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Record Count: 438090
Id Cidd Fcv Redu Stoi Heat Of Formation Dipole Homo Lumo Charge
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27323 820630 1 O4H10C11 A4B10C11 -138.53 6.94 -10.26 -1.19 0
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27324 820635 1 NO2C10H13 AB2C10D13 -70.59 4.6 -9.18 -0.14 0
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27325 820670 1 FON4H13C17 ABC4D13E17 38.8 5.54 -9.24 -0.99 0
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27326 820671 1 BrN2O2C5H5 AB2C2D5E5 -33.7 5.52 -9.57 -1.05 0
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27327 820674 1 O5H14C16 A5B14C16 -135.1 1.65 -9.02 -0.88 0
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27328 820681 1 SO3H8C9 AB3C8D9 -100.41 4.75 -9.51 -1.28 0
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27329 820696 1 BrNS2H4C6 ABC2D4E6 59.92 2.64 -8.73 -1.2 0
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27330 820697 1 NO2S2H5C7 AB2C2D5E7 -25.68 5.36 -9.19 -1.56 0
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27331 820704 1 ClNSO2C11H14 ABCD2E11F14 -73.13 3.6 -8.78 -0.66 0
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27332 820722 1 ClNOSC12H14 ABCDE12F14 7.65 2.56 -8.93 -0.66 0
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27333 820723 1 NSC10H15 ABC10D15 5.8 2.59 -8.66 0.23 0
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27334 820726 1 NOSC12H17 ABCD12E17 -44.8 3.21 -9.25 -0.24 0
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27335 820733 1 SO3C13H16 AB3C13D16 -115.01 2.17 -9.31 -1.02 0
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27336 820754 1 ClOS2N3H10C11 ABC2D3E10F11 28.9 3.13 -9.1 -1.2 0
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27337 820758 1 ClFN3O3H9C16 ABC3D3E9F16 -1.51 4.71 -9.95 -1.7 0
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27338 820762 1 F2N3O3H9C16 A2B3C3D9E16 -39.5 6.3 -9.93 -1.7 0
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27339 820764 1 NO3C11H13 AB3C11D13 -51.52 8.16 -9.46 -1.01 0
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27340 820774 1 ClSN2O2H9C12 ABC2D2E9F12 33.32 5.4 -8.64 -1.8 0
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27341 820775 3 NOH5C6 ABC5D6 36.53 2.76 -9.41 -1.76 0
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27342 820777 1 NSC8H9 ABC8D9 30.69 5.4 -8.67 -0.66 0
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27343 820814 1 NO2C12H13 AB2C12D13 -62.85 7.79 -9.28 -0.76 0
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27344 820823 4 OC4H4 AB4C4 -130.18 5.37 -8.66 -0.41 0
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27345 820825 1 O3C16H16 A3B16C16 -77.49 5.27 -9.16 -0.21 0
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27346 820829 2 O3C9H14 A3B9C14 -303.91 2.26 -9.86 0.86 0
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27347 820852 1 NOC18H21 ABC18D21 -7.18 2.51 -9.16 0.11 0
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27348 820853 1 NOC18H21 ABC18D21 -5.82 1.91 -9.06 0.17 0
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27349 820865 1 ClNOH12C16 ABCD12E16 18.8 3.84 -9.43 -1.02 0
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27350 820867 1 NO3H21C22 AB3C21D22 -74.03 3.56 -9.07 -1.11 0
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27351 820868 1 ClNO4C18H20 ABC4D18E20 -164.14 4.83 -9.03 -0.63 1
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27352 820877 1 N3C15H16 A3B15C16 69.71 4.62 0.0 0.0 0
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27353 820880 1 ON2H14C17 AB2C14D17 40.78 6.03 -9.79 -0.4 0
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27354 820888 1 ClON2C8H11 ABC2D8E11 -30.05 1.16 -9.02 -0.08 0
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27355 820890 1 ClNO2H6C7 ABC2D6E7 -53.04 1.7 -10.6 -1.28 1
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27356 820894 1 N3C8H10 A3B8C10 71.19 0.72 0.0 0.0 1
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27357 820902 1 BrNH11C13 ABC11D13 75.37 0.84 0.0 0.0 1
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27358 820906 1 ClNH11C13 ABC11D13 64.82 2.04 0.0 0.0 1
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27359 820907 1 NOC13H14 ABC13D14 10.75 1.8 0.0 0.0 0
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27360 820915 1 O2H12C13 A2B12C13 -32.31 5.34 -8.98 -0.98 1
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27361 820921 1 N3C11H12 A3B11C12 119.6 1.46 0.0 0.0 0
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27362 820924 1 ClNOH12C16 ABCD12E16 18.89 4.52 -9.43 -1.02 1
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27363 820925 1 ON2C12H13 AB2C12D13 -3.6 3.49 0.0 0.0 0
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27364 820926 1 N3H11C13 A3B11C13 77.68 2.83 -9.0 -0.75 0
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27365 820931 1 N2O3H10C12 A2B3C10D12 12.22 7.42 -9.9 -1.22 0
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27366 820934 1 NO2C18H19 AB2C18D19 -28.41 6.68 -8.89 -0.04 0
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27367 820935 1 BrN2H11C17 AB2C11D17 95.27 5.18 -8.75 -0.99 0
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27368 820938 1 NO2C12H13 AB2C12D13 -38.82 3.75 -7.89 -0.21 0
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27369 820944 2 NOC7H10 ABC7D10 -44.36 1.78 -8.7 0.16 0
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27370 820947 1 O2N3C12H13 A2B3C12D13 20.89 4.04 -8.94 -0.43 0
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27371 820956 1 F3O5H9C15 A3B5C9D15 -300.02 8.44 -9.65 -2.06 0
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27372 820980 1 N3O3H15C17 A3B3C15D17 -32.75 3.78 -8.5 -1.34 0
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27373 820986 1 BrON2H9C14 ABC2D9E14 51.41 6.03 -9.1 -1.13 0
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27374 820987 1 N2O5C15H16 A2B5C15D16 -168.37 4.58 -9.86 -1.43 0
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27375 821009 1 OSN2H18C20 ABC2D18E20 39.27 3.86 -9.07 -0.66 0
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27376 821018 1 NO4C11H13 AB4C11D13 -77.78 1.56 -9.55 -1.07 1
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27377 821020 1 ClON2H12C15 ABC2D12E15 43.42 2.75 0.0 0.0 0
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27378 821023 1 NOSC12H17 ABCD12E17 -38.41 4.11 -9.19 -0.16 0
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27379 821024 1 N2F3H5C6 A2B3C5D6 -128.85 5.0 -9.39 -0.76 0
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27380 821029 1 ON2H8C9 AB2C8D9 19.51 5.6 -9.2 -0.92 0
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27381 821030 1 FSN2O3H13C14 ABC2D3E13F14 -129.29 6.56 -9.01 -0.88 0
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27382 821031 1 O2N3H13C17 A2B3C13D17 -4.26 2.4 -8.52 -0.72 0
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27383 821032 1 NSCl2O2H13C15 ABC2D2E13F15 -51.46 8.11 -8.79 -0.86 0
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27384 821034 1 NOSH17C20 ABCD17E20 32.53 3.67 -8.91 -0.58 0
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27385 821035 1 NOSH17C20 ABCD17E20 32.56 2.35 -8.84 -0.64 0
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27386 821038 1 ON2C9H10 AB2C9D10 -1.79 5.46 -9.0 -0.56 0
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27387 821039 2 NO2H7C8 AB2C7D8 -13.23 3.72 -10.09 -1.55 0
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27388 821054 1 NSO3C17H19 ABC3D17E19 -77.54 7.52 -8.66 -0.4 0
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27389 821056 1 NSO2C18H21 ABC2D18E21 -38.82 3.13 -8.6 -0.31 0
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27390 821082 1 ClN2O4H13C15 AB2C4D13E15 -49.77 6.52 -9.47 -1.62 0
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27391 821084 1 N3H13C14 A3B13C14 68.38 3.1 -8.03 -0.48 0
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27392 821086 1 INOC12H16 ABCD12E16 -34.98 5.02 -8.84 -0.7 0
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27393 821097 1 NO3C10H11 AB3C10D11 -107.9 5.91 -8.65 -0.36 0
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27394 821098 1 NO3C10H11 AB3C10D11 -108.14 5.38 -8.69 -0.32 0
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27395 821099 1 ON2H12C14 AB2C12D14 25.94 3.75 -8.4 -0.6 0
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27396 821101 1 O2C11H14 A2B11C14 -78.24 5.85 -8.88 -0.26 0
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27397 821102 1 BrNOC16H16 ABCD16E16 -7.16 5.35 -9.07 -0.26 0
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27398 821103 2 O3C5H5 A3B5C5 -219.47 5.65 -9.68 -1.61 0
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27399 821104 1 BrNO2C16H16 ABC2D16E16 -41.59 4.47 -9.05 -0.35 0
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27400 821114 1 N2O4C17H18 A2B4C17D18 -48.27 6.24 -9.21 -1.17 0
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27401 821125 1 ON2C16H16 AB2C16D16 20.73 2.28 -8.48 -0.31 0
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27402 821129 1 O2N3H11C12 A2B3C11D12 79.85 1.97 -8.99 -1.99 0
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27403 821147 1 NO3C10H11 AB3C10D11 -100.69 5.66 -9.85 -0.54 0
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27404 821173 1 NO3C11H13 AB3C11D13 -116.83 6.18 -9.81 -0.4 0
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27405 821174 1 NO3C11H13 AB3C11D13 -111.55 7.93 -10.06 -0.56 0
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27406 821175 1 ON4H6C9 AB4C6D9 72.94 4.86 -10.89 -2.38 0
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27407 821185 1 ON2C14H22 AB2C14D22 -58.01 3.59 -9.69 -0.29 0
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27408 821186 1 N4H8C13 A4B8C13 139.99 6.82 -10.03 -2.11 0
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27409 821187 1 SN3O3H13C15 AB3C3D13E15 -7.41 4.55 -9.58 -1.4 0
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27410 821199 1 OSN3H15C16 ABC3D15E16 89.25 6.96 -8.76 -0.8 0
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27411 821206 1 SO3N4H10C11 AB3C4D10E11 28.17 2.53 -9.04 -1.93 0
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27412 821214 1 ClN2O2C19H19 AB2C2D19E19 -58.83 3.92 -8.53 -0.6 0
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27413 821217 2 NOC10H11 ABC10D11 -59.29 4.29 -8.44 -0.04 0
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27414 821223 1 O2N3C7H9 A2B3C7D9 -50.59 2.89 -9.4 -0.58 0
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27415 821226 1 ClON2C15H17 ABC2D15E17 -11.32 4.22 -8.71 -0.74 0
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27416 821231 1 O4C11H12 A4B11C12 -156.78 5.69 -9.82 -0.12 0
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27417 821253 1 ClOSN2C10H11 ABCD2E10F11 -32.92 3.16 -9.04 -1.05 0
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27418 821254 1 SO2N3H11C12 AB2C3D11E12 -39.26 7.21 -9.18 -1.08 0
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27419 821256 1 N2O3C12H12 A2B3C12D12 -94.42 6.92 -9.27 -0.66 0
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27420 821257 1 ON3C12H13 AB3C12D13 2.86 7.55 -9.18 -0.48 0
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27421 821266 1 N2O3C19H24 A2B3C19D24 -88.62 5.21 -9.56 -0.56 0
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27422 821267 1 OSN3C15H19 ABC3D15E19 9.64 8.4 -8.71 -0.71 0