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The id(s) for emsiles = [OH] theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:methanol} ^{-1} are: 80659
Use id=% instead of esmiles to print other entries.
mformula = H1O1
iupac = oxidane anion
PubChem = 962
PubChem LCSS = 962
cas = 7732-18-5
kegg = C00001 D00001
synonyms = water; 7732-18-5; Distilled water; Dihydrogen oxide; Sterile water; Water, deionized; oxidane; Purified water; Water vapor; aqua; Water, purified; Dihydrogen Monoxide; Deionized water; DHMO; Oxygen atom; agua; steam; CCRIS 6115; Ultrex ii ultrapure; Water for injection; Sterile water for irrigation; Sterile purified water; Water for hemodialysis; acqua; dihydridooxygen; Wasser; Water, purified sterile; Water, sterile purified; Water purified; Aqua Purificata; Sterile water for injection; EINECS 231-791-2; H2O; Sterile water for inhalation; UNII-059QF0KO0R; Water for inhalation, sterile; NSC 147337; NSC-147337; Water, HPLC; Water, HPLC grade; AQUAFINA; 059QF0KO0R; CHEBI:15377; Water, DEPC-Treated; HSDB 8183; Deuterium Cdepleted water; MFCD00011332; Tritiotope; DTXSID6026296; Water, mineral; Water, for HPLC; HOH; Water; Dihydrogen oxide; NSC 147337; R 718; B1217; R-718; Water, sterile; Water, distilled; (OH2); [OH2]; 1,3-epoxy-; Water, sterile-filtered, BioReagent, suitable for cell culture; Pur-wash; MFCD00044636; MFCD00064503; Water (distilled); eau; BOUND WATER; Sterile water in plastic container; Water for injection, sterile; Adelheidsquelle; Eyewash; Ocufresh; Wiesbaden; Water for irrigation, sterile; Water,deionized; Water,distilled; Water,sanitized; Adelheid aqua; Aqua adelheid; Aqua wiesbaden; Water solution; Water,purified; Water,sterile; Wiesbaden aqua; Aqua wildbad; Dynamic Eyewash; Eye Irrigating; Water Additive; Wildbad aqua; Dorama-neo; Eyewash additive; Neutral-Eyes; Real Eyewash; Xpect Eyewash; BoutonEye Wash; Bio rock water; Eye Stream; Eyewash Solution; Rock Water; water-; AeroWash Eyewash; SalinaaxEye Wash; Eye Clean; DI water; Eye Wash; hydrogen hydroxide; Leader Eye Wash; Rugby Eye Wash; Boraqua Eye Wash; Bacteriostatic water for injection; Buffered Eye-lert; Eys Eye Wash; Firstep Firstflush; Sterile water for injection in plastic container; Fendall Pure Flow; gel relajante CBD; Scienceware Eyewash; Water for injection, bacteriostatic; Aqua pro injectione; Pure Water Density Standard, UKAS ISO/IEC17025 and ISO Guide 34 certified, density: 0.9982 g/mL at 20 C, density: 0.9970 g/mL at 25 C; Water,bacteriostatic; ECOLAB Eye Wash; A-Med; Water for injections; Eyesaline Concentrate; Water, ACS reagent; Water, HPLC Plus; Water, LCMS grade; Ionized Alkali Water; Plus Rinse Emergency; Water, PCR Reagent; Bacteriostatic water for injection in plastic container; Eyes Alive Eye Wash; Sterile water (TN); Water, LC/MS; Haws Eyewash Additive; Family Care Eye Wash; Water, Endotoxin-free; Plum Emergency Eyewash; Crane Safety Eye Wash; Industrial Neutral-eyes; Physicianscare Eye Wash; WATER/EAU/AQUA; an unknown oxygen source; Quality Choice Eye Wash; WATER [VANDF]; Water, purified (USP); H-OH; ddWater (endotoxin-free); Eyewash Flushing Solution; Purified water (JP18); Sperian Eyesaline Eyewash; Water (JP18/USP); Water, for TOC analysis; OpticlearSterile Eye Wash; WATER [JAN]; WATER [WHO-DD]; Prinzing Eye Wash Station; WATER [MI]; Eyesaline Emergency Eyewash; Kollourion Eyesalve Eyewash; Plum Duo Emergency Eyewash; Distilled water, for HPLC; InChI=1/H2O/h1H2; Water, deionized (<2uS); Water, RNase, DNase-free; Dynamic Eyewash with Eyecup; Pure Water Density Standard; Sterile water for injections; Thesafetydirector Aquapreserv; Water for irrigation,sterile; Water, HPLC gradient grade; Easy Care First Aid Eyewash; Plus Rinse Emergency Eyewash; Water, deionized (<10uS); Water, demineralized, p.A.; very long chain fatty alcohol; very long-chain fatty alcohol; Water,bacteriostatic injection; Advanced Eye Relief Eye Wash; Fad First Aid Direct Eyewash; Water for injection (JP18); Water, distilled, conductivity or of similar purity; Water, for ion chromatography; Water,Reagent(Deionizedwater); B1217 [LANGUAL]; HYDROGEN OXIDE (H2O); Density Standard 998 kg/m3; very long chain fatty alcohols; very long-chain fatty alcohols; Aqua sterilisata pro injectione; Water, ultrapure, HPLC Grade; DTXCID106296; Medi-first First Aid Eye Wash; Water, BioPerformance Certified; Aerowash Eyewash and Skin-rinse; PURIFIED WATER [MART.]; CHEMBL1098659; SalinaaxEye Wash and Skin Flush; Water, Molecular Biology Reagent; XLYOFNOQVPJJNP-UHFFFAOYSA-; diethylpyrocarbonate-treated Water; DTXSID00170378; Xpect First Aid Buffered Eyewash; CHEBI:197504; QVGXLLKOCUKJST-UHFFFAOYSA-N; TUJKJAMUKRIRHC-UHFFFAOYSA-N; Water, Reagent (Deionized water); DTXSID901318744; Sperian Eyesaline Emergency Eyewash; Crackle Test Reference Standard: 0 wt% H2O in 10W30 Motor Oil; Medi-first Plus First Aid Eye Wash; Water, tested according to Ph.Eur.; Crackle Test Reference Standard: 0.1 wt% H2O in 10W30 Motor Oil; Crackle Test Reference Standard: 0.5 wt% H2O in 10W30 Motor Oil; Crackle Test Reference Standard: 1.0 wt% H2O in 10W30 Motor Oil; NSC147337; Well and Good Eye Rinse and Cleaner; Purified water in containers (JP18); AKOS015950726; E-Toxate(TM) Water, endotoxin, free; Plum Emergency Eyewash Ph Neutralizing; Water with 0.1% trifluoroacetic acid; DB09145; Xpect First Aid Buffered Eye and Skin; Water, for UHPLC, for mass spectrometry; Distilled water, Laboratory reagent grade; Physicianscare Ophthalmic Solution Eyewash; Q283; SY001268; SY072812; T-27; A-med Brand First Aid Eye and Skin-rinse; Emergency Eye Wash, PW, SterileSter-Aide; Plum Duo Emergency Eyewash Ph Neutralizing; Water for injection in containers (JP18); Water, ultrapure, Spectrophotometric Grade; Fad First Aid Direct Buffered Eye and Skin; NS00076359; Sterile purified water in containers (JP18); Water, ACS reagent, for ultratrace analysis; Water, packaged for use in deposition systems; C00001; D00001; Q274959; Q427071; Water, for HPCE, for luminescence, for UV-spectroscopy; Density Standard 998 kg/m3, H&D Fitzgerald Ltd. Quality; Plum Emergency Eyewash/Eyewash DUO/Eyewash Shower ISS USA; Water, for molecular biology, DEPC-treated and sterile filtered; PhysiciansCare Ophthalmic Solution EyewashPurified Water, 98.3%; Water, 99.999%, contained in 50 ml Swagelok? cylinder for CVD/ALD; Water, deionized 18 megaohm ASTM Type I, suitable for trace metal analysis; Water, for cell biology, free of endotoxins, ultrafiltered and autoclaved; Plum pH Neutral Emergency Eyewash/Emergency Eyewash DUO/Emergency Eyewash Shower ISS USA; Water, for embryo transfer, sterile-filtered, BioXtra, suitable for mouse embryo; 8O; OH2
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 80659
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-24011-2025-2-10-20:41:16 (download)
lumo-restricted.cube-24011-2025-2-10-20:41:16 (download)
dft-pbe-187440.cosmo.xyz-24011-2025-2-10-20:41:16 (download)
mo_orbital_nwchemarrows-2025-4-21-18-48-188408.out-653253-2025-4-23-12:37:11 (download)
image_resset: api/image_reset/80659
Calculation performed by Eric Bylaska - aqe
Numbers of cpus used for calculation = 119
Calculation walltime = 21.100000 seconds (0 days 0 hours 0 minutes 21 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 80659
iupac = oxidane anion
mformula = H1O1
inchi = InChI=1S/HO/h1H
inchikey = TUJKJAMUKRIRHC-UHFFFAOYSA-N
esmiles = [OH] theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:methanol} ^{-1}
calculation_type = ovc
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -75.747180 Hartrees
enthalpy correct.= 0.011636 Hartrees
entropy = 41.178 cal/mol-K
solvation energy = -98.180 kcal/mol solvation_type = COSMO-SMD:methanol
Sitkoff cavity dispersion = 1.434 kcal/mol
Honig cavity dispersion = 2.868 kcal/mol
ASA solvent accesible surface area = 114.737 Angstrom2
ASA solvent accesible volume = 107.878 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 2
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 H2 0.97343
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 80659
iupac = oxidane anion
mformula = H1O1
InChI = InChI=1S/HO/h1H
smiles = [OH]
esmiles = [OH] theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:methanol} ^{-1}
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO-SMD:methanol
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 59.12 eV
---- ----
---- ----
----------
---- ----
----------
----------
---- ----
----------
---- ----
--- -- ---
---------- LUMO= -0.43 eV
HOMO= -5.49 eV ++++ ++++
++++++++++
-21.64 eV ++++++++++
spin eig occ ---------------------------- restricted -21.64 2.00 restricted -9.01 2.00 restricted -5.49 2.00 restricted -5.49 2.00 restricted -0.43 0.00 restricted 3.10 0.00 restricted 3.57 0.00 restricted 3.57 0.00 restricted 4.00 0.00 restricted 5.05 0.00 restricted 13.93 0.00 restricted 18.50 0.00 restricted 18.50 0.00 restricted 22.90 0.00 restricted 23.99 0.00 restricted 26.69 0.00 restricted 26.69 0.00 restricted 35.34 0.00 restricted 39.78 0.00 restricted 39.80 0.00 restricted 47.86 0.00 restricted 47.86 0.00 restricted 59.12 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 6 Total number of negative frequencies = 0 Number of lowest frequencies = 0 (frequency threshold = 500 ) Exact dos norm = 0.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 1.00 0.00 1.00 50.00 1.00 0.00 1.00 100.00 1.00 0.00 1.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 5.229 kcal/mol ( 0.008333) vibrational contribution to enthalpy correction = 5.229 kcal/mol ( 0.008333) vibrational contribution to Entropy = 0.000 cal/mol-k hindered rotor enthalpy correction = 0.000 kcal/mol ( 0.000000) hindered rotor entropy correction = 0.000 cal/mol-k
DOS sigma = 10.000000
- vibrational DOS enthalpy correction = 0.008333 kcal/mol ( 5.229 kcal/mol)
- model vibrational DOS enthalpy correction = 0.008333 kcal/mol ( 5.229 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -75.747180 (-47532.073 kcal/mol)
- original gas Enthalpy = -75.735544 (-47524.771 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -75.735544 (-47524.771 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -75.735544 (-47524.771 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000066 ( 41.178 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000066 ( 41.178 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000066 ( 41.178 cal/mol-k,delta= 0.000)
- original gas Free Energy = -75.755109 (-47537.048 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -75.755109 (-47537.048 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -75.755109 (-47537.048 kcal/mol, delta= -0.000)
- original sol Free Energy = -75.911569 (-47635.228 kcal/mol)
- unadjusted DOS sol Free Energy = -75.911569 (-47635.228 kcal/mol)
- model DOS sol Free Energy = -75.911569 (-47635.228 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.008333 kcal/mol ( 5.229 kcal/mol)
- model vibrational DOS enthalpy correction = 0.008333 kcal/mol ( 5.229 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -75.747180 (-47532.073 kcal/mol)
- original gas Enthalpy = -75.735544 (-47524.771 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -75.735544 (-47524.771 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -75.735544 (-47524.771 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000066 ( 41.178 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000066 ( 41.178 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000066 ( 41.178 cal/mol-k,delta= 0.000)
- original gas Free Energy = -75.755109 (-47537.048 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -75.755109 (-47537.048 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -75.755109 (-47537.048 kcal/mol, delta= -0.000)
- original sol Free Energy = -75.911569 (-47635.228 kcal/mol)
- unadjusted DOS sol Free Energy = -75.911569 (-47635.228 kcal/mol)
- model DOS sol Free Energy = -75.911569 (-47635.228 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.008333 kcal/mol ( 5.229 kcal/mol)
- model vibrational DOS enthalpy correction = 0.008333 kcal/mol ( 5.229 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -75.747180 (-47532.073 kcal/mol)
- original gas Enthalpy = -75.735544 (-47524.771 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -75.735544 (-47524.771 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -75.735544 (-47524.771 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000066 ( 41.178 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000066 ( 41.178 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000066 ( 41.178 cal/mol-k,delta= 0.000)
- original gas Free Energy = -75.755109 (-47537.048 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -75.755109 (-47537.048 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -75.755109 (-47537.048 kcal/mol, delta= -0.000)
- original sol Free Energy = -75.911569 (-47635.228 kcal/mol)
- unadjusted DOS sol Free Energy = -75.911569 (-47635.228 kcal/mol)
- model DOS sol Free Energy = -75.911569 (-47635.228 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 12.452
2 0.000 12.452
3 0.000 6.009
4 0.000 6.009
5 0.000 7.985
6 3659.400 15.093
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = TUJKJAMUKRIRHC-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20665 394.785 387.107 379.623 -212.689 68.334 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20664 394.785 387.107 379.623 -212.689 68.334 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20663 394.785 387.107 379.623 -212.689 68.334 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20662 394.785 387.107 379.623 -212.689 68.334 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20661 394.785 387.107 379.623 -212.689 68.334 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20660 394.785 387.107 379.623 -212.689 68.334 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20659 394.785 387.107 379.623 -212.689 68.334 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20658 394.785 387.107 379.623 -212.689 68.334 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20657 394.785 387.107 379.623 -212.689 68.334 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20656 394.785 387.107 379.623 -212.689 68.334 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20655 394.785 387.107 379.623 -212.689 68.334 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20654 394.785 387.107 379.623 -212.689 68.334 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20653 394.785 387.107 379.623 -212.689 68.334 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20652 394.785 387.107 379.623 -212.689 68.334 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20651 393.790 386.163 378.637 -218.445 61.593 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20650 393.790 386.163 378.637 -218.445 61.593 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20649 393.790 386.163 378.637 -218.445 61.593 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20648 393.790 386.163 378.637 -218.445 61.593 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20647 393.790 386.163 378.637 -218.445 61.593 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20646 393.790 386.163 378.637 -218.445 61.593 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20645 393.790 386.163 378.637 -218.445 61.593 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20644 393.790 386.163 378.637 -218.445 61.593 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20643 393.790 386.163 378.637 -218.445 61.593 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20642 393.790 386.163 378.637 -218.445 61.593 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20641 393.790 386.163 378.637 -218.445 61.593 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20640 393.790 386.163 378.637 -218.445 61.593 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20639 393.790 386.163 378.637 -218.445 61.593 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20638 393.790 386.163 378.637 -218.445 61.593 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
20601 18.057 16.573 18.804 0.153 18.957 AB + C --> AC + B "methane + [OH] --> methanol + [H]"
20472 -62.349 -59.330 -57.544 26.704 -30.841 AB + C --> AC + B "CBr xc{b3lyp} basis{6-311++G(2d,2p)} + [OH] ^{-1} xc{b3lyp} basis{6-311++G(2d,2p)} --> CO xc{b3lyp} basis{6-311++G(2d,2p)} + [Br] ^{-1} xc{b3lyp} basis{6-311++G(2d,2p)}"
20348 -48.856 -47.874 -49.723 8.645 -41.078 AB + C --> AC + B "COc1ccc(cc1N(=O)=O)N(=O)=O + [OH] --> COc1ccc(cc1O)N(=O)=O + [O][N][O]"
20324 350.855 345.104 335.222 -139.688 195.534 AB --> A + B "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} --> O=Nc1cc(cc(c1C)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH] ^{1}"
20323 350.855 345.104 335.222 -139.688 195.534 AB --> A + B "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} --> O=Nc1cc(cc(c1C)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH] ^{1}"
19937 466.746 458.707 448.940 -168.049 280.891 AB --> A + B "CO --> [CH3] ^{-1} + [OH] ^{1}"
19936 466.746 458.707 448.940 -168.049 280.891 AB --> A + B "CO --> [CH3] ^{-1} + [OH] ^{1}"
19822 -48.155 -55.013 -64.644 5.704 -58.939 AB --> A + B "CO ^{-2} --> [CH3] ^{-1} + [OH] ^{-1}"
19821 -48.155 -55.013 -64.644 5.704 -58.939 AB --> A + B "CO ^{-2} --> [CH3] ^{-1} + [OH] ^{-1}"
19731 99.874 93.934 84.188 0.402 84.590 AB --> A + B "CO xc{pbe} --> [CH3] xc{pbe} + [OH] xc{pbe}"
19730 99.874 93.934 84.188 0.402 84.590 AB --> A + B "CO xc{pbe} --> [CH3] xc{pbe} + [OH] xc{pbe}"
19642 9.532 5.046 -2.920 -98.440 -2.760 AB --> A + B "OO solvation_type{COSMO-SMD} + SHE solvation_type{COSMO-SMD} --> [OH] solvation_type{COSMO-SMD} + [OH] ^{-1} solvation_type{COSMO-SMD}"
19394 400.073 392.475 385.479 -217.310 69.569 AC + BD --> A + B + CD "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
19393 400.073 392.475 385.479 -217.310 69.569 AC + BD --> A + B + CD "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
19392 400.073 392.475 385.479 -217.310 69.569 AC + BD --> A + B + CD "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
19391 400.073 392.475 385.479 -217.310 69.569 AC + BD --> A + B + CD "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
19390 400.073 392.475 385.479 -217.310 69.569 AC + BD --> A + B + CD "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
19389 400.073 392.475 385.479 -217.310 69.569 AC + BD --> A + B + CD "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
19388 400.073 392.475 385.479 -217.310 69.569 AC + BD --> A + B + CD "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
19387 400.073 392.475 385.479 -217.310 69.569 AC + BD --> A + B + CD "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
19386 400.073 392.475 385.479 -217.310 69.569 AC + BD --> A + B + CD "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
19385 400.073 392.475 385.479 -217.310 69.569 AC + BD --> A + B + CD "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
19384 400.073 392.475 385.479 -217.310 69.569 AC + BD --> A + B + CD "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
19383 400.073 392.475 385.479 -217.310 69.569 AC + BD --> A + B + CD "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
19382 400.073 392.475 385.479 -217.310 69.569 AC + BD --> A + B + CD "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
19381 400.073 392.475 385.479 -217.310 69.569 AC + BD --> A + B + CD "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
19380 400.073 392.475 385.479 -217.310 69.569 AC + BD --> A + B + CD "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
19379 400.073 392.475 385.479 -217.310 69.569 AC + BD --> A + B + CD "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
19378 400.073 392.475 385.479 -217.310 69.569 AC + BD --> A + B + CD "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
19377 400.073 392.475 385.479 -217.310 69.569 AC + BD --> A + B + CD "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
19376 400.073 392.475 385.479 -217.310 69.569 AC + BD --> A + B + CD "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
19375 400.073 392.475 385.479 -217.310 69.569 AC + BD --> A + B + CD "C1=CC2=C(C=C1O)C(=CN2)CCN + [OH-] ^{-1} --> NCCc1c[nH]c2c1cc([O])cc2 ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
18862 507.581 498.415 492.219 -138.988 353.231 AB + C --> AC + B "O.O --> [OH3] ^{-1} + [OH] ^{1}"
18821 99.874 93.922 84.146 0.470 84.616 AB --> A + B "CO xc{pbe} --> [CH3] xc{pbe} + [OH] xc{pbe}"
18820 99.874 93.922 84.146 0.470 84.616 AB --> A + B "CO xc{pbe} --> [CH3] xc{pbe} + [OH] xc{pbe}"
18810 401.751 396.477 387.431 -145.218 242.213 AB --> A + B "[CH2]O[C@]1(O)C=C[C]([C]=C1N(=O)=O)N(=O)=O mult{2} --> [CH2]O[C]1C=CC(=[C][C]1N([O])[O])N([O])[O] ^{-1} mult{2} + [OH] ^{1}"
18809 401.751 396.477 387.431 -145.218 242.213 AB --> A + B "[CH2]O[C@]1(O)C=C[C]([C]=C1N(=O)=O)N(=O)=O mult{2} --> [CH2]O[C]1C=CC(=[C][C]1N([O])[O])N([O])[O] ^{-1} mult{2} + [OH] ^{1}"
18683 335.658 329.981 319.379 -143.816 175.563 AB --> A + B "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C --> O=Nc1cc(cc(c1C)[N](=O)O)N(=O)=O ^{-1} + [OH] ^{1}"
18682 335.658 329.981 319.379 -143.816 175.563 AB --> A + B "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C --> O=Nc1cc(cc(c1C)[N](=O)O)N(=O)=O ^{-1} + [OH] ^{1}"
18653 327.609 322.683 312.694 -131.645 181.049 AB --> A + B "O=N(=[OH])c1cc([O])c(c(c1)N(=O)=O)C --> O=NC1=CC(=O)C(=C([CH]1)N(=O)=O)C ^{-1} + [OH] ^{1}"
18652 327.609 322.683 312.694 -131.645 181.049 AB --> A + B "O=N(=[OH])c1cc([O])c(c(c1)N(=O)=O)C --> O=NC1=CC(=O)C(=C([CH]1)N(=O)=O)C ^{-1} + [OH] ^{1}"
18649 324.766 321.277 311.862 -140.450 171.412 AB --> A + B "COC1(O)C=[C][C]([C]=C1N(=O)=O)N(=O)=O mult{2} --> CO[C]1C=[C][C]([C]=C1N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH] ^{1}"
18648 324.766 321.277 311.862 -140.450 171.412 AB --> A + B "COC1(O)C=[C][C]([C]=C1N(=O)=O)N(=O)=O mult{2} --> CO[C]1C=[C][C]([C]=C1N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH] ^{1}"
18646 366.734 360.974 350.330 -148.386 201.945 AB --> A + B "COc1ccc(cc1N(=[OH])=O)N(=O)=O mult{2} --> O=Nc1cc(ccc1OC)N(=O)=O ^{-1} mult{2} + [OH] ^{1}"
18645 366.734 360.974 350.330 -148.386 201.945 AB --> A + B "COc1ccc(cc1N(=[OH])=O)N(=O)=O mult{2} --> O=Nc1cc(ccc1OC)N(=O)=O ^{-1} mult{2} + [OH] ^{1}"
18340 344.102 336.875 329.190 -196.278 34.313 AC + BD --> A + B + CD "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
18339 344.102 336.875 329.190 -196.278 34.313 AC + BD --> A + B + CD "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
18338 344.102 336.875 329.190 -196.278 34.313 AC + BD --> A + B + CD "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
18337 344.102 336.875 329.190 -196.278 34.313 AC + BD --> A + B + CD "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
18336 344.102 336.875 329.190 -196.278 34.313 AC + BD --> A + B + CD "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
18335 344.102 336.875 329.190 -196.278 34.313 AC + BD --> A + B + CD "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
18334 344.102 336.875 329.190 -196.278 34.313 AC + BD --> A + B + CD "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
18333 344.102 336.875 329.190 -196.278 34.313 AC + BD --> A + B + CD "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
18332 344.102 336.875 329.190 -196.278 34.313 AC + BD --> A + B + CD "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
18331 344.102 336.875 329.190 -196.278 34.313 AC + BD --> A + B + CD "OC1=[C][C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH-] ^{-1} --> [O]N([C]1[CH]C(=C=C(C1(C)O)N(=O)=O)[O])[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
18304 -26.176 -24.071 -14.498 1.046 -13.452 AB + CD --> AD + BC "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> C=CC(=CC=C(O)[O])C(c1ccc(cc1)O)(C)C mult{2}"
18229 -26.282 -26.367 -26.721 -3.297 -30.018 AB + C --> AC + B "Cc1ccccc1 + [OH] mult{2} --> [CH2]c1ccccc1 mult{2} + O"
18222 244.392 240.995 240.200 -153.733 86.467 AB + C --> AC + B "Cc1ccccc1 + [OH] mult{2} --> [CH2]c1ccccc1 ^{-1} + O ^{1} mult{2}"
18203 503.850 495.487 487.756 -261.701 127.455 AC + BD --> A + B + CD "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [OH] mult{2} + [H] ^{1} + [SHE]"
18202 503.850 495.487 487.756 -261.701 127.455 AC + BD --> A + B + CD "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [OH] mult{2} + [H] ^{1} + [SHE]"
18201 503.850 495.487 487.756 -261.701 127.455 AC + BD --> A + B + CD "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [OH] mult{2} + [H] ^{1} + [SHE]"
18200 503.850 495.487 487.756 -261.701 127.455 AC + BD --> A + B + CD "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [OH] mult{2} + [H] ^{1} + [SHE]"
18199 503.850 495.487 487.756 -261.701 127.455 AC + BD --> A + B + CD "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [OH] mult{2} + [H] ^{1} + [SHE]"
18198 503.850 495.487 487.756 -261.701 127.455 AC + BD --> A + B + CD "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [OH] mult{2} + [H] ^{1} + [SHE]"
18197 503.850 495.487 487.756 -261.701 127.455 AC + BD --> A + B + CD "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [OH] mult{2} + [H] ^{1} + [SHE]"
18196 503.850 495.487 487.756 -261.701 127.455 AC + BD --> A + B + CD "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [OH] mult{2} + [H] ^{1} + [SHE]"
18195 503.850 495.487 487.756 -261.701 127.455 AC + BD --> A + B + CD "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [OH] mult{2} + [H] ^{1} + [SHE]"
18194 503.850 495.487 487.756 -261.701 127.455 AC + BD --> A + B + CD "CC(c1ccc(cc1)O)(c1ccc(cc1)O)C + [OH] mult{2} --> OC1=CC=CC(=CC=C2C=C(C=C1)C2(C)C)[O] mult{2} + [OH] mult{2} + [H] ^{1} + [SHE]"
18016 153.495 148.544 140.672 41.662 83.734 AC + BD --> A + B + CD "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
18015 153.495 148.544 140.672 41.662 83.734 AC + BD --> A + B + CD "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
18014 153.495 148.544 140.672 41.662 83.734 AC + BD --> A + B + CD "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
18013 153.495 148.544 140.672 41.662 83.734 AC + BD --> A + B + CD "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
18012 153.495 148.544 140.672 41.662 83.734 AC + BD --> A + B + CD "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
18011 153.495 148.544 140.672 41.662 83.734 AC + BD --> A + B + CD "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
18010 153.495 148.544 140.672 41.662 83.734 AC + BD --> A + B + CD "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
18009 153.495 148.544 140.672 41.662 83.734 AC + BD --> A + B + CD "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
18008 153.495 148.544 140.672 41.662 83.734 AC + BD --> A + B + CD "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
18007 153.495 148.544 140.672 41.662 83.734 AC + BD --> A + B + CD "OC1=C[C]([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(C(=C1)N([O])[O])(C)O)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
17552 147.660 142.816 133.940 42.175 77.515 AC + BD --> A + B + CD "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
17551 147.660 142.816 133.940 42.175 77.515 AC + BD --> A + B + CD "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
17550 147.660 142.816 133.940 42.175 77.515 AC + BD --> A + B + CD "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
17549 147.660 142.816 133.940 42.175 77.515 AC + BD --> A + B + CD "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
17548 147.660 142.816 133.940 42.175 77.515 AC + BD --> A + B + CD "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
17547 147.660 142.816 133.940 42.175 77.515 AC + BD --> A + B + CD "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
17546 147.660 142.816 133.940 42.175 77.515 AC + BD --> A + B + CD "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
17545 147.660 142.816 133.940 42.175 77.515 AC + BD --> A + B + CD "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
17544 147.660 142.816 133.940 42.175 77.515 AC + BD --> A + B + CD "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
17543 147.660 142.816 133.940 42.175 77.515 AC + BD --> A + B + CD "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
17542 147.660 142.816 133.940 42.175 77.515 AC + BD --> A + B + CD "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
17541 147.660 142.816 133.940 42.175 77.515 AC + BD --> A + B + CD "OC1=C(C)C(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](N(=O)=O)C(C(=C1C)N(=O)=O)(C)O + [OH] mult{2} + [H] ^{-1} + [SHE]"
17531 33.972 35.258 32.322 0.000 32.322 AB + C --> AC + B "carbon dioxide theory{pspw} xc{pbe} + [H] theory{pspw} xc{pbe} --> [C][O] theory{pspw} xc{pbe} + [OH] theory{pspw} xc{pbe}"
17399 -11.930 -10.484 -3.567 0.132 -3.435 AB + CD --> AD + BC "C1COCCO1 + [OH] --> OCCOCC[O]"
17398 -11.930 -10.484 -3.567 0.132 -3.435 AB + CD --> AD + BC "C1COCCO1 + [OH] --> OCCOCC[O]"
17397 -11.930 -10.484 -3.567 0.132 -3.435 AB + CD --> AD + BC "C1COCCO1 + [OH] --> OCCOCC[O]"
17396 -11.930 -10.484 -3.567 0.132 -3.435 AB + CD --> AD + BC "C1COCCO1 + [OH] --> OCCOCC[O]"
17323 38.344 37.994 35.733 -0.334 35.399 AB + C --> AC + B "Cl\C=C\Cl + [OH] --> ClC=[CH] + ClO"
17322 343.697 345.058 346.698 -124.920 221.778 AB + C --> AC + B "Cl/C=C/Cl + [OH] mult{2} --> OC=CCl ^{-1} mult{2} + [Cl] ^{1}"
17321 9.878 9.569 5.715 4.166 9.881 AB + C --> AC + B "Cl(Cl)C=C/Cl + [OH] --> Cl(Cl)C=[CH] + ClO"
17320 38.517 38.110 35.778 0.239 36.017 AB + C --> AC + B "Cl\C=C/Cl + [OH] --> ClC=[CH] + ClO"
17319 36.253 36.991 34.485 0.250 34.735 AB + C --> AC + B "ClC=C(Cl)Cl xc{m06-2x} + [OH] xc{m06-2x} --> Cl/[C]=C\Cl xc{m06-2x} + OCl xc{m06-2x}"
17318 35.814 36.502 33.969 0.182 34.151 AB + C --> AC + B "ClC=C(Cl)Cl xc{pbe0} + [OH] xc{pbe0} --> Cl/[C]=C\Cl xc{pbe0} + OCl xc{pbe0}"
17317 29.326 29.930 27.371 0.056 27.426 AB + C --> AC + B "ClC=C(Cl)Cl xc{pbe} + [OH] xc{pbe} --> Cl/[C]=C\Cl xc{pbe} + OCl xc{pbe}"
17316 41.658 41.667 39.331 0.065 39.396 AB + C --> AC + B "ClC=C(Cl)Cl xc{m06-2x} + [OH] xc{m06-2x} --> ClC(=[CH])Cl xc{m06-2x} + OCl xc{m06-2x}"
17315 42.286 42.164 39.826 -0.025 39.801 AB + C --> AC + B "ClC=C(Cl)Cl xc{pbe0} + [OH] xc{pbe0} --> ClC(=[CH])Cl xc{pbe0} + OCl xc{pbe0}"
17314 36.195 35.908 33.499 -0.073 33.427 AB + C --> AC + B "ClC=C(Cl)Cl xc{pbe} + [OH] xc{pbe} --> ClC(=[CH])Cl xc{pbe} + OCl xc{pbe}"
17313 32.227 32.836 30.270 0.184 30.454 AB + C --> AC + B "ClC=C(Cl)Cl + [OH] --> Cl/[C]=C\Cl + OCl"
17312 38.745 38.501 36.120 -0.004 36.116 AB + C --> AC + B "ClC=C(Cl)Cl + [OH] --> ClC(=[CH])Cl + OCl"
17311 -8.661 -8.017 -9.809 -2.016 -11.825 AB + C --> AC + B "Cl/C=C(Cl)/Cl + [OH] --> Cl/[C]=C(Cl)/Cl + O"
17309 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17308 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17307 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17306 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17305 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17304 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17303 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17302 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17301 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17300 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17299 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17298 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17297 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17296 385.069 377.553 370.959 -211.327 61.032 AC + BD --> A + B + CD "COc1ccc(cc1O)S + [OH-] ^{-1} --> COc1ccc(cc1[O])S ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17148 83.443 83.269 84.988 -54.530 30.458 AB + C --> AC + B "SC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + water --> S[C]1C=C([N](=O)O)C(C(=C1)N(=O)=O)(C)O + [OH] ^{-1}"
17139 83.667 83.483 84.882 -53.844 31.039 AB + C --> AC + B "SC1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + water --> SC1=C[C](C(C(=C1)N([O])O)(C)O)N(=O)=O + [OH] ^{-1}"
17079 79.824 76.943 65.324 -54.153 11.171 AB + C --> AC + B "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C(C)[C]([CH]C(=[CH2]1)N(=O)=O)N(=O)=O + [OH] ^{-1}"
17051 117.222 113.029 102.561 -52.387 50.174 AB --> A + B "O=N(=[OH])C1=CC(=C([C](C1C)N(=O)=O)[O])N(=O)=O ^{-1} --> O=NC1=C[C](N(=O)=O)C(=O)[C](C1C)N(=O)=O + [OH] ^{-1}"
17050 117.222 113.029 102.561 -52.387 50.174 AB --> A + B "O=N(=[OH])C1=CC(=C([C](C1C)N(=O)=O)[O])N(=O)=O ^{-1} --> O=NC1=C[C](N(=O)=O)C(=O)[C](C1C)N(=O)=O + [OH] ^{-1}"
17044 384.801 377.296 369.561 -211.214 59.748 AC + BD --> A + B + CD "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17043 384.801 377.296 369.561 -211.214 59.748 AC + BD --> A + B + CD "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17042 384.801 377.296 369.561 -211.214 59.748 AC + BD --> A + B + CD "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17041 384.801 377.296 369.561 -211.214 59.748 AC + BD --> A + B + CD "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17040 384.801 377.296 369.561 -211.214 59.748 AC + BD --> A + B + CD "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17039 384.801 377.296 369.561 -211.214 59.748 AC + BD --> A + B + CD "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17038 384.801 377.296 369.561 -211.214 59.748 AC + BD --> A + B + CD "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17037 384.801 377.296 369.561 -211.214 59.748 AC + BD --> A + B + CD "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17036 384.801 377.296 369.561 -211.214 59.748 AC + BD --> A + B + CD "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17035 384.801 377.296 369.561 -211.214 59.748 AC + BD --> A + B + CD "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17034 384.801 377.296 369.561 -211.214 59.748 AC + BD --> A + B + CD "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
17033 384.801 377.296 369.561 -211.214 59.748 AC + BD --> A + B + CD "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> COc1ccc(cc1N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14734 136.890 131.804 123.837 42.188 67.425 AC + BD --> A + B + CD "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
14733 136.890 131.804 123.837 42.188 67.425 AC + BD --> A + B + CD "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
14732 136.890 131.804 123.837 42.188 67.425 AC + BD --> A + B + CD "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
14731 136.890 131.804 123.837 42.188 67.425 AC + BD --> A + B + CD "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
14730 136.890 131.804 123.837 42.188 67.425 AC + BD --> A + B + CD "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
14729 136.890 131.804 123.837 42.188 67.425 AC + BD --> A + B + CD "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
14728 136.890 131.804 123.837 42.188 67.425 AC + BD --> A + B + CD "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
14727 136.890 131.804 123.837 42.188 67.425 AC + BD --> A + B + CD "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
14726 136.890 131.804 123.837 42.188 67.425 AC + BD --> A + B + CD "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
14725 136.890 131.804 123.837 42.188 67.425 AC + BD --> A + B + CD "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
14724 136.890 131.804 123.837 42.188 67.425 AC + BD --> A + B + CD "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
14723 136.890 131.804 123.837 42.188 67.425 AC + BD --> A + B + CD "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
14722 136.890 131.804 123.837 42.188 67.425 AC + BD --> A + B + CD "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
14721 136.890 131.804 123.837 42.188 67.425 AC + BD --> A + B + CD "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1=CC=C([CH](=C1N(=O)=O)O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
14609 379.956 372.616 364.722 -213.459 52.663 AC + BD --> A + B + CD "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14608 379.956 372.616 364.722 -213.459 52.663 AC + BD --> A + B + CD "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14607 379.956 372.616 364.722 -213.459 52.663 AC + BD --> A + B + CD "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14606 379.956 372.616 364.722 -213.459 52.663 AC + BD --> A + B + CD "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14605 379.956 372.616 364.722 -213.459 52.663 AC + BD --> A + B + CD "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14604 379.956 372.616 364.722 -213.459 52.663 AC + BD --> A + B + CD "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14603 379.956 372.616 364.722 -213.459 52.663 AC + BD --> A + B + CD "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14602 379.956 372.616 364.722 -213.459 52.663 AC + BD --> A + B + CD "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14601 379.956 372.616 364.722 -213.459 52.663 AC + BD --> A + B + CD "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14600 379.956 372.616 364.722 -213.459 52.663 AC + BD --> A + B + CD "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14599 379.956 372.616 364.722 -213.459 52.663 AC + BD --> A + B + CD "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14598 379.956 372.616 364.722 -213.459 52.663 AC + BD --> A + B + CD "Sc1ccc(c(c1)N(=O)=O)O + hydroxide ^{-1} --> Sc1ccc(c(c1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14489 186.761 180.589 171.037 54.545 126.983 ABCD + E --> A + BC + DE "O=N(=O)[C]1C(C)C(=[CH](C(=C1O)N(=O)=O)O)N(=O)=O ^{-2} + hydroxide ^{-1} --> O=N(=O)[C]1C(C)[C](N(=O)=O)C(=C(C1O)N(=O)=O)[O] mult{2} + [OH] ^{-1} + [H] ^{-1} + [SHE]"
14488 186.761 180.589 171.037 54.545 126.983 ABCD + E --> A + BC + DE "O=N(=O)[C]1C(C)C(=[CH](C(=C1O)N(=O)=O)O)N(=O)=O ^{-2} + hydroxide ^{-1} --> O=N(=O)[C]1C(C)[C](N(=O)=O)C(=C(C1O)N(=O)=O)[O] mult{2} + [OH] ^{-1} + [H] ^{-1} + [SHE]"
14459 44.783 44.388 34.142 -44.595 -10.453 AB --> A + B "COC1([O])[CH2]=[CH2][CH](=[CH]=C1[N](=O)O)N(=O)=O ^{-1} mult{2} --> COC1([O])C(=[CH]=[CH]2[CH2]=[CH]31#[O](=N2=O)[H]3)[N]#[O] mult{2} + [OH] ^{-1}"
14458 44.783 44.388 34.142 -44.595 -10.453 AB --> A + B "COC1([O])[CH2]=[CH2][CH](=[CH]=C1[N](=O)O)N(=O)=O ^{-1} mult{2} --> COC1([O])C(=[CH]=[CH]2[CH2]=[CH]31#[O](=N2=O)[H]3)[N]#[O] mult{2} + [OH] ^{-1}"
14433 392.084 388.108 387.929 -138.363 249.566 AB + C --> AC + B "TNT + water --> O[N](=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C ^{-1} + [OH] ^{1}"
14363 394.785 387.107 379.625 -212.449 68.576 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14362 394.785 387.107 379.625 -212.449 68.576 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14361 394.785 387.107 379.625 -212.449 68.576 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14360 394.785 387.107 379.625 -212.449 68.576 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14359 394.785 387.107 379.625 -212.449 68.576 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14358 394.785 387.107 379.625 -212.449 68.576 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14357 394.785 387.107 379.625 -212.449 68.576 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14356 394.785 387.107 379.625 -212.449 68.576 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14355 394.785 387.107 379.625 -212.449 68.576 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14354 394.785 387.107 379.625 -212.449 68.576 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14353 394.785 387.107 379.625 -212.449 68.576 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14352 394.785 387.107 379.625 -212.449 68.576 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14351 394.785 387.107 379.625 -212.449 68.576 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
14350 394.785 387.107 379.625 -212.449 68.576 AC + BD --> A + B + CD "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1ccc(cc1[O])O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13847 374.473 366.934 359.087 -208.412 52.075 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13846 374.473 366.934 359.087 -208.412 52.075 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13845 374.473 366.934 359.087 -208.412 52.075 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13844 374.473 366.934 359.087 -208.412 52.075 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13843 374.473 366.934 359.087 -208.412 52.075 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13842 374.473 366.934 359.087 -208.412 52.075 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13841 374.473 366.934 359.087 -208.412 52.075 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13840 374.473 366.934 359.087 -208.412 52.075 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13839 374.473 366.934 359.087 -208.412 52.075 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13838 374.473 366.934 359.087 -208.412 52.075 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13837 374.473 366.934 359.087 -208.412 52.075 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13836 374.473 366.934 359.087 -208.412 52.075 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13795 377.790 370.285 362.519 -210.344 53.574 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13794 377.790 370.285 362.519 -210.344 53.574 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13793 377.790 370.285 362.519 -210.344 53.574 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13792 377.790 370.285 362.519 -210.344 53.574 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13791 377.790 370.285 362.519 -210.344 53.574 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13790 377.790 370.285 362.519 -210.344 53.574 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13789 377.790 370.285 362.519 -210.344 53.574 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13788 377.790 370.285 362.519 -210.344 53.574 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13787 377.790 370.285 362.519 -210.344 53.574 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13786 377.790 370.285 362.519 -210.344 53.574 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13785 377.790 370.285 362.519 -210.344 53.574 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13784 377.790 370.285 362.519 -210.344 53.574 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13453 388.935 381.473 373.745 -207.958 67.187 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13452 388.935 381.473 373.745 -207.958 67.187 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13451 388.935 381.473 373.745 -207.958 67.187 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13450 388.935 381.473 373.745 -207.958 67.187 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13449 388.935 381.473 373.745 -207.958 67.187 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13448 388.935 381.473 373.745 -207.958 67.187 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13447 388.935 381.473 373.745 -207.958 67.187 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13446 388.935 381.473 373.745 -207.958 67.187 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13445 388.935 381.473 373.745 -207.958 67.187 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13444 388.935 381.473 373.745 -207.958 67.187 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13443 388.935 381.473 373.745 -207.958 67.187 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13442 388.935 381.473 373.745 -207.958 67.187 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13441 388.935 381.473 373.745 -207.958 67.187 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13440 388.935 381.473 373.745 -207.958 67.187 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13439 388.935 381.473 373.745 -207.958 67.187 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13438 388.935 381.473 373.745 -207.958 67.187 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13437 388.935 381.473 373.745 -207.958 67.187 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13436 388.935 381.473 373.745 -207.958 67.187 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13435 388.935 381.473 373.745 -207.958 67.187 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13434 388.935 381.473 373.745 -207.958 67.187 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> [O]c1cccc2c1c(=O)c1c(o2)c(O)ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13432 196.690 192.675 186.478 27.328 115.207 AC + BD --> A + B + CD "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
13431 196.690 192.675 186.478 27.328 115.207 AC + BD --> A + B + CD "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
13430 196.690 192.675 186.478 27.328 115.207 AC + BD --> A + B + CD "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
13429 196.690 192.675 186.478 27.328 115.207 AC + BD --> A + B + CD "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
13428 196.690 192.675 186.478 27.328 115.207 AC + BD --> A + B + CD "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
13427 196.690 192.675 186.478 27.328 115.207 AC + BD --> A + B + CD "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
13426 196.690 192.675 186.478 27.328 115.207 AC + BD --> A + B + CD "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
13425 196.690 192.675 186.478 27.328 115.207 AC + BD --> A + B + CD "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
13424 196.690 192.675 186.478 27.328 115.207 AC + BD --> A + B + CD "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
13423 196.690 192.675 186.478 27.328 115.207 AC + BD --> A + B + CD "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
13422 196.690 192.675 186.478 27.328 115.207 AC + BD --> A + B + CD "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
13421 196.690 192.675 186.478 27.328 115.207 AC + BD --> A + B + CD "O=N(=O)[CH]1=[CH]=C(O)C(=C)C(=C1)N(=O)=O ^{-1} mult{2} + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=O)C(=C([CH]1)N(=O)=O)[CH2] mult{2} + [OH] mult{2} + [H] ^{-1} + [SHE]"
13412 393.378 385.869 377.971 -209.937 69.434 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13411 393.378 385.869 377.971 -209.937 69.434 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13410 393.378 385.869 377.971 -209.937 69.434 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13409 393.378 385.869 377.971 -209.937 69.434 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13408 393.378 385.869 377.971 -209.937 69.434 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13407 393.378 385.869 377.971 -209.937 69.434 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13406 393.378 385.869 377.971 -209.937 69.434 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13405 393.378 385.869 377.971 -209.937 69.434 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13404 393.378 385.869 377.971 -209.937 69.434 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13403 393.378 385.869 377.971 -209.937 69.434 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13402 393.378 385.869 377.971 -209.937 69.434 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13401 393.378 385.869 377.971 -209.937 69.434 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13400 393.378 385.869 377.971 -209.937 69.434 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13399 393.378 385.869 377.971 -209.937 69.434 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13398 393.378 385.869 377.971 -209.937 69.434 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13397 393.378 385.869 377.971 -209.937 69.434 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13396 393.378 385.869 377.971 -209.937 69.434 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13395 393.378 385.869 377.971 -209.937 69.434 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13392 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13391 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13390 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13389 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13388 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13387 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13386 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13385 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13384 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13383 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13382 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13381 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13380 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13379 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13378 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
13377 396.449 388.916 381.213 -212.137 70.476 AC + BD --> A + B + CD "Oc1cccc2c1c(=O)c1c(o2)c(O)ccc1O + hydroxide ^{-1} --> Oc1cccc2c1c(=O)c1c(o2)c([O])ccc1O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
12715 370.339 362.992 355.611 -201.132 55.879 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
12714 370.339 362.992 355.611 -201.132 55.879 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
12713 370.339 362.992 355.611 -201.132 55.879 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
12712 370.339 362.992 355.611 -201.132 55.879 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
12711 370.339 362.992 355.611 -201.132 55.879 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
12710 370.339 362.992 355.611 -201.132 55.879 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
12709 370.339 362.992 355.611 -201.132 55.879 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
12708 370.339 362.992 355.611 -201.132 55.879 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
12707 370.339 362.992 355.611 -201.132 55.879 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
12706 370.339 362.992 355.611 -201.132 55.879 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1C)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11608 95.497 89.143 79.359 0.403 79.762 AB --> A + B "CO xc{pbe0} --> [CH3] xc{pbe0} + [OH] xc{pbe0}"
11607 95.497 89.143 79.359 0.403 79.762 AB --> A + B "CO xc{pbe0} --> [CH3] xc{pbe0} + [OH] xc{pbe0}"
11604 367.201 359.901 352.429 -198.767 55.062 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11603 367.201 359.901 352.429 -198.767 55.062 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11602 367.201 359.901 352.429 -198.767 55.062 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11601 367.201 359.901 352.429 -198.767 55.062 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11600 367.201 359.901 352.429 -198.767 55.062 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11599 367.201 359.901 352.429 -198.767 55.062 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11598 367.201 359.901 352.429 -198.767 55.062 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11597 367.201 359.901 352.429 -198.767 55.062 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11596 367.201 359.901 352.429 -198.767 55.062 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11595 367.201 359.901 352.429 -198.767 55.062 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> O=N(=O)c1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
11282 95.875 89.444 79.561 0.000 79.561 AB --> A + B "CO theory{pspw} xc{pbe} --> [CH3] theory{pspw} xc{pbe} + [OH] theory{pspw} xc{pbe}"
11281 95.875 89.444 79.561 0.000 79.561 AB --> A + B "CO theory{pspw} xc{pbe} --> [CH3] theory{pspw} xc{pbe} + [OH] theory{pspw} xc{pbe}"
10883 155.568 150.456 142.499 48.603 92.502 AC + BD --> A + B + CD "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
10882 155.568 150.456 142.499 48.603 92.502 AC + BD --> A + B + CD "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
10881 155.568 150.456 142.499 48.603 92.502 AC + BD --> A + B + CD "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
10880 155.568 150.456 142.499 48.603 92.502 AC + BD --> A + B + CD "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
10879 155.568 150.456 142.499 48.603 92.502 AC + BD --> A + B + CD "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
10878 155.568 150.456 142.499 48.603 92.502 AC + BD --> A + B + CD "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
10877 155.568 150.456 142.499 48.603 92.502 AC + BD --> A + B + CD "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
10876 155.568 150.456 142.499 48.603 92.502 AC + BD --> A + B + CD "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
10875 155.568 150.456 142.499 48.603 92.502 AC + BD --> A + B + CD "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
10874 155.568 150.456 142.499 48.603 92.502 AC + BD --> A + B + CD "O[C]1C=CC(=O)C(=C1)N(=O)=O ^{-1} + hydroxide ^{-1} --> [O]C1=C[C](C(=O)C=C1)[N](=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
10388 393.790 386.163 378.640 -218.205 61.835 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
10387 393.790 386.163 378.640 -218.205 61.835 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
10386 393.790 386.163 378.640 -218.205 61.835 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
10385 393.790 386.163 378.640 -218.205 61.835 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
10384 393.790 386.163 378.640 -218.205 61.835 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
10383 393.790 386.163 378.640 -218.205 61.835 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
10382 393.790 386.163 378.640 -218.205 61.835 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
10381 393.790 386.163 378.640 -218.205 61.835 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
10380 393.790 386.163 378.640 -218.205 61.835 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
10379 393.790 386.163 378.640 -218.205 61.835 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
10378 393.790 386.163 378.640 -218.205 61.835 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
10377 393.790 386.163 378.640 -218.205 61.835 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
10376 393.790 386.163 378.640 -218.205 61.835 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
10375 393.790 386.163 378.640 -218.205 61.835 AC + BD --> A + B + CD "COc1ccc(cc1O)O + [OH-] ^{-1} --> COc1ccc(cc1O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9705 378.289 371.007 363.650 -206.615 58.435 AC + BD --> A + B + CD "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9704 378.289 371.007 363.650 -206.615 58.435 AC + BD --> A + B + CD "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9703 378.289 371.007 363.650 -206.615 58.435 AC + BD --> A + B + CD "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9702 378.289 371.007 363.650 -206.615 58.435 AC + BD --> A + B + CD "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9701 378.289 371.007 363.650 -206.615 58.435 AC + BD --> A + B + CD "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9700 378.289 371.007 363.650 -206.615 58.435 AC + BD --> A + B + CD "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9699 378.289 371.007 363.650 -206.615 58.435 AC + BD --> A + B + CD "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9698 378.289 371.007 363.650 -206.615 58.435 AC + BD --> A + B + CD "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9697 378.289 371.007 363.650 -206.615 58.435 AC + BD --> A + B + CD "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9696 378.289 371.007 363.650 -206.615 58.435 AC + BD --> A + B + CD "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9695 378.289 371.007 363.650 -206.615 58.435 AC + BD --> A + B + CD "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9694 378.289 371.007 363.650 -206.615 58.435 AC + BD --> A + B + CD "Oc1cc(S)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(S)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9686 389.498 381.479 373.075 -216.513 57.962 AC + BD --> A + B + CD "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9685 389.498 381.479 373.075 -216.513 57.962 AC + BD --> A + B + CD "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9684 389.498 381.479 373.075 -216.513 57.962 AC + BD --> A + B + CD "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9683 389.498 381.479 373.075 -216.513 57.962 AC + BD --> A + B + CD "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9682 389.498 381.479 373.075 -216.513 57.962 AC + BD --> A + B + CD "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9681 389.498 381.479 373.075 -216.513 57.962 AC + BD --> A + B + CD "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9680 389.498 381.479 373.075 -216.513 57.962 AC + BD --> A + B + CD "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9679 389.498 381.479 373.075 -216.513 57.962 AC + BD --> A + B + CD "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9678 389.498 381.479 373.075 -216.513 57.962 AC + BD --> A + B + CD "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9677 389.498 381.479 373.075 -216.513 57.962 AC + BD --> A + B + CD "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9676 389.498 381.479 373.075 -216.513 57.962 AC + BD --> A + B + CD "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9675 389.498 381.479 373.075 -216.513 57.962 AC + BD --> A + B + CD "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9674 389.498 381.479 373.075 -216.513 57.962 AC + BD --> A + B + CD "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9673 389.498 381.479 373.075 -216.513 57.962 AC + BD --> A + B + CD "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> COC1=[CH]=[CH2][CH](=[CH]=C1[O])N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
9644 -17.611 -22.071 -23.896 0.000 -23.896 AB + C --> AC + B "[Fe+2] mult{5} theory{pspw4} + OO theory{pspw4} --> [Fe+2][OH] mult{4} theory{pspw4} + [OH] mult{2} theory{pspw4}"
9643 -21.126 -25.603 -24.042 27.745 3.703 AB + C --> AC + B "[Fe+2] mult{5} xc{b3lyp} + OO xc{b3lyp} --> [Fe+2][OH] mult{4} xc{b3lyp} + [OH] mult{2} xc{b3lyp}"
9638 48.660 50.114 47.153 -5.411 41.742 AB + C --> AC + B "carbon dioxide xc{lda} + [H] xc{lda} --> [C][O] xc{lda} + [OH] xc{lda}"
9634 28.970 30.555 27.585 -5.082 22.503 AB + C --> AC + B "carbon dioxide xc{pbe0} + [H] xc{pbe0} --> [C][O] xc{pbe0} + [OH] xc{pbe0}"
9633 22.303 23.904 20.927 -5.022 15.905 AB + C --> AC + B "carbon dioxide xc{m06-2x} + [H] xc{m06-2x} --> [C][O] xc{m06-2x} + [OH] xc{m06-2x}"
9632 33.972 34.964 27.722 0.000 27.722 AB + C --> AC + B "carbon dioxide theory{pspw} xc{pbe} + [H] theory{pspw} xc{pbe} --> [C][O] theory{pspw} xc{pbe} + [OH] theory{pspw} xc{pbe}"
9631 36.183 37.723 34.778 -5.113 29.665 AB + C --> AC + B "carbon dioxide xc{pbe} + [H] xc{pbe} --> [C][O] xc{pbe} + [OH] xc{pbe}"
9630 22.748 24.337 21.373 -4.942 16.431 AB + C --> AC + B "carbon dioxide + [H] --> [C][O] + [OH]"
8941 -7.369 -7.328 -5.892 28.182 22.290 AB + C --> AC + B "O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} + water --> O=N(=O)C1=C[C](N(=O)=O)C([C](C1O)N(=O)=[OH])(C)O ^{-1} + [OH] ^{-1}"
8288 379.024 371.474 362.660 -208.172 55.888 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
8287 379.024 371.474 362.660 -208.172 55.888 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
8286 379.024 371.474 362.660 -208.172 55.888 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
8285 379.024 371.474 362.660 -208.172 55.888 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
8284 379.024 371.474 362.660 -208.172 55.888 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
8283 379.024 371.474 362.660 -208.172 55.888 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
8282 379.024 371.474 362.660 -208.172 55.888 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
8281 379.024 371.474 362.660 -208.172 55.888 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
8280 379.024 371.474 362.660 -208.172 55.888 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
8279 379.024 371.474 362.660 -208.172 55.888 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
8278 379.024 371.474 362.660 -208.172 55.888 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
8277 379.024 371.474 362.660 -208.172 55.888 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> Oc1cc([O])c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
8055 391.769 387.784 387.559 -137.649 249.910 AB + C --> AC + B "TNT + water --> O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C ^{-1} + [OH] ^{1}"
8045 138.691 134.208 126.216 46.750 74.367 AC + BD --> A + B + CD "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
8044 138.691 134.208 126.216 46.750 74.367 AC + BD --> A + B + CD "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
8043 138.691 134.208 126.216 46.750 74.367 AC + BD --> A + B + CD "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
8042 138.691 134.208 126.216 46.750 74.367 AC + BD --> A + B + CD "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
8041 138.691 134.208 126.216 46.750 74.367 AC + BD --> A + B + CD "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
8040 138.691 134.208 126.216 46.750 74.367 AC + BD --> A + B + CD "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
8039 138.691 134.208 126.216 46.750 74.367 AC + BD --> A + B + CD "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
8038 138.691 134.208 126.216 46.750 74.367 AC + BD --> A + B + CD "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
8037 138.691 134.208 126.216 46.750 74.367 AC + BD --> A + B + CD "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
8036 138.691 134.208 126.216 46.750 74.367 AC + BD --> A + B + CD "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
8035 138.691 134.208 126.216 46.750 74.367 AC + BD --> A + B + CD "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
8034 138.691 134.208 126.216 46.750 74.367 AC + BD --> A + B + CD "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
8033 138.691 134.208 126.216 46.750 74.367 AC + BD --> A + B + CD "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
8032 138.691 134.208 126.216 46.750 74.367 AC + BD --> A + B + CD "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> COC1(O)C=C[C](C=C1N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
8028 -0.375 -0.119 -1.715 -3.491 -5.206 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH] --> COc1ccc(N(=O)=O)[c]c1N(=O)=O + O"
8027 -18.594 -19.130 -20.298 -2.420 -22.717 AB + C --> AC + B "COc1ccc(N(=O)=O)cc1N(=O)=O + [OH] --> [CH2]Oc1ccc(N(=O)=O)cc1N(=O)=O + O"
8018 384.497 379.055 371.005 -195.770 175.235 AB --> A + B "OO --> [OH] ^{-1} + [OH] ^{1}"
8000 9.532 5.024 -2.951 -95.104 0.545 AB --> A + B "OO + [SHE] --> [OH-] + [OH]"
7983 154.129 148.943 140.545 36.103 78.049 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=O)=O)C)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7982 154.129 148.943 140.545 36.103 78.049 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=O)=O)C)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7981 154.129 148.943 140.545 36.103 78.049 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=O)=O)C)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7980 154.129 148.943 140.545 36.103 78.049 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=O)=O)C)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7979 154.129 148.943 140.545 36.103 78.049 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=O)=O)C)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7978 154.129 148.943 140.545 36.103 78.049 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=O)=O)C)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7977 154.129 148.943 140.545 36.103 78.049 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=O)=O)C)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7976 154.129 148.943 140.545 36.103 78.049 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=O)=O)C)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7975 154.129 148.943 140.545 36.103 78.049 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=O)=O)C)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7974 154.129 148.943 140.545 36.103 78.049 AC + BD --> A + B + CD "O=N(=O)c1cc(O)c(c(c1C)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> [O]N(C1=[C](=C(C(=C)C(=C1)[O])N(=O)=O)C)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7950 50.258 45.689 37.702 -0.724 36.978 AB --> A + B "OO --> [OH] mult{2} + [OH] mult{2}"
7805 382.341 374.826 366.091 -210.104 57.387 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7804 382.341 374.826 366.091 -210.104 57.387 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7803 382.341 374.826 366.091 -210.104 57.387 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7802 382.341 374.826 366.091 -210.104 57.387 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7801 382.341 374.826 366.091 -210.104 57.387 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7800 382.341 374.826 366.091 -210.104 57.387 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7799 382.341 374.826 366.091 -210.104 57.387 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7798 382.341 374.826 366.091 -210.104 57.387 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7797 382.341 374.826 366.091 -210.104 57.387 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7796 382.341 374.826 366.091 -210.104 57.387 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7795 382.341 374.826 366.091 -210.104 57.387 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7794 382.341 374.826 366.091 -210.104 57.387 AC + BD --> A + B + CD "Oc1cc(O)c(c(c1)N(=O)=O)C + hydroxide ^{-1} --> [O]c1cc(O)c(c(c1)N(=O)=O)C ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7585 97.378 96.930 98.538 -58.213 40.325 AB + C --> AC + B "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + water --> [O][N](=O)C1=CC(=C[C](C1(C)O)N(=O)=[OH])N(=O)=O + [OH] ^{-1}"
7559 -3.431 -3.310 -1.514 26.979 25.465 AB + C --> AC + B "O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} + water --> O=N(=O)C1=C[C](N(=O)=O)C([C](C1O)N(=O)=[OH])(C)O ^{-1} + [OH] ^{-1}"
7557 20.268 20.052 21.801 15.136 36.937 AB + C --> AC + B "O=N(=O)C1=[CH](O)[C](C(C(=C1)N(=O)=O)(C)O)[N](=O)[O] ^{-2} + water --> O=N(=[OH])C1=C[C](N(=O)=O)C([C](C1O)N(=O)=O)(C)O ^{-1} + [OH] ^{-1}"
7550 137.285 131.473 123.907 63.080 88.387 AC + BD --> A + B + CD "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
7549 137.285 131.473 123.907 63.080 88.387 AC + BD --> A + B + CD "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
7548 137.285 131.473 123.907 63.080 88.387 AC + BD --> A + B + CD "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
7547 137.285 131.473 123.907 63.080 88.387 AC + BD --> A + B + CD "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
7546 137.285 131.473 123.907 63.080 88.387 AC + BD --> A + B + CD "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
7545 137.285 131.473 123.907 63.080 88.387 AC + BD --> A + B + CD "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
7544 137.285 131.473 123.907 63.080 88.387 AC + BD --> A + B + CD "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
7543 137.285 131.473 123.907 63.080 88.387 AC + BD --> A + B + CD "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
7542 137.285 131.473 123.907 63.080 88.387 AC + BD --> A + B + CD "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
7541 137.285 131.473 123.907 63.080 88.387 AC + BD --> A + B + CD "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
7540 137.285 131.473 123.907 63.080 88.387 AC + BD --> A + B + CD "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
7539 137.285 131.473 123.907 63.080 88.387 AC + BD --> A + B + CD "Oc1c[c]ccc1 ^{-1} + hydroxide ^{-1} --> [O]c1c[c]ccc1 + [OH] mult{2} + [H] ^{-1} + [SHE]"
7536 100.003 96.494 85.370 -60.097 25.272 AB + CD --> AD + BC "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> O=N(=O)[C]1[CH]C(=CC(=C1C)[O])[N](=O)O + [OH] ^{-1}"
7535 100.003 96.494 85.370 -60.097 25.272 AB + CD --> AD + BC "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> O=N(=O)[C]1[CH]C(=CC(=C1C)[O])[N](=O)O + [OH] ^{-1}"
7534 100.003 96.494 85.370 -60.097 25.272 AB + CD --> AD + BC "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> O=N(=O)[C]1[CH]C(=CC(=C1C)[O])[N](=O)O + [OH] ^{-1}"
7533 100.003 96.494 85.370 -60.097 25.272 AB + CD --> AD + BC "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> O=N(=O)[C]1[CH]C(=CC(=C1C)[O])[N](=O)O + [OH] ^{-1}"
7490 179.965 174.115 165.237 33.311 99.948 AC + BD --> A + B + CD "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=C[CH]C(=O)C(=C1)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7489 179.965 174.115 165.237 33.311 99.948 AC + BD --> A + B + CD "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=C[CH]C(=O)C(=C1)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7488 179.965 174.115 165.237 33.311 99.948 AC + BD --> A + B + CD "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=C[CH]C(=O)C(=C1)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7487 179.965 174.115 165.237 33.311 99.948 AC + BD --> A + B + CD "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=C[CH]C(=O)C(=C1)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7486 179.965 174.115 165.237 33.311 99.948 AC + BD --> A + B + CD "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=C[CH]C(=O)C(=C1)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7485 179.965 174.115 165.237 33.311 99.948 AC + BD --> A + B + CD "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=C[CH]C(=O)C(=C1)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7484 179.965 174.115 165.237 33.311 99.948 AC + BD --> A + B + CD "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=C[CH]C(=O)C(=C1)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7483 179.965 174.115 165.237 33.311 99.948 AC + BD --> A + B + CD "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=C[CH]C(=O)C(=C1)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7482 179.965 174.115 165.237 33.311 99.948 AC + BD --> A + B + CD "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=C[CH]C(=O)C(=C1)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7481 179.965 174.115 165.237 33.311 99.948 AC + BD --> A + B + CD "O=N(=O)c1ccc(c(c1)O)[O] ^{-1} + hydroxide ^{-1} --> [O][N](=O)C1=C[CH]C(=O)C(=C1)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7341 129.892 124.504 116.723 35.337 53.459 AC + BD --> A + B + CD "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7340 129.892 124.504 116.723 35.337 53.459 AC + BD --> A + B + CD "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7339 129.892 124.504 116.723 35.337 53.459 AC + BD --> A + B + CD "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7338 129.892 124.504 116.723 35.337 53.459 AC + BD --> A + B + CD "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7337 129.892 124.504 116.723 35.337 53.459 AC + BD --> A + B + CD "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7336 129.892 124.504 116.723 35.337 53.459 AC + BD --> A + B + CD "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7335 129.892 124.504 116.723 35.337 53.459 AC + BD --> A + B + CD "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7334 129.892 124.504 116.723 35.337 53.459 AC + BD --> A + B + CD "O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} + hydroxide ^{-1} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)[O] + [OH] mult{2} + [H] ^{-1} + [SHE]"
7315 -53.131 -52.446 -54.105 -1.381 -55.486 AB + C --> AC + B "ON(O)c1ccccc1 + [OH] --> ON([O])c1ccccc1 + O"
7313 422.220 412.732 394.652 -251.777 44.275 AC + BD --> A + B + CD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7312 422.220 412.732 394.652 -251.777 44.275 AC + BD --> A + B + CD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7311 422.220 412.732 394.652 -251.777 44.275 AC + BD --> A + B + CD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7310 422.220 412.732 394.652 -251.777 44.275 AC + BD --> A + B + CD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7309 422.220 412.732 394.652 -251.777 44.275 AC + BD --> A + B + CD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7308 422.220 412.732 394.652 -251.777 44.275 AC + BD --> A + B + CD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7307 422.220 412.732 394.652 -251.777 44.275 AC + BD --> A + B + CD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7306 422.220 412.732 394.652 -251.777 44.275 AC + BD --> A + B + CD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7305 422.220 412.732 394.652 -251.777 44.275 AC + BD --> A + B + CD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7304 422.220 412.732 394.652 -251.777 44.275 AC + BD --> A + B + CD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
7303 -48.856 -47.841 -49.529 8.525 -41.004 AB + C --> AC + B "COc1ccc(cc1N(=O)=O)N(=O)=O + [OH] --> COc1ccc(cc1O)N(=O)=O + [O][N][O]"
7294 -70.131 -68.318 -68.978 -2.228 -71.206 AB + CD --> AD + BC "[OH] + ON([O])c1ccccc1 --> O=N(=O)c1ccccc1 + O"
7293 -70.131 -68.318 -68.978 -2.228 -71.206 AB + CD --> AD + BC "[OH] + ON([O])c1ccccc1 --> O=N(=O)c1ccccc1 + O"
7292 -70.131 -68.318 -68.978 -2.228 -71.206 AB + CD --> AD + BC "[OH] + ON([O])c1ccccc1 --> O=N(=O)c1ccccc1 + O"
7291 -70.131 -68.318 -68.978 -2.228 -71.206 AB + CD --> AD + BC "[OH] + ON([O])c1ccccc1 --> O=N(=O)c1ccccc1 + O"
7279 92.986 86.730 76.986 0.602 77.588 AB --> A + B "CO --> [CH3] + [OH]"
7278 92.986 86.730 76.986 0.602 77.588 AB --> A + B "CO --> [CH3] + [OH]"
7277 235.416 232.097 224.266 -365.038 -42.171 AB --> A + B "OO ^{-2} + [SHE] --> [OH] mult{2} + [OH] ^{-3}"
7269 8.355 5.965 -1.544 -2.898 -4.442 AB --> A + B "O-O mult{3} --> 2 [OH]"
7268 -5.470 -3.785 3.325 1.833 5.158 A + B --> AB "[OH] mult{2} + O --> [OH][OH2] mult[2]"
7263 8.443 4.620 -3.628 -95.265 -0.293 AB --> A + B "OO + [SHE] --> [OH-] + [OH]"
7260 -10.622 -7.855 -6.152 0.871 -5.281 AB + C --> AC + B "CCl + [OH] --> CO + [Cl]"
7224 49.169 45.285 37.025 -0.884 36.141 AB --> A + B "OO --> [OH] mult{2} + [OH] mult{2}"
7022 41.856 37.466 28.722 -1.943 26.780 AB --> A + B "methyl hydroperoxide --> C[O] + [OH]"
6989 122.612 115.697 109.510 4.330 113.841 AB --> A + B "Water --> [OH] + [H]"
6988 122.612 115.697 109.510 4.330 113.841 AB --> A + B "Water --> [OH] + [H]"
6974 431.530 422.229 403.290 -261.036 43.653 AC + BD --> A + B + CD "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6973 431.530 422.229 403.290 -261.036 43.653 AC + BD --> A + B + CD "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6972 431.530 422.229 403.290 -261.036 43.653 AC + BD --> A + B + CD "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6971 431.530 422.229 403.290 -261.036 43.653 AC + BD --> A + B + CD "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6970 431.530 422.229 403.290 -261.036 43.653 AC + BD --> A + B + CD "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6969 431.530 422.229 403.290 -261.036 43.653 AC + BD --> A + B + CD "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6968 431.530 422.229 403.290 -261.036 43.653 AC + BD --> A + B + CD "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6967 431.530 422.229 403.290 -261.036 43.653 AC + BD --> A + B + CD "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6966 431.530 422.229 403.290 -261.036 43.653 AC + BD --> A + B + CD "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6965 431.530 422.229 403.290 -261.036 43.653 AC + BD --> A + B + CD "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6887 323.460 318.526 306.779 -134.356 172.423 AB --> A + B "[O]c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C --> O=NC1=CC(=O)C=[C](=C1C)N(=O)=O ^{-1} + [OH] ^{1}"
6886 323.460 318.526 306.779 -134.356 172.423 AB --> A + B "[O]c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C --> O=NC1=CC(=O)C=[C](=C1C)N(=O)=O ^{-1} + [OH] ^{1}"
6794 368.068 361.930 350.434 -146.712 203.723 AB --> A + B "O=N(=O)c1ccc(c(c1)N(=[OH])=O)[O] --> O=NC1=CC(=CC=[C]1=O)N(=O)=O ^{-1} + [OH] ^{1}"
6793 368.068 361.930 350.434 -146.712 203.723 AB --> A + B "O=N(=O)c1ccc(c(c1)N(=[OH])=O)[O] --> O=NC1=CC(=CC=[C]1=O)N(=O)=O ^{-1} + [OH] ^{1}"
6718 94.054 91.289 79.312 -63.689 15.623 AB + C --> AC + B "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=[OH])[C]1C=CC(=C([CH]1)N(=O)=O)[O] + [OH] ^{-1}"
6698 431.530 422.229 403.290 -261.096 43.593 AC + BD --> A + B + CD "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6697 431.530 422.229 403.290 -261.096 43.593 AC + BD --> A + B + CD "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6696 431.530 422.229 403.290 -261.096 43.593 AC + BD --> A + B + CD "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6695 431.530 422.229 403.290 -261.096 43.593 AC + BD --> A + B + CD "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6694 431.530 422.229 403.290 -261.096 43.593 AC + BD --> A + B + CD "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6693 431.530 422.229 403.290 -261.096 43.593 AC + BD --> A + B + CD "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6692 431.530 422.229 403.290 -261.096 43.593 AC + BD --> A + B + CD "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6691 431.530 422.229 403.290 -261.096 43.593 AC + BD --> A + B + CD "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6690 431.530 422.229 403.290 -261.096 43.593 AC + BD --> A + B + CD "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6689 431.530 422.229 403.290 -261.096 43.593 AC + BD --> A + B + CD "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=O)=O)[O] ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6361 65.675 63.574 52.906 -56.221 -3.315 AB + CD --> AD + BC "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=[OH])=O)[O] + [OH] ^{-1}"
6360 65.675 63.574 52.906 -56.221 -3.315 AB + CD --> AD + BC "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=[OH])=O)[O] + [OH] ^{-1}"
6359 65.675 63.574 52.906 -56.221 -3.315 AB + CD --> AD + BC "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=[OH])=O)[O] + [OH] ^{-1}"
6358 65.675 63.574 52.906 -56.221 -3.315 AB + CD --> AD + BC "O=N(=O)C1=[CH](O)C(=C(C=C1)O)N(=O)=O ^{-1} --> O=N(=O)[C]1C=CC(=C([CH]1)N(=[OH])=O)[O] + [OH] ^{-1}"
6343 422.220 412.732 394.652 -251.837 44.216 AC + BD --> A + B + CD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6342 422.220 412.732 394.652 -251.837 44.216 AC + BD --> A + B + CD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6341 422.220 412.732 394.652 -251.837 44.216 AC + BD --> A + B + CD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6340 422.220 412.732 394.652 -251.837 44.216 AC + BD --> A + B + CD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6339 422.220 412.732 394.652 -251.837 44.216 AC + BD --> A + B + CD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6338 422.220 412.732 394.652 -251.837 44.216 AC + BD --> A + B + CD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6337 422.220 412.732 394.652 -251.837 44.216 AC + BD --> A + B + CD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6336 422.220 412.732 394.652 -251.837 44.216 AC + BD --> A + B + CD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6335 422.220 412.732 394.652 -251.837 44.216 AC + BD --> A + B + CD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6334 422.220 412.732 394.652 -251.837 44.216 AC + BD --> A + B + CD "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=O ^{-1} + [OH] mult{2} + [H] ^{1} + [SHE]"
6258 235.416 232.097 224.266 -365.098 -42.231 AB --> A + B "OO ^{-2} + [SHE] --> [OH] mult{2} + [OH] ^{-3}"
6242 335.657 329.989 319.485 -143.634 175.851 AB --> A + B "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C --> O=Nc1cc(cc(c1C)[N](=O)O)N(=O)=O ^{-1} + [OH] ^{1}"
6241 335.657 329.989 319.485 -143.634 175.851 AB --> A + B "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C --> O=Nc1cc(cc(c1C)[N](=O)O)N(=O)=O ^{-1} + [OH] ^{1}"
6199 -71.515 -68.631 -66.873 14.912 -51.961 AB + C --> AC + B "CC(Cl)(Cl)Cl + [OH] ^{-1} --> CC(Cl)(Cl)O + [Cl] ^{-1}"
5999 -48.155 -55.014 -64.645 0.484 -64.160 AB --> A + B "CO ^{-2} --> [CH3] ^{-1} + [OH] ^{-1}"
5998 -48.155 -55.014 -64.645 0.484 -64.160 AB --> A + B "CO ^{-2} --> [CH3] ^{-1} + [OH] ^{-1}"
5860 100.003 96.494 85.370 -60.097 25.272 AB + C --> AC + B "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> [O]C1=C[C]([CH]C(=C1C)N(=O)=O)N(=O)=[OH] + [OH] ^{-1}"
5857 466.747 458.706 448.939 -173.269 275.670 AB --> A + B "CO --> [CH3] ^{-1} + [OH] ^{1}"
5856 466.747 458.706 448.939 -173.269 275.670 AB --> A + B "CO --> [CH3] ^{-1} + [OH] ^{1}"
5688 135.798 130.840 120.080 37.510 157.590 AB --> A + B "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C ^{2} --> O=Nc1cc(cc(c1C)[N](=O)O)N(=O)=O ^{1} + [OH] ^{1}"
5687 135.798 130.840 120.080 37.510 157.590 AB --> A + B "O=N(=O)c1cc([N](=O)O)c(c(c1)N(=[OH])=O)C ^{2} --> O=Nc1cc(cc(c1C)[N](=O)O)N(=O)=O ^{1} + [OH] ^{1}"
5618 104.820 101.261 90.635 -57.885 32.750 AB + CD --> AD + BC "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> O=N(=O)C1=C[C]([O])C(=C([CH]1)N(=[OH])=O)C + [OH] ^{-1}"
5617 104.820 101.261 90.635 -57.885 32.750 AB + CD --> AD + BC "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> O=N(=O)C1=C[C]([O])C(=C([CH]1)N(=[OH])=O)C + [OH] ^{-1}"
5616 104.820 101.261 90.635 -57.885 32.750 AB + CD --> AD + BC "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> O=N(=O)C1=C[C]([O])C(=C([CH]1)N(=[OH])=O)C + [OH] ^{-1}"
5615 104.820 101.261 90.635 -57.885 32.750 AB + CD --> AD + BC "O[C]1C=C(N(=O)=O)C([C]([C]1C)N(=O)=O)O ^{-1} --> O=N(=O)C1=C[C]([O])C(=C([CH]1)N(=[OH])=O)C + [OH] ^{-1}"
5170 397.061 389.096 383.846 -348.206 35.639 AC + BD --> A + B + CD "[HH].O --> [OH] ^{-1} + [H][H] + [H] ^{1}"
5169 397.061 389.096 383.846 -348.206 35.639 AC + BD --> A + B + CD "[HH].O --> [OH] ^{-1} + [H][H] + [H] ^{1}"
5114 47.187 45.942 35.242 -49.147 -13.905 AB --> A + B "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> CO[C]1[CH]C=C(C=C1N(=O)=O)O + [OH] ^{-1}"
5113 47.187 45.942 35.242 -49.147 -13.905 AB --> A + B "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> CO[C]1[CH]C=C(C=C1N(=O)=O)O + [OH] ^{-1}"
5111 218.272 213.409 202.300 -38.572 163.728 AB --> A + B "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C ^{1} --> O=Nc1cc(cc(c1C)N(=O)=O)N(=O)=O + [OH] ^{1}"
5110 218.272 213.409 202.300 -38.572 163.728 AB --> A + B "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C ^{1} --> O=Nc1cc(cc(c1C)N(=O)=O)N(=O)=O + [OH] ^{1}"
5003 -152.504 -155.628 -163.439 6.321 -157.118 AB --> A + B "OO ^{-2} --> 2.00 [OH] ^{-1}"
4519 -70.131 -68.318 -68.979 -2.168 -71.146 AB + CD --> AD + BC "[OH] + ON([O])c1ccccc1 --> O=N(=O)c1ccccc1 + O"
4518 -70.131 -68.318 -68.979 -2.168 -71.146 AB + CD --> AD + BC "[OH] + ON([O])c1ccccc1 --> O=N(=O)c1ccccc1 + O"
4517 -70.131 -68.318 -68.979 -2.168 -71.146 AB + CD --> AD + BC "[OH] + ON([O])c1ccccc1 --> O=N(=O)c1ccccc1 + O"
3109 350.854 345.088 335.272 -139.497 195.774 AB --> A + B "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} --> O=Nc1cc(cc(c1C)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH] ^{1}"
3108 350.854 345.088 335.272 -139.497 195.774 AB --> A + B "O=N(=O)c1cc(N(=[OH])=O)c(c(c1)N(=O)=O)C mult{2} --> O=Nc1cc(cc(c1C)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH] ^{1}"
3033 -62.349 -59.329 -57.543 26.763 -30.780 AB + C --> AC + B "CBr xc{b3lyp} basis{6-311++G(2d,2p)} + [OH] ^{-1} xc{b3lyp} basis{6-311++G(2d,2p)} --> CO xc{b3lyp} basis{6-311++G(2d,2p)} + [Br] ^{-1} xc{b3lyp} basis{6-311++G(2d,2p)}"
2631 9.532 5.046 -2.920 -98.540 -2.860 AB --> A + B "OO solvation_type{COSMO-SMD} + SHE solvation_type{COSMO-SMD} --> [OH] solvation_type{COSMO-SMD} + [OH] ^{-1} solvation_type{COSMO-SMD}"
2603 -48.856 -47.841 -49.529 8.585 -40.944 AB + C --> AC + B "COc1ccc(cc1N(=O)=O)N(=O)=O + [OH] --> COc1ccc(cc1O)N(=O)=O + [O][N][O]"
2601 12.233 7.655 -0.299 0.000 98.301 AB --> A + B "OO theory{pspw4} + SHE theory{pspw4} --> [OH] ^{-1} theory{pspw4} + [OH] theory{pspw4}"
2596 8.443 4.620 -3.628 -95.325 -0.353 AB --> A + B "OO + [SHE] --> [OH-] + [OH]"
2570 47.720 42.808 32.745 0.000 32.745 AB --> A + B "methyl hydroperoxide theory{pspw4} --> C[O] theory{pspw4} + [OH] theory{pspw4}"
2569 41.856 37.466 28.722 -2.003 26.720 AB --> A + B "methyl hydroperoxide --> C[O] + [OH]"
2338 -56.151 -53.127 -51.201 0.000 -51.201 AB + C --> AC + B "CBr theory{pspw4} + [OH] ^{-1} theory{pspw4} --> CO theory{pspw4} + [Br] ^{-1} theory{pspw4}"
2112 292.443 289.549 282.620 -197.613 85.007 AB --> A + B "O[H][O] --> [OH] ^{-1} + [OH] ^{1}"
2012 122.562 116.282 106.456 0.000 106.456 AB --> A + B "CO theory{pspw4} xc{lda} --> [CH3] theory{pspw4} xc{lda} + [OH] theory{pspw4} xc{lda}"
2011 95.865 89.484 79.665 0.000 79.665 AB --> A + B "CO theory{pspw} xc{pbe} --> [CH3] theory{pspw} xc{pbe} + [OH] theory{pspw} xc{pbe}"
2010 95.885 89.487 79.641 0.000 79.641 AB --> A + B "CO theory{pspw4} xc{pbe} --> [CH3] theory{pspw4} xc{pbe} + [OH] theory{pspw4} xc{pbe}"
2009 95.497 89.142 79.377 0.403 79.780 AB --> A + B "CO xc{pbe0} --> [CH3] xc{pbe0} + [OH] xc{pbe0}"
2006 99.874 93.921 84.144 0.450 84.595 AB --> A + B "CO xc{pbe} --> [CH3] xc{pbe} + [OH] xc{pbe}"
1986 92.987 86.730 76.986 0.542 77.528 AB --> A + B "CO --> [CH3] + [OH]"
1805 122.612 115.697 109.510 4.270 113.781 AB --> A + B "Water --> [OH] + [H]"
1648 122.562 116.282 106.456 0.000 106.456 AB --> A + B "CO theory{pspw4} xc{lda} --> [CH3] theory{pspw4} xc{lda} + [OH] theory{pspw4} xc{lda}"
1647 95.497 89.142 79.377 0.403 79.780 AB --> A + B "CO xc{pbe0} --> [CH3] xc{pbe0} + [OH] xc{pbe0}"
1646 99.874 93.921 84.144 0.450 84.595 AB --> A + B "CO xc{pbe} --> [CH3] xc{pbe} + [OH] xc{pbe}"
1636 95.885 89.487 79.641 0.000 79.641 AB --> A + B "CO theory{pspw4} xc{pbe} --> [CH3] theory{pspw4} xc{pbe} + [OH] theory{pspw4} xc{pbe}"
1635 95.865 89.484 79.665 0.000 79.665 AB --> A + B "CO theory{pspw} xc{pbe} --> [CH3] theory{pspw} xc{pbe} + [OH] theory{pspw} xc{pbe}"
1634 92.987 86.730 76.986 0.542 77.528 AB --> A + B "CO --> [CH3] + [OH]"
1554 -10.622 -7.855 -6.152 0.931 -5.221 AB + C --> AC + B "CCl + [OH] --> CO + [Cl]"
1326 -70.131 -68.318 -68.979 -2.168 -71.146 AB + CD --> AD + BC "[OH] + ON([O])c1ccccc1 --> O=N(=O)c1ccccc1 + O"
1306 -53.131 -52.446 -54.105 -1.321 -55.426 AB + C --> AC + B "ON(O)c1ccccc1 + [OH] --> ON([O])c1ccccc1 + O"
1262 152.504 155.628 163.439 -6.321 157.118 A + B --> AB "[OH] ^{-1} + hydroxide ^{-1} --> OO ^{-2}"
1234 507.579 498.397 491.982 -138.878 353.104 AB + C --> AC + B "O.O --> [OH3] ^{-1} + [OH] ^{1}"
1233 292.443 289.549 282.620 -197.613 85.007 AB --> A + B "O[H][O] --> [OH] ^{-1} + [OH] ^{1}"
1232 383.409 378.651 370.328 -195.930 174.398 AB --> A + B "OO --> [OH] ^{-1} + [OH] ^{1}"
1223 -5.470 -3.785 3.325 1.893 5.218 A + B --> AB "[OH] mult{2} + O --> [OH][OH2] mult[2]"
1222 8.355 5.965 -1.544 -3.018 -4.562 AB --> A + B "O-O mult{3} --> 2 [OH]"
1147 -56.124 -53.531 -51.678 16.036 -35.641 AB + C --> AC + B "C(N)Cl + [OH] ^{-1} --> OCN + [Cl] ^{-1}"
1040 -56.137 -53.208 -51.422 0.000 -51.422 AB + C --> AC + B "CBr theory{pspw4} + [OH] ^{-1} theory{pspw4} --> CO theory{pspw4} + [Br] ^{-1} theory{pspw4}"
1039 -49.057 -49.352 -59.438 11.760 -47.677 ABCD + E --> A + BC + DE "ClCC(CCl)Cl + [OH] ^{-1} --> ClC/C=C\Cl + O + [Cl] ^{-1}"
800 -31.311 -31.556 -34.457 17.136 -17.321 AB + C --> AC + B "O=N(=O)C1=CC(=[C](C(=C1)N(=O)=O)(C)O)N(=O)=O ^{-1} + [OH] ^{-1} + [OH] ^{-1} + [OH] ^{-1} --> O[C]1C=C([N](=O)[O])C(C(=C1)N(=O)=O)(C)O ^{-1} + O=[N]=O ^{-1} + [OH] ^{-1} + [OH] ^{-1}"
780 -50.896 -48.714 -46.818 0.000 -46.818 AB + C --> AC + B "[SiH3]Cl theory{pspw4} + [OH] ^{-1} theory{pspw4} --> O[SiH3] theory{pspw4} + [Cl] ^{-1} theory{pspw4}"
759 49.169 45.285 37.025 -1.004 36.021 AB --> A + B "OO --> [OH] mult{2} + [OH] mult{2}"
756 122.612 115.697 109.510 4.270 113.781 AB --> A + B "Water --> [OH] + [H]"
476 -10.622 -7.848 -6.124 0.860 -5.264 AB + C --> AC + B "CCl + [OH] --> CO + [Cl]"
440 -56.107 -53.513 -51.755 15.151 -36.604 AB + C --> AC + B "CCCCl + [OH] ^{-1} --> CCCO + [Cl] ^{-1}"
400 -59.826 -59.501 -62.091 25.365 -36.726 AB + C --> AC + B "TNT + 2.00 hydroxide ^{-1} mult{1} --> CC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)O + [N](=O)=O ^{-1} mult{1} + [OH] ^{-1} mult{1}"
399 -75.582 -72.958 -62.183 60.210 -1.973 A + B --> AB "TNT + 2.00 hydroxide ^{-1} mult{1} --> CC=1C(=CC(=[C]([H])(C=1[N](=O)=O)O)[N](=O)=O)[N](=O)=O ^{-1} mult{1} + [OH] ^{-1} mult{1}"
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KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.