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Record Count: 438090
Id Cidd Fcv Redu Stoi Heat Of Formation Dipole Homo Lumo Charge
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31023 854151 1 O3C10H16 A3B10C16 -155.87 3.45 -9.98 0.52 0
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31024 854155 1 O3C10H16 A3B10C16 -156.81 3.75 -10.15 0.33 1
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31025 854171 1 NS2C10H10 AB2C10D10 44.85 4.11 0.0 0.0 0
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31026 854173 1 NCl2O2H9C15 AB2C2D9E15 -38.92 3.9 -9.58 -1.48 0
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31027 854175 1 NO4C11H13 AB4C11D13 -158.19 2.3 -10.37 -1.08 0
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31028 854176 1 OSN2C11H12 ABC2D11E12 -15.19 4.87 -9.32 -0.9 0
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31029 854181 1 NO5H11C12 AB5C11D12 -180.92 6.25 -10.37 -1.6 0
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31030 854184 1 NO5H11C12 AB5C11D12 -180.9 6.3 -10.36 -1.61 0
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31031 854191 1 BrNOC12H16 ABCD12E16 -41.98 3.87 -9.86 -0.61 0
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31032 854204 1 O2N5C11H17 A2B5C11D17 -71.49 7.1 -8.66 -0.33 0
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31033 854208 1 N2O3C7H14 A2B3C7D14 -155.24 6.27 -10.18 0.23 0
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31034 854214 1 FO5H11C14 AB5C11D14 -213.48 5.12 -9.35 -0.86 0
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31035 854215 1 ON3C14H15 AB3C14D15 56.08 7.64 -8.4 -1.39 0
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31036 854217 1 BrO5H9C15 AB5C9D15 -111.66 4.88 -9.4 -1.79 0
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31037 854219 1 NO5H17C18 AB5C17D18 -165.25 4.85 -9.16 -0.86 1
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31038 854234 1 N3H16C19 A3B16C19 105.46 5.13 0.0 0.0 0
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31039 854242 1 SO2N4C16H18 AB2C4D16E18 -42.1 5.38 -8.8 -0.67 0
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31040 854243 1 ClN2O3H13C17 AB2C3D13E17 -90.19 3.21 -9.19 -0.96 0
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31041 854248 1 NOCl2H11C14 ABC2D11E14 -18.51 3.18 -8.8 -1.06 0
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31042 854251 1 NSO3C14H15 ABC3D14E15 -66.86 6.23 -8.87 -0.6 0
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31043 854262 1 SO2N4C17H22 AB2C4D17E22 -0.85 9.67 -8.43 -0.76 0
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31044 854270 1 NSO4C11H15 ABC4D11E15 -172.04 5.4 -9.84 -0.44 0
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31045 854275 1 NSO2C19H19 ABC2D19E19 -28.75 5.2 -8.61 -0.45 0
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31046 854281 1 ON2H18C20 AB2C18D20 32.51 5.87 -7.83 -0.41 0
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31047 854293 1 FON3C20H20 ABC3D20E20 -12.58 6.97 -8.46 -0.21 0
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31048 854296 1 O3C14H16 A3B14C16 -113.99 5.92 -8.93 -0.75 0
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31049 854297 1 ON3C7H11 AB3C7D11 -23.17 5.74 -8.8 0.59 0
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31050 854298 1 BrNOH14C15 ABCD14E15 -11.38 2.0 -8.78 -0.2 0
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31051 854302 1 NO3C13H23 AB3C13D23 -170.47 4.86 -9.81 0.58 0
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31052 854314 1 N2S2H8C11 A2B2C8D11 84.9 9.18 -8.73 -1.39 0
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31053 854315 1 OSN2H14C17 ABC2D14E17 55.34 1.89 -8.6 -0.94 0
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31054 854318 1 ClO5H13C18 AB5C13D18 -153.47 7.22 -9.51 -1.46 0
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31055 854325 1 ClSN2H13C16 ABC2D13E16 61.57 10.08 -8.61 -1.36 0
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31056 854326 1 NO5H17C19 AB5C17D19 -130.07 10.92 -9.1 -1.63 0
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31057 854327 1 NO5H17C19 AB5C17D19 -130.03 9.39 -9.02 -1.61 0
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31058 854332 1 O6H16C17 A6B16C17 -234.86 7.69 -9.19 -0.91 0
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31059 854333 1 O4H12C17 A4B12C17 -83.99 5.78 -9.42 -1.17 0
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31060 854334 1 NSO4C11H13 ABC4D11E13 -139.68 4.33 -8.89 -0.53 0
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31061 854335 1 NSO4C11H13 ABC4D11E13 -138.11 5.71 -8.84 -0.36 0
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31062 854337 1 NSO4C11H13 ABC4D11E13 -140.36 1.77 -8.77 -0.32 0
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31063 854346 1 FNO3C20H22 ABC3D20E22 -161.4 7.83 -8.89 -0.57 0
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31064 854350 1 ON3H13C15 AB3C13D15 36.58 1.96 -9.11 -0.84 0
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31065 854361 1 NO2C17H19 AB2C17D19 -75.14 3.35 -9.2 -0.03 0
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31066 854362 1 NO2C17H19 AB2C17D19 -72.02 3.02 -9.15 0.0 0
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31067 854369 1 N2O2C13H16 A2B2C13D16 -81.55 3.4 -8.43 -0.14 0
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31068 854371 1 NO3C12H13 AB3C12D13 -105.69 3.86 -9.84 -0.11 0
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31069 854376 1 BrNO2H10C15 ABC2D10E15 -5.04 2.4 -9.07 -1.11 0
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31070 854377 2 NO2H8C9 AB2C8D9 -117.04 2.74 -8.59 -0.51 0
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31071 854378 1 N2O3C17H20 A2B3C17D20 -127.94 2.26 -8.92 -0.43 0
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31072 854385 1 H4N4C7 A4B4C7 128.14 5.04 -10.06 -1.4 0
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31073 854387 1 ClN4H9C13 AB4C9D13 123.99 5.87 -10.0 -1.34 0
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31074 854389 1 SN2C5H12 AB2C5D12 -8.35 6.29 -8.33 0.53 0
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31075 854390 1 ClON2H15C17 ABC2D15E17 3.68 3.01 -9.14 -0.68 0
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31076 854392 1 N3H17C21 A3B17C21 111.17 6.05 -8.24 -0.79 0
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31077 854394 1 OSN2C12H12 ABC2D12E12 46.62 4.93 -8.66 -0.57 0
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31078 854399 1 ClNOH16C20 ABCD16E20 11.9 4.96 -8.76 -0.4 0
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31079 854403 1 N2O3C16H18 A2B3C16D18 -75.27 3.45 -8.25 -0.02 0
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31080 854404 1 N2O2C15H16 A2B2C15D16 -36.94 4.7 -8.38 -0.04 0
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31081 854407 1 N2O3C9H10 A2B3C9D10 -99.6 5.99 -10.38 -1.25 0
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31082 854409 1 O2N4H14C15 A2B4C14D15 23.46 3.66 -8.53 -0.65 0
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31083 854412 1 ON2C23H24 AB2C23D24 25.98 2.05 -8.32 -0.36 0
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31084 854423 1 ClN2O2C12H13 AB2C2D12E13 -85.13 4.04 -8.6 -0.28 0
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31085 854424 1 NCl2O2H11C16 AB2C2D11E16 -46.54 0.62 -8.83 -1.94 0
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31086 854451 1 N5C20H21 A5B20C21 112.93 4.69 -8.2 -0.18 0
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31087 854453 1 N3H13C17 A3B13C17 92.17 3.19 -9.11 -1.0 0
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31088 854456 1 N3H7C13 A3B7C13 114.33 2.0 -9.66 -1.55 0
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31089 854459 2 ON2H7C9 AB2C7D9 70.47 5.04 -9.13 -0.78 0
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31090 854464 1 N2O3C18H22 A2B3C18D22 -95.12 7.46 -9.29 -0.97 0
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31091 854467 1 NSO3H15C16 ABC3D15E16 -72.61 4.81 -8.87 -0.63 0
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31092 854468 1 SO2N3C13H15 AB2C3D13E15 -4.88 4.09 -9.26 -1.29 0
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31093 854472 1 ClN2O3H13C17 AB2C3D13E17 -85.73 2.83 -9.08 -0.56 0
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31094 854474 2 O2H10C11 A2B10C11 -110.91 5.76 -9.14 -0.94 0
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31095 854477 1 ClN2O3C18H21 AB2C3D18E21 -76.73 10.31 -7.9 -1.37 0
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31096 854491 1 ON2C19H22 AB2C19D22 -19.82 3.47 -8.52 -0.27 0
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31097 854500 2 OC5H9 AB5C9 -115.59 2.21 -9.52 1.08 0
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31098 854501 1 OS2C6H12 AB2C6D12 -53.59 4.61 -8.38 0.46 0
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31099 854502 1 NO3C9H17 AB3C9D17 -134.66 4.24 -9.65 0.57 0
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31100 854504 1 Cl2O3H12C17 A2B3C12D17 -83.58 3.14 -9.34 -0.98 0
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31101 854513 1 FO4H17C19 AB4C17D19 -157.65 2.64 -8.8 -0.57 0
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31102 854515 1 O6C15H16 A6B15C16 -227.03 8.14 -9.35 -0.92 0
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31103 854516 1 O4H14C17 A4B14C17 -99.73 3.66 -8.86 -1.29 0
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31104 854518 1 O6C17H20 A6B17C20 -231.95 2.94 -8.99 -0.66 0
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31105 854520 2 O3C8H9 A3B8C9 -223.64 0.53 -8.98 -0.66 0
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31106 854522 1 O6C17H20 A6B17C20 -231.88 3.11 -9.0 -0.64 0
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31107 854553 2 O3C7H7 A3B7C7 -208.37 3.72 -9.06 -0.7 0
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31108 854565 2 O3C8H9 A3B8C9 -223.98 1.4 -8.92 -0.62 0
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31109 854572 2 O2H8C11 A2B8C11 -83.84 4.22 -9.0 -0.99 0
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31110 854573 1 O3H18C19 A3B18C19 -92.62 7.5 -8.73 -0.91 0
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31111 854574 1 O3H16C18 A3B16C18 -73.46 4.25 -8.8 -0.86 0
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31112 854575 1 FO4H13C15 AB4C13D15 -168.8 4.76 -9.07 -0.97 0
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31113 854577 1 N2O3H14C19 A2B3C14D19 -2.63 4.15 -8.69 -0.8 0
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31114 854585 1 NO3H13C14 AB3C13D14 -84.46 2.46 -9.42 -0.21 0
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31115 854586 1 NO4H9C14 AB4C9D14 -81.88 8.13 -9.17 -1.49 0
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31116 854595 1 ClNO4H12C17 ABC4D12E17 -55.56 4.97 -8.69 -0.89 0
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31117 854604 1 O5H18C20 A5B18C20 -131.88 5.19 -8.69 -0.64 0
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31118 854624 1 NO2C17H21 AB2C17D21 -68.41 3.81 -8.72 0.12 0
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31119 854631 1 BrO3H11C13 AB3C11D13 -90.02 6.9 -9.04 -1.13 1
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31120 854649 1 ClON2C20H22 ABC2D20E22 2.48 3.27 0.0 0.0 0
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31121 854651 1 O5H18C20 A5B18C20 -139.53 8.36 -8.54 -1.15 0
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31122 854655 1 SN2O2C12H12 AB2C2D12E12 8.72 10.89 -8.78 -1.23 0