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Precursor

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

11 steps

Dead-End Product

OKKJLVBELUTLKV-UHFFFAOYSA-N

Methanol

Precursor

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

2 steps

Dead-End Product

BDAGIHXWWSANSR-UHFFFAOYSA-N

Formic Acid

OC=O

Precursor

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

8 steps

Dead-End Product

BVKZGUZCCUSVTD-UHFFFAOYSA-N

Carbonic Acid

C(=O)(O)O

Precursor

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

7 steps

Dead-End Product

MUBZPKHOEPUJKR-UHFFFAOYSA-N

Oxalic Acid

C(=O)(C(O)=O)O

Precursor

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

11 steps

Dead-End Product

CKFGINPQOCXMAZ-UHFFFAOYSA-N

Methanediol

C(O)O

Precursor

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

11 steps

Dead-End Product

VNWKTOKETHGBQD-UHFFFAOYSA-N

Methane

Precursor

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

9 steps

Dead-End Product

HEPCJCVNHBXRBO-UHFFFAOYSA-N

Succinyl-carboxylic acid

C(CCC(=O)C(=O)O)(=O)C(O)=O

Precursor

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

13 steps

Dead-End Product

RBBOAWUPWQANPY-UHFFFAOYSA-N

1,2,4-Butantriol Alkohol

C(CC(C(O)O)O)O

Precursor

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

13 steps

Dead-End Product

YPOPNBBFFROUGR-UHFFFAOYSA-N

But-1-ene-1,1,4-triol

C(CC=C(O)O)O

Precursor

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

12 steps

Dead-End Product

WCJLIWFWHPOTAC-UHFFFAOYSA-N

Rhodizonic acid

c1(c(c(=O)c(c(c1=O)O)O)=O)=O

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Upstream Precursor

KTFRWWGIGFEABA-UHFFFAOYSA-N

CCCCCCCCCCCC1=NN(C(=C1C(CC)S(C2=NNN=N2)=O)OC3=CC(=C(C4=CC=CC=…

Depth 1

Product

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

Upstream Precursor

SUVNJIBBFHCZGV-UHFFFAOYSA-N

CCCCCCCCCCCC1=NN(C(=C1C(CC)S(C2=NNN=N2)(=O)=O)OC3=CC(=C(C4=CC…

Depth 2

Product

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

Upstream Precursor

IBJIQXSGXWYTGU-UHFFFAOYSA-O

CCCCCCCCCCCC1=NN(C(=C1C(CC)[S+](C2=NNN=N2)Cl)OC3=CC(=C(C4=CC=…

Depth 2

Product

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

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Precursor

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

Depth 2

Downstream Successor

BDAGIHXWWSANSR-UHFFFAOYSA-N

Formic Acid

OC=O

Precursor

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

Depth 2

Downstream Successor

ALRHLSYJTWAHJZ-UHFFFAOYSA-N

3-Hydroxypropionic acid

C(CCO)(=O)O

Precursor

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

Depth 2

Downstream Successor

OAKURXIZZOAYBC-UHFFFAOYSA-N

3-Oxopropanoic acid

OC(=O)CC=O

Precursor

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

Depth 1

Downstream Successor

UCMIRNVEIXFBKS-UHFFFAOYSA-N

Beta-Alanine

NCCC(O)=O

Precursor

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

Depth 2

Downstream Successor

VOJUXHHACRXLTD-UHFFFAOYSA-N

1,4-Dihydroxy-2-naphthoic acid

C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O

Precursor

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

Depth 3

Downstream Successor

ZRJPJJSLXARURS-UHFFFAOYSA-N

1,2,4-Naphthalenetriol

c1ccc2c(c1)c(cc(c2O)O)O

Precursor

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

Depth 2

Downstream Successor

FHDIEOHZERBGBK-UHFFFAOYSA-N

3-(Hydroxyamino)propanoic acid

C(=O)(CCNO)O

Precursor

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

Depth 1

Downstream Successor

JAAIPIWKKXCNOC-UHFFFAOYSA-N

5H-Tetrazole-5-thione, 1,2-dihydro-

SC1=NNN=N1

Precursor

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

Depth 3

Downstream Successor

PCILLCXFKWDRMK-UHFFFAOYSA-N

1,4-Naphthalenediol

c1ccc2c(c1)c(ccc2O)O

Precursor

GERWHTRMMARAIA-UHFFFAOYSA-N

N-(1-Hydroxy-4-{[1-(4-nitrophenyl)-4-{1-[(2H-tetrazol-5-yl)sulfanyl]propyl}-3-undecyl-1H-pyrazol-5-yl]oxy}naphthalene-2-carbonyl)-beta-alanine

CCCCCCCCCCCC1=NN(C(=C1C(CC)SC2=NNN=N2)OC3=CC(=C(C4=CC=CC=C43)…

Depth 3

Downstream Successor

GIHRIXKCRLHKGB-UHFFFAOYSA-N

3-(Nitroso) propionic acid

C(CN=O)C(=O)O

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No Original Precursors

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