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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100 | 101 | O=C(O)C1=C(C(=O)O)NCN1 | CKLYHLGXFCSDGE-UHFFFAOYSA-N | -0.619 | 147.56909 | -29.0503 | 304.20383 | 4.34053 | -603.93448 | -0.18218 | -0.11549 | -603.9669 | -0.17756 | -0.12024 | 629.763062 | -603.93453 | -0.18221 | -0.1155 |
101 | 102 | O=S(=O)(O)C1=CNCN1 | CYVYCPOEFCPCTH-UHFFFAOYSA-N | -0.237 | 147.20901 | -26.62557 | 305.39368 | 4.35029 | -850.54395 | -0.18902 | -0.06529 | -850.57541 | -0.18486 | -0.06419 | 589.956303 | -850.54393 | -0.18899 | -0.06528 |
102 | 103 | O=C(O)C1=CNCN1 | GXRMVWOTWXYCBS-UHFFFAOYSA-N | -0.43 | 125.72407 | -24.6238 | 271.90094 | 4.07543 | -415.52524 | -0.15957 | -0.06806 | -415.55457 | -0.16593 | -0.07921 | 369.277798 | -415.52523 | -0.15958 | -0.06807 |
103 | 104 | O=S(=O)(O)C1=C(S(=O)(=O)O)NCN1 | ICKQTYYGXOJVHG-UHFFFAOYSA-N | -0.614 | 182.10641 | -24.81108 | 353.96391 | 4.7489 | -1,473.96369 | -0.2085 | -0.1104 | -1,473.99286 | -0.19517 | -0.1038 | 1,225.837692 | -1,473.96364 | -0.20849 | -0.11042 |
104 | 105 | NC1=CNCN1 | JTGHPRNFCCXPNO-UHFFFAOYSA-N | -0.169 | 108.77349 | -20.02814 | 245.47492 | 3.85855 | -282.4166 | -0.12954 | -0.02509 | -282.44062 | -0.14338 | -0.02173 | 240.650674 | -282.41657 | -0.1295 | -0.02506 |
105 | 106 | NC1=C(N)NCN1 | KHOPRPWHISFNTO-UHFFFAOYSA-N | -0.782 | 119.04094 | -24.6521 | 261.72772 | 3.99194 | -337.72151 | -0.13697 | -0.03578 | -337.75136 | -0.14843 | -0.02797 | 315.357836 | -337.72154 | -0.13697 | -0.03575 |
106 | 107 | FC1=C(F)NCN1 | POBLKPDPWPTDAB-UHFFFAOYSA-N | 0.321 | 112.49878 | -11.15217 | 251.26534 | 3.90607 | -425.41396 | -0.15944 | -0.03344 | -425.43058 | -0.16259 | -0.01998 | 311.720351 | -425.41397 | -0.15945 | -0.03344 |
107 | 108 | OC1=C(O)NCN1 | RLYPMJPMSQCABW-UHFFFAOYSA-N | -0.093 | 110.09983 | -25.83463 | 247.64441 | 3.87636 | -377.42079 | -0.13615 | -0.03282 | -377.45089 | -0.14701 | -0.02903 | 315.432693 | -377.42081 | -0.13616 | -0.03281 |
108 | 109 | FC1=CNCN1 | WWRUNVMJIXJUTJ-UHFFFAOYSA-N | 1.01 | 105.27939 | -11.84278 | 239.23286 | 3.80733 | -326.26774 | -0.14992 | -0.02798 | -326.28424 | -0.15717 | -0.01817 | 238.570803 | -326.26773 | -0.14994 | -0.02797 |
109 | 110 | OC1=CNCN1 | XGLKLNDKJUCKJP-UHFFFAOYSA-N | 0.195 | 103.84824 | -20.40967 | 237.2674 | 3.7912 | -302.27258 | -0.14861 | -0.02536 | -302.29603 | -0.16004 | -0.02245 | 240.65167 | -302.27257 | -0.1486 | -0.02535 |
110 | 111 | c1n[nH]nc1 | QWENRTYMTSOGBR-UHFFFAOYSA-N | 0.709 | 85.63631 | -15.47422 | 207.15174 | 3.54404 | -241.97348 | -0.25339 | -0.05457 | -241.98647 | -0.25545 | -0.06337 | 164.156963 | -241.97349 | -0.25339 | -0.05458 |
111 | 112 | Oc1n[nH]nc1O | BRRDISUTOXUKFS-UHFFFAOYSA-N | -0.448 | 97.77124 | -30.7215 | 228.2892 | 3.71751 | -392.27886 | -0.20214 | -0.0456 | -392.30887 | -0.20929 | -0.05861 | 300.338282 | -392.27885 | -0.20212 | -0.04556 |
112 | 113 | O=S(=O)(O)c1cn[nH]n1 | BVLCUZLVOPMLGD-UHFFFAOYSA-N | -0.563 | 136.13169 | -27.4567 | 288.65917 | 4.21296 | -865.3858 | -0.27871 | -0.09424 | -865.41216 | -0.27475 | -0.0901 | 568.693796 | -865.3858 | -0.2787 | -0.09425 |
113 | 114 | Fc1n[nH]nc1F | CASLODPASFGEDN-UHFFFAOYSA-N | 0.193 | 100.23585 | -13.47954 | 232.79624 | 3.7545 | -440.26793 | -0.25221 | -0.07421 | -440.27914 | -0.24911 | -0.0745 | 296.831218 | -440.268 | -0.2522 | -0.0742 |
114 | 115 | Nc1n[nH]nc1N | DQSBZDLZCZUJCJ-UHFFFAOYSA-N | -1.024 | 107.1478 | -30.04673 | 243.97119 | 3.84621 | -352.57646 | -0.17644 | -0.03089 | -352.60501 | -0.18752 | -0.04989 | 300.113752 | -352.57651 | -0.17644 | -0.03089 |
115 | 116 | O=C(O)c1cn[nH]n1 | GTODOEDLCNTSLG-UHFFFAOYSA-N | -0.861 | 113.08643 | -24.82587 | 252.66945 | 3.9176 | -430.3677 | -0.24896 | -0.10097 | -430.39134 | -0.27097 | -0.10273 | 352.82369 | -430.36771 | -0.24898 | -0.10098 |
116 | 117 | Nc1cn[nH]n1 | JSIAIROWMJGMQZ-UHFFFAOYSA-N | 0.151 | 96.64803 | -23.36115 | 226.69108 | 3.7044 | -297.27503 | -0.19551 | -0.04191 | -297.29694 | -0.20389 | -0.05664 | 227.128194 | -297.27505 | -0.19552 | -0.04188 |
117 | 118 | O=S(=O)(O)c1n[nH]nc1S(=O)(=O)O | MWZSUFJDEKESGF-UHFFFAOYSA-N | -0.403 | 171.63317 | -27.47971 | 340.4067 | 4.63764 | -1,488.80271 | -0.30327 | -0.11925 | -1,488.8296 | -0.29081 | -0.10278 | 1,194.695795 | -1,488.80259 | -0.30328 | -0.11923 |
118 | 119 | Oc1cn[nH]n1 | QEASJVYPHMYPJM-UHFFFAOYSA-N | 0.204 | 91.88522 | -25.01276 | 218.36525 | 3.63607 | -317.12858 | -0.21955 | -0.05154 | -317.15035 | -0.22634 | -0.06202 | 227.066071 | -317.12861 | -0.21955 | -0.05153 |
119 | 120 | O=C(O)c1n[nH]nc1C(=O)O | TZFOEYRGARRRGO-UHFFFAOYSA-N | -1.403 | 136.24591 | -35.26322 | 287.56082 | 4.20394 | -618.76087 | -0.24105 | -0.13293 | -618.79554 | -0.26887 | -0.12574 | 605.753658 | -618.76091 | -0.24096 | -0.13291 |
120 | 121 | Fc1cn[nH]n1 | UQVNQVMNIKJMBR-UHFFFAOYSA-N | 0.607 | 93.03908 | -14.62515 | 220.48019 | 3.65343 | -341.12267 | -0.25104 | -0.06534 | -341.13501 | -0.25098 | -0.06914 | 225.12673 | -341.1227 | -0.25105 | -0.06534 |
121 | 122 | C1=CNNN1 | SNTWKPAKVQFCCF-UHFFFAOYSA-N | 0.323 | 92.86068 | -16.33894 | 218.53049 | 3.63743 | -243.10545 | -0.17318 | -0.02391 | -243.12526 | -0.1823 | -0.02758 | 176.910213 | -243.10546 | -0.17317 | -0.02391 |
122 | 123 | NC1=CNNN1 | DHKCOEFORCQXAT-UHFFFAOYSA-N | -0.474 | 103.67171 | -24.65313 | 237.86048 | 3.79606 | -298.40974 | -0.16206 | -0.02997 | -298.43771 | -0.17205 | -0.02247 | 242.317542 | -298.40976 | -0.16206 | -0.02995 |
123 | 124 | OC1=CNNN1 | DUHLQWKIRQGNAA-UHFFFAOYSA-N | -0.171 | 98.99307 | -24.48912 | 229.56558 | 3.72799 | -318.26011 | -0.17379 | -0.03315 | -318.28773 | -0.1817 | -0.02434 | 241.881589 | -318.26012 | -0.17379 | -0.03315 |
124 | 125 | O=C(O)C1=CNNN1 | FEIWBWSVECUTFW-UHFFFAOYSA-N | -0.574 | 119.80303 | -26.85398 | 262.45882 | 3.99794 | -431.5042 | -0.20539 | -0.09139 | -431.53691 | -0.19984 | -0.0946 | 371.042081 | -431.50421 | -0.20541 | -0.0914 |
125 | 126 | OC1=C(O)NNN1 | FPTCHZFGFZXOLR-UHFFFAOYSA-N | -0.469 | 105.32471 | -30.40341 | 241.12141 | 3.82282 | -393.41057 | -0.1678 | -0.03627 | -393.4455 | -0.17506 | -0.03089 | 316.654629 | -393.41055 | -0.16781 | -0.03627 |
126 | 127 | O=S(=O)(O)C1=C(S(=O)(=O)O)NNN1 | KZSZTKRUXOYFDQ-UHFFFAOYSA-N | -0.808 | 177.93798 | -25.91608 | 348.17181 | 4.70136 | -1,489.94441 | -0.22792 | -0.12449 | -1,489.97602 | -0.21318 | -0.11468 | 1,226.878566 | -1,489.94434 | -0.22789 | -0.12449 |
127 | 128 | FC1=CNNN1 | LFWWPPZWQCZXPO-UHFFFAOYSA-N | 0.52 | 100.26749 | -15.93913 | 231.54644 | 3.74424 | -342.25526 | -0.18464 | -0.02738 | -342.27497 | -0.18831 | -0.02533 | 239.778625 | -342.25528 | -0.18464 | -0.02739 |
128 | 129 | O=C(O)C1=C(C(=O)O)NNN1 | TXWHSTXLVHHIEW-UHFFFAOYSA-N | -1.036 | 141.77546 | -31.09291 | 294.9265 | 4.26439 | -619.90812 | -0.22101 | -0.13335 | -619.94479 | -0.20701 | -0.13097 | 632.274755 | -619.90816 | -0.221 | -0.13336 |
129 | 130 | O=S(=O)(O)C1=CNNN1 | VAUPFNMWKCDTRQ-UHFFFAOYSA-N | -0.099 | 142.34818 | -26.72375 | 297.39581 | 4.28466 | -866.52679 | -0.20642 | -0.08041 | -866.55885 | -0.20113 | -0.07662 | 591.689215 | -866.52675 | -0.20643 | -0.08042 |
130 | 131 | NC1=C(N)NNN1 | XWPWGYCCVFNVQU-UHFFFAOYSA-N | -1.11 | 114.22805 | -29.02426 | 254.59725 | 3.93342 | -353.70805 | -0.14631 | -0.04142 | -353.74275 | -0.15582 | -0.02933 | 316.990375 | -353.70805 | -0.14631 | -0.04138 |
131 | 132 | FC1=C(F)NNN1 | XZKVVVXTWZUEOW-UHFFFAOYSA-N | 0.208 | 107.58432 | -15.63822 | 244.24377 | 3.84845 | -441.40051 | -0.19337 | -0.03523 | -441.42018 | -0.19278 | -0.03142 | 313.225494 | -441.40054 | -0.19337 | -0.03524 |
132 | 133 | c1nsnc1 | UDGKZGLPXCRRAM-UHFFFAOYSA-N | 0.313 | 92.36595 | -7.89622 | 216.87246 | 3.62382 | -584.69273 | -0.25828 | -0.10182 | -584.69771 | -0.2606 | -0.10889 | 208.677025 | -584.69267 | -0.25827 | -0.10184 |
133 | 134 | O=C(O)c1nsnc1C(=O)O | CCKODBHYAPROLJ-UHFFFAOYSA-N | -1.19 | 142.50849 | -23.96879 | 295.8623 | 4.27207 | -961.47573 | -0.24463 | -0.15899 | -961.49895 | -0.26867 | -0.14315 | 691.344623 | -961.47571 | -0.24467 | -0.15902 |
134 | 135 | O=C(O)c1nsnc1 | GFTBMBHVZZFGCK-UHFFFAOYSA-N | -0.568 | 119.44894 | -14.65706 | 261.13686 | 3.98709 | -773.08701 | -0.25684 | -0.13555 | -773.0998 | -0.27209 | -0.13156 | 417.810684 | -773.08697 | -0.25681 | -0.13553 |
135 | 136 | Fc1nsnc1F | HAWLVYUGSIZPJF-UHFFFAOYSA-N | -0.112 | 106.57693 | -5.98142 | 240.89029 | 3.82093 | -782.99635 | -0.26091 | -0.1166 | -782.99907 | -0.25594 | -0.11549 | 359.434962 | -782.99628 | -0.2609 | -0.11661 |
136 | 137 | Nc1nsnc1N | IPLXKLUYTPGIPL-UHFFFAOYSA-N | -1.16 | 113.42587 | -26.16884 | 251.80597 | 3.91051 | -695.30162 | -0.17645 | -0.05751 | -695.32739 | -0.18663 | -0.07587 | 361.461013 | -695.30147 | -0.17644 | -0.05753 |
137 | 138 | O=S(=O)(O)c1nsnc1S(=O)(=O)O | MLBNEUORUINIQF-UHFFFAOYSA-N | -0.64 | 177.87749 | -16.533 | 349.49663 | 4.71224 | -1,831.5216 | -0.30541 | -0.15809 | -1,831.53754 | -0.29016 | -0.14337 | 1,310.482662 | -1,831.52139 | -0.30543 | -0.1581 |
138 | 139 | Oc1nsnc1O | MNXMJBUZCKIRFW-UHFFFAOYSA-N | -0.483 | 104.84318 | -20.95344 | 239.31758 | 3.80802 | -735.01376 | -0.215 | -0.08456 | -735.03429 | -0.22184 | -0.09481 | 361.934097 | -735.01369 | -0.21501 | -0.08457 |
139 | 140 | Oc1nsnc1 | MUHCEAIVGKVBHE-UHFFFAOYSA-N | -0.033 | 98.60525 | -14.7918 | 228.12188 | 3.71614 | -659.85428 | -0.2317 | -0.09515 | -659.86673 | -0.23625 | -0.10359 | 279.957179 | -659.85421 | -0.23169 | -0.09516 |
140 | 141 | Fc1nsnc1 | SKFVZCZDJMEJEI-UHFFFAOYSA-N | 0.24 | 99.6751 | -7.3312 | 229.65323 | 3.72871 | -683.84615 | -0.25851 | -0.1102 | -683.8504 | -0.25711 | -0.11253 | 278.349242 | -683.84607 | -0.25851 | -0.1102 |
141 | 142 | Nc1nsnc1 | XIWSFHMGJRJKJR-UHFFFAOYSA-N | -0.167 | 103.30705 | -17.92083 | 236.1182 | 3.78176 | -639.99905 | -0.20088 | -0.08063 | -640.01437 | -0.20666 | -0.09457 | 279.982183 | -639.99897 | -0.20085 | -0.08063 |
142 | 143 | O=S(=O)(O)c1nsnc1 | YDXRUAOFSODAJT-UHFFFAOYSA-N | -0.347 | 142.49781 | -17.48999 | 297.71666 | 4.28729 | -1,208.10486 | -0.28228 | -0.13456 | -1,208.12102 | -0.27599 | -0.12976 | 648.711287 | -1,208.10479 | -0.28227 | -0.13455 |
143 | 144 | C1=CNSN1 | QUPGPUPCYLFQAF-UHFFFAOYSA-N | 0.165 | 99.58284 | -10.75172 | 228.627 | 3.72029 | -585.8399 | -0.17212 | -0.05953 | -585.85542 | -0.18189 | -0.06919 | 223.013434 | -585.83994 | -0.17212 | -0.05953 |
144 | 145 | O=C(O)C1=CNSN1 | CTVLSWQCVMOBKG-UHFFFAOYSA-N | -0.636 | 126.24171 | -21.98762 | 271.83813 | 4.07491 | -774.23893 | -0.20112 | -0.10246 | -774.26672 | -0.19433 | -0.10184 | 437.331548 | -774.23896 | -0.20114 | -0.10247 |
145 | 146 | O=C(O)C1=C(C(=O)O)NSN1 | HSESTZKLJTYWJI-UHFFFAOYSA-N | -0.723 | 147.62751 | -27.42882 | 303.49324 | 4.3347 | -962.64349 | -0.21255 | -0.1396 | -962.67406 | -0.19758 | -0.1344 | 719.855894 | -962.64354 | -0.21252 | -0.13958 |
146 | 147 | FC1=C(F)NSN1 | MQRLGCCVVNZBLR-UHFFFAOYSA-N | -0.049 | 113.90795 | -9.76106 | 253.03883 | 3.92063 | -784.1393 | -0.19881 | -0.08136 | -784.15401 | -0.19716 | -0.08046 | 377.684867 | -784.13932 | -0.19882 | -0.08136 |
147 | 148 | FC1=CNSN1 | QYXVLKJGGOHFIC-UHFFFAOYSA-N | -0.028 | 106.87681 | -10.21014 | 241.38208 | 3.82496 | -684.99181 | -0.18672 | -0.07206 | -685.00667 | -0.19014 | -0.07666 | 294.780559 | -684.99182 | -0.18673 | -0.07206 |
148 | 149 | NC1=C(N)NSN1 | QZSDHKVRNOQQMX-UHFFFAOYSA-N | -1.072 | 120.49846 | -22.21631 | 263.7607 | 4.00862 | -696.44551 | -0.15459 | -0.04467 | -696.47371 | -0.16299 | -0.05843 | 380.295922 | -696.44561 | -0.15459 | -0.04465 |
149 | 150 | NC1=CNSN1 | TVADQXNYISDGRT-UHFFFAOYSA-N | -0.463 | 110.26272 | -17.65795 | 247.27339 | 3.87331 | -641.14611 | -0.16797 | -0.05104 | -641.16818 | -0.17853 | -0.06379 | 296.876802 | -641.14616 | -0.16799 | -0.05106 |
150 | 151 | O=S(=O)(O)C1=C(S(=O)(=O)O)NSN1 | UBVGKQQRTOQIIR-UHFFFAOYSA-N | -0.689 | 183.30119 | -22.89841 | 355.21458 | 4.75916 | -1,832.67476 | -0.2142 | -0.13859 | -1,832.70137 | -0.19987 | -0.12684 | 1,345.508524 | -1,832.67475 | -0.21421 | -0.13859 |
151 | 152 | OC1=C(O)NSN1 | WMRLMIJROZUPBN-UHFFFAOYSA-N | -0.275 | 111.94655 | -22.62683 | 250.996 | 3.90386 | -736.14984 | -0.17544 | -0.06049 | -736.17771 | -0.18161 | -0.06816 | 380.466413 | -736.14985 | -0.17545 | -0.06049 |
152 | 153 | OC1=CNSN1 | WNXKNNKHFUZIIM-UHFFFAOYSA-N | -0.235 | 105.68123 | -17.30707 | 239.69719 | 3.81114 | -660.99711 | -0.17847 | -0.06194 | -661.01843 | -0.1858 | -0.07039 | 296.639784 | -660.99713 | -0.17847 | -0.06195 |
153 | 154 | O=S(=O)(O)C1=CNSN1 | WXLGPEFLMMXWMX-UHFFFAOYSA-N | -0.4 | 148.53913 | -20.9482 | 306.4981 | 4.35936 | -1,209.26134 | -0.20104 | -0.09662 | -1,209.28816 | -0.19481 | -0.09152 | 673.514421 | -1,209.26132 | -0.20106 | -0.09663 |
154 | 155 | c1nonc1 | JKFAIQOWCVVSKC-UHFFFAOYSA-N | 0.69 | 81.4923 | -8.51725 | 199.18163 | 3.47863 | -261.78068 | -0.28615 | -0.09902 | -261.78625 | -0.30249 | -0.1082 | 161.988342 | -261.78065 | -0.28611 | -0.09897 |
155 | 156 | Nc1nonc1 | AOYBLZGEIIBUTE-UHFFFAOYSA-N | 0.216 | 92.48263 | -17.43945 | 218.72156 | 3.63899 | -317.08449 | -0.22573 | -0.08079 | -317.10113 | -0.23093 | -0.09578 | 225.167144 | -317.08449 | -0.22575 | -0.08079 |
156 | 157 | O=C(O)c1nonc1C(=O)O | DVGGYXXTNYZERM-UHFFFAOYSA-N | -1.476 | 132.28904 | -22.14314 | 279.83309 | 4.14052 | -638.557 | -0.25913 | -0.16347 | -638.57659 | -0.27904 | -0.14992 | 603.909196 | -638.55704 | -0.25904 | -0.1635 |
157 | 158 | Oc1nonc1O | FQLZSIYARDDXSY-UHFFFAOYSA-N | -0.42 | 93.57877 | -24.81786 | 220.38557 | 3.65265 | -412.08718 | -0.2424 | -0.08296 | -412.11146 | -0.2494 | -0.09581 | 298.783745 | -412.08717 | -0.2424 | -0.08295 |
158 | 159 | Fc1nonc1 | FYFVCJGJULFKEA-UHFFFAOYSA-N | 0.578 | 88.87494 | -7.30705 | 212.398 | 3.5871 | -360.92648 | -0.28984 | -0.10929 | -360.93018 | -0.2933 | -0.11382 | 223.130139 | -360.92643 | -0.28984 | -0.10929 |
159 | 160 | O=C(O)c1nonc1 | JBLHCUQCDKBPGY-UHFFFAOYSA-N | -0.737 | 109.04684 | -14.53855 | 244.32906 | 3.84915 | -450.16982 | -0.27072 | -0.13717 | -450.18145 | -0.28226 | -0.13593 | 350.864421 | -450.16981 | -0.27076 | -0.13717 |
160 | 161 | Nc1nonc1N | JHJVSUCUNFXIHN-UHFFFAOYSA-N | -0.715 | 102.82724 | -25.57446 | 235.65735 | 3.77798 | -372.38913 | -0.21111 | -0.06411 | -372.4147 | -0.21994 | -0.08268 | 298.504603 | -372.38913 | -0.21111 | -0.06411 |
161 | 162 | Fc1nonc1F | KYUFTRCLAXDSNQ-UHFFFAOYSA-N | 0.332 | 96.00183 | -5.27416 | 223.90783 | 3.68156 | -460.06908 | -0.29625 | -0.11735 | -460.07003 | -0.29468 | -0.11871 | 295.194587 | -460.06904 | -0.29621 | -0.1173 |
162 | 163 | O=S(=O)(O)c1nonc1S(=O)(=O)O | NNZKWIGMWICEDK-UHFFFAOYSA-N | -0.453 | 167.53224 | -13.74419 | 332.52 | 4.57291 | -1,508.59825 | -0.32485 | -0.15908 | -1,508.6095 | -0.31727 | -0.14951 | 1,192.919073 | -1,508.59808 | -0.32483 | -0.15909 |
163 | 164 | Oc1nonc1 | SUIZZAKVFWEMTF-UHFFFAOYSA-N | 0.446 | 87.76597 | -17.47328 | 210.58488 | 3.57222 | -336.93642 | -0.25521 | -0.09216 | -336.95076 | -0.26201 | -0.10324 | 225.049812 | -336.93639 | -0.2552 | -0.09216 |
164 | 165 | O=S(=O)(O)c1nonc1 | UUEKAASEGWTBET-UHFFFAOYSA-N | -0.452 | 132.01793 | -16.8737 | 281.08475 | 4.1508 | -885.18662 | -0.30465 | -0.1341 | -885.20092 | -0.30689 | -0.13344 | 566.828722 | -885.18661 | -0.30464 | -0.13408 |
165 | 166 | C1=CNON1 | AJFRKMLYNVKEBD-UHFFFAOYSA-N | 0.592 | 88.78276 | -16.94793 | 211.73338 | 3.58164 | -262.91411 | -0.16674 | -0.03829 | -262.93351 | -0.18017 | -0.04407 | 175.52777 | -262.91411 | -0.16673 | -0.03828 |
166 | 167 | NC1=CNON1 | HPYWJZKKYZXHKZ-UHFFFAOYSA-N | -0.221 | 99.75522 | -22.81828 | 231.41984 | 3.74321 | -318.21645 | -0.15364 | -0.03181 | -318.24276 | -0.16772 | -0.0404 | 240.968133 | -318.21646 | -0.15367 | -0.03178 |
167 | 168 | NC1=C(N)NON1 | IYKPOZQRARLONL-UHFFFAOYSA-N | -0.841 | 110.40362 | -30.52944 | 248.85361 | 3.88628 | -373.5109 | -0.14503 | -0.04918 | -373.54511 | -0.15858 | -0.0486 | 315.479295 | -373.5109 | -0.14503 | -0.04916 |
168 | 169 | O=C(O)C1=CNON1 | LNMIXCWLWLYQSB-UHFFFAOYSA-N | -0.475 | 115.74637 | -26.87837 | 255.8293 | 3.94353 | -451.31348 | -0.2039 | -0.10058 | -451.34453 | -0.20109 | -0.10171 | 370.486871 | -451.31347 | -0.20392 | -0.10059 |
169 | 170 | FC1=C(F)NON1 | OMSSYCPCTZQNIA-UHFFFAOYSA-N | 0.384 | 103.5613 | -14.50093 | 237.64972 | 3.79433 | -461.20244 | -0.19005 | -0.07484 | -461.21881 | -0.19287 | -0.07868 | 312.202976 | -461.20247 | -0.19004 | -0.07483 |
170 | 171 | OC1=CNON1 | RJVZXKJUQBCGHD-UHFFFAOYSA-N | 0.256 | 95.05377 | -22.83927 | 223.5675 | 3.67876 | -338.06728 | -0.16651 | -0.03956 | -338.09272 | -0.17786 | -0.04695 | 240.64804 | -338.06728 | -0.16651 | -0.03956 |
171 | 172 | O=S(=O)(O)C1=CNON1 | RSYCBYAFMMEHAV-UHFFFAOYSA-N | -0.005 | 138.32866 | -26.90628 | 290.63344 | 4.22916 | -886.33305 | -0.20284 | -0.09058 | -886.36362 | -0.20153 | -0.08563 | 591.309581 | -886.33302 | -0.20285 | -0.09062 |
172 | 173 | FC1=CNON1 | VCKQVXVADRELCT-UHFFFAOYSA-N | 0.897 | 96.1814 | -15.6128 | 224.54068 | 3.68675 | -362.06038 | -0.18002 | -0.05054 | -362.07798 | -0.18798 | -0.05844 | 238.727664 | -362.0604 | -0.18003 | -0.05056 |
173 | 174 | O=S(=O)(O)C1=C(S(=O)(=O)O)NON1 | XSXAGUFIJWTKMW-UHFFFAOYSA-N | -0.768 | 173.52248 | -23.58722 | 340.48716 | 4.6383 | -1,509.74297 | -0.20873 | -0.12767 | -1,509.76968 | -0.20052 | -0.11825 | 1,226.928662 | -1,509.74284 | -0.2087 | -0.12764 |
174 | 175 | O=C(O)C1=C(C(=O)O)NON1 | ZGNHZNMIPPLWJE-UHFFFAOYSA-N | -0.522 | 137.5499 | -28.64171 | 287.69454 | 4.20504 | -639.7157 | -0.22567 | -0.14648 | -639.74717 | -0.21418 | -0.14303 | 632.536195 | -639.71575 | -0.22567 | -0.14646 |
175 | 176 | OC1=C(O)NON1 | ZRDBCOQRGLGZKD-UHFFFAOYSA-N | -0.107 | 101.34565 | -28.41107 | 234.59271 | 3.76925 | -413.21981 | -0.17844 | -0.04966 | -413.25268 | -0.18462 | -0.05018 | 315.995341 | -413.2198 | -0.17844 | -0.04965 |
176 | 177 | O=C1CNC(=O)C=C1 | MRJOTCZAOUVBAB-UHFFFAOYSA-N | -0.593 | 125.86579 | -21.30811 | 270.41237 | 4.06321 | -398.29723 | -0.22997 | -0.13621 | -398.32188 | -0.23983 | -0.13492 | 345.218446 | -398.29724 | -0.22993 | -0.13618 |
177 | 178 | O=C1CNC(=O)C=C1F | BJYIRCRDWFGKMT-UHFFFAOYSA-N | -0.549 | 132.54437 | -21.19701 | 281.30243 | 4.15258 | -497.45025 | -0.23771 | -0.14264 | -497.47475 | -0.24218 | -0.13928 | 428.99409 | -497.45024 | -0.23765 | -0.14264 |
178 | 179 | O=C1CNC(=O)C(F)=C1F | BPRGEOVFHAKKCB-UHFFFAOYSA-N | -0.706 | 138.68124 | -21.11172 | 290.21832 | 4.22575 | -596.59781 | -0.25181 | -0.14189 | -596.62237 | -0.2476 | -0.13795 | 525.460239 | -596.59779 | -0.25181 | -0.14187 |
179 | 180 | O=C1CNC(=O)C=C1N | DFZJMBMITGODLJ-UHFFFAOYSA-N | -0.932 | 135.01631 | -28.03584 | 285.13692 | 4.18405 | -453.61166 | -0.21137 | -0.12028 | -453.64321 | -0.20971 | -0.12141 | 432.048434 | -453.61166 | -0.21139 | -0.12031 |
180 | 181 | O=C1CNC(=O)C(N)=C1N | JDELOOWWOLNCOZ-UHFFFAOYSA-N | -1.218 | 143.1435 | -32.45397 | 295.55272 | 4.26953 | -508.92262 | -0.17385 | -0.09247 | -508.9584 | -0.17525 | -0.0991 | 529.967599 | -508.92256 | -0.17384 | -0.09247 |
181 | 182 | O=C1CNC(=O)C(F)=C1 | LBYDZICCRDRQIJ-UHFFFAOYSA-N | -0.524 | 132.39777 | -21.36079 | 281.19442 | 4.1517 | -497.45217 | -0.23903 | -0.13545 | -497.47702 | -0.2445 | -0.13333 | 429.770917 | -497.45214 | -0.23903 | -0.13544 |
182 | 183 | O=C1CNC(=O)C(C(=O)O)=C1C(=O)O | LCMAIHYILJGBRR-UHFFFAOYSA-N | -0.874 | 171.45721 | -39.08921 | 339.72802 | 4.63207 | -775.07963 | -0.25074 | -0.17174 | -775.1208 | -0.25559 | -0.16873 | 905.92382 | -775.07964 | -0.25077 | -0.17177 |
183 | 184 | O=C1CNC(=O)C(=C1)N | LNBLTYGRTAGFAS-UHFFFAOYSA-N | -0.994 | 134.8204 | -28.81005 | 284.51371 | 4.17894 | -453.62049 | -0.20673 | -0.10247 | -453.65343 | -0.21398 | -0.1048 | 432.66076 | -453.62049 | -0.20669 | -0.10247 |
184 | 185 | O=C1CNC(=O)C=C1O | LYJHCXLNFDTUBQ-UHFFFAOYSA-N | -0.393 | 130.13474 | -24.85947 | 276.96771 | 4.11701 | -473.46516 | -0.22594 | -0.13648 | -473.49269 | -0.23513 | -0.13338 | 432.788456 | -473.46471 | -0.22604 | -0.1365 |
185 | 186 | O=C1CNC(=O)C=C1C(=O)O | MCADZQJRBBFITO-UHFFFAOYSA-N | -1.091 | 148.92767 | -30.30413 | 305.37603 | 4.35015 | -586.69259 | -0.24494 | -0.16873 | -586.72553 | -0.2482 | -0.15918 | 590.935322 | -586.69225 | -0.24492 | -0.16871 |
186 | 187 | O=C1CNC(=O)C(S(=O)(=O)O)=C1S(=O)(=O)O | OAPNVJJNJWGNCP-UHFFFAOYSA-N | -0.742 | 203.84637 | -31.81371 | 382.76554 | 4.98527 | -1,645.1161 | -0.26746 | -0.18396 | -1,645.15305 | -0.25572 | -0.17186 | 1,572.244897 | -1,645.11615 | -0.2675 | -0.18398 |
187 | 188 | O=C1CNC(=O)C=C1S(=O)(=O)O | PAYVTXNAZPLNTA-UHFFFAOYSA-N | -0.812 | 170.1353 | -28.50216 | 338.48325 | 4.62185 | -1,021.71423 | -0.2529 | -0.1703 | -1,021.74667 | -0.24964 | -0.15778 | 851.856845 | -1,021.71429 | -0.25294 | -0.17025 |
188 | 189 | O=C1CNC(=O)C(O)=C1O | RXUKDVCMJLWJNF-UHFFFAOYSA-N | -0.489 | 135.44096 | -31.39811 | 285.06197 | 4.18344 | -548.62385 | -0.22118 | -0.12087 | -548.65858 | -0.22073 | -0.12164 | 530.405535 | -548.62386 | -0.22116 | -0.12085 |
189 | 190 | O=C1CNC(=O)C(=C1)C(=O)O | UEGUOGRKGZCOIE-UHFFFAOYSA-N | -1.125 | 148.64486 | -29.25053 | 304.92876 | 4.34648 | -586.6959 | -0.24577 | -0.1676 | -586.72732 | -0.24934 | -0.16149 | 592.334845 | -586.69561 | -0.24577 | -0.16761 |
190 | 191 | O=C1CNC(=O)C(=C1)O | XOHDKKBONZGOSY-UHFFFAOYSA-N | -0.333 | 129.83737 | -24.26582 | 276.2955 | 4.11149 | -473.47274 | -0.22339 | -0.11978 | -473.49951 | -0.2363 | -0.12027 | 433.68297 | -473.47236 | -0.22336 | -0.11979 |
191 | 192 | O=C1CNC(=O)C(=C1)S(=O)(=O)O | YWRKEWNZNIBUPF-UHFFFAOYSA-N | -0.795 | 169.53715 | -27.36077 | 337.20133 | 4.61133 | -1,021.71706 | -0.25788 | -0.16903 | -1,021.74822 | -0.25166 | -0.15842 | 854.954428 | -1,021.71714 | -0.25786 | -0.16901 |
192 | 193 | OC1=CC=C(O)NC1 | NFAFHHRKGLJGSB-UHFFFAOYSA-N | -0.318 | 127.62572 | -23.07742 | 274.47147 | 4.09652 | -399.46175 | -0.1543 | -0.03758 | -399.48504 | -0.16211 | -0.04331 | 367.310633 | -399.46173 | -0.1543 | -0.03758 |
193 | 194 | OC1=C(C(=O)O)C(C(=O)O)=C(O)NC1 | AYMMZTSSXFFALJ-UHFFFAOYSA-N | -0.547 | 168.41086 | -37.51052 | 333.38473 | 4.58001 | -776.28279 | -0.19973 | -0.10216 | -776.32402 | -0.19827 | -0.09385 | 941.796975 | -776.28281 | -0.19972 | -0.10217 |
194 | 195 | OC1=C(O)C=C(O)NC1 | GVOBHXICNIGBEF-UHFFFAOYSA-N | -0.32 | 133.09284 | -30.8199 | 282.03778 | 4.15862 | -474.6131 | -0.12788 | -0.03324 | -474.64365 | -0.13792 | -0.02456 | 454.631861 | -474.61311 | -0.12788 | -0.03328 |
195 | 196 | OC1=C(N)C=C(O)NC1 | HMZHSBBDIOKOIQ-UHFFFAOYSA-N | -0.651 | 137.85833 | -28.79401 | 290.74464 | 4.23007 | -454.75938 | -0.14699 | -0.0338 | -454.78919 | -0.15718 | -0.03924 | 454.288384 | -454.7593 | -0.14698 | -0.03378 |
196 | 197 | OC1=C(F)C=C(O)NC1 | HUSGZGPFSIOSMM-UHFFFAOYSA-N | -0.407 | 134.05601 | -21.87681 | 283.43417 | 4.17008 | -498.61525 | -0.14005 | -0.03228 | -498.63756 | -0.14554 | -0.02974 | 452.831728 | -498.61526 | -0.14005 | -0.03231 |
197 | 198 | OC1=C(F)C(F)=C(O)NC1 | LEIURYTURMCKTP-UHFFFAOYSA-N | -0.569 | 140.14748 | -19.81555 | 291.60786 | 4.23716 | -597.75489 | -0.14177 | -0.04192 | -597.77495 | -0.14395 | -0.04355 | 549.324604 | -597.75483 | -0.14176 | -0.04192 |
198 | 199 | OC1=CC(O)=C(O)NC1 | LYHVRMDYLCEFFV-UHFFFAOYSA-N | -0.356 | 133.36472 | -30.51597 | 282.32861 | 4.161 | -474.60248 | -0.11717 | -0.03077 | -474.63246 | -0.12693 | -0.03221 | 453.666349 | -474.6025 | -0.11717 | -0.03079 |
199 | 200 | OC1=C(S(=O)(=O)O)C(S(=O)(=O)O)=C(O)NC1 | NVPPBJQKGVYQGU-UHFFFAOYSA-N | -0.531 | 199.91717 | -24.8684 | 377.31948 | 4.94057 | -1,646.34379 | -0.20483 | -0.0919 | -1,646.3701 | -0.19724 | -0.08409 | 1,628.913814 | -1,646.34392 | -0.20493 | -0.09199 |