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Record Count: 438090
Id Cidd Fcv Redu Stoi Heat Of Formation Dipole Homo Lumo Charge
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53431 14715915 1 FO2H19C23 AB2C19D23 -44.34 0.99 -8.33 0.05 0
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53432 14715916 1 OH20C23 AB20C23 33.76 1.34 -8.15 -0.28 0
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53433 14715918 1 FOH17C22 ABC17D22 -2.62 2.66 -8.39 -0.05 0
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53434 14715919 1 OH20C23 AB20C23 35.43 1.31 -8.36 0.09 0
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53435 14715926 1 OH18C22 AB18C22 30.11 0.86 -8.36 -0.34 0
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53436 14715928 1 OC15H24 AB15C24 -58.63 3.67 -9.73 -0.24 0
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53437 14715930 1 ClO3C8H13 AB3C8D13 -154.39 1.52 -10.49 -0.45 0
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53438 14715935 1 NO6C14H19 AB6C14D19 -228.73 5.63 -8.61 -0.58 0
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53439 14715942 1 NO3C12H13 AB3C12D13 -98.86 1.76 -9.5 -0.39 0
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53440 14715943 1 NO3C12H13 AB3C12D13 -96.3 2.6 -9.49 -0.55 0
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53441 14715964 2 O2C7H9 A2B7C9 -148.37 3.58 -9.58 -0.5 0
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53442 14716000 1 O3H18C22 A3B18C22 -54.31 6.58 -9.23 -0.69 0
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53443 14716013 1 NOC12H17 ABC12D17 -12.75 2.01 -9.24 0.05 0
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53444 14716033 1 NSO2C20H23 ABC2D20E23 -44.44 3.9 -8.75 -0.22 0
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53445 14716035 1 NSO2C20H21 ABC2D20E21 -31.59 6.41 -8.85 -0.32 0
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53446 14716040 1 NSO2C13H17 ABC2D13E17 -69.67 2.04 -8.77 -0.2 0
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53447 14716045 1 NO2C20H23 AB2C20D23 -28.83 3.33 -9.26 -0.4 0
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53448 14716055 2 NC6H6 AB6C6 75.73 1.86 -8.62 0.16 0
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53449 14716060 1 BrOC16H19 ABC16D19 -45.76 3.5 -9.5 -0.05 0
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53450 14716068 1 BrOC16H19 ABC16D19 -50.88 3.43 -9.48 -0.06 0
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53451 14716069 1 OF3C17H19 AB3C17D19 -215.8 3.7 -9.82 -0.45 0
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53452 14716072 1 NOC18H25 ABC18D25 -51.51 2.8 -7.98 0.56 0
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53454 14716076 1 BClO2C17H28 ABC2D17E28 -191.58 3.7 -9.85 0.64 0
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53455 14716082 1 NO2C7H11 AB2C7D11 -44.69 4.1 -9.96 -0.11 0
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53456 14716085 1 NO2C13H15 AB2C13D15 -13.75 4.0 -9.46 -0.29 0
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53457 14716094 1 FON2C24H27 ABC2D24E27 -29.01 0.28 -8.75 -0.98 0
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53458 14716113 1 FN2O4C24H35 AB2C4D24E35 -228.05 9.04 -9.12 -1.01 0
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53459 14716122 1 F4O5C34H38 A4B5C34D38 -365.21 7.35 -9.04 -1.43 0
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53460 14716161 1 SO2C6H12 AB2C6D12 -105.88 2.22 -9.01 0.48 0
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53461 14716175 1 NOC10F17 ABC10D17 -841.96 1.17 -13.34 -1.79 0
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53462 14716190 1 NO3C10F19 AB3C10D19 -1055.03 1.06 -12.23 -2.04 0
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53463 14716192 1 NO5C16F31 AB5C16D31 -1751.07 0.23 -12.47 -2.24 0
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53464 14716195 2 OC7F12 AB7C12 -1242.36 0.5 -12.48 -1.67 0
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53465 14716201 1 ON2C12H18 AB2C12D18 -35.08 3.75 -8.68 -0.15 0
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53466 14716202 1 OCl2N2C12H20 AB2C2D12E20 -112.51 8.05 -9.16 -0.76 0
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53467 14716206 1 ClNOSC7H8 ABCDE7F8 -32.07 4.37 -9.81 -1.52 0
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53468 14716208 1 ClNOSC8H10 ABCDE8F10 -37.66 4.56 -9.78 -1.52 0
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53469 14716216 1 O2C7F12 A2B7C12 -635.51 1.19 -10.4 -1.33 0
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53470 14716218 1 ON3H13C17 AB3C13D17 25.88 5.66 -7.87 -1.01 0
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53471 14716223 2 NC22H22 AB22C22 113.61 1.81 -7.73 -0.25 0
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53472 14716230 2 NO2H14C18 AB2C14D18 -26.91 1.66 -8.27 -0.64 0
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53473 14716236 1 ON2C23H30 AB2C23D30 2.04 8.11 -8.11 -0.3 0
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53474 14716238 2 ClNO2C17H21 ABC2D17E21 -170.65 3.5 -8.52 -0.5 0
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53475 14716245 1 ClN2O5C53H81 AB2C5D53E81 -290.71 4.56 -8.82 -0.6 0
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53476 14716246 1 ClN3O4C38H48 AB3C4D38E48 -151.91 7.5 -8.53 -0.76 0
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53477 14716257 2 NSO2H14C16 ABC2D14E16 0.34 13.27 -7.77 -1.88 1
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53478 14716258 1 N2S2O4H29C32 A2B2C4D29E32 -37.72 3.97 0.0 0.0 0
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53479 14716264 1 ClS2N3O3H20C24 AB2C3D3E20F24 -18.73 4.36 -8.15 -1.72 0
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53480 14716265 1 KSeN2S3O4H25C26 ABC2D3E4F25G26 -84.21 27.61 -8.2 -1.9 0
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53481 14716267 1 KN2S3O4H19C20 AB2C3D4E19F20 -139.68 9.44 -8.21 -0.95 0
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53482 14716308 1 ClO4C32H37 AB4C32D37 -145.23 8.49 -9.02 -1.07 0
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53483 14716309 1 O4C33H40 A4B33C40 -146.88 7.38 -8.97 -0.93 0
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53484 14716314 1 O5C36H46 A5B36C46 -204.76 8.82 -9.01 -1.1 0
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53485 14716319 2 O2C18H19 A2B18C19 -97.62 6.98 -8.94 -0.92 0
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53486 14716341 1 ON2H8C13 AB2C8D13 97.78 2.64 -9.62 -2.79 0
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53487 14716342 1 Cl2O5N6H28C47 A2B5C6D28E47 55.5 5.4 -8.74 -2.14 0
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53489 14716352 1 NaSO7C24H41 ABC7D24E41 -375.8 10.17 -8.77 0.14 0
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53490 14716356 1 NaSO6C20H33 ABC6D20E33 -339.39 8.37 -9.38 -0.16 0
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53491 14716357 1 SO6C20H34 AB6C20D34 -273.43 3.08 -9.01 -1.15 0
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53492 14716362 1 N3C44H79 A3B44C79 -80.9 4.69 -9.0 -0.83 0
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53494 14716367 1 ClSN3O3C11H14 ABC3D3E11F14 -87.06 3.65 -9.33 -1.27 0
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53495 14716368 1 N3C15H17 A3B15C17 95.37 4.52 -9.04 -0.77 0
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53496 14716369 1 SN3O3C22H25 AB3C3D22E25 2.65 7.99 -8.99 -0.78 0
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53497 14716373 1 NSO4C7H13 ABC4D7E13 -183.26 4.37 -9.45 -0.06 0
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53498 14716374 1 SN2O3C8H16 AB2C3D8E16 -141.47 4.71 -9.12 0.0 0
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53499 14716375 1 SN2O4C6H10 AB2C4D6E10 -181.2 6.77 -9.45 -0.07 0
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53500 14716379 1 SN2O3C10H12 AB2C3D10E12 -108.32 2.89 -8.97 -0.16 0
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53501 14716380 1 NSF3O3H10C11 ABC3D3E10F11 -265.68 2.9 -9.77 -1.38 0
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53502 14716381 1 NSO4C11H13 ABC4D11E13 -157.43 4.7 -9.49 -0.48 0
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53503 14716385 1 ClN3O3C35H38 AB3C3D35E38 -22.22 5.46 -7.88 -0.66 0
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53504 14716386 1 O2N3C34H37 A2B3C34D37 15.1 5.12 -8.03 -0.29 0
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53505 14716387 1 ClO2N3C33H34 AB2C3D33E34 18.05 2.51 -8.1 -0.65 0
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53506 14716391 2 NO2H16C17 AB2C16D17 -69.18 5.61 -8.39 -0.7 0
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53507 14716392 1 N2O5H32C34 A2B5C32D34 -107.2 10.85 -8.46 -0.78 0
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53508 14716393 1 ClSN2O4H7C11 ABC2D4E7F11 -62.64 4.86 -9.32 -1.87 0
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53509 14716395 1 S3N6O16H28C46 A3B6C16D28E46 -184.74 2.99 -9.04 -1.8 3
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53510 14716408 1 Br3S3N6O13H22C43 A3B3C6D13E22F43 -169.91 9.08 0.0 0.0 0
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53511 14716409 1 S6N9O19H37C49 A6B9C19D37E49 -329.42 6.65 -8.96 -1.97 1
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53512 14716412 1 SN2O4C9H13 AB2C4D9E13 -143.38 5.63 0.0 0.0 0
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53513 14716420 1 O2H3N3C10 A2B3C3D10 38.36 3.67 -10.29 -2.46 0
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53514 14716422 1 BrC13H15 AB13C15 54.55 1.9 -9.06 -0.26 0
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53515 14716424 1 FC27H29 AB27C29 -2.17 2.25 -9.02 -0.04 0
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53516 14716425 1 FC27H27 AB27C27 34.24 2.55 -8.85 -0.3 0
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53517 14716428 2 SO4C11H13 AB4C11D13 -263.25 6.99 -9.36 -0.97 0
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53518 14716429 1 N3O5C42H51 A3B5C42D51 -145.4 4.03 -8.32 -1.02 0
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53519 14716430 1 N4O8C35H42 A4B8C35D42 -196.05 9.62 -9.47 -1.62 0
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53520 14716432 1 N2O5C13H22 A2B5C13D22 -210.55 4.64 -8.82 -0.46 0
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53521 14716433 1 SiCl3C18H25 AB3C18D25 -96.38 1.78 -9.89 -0.68 0
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53522 14716437 1 ClON3C20H26 ABC3D20E26 -2.05 2.55 -8.44 -0.46 0
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53523 14716438 1 ClON3C17H20 ABC3D17E20 12.8 2.58 -8.45 -0.47 0
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53524 14716439 1 NOS2C8H11 ABC2D8E11 -27.35 4.31 -9.19 -0.96 0
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53525 14716440 1 NOS2C9H13 ABC2D9E13 -34.53 1.71 -9.08 -0.99 0
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53526 14716441 1 NOS2C6H9 ABC2D6E9 -27.99 1.56 -9.12 -1.04 0
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53527 14716445 1 SN3C9H17 AB3C9D17 8.95 5.02 -8.56 -0.16 0
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53528 14716451 1 N3O3C17H17 A3B3C17D17 -52.64 5.6 -8.5 -0.62 0
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53529 14716471 1 O2N4C23H26 A2B4C23D26 58.13 11.63 -8.07 -1.52 0
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53530 14716472 1 O3N4C23H26 A3B4C23D26 27.88 14.2 -8.14 -1.41 2
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53531 14716478 2 N2O3C9H12 A2B3C9D12 -96.42 3.63 -9.84 -1.27 0
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53532 14716493 2 N4H33C34 A4B33C34 269.18 6.91 -7.54 -2.04 0
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53533 14716497 2 NC12H15 AB12C15 38.9 7.08 -9.32 -1.5 0