Unnamed: 0
int64 0
30.9k
| id
int64 1
31.7k
| SMILES
stringlengths 7
138
| InChI
stringlengths 27
27
| solubilityAqSolPred
float64 -6.26
1.09
| molecularSurface
float64 81.5
563
| reactionFieldEnergy
float64 -107.39
-5.27
| solventAccessSurface
float64 199
917
| cavityEnergy
float64 3.48
9.37
| gasEnergy
float64 -6,548.58
-225.93
| gasHomo
float64 -0.32
-0.06
| gasLumo
float64 -0.28
-0.02
| solutionEnergy
float64 -6,548.63
-225.94
| solutionHomo
float64 -0.32
-0.08
| solutionLumo
float64 -0.25
-0.02
| nuclearRepulsionEnergy
float64 160
11k
| optGasEnergy
float64 -6,548.58
-225.93
| optGasHomo
float64 -0.32
-0.06
| optGasLumo
float64 -0.28
-0.02
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
200 | 201 | OC1=C(S(=O)(=O)O)C=C(O)NC1 | OJQBQULPSKPWTJ-UHFFFAOYSA-N | -0.143 | 172.97464 | -35.51468 | 343.76878 | 4.66523 | -1,022.88045 | -0.18702 | -0.07735 | -1,022.92152 | -0.1813 | -0.07238 | 883.125435 | -1,022.88039 | -0.18703 | -0.07734 |
201 | 202 | OC1=C(N)C(N)=C(O)NC1 | PSKAPFRBGRZCKU-UHFFFAOYSA-N | -0.492 | 146.46183 | -25.99057 | 303.01848 | 4.3308 | -510.05823 | -0.13504 | -0.03545 | -510.08867 | -0.14518 | -0.03309 | 553.075278 | -510.05822 | -0.13504 | -0.0354 |
202 | 203 | OC1=CC(S(=O)(=O)O)=C(O)NC1 | RBQOEQRRXUVEFF-UHFFFAOYSA-N | -0.156 | 171.37137 | -31.50312 | 340.29986 | 4.63676 | -1,022.90439 | -0.17521 | -0.05862 | -1,022.93704 | -0.17485 | -0.05943 | 885.508484 | -1,022.90431 | -0.17519 | -0.05859 |
203 | 204 | OC1=CC(C(=O)O)=C(O)NC1 | VMRQHRIOUBCVPG-UHFFFAOYSA-N | -0.626 | 150.36784 | -29.24769 | 308.49719 | 4.37576 | -587.89423 | -0.16139 | -0.05062 | -587.92336 | -0.16701 | -0.05895 | 621.471612 | -587.89424 | -0.16141 | -0.05063 |
204 | 205 | OC1=C(C(=O)O)C=C(O)NC1 | WHKCSIRONDHKLI-UHFFFAOYSA-N | -0.532 | 150.54447 | -28.22776 | 309.49518 | 4.38395 | -587.88132 | -0.17182 | -0.08081 | -587.90876 | -0.17752 | -0.08755 | 620.883666 | -587.88129 | -0.17179 | -0.08076 |
205 | 206 | OC1=CC(F)=C(O)NC1 | WUCLZCHUIWEVKF-UHFFFAOYSA-N | -0.405 | 134.31465 | -21.70085 | 283.98573 | 4.1746 | -498.60663 | -0.13289 | -0.03084 | -498.62862 | -0.138 | -0.03554 | 451.869648 | -498.60664 | -0.13288 | -0.03083 |
206 | 207 | OC1=C(O)C(O)=C(O)NC1 | YEOLETFYLYDBSS-UHFFFAOYSA-N | -0.204 | 138.17053 | -32.37342 | 288.94568 | 4.21531 | -549.75629 | -0.11805 | -0.04032 | -549.78786 | -0.12688 | -0.03598 | 553.239569 | -549.75634 | -0.11804 | -0.04033 |
207 | 208 | OC1=CC(N)=C(O)NC1 | YRPOTOZLMIRFBI-UHFFFAOYSA-N | -0.668 | 137.50434 | -25.84074 | 289.90362 | 4.22317 | -454.75909 | -0.14096 | -0.03602 | -454.78729 | -0.15116 | -0.0411 | 454.643462 | -454.75896 | -0.14099 | -0.03596 |
208 | 209 | O=C1CSC(=O)C=C1 | UFPUUMFTRCJPSG-UHFFFAOYSA-N | -1.101 | 131.92165 | -14.47718 | 279.02815 | 4.13392 | -740.99273 | -0.23468 | -0.15146 | -741.00656 | -0.2369 | -0.14967 | 407.21499 | -740.99277 | -0.23474 | -0.15145 |
209 | 210 | O=C1CSC(=O)C(=C1)O | AIRXYRPIHXJNLW-UHFFFAOYSA-N | -0.836 | 135.95458 | -17.10578 | 284.79716 | 4.18126 | -816.1648 | -0.23132 | -0.1422 | -816.18081 | -0.23843 | -0.14109 | 502.879682 | -816.16475 | -0.23131 | -0.14221 |
210 | 211 | O=C1CSC(=O)C(=C1)N | BYYZGNMADWHDPG-UHFFFAOYSA-N | -1.363 | 140.78218 | -21.61507 | 292.30012 | 4.24284 | -796.31279 | -0.21495 | -0.1261 | -796.33515 | -0.21837 | -0.12806 | 501.695467 | -796.31279 | -0.21494 | -0.12611 |
211 | 212 | O=C1CSC(=O)C(F)=C1 | CGUQXNPRSDJYDY-UHFFFAOYSA-N | -1.244 | 138.34732 | -14.00071 | 289.51394 | 4.21997 | -840.14677 | -0.24255 | -0.15382 | -840.15994 | -0.24227 | -0.15106 | 499.434592 | -840.14678 | -0.24256 | -0.15381 |
212 | 213 | O=C1CSC(=O)C(=C1)C(=O)O | CTNUMKRUBFFNNY-UHFFFAOYSA-N | -1.168 | 154.50129 | -21.65467 | 313.31371 | 4.41529 | -929.38623 | -0.25117 | -0.17842 | -929.4063 | -0.24632 | -0.1705 | 673.103675 | -929.38627 | -0.25115 | -0.17843 |
213 | 214 | O=C1CSC(=O)C=C1F | IGCRZZUXFGSHMM-UHFFFAOYSA-N | -1.233 | 138.48323 | -14.32194 | 289.40634 | 4.21909 | -840.14592 | -0.244 | -0.15746 | -840.1594 | -0.24181 | -0.15388 | 498.104031 | -840.14591 | -0.244 | -0.15745 |
214 | 215 | O=C1CSC(=O)C=C1N | IUPGFMHGHWXTAO-UHFFFAOYSA-N | -1.384 | 140.88378 | -21.13686 | 292.84843 | 4.24734 | -796.31036 | -0.22018 | -0.13556 | -796.33239 | -0.21838 | -0.13571 | 500.928214 | -796.31043 | -0.2202 | -0.13558 |
215 | 216 | O=C1CSC(=O)C(=C1)S(=O)(=O)O | JECKOKXODUVGHT-UHFFFAOYSA-N | -0.69 | 175.39053 | -20.04869 | 345.3481 | 4.67819 | -1,364.40908 | -0.25826 | -0.1794 | -1,364.429 | -0.24873 | -0.16884 | 949.643304 | -1,364.40913 | -0.25828 | -0.17938 |
216 | 217 | O=C1CSC(=O)C(O)=C1O | OULGXRMMSLKBGZ-UHFFFAOYSA-N | -0.454 | 141.01764 | -22.54372 | 292.69564 | 4.24608 | -891.32118 | -0.22679 | -0.13662 | -891.34364 | -0.22604 | -0.13789 | 607.589536 | -891.32115 | -0.2268 | -0.13661 |
217 | 218 | O=C1CSC(=O)C=C1O | RLQDUNHQQDUMAA-UHFFFAOYSA-N | -0.87 | 136.22565 | -18.14178 | 285.15061 | 4.18416 | -816.16242 | -0.23749 | -0.15127 | -816.17956 | -0.23781 | -0.14759 | 501.296143 | -816.16245 | -0.23744 | -0.15128 |
218 | 219 | O=C1CSC(=O)C(F)=C1F | RQHISOIDBBDBMI-UHFFFAOYSA-N | -1.491 | 144.40666 | -13.76828 | 298.77276 | 4.29596 | -939.29259 | -0.25216 | -0.1592 | -939.30545 | -0.24692 | -0.15493 | 602.722478 | -939.29255 | -0.25215 | -0.15919 |
219 | 220 | O=C1CSC(=O)C=C1S(=O)(=O)O | SOBXXRDFMIXOMK-UHFFFAOYSA-N | -0.7 | 175.68672 | -20.44189 | 345.24683 | 4.67736 | -1,364.40915 | -0.26299 | -0.18134 | -1,364.42931 | -0.24981 | -0.16974 | 945.617278 | -1,364.40913 | -0.26297 | -0.18131 |
220 | 221 | O=C1CSC(=O)C(N)=C1N | UHGHBYZWORQHAK-UHFFFAOYSA-N | -1.435 | 148.72125 | -22.92639 | 303.48442 | 4.33462 | -851.62313 | -0.19697 | -0.12149 | -851.6466 | -0.19524 | -0.12587 | 606.581746 | -851.62312 | -0.19696 | -0.12148 |
221 | 222 | O=C1CSC(=O)C(C(=O)O)=C1C(=O)O | VZBUGUGJIZGGMW-UHFFFAOYSA-N | -0.963 | 174.12156 | -23.94153 | 340.47317 | 4.63818 | -1,117.76865 | -0.26174 | -0.18086 | -1,117.79034 | -0.25385 | -0.17398 | 1,008.694915 | -1,117.76862 | -0.26168 | -0.18079 |
222 | 223 | O=C1CSC(=O)C(S(=O)(=O)O)=C1S(=O)(=O)O | YJTZDGAKYCESBT-UHFFFAOYSA-N | -0.665 | 209.28977 | -22.12672 | 390.4148 | 5.04804 | -1,987.8057 | -0.26302 | -0.18522 | -1,987.82828 | -0.25304 | -0.17576 | 1,704.57516 | -1,987.80569 | -0.263 | -0.18527 |
223 | 224 | O=C1CSC(=O)C=C1C(=O)O | YPJIWGPKSOYCQD-UHFFFAOYSA-N | -1.134 | 154.74515 | -22.40547 | 313.40758 | 4.41606 | -929.38656 | -0.25491 | -0.18101 | -929.40748 | -0.2484 | -0.1716 | 670.452516 | -929.38659 | -0.25492 | -0.18099 |
224 | 225 | OC1=CC=C(CS1)O | CPYXPHRSNGTXFD-UHFFFAOYSA-N | -0.923 | 133.45743 | -19.0673 | 282.61251 | 4.16333 | -742.17132 | -0.16401 | -0.0626 | -742.1895 | -0.17176 | -0.06767 | 433.658742 | -742.17129 | -0.16402 | -0.0626 |
225 | 226 | OC1=C(O)C=C(CS1)O | CMSFWDQNUJMZKI-UHFFFAOYSA-N | -0.927 | 139.04624 | -25.20691 | 291.49133 | 4.2362 | -817.3221 | -0.15845 | -0.06409 | -817.34647 | -0.16805 | -0.07019 | 528.673696 | -817.32205 | -0.15845 | -0.06409 |
226 | 227 | OC1=C(C(=O)O)C=C(CS1)O | DXQLHCPONRHLDK-UHFFFAOYSA-N | -0.926 | 156.9118 | -30.22395 | 317.44553 | 4.4492 | -930.57099 | -0.19048 | -0.09506 | -930.6021 | -0.18856 | -0.0961 | 703.544261 | -930.5709 | -0.19048 | -0.09505 |
227 | 228 | OC1=CC(N)=C(CS1)O | FGTYWAKXXDEAIX-UHFFFAOYSA-N | -1.046 | 143.56179 | -25.49895 | 298.87011 | 4.29676 | -797.46909 | -0.1549 | -0.06293 | -797.49359 | -0.16461 | -0.06791 | 527.472527 | -797.46902 | -0.15489 | -0.06292 |
228 | 229 | OC1=C(F)C=C(CS1)O | FNCORWRRIOVBBM-UHFFFAOYSA-N | -1.095 | 140.41222 | -20.64138 | 293.65503 | 4.25396 | -841.31997 | -0.1699 | -0.07231 | -841.33996 | -0.17516 | -0.07427 | 527.201113 | -841.31994 | -0.16991 | -0.07232 |
229 | 230 | OC1=C(N)C(N)=C(CS1)O | GKJLLPROXXBKSX-UHFFFAOYSA-N | -0.574 | 152.17757 | -22.65027 | 310.15465 | 4.38937 | -852.76939 | -0.1428 | -0.0505 | -852.79468 | -0.15312 | -0.05726 | 634.279704 | -852.76942 | -0.14279 | -0.05049 |
230 | 231 | OC1=C(S(=O)(=O)O)C(=C(CS1)O)S(=O)(=O)O | OORLZASOXKCQEF-UHFFFAOYSA-N | -0.493 | 210.72744 | -31.03971 | 392.87183 | 5.06821 | -1,989.02185 | -0.22243 | -0.11874 | -1,989.05549 | -0.21459 | -0.10526 | 1,749.991536 | -1,989.02174 | -0.22244 | -0.11876 |
231 | 232 | OC1=C(F)C(F)=C(CS1)O | PSLCJBAGEUMECJ-UHFFFAOYSA-N | -1.535 | 146.13417 | -18.23018 | 300.98675 | 4.31413 | -940.46842 | -0.17818 | -0.08003 | -940.4858 | -0.18035 | -0.07892 | 632.510243 | -940.46834 | -0.17818 | -0.08002 |
232 | 233 | OC1=CC(=C(CS1)O)S(=O)(=O)O | QIOVGCTUDUJFSX-UHFFFAOYSA-N | -0.44 | 176.51839 | -26.15813 | 347.45024 | 4.69544 | -1,365.60498 | -0.19463 | -0.09336 | -1,365.63004 | -0.19328 | -0.09099 | 984.581942 | -1,365.60484 | -0.19466 | -0.09337 |
233 | 234 | OC1=CC(F)=C(CS1)O | RBOBOGQSJQCWLA-UHFFFAOYSA-N | -1.127 | 139.6681 | -17.07818 | 291.5374 | 4.23658 | -841.32595 | -0.1703 | -0.07174 | -841.34178 | -0.17516 | -0.07341 | 526.667749 | -841.32588 | -0.17029 | -0.07173 |
234 | 235 | OC1=C(S(=O)(=O)O)C=C(CS1)O | VTGAPQJWFLPVCZ-UHFFFAOYSA-N | -0.546 | 178.31066 | -29.88219 | 350.23192 | 4.71827 | -1,365.59428 | -0.19483 | -0.09567 | -1,365.6249 | -0.18939 | -0.08927 | 984.396534 | -1,365.59412 | -0.1948 | -0.09565 |
235 | 236 | OC1=C(C(=O)O)C(=C(CS1)O)C(=O)O | WQUVWCRJJAXIDF-UHFFFAOYSA-N | -0.675 | 173.38996 | -28.82861 | 339.68977 | 4.63175 | -1,118.98567 | -0.20742 | -0.1179 | -1,119.01458 | -0.20751 | -0.11024 | 1,047.62095 | -1,118.98572 | -0.20743 | -0.1179 |
236 | 237 | OC1=C(O)C(O)=C(CS1)O | XEZXQEWJEWFXIN-UHFFFAOYSA-N | -0.805 | 143.76499 | -25.05661 | 297.29795 | 4.28385 | -892.47744 | -0.15387 | -0.06302 | -892.50169 | -0.16249 | -0.06726 | 635.285097 | -892.47743 | -0.15386 | -0.06301 |
237 | 238 | OC1=CC(O)=C(CS1)O | XOLJVERXDYVRNS-UHFFFAOYSA-N | -0.917 | 138.90273 | -22.53532 | 290.76974 | 4.23028 | -817.32641 | -0.15937 | -0.06518 | -817.34823 | -0.16737 | -0.06883 | 528.4608 | -817.32636 | -0.15937 | -0.06518 |
238 | 239 | OC1=CC(=C(CS1)O)C(=O)O | YGQJECQXOHVPGG-UHFFFAOYSA-N | -0.912 | 154.60879 | -25.26665 | 313.35751 | 4.41565 | -930.58338 | -0.19075 | -0.09508 | -930.60711 | -0.19049 | -0.09788 | 706.846208 | -930.58327 | -0.19072 | -0.09505 |
239 | 240 | OC1=C(N)C=C(CS1)O | ZZYZOAGYNBKIBL-UHFFFAOYSA-N | -1.079 | 143.48321 | -29.15871 | 298.02484 | 4.28982 | -797.46686 | -0.14983 | -0.05828 | -797.49377 | -0.16167 | -0.06611 | 528.243908 | -797.46676 | -0.14981 | -0.05821 |
240 | 241 | O=C1COC(=O)C=C1 | HGOKODQCVJQNJB-UHFFFAOYSA-N | -0.707 | 122.53355 | -18.45625 | 265.83383 | 4.02563 | -418.1391 | -0.24123 | -0.15047 | -418.15478 | -0.24468 | -0.14712 | 346.306672 | -418.13908 | -0.24123 | -0.1505 |
241 | 242 | O=C1COC(=O)C(=C1)O | BYPADMWHVORCME-UHFFFAOYSA-N | -0.214 | 126.63358 | -20.56936 | 271.48499 | 4.07201 | -493.3121 | -0.23355 | -0.13652 | -493.32919 | -0.24243 | -0.13518 | 434.875413 | -493.3121 | -0.23359 | -0.13652 |
242 | 243 | O=C1COC(=O)C(C(=O)O)=C1C(=O)O | GCDAHOYWCBKYAW-UHFFFAOYSA-N | -0.741 | 165.57871 | -28.30701 | 328.83563 | 4.54268 | -794.91622 | -0.27261 | -0.19407 | -794.94049 | -0.26988 | -0.18516 | 909.825775 | -794.91619 | -0.27234 | -0.19406 |
243 | 244 | O=C1COC(=O)C=C1S(=O)(=O)O | ITZMSDISYNXRMI-UHFFFAOYSA-N | -0.714 | 166.9749 | -24.50883 | 333.76795 | 4.58315 | -1,041.55414 | -0.27325 | -0.18304 | -1,041.57577 | -0.2668 | -0.16988 | 853.097815 | -1,041.55414 | -0.27324 | -0.18302 |
244 | 245 | O=C1COC(=O)C(N)=C1N | JLHXOOPEANKWES-UHFFFAOYSA-N | -1.069 | 139.9167 | -30.1704 | 290.73421 | 4.22999 | -528.766 | -0.18777 | -0.10579 | -528.79457 | -0.18462 | -0.11102 | 531.379842 | -528.76593 | -0.18776 | -0.10578 |
245 | 246 | O=C1COC(=O)C=C1C(=O)O | JYYOEEFXJLRZIP-UHFFFAOYSA-N | -0.799 | 145.70388 | -26.51298 | 300.50661 | 4.31019 | -606.53314 | -0.25855 | -0.1824 | -606.55554 | -0.26337 | -0.17156 | 592.085662 | -606.53309 | -0.25855 | -0.18241 |
246 | 247 | O=C1COC(=O)C(F)=C1 | KMMIFVMIPGHGIG-UHFFFAOYSA-N | -0.39 | 129.0794 | -17.47297 | 276.466 | 4.11289 | -517.29308 | -0.24805 | -0.1508 | -517.30739 | -0.25032 | -0.14708 | 431.221546 | -517.29302 | -0.24807 | -0.15082 |
247 | 248 | O=C1COC(=O)C(=C1)N | LNXIYCHFRSNSHL-UHFFFAOYSA-N | -0.687 | 131.54946 | -25.57555 | 279.76242 | 4.13994 | -473.46156 | -0.21607 | -0.11858 | -473.48567 | -0.22295 | -0.11989 | 433.989404 | -473.46155 | -0.21605 | -0.11857 |
248 | 249 | O=C1COC(=O)C(S(=O)(=O)O)=C1S(=O)(=O)O | NMASFSJVCHMGAU-UHFFFAOYSA-N | -0.641 | 200.97129 | -27.32073 | 378.26585 | 4.94834 | -1,664.95148 | -0.28483 | -0.20332 | -1,664.97699 | -0.27625 | -0.1903 | 1,575.127067 | -1,664.9515 | -0.28487 | -0.20336 |
249 | 250 | O=C1COC(=O)C(O)=C1O | OGAKWQVXCBPRIC-UHFFFAOYSA-N | -0.164 | 132.23829 | -28.43757 | 280.04946 | 4.1423 | -568.46661 | -0.23565 | -0.1341 | -568.49227 | -0.23219 | -0.13372 | 531.77307 | -568.46661 | -0.23562 | -0.13409 |
250 | 251 | O=C1COC(=O)C=C1F | QIROELZMFWQPAT-UHFFFAOYSA-N | -0.339 | 129.22904 | -18.03571 | 276.71018 | 4.11489 | -517.29211 | -0.25538 | -0.15625 | -517.30707 | -0.25637 | -0.15108 | 430.121999 | -517.29206 | -0.2554 | -0.15631 |
251 | 252 | O=C1COC(=O)C(F)=C1F | RHPFINVVOGRCRF-UHFFFAOYSA-N | -0.678 | 135.41433 | -16.84768 | 285.31852 | 4.18554 | -616.43865 | -0.2612 | -0.1566 | -616.45207 | -0.26111 | -0.15129 | 526.939074 | -616.43863 | -0.26118 | -0.1566 |
252 | 253 | O=C1COC(=O)C(=C1)S(=O)(=O)O | SFPMEDJHZBDJCR-UHFFFAOYSA-N | -0.673 | 166.50005 | -23.24856 | 332.47728 | 4.57256 | -1,041.55492 | -0.26438 | -0.18107 | -1,041.57514 | -0.25739 | -0.16974 | 856.317542 | -1,041.55492 | -0.26437 | -0.18105 |
253 | 254 | O=C1COC(=O)C=C1N | VUZBQPROQYJCIM-UHFFFAOYSA-N | -0.662 | 131.71553 | -26.29897 | 280.31866 | 4.14451 | -473.45721 | -0.22766 | -0.13164 | -473.48206 | -0.22219 | -0.13043 | 433.115384 | -473.45718 | -0.22768 | -0.13166 |
254 | 255 | O=C1COC(=O)C=C1O | XDPWDNGBHRJRLE-UHFFFAOYSA-N | -0.142 | 126.89515 | -22.14284 | 272.20813 | 4.07795 | -493.30834 | -0.24857 | -0.14849 | -493.32745 | -0.25625 | -0.14351 | 433.852241 | -493.30831 | -0.24862 | -0.14847 |
255 | 256 | O=C1COC(=O)C(=C1)C(=O)O | XTAXZHBJQVXNIK-UHFFFAOYSA-N | -0.749 | 145.49798 | -25.18619 | 300.42865 | 4.30955 | -606.53375 | -0.25519 | -0.18103 | -606.55453 | -0.25459 | -0.17232 | 593.645954 | -606.53373 | -0.25526 | -0.18106 |
256 | 257 | OC1=CC=C(CO1)O | XSDXTNKXZWRWGA-UHFFFAOYSA-N | -0.186 | 124.81645 | -21.73042 | 269.8908 | 4.05893 | -419.30957 | -0.14851 | -0.03442 | -419.3262 | -0.15658 | -0.04172 | 368.116753 | -419.30955 | -0.14852 | -0.03443 |
257 | 258 | OC1=C(O)C(O)=C(CO1)O | BBZJHRNCGGFKSH-UHFFFAOYSA-N | -0.076 | 135.30675 | -28.65445 | 285.38686 | 4.1861 | -569.60904 | -0.13541 | -0.03951 | -569.63214 | -0.14399 | -0.03694 | 554.320701 | -569.60903 | -0.1354 | -0.03951 |
258 | 259 | OC1=C(S(=O)(=O)O)C(=C(CO1)O)S(=O)(=O)O | DEZIVCHQPVHDCK-UHFFFAOYSA-N | -0.394 | 196.72397 | -21.58249 | 371.73123 | 4.89471 | -1,666.18536 | -0.21923 | -0.10551 | -1,666.20272 | -0.21152 | -0.09676 | 1,631.574285 | -1,666.18548 | -0.21923 | -0.10552 |
259 | 260 | OC1=C(N)C=C(CO1)O | DKYSYNZIRQRONJ-UHFFFAOYSA-N | -0.626 | 134.99783 | -27.97815 | 285.8063 | 4.18954 | -474.59464 | -0.11707 | -0.0297 | -474.61759 | -0.13 | -0.03616 | 454.789859 | -474.59438 | -0.11705 | -0.02971 |
260 | 261 | OC1=C(C(=O)O)C(=C(CO1)O)C(=O)O | GDMCYOLBHNDJJL-UHFFFAOYSA-N | -0.59 | 165.1114 | -31.11076 | 328.12456 | 4.53684 | -796.13252 | -0.20081 | -0.10322 | -796.16135 | -0.20149 | -0.09962 | 944.1705 | -796.13248 | -0.20077 | -0.1032 |
261 | 262 | OC1=CC(=C(CO1)O)C(=O)O | GNQNMJZLLGRGRJ-UHFFFAOYSA-N | -0.266 | 148.41716 | -34.50802 | 305.27094 | 4.34929 | -607.70267 | -0.17476 | -0.08403 | -607.73683 | -0.17409 | -0.08981 | 618.504849 | -607.70263 | -0.17473 | -0.08399 |
262 | 263 | OC1=CC(O)=C(CO1)O | JWVMYPSYCNTGAH-UHFFFAOYSA-N | -0.146 | 130.11762 | -27.01977 | 277.70273 | 4.12304 | -494.46281 | -0.14238 | -0.03166 | -494.48459 | -0.15125 | -0.03593 | 455.743398 | -494.4628 | -0.14237 | -0.03169 |
263 | 264 | OC1=C(O)C=C(CO1)O | KISABMKZGBQUKR-UHFFFAOYSA-N | -0.319 | 130.48587 | -27.26125 | 278.67672 | 4.13103 | -494.45421 | -0.13653 | -0.03424 | -494.47691 | -0.14638 | -0.0411 | 454.889248 | -494.45417 | -0.13651 | -0.03423 |
264 | 265 | OC1=C(C(=O)O)C=C(CO1)O | KVTVSMPLDNSUNH-UHFFFAOYSA-N | -0.26 | 148.68751 | -34.96598 | 305.81036 | 4.35371 | -607.71214 | -0.18009 | -0.0709 | -607.744 | -0.17956 | -0.07731 | 619.025608 | -607.71215 | -0.18006 | -0.07089 |
265 | 266 | OC1=C(S(=O)(=O)O)C=C(CO1)O | OBWJLDNSJFDLPP-UHFFFAOYSA-N | -0.189 | 170.19536 | -32.87342 | 340.90553 | 4.64173 | -1,042.73546 | -0.18716 | -0.07411 | -1,042.7664 | -0.18341 | -0.07159 | 885.802413 | -1,042.73539 | -0.18716 | -0.07407 |
266 | 267 | OC1=C(F)C(F)=C(CO1)O | OLGSLVVXTABENU-UHFFFAOYSA-N | -0.858 | 137.84524 | -19.48997 | 289.93355 | 4.22342 | -617.59976 | -0.15943 | -0.04543 | -617.61501 | -0.16173 | -0.04643 | 550.62392 | -617.59973 | -0.15942 | -0.04544 |
267 | 268 | OC1=CC(=C(CO1)O)S(=O)(=O)O | QZNMNSSVLORDRA-UHFFFAOYSA-N | -0.075 | 167.89437 | -27.34783 | 335.37916 | 4.59638 | -1,042.74647 | -0.18778 | -0.08161 | -1,042.77031 | -0.18735 | -0.08193 | 887.685146 | -1,042.74653 | -0.18779 | -0.08159 |
268 | 269 | OC1=C(N)C(N)=C(CO1)O | UBJLHBPQJQSCIP-UHFFFAOYSA-N | -0.482 | 143.77843 | -24.54942 | 299.16791 | 4.2992 | -529.90715 | -0.13769 | -0.03313 | -529.93201 | -0.14887 | -0.03574 | 555.127483 | -529.9071 | -0.13767 | -0.0331 |
269 | 270 | OC1=CC(F)=C(CO1)O | VRRZQONCYYOTRM-UHFFFAOYSA-N | -0.302 | 131.1252 | -19.42 | 279.35756 | 4.13662 | -518.46341 | -0.15635 | -0.0378 | -518.47769 | -0.16119 | -0.04298 | 453.906235 | -518.4634 | -0.15635 | -0.03781 |
270 | 271 | OC1=CC(N)=C(CO1)O | XEXZWTQORCOJCM-UHFFFAOYSA-N | -0.654 | 134.6672 | -26.92565 | 285.02749 | 4.18315 | -474.60309 | -0.12728 | -0.03302 | -474.62602 | -0.13781 | -0.02724 | 455.508432 | -474.60295 | -0.1273 | -0.03303 |
271 | 272 | OC1=C(F)C=C(CO1)O | ZBMSYDVQASWMDY-UHFFFAOYSA-N | -0.352 | 131.98453 | -22.46096 | 281.28616 | 4.15245 | -518.45275 | -0.15136 | -0.04349 | -518.47105 | -0.15699 | -0.04627 | 452.986466 | -518.45275 | -0.15136 | -0.04349 |
272 | 273 | O=c1[nH][nH]c(=O)cc1 | BGRDGMRNKXEXQD-UHFFFAOYSA-N | -1.242 | 121.59036 | -30.55194 | 264.89674 | 4.01794 | -414.31805 | -0.21279 | -0.11763 | -414.35228 | -0.21409 | -0.11352 | 350.300396 | -414.31807 | -0.21276 | -0.11761 |
273 | 274 | O=c1[nH][nH]c(=O)c(c1)N | BTKYZKKZTUGJJW-UHFFFAOYSA-N | -2.245 | 130.6576 | -37.34272 | 278.8753 | 4.13266 | -469.63481 | -0.20172 | -0.08857 | -469.67495 | -0.20727 | -0.08885 | 437.83823 | -469.63482 | -0.20172 | -0.08858 |
274 | 275 | O=c1[nH][nH]c(=O)c(F)c1 | FULAJHHIPZZXRI-UHFFFAOYSA-N | -1.076 | 128.54366 | -30.66743 | 275.93147 | 4.1085 | -513.46989 | -0.22288 | -0.12008 | -513.5044 | -0.22066 | -0.11497 | 433.608424 | -513.46983 | -0.22247 | -0.11955 |
275 | 276 | O=c1[nH][nH]c(=O)c(F)c1F | GSQFODZFSAEISZ-UHFFFAOYSA-N | -1.197 | 134.51793 | -30.03856 | 284.64424 | 4.18001 | -612.61427 | -0.22977 | -0.12026 | -612.64809 | -0.22386 | -0.11407 | 531.138679 | -612.61428 | -0.22973 | -0.12024 |
276 | 277 | O=c1[nH][nH]c(=O)c(C(=O)O)c1C(=O)O | GWDXPUHNHOASLT-UHFFFAOYSA-N | -1.413 | 167.37613 | -48.29744 | 334.17345 | 4.58648 | -791.09971 | -0.24441 | -0.15651 | -791.15135 | -0.23125 | -0.15192 | 912.17952 | -791.09972 | -0.2444 | -0.15647 |
277 | 278 | O=c1[nH][nH]c(=O)c(c1)C(=O)O | HZKJGESRQHQQSL-UHFFFAOYSA-N | -1.631 | 144.44727 | -38.37086 | 299.15215 | 4.29907 | -602.71621 | -0.24073 | -0.15223 | -602.75777 | -0.22694 | -0.14391 | 597.980859 | -602.71621 | -0.24072 | -0.15223 |
278 | 279 | O=c1[nH][nH]c(=O)c(S(=O)(=O)O)c1S(=O)(=O)O | KEJOQFWTKMEDOL-UHFFFAOYSA-N | -0.898 | 200.53107 | -42.3019 | 378.52605 | 4.95047 | -1,661.13537 | -0.27258 | -0.17769 | -1,661.1841 | -0.24488 | -0.16171 | 1,572.553534 | -1,661.13537 | -0.27256 | -0.17764 |
279 | 280 | O=c1[nH][nH]c(=O)c(c1)S(=O)(=O)O | KSCXZSHGZSYMIZ-UHFFFAOYSA-N | -1.177 | 165.38345 | -35.07166 | 331.11437 | 4.56138 | -1,037.73732 | -0.25 | -0.15573 | -1,037.77625 | -0.23296 | -0.14193 | 860.418107 | -1,037.73739 | -0.25003 | -0.15572 |
280 | 281 | O=c1[nH][nH]c(=O)c(O)c1O | RUYJROCRMWBWMU-UHFFFAOYSA-N | -1.652 | 130.15757 | -36.59097 | 277.21645 | 4.11905 | -564.64821 | -0.21336 | -0.09521 | -564.68873 | -0.21961 | -0.09435 | 537.166934 | -564.64823 | -0.2133 | -0.09518 |
281 | 282 | O=c1[nH][nH]c(=O)c(N)c1N | VJQVBWCHFIPQKI-UHFFFAOYSA-N | -2.254 | 139.07002 | -41.83083 | 290.21663 | 4.22574 | -524.93813 | -0.1712 | -0.06965 | -524.98199 | -0.17415 | -0.07404 | 535.508711 | -524.93808 | -0.17119 | -0.06964 |
282 | 283 | O=c1[nH][nH]c(=O)c(c1)O | ZQIGFOZNQXGCMO-UHFFFAOYSA-N | -1.441 | 125.72649 | -33.57319 | 270.73224 | 4.06583 | -489.48728 | -0.21772 | -0.10527 | -489.52405 | -0.21662 | -0.10262 | 438.749092 | -489.4873 | -0.21772 | -0.10527 |
283 | 284 | OC1=CC=C(O)NN1 | WFIGDDNTKKKHFD-UHFFFAOYSA-N | -0.68 | 123.40758 | -24.50137 | 268.52144 | 4.04769 | -415.46938 | -0.15977 | -0.04279 | -415.49625 | -0.16646 | -0.04687 | 371.748004 | -415.46937 | -0.15978 | -0.04281 |
284 | 285 | OC1=C(O)C(O)=C(O)NN1 | DTOXFKMAGHRXOV-UHFFFAOYSA-N | -0.361 | 133.97289 | -33.37108 | 284.01484 | 4.17484 | -565.77084 | -0.14809 | -0.04422 | -565.80674 | -0.15589 | -0.04257 | 558.39816 | -565.77086 | -0.1481 | -0.04425 |
285 | 286 | OC1=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(O)NN1 | FECOCXFVVGDRCO-UHFFFAOYSA-N | -0.59 | 195.7611 | -27.42617 | 370.82678 | 4.88729 | -1,662.34247 | -0.20606 | -0.09332 | -1,662.37324 | -0.19622 | -0.08456 | 1,635.127511 | -1,662.34275 | -0.20605 | -0.09331 |
286 | 287 | OC1=CC(O)=C(O)NN1 | GHROHRRYSPGBMU-UHFFFAOYSA-N | -0.497 | 128.95258 | -30.6567 | 277.09369 | 4.11804 | -490.61944 | -0.15297 | -0.04422 | -490.65294 | -0.16051 | -0.04671 | 459.467625 | -490.61943 | -0.15296 | -0.04422 |
287 | 288 | OC1=CC(S(=O)(=O)O)=C(O)NN1 | GMBREYGVIFZAHS-UHFFFAOYSA-N | -0.706 | 166.9464 | -31.94776 | 334.33171 | 4.58778 | -1,038.90466 | -0.18438 | -0.07193 | -1,038.94013 | -0.18162 | -0.07088 | 890.348012 | -1,038.90461 | -0.18438 | -0.07194 |
288 | 289 | OC1=CC(F)=C(O)NN1 | JDGRGULNQNIYKR-UHFFFAOYSA-N | -0.645 | 129.78013 | -23.46186 | 277.97211 | 4.12525 | -514.61909 | -0.164 | -0.04898 | -514.64576 | -0.16817 | -0.05119 | 457.614656 | -514.61906 | -0.164 | -0.04898 |
289 | 290 | OC1=CC(N)=C(O)NN1 | LIYCFVDPKOYJCR-UHFFFAOYSA-N | -0.675 | 133.4529 | -27.66297 | 284.83901 | 4.18161 | -470.76798 | -0.14531 | -0.03845 | -470.79993 | -0.1543 | -0.04258 | 459.046187 | -470.76801 | -0.14529 | -0.03846 |
290 | 291 | OC1=C(N)C(N)=C(O)NN1 | LPKPDTIZBAQZTL-UHFFFAOYSA-N | -0.764 | 142.57069 | -27.82068 | 298.07321 | 4.29022 | -526.06779 | -0.13805 | -0.03339 | -526.10126 | -0.14718 | -0.03404 | 557.508061 | -526.06787 | -0.13804 | -0.03341 |
291 | 292 | OC1=CC(C(=O)O)=C(O)NN1 | QSONNLGGOKBWJL-UHFFFAOYSA-N | -1.026 | 146.24235 | -30.42267 | 303.16878 | 4.33203 | -603.89151 | -0.16791 | -0.06731 | -603.9239 | -0.17229 | -0.07318 | 626.738829 | -603.8915 | -0.16792 | -0.06733 |
292 | 293 | OC1=C(C(=O)O)C(C(=O)O)=C(O)NN1 | WLMKPXXKHUIVOQ-UHFFFAOYSA-N | -1.034 | 164.4217 | -36.80586 | 328.21417 | 4.53758 | -792.29279 | -0.19387 | -0.1067 | -792.33536 | -0.19175 | -0.10026 | 945.924808 | -792.29278 | -0.19382 | -0.1067 |
293 | 294 | OC1=C(F)C(F)=C(O)NN1 | YULJMVOGNMWASJ-UHFFFAOYSA-N | -0.888 | 135.98899 | -22.58112 | 286.50806 | 4.1953 | -613.76303 | -0.1702 | -0.05214 | -613.78893 | -0.17154 | -0.05362 | 554.890292 | -613.76298 | -0.1702 | -0.05215 |
294 | 295 | O=c1ssc(=O)cc1 | YGXNRRKGZPIMMM-UHFFFAOYSA-N | -1.644 | 134.59815 | -10.4074 | 282.51358 | 4.16252 | -1,099.74392 | -0.23515 | -0.15837 | -1,099.75275 | -0.23437 | -0.15399 | 483.499537 | -1,099.74394 | -0.23514 | -0.15838 |
295 | 296 | O=c1ssc(=O)c(O)c1O | ARHYEKVROGIPAW-UHFFFAOYSA-N | -1.475 | 143.41366 | -17.05848 | 295.21282 | 4.26674 | -1,250.06933 | -0.23724 | -0.14259 | -1,250.08728 | -0.23431 | -0.1413 | 699.98494 | -1,250.06927 | -0.23724 | -0.14259 |
296 | 297 | O=c1ssc(=O)c(c1)N | BHIFHIWPXJUVLG-UHFFFAOYSA-N | -2.464 | 143.25656 | -17.21492 | 295.67779 | 4.27056 | -1,155.06153 | -0.22353 | -0.13484 | -1,155.07873 | -0.22526 | -0.13426 | 585.585604 | -1,155.06154 | -0.22355 | -0.13483 |
297 | 298 | O=c1ssc(=O)c(c1)C(=O)O | LHNZVGCRUXGWCR-UHFFFAOYSA-N | -1.746 | 156.92733 | -16.90792 | 315.90704 | 4.43657 | -1,288.13478 | -0.25633 | -0.18525 | -1,288.1495 | -0.24323 | -0.17455 | 766.142713 | -1,288.1348 | -0.25632 | -0.18525 |
298 | 299 | O=c1ssc(=O)c(N)c1N | NEXSOVQQHIRNNK-UHFFFAOYSA-N | -2.802 | 150.78134 | -21.42058 | 305.95839 | 4.35493 | -1,210.36452 | -0.1946 | -0.1172 | -1,210.38643 | -0.18928 | -0.12121 | 699.007946 | -1,210.36441 | -0.19469 | -0.11758 |
299 | 300 | O=c1ssc(=O)c(c1)S(=O)(=O)O | NLDDQDDMAKOQQE-UHFFFAOYSA-N | -1.359 | 177.89476 | -15.55949 | 348.36665 | 4.70296 | -1,723.15681 | -0.25861 | -0.18479 | -1,723.17158 | -0.24443 | -0.17234 | 1,055.617103 | -1,723.15684 | -0.2586 | -0.18476 |