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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
500 | 503 | FC1=CNNC(F)=C1 | UXITWYGEIRGGAT-UHFFFAOYSA-N | -0.332 | 142.53858 | -27.74945 | 300.13159 | 4.30711 | -431.05992 | -0.1377 | -0.02924 | -431.09064 | -0.14993 | -0.03604 | 458.617841 | -1,511.99551 | -0.21938 | -0.13198 |
501 | 504 | C1=CNNC=C1C(=O)O | VGGTVPYLHXYMSF-UHFFFAOYSA-N | -1.334 | 190.80606 | -24.13805 | 364.37737 | 4.83436 | -1,512.00351 | -0.21012 | -0.12024 | -1,512.03314 | -0.19299 | -0.10479 | 1,321.398803 | -431.05973 | -0.1377 | -0.02916 |
502 | 505 | C1=CNNC(O)=C1O | VGNBUTOVQUUVQP-UHFFFAOYSA-N | -0.635 | 162.40996 | -38.23217 | 327.84847 | 4.53458 | -641.94522 | -0.21941 | -0.12237 | -641.99089 | -0.20694 | -0.11046 | 681.885273 | -1,512.00349 | -0.2101 | -0.1202 |
503 | 506 | C1=CNNC=C1F | WHBDBXIMWCHTKM-UHFFFAOYSA-N | 0.227 | 157.05068 | -30.92228 | 316.61771 | 4.44241 | -641.94201 | -0.18037 | -0.12848 | -641.97733 | -0.1711 | -0.12838 | 706.300387 | -641.9452 | -0.21941 | -0.12238 |
504 | 507 | N1NC(S(=O)(=O)O)=C(S(=O)(=O)O)C=C1S(=O)(=O)O | WOHGJTCRJNZKGK-UHFFFAOYSA-N | -0.956 | 125.72111 | -10.74142 | 271.4367 | 4.07162 | -463.45991 | -0.18858 | -0.06854 | -463.4726 | -0.18709 | -0.06768 | 367.869368 | -641.94198 | -0.18035 | -0.12847 |
505 | 508 | OC1=CNNC=C1O | YAHBRRRTAQVWFR-UHFFFAOYSA-N | -0.657 | 136.33106 | -25.19313 | 286.25943 | 4.19326 | -453.5431 | -0.19114 | -0.08787 | -453.57338 | -0.187 | -0.08576 | 430.184465 | -463.45989 | -0.18859 | -0.06855 |
506 | 509 | Nc1cnc(N)c(n1)S(=O)(=O)O | BFRAZKJFUMTMOB-UHFFFAOYSA-N | -1.035 | 123.00825 | -22.73867 | 266.93663 | 4.03468 | -415.46058 | -0.15641 | -0.0513 | -415.48524 | -0.16348 | -0.05627 | 375.505919 | -453.54318 | -0.19113 | -0.0879 |
507 | 510 | Nc1c(F)nc(c(n1)F)N | DXLSXMDVVMXTTH-UHFFFAOYSA-N | -1.538 | 123.38501 | -24.59814 | 268.5617 | 4.04802 | -415.46939 | -0.1598 | -0.0428 | -415.49641 | -0.16653 | -0.04689 | 371.75133 | -415.46057 | -0.1564 | -0.0513 |
508 | 511 | Nc1cnc(N)c(n1)O | FFHFOXMXRVDIOO-UHFFFAOYSA-N | -1.773 | 118.44448 | -10.43022 | 258.91533 | 3.96886 | -364.30108 | -0.17768 | -0.06581 | -364.31381 | -0.17957 | -0.06696 | 291.836317 | -415.46937 | -0.15982 | -0.04283 |
509 | 512 | Nc1c(S(=O)(=O)O)nc(N)c(n1)S(=O)(=O)O | HBLSELLKWAXSJE-UHFFFAOYSA-N | -0.998 | 241.48961 | -32.60725 | 445.42909 | 5.49953 | -2,135.41208 | -0.2411 | -0.152 | -2,135.45106 | -0.22144 | -0.13448 | 2,022.181963 | -364.30108 | -0.17767 | -0.06584 |
510 | 513 | Nc1c(C(=O)O)nc(N)c(n1)C(=O)O | VELGYJCKWFALBF-UHFFFAOYSA-N | -1.675 | 122.36962 | -23.38122 | 264.75877 | 4.01681 | -415.45206 | -0.16505 | -0.0568 | -415.47875 | -0.17365 | -0.06272 | 375.096456 | -2,135.41192 | -0.24106 | -0.15197 |
511 | 514 | Nc1c(C(=O)O)nc(cn1)N | YFJXGQCGFHQJMN-UHFFFAOYSA-N | -1.741 | 127.55644 | -25.49118 | 275.20035 | 4.1025 | -374.62716 | -0.16171 | -0.06825 | -374.64987 | -0.17196 | -0.08576 | 351.198697 | -415.45206 | -0.16506 | -0.05683 |
512 | 515 | Nc1c(O)nc(N)c(n1)O | YUTPLFXFUSMTIW-UHFFFAOYSA-N | -1.159 | 137.03814 | -28.05411 | 291.05601 | 4.23263 | -429.94235 | -0.16042 | -0.05519 | -429.9699 | -0.17225 | -0.07362 | 438.484379 | -374.62715 | -0.16169 | -0.06824 |
513 | 516 | Nc1c(F)nc(cn1)N | ZRXIZMNTQDWDKL-UHFFFAOYSA-N | -1.646 | 173.98862 | -28.89857 | 346.79667 | 4.69008 | -998.0544 | -0.19572 | -0.10866 | -998.08356 | -0.1938 | -0.11123 | 859.040049 | -429.94234 | -0.16043 | -0.05509 |
514 | 517 | NC1=CNC(N)=C(F)N1 | IYELRJAEDSMZNJ-UHFFFAOYSA-N | -1.187 | 146.64279 | -31.33668 | 306.33026 | 4.35798 | -485.25185 | -0.151 | -0.05114 | -485.28376 | -0.1641 | -0.06936 | 530.993373 | -998.05443 | -0.19573 | -0.10868 |
515 | 518 | NC1=CNC(N)=C(N1)C(=O)O | JNCGIFKQCOXCNC-UHFFFAOYSA-N | -1.536 | 140.34851 | -21.44622 | 295.91206 | 4.27248 | -572.95409 | -0.17429 | -0.07535 | -572.97299 | -0.17742 | -0.08689 | 528.974055 | -485.25189 | -0.15099 | -0.05111 |
516 | 519 | NC1=C(O)NC(N)=C(N1)O | KKYOCRWNHACIBU-UHFFFAOYSA-N | -0.776 | 133.19365 | -29.42386 | 284.84934 | 4.18169 | -449.79775 | -0.15577 | -0.0577 | -449.82499 | -0.16752 | -0.07603 | 438.844023 | -572.95405 | -0.17426 | -0.07534 |
517 | 520 | NC1=C(S(=O)(=O)O)NC(N)=CN1 | LDQPDBURZNYYIX-UHFFFAOYSA-N | -1.058 | 220.79029 | -34.89196 | 415.83477 | 5.25666 | -1,621.47424 | -0.21248 | -0.1368 | -1,621.50962 | -0.20239 | -0.13207 | 1,487.770867 | -449.79774 | -0.15576 | -0.05772 |
518 | 521 | NC1=C(F)NC(N)=C(F)N1 | NLZTVMLXCKVUKD-UHFFFAOYSA-N | -1.088 | 175.01141 | -31.81573 | 345.84112 | 4.68224 | -751.44516 | -0.20444 | -0.14359 | -751.47341 | -0.19647 | -0.1424 | 888.525817 | -1,621.47421 | -0.2125 | -0.13678 |
519 | 522 | NC1=C(O)NC(N)=CN1 | NPLLIUTYBMTCHF-UHFFFAOYSA-N | -0.925 | 151.21318 | -29.38433 | 310.34464 | 4.39092 | -563.03851 | -0.18576 | -0.10939 | -563.06509 | -0.18604 | -0.11649 | 600.850578 | -751.44513 | -0.20441 | -0.14363 |
520 | 523 | NC1=C(C(=O)O)NC(N)=C(N1)C(=O)O | OXJLUTJYAOHQGS-UHFFFAOYSA-N | -1.72 | 138.88487 | -32.16366 | 294.26026 | 4.25892 | -524.96364 | -0.14764 | -0.05275 | -524.99428 | -0.16008 | -0.07034 | 532.145721 | -563.03852 | -0.18578 | -0.10937 |
521 | 524 | NC1=C(S(=O)(=O)O)NC(N)=C(N1)S(=O)(=O)O | UGZRDADQDACTTI-UHFFFAOYSA-N | -1.035 | 133.9577 | -23.59387 | 285.67706 | 4.18848 | -473.79228 | -0.16848 | -0.0707 | -473.81329 | -0.17515 | -0.08568 | 436.951824 | -524.96361 | -0.14763 | -0.05276 |
522 | 525 | c1cccc(c12)C(=O)CC2=O | UHKAJLSKXBADFT-UHFFFAOYSA-N | -2.257 | 133.0606 | -23.2029 | 283.32821 | 4.16921 | -375.77618 | -0.12476 | -0.02357 | -375.80278 | -0.13645 | -0.02376 | 371.196673 | -473.79225 | -0.1685 | -0.07069 |
523 | 526 | c1c(O)c(O)cc(c12)C(=O)CC2=O | AJXFLYAREYJBOC-UHFFFAOYSA-N | -1.915 | 153.20989 | -31.9788 | 314.9672 | 4.42886 | -486.37235 | -0.11927 | -0.03546 | -486.41142 | -0.13124 | -0.03047 | 552.799673 | -375.77619 | -0.12478 | -0.02358 |
524 | 527 | O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c(c12)C(=O)CC2=O | BDXBSUUBFJEZCN-UHFFFAOYSA-N | -0.67 | 139.90595 | -22.77336 | 294.36552 | 4.25979 | -474.93234 | -0.13887 | -0.02779 | -474.95865 | -0.14644 | -0.02476 | 458.26573 | -486.37234 | -0.11925 | -0.03545 |
525 | 528 | c1c(O)ccc(c12)C(=O)CC2=O | BKBGCIJINOXJAF-UHFFFAOYSA-N | -2.284 | 156.27358 | -34.56138 | 317.41611 | 4.44896 | -564.19546 | -0.15996 | -0.05447 | -564.23548 | -0.15797 | -0.06265 | 627.480182 | -474.93235 | -0.13887 | -0.02779 |
526 | 529 | Oc1c(O)cc(O)c(c12)C(=O)CC2=O | BWZJUVWAQINZTE-UHFFFAOYSA-N | -1.589 | 144.99941 | -29.8476 | 305.33477 | 4.34981 | -526.09073 | -0.13703 | -0.03169 | -526.12597 | -0.14439 | -0.02935 | 554.664169 | -564.1955 | -0.15995 | -0.05445 |
527 | 530 | Nc1c(N)c(N)cc(c12)C(=O)CC2=O | BYIWTPBEIOKLBU-UHFFFAOYSA-N | -3.205 | 177.76962 | -35.35292 | 351.83246 | 4.73141 | -999.20854 | -0.15203 | -0.05538 | -999.25058 | -0.15184 | -0.0584 | 891.742229 | -526.09069 | -0.13701 | -0.03165 |
528 | 531 | O=S(=O)(O)c(c1)ccc(c12)C(=O)CC2=O | DFDVQVLIXHNCSX-UHFFFAOYSA-N | -1.604 | 145.48903 | -21.57442 | 302.29979 | 4.3249 | -574.08117 | -0.14172 | -0.02923 | -574.10716 | -0.14811 | -0.02556 | 551.515495 | -999.20856 | -0.15202 | -0.05538 |
529 | 532 | O=C(O)c1c(C(=O)O)ccc(c12)C(=O)CC2=O | DQURRKNGRIOWJO-UHFFFAOYSA-N | -1.619 | 139.0531 | -26.89752 | 294.28875 | 4.25916 | -450.93275 | -0.12904 | -0.02989 | -450.96398 | -0.13911 | -0.02748 | 459.748452 | -574.08119 | -0.14171 | -0.02925 |
530 | 533 | Fc1c(F)ccc(c12)C(=O)CC2=O | DRVMGFIIHYDEMX-UHFFFAOYSA-N | -2.349 | 143.05434 | -28.51833 | 299.75007 | 4.30398 | -431.07398 | -0.11971 | -0.03228 | -431.10703 | -0.13194 | -0.02793 | 459.133535 | -450.93276 | -0.12903 | -0.02988 |
531 | 534 | Nc1c(N)c(N)c(N)c(c12)C(=O)CC2=O | GDLUJAUHRQLVDL-UHFFFAOYSA-N | -3.403 | 178.47375 | -42.48991 | 351.04987 | 4.72498 | -752.59712 | -0.18213 | -0.0881 | -752.64846 | -0.17445 | -0.08334 | 918.654493 | -431.07399 | -0.11968 | -0.03227 |
532 | 535 | c1c(F)c(F)cc(c12)C(=O)CC2=O | HDMHJXOJLIYDFU-UHFFFAOYSA-N | -2.279 | 221.30694 | -42.62545 | 418.624 | 5.27955 | -1,622.63866 | -0.17532 | -0.08402 | -1,622.68768 | -0.16845 | -0.07717 | 1,532.434876 | -752.59716 | -0.18214 | -0.08811 |
533 | 536 | Oc1ccc(O)c(c12)C(=O)CC2=O | HNNFGGSQTQFORN-UHFFFAOYSA-N | -1.731 | 161.6379 | -15.62065 | 323.82332 | 4.50154 | -496.45562 | -0.21325 | -0.12394 | -496.46979 | -0.22631 | -0.12769 | 544.738391 | -1,622.63856 | -0.17529 | -0.08394 |
534 | 537 | O=C(O)c(c1)c(C(=O)O)cc(c12)C(=O)CC2=O | HOTCPVRYQNHPGR-UHFFFAOYSA-N | -1.56 | 172.31535 | -30.47834 | 340.98849 | 4.64241 | -646.77423 | -0.20778 | -0.11444 | -646.80561 | -0.22427 | -0.12169 | 741.366492 | -496.45561 | -0.21327 | -0.12397 |
535 | 538 | Oc1c(O)ccc(c12)C(=O)CC2=O | IIYUNNMFEBUEKV-UHFFFAOYSA-N | -1.796 | 304.63709 | -33.6886 | 513.71224 | 6.05992 | -2,990.06133 | -0.25131 | -0.18633 | -2,990.09608 | -0.24698 | -0.17556 | 3,840.033443 | -646.77421 | -0.20779 | -0.11445 |
536 | 539 | Fc1c(F)cc(F)c(c12)C(=O)CC2=O | ILCNRNWEIOPZAC-UHFFFAOYSA-N | -2.523 | 167.28901 | -24.78773 | 333.348 | 4.57971 | -571.61398 | -0.20982 | -0.11917 | -571.6392 | -0.22521 | -0.12459 | 636.695702 | -2,990.06158 | -0.25129 | -0.18635 |
537 | 540 | c1c(N)c(N)cc(c12)C(=O)CC2=O | ISAPHZUFRSMEAY-UHFFFAOYSA-N | -2.597 | 173.33565 | -26.85618 | 339.60885 | 4.63109 | -721.94834 | -0.21309 | -0.12729 | -721.97409 | -0.21304 | -0.12766 | 870.656294 | -571.61396 | -0.2098 | -0.11917 |
538 | 541 | Oc1c(O)c(O)cc(c12)C(=O)CC2=O | JUXJBUFLPHTACS-UHFFFAOYSA-N | -1.588 | 186.95348 | -33.45552 | 361.06336 | 4.80716 | -662.37904 | -0.19015 | -0.10064 | -662.41405 | -0.19064 | -0.11162 | 861.139571 | -721.94833 | -0.2131 | -0.12731 |
539 | 542 | O=S(=O)(O)c1c(S(=O)(=O)O)c(S(=O)(=O)O)cc(c12)C(=O)CC2=O | JZXVQGZFEFSZAN-UHFFFAOYSA-N | -0.626 | 208.47967 | -26.66417 | 396.3074 | 5.0964 | -1,119.87061 | -0.22946 | -0.14559 | -1,119.89715 | -0.23323 | -0.14088 | 1,080.465862 | -662.37875 | -0.19016 | -0.10063 |
540 | 543 | Nc1c(N)ccc(c12)C(=O)CC2=O | KURXEFVQGABTRV-UHFFFAOYSA-N | -2.727 | 208.43863 | -35.79134 | 393.96157 | 5.07715 | -873.23435 | -0.22442 | -0.14479 | -873.26823 | -0.23338 | -0.14525 | 1,161.032378 | -1,119.87062 | -0.22944 | -0.1456 |
541 | 544 | O=C(O)c1cc(C(=O)O)cc(c12)C(=O)CC2=O | LQKDBNNRMMPBAE-UHFFFAOYSA-N | -1.633 | 174.10701 | -16.18155 | 342.69546 | 4.65642 | -694.75718 | -0.22209 | -0.13424 | -694.77183 | -0.23016 | -0.13335 | 746.755122 | -873.23452 | -0.22445 | -0.14482 |
542 | 545 | Fc1c(F)c(F)c(F)c(c12)C(=O)CC2=O | LWQJTICURVAVTN-UHFFFAOYSA-N | -2.892 | 193.59497 | -37.4554 | 369.39886 | 4.87557 | -717.68564 | -0.18076 | -0.09734 | -717.72427 | -0.18632 | -0.10763 | 987.316695 | -694.75694 | -0.22204 | -0.13427 |
543 | 546 | O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c12)C(=O)CC2=O | MIPALYNVIJRQIZ-UHFFFAOYSA-N | -1.086 | 174.90568 | -15.68651 | 345.92764 | 4.68295 | -694.7619 | -0.22422 | -0.13334 | -694.77546 | -0.23116 | -0.13228 | 737.780864 | -717.6857 | -0.18077 | -0.09734 |
544 | 547 | Nc1cc(N)cc(c12)C(=O)CC2=O | MZXWAUYOAHNYAY-UHFFFAOYSA-N | -2.727 | 168.15921 | -21.49576 | 331.7373 | 4.56649 | -646.78771 | -0.21472 | -0.13156 | -646.80766 | -0.21585 | -0.13154 | 759.627126 | -694.76148 | -0.22411 | -0.13337 |
545 | 548 | O=S(=O)(O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(c12)C(=O)CC2=O | NJLCQXOTWCGVEH-UHFFFAOYSA-N | -0.62 | 208.70185 | -33.79688 | 395.749 | 5.09182 | -873.23518 | -0.23117 | -0.1586 | -873.26715 | -0.23516 | -0.15332 | 1,134.06683 | -646.78769 | -0.21473 | -0.13156 |
546 | 549 | O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c12)C(=O)CC2=O | NMLQGZQLQQGMIZ-UHFFFAOYSA-N | -0.945 | 169.87836 | -23.91 | 335.33045 | 4.59598 | -646.78328 | -0.2188 | -0.12511 | -646.80615 | -0.22145 | -0.12685 | 754.16085 | -873.23546 | -0.23114 | -0.15859 |
547 | 550 | Nc1ccc(N)c(c12)C(=O)CC2=O | NPBQLLILTGXJLZ-UHFFFAOYSA-N | -2.498 | 180.01276 | -16.51587 | 350.85964 | 4.72342 | -793.90627 | -0.22513 | -0.1404 | -793.92131 | -0.23168 | -0.13738 | 860.082799 | -646.78328 | -0.21879 | -0.12511 |
548 | 551 | c1c(F)ccc(c12)C(=O)CC2=O | OTNMXNJAYRIKQO-UHFFFAOYSA-N | -2.369 | 180.46549 | -30.69224 | 353.27095 | 4.74321 | -607.06916 | -0.19684 | -0.10282 | -607.10154 | -0.1991 | -0.11404 | 740.02831 | -793.90582 | -0.2251 | -0.14043 |
549 | 552 | Nc1c(N)cc(N)c(c12)C(=O)CC2=O | OVRXPOCPCCEEKC-UHFFFAOYSA-N | -3.075 | 174.9724 | -28.70297 | 342.93686 | 4.6584 | -721.94307 | -0.21775 | -0.11993 | -721.97184 | -0.22074 | -0.12411 | 865.253291 | -607.06918 | -0.19679 | -0.1028 |
550 | 553 | O=C(O)c1ccc(C(=O)O)c(c12)C(=O)CC2=O | OVZFDCBWCWDTST-UHFFFAOYSA-N | -1.508 | 271.02889 | -30.7857 | 500.77174 | 5.95372 | -2,366.68482 | -0.26958 | -0.19028 | -2,366.71606 | -0.25511 | -0.17165 | 2,766.015853 | -721.94304 | -0.21778 | -0.11995 |
551 | 554 | Fc1c(F)c(F)cc(c12)C(=O)CC2=O | QGJQBNKFIUHHCF-UHFFFAOYSA-N | -2.693 | 178.16001 | -27.21148 | 347.79796 | 4.6983 | -607.07434 | -0.19524 | -0.10754 | -607.1024 | -0.19481 | -0.11518 | 751.258184 | -2,366.68475 | -0.26953 | -0.19024 |
552 | 555 | O=S(=O)(O)c1c(S(=O)(=O)O)ccc(c12)C(=O)CC2=O | RAGKOVLHMFXKBC-UHFFFAOYSA-N | -0.807 | 211.95389 | -35.3485 | 403.25549 | 5.15342 | -873.23822 | -0.22616 | -0.14746 | -873.27085 | -0.23329 | -0.14741 | 1,133.66408 | -607.07439 | -0.19523 | -0.10755 |
553 | 556 | O=C(O)c(c1)ccc(c12)C(=O)CC2=O | RBWIUPVTPMQHDU-UHFFFAOYSA-N | -2.31 | 186.01711 | -15.37014 | 359.48858 | 4.79424 | -893.04807 | -0.23019 | -0.14367 | -893.06145 | -0.23432 | -0.13941 | 981.453096 | -873.23849 | -0.22616 | -0.14747 |
554 | 557 | c1c(N)ccc(c12)C(=O)CC2=O | RDUSFFJQLCZEQS-UHFFFAOYSA-N | -2.448 | 253.27844 | -55.61839 | 461.70791 | 5.63313 | -1,250.00206 | -0.23262 | -0.1523 | -1,250.05453 | -0.23921 | -0.15459 | 1,971.632025 | -893.04801 | -0.23014 | -0.14369 |
555 | 558 | O=C(O)c1c(C(=O)O)c(C(=O)O)cc(c12)C(=O)CC2=O | RIPTVOABBKGMCM-UHFFFAOYSA-N | -1.495 | 179.11678 | -28.59284 | 349.68627 | 4.71379 | -607.07729 | -0.19688 | -0.10489 | -607.10656 | -0.19994 | -0.11612 | 747.25292 | -1,250.00211 | -0.23268 | -0.15221 |
556 | 559 | Oc1cccc(c12)C(=O)CC2=O | SFJUPXWSCLKGOZ-UHFFFAOYSA-N | -2.109 | 276.5287 | -33.49849 | 488.36027 | 5.85186 | -2,366.69634 | -0.29139 | -0.19865 | -2,366.73022 | -0.27014 | -0.17483 | 2,715.247452 | -607.07731 | -0.19688 | -0.10488 |
557 | 560 | O=S(=O)(O)c1cc(S(=O)(=O)O)cc(c12)C(=O)CC2=O | SUGOPJCPHRYIRN-UHFFFAOYSA-N | -0.836 | 240.66124 | -24.36364 | 440.89822 | 5.46235 | -1,743.29303 | -0.24494 | -0.16839 | -1,743.31653 | -0.24018 | -0.1568 | 1,842.053741 | -2,366.69606 | -0.29145 | -0.19868 |
558 | 561 | O=C(O)c1cccc(c12)C(=O)CC2=O | SYHZDXVELMAICH-UHFFFAOYSA-N | -2.175 | 176.98601 | -24.53325 | 344.37716 | 4.67022 | -607.07855 | -0.17588 | -0.10846 | -607.10347 | -0.17881 | -0.11551 | 757.050312 | -1,743.29308 | -0.24499 | -0.16841 |
559 | 562 | Fc1cccc(c12)C(=O)CC2=O | UFFXQKZAZJAMCH-UHFFFAOYSA-N | -2.06 | 168.5519 | -15.82479 | 335.62412 | 4.59839 | -595.61225 | -0.21904 | -0.12938 | -595.62624 | -0.22888 | -0.13027 | 635.091249 | -607.07857 | -0.17581 | -0.10848 |
560 | 563 | Nc1cccc(c12)C(=O)CC2=O | VPHAFJMMCBWBTN-UHFFFAOYSA-N | -2.193 | 185.83755 | -31.43036 | 358.26187 | 4.78417 | -662.38432 | -0.17484 | -0.10129 | -662.41718 | -0.18025 | -0.11045 | 866.752466 | -595.61222 | -0.21902 | -0.1294 |
561 | 564 | O=S(=O)(O)c1cccc(c12)C(=O)CC2=O | WHEROROGFCIDFR-UHFFFAOYSA-N | -1.283 | 209.84275 | -36.35897 | 397.60401 | 5.10704 | -873.22991 | -0.22441 | -0.13743 | -873.26376 | -0.23164 | -0.13846 | 1,152.351723 | -662.38432 | -0.17487 | -0.10127 |
562 | 565 | Oc1c(O)c(O)c(O)c(c12)C(=O)CC2=O | WQUATHSJSZLETB-UHFFFAOYSA-N | -1.391 | 180.50655 | -15.46637 | 353.43929 | 4.74459 | -793.90598 | -0.22743 | -0.13868 | -793.91938 | -0.23292 | -0.13581 | 856.464905 | -873.23033 | -0.22442 | -0.13743 |
563 | 566 | O=C(O)c1c(C(=O)O)cc(C(=O)O)c(c12)C(=O)CC2=O | WWMWTENHPBLONL-UHFFFAOYSA-N | -1.407 | 236.67184 | -27.49357 | 431.2116 | 5.38285 | -1,743.28485 | -0.26164 | -0.17693 | -1,743.31202 | -0.25005 | -0.15962 | 1,875.394748 | -793.90563 | -0.22737 | -0.13873 |
564 | 567 | Oc1cc(O)cc(c12)C(=O)CC2=O | WXHBAUSBBIECHP-UHFFFAOYSA-N | -1.839 | 187.67517 | -24.97494 | 365.40613 | 4.8428 | -684.85192 | -0.22127 | -0.14066 | -684.87458 | -0.23064 | -0.14096 | 806.211908 | -1,743.28485 | -0.26161 | -0.17698 |
565 | 568 | Fc1ccc(F)c(c12)C(=O)CC2=O | YKPRAKACYKYUPE-UHFFFAOYSA-N | -2.282 | 171.65995 | -24.25069 | 340.27841 | 4.63658 | -551.76362 | -0.20159 | -0.11094 | -551.78898 | -0.20779 | -0.11917 | 636.641063 | -684.85192 | -0.2213 | -0.1407 |
566 | 569 | O=S(=O)(O)c1ccc(S(=O)(=O)O)c(c12)C(=O)CC2=O | YOQOKKMMLDCTDK-UHFFFAOYSA-N | -0.928 | 232.15167 | -45.52883 | 429.87433 | 5.37188 | -1,061.62006 | -0.2296 | -0.15079 | -1,061.66287 | -0.23648 | -0.15186 | 1,535.009838 | -551.76348 | -0.20154 | -0.11097 |
567 | 570 | Fc1cc(F)cc(c12)C(=O)CC2=O | ZVPSVBKMZCJCFZ-UHFFFAOYSA-N | -2.45 | 164.62703 | -17.89967 | 327.26533 | 4.52979 | -571.62396 | -0.22194 | -0.12895 | -571.64027 | -0.23069 | -0.13049 | 650.150383 | -1,061.62014 | -0.22957 | -0.1508 |
568 | 571 | c1cccc(c1=2)=C(O)CC2O | LMXLKVOSMOJNAC-UHFFFAOYSA-N | -1.607 | 248.19743 | -32.97262 | 454.2845 | 5.57221 | -1,743.28867 | -0.25797 | -0.17563 | -1,743.32181 | -0.2489 | -0.1609 | 1,801.319884 | -571.62396 | -0.22193 | -0.12895 |
569 | 572 | Oc1c(O)c(O)c(O)c(c1=2)=C(O)CC2O | AJCMURRQVDQDHT-UHFFFAOYSA-N | -1.289 | 182.16836 | -24.44614 | 352.34975 | 4.73565 | -684.85187 | -0.2345 | -0.15361 | -684.87441 | -0.23956 | -0.14597 | 831.069096 | -1,743.28873 | -0.25796 | -0.17565 |
570 | 573 | O=C(O)c(c1)cc(C(=O)O)c(c1=2)=C(O)CC2O | ASTIZVBRUQFQSH-UHFFFAOYSA-N | -1.648 | 167.63828 | -16.35905 | 332.37034 | 4.57168 | -595.60762 | -0.21667 | -0.13028 | -595.62282 | -0.22778 | -0.13149 | 644.471836 | -684.85189 | -0.2345 | -0.15364 |
571 | 574 | Oc1cc(O)c(O)c(c1=2)=C(O)CC2O | BBTIWHTXXAOENJ-UHFFFAOYSA-N | -1.179 | 169.19678 | -21.16678 | 333.84728 | 4.58381 | -551.77022 | -0.20665 | -0.1159 | -551.78981 | -0.20465 | -0.12238 | 648.569394 | -595.60759 | -0.21665 | -0.13028 |
572 | 575 | O=S(=O)(O)c(c1)cc(S(=O)(=O)O)c(c1=2)=C(O)CC2O | BEJDYVBZMUBIPA-UHFFFAOYSA-N | -0.515 | 201.43717 | -22.70261 | 381.93134 | 4.97842 | -1,119.87751 | -0.24567 | -0.15766 | -1,119.89947 | -0.24262 | -0.14765 | 1,128.118748 | -551.77016 | -0.20659 | -0.1159 |
573 | 576 | c1c(F)cc(F)c(c1=2)=C(O)CC2O | BVGZLJSXABITNO-UHFFFAOYSA-N | -1.895 | 179.84303 | -35.02788 | 349.75017 | 4.71432 | -797.09564 | -0.20909 | -0.11597 | -797.13292 | -0.21183 | -0.12135 | 990.601305 | -1,119.8776 | -0.24558 | -0.15765 |
574 | 577 | c1cc(N)c(N)c(c1=2)=C(O)CC2O | CEYMDFVZUHRBNF-UHFFFAOYSA-N | -2.134 | 232.52568 | -45.71903 | 430.694 | 5.37861 | -1,061.62101 | -0.22898 | -0.15122 | -1,061.664 | -0.23591 | -0.1518 | 1,526.620983 | -797.09561 | -0.20901 | -0.11603 |
575 | 578 | c1cc(F)cc(c1=2)=C(O)CC2O | CNLQAVORIVCUBY-UHFFFAOYSA-N | -1.66 | 170.2124 | -26.1663 | 336.14633 | 4.60267 | -646.78268 | -0.2201 | -0.12387 | -646.80909 | -0.22938 | -0.12751 | 749.335248 | -1,061.62109 | -0.22897 | -0.15124 |
576 | 579 | O=C(O)c1cc(C(=O)O)c(C(=O)O)c(c1=2)=C(O)CC2O | CVCXHOARCHSLLY-UHFFFAOYSA-N | -1.501 | 173.60711 | -17.11936 | 340.45384 | 4.63802 | -694.7574 | -0.21986 | -0.13644 | -694.77358 | -0.22918 | -0.1354 | 750.604057 | -646.78267 | -0.2201 | -0.12386 |
577 | 580 | O=S(=O)(O)c(c1)c(S(=O)(=O)O)cc(c1=2)=C(O)CC2O | CXLHQKMJJKCOQK-UHFFFAOYSA-N | -0.399 | 241.05272 | -28.96017 | 440.02972 | 5.45522 | -1,743.29364 | -0.27905 | -0.18325 | -1,743.32231 | -0.26254 | -0.16336 | 1,829.984286 | -694.75691 | -0.21991 | -0.1365 |
578 | 581 | Nc1c(N)c(N)c(N)c(c1=2)=C(O)CC2O | DBEVAYQGBANRMA-UHFFFAOYSA-N | -2.531 | 174.5437 | -16.08243 | 344.1342 | 4.66823 | -694.76326 | -0.2225 | -0.13573 | -694.77768 | -0.23062 | -0.13425 | 742.023914 | -1,743.29368 | -0.27899 | -0.1832 |
579 | 582 | c1cc(O)c(O)c(c1=2)=C(O)CC2O | DCKJJRSFGUCMHS-UHFFFAOYSA-N | -1.548 | 163.79736 | -22.31065 | 326.58665 | 4.52422 | -497.59552 | -0.13587 | -0.08574 | -497.61663 | -0.14407 | -0.09221 | 568.160346 | -694.76284 | -0.22245 | -0.13578 |
580 | 583 | c1c(O)c(O)c(O)c(c1=2)=C(O)CC2O | FPBZEFLPUPIXCA-UHFFFAOYSA-N | -1.365 | 182.54458 | -37.46349 | 352.98405 | 4.74086 | -798.228 | -0.12399 | -0.07437 | -798.26228 | -0.13367 | -0.07665 | 1,017.555006 | -497.59552 | -0.13586 | -0.08574 |
581 | 584 | Nc1ccc(N)c(c1=2)=C(O)CC2O | GWYGTNSNGMEFIT-UHFFFAOYSA-N | -1.738 | 210.76417 | -38.21107 | 398.69042 | 5.11596 | -874.4127 | -0.15453 | -0.12559 | -874.44819 | -0.16083 | -0.13021 | 1,168.011301 | -798.22794 | -0.12387 | -0.06952 |
582 | 585 | Nc1cc(N)c(N)c(c1=2)=C(O)CC2O | GYODEVWSDGIABX-UHFFFAOYSA-N | -2.039 | 177.66332 | -36.95826 | 346.25628 | 4.68564 | -723.06993 | -0.12667 | -0.07502 | -723.10488 | -0.13662 | -0.08165 | 894.304244 | -874.41275 | -0.15454 | -0.12559 |
583 | 586 | O=C(O)c(c1)c(C(=O)O)c(C(=O)O)c(c1=2)=C(O)CC2O | HEQMBJRKSFNDIQ-UHFFFAOYSA-N | -1.421 | 249.03151 | -40.09769 | 456.88034 | 5.59351 | -1,744.44984 | -0.18007 | -0.14038 | -1,744.48906 | -0.17198 | -0.13161 | 1,838.770665 | -723.06987 | -0.12668 | -0.07503 |
584 | 587 | c1c(F)c(F)cc(c1=2)=C(O)CC2O | HGOPMSBDORCSLI-UHFFFAOYSA-N | -1.816 | 175.16136 | -20.43966 | 344.50477 | 4.67127 | -695.91437 | -0.14963 | -0.09724 | -695.93133 | -0.15158 | -0.09743 | 769.583191 | -1,744.4498 | -0.18017 | -0.14042 |
585 | 588 | O=S(=O)(O)c1cc(S(=O)(=O)O)c(S(=O)(=O)O)c(c1=2)=C(O)CC2O | JDDHVNBJXGQHDW-UHFFFAOYSA-N | -0.81 | 180.9725 | -35.2379 | 351.66982 | 4.73007 | -608.19143 | -0.1089 | -0.06194 | -608.2251 | -0.12226 | -0.07349 | 775.860195 | -695.91388 | -0.14966 | -0.09724 |
586 | 589 | c1c(N)c(N)c(N)c(c1=2)=C(O)CC2O | JKOXGGLESPHAJR-UHFFFAOYSA-N | -2.05 | 170.80302 | -22.98911 | 338.71617 | 4.62376 | -596.75333 | -0.14136 | -0.09114 | -596.775 | -0.14629 | -0.0947 | 659.495476 | -608.19128 | -0.10887 | -0.06187 |
587 | 590 | c1cc(O)cc(c1=2)=C(O)CC2O | KXXJQKQPAWLPNF-UHFFFAOYSA-N | -1.645 | 224.40612 | -32.77359 | 414.9849 | 5.24968 | -1,062.82059 | -0.16892 | -0.15333 | -1,062.84728 | -0.16997 | -0.15457 | 1,569.268401 | -596.75333 | -0.14135 | -0.09113 |
588 | 591 | c1ccc(O)c(c1=2)=C(O)CC2O | LBBGHTMGVIHMBY-UHFFFAOYSA-N | -1.573 | 242.41942 | -36.19843 | 457.54823 | 5.59899 | -1,744.45419 | -0.18391 | -0.13643 | -1,744.49133 | -0.17224 | -0.12503 | 1,879.265175 | -1,062.82065 | -0.16893 | -0.15337 |
589 | 592 | c1ccc(C(=O)O)c(c1=2)=C(O)CC2O | LJQVPDMARSNPPX-UHFFFAOYSA-N | -1.719 | 198.61025 | -39.45956 | 377.96546 | 4.94587 | -718.79608 | -0.11368 | -0.06179 | -718.83823 | -0.12797 | -0.07206 | 1,012.787928 | -1,744.45419 | -0.18392 | -0.13644 |
590 | 593 | O=C(O)c1ccc(C(=O)O)c(c1=2)=C(O)CC2O | LLJVLLNFLIEBIG-UHFFFAOYSA-N | -1.735 | 173.69756 | -33.03447 | 341.27088 | 4.64473 | -647.91245 | -0.12674 | -0.07677 | -647.94326 | -0.13793 | -0.08489 | 777.283438 | -718.7961 | -0.11369 | -0.06181 |
591 | 594 | O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(c1=2)=C(O)CC2O | LOKJKHPWRQCTIJ-UHFFFAOYSA-N | -1.301 | 177.99777 | -36.52135 | 347.20604 | 4.69344 | -723.07037 | -0.12936 | -0.07395 | -723.10456 | -0.13744 | -0.08048 | 889.957325 | -647.91217 | -0.12674 | -0.07677 |
592 | 595 | c1c(N)cc(N)c(c1=2)=C(O)CC2O | LQJCTUHNQYONHL-UHFFFAOYSA-N | -2.138 | 181.06936 | -37.22069 | 351.88225 | 4.73181 | -608.19404 | -0.10467 | -0.06093 | -608.22988 | -0.12217 | -0.07066 | 780.979658 | -723.06996 | -0.1292 | -0.07382 |
593 | 596 | c1ccc(N)c(c1=2)=C(O)CC2O | METNTFUFIATIMM-UHFFFAOYSA-N | -1.777 | 190.01726 | -43.92902 | 364.94992 | 4.83906 | -663.48604 | -0.09262 | -0.05181 | -663.52885 | -0.11184 | -0.06428 | 891.340599 | -608.19392 | -0.10467 | -0.06091 |
594 | 597 | c1cc(F)c(F)c(c1=2)=C(O)CC2O | MJYSGYDEBKLRJK-UHFFFAOYSA-N | -1.907 | 225.09792 | -40.26711 | 416.50605 | 5.26217 | -1,062.79389 | -0.17547 | -0.14053 | -1,062.83088 | -0.17303 | -0.13962 | 1,573.778506 | -663.48582 | -0.09261 | -0.05179 |
595 | 598 | c1cc(N)cc(c1=2)=C(O)CC2O | MVGADNDYPXPDTN-UHFFFAOYSA-N | -1.944 | 177.17463 | -23.18809 | 348.37044 | 4.70299 | -695.90373 | -0.14607 | -0.09531 | -695.92579 | -0.14819 | -0.09645 | 763.19164 | -1,062.79389 | -0.17546 | -0.14053 |
596 | 599 | c1c(N)c(N)cc(c1=2)=C(O)CC2O | OJLKVMURKUNMIF-UHFFFAOYSA-N | -1.785 | 273.69366 | -27.38491 | 482.88752 | 5.80695 | -2,367.87442 | -0.19616 | -0.16751 | -2,367.89978 | -0.18347 | -0.15582 | 2,772.898575 | -695.90341 | -0.14609 | -0.0953 |
597 | 600 | c1ccc(F)c(c1=2)=C(O)CC2O | OKNSJDVACGVWGM-UHFFFAOYSA-N | -1.635 | 189.55433 | -42.75555 | 363.22551 | 4.82491 | -663.4848 | -0.10063 | -0.04868 | -663.52709 | -0.11681 | -0.06282 | 886.835444 | -2,367.87467 | -0.19617 | -0.16749 |
598 | 601 | c1cc(C(=O)O)c(C(=O)O)c(c1=2)=C(O)CC2O | PCLQMXODYZQZSA-UHFFFAOYSA-N | -1.698 | 169.37394 | -31.57096 | 335.86728 | 4.60038 | -572.75122 | -0.13106 | -0.08296 | -572.78158 | -0.14058 | -0.0897 | 661.096403 | -663.48465 | -0.10065 | -0.04876 |
599 | 602 | Fc1cc(F)c(F)c(c1=2)=C(O)CC2O | PIELDXAWHOCZEY-UHFFFAOYSA-N | -1.852 | 167.63371 | -27.16023 | 331.77225 | 4.56678 | -572.75633 | -0.13723 | -0.08248 | -572.78235 | -0.14408 | -0.08786 | 673.122959 | -572.75118 | -0.13108 | -0.08296 |