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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | 1 | O=C1CC(=O)C=C1 | MCFZBCCYOPSZLG-UHFFFAOYSA-N | -0.487 | 115.6601 | -15.48447 | 255.66026 | 3.94214 | -342.98348 | -0.22094 | -0.14505 | -342.99789 | -0.22923 | -0.14468 | 265.212553 | -342.98347 | -0.22092 | -0.14506 |
1 | 2 | O=C1CC(=O)C(O)=C1O | FGTVOMHLQDTQAT-UHFFFAOYSA-N | -0.241 | 125.11465 | -21.36507 | 269.30579 | 4.05413 | -493.31815 | -0.23172 | -0.13152 | -493.3384 | -0.23053 | -0.1324 | 432.901603 | -493.31817 | -0.23173 | -0.1315 |
2 | 3 | O=C1CC(=O)C(F)=C1F | FXAKRDFRFAQBST-UHFFFAOYSA-N | -0.587 | 129.33674 | -14.25354 | 276.86728 | 4.11618 | -541.28457 | -0.24345 | -0.15429 | -541.29696 | -0.24752 | -0.15148 | 426.523853 | -541.28462 | -0.24344 | -0.15428 |
3 | 4 | O=C1CC(=O)C=C1N | GHKGYEOOXHAWTF-UHFFFAOYSA-N | -0.9 | 125.22596 | -23.59446 | 270.92754 | 4.06744 | -398.30573 | -0.20462 | -0.12051 | -398.32978 | -0.22211 | -0.12421 | 343.875485 | -398.30572 | -0.20459 | -0.12051 |
4 | 5 | O=C1CC(=O)C(=C1)S(=O)(=O)O | GMEKTKJXSCDXIY-UHFFFAOYSA-N | -0.631 | 161.18676 | -21.90488 | 325.31154 | 4.51375 | -966.39949 | -0.25378 | -0.17946 | -966.42047 | -0.24742 | -0.16766 | 736.169479 | -966.39948 | -0.25377 | -0.17943 |
5 | 6 | O=C1CC(=O)C(S(=O)(=O)O)=C1S(=O)(=O)O | HEZIYSDGPWCXHN-UHFFFAOYSA-N | -0.615 | 200.93677 | -31.01623 | 381.40272 | 4.97408 | -1,589.79664 | -0.25461 | -0.18868 | -1,589.82871 | -0.25097 | -0.18098 | 1,402.620632 | -1,589.79662 | -0.25465 | -0.1887 |
6 | 7 | O=C1CC(=O)C=C1O | HLLPEXXYFOWVMA-UHFFFAOYSA-N | -0.266 | 120.26761 | -19.04049 | 261.95217 | 3.99378 | -418.154 | -0.22244 | -0.13864 | -418.17185 | -0.23286 | -0.1379 | 344.214124 | -418.15398 | -0.22249 | -0.13863 |
7 | 8 | O=C1CC(=O)C=C1C(=O)O | MGARJHAIVFZUBV-UHFFFAOYSA-N | -0.915 | 139.62266 | -23.47024 | 292.05835 | 4.24085 | -531.37863 | -0.24711 | -0.17851 | -531.39996 | -0.24384 | -0.16966 | 490.744553 | -531.37859 | -0.24709 | -0.17852 |
8 | 9 | O=C1CC(=O)C(N)=C1N | PZPAIYYSRPVTRA-UHFFFAOYSA-N | -1.206 | 134.63754 | -28.15904 | 284.26639 | 4.17691 | -453.61528 | -0.18594 | -0.10084 | -453.64414 | -0.18403 | -0.11033 | 431.984603 | -453.61525 | -0.18594 | -0.10082 |
9 | 10 | O=C1CC(=O)C(C(=O)O)=C1C(=O)O | QLGSJNWSAMBDMI-UHFFFAOYSA-N | -0.966 | 160.26689 | -28.36543 | 320.82156 | 4.47691 | -719.76676 | -0.25211 | -0.19523 | -719.79353 | -0.24906 | -0.18584 | 781.659875 | -719.76676 | -0.25211 | -0.19524 |
10 | 11 | O=C1CC(=O)C=C1F | XVCHEZRSXGJYDT-UHFFFAOYSA-N | -0.524 | 122.56845 | -15.19324 | 266.56851 | 4.03166 | -442.1373 | -0.23178 | -0.14933 | -442.15106 | -0.23816 | -0.14749 | 340.454653 | -442.13733 | -0.23178 | -0.14933 |
11 | 12 | C1C(O)=CC=C1O | KTSNTVHLCKKPFE-UHFFFAOYSA-N | 0.025 | 117.92728 | -21.62047 | 259.68654 | 3.97518 | -344.15995 | -0.15143 | -0.0362 | -344.17889 | -0.1601 | -0.04252 | 284.551482 | -344.15998 | -0.15141 | -0.03619 |
12 | 13 | C1C(O)=C(C(=O)O)C(=C1O)C(=O)O | AEVQXUUICHCAGT-UHFFFAOYSA-N | -0.867 | 159.96315 | -36.04717 | 320.23222 | 4.47207 | -720.9837 | -0.20239 | -0.11279 | -721.02021 | -0.20035 | -0.10352 | 815.101906 | -720.98372 | -0.20238 | -0.11279 |
13 | 14 | C1C(O)=C(S(=O)(=O)O)C=C1O | AGBVDEPBWPZZAX-UHFFFAOYSA-N | -0.225 | 162.59179 | -29.46586 | 327.48068 | 4.53156 | -967.59249 | -0.18426 | -0.07844 | -967.62153 | -0.18412 | -0.07587 | 764.270543 | -967.59251 | -0.18428 | -0.0785 |
14 | 15 | C1C(O)=CC(N)=C1O | FFVDMIBFOXULTA-UHFFFAOYSA-N | -0.681 | 128.51169 | -28.67951 | 276.32682 | 4.11175 | -399.45334 | -0.12211 | -0.02813 | -399.47987 | -0.13572 | -0.03158 | 362.798553 | -399.45331 | -0.12211 | -0.02811 |
15 | 16 | C1C(O)=C(O)C(O)=C1O | GESQDUURIFFZPE-UHFFFAOYSA-N | -0.461 | 129.33909 | -32.41291 | 277.13722 | 4.1184 | -494.4639 | -0.13747 | -0.04181 | -494.49374 | -0.14797 | -0.038 | 451.863736 | -494.46388 | -0.13746 | -0.04178 |
16 | 17 | C1C(O)=C(F)C=C1O | LLYKNQJBRVSOKM-UHFFFAOYSA-N | -0.499 | 124.8009 | -20.53777 | 269.85261 | 4.05862 | -443.31224 | -0.15775 | -0.04141 | -443.33022 | -0.16346 | -0.0438 | 360.819217 | -443.31225 | -0.15774 | -0.0414 |
17 | 18 | C1C(O)=C(C(=O)O)C=C1O | MNUWTZMSGDEDDZ-UHFFFAOYSA-N | -0.556 | 141.53259 | -26.8621 | 296.50627 | 4.27736 | -532.58074 | -0.17347 | -0.07996 | -532.6037 | -0.17872 | -0.08681 | 517.256444 | -532.58075 | -0.17349 | -0.07997 |
18 | 19 | C1C(O)=C(S(=O)(=O)O)C(=C1O)S(=O)(=O)O | RCUUZWDAGMRRAN-UHFFFAOYSA-N | -0.468 | 193.11036 | -24.43795 | 367.4969 | 4.85996 | -1,591.03756 | -0.21783 | -0.10533 | -1,591.05982 | -0.20914 | -0.09248 | 1,464.903356 | -1,591.03758 | -0.21786 | -0.10533 |
19 | 20 | C1C(O)=C(N)C(N)=C1O | VJTKQVDLWNVEDZ-UHFFFAOYSA-N | -0.748 | 138.16662 | -35.05023 | 289.8882 | 4.22304 | -454.74444 | -0.10948 | -0.03322 | -454.77804 | -0.12528 | -0.03079 | 451.519452 | -454.74433 | -0.10947 | -0.03319 |
20 | 21 | C1C(O)=C(O)C=C1O | ZLIRVDGVFIQXDS-UHFFFAOYSA-N | 0.002 | 123.72936 | -29.36602 | 268.35662 | 4.04634 | -419.31065 | -0.14073 | -0.03431 | -419.33728 | -0.15156 | -0.03859 | 362.738166 | -419.31066 | -0.14073 | -0.03429 |
21 | 22 | C1C(O)=C(F)C(F)=C1O | ZTOCSLJYDBWROP-UHFFFAOYSA-N | -0.925 | 131.51478 | -18.9369 | 279.73994 | 4.13976 | -542.45954 | -0.16522 | -0.04581 | -542.47592 | -0.16777 | -0.04303 | 447.914268 | -542.45957 | -0.16521 | -0.04579 |
22 | 23 | O=C1NC(=O)C=C1 | PEEHTFAAVSWFBL-UHFFFAOYSA-N | -0.533 | 111.49596 | -17.192 | 248.80852 | 3.88591 | -359.05176 | -0.24007 | -0.14491 | -359.07028 | -0.24983 | -0.14548 | 271.117982 | -359.05175 | -0.23992 | -0.14491 |
23 | 24 | O=C1NC(=O)C=C1F | BKTAWDAUXDVFMU-UHFFFAOYSA-N | -0.356 | 118.49085 | -16.58928 | 260.55128 | 3.98228 | -458.20251 | -0.25169 | -0.14779 | -458.22012 | -0.25893 | -0.14699 | 346.552238 | -458.20252 | -0.25169 | -0.14779 |
24 | 25 | O=C1NC(=O)C(=C1)S(=O)(=O)O | BYKGZWMDFQXYHG-UHFFFAOYSA-N | -0.966 | 157.29051 | -23.50291 | 319.63432 | 4.46716 | -982.46605 | -0.27254 | -0.17886 | -982.49139 | -0.26652 | -0.16804 | 743.144676 | -982.46606 | -0.27252 | -0.17887 |
25 | 26 | O=C1NC(=O)C(C(=O)O)=C1C(=O)O | HVOZDRXTDYWFOA-UHFFFAOYSA-N | -1.155 | 156.4219 | -30.90352 | 315.30253 | 4.43161 | -735.83529 | -0.25619 | -0.19934 | -735.8673 | -0.26313 | -0.18984 | 787.596467 | -735.83534 | -0.25617 | -0.19934 |
26 | 27 | O=C1NC(=O)C(=C1)O | MFWGCJNCNXVCGU-UHFFFAOYSA-N | -0.505 | 116.23673 | -20.5115 | 256.1782 | 3.94639 | -434.21809 | -0.24586 | -0.13453 | -434.2398 | -0.24194 | -0.1357 | 350.074201 | -434.21806 | -0.24583 | -0.13452 |
27 | 28 | O=C1NC(=O)C(=C1)C(=O)O | NGXJXICIZGSUPN-UHFFFAOYSA-N | -1.013 | 135.6776 | -25.25011 | 285.78044 | 4.18933 | -547.44638 | -0.25614 | -0.17895 | -547.4723 | -0.26276 | -0.17052 | 497.048185 | -547.44637 | -0.25605 | -0.17897 |
28 | 29 | O=C1NC(=O)C(O)=C1O | RKTMDCWOSHFYMP-UHFFFAOYSA-N | -0.385 | 122.4115 | -29.33724 | 266.20778 | 4.0287 | -509.36818 | -0.21854 | -0.12756 | -509.39892 | -0.2151 | -0.13262 | 436.737621 | -509.36816 | -0.21851 | -0.12758 |
29 | 30 | O=C1NC(=O)C(=C1)N | TUZVMPXGFZSNBG-UHFFFAOYSA-N | -0.912 | 121.17666 | -25.05841 | 264.59451 | 4.01546 | -414.3705 | -0.21764 | -0.11529 | -414.39816 | -0.21213 | -0.12056 | 349.841479 | -414.37048 | -0.21764 | -0.11526 |
30 | 31 | O=C1NC(=O)C(N)=C1N | TWZLNDBZJIVZDI-UHFFFAOYSA-N | -1.04 | 131.07133 | -29.18072 | 278.65411 | 4.13085 | -469.66884 | -0.16872 | -0.10217 | -469.69972 | -0.16604 | -0.1135 | 437.100659 | -469.66883 | -0.1687 | -0.10217 |
31 | 32 | O=C1NC(=O)C(S(=O)(=O)O)=C1S(=O)(=O)O | VSNHRONTIJLRLP-UHFFFAOYSA-N | -0.759 | 194.54109 | -27.11356 | 369.75322 | 4.87848 | -1,605.87145 | -0.28551 | -0.20114 | -1,605.90128 | -0.27587 | -0.18846 | 1,414.083778 | -1,605.87141 | -0.28547 | -0.20114 |
32 | 33 | O=C1NC(=O)C(F)=C1F | WGEANPDRAHQNMF-UHFFFAOYSA-N | -0.38 | 125.4773 | -15.51013 | 272.14624 | 4.07744 | -557.34549 | -0.26325 | -0.15278 | -557.36159 | -0.26094 | -0.15046 | 432.217259 | -557.34555 | -0.26327 | -0.15278 |
33 | 34 | Oc1[nH]c(O)cc1 | RDUFWJSALXDELV-UHFFFAOYSA-N | -0.178 | 113.81334 | -25.85671 | 253.69321 | 3.926 | -360.21538 | -0.14806 | -0.02812 | -360.24033 | -0.15852 | -0.02086 | 290.851915 | -360.21538 | -0.14807 | -0.02812 |
34 | 35 | Oc1[nH]c(O)cc1O | AABUMLBBOGWWER-UHFFFAOYSA-N | -0.384 | 120.02064 | -30.11008 | 264.00146 | 4.0106 | -435.36153 | -0.14474 | -0.03384 | -435.39325 | -0.15533 | -0.02995 | 368.889952 | -435.36153 | -0.14474 | -0.03385 |
35 | 36 | Oc1[nH]c(O)cc1F | BAHLNROBMUTFBH-UHFFFAOYSA-N | -0.523 | 120.86532 | -25.17428 | 264.29932 | 4.01304 | -459.36156 | -0.15369 | -0.03374 | -459.38589 | -0.1607 | -0.02874 | 367.07897 | -459.36156 | -0.1537 | -0.03375 |
36 | 37 | Oc1[nH]c(O)c(N)c1N | CKVLFOLJZJRCSO-UHFFFAOYSA-N | -0.873 | 134.77467 | -28.89901 | 285.79163 | 4.18942 | -470.80989 | -0.14041 | -0.04144 | -470.83836 | -0.15215 | -0.03577 | 457.342388 | -470.80989 | -0.14042 | -0.04143 |
37 | 38 | Oc1[nH]c(O)c(O)c1O | DDWHRDVUDLPZNR-UHFFFAOYSA-N | -0.346 | 126.14847 | -34.32316 | 273.53143 | 4.08881 | -510.50788 | -0.14363 | -0.04542 | -510.54456 | -0.15414 | -0.04132 | 457.046885 | -510.50789 | -0.14367 | -0.04541 |
38 | 39 | Oc1[nH]c(O)cc1C(=O)O | IBWVJGRTLHBLOF-UHFFFAOYSA-N | -0.858 | 137.47651 | -31.10011 | 290.30235 | 4.22644 | -548.63816 | -0.17208 | -0.05523 | -548.66761 | -0.17827 | -0.06592 | 524.164323 | -548.63818 | -0.1721 | -0.05521 |
39 | 40 | Oc1[nH]c(O)c(C(=O)O)c1C(=O)O | POKLYUAFZQJBCO-UHFFFAOYSA-N | -1.219 | 156.62642 | -35.12495 | 315.16099 | 4.43045 | -737.05711 | -0.1969 | -0.09239 | -737.09116 | -0.19841 | -0.09004 | 821.520624 | -737.05711 | -0.19692 | -0.09241 |
40 | 41 | Oc1[nH]c(O)cc1S(=O)(=O)O | SANLSAHWXLNYEU-UHFFFAOYSA-N | -0.358 | 158.75705 | -33.42262 | 322.07247 | 4.48717 | -983.65269 | -0.18493 | -0.0459 | -983.68621 | -0.18434 | -0.04866 | 772.318755 | -983.65268 | -0.18494 | -0.04588 |
41 | 42 | Oc1[nH]c(O)c(F)c1F | WEWQBYWNWVSGIO-UHFFFAOYSA-N | -0.439 | 127.76909 | -23.86235 | 274.05666 | 4.09312 | -558.50256 | -0.16084 | -0.04795 | -558.52551 | -0.1643 | -0.04565 | 453.891423 | -558.50252 | -0.16083 | -0.04796 |
42 | 43 | Oc1[nH]c(O)cc1N | YJNJBERLKSMQMR-UHFFFAOYSA-N | -0.837 | 124.28326 | -27.99676 | 270.83866 | 4.06671 | -415.51287 | -0.14412 | -0.03023 | -415.53972 | -0.15534 | -0.02766 | 369.395329 | -415.51287 | -0.14411 | -0.03023 |
43 | 44 | Oc1[nH]c(O)c(S(=O)(=O)O)c1S(=O)(=O)O | YXBNLZGJFMFCGV-UHFFFAOYSA-N | -0.359 | 189.9404 | -29.43942 | 361.63018 | 4.81181 | -1,607.0928 | -0.21689 | -0.07414 | -1,607.12259 | -0.20782 | -0.06836 | 1,470.219402 | -1,607.09281 | -0.2169 | -0.07414 |
44 | 45 | O=C1SC(=O)C=C1 | LBQZAEBNLJHCDD-UHFFFAOYSA-N | -1.012 | 117.60841 | -9.92648 | 257.74918 | 3.95929 | -701.74582 | -0.24861 | -0.1623 | -701.7538 | -0.25529 | -0.16101 | 325.969432 | -701.7458 | -0.2486 | -0.16231 |
45 | 46 | O=C1SC(=O)C(F)=C1F | CINLICWHZBQURB-UHFFFAOYSA-N | -0.914 | 131.07391 | -7.25447 | 278.20781 | 4.12718 | -900.0395 | -0.26974 | -0.17166 | -900.0438 | -0.26163 | -0.16789 | 504.514875 | -900.03954 | -0.26973 | -0.17169 |
46 | 47 | O=C1SC(=O)C(=C1)N | CXTJONPNYGHJKK-UHFFFAOYSA-N | -1.352 | 127.05147 | -17.64973 | 272.76208 | 4.08249 | -757.06655 | -0.22798 | -0.13429 | -757.08442 | -0.22241 | -0.13734 | 412.673309 | -757.06653 | -0.22798 | -0.13429 |
47 | 48 | O=C1SC(=O)C(=C1)C(=O)O | GNFOXAPEWQZZLL-UHFFFAOYSA-N | -1.222 | 141.35342 | -16.87645 | 293.56597 | 4.25323 | -890.1378 | -0.26422 | -0.19261 | -890.15171 | -0.26723 | -0.18268 | 571.276734 | -890.13778 | -0.26416 | -0.19261 |
48 | 49 | O=C1SC(=O)C(N)=C1N | HLPMVGCRLNKSHZ-UHFFFAOYSA-N | -1.613 | 136.29897 | -21.87801 | 285.97374 | 4.19092 | -812.36801 | -0.18493 | -0.12088 | -812.39052 | -0.18071 | -0.12937 | 508.730583 | -812.368 | -0.18488 | -0.12098 |
49 | 50 | O=C1SC(=O)C(=C1)O | IFKCAGNCTPPLPH-UHFFFAOYSA-N | -0.508 | 122.10093 | -12.45422 | 264.41277 | 4.01397 | -776.91411 | -0.25343 | -0.1531 | -776.92449 | -0.24832 | -0.15216 | 413.382699 | -776.91407 | -0.25344 | -0.15308 |
50 | 51 | O=C1SC(=O)C(F)=C1 | LGDLKYLTCMPJKU-UHFFFAOYSA-N | -1.06 | 124.38511 | -8.91561 | 268.43333 | 4.04697 | -800.89619 | -0.25887 | -0.16591 | -800.90264 | -0.26184 | -0.16343 | 409.986242 | -800.89614 | -0.25883 | -0.1659 |
51 | 52 | O=C1SC(=O)C(C(=O)O)=C1C(=O)O | OMUTVOCQJHSMBJ-UHFFFAOYSA-N | -1.39 | 165.10162 | -25.95516 | 329.50411 | 4.54816 | -1,078.51752 | -0.2567 | -0.18948 | -1,078.54103 | -0.2613 | -0.18614 | 879.535078 | -1,078.51758 | -0.25674 | -0.18949 |
52 | 53 | O=C1SC(=O)C(=C1)S(=O)(=O)O | XHJYYCSQMJTXQN-UHFFFAOYSA-N | -0.698 | 162.95316 | -15.50521 | 327.17821 | 4.52907 | -1,325.15772 | -0.27572 | -0.19153 | -1,325.17157 | -0.26914 | -0.1806 | 831.887712 | -1,325.15768 | -0.27576 | -0.19154 |
53 | 54 | O=C1SC(=O)C(S(=O)(=O)O)=C1S(=O)(=O)O | XMUPBSYMLJWYTR-UHFFFAOYSA-N | -0.613 | 196.47126 | -18.35533 | 372.11829 | 4.89789 | -1,948.55941 | -0.27534 | -0.20971 | -1,948.57655 | -0.26851 | -0.19756 | 1,551.170995 | -1,948.55934 | -0.27536 | -0.20977 |
54 | 55 | O=C1SC(=O)C(O)=C1O | YTLDXQPEUPDKCR-UHFFFAOYSA-N | -0.522 | 128.03909 | -19.86644 | 274.24782 | 4.09469 | -852.06573 | -0.23032 | -0.14707 | -852.08434 | -0.22571 | -0.14967 | 508.761716 | -852.06566 | -0.23032 | -0.14706 |
55 | 56 | Oc1sc(O)cc1 | VORJRCZQADWAQU-UHFFFAOYSA-N | -0.156 | 119.25799 | -18.64584 | 261.17628 | 3.98741 | -702.91599 | -0.16777 | -0.03436 | -702.93515 | -0.17578 | -0.03792 | 350.980088 | -702.91608 | -0.16778 | -0.03436 |
56 | 57 | Oc1sc(O)c(c1)O | BADJFXHEOBPKRP-UHFFFAOYSA-N | -0.654 | 125.46001 | -21.94053 | 272.02146 | 4.07641 | -778.06547 | -0.17128 | -0.04577 | -778.09 | -0.1796 | -0.04535 | 437.28813 | -778.06551 | -0.17129 | -0.04579 |
57 | 58 | Oc1sc(O)c(c1)S(=O)(=O)O | CTDMHOFQUWMADF-UHFFFAOYSA-N | -0.293 | 163.97946 | -23.11352 | 329.9134 | 4.55152 | -1,326.3483 | -0.20754 | -0.07386 | -1,326.37323 | -0.207 | -0.0735 | 866.398212 | -1,326.34829 | -0.20756 | -0.07387 |
58 | 59 | Oc1sc(O)c(c1)C(=O)O | CYFCJIWTRXEZIG-UHFFFAOYSA-N | -1.055 | 143.87531 | -29.26729 | 298.41204 | 4.293 | -891.3155 | -0.20421 | -0.08332 | -891.34766 | -0.20021 | -0.08932 | 600.66417 | -891.31554 | -0.20425 | -0.08331 |
59 | 60 | Oc1sc(O)c(C(=O)O)c1C(=O)O | HHXTWZYEPJOJGQ-UHFFFAOYSA-N | -1.031 | 160.86795 | -25.55899 | 321.00677 | 4.47843 | -1,079.74418 | -0.20831 | -0.11024 | -1,079.77152 | -0.20694 | -0.1054 | 921.543079 | -1,079.74426 | -0.20832 | -0.11025 |
60 | 61 | Oc1sc(O)c(F)c1 | KQIBYVFUVYAUQU-UHFFFAOYSA-N | -0.55 | 125.93533 | -16.90305 | 271.28692 | 4.07039 | -802.06492 | -0.17376 | -0.04416 | -802.08203 | -0.1791 | -0.04987 | 436.147856 | -802.06502 | -0.17376 | -0.04418 |
61 | 62 | Oc1sc(O)c(N)c1N | OGECASADHQNGEV-UHFFFAOYSA-N | -1.06 | 139.22166 | -24.71866 | 291.86969 | 4.2393 | -813.51524 | -0.1585 | -0.04542 | -813.5417 | -0.16954 | -0.03754 | 534.423991 | -813.51527 | -0.1585 | -0.04544 |
62 | 63 | Oc1sc(O)c(c1)N | RHPOCPLWTWYYDC-UHFFFAOYSA-N | -0.973 | 129.33661 | -19.09099 | 277.64205 | 4.12254 | -758.21552 | -0.16278 | -0.03805 | -758.23567 | -0.1722 | -0.03805 | 437.981276 | -758.21555 | -0.16278 | -0.03806 |
63 | 64 | Oc1sc(O)c(F)c1F | SYYFNPPWFFGDHJ-UHFFFAOYSA-N | -0.776 | 132.50207 | -14.65284 | 280.74027 | 4.14797 | -901.20887 | -0.1815 | -0.05695 | -901.22326 | -0.1838 | -0.05268 | 532.092381 | -901.20907 | -0.18152 | -0.05696 |
64 | 65 | Oc1sc(O)c(O)c1O | VTEMRVJFOHPNBH-UHFFFAOYSA-N | -0.349 | 130.96532 | -24.93368 | 280.26502 | 4.14407 | -853.21477 | -0.16292 | -0.05537 | -853.24332 | -0.17149 | -0.04541 | 534.918892 | -853.21485 | -0.16293 | -0.05539 |
65 | 66 | Oc1sc(O)c(S(=O)(=O)O)c1S(=O)(=O)O | XINNCLHKXQXMLS-UHFFFAOYSA-N | -0.26 | 193.39968 | -17.94137 | 366.13659 | 4.8488 | -1,949.78869 | -0.22777 | -0.09326 | -1,949.80622 | -0.2191 | -0.08346 | 1,605.65364 | -1,949.78878 | -0.22782 | -0.09332 |
66 | 67 | O=C1OC(=O)C=C1 | FPYJFEHAWHCUMM-UHFFFAOYSA-N | -0.53 | 107.77013 | -13.7234 | 242.77736 | 3.83641 | -378.89918 | -0.26305 | -0.16095 | -378.90921 | -0.27345 | -0.15824 | 272.515501 | -378.89916 | -0.26305 | -0.16095 |
67 | 68 | O=C1OC(=O)C(=C1)O | CBYAYVFCOHEVQQ-UHFFFAOYSA-N | -0.373 | 112.7112 | -16.66028 | 250.55044 | 3.90021 | -454.06562 | -0.26939 | -0.14906 | -454.0787 | -0.26334 | -0.1479 | 351.367559 | -454.0656 | -0.2694 | -0.14907 |
68 | 69 | O=C1OC(=O)C(F)=C1F | DZTLWXJLPNCYDV-UHFFFAOYSA-N | -0.53 | 121.76391 | -10.19075 | 266.39426 | 4.03023 | -577.19143 | -0.28622 | -0.16921 | -577.1963 | -0.28677 | -0.16499 | 434.353303 | -577.19148 | -0.28624 | -0.16917 |
69 | 70 | O=C1OC(=O)C(C(=O)O)=C1C(=O)O | IIZWPDXQDJSUAA-UHFFFAOYSA-N | -1.274 | 153.05979 | -25.24181 | 309.64934 | 4.38522 | -755.67777 | -0.27063 | -0.21387 | -755.69768 | -0.27702 | -0.20152 | 789.447978 | -755.67784 | -0.27082 | -0.21386 |
70 | 71 | O=C1OC(=O)C(N)=C1N | KZCKUYSYAPKCTQ-UHFFFAOYSA-N | -1.066 | 127.51153 | -27.0735 | 273.23612 | 4.08638 | -489.52053 | -0.18974 | -0.11376 | -489.54624 | -0.1829 | -0.12295 | 438.854193 | -489.52045 | -0.18979 | -0.11378 |
71 | 72 | O=C1OC(=O)C(O)=C1O | LLJYJTOAIKSLHC-UHFFFAOYSA-N | -0.213 | 118.84737 | -25.52469 | 260.39058 | 3.98096 | -529.21686 | -0.24144 | -0.14119 | -529.23908 | -0.23463 | -0.14436 | 438.542248 | -529.21682 | -0.24147 | -0.1412 |
72 | 73 | O=C1OC(=O)C(=C1)N | UQOVOTLBEHOFOR-UHFFFAOYSA-N | -0.725 | 117.60401 | -22.42672 | 258.77633 | 3.96771 | -434.21997 | -0.2393 | -0.12875 | -434.24085 | -0.2296 | -0.13169 | 351.186359 | -434.21997 | -0.23931 | -0.12875 |
73 | 74 | O=C1OC(=O)C(F)=C1 | VRWIOXNAJVBAFQ-UHFFFAOYSA-N | -0.433 | 114.79162 | -12.18062 | 254.16951 | 3.92991 | -478.04898 | -0.27463 | -0.16405 | -478.05669 | -0.28274 | -0.16081 | 348.265444 | -478.04899 | -0.27461 | -0.16406 |
74 | 75 | O=C1OC(=O)C(=C1)S(=O)(=O)O | VTNBTUFKJGHHSM-UHFFFAOYSA-N | -0.992 | 154.09888 | -19.01092 | 314.57912 | 4.42568 | -1,002.3093 | -0.29124 | -0.19117 | -1,002.32427 | -0.2877 | -0.17981 | 744.265026 | -1,002.30927 | -0.29125 | -0.19118 |
75 | 76 | O=C1OC(=O)C(S(=O)(=O)O)=C1S(=O)(=O)O | XVVKRDIBDYLYHV-UHFFFAOYSA-N | -0.676 | 188.64083 | -20.53626 | 361.34046 | 4.80944 | -1,625.7137 | -0.29492 | -0.21376 | -1,625.73034 | -0.29123 | -0.20108 | 1,428.934572 | -1,625.71351 | -0.29492 | -0.21377 |
76 | 77 | O=C1OC(=O)C(=C1)C(=O)O | ZCURPFHCYMFCBZ-UHFFFAOYSA-N | -0.915 | 132.16996 | -20.22316 | 280.18195 | 4.14339 | -567.29033 | -0.27028 | -0.19398 | -567.30531 | -0.27768 | -0.18295 | 498.633589 | -567.29032 | -0.27027 | -0.19399 |
77 | 78 | Oc1oc(O)cc1 | FNKQFBWKNIGIOS-UHFFFAOYSA-N | -0.209 | 110.43804 | -20.46912 | 248.63561 | 3.88449 | -380.06121 | -0.16222 | -0.03335 | -380.07904 | -0.17071 | -0.02218 | 292.827504 | -380.06121 | -0.1622 | -0.03335 |
78 | 79 | Oc1oc(O)c(O)c1O | BLBBMBKUUHYSMI-UHFFFAOYSA-N | -0.42 | 122.36071 | -29.77733 | 267.51775 | 4.03945 | -530.35498 | -0.16002 | -0.04757 | -530.38627 | -0.16932 | -0.04052 | 460.008914 | -530.35498 | -0.16001 | -0.04758 |
79 | 80 | Oc1oc(O)c(c1)C(=O)O | GEKIFRVQXVMRAK-UHFFFAOYSA-N | -1.028 | 135.66752 | -34.11792 | 287.333 | 4.20207 | -568.45837 | -0.194 | -0.06663 | -568.49216 | -0.19179 | -0.07787 | 522.376272 | -568.45836 | -0.19399 | -0.06663 |
80 | 81 | Oc1oc(O)c(F)c1 | KUBGYCPYFAOIGD-UHFFFAOYSA-N | -0.382 | 117.35744 | -18.47191 | 258.97084 | 3.96931 | -479.20631 | -0.16886 | -0.03749 | -479.22253 | -0.17352 | -0.02938 | 369.59306 | -479.20633 | -0.16886 | -0.03749 |
81 | 82 | Oc1oc(O)c(S(=O)(=O)O)c1S(=O)(=O)O | NBFOOBQBCJTTIE-UHFFFAOYSA-N | -0.448 | 186.92219 | -22.69074 | 356.71109 | 4.77144 | -1,626.92741 | -0.22965 | -0.0826 | -1,626.94738 | -0.21929 | -0.07464 | 1,472.148537 | -1,626.92745 | -0.22968 | -0.08262 |
82 | 83 | Oc1oc(O)c(c1)O | OBLNOXGCENVDNJ-UHFFFAOYSA-N | -0.72 | 116.56035 | -24.43291 | 258.85394 | 3.96835 | -455.20772 | -0.16195 | -0.03916 | -455.2323 | -0.17034 | -0.03093 | 371.243662 | -455.20771 | -0.16194 | -0.03919 |
83 | 84 | Oc1oc(O)c(N)c1N | OUHUBCOHIAMTIW-UHFFFAOYSA-N | -1.293 | 131.42876 | -25.58455 | 282.8094 | 4.16495 | -490.65404 | -0.15289 | -0.03685 | -490.68277 | -0.16468 | -0.03351 | 459.331834 | -490.65405 | -0.15289 | -0.03687 |
84 | 85 | Oc1oc(O)c(C(=O)O)c1C(=O)O | PINNAGUKJHKCLG-UHFFFAOYSA-N | -1.161 | 152.94812 | -31.87638 | 309.68588 | 4.38552 | -756.88321 | -0.21434 | -0.10353 | -756.91289 | -0.21009 | -0.0985 | 824.5968 | -756.88324 | -0.21434 | -0.10354 |
85 | 86 | Oc1oc(O)c(c1)N | URYRQWZHSXBYPB-UHFFFAOYSA-N | -0.885 | 120.8154 | -21.84468 | 264.92499 | 4.01818 | -435.35869 | -0.15869 | -0.03319 | -435.37855 | -0.16769 | -0.02851 | 371.685957 | -435.35869 | -0.15867 | -0.0332 |
86 | 87 | Oc1oc(O)c(F)c1F | XCVVUXAQDAPREC-UHFFFAOYSA-N | -0.216 | 124.25494 | -19.10453 | 269.17045 | 4.05302 | -578.34484 | -0.17638 | -0.05234 | -578.36153 | -0.17821 | -0.04583 | 456.636193 | -578.34482 | -0.17634 | -0.05238 |
87 | 88 | Oc1oc(O)c(c1)S(=O)(=O)O | XISNCCALQTZKCD-UHFFFAOYSA-N | -0.522 | 155.4099 | -24.93167 | 317.28277 | 4.44786 | -1,003.49347 | -0.20114 | -0.05956 | -1,003.5173 | -0.19961 | -0.06002 | 774.920032 | -1,003.49348 | -0.20116 | -0.05956 |
88 | 89 | C1=NCN=C1 | ACVSHQGHCWUJFU-UHFFFAOYSA-N | 0.247 | 91.75036 | -13.88886 | 216.46404 | 3.62047 | -225.93192 | -0.24231 | -0.10402 | -225.94314 | -0.26509 | -0.11162 | 159.620098 | -225.9319 | -0.24224 | -0.10397 |
89 | 90 | NC1=NCN=C1N | CHBZZPYSSDBDCS-UHFFFAOYSA-N | -1.001 | 112.65516 | -35.03482 | 251.44705 | 3.90757 | -336.55755 | -0.20386 | -0.04941 | -336.59185 | -0.21663 | -0.06879 | 296.125251 | -336.55749 | -0.20384 | -0.0494 |
90 | 91 | C1=NCN=C1O | IBHIUPPGDYCBSV-UHFFFAOYSA-N | -0.015 | 97.85747 | -22.79474 | 227.44403 | 3.71058 | -301.10181 | -0.24326 | -0.09362 | -301.12012 | -0.26017 | -0.10367 | 222.49049 | -301.10178 | -0.24324 | -0.09361 |
91 | 92 | O=S(=O)(O)C1=NCN=C1S(=O)(=O)O | IGBGIINZTWWHEZ-UHFFFAOYSA-N | -0.704 | 177.67109 | -22.44097 | 349.82247 | 4.71491 | -1,472.76572 | -0.29824 | -0.1647 | -1,472.78644 | -0.29747 | -0.15325 | 1,185.518436 | -1,472.76563 | -0.29823 | -0.16471 |
92 | 93 | C1=NCN=C1N | INAZNUCVPFSAKI-UHFFFAOYSA-N | -0.11 | 102.58523 | -25.23687 | 235.78334 | 3.77902 | -281.24658 | -0.21066 | -0.07905 | -281.26919 | -0.22053 | -0.09341 | 222.737492 | -281.24655 | -0.21065 | -0.07905 |
93 | 94 | FC1=NCN=C1F | INCNIOSDRGXBMM-UHFFFAOYSA-N | -0.462 | 105.83914 | -11.72939 | 240.1227 | 3.81463 | -424.25044 | -0.27312 | -0.11297 | -424.25879 | -0.28629 | -0.1144 | 292.363739 | -424.25038 | -0.27312 | -0.11297 |
94 | 95 | C1=NCN=C1C(=O)O | JCPXHNSKARMISM-UHFFFAOYSA-N | -0.514 | 119.03019 | -19.77899 | 260.93063 | 3.98539 | -414.32727 | -0.25429 | -0.14117 | -414.34466 | -0.27078 | -0.13951 | 347.536131 | -414.32725 | -0.25434 | -0.14117 |
95 | 96 | C1=NCN=C1F | MGZPAZRGNPBUPP-UHFFFAOYSA-N | -0.026 | 98.99466 | -13.06995 | 228.95915 | 3.72301 | -325.09279 | -0.25664 | -0.11009 | -325.10286 | -0.2731 | -0.11375 | 220.234725 | -325.09276 | -0.25663 | -0.11007 |
96 | 97 | C1=NCN=C1S(=O)(=O)O | PESCJUJBYUJZFU-UHFFFAOYSA-N | -0.545 | 142.47526 | -21.75817 | 298.4221 | 4.29308 | -849.34612 | -0.27386 | -0.13816 | -849.36644 | -0.27919 | -0.13427 | 562.126914 | -849.34607 | -0.27382 | -0.13816 |
97 | 98 | OC1=NCN=C1O | PPVUCLAYECHOQZ-UHFFFAOYSA-N | -0.497 | 103.90956 | -29.47906 | 238.10192 | 3.79804 | -376.26976 | -0.24455 | -0.07818 | -376.29535 | -0.26178 | -0.09128 | 296.115446 | -376.26973 | -0.24454 | -0.07818 |
98 | 99 | O=C(O)C1=NCN=C1C(=O)O | TVIAZEXOOGKFQB-UHFFFAOYSA-N | -0.953 | 142.27489 | -29.44291 | 296.34424 | 4.27603 | -602.71649 | -0.24172 | -0.16754 | -602.7442 | -0.26718 | -0.15484 | 598.779106 | -602.71654 | -0.24177 | -0.16754 |
99 | 100 | C1=CNCN1 | LWTIGYSPAXKMDG-UHFFFAOYSA-N | 0.083 | 97.92699 | -12.12473 | 226.40286 | 3.70203 | -227.11709 | -0.13984 | -0.024 | -227.13348 | -0.15164 | -0.01896 | 176.176087 | -227.11709 | -0.13985 | -0.02401 |