7E,10E,13E,16E,19E-docosahexaenoyl)-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC
Compound: 1,2-di-(9E-hexadecenoyl)-sn-glycero-3-phosphocholine
SMILES: CCCCCC\C=C\CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\CCCCCC
Compound: 2'-phospho-5'-adenylyl sulfate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]1OP(O)(O)=O
Compound: Propanoylagmatine
SMILES: CCC(=O)NCCCCNC(N)=N
Compound: UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioic acid
SMILES: C[C@H](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)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O
Compound: beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-[(17Z)-hexacosenoyl]sphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC
Compound: 1-tetradecanoyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-[(2Z)-hexadecenoyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCC\C=C/C(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: Propantheline
SMILES: CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C
Compound: 1-[(9Z)-hexadecenoyl]-2-[(11Z)-octadecenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCC\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-[(9Z)-hexadecenoyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-[(11Z)-octadecenoyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)]-docosahexaenoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 4-oxo-L-proline zwitterion
SMILES: [O-]C(=O)[C@@H]1CC(=O)C[NH2+]1
Compound: 1-[(9Z)-octadecenoyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1-[(9Z)-hexadecenoyl]-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-octadecanoyl-2-[(10Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C/C=C\CCCCC
Compound: Propantheline bromide
SMILES: [Br-].C1=CC=C2C(=C1)C(C=3C(O2)=CC=CC3)C(OCC[N+](C)(C(C)C)C(C)C)=O
Compound: 1-octadecanoyl-2-[(2E,4E)-octadecadienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)\C=C\C=C\CCCCCCCCCCCCC
Compound: 1-octadecanoyl-2-[(6Z,9Z)-octadecadienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/CCCCCCCC
Compound: 1-octadecanoyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-octadecanoyl-2-[(8Z,10Z,12Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C=C\C=C/C=C\CCCCC
Compound: 1-[(9Z)-octadecenyl]-2-hexadecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-(1Z-octadecenyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
Compound: 1-[(9Z)-octadecenyl]-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCC\C=C/CCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-[(1Z)-octadecenyl]-2-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-sn-glycero-3-phosphocholine
SMILES: C(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO/C=C\CCCCCCCCCCCCCCCC)=O
Compound: 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: Propantheline chloride
SMILES: [Cl-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C
Compound: 1-octadecanoyl-2-[(9Z,11Z,13Z,15Z,17Z,19E)-docosahexaenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C\C=C/C=C\C=C/C=C/CC
Compound: 1-[(9Z)-octadecenoyl]-2-[(6Z,9Z)-octadecadienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/CCCCCCCC
Compound: Boc-Gln-Ala-Arg-7-amino-4-methylcoumarin
SMILES: C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
Compound: 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC
Compound: O-hexanoyl-L-carnitine
SMILES: [C@H](OC(CCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]
Compound: 1-hexadecanoyl-2-(7Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCC\C=C/CCCCCCCCCC
Compound: 1-octadecanoyl-2-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC
Compound: O-isobutyryl-L-carnitine
SMILES: CC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: 1,2-di-[(9Z)-octadecenoyl]-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: Propapyriogenin A2
SMILES: CC1(C)C[C@H]2C3=C[C@@H](O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC1=O)C(O)=O
Compound: (R)-2-methylbutyrylcarnitine
SMILES: CCC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: (R)-acetoacetylcarnitine
SMILES: CC(=O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: (R)-3-hydroxybutyrylcarnitine
SMILES: CC(O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: (R)-2,6-dimethylheptanoylcarnitine
SMILES: CC(C)CCCC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: 1,2-di-[(9E)-octadecenoyl]-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C\CCCCCCCC
Compound: 1,2-di-[(6Z)-octadecenoyl]-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCC\C=C/CCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCC\C=C/CCCCCCCCCCC
Compound: 1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 2,6-dimethylheptanoyl-CoA(4-)
SMILES: CC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 1,2-di-(6Z,9Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCC\C=C/C\C=C/CCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCC\C=C/C\C=C/CCCCCCCC
Compound: ethyl myristate
SMILES: CCCCCCCCCCCCCC(=O)OCC
Compound: Proparacaine
SMILES: CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC
Compound: L-selenohomocysteine zwitterion
SMILES: [NH3+][C@@H](CC[SeH])C([O-])=O
Compound: ethyl linolenate
SMILES: CCOC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
Compound: 2-hydroxytridecanoic acid
SMILES: CCCCCCCCCCCC(O)C(O)=O
Compound: 2-hydroxypentadecanoic acid
SMILES: CCCCCCCCCCCCCC(O)C(O)=O
Compound: 2-hydroxyheptadecanoic acid
SMILES: CCCCCCCCCCCCCCCC(O)C(O)=O
Compound: 2-hydroxynonadecanoic acid
SMILES: CCCCCCCCCCCCCCCCCC(O)C(O)=O
Compound: ethyl stearidonate
SMILES: CCOC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 2-hydroxyhenicosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCC(O)C(O)=O
Compound: 2-hydroxytricosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O
Compound: ethyl arachidate
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OCC
Compound: 2-hydroxypentacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O
Compound: omega-hydroxyheptacosanoic acid
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: ethyl (11Z)-icosenoate
SMILES: CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC
Compound: omega-hydroxyoctacosanoic acid
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: ethyl (9Z)-icosenoate
SMILES: CCCCCCCCCC\C=C/CCCCCCCC(=O)OCC
Compound: omega-hydroxynonacosanoic acid
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: (2S)-methylsuccinyl-CoA(5-)
SMILES: C[C@@H](CC([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: nonacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: omega-hydroxyhentriacontanoic acid
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: ethyl (13Z)-icosenoate
SMILES: CCCCCC\C=C/CCCCCCCCCCCC(=O)OCC
Compound: omega-hydroxytritriacontanoic acid
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: 10-methyldodecanoic acid
SMILES: CCC(C)CCCCCCCCC(O)=O
Compound: ethyl arachidonate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC
Compound: 14-methylhexadecanoic acid
SMILES: CCC(C)CCCCCCCCCCCCC(O)=O
Compound: 16-methyloctadecanoic acid
SMILES: CCC(C)CCCCCCCCCCCCCCC(O)=O
Compound: ethyl (8Z,11Z,14Z,17Z)-icosatetraenoate
SMILES: CCOC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 18-methylicosanoic acid
SMILES: CCC(C)CCCCCCCCCCCCCCCCC(O)=O
Compound: 20-methyldocosanoic acid
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCC(O)=O
Compound: GDP-D-mannose
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Compound: GDP-D-mannose(2-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Compound: 22-methyltetracosanoic acid
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: ethyl (5Z,8Z,11Z,14Z,17Z)-icosapentaenoate
SMILES: C(\CC)=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC
Compound: 24-methylhexacosanoic acid
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: 26-methyloctacosanoic acid
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: GDP-alpha-D-mannuronate
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C([O-])=O)[C@@H](O)[C@H]1O
Compound: 28-methyltriacontanoic acid
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: ethyl (11Z)-docosenoate
SMILES: CCCCCCCCCC\C=C/CCCCCCCCCC(=O)OCC
Compound: 10-methylundecanoic acid
SMILES: CC(C)CCCCCCCCC(O)=O
Compound: propiconazole
SMILES: CCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl
Compound: 14-methylpentadecanoic acid
SMILES: CC(C)CCCCCCCCCCCCC(O)=O
Compound: ethyl (13Z)-docosenoate
SMILES: CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCC
Compound: ethyl (4Z,7Z,10Z,13Z,16Z)-henicosapentaenoate
SMILES: CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC
Compound: ethyl (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC
Compound: hexane-2,5-diol
SMILES: CC(O)CCC(C)O
Compound: Jeffamine M-600
SMILES: COCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)N
Compound: 16-methylheptadecanoic acid
SMILES: CC(C)CCCCCCCCCCCCCCC(O)=O
Compound: nogalonate(2-)
SMILES: CC(=O)CC(=O)c1c(O)c2C(=O)c3c([O-])cccc3C(=O)c2cc1CC([O-])=O
Compound: (R)-crotonylcarnitine
SMILES: C\C=C\C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: 18-methylnonadecanoic acid
SMILES: CC(C)CCCCCCCCCCCCCCCCC(O)=O
Compound: 12-deoxynogalonate(1-)
SMILES: CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3Cc2cc1CC([O-])=O
Compound: 20-methylhenicosanoic acid
SMILES: CC(C)CCCCCCCCCCCCCCCCCCC(O)=O
Compound: (11Z)-18-hydroxyoctadecenoyl-CoA(4-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\C=C/CCCCCCO
Compound: 22-methyltricosanoic acid
SMILES: CC(C)CCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA(4-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\C=C/C\C=C/CCCCCO
Compound: 24-methylpentacosanoic acid
SMILES: CC(C)CCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[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)[C@H]1O
Compound: 26-methylheptacosanoic acid
SMILES: CC(C)CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: 28-methylnonacosanoic acid
SMILES: CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: 12-methyltridecan-1-ol
SMILES: CC(C)CCCCCCCCCCCO
Compound: propiomazine
SMILES: CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1
Compound: 14-methylpentadecan-1-ol
SMILES: CC(C)CCCCCCCCCCCCCO
Compound: 16-methylheptadecan-1-ol
SMILES: CC(C)CCCCCCCCCCCCCCCO
Compound: dapdiamide E zwitterion
SMILES: CC(C)[C@H](NC(=O)[C@H](C[NH3+])NC(=O)[C@@H]1O[C@H]1C(N)=O)C([O-])=O
Compound: 3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine zwitterion
SMILES: NC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H](C[NH3+])C([O-])=O
Compound: 18-methylnonadecan-1-ol
SMILES: CC(C)CCCCCCCCCCCCCCCCCO
Compound: 20-methylhenicosan-1-ol
SMILES: CC(C)CCCCCCCCCCCCCCCCCCCO
Compound: 22-methyltricosan-1-ol
SMILES: CC(C)CCCCCCCCCCCCCCCCCCCCCO
Compound: 24-methylpentacosan-1-ol
SMILES: CC(C)CCCCCCCCCCCCCCCCCCCCCCCO
Compound: 26-methylheptacosan-1-ol
SMILES: CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCO
Compound: 28-methylnonacosan-1-ol
SMILES: CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCO
Compound: propiomazine hydrochloride
SMILES: [H+].[Cl-].CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1
Compound: 14-methylhexadecan-1-ol
SMILES: CCC(C)CCCCCCCCCCCCCO
Compound: 7-hydroxylaurate
SMILES: CCCCCC(O)CCCCCC([O-])=O
Compound: 16-methyloctadecan-1-ol
SMILES: CCC(C)CCCCCCCCCCCCCCCO
Compound: 18-methylicosan-1-ol
SMILES: CCC(C)CCCCCCCCCCCCCCCCCO
Compound: 20-methyldocosan-1-ol
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCO
Compound: omega-hydroxyphytanic acid
SMILES: CC(CO)CCCC(C)CCCC(C)CCCC(C)CC(O)=O
Compound: 22-methyltetracosan-1-ol
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCCO
Compound: 24-methylhexacosan-1-ol
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCCCCO
Compound: 26-methyloctacosan-1-ol
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCO
Compound: 28-methyltriacontan-1-ol
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCO
Compound: Propiverine
SMILES: CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1
Compound: 30-methyldotriacontan-1-ol
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
Compound: 32-methyltetratriacontan-1-ol
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
Compound: ethyl hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OCC
Compound: N-acetyl-D-muramoyl-L-alanine
SMILES: C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(O)=O
Compound: ethyl palmitoleate
SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC
Compound: ethyl (6Z,9Z,12Z)-hexadeca-6,9,12,15-tetraenoate
SMILES: CCOC(=O)CCCC\C=C/C\C=C/C\C=C/CC=C
Compound: ethyl octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC
Compound: ethyl (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate
SMILES: CCOC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: omega-hydroxy-15-methylpalmitic acid
SMILES: CC(CO)CCCCCCCCCCCCCC(O)=O
Compound: Propiverine hydrochloride
SMILES: Cl.C1N(CCC(C1)OC(C(C=2C=CC=CC2)(C=3C=CC=CC3)OCCC)=O)C
Compound: ethyl oleate
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC
Compound: N-acetyl-9-O-acetyl-alpha-neuraminic acid
SMILES: O1[C@]([C@@H]([C@@H](COC(=O)C)O)O)([H])[C@H](NC(=O)C)[C@@H](O)C[C@@]1(C(O)=O)O
Compound: ethyl cis-vaccenate
SMILES: CCCCCC\C=C/CCCCCCCCCC(=O)OCC
Compound: alpha-Neup5,9Ac2-(2->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@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)COC(C)=O)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Compound: ethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate
SMILES: CCOC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: triacontanal
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O
Compound: dotriacontanal
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O
Compound: 1,2-tetradecanediol
SMILES: CCCCCCCCCCCCC(O)CO
Compound: 7-demethylmitomycin B(2-)
SMILES: CN1[C@H]2CN3C4=C([C-](COC(N)=O)[C@@]3(O)[C@@H]12)C(=O)C([O-])=C(C)C4=O
Compound: 7-demethylmitomycin A(2-)
SMILES: CO[C@]12[C@H]3N[C@H]3CN1C1=C([C-]2COC(N)=O)C(=O)C([O-])=C(C)C1=O
Compound: 1,2-octadecanediol
SMILES: CCCCCCCCCCCCCCCCC(O)CO
Compound: 1,2-icosanediol
SMILES: CCCCCCCCCCCCCCCCCCC(O)CO
Compound: 1,2-docosanediol
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)CO
Compound: 1,2-tetracosanediol
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)CO
Compound: Propoxycaine
SMILES: CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC
Compound: 1,2-hexacosanediol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)CO
Compound: 1,2-octacosanediol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CO
Compound: 13-hydroxy-alpha-tocopherol
SMILES: CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
Compound: 13-hydroxy-gamma-tocopherol
SMILES: CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1
Compound: 1,2-triacontanediol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CO
Compound: ipsdienone
SMILES: CC(C)=CC(=O)CC(=C)C=C
Compound: 1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate)(3-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
Compound: cholesteryl (5Z,8Z,11Z,14Z,17Z-eicosapentaenoate)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
Compound: (4R)-ipsdienol
SMILES: CC(C)=C[C@H](O)CC(=C)C=C
Compound: (2E,6E,10E)-geranylgeranic acid
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C(O)=O
Compound: acarbose 7(IV)-phosphate(1-)
SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: (2E,6E,10E,14E)-omega-hydroxygeranylgeranic acid
SMILES: C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C(O)=O
Compound: 2-ethylacrylic acid
SMILES: CCC(=C)C(O)=O
Compound: 2-ethylacrylate
SMILES: CCC(=C)C([O-])=O
Compound: dextropropoxyphene hydrochloride
SMILES: [H+].[Cl-].CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1
Compound: 2-methylglutarate(2-)
SMILES: CC(CCC([O-])=O)C([O-])=O
Compound: 2-aminoadipate(2-)
SMILES: NC(CCCC([O-])=O)C([O-])=O
Compound: MS-566
SMILES: COC(=O)C[C@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1
Compound: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/23:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: (2E,6E,10E)-omega-hydroxyfarnesyl diphosphate
SMILES: C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
Compound: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/21:0)
SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:1(13Z))
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
Compound: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/23:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: propranolol
SMILES: CC(C)NCC(O)COc1cccc2ccccc12
Compound: 3-methylpalmitoyl-CoA
SMILES: CCCCCCCCCCCCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 3-(methylthio)acryloyl-CoA(4-)
SMILES: CS\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 3-hydroxy-3-(methylthio)propanoyl-CoA(4-)
SMILES: CSC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 3-oxopropanoyl-CoA(4-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=O
Compound: sodium gluconate
SMILES: [Na+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O
Compound: alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/23:0)
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[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]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: propranolol hydrochloride
SMILES: [H+].[Cl-].CC(C)NCC(O)COc1cccc2ccccc12
Compound: anticapsin
SMILES: N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(O)=O
Compound: N(1),N(8)-bis(sinapoyl)-spermidine(1+)
SMILES: COc1cc(\C=C\C(=O)NCCCC[NH2+]CCCNC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
Compound: N(1),N(8)-bis(coumaroyl)spermidine(1+)
SMILES: Oc1ccc(\C=C\C(=O)NCCCC[NH2+]CCCNC(=O)\C=C\c2ccc(O)cc2)cc1
Compound: trans-4-coumaroyl-CoA(4-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\c1ccc(O)cc1
Compound: Propyl cinnamate
SMILES: CCCOC(=O)\C=C\c1ccccc1
Compound: eltrombopag
SMILES: CC1=NN(C(=O)\C1=N/Nc1cccc(-c2cccc(c2)C(O)=O)c1O)c1ccc(C)c(C)c1
Compound: 2,5-hexanedione
SMILES: CC(=O)CCC(C)=O
Compound: N-henicosanoylsphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC
Compound: N-tricosanoylsphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC
Compound: 1-[(1Z,11Z)-octadecadienyl]-2-palmitoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CO\C=C/CCCCCCCC\C=C/CCCCCC)COP(O)(=O)OCCN
Compound: 6-propyl-2-thiouracil
SMILES: CCCc1cc(=O)[nH]c(=S)[nH]1
Compound: 1-[(1Z,11Z)-octadecadienyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO\C=C/CCCCCCCC\C=C/CCCCCC)COP(O)(=O)OCCN
Compound: N-hexacosanoylsphinganine-1-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC
Compound: N-tridecanoylsphingosine-1-phosphocholine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC
Compound: 6-[5]-ladderane-1-hexanol
SMILES: OCCCCCCC1CC2C1C1C3C4CCC4C3C21
Compound: tridecanoyl-CoA
SMILES: CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 2-carboxypalmitoyl-CoA
SMILES: CCCCCCCCCCCCCCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 2-carboxymyristoyl-CoA
SMILES: CCCCCCCCCCCCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: methyl-Co(2+)
SMILES: C[Co++]
Compound: 2-carboxylauroyl-CoA
SMILES: CCCCCCCCCCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 1-palmitoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC
Compound: alpha-Neup5Gc-(2->6)-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
Compound: prostanoic acid
SMILES: CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(O)=O
Compound: (3R)-3,6-diaminohexanoic acid
SMILES: NCCC[C@@H](N)CC(O)=O
Compound: alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-Glcp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-alpha-L-Fucp-(1->3)-D-Glcp
SMILES: C[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]1O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-Glcp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 2-methylhexadecanoic acid
SMILES: CCCCCCCCCCCCCCC(C)C(O)=O
Compound: 12-methyloctadecanoic acid
SMILES: CCCCCCC(C)CCCCCCCCCCC(O)=O
Compound: 3-methylundecanoic acid
SMILES: CCCCCCCCC(C)CC(O)=O
Compound: N-(tert-butyldimethylsilyl)-N-methyltrifluoroacetamide
SMILES: CN(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C
Compound: N,N-dimethylformamide dimethyl acetal
SMILES: COC(OC)N(C)C
Compound: trimethylphenylammonium hydroxide
SMILES: [OH-].C[N+](C)(C)c1ccccc1
Compound: N-trimethylsilylimidazole
SMILES: C[Si](C)(C)n1ccnc1
Compound: N-methyl-N-(trimethylsilyl)trifluoroacetamide
SMILES: CN(C(=O)C(F)(F)F)[Si](C)(C)C
Compound: N,O-bis(trimethylsilyl)trifluoroacetamide
SMILES: C[Si](C)(C)O\C(=N\[Si](C)(C)C)C(F)(F)F
Compound: hexamethyldisilazane
SMILES: C[Si](C)(C)N[Si](C)(C)C
Compound: chlorotrimethylsilane
SMILES: C[Si](C)(C)Cl
Compound: N-(trimethylsilyl)diethylamine
SMILES: CCN(CC)[Si](C)(C)C
Compound: tert-butyldimethylsilyl chloride
SMILES: CC(C)(C)[Si](C)(C)Cl
Compound: 15-dehydroprostaglandin A1(1-)
SMILES: CCCCCC(=O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O
Compound: 12-methyloctadecanoyl-CoA
SMILES: CCCCCCC(C)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 2-methylhexadecanoyl-CoA
SMILES: CCCCCCCCCCCCCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 3-methylundecanoyl-CoA
SMILES: CCCCCCCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OCCN
Compound: isomyristoyl-CoA
SMILES: CC(C)CCCCCCCCCCC(=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: dapagliflozin
SMILES: CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Compound: dapagliflozin propanediol monohydrate
SMILES: O.C[C@H](O)CO.CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Compound: ascorbyl dipalmitate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H]1OC(=O)C(O)=C1O
Compound: cedr-8(15)-en-9-ol
SMILES: C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC(O)C3=C
Compound: sofosbuvir
SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
Compound: KT 5720
SMILES: CCCCCCOC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Compound: cis-sesquisabinene hydrate
SMILES: CC(CCC=C(C)C)[C@@]12CC1[C@](C)(O)CC2
Compound: Lys-Thr-Trp-Gly-Lys-Asn-Leu-Val-Phe
SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Compound: ledipasvir
SMILES: COC(=O)N[C@@H](C(C)C)C(=O)N1CC2(CC2)C[C@H]1c1nc(c[nH]1)-c1ccc2-c3ccc(cc3C(F)(F)c2c1)-c1ccc2[nH]c(nc2c1)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC)C(C)C
Compound: (3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/CC\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: Lys-Thr-Trp-Gly-Lys-Asn-Leu-Val-Ala
SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(O)=O
Compound: O-fumaryl-L-carnitine
SMILES: C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)\C=C\C(O)=O
Compound: O-valeroyl-L-carnitine
SMILES: CCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: Lys-Thr-Trp-Gly-Lys-Asn-Leu-Val-Val
SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O
Compound: ethyl isothiocyanate
SMILES: CCN=C=S
Compound: KT 5823
SMILES: COC(=O)[C@]1(C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CN(C)C(=O)c4c4c5ccccc5n2c4c13)OC
Compound: phenyl isothiocyanate
SMILES: S=C=Nc1ccccc1
Compound: 2-hydroxypentanoyl-L-carnitine
SMILES: CCCC(O)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: 3-hydroxy-(9Z)-hexadecenoyl-L-carnitine
SMILES: CCCCCC\C=C/CCCCCC(O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Compound: N-acetyl-alpha-L-talosaminuronic acid
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H]([C@@H](O)[C@H]1O)C(O)=O
Compound: trans-3-cis-5-octadienoyl-CoA(4-)
SMILES: CC\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: glyinflanin H
SMILES: CC1(C)Oc2ccc(-c3cc4ccc(O)cc4o3)c(O)c2C=C1
Compound: KT 5926
SMILES: CCCOc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccccc5c5c6CNC(=O)c6c(c2c1)c3c45
Compound: anthraquinone-2,6-disulfonic acid
SMILES: OS(=O)(=O)c1ccc2C(=O)c3cc(ccc3C(=O)c2c1)S(O)(=O)=O
Compound: 2'-O-methylphaseollinisoflavan
SMILES: COc1c(ccc2OC(C)(C)C=Cc12)[C@@H]1COc2cc(O)ccc2C1
Compound: 4'-O-methylbavachalcone
SMILES: COc1ccc(\C=C\C(=O)c2cc(CC=C(C)C)c(OC)cc2O)cc1
Compound: quercetin 5,7,3',4'-tetramethyl ether
SMILES: COc1cc(OC)c2c(c1)oc(-c1ccc(OC)c(OC)c1)c(O)c2=O
Compound: kinocoumarin
SMILES: CC(C)(C=C)C1=Cc2c(O)c3ccc(=O)oc3c(c2OC1(C)C)C(C)(C)C=C
Compound: 5,6,7,8-tetramethoxy-3',4'-methylenedioxyisoflavone
SMILES: COc1c(OC)c(OC)c2c(occ(-c3ccc4OCOc4c3)c2=O)c1OC
Compound: (2S)-7,4'-dihydroxy-8-geranylflavanone
SMILES: CC(C)=CCC\C(C)=C\Cc1c(O)ccc2C(=O)C[C@H](Oc12)c1ccc(O)cc1
Compound: ristocetin
SMILES: COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](N)c5ccc(O)c(Oc6cc4cc(O)c6C)c5)[C@H](O)c4ccc(Oc5cc3cc(Oc3ccc(cc3)[C@H]2O[C@@H]2C[C@@H](N)[C@@H](O)[C@H](C)O2)c5O[C@@H]2O[C@H](COC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc4)c2ccc(O)c(c2)-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc12
Compound: 7,8-dihydroxanthopterin
SMILES: NC1=NC(=O)C2NC(=O)CNC2=N1
Compound: 3-(1-cyanoethyl)benzoic acid
SMILES: CC(C#N)c1cccc(c1)C(O)=O
Compound: glycitein 7-O-beta-D-(2'',4'',6''-O-triacetyl)glucopyranoside
SMILES: COc1cc2c(cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]1OC(C)=O)occ(-c1ccc(O)cc1)c2=O
Compound: 12-(phosphonooxy)octadecanoic acid
SMILES: CCCCCCC(CCCCCCCCCCC(O)=O)OP(O)(O)=O
Compound: 12-(phosphonooxy)octadecanoate(3-)
SMILES: CCCCCCC(CCCCCCCCCCC([O-])=O)OP([O-])([O-])=O
Compound: formononetin 7-O-rutinoside
SMILES: C12=CC(=CC=C2C(C(=CO1)C=3C=CC(=CC3)OC)=O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O
Compound: (9E)-12-(phosphonooxy)octadecenoic acid
SMILES: CCCCCCC(C\C=C\CCCCCCCC(O)=O)OP(O)(O)=O
Compound: (9E)-12-(phosphonooxy)octadecenoate(3-)
SMILES: CCCCCCC(C\C=C\CCCCCCCC([O-])=O)OP([O-])([O-])=O
Compound: cobalt(II) acetate
SMILES: [Co++].CC([O-])=O.CC([O-])=O
Compound: (9Z)-12-(phosphonooxy)octadecenoic acid
SMILES: CCCCCCC(C\C=C/CCCCCCCC(O)=O)OP(O)(O)=O
Compound: (9Z)-12-(phosphonooxy)octadecenoate(3-)
SMILES: CCCCCCC(C\C=C/CCCCCCCC([O-])=O)OP([O-])([O-])=O
Compound: methyl nogalonate
SMILES: COC(=O)Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1C(=O)CC(C)=O
Compound: cyanidin 3-O-(2''-O-galloyl-beta-D-galactopyranoside)
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H]1O
Compound: (9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoate
SMILES: CCCCCCCC[C@@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O
Compound: (2S)-eriodictyol 7-O-(6''-O-galloyl)-beta-D-glucopyranoside
SMILES: O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@@H]1O
Compound: (9S,10R)-dihydroxyoctadecanoate
SMILES: CCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCC([O-])=O
Compound: 3-hydroxytetradecanoic acid
SMILES: CCCCCCCCCCCC(O)CC(O)=O
Compound: luteolin 7-O-beta-D-glucoside-4'-(Z-2-methyl-2-butenoate)
SMILES: C\C=C(\C)C(=O)Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1
Compound: (9Z)-12-hydroxyoctadec-9-enoate
SMILES: CCCCCCC(O)C\C=C/CCCCCCCC([O-])=O
Compound: quercetin 3-(6''-p-hydroxybenzoylgalactoside)
SMILES: O[C@H]1[C@@H](COC(=O)c2ccc(O)cc2)O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O
Compound: (9E)-12-hydroxyoctadec-9-enoate
SMILES: CCCCCCC(O)C\C=C\CCCCCCCC([O-])=O
Compound: methyl 3,4-dicaffeoylquinate
SMILES: COC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)\C=C\c2ccc(O)c(OC)c2)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1
Compound: netupitant
SMILES: CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1C)N1CCN(C)CC1
Compound: dihydroconiferyl alcohol glucoside
SMILES: COc1cc(CCCO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: palonosetron hydrochloride
SMILES: Cl.O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2
Compound: N-feruloylserotonin
SMILES: COc1cc(\C=C\C(=O)NCCc2c[nH]c3ccc(O)cc23)ccc1O
Compound: 15-hydroxysolavetivone
SMILES: C[C@@H]1CC(=O)C=C(CO)[C@]11CC[C@H](C1)C(C)=C
Compound: 3-hydroxylubimin
SMILES: C[C@@H]1[C@@H](O)[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C
Compound: palonosetron
SMILES: O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2
Compound: 9'-hydroxyabscisic acid
SMILES: C\C(\C=C\[C@@]1(O)C(C)=CC(=O)C[C@@]1(C)CO)=C\C(O)=O
Compound: palonosetron(1+)
SMILES: O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1C[NH+]2CCC1CC2
Compound: nintedanib
SMILES: COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
Compound: prostaglandin G2 2-glyceryl ester
SMILES: CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO
Compound: prostaglandin H2 2-glyceryl ester
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO
Compound: gamma-aminooctyl-GTP
SMILES: NCCCCCCCCNP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O
Compound: mirificin
SMILES: OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)c2c(O)ccc3c2occ(-c2ccc(O)cc2)c3=O)[C@@H]1O
Compound: euchrenone-a7
SMILES: CC(C)=CCc1c(O)ccc2C(=O)CC(Oc12)c1ccc(O)cc1O
Compound: nintedanib esylate
SMILES: CCS(O)(=O)=O.COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
Compound: nintedanib(1+)
SMILES: [H+].COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
Compound: 11-epi-prostaglandin F2alpha(1-)
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O
Compound: prostaglandin D2 ethanolamide
SMILES: CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)NCCO)[C@@H](O)CC1=O
Compound: 11beta-prostaglandin F2alpha ethanolamide
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)NCCO
Compound: finafloxacin
SMILES: OC(=O)c1cn(C2CC2)c2c(C#N)c(N3C[C@@H]4NCCO[C@H]4C3)c(F)cc2c1=O
Compound: dasabuvir sodium hydrate
SMILES: O.[Na+].COc1c(cc(cc1C(C)(C)C)-n1ccc(=O)[nH]c1=O)-c1ccc2cc([N-]S(C)(=O)=O)ccc2c1
Compound: dasabuvir sodium
SMILES: [Na+].COc1c(cc(cc1C(C)(C)C)-n1ccc(=O)[nH]c1=O)-c1ccc2cc([N-]S(C)(=O)=O)ccc2c1
Compound: dasabuvir(1-)
SMILES: COc1c(cc(cc1C(C)(C)C)-n1ccc(=O)[nH]c1=O)-c1ccc2cc([N-]S(C)(=O)=O)ccc2c1
Compound: dasabuvir
SMILES: C1=C(C=C2C(=C1)C=C(C=C2)C3=CC(=CC(=C3OC)C(C)(C)C)N4C=CC(NC4=O)=O)NS(C)(=O)=O
Compound: ombitasvir
SMILES: COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[C@@H]1CC[C@H](N1c1ccc(cc1)C(C)(C)C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)cc1
Compound: 1-palmitoleoyl-2-stearoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)OC[C@@H](O)CO
Compound: paritaprevir
SMILES: Cc1cnc(cn1)C(=O)N[C@H]1CCCCC\C=C/[C@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)Oc1nc2ccccc2c2ccccc12)C(=O)NS(=O)(=O)C1CC1
Compound: 1-(5Z,8Z,11Z,14Z,17Z)-docosapent-5,8,11,14,17-enoyl-2-stearoyl-sn-glycero-3-phospho-1D-myo-inositol
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: tazobactam sodium
SMILES: [Na+].C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O
Compound: tazobactam(1-)
SMILES: C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O
Compound: 9,10-epoxyoctadecanoate
SMILES: CCCCCCCCC1OC1CCCCCCCC([O-])=O
Compound: peramivir hydrate
SMILES: O.O.O.O.CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O
Compound: 9,10-dihydroxystearate
SMILES: CCCCCCCCC(O)C(O)CCCCCCCC([O-])=O
Compound: N-arachidonoylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: peramivir
SMILES: CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O
Compound: N-oleoylphytosphingosine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 3-hydroxytetradecanoyl-CoA
SMILES: CCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: N-arachidonoylsphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: N-arachidonoylphytosphingosine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 12-hydroxyoctadecanoic acid
SMILES: OC(CCCCCCCCCCC(CCCCCC)O)=O
Compound: 12-hydroxyoctadecanoyl-CoA
SMILES: CCCCCCC(O)CCCCCCCCCCC(=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: N-acetyl-D-methionine
SMILES: CSCC[C@@H](NC(C)=O)C(O)=O
Compound: 15-hydroxypentadecanoyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCO
Compound: 16-hydroxyhexadecanoyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCO
Compound: 9-decenoyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC=C
Compound: N-palmitoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: (2S)-2-methylheptadecanoic acid
SMILES: CCCCCCCCCCCCCCC[C@H](C)C(O)=O
Compound: N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: Prostalidin A
SMILES: COc1c2OCOc2cc2c(c3COC(=O)c3cc12)-c1cc2OCOc2cc1O
Compound: N-acetyl-D-methionine(1-)
SMILES: CSCC[C@@H](NC(C)=O)C([O-])=O