smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccc(Oc2ccc(NC(=O)Cc3ccccc3C(=O)[O-])cc2)cc1 ZINC000072401385 205343404 /nfs/dbraw/zinc/34/34/04/205343404.db2.gz KXVPTKSLODAFBN-UHFFFAOYSA-N -2 0 391.379 4.057 50 0 GIAARL O=C([O-])c1ccc(Oc2cccc(NC(=O)c3ccccc3)c2)cc1C(=O)[O-] ZINC000022206000 818783298 /nfs/dbraw/zinc/78/32/98/818783298.db2.gz NKLJNNWMINFZAK-UHFFFAOYSA-N -2 0 377.352 4.128 50 0 GIAARL O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)([O-])[O-] ZINC000002168663 570276919 /nfs/dbraw/zinc/27/69/19/570276919.db2.gz RQAQWBFHPMSXKR-UHFFFAOYSA-N -2 0 377.720 4.217 50 0 in-vivo GIAARL Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cc(C(F)(F)F)c2)c(Cl)c1 ZINC000057769631 823330013 /nfs/dbraw/zinc/33/00/13/823330013.db2.gz IYHZLMICEBLRJS-UHFFFAOYSA-N -2 0 393.770 4.166 50 0 GIAARL CCN1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(C(=O)[O-])cc2)C1 ZINC000006429631 204178847 /nfs/dbraw/zinc/17/88/47/204178847.db2.gz UGRHYWJVPKNNCS-LFIBNONCSA-N -2 0 388.423 4.007 50 0 GIAARL O=C([O-])c1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])cc1 ZINC000001957741 570641271 /nfs/dbraw/zinc/64/12/71/570641271.db2.gz AHGBZIHXVDHQIL-REZTVBANSA-N -2 0 399.038 4.366 50 0 GIAARL Cc1c(NC(=O)c2ccccc2-c2ccccc2C(=O)[O-])cccc1C(=O)[O-] ZINC000004825012 204079669 /nfs/dbraw/zinc/07/96/69/204079669.db2.gz ABTBXBJBQLRKHV-UHFFFAOYSA-N -2 0 375.380 4.311 50 0 GIAARL CCCCCOc1cc(C)c(C)cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000011613998 570235319 /nfs/dbraw/zinc/23/53/19/570235319.db2.gz HZLDLMNDTDSAPQ-UHFFFAOYSA-N -2 0 391.489 4.371 50 0 GIAARL O=C([O-])c1ccc(C(c2ccc(C(=O)[O-])cc2)(C(F)(F)F)C(F)(F)F)cc1 ZINC000004293544 204036972 /nfs/dbraw/zinc/03/69/72/204036972.db2.gz PHQYMDAUTAXXFZ-UHFFFAOYSA-N -2 0 392.251 4.494 50 0 GIAARL O=C([O-])c1sccc1Oc1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000003997511 204023246 /nfs/dbraw/zinc/02/32/46/204023246.db2.gz FWBZQXRKTJYPRH-UHFFFAOYSA-N -2 0 375.427 4.039 50 0 GIAARL Cc1cc2sc([N-]S(=O)(=O)c3cc(C(=O)[O-])ccc3Cl)nc2c(C)c1 ZINC000006588859 204186303 /nfs/dbraw/zinc/18/63/03/204186303.db2.gz AAAVOBBVQMOJDS-UHFFFAOYSA-N -2 0 396.877 4.066 50 0 GIAARL O=C([O-])c1ccc(Oc2ccc(Oc3ccc(C(=O)[O-])c(C(=O)[O-])c3)cc2)cc1 ZINC000000754185 570222114 /nfs/dbraw/zinc/22/21/14/570222114.db2.gz BKABAACFURSTME-UHFFFAOYSA-N -3 0 394.335 4.366 50 0 GIAARL O=C([O-])c1ccc(N(c2ccc(C(=O)[O-])cc2)c2ccc(C(=O)[O-])cc2)cc1 ZINC000095080304 571049713 /nfs/dbraw/zinc/04/97/13/571049713.db2.gz VEBUOOBGPZWCFE-UHFFFAOYSA-N -3 0 377.352 4.251 50 0 GIAARL Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)sc1C(=O)[O-] ZINC000058354936 206099478 /nfs/dbraw/zinc/09/94/78/206099478.db2.gz AKTPJENWGRGXBG-UHFFFAOYSA-N -2 0 399.799 4.228 50 0 GIAARL O=C([O-])c1ccc([N-]S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)cc1 ZINC000065543252 206106039 /nfs/dbraw/zinc/10/60/39/206106039.db2.gz SJBHRZQISUTKMK-UHFFFAOYSA-N -2 0 380.636 4.146 50 0 GIAARL O=C([O-])c1ccc(Oc2ccc(NC(=O)c3cccs3)cc2)cc1C(=O)[O-] ZINC000000828805 206325475 /nfs/dbraw/zinc/32/54/75/206325475.db2.gz VKKPSTNNWLZUQM-UHFFFAOYSA-N -2 0 383.381 4.189 50 0 GIAARL Cc1ccc(C(=O)Nc2cccc(Oc3ccc(C(=O)[O-])c(C(=O)[O-])c3)c2)cc1 ZINC000004649249 206536576 /nfs/dbraw/zinc/53/65/76/206536576.db2.gz PRUIFYGAZZYJEU-UHFFFAOYSA-N -2 0 391.379 4.436 50 0 GIAARL Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)c(Cl)c(C(=O)[O-])c2)c(Cl)c1 ZINC000079001729 208069461 /nfs/dbraw/zinc/06/94/61/208069461.db2.gz RUUKXPPFQPRSSP-UHFFFAOYSA-N -2 0 394.663 4.454 50 0 GIAARL CCOc1ccccc1-c1noc(-c2c([O-])[n-]c3c(Cl)cccc3c2=O)n1 ZINC000096398066 208315220 /nfs/dbraw/zinc/31/52/20/208315220.db2.gz TXMROKWHQPJTBF-UHFFFAOYSA-N -2 0 383.791 4.003 50 0 GIAARL Cc1cc(C)c([N-]S(=O)(=O)c2cc(Cl)sc2Cl)c(C(=O)[O-])c1 ZINC000060360618 209000730 /nfs/dbraw/zinc/00/07/30/209000730.db2.gz IHUIEIGYOOKTDH-UHFFFAOYSA-N -2 0 380.274 4.171 50 0 GIAARL CCCC(c1c([O-])c2ccccc2oc1=O)c1c([O-])c2ccccc2oc1=O ZINC000005819733 570789161 /nfs/dbraw/zinc/78/91/61/570789161.db2.gz WDMKQGDXHVGITQ-UHFFFAOYSA-N -2 0 378.380 4.243 50 0 GIAARL C[C@H](Cc1ccc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)cc1)C(=O)[O-] ZINC000170594919 570852731 /nfs/dbraw/zinc/85/27/31/570852731.db2.gz UMBYMYXWDKNWNM-MRVPVSSYSA-N -2 0 394.301 4.119 50 0 GIAARL O=C([O-])c1cn(-c2ccc(F)cc2)c2c1NC(=O)C[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000040267727 821156055 /nfs/dbraw/zinc/15/60/55/821156055.db2.gz MFPMLHLUEGMEGC-OAHLLOKOSA-N -2 0 394.358 4.136 50 0 GIAARL O=C([O-])c1ccc(-c2ccc(Cl)cc2[N-]S(=O)(=O)c2ccc(F)cc2)o1 ZINC000226353608 231037069 /nfs/dbraw/zinc/03/70/69/231037069.db2.gz YVAHFXQNGLORIR-UHFFFAOYSA-N -2 0 395.795 4.238 50 0 GIAARL O=C([O-])c1ccc(Oc2ccc(NC(=O)c3ccccc3)cc2)cc1C(=O)[O-] ZINC000003202582 206460994 /nfs/dbraw/zinc/46/09/94/206460994.db2.gz HHQYWEAZMXDORI-UHFFFAOYSA-N -2 0 377.352 4.128 50 0 GIAARL O=C([O-])c1sccc1Oc1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000008857290 206766766 /nfs/dbraw/zinc/76/67/66/206766766.db2.gz JIFASMPLQXMIHO-UHFFFAOYSA-N -2 0 381.456 4.101 50 0 GIAARL O=C([O-])c1cc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)ccc1Cl ZINC000037642016 207169859 /nfs/dbraw/zinc/16/98/59/207169859.db2.gz OYHFPHWJPVZALY-UHFFFAOYSA-N -2 0 386.665 4.207 50 0 GIAARL O=C([O-])/C(=C/c1cccc2c1NCCC2)C[P@@](=O)([O-])CCc1ccccc1 ZINC000020731831 207211438 /nfs/dbraw/zinc/21/14/38/207211438.db2.gz JVVJCJWNJFRCGS-XMHGGMMESA-N -2 0 385.400 4.026 50 0 GIAARL Cc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl ZINC000023844747 570397219 /nfs/dbraw/zinc/39/72/19/570397219.db2.gz RVDRKMWBDWIERA-UHFFFAOYSA-N -2 0 393.770 4.166 50 0 GIAARL CCCCOc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1 ZINC000011565901 570229704 /nfs/dbraw/zinc/22/97/04/570229704.db2.gz LUJFRNSEZXWFDP-UHFFFAOYSA-N -2 0 391.489 4.488 50 0 GIAARL O=C([O-])c1ccc(C(=O)[O-])c(OCc2ccccc2)c1OCc1ccccc1 ZINC000034144305 570584273 /nfs/dbraw/zinc/58/42/73/570584273.db2.gz MNGZHXUINUBLGV-UHFFFAOYSA-N -2 0 378.380 4.241 50 0 GIAARL O=C([O-])c1ccc(Oc2cccc(NC(=O)c3cccs3)c2)cc1C(=O)[O-] ZINC000004713487 570858382 /nfs/dbraw/zinc/85/83/82/570858382.db2.gz OOYCJOIZKHUQBH-UHFFFAOYSA-N -2 0 383.381 4.189 50 0 GIAARL O=C([O-])c1cc([N-]S(=O)(=O)c2cccc(Cl)c2Cl)ccc1Cl ZINC000047318109 570953430 /nfs/dbraw/zinc/95/34/30/570953430.db2.gz UAQCTOOWFOSAAM-UHFFFAOYSA-N -2 0 380.636 4.146 50 0 GIAARL O=C([O-])c1cccc([N-]S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1 ZINC000001196473 206367190 /nfs/dbraw/zinc/36/71/90/206367190.db2.gz GWDDUXRRAAJWKQ-UHFFFAOYSA-N -2 0 380.636 4.146 50 0 GIAARL CCc1ccc(-c2[nH]nc3nc(-c4ccc(C(=O)[O-])cc4)cc(C(=O)[O-])c32)cc1 ZINC000020492357 207198669 /nfs/dbraw/zinc/19/86/69/207198669.db2.gz AJRMTRZJIPBKHX-UHFFFAOYSA-N -2 0 387.395 4.251 50 0 GIAARL Cn1cc(/C=C(\C(=O)[O-])C(C(=O)[O-])=C2C3CC4CC(C3)CC2C4)c2ccccc21 ZINC000002957910 570539035 /nfs/dbraw/zinc/53/90/35/570539035.db2.gz PVIITLZQJULKNY-AXLQFZPTSA-N -2 0 391.467 4.484 50 0 GIAARL O=C([O-])c1ccc(-n2c(-c3ccc(Br)cc3)n[n-]c2=S)cc1 ZINC000004183285 817509420 /nfs/dbraw/zinc/50/94/20/817509420.db2.gz UYQAITQKGOMXCK-UHFFFAOYSA-N -2 0 376.235 4.058 50 0 GIAARL O=C([O-])c1cccc([N-]S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)c1 ZINC000095350088 209005491 /nfs/dbraw/zinc/00/54/91/209005491.db2.gz ZBWNSPJUVXJTPV-UHFFFAOYSA-N -2 0 380.636 4.146 50 0 GIAARL Cc1onc(-c2ccccc2)c1-c1n[n-]c(=S)n1-c1ccc(C(=O)[O-])cc1 ZINC000005796744 570691657 /nfs/dbraw/zinc/69/16/57/570691657.db2.gz BIZCFOREGSBZCN-UHFFFAOYSA-N -2 0 378.413 4.259 50 0 GIAARL CCCCN(C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccccc1Cl ZINC000033253853 570861790 /nfs/dbraw/zinc/86/17/90/570861790.db2.gz UENVNSUTCBZIGU-UHFFFAOYSA-N -2 0 396.896 4.075 50 0 GIAARL O=C([O-])c1c[nH]c2cc([N-]S(=O)(=O)c3cc(Cl)sc3Cl)ccc12 ZINC000170622069 570879745 /nfs/dbraw/zinc/87/97/45/570879745.db2.gz RSVYZGVDKPTUGP-UHFFFAOYSA-N -2 0 391.257 4.035 50 0 GIAARL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@H](CC(=O)c1ccc(C(C)C)cc1)C(=O)[O-] ZINC000005191981 570431227 /nfs/dbraw/zinc/43/12/27/570431227.db2.gz BYVMCUXQCMJSRL-PZJWPPBQSA-N -2 0 392.455 4.123 50 0 GIAARL CC(C)c1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1Br ZINC000012605715 570888734 /nfs/dbraw/zinc/88/87/34/570888734.db2.gz PUFSAPVZLKGSOP-UHFFFAOYSA-N -2 0 398.278 4.072 50 0 GIAARL O=C([O-])c1cc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)ccc1Cl ZINC000047318084 570953622 /nfs/dbraw/zinc/95/36/22/570953622.db2.gz CKJLAHZEGLFOJI-UHFFFAOYSA-N -2 0 380.636 4.146 50 0 GIAARL O=C([O-])c1cc([N-]S(=O)(=O)c2cccs2)ccc1N1CCCCCCC1 ZINC000058013925 823354649 /nfs/dbraw/zinc/35/46/49/823354649.db2.gz TZEJOFADRDQLFY-UHFFFAOYSA-N -2 0 394.518 4.018 50 0 GIAARL CCCCCOc1ccc(C)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1 ZINC000041092038 821168965 /nfs/dbraw/zinc/16/89/65/821168965.db2.gz LIONEQNCTGWWLC-UHFFFAOYSA-N -2 0 377.462 4.063 50 0 GIAARL O=C([O-])c1cc(NC(=O)COc2ccc(C3CCCCC3)cc2)cc(C(=O)[O-])c1 ZINC000004695710 209512498 /nfs/dbraw/zinc/51/24/98/209512498.db2.gz GZXCRODHNLEFPM-UHFFFAOYSA-N -2 0 397.427 4.148 50 0 GIAARL CCCCOc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000011565900 570229785 /nfs/dbraw/zinc/22/97/85/570229785.db2.gz JNJOQMHBHJXMKC-UHFFFAOYSA-N -2 0 391.489 4.488 50 0 GIAARL CCCCOc1cc(C)c(Cl)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1 ZINC000011614003 570235180 /nfs/dbraw/zinc/23/51/80/570235180.db2.gz LFIGNBIEPIQWPV-UHFFFAOYSA-N -2 0 397.880 4.326 50 0 GIAARL CC(C)c1cc2c(cc1S(=O)(=O)[O-])[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC2 ZINC000003779720 570350593 /nfs/dbraw/zinc/35/05/93/570350593.db2.gz IWCWQNVIUXZOMJ-MISYRCLQSA-N -2 0 380.506 4.152 50 0 world GIAARL CCCCOc1cc(C)c(Cl)cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000011613997 570537179 /nfs/dbraw/zinc/53/71/79/570537179.db2.gz CLOQBBFGRQWCSL-UHFFFAOYSA-N -2 0 397.880 4.326 50 0 GIAARL CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000008714937 570537492 /nfs/dbraw/zinc/53/74/92/570537492.db2.gz NNIAOAVPCPYEBZ-UHFFFAOYSA-N -2 0 377.462 4.016 50 0 GIAARL C[C@@H](Cc1ccc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)cc1)C(=O)[O-] ZINC000170594918 570852606 /nfs/dbraw/zinc/85/26/06/570852606.db2.gz UMBYMYXWDKNWNM-QMMMGPOBSA-N -2 0 394.301 4.119 50 0 GIAARL O=C([O-])c1cn(-c2cccc(F)c2)c2c1NC(=O)C[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000044920299 570983685 /nfs/dbraw/zinc/98/36/85/570983685.db2.gz OXXDBBKZTABBJK-HNNXBMFYSA-N -2 0 394.358 4.136 50 0 GIAARL O=C([O-])c1ccc([N-]S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1 ZINC000005059533 570427282 /nfs/dbraw/zinc/42/72/82/570427282.db2.gz FWKGDOBWAMRATO-UHFFFAOYSA-N -2 0 380.636 4.146 50 0 GIAARL COc1cc2c(cc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1)oc1ccccc12 ZINC000002701207 209377954 /nfs/dbraw/zinc/37/79/54/209377954.db2.gz IEEUZIRGRWFUFQ-UHFFFAOYSA-N -2 0 397.408 4.094 50 0 GIAARL O=C([O-])CC/C(=C\c1ccc(OCC(=O)[O-])cc1)c1nc2ccccc2s1 ZINC000005937436 209189788 /nfs/dbraw/zinc/18/97/88/209189788.db2.gz ROHWWSBJDVKFEZ-SDNWHVSQSA-N -2 0 383.425 4.165 50 0 GIAARL CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000032601606 570685156 /nfs/dbraw/zinc/68/51/56/570685156.db2.gz JTGODPHQDSYQAP-UHFFFAOYSA-N -2 0 377.462 4.016 50 0 GIAARL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)c3cccnc23)ccc1Cl ZINC000012740926 570985185 /nfs/dbraw/zinc/98/51/85/570985185.db2.gz HZIDTSAQEJHOJL-UHFFFAOYSA-N -2 0 397.239 4.041 50 0 GIAARL O=C([O-])c1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c(C(=O)[O-])c1 ZINC000011565765 570576551 /nfs/dbraw/zinc/57/65/51/570576551.db2.gz LIAQZEJOTULZLL-UHFFFAOYSA-N -2 0 377.352 4.128 50 0 GIAARL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c(Cl)cc1Cl ZINC000002727047 570721113 /nfs/dbraw/zinc/72/11/13/570721113.db2.gz MNOGCFRXSLAXFQ-UHFFFAOYSA-N -2 0 380.636 4.146 50 0 GIAARL O=C([O-])c1sccc1S(=O)(=O)[N-]c1nc2c(ccc3ccccc23)s1 ZINC000012521420 570828347 /nfs/dbraw/zinc/82/83/47/570828347.db2.gz PWLMVSQOXMSLDH-UHFFFAOYSA-N -2 0 390.467 4.010 50 0 GIAARL O=C([O-])c1ccc(Nc2c(C(=O)[O-])cnc3c2cccc3C(F)(F)F)cc1 ZINC000004226190 817511035 /nfs/dbraw/zinc/51/10/35/817511035.db2.gz FBPKMCKKCZNNQE-UHFFFAOYSA-N -2 0 376.290 4.394 50 0 GIAARL O=C([O-])c1sc2c(c1-c1ccccc1)NC(=O)C[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000015107434 210152261 /nfs/dbraw/zinc/15/22/61/210152261.db2.gz IGKFMXSOHHPWOA-AWEZNQCLSA-N -2 0 393.420 4.286 50 0 GIAARL CCOc1ccccc1-c1noc(-c2c([O-])[n-]c3ccc(Cl)cc3c2=O)n1 ZINC000096398055 211339559 /nfs/dbraw/zinc/33/95/59/211339559.db2.gz ADXBNMHMYPLMCT-UHFFFAOYSA-N -2 0 383.791 4.003 50 0 GIAARL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@H](CC(=O)c1ccc(C(C)C)cc1)C(=O)[O-] ZINC000019850625 210302306 /nfs/dbraw/zinc/30/23/06/210302306.db2.gz BYVMCUXQCMJSRL-FPOVZHCZSA-N -2 0 392.455 4.123 50 0 GIAARL CCCCCOc1cc(C)c(C)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000011613989 570235137 /nfs/dbraw/zinc/23/51/37/570235137.db2.gz VABDALXRSVFMDI-UHFFFAOYSA-N -2 0 391.489 4.371 50 0 GIAARL O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)c1 ZINC000013340471 570838367 /nfs/dbraw/zinc/83/83/67/570838367.db2.gz RYYKSLYOGIDCRK-UHFFFAOYSA-N -2 0 380.636 4.146 50 0 GIAARL O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)c(Cl)cc1Cl ZINC000020255017 210324958 /nfs/dbraw/zinc/32/49/58/210324958.db2.gz OTSLSIROCRGQKW-UHFFFAOYSA-N -2 0 380.636 4.146 50 0 GIAARL O=C([O-])c1ccc(Oc2ccc(NC(=O)C3CCCCC3)cc2)cc1C(=O)[O-] ZINC000004695753 570394214 /nfs/dbraw/zinc/39/42/14/570394214.db2.gz YHVGYTUAMDXNPU-UHFFFAOYSA-N -2 0 383.400 4.394 50 0 GIAARL Cc1ccc2[n-]c([O-])c(-c3nc(-c4ccccc4Br)no3)c(=O)c2c1 ZINC000096398071 211341823 /nfs/dbraw/zinc/34/18/23/211341823.db2.gz ZOECWXLEPWTYMC-UHFFFAOYSA-N -2 0 398.216 4.022 50 0 GIAARL Cc1cc(S(=O)(=O)[N-]c2ccccc2-c2cccs2)sc1C(=O)[O-] ZINC000058370856 570648878 /nfs/dbraw/zinc/64/88/78/570648878.db2.gz RWFDMMADVUXDFN-UHFFFAOYSA-N -2 0 379.484 4.284 50 0 GIAARL O=C([O-])c1ccc(Oc2ccccc2)c([N-]S(=O)(=O)c2ccccc2F)c1 ZINC000058308548 570725862 /nfs/dbraw/zinc/72/58/62/570725862.db2.gz BCIDEFWGKKBVJS-UHFFFAOYSA-N -2 0 387.388 4.117 50 0 GIAARL CCCCCOc1ccc(C)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000041092039 821168946 /nfs/dbraw/zinc/16/89/46/821168946.db2.gz JTFOWJAUZNNTME-UHFFFAOYSA-N -2 0 377.462 4.063 50 0 GIAARL O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc32)c1O ZINC000000538152 209250706 /nfs/dbraw/zinc/25/07/06/209250706.db2.gz WLJNZVDCPSBLRP-UHFFFAOYSA-N -2 0 388.375 4.391 50 0 aggregator,biogenic,world GIAARL O=C([O-])c1cn(-c2ccc(F)cc2)c2c1NC(=O)C[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000040267726 210782875 /nfs/dbraw/zinc/78/28/75/210782875.db2.gz MFPMLHLUEGMEGC-HNNXBMFYSA-N -2 0 394.358 4.136 50 0 GIAARL O=C([O-])c1ccc(Oc2cccc(NC(=O)c3ccc(F)cc3)c2)cc1C(=O)[O-] ZINC000004649250 570801915 /nfs/dbraw/zinc/80/19/15/570801915.db2.gz UAFFDOOSAJDVIC-UHFFFAOYSA-N -2 0 395.342 4.267 50 0 GIAARL CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000011565894 221117217 /nfs/dbraw/zinc/11/72/17/221117217.db2.gz XMUYVTZKUUCIMG-UHFFFAOYSA-N -2 0 391.489 4.406 50 0 GIAARL O=C([O-])/C=C/c1ccc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)cc1 ZINC000013346099 221265914 /nfs/dbraw/zinc/26/59/14/221265914.db2.gz UXZMHXAFBFWOFY-NTCAYCPXSA-N -2 0 395.436 4.378 50 0 GIAARL Cc1oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2c1C(=O)[O-] ZINC000002497208 570288454 /nfs/dbraw/zinc/28/84/54/570288454.db2.gz RUUPAZQSHYDTPJ-UHFFFAOYSA-N -2 0 381.409 4.393 50 0 GIAARL O=C([O-])c1ccccc1Nc1cc(Cl)nc(Nc2ccccc2C(=O)[O-])n1 ZINC000003165408 570595773 /nfs/dbraw/zinc/59/57/73/570595773.db2.gz WYLLJNGHMPPCRO-UHFFFAOYSA-N -2 0 384.779 4.014 50 0 GIAARL O=C([O-])c1ccc(C(=O)Nc2ccccc2Oc2ccccc2)c(C(=O)[O-])c1 ZINC000004426511 570910597 /nfs/dbraw/zinc/91/05/97/570910597.db2.gz RDSWHBPKNNIZOG-UHFFFAOYSA-N -2 0 377.352 4.128 50 0 GIAARL O=C([O-])c1cn(-c2cccc(F)c2)c2c1NC(=O)C[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000044920302 570983556 /nfs/dbraw/zinc/98/35/56/570983556.db2.gz OXXDBBKZTABBJK-OAHLLOKOSA-N -2 0 394.358 4.136 50 0 GIAARL O=C([O-])c1sc2c(c1-c1ccccc1)NC(=O)C[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000015107437 221332484 /nfs/dbraw/zinc/33/24/84/221332484.db2.gz IGKFMXSOHHPWOA-CQSZACIVSA-N -2 0 393.420 4.286 50 0 GIAARL Cc1cc(C)c2c([O-])c(Cc3c([O-])c4c(C)cc(C)cc4oc3=O)c(=O)oc2c1 ZINC000005577845 570659935 /nfs/dbraw/zinc/65/99/35/570659935.db2.gz CIOLCTYKWJWCBZ-UHFFFAOYSA-N -2 0 392.407 4.135 50 0 GIAARL O=C(NN=c1nc(-c2ccc(Cl)cc2)c2ccccc2[nH]1)c1cccnc1 ZINC000170614204 570674774 /nfs/dbraw/zinc/67/47/74/570674774.db2.gz CKGSOIBSMPMDHE-UHFFFAOYSA-N -2 0 375.819 4.102 50 0 GIAARL O=C([O-])CC/C(=C/c1ccc(OCC(=O)[O-])cc1)c1nc2ccccc2s1 ZINC000089874952 570917858 /nfs/dbraw/zinc/91/78/58/570917858.db2.gz ROHWWSBJDVKFEZ-KAMYIIQDSA-N -2 0 383.425 4.165 50 0 GIAARL CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000011565892 221117062 /nfs/dbraw/zinc/11/70/62/221117062.db2.gz KTEFMXPWSLVPKW-UHFFFAOYSA-N -2 0 391.489 4.406 50 0 GIAARL O=C([O-])c1cc(-n2c(-c3ccc4ccccc4n3)n[n-]c2=S)ccc1Cl ZINC000005906536 570461679 /nfs/dbraw/zinc/46/16/79/570461679.db2.gz ZDZHOSSQYHMSGJ-UHFFFAOYSA-N -2 0 382.832 4.497 50 0 GIAARL CCCCCOc1cc(C)ccc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000012552667 570856281 /nfs/dbraw/zinc/85/62/81/570856281.db2.gz QEVUCETYDJHFKM-UHFFFAOYSA-N -2 0 377.462 4.063 50 0 GIAARL CCCCOc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000011565902 221117235 /nfs/dbraw/zinc/11/72/35/221117235.db2.gz YKLAFKPWNRWCJO-UHFFFAOYSA-N -2 0 391.489 4.488 50 0 GIAARL O=C([O-])c1csc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)c1 ZINC000084558638 222316070 /nfs/dbraw/zinc/31/60/70/222316070.db2.gz FSEMVSABNZXQPT-UHFFFAOYSA-N -2 0 375.427 4.039 50 0 GIAARL O=C([O-])c1c(O)cc2ccccc2c1Cc1c2ccccc2cc(O)c1C(=O)[O-] ZINC000002568043 560188063 /nfs/dbraw/zinc/18/80/63/560188063.db2.gz SMMANLSONJQFJC-UHFFFAOYSA-N -2 0 388.375 4.391 50 0 in-vitro GIAARL O=C([O-])c1ccc(Oc2ccccc2NC(=O)c2ccccc2)cc1C(=O)[O-] ZINC000003202584 570332487 /nfs/dbraw/zinc/33/24/87/570332487.db2.gz DGBUIVDAWBSYNN-UHFFFAOYSA-N -2 0 377.352 4.128 50 0 GIAARL O=C(NP(=O)([O-])[O-])c1c2ccccc2n(-c2ccccc2)c1-c1ccccc1 ZINC000012618592 570891359 /nfs/dbraw/zinc/89/13/59/570891359.db2.gz HDGZGWXYURHLJW-UHFFFAOYSA-N -2 0 392.351 4.120 50 0 GIAARL CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1 ZINC000011565893 221116858 /nfs/dbraw/zinc/11/68/58/221116858.db2.gz JOVMSUDVUSVEPA-UHFFFAOYSA-N -2 0 391.489 4.406 50 0 GIAARL CCCCOc1cc(C)c(Cl)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000011613985 221118817 /nfs/dbraw/zinc/11/88/17/221118817.db2.gz NFNGTYBUSRLUGL-UHFFFAOYSA-N -2 0 397.880 4.326 50 0 GIAARL O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)c1 ZINC000013340181 221266029 /nfs/dbraw/zinc/26/60/29/221266029.db2.gz ZOHLYNKOLGWSSX-UHFFFAOYSA-N -2 0 380.636 4.146 50 0 GIAARL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@H](CC(=O)c1ccc(C(C)C)cc1)C(=O)[O-] ZINC000019850628 570225684 /nfs/dbraw/zinc/22/56/84/570225684.db2.gz BYVMCUXQCMJSRL-CTNGQTDRSA-N -2 0 392.455 4.123 50 0 GIAARL O=C([O-])c1ccc(Oc2ccc(NC(=O)Cc3ccccc3)cc2)cc1C(=O)[O-] ZINC000005092960 570428964 /nfs/dbraw/zinc/42/89/64/570428964.db2.gz KXAPKLPXZAPLPP-UHFFFAOYSA-N -2 0 391.379 4.057 50 0 GIAARL O=[P@]([O-])(CCC[P@](=O)([O-])CCc1ccccc1)CCc1ccccc1 ZINC000002310383 817383847 /nfs/dbraw/zinc/38/38/47/817383847.db2.gz SNMHAILQMXTBHE-UHFFFAOYSA-N -2 0 380.361 4.403 50 0 GIAARL Cc1cccc(Oc2ccccc2[N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)c1 ZINC000013300808 221264861 /nfs/dbraw/zinc/26/48/61/221264861.db2.gz YVFZQDPKUKYBFD-UHFFFAOYSA-N -2 0 389.454 4.348 50 0 GIAARL Cc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1c(Cl)cccc1C(F)(F)F ZINC000078869020 222298550 /nfs/dbraw/zinc/29/85/50/222298550.db2.gz BYJDWWQSCKRJTB-UHFFFAOYSA-N -2 0 393.770 4.166 50 0 GIAARL C/C(=C/c1ccc(C(=O)[O-])cc1)C(=O)c1ccc(OCCCCC(=O)[O-])cc1 ZINC000096189953 570606001 /nfs/dbraw/zinc/60/60/01/570606001.db2.gz LMXLINGYDQZGLO-PFONDFGASA-N -2 0 382.412 4.305 50 0 GIAARL O=C([O-])c1ccc2[nH]c(-c3cccc(-c4nc5cc(C(=O)[O-])ccc5[nH]4)c3)nc2c1 ZINC000000984684 212201446 /nfs/dbraw/zinc/20/14/46/212201446.db2.gz TYWUMOFNWPUZTE-UHFFFAOYSA-N -2 0 398.378 4.170 50 0 GIAARL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(Cl)c3cccnc23)c1C ZINC000048254123 570227303 /nfs/dbraw/zinc/22/73/03/570227303.db2.gz QQCURAJAFADQAD-UHFFFAOYSA-N -2 0 390.848 4.004 50 0 GIAARL CCN1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(C(=O)[O-])cc2)C1 ZINC000097993214 570775300 /nfs/dbraw/zinc/77/53/00/570775300.db2.gz UGRHYWJVPKNNCS-WJDWOHSUSA-N -2 0 388.423 4.007 50 0 GIAARL