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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
30,800 | 31,611 | c1cc(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O | SKWHYCNYQIMIJS-UHFFFAOYSA-N | -2.487 | 284.50097 | -37.04553 | 509.47313 | 6.02513 | -1,175.2528 | -0.15182 | -0.13881 | -1,175.29345 | -0.16247 | -0.14522 | 1,970.223724 | -2,895.15494 | -0.18587 | -0.16369 |
30,801 | 31,612 | Nc1ccc(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cccc4 | SMSYNJJMHBETKZ-UHFFFAOYSA-N | -2.849 | 405.53258 | -51.82247 | 689.25582 | 7.50057 | -2,895.19248 | -0.18476 | -0.16021 | -2,895.24607 | -0.18117 | -0.15437 | 4,252.85448 | -1,223.24526 | -0.15261 | -0.13407 |
30,802 | 31,613 | O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O | SQUZABAWPZVZOO-UHFFFAOYSA-N | -2.615 | 407.38508 | -56.07468 | 688.47187 | 7.49413 | -2,895.17469 | -0.19358 | -0.19142 | -2,895.23388 | -0.17989 | -0.17498 | 4,264.046311 | -1,223.22808 | -0.14414 | -0.14108 |
30,803 | 31,616 | c1c(O)cc(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)cc4O | UFJGYYUIIHNCKL-UHFFFAOYSA-N | -3.098 | 316.84544 | -48.77736 | 555.68187 | 6.40435 | -1,301.45658 | -0.12435 | -0.11429 | -1,301.50986 | -0.13911 | -0.12971 | 2,442.00009 | -1,966.91383 | -0.16238 | -0.15163 |
30,804 | 31,617 | O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O | UIYKOQPOTZJUFM-UHFFFAOYSA-N | -1.328 | 317.06314 | -50.92561 | 555.51212 | 6.40296 | -1,301.46433 | -0.1264 | -0.11585 | -1,301.52137 | -0.14647 | -0.12535 | 2,440.329313 | -1,966.89761 | -0.16108 | -0.16525 |
30,805 | 31,618 | c1cc(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)c(N)c(c4)N | UJYPJTHTVSMNTG-UHFFFAOYSA-N | -3.13 | 304.73149 | -28.57042 | 540.21147 | 6.27739 | -1,421.5439 | -0.16502 | -0.1474 | -1,421.57285 | -0.16978 | -0.14602 | 2,277.058991 | -1,475.87605 | -0.13666 | -0.12461 |
30,806 | 31,619 | c1c(N)c(N)c(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)ccc4N | UQSAAWXPCIIAHL-UHFFFAOYSA-N | -3.096 | 305.09855 | -32.14945 | 538.8467 | 6.26619 | -1,421.53952 | -0.15543 | -0.14438 | -1,421.57109 | -0.15981 | -0.14643 | 2,275.728675 | -1,475.87892 | -0.13968 | -0.13105 |
30,807 | 31,620 | O=C(O)c1cc(C(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)ccc4C(=O)O | USLCZMYMTJWXRG-UHFFFAOYSA-N | -2.97 | 301.15812 | -41.86382 | 533.6573 | 6.2236 | -1,190.85294 | -0.13215 | -0.12233 | -1,190.89783 | -0.14753 | -0.13558 | 2,127.002979 | -1,400.71652 | -0.13577 | -0.13922 |
30,808 | 31,621 | c1cc(F)c(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)ccc4F | UVASNKLAMUFMMX-UHFFFAOYSA-N | -3.861 | 308.49372 | -48.4782 | 547.59506 | 6.33799 | -1,190.84635 | -0.13749 | -0.11141 | -1,190.90332 | -0.15789 | -0.12263 | 2,114.851204 | -1,400.72361 | -0.14129 | -0.1252 |
30,809 | 31,624 | c1cc(F)c(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)cc4F | VEYUMXVBWVCVMH-UHFFFAOYSA-N | -4.031 | 416.83577 | -81.69675 | 715.5614 | 7.71645 | -2,155.28401 | -0.16721 | -0.1573 | -2,155.36339 | -0.17573 | -0.16302 | 4,508.754429 | -1,520.69509 | -0.16114 | -0.14695 |
30,810 | 31,625 | c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)c(O)c4O | VRVNAWMYARYWFD-UHFFFAOYSA-N | -2.966 | 417.76792 | -88.88829 | 708.91169 | 7.66188 | -2,155.27216 | -0.16717 | -0.15859 | -2,155.35898 | -0.17483 | -0.16297 | 4,503.425024 | -1,520.6905 | -0.16652 | -0.15317 |
30,811 | 31,626 | c1c(F)c(F)c(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)c(F)c4F | VULKBNRGZXTIOU-UHFFFAOYSA-N | -4.438 | 441.22745 | -58.00226 | 734.68542 | 7.8734 | -3,518.5718 | -0.20687 | -0.19218 | -3,518.63623 | -0.19481 | -0.17223 | 5,342.48591 | -1,135.54418 | -0.13262 | -0.10672 |
30,812 | 31,627 | c1c(F)cc(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)cc(F)c4 | VWHNTWQHVOIKOO-UHFFFAOYSA-N | -3.919 | 444.28552 | -67.40897 | 757.02048 | 8.0567 | -3,518.57732 | -0.19237 | -0.1801 | -3,518.6504 | -0.18287 | -0.16892 | 5,327.939397 | -1,135.54898 | -0.14221 | -0.13146 |
30,813 | 31,628 | Nc1cc(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)c(N)c(c4)N | WAWQFTMAYMUFFZ-UHFFFAOYSA-N | -3.041 | 292.57954 | -33.67923 | 519.28262 | 6.10563 | -1,223.22825 | -0.145 | -0.13873 | -1,223.26208 | -0.15363 | -0.14492 | 1,985.611723 | -1,223.23425 | -0.14528 | -0.13942 |
30,814 | 31,629 | c1ccc(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)ccc4 | WBEDQOZBZGGUAV-UHFFFAOYSA-N | -3.679 | 292.16983 | -31.36133 | 518.44574 | 6.09877 | -1,223.2365 | -0.15126 | -0.13382 | -1,223.26802 | -0.15906 | -0.1398 | 1,985.692541 | -1,223.24354 | -0.15207 | -0.13399 |
30,815 | 31,630 | c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)ccc4O | WBMMFZJVVCCARU-UHFFFAOYSA-N | -3.073 | 368.50645 | -53.6719 | 635.6765 | 7.06085 | -2,271.75485 | -0.17579 | -0.15787 | -2,271.81333 | -0.17773 | -0.15197 | 3,266.300033 | -1,301.45622 | -0.13035 | -0.12114 |
30,816 | 31,631 | O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)cc4S(=O)(=O)O | WFDDDKJSBIFLCQ-UHFFFAOYSA-N | -0.753 | 366.74521 | -45.57809 | 633.94452 | 7.04664 | -2,271.77088 | -0.17701 | -0.15699 | -2,271.81972 | -0.17716 | -0.15259 | 3,269.360801 | -1,301.4652 | -0.13131 | -0.11895 |
30,817 | 31,632 | c1cc(O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)cc4 | WFZNLNQPRBMBHA-UHFFFAOYSA-N | -3.362 | 300.73137 | -58.32151 | 532.18528 | 6.21152 | -1,325.55467 | -0.12595 | -0.11943 | -1,325.61757 | -0.14245 | -0.13504 | 2,283.659459 | -1,412.06617 | -0.11975 | -0.11055 |
30,818 | 31,633 | O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)c(C(=O)O)cc4C(=O)O | WISXAGPYXIWLKG-UHFFFAOYSA-N | -2.958 | 298.62875 | -52.71159 | 529.37871 | 6.18849 | -1,325.56704 | -0.14878 | -0.13006 | -1,325.62408 | -0.15875 | -0.13487 | 2,286.733284 | -1,412.06724 | -0.11882 | -0.11001 |
30,819 | 31,634 | Oc1cc(O)c(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)cc4O | WMNFDTYPEHYIRL-UHFFFAOYSA-N | -2.382 | 298.75582 | -31.00055 | 529.95914 | 6.19325 | -1,322.392 | -0.15162 | -0.14047 | -1,322.42215 | -0.15782 | -0.14435 | 2,119.478138 | -1,356.7575 | -0.12589 | -0.11625 |
30,820 | 31,635 | c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(F)c(F)c4 | WPDZERBCBLWSOK-UHFFFAOYSA-N | -3.617 | 299.58897 | -35.18928 | 531.3911 | 6.20501 | -1,322.38574 | -0.15258 | -0.13961 | -1,322.42167 | -0.15768 | -0.14336 | 2,117.062782 | -1,356.7635 | -0.1261 | -0.11503 |
30,821 | 31,636 | O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O | WRKISEWIWBJWPR-UHFFFAOYSA-N | -1.046 | 332.14479 | -53.95763 | 583.22702 | 6.63041 | -1,401.72536 | -0.15881 | -0.14931 | -1,401.77901 | -0.1649 | -0.15129 | 2,425.848867 | -1,520.68169 | -0.15935 | -0.14778 |
30,822 | 31,637 | O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O | WTXPOOMUYIIZNK-UHFFFAOYSA-N | -1.082 | 295.63428 | -35.99802 | 527.31979 | 6.17159 | -1,135.543 | -0.13534 | -0.12072 | -1,135.58423 | -0.15575 | -0.13023 | 1,983.897803 | -1,520.68897 | -0.15897 | -0.14798 |
30,823 | 31,638 | Oc1ccc(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(O)cc4 | WUJHCWRFZUKZCU-UHFFFAOYSA-N | -3.291 | 295.22643 | -37.59136 | 525.72043 | 6.15847 | -1,135.54368 | -0.13386 | -0.12693 | -1,135.58718 | -0.15288 | -0.13358 | 1,984.288162 | -1,718.97851 | -0.16458 | -0.15497 |
30,824 | 31,639 | O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)c(C(=O)O)c(C(=O)O)c4C(=O)O | WVULMINCKKEISO-UHFFFAOYSA-N | -2.564 | 304.42712 | -56.13938 | 537.7223 | 6.25696 | -1,400.71956 | -0.13164 | -0.12414 | -1,400.78269 | -0.14513 | -0.13691 | 2,449.961694 | -1,718.97802 | -0.16657 | -0.1536 |
30,825 | 31,640 | c1cc(O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(O)cc4 | XAGFBVOBPIYTLI-UHFFFAOYSA-N | -3.073 | 303.16405 | -58.14693 | 535.66048 | 6.24004 | -1,400.7276 | -0.14452 | -0.12843 | -1,400.79043 | -0.15648 | -0.13493 | 2,451.942876 | -1,322.38503 | -0.15611 | -0.13601 |
30,826 | 31,641 | O=C(O)c1ccc(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(C(=O)O)c(C(=O)O)c4C(=O)O | XAJRQDAXPTWGSA-UHFFFAOYSA-N | -3.012 | 281.92023 | -43.72725 | 503.62332 | 5.97712 | -1,026.06365 | -0.14055 | -0.06098 | -1,026.10856 | -0.15213 | -0.07116 | 1,747.874382 | -1,322.37467 | -0.14746 | -0.14286 |
30,827 | 31,642 | c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)cc(c4)O | XGNYDFIBCRMBLI-UHFFFAOYSA-N | -3.083 | 425.15773 | -42.00046 | 724.47016 | 7.78956 | -3,519.75292 | -0.1887 | -0.14079 | -3,519.7958 | -0.17895 | -0.1348 | 5,567.831228 | -1,175.25277 | -0.15211 | -0.13855 |
30,828 | 31,643 | c1cc(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)ccc4N | XGTSAAVMEUBBJO-UHFFFAOYSA-N | -2.97 | 355.18461 | -66.06509 | 617.8978 | 6.91495 | -1,591.27879 | -0.16588 | -0.1187 | -1,591.34489 | -0.17047 | -0.12066 | 2,952.077721 | -2,895.17478 | -0.19429 | -0.19079 |
30,829 | 31,644 | c1ccc(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)ccc4C(=O)O | XHHXXAQTNUVCPL-UHFFFAOYSA-N | -3.189 | 365.91207 | -59.63796 | 628.23291 | 6.99977 | -1,779.68078 | -0.15928 | -0.1432 | -1,779.73855 | -0.16726 | -0.13975 | 3,541.919215 | -2,895.19263 | -0.1848 | -0.16019 |
30,830 | 31,645 | O=C(O)c1cc(C(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)ccc4 | XIZHEPGRUNGQAD-UHFFFAOYSA-N | -3.183 | 365.1624 | -57.97613 | 625.23473 | 6.97516 | -1,779.71255 | -0.14615 | -0.12924 | -1,779.76501 | -0.16383 | -0.13789 | 3,562.414482 | -1,190.84727 | -0.13559 | -0.12261 |
30,831 | 31,646 | Nc1cc(N)c(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)c(N)c(N)c4N | XLARLOMJGMSRLN-UHFFFAOYSA-N | -3.164 | 315.30048 | -50.00026 | 557.15691 | 6.41646 | -1,247.27758 | -0.13579 | -0.05531 | -1,247.33561 | -0.14827 | -0.06608 | 2,312.610942 | -1,190.83306 | -0.1188 | -0.10471 |
30,832 | 31,648 | c1ccc(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)c(c4)O | XNSVFUSIKFIEOF-UHFFFAOYSA-N | -3.235 | 322.49111 | -51.57423 | 564.59193 | 6.47748 | -1,302.5747 | -0.13414 | -0.05458 | -1,302.63327 | -0.14582 | -0.06546 | 2,488.434846 | -1,301.45472 | -0.12418 | -0.11463 |
30,833 | 31,649 | Oc1cc(O)c(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)c(O)c4O | XPWHYXBMXHVTDI-UHFFFAOYSA-N | -2.481 | 306.70829 | -62.82292 | 541.62283 | 6.28897 | -1,401.85305 | -0.13398 | -0.0454 | -1,401.92124 | -0.1472 | -0.05965 | 2,505.785613 | -1,301.46266 | -0.12779 | -0.11475 |
30,834 | 31,650 | c1c(F)c(F)c(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)cc4F | XQUZFHJEFRLLEC-UHFFFAOYSA-N | -4.447 | 433.04324 | -48.92311 | 748.107 | 7.98355 | -3,519.75823 | -0.18228 | -0.1544 | -3,519.80987 | -0.17735 | -0.14654 | 5,581.80998 | -1,421.5395 | -0.15546 | -0.1444 |
30,835 | 31,651 | O=C(O)c1ccc(C(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)cc(C(=O)O)c4C(=O)O | XTHRODAXBYVHRG-UHFFFAOYSA-N | -3.016 | 299.53725 | -59.31577 | 529.45223 | 6.18909 | -1,326.68776 | -0.13936 | -0.05859 | -1,326.75446 | -0.1492 | -0.06971 | 2,356.839269 | -1,421.54389 | -0.16499 | -0.14746 |
30,836 | 31,652 | c1ccc(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)cc4O | XTTOUTSNVGXJAB-UHFFFAOYSA-N | -3.258 | 413.89607 | -85.2469 | 714.53618 | 7.70804 | -2,156.45792 | -0.16193 | -0.14212 | -2,156.53913 | -0.17121 | -0.14713 | 4,601.991098 | -1,190.85175 | -0.13243 | -0.12202 |
30,837 | 31,653 | O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)c(cc4)C(=O)O | XURVVNQCCVEDKH-UHFFFAOYSA-N | -2.925 | 314.68609 | -48.74038 | 555.6072 | 6.40374 | -1,247.27526 | -0.12638 | -0.06248 | -1,247.33104 | -0.14427 | -0.06812 | 2,316.303673 | -1,190.84549 | -0.1375 | -0.11148 |
30,838 | 31,654 | O=C(O)c(c1)c(C(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(C(=O)O)ccc4 | XZXXPHXCMJOTQN-UHFFFAOYSA-N | -3.072 | 314.13349 | -52.72595 | 552.94556 | 6.3819 | -1,247.27666 | -0.11999 | -0.06321 | -1,247.33429 | -0.14106 | -0.06744 | 2,332.754924 | -1,966.88162 | -0.18728 | -0.17305 |
30,839 | 31,655 | c1c(F)c(F)c(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)c(F)c4 | YCCHETWPAFZMSR-UHFFFAOYSA-N | -4.064 | 285.76907 | -27.52629 | 512.2519 | 6.04793 | -1,125.23437 | -0.16013 | -0.08428 | -1,125.26494 | -0.16754 | -0.0846 | 1,878.665822 | -1,966.86228 | -0.16261 | -0.16031 |
30,840 | 31,656 | c1c(N)c(N)c(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)ccc4 | YEEDGYVJCDKDQO-UHFFFAOYSA-N | -3.122 | 324.326 | -44.3883 | 568.18073 | 6.50693 | -1,402.89115 | -0.15008 | -0.1039 | -1,402.93847 | -0.16317 | -0.11296 | 2,590.426267 | -2,155.27224 | -0.16732 | -0.15841 |
30,841 | 31,657 | Fc1cc(F)c(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)c(F)c4F | YGNLLFWNTMLTQT-UHFFFAOYSA-N | -4.459 | 310.7683 | -30.3096 | 548.11574 | 6.34226 | -1,521.82866 | -0.16865 | -0.08728 | -1,521.86083 | -0.16868 | -0.08523 | 2,485.606356 | -2,155.28416 | -0.16736 | -0.15718 |
30,842 | 31,658 | c1ccc(O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)ccc4 | YJHZMVKEULLTNN-UHFFFAOYSA-N | -3.107 | 416.97127 | -93.746 | 708.07826 | 7.65504 | -2,156.42331 | -0.17275 | -0.14531 | -2,156.51814 | -0.17605 | -0.14665 | 4,559.682064 | -3,518.57615 | -0.19244 | -0.18016 |
30,843 | 31,659 | c1c(N)c(N)c(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(N)c(N)c4N | YJMGOGPVLJCOTI-UHFFFAOYSA-N | -3.006 | 290.12394 | -45.23219 | 519.18767 | 6.10485 | -1,176.37951 | -0.14844 | -0.07795 | -1,176.43124 | -0.15895 | -0.08041 | 2,019.596596 | -3,518.57033 | -0.20739 | -0.19185 |
30,844 | 31,660 | c1c(O)c(O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)ccc4O | YJXFMIYTUKYPBO-UHFFFAOYSA-N | -2.969 | 346.95336 | -60.73589 | 602.78356 | 6.79091 | -1,591.25506 | -0.15907 | -0.12724 | -1,591.31601 | -0.16825 | -0.1267 | 3,059.407786 | -1,223.2283 | -0.14512 | -0.13865 |
30,845 | 31,661 | c1c(N)c(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(N)c(c4)N | YKFKDIYSTUKSGC-UHFFFAOYSA-N | -2.792 | 322.08129 | -42.27569 | 564.3393 | 6.4754 | -1,402.8712 | -0.16307 | -0.12514 | -1,402.91417 | -0.1685 | -0.12798 | 2,587.5995 | -1,223.2365 | -0.15127 | -0.13384 |
30,846 | 31,662 | O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)ccc4S(=O)(=O)O | YKHFYIDJNAQHRR-UHFFFAOYSA-N | -0.826 | 307.4247 | -47.70966 | 546.28747 | 6.32726 | -1,191.97389 | -0.13503 | -0.06549 | -1,192.02658 | -0.15075 | -0.07301 | 2,150.881083 | -2,271.75489 | -0.1757 | -0.15786 |
30,847 | 31,663 | c1cc(F)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)cc(F)cc4 | YRVCJSUPHXYGNA-UHFFFAOYSA-N | -3.597 | 324.43571 | -43.94949 | 570.79495 | 6.52838 | -1,402.88902 | -0.16255 | -0.12584 | -1,402.93346 | -0.1729 | -0.11799 | 2,541.596833 | -2,271.771 | -0.17702 | -0.157 |
30,848 | 31,664 | Nc1cc(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)ccc4N | YSAKVRKUJLOJLC-UHFFFAOYSA-N | -2.969 | 299.15431 | -28.50024 | 533.59771 | 6.22311 | -1,323.53755 | -0.1677 | -0.09241 | -1,323.56935 | -0.17028 | -0.08813 | 2,150.129574 | -1,778.49878 | -0.15932 | -0.14937 |
30,849 | 31,666 | c1cc(S(=O)(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)ccc4 | YTPOBFPIJIOCBU-UHFFFAOYSA-N | -1.811 | 288.57631 | -41.44035 | 515.38805 | 6.07367 | -1,176.38945 | -0.15191 | -0.06967 | -1,176.4362 | -0.15836 | -0.07757 | 2,033.537891 | -1,325.56635 | -0.14873 | -0.13015 |
30,850 | 31,667 | Nc1ccc(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)c(N)c(N)c4N | YTRUPSNZLUMTHG-UHFFFAOYSA-N | -3.095 | 313.24167 | -48.06684 | 550.51402 | 6.36194 | -1,247.27595 | -0.13615 | -0.05919 | -1,247.33041 | -0.14637 | -0.0685 | 2,337.473388 | -1,322.39008 | -0.15179 | -0.1404 |
30,851 | 31,668 | O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O | YUCXMLVQHKKHLN-UHFFFAOYSA-N | -0.86 | 312.02522 | -50.17656 | 547.83467 | 6.33995 | -1,247.27785 | -0.12865 | -0.05865 | -1,247.33294 | -0.13929 | -0.0669 | 2,358.308327 | -1,322.38523 | -0.15261 | -0.13962 |
30,852 | 31,669 | c1ccc(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(cc4)S(=O)(=O)O | YWJNWARKAJINTC-UHFFFAOYSA-N | -1.34 | 295.91569 | -35.55548 | 525.69201 | 6.15823 | -1,136.67682 | -0.14051 | -0.0706 | -1,136.71906 | -0.14839 | -0.07808 | 2,038.50859 | -1,401.7254 | -0.15896 | -0.14922 |
30,853 | 31,670 | O=S(=O)(O)c(c1)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c4S(=O)(=O)O | YWKGONDAEHMNNU-UHFFFAOYSA-N | -0.896 | 414.0559 | -81.31035 | 699.28477 | 7.58287 | -2,156.43082 | -0.17198 | -0.13859 | -2,156.5127 | -0.1767 | -0.14328 | 4,607.796314 | -1,135.54224 | -0.13621 | -0.11992 |
30,854 | 31,671 | O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c4)S(=O)(=O)O | ZAJOMVDAADRKTL-UHFFFAOYSA-N | -0.99 | 310.71889 | -63.75572 | 547.59125 | 6.33796 | -1,477.00353 | -0.13193 | -0.04924 | -1,477.07542 | -0.1453 | -0.06185 | 2,662.992532 | -1,135.54253 | -0.13635 | -0.12472 |
30,855 | 31,672 | c1cccc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(S(=O)(=O)O)ccc4 | ZOLIXTXWWMXQJS-UHFFFAOYSA-N | -3.076 | 304.68847 | -46.94636 | 537.00013 | 6.25104 | -1,191.97011 | -0.1189 | -0.07544 | -1,192.02107 | -0.13531 | -0.07896 | 2,198.463626 | -1,400.71882 | -0.13162 | -0.12428 |
30,856 | 31,673 | Nc1cc(N)c(N)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)cc(N)c4N | ZRTASNNHPZAMIH-UHFFFAOYSA-N | -2.967 | 344.7674 | -51.68563 | 599.32429 | 6.76252 | -1,591.29792 | -0.15808 | -0.15209 | -1,591.34645 | -0.16991 | -0.14134 | 3,010.628851 | -1,400.72639 | -0.14449 | -0.12859 |
30,857 | 31,674 | c1ccc(F)c(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(F)c(F)c(F)c4 | ZSZQHKZDHZFJRK-UHFFFAOYSA-N | -3.869 | 448.47038 | -69.43937 | 753.7958 | 8.03023 | -3,519.75653 | -0.18427 | -0.13513 | -3,519.82902 | -0.18064 | -0.12973 | 5,438.909645 | -1,026.06647 | -0.14047 | -0.06097 |
30,858 | 31,675 | c1cc(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)ccc(c4)N | ZUBXDTWLMNUUPR-UHFFFAOYSA-N | -2.692 | 392.97016 | -80.45944 | 675.73869 | 7.38963 | -1,968.04741 | -0.16672 | -0.1483 | -1,968.12633 | -0.17454 | -0.14843 | 4,053.97608 | -3,519.75308 | -0.18862 | -0.14083 |
30,859 | 31,676 | c1cc(O)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(O)c(O)cc4O | ZYYXVQMXUNSARX-UHFFFAOYSA-N | -3.256 | 300.76664 | -59.29765 | 535.06897 | 6.23519 | -1,326.68819 | -0.14597 | -0.07155 | -1,326.75579 | -0.15825 | -0.07534 | 2,299.041011 | -1,591.28014 | -0.16565 | -0.11854 |
30,860 | 31,677 | c1c(N)c(N)cc(c12)c(O)n(c2O)-n(c3O)c(O)c(c34)c(N)c(N)c(N)c4N | ZZYJBWDQNXOGRH-UHFFFAOYSA-N | -3.009 | 346.90049 | -69.13348 | 597.30389 | 6.74594 | -1,468.45446 | -0.12629 | -0.05281 | -1,468.53223 | -0.13705 | -0.05392 | 3,002.432018 | -1,779.6818 | -0.15917 | -0.14317 |