smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c1 ZINC000006155123 525002789 /nfs/dbraw/zinc/00/27/89/525002789.db2.gz WYPWYZYPZDGLGE-KRWDZBQOSA-N -2 3 477.432 3.807 50 10 JHCAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1 ZINC000008871929 554767905 /nfs/dbraw/zinc/76/79/05/554767905.db2.gz UEKRIDQPWNLRDS-GOSISDBHSA-N -2 3 489.468 3.758 50 10 JHCAHL COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(Cl)c1[O-] ZINC000013801468 555621824 /nfs/dbraw/zinc/62/18/24/555621824.db2.gz MPQAXTDVXZRLCA-LFYBBSHMSA-N -2 3 451.660 3.688 50 10 JHCAHL O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@H](c1ccccc1[N+](=O)[O-])CC(=O)O2 ZINC000096221263 569738801 /nfs/dbraw/zinc/73/88/01/569738801.db2.gz DTJASHIVIOOMEP-LBPRGKRZSA-N -2 3 477.381 3.632 50 10 biogenic JHCAHL O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cccs1 ZINC000009950789 195033406 /nfs/dbraw/zinc/03/34/06/195033406.db2.gz FKGREFLNJYHMLM-UHFFFAOYSA-N -2 3 466.562 3.511 50 10 JHCAHL COc1ccc(N2CCN(c3ccc([N-]S(=O)(=O)c4ccccc4)cc3C(=O)[O-])CC2)cc1 ZINC000033253110 524436849 /nfs/dbraw/zinc/43/68/49/524436849.db2.gz ZAFQMZFFAQBVQW-UHFFFAOYSA-N -2 3 467.547 3.521 50 10 JHCAHL COc1ccc(S(=O)(=O)[N-]c2c(C)cc([O-])c(S(=O)(=O)c3ccc(OC)cc3)c2C)cc1 ZINC000002503817 554230363 /nfs/dbraw/zinc/23/03/63/554230363.db2.gz UIHNGICSNZTTDF-UHFFFAOYSA-N -2 3 477.560 3.660 50 10 JHCAHL CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000006576911 554552031 /nfs/dbraw/zinc/55/20/31/554552031.db2.gz JAFDXWVQNKUNSI-DNVJHFABSA-N -2 3 457.486 3.502 50 10 JHCAHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc(Br)c1[O-] ZINC000015837500 556020910 /nfs/dbraw/zinc/02/09/10/556020910.db2.gz NXXBWLIQRDACFM-IZZDOVSWSA-N -2 3 465.687 3.792 50 10 JHCAHL COC(=O)c1c(C)sc(-c2c(-c3ccc4ccccc4c3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000086076749 569717703 /nfs/dbraw/zinc/71/77/03/569717703.db2.gz DKGCJBNKOGFFHO-UHFFFAOYSA-N -2 3 461.499 3.904 50 10 JHCAHL COc1ccc(OC)c([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000096222682 569739580 /nfs/dbraw/zinc/73/95/80/569739580.db2.gz PAAQPNJUHRLXIX-AWEZNQCLSA-N -2 3 492.436 3.741 50 10 biogenic JHCAHL O=C1[N-]C(=S)SC1=Cc1cc(Cc2ccc(O)c(C=C3SC(=S)[N-]C3=O)c2)ccc1O ZINC000211039703 569876053 /nfs/dbraw/zinc/87/60/53/569876053.db2.gz POLIJLORZAYUIL-VAQFQWRASA-N -2 3 486.621 3.666 50 10 JHCAHL CCOc1cc(/C=C2/C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc(I)c1[O-] ZINC000016156628 520622912 /nfs/dbraw/zinc/62/29/12/520622912.db2.gz GRWVCSCYMBUFDZ-MLPAPPSSSA-N -2 3 484.677 3.510 50 10 JHCAHL COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(Br)c1[O-] ZINC000012382978 521946700 /nfs/dbraw/zinc/94/67/00/521946700.db2.gz FSYYVOVPXPQWEL-NVNXTCNLSA-N -2 3 459.296 3.953 50 10 JHCAHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1[O-] ZINC000001186428 520628244 /nfs/dbraw/zinc/62/82/44/520628244.db2.gz VALUGEYWWHEKIF-NTUHNPAUSA-N -2 3 465.687 3.873 50 10 JHCAHL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)cc(Br)c1[O-] ZINC000016675911 521962010 /nfs/dbraw/zinc/96/20/10/521962010.db2.gz MMMDOHGFEITLLY-LFYBBSHMSA-N -2 3 467.728 3.648 50 10 JHCAHL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1[O-] ZINC000001198487 521964230 /nfs/dbraw/zinc/96/42/30/521964230.db2.gz NAYZNAGXXKAJFP-WUXMJOGZSA-N -2 3 467.728 3.648 50 10 JHCAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1 ZINC000004642536 525608303 /nfs/dbraw/zinc/60/83/03/525608303.db2.gz CPRQYMGRWZPKMC-QGZVFWFLSA-N -2 3 459.442 3.668 50 10 JHCAHL O=C([O-])c1ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccc5c(c4)C(=O)[N-]C5=O)o3)C2=O)cc1 ZINC000012429045 526375633 /nfs/dbraw/zinc/37/56/33/526375633.db2.gz DHZTVENHRUOXFC-YVLHZVERSA-N -2 3 495.369 3.877 50 10 JHCAHL Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)c1 ZINC000006269507 554523679 /nfs/dbraw/zinc/52/36/79/554523679.db2.gz VYCZVIUCKXHVQJ-GOSISDBHSA-N -2 3 473.469 3.976 50 10 JHCAHL COC(=O)c1c(C)sc(-c2c(-c3ccc(Br)cc3)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000086076793 569717723 /nfs/dbraw/zinc/71/77/23/569717723.db2.gz WXMIXMAKQDFUDS-UHFFFAOYSA-N -2 3 476.308 3.503 50 10 JHCAHL COc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1 ZINC000012605361 195050539 /nfs/dbraw/zinc/05/05/39/195050539.db2.gz IKKLSAGMXAVMAJ-UHFFFAOYSA-N -2 3 454.476 3.575 50 10 JHCAHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc(Br)c1[O-] ZINC000015836783 520628296 /nfs/dbraw/zinc/62/82/96/520628296.db2.gz QQPBZEDWBSPGTH-RIYZIHGNSA-N -2 3 459.296 3.837 50 10 JHCAHL COc1ccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cccc(C)c4)cc3C(=O)[O-])CC2)cc1 ZINC000033253120 524437100 /nfs/dbraw/zinc/43/71/00/524437100.db2.gz IVGMSIAFWKCHDZ-UHFFFAOYSA-N -2 3 481.574 3.829 50 10 JHCAHL CCOC(=O)c1c(C)sc(-c2c(-c3cc(C)ccc3C)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000008674015 562950420 /nfs/dbraw/zinc/95/04/20/562950420.db2.gz QPXGUHDXCDMKMP-UHFFFAOYSA-N -2 3 453.520 3.758 50 10 JHCAHL CCOC(=O)c1c(C)sc(-c2c(-c3ccc(C)c(C)c3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000086076729 569717799 /nfs/dbraw/zinc/71/77/99/569717799.db2.gz YNKXCVQUVBMMFR-UHFFFAOYSA-N -2 3 453.520 3.758 50 10 JHCAHL COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096220891 569738388 /nfs/dbraw/zinc/73/83/88/569738388.db2.gz QGJHYCMBMKFGCF-OAHLLOKOSA-N -2 3 478.453 3.986 50 10 biogenic JHCAHL Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(O)c(C(C(=O)C(C)C)=C([O-])C(F)(F)F)c1 ZINC000100985044 569778609 /nfs/dbraw/zinc/77/86/09/569778609.db2.gz CQSNEPOXNVSVJH-KRWDZBQOSA-N -2 3 488.440 3.850 50 10 JHCAHL Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(O)c(C(C(=O)C(F)(F)F)=C([O-])C(C)C)c1 ZINC000100985044 569778610 /nfs/dbraw/zinc/77/86/10/569778610.db2.gz CQSNEPOXNVSVJH-KRWDZBQOSA-N -2 3 488.440 3.850 50 10 JHCAHL CCCCn1c([O-])c(C2=NN(C(C)=O)[C@@H](c3ccc(N(CC)CC)cc3)C2)c(=O)[n-]c1=S ZINC000101456256 569798257 /nfs/dbraw/zinc/79/82/57/569798257.db2.gz LYVTUESBDJZCOJ-LJQANCHMSA-N -2 3 457.600 3.955 50 10 JHCAHL O=C1[N-]C(=S)SC1=Cc1cc(Cc2ccc(O)c(C=C3SC(=S)[N-]C3=O)c2)ccc1O ZINC000211039735 569876101 /nfs/dbraw/zinc/87/61/01/569876101.db2.gz POLIJLORZAYUIL-GONBZBRSSA-N -2 3 486.621 3.666 50 10 JHCAHL Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c1 ZINC000006155125 525002928 /nfs/dbraw/zinc/00/29/28/525002928.db2.gz WYPWYZYPZDGLGE-QGZVFWFLSA-N -2 3 477.432 3.807 50 10 JHCAHL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc(Cl)c1[O-] ZINC000000852855 553798792 /nfs/dbraw/zinc/79/87/92/553798792.db2.gz IKHYZFOKDJELFN-LFYBBSHMSA-N -2 3 467.728 3.648 50 10 JHCAHL Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(O)c(C(C(=O)C(C)C)=C([O-])C(F)(F)F)c1 ZINC000100985048 569778597 /nfs/dbraw/zinc/77/85/97/569778597.db2.gz CQSNEPOXNVSVJH-QGZVFWFLSA-N -2 3 488.440 3.850 50 10 JHCAHL Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(O)c(C(C(=O)C(F)(F)F)=C([O-])C(C)C)c1 ZINC000100985048 569778598 /nfs/dbraw/zinc/77/85/98/569778598.db2.gz CQSNEPOXNVSVJH-QGZVFWFLSA-N -2 3 488.440 3.850 50 10 JHCAHL COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc(I)c1[O-] ZINC000038176434 569799961 /nfs/dbraw/zinc/79/99/61/569799961.db2.gz FEXGRDNCEPDWCE-SDQBBNPISA-N -2 3 498.273 3.816 50 10 JHCAHL Cc1ccc(S(=O)(=O)[N-]N2C(=O)c3ccccc3N[C@@H]2c2cc(Br)ccc2[O-])cc1 ZINC000001033161 194006207 /nfs/dbraw/zinc/00/62/07/194006207.db2.gz YFNRIKUZOUBFTE-FQEVSTJZSA-N -2 3 488.363 3.923 50 10 JHCAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1 ZINC000001773981 194137672 /nfs/dbraw/zinc/13/76/72/194137672.db2.gz CPRQYMGRWZPKMC-KRWDZBQOSA-N -2 3 459.442 3.668 50 10 JHCAHL O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccccc3)cc2Cl)cc1 ZINC000003078715 194224355 /nfs/dbraw/zinc/22/43/55/194224355.db2.gz PRWMXXJRNKWPQV-UHFFFAOYSA-N -2 3 467.912 3.850 50 10 JHCAHL CCOC(=O)c1c(C)sc(-c2c(-c3cccc(Cl)c3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000046009301 521404561 /nfs/dbraw/zinc/40/45/61/521404561.db2.gz AEAUNCVTMFRZJT-UHFFFAOYSA-N -2 3 459.911 3.795 50 10 JHCAHL CCOC(=O)c1c(C)sc(-c2c(-c3ccc(OCC)cc3)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000086076775 569717773 /nfs/dbraw/zinc/71/77/73/569717773.db2.gz HSDQGYZLLCIPRV-UHFFFAOYSA-N -2 3 455.492 3.529 50 10 JHCAHL CCOc1cc(/C=C2/C(=O)[N-]N(c3ccc(Cl)cc3)C2=O)cc(I)c1[O-] ZINC000016688271 520622078 /nfs/dbraw/zinc/62/20/78/520622078.db2.gz CQZJGEKVVZJVDT-QPEQYQDCSA-N -2 3 484.677 3.510 50 10 JHCAHL CCOC(=O)c1c(C)sc(-c2c(-c3ccc(CC)cc3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000046009377 521404758 /nfs/dbraw/zinc/40/47/58/521404758.db2.gz QIJWBNWJPKYCSP-UHFFFAOYSA-N -2 3 453.520 3.704 50 10 JHCAHL COc1ccc(N2CCN(c3ccc([N-]S(=O)(=O)c4ccc(OC)cc4)cc3C(=O)[O-])CC2)cc1 ZINC000033253109 524436512 /nfs/dbraw/zinc/43/65/12/524436512.db2.gz NTDMLTOOFJZTRC-UHFFFAOYSA-N -2 3 497.573 3.529 50 10 JHCAHL COc1ccc(N2CCN(c3ccc([N-]S(=O)(=O)c4ccc(F)cc4)cc3C(=O)[O-])CC2)cc1 ZINC000033253108 524436643 /nfs/dbraw/zinc/43/66/43/524436643.db2.gz IKDKWHRSWMSXEQ-UHFFFAOYSA-N -2 3 485.537 3.660 50 10 JHCAHL COc1ccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cc(F)ccc4C)cc3C(=O)[O-])CC2)cc1 ZINC000033253119 524436743 /nfs/dbraw/zinc/43/67/43/524436743.db2.gz GINJXEKOOMXNHT-UHFFFAOYSA-N -2 3 499.564 3.968 50 10 JHCAHL COc1ccc(S(=O)(=O)[N-]c2cc(C)c([O-])c(S(=O)(=O)c3ccc(OC)cc3)c2C)cc1 ZINC000002503808 554230321 /nfs/dbraw/zinc/23/03/21/554230321.db2.gz UQHQOVYGBMXQMJ-UHFFFAOYSA-N -2 3 477.560 3.660 50 10 JHCAHL COc1ccc(N2CCN(c3ccc([N-]S(=O)(=O)c4ccc(F)cc4)c(C(=O)[O-])c3)CC2)cc1 ZINC000033006881 569615054 /nfs/dbraw/zinc/61/50/54/569615054.db2.gz CZZPDWPYCPHMQK-UHFFFAOYSA-N -2 3 485.537 3.660 50 10 JHCAHL O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@@H](c1ccccc1[N+](=O)[O-])CC(=O)O2 ZINC000096221264 569738790 /nfs/dbraw/zinc/73/87/90/569738790.db2.gz DTJASHIVIOOMEP-GFCCVEGCSA-N -2 3 477.381 3.632 50 10 biogenic JHCAHL COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)c(OC)c1 ZINC000096221399 569738874 /nfs/dbraw/zinc/73/88/74/569738874.db2.gz GQXQZIDRMPJSMT-CQSZACIVSA-N -2 3 492.436 3.741 50 10 biogenic JHCAHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc4ccccc43)C2=O)cc(Br)c1[O-] ZINC000001141706 521961746 /nfs/dbraw/zinc/96/17/46/521961746.db2.gz QXZVRGDHGGBFJY-OQLLNIDSSA-N -2 3 467.275 3.983 50 10 JHCAHL CCOC(=O)c1oc2c(ccc([O-])c2CN2CCC[C@@H]2C(=O)[O-])c(=O)c1Oc1ccccc1 ZINC000009043030 554869548 /nfs/dbraw/zinc/86/95/48/554869548.db2.gz ZJWJQZNEDYLNOO-QGZVFWFLSA-N -2 3 453.447 3.517 50 10 biogenic JHCAHL CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)S1 ZINC000020036486 555610867 /nfs/dbraw/zinc/61/08/67/555610867.db2.gz ZJMNLCWBOHBZOB-RQZCQDPDSA-N -2 3 475.320 3.833 50 10 JHCAHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1[O-] ZINC000022239167 555894894 /nfs/dbraw/zinc/89/48/94/555894894.db2.gz PCESNJFPFLDHJX-YRNVUSSQSA-N -2 3 465.687 3.873 50 10 JHCAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(C(=O)C(F)(F)F)=C([O-])C(C)C)c2)cc1[N+](=O)[O-] ZINC000100955627 569777890 /nfs/dbraw/zinc/77/78/90/569777890.db2.gz FOJBGKINANTYFV-QGZVFWFLSA-N -2 3 488.440 3.850 50 10 JHCAHL O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc([O-])c(Br)c1 ZINC000009056471 194513910 /nfs/dbraw/zinc/51/39/10/194513910.db2.gz DYPNGICVIQPDQF-WUXMJOGZSA-N -2 3 466.085 3.584 50 10 JHCAHL Cc1oc2c(ccc([O-])c2CN2CCC[C@H]2C(=O)[O-])c(=O)c1-c1ccc2c(c1)OCCCO2 ZINC000002132623 554060944 /nfs/dbraw/zinc/06/09/44/554060944.db2.gz OLGWJMXQAJFNQU-SFHVURJKSA-N -2 3 451.475 3.684 50 10 JHCAHL COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1[O-] ZINC000009311453 555087761 /nfs/dbraw/zinc/08/77/61/555087761.db2.gz HJAPCGKORQNTSV-SDQBBNPISA-N -2 3 467.728 3.648 50 10 JHCAHL CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(C(=O)[O-])cc2)S1 ZINC000009763328 555488610 /nfs/dbraw/zinc/48/86/10/555488610.db2.gz YKJYPQOBTNNHLM-RQZCQDPDSA-N -2 3 475.320 3.833 50 10 JHCAHL CCc1nnc([N-]S(=O)(=O)c2ccc(NCc3cc(Br)ccc3[O-])cc2)s1 ZINC000017196541 556238512 /nfs/dbraw/zinc/23/85/12/556238512.db2.gz KDDSLTNWBBKOEN-UHFFFAOYSA-N -2 3 469.386 3.982 50 10 JHCAHL CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000095544262 569726704 /nfs/dbraw/zinc/72/67/04/569726704.db2.gz JAFDXWVQNKUNSI-ZLNRFVROSA-N -2 3 457.486 3.502 50 10 JHCAHL O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@H](c1cccc([N+](=O)[O-])c1)CC(=O)O2 ZINC000096220858 569738463 /nfs/dbraw/zinc/73/84/63/569738463.db2.gz MDZCNRROXNRJBC-ZDUSSCGKSA-N -2 3 477.381 3.632 50 10 biogenic JHCAHL COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC ZINC000096221276 569738902 /nfs/dbraw/zinc/73/89/02/569738902.db2.gz DCDGWDFLENLRIY-CYBMUJFWSA-N -2 3 492.436 3.741 50 10 biogenic JHCAHL COc1ccc(S(=O)(=O)c2cc([N-]S(=O)(=O)c3ccc(Cl)cc3)c(C)cc2[O-])cc1 ZINC000002503814 554230309 /nfs/dbraw/zinc/23/03/09/554230309.db2.gz RQVSRJOQAUTBIL-UHFFFAOYSA-N -2 3 467.952 3.996 50 10 JHCAHL CCc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1 ZINC000006038772 554500946 /nfs/dbraw/zinc/50/09/46/554500946.db2.gz LTLTWKRSZUZOMQ-GOSISDBHSA-N -2 3 473.469 3.922 50 10 JHCAHL O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc(Cl)s1 ZINC000009468858 555249660 /nfs/dbraw/zinc/24/96/60/555249660.db2.gz KTUDGDDCPBZIBJ-UHFFFAOYSA-N -2 3 486.980 3.774 50 10 JHCAHL CCOc1cc(/C=C2\C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc(I)c1[O-] ZINC000015162673 555881032 /nfs/dbraw/zinc/88/10/32/555881032.db2.gz GRWVCSCYMBUFDZ-AWNIVKPZSA-N -2 3 484.677 3.510 50 10 JHCAHL Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)[N-]c4ccccc4C)cc3)C2=O)cc1 ZINC000015930144 556070104 /nfs/dbraw/zinc/07/01/04/556070104.db2.gz QXRRXVZIGHTYLV-QNGOZBTKSA-N -2 3 490.541 3.683 50 10 JHCAHL O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@@H](c1ccccc1F)CC(=O)O2 ZINC000096221011 569738540 /nfs/dbraw/zinc/73/85/40/569738540.db2.gz ITVWHTDUBAHWBW-GFCCVEGCSA-N -2 3 450.374 3.863 50 10 biogenic JHCAHL COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)c(OC)c1 ZINC000096221397 569738812 /nfs/dbraw/zinc/73/88/12/569738812.db2.gz GQXQZIDRMPJSMT-AWEZNQCLSA-N -2 3 492.436 3.741 50 10 biogenic JHCAHL COc1cc(/C=C2\C(=O)[N-]N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Br)c1[O-] ZINC000000993881 553896594 /nfs/dbraw/zinc/89/65/94/553896594.db2.gz RHCIVYCCIKGWQS-ONNFQVAWSA-N -2 3 458.095 3.932 50 10 JHCAHL Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc([O-])c(Br)c2)C(=O)[N-]C1=S ZINC000009851164 555554087 /nfs/dbraw/zinc/55/40/87/555554087.db2.gz NRHYJGRRQMGMJR-YRNVUSSQSA-N -2 3 451.729 3.948 50 10 JHCAHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(Cl)c1[O-] ZINC000001185804 520628354 /nfs/dbraw/zinc/62/83/54/520628354.db2.gz TVNNDGYXDRBMKV-AWNIVKPZSA-N -2 3 465.687 3.873 50 10 JHCAHL O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000015722938 555958043 /nfs/dbraw/zinc/95/80/43/555958043.db2.gz SBTOYRGMOZNFFE-ZHZULCJRSA-N -2 3 496.932 3.720 50 10 JHCAHL CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1ccc2c(c1)n(C)c(=O)n2C ZINC000095477925 569724474 /nfs/dbraw/zinc/72/44/74/569724474.db2.gz YFJSXGOSDQQEPB-UHFFFAOYSA-N -2 3 459.462 3.886 50 10 JHCAHL CCOC(=O)c1c(C)sc(-c2c(-c3ccc(Cl)cc3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000046009299 521405371 /nfs/dbraw/zinc/40/53/71/521405371.db2.gz KPULMJOTQKYORS-UHFFFAOYSA-N -2 3 459.911 3.795 50 10 JHCAHL COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccccc1C)CN(Cc1ccccc1[O-])CC2 ZINC000014993837 521792555 /nfs/dbraw/zinc/79/25/55/521792555.db2.gz RVBALEFJSORJQA-UHFFFAOYSA-N -2 3 472.588 3.908 50 10 JHCAHL COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000012468504 521957901 /nfs/dbraw/zinc/95/79/01/521957901.db2.gz YSNLOZCEXXRGNC-RQZCQDPDSA-N -2 3 460.895 3.732 50 10 JHCAHL O=C([O-])c1cccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccc5c(c4)C(=O)[N-]C5=O)o3)C2=O)c1 ZINC000016134372 526391185 /nfs/dbraw/zinc/39/11/85/526391185.db2.gz FTZMIOIQSVMBPP-YVLHZVERSA-N -2 3 495.369 3.877 50 10 JHCAHL COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Br)c1[O-] ZINC000015837323 556020985 /nfs/dbraw/zinc/02/09/85/556020985.db2.gz VPYLJUXAJOKZAV-LFYBBSHMSA-N -2 3 462.212 3.578 50 10 JHCAHL COC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3CN3CCC[C@@H](C(=O)[O-])C3)c2=O)cc1 ZINC000094993359 569721408 /nfs/dbraw/zinc/72/14/08/569721408.db2.gz YTZUOLNTWPMTNW-MRXNPFEDSA-N -2 3 467.474 3.683 50 10 JHCAHL O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@@H](c1cccc([N+](=O)[O-])c1)CC(=O)O2 ZINC000096220860 569738358 /nfs/dbraw/zinc/73/83/58/569738358.db2.gz MDZCNRROXNRJBC-CYBMUJFWSA-N -2 3 477.381 3.632 50 10 biogenic JHCAHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(Br)c1[O-] ZINC000009056460 554874727 /nfs/dbraw/zinc/87/47/27/554874727.db2.gz ACTYOJDPTKNOLC-LFYBBSHMSA-N -2 3 496.111 3.592 50 10 JHCAHL O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@H](c1ccccc1F)CC(=O)O2 ZINC000096221010 569738623 /nfs/dbraw/zinc/73/86/23/569738623.db2.gz ITVWHTDUBAHWBW-LBPRGKRZSA-N -2 3 450.374 3.863 50 10 biogenic JHCAHL COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096221241 569738783 /nfs/dbraw/zinc/73/87/83/569738783.db2.gz XNSFJGCTDFIGNW-HNNXBMFYSA-N -2 3 478.453 3.986 50 10 biogenic JHCAHL O=C1C(=NNc2ccc3c(cccc3S(=O)(=O)[O-])c2[O-])C=C(Cl)C=C1S(=O)(=O)[O-] ZINC000100071841 569752406 /nfs/dbraw/zinc/75/24/06/569752406.db2.gz VLAAJQNJDAMMDX-VHEBQXMUSA-N -3 3 458.857 3.813 50 10 JHCAHL Cc1cc(C)cc(OCCN(C)C(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2[O-])c1 ZINC000012751839 195106254 /nfs/dbraw/zinc/10/62/54/195106254.db2.gz UXSDGOCYQMIKCO-UHFFFAOYSA-N -2 3 499.545 3.869 50 10 JHCAHL CC(C)(C)OC(=O)C[C@@H](NCc1c([O-])ccc2c(=O)c(Oc3ccccc3)coc21)C(=O)[O-] ZINC000012296216 518798345 /nfs/dbraw/zinc/79/83/45/518798345.db2.gz NLVYHRJWYJLFLS-QGZVFWFLSA-N -2 3 455.463 3.566 50 10 biogenic JHCAHL CCOC(=O)c1c(C)sc(-c2c(-c3ccc(Cl)s3)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000012413800 521404664 /nfs/dbraw/zinc/40/46/64/521404664.db2.gz MWVIFSRGLYSFSN-UHFFFAOYSA-N -2 3 451.913 3.846 50 10 JHCAHL COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000020368328 524880081 /nfs/dbraw/zinc/88/00/81/524880081.db2.gz PGZRGLWDEQSMPZ-UHFFFAOYSA-N -2 3 462.549 3.614 50 10 JHCAHL CCc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1 ZINC000006038770 554500665 /nfs/dbraw/zinc/50/06/65/554500665.db2.gz LTLTWKRSZUZOMQ-SFHVURJKSA-N -2 3 473.469 3.922 50 10 JHCAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1 ZINC000008871928 554767876 /nfs/dbraw/zinc/76/78/76/554767876.db2.gz UEKRIDQPWNLRDS-SFHVURJKSA-N -2 3 489.468 3.758 50 10 JHCAHL COC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3CN3CCC[C@H](C(=O)[O-])C3)c2=O)cc1 ZINC000094993358 569721499 /nfs/dbraw/zinc/72/14/99/569721499.db2.gz YTZUOLNTWPMTNW-INIZCTEOSA-N -2 3 467.474 3.683 50 10 JHCAHL CC(C)n1nccc1[C@@H]1CC(=O)Oc2cc(=O)c3c([O-])c([O-])c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096221586 569738995 /nfs/dbraw/zinc/73/89/95/569738995.db2.gz NXVYZUMNFNZRBN-LBPRGKRZSA-N -2 3 464.430 3.501 50 10 biogenic JHCAHL O=C([O-])c1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccccc3Br)C2=O)cc1 ZINC000035649019 569705830 /nfs/dbraw/zinc/70/58/30/569705830.db2.gz WYPRIGQXCYXSTG-NTEUORMPSA-N -2 3 463.334 3.694 50 10 JHCAHL CCOC(=O)c1c(C)sc(-c2c(-c3ccc(OCC)cc3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000086076778 569717706 /nfs/dbraw/zinc/71/77/06/569717706.db2.gz ZNFRAYQLQJXWFR-UHFFFAOYSA-N -2 3 469.519 3.540 50 10 JHCAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(C(=O)C(F)(F)F)=C([O-])C(C)C)c2)cc1[N+](=O)[O-] ZINC000100955623 569777884 /nfs/dbraw/zinc/77/78/84/569777884.db2.gz FOJBGKINANTYFV-KRWDZBQOSA-N -2 3 488.440 3.850 50 10 JHCAHL COc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)c3ccc(Cl)cc3)c([O-])cc2C)cc1 ZINC000001071981 194016213 /nfs/dbraw/zinc/01/62/13/194016213.db2.gz UBVWFQOBCAAJRP-UHFFFAOYSA-N -2 3 467.952 3.996 50 10 JHCAHL O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc2c(c1)CCC2 ZINC000009882103 195010061 /nfs/dbraw/zinc/01/00/61/195010061.db2.gz DWJSKISJXLRUST-UHFFFAOYSA-N -2 3 486.571 3.548 50 10 JHCAHL Cc1oc2c(ccc([O-])c2CN2CCC[C@@H]2C(=O)[O-])c(=O)c1-c1ccc2c(c1)OCCCO2 ZINC000012657374 195078391 /nfs/dbraw/zinc/07/83/91/195078391.db2.gz OLGWJMXQAJFNQU-GOSISDBHSA-N -2 3 451.475 3.684 50 10 biogenic JHCAHL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)c1C ZINC000013079232 556278380 /nfs/dbraw/zinc/27/83/80/556278380.db2.gz RTKZRUCMLVSGFY-UHFFFAOYSA-N -3 3 478.523 3.742 50 10 JHCAHL COc1cccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)c1OC ZINC000096221050 569738637 /nfs/dbraw/zinc/73/86/37/569738637.db2.gz OYGBCIRIGJZDBY-ZDUSSCGKSA-N -2 3 492.436 3.741 50 10 biogenic JHCAHL O=C1[N-]C(=O)c2cc(-c3ccc(/C=C4\C(=O)[N-]N(c5ccc(Cl)c(Cl)c5)C4=O)o3)ccc21 ZINC000001187266 194065029 /nfs/dbraw/zinc/06/50/29/194065029.db2.gz QPORCHKCDQHFKS-OQLLNIDSSA-N -2 3 468.252 3.598 50 10 JHCAHL COc1cc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)ccc1OCC(=O)[O-] ZINC000009235431 194621549 /nfs/dbraw/zinc/62/15/49/194621549.db2.gz HTESTHIJMTXEPC-RQZCQDPDSA-N -2 3 492.962 3.667 50 10 JHCAHL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Br)c1[O-] ZINC000015837695 556021289 /nfs/dbraw/zinc/02/12/89/556021289.db2.gz RGSZJEULJXLMPH-AWNIVKPZSA-N -2 3 476.239 3.968 50 10 JHCAHL COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC ZINC000096221275 569738766 /nfs/dbraw/zinc/73/87/66/569738766.db2.gz DCDGWDFLENLRIY-ZDUSSCGKSA-N -2 3 492.436 3.741 50 10 biogenic JHCAHL Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc([O-])c(Cl)c2)C(=O)[N-]C1=S ZINC000002958806 194180786 /nfs/dbraw/zinc/18/07/86/194180786.db2.gz KHOHKBIVOSUQTO-KPKJPENVSA-N -2 3 451.729 3.948 50 10 JHCAHL O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2F)cc1)c1ccc(F)cc1 ZINC000012605751 195051436 /nfs/dbraw/zinc/05/14/36/195051436.db2.gz DHJHKCRRCCXHLF-UHFFFAOYSA-N -2 3 460.430 3.845 50 10 JHCAHL CCOc1cc(Br)c(Br)c(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)c1[O-] ZINC000002076658 520648691 /nfs/dbraw/zinc/64/86/91/520648691.db2.gz CHFHYYRRCCCICH-OQFOIZHKSA-N -2 3 497.186 3.602 50 10 JHCAHL CCOC(=O)c1oc2c(ccc([O-])c2CN2CCC[C@H]2C(=O)[O-])c(=O)c1Oc1ccccc1 ZINC000002097562 554041081 /nfs/dbraw/zinc/04/10/81/554041081.db2.gz ZJWJQZNEDYLNOO-KRWDZBQOSA-N -2 3 453.447 3.517 50 10 JHCAHL Nc1ccc2c(O)c(N=Nc3ccc4c([O-])cc(S(=O)(=O)[O-])cc4c3)c(S(=O)(=O)[O-])cc2c1 ZINC000005010475 554485343 /nfs/dbraw/zinc/48/53/43/554485343.db2.gz ZSHNSNDVNDUHIM-GHVJWSGMSA-N -3 3 489.487 3.895 50 10 in-vitro JHCAHL Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)c1 ZINC000006269498 554523709 /nfs/dbraw/zinc/52/37/09/554523709.db2.gz VYCZVIUCKXHVQJ-SFHVURJKSA-N -2 3 473.469 3.976 50 10 JHCAHL CCOC(=O)c1c(C)sc(-c2c(-c3cc4ccccc4o3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000086076804 569717791 /nfs/dbraw/zinc/71/77/91/569717791.db2.gz SGAGZZFBJWBNMG-UHFFFAOYSA-N -2 3 465.487 3.887 50 10 JHCAHL COc1cc(OC)cc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000096221443 569738761 /nfs/dbraw/zinc/73/87/61/569738761.db2.gz HRBDIDBBODMHEW-HNNXBMFYSA-N -2 3 492.436 3.741 50 10 biogenic JHCAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)c(C)c1 ZINC000006038768 554500626 /nfs/dbraw/zinc/50/06/26/554500626.db2.gz KTVZOZSOJCYHJJ-SFHVURJKSA-N -2 3 473.469 3.976 50 10 JHCAHL COC(=O)c1c(C)sc(-c2c(-c3ccc4cc(OC)ccc4c3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000086076771 569717760 /nfs/dbraw/zinc/71/77/60/569717760.db2.gz GVWMOLPQPJRPSO-UHFFFAOYSA-N -2 3 491.525 3.913 50 10 JHCAHL COc1cc(OC)cc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000096221444 569738780 /nfs/dbraw/zinc/73/87/80/569738780.db2.gz HRBDIDBBODMHEW-OAHLLOKOSA-N -2 3 492.436 3.741 50 10 biogenic JHCAHL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1[O-] ZINC000016156289 520623130 /nfs/dbraw/zinc/62/31/30/520623130.db2.gz WRAAQTQIBPEHMR-NTUHNPAUSA-N -2 3 476.239 3.968 50 10 JHCAHL O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc([O-])c(Br)c1 ZINC000000852804 553798813 /nfs/dbraw/zinc/79/88/13/553798813.db2.gz LGKNDQQCIZESKD-KPKJPENVSA-N -2 3 466.085 3.584 50 10 JHCAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)c(C)c1 ZINC000006038769 554500649 /nfs/dbraw/zinc/50/06/49/554500649.db2.gz KTVZOZSOJCYHJJ-GOSISDBHSA-N -2 3 473.469 3.976 50 10 JHCAHL COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccc(C)cc1)CN(Cc1ccccc1[O-])CC2 ZINC000019340519 556342946 /nfs/dbraw/zinc/34/29/46/556342946.db2.gz YXEAJSTYDRVLDZ-UHFFFAOYSA-N -2 3 472.588 3.908 50 10 JHCAHL CCOC(=O)c1c(C)sc(-c2c(-c3cc4ccccc4o3)nc3n(C)c(=O)n(C)c([O-])c2-3)c1[O-] ZINC000086076806 569717694 /nfs/dbraw/zinc/71/76/94/569717694.db2.gz PAGBVPHYFAWNQH-UHFFFAOYSA-N -2 3 479.514 3.898 50 10 JHCAHL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1[O-] ZINC000038178282 569800050 /nfs/dbraw/zinc/80/00/50/569800050.db2.gz JCZPMAKEBAWKKB-QPEQYQDCSA-N -2 3 494.241 3.608 50 10 JHCAHL Cc1ccc(S(=O)(=O)[N-]N2C(=O)c3ccccc3N[C@H]2c2cc(Br)ccc2[O-])cc1 ZINC000001033162 194006318 /nfs/dbraw/zinc/00/63/18/194006318.db2.gz YFNRIKUZOUBFTE-HXUWFJFHSA-N -2 3 488.363 3.923 50 10 JHCAHL Cc1ccc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)cc2)cc1 ZINC000095471549 569723628 /nfs/dbraw/zinc/72/36/28/569723628.db2.gz FEQYHASANUSOAO-JCMHNJIXSA-N -2 3 490.541 3.683 50 10 JHCAHL COc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)c3ccc(OC)cc3)c([O-])c(C)c2C)cc1 ZINC000002503815 554230354 /nfs/dbraw/zinc/23/03/54/554230354.db2.gz KXMYRZWJFKYOMF-UHFFFAOYSA-N -2 3 477.560 3.660 50 10 JHCAHL CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)[N-]C3=O)o1 ZINC000008780905 554677799 /nfs/dbraw/zinc/67/77/99/554677799.db2.gz WZJYOIGVPJSODG-MHWRWJLKSA-N -2 3 475.844 3.988 50 10 JHCAHL CCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(I)c1[O-] ZINC000027533498 556293104 /nfs/dbraw/zinc/29/31/04/556293104.db2.gz UGOHMJSIMSSSLH-CHHVJCJISA-N -2 3 492.269 3.900 50 10 JHCAHL CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000032307872 556434354 /nfs/dbraw/zinc/43/43/54/556434354.db2.gz JAFDXWVQNKUNSI-ZRBLBEILSA-N -2 3 457.486 3.502 50 10 JHCAHL COc1ccc(N2CCN(c3ccc([N-]S(=O)(=O)c4ccccc4C)c(C(=O)[O-])c3)CC2)cc1 ZINC000033007037 569615211 /nfs/dbraw/zinc/61/52/11/569615211.db2.gz ABPCYKSMBPFDEM-UHFFFAOYSA-N -2 3 481.574 3.829 50 10 JHCAHL COC(=O)c1c(C)sc(-c2c(-c3ccc(Br)cc3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000086076799 569717700 /nfs/dbraw/zinc/71/77/00/569717700.db2.gz PJRYRIMONHIPHW-UHFFFAOYSA-N -2 3 490.335 3.514 50 10 JHCAHL COc1cccc(Oc2c(=O)c3ccc([O-])c(CN(C)CC(=O)[O-])c3oc2C(F)(F)F)c1 ZINC000094993343 569721535 /nfs/dbraw/zinc/72/15/35/569721535.db2.gz DRPFCNDOMWULLW-UHFFFAOYSA-N -2 3 453.369 3.835 50 10 JHCAHL COc1cccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)c1OC ZINC000096221052 569738531 /nfs/dbraw/zinc/73/85/31/569738531.db2.gz OYGBCIRIGJZDBY-CYBMUJFWSA-N -2 3 492.436 3.741 50 10 biogenic JHCAHL COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)c(F)c1 ZINC000096221604 569739083 /nfs/dbraw/zinc/73/90/83/569739083.db2.gz GKHVGXMEHAZXLC-ZDUSSCGKSA-N -2 3 480.400 3.871 50 10 biogenic JHCAHL CCCCn1c([O-])c(C2=NN(C(C)=O)[C@H](c3ccc(N(CC)CC)cc3)C2)c(=O)[n-]c1=S ZINC000101456255 569798243 /nfs/dbraw/zinc/79/82/43/569798243.db2.gz LYVTUESBDJZCOJ-IBGZPJMESA-N -2 3 457.600 3.955 50 10 JHCAHL COc1cc(/C=C2/C(=O)[N-]N(c3ccc(F)cc3)C2=O)c(Br)c(Br)c1[O-] ZINC000027527777 521946442 /nfs/dbraw/zinc/94/64/42/521946442.db2.gz KQYNVLHXIHYHRS-WDZFZDKYSA-N -2 3 486.091 3.526 50 10 JHCAHL COc1ccc(N2CCN(c3ccc([N-]S(=O)(=O)c4ccc(C)cc4)cc3C(=O)[O-])CC2)cc1 ZINC000033253112 524436187 /nfs/dbraw/zinc/43/61/87/524436187.db2.gz JQGIOENBGFBWQG-UHFFFAOYSA-N -2 3 481.574 3.829 50 10 JHCAHL COc1ccc(S(=O)(=O)[N-]c2cc(C)c([O-])c(S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 ZINC000002503801 554229949 /nfs/dbraw/zinc/22/99/49/554229949.db2.gz XBVCBUOBVQFOHP-UHFFFAOYSA-N -2 3 467.952 3.996 50 10 JHCAHL COc1ccc(N2CCN(c3ccc([N-]S(=O)(=O)c4ccc(C)cc4)c(C(=O)[O-])c3)CC2)cc1 ZINC000033006951 569615059 /nfs/dbraw/zinc/61/50/59/569615059.db2.gz RNPWOIOSKPNQBN-UHFFFAOYSA-N -2 3 481.574 3.829 50 10 JHCAHL COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096220893 569738558 /nfs/dbraw/zinc/73/85/58/569738558.db2.gz QGJHYCMBMKFGCF-HNNXBMFYSA-N -2 3 478.453 3.986 50 10 biogenic JHCAHL CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102711409 569817056 /nfs/dbraw/zinc/81/70/56/569817056.db2.gz JAFDXWVQNKUNSI-YTFSRNRJSA-N -2 3 457.486 3.502 50 10 JHCAHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1[O-] ZINC000002119686 554054771 /nfs/dbraw/zinc/05/47/71/554054771.db2.gz CAHOJNAGXQWRRS-NTUHNPAUSA-N -2 3 465.687 3.873 50 10 JHCAHL CC(C)n1nccc1[C@H]1CC(=O)Oc2cc(=O)c3c([O-])c([O-])c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096221588 569739002 /nfs/dbraw/zinc/73/90/02/569739002.db2.gz NXVYZUMNFNZRBN-GFCCVEGCSA-N -2 3 464.430 3.501 50 10 biogenic JHCAHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1[O-] ZINC000009259866 520628617 /nfs/dbraw/zinc/62/86/17/520628617.db2.gz PDKZBJZVHPECSC-OVCLIPMQSA-N -2 3 459.296 3.837 50 10 JHCAHL CCOc1cccc(N2C(=O)/C(=C/c3cc(Br)c([O-])c(OCC)c3)C(=O)[N-]C2=S)c1 ZINC000000852817 553798838 /nfs/dbraw/zinc/79/88/38/553798838.db2.gz DYDHGUXFLJNKKR-OVCLIPMQSA-N -2 3 491.363 3.783 50 10 JHCAHL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NCc3cc(Br)ccc3[O-])cc2)n1 ZINC000009546573 555342336 /nfs/dbraw/zinc/34/23/36/555342336.db2.gz NNZNDWIDFSYHNG-UHFFFAOYSA-N -2 3 463.357 3.974 50 10 JHCAHL COC(=O)c1c(C)sc(-c2c(-c3ccc4cc(OC)ccc4c3)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000086076767 569717795 /nfs/dbraw/zinc/71/77/95/569717795.db2.gz WHVOKYNSFYILKB-UHFFFAOYSA-N -2 3 477.498 3.902 50 10 JHCAHL COc1ccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cccc(F)c4)cc3C(=O)[O-])CC2)cc1 ZINC000033253117 524436485 /nfs/dbraw/zinc/43/64/85/524436485.db2.gz SZMPNLUIRXVLAY-UHFFFAOYSA-N -2 3 485.537 3.660 50 10 JHCAHL O=C([O-])c1ccc(N2N=C(C(F)(F)F)/C(=C\c3ccc(-c4ccc5c(c4)C(=O)[N-]C5=O)o3)C2=O)cc1 ZINC000030822644 556375084 /nfs/dbraw/zinc/37/50/84/556375084.db2.gz DHZTVENHRUOXFC-LICLKQGHSA-N -2 3 495.369 3.877 50 10 JHCAHL COc1ccc(N2CCN(c3ccc([N-]S(=O)(=O)c4ccccc4C)cc3C(=O)[O-])CC2)cc1 ZINC000033253118 524436240 /nfs/dbraw/zinc/43/62/40/524436240.db2.gz UMEVFUMDNYGCQU-UHFFFAOYSA-N -2 3 481.574 3.829 50 10 JHCAHL CCOc1cc(/C=C2\C(=O)[N-]N(c3ccc(Cl)cc3)C2=O)cc(I)c1[O-] ZINC000000993643 553896633 /nfs/dbraw/zinc/89/66/33/553896633.db2.gz CQZJGEKVVZJVDT-NTUHNPAUSA-N -2 3 484.677 3.510 50 10 JHCAHL CN1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c([O-])c(Br)c2[O-])N3)C1 ZINC000020083375 555631308 /nfs/dbraw/zinc/63/13/08/555631308.db2.gz ABRACPIJFGUVEO-CQSZACIVSA-N -2 3 489.189 3.526 50 10 JHCAHL COc1ccc(OC)c([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000096222684 569739656 /nfs/dbraw/zinc/73/96/56/569739656.db2.gz PAAQPNJUHRLXIX-CQSZACIVSA-N -2 3 492.436 3.741 50 10 biogenic JHCAHL COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096221240 569738818 /nfs/dbraw/zinc/73/88/18/569738818.db2.gz XNSFJGCTDFIGNW-OAHLLOKOSA-N -2 3 478.453 3.986 50 10 biogenic JHCAHL COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)c(F)c1 ZINC000096221606 569738983 /nfs/dbraw/zinc/73/89/83/569738983.db2.gz GKHVGXMEHAZXLC-CYBMUJFWSA-N -2 3 480.400 3.871 50 10 biogenic JHCAHL