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Record Count: 438090
Id Cidd Fcv Redu Stoi Heat Of Formation Dipole Homo Lumo Charge
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216273 85085973 1 O3C15H20 A3B15C20 -106.73 7.08 -9.85 -0.32 0
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216274 85085974 1 O3C15H20 A3B15C20 -27.69 6.36 -9.66 -0.52 0
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216275 85085975 2 NOC7H10 ABC7D10 -67.18 2.2 -9.16 0.21 0
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216276 85085976 1 OSN2C13H16 ABC2D13E16 -23.61 3.87 -8.85 -0.35 0
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216277 85085977 1 OSiC15H24 ABC15D24 -56.91 2.06 -9.45 0.17 0
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216278 85085978 1 ClOC15H17 ABC15D17 -10.39 4.06 -9.44 -0.47 0
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216279 85085979 1 OSnC8H18 ABC8D18 -43.58 2.41 -9.44 1.07 0
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216280 85085980 1 BrO2C10H17 AB2C10D17 -126.07 2.06 -10.08 -0.25 0
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216281 85085983 1 NO2H11C16 AB2C11D16 95.02 7.22 -9.32 -1.62 0
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216282 85085984 1 SO2N3C11H11 AB2C3D11E11 -19.47 5.24 -8.65 -1.24 0
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216283 85085985 1 NO3C14H19 AB3C14D19 -132.7 6.54 -8.74 0.11 0
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216284 85085987 1 OSN3C12H15 ABC3D12E15 45.31 5.11 -8.45 -0.84 0
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216285 85085988 1 NSO3C11H23 ABC3D11E23 -167.65 4.54 -8.79 0.54 0
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216286 85085989 1 NOSC14H19 ABCD14E19 -21.12 0.54 -8.58 -0.19 0
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216287 85085990 1 O5C13H14 A5B13C14 -180.51 5.43 -10.05 -0.71 0
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216288 85085991 1 ON4C14H16 AB4C14D16 37.85 8.34 -8.78 -0.17 0
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216289 85085992 1 SO2N4C10H10 AB2C4D10E10 -7.92 5.71 -8.8 -1.34 0
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216290 85085995 2 O2C7H9 A2B7C9 -143.06 5.69 -8.99 0.06 0
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216291 85085998 2 ON2C6H9 AB2C6D9 -51.98 8.85 -9.72 -1.23 0
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216292 85086000 1 O3C15H22 A3B15C22 -115.92 5.99 -9.78 0.01 0
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216293 85086002 2 NOC7H11 ABC7D11 -95.73 2.65 -9.03 -0.08 1
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216294 85086005 1 ClFO3N4C7H9 ABC3D4E7F9 -139.57 3.64 0.0 0.0 0
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216295 85086006 1 Cl2O4H8C9 A2B4C8D9 -153.98 6.34 -10.28 -1.66 0
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216296 85086007 1 NC8O8H13 AB8C8D13 -347.96 3.89 -10.73 -0.55 1
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216297 85086011 1 O2N5C11H16 A2B5C11D16 -26.91 3.5 0.0 0.0 0
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216298 85086013 1 NO3C14H21 AB3C14D21 -108.97 2.87 -8.79 -0.39 0
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216299 85086014 1 O2N3C13H21 A2B3C13D21 -29.86 2.65 -9.18 -0.81 0
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216300 85086015 1 NSO2C13H17 ABC2D13E17 -77.56 4.62 -8.99 -0.1 0
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216301 85086016 1 NSO2C13H17 ABC2D13E17 -44.61 1.59 -8.69 -0.4 0
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216302 85086017 1 NC18H21 AB18C21 49.63 2.43 -8.69 0.07 0
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216303 85086018 1 NC18H21 AB18C21 28.48 1.22 -8.48 -0.33 0
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216304 85086019 2 N2O2C5H6 A2B2C5D6 -122.94 2.31 -8.8 -0.29 0
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216305 85086020 2 NO2C6H8 AB2C6D8 -165.09 6.74 -9.35 -0.3 0
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216306 85086021 1 O3N4C11H16 A3B4C11D16 -74.08 5.11 -8.88 -0.58 0
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216307 85086022 1 ON4H12C14 AB4C12D14 70.96 8.18 -8.6 -1.67 0
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216308 85086023 1 O2H16C17 A2B16C17 64.0 2.75 -8.56 -0.21 0
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216309 85086025 1 ON2C16H16 AB2C16D16 6.19 3.39 -9.51 -0.41 0
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216310 85086028 3 OC5H8 AB5C8 -159.29 2.61 -8.99 0.53 0
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216311 85086029 3 OC5H8 AB5C8 -136.72 2.93 -9.9 -0.21 0
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216312 85086031 1 N3O6C9H13 A3B6C9D13 -162.05 5.58 -9.97 -1.19 0
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216313 85086034 1 NO2H15C16 AB2C15D16 -10.18 4.42 -9.1 -0.07 0
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216314 85086038 1 SO2N3C11H15 AB2C3D11E15 -64.13 3.27 -8.79 -0.21 0
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216315 85086040 1 NO2C15H27 AB2C15D27 -120.88 5.45 -9.3 1.28 0
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216316 85086041 1 NOC16H31 ABC16D31 -87.74 4.09 -9.25 1.37 0
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216317 85086042 1 BrNO2H8C10 ABC2D8E10 -8.07 7.28 -9.14 -0.81 0
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216318 85086043 1 PO4C12H15 AB4C12D15 -212.07 3.74 -9.48 -0.01 1
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216319 85086044 1 N2O5C11H13 A2B5C11D13 -187.13 3.57 0.0 0.0 0
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216320 85086045 1 O2N4H10C13 A2B4C10D13 107.61 10.72 -8.89 -2.08 1
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216321 85086046 1 FO2N4C11H16 AB2C4D11E16 -101.91 3.96 0.0 0.0 0
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216322 85086047 1 O3H14C16 A3B14C16 -38.48 0.44 -9.7 -0.04 0