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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
300 | 301 | O=c1ssc(=O)c(F)c1 | NTOXQQHNKAHWBJ-UHFFFAOYSA-N | -1.969 | 140.91336 | -9.55316 | 292.34638 | 4.24322 | -1,198.89609 | -0.24238 | -0.16162 | -1,198.90385 | -0.2381 | -0.15607 | 583.064372 | -1,198.89609 | -0.2424 | -0.16163 |
301 | 302 | O=c1ssc(=O)c(C(=O)O)c1C(=O)O | RMRBPKAITHXJNN-UHFFFAOYSA-N | -1.743 | 180.70342 | -25.67366 | 353.09597 | 4.74178 | -1,476.50514 | -0.24654 | -0.17384 | -1,476.52923 | -0.24123 | -0.16981 | 1,115.982957 | -1,476.5051 | -0.24657 | -0.17384 |
302 | 303 | O=c1ssc(=O)c(F)c1F | UCTYMHNWLHUPKF-UHFFFAOYSA-N | -2.047 | 146.72588 | -8.74513 | 300.98846 | 4.31414 | -1,298.04056 | -0.24976 | -0.16442 | -1,298.04748 | -0.24198 | -0.15776 | 695.27103 | -1,298.04042 | -0.24976 | -0.16442 |
303 | 304 | O=c1ssc(=O)c(c1)O | UYGOMCDUGVZNIZ-UHFFFAOYSA-N | -1.648 | 138.53984 | -12.72735 | 288.08751 | 4.20827 | -1,174.91338 | -0.23847 | -0.1507 | -1,174.92507 | -0.23607 | -0.1469 | 586.968767 | -1,174.91342 | -0.23847 | -0.1507 |
304 | 305 | O=c1ssc(=O)c(S(=O)(=O)O)c1S(=O)(=O)O | VHNAILXMFGNHNE-UHFFFAOYSA-N | -0.853 | 211.43842 | -17.16472 | 393.14367 | 5.07044 | -2,346.54658 | -0.2582 | -0.18596 | -2,346.56294 | -0.24337 | -0.17408 | 1,849.124983 | -2,346.54634 | -0.25821 | -0.18597 |
305 | 306 | OC1=CC=C(SS1)O | FWFBPJCHMCXSNH-UHFFFAOYSA-N | -1.368 | 135.80977 | -14.97222 | 285.80828 | 4.18956 | -1,100.91157 | -0.17804 | -0.11001 | -1,100.92585 | -0.18401 | -0.11351 | 516.029311 | -1,100.9115 | -0.17805 | -0.11001 |
306 | 307 | OC1=C(S(=O)(=O)O)C(=C(SS1)O)S(=O)(=O)O | BFPNOKKADUNXDQ-UHFFFAOYSA-N | -0.45 | 207.40692 | -14.91275 | 387.86631 | 5.02713 | -2,347.77597 | -0.23302 | -0.14989 | -2,347.78858 | -0.22533 | -0.14124 | 1,912.761139 | -2,347.77597 | -0.23303 | -0.1499 |
307 | 308 | OC1=C(O)C(O)=C(SS1)O | CSIWLQBTRFWAON-UHFFFAOYSA-N | -1.157 | 146.44451 | -20.45177 | 302.50312 | 4.32657 | -1,251.21647 | -0.17264 | -0.11053 | -1,251.23939 | -0.17876 | -0.11586 | 734.474987 | -1,251.21633 | -0.17265 | -0.11052 |
308 | 309 | OC1=C(C(=O)O)C(=C(SS1)O)C(=O)O | DOYYHLRAWIQHGU-UHFFFAOYSA-N | -0.97 | 175.89078 | -23.08614 | 343.46017 | 4.6627 | -1,477.7246 | -0.22002 | -0.14108 | -1,477.74752 | -0.21766 | -0.13335 | 1,167.326252 | -1,477.72471 | -0.22003 | -0.1411 |
309 | 310 | OC1=C(F)C(F)=C(SS1)O | HWHQEOPDCSAMOJ-UHFFFAOYSA-N | -1.91 | 148.99198 | -15.24792 | 305.88095 | 4.35429 | -1,299.20363 | -0.19316 | -0.12834 | -1,299.21949 | -0.19328 | -0.12428 | 731.525917 | -1,299.20357 | -0.19316 | -0.12836 |
310 | 311 | OC1=CC(N)=C(SS1)O | PNGAFLJDZGATDY-UHFFFAOYSA-N | -1.256 | 145.48383 | -17.96523 | 301.65431 | 4.31961 | -1,156.21403 | -0.16301 | -0.10683 | -1,156.23284 | -0.17056 | -0.11368 | 618.690473 | -1,156.214 | -0.16298 | -0.10685 |
311 | 312 | OC1=C(N)C(N)=C(SS1)O | QGPXNDONFGLQKP-UHFFFAOYSA-N | -0.993 | 154.30697 | -17.96892 | 314.26332 | 4.42308 | -1,211.51565 | -0.15463 | -0.09722 | -1,211.53585 | -0.16312 | -0.10714 | 733.107791 | -1,211.51566 | -0.1546 | -0.09723 |
312 | 313 | OC1=C(C(=O)O)C=C(SS1)O | QQXLGEPVZHTAKR-UHFFFAOYSA-N | -1.182 | 159.16977 | -24.94847 | 320.99628 | 4.47834 | -1,289.30667 | -0.2021 | -0.1334 | -1,289.33382 | -0.19883 | -0.12677 | 804.545994 | -1,289.30666 | -0.20211 | -0.13343 |
313 | 314 | OC1=CC(F)=C(SS1)O | UEBWLXRJDDREBF-UHFFFAOYSA-N | -1.809 | 141.62539 | -12.54775 | 294.25979 | 4.25892 | -1,200.06343 | -0.18238 | -0.11798 | -1,200.07578 | -0.18637 | -0.12078 | 618.178447 | -1,200.06341 | -0.18238 | -0.118 |
314 | 315 | OC1=CC(O)=C(SS1)O | VRNBKOJAWHLGPW-UHFFFAOYSA-N | -1.301 | 141.22372 | -17.2895 | 294.62506 | 4.26192 | -1,176.06688 | -0.17921 | -0.11909 | -1,176.08574 | -0.18623 | -0.12398 | 618.853127 | -1,176.06682 | -0.17921 | -0.1191 |
315 | 316 | OC1=CC(=C(SS1)O)S(=O)(=O)O | WDZQMYYXTACQPW-UHFFFAOYSA-N | -0.831 | 180.60913 | -24.70424 | 353.69163 | 4.74666 | -1,724.33048 | -0.20558 | -0.13656 | -1,724.35743 | -0.19945 | -0.12635 | 1,099.51734 | -1,724.33042 | -0.20556 | -0.13653 |
316 | 317 | O=c1ooc(=O)cc1 | QEICVMKWMHMOMN-UHFFFAOYSA-N | -0.806 | 115.0105 | -14.63332 | 254.01026 | 3.9286 | -453.96597 | -0.28058 | -0.16184 | -453.97455 | -0.28905 | -0.15738 | 348.409027 | -453.96592 | -0.28057 | -0.16183 |
317 | 318 | O=c1ooc(=O)c(c1)S(=O)(=O)O | BNHJOWKQZXRVBA-UHFFFAOYSA-N | -0.813 | 159.4881 | -18.78988 | 321.63706 | 4.4836 | -1,077.37621 | -0.3025 | -0.19022 | -1,077.38848 | -0.29943 | -0.1774 | 857.977708 | -1,077.37617 | -0.30238 | -0.19022 |
318 | 319 | O=c1ooc(=O)c(O)c1O | GGSYGVOHOIVTHH-UHFFFAOYSA-N | -1.465 | 124.86893 | -23.27589 | 268.60413 | 4.04837 | -604.28873 | -0.25049 | -0.15126 | -604.30795 | -0.24183 | -0.15944 | 534.373812 | -604.28869 | -0.25049 | -0.1512 |
319 | 320 | O=c1ooc(=O)c(c1)N | MGUIVHASUKDAPR-UHFFFAOYSA-N | -1.666 | 124.19806 | -22.59206 | 268.2041 | 4.04509 | -509.28616 | -0.24498 | -0.13646 | -509.30457 | -0.2335 | -0.15037 | 436.114766 | -509.28614 | -0.24498 | -0.13648 |
320 | 321 | O=c1ooc(=O)c(C(=O)O)c1C(=O)O | QCITVCMMYXOKQE-UHFFFAOYSA-N | -1.148 | 158.34402 | -22.39079 | 317.57674 | 4.45028 | -830.7367 | -0.28603 | -0.20407 | -830.75142 | -0.28752 | -0.19285 | 912.228563 | -830.73664 | -0.28594 | -0.20409 |
321 | 322 | O=c1ooc(=O)c(F)c1 | QPALYOVLISHXHR-UHFFFAOYSA-N | -0.539 | 121.66847 | -12.92967 | 264.63422 | 4.01579 | -553.1168 | -0.29169 | -0.16383 | -553.12295 | -0.29585 | -0.16461 | 433.335032 | -553.11673 | -0.29165 | -0.16384 |
322 | 323 | O=c1ooc(=O)c(F)c1F | QQJGCJGTFVNEDI-UHFFFAOYSA-N | -0.693 | 128.02491 | -10.80448 | 273.52783 | 4.08878 | -652.25991 | -0.30179 | -0.17014 | -652.26321 | -0.29251 | -0.17129 | 529.757971 | -652.25985 | -0.30178 | -0.17012 |
323 | 324 | O=c1ooc(=O)c(c1)C(=O)O | STAZBNWZHHEISE-UHFFFAOYSA-N | -1.152 | 138.16224 | -20.00813 | 288.79342 | 4.21406 | -642.35664 | -0.27473 | -0.19271 | -642.36893 | -0.28025 | -0.18032 | 595.980775 | -642.3566 | -0.27482 | -0.19269 |
324 | 325 | O=c1ooc(=O)c(S(=O)(=O)O)c1S(=O)(=O)O | UBEGJJNBVOPYID-UHFFFAOYSA-N | -0.61 | 192.5024 | -20.07942 | 365.64527 | 4.84477 | -1,700.77028 | -0.30531 | -0.21122 | -1,700.78463 | -0.30085 | -0.1988 | 1,583.547282 | -1,700.77022 | -0.30532 | -0.21122 |
325 | 326 | O=c1ooc(=O)c(N)c1N | UDPOHHBZFIKUDW-UHFFFAOYSA-N | -2.17 | 132.68176 | -27.41008 | 279.30011 | 4.13615 | -564.58953 | -0.20135 | -0.12272 | -564.61326 | -0.19217 | -0.13932 | 534.165127 | -564.58943 | -0.20133 | -0.12256 |
326 | 327 | O=c1ooc(=O)c(c1)O | XQESTDRRQUXKLF-UHFFFAOYSA-N | -0.874 | 119.34073 | -16.73053 | 260.37173 | 3.98081 | -529.13472 | -0.27609 | -0.15558 | -529.14591 | -0.26805 | -0.1614 | 436.908194 | -529.13472 | -0.27609 | -0.1556 |
327 | 328 | OC1=CC=C(OO1)O | OZXOYRXEKVCGBF-UHFFFAOYSA-N | -0.573 | 117.3544 | -20.09235 | 258.11733 | 3.96231 | -455.10592 | -0.15086 | -0.12209 | -455.11909 | -0.15942 | -0.12967 | 370.48609 | -455.10596 | -0.15087 | -0.12209 |
328 | 329 | OC1=CC(=C(OO1)O)C(=O)O | DEUSAORJUQHBJG-UHFFFAOYSA-N | -0.637 | 141.31107 | -32.69104 | 294.50066 | 4.2609 | -643.50368 | -0.18051 | -0.14669 | -643.5321 | -0.18085 | -0.14029 | 621.774388 | -643.50367 | -0.1805 | -0.14666 |
329 | 330 | OC1=CC(N)=C(OO1)O | GQXUZMDJGFAMCH-UHFFFAOYSA-N | -0.693 | 127.57994 | -27.07645 | 274.46077 | 4.09643 | -510.39301 | -0.12377 | -0.11193 | -510.41282 | -0.13627 | -0.12399 | 457.233434 | -510.39295 | -0.12354 | -0.11176 |
330 | 331 | OC1=CC(F)=C(OO1)O | IGNDRCGKMJNJHL-UHFFFAOYSA-N | -0.638 | 123.55743 | -19.13867 | 267.60276 | 4.04015 | -554.24837 | -0.15669 | -0.12723 | -554.2606 | -0.16211 | -0.1349 | 456.491419 | -554.2484 | -0.15669 | -0.12723 |
331 | 332 | OC1=C(S(=O)(=O)O)C(=C(OO1)O)S(=O)(=O)O | NETDHTIFKDOBKD-UHFFFAOYSA-N | -0.543 | 189.60113 | -17.76031 | 360.643 | 4.80371 | -1,701.9813 | -0.22898 | -0.16478 | -1,701.99217 | -0.22048 | -0.15818 | 1,637.878129 | -1,701.98133 | -0.22898 | -0.16476 |
332 | 333 | OC1=C(F)C(F)=C(OO1)O | OYSWIFJPXVNOQU-UHFFFAOYSA-N | -0.713 | 130.3605 | -18.91139 | 278.4061 | 4.12881 | -653.38345 | -0.16209 | -0.13823 | -653.39593 | -0.16497 | -0.14234 | 553.00384 | -653.38346 | -0.16209 | -0.13821 |
333 | 334 | OC1=CC(=C(OO1)O)S(=O)(=O)O | TUJKMPUWIGFVIP-UHFFFAOYSA-N | -0.367 | 160.44115 | -24.18452 | 324.24603 | 4.50501 | -1,078.54794 | -0.20167 | -0.13993 | -1,078.56666 | -0.19984 | -0.14055 | 894.142735 | -1,078.54792 | -0.20167 | -0.13991 |
334 | 335 | OC1=C(O)C(O)=C(OO1)O | VIEACBYXWIBHTP-UHFFFAOYSA-N | -0.021 | 130.94759 | -33.06866 | 278.14455 | 4.12667 | -605.57589 | -0.2271 | -0.1211 | -605.60664 | -0.22614 | -0.12768 | 541.453399 | -605.57585 | -0.22716 | -0.12115 |
335 | 338 | OC1=C(N)C(N)=C(OO1)O | YGASUUQECSXFEF-UHFFFAOYSA-N | -0.875 | 136.45998 | -31.56557 | 286.58498 | 4.19593 | -565.67435 | -0.10942 | -0.10205 | -565.69993 | -0.12363 | -0.11778 | 555.56967 | -565.67433 | -0.10851 | -0.10129 |
336 | 339 | O=C1C(N)=CC(=O)C(=C1)N | VUVVIURXJWHENR-UHFFFAOYSA-N | -2.159 | 146.00256 | -27.08112 | 300.44322 | 4.30967 | -491.67331 | -0.19767 | -0.12937 | -491.70166 | -0.20097 | -0.13648 | 496.461388 | -491.67333 | -0.19768 | -0.12938 |
337 | 340 | O=C1C(N)=C(S(=O)(=O)O)C(=O)C(=C1)N | CJUFNCMZZBGMNC-UHFFFAOYSA-N | -1.366 | 158.51184 | -24.67547 | 318.15246 | 4.455 | -689.97075 | -0.201 | -0.14736 | -689.9969 | -0.19949 | -0.14831 | 700.467756 | -1,115.10398 | -0.22809 | -0.16161 |
338 | 341 | O=C1C(N)=C(F)C(=O)C(=C1F)N | CYXLETSBXQMCLV-UHFFFAOYSA-N | -2.078 | 163.58952 | -31.68031 | 324.31181 | 4.50555 | -602.26838 | -0.14062 | -0.11909 | -602.30035 | -0.14669 | -0.13384 | 704.293669 | -689.97071 | -0.20103 | -0.14736 |
339 | 342 | O=C1C(N)=C(N)C(=O)C(N)=C1N | DNHCPEFCQYRQQN-UHFFFAOYSA-N | -2.644 | 227.53705 | -33.6152 | 419.84516 | 5.28957 | -1,738.52912 | -0.25282 | -0.18612 | -1,738.56427 | -0.2378 | -0.16608 | 1,767.508057 | -602.2682 | -0.14061 | -0.11908 |
340 | 343 | O=C1C(N)=C(S(=O)(=O)O)C(=O)C(N)=C1S(=O)(=O)O | FDEFQMIRXCLZQV-UHFFFAOYSA-N | -0.939 | 166.03177 | -31.61587 | 328.71457 | 4.54168 | -680.08858 | -0.2231 | -0.15444 | -680.11974 | -0.21724 | -0.14971 | 783.594827 | -1,738.52915 | -0.25286 | -0.18615 |
341 | 344 | O=C1C(N)=CC(=O)C(N)=C1C(=O)O | JIXDTWVPZYBRQU-UHFFFAOYSA-N | -1.684 | 152.24537 | -26.02958 | 309.43275 | 4.38344 | -590.82272 | -0.19934 | -0.1385 | -590.85018 | -0.2005 | -0.14256 | 595.538275 | -680.0885 | -0.2231 | -0.15444 |
342 | 345 | O=C1C(N)=C(F)C(=O)C(=C1)N | RISFMGLMFIVIIC-UHFFFAOYSA-N | -2.114 | 185.9674 | -35.30503 | 356.72522 | 4.77156 | -868.50176 | -0.24654 | -0.1769 | -868.53448 | -0.23639 | -0.16173 | 1,107.393333 | -590.82271 | -0.19936 | -0.13851 |
343 | 346 | O=C1C(N)=C(C(=O)O)C(=O)C(N)=C1C(=O)O | ROKZXZMEHLTLNK-UHFFFAOYSA-N | -1.214 | 155.44307 | -27.14033 | 312.89072 | 4.41182 | -641.99249 | -0.17014 | -0.13971 | -642.01918 | -0.17443 | -0.1453 | 705.703378 | -868.50161 | -0.24653 | -0.17689 |
344 | 347 | O=C1C(N)=C(O)C(=O)C(N)=C1O | TVDVRGGBAMKANY-UHFFFAOYSA-N | -1.407 | 154.72021 | -30.12639 | 312.01633 | 4.40464 | -546.97058 | -0.16235 | -0.12559 | -547.00182 | -0.1668 | -0.13615 | 597.747797 | -641.99246 | -0.17013 | -0.13966 |
345 | 348 | O=C1C(N)=CC(=O)C(N)=C1N | TVRSTHUFWDUKKJ-UHFFFAOYSA-N | -2.646 | 150.7311 | -27.8826 | 307.20973 | 4.3652 | -566.83347 | -0.18169 | -0.13475 | -566.86177 | -0.18653 | -0.14116 | 598.303967 | -546.97052 | -0.16232 | -0.12559 |
346 | 349 | O=C1C(N)=C(O)C(=O)C(=C1)N | XXJUOQIDMTZDAS-UHFFFAOYSA-N | -1.944 | 148.85731 | -30.32767 | 305.40945 | 4.35042 | -492.85932 | -0.14417 | -0.03027 | -492.89301 | -0.15875 | -0.03772 | 519.202123 | -566.83346 | -0.18167 | -0.13474 |
347 | 350 | Oc1c(N)cc(O)c(c1)N | RLXBOUUYEFOFSW-UHFFFAOYSA-N | -0.614 | 158.58416 | -27.56462 | 319.25895 | 4.46408 | -643.17746 | -0.16275 | -0.0417 | -643.20644 | -0.17514 | -0.04216 | 732.857437 | -492.85932 | -0.14417 | -0.03027 |
348 | 351 | Oc1c(N)c(O)c(O)c(N)c1O | DFKMBBHOBRNKEJ-UHFFFAOYSA-N | -0.682 | 159.62359 | -23.43115 | 319.38582 | 4.46512 | -691.16808 | -0.16014 | -0.07755 | -691.19376 | -0.16931 | -0.04973 | 730.152468 | -643.17742 | -0.16274 | -0.04171 |
349 | 352 | Oc1c(N)c(F)c(O)c(c1F)N | HFBFYRKZXXMQSW-UHFFFAOYSA-N | -1.594 | 157.42844 | -28.31128 | 318.30919 | 4.45629 | -548.16559 | -0.16091 | -0.03281 | -548.19638 | -0.17416 | -0.03114 | 623.158147 | -691.16803 | -0.16013 | -0.07291 |
350 | 353 | Oc1c(N)cc(O)c(N)c1N | IFVXOPUYTNVUFE-UHFFFAOYSA-N | -1.422 | 153.53847 | -25.24065 | 312.7625 | 4.41077 | -568.02175 | -0.16976 | -0.0375 | -568.04794 | -0.18261 | -0.04288 | 623.773699 | -548.16563 | -0.1609 | -0.03283 |
351 | 354 | Oc1c(N)c(O)c(O)c(c1)N | JSCZTUHYDANNRA-UHFFFAOYSA-N | -1.341 | 225.80446 | -29.0328 | 416.98774 | 5.26612 | -1,739.72704 | -0.21146 | -0.11147 | -1,739.75724 | -0.19844 | -0.10318 | 1,824.547893 | -568.02175 | -0.16975 | -0.03755 |
352 | 355 | Oc1c(N)c(S(=O)(=O)O)c(O)c(N)c1S(=O)(=O)O | KZVDUZAPZKCNQR-UHFFFAOYSA-N | -0.91 | 187.61221 | -31.10781 | 361.44523 | 4.8103 | -1,116.29673 | -0.18153 | -0.07189 | -1,116.33035 | -0.17983 | -0.07329 | 1,111.746721 | -1,739.72712 | -0.21147 | -0.11148 |
353 | 356 | Oc1c(N)c(S(=O)(=O)O)c(O)c(c1)N | OHSVUSXHSXXKOX-UHFFFAOYSA-N | -0.692 | 188.69697 | -39.02553 | 363.3534 | 4.82596 | -869.68975 | -0.20981 | -0.12309 | -869.72707 | -0.20622 | -0.12304 | 1,144.813373 | -1,116.2968 | -0.18155 | -0.0719 |
354 | 357 | Oc1c(N)c(C(=O)O)c(O)c(N)c1C(=O)O | ONKNMUXQRBNUHU-UHFFFAOYSA-N | -1.101 | 154.20872 | -27.0525 | 312.34808 | 4.40737 | -592.01453 | -0.15214 | -0.03644 | -592.04441 | -0.16407 | -0.03722 | 621.759422 | -869.6898 | -0.20982 | -0.12306 |
355 | 358 | Oc1c(N)cc(O)c(c1F)N | RRPSMJLCXDRYML-UHFFFAOYSA-N | -1.149 | 168.87835 | -29.86846 | 334.20774 | 4.58676 | -681.26863 | -0.18699 | -0.08256 | -681.2997 | -0.18713 | -0.09126 | 811.622175 | -592.01443 | -0.15219 | -0.03649 |
356 | 359 | Oc1c(N)cc(O)c(N)c1C(=O)O | XYUBOFQBKNTNOK-UHFFFAOYSA-N | -1.539 | 165.86692 | -30.89726 | 330.36352 | 4.55522 | -603.45847 | -0.15564 | -0.0402 | -603.49292 | -0.16625 | -0.03978 | 731.325521 | -681.26869 | -0.18699 | -0.08256 |
357 | 360 | Oc1c(N)c(N)c(O)c(N)c1N | YMHUTHKVDHJQGN-UHFFFAOYSA-N | -1.529 | 105.87002 | -9.33291 | 238.02288 | 3.7974 | -264.00822 | -0.21716 | -0.09727 | -264.0149 | -0.23087 | -0.1051 | 207.123592 | -603.45842 | -0.15565 | -0.04021 |
358 | 361 | n1ccncc1 | KYQCOXFCLRTKLS-UHFFFAOYSA-N | 1.088 | 136.94852 | -26.86544 | 290.91255 | 4.23145 | -429.94337 | -0.16515 | -0.05835 | -429.97095 | -0.17682 | -0.07568 | 438.374812 | -264.00822 | -0.21715 | -0.09727 |
359 | 362 | Nc1nc(N)cnc1N | ALOJQGYOHJAGOO-UHFFFAOYSA-N | -1.961 | 127.55541 | -25.42921 | 275.19895 | 4.10249 | -374.62718 | -0.16171 | -0.06826 | -374.64978 | -0.17197 | -0.08564 | 351.199175 | -429.94336 | -0.16515 | -0.05836 |
360 | 363 | Nc1cnc(cn1)N | AZSMRYOBGTVCKR-UHFFFAOYSA-N | -1.05 | 146.65496 | -31.47435 | 306.38416 | 4.35842 | -485.25186 | -0.15093 | -0.05109 | -485.28387 | -0.16402 | -0.06933 | 530.985485 | -374.62714 | -0.1617 | -0.06824 |
361 | 364 | Nc1nc(N)c(N)nc1N | BLFHNSQIZCUTLB-UHFFFAOYSA-N | -1.559 | 126.04289 | -20.51157 | 271.96437 | 4.07595 | -374.63583 | -0.18919 | -0.06774 | -374.65615 | -0.19649 | -0.08186 | 356.788241 | -485.25189 | -0.15093 | -0.05109 |
362 | 365 | Nc1nccnc1N | CAFSXVAFGILCCI-UHFFFAOYSA-N | -1.374 | 158.43732 | -26.79729 | 319.73257 | 4.46797 | -640.79689 | -0.25659 | -0.15643 | -640.82192 | -0.25291 | -0.14403 | 659.807579 | -374.63585 | -0.18918 | -0.06772 |
363 | 366 | O=C(O)c(n1)cncc1C(=O)O | CGGUNVYOABLSQD-UHFFFAOYSA-N | -1.617 | 117.98324 | -20.06709 | 259.40386 | 3.97286 | -414.34577 | -0.21415 | -0.08358 | -414.36534 | -0.22108 | -0.09249 | 357.05329 | -640.79689 | -0.25656 | -0.15642 |
364 | 367 | Oc1nccnc1O | CIGLZLCKRXOFQU-UHFFFAOYSA-N | -0.924 | 123.33367 | -26.98699 | 268.13019 | 4.04448 | -489.50971 | -0.20132 | -0.08312 | -489.53594 | -0.20768 | -0.09256 | 439.913613 | -414.34587 | -0.21412 | -0.08354 |
365 | 368 | Oc1nc(O)cnc1O | DZMNWPSOYTUVJQ-UHFFFAOYSA-N | -0.814 | 120.30648 | -8.59308 | 262.71269 | 4.00002 | -462.3314 | -0.25944 | -0.11842 | -462.33682 | -0.2571 | -0.11751 | 348.04131 | -489.50977 | -0.20131 | -0.08311 |
366 | 369 | Fc1cnc(F)cn1 | FXQMGPWUMNMGHH-UHFFFAOYSA-N | 0.265 | 206.15241 | -28.62989 | 389.72563 | 5.04239 | -1,510.83756 | -0.26754 | -0.15503 | -1,510.86513 | -0.26163 | -0.14401 | 1,209.1277 | -462.33138 | -0.25942 | -0.11843 |
367 | 370 | O=S(=O)(O)c(n1)cncc1S(=O)(=O)O | GIHPPFBDJYGLHQ-UHFFFAOYSA-N | -0.823 | 158.73346 | -22.98577 | 323.76071 | 4.50103 | -640.80205 | -0.25523 | -0.1613 | -640.82308 | -0.25268 | -0.15146 | 652.816981 | -1,510.83757 | -0.26753 | -0.15502 |
368 | 371 | n1cc(C(=O)O)ncc1C(=O)O | GMIOYJQLNFNGPR-UHFFFAOYSA-N | -1.689 | 181.71914 | -30.1356 | 354.18202 | 4.75069 | -829.18785 | -0.25577 | -0.17929 | -829.2161 | -0.26212 | -0.16215 | 967.230641 | -640.80209 | -0.25523 | -0.1613 |
369 | 372 | O=C(O)c1nc(C(=O)O)cnc1C(=O)O | GUSGSZQOULDNJZ-UHFFFAOYSA-N | -1.23 | 127.37118 | -26.67092 | 274.91408 | 4.10015 | -374.63426 | -0.17651 | -0.0569 | -374.65874 | -0.18741 | -0.07569 | 352.904669 | -829.18792 | -0.25572 | -0.17927 |
370 | 373 | Nc1cncc(n1)N | GYRUCENCQMAGLO-UHFFFAOYSA-N | -1.221 | 240.55707 | -26.29394 | 443.08076 | 5.48026 | -2,134.25254 | -0.28947 | -0.17365 | -2,134.27805 | -0.27836 | -0.1574 | 1,981.678854 | -374.63425 | -0.17653 | -0.05689 |
371 | 374 | O=S(=O)(O)c1nc(S(=O)(=O)O)cnc1S(=O)(=O)O | HHTHWXDMRVDAPC-UHFFFAOYSA-N | -0.582 | 205.08508 | -28.02597 | 396.80084 | 5.10045 | -1,510.83783 | -0.27163 | -0.15733 | -1,510.86517 | -0.26367 | -0.14625 | 1,187.846773 | -2,134.25245 | -0.28948 | -0.17369 |
372 | 375 | n1cc(S(=O)(=O)O)ncc1S(=O)(=O)O | HNKMVSKPWSOEAN-UHFFFAOYSA-N | -0.832 | 111.88556 | -15.02245 | 249.03777 | 3.88779 | -339.17871 | -0.22576 | -0.09348 | -339.19154 | -0.23723 | -0.10158 | 276.498609 | -1,510.83782 | -0.27162 | -0.15732 |
373 | 376 | Oc1cnccn1 | HUTNOYOBQPAKIA-UHFFFAOYSA-N | 0.582 | 113.02926 | -8.87859 | 250.51369 | 3.89991 | -363.17141 | -0.23784 | -0.10696 | -363.17741 | -0.24694 | -0.11047 | 274.403108 | -339.17872 | -0.22575 | -0.09347 |
374 | 377 | Fc1cnccn1 | IJUHIGIZXFLJOY-UHFFFAOYSA-N | 1.034 | 120.29577 | -8.06505 | 262.92915 | 4.0018 | -462.33308 | -0.25616 | -0.11352 | -462.33784 | -0.25903 | -0.11404 | 349.214572 | -363.17139 | -0.23784 | -0.10696 |
375 | 378 | Fc1cncc(n1)F | KOAIURKUZGRJMM-UHFFFAOYSA-N | 0.085 | 276.33457 | -26.24846 | 488.03581 | 5.8492 | -2,757.66092 | -0.30638 | -0.18768 | -2,757.68682 | -0.29355 | -0.16883 | 2,890.409136 | -462.33309 | -0.25618 | -0.11352 |
376 | 379 | O=S(=O)(O)c1nc(S(=O)(=O)O)c(S(=O)(=O)O)nc1S(=O)(=O)O | MEGUCRDTBLNGAS-UHFFFAOYSA-N | -0.565 | 132.27573 | -16.36774 | 280.36185 | 4.14486 | -452.4062 | -0.23746 | -0.13164 | -452.42032 | -0.24261 | -0.12925 | 410.895679 | -2,757.66078 | -0.30635 | -0.18768 |
377 | 380 | n1ccncc1C(=O)O | NIPZZXUFJPQHNH-UHFFFAOYSA-N | -0.346 | 130.46117 | -35.01212 | 281.03345 | 4.15037 | -564.66984 | -0.18349 | -0.07676 | -564.70621 | -0.19342 | -0.08644 | 532.329688 | -452.40622 | -0.23749 | -0.13165 |
378 | 381 | Oc1nc(O)c(O)nc1O | NZNWEZSBNXMTHN-UHFFFAOYSA-N | -0.525 | 118.06174 | -22.79581 | 259.87268 | 3.97671 | -414.34709 | -0.21785 | -0.08588 | -414.36778 | -0.22393 | -0.09543 | 353.014652 | -564.66982 | -0.18347 | -0.07677 |
379 | 382 | Oc1cncc(n1)O | PNRQHWPHDMMJQV-UHFFFAOYSA-N | -1.084 | 204.00822 | -35.50699 | 384.58115 | 5.00017 | -1,017.57523 | -0.26521 | -0.1952 | -1,017.60792 | -0.26875 | -0.17345 | 1,320.701477 | -414.34722 | -0.21785 | -0.08586 |
380 | 383 | O=C(O)c1nc(C(=O)O)c(C(=O)O)nc1C(=O)O | RTHVZRHBNXZKKB-UHFFFAOYSA-N | -0.797 | 191.16599 | -18.90825 | 369.55655 | 4.87686 | -1,510.84279 | -0.27165 | -0.15138 | -1,510.86085 | -0.2654 | -0.13836 | 1,287.919489 | -1,017.57534 | -0.26525 | -0.19517 |
381 | 384 | O=S(=O)(O)c1nccnc1S(=O)(=O)O | SDGDDWXZGINOKO-UHFFFAOYSA-N | -0.679 | 118.09464 | -21.89308 | 259.94176 | 3.97728 | -414.34454 | -0.20968 | -0.09436 | -414.36377 | -0.21646 | -0.10161 | 351.637815 | -1,510.84274 | -0.27163 | -0.15137 |
382 | 385 | Oc1cnc(cn1)O | USHRADXTTYICIJ-UHFFFAOYSA-N | -0.816 | 127.11316 | -7.58584 | 273.95487 | 4.09228 | -561.48866 | -0.26184 | -0.12162 | -561.49261 | -0.25711 | -0.11875 | 434.782192 | -414.3446 | -0.20966 | -0.09434 |
383 | 386 | Fc1nc(F)cnc1F | USSVFPGZPWIWLZ-UHFFFAOYSA-N | -0.216 | 133.88431 | -6.55663 | 285.10725 | 4.18381 | -660.64302 | -0.26267 | -0.12778 | -660.64549 | -0.25608 | -0.12236 | 527.692674 | -561.48868 | -0.26183 | -0.12162 |
384 | 387 | Fc1nc(F)c(F)nc1F | VFTWLRXDHOBEDB-UHFFFAOYSA-N | -0.222 | 116.58521 | -18.0938 | 256.44438 | 3.94858 | -319.32198 | -0.20211 | -0.07853 | -319.3377 | -0.20696 | -0.0918 | 276.499559 | -660.64301 | -0.26266 | -0.12779 |
385 | 388 | Nc1cnccn1 | XFTQRUTUGRCSGO-UHFFFAOYSA-N | 0.258 | 119.878 | -8.42805 | 261.63122 | 3.99114 | -462.32999 | -0.26088 | -0.11204 | -462.33531 | -0.2591 | -0.1128 | 353.732842 | -319.32194 | -0.2021 | -0.07853 |
386 | 389 | Fc1nccnc1F | XTWMJTRHEAAUFS-UHFFFAOYSA-N | 0.149 | 155.47724 | -18.58301 | 317.47566 | 4.44945 | -887.42507 | -0.24763 | -0.13037 | -887.44229 | -0.2481 | -0.1259 | 636.671375 | -462.33005 | -0.26087 | -0.11204 |
387 | 390 | n1ccncc1S(=O)(=O)O | ZIQQFKWZKLKSEB-UHFFFAOYSA-N | -0.708 | 155.42124 | -24.85036 | 316.15276 | 4.43859 | -640.79151 | -0.23936 | -0.15246 | -640.8152 | -0.25505 | -0.14215 | 679.117096 | -887.42508 | -0.24759 | -0.13035 |
388 | 391 | O=C(O)c1nccnc1C(=O)O | ZUCRGHABDDWQPY-UHFFFAOYSA-N | -1.609 | 111.46441 | -12.50065 | 246.9105 | 3.87033 | -265.16886 | -0.12468 | -0.02756 | -265.18548 | -0.13565 | -0.0341 | 223.942096 | -640.79156 | -0.23929 | -0.15245 |
389 | 392 | N1C=CNC=C1 | XYNBEQAWBCGIMD-UHFFFAOYSA-N | -0.04 | 122.22958 | -16.50619 | 264.90785 | 4.01803 | -320.47179 | -0.12171 | -0.02621 | -320.49244 | -0.13211 | -0.03048 | 294.344586 | -265.16884 | -0.12465 | -0.0275 |
390 | 393 | NC1=CNC=CN1 | AYULZFZTLIMQGS-UHFFFAOYSA-N | -0.575 | 158.27912 | -24.33172 | 318.08997 | 4.45449 | -641.98359 | -0.21017 | -0.12737 | -642.01115 | -0.19487 | -0.12624 | 711.547581 | -320.4718 | -0.12173 | -0.02622 |
391 | 394 | N1C=CNC(C(=O)O)=C1C(=O)O | BFNAEDQHQGHNKG-UHFFFAOYSA-N | -1.468 | 135.63819 | -43.41277 | 286.3872 | 4.19431 | -565.7519 | -0.0883 | -0.03852 | -565.79722 | -0.09832 | -0.029 | 554.043054 | -641.98364 | -0.21018 | -0.12737 |
392 | 395 | N1C(O)=C(O)NC(O)=C1O | BXUCWANTVXPNTJ-UHFFFAOYSA-N | -0.272 | 118.88684 | -13.27103 | 259.7321 | 3.97556 | -364.32433 | -0.14369 | -0.03515 | -364.34043 | -0.14827 | -0.03784 | 292.627333 | -565.75189 | -0.0883 | -0.03852 |
393 | 396 | FC1=CNC=CN1 | CEVDYOYYONIUOX-UHFFFAOYSA-N | 0.277 | 163.68161 | -34.79055 | 329.11066 | 4.54493 | -641.96247 | -0.19204 | -0.11685 | -642.00469 | -0.1754 | -0.10747 | 678.378034 | -364.32432 | -0.14367 | -0.03514 |
394 | 397 | N1C=C(C(=O)O)NC=C1C(=O)O | CMSCTZXKORBFRP-UHFFFAOYSA-N | -1.816 | 132.27219 | -20.9831 | 280.51247 | 4.1461 | -375.77019 | -0.12007 | -0.03522 | -375.79655 | -0.1298 | -0.02753 | 375.463189 | -641.96247 | -0.19209 | -0.11687 |
395 | 398 | N1C=CNC(N)=C1N | CSJGXZPTBWECOB-UHFFFAOYSA-N | -1.247 | 207.23508 | -33.9339 | 397.17528 | 5.10353 | -1,512.01506 | -0.18286 | -0.11052 | -1,512.05521 | -0.17108 | -0.09937 | 1,226.664403 | -375.77019 | -0.12005 | -0.03523 |
396 | 399 | N1C=C(S(=O)(=O)O)NC=C1S(=O)(=O)O | DQAYJVYEYOTYLR-UHFFFAOYSA-N | -1.093 | 163.58646 | -37.96786 | 328.11494 | 4.53676 | -641.9649 | -0.18941 | -0.1165 | -642.01001 | -0.1767 | -0.10967 | 686.109851 | -1,512.015 | -0.18285 | -0.11051 |
397 | 400 | O=C(O)C(N1)=CNC=C1C(=O)O | DWYQHJQSEAWYOE-UHFFFAOYSA-N | -1.516 | 153.21884 | -32.02348 | 315.7917 | 4.43563 | -486.37233 | -0.11944 | -0.03546 | -486.41145 | -0.13145 | -0.03049 | 552.774546 | -641.96491 | -0.18943 | -0.11653 |
398 | 401 | N1C(N)=C(N)NC(N)=C1N | GGBPWHAKAUDUOF-UHFFFAOYSA-N | -1.161 | 140.58119 | -10.90549 | 294.14545 | 4.25798 | -661.75082 | -0.13215 | -0.03437 | -661.76363 | -0.126 | -0.03218 | 548.596087 | -486.37234 | -0.11938 | -0.03544 |
399 | 402 | N1C(F)=C(F)NC(F)=C1F | IAMPFNSGRAXFJG-UHFFFAOYSA-N | -0.943 | 133.06365 | -23.21081 | 283.33918 | 4.1693 | -375.77616 | -0.12473 | -0.02358 | -375.8028 | -0.13644 | -0.02379 | 371.189356 | -661.75081 | -0.13229 | -0.03446 |