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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