smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000409084164 1072191337 /nfs/dbraw/zinc/19/13/37/1072191337.db2.gz BSIMZIDTDQMCCE-UHFFFAOYSA-N -1 2 651.594 5.096 40 0 KKABLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000409104723 1072353897 /nfs/dbraw/zinc/35/38/97/1072353897.db2.gz HQAVDFJDZCFWMM-UHFFFAOYSA-N -1 2 672.012 5.359 40 0 KKABLM O=C([O-])c1ccccc1C(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 ZINC000004792188 552485018 /nfs/dbraw/zinc/48/50/18/552485018.db2.gz SACPOXDCLJOPIM-UHFFFAOYSA-N -1 2 635.928 7.026 40 0 KKABLM Cc1cc(Cl)c(Cl)cc1S(=O)(=O)[N-]c1cccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2C)n1 ZINC000101454127 554776259 /nfs/dbraw/zinc/77/62/59/554776259.db2.gz GAZQOYMTSOIRKY-UHFFFAOYSA-N -1 2 555.292 5.914 40 0 KKABLM CCOC(=O)[C@@](C)([NH3+])Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1 ZINC000150342511 562843165 /nfs/dbraw/zinc/84/31/65/562843165.db2.gz LWZCMKGGFONJPB-SFHVURJKSA-N -1 2 818.953 5.426 40 0 in-man KKABLM [O-]c1c(Br)cc(C2(c3cc(Br)c(O)c(Br)c3)c3ccccc3-c3ccccc32)cc1Br ZINC000162207760 571532391 /nfs/dbraw/zinc/53/23/91/571532391.db2.gz VYTXKAABSCYYEU-UHFFFAOYSA-N -1 2 666.001 8.511 40 0 KKABLM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc(I)cc(I)c2O)C(=O)[O-])n1 ZINC000408631350 572287467 /nfs/dbraw/zinc/28/74/67/572287467.db2.gz HWNNUYJJGRCEES-RZNTYIFUSA-N -1 2 655.639 5.266 40 0 KKABLM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc(Br)cc(I)c2O)C(=O)[O-])n1 ZINC000408632227 572288563 /nfs/dbraw/zinc/28/85/63/572288563.db2.gz OXSJUBCUBTVKSU-RZNTYIFUSA-N -1 2 608.639 5.424 40 0 KKABLM O=C([O-])C(=Cc1cc(I)c(O)c(I)c1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408634780 572291820 /nfs/dbraw/zinc/29/18/20/572291820.db2.gz ULHGLNKOULHYLE-QPEQYQDCSA-N -1 2 625.613 5.258 40 0 KKABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc2ccccc2c1 ZINC000409069397 1072104932 /nfs/dbraw/zinc/10/49/32/1072104932.db2.gz CTOHQWIYWFBAJE-UHFFFAOYSA-N -1 2 711.660 5.705 40 0 KKABLM Cc1[n-]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1c(C)[nH]n(-c2nc(-c3ccccc3O)cs2)c1=O)c1ccc(O)cc1 ZINC000150360592 571463745 /nfs/dbraw/zinc/46/37/45/571463745.db2.gz COXHWHBVKXTTJI-NSOVKSMOSA-N -1 2 650.742 6.212 40 0 KKABLM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc(Cl)cc(I)c2O)C(=O)[O-])n1 ZINC000408631389 572287416 /nfs/dbraw/zinc/28/74/16/572287416.db2.gz IHPROWXPUJUQOG-RZNTYIFUSA-N -1 2 564.188 5.315 40 0 KKABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000409067189 1071998592 /nfs/dbraw/zinc/99/85/92/1071998592.db2.gz ODYBYIWJHLNLTR-UHFFFAOYSA-N -1 2 730.490 5.858 40 0 KKABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1cccc2ccccc21 ZINC000409068702 1072108241 /nfs/dbraw/zinc/10/82/41/1072108241.db2.gz UVGRLASDUNTJET-UHFFFAOYSA-N -1 2 711.660 5.705 40 0 KKABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000409101470 1072314422 /nfs/dbraw/zinc/31/44/22/1072314422.db2.gz YKLIWEDOBNOQDH-UHFFFAOYSA-N -1 2 686.039 5.749 40 0 KKABLM CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1 ZINC000001552379 551684000 /nfs/dbraw/zinc/68/40/00/551684000.db2.gz FIKYECRHLXONOX-UHFFFAOYSA-N -1 2 555.820 5.981 40 0 investigational KKABLM CCCc1[nH+]c2c(cc(-c3nc4ccccc4n3Cc3ccc(-c4ccccc4C(=O)[O-])cc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000077313292 553664530 /nfs/dbraw/zinc/66/45/30/553664530.db2.gz CEZAWGSRRZSCPG-UHFFFAOYSA-N -1 2 710.834 10.141 40 0 in-vitro KKABLM CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c([O-])c(Br)c1 ZINC000095544211 553703412 /nfs/dbraw/zinc/70/34/12/553703412.db2.gz SXKBTDJJEQQEGE-UHFFFAOYSA-N -1 2 741.461 6.515 40 0 in-vivo KKABLM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)c(O)c(Br)c2)C(=O)[O-])n[nH]1 ZINC000408633514 572290155 /nfs/dbraw/zinc/29/01/55/572290155.db2.gz ZDVAEWKHCLGFLY-NSIKDUERSA-N -1 2 561.639 5.582 40 0 KKABLM O=C([O-])/C(=C/c1cc(Br)c(O)c(Br)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634399 572291385 /nfs/dbraw/zinc/29/13/85/572291385.db2.gz QRTGJWIBJHWDJK-QPEQYQDCSA-N -1 2 532.597 5.838 40 0 KKABLM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1 ZINC000408715035 1071471899 /nfs/dbraw/zinc/47/18/99/1071471899.db2.gz YBPNNWSVVBZLIE-UHFFFAOYSA-N -1 2 603.788 5.343 40 0 KKABLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000409067139 1071998149 /nfs/dbraw/zinc/99/81/49/1071998149.db2.gz BQPCALQPYOAMBE-UHFFFAOYSA-N -1 2 716.463 5.468 40 0 KKABLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1cccc2ccccc21 ZINC000409074055 1072071181 /nfs/dbraw/zinc/07/11/81/1072071181.db2.gz XOKSVBCNHGKCLX-UHFFFAOYSA-N -1 2 697.633 5.315 40 0 KKABLM Cc1ccc(Nc2n[nH]c(NS(=O)(=O)c3cc(C(=O)Nc4ccc(Cl)cc4)c(Cl)cc3[S-])n2)cc1 ZINC000001642338 551687318 /nfs/dbraw/zinc/68/73/18/551687318.db2.gz MXBJFJXHKMYROY-UHFFFAOYSA-N -1 2 549.465 5.505 40 0 KKABLM O=S(=O)(c1ccc([N-]C(=S)Oc2ccccc2)cc1)c1ccc(NC(=S)Oc2ccccc2)cc1 ZINC000001699147 551689912 /nfs/dbraw/zinc/68/99/12/551689912.db2.gz AIIKPUUKPINPEX-UHFFFAOYSA-N -1 2 520.657 6.071 40 0 KKABLM Cc1[n-]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1c(C)[nH]n(-c2nc(-c3ccccc3O)cs2)c1=O)c1ccc(O)cc1 ZINC000008426225 553017977 /nfs/dbraw/zinc/01/79/77/553017977.db2.gz COXHWHBVKXTTJI-VSGBNLITSA-N -1 2 650.742 6.212 40 0 KKABLM O=c1c(C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c2ccc(O)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100950224 554537242 /nfs/dbraw/zinc/53/72/42/554537242.db2.gz JUSWRGOHBMWWSN-LQJZCPKCSA-N -1 2 576.656 6.610 40 0 KKABLM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc(Cl)cc(Br)c2O)C(=O)[O-])n1 ZINC000408631429 572287589 /nfs/dbraw/zinc/28/75/89/572287589.db2.gz ITVRMYGTTZMCSN-RZNTYIFUSA-N -1 2 517.188 5.473 40 0 KKABLM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc(I)c(O)c(I)c2)C(=O)[O-])n1 ZINC000408632888 572289405 /nfs/dbraw/zinc/28/94/05/572289405.db2.gz URHVWJGFXWIWNX-NSIKDUERSA-N -1 2 655.639 5.266 40 0 KKABLM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)[O-])o1 ZINC000408635240 572292286 /nfs/dbraw/zinc/29/22/86/572292286.db2.gz ZMOWUECEDCYFSP-NSIKDUERSA-N -1 2 562.623 5.847 40 0 KKABLM CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(Cl)c1O ZINC000108423420 1069721089 /nfs/dbraw/zinc/72/10/89/1069721089.db2.gz WUVVOKMRTOTXBP-UHFFFAOYSA-N -1 2 531.012 6.024 40 0 KKABLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000409087838 1072303388 /nfs/dbraw/zinc/30/33/88/1072303388.db2.gz KIHNHMHPABDYAF-UHFFFAOYSA-N -1 2 672.012 5.359 40 0 KKABLM Cc1ccc(-n2[n-]c(-c3ccccc3)c(Cc3c(=O)n(-c4ccc(C)cc4)[nH]c3-c3ccccc3)c2=O)cc1 ZINC000002779929 552188284 /nfs/dbraw/zinc/18/82/84/552188284.db2.gz LVRICQCUIHRTNE-UHFFFAOYSA-N -1 2 512.613 6.599 40 0 KKABLM O=c1c(C(c2c(=O)n(-c3ccc(Cl)c(Cl)c3)[nH]c2-c2ccccc2)c2ccccc2)c(-c2ccccc2)[n-]n1-c1ccc(Cl)c(Cl)c1 ZINC000097959921 553867076 /nfs/dbraw/zinc/86/70/76/553867076.db2.gz FQQLOBHOQIKHQH-UHFFFAOYSA-N -1 2 698.437 9.772 40 0 KKABLM O=C([O-])C[C@@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150383296 571467724 /nfs/dbraw/zinc/46/77/24/571467724.db2.gz DFKHYOVXCDTUOR-PVXQIPPMSA-N -1 2 720.891 7.706 40 0 KKABLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000409064003 1072018909 /nfs/dbraw/zinc/01/89/09/1072018909.db2.gz BDYYGMJODVFHPF-UHFFFAOYSA-N -1 2 716.463 5.468 40 0 KKABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc(I)cc1 ZINC000409075922 1072056153 /nfs/dbraw/zinc/05/61/53/1072056153.db2.gz VKPNMPBXVRZTLU-UHFFFAOYSA-N -1 2 787.496 5.156 40 0 KKABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccccc1Cl ZINC000409073204 1072078139 /nfs/dbraw/zinc/07/81/39/1072078139.db2.gz POVYMLSAOIJSRA-UHFFFAOYSA-N -1 2 696.045 5.205 40 0 KKABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000409072003 1072086286 /nfs/dbraw/zinc/08/62/86/1072086286.db2.gz UBQJCNBHGNAIHP-UHFFFAOYSA-N -1 2 696.045 5.205 40 0 KKABLM O=c1c(C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c2ccc(Cl)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100950219 554537193 /nfs/dbraw/zinc/53/71/93/554537193.db2.gz BLXDHYHPSODNRV-LQJZCPKCSA-N -1 2 595.102 7.558 40 0 KKABLM O=c1c(C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c2ccc(Cl)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100950218 554537212 /nfs/dbraw/zinc/53/72/12/554537212.db2.gz BLXDHYHPSODNRV-DNLKRGSKSA-N -1 2 595.102 7.558 40 0 KKABLM Cc1ccc(C(c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000100950216 554537311 /nfs/dbraw/zinc/53/73/11/554537311.db2.gz FAJYIJCCLDRAFF-HEVIKAOCSA-N -1 2 574.684 7.213 40 0 KKABLM O=c1c(Cc2c(=O)n(-c3cccc(Br)c3)[nH]c2-c2ccccc2)c(-c2ccccc2)[n-]n1-c1cccc(Br)c1 ZINC000150523487 571520351 /nfs/dbraw/zinc/52/03/51/571520351.db2.gz YZMZLVJRPXHLCD-UHFFFAOYSA-N -1 2 642.351 7.507 40 0 KKABLM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=NOC(=O)C[C@@H]6SC(=O)NC6=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000245229151 572206315 /nfs/dbraw/zinc/20/63/15/572206315.db2.gz OOLSLFDWEBYNOT-RUKQNTGBSA-N -1 2 626.860 7.514 40 0 KKABLM O=C([O-])C(=Cc1cc(Br)cc(I)c1O)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408634996 572292068 /nfs/dbraw/zinc/29/20/68/572292068.db2.gz WGEIUIUQOHSIOK-MLPAPPSSSA-N -1 2 578.613 5.416 40 0 KKABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc(Br)cc1 ZINC000409069321 1070481696 /nfs/dbraw/zinc/48/16/96/1070481696.db2.gz IMSSIWYNWLZFDI-UHFFFAOYSA-N -1 2 740.496 5.314 40 0 KKABLM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)cc1 ZINC000408714524 1071475214 /nfs/dbraw/zinc/47/52/14/1071475214.db2.gz ADAYVNCQRQREMV-UHFFFAOYSA-N -1 2 603.788 5.199 40 0 KKABLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc2ccccc2c1 ZINC000409094804 1072245085 /nfs/dbraw/zinc/24/50/85/1072245085.db2.gz GGDSEFJYMWTVON-UHFFFAOYSA-N -1 2 653.182 5.206 40 0 KKABLM Cc1ccc(-c2[nH][nH]c(=O)c2C(c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409369201 1072659705 /nfs/dbraw/zinc/65/97/05/1072659705.db2.gz HKPFDLVMSAGIBZ-UHFFFAOYSA-N -1 2 581.028 7.287 40 0 KKABLM Cc1ccc(-c2[nH][nH]c(=O)c2C(c2ccc(-c3cccc(C(=O)[O-])c3)o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409367892 1072667812 /nfs/dbraw/zinc/66/78/12/1072667812.db2.gz JBMNBKNNEKSIOK-UHFFFAOYSA-N -1 2 546.583 6.633 40 0 KKABLM O=S(=O)([N-]c1cc(Br)cc2cccnc21)c1cccc2c1cccc2S(=O)(=O)Nc1cc(Br)cc2cccnc21 ZINC000098001497 554052483 /nfs/dbraw/zinc/05/24/83/554052483.db2.gz DSWULMGUWICING-UHFFFAOYSA-N -1 2 698.418 7.063 40 0 KKABLM Cc1ccc(C(c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000100950215 554537268 /nfs/dbraw/zinc/53/72/68/554537268.db2.gz FAJYIJCCLDRAFF-URVSCSDFSA-N -1 2 574.684 7.213 40 0 KKABLM O=c1c(C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c2ccc(O)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100950221 554537323 /nfs/dbraw/zinc/53/73/23/554537323.db2.gz JUSWRGOHBMWWSN-DNLKRGSKSA-N -1 2 576.656 6.610 40 0 KKABLM Cc1ccc(-c2[nH][nH]c(=O)c2C(c2ccc(-c3ccccc3C(=O)[O-])o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409370756 1072651805 /nfs/dbraw/zinc/65/18/05/1072651805.db2.gz DESXUQYBSQRKSS-UHFFFAOYSA-N -1 2 546.583 6.633 40 0 KKABLM O=c1c(C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c2ccc(Cl)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100950217 554537300 /nfs/dbraw/zinc/53/73/00/554537300.db2.gz BLXDHYHPSODNRV-CZNDPXEESA-N -1 2 595.102 7.558 40 0 KKABLM O=C1[N-]N=C(c2ccccc2Cl)c2cc(Br)ccc2NC(=O)C(=O)Nc2ccc(Br)cc2C(c2ccccc2Cl)=NNC1=O ZINC000150390274 571472648 /nfs/dbraw/zinc/47/26/48/571472648.db2.gz XQKINTQQTOBLQZ-UHFFFAOYSA-N -1 2 757.226 5.846 40 0 KKABLM O=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 ZINC000150440956 571498201 /nfs/dbraw/zinc/49/82/01/571498201.db2.gz UMHFMZJMLXUIQY-YIWHVORTSA-N -1 2 651.657 8.221 40 0 KKABLM O=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 ZINC000150440953 571498212 /nfs/dbraw/zinc/49/82/12/571498212.db2.gz UMHFMZJMLXUIQY-INMWGKLOSA-N -1 2 651.657 8.221 40 0 KKABLM O=C([O-])C(=Cc1cc(Cl)cc(I)c1O)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408631740 572287953 /nfs/dbraw/zinc/28/79/53/572287953.db2.gz BKWZRLXABLPUDN-MLPAPPSSSA-N -1 2 534.162 5.307 40 0 KKABLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc2ccccc2c1 ZINC000409068991 1072105830 /nfs/dbraw/zinc/10/58/30/1072105830.db2.gz UAIDVJZUJFXDKV-UHFFFAOYSA-N -1 2 697.633 5.315 40 0 KKABLM Cc1c(C)c2c(c(C)c1O[P@](=O)([O-])O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 ZINC000031334933 553861453 /nfs/dbraw/zinc/86/14/53/553861453.db2.gz JUIUXBHZFNHITF-IEOSBIPESA-N -1 2 510.696 8.606 40 0 KKABLM Cc1c(C)c2c(c(C)c1O[P@@](=O)([O-])O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 ZINC000031334933 553861448 /nfs/dbraw/zinc/86/14/48/553861448.db2.gz JUIUXBHZFNHITF-IEOSBIPESA-N -1 2 510.696 8.606 40 0 KKABLM O=c1c(C(c2cccs2)c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100950210 554537289 /nfs/dbraw/zinc/53/72/89/554537289.db2.gz ZFWTWGGDGOPAKF-FIRIVFDPSA-N -1 2 566.686 6.966 40 0 KKABLM O=C([O-])c1ccc(OCCn2c(CCCc3[nH+]c4ccccc4n3CCOc3ccc(C(=O)[O-])cc3)nc3ccccc32)cc1 ZINC000101663425 554822048 /nfs/dbraw/zinc/82/20/48/554822048.db2.gz WFSGHZDAMUCKHL-UHFFFAOYSA-N -1 2 604.663 6.116 40 0 biogenic,in-vitro KKABLM Cc1ccc(-c2[nH][nH]c(=O)c2C(c2ccc(-c3ccc(C(=O)[O-])cc3)o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409370757 1072651887 /nfs/dbraw/zinc/65/18/87/1072651887.db2.gz DRUGVPWJHSLPJP-UHFFFAOYSA-N -1 2 546.583 6.633 40 0 KKABLM Nc1ccc2c(c1)C(=O)OC21c2cc(I)c(O)c(I)c2Oc2c(I)c(O)c(I)cc21 ZINC000150338891 571457176 /nfs/dbraw/zinc/45/71/76/571457176.db2.gz NHISBOFYUYOYNI-UHFFFAOYSA-N -1 2 850.910 5.666 40 0 in-vitro KKABLM Nc1ccc2c(c1)C(=O)OC21c2cc(I)c([O-])c(I)c2Oc2c(I)c(O)c(I)cc21 ZINC000150338891 571457177 /nfs/dbraw/zinc/45/71/77/571457177.db2.gz NHISBOFYUYOYNI-UHFFFAOYSA-N -1 2 850.910 5.666 40 0 in-vitro KKABLM CCOc1ccc2nc([N-]S(=O)(=O)c3cc(S(=O)(=O)Nc4nc5ccc(OCC)cc5s4)c(OC)cc3OC)sc2c1 ZINC000150583656 571521803 /nfs/dbraw/zinc/52/18/03/571521803.db2.gz VMVKJVUVAYYRLZ-UHFFFAOYSA-N -1 2 650.782 5.322 40 0 KKABLM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)c(O)c(Br)c3)C(=O)[O-])o2)c1 ZINC000408631066 572286987 /nfs/dbraw/zinc/28/69/87/572286987.db2.gz BUGBQORZXSCSHO-WCSRMQSCSA-N -1 2 558.204 5.202 40 0 KKABLM O=C([O-])C(=Cc1cc(Br)c(O)c(Br)c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632696 572289101 /nfs/dbraw/zinc/28/91/01/572289101.db2.gz HATQKBVKNMANLW-QPEQYQDCSA-N -1 2 531.613 5.574 40 0 KKABLM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc(Br)cc(Cl)c2O)C(=O)[O-])n1 ZINC000408633158 572289840 /nfs/dbraw/zinc/28/98/40/572289840.db2.gz WPNSBLFSUHGDLY-RZNTYIFUSA-N -1 2 517.188 5.473 40 0 KKABLM O=C([O-])C(=Cc1cc(I)cc(I)c1O)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408634084 572290940 /nfs/dbraw/zinc/29/09/40/572290940.db2.gz OTDDTAPXKGZWFJ-MLPAPPSSSA-N -1 2 625.613 5.258 40 0 KKABLM CCn1c(S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634922 572291932 /nfs/dbraw/zinc/29/19/32/572291932.db2.gz XZPXTQGVNBGDRF-DHDCSXOGSA-N -1 2 559.667 6.067 40 0 KKABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000409109071 1072402627 /nfs/dbraw/zinc/40/26/27/1072402627.db2.gz XJLNBQSGYJIEMQ-UHFFFAOYSA-N -1 2 667.209 5.596 40 0 KKABLM CCCCCCNC(=O)c1nc(-c2cccc3ccccc32)oc1Cc1ccc(O[P@@](=O)([O-])O)cc1 ZINC000014973109 1073203761 /nfs/dbraw/zinc/20/37/61/1073203761.db2.gz NUEVMWXZKGBDPT-UHFFFAOYSA-N -1 2 508.511 5.867 40 0 KKABLM CCCCCCNC(=O)c1nc(-c2cccc3ccccc32)oc1Cc1ccc(O[P@](=O)([O-])O)cc1 ZINC000014973109 1073203767 /nfs/dbraw/zinc/20/37/67/1073203767.db2.gz NUEVMWXZKGBDPT-UHFFFAOYSA-N -1 2 508.511 5.867 40 0 KKABLM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc(Br)cc(Br)c2O)C(=O)[O-])n1 ZINC000408632599 572288957 /nfs/dbraw/zinc/28/89/57/572288957.db2.gz RSGROPMRQMEGAT-RZNTYIFUSA-N -1 2 561.639 5.582 40 0 KKABLM O=C([O-])C(=Cc1cc(Br)cc(Br)c1O)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408633225 572289973 /nfs/dbraw/zinc/28/99/73/572289973.db2.gz JCVHVVPSLODRCM-MLPAPPSSSA-N -1 2 531.613 5.574 40 0 KKABLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000409104922 1072352161 /nfs/dbraw/zinc/35/21/61/1072352161.db2.gz LFZNYJBWVPTGNI-UHFFFAOYSA-N -1 2 653.182 5.206 40 0 KKABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc(Br)cc1 ZINC000409104118 1072357570 /nfs/dbraw/zinc/35/75/70/1072357570.db2.gz DTFSLFLXNLJOSW-UHFFFAOYSA-N -1 2 696.045 5.205 40 0 KKABLM O=c1c(C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c2ccc(O)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100950220 554537234 /nfs/dbraw/zinc/53/72/34/554537234.db2.gz JUSWRGOHBMWWSN-CZNDPXEESA-N -1 2 576.656 6.610 40 0 KKABLM O=c1c(C(c2cccs2)c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100950211 554537283 /nfs/dbraw/zinc/53/72/83/554537283.db2.gz ZFWTWGGDGOPAKF-JUTDQTOTSA-N -1 2 566.686 6.966 40 0 KKABLM Cc1ccc(C(c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000100950214 554537305 /nfs/dbraw/zinc/53/73/05/554537305.db2.gz FAJYIJCCLDRAFF-KKLWWLSJSA-N -1 2 574.684 7.213 40 0 KKABLM O=c1c(C(c2cccs2)c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100950212 554537316 /nfs/dbraw/zinc/53/73/16/554537316.db2.gz ZFWTWGGDGOPAKF-CONSDPRKSA-N -1 2 566.686 6.966 40 0 KKABLM O=C([O-])C[C@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150383294 571467676 /nfs/dbraw/zinc/46/76/76/571467676.db2.gz DFKHYOVXCDTUOR-IOLBBIBUSA-N -1 2 720.891 7.706 40 0 KKABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccccc1Cl ZINC000409090936 1072275961 /nfs/dbraw/zinc/27/59/61/1072275961.db2.gz RRIPRVINIJUPLB-UHFFFAOYSA-N -1 2 651.594 5.096 40 0 KKABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc2ccccc2c1 ZINC000409101595 1072313462 /nfs/dbraw/zinc/31/34/62/1072313462.db2.gz WMCMGZHEKKDVHK-UHFFFAOYSA-N -1 2 667.209 5.596 40 0 KKABLM COc1cc(C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc(Cl)c1OCC(=O)[O-] ZINC000409368948 1072661936 /nfs/dbraw/zinc/66/19/36/1072661936.db2.gz UIAQVLISADTJSI-UHFFFAOYSA-N -1 2 575.021 5.800 40 0 KKABLM O=c1cc(O)c2c(O)cc(-c3ccc(O)cc3)oc-2c1-c1cc(O)ccc1-c1cc(=O)c2c(O)cc([O-])cc2o1 ZINC000004349014 552457418 /nfs/dbraw/zinc/45/74/18/552457418.db2.gz IDXPHFRRYHNPFG-UHFFFAOYSA-N -1 2 538.464 5.134 40 0 KKABLM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=NOC(=O)C[C@@H]6SC(=O)NC6=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 ZINC000059690864 554424975 /nfs/dbraw/zinc/42/49/75/554424975.db2.gz OOLSLFDWEBYNOT-HWFFVUCMSA-N -1 2 626.860 7.514 40 0 KKABLM Cc1[n-]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1c(C)[nH]n(-c2nc(-c3ccccc3O)cs2)c1=O)c1ccc(O)cc1 ZINC000150360597 571463748 /nfs/dbraw/zinc/46/37/48/571463748.db2.gz COXHWHBVKXTTJI-ULJKERAFSA-N -1 2 650.742 6.212 40 0 KKABLM COc1ccc(-c2cc(=O)c3c(O)cc([O-])c(-c4cc(-c5cc(O)c6c(=O)cc(OC)cc-6o5)ccc4OC)c3o2)cc1 ZINC000001531697 551683994 /nfs/dbraw/zinc/68/39/94/551683994.db2.gz YCXRBCHEOFVYEN-UHFFFAOYSA-N -1 2 580.545 6.043 40 0 biogenic,in-vitro KKABLM CCOc1ccc(C(c2c(-c3ccccc3)[n-]n(-c3ccccc3)c2=O)c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)cc1 ZINC000103721392 555465042 /nfs/dbraw/zinc/46/50/42/555465042.db2.gz MPWWQLHSOXAGLK-UHFFFAOYSA-N -1 2 604.710 8.382 40 0 KKABLM O=C([O-])C[C@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150383293 571467680 /nfs/dbraw/zinc/46/76/80/571467680.db2.gz DFKHYOVXCDTUOR-ZAQUEYBZSA-N -1 2 720.891 7.706 40 0 KKABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000409074707 1070487595 /nfs/dbraw/zinc/48/75/95/1070487595.db2.gz UVUAURDEGFJKIW-UHFFFAOYSA-N -1 2 730.490 5.858 40 0 KKABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000409094513 1072246873 /nfs/dbraw/zinc/24/68/73/1072246873.db2.gz DLRSDCIHFWPVSM-UHFFFAOYSA-N -1 2 686.039 5.749 40 0 KKABLM Cc1ccc(-c2[nH][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000409369265 1072660300 /nfs/dbraw/zinc/66/03/00/1072660300.db2.gz JHTQMSJDAHWMSB-UHFFFAOYSA-N -1 2 510.550 5.138 40 0 KKABLM [O-]c1c(Br)cc(-c2oc(-c3cc(Br)c(O)c(Br)c3)c3ccccc32)cc1Br ZINC000004692422 552471965 /nfs/dbraw/zinc/47/19/65/552471965.db2.gz FYXQYPGKUZHMHS-UHFFFAOYSA-N -1 2 617.913 8.228 40 0 KKABLM O=C([O-])C[C@@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000150383297 571467685 /nfs/dbraw/zinc/46/76/85/571467685.db2.gz DFKHYOVXCDTUOR-XRSDMRJBSA-N -1 2 720.891 7.706 40 0 KKABLM O=C([O-])C(=Cc1cc(Br)c(O)c(I)c1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408635017 572292093 /nfs/dbraw/zinc/29/20/93/572292093.db2.gz WNXNIFYVXDVXID-QPEQYQDCSA-N -1 2 578.613 5.416 40 0 KKABLM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc(Br)c(O)c(I)c2)C(=O)[O-])n1 ZINC000408631220 572287164 /nfs/dbraw/zinc/28/71/64/572287164.db2.gz GIELJLAWYKJCQF-NSIKDUERSA-N -1 2 608.639 5.424 40 0 KKABLM CCn1c(S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633598 572290288 /nfs/dbraw/zinc/29/02/88/572290288.db2.gz OCHDWLRSVRAMMK-IDUWFGFVSA-N -1 2 585.274 5.431 40 0 KKABLM