smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OCC ZINC000108423280 1069719324 /nfs/dbraw/zinc/71/93/24/1069719324.db2.gz HVMIMQGLXWCCMB-UHFFFAOYSA-N -2 0 534.616 5.677 40 30 KKEBRL O=C([O-])COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1Br ZINC000408916720 1070221654 /nfs/dbraw/zinc/22/16/54/1070221654.db2.gz GMSLGLUXRGABRO-QLTARICISA-N -2 0 567.417 5.415 40 30 KKEBRL COc1ccc(-c2oc(/N=C/c3cc(Br)c([O-])c(Br)c3[O-])c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000409142760 1070570358 /nfs/dbraw/zinc/57/03/58/1070570358.db2.gz DENCWOHCGWZLSH-VVEOGCPPSA-N -2 0 598.247 7.189 40 30 KKEBRL COc1ccc(/N=C2\S/C(=C\c3cc(Cl)c(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408941309 1071309943 /nfs/dbraw/zinc/30/99/43/1071309943.db2.gz VMOUFZXEAVZOMO-STMROHFXSA-N -2 0 659.116 7.137 40 30 KKEBRL COc1cc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3C)N(C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408968213 1071463019 /nfs/dbraw/zinc/46/30/19/1071463019.db2.gz XHBPDECUUVQQFS-DEBLTLGGSA-N -2 0 532.574 5.213 40 30 KKEBRL C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408981677 1071531437 /nfs/dbraw/zinc/53/14/37/1071531437.db2.gz CJRLOJRUCNEVEJ-UCQKPKSFSA-N -2 0 530.964 5.321 40 30 KKEBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)[C@H]1C=CC=C[C@@H]1OS(=O)(=O)c1ccccc1 ZINC000408736905 1071554465 /nfs/dbraw/zinc/55/44/65/1071554465.db2.gz CLYWVOZQHPKRBI-NSOVKSMOSA-N -2 0 594.693 5.734 40 30 KKEBRL CN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)S/C1=N\c1ccc(Br)c(Cl)c1 ZINC000409004644 1071632201 /nfs/dbraw/zinc/63/22/01/1071632201.db2.gz PNDUNHKHFIXQCP-VZKCBHAQSA-N -2 0 561.797 5.993 40 30 KKEBRL [O-]c1c(I)cc(/C=N/c2ccc(-c3ccc(/N=C/c4cc(I)c([O-])c(I)c4)cc3)cc2)cc1I ZINC000409022850 1071716692 /nfs/dbraw/zinc/71/66/92/1071716692.db2.gz GRRPCOSXLSJXNM-GCFMLEDASA-N -2 0 896.042 8.684 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)c([O-])c(Br)c1 ZINC000409037536 1071822818 /nfs/dbraw/zinc/82/28/18/1071822818.db2.gz CXGHKBSAMMRPOO-UHFFFAOYSA-N -2 0 581.301 5.687 40 30 KKEBRL Cc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000409297283 1071949437 /nfs/dbraw/zinc/94/94/37/1071949437.db2.gz TZVXSAHXFPOLQY-UHFFFAOYSA-N -2 0 580.984 6.149 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccc(C(=O)[O-])cc2)c1 ZINC000409066931 1071998606 /nfs/dbraw/zinc/99/86/06/1071998606.db2.gz DQENTTKNZJRDTP-UHFFFAOYSA-N -2 0 571.670 6.124 40 30 KKEBRL O=C([O-])CN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)C2=C1CCCC2=O ZINC000409076104 1072055772 /nfs/dbraw/zinc/05/57/72/1072055772.db2.gz XUXNEAMNVKBBJF-UHFFFAOYSA-N -2 0 535.980 5.115 40 30 KKEBRL COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409075902 1072056284 /nfs/dbraw/zinc/05/62/84/1072056284.db2.gz VDNVJVYXTHAHSL-UHFFFAOYSA-N -2 0 666.565 6.505 40 30 KKEBRL COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1C(C)C ZINC000409303272 1072056818 /nfs/dbraw/zinc/05/68/18/1072056818.db2.gz HVNBMPGUGKETGW-UHFFFAOYSA-N -2 0 565.582 6.043 40 30 KKEBRL CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC(=O)[O-] ZINC000409075389 1072061860 /nfs/dbraw/zinc/06/18/60/1072061860.db2.gz XZZCGPWRPHGTSK-UHFFFAOYSA-N -2 0 618.521 5.472 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409074883 1072065243 /nfs/dbraw/zinc/06/52/43/1072065243.db2.gz NQNCRZOMFAHYKA-HZHRSRAPSA-N -2 0 575.017 5.719 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(C(=O)[O-])cc2)c(Br)c1 ZINC000409072535 1072081862 /nfs/dbraw/zinc/08/18/62/1072081862.db2.gz SNSOJPVSCZGLHL-UHFFFAOYSA-N -2 0 636.539 6.497 40 30 KKEBRL O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C2=C1CCCC2=O ZINC000409071752 1072086036 /nfs/dbraw/zinc/08/60/36/1072086036.db2.gz PURGCOWVMPMERQ-UHFFFAOYSA-N -2 0 673.354 6.377 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409070690 1072094474 /nfs/dbraw/zinc/09/44/74/1072094474.db2.gz DPRKCDWTYQBBCD-UHFFFAOYSA-N -2 0 636.539 6.497 40 30 KKEBRL CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409069905 1072099108 /nfs/dbraw/zinc/09/91/08/1072099108.db2.gz BLCAJRUWCHTRLW-UHFFFAOYSA-N -2 0 601.696 6.133 40 30 KKEBRL COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409068488 1072111773 /nfs/dbraw/zinc/11/17/73/1072111773.db2.gz GOMZPKKREZSFMK-UHFFFAOYSA-N -2 0 601.696 6.133 40 30 KKEBRL CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409068284 1072112210 /nfs/dbraw/zinc/11/22/10/1072112210.db2.gz IJMZSJDQEHDACH-UHFFFAOYSA-N -2 0 727.592 6.737 40 30 KKEBRL CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000409314583 1072141989 /nfs/dbraw/zinc/14/19/89/1072141989.db2.gz LLGVWXKXRJENSI-CYBMUJFWSA-N -2 0 538.354 5.211 40 30 KKEBRL O=C([O-])CN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C2=C1CCCC2=O ZINC000409078463 1072146534 /nfs/dbraw/zinc/14/65/34/1072146534.db2.gz IGGICOOEIBLYFJ-UHFFFAOYSA-N -2 0 659.327 5.987 40 30 KKEBRL C#CCOc1ccc(Br)cc1C(c1c(=O)[nH][n-]c1-c1ccc(C)cc1)c1c(=O)[nH][n-]c1-c1ccc(C)cc1 ZINC000409367880 1072667663 /nfs/dbraw/zinc/66/76/63/1072667663.db2.gz NDYCBLRCYVJQJA-UHFFFAOYSA-N -2 0 569.459 6.450 40 30 KKEBRL [O-]c1c(Cl)cc(Cl)cc1/C=N\N=c1/[nH][nH]/c(=N\N=C/c2cc(Cl)cc(Cl)c2[O-])c2ccccc21 ZINC000004946466 552490294 /nfs/dbraw/zinc/49/02/94/552490294.db2.gz WAQIATXYLWKENY-WYFABWFGSA-N -2 0 536.206 5.390 40 30 KKEBRL [O-]c1c(Br)cc(Br)cc1/C=N/N=C\c1cc(Br)cc(Br)c1[O-] ZINC000005159172 552494215 /nfs/dbraw/zinc/49/42/15/552494215.db2.gz KGBGZCIYGGUQKO-WMXOHYAGSA-N -2 0 555.846 5.601 40 30 KKEBRL Cc1cc(OP(=O)([O-])[O-])cc(C(C)C)c1/C(c1ccccc1C(=O)[O-])=C1/C(C)=CC(=O)C=C1C(C)C ZINC000031719492 553861840 /nfs/dbraw/zinc/86/18/40/553861840.db2.gz XTACPXFWJWEOOF-RFBIWTDZSA-N -3 0 510.523 6.201 40 30 KKEBRL Cc1cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000059250154 554387195 /nfs/dbraw/zinc/38/71/95/554387195.db2.gz HDZRKQQZNOQNAD-RWPZCVJISA-N -2 0 515.547 6.301 40 30 KKEBRL Cc1cc(NN=Cc2cc(Cl)cc(Cl)c2[O-])nc(-c2cc(Br)cc(Br)c2[O-])n1 ZINC000100506615 554407812 /nfs/dbraw/zinc/40/78/12/554407812.db2.gz WFPGKPRXFDQGKU-HCGXMYGOSA-N -2 0 547.034 6.141 40 30 KKEBRL CCCCCCCOc1ccc(C(=O)[O-])cc1S(=O)(=O)c1cc(C(=O)[O-])ccc1OCCCCCCC ZINC000059663770 554421778 /nfs/dbraw/zinc/42/17/78/554421778.db2.gz RGEGWGAGXOSUPF-UHFFFAOYSA-N -2 0 534.671 6.614 40 30 KKEBRL 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)[N-]C6=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000059690860 554424931 /nfs/dbraw/zinc/42/49/31/554424931.db2.gz OOLSLFDWEBYNOT-HWLKAUGTSA-N -2 0 626.860 7.514 40 30 KKEBRL 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)[N-]C6=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000101262635 554697738 /nfs/dbraw/zinc/69/77/38/554697738.db2.gz OOLSLFDWEBYNOT-UKKCHEROSA-N -2 0 626.860 7.514 40 30 KKEBRL Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2cc(Br)cc(Br)c2[O-])c(C)c1 ZINC000102980428 555187331 /nfs/dbraw/zinc/18/73/31/555187331.db2.gz VWNLSNIHAFQEME-BHGWPJFGSA-N -2 0 598.273 5.689 40 30 KKEBRL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1cn(-c2ccccc2)nc1-c1cccs1 ZINC000102980617 555187565 /nfs/dbraw/zinc/18/75/65/555187565.db2.gz ZUIADDRZLWVFME-LQKURTRISA-N -2 0 588.627 5.454 40 30 KKEBRL C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C(=O)[O-])[C@@H](CC[C@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118917214 560045350 /nfs/dbraw/zinc/04/53/50/560045350.db2.gz FTGKHGAVFGGOMW-LYLWMGAQSA-N -3 0 516.675 5.219 40 30 biogenic,in-vitro KKEBRL CCCCCCCCCCCCCCCc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccccc1 ZINC000104099266 571373683 /nfs/dbraw/zinc/37/36/83/571373683.db2.gz SWBGNDOCSFNDKL-STYQFXNPSA-N -2 0 554.757 8.270 40 30 KKEBRL [O-]/N=C(\Cc1nc2cc(Cl)c(Cl)cc2nc1C/C(=N\[O-])c1cccc2ccccc21)c1cccc2ccccc21 ZINC000104241385 571377690 /nfs/dbraw/zinc/37/76/90/571377690.db2.gz XGAXJFRCSPWSHO-RIGUPBQNSA-N -2 0 565.460 8.085 40 30 KKEBRL Cc1cc(Cl)ccc1NC(=O)/C(CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N/[O-] ZINC000104298139 571378574 /nfs/dbraw/zinc/37/85/74/571378574.db2.gz UPXPIERXACQVAL-RZZXXWLPSA-N -2 0 518.953 5.411 40 30 KKEBRL [O-]c1c(Br)cc(/N=C/c2cc(Br)cc(Br)c2[O-])cc1Br ZINC000109952447 571430295 /nfs/dbraw/zinc/43/02/95/571430295.db2.gz XBNQMIKLLLUCLJ-BLLMUTORSA-N -2 0 528.820 5.898 40 30 KKEBRL O=C([O-])c1ccc(Cn2cc(/C=C3\SC(=Nc4ccccc4)N(Cc4ccc(C(=O)[O-])cc4)C3=O)c3ccccc32)o1 ZINC000408542245 572210047 /nfs/dbraw/zinc/21/00/47/572210047.db2.gz KCFHWKKFIPHMJM-OYWUEAQQSA-N -2 0 577.618 6.483 40 30 KKEBRL C=C(C)[C@H]1CC[C@@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](OC(=O)c6ccccc6C(=O)[O-])C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253501198 572294573 /nfs/dbraw/zinc/29/45/73/572294573.db2.gz MONAOJUXJOXWQB-ZDGMZGLWSA-N -2 0 738.962 10.123 40 30 biogenic,in-vitro KKEBRL CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1OCC ZINC000106897391 1069715483 /nfs/dbraw/zinc/71/54/83/1069715483.db2.gz CHLZZPFXWVLEKK-LJHSQQLNSA-N -2 0 523.673 5.342 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408845888 1070052655 /nfs/dbraw/zinc/05/26/55/1070052655.db2.gz MBYUQONEFMWTPT-XSFVSMFZSA-N -2 0 567.450 5.830 40 30 KKEBRL COc1ccc(/N=C2\S/C(=C\c3cc(Cl)c([O-])c(Cl)c3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408931702 1070244668 /nfs/dbraw/zinc/24/46/68/1070244668.db2.gz PEFQFTITJJZOPD-IHBPUYGKSA-N -2 0 529.401 6.210 40 30 KKEBRL CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408933179 1070264769 /nfs/dbraw/zinc/26/47/69/1070264769.db2.gz IEAFYQJBECUGFL-MIIRIJQRSA-N -2 0 638.698 6.874 40 30 KKEBRL CCOc1cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408936608 1070277165 /nfs/dbraw/zinc/27/71/65/1070277165.db2.gz PHXQHPMSLAKQST-FZKMWRQBSA-N -2 0 625.497 6.365 40 30 KKEBRL Cc1c(N=C2S/C(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)C(=O)N2C)cccc1C(=O)[O-] ZINC000408960614 1070325623 /nfs/dbraw/zinc/32/56/23/1070325623.db2.gz NFWMAYCOGMTOPO-VQYBWQHUSA-N -2 0 502.548 5.204 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408903671 1070903428 /nfs/dbraw/zinc/90/34/28/1070903428.db2.gz VXSLCTIYNLHWFE-OEAKJJBVSA-N -2 0 591.414 5.130 40 30 KKEBRL COc1cc(/C=C2\SC(=Nc3cc(C(=O)[O-])ccc3C)N(C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408965148 1071415789 /nfs/dbraw/zinc/41/57/89/1071415789.db2.gz HBGFCRKDSBVZNV-JYEWVVPYSA-N -2 0 532.574 5.213 40 30 KKEBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)[C@H]1C=CC=C(OS(=O)(=O)c2ccccc2)C1 ZINC000408736868 1071553957 /nfs/dbraw/zinc/55/39/57/1071553957.db2.gz AGBUWCACRFGXGU-DEOSSOPVSA-N -2 0 594.693 6.083 40 30 KKEBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)[C@H]1C=CC=C[C@H]1OS(=O)(=O)c1ccccc1 ZINC000408736907 1071554438 /nfs/dbraw/zinc/55/44/38/1071554438.db2.gz CLYWVOZQHPKRBI-WUFINQPMSA-N -2 0 594.693 5.734 40 30 KKEBRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(C=Nn3c(=O)c4ccccc4nc3-c3cccc(C(F)(F)F)c3)o2)c1 ZINC000409280816 1071763944 /nfs/dbraw/zinc/76/39/44/1071763944.db2.gz LAHHINFSSNEVBZ-UHFFFAOYSA-N -2 0 547.445 5.621 40 30 KKEBRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(C=Nn3c(=O)c4ccccc4nc3-c3cc4cc(Cl)ccc4o3)o2)c1 ZINC000409288952 1071922343 /nfs/dbraw/zinc/92/23/43/1071922343.db2.gz CZOVISGNKPIDMR-UHFFFAOYSA-N -2 0 553.914 6.002 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c(OCC(=O)[O-])c(Cl)c1 ZINC000409066755 1072001845 /nfs/dbraw/zinc/00/18/45/1072001845.db2.gz BITSTIYKLDCGLY-UHFFFAOYSA-N -2 0 564.462 5.617 40 30 KKEBRL O=C([O-])CN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2OCc2ccc(C(=O)[O-])cc2)C2=C1CCCC2=O ZINC000409075228 1072063456 /nfs/dbraw/zinc/06/34/56/1072063456.db2.gz PZNWBTLABNAJRB-UHFFFAOYSA-N -2 0 580.431 5.224 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)c(OCc2ccc(C(=O)[O-])cc2)c(Br)c1 ZINC000409071538 1072088765 /nfs/dbraw/zinc/08/87/65/1072088765.db2.gz GXRDFYYVICUXIC-UHFFFAOYSA-N -2 0 729.462 7.649 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409133315 1072500235 /nfs/dbraw/zinc/50/02/35/1072500235.db2.gz QEHFOOQCQASXCK-WGOQTCKBSA-N -2 0 614.651 5.160 40 30 KKEBRL O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc1-2 ZINC000000843838 551547751 /nfs/dbraw/zinc/54/77/51/551547751.db2.gz BEYCXMFNXYGUFY-UHFFFAOYSA-N -3 0 574.467 5.802 40 30 KKEBRL COc1cc(/C=N/c2ccc([O-])c(-c3nc4ccccc4o3)c2)c(Br)c(Br)c1[O-] ZINC000003139206 552294208 /nfs/dbraw/zinc/29/42/08/552294208.db2.gz MBLLRFAVWUGQJA-YSURURNPSA-N -2 0 518.161 6.190 40 30 KKEBRL O=C([O-])c1ccccc1C(c1cc(I)c([O-])c(I)c1)=C1C=C(I)C(=O)C(I)=C1 ZINC000008214581 552984522 /nfs/dbraw/zinc/98/45/22/552984522.db2.gz KVFPRLVRGPLMDH-UHFFFAOYSA-N -2 0 821.912 6.322 40 30 aggregator KKEBRL CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](COP(=O)([O-])[O-])NC(=O)CCCCCCC ZINC000072399569 553651174 /nfs/dbraw/zinc/65/11/74/553651174.db2.gz VSSNYUXSRXINIP-FGQHXKCXSA-N -2 0 505.677 6.559 40 30 in-vitro KKEBRL O=C(Nc1ccc2cc3ccccc3cc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C([O-])=N/[O-] ZINC000073224986 553652327 /nfs/dbraw/zinc/65/23/27/553652327.db2.gz JUVWQWOADPQPFM-UHFFFAOYSA-N -2 0 580.325 7.089 40 30 KKEBRL CC(C)(C)OC(=O)N=c1[n-]c(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)[O-])cs1 ZINC000100018537 554181662 /nfs/dbraw/zinc/18/16/62/554181662.db2.gz ZPHOMRQKQWKQGP-TZHWMEPESA-N -2 0 529.618 6.288 40 30 KKEBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(-c2ccc(N=Cc3c(C)[n-]n(-c4ccccc4)c3=O)cc2)cc1 ZINC000100033890 554187713 /nfs/dbraw/zinc/18/77/13/554187713.db2.gz HEWZSJKOSTUGKN-JTOYJDTJSA-N -2 0 552.638 7.254 40 30 KKEBRL Cc1cc(C(c2ccc(Nc3ccc(S(=O)(=O)[O-])cc3)cc2)=C2C=CC(=[NH+]c3ccc(S(=O)(=O)[O-])cc3)C=C2)cc(S(=O)(=O)[O-])c1N ZINC000049775513 554325981 /nfs/dbraw/zinc/32/59/81/554325981.db2.gz WXESCRGMRLUOGU-UHFFFAOYSA-N -2 0 693.781 5.762 40 30 in-vitro KKEBRL C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000059136346 554382524 /nfs/dbraw/zinc/38/25/24/554382524.db2.gz MHIJZFRUMAFMMS-RCCKNPSSSA-N -2 0 516.550 5.503 40 30 KKEBRL O=C([O-])c1ccccc1C(=O)Nc1cccc(/C=C\C(=O)c2cccc(NC(=O)c3ccccc3C(=O)[O-])c2)c1 ZINC000059297278 554388072 /nfs/dbraw/zinc/38/80/72/554388072.db2.gz RVBNVFZUYRUYSH-NXVVXOECSA-N -2 0 534.524 5.484 40 30 KKEBRL Cc1cc2nc(-c3cccc(/N=C/c4cc(Cc5ccccc5Cl)cc([N+](=O)[O-])c4[O-])c3[O-])oc2cc1C ZINC000100936355 554530482 /nfs/dbraw/zinc/53/04/82/554530482.db2.gz GTPPUUSDNILDOK-IBBHUPRXSA-N -2 0 527.964 7.426 40 30 KKEBRL O=C(C=Cc1cccc(NN=C2C(=O)C(S(=O)(=O)[O-])=Cc3cc(S(=O)(=O)[O-])ccc32)c1)c1ccccc1 ZINC000068563907 554539098 /nfs/dbraw/zinc/53/90/98/554539098.db2.gz USIJEEKKTMOYFX-MGPLCOBDSA-N -2 0 538.559 5.350 40 30 KKEBRL CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1OCC ZINC000101014770 554559036 /nfs/dbraw/zinc/55/90/36/554559036.db2.gz IAIGDUUGLPRBQG-WKSXIXGESA-N -2 0 523.673 5.344 40 30 KKEBRL CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)cc1OC ZINC000101015121 554559524 /nfs/dbraw/zinc/55/95/24/554559524.db2.gz CQOSGJANHCQAQU-ZRWQFTNJSA-N -2 0 557.690 6.625 40 30 KKEBRL CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)cc1OCC ZINC000101015303 554560066 /nfs/dbraw/zinc/56/00/66/554560066.db2.gz IWAMSPVBKQVJQH-MJDKSPQASA-N -2 0 571.717 7.015 40 30 KKEBRL COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc5ccccc5c4S(=O)(=O)[O-])c3=O)n2)cc1 ZINC000101373926 554745764 /nfs/dbraw/zinc/74/57/64/554745764.db2.gz JOLMDMGFPZHBIP-FSRJSHLRSA-N -2 0 583.651 5.438 40 30 KKEBRL C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C(=O)[O-])[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253529535 560038155 /nfs/dbraw/zinc/03/81/55/560038155.db2.gz FTGKHGAVFGGOMW-ODWGLKSESA-N -3 0 516.675 5.219 40 30 biogenic,in-vitro KKEBRL [O-]c1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(Br)c4[O-])ccc3o2)cc1Br ZINC000109502513 571429287 /nfs/dbraw/zinc/42/92/87/571429287.db2.gz XWWYZNXZGBHQJB-PGGKNCGUSA-N -2 0 567.031 6.944 40 30 KKEBRL [O-]c1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Br)c4[O-])ccc3o2)cc1Br ZINC000109502531 571429304 /nfs/dbraw/zinc/42/93/04/571429304.db2.gz WRFBRDVBIRYXHT-PGGKNCGUSA-N -2 0 522.580 6.835 40 30 KKEBRL O=C([O-])[C@@H](CCCNC(=NC(=O)OCc1ccccc1)[N-]C(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000150358638 571463626 /nfs/dbraw/zinc/46/36/26/571463626.db2.gz SLWMVWWEOHTNTR-JGCGQSQUSA-N -2 0 664.715 5.967 40 30 KKEBRL [O-]c1c(Cl)cc(Cl)cc1/C=N/CCN1CCN(CC/N=C\c2cc(Cl)cc(Cl)c2[O-])C1c1cc(Cl)cc(Cl)c1[O-] ZINC000150378951 571466721 /nfs/dbraw/zinc/46/67/21/571466721.db2.gz GAMAWIUGBSTWPX-UNAVRMPQSA-N -3 0 665.232 7.578 40 30 KKEBRL COc1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000150472762 571510220 /nfs/dbraw/zinc/51/02/20/571510220.db2.gz REXNSXSIONPWPP-HCIQABOGSA-N -2 0 644.443 5.266 40 30 KKEBRL COc1cc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000150670086 571528737 /nfs/dbraw/zinc/52/87/37/571528737.db2.gz ATNAAZUNATUCJV-XUJWHERVSA-N -2 0 629.090 7.128 40 30 KKEBRL CC1(C)[C@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000245190533 572201621 /nfs/dbraw/zinc/20/16/21/572201621.db2.gz OBZHEBDUNPOCJG-STEATKPOSA-N -2 0 570.767 6.828 40 30 KKEBRL C=CCc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(OCC)c1OCc1ccc(I)cc1 ZINC000408603969 572273786 /nfs/dbraw/zinc/27/37/86/572273786.db2.gz HXJUKOBVKOVADX-DHZHZOJOSA-N -2 0 575.359 5.277 40 30 KKEBRL COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000408606832 572275043 /nfs/dbraw/zinc/27/50/43/572275043.db2.gz QXVWACVTJSDWIE-DHINHOHASA-N -2 0 579.635 5.077 40 30 KKEBRL C=C(C)[C@@H]1CC[C@@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](OC(=O)c6ccccc6C(=O)[O-])C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253501196 572294561 /nfs/dbraw/zinc/29/45/61/572294561.db2.gz MONAOJUXJOXWQB-JYGNFHMPSA-N -2 0 738.962 10.123 40 30 biogenic,in-vitro KKEBRL O=P([O-])([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000059629027 1069680200 /nfs/dbraw/zinc/68/02/00/1069680200.db2.gz CPRNWMZKNOIIML-UHFFFAOYSA-N -2 0 500.041 5.131 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408846724 1070054474 /nfs/dbraw/zinc/05/44/74/1070054474.db2.gz KSXVQOSCLOBCCD-WGOQTCKBSA-N -2 0 554.599 5.374 40 30 KKEBRL COc1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408916976 1070206207 /nfs/dbraw/zinc/20/62/07/1070206207.db2.gz JWHIKLADGNHMSQ-XUJWHERVSA-N -2 0 629.090 7.128 40 30 KKEBRL C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000256989999 1070953513 /nfs/dbraw/zinc/95/35/13/1070953513.db2.gz YJEJKUQEXFSVCJ-VGDGRGRQSA-N -2 0 584.838 8.141 40 30 KKEBRL CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)cc1OCC ZINC000110708447 1071243321 /nfs/dbraw/zinc/24/33/21/1071243321.db2.gz FGLULUZVDRQZBE-OYKKKHCWSA-N -2 0 557.690 6.627 40 30 KKEBRL CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409066544 1072002235 /nfs/dbraw/zinc/00/22/35/1072002235.db2.gz NKFATPQGQVTZIQ-UHFFFAOYSA-N -2 0 624.484 5.623 40 30 KKEBRL O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)C2=C1CCCC2=O ZINC000409065427 1072010005 /nfs/dbraw/zinc/01/00/05/1072010005.db2.gz LQFDLNZWIGJXQS-UHFFFAOYSA-N -2 0 584.452 6.159 40 30 KKEBRL C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCC(=O)[O-] ZINC000409063450 1072020707 /nfs/dbraw/zinc/02/07/07/1072020707.db2.gz KZGUWHJEFVWVMA-UHFFFAOYSA-N -2 0 565.663 5.047 40 30 KKEBRL CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409075917 1072056125 /nfs/dbraw/zinc/05/61/25/1072056125.db2.gz ZDQNIDWEAAFNNS-UHFFFAOYSA-N -2 0 638.511 6.013 40 30 KKEBRL O=C([O-])CN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)C2=C1CCCC2=O ZINC000409074522 1072067210 /nfs/dbraw/zinc/06/72/10/1072067210.db2.gz MPYIUFHOFXILHK-UHFFFAOYSA-N -2 0 570.425 5.769 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409073409 1072075684 /nfs/dbraw/zinc/07/56/84/1072075684.db2.gz MWHAMKJDRKTTND-UHFFFAOYSA-N -2 0 650.566 6.887 40 30 KKEBRL Cc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000409312355 1072163805 /nfs/dbraw/zinc/16/38/05/1072163805.db2.gz KZBDTEQPQDEFTQ-UHFFFAOYSA-N -2 0 591.462 5.893 40 30 KKEBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(OCc3ccccc3C#N)c(Br)c2)cc1 ZINC000409367640 1072669937 /nfs/dbraw/zinc/66/99/37/1072669937.db2.gz GUVDUKCJTILHGK-UHFFFAOYSA-N -2 0 646.545 7.888 40 30 KKEBRL [O-]/N=C(\Cc1nc2cc(Cl)c(Cl)cc2nc1C/C(=N/[O-])c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000018010405 553601418 /nfs/dbraw/zinc/60/14/18/553601418.db2.gz XVSAUVSDAKPRKW-QXLZFTBOSA-N -2 0 534.230 7.085 40 30 KKEBRL CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000100928172 554525321 /nfs/dbraw/zinc/52/53/21/554525321.db2.gz MJCFRRXSLJSTLQ-LERSRRNTSA-N -2 0 532.574 5.295 40 30 KKEBRL CCn1c2ccccc2c([O-])c(/C(C)=N/c2ccc(-c3ccc(/N=C(\C)c4c([O-])c5ccccc5n(CC)c4=O)cc3)cc2)c1=O ZINC000101161134 554659793 /nfs/dbraw/zinc/65/97/93/554659793.db2.gz ZSRNVAWPLFHLIG-DBMXBCQFSA-N -2 0 610.714 7.716 40 30 KKEBRL COc1ccc(-c2nn(-c3ccccc3)cc2CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000102982333 555188453 /nfs/dbraw/zinc/18/84/53/555188453.db2.gz KCCVWCRHLHEVTA-FDAWAROLSA-N -2 0 612.624 5.401 40 30 KKEBRL COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2cc(Br)c([O-])c(Br)c2)cc1 ZINC000102983333 555189234 /nfs/dbraw/zinc/18/92/34/555189234.db2.gz UOWLZBOKOLFDKY-FOKLQQMPSA-N -2 0 600.245 5.081 40 30 KKEBRL CCCCCCCCCCCCCCCc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccccc1 ZINC000104099272 571373689 /nfs/dbraw/zinc/37/36/89/571373689.db2.gz SWBGNDOCSFNDKL-RIVQKQIMSA-N -2 0 554.757 8.270 40 30 KKEBRL [O-]c1cc(Br)c(/N=C/c2cc(Br)cc(Br)c2[O-])c(Br)c1 ZINC000105981708 571409798 /nfs/dbraw/zinc/40/97/98/571409798.db2.gz HVNBWNMIKKAAGY-BLLMUTORSA-N -2 0 528.820 5.898 40 30 KKEBRL Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNc1ccccc1C(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CNc1ccccc1C(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150341373 571458174 /nfs/dbraw/zinc/45/81/74/571458174.db2.gz VODCPHQNSSATST-HJTNQMAYSA-N -2 0 756.808 8.700 40 30 KKEBRL Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2cc(I)cc(I)c2[O-])cc1 ZINC000150380365 571466913 /nfs/dbraw/zinc/46/69/13/571466913.db2.gz BTVJFOFHYDRJCH-FSJBWODESA-N -2 0 618.234 5.461 40 30 KKEBRL CCCCCCCCCCCCC[C@H](CC(=O)[O-])[C@@H](CCCCCCCCCCCC)CCC(=O)[O-] ZINC000223752592 571538258 /nfs/dbraw/zinc/53/82/58/571538258.db2.gz ACLGMCDVRHAMKR-XZWHSSHBSA-N -2 0 510.844 10.570 40 30 KKEBRL O=C([O-])c1ccc(CN2C(=O)/C(=C/c3cccn3-c3cccc(C(=O)[O-])c3)SC2=Nc2ccccc2)cc1 ZINC000254494608 572302835 /nfs/dbraw/zinc/30/28/35/572302835.db2.gz WNDTVRNCPWPHSD-UQCIMEKRSA-N -2 0 523.570 5.678 40 30 KKEBRL CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1OCC ZINC000106897387 1069715384 /nfs/dbraw/zinc/71/53/84/1069715384.db2.gz CHLZZPFXWVLEKK-VVZOCFDXSA-N -2 0 523.673 5.342 40 30 KKEBRL C=CCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OC ZINC000108423320 1069720389 /nfs/dbraw/zinc/72/03/89/1069720389.db2.gz VRPUKKHYTOKLGY-UHFFFAOYSA-N -2 0 522.605 5.840 40 30 KKEBRL COc1cccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)c1OCC#N ZINC000108423455 1069722142 /nfs/dbraw/zinc/72/21/42/1069722142.db2.gz BNLKTAPNOBZFHR-UHFFFAOYSA-N -2 0 521.577 5.177 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408781831 1069917131 /nfs/dbraw/zinc/91/71/31/1069917131.db2.gz FCKPJLATKSMGKZ-OEAKJJBVSA-N -2 0 575.415 5.430 40 30 KKEBRL COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408795343 1069928014 /nfs/dbraw/zinc/92/80/14/1069928014.db2.gz LNZJUYYIPKNLKK-HCIQABOGSA-N -2 0 552.992 5.558 40 30 KKEBRL CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)cc1OC ZINC000110708695 1071244052 /nfs/dbraw/zinc/24/40/52/1071244052.db2.gz CQOSGJANHCQAQU-GHRPQRKGSA-N -2 0 557.690 6.625 40 30 KKEBRL COc1ccc(/N=C2\S/C(=C\c3cc(Cl)cc(Br)c3[O-])C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408932052 1071254279 /nfs/dbraw/zinc/25/42/79/1071254279.db2.gz SMZNMRMLPMUVRW-WPDXGQDKSA-N -2 0 573.852 6.319 40 30 KKEBRL N=C(/N=C\c1cc(Cl)cc(Cl)c1[O-])NS(=O)(=O)c1ccc(/N=C\c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000008642446 1071311487 /nfs/dbraw/zinc/31/14/87/1071311487.db2.gz UJYUSPFQFLYBFL-WYFABWFGSA-N -2 0 560.246 5.794 40 30 KKEBRL CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000408967808 1071464381 /nfs/dbraw/zinc/46/43/81/1071464381.db2.gz VAEPPCJZZJHBIX-HRUMIUIVSA-N -2 0 532.574 5.295 40 30 KKEBRL C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408987261 1071481719 /nfs/dbraw/zinc/48/17/19/1071481719.db2.gz FKTWIHHXOKLZTC-OYKKKHCWSA-N -2 0 575.017 5.719 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409065649 1072007061 /nfs/dbraw/zinc/00/70/61/1072007061.db2.gz KAHLFBUNWYVGKM-AJBULDERSA-N -2 0 632.669 6.336 40 30 KKEBRL COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)cc21 ZINC000409307027 1072005178 /nfs/dbraw/zinc/00/51/78/1072005178.db2.gz ROYPTPZUYQUVSC-UHFFFAOYSA-N -2 0 549.495 5.357 40 30 KKEBRL CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409064500 1072014705 /nfs/dbraw/zinc/01/47/05/1072014705.db2.gz CZKQXTSVJBGZHG-UHFFFAOYSA-N -2 0 694.619 7.285 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409064040 1072017105 /nfs/dbraw/zinc/01/71/05/1072017105.db2.gz BEPYXKGLOJXASQ-YDZHTSKRSA-N -2 0 546.963 5.021 40 30 KKEBRL COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409073729 1072073281 /nfs/dbraw/zinc/07/32/81/1072073281.db2.gz ICPKEEWVSRVHLQ-UHFFFAOYSA-N -2 0 580.033 5.514 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409072728 1072081355 /nfs/dbraw/zinc/08/13/55/1072081355.db2.gz KSGDLWKAUGNLHO-KGENOOAVSA-N -2 0 546.963 5.021 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)c(OCc2ccc(C(=O)[O-])cc2)c(Br)c1 ZINC000409070413 1072096244 /nfs/dbraw/zinc/09/62/44/1072096244.db2.gz XITZDPUAYFAEAG-UHFFFAOYSA-N -2 0 715.435 7.259 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccc(C(=O)[O-])cc2)c1 ZINC000409068902 1072107847 /nfs/dbraw/zinc/10/78/47/1072107847.db2.gz KDKKWMLGPMRSND-UHFFFAOYSA-N -2 0 557.643 5.734 40 30 KKEBRL CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1C ZINC000409312954 1072154792 /nfs/dbraw/zinc/15/47/92/1072154792.db2.gz OPGUAQODGLVMAB-UHFFFAOYSA-N -2 0 565.424 5.188 40 30 KKEBRL C#CCn1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccccc21 ZINC000409372255 1072646058 /nfs/dbraw/zinc/64/60/58/1072646058.db2.gz MHBIVOJLVFXYRB-UHFFFAOYSA-N -2 0 513.601 6.263 40 30 KKEBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2cn(Cc3ccccc3C#N)c3ccccc23)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409367993 1072666668 /nfs/dbraw/zinc/66/66/68/1072666668.db2.gz PJZDROJSXQSDSL-UHFFFAOYSA-N -2 0 590.687 7.550 40 30 KKEBRL COc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000409386712 1072684453 /nfs/dbraw/zinc/68/44/53/1072684453.db2.gz WWIWSKSUBQQCHE-BRVXSDBNSA-N -2 0 584.606 6.068 40 30 KKEBRL CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC001531254839 1073008017 /nfs/dbraw/zinc/00/80/17/1073008017.db2.gz LLGVWXKXRJENSI-NSCUCBQXSA-N -2 0 538.354 5.211 40 30 KKEBRL CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC001531254840 1073008093 /nfs/dbraw/zinc/00/80/93/1073008093.db2.gz LLGVWXKXRJENSI-PKCARXMOSA-N -2 0 538.354 5.211 40 30 KKEBRL CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1C ZINC001531340462 1073126960 /nfs/dbraw/zinc/12/69/60/1073126960.db2.gz ALAAVZGEEFRJAM-JTMUHXODSA-N -2 0 565.424 5.359 40 30 KKEBRL Cc1ccc2nc(-c3ccc(/N=C/c4cc(Cl)cc(I)c4[O-])cc3[O-])oc2c1 ZINC000003184692 552301139 /nfs/dbraw/zinc/30/11/39/552301139.db2.gz LTKIBVQVYSGERF-YSURURNPSA-N -2 0 504.711 6.223 40 30 KKEBRL O=C([O-])[C@@H](CCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000098001187 554051821 /nfs/dbraw/zinc/05/18/21/554051821.db2.gz BYQVEQYTWUHPBA-RXMQYKEDSA-N -3 0 802.294 6.726 40 30 KKEBRL CCCCCCCCCCCCc1ccc(N=Nc2c(C)[n-]n(-c3cc(Cl)c(S(=O)(=O)[O-])cc3Cl)c2=O)cc1 ZINC000100048512 554194102 /nfs/dbraw/zinc/19/41/02/554194102.db2.gz SIWFBKUKQZOOAO-ZDVLJFOBSA-N -2 0 595.593 8.579 40 30 KKEBRL CCOc1cc(/C=C2\CCC/C(=C/c3cc(Cl)c(OCC(=O)[O-])c(OCC)c3)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000100230653 554256469 /nfs/dbraw/zinc/25/64/69/554256469.db2.gz ZKQGVGIMRFHRDE-NCEWWTOFSA-N -2 0 579.429 5.938 40 30 KKEBRL CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1OCC ZINC000101014767 554559061 /nfs/dbraw/zinc/55/90/61/554559061.db2.gz IAIGDUUGLPRBQG-SAGAUJLNSA-N -2 0 523.673 5.344 40 30 KKEBRL CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1OCC ZINC000101015271 554559713 /nfs/dbraw/zinc/55/97/13/554559713.db2.gz IMCHWIUMUHBVPJ-XVLPRMFPSA-N -2 0 537.700 5.732 40 30 KKEBRL CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1OCC ZINC000101015272 554559754 /nfs/dbraw/zinc/55/97/54/554559754.db2.gz IMCHWIUMUHBVPJ-UQQRSYNHSA-N -2 0 537.700 5.732 40 30 KKEBRL CCOC(=O)c1ccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)[N-]c3ccccc3C(=O)[O-])c2C)cc1 ZINC000102980590 555187548 /nfs/dbraw/zinc/18/75/48/555187548.db2.gz NDZVEWSQJKYHPF-OCSSWDANSA-N -2 0 605.629 5.124 40 30 KKEBRL Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c(C)n1-c1ccc(C)cc1 ZINC000102980598 555187582 /nfs/dbraw/zinc/18/75/82/555187582.db2.gz GXRFRYWJFAHJSX-LQKURTRISA-N -2 0 547.593 5.256 40 30 KKEBRL Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000102980564 555187669 /nfs/dbraw/zinc/18/76/69/555187669.db2.gz QHUIRJIIRCBYNH-XODNFHPESA-N -2 0 603.444 5.400 40 30 KKEBRL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccc(Oc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000102982305 555188345 /nfs/dbraw/zinc/18/83/45/555188345.db2.gz PGKDORDWRWBNRF-WPWMEQJKSA-N -2 0 532.534 5.332 40 30 KKEBRL Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000103872623 571368312 /nfs/dbraw/zinc/36/83/12/571368312.db2.gz JCDAGIFVCMCCSM-HJZSEULOSA-N -2 0 551.624 6.295 40 30 KKEBRL [O-]/N=C(\Cc1nc2cc(Cl)c(Cl)cc2nc1C/C(=N/[O-])c1cccc2ccccc21)c1cccc2ccccc21 ZINC000104241381 571377696 /nfs/dbraw/zinc/37/76/96/571377696.db2.gz XGAXJFRCSPWSHO-PUGPZDGCSA-N -2 0 565.460 8.085 40 30 KKEBRL O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2cc(Cc3ccc(O)c(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])c3)ccc2O)c1 ZINC000150521931 571520165 /nfs/dbraw/zinc/52/01/65/571520165.db2.gz BNBLDBAMUPCALL-SLLOIGAGSA-N -2 0 686.269 6.942 40 30 KKEBRL CCCCCCCOc1ccc(C(c2c(C)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)c2c(C)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1 ZINC000163444447 571535331 /nfs/dbraw/zinc/53/53/31/571535331.db2.gz FJUWOJRCKFARPZ-UHFFFAOYSA-N -2 0 640.697 7.432 40 30 KKEBRL C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)[C@H](C)[C@H]3C=C ZINC000256504879 572305654 /nfs/dbraw/zinc/30/56/54/572305654.db2.gz KREANUBPTYTXIE-JRGCBEDISA-N -2 0 564.686 5.047 40 30 in-vitro KKEBRL C=CCOC(=O)c1cccc(-c2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[n-]n(-c4ccccc4)c3=O)o2)c1 ZINC000108423123 1069718587 /nfs/dbraw/zinc/71/85/87/1069718587.db2.gz VTEXVZGFTRVWRW-UHFFFAOYSA-N -2 0 586.648 6.869 40 30 KKEBRL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OCC#N ZINC000108423277 1069719222 /nfs/dbraw/zinc/71/92/22/1069719222.db2.gz WQBXXPPLDVFQLS-UHFFFAOYSA-N -2 0 535.604 5.567 40 30 KKEBRL C=CCOc1ccc(Br)cc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423250 1069719646 /nfs/dbraw/zinc/71/96/46/1069719646.db2.gz IKLYHIGETKSPDJ-UHFFFAOYSA-N -2 0 571.475 6.594 40 30 KKEBRL CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409067844 1070484778 /nfs/dbraw/zinc/48/47/78/1070484778.db2.gz QDRDWVYOUKXABM-UHFFFAOYSA-N -2 0 594.060 5.904 40 30 KKEBRL COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409074526 1070486763 /nfs/dbraw/zinc/48/67/63/1070486763.db2.gz MQOAOSRQZDHYFL-UHFFFAOYSA-N -2 0 636.141 6.786 40 30 KKEBRL Cc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000409294148 1070749287 /nfs/dbraw/zinc/74/92/87/1070749287.db2.gz NVNNASKLHRKEQU-UHFFFAOYSA-N -2 0 512.566 5.130 40 30 KKEBRL C=CCc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(OC)c1OCc1ccc(Br)cc1 ZINC000409335025 1070854686 /nfs/dbraw/zinc/85/46/86/1070854686.db2.gz YJWOWITZYLFHJM-JXMROGBWSA-N -2 0 514.332 5.045 40 30 KKEBRL O=C([O-])c1ccc(CN2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)S/C2=N/c2ccccc2)cc1 ZINC000408918485 1071132772 /nfs/dbraw/zinc/13/27/72/1071132772.db2.gz LBRVSFYFXQNMMG-BNFGDHFKSA-N -2 0 524.554 6.147 40 30 KKEBRL COc1ccc(/N=C2\S/C(=C\c3cccc(OC)c3OCc3cccc(C(=O)[O-])c3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408930922 1071156217 /nfs/dbraw/zinc/15/62/17/1071156217.db2.gz DVWOQQARYVOHNF-ZXWJANPTSA-N -2 0 624.671 6.483 40 30 KKEBRL CCCCCCCO[C@H]1C=CC=C[C@@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408737465 1071614107 /nfs/dbraw/zinc/61/41/07/1071614107.db2.gz RDQGWXOUAKIKMK-VMPREFPWSA-N -2 0 552.719 7.316 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408765561 1071723717 /nfs/dbraw/zinc/72/37/17/1071723717.db2.gz MDQHTDXTSQLXBT-LPYMAVHISA-N -2 0 654.311 6.192 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408785600 1071855882 /nfs/dbraw/zinc/85/58/82/1071855882.db2.gz HYQWYEJGJRQSFL-HZHRSRAPSA-N -2 0 516.937 5.012 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408782617 1071875593 /nfs/dbraw/zinc/87/55/93/1071875593.db2.gz XLJQUEUKWZGKJP-BUVRLJJBSA-N -2 0 560.990 5.411 40 30 KKEBRL CN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408796871 1071878086 /nfs/dbraw/zinc/87/80/86/1071878086.db2.gz QLQFAVALZBSXQC-CJLFFUEZSA-N -2 0 646.313 6.421 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(C(=O)[O-])cc2)cc1 ZINC000409065700 1072007520 /nfs/dbraw/zinc/00/75/20/1072007520.db2.gz KMYKITSACLQTED-UHFFFAOYSA-N -2 0 571.670 6.124 40 30 KKEBRL COc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409073470 1072076184 /nfs/dbraw/zinc/07/61/84/1072076184.db2.gz PTEYMBMFNPPSEG-UHFFFAOYSA-N -2 0 657.457 5.075 40 30 KKEBRL O=C([O-])CN1C2=C(C(=O)CCC2)C(c2cc(Cl)cc(Cl)c2OCc2ccc(C(=O)[O-])cc2)C2=C1CCCC2=O ZINC000409071252 1072090748 /nfs/dbraw/zinc/09/07/48/1072090748.db2.gz QEFZLTDLKYMPMI-UHFFFAOYSA-N -2 0 570.425 5.769 40 30 KKEBRL C=CCOc1ccc(Br)cc1C(c1c(=O)[nH][n-]c1-c1ccc(C)cc1)c1c(=O)[nH][n-]c1-c1ccc(C)cc1 ZINC000409369585 1072658421 /nfs/dbraw/zinc/65/84/21/1072658421.db2.gz PXNDZGICXPKWRP-UHFFFAOYSA-N -2 0 571.475 7.002 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409192183 1072857866 /nfs/dbraw/zinc/85/78/66/1072857866.db2.gz VIHQAFRBEDEHDL-WPWMEQJKSA-N -2 0 628.678 5.550 40 30 KKEBRL COc1cccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409239777 1073112837 /nfs/dbraw/zinc/11/28/37/1073112837.db2.gz QHJFPGMIMIXOKK-PAPAIQDPSA-N -2 0 532.574 5.050 40 30 KKEBRL [O-]/N=C(/Cc1nc2cc(Cl)c(Cl)cc2nc1C/C(=N/[O-])c1cccc2ccccc21)c1cccc2ccccc21 ZINC000005568005 552505168 /nfs/dbraw/zinc/50/51/68/552505168.db2.gz XGAXJFRCSPWSHO-KJLMGFARSA-N -2 0 565.460 8.085 40 30 KKEBRL Cc1cc(Cl)ccc1NC(=O)/C(CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N\[O-] ZINC000016958205 553585428 /nfs/dbraw/zinc/58/54/28/553585428.db2.gz UPXPIERXACQVAL-HRAIYFJJSA-N -2 0 518.953 5.411 40 30 KKEBRL O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2c(Br)cc([O-])cc2Br)c1[O-] ZINC000038162492 554273697 /nfs/dbraw/zinc/27/36/97/554273697.db2.gz DBDOHTONOYWUGR-FOKLQQMPSA-N -2 0 506.150 5.872 40 30 KKEBRL CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1OCC ZINC000101015270 554559717 /nfs/dbraw/zinc/55/97/17/554559717.db2.gz CHLZZPFXWVLEKK-ROWYINTESA-N -2 0 523.673 5.342 40 30 KKEBRL O=[N+]([O-])c1cc(Br)cc(/C=N/CCCCCC/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])c1[O-] ZINC000101667516 554822805 /nfs/dbraw/zinc/82/28/05/554822805.db2.gz JZKMJGFMFHYSTH-ASIDMNOUSA-N -2 0 572.210 5.538 40 30 KKEBRL C=C(C)[C@@H]1CC[C@@]2(COC(=O)CCC(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118914014 565198576 /nfs/dbraw/zinc/19/85/76/565198576.db2.gz KVBSNHACBJJCBD-CTIMTARRSA-N -2 0 642.874 7.829 40 30 biogenic,in-vitro KKEBRL C=C(C)[C@@H]1CC[C@@]2(COC(=O)CCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253501186 565213104 /nfs/dbraw/zinc/21/31/04/565213104.db2.gz KVBSNHACBJJCBD-PXCPRBFNSA-N -2 0 642.874 7.829 40 30 biogenic,in-vitro KKEBRL O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2cc(Br)c([O-])c(Br)c2)c1[O-] ZINC000109953723 571430331 /nfs/dbraw/zinc/43/03/31/571430331.db2.gz LNHOBNTXJYDHKA-YSURURNPSA-N -2 0 540.595 6.526 40 30 KKEBRL O=[N+]([O-])c1cc(Br)cc(/C=N/c2cc(Cc3ccc(O)c(/N=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])c3)ccc2O)c1[O-] ZINC000150351349 571462191 /nfs/dbraw/zinc/46/21/91/571462191.db2.gz AMYWTRKSHSQTGR-SLLOIGAGSA-N -2 0 686.269 6.942 40 30 KKEBRL CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)N/N=c2\sc3ccc(S(=O)(=O)[O-])cc3n2C)cc1C(=O)[O-] ZINC000150389016 571471299 /nfs/dbraw/zinc/47/12/99/571471299.db2.gz ADUYIQOMYWFWLL-MVJHLKBCSA-N -2 0 683.915 6.839 40 30 KKEBRL [O-]c1c(Br)cc(Br)cc1/C=N\c1ccc(Oc2ccc(/N=C\c3cc(Br)cc(Br)c3[O-])cc2)cc1 ZINC000150406540 571479624 /nfs/dbraw/zinc/47/96/24/571479624.db2.gz DUKADOPRWIQVPZ-ZCGSTTEMSA-N -2 0 724.041 9.441 40 30 KKEBRL [O-]c1cc(Br)c(/N=C/c2cc(I)cc(I)c2[O-])c(Br)c1 ZINC000150599671 571522511 /nfs/dbraw/zinc/52/25/11/571522511.db2.gz KURBSBMSZWAOBV-BLLMUTORSA-N -2 0 622.820 5.583 40 30 KKEBRL C=C(C)[C@@H]1CC[C@@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)[O-])C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253501197 572294563 /nfs/dbraw/zinc/29/45/63/572294563.db2.gz MONAOJUXJOXWQB-WZMDODODSA-N -2 0 738.962 10.123 40 30 biogenic,in-vitro KKEBRL C=CCOC(=O)c1ccc(-c2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[n-]n(-c4ccccc4)c3=O)o2)cc1 ZINC000108423060 1069717295 /nfs/dbraw/zinc/71/72/95/1069717295.db2.gz AQYLSCMJVMNPPB-UHFFFAOYSA-N -2 0 586.648 6.869 40 30 KKEBRL C=CCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OCC ZINC000108423256 1069719299 /nfs/dbraw/zinc/71/92/99/1069719299.db2.gz UKKKWMLSGBSSSC-UHFFFAOYSA-N -2 0 536.632 6.230 40 30 KKEBRL CN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(C(=O)[O-])cc3)c(I)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408794891 1069740703 /nfs/dbraw/zinc/74/07/03/1069740703.db2.gz UAEQGZPGIDXIRU-CJLFFUEZSA-N -2 0 740.313 6.105 40 30 KKEBRL COc1cc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000408917619 1071144546 /nfs/dbraw/zinc/14/45/46/1071144546.db2.gz YMYIUECHRZUFGN-XUJWHERVSA-N -2 0 673.541 7.237 40 30 KKEBRL CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000408962237 1071428263 /nfs/dbraw/zinc/42/82/63/1071428263.db2.gz XNJMWXUUGIDTMB-QAAICXCNSA-N -2 0 502.548 5.286 40 30 KKEBRL COc1ccc(N=C2S/C(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408960473 1071432934 /nfs/dbraw/zinc/43/29/34/1071432934.db2.gz LYXMZLWHTYCSQN-KCPFCXPRSA-N -2 0 594.645 6.475 40 30 KKEBRL CN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(I)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408787494 1071900736 /nfs/dbraw/zinc/90/07/36/1071900736.db2.gz AXCMRFYNNJXJNU-CJLFFUEZSA-N -2 0 693.313 6.263 40 30 KKEBRL CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(=O)[O-] ZINC000409066200 1072003261 /nfs/dbraw/zinc/00/32/61/1072003261.db2.gz KKCQARCGEMPWER-UHFFFAOYSA-N -2 0 665.521 5.314 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(C(=O)[O-])cc2)c(Br)c1 ZINC000409066262 1072003584 /nfs/dbraw/zinc/00/35/84/1072003584.db2.gz KRKUCFUKNNNAGC-UHFFFAOYSA-N -2 0 650.566 6.887 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)[O-])c(Br)c1 ZINC000409066002 1072005624 /nfs/dbraw/zinc/00/56/24/1072005624.db2.gz OGILUEGGMIUQEC-UHFFFAOYSA-N -2 0 574.468 5.073 40 30 KKEBRL C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409073988 1072070585 /nfs/dbraw/zinc/07/05/85/1072070585.db2.gz OXHKBXSKZLDEDY-UHFFFAOYSA-N -2 0 641.761 6.861 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(C(=O)[O-])cc2)c(Cl)c1 ZINC000409072116 1072084891 /nfs/dbraw/zinc/08/48/91/1072084891.db2.gz BJESPQNJDNMXLN-UHFFFAOYSA-N -2 0 592.088 6.387 40 30 KKEBRL COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409068808 1072109305 /nfs/dbraw/zinc/10/93/05/1072109305.db2.gz IPBXRHOMHSWIRF-UHFFFAOYSA-N -2 0 727.592 6.737 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409067743 1072116129 /nfs/dbraw/zinc/11/61/29/1072116129.db2.gz PPWOQGWDMSWHIN-ZVHZXABRSA-N -2 0 560.990 5.411 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409188349 1072882900 /nfs/dbraw/zinc/88/29/00/1072882900.db2.gz GYMQBNYDWDVSKH-MTDXEUNCSA-N -2 0 642.705 5.941 40 30 KKEBRL C=C(C)[C@@H]1CC[C@@]2(COC(=O)CCC(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118914012 291890436 /nfs/dbraw/zinc/89/04/36/291890436.db2.gz KVBSNHACBJJCBD-FBPCLQDXSA-N -2 0 642.874 7.829 40 30 biogenic,in-vitro KKEBRL COc1cc(C(C2=C([O-])c3ccccc3C(=O)C2=O)C2=C([O-])c3ccccc3C(=O)C2=O)cc(Br)c1O ZINC000001714450 551690335 /nfs/dbraw/zinc/69/03/35/551690335.db2.gz BDYNHYZYQOGNHY-UHFFFAOYSA-N -2 0 561.340 5.030 40 30 KKEBRL O=C1C=Cc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2C1=NNc1ccc(C2(c3ccc(NN=C4C=C(S(=O)(=O)[O-])c5ccccc5C4=O)cc3)CCCCC2)cc1 ZINC000097950098 553803502 /nfs/dbraw/zinc/80/35/02/553803502.db2.gz BTXFLTMAHCKUDL-RNGZAONISA-N -3 0 816.892 5.735 40 30 KKEBRL O=C([O-])c1ccc(CN2C(=O)/C(=C\c3cc(Br)c([O-])c([N+](=O)[O-])c3)S/C2=N\c2ccccc2)cc1 ZINC000100236676 554258942 /nfs/dbraw/zinc/25/89/42/554258942.db2.gz OXMLMJVJIIYSKS-CCBCPFMQSA-N -2 0 554.378 5.565 40 30 KKEBRL O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2cc(Br)c([O-])c(Br)c2)c1[O-] ZINC000038182154 554273998 /nfs/dbraw/zinc/27/39/98/554273998.db2.gz XDSLYUNQQHMHMB-FOKLQQMPSA-N -2 0 506.150 5.872 40 30 KKEBRL CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1OC ZINC000101015066 554559323 /nfs/dbraw/zinc/55/93/23/554559323.db2.gz BOOWOFFCRWEVBE-LKNIZVOHSA-N -2 0 523.673 5.342 40 30 KKEBRL CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1OCC ZINC000101015266 554559714 /nfs/dbraw/zinc/55/97/14/554559714.db2.gz CHLZZPFXWVLEKK-JYMAMDRGSA-N -2 0 523.673 5.342 40 30 KKEBRL CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1OCC ZINC000101015275 554559718 /nfs/dbraw/zinc/55/97/18/554559718.db2.gz IMCHWIUMUHBVPJ-SZZFLCPMSA-N -2 0 537.700 5.732 40 30 KKEBRL 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)[N-]C6=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000101262633 554697651 /nfs/dbraw/zinc/69/76/51/554697651.db2.gz OOLSLFDWEBYNOT-VOHSUUKRSA-N -2 0 626.860 7.514 40 30 KKEBRL 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)[N-]C6=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000101262629 554697726 /nfs/dbraw/zinc/69/77/26/554697726.db2.gz OOLSLFDWEBYNOT-JIPDKLJHSA-N -2 0 626.860 7.514 40 30 KKEBRL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2cn(-c3ccccc3)nc2-c2cccs2)c([N+](=O)[O-])c1 ZINC000102982338 555188328 /nfs/dbraw/zinc/18/83/28/555188328.db2.gz MLNPHQJWZTUCBJ-LQKURTRISA-N -2 0 588.627 5.454 40 30 KKEBRL COc1ccc2cc(C(C)N=Nc3ccc(S(=O)(=O)[N-]c4ccccc4C(=O)[O-])cc3[N+](=O)[O-])ccc2c1 ZINC000102982367 555188640 /nfs/dbraw/zinc/18/86/40/555188640.db2.gz HTKFUDZBVHKDAR-JVWAILMASA-N -2 0 534.550 5.092 40 30 KKEBRL C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C(=O)[O-])[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118917212 560045376 /nfs/dbraw/zinc/04/53/76/560045376.db2.gz FTGKHGAVFGGOMW-ZLBBIDKHSA-N -3 0 516.675 5.219 40 30 biogenic,in-vitro KKEBRL C=C(C)[C@H]1CC[C@@]2(COC(=O)CCC(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118914016 565198559 /nfs/dbraw/zinc/19/85/59/565198559.db2.gz KVBSNHACBJJCBD-YUSODWDFSA-N -2 0 642.874 7.829 40 30 biogenic,in-vitro KKEBRL [O-]/N=C(/Cc1nc2cc(Cl)c(Cl)cc2nc1C/C(=N/[O-])c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000104241395 571377712 /nfs/dbraw/zinc/37/77/12/571377712.db2.gz XVSAUVSDAKPRKW-CDSIFPFTSA-N -2 0 534.230 7.085 40 30 KKEBRL O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1[O-] ZINC000109503621 571429272 /nfs/dbraw/zinc/42/92/72/571429272.db2.gz JDFCJWTWGRIGDC-AMVVHIIESA-N -2 0 578.806 7.572 40 30 KKEBRL O=C([O-])CC(C(=O)[O-])=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000150342701 571458691 /nfs/dbraw/zinc/45/86/91/571458691.db2.gz UWOXBPRAEANMLF-UHFFFAOYSA-N -2 0 966.191 10.861 40 30 KKEBRL C/C(=N\c1ccc(/N=C(\C)c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)cc1)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000150346226 571460379 /nfs/dbraw/zinc/46/03/79/571460379.db2.gz ROMXEBQGPCYFET-RIVOPQIESA-N -2 0 630.704 7.987 40 30 KKEBRL Cc1cc(-c2ccc(/N=C/c3cc(Br)cc(Br)c3[O-])c(C)c2)ccc1/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000150349564 571461518 /nfs/dbraw/zinc/46/15/18/571461518.db2.gz UIQGHMLZYREZTO-AWNSZPOUSA-N -2 0 736.096 9.933 40 30 KKEBRL [O-]c1c(Br)cc(Br)cc1/C=N/N1CCN(/N=C/c2cc(Br)cc(Br)c2[O-])CC1 ZINC000150376453 571466512 /nfs/dbraw/zinc/46/65/12/571466512.db2.gz WUUBJNQPQURCMI-WDBPGAOMSA-N -2 0 639.968 5.133 40 30 KKEBRL [O-]c1c(Br)cc(Br)cc1/C=N\N1CCN(/N=C\c2cc(Br)cc(Br)c2[O-])CC1 ZINC000150376448 571466518 /nfs/dbraw/zinc/46/65/18/571466518.db2.gz WUUBJNQPQURCMI-RJVPWCEXSA-N -2 0 639.968 5.133 40 30 KKEBRL O=C([O-])c1cc(C#Cc2c3ccccc3c(C#Cc3cc(C(=O)[O-])cc(C(=O)[O-])c3)c3ccccc23)cc(C(=O)[O-])c1 ZINC000169447265 571553351 /nfs/dbraw/zinc/55/33/51/571553351.db2.gz SRAGFZDNJDDTLM-UHFFFAOYSA-N -4 0 554.510 5.585 40 30 KKEBRL COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000408606833 572275056 /nfs/dbraw/zinc/27/50/56/572275056.db2.gz QXVWACVTJSDWIE-VGZDNEPHSA-N -2 0 579.635 5.077 40 30 KKEBRL C=CCOC(=O)c1cc(-c2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[n-]n(-c4ccccc4)c3=O)o2)ccc1Cl ZINC000108423096 1069717762 /nfs/dbraw/zinc/71/77/62/1069717762.db2.gz RZKOPJNHBWPHLT-UHFFFAOYSA-N -2 0 621.093 7.522 40 30 KKEBRL C=CCOc1ccc(Cl)cc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423212 1069719575 /nfs/dbraw/zinc/71/95/75/1069719575.db2.gz AJPBRLVXXADVTJ-UHFFFAOYSA-N -2 0 527.024 6.484 40 30 KKEBRL COc1cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000408931573 1070244032 /nfs/dbraw/zinc/24/40/32/1070244032.db2.gz NHMIIOPODMEHLL-UXYZPKFASA-N -2 0 611.470 5.975 40 30 KKEBRL COc1cc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3C)N(C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408967092 1070332715 /nfs/dbraw/zinc/33/27/15/1070332715.db2.gz PTZGMCQBZVOZDS-DEBLTLGGSA-N -2 0 532.574 5.213 40 30 KKEBRL CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409075532 1070489247 /nfs/dbraw/zinc/48/92/47/1070489247.db2.gz RMCZGALEATYPDT-UHFFFAOYSA-N -2 0 671.484 5.465 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409074368 1070500921 /nfs/dbraw/zinc/50/09/21/1070500921.db2.gz QGILGEKOOGECGK-YZSQISJMSA-N -2 0 570.598 5.156 40 30 KKEBRL CCOc1cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408935712 1071219133 /nfs/dbraw/zinc/21/91/33/1071219133.db2.gz NIINPUZZIKDTPP-FZKMWRQBSA-N -2 0 672.497 6.208 40 30 KKEBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)[C@@H]1C=CC=C(OS(=O)(=O)c2ccccc2)C1 ZINC000408736869 1071553750 /nfs/dbraw/zinc/55/37/50/1071553750.db2.gz AGBUWCACRFGXGU-XMMPIXPASA-N -2 0 594.693 6.083 40 30 KKEBRL C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408991622 1071578598 /nfs/dbraw/zinc/57/85/98/1071578598.db2.gz QSPBAKYMETWKTL-ONUIUJJFSA-N -2 0 554.599 5.320 40 30 KKEBRL CCCCCCCO[C@@H]1C=CC=C[C@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408737461 1071614237 /nfs/dbraw/zinc/61/42/37/1071614237.db2.gz RDQGWXOUAKIKMK-FQLXRVMXSA-N -2 0 552.719 7.316 40 30 KKEBRL COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409065730 1072008198 /nfs/dbraw/zinc/00/81/98/1072008198.db2.gz JGQPDPTVWQGPJM-UHFFFAOYSA-N -2 0 622.114 6.396 40 30 KKEBRL COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)cc1C(C)C ZINC000409304664 1072035308 /nfs/dbraw/zinc/03/53/08/1072035308.db2.gz KMSHOSYNNWBINB-UHFFFAOYSA-N -2 0 592.652 6.190 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409075118 1072062460 /nfs/dbraw/zinc/06/24/60/1072062460.db2.gz USRHPRZVJFOKPO-UHFFFAOYSA-N -2 0 626.533 7.041 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409073408 1072075759 /nfs/dbraw/zinc/07/57/59/1072075759.db2.gz HMFRRMGTQMUGLB-UHFFFAOYSA-N -2 0 606.115 6.778 40 30 KKEBRL C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OCC(=O)[O-] ZINC000409071416 1072089997 /nfs/dbraw/zinc/08/99/97/1072089997.db2.gz JVUGLMLUYFDJDP-UHFFFAOYSA-N -2 0 565.663 5.047 40 30 KKEBRL CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409070990 1072092805 /nfs/dbraw/zinc/09/28/05/1072092805.db2.gz HSYXGJRSQRHZGF-UHFFFAOYSA-N -2 0 615.723 6.523 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409070505 1072094751 /nfs/dbraw/zinc/09/47/51/1072094751.db2.gz YRHTUUUWCJWKMA-NDZAJKAJSA-N -2 0 618.642 5.946 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)c(OCC(=O)[O-])c(Br)c1 ZINC000409069689 1072102099 /nfs/dbraw/zinc/10/20/99/1072102099.db2.gz XBQRUVVYJAPDKE-UHFFFAOYSA-N -2 0 639.337 5.445 40 30 KKEBRL CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000409314584 1072142003 /nfs/dbraw/zinc/14/20/03/1072142003.db2.gz LLGVWXKXRJENSI-ZDUSSCGKSA-N -2 0 538.354 5.211 40 30 KKEBRL O=C(C=Cc1cccc(NN=C2C(=O)C(S(=O)(=O)[O-])=Cc3cc(S(=O)(=O)[O-])ccc32)c1)c1ccccc1 ZINC000004701266 552472006 /nfs/dbraw/zinc/47/20/06/552472006.db2.gz USIJEEKKTMOYFX-DLVBMGAKSA-N -2 0 538.559 5.350 40 30 KKEBRL Cc1cc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000100224338 554252397 /nfs/dbraw/zinc/25/23/97/554252397.db2.gz IHCFMJJRYZWSNP-RGVLZGJSSA-N -2 0 540.395 5.145 40 30 KKEBRL O=C([O-])c1ccc(CN2C(=O)/C(=C\c3cccn3-c3cccc(C(=O)[O-])c3)S/C2=N\c2ccccc2)cc1 ZINC000100324588 554308570 /nfs/dbraw/zinc/30/85/70/554308570.db2.gz WNDTVRNCPWPHSD-LTHXPUFESA-N -2 0 523.570 5.678 40 30 KKEBRL CN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100928128 554525360 /nfs/dbraw/zinc/52/53/60/554525360.db2.gz FJAQUMHEBUHQRI-QLTARICISA-N -2 0 522.966 5.549 40 30 KKEBRL CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)N/N=c2/sc3ccc(S(=O)(=O)[O-])cc3n2C)cc1C(=O)[O-] ZINC000150389017 562843387 /nfs/dbraw/zinc/84/33/87/562843387.db2.gz ADUYIQOMYWFWLL-QNEJGDQOSA-N -2 0 683.915 6.839 40 30 KKEBRL O=C([N-]CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl ZINC000150384361 571468252 /nfs/dbraw/zinc/46/82/52/571468252.db2.gz MEPQSCPVPCENGH-UHFFFAOYSA-N -2 0 985.122 9.776 40 30 KKEBRL COc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000150457615 571504997 /nfs/dbraw/zinc/50/49/97/571504997.db2.gz ILZZLMUFUFSJDS-IBBHUPRXSA-N -2 0 645.477 6.434 40 30 KKEBRL CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(Br)c(/N=C/c5cc([N+](=O)[O-])cc(OCC)c5[O-])c4)nc3c2)c1[O-] ZINC000150509363 571519646 /nfs/dbraw/zinc/51/96/46/571519646.db2.gz FFNKSCFPYMKONY-KXJQYHRCSA-N -2 0 690.463 7.784 40 30 KKEBRL Cn1[n-]c(-c2ccccc2)c(C(c2c(-c3ccccc3)[n-]n(C)c2=O)c2cc(Br)c(OCC#N)c(Br)c2)c1=O ZINC000150523463 571520308 /nfs/dbraw/zinc/52/03/08/571520308.db2.gz PRPOIXXVHYGZGF-JOCHJYFZSA-N -2 0 649.343 6.094 40 30 KKEBRL CC(C)(C)OC(=O)N=c1[n-]c(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)[O-])cs1 ZINC000256016269 572305124 /nfs/dbraw/zinc/30/51/24/572305124.db2.gz ZPHOMRQKQWKQGP-UHFFFAOYSA-N -2 0 529.618 6.288 40 30 KKEBRL C#CCOc1c(Br)cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OC ZINC000108423388 1069721002 /nfs/dbraw/zinc/72/10/02/1069721002.db2.gz MTQSICMVNOKDJF-UHFFFAOYSA-N -2 0 599.485 6.049 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408853557 1070070471 /nfs/dbraw/zinc/07/04/71/1070070471.db2.gz PKWSBUKDFYHSOX-XDHOZWIPSA-N -2 0 646.346 6.593 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c(OCc2ccc(C(=O)[O-])cc2)c(Cl)c1 ZINC000409068486 1070485435 /nfs/dbraw/zinc/48/54/35/1070485435.db2.gz SUOOKWGVBRWFKB-UHFFFAOYSA-N -2 0 640.560 7.431 40 30 KKEBRL CCOc1cc([N+](=O)[O-])cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)c1[O-] ZINC000408916966 1070996653 /nfs/dbraw/zinc/99/66/53/1070996653.db2.gz JSHJXDIMQZUKFT-RJUNGPLCSA-N -2 0 519.535 5.202 40 30 KKEBRL COc1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408918004 1071141746 /nfs/dbraw/zinc/14/17/46/1071141746.db2.gz DYFHDMWPHHZCPS-XIJFMDQUSA-N -2 0 594.645 6.475 40 30 KKEBRL COc1ccc(/N=C2\S/C(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408935253 1071224007 /nfs/dbraw/zinc/22/40/07/1071224007.db2.gz NBYZTBIJIOJSIT-LRYQRTRASA-N -2 0 584.404 5.574 40 30 KKEBRL COc1ccc(/N=C2\S/C(=C\c3cc(I)c([O-])c(I)c3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408932929 1071246375 /nfs/dbraw/zinc/24/63/75/1071246375.db2.gz FTVQQFHMYCCFEZ-IHBPUYGKSA-N -2 0 712.303 6.112 40 30 KKEBRL C=CCc1cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408938918 1071326770 /nfs/dbraw/zinc/32/67/70/1071326770.db2.gz SQHWZCWWMGYGPP-KHUXGMQFSA-N -2 0 586.666 6.331 40 30 KKEBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)[C@@H]1C=CC=C[C@H]1OS(=O)(=O)c1ccccc1 ZINC000408736906 1071554611 /nfs/dbraw/zinc/55/46/11/1071554611.db2.gz CLYWVOZQHPKRBI-VSGBNLITSA-N -2 0 594.693 5.734 40 30 KKEBRL CCCCCCCO[C@@H]1C=CC=C[C@@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408737463 1071614254 /nfs/dbraw/zinc/61/42/54/1071614254.db2.gz RDQGWXOUAKIKMK-URLMMPGGSA-N -2 0 552.719 7.316 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408785286 1071859258 /nfs/dbraw/zinc/85/92/58/1071859258.db2.gz VWIWGYIQEXWTAH-ZVHZXABRSA-N -2 0 589.442 5.738 40 30 KKEBRL CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408795787 1071881840 /nfs/dbraw/zinc/88/18/40/1071881840.db2.gz MOYHWAVHZCMIKG-AQEHBERXSA-N -2 0 658.470 5.899 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2)c(C(=O)[O-])c1 ZINC000409054923 1071931623 /nfs/dbraw/zinc/93/16/23/1071931623.db2.gz HFVWYCVVIPGJOU-UHFFFAOYSA-N -2 0 557.643 5.734 40 30 KKEBRL C=CCc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409066414 1071994777 /nfs/dbraw/zinc/99/47/77/1071994777.db2.gz NANNRTUJGGHBBH-UHFFFAOYSA-N -2 0 599.680 5.979 40 30 KKEBRL C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409067306 1072039324 /nfs/dbraw/zinc/03/93/24/1072039324.db2.gz OVGJYQOKQVTVPY-UHFFFAOYSA-N -2 0 641.761 6.861 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409073731 1072073432 /nfs/dbraw/zinc/07/34/32/1072073432.db2.gz IDJXMTZATMWTDD-UHFFFAOYSA-N -2 0 592.088 6.387 40 30 KKEBRL O=C([O-])CN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCc2ccc(C(=O)[O-])cc2)C2=C1CCCC2=O ZINC000409073083 1072077046 /nfs/dbraw/zinc/07/70/46/1072077046.db2.gz OSEAMJMWPHTJCF-UHFFFAOYSA-N -2 0 535.980 5.115 40 30 KKEBRL COc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409072778 1072079457 /nfs/dbraw/zinc/07/94/57/1072079457.db2.gz DJYBIBHQLWOSBI-UHFFFAOYSA-N -2 0 566.006 5.124 40 30 KKEBRL CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409071265 1072090973 /nfs/dbraw/zinc/09/09/73/1072090973.db2.gz JAEHLSZHFDRVDJ-UHFFFAOYSA-N -2 0 685.511 5.855 40 30 KKEBRL COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409070377 1072095800 /nfs/dbraw/zinc/09/58/00/1072095800.db2.gz FUMHZTKKRMEDEF-UHFFFAOYSA-N -2 0 713.565 6.347 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409067883 1072115281 /nfs/dbraw/zinc/11/52/81/1072115281.db2.gz QLNWUAJPPDSKSI-YDZHTSKRSA-N -2 0 560.990 5.329 40 30 KKEBRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(C=Nn3c(=O)c4cc(Br)ccc4nc3C3CCCCC3)o2)c1 ZINC000409310724 1072180614 /nfs/dbraw/zinc/18/06/14/1072180614.db2.gz BNCVJYRBPMZPSZ-UHFFFAOYSA-N -2 0 564.392 5.745 40 30 KKEBRL Cc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c(C)n1-c1oc(C)c(C)c1C#N ZINC000409373120 1072642953 /nfs/dbraw/zinc/64/29/53/1072642953.db2.gz PYYUFGHKVDVCQD-UHFFFAOYSA-N -2 0 572.669 7.164 40 30 KKEBRL Cc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409386785 1072685066 /nfs/dbraw/zinc/68/50/66/1072685066.db2.gz RXUNMWLKQQPGHQ-HBINAGLLSA-N -2 0 611.745 7.235 40 30 KKEBRL COc1cccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409239779 1073112860 /nfs/dbraw/zinc/11/28/60/1073112860.db2.gz QHJFPGMIMIXOKK-WFMPDVCWSA-N -2 0 532.574 5.050 40 30 KKEBRL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OCC#N ZINC000409270232 1073271829 /nfs/dbraw/zinc/27/18/29/1073271829.db2.gz GOKZOKCMSLXUFA-UHFFFAOYSA-N -2 0 521.577 5.177 40 30 KKEBRL C=C(C)[C@H]1CC[C@@]2(COC(=O)CCC(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118914013 517320247 /nfs/dbraw/zinc/32/02/47/517320247.db2.gz KVBSNHACBJJCBD-ZVTHPCISSA-N -2 0 642.874 7.829 40 30 biogenic,in-vitro KKEBRL Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=N[O-])c2cc(S(=O)(=O)Nc4ccc(C)cc4C)ccc2-3)c(C)c1 ZINC000000843840 551547688 /nfs/dbraw/zinc/54/76/88/551547688.db2.gz VCFUFHLCWXGKAJ-UHFFFAOYSA-N -3 0 561.685 5.729 40 30 KKEBRL CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](COP(=O)([O-])[O-])NC(=O)CCCCCCC ZINC000072399570 553651168 /nfs/dbraw/zinc/65/11/68/553651168.db2.gz VSSNYUXSRXINIP-BKSWAVPISA-N -2 0 505.677 6.559 40 30 in-vitro KKEBRL COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC(C)CCc2ccc3oc(C(=O)[O-])c(C)c3c2)c([N+](=O)[O-])c1 ZINC000097982481 554002757 /nfs/dbraw/zinc/00/27/57/554002757.db2.gz NCHKMHLZSYZPNB-NTFVMDSBSA-N -2 0 566.592 5.578 40 30 KKEBRL [O-]c1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc([O-])c(Br)c4)cc3)cc2)cc1Br ZINC000103756913 555469874 /nfs/dbraw/zinc/46/98/74/555469874.db2.gz XOMIGUWLOWJCEY-CMNXJCJSSA-N -2 0 550.250 7.791 40 30 KKEBRL N=C(/N=C\c1cc(Cl)cc(Cl)c1[O-])NS(=O)(=O)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000104191813 571376439 /nfs/dbraw/zinc/37/64/39/571376439.db2.gz UJYUSPFQFLYBFL-OJHJIIBUSA-N -2 0 560.246 5.794 40 30 KKEBRL C=C(C)[C@@H]1CC[C@@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)[O-])C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000150368634 571465403 /nfs/dbraw/zinc/46/54/03/571465403.db2.gz MONAOJUXJOXWQB-JGKOCEMKSA-N -2 0 738.962 10.123 40 30 KKEBRL [O-]c1c(Br)cc(Br)cc1/C=N/N1CCN(/N=C\c2cc(Br)cc(Br)c2[O-])CC1 ZINC000150376451 571466532 /nfs/dbraw/zinc/46/65/32/571466532.db2.gz WUUBJNQPQURCMI-NFXRTZMGSA-N -2 0 639.968 5.133 40 30 KKEBRL [O-]c1c(Br)cc(Br)cc1/C=N/c1cccc(/C=N/c2cc(Br)cc(Br)c2[O-])n1 ZINC000150406562 571479898 /nfs/dbraw/zinc/47/98/98/571479898.db2.gz HBWBHZPCLDGOKV-MROMTGPTSA-N -2 0 632.932 7.044 40 30 KKEBRL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccc(OCc3ccccc3)c(Br)c2)c([N+](=O)[O-])c1 ZINC000150458377 571505411 /nfs/dbraw/zinc/50/54/11/571505411.db2.gz UQWFDILOFYYTHF-MUFRIFMGSA-N -2 0 625.457 5.881 40 30 KKEBRL COc1ccc(/N=C2\S/C(=C\c3ccc(O)c(I)c3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408931945 1069755940 /nfs/dbraw/zinc/75/59/40/1069755940.db2.gz SIWQXQYSEJZVPU-AVXIRIOFSA-N -2 0 586.407 5.508 40 30 KKEBRL COc1ccc(/N=C2\S/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(Br)c3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408938024 1070293880 /nfs/dbraw/zinc/29/38/80/1070293880.db2.gz RMESVTJFZVTRQU-WKHXAVSWSA-N -2 0 631.888 6.077 40 30 KKEBRL CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)cc1 ZINC000110708521 1071243357 /nfs/dbraw/zinc/24/33/57/1071243357.db2.gz QTWBLRNIAMZTBF-XKZIYDEJSA-N -2 0 513.637 6.228 40 30 KKEBRL CCCCCCC[C@@H](C)Oc1ccc(/C=C2\SC(=S)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)cc1OCC ZINC000110708862 1071244507 /nfs/dbraw/zinc/24/45/07/1071244507.db2.gz IWAMSPVBKQVJQH-DBXOKZBGSA-N -2 0 571.717 7.015 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408754880 1071649381 /nfs/dbraw/zinc/64/93/81/1071649381.db2.gz LRJRLVPAKWMANX-BUVRLJJBSA-N -2 0 619.468 5.828 40 30 KKEBRL CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1C(C)C ZINC000409294014 1071824169 /nfs/dbraw/zinc/82/41/69/1071824169.db2.gz KOLSKEDVPUIOSN-UHFFFAOYSA-N -2 0 579.609 6.433 40 30 KKEBRL Cc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Br)ccc3o2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000409290086 1071901578 /nfs/dbraw/zinc/90/15/78/1071901578.db2.gz JYYVMZXVMFMYJR-UHFFFAOYSA-N -2 0 625.435 6.258 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409066038 1072006105 /nfs/dbraw/zinc/00/61/05/1072006105.db2.gz AEJOGQZDROIPTK-PXLXIMEGSA-N -2 0 560.990 5.411 40 30 KKEBRL CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409064345 1072015558 /nfs/dbraw/zinc/01/55/58/1072015558.db2.gz CPGQUSJSYJXTIR-UHFFFAOYSA-N -2 0 741.619 7.127 40 30 KKEBRL CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000409305329 1072028014 /nfs/dbraw/zinc/02/80/14/1072028014.db2.gz VOVRIDIQWGRVOH-UHFFFAOYSA-N -2 0 538.354 5.040 40 30 KKEBRL COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(C)n(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3C)cc21 ZINC000409307729 1072216508 /nfs/dbraw/zinc/21/65/08/1072216508.db2.gz UXTSPJFOSZSIFT-UHFFFAOYSA-N -2 0 576.565 5.504 40 30 KKEBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccccc3C#N)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409372347 1072646595 /nfs/dbraw/zinc/64/65/95/1072646595.db2.gz MQWNNMXADLKQRU-UHFFFAOYSA-N -2 0 527.584 6.807 40 30 KKEBRL C#CCOc1ccc2ccccc2c1C(c1c(=O)[nH][n-]c1-c1ccc(C)cc1)c1c(=O)[nH][n-]c1-c1ccc(C)cc1 ZINC000409370638 1072652339 /nfs/dbraw/zinc/65/23/39/1072652339.db2.gz BLUNXLZPVBXPPJ-UHFFFAOYSA-N -2 0 540.623 6.840 40 30 KKEBRL O=C1C(=O)C(C(c2ccc(Cl)c(Cl)c2)C2=C([O-])c3ccccc3C(=O)C2=O)=C([O-])c2ccccc21 ZINC000001707222 551690315 /nfs/dbraw/zinc/69/03/15/551690315.db2.gz XVXFSXSVMDEIAT-UHFFFAOYSA-N -2 0 505.309 5.860 40 30 KKEBRL O=C1C=Cc2ccccc2C1=NNc1ccc(C#Cc2ccc(NN=C3C(=O)C=Cc4ccccc43)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1 ZINC000004265607 552454604 /nfs/dbraw/zinc/45/46/04/552454604.db2.gz ADEDUNGQRZDQFW-ATXIYDNESA-N -2 0 678.704 8.128 40 30 KKEBRL CCc1ccc2oc(-c3cc(/N=C/c4cc(I)cc(I)c4[O-])ccc3[O-])nc2c1 ZINC000006860395 552974569 /nfs/dbraw/zinc/97/45/69/552974569.db2.gz BUUSPUIDPLRWCR-OPEKNORGSA-N -2 0 610.189 6.428 40 30 KKEBRL O=P([O-])([O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000072400091 553651724 /nfs/dbraw/zinc/65/17/24/553651724.db2.gz MCYKSXMNSXNCIY-UHFFFAOYSA-N -2 0 644.108 6.766 40 30 in-vitro KKEBRL O=C(Nc1ccc(-c2cn(-c3ccccc3)nn2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C([O-])=N/[O-] ZINC000082158496 553673812 /nfs/dbraw/zinc/67/38/12/553673812.db2.gz DEECQNVLWFLNTJ-UHFFFAOYSA-N -2 0 623.354 6.030 40 30 KKEBRL Nc1ccc(/N=N/c2ccc(C#Cc3ccc(/N=N\c4ccc(N)c5ccccc45)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)c2ccccc12 ZINC000095100335 553698766 /nfs/dbraw/zinc/69/87/66/553698766.db2.gz DPPQRUIYMGQDCJ-NGHPONOGSA-N -2 0 676.736 7.881 40 30 KKEBRL O=C([O-])c1ccc2c(c1)C(=O)N(c1cccc(C(=O)/C=C/c3ccc(/C=C/C(=O)c4cccc(N5C(=O)c6ccc(C(=O)[O-])cc6C5=O)c4)cc3)c1)C2=O ZINC000097961969 553881984 /nfs/dbraw/zinc/88/19/84/553881984.db2.gz ZCVMBTIUFVJXBD-JYFOCSDGSA-N -2 0 716.658 6.476 40 30 KKEBRL CCCCCCCCCCCc1c(O)cc(O)cc1C(=O)O[C@@H](CCC)CCCCCCCc1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1 ZINC000067910943 554536441 /nfs/dbraw/zinc/53/64/41/554536441.db2.gz OXMSLZKWSBMQES-LJAQVGFWSA-N -2 0 730.939 8.443 40 30 biogenic,in-vitro KKEBRL O=C(C=Cc1ccc(NN=C2C(=O)C(S(=O)(=O)[O-])=Cc3cc(S(=O)(=O)[O-])ccc32)cc1)c1ccccc1 ZINC000068563917 554539000 /nfs/dbraw/zinc/53/90/00/554539000.db2.gz XEKOQRGDTBKXCB-KNGQAUQJSA-N -2 0 538.559 5.350 40 30 KKEBRL CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1OC ZINC000101015054 554559381 /nfs/dbraw/zinc/55/93/81/554559381.db2.gz BOOWOFFCRWEVBE-QFYPPQICSA-N -2 0 523.673 5.342 40 30 KKEBRL CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)cc1OCC ZINC000101015302 554560005 /nfs/dbraw/zinc/56/00/05/554560005.db2.gz IWAMSPVBKQVJQH-VBYICHLGSA-N -2 0 571.717 7.015 40 30 KKEBRL CCn1c2ccccc2c([O-])c(/C(C)=N/c2cccc(/N=C(\C)c3c([O-])c4ccccc4n(CC)c3=O)c2)c1=O ZINC000101161093 554659811 /nfs/dbraw/zinc/65/98/11/554659811.db2.gz RUHSLPDMAWUFIT-ZXHXELASSA-N -2 0 534.616 6.049 40 30 KKEBRL Cc1nn(-c2cccc(Cl)c2)c(Cl)c1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000102980569 555187655 /nfs/dbraw/zinc/18/76/55/555187655.db2.gz HBCOKJBEJJDUDS-UVHMKAGCSA-N -2 0 589.417 5.341 40 30 KKEBRL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2c3ccccc3[nH]c2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000102982269 555188400 /nfs/dbraw/zinc/18/84/00/555188400.db2.gz NYOIKECKKDMGLT-STBIYBPSSA-N -2 0 555.572 5.688 40 30 KKEBRL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2c3ccccc3cc3ccccc32)c([N+](=O)[O-])c1 ZINC000102982430 555188711 /nfs/dbraw/zinc/18/87/11/555188711.db2.gz MJMGCAGZNJCTOH-STBIYBPSSA-N -2 0 540.557 5.846 40 30 KKEBRL O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1N=NCc1cc(Br)c([O-])c(Br)c1 ZINC000102983627 555189503 /nfs/dbraw/zinc/18/95/03/555189503.db2.gz VMYRBJZYVBNHMH-AUEPDCJTSA-N -2 0 604.664 5.726 40 30 KKEBRL C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C(=O)[O-])[C@@H](CC[C@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118917213 560045375 /nfs/dbraw/zinc/04/53/75/560045375.db2.gz FTGKHGAVFGGOMW-ZVKBVYHISA-N -3 0 516.675 5.219 40 30 biogenic,in-vitro KKEBRL C=C(C)[C@H]1CC[C@@]2(COC(=O)CCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253501184 565213119 /nfs/dbraw/zinc/21/31/19/565213119.db2.gz KVBSNHACBJJCBD-DJNMPGFLSA-N -2 0 642.874 7.829 40 30 biogenic,in-vitro KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000103852943 571365762 /nfs/dbraw/zinc/36/57/62/571365762.db2.gz WSOIMBDIIIIFGJ-DEDYPNTBSA-N -2 0 595.446 5.425 40 30 KKEBRL COc1ccccc1NN=C1C(=O)c2c(cc(S(=O)(=O)[O-])cc2N=Cc2ccc(N(C)C)cc2)C=C1S(=O)(=O)[O-] ZINC000104367188 571379718 /nfs/dbraw/zinc/37/97/18/571379718.db2.gz SJHDHZBITOQCET-UATUBERMSA-N -2 0 584.632 5.279 40 30 KKEBRL COc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000150350267 571461699 /nfs/dbraw/zinc/46/16/99/571461699.db2.gz ATNAAZUNATUCJV-UIYPCOOHSA-N -2 0 629.090 7.128 40 30 KKEBRL CC(=O)NC(CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(=O)[O-])C(=O)[O-] ZINC000150351612 571462239 /nfs/dbraw/zinc/46/22/39/571462239.db2.gz VGSGTZIYXDLEPC-UHFFFAOYSA-N -2 0 649.294 5.990 40 30 KKEBRL C=C(C)[C@H]1CC[C@@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)[O-])C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000150368631 571465427 /nfs/dbraw/zinc/46/54/27/571465427.db2.gz MONAOJUXJOXWQB-SKAHTOAWSA-N -2 0 738.962 10.123 40 30 KKEBRL Cn1[n-]c(-c2ccccc2)c(C(c2c(-c3ccccc3)[n-]n(C)c2=O)c2cc(Br)c(OCC#N)c(Br)c2)c1=O ZINC000150523460 571520343 /nfs/dbraw/zinc/52/03/43/571520343.db2.gz PRPOIXXVHYGZGF-QFIPXVFZSA-N -2 0 649.343 6.094 40 30 KKEBRL C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)[C@@H](C)[C@H]3C=C ZINC000256504866 572305651 /nfs/dbraw/zinc/30/56/51/572305651.db2.gz KREANUBPTYTXIE-DZFGPLHGSA-N -2 0 564.686 5.047 40 30 in-vitro KKEBRL C#CCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OC ZINC000108423288 1069720314 /nfs/dbraw/zinc/72/03/14/1069720314.db2.gz HORILLXIOATYCZ-UHFFFAOYSA-N -2 0 520.589 5.287 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408849487 1070062988 /nfs/dbraw/zinc/06/29/88/1070062988.db2.gz VYJQVMRRNNSJKQ-DEDYPNTBSA-N -2 0 597.476 5.839 40 30 KKEBRL CCN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)S/C1=N\c1ccc(Br)c(Cl)c1 ZINC000409003468 1070385155 /nfs/dbraw/zinc/38/51/55/1070385155.db2.gz HDWOOZJSLWHFKZ-PLUFTOQQSA-N -2 0 575.824 6.383 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409072015 1070498443 /nfs/dbraw/zinc/49/84/43/1070498443.db2.gz UEQURDVCRWAQCI-CIAFOILYSA-N -2 0 581.408 5.674 40 30 KKEBRL COc1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000408917102 1070994871 /nfs/dbraw/zinc/99/48/71/1070994871.db2.gz MPGKSPQADWQNGT-QQEQGGHLSA-N -2 0 597.443 5.424 40 30 KKEBRL O=C([O-])Cn1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)c2ccccc21 ZINC000408918292 1071138439 /nfs/dbraw/zinc/13/84/39/1071138439.db2.gz IOSHOVRYYFYHCE-SJZNRDSESA-N -2 0 511.559 5.228 40 30 KKEBRL O=C([O-])c1ccc(CN2C(=O)/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)S/C2=N/c2ccccc2)cc1 ZINC000408917561 1071147687 /nfs/dbraw/zinc/14/76/87/1071147687.db2.gz XDDGKIDVHXDUTF-WEFKENNGSA-N -2 0 558.999 6.801 40 30 KKEBRL C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408987133 1071482380 /nfs/dbraw/zinc/48/23/80/1071482380.db2.gz DPLPVWOYUPJNFD-UUYOSTAYSA-N -2 0 609.860 6.083 40 30 KKEBRL Cc1ccc(NC(=O)N=c2[n-]nc(C(F)(F)C(F)(F)C(F)(F)F)s2)cc1NC(=O)N=c1[n-]nc(C(F)(F)C(F)(F)C(F)(F)F)s1 ZINC000408717979 1071510176 /nfs/dbraw/zinc/51/01/76/1071510176.db2.gz IFWYHJMKAMYBFM-UHFFFAOYSA-N -2 0 712.449 6.409 40 30 KKEBRL COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC(=O)[O-] ZINC000409067203 1071998610 /nfs/dbraw/zinc/99/86/10/1071998610.db2.gz BXUBXJXXUATXFQ-UHFFFAOYSA-N -2 0 604.494 5.081 40 30 KKEBRL COc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409063372 1072021568 /nfs/dbraw/zinc/02/15/68/1072021568.db2.gz ASKAJWAPMWEBBE-UHFFFAOYSA-N -2 0 610.457 5.233 40 30 KKEBRL COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409075145 1072062361 /nfs/dbraw/zinc/06/23/61/1072062361.db2.gz VGTUWSSHWDLFNB-UHFFFAOYSA-N -2 0 671.484 5.465 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(C(=O)[O-])cc2)cc1 ZINC000409070583 1072093485 /nfs/dbraw/zinc/09/34/85/1072093485.db2.gz CIXQCGBIODTYCF-UHFFFAOYSA-N -2 0 557.643 5.734 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)cc(Cl)c1[O-] ZINC000409068657 1072110653 /nfs/dbraw/zinc/11/06/53/1072110653.db2.gz HNBZCXYCURDTJT-UHFFFAOYSA-N -2 0 506.426 5.859 40 30 KKEBRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(C=Nn3c(=O)c4ccccc4nc3-c3cc4cc(Br)ccc4o3)o2)c1 ZINC000409298146 1072123834 /nfs/dbraw/zinc/12/38/34/1072123834.db2.gz MEAHUWSOJDFRFY-UHFFFAOYSA-N -2 0 598.365 6.111 40 30 KKEBRL CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1C ZINC000409330432 1072378198 /nfs/dbraw/zinc/37/81/98/1072378198.db2.gz ALAAVZGEEFRJAM-AWEZNQCLSA-N -2 0 565.424 5.359 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409375866 1072630651 /nfs/dbraw/zinc/63/06/51/1072630651.db2.gz QCGVCQDCUHBJOJ-PCLIKHOPSA-N -2 0 556.640 5.095 40 30 KKEBRL CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](C(C)=O)N(CC(=O)[O-])CC(=O)[O-] ZINC001569985886 1073197072 /nfs/dbraw/zinc/19/70/72/1073197072.db2.gz GPQKISBGDGBXIG-AREMUKBSSA-N -2 0 526.759 5.963 40 30 KKEBRL O=C1C(Br)=CC(=C(c2ccc(S(=O)(=O)[O-])cc2)c2cc(Br)c([O-])c(Br)c2)C=C1Br ZINC001569996960 1073197413 /nfs/dbraw/zinc/19/74/13/1073197413.db2.gz JEUKZEYFSPPSJT-UHFFFAOYSA-N -2 0 669.967 6.106 40 30 KKEBRL Cc1ccc2nc(-c3cc(/N=C/c4cc(Br)cc(Br)c4[O-])ccc3[O-])oc2c1 ZINC000003193360 552302672 /nfs/dbraw/zinc/30/26/72/552302672.db2.gz UHBMKEJKDOZDDB-YSURURNPSA-N -2 0 502.162 6.490 40 30 KKEBRL O=C([N-]S(=O)(=O)c1ccccc1)[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000005808242 552509368 /nfs/dbraw/zinc/50/93/68/552509368.db2.gz FNGHESYBRQHYBD-NSOVKSMOSA-N -2 0 576.696 5.395 40 30 KKEBRL CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](COP(=O)([O-])[O-])NC(=O)CCCCCCC ZINC000072399571 553651191 /nfs/dbraw/zinc/65/11/91/553651191.db2.gz VSSNYUXSRXINIP-XRABSZPPSA-N -2 0 505.677 6.559 40 30 in-vitro KKEBRL O=C(Nc1ccc(-c2cnnn2-c2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C([O-])=N/[O-] ZINC000082164608 553673878 /nfs/dbraw/zinc/67/38/78/553673878.db2.gz DAIFBJJFPUJAIH-UHFFFAOYSA-N -2 0 623.354 6.030 40 30 KKEBRL CCCCCCCCCCCCCCCCNC(=O)CSC(=S)N(CCC(=O)[O-])CCC(=O)[O-] ZINC000100934588 554528909 /nfs/dbraw/zinc/52/89/09/554528909.db2.gz LBUXFISIKYVHBP-UHFFFAOYSA-N -2 0 518.786 5.853 40 30 KKEBRL O=C(C=Cc1cccc(NN=C2C(=O)C(S(=O)(=O)[O-])=Cc3cc(S(=O)(=O)[O-])ccc32)c1)c1ccccc1 ZINC000068563909 554539041 /nfs/dbraw/zinc/53/90/41/554539041.db2.gz USIJEEKKTMOYFX-XUDLGZGNSA-N -2 0 538.559 5.350 40 30 KKEBRL CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)cc1OC ZINC000101015124 554559517 /nfs/dbraw/zinc/55/95/17/554559517.db2.gz CQOSGJANHCQAQU-PDERCVKFSA-N -2 0 557.690 6.625 40 30 KKEBRL [O-]c1c(Cl)cc(Cl)cc1C=NNc1nnc(NN=Cc2cc(Cl)cc(Cl)c2[O-])c2ccccc21 ZINC000104079651 571372397 /nfs/dbraw/zinc/37/23/97/571372397.db2.gz WAQIATXYLWKENY-RQKNQVODSA-N -2 0 536.206 6.547 40 30 KKEBRL CC(C)c1cccc(C(C)C)c1NC(=O)/C(CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N\[O-] ZINC000104298188 571378636 /nfs/dbraw/zinc/37/86/36/571378636.db2.gz YTKUIBWWTCQQCX-RFKXMEERSA-N -2 0 554.643 6.696 40 30 KKEBRL CN(C)c1ccc(C=Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)C(=NNc2ccccc2)C(S(=O)(=O)[O-])=C3)cc1 ZINC000104367145 571379602 /nfs/dbraw/zinc/37/96/02/571379602.db2.gz PJGWERJKXIHWSO-YHDUKESDSA-N -2 0 554.606 5.271 40 30 KKEBRL CCCCCCCCCC(=CC(=O)N[C@H]1CCOC1=O)NNC(=S)Nc1ccc(-c2c3ccc([O-])cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1 ZINC000150339644 571457500 /nfs/dbraw/zinc/45/75/00/571457500.db2.gz DXVAJXQJWVUBJA-RTMHUOKSSA-N -2 0 700.814 6.574 40 30 in-vitro KKEBRL C/C(=N\c1cccc(/N=C(\C)c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)c1)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000150341286 571458060 /nfs/dbraw/zinc/45/80/60/571458060.db2.gz GZHSXTPXMRMBIN-RIVOPQIESA-N -2 0 630.704 7.987 40 30 KKEBRL O=C([N-]C1CCC([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000150370271 571465729 /nfs/dbraw/zinc/46/57/29/571465729.db2.gz QFSHZJHKLXMUEP-UHFFFAOYSA-N -2 0 806.276 8.008 40 30 KKEBRL CCN(CC)c1ccc(C(C#N)(c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)cc1 ZINC000150390949 571473203 /nfs/dbraw/zinc/47/32/03/571473203.db2.gz ZRVHPKUQJIBONI-UHFFFAOYSA-N -2 0 766.986 7.937 40 30 KKEBRL O=C([O-])c1ccccc1C(=O)Nc1cc(NC(=O)c2ccccc2C(=O)[O-])cc(C(=O)Nc2ccc(/C=C/C(=O)c3cccs3)cc2)c1 ZINC000150396666 571476685 /nfs/dbraw/zinc/47/66/85/571476685.db2.gz CWQDWNXINQJANR-DTQAZKPQSA-N -2 0 659.676 6.798 40 30 KKEBRL CCCCCCCCCCCCC[C@H](CC(=O)[O-])[C@H](CCCCCCCCCCCC)CCC(=O)[O-] ZINC000223752700 571538302 /nfs/dbraw/zinc/53/83/02/571538302.db2.gz ACLGMCDVRHAMKR-LOYHVIPDSA-N -2 0 510.844 10.570 40 30 KKEBRL CC1(C)[C@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000245190532 572201595 /nfs/dbraw/zinc/20/15/95/572201595.db2.gz OBZHEBDUNPOCJG-CLYAHDDJSA-N -2 0 570.767 6.828 40 30 KKEBRL C#CCOc1c(OC)cccc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423458 1069721995 /nfs/dbraw/zinc/72/19/95/1069721995.db2.gz WFQWRJMDDLMWQI-UHFFFAOYSA-N -2 0 520.589 5.287 40 30 KKEBRL CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(-n2[n-]c(NC(=O)c3ccccc3S(=O)(=O)[O-])c(N=Nc3ccc(O)cc3Cl)c2=O)cc1 ZINC000150395379 1069867181 /nfs/dbraw/zinc/86/71/81/1069867181.db2.gz AAFSBMVDPXCRIT-DUOZLILBSA-N -2 0 802.416 8.790 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408778968 1069898947 /nfs/dbraw/zinc/89/89/47/1069898947.db2.gz NTLXKEYSFJSZSB-LPYMAVHISA-N -2 0 595.833 5.775 40 30 KKEBRL COc1ccc(/N=C2\S/C(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408933357 1070265839 /nfs/dbraw/zinc/26/58/39/1070265839.db2.gz IVDIFUBMTJAHDU-XHSXDKLNSA-N -2 0 624.671 6.483 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409068038 1070484702 /nfs/dbraw/zinc/48/47/02/1070484702.db2.gz FKYJZXNWTBWKFI-UHFFFAOYSA-N -2 0 729.462 7.649 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409073258 1070499547 /nfs/dbraw/zinc/49/95/47/1070499547.db2.gz GNQAKHVSVRXANX-UHFFFAOYSA-N -2 0 715.435 7.259 40 30 KKEBRL C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000256990001 1070953527 /nfs/dbraw/zinc/95/35/27/1070953527.db2.gz YJEJKUQEXFSVCJ-WNBFBGOCSA-N -2 0 584.838 8.141 40 30 KKEBRL C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000256989996 1070953574 /nfs/dbraw/zinc/95/35/74/1070953574.db2.gz YJEJKUQEXFSVCJ-JBZJMUEJSA-N -2 0 584.838 8.141 40 30 KKEBRL COc1ccc(/N=C2\S/C(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408942275 1071300558 /nfs/dbraw/zinc/30/05/58/1071300558.db2.gz XDUMSEMGONDALU-XHSXDKLNSA-N -2 0 624.671 6.483 40 30 KKEBRL O=C([O-])c1ccc(COc2ccccc2/C=C2\SC(=Nc3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000408961003 1071430428 /nfs/dbraw/zinc/43/04/28/1071430428.db2.gz PRTWOBSICNUOLO-WBNGYFCTSA-N -2 0 564.619 6.466 40 30 KKEBRL CCCCCCCO[C@H]1C=CC=C[C@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408737467 1071614297 /nfs/dbraw/zinc/61/42/97/1071614297.db2.gz RDQGWXOUAKIKMK-WDYNHAJCSA-N -2 0 552.719 7.316 40 30 KKEBRL CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)cc1C(C)C ZINC000409278844 1071795538 /nfs/dbraw/zinc/79/55/38/1071795538.db2.gz FPMYPVOXSZGSNT-UHFFFAOYSA-N -2 0 606.679 6.580 40 30 KKEBRL COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000408791836 1071889207 /nfs/dbraw/zinc/88/92/07/1071889207.db2.gz DFXXOKGCQQUJJD-QQEQGGHLSA-N -2 0 597.443 5.667 40 30 KKEBRL Cc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000409296253 1071966070 /nfs/dbraw/zinc/96/60/70/1071966070.db2.gz QEHXXYFTHCMXPR-UHFFFAOYSA-N -2 0 565.424 5.143 40 30 KKEBRL CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(=O)[O-] ZINC000409075117 1072062205 /nfs/dbraw/zinc/06/22/05/1072062205.db2.gz USMQQYQUEMGMGV-UHFFFAOYSA-N -2 0 574.070 5.362 40 30 KKEBRL C=CCc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409073836 1072071662 /nfs/dbraw/zinc/07/16/62/1072071662.db2.gz IXJURLBJPTYRIC-UHFFFAOYSA-N -2 0 585.653 5.589 40 30 KKEBRL CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409072226 1072083972 /nfs/dbraw/zinc/08/39/72/1072083972.db2.gz JJQQZUXCBINQLQ-UHFFFAOYSA-N -2 0 650.168 7.176 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409378065 1072677255 /nfs/dbraw/zinc/67/72/55/1072677255.db2.gz NAIDSSCDAFWKPT-YZSQISJMSA-N -2 0 570.667 5.485 40 30 KKEBRL Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 ZINC000409189496 1072876172 /nfs/dbraw/zinc/87/61/72/1072876172.db2.gz HCYZDQHUQUUDHC-LQKURTRISA-N -2 0 576.634 5.074 40 30 KKEBRL Cc1cc(/C=N\n2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC001531173921 1072954868 /nfs/dbraw/zinc/95/48/68/1072954868.db2.gz QEHXXYFTHCMXPR-DBFSUHOCSA-N -2 0 565.424 5.143 40 30 KKEBRL O=C([N-]S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000005808241 552509310 /nfs/dbraw/zinc/50/93/10/552509310.db2.gz FNGHESYBRQHYBD-VSGBNLITSA-N -2 0 576.696 5.395 40 30 KKEBRL CC(C)c1cccc(C(C)C)c1NC(=O)/C(CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N/[O-] ZINC000005838047 552510589 /nfs/dbraw/zinc/51/05/89/552510589.db2.gz YTKUIBWWTCQQCX-KEOYXZQJSA-N -2 0 554.643 6.696 40 30 KKEBRL O=C(Nc1ccccc1-c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C([O-])=N/[O-] ZINC000073224985 553652380 /nfs/dbraw/zinc/65/23/80/553652380.db2.gz AQHUSSNCQKXHOD-UHFFFAOYSA-N -2 0 556.303 6.450 40 30 KKEBRL O=C1C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000098002755 554054460 /nfs/dbraw/zinc/05/44/60/554054460.db2.gz CDRUCHHDQNAUMU-JOCHJYFZSA-N -2 0 630.929 6.143 40 30 KKEBRL C=CCOc1c(Br)cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OC ZINC000100142105 554228171 /nfs/dbraw/zinc/22/81/71/554228171.db2.gz JDDPBZLTHBJCIY-UHFFFAOYSA-N -2 0 601.501 6.602 40 30 KKEBRL CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)CC(=O)Nc2cc(C(=O)[O-])ccc2Oc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1 ZINC000049637636 554324186 /nfs/dbraw/zinc/32/41/86/554324186.db2.gz QSQBOKJNONRHQL-UHFFFAOYSA-N -3 0 744.882 9.985 40 30 KKEBRL C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000059135537 554381479 /nfs/dbraw/zinc/38/14/79/554381479.db2.gz PNPOSRCHSKQFLT-HZHRSRAPSA-N -2 0 500.482 5.338 40 30 KKEBRL O=C1C=CC(NNc2ccc(C#Cc3ccc(NN=C4C=CC([O-])=CC4=O)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)C(=O)C1 ZINC000068563137 554539060 /nfs/dbraw/zinc/53/90/60/554539060.db2.gz QLSLBCCDJHYLAX-QAVVBOBSSA-N -3 0 612.598 5.495 40 30 KKEBRL COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC(C)CCc2ccc3oc(C(=O)[O-])c(C)c3c2)c([N+](=O)[O-])c1 ZINC000102956550 555173998 /nfs/dbraw/zinc/17/39/98/555173998.db2.gz NCHKMHLZSYZPNB-LQKURTRISA-N -2 0 566.592 5.578 40 30 KKEBRL Cc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1ccc(Cl)cc1 ZINC000102982291 555188378 /nfs/dbraw/zinc/18/83/78/555188378.db2.gz GVXDQXKNYZEUJS-RWPZCVJISA-N -2 0 568.011 5.601 40 30 KKEBRL CC(C)c1cccc(C(C)C)c1NC(=O)/C(CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N\[O-] ZINC000104298179 571378614 /nfs/dbraw/zinc/37/86/14/571378614.db2.gz YTKUIBWWTCQQCX-BKFNAFGXSA-N -2 0 554.643 6.696 40 30 KKEBRL Cc1cc(Cl)ccc1NC(=O)/C(CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N/[O-] ZINC000104298146 571378633 /nfs/dbraw/zinc/37/86/33/571378633.db2.gz UPXPIERXACQVAL-FWORJLLWSA-N -2 0 518.953 5.411 40 30 KKEBRL COc1ccccc1NN=C1C(=O)c2c(cc(S(=O)(=O)[O-])cc2N=Cc2ccc(N(C)C)cc2)C=C1S(=O)(=O)[O-] ZINC000104367195 571379674 /nfs/dbraw/zinc/37/96/74/571379674.db2.gz SJHDHZBITOQCET-BAAJCKPNSA-N -2 0 584.632 5.279 40 30 KKEBRL [O-]c1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(Cl)c4[O-])ccc3o2)cc1Br ZINC000109502523 571429281 /nfs/dbraw/zinc/42/92/81/571429281.db2.gz LIFFNQHNFRANLM-PGGKNCGUSA-N -2 0 522.580 6.835 40 30 KKEBRL [O-]c1c(Br)cc(/N=C/c2cc(I)cc(I)c2[O-])cc1Br ZINC000150590868 571522057 /nfs/dbraw/zinc/52/20/57/571522057.db2.gz PMKHTCCGOOOVLF-BLLMUTORSA-N -2 0 622.820 5.583 40 30 KKEBRL CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408794978 1069740726 /nfs/dbraw/zinc/74/07/26/1069740726.db2.gz JTYXMKUSXUIVKM-AQEHBERXSA-N -2 0 567.019 5.948 40 30 KKEBRL C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OCC(=O)[O-] ZINC000409071256 1070497024 /nfs/dbraw/zinc/49/70/24/1070497024.db2.gz GFZBCIIWAZVSPO-UHFFFAOYSA-N -2 0 579.690 5.438 40 30 KKEBRL CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC(=O)[O-] ZINC000409073907 1070500397 /nfs/dbraw/zinc/50/03/97/1070500397.db2.gz NYWJUTKVEPFRLU-UHFFFAOYSA-N -2 0 604.494 5.081 40 30 KKEBRL O=C([O-])COc1c(I)cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1I ZINC000408919045 1071123461 /nfs/dbraw/zinc/12/34/61/1071123461.db2.gz RXMZAMSZGFGJFL-CJLFFUEZSA-N -2 0 740.313 5.862 40 30 KKEBRL O=C([O-])c1ccc(COc2ccc(Br)cc2/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000408917515 1071147263 /nfs/dbraw/zinc/14/72/63/1071147263.db2.gz WATHVJILBRLOOM-RGYAJZRCSA-N -2 0 643.515 7.229 40 30 KKEBRL CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)cc1OCC ZINC000110708867 1071244497 /nfs/dbraw/zinc/24/44/97/1071244497.db2.gz IWAMSPVBKQVJQH-BDFPJNNISA-N -2 0 571.717 7.015 40 30 KKEBRL Cc1ccc(C(=O)[O-])cc1N=C1S/C(=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)C(=O)N1C ZINC000408961382 1071429692 /nfs/dbraw/zinc/42/96/92/1071429692.db2.gz SHZFDMWOLWFOGS-VQYBWQHUSA-N -2 0 502.548 5.204 40 30 KKEBRL Cc1cc(C(=O)[O-])ccc1N=C1S/C(=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)C(=O)N1C ZINC000408961075 1071430557 /nfs/dbraw/zinc/43/05/57/1071430557.db2.gz QVIGYBZGBLVZTQ-VQYBWQHUSA-N -2 0 502.548 5.204 40 30 KKEBRL COc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408968114 1071462197 /nfs/dbraw/zinc/46/21/97/1071462197.db2.gz WNTYANCUSDWURM-KCPFCXPRSA-N -2 0 594.645 6.475 40 30 KKEBRL C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408991569 1071581081 /nfs/dbraw/zinc/58/10/81/1071581081.db2.gz QLFAWSFHRODMSP-IWIPYMOSSA-N -2 0 589.442 5.684 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408761228 1071740320 /nfs/dbraw/zinc/74/03/20/1071740320.db2.gz CPLLACOCCXRSJQ-OEAKJJBVSA-N -2 0 605.441 5.438 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408779438 1071830802 /nfs/dbraw/zinc/83/08/02/1071830802.db2.gz WVKRDJLAXDCZRV-OEAKJJBVSA-N -2 0 546.963 5.021 40 30 KKEBRL C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409065578 1072009040 /nfs/dbraw/zinc/00/90/40/1072009040.db2.gz HRSJWKOMQORURK-UHFFFAOYSA-N -2 0 571.626 5.199 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c(OCc2ccc(C(=O)[O-])cc2)c(Cl)c1 ZINC000409074456 1072040455 /nfs/dbraw/zinc/04/04/55/1072040455.db2.gz ZPIRDYJEFORATC-UHFFFAOYSA-N -2 0 626.533 7.041 40 30 KKEBRL O=C([O-])CN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C2=C1CCCC2=O ZINC000409073875 1072071578 /nfs/dbraw/zinc/07/15/78/1072071578.db2.gz NVBLZNMQFHASCT-UHFFFAOYSA-N -2 0 580.431 5.224 40 30 KKEBRL COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409069543 1072103134 /nfs/dbraw/zinc/10/31/34/1072103134.db2.gz DIMRTSHJBFHLKH-UHFFFAOYSA-N -2 0 587.669 5.743 40 30 KKEBRL COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409069013 1072106349 /nfs/dbraw/zinc/10/63/49/1072106349.db2.gz UEFPWZUWBGIVEJ-UHFFFAOYSA-N -2 0 624.484 5.623 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)c(OCC(=O)[O-])c(Br)c1 ZINC000409068053 1072114782 /nfs/dbraw/zinc/11/47/82/1072114782.db2.gz FNGJTQKHIXDYNN-UHFFFAOYSA-N -2 0 653.364 5.835 40 30 KKEBRL CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1C ZINC000409330434 1072378143 /nfs/dbraw/zinc/37/81/43/1072378143.db2.gz ALAAVZGEEFRJAM-CQSZACIVSA-N -2 0 565.424 5.359 40 30 KKEBRL C=CCn1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccccc21 ZINC000409370574 1072654001 /nfs/dbraw/zinc/65/40/01/1072654001.db2.gz AZFWEENCZOOWEP-UHFFFAOYSA-N -2 0 515.617 6.816 40 30 KKEBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(OCc3ccccc3C#N)cc2)cc1 ZINC000409368939 1072662010 /nfs/dbraw/zinc/66/20/10/1072662010.db2.gz SZVLPBIVOXHVCI-UHFFFAOYSA-N -2 0 567.649 7.126 40 30 KKEBRL C#CCOc1c(Cl)cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1OCC ZINC000409367627 1072669469 /nfs/dbraw/zinc/66/94/69/1072669469.db2.gz GMUCAUHFSLTBNR-UHFFFAOYSA-N -2 0 569.061 6.739 40 30 KKEBRL O=C([O-])c1ccc(CN2C(=O)/C(=C/c3cccn3-c3ccc(C(=O)[O-])cc3)SC2=Nc2ccccc2)cc1 ZINC000409240393 1073107819 /nfs/dbraw/zinc/10/78/19/1073107819.db2.gz KFFOOZYGPXDULJ-UQCIMEKRSA-N -2 0 523.570 5.678 40 30 KKEBRL C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)[O-])[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253529533 291532431 /nfs/dbraw/zinc/53/24/31/291532431.db2.gz FTGKHGAVFGGOMW-IHDIPELPSA-N -3 0 516.675 5.219 40 30 biogenic,in-vitro KKEBRL Cc1cc(/C=C2\S/C(=N\c3cc(Cl)ccc3C)NC2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000059248424 193893182 /nfs/dbraw/zinc/89/31/82/193893182.db2.gz XLEUFYPDBZHFHF-FBHDLOMBSA-N -2 0 509.971 5.344 40 30 KKEBRL O=C1C(Cl)=C/C(=C(/c2cc(Cl)c([O-])c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C1Br ZINC000004261872 552454064 /nfs/dbraw/zinc/45/40/64/552454064.db2.gz KGDDIJKLMLNSCH-YVLHZVERSA-N -2 0 581.065 5.841 40 30 KKEBRL CC(C)c1cccc(C(C)C)c1NC(=O)/C(CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N/[O-] ZINC000005838055 552510614 /nfs/dbraw/zinc/51/06/14/552510614.db2.gz YTKUIBWWTCQQCX-UPTIEEADSA-N -2 0 554.643 6.696 40 30 KKEBRL O=C(Nc1cccc2cc3ccccc3cc21)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C([O-])=N/[O-] ZINC000073220718 553652093 /nfs/dbraw/zinc/65/20/93/553652093.db2.gz OOPMTJXKNGQOOY-UHFFFAOYSA-N -2 0 580.325 7.089 40 30 KKEBRL O=C(Nc1cccc2ccccc21)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C([O-])=N/[O-] ZINC000073224745 553652155 /nfs/dbraw/zinc/65/21/55/553652155.db2.gz CXTGQWXMAKACCU-UHFFFAOYSA-N -2 0 530.265 5.936 40 30 KKEBRL CCCCCCCCCCCCOc1c2cc(C(=O)[O-])c(C(=O)[O-])cc2c(OCCCCCCCCCCCC)c2cc(C(=O)[O-])c(C(=O)[O-])cc21 ZINC000095100191 553698069 /nfs/dbraw/zinc/69/80/69/553698069.db2.gz DHDKSSGUEYAJBS-UHFFFAOYSA-N -4 0 722.916 11.385 40 30 KKEBRL CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100252478 554263087 /nfs/dbraw/zinc/26/30/87/554263087.db2.gz RBPHHLYENCPOAZ-IEALRCHKSA-N -2 0 502.548 5.286 40 30 KKEBRL [O-]c1c(Cl)cc(Cl)cc1/C=N/N=C(C(=N/N=C/c1cc(Cl)cc(Cl)c1[O-])\c1ccccc1)/c1ccccc1 ZINC000100951587 554537530 /nfs/dbraw/zinc/53/75/30/554537530.db2.gz YKQZMBWPMSWJBJ-KBJRLDKBSA-N -2 0 584.290 8.058 40 30 KKEBRL CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1OCC ZINC000101015265 554559728 /nfs/dbraw/zinc/55/97/28/554559728.db2.gz CHLZZPFXWVLEKK-RUAFXOIQSA-N -2 0 523.673 5.342 40 30 KKEBRL CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1OCC ZINC000101015268 554559740 /nfs/dbraw/zinc/55/97/40/554559740.db2.gz CHLZZPFXWVLEKK-RYYGCXQOSA-N -2 0 523.673 5.342 40 30 KKEBRL CN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000103783115 555476525 /nfs/dbraw/zinc/47/65/25/555476525.db2.gz PPZFYMKBGDAAAL-CJLFFUEZSA-N -2 0 557.411 6.203 40 30 KKEBRL [O-]c1c(Cl)cc(Cl)cc1C=NNc1nnc(NN=Cc2cc(Cl)cc(Cl)c2[O-])c2ccccc21 ZINC000104079658 571372384 /nfs/dbraw/zinc/37/23/84/571372384.db2.gz WAQIATXYLWKENY-YEBYOEETSA-N -2 0 536.206 6.547 40 30 KKEBRL COc1ccccc1NN=C1C(=O)c2c(cc(S(=O)(=O)[O-])cc2N=Cc2ccc(N(C)C)cc2)C=C1S(=O)(=O)[O-] ZINC000104367182 571379601 /nfs/dbraw/zinc/37/96/01/571379601.db2.gz SJHDHZBITOQCET-NVDVHNLSSA-N -2 0 584.632 5.279 40 30 KKEBRL O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1[O-] ZINC000109502554 571429268 /nfs/dbraw/zinc/42/92/68/571429268.db2.gz LVABWMQXBMIASU-NUGSKGIGSA-N -2 0 533.132 6.090 40 30 KKEBRL O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1[O-] ZINC000109503613 571429307 /nfs/dbraw/zinc/42/93/07/571429307.db2.gz JEUNXNDOFGDEJL-WKULSOCRSA-N -2 0 544.361 6.918 40 30 KKEBRL C=C(C)[C@H]1CC[C@@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)[O-])C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000150368636 571465441 /nfs/dbraw/zinc/46/54/41/571465441.db2.gz MONAOJUXJOXWQB-YZRZDRPXSA-N -2 0 738.962 10.123 40 30 KKEBRL [O-]c1c(Cl)cc(Cl)cc1/C=N/CCN1CCN(CC/N=C/c2cc(Cl)cc(Cl)c2[O-])C1c1cc(Cl)cc(Cl)c1[O-] ZINC000150378953 571466833 /nfs/dbraw/zinc/46/68/33/571466833.db2.gz GAMAWIUGBSTWPX-SHKJLVMWSA-N -3 0 665.232 7.578 40 30 KKEBRL O=S1(=O)c2cc(/N=C/c3cc(Br)cc(Cl)c3[O-])ccc2-c2ccc(/N=C/c3cc(Br)cc(Cl)c3[O-])cc21 ZINC000150406365 571479557 /nfs/dbraw/zinc/47/95/57/571479557.db2.gz GMOZZHVEGZXHJO-PHBQLMGTSA-N -2 0 681.189 8.244 40 30 KKEBRL CCCCCCCCCCCCC[C@@H](CC(=O)[O-])[C@@H](CCCCCCCCCCCC)CCC(=O)[O-] ZINC000223752537 571538293 /nfs/dbraw/zinc/53/82/93/571538293.db2.gz ACLGMCDVRHAMKR-KYJUHHDHSA-N -2 0 510.844 10.570 40 30 KKEBRL CN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408791591 1069930124 /nfs/dbraw/zinc/93/01/24/1069930124.db2.gz ZELJEJQOXMFCKI-QLTARICISA-N -2 0 567.417 5.658 40 30 KKEBRL CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408935206 1070272478 /nfs/dbraw/zinc/27/24/78/1070272478.db2.gz MZKDUCGSYHXKHD-YCSATXJHSA-N -2 0 764.594 7.478 40 30 KKEBRL O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2OCc2ccc(C(=O)[O-])cc2)C2=C1CCCC2=O ZINC000409067956 1070484694 /nfs/dbraw/zinc/48/46/94/1070484694.db2.gz FAENGUZTAFAKSM-UHFFFAOYSA-N -2 0 594.458 5.614 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)c([O-])c(Br)c1 ZINC000409069258 1070480310 /nfs/dbraw/zinc/48/03/10/1070480310.db2.gz VJOKIIYMUXCEJC-UHFFFAOYSA-N -2 0 595.328 6.078 40 30 KKEBRL O=C([O-])c1ccc(CN2C(=O)/C(=C/c3cn(Cc4cccc(C(=O)[O-])c4)c4ccccc34)S/C2=N/c2ccccc2)cc1 ZINC000408917194 1070993006 /nfs/dbraw/zinc/99/30/06/1070993006.db2.gz ONYMWIRMWMGIRR-VJGHOJFHSA-N -2 0 587.657 6.890 40 30 KKEBRL O=C([O-])c1ccc(CN2C(=O)/C(=C/c3cc([N+](=O)[O-])cc(I)c3[O-])S/C2=N/c2ccccc2)cc1 ZINC000408917934 1071141181 /nfs/dbraw/zinc/14/11/81/1071141181.db2.gz CWKMYHRTIDTOKO-JQXREPSRSA-N -2 0 601.378 5.407 40 30 KKEBRL Cc1c(/N=C2\S/C(=C\c3c(OCc4ccc(C(=O)[O-])cc4)ccc4ccccc43)C(=O)N2C)cccc1C(=O)[O-] ZINC000408931496 1071151591 /nfs/dbraw/zinc/15/15/91/1071151591.db2.gz MINHUOFPBJUXBH-CKXLJANNSA-N -2 0 552.608 6.357 40 30 KKEBRL COc1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408917380 1071149109 /nfs/dbraw/zinc/14/91/09/1071149109.db2.gz SJKGPINLUILVML-XUJWHERVSA-N -2 0 720.541 7.079 40 30 KKEBRL CCCCCCC[C@@H](C)Oc1ccc(/C=C2\SC(=S)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)cc1OC ZINC000110708691 1071244149 /nfs/dbraw/zinc/24/41/49/1071244149.db2.gz CQOSGJANHCQAQU-ZKDCOOFMSA-N -2 0 557.690 6.625 40 30 KKEBRL COc1cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408933178 1071245748 /nfs/dbraw/zinc/24/57/48/1071245748.db2.gz IDYNRKISRLSVIS-UXYZPKFASA-N -2 0 658.470 5.817 40 30 KKEBRL COc1ccc(N=C2S/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408962212 1071428316 /nfs/dbraw/zinc/42/83/16/1071428316.db2.gz QYNXHUUVPUYCBD-BRVXSDBNSA-N -2 0 568.607 6.464 40 30 KKEBRL C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408988406 1071604301 /nfs/dbraw/zinc/60/43/01/1071604301.db2.gz HWPNXIARLNQUPI-QRVIBDJDSA-N -2 0 560.990 5.329 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409049569 1071962986 /nfs/dbraw/zinc/96/29/86/1071962986.db2.gz WPWLPSZNNIUNNE-UHFFFAOYSA-N -2 0 557.643 5.734 40 30 KKEBRL C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409074244 1072068279 /nfs/dbraw/zinc/06/82/79/1072068279.db2.gz SPNZBGIATYXJBO-UHFFFAOYSA-N -2 0 627.734 6.471 40 30 KKEBRL CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409073288 1072076653 /nfs/dbraw/zinc/07/66/53/1072076653.db2.gz LWHAGDQBNFWXFG-UHFFFAOYSA-N -2 0 559.615 5.251 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(C(=O)[O-])cc2)c(Cl)c1 ZINC000409071821 1072086926 /nfs/dbraw/zinc/08/69/26/1072086926.db2.gz LOKKBWWAHVMUFY-UHFFFAOYSA-N -2 0 606.115 6.778 40 30 KKEBRL O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)C2=C1CCCC2=O ZINC000409069326 1072103599 /nfs/dbraw/zinc/10/35/99/1072103599.db2.gz XGJGIOYIAREJTJ-UHFFFAOYSA-N -2 0 550.007 5.505 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409129250 1072521670 /nfs/dbraw/zinc/52/16/70/1072521670.db2.gz GBOWOXVBGSSRON-WPWMEQJKSA-N -2 0 628.678 5.550 40 30 KKEBRL N#Cc1c(/N=C/c2cc(Br)c([O-])c(Br)c2[O-])oc(-c2ccccc2)c1-c1ccccc1 ZINC000409147279 1072576671 /nfs/dbraw/zinc/57/66/71/1072576671.db2.gz VZTYDEHBKJRLKS-XODNFHPESA-N -2 0 538.195 7.172 40 30 KKEBRL CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC001531227161 1072977565 /nfs/dbraw/zinc/97/75/65/1072977565.db2.gz VOVRIDIQWGRVOH-UVHMKAGCSA-N -2 0 538.354 5.040 40 30 KKEBRL CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1C ZINC001531340466 1073126873 /nfs/dbraw/zinc/12/68/73/1073126873.db2.gz ALAAVZGEEFRJAM-PSHRDLNQSA-N -2 0 565.424 5.359 40 30 KKEBRL O=C1C(=O)C(C(c2ccc(Cl)cc2Cl)C2=C([O-])c3ccccc3C(=O)C2=O)=C([O-])c2ccccc21 ZINC000001707219 551690317 /nfs/dbraw/zinc/69/03/17/551690317.db2.gz XOTNZDGXFOVGTN-UHFFFAOYSA-N -2 0 505.309 5.860 40 30 KKEBRL [O-]c1c(Br)cc(Cl)cc1/C=N/c1ccc(/N=C/c2cc(Cl)cc(Br)c2[O-])cc1 ZINC000003192595 552302365 /nfs/dbraw/zinc/30/23/65/552302365.db2.gz ZNRNMWMPPBHNIA-ZZULHHKVSA-N -2 0 543.042 7.431 40 30 KKEBRL Nc1c(/N=N/c2ccc(C#Cc3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12 ZINC000004235345 552451578 /nfs/dbraw/zinc/45/15/78/552451578.db2.gz YJBUMEFNAJFCRJ-HVMBLDELSA-N -2 0 676.736 7.881 40 30 KKEBRL O=C1c2ccccc2C(S(=O)(=O)[O-])=CC1=NNc1ccc(C#Cc2ccc(NN=C3C=C(S(=O)(=O)[O-])c4ccccc4C3=O)cc2)cc1 ZINC000004266555 552454853 /nfs/dbraw/zinc/45/48/53/552454853.db2.gz INQJBHOLFUDCAQ-ATXIYDNESA-N -2 0 678.704 8.128 40 30 KKEBRL CC(=O)c1c(O)c(C)c(O)c(Cc2c([O-])c3c(c(C(=O)C=Cc4ccccc4)c2[O-])OC(C)(C)C=C3)c1O ZINC000013704080 553486000 /nfs/dbraw/zinc/48/60/00/553486000.db2.gz DEZFNHCVIZBHBI-KHPPLWFESA-N -2 0 516.546 5.397 40 30 aggregator KKEBRL O=P([O-])([O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000072400093 553651715 /nfs/dbraw/zinc/65/17/15/553651715.db2.gz MIABSAQIFYEDJP-UHFFFAOYSA-N -2 0 544.094 5.495 40 30 in-vitro KKEBRL CCCCCCCCCCCCCCCc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccccc1 ZINC000073196996 553652033 /nfs/dbraw/zinc/65/20/33/553652033.db2.gz SWBGNDOCSFNDKL-AFMXROOWSA-N -2 0 554.757 8.270 40 30 KKEBRL O=C(Nc1ccc2ccccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C([O-])=N/[O-] ZINC000073224984 553652378 /nfs/dbraw/zinc/65/23/78/553652378.db2.gz RRWQSJCXNLQODI-UHFFFAOYSA-N -2 0 530.265 5.936 40 30 KKEBRL O=C1C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000098002756 554054558 /nfs/dbraw/zinc/05/45/58/554054558.db2.gz CDRUCHHDQNAUMU-QFIPXVFZSA-N -2 0 630.929 6.143 40 30 KKEBRL CCCCCCCCCCCc1c(O)cc(O)cc1C(=O)O[C@H](CCC)CCCCCCCc1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1 ZINC000067910946 554536409 /nfs/dbraw/zinc/53/64/09/554536409.db2.gz OXMSLZKWSBMQES-GDLZYMKVSA-N -2 0 730.939 8.443 40 30 biogenic,in-vitro KKEBRL CCCCCCCCOc1ccc(/C=C2/SC(=S)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)cc1 ZINC000101014876 554559077 /nfs/dbraw/zinc/55/90/77/554559077.db2.gz QTWBLRNIAMZTBF-LPYMAVHISA-N -2 0 513.637 6.228 40 30 KKEBRL O=C([O-])c1ccc(CN2C(=O)/C(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)S/C2=N/c2ccccc2)cc1 ZINC000101645230 554815340 /nfs/dbraw/zinc/81/53/40/554815340.db2.gz OXMLMJVJIIYSKS-OSEZRDCGSA-N -2 0 554.378 5.565 40 30 KKEBRL [O-]c1c(Br)cc(Br)cc1/C=N\N=C/c1cc(Br)cc(Br)c1[O-] ZINC000104140915 571374640 /nfs/dbraw/zinc/37/46/40/571374640.db2.gz KGBGZCIYGGUQKO-FDWQPRGYSA-N -2 0 555.846 5.601 40 30 KKEBRL [O-]/N=C(\Cc1nc2cc(Cl)c(Cl)cc2nc1C/C(=N\[O-])c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000104241392 571377681 /nfs/dbraw/zinc/37/76/81/571377681.db2.gz XVSAUVSDAKPRKW-GKTLAHRSSA-N -2 0 534.230 7.085 40 30 KKEBRL O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1 ZINC000109502571 571429266 /nfs/dbraw/zinc/42/92/66/571429266.db2.gz CFQKJQOQEXREDC-NUGSKGIGSA-N -2 0 533.132 6.090 40 30 KKEBRL CCCCCCCCCC(=CC(=O)N[C@@H]1CCOC1=O)NNC(=S)Nc1ccc(-c2c3ccc([O-])cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1 ZINC000150339640 571457513 /nfs/dbraw/zinc/45/75/13/571457513.db2.gz DXVAJXQJWVUBJA-ZAMZTYIYSA-N -2 0 700.814 6.574 40 30 in-vitro KKEBRL O=C([O-])/C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(\CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-] ZINC000150342866 571458811 /nfs/dbraw/zinc/45/88/11/571458811.db2.gz LJTJWWPZJJEFHD-ONEGZZNKSA-N -2 0 880.204 9.981 40 30 KKEBRL CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)Nc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1 ZINC000150485710 571516077 /nfs/dbraw/zinc/51/60/77/571516077.db2.gz CIEGZABLYKOZLG-MUUNZHRXSA-N -2 0 644.725 6.258 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000164334237 571545830 /nfs/dbraw/zinc/54/58/30/571545830.db2.gz PRSXIYOUERLTIU-VTNSRFBWSA-N -2 0 646.740 6.835 40 30 KKEBRL C#CCOC(=O)c1cc(-c2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[n-]n(-c4ccccc4)c3=O)o2)ccc1Cl ZINC000108423110 1069717259 /nfs/dbraw/zinc/71/72/59/1069717259.db2.gz QWZOBBVZTIUBHX-UHFFFAOYSA-N -2 0 619.077 6.970 40 30 KKEBRL C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409064470 1070480362 /nfs/dbraw/zinc/48/03/62/1070480362.db2.gz DMBLWXVPTKMQFU-UHFFFAOYSA-N -2 0 655.788 7.251 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c([O-])c(Cl)c1 ZINC000409068791 1070486054 /nfs/dbraw/zinc/48/60/54/1070486054.db2.gz VWYPEWLZNSBWHH-UHFFFAOYSA-N -2 0 506.426 5.859 40 30 KKEBRL COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409075977 1070490002 /nfs/dbraw/zinc/49/00/02/1070490002.db2.gz ZVLHUWNLSYJDAH-UHFFFAOYSA-N -2 0 680.592 6.895 40 30 KKEBRL C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000256990004 1070953560 /nfs/dbraw/zinc/95/35/60/1070953560.db2.gz YJEJKUQEXFSVCJ-ZYFJUFTLSA-N -2 0 584.838 8.141 40 30 KKEBRL O=C([O-])COc1ccc(Br)cc1/C=C1\S/C(=N/c2ccccc2)N(Cc2ccc(C(=O)[O-])cc2)C1=O ZINC000408917118 1070994892 /nfs/dbraw/zinc/99/48/92/1070994892.db2.gz MZNWPYSZDAMPQE-QLTARICISA-N -2 0 567.417 5.415 40 30 KKEBRL COc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)[O-])c(I)c3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408940744 1071315117 /nfs/dbraw/zinc/31/51/17/1071315117.db2.gz VLIUXMOUCPWWPU-ABNWFOHISA-N -2 0 644.443 5.266 40 30 KKEBRL Cc1c(/N=C2\S/C(=C\c3cc(Br)ccc3OCc3ccc(C(=O)[O-])cc3)C(=O)N2C)cccc1C(=O)[O-] ZINC000408937549 1071340380 /nfs/dbraw/zinc/34/03/80/1071340380.db2.gz RAXSIISFBGIRSD-ABNWFOHISA-N -2 0 581.444 5.967 40 30 KKEBRL CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)SC1=Nc1cccc(C(=O)[O-])c1 ZINC000408966926 1071407068 /nfs/dbraw/zinc/40/70/68/1071407068.db2.gz PCOFFCFDFPDRTK-DEBLTLGGSA-N -2 0 532.574 5.295 40 30 KKEBRL Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)o1 ZINC000408963157 1071423808 /nfs/dbraw/zinc/42/38/08/1071423808.db2.gz XMIKFECJDFQMKI-HXTLFLHLSA-N -2 0 538.581 6.456 40 30 KKEBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)[C@@H]1C=CC=C[C@@H]1OS(=O)(=O)c1ccccc1 ZINC000408736904 1071554373 /nfs/dbraw/zinc/55/43/73/1071554373.db2.gz CLYWVOZQHPKRBI-IZLXSDGUSA-N -2 0 594.693 5.734 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409075967 1072056928 /nfs/dbraw/zinc/05/69/28/1072056928.db2.gz ZPAXJSGYWFSMCM-ZVHZXABRSA-N -2 0 575.017 5.719 40 30 KKEBRL O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C2=C1CCCC2=O ZINC000409075783 1072057828 /nfs/dbraw/zinc/05/78/28/1072057828.db2.gz XYQVWKYODYZIBQ-UHFFFAOYSA-N -2 0 594.458 5.614 40 30 KKEBRL C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409074785 1072066744 /nfs/dbraw/zinc/06/67/44/1072066744.db2.gz RNLCALONGKLVHQ-UHFFFAOYSA-N -2 0 585.653 5.589 40 30 KKEBRL O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCc2ccc(C(=O)[O-])cc2)C2=C1CCCC2=O ZINC000409074229 1072070670 /nfs/dbraw/zinc/07/06/70/1072070670.db2.gz PLTFBLHAUSZXQY-UHFFFAOYSA-N -2 0 550.007 5.505 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409072225 1072084034 /nfs/dbraw/zinc/08/40/34/1072084034.db2.gz MRISYKUYGLQJGG-UHFFFAOYSA-N -2 0 640.560 7.431 40 30 KKEBRL CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409072833 1072079941 /nfs/dbraw/zinc/07/99/41/1072079941.db2.gz DVXGYZXEJZKKGM-UHFFFAOYSA-N -2 0 636.141 6.786 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409068044 1072114706 /nfs/dbraw/zinc/11/47/06/1072114706.db2.gz SLSSTRYXWWNFQY-LPYMAVHISA-N -2 0 595.435 6.064 40 30 KKEBRL C=CCc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(OCC)c1OCc1ccc(Br)cc1 ZINC000409343347 1072441236 /nfs/dbraw/zinc/44/12/36/1072441236.db2.gz GKSVYJODODHKGY-DHZHZOJOSA-N -2 0 528.359 5.435 40 30 KKEBRL Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=NC3=CCC(=C4C=CC(=NN=C5C=CC(=O)C=C5)C=C4)C=C3)c([O-])c12 ZINC000409415721 1072785286 /nfs/dbraw/zinc/78/52/86/1072785286.db2.gz MNBDUXQVOJYLQH-UHFFFAOYSA-N -3 0 768.746 5.753 40 30 KKEBRL C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253529532 291532426 /nfs/dbraw/zinc/53/24/26/291532426.db2.gz FTGKHGAVFGGOMW-FXOWKRKVSA-N -3 0 516.675 5.219 40 30 biogenic,in-vitro KKEBRL Cc1cccc(NS(=O)(=O)c2ccc3c(c2)C(=N[O-])c2cc(S(=O)(=O)Nc4cccc(C)c4C)ccc2-3)c1C ZINC000000843839 551547677 /nfs/dbraw/zinc/54/76/77/551547677.db2.gz DJANSNAGZOVZSW-UHFFFAOYSA-N -3 0 561.685 5.729 40 30 KKEBRL O=[N+]([O-])c1cccc(/C=N/c2ccc3c(c2)ncn3CCn2cnc3ccc(/N=C/c4cccc([N+](=O)[O-])c4[O-])cc32)c1[O-] ZINC000006017133 552519937 /nfs/dbraw/zinc/51/99/37/552519937.db2.gz KWJPEQLVRXQAQJ-IHXWQEJPSA-N -2 0 590.556 5.815 40 30 KKEBRL CCCCCCCCCCCc1c(=O)c(=O)cc2[nH]c3cc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])ccc3[nH]c1-2 ZINC000085340976 553678531 /nfs/dbraw/zinc/67/85/31/553678531.db2.gz DNDIPTBHDYJLAM-OAQYLSRUSA-N -2 0 539.629 5.315 40 30 biogenic,in-vitro KKEBRL CCCCCCCCCCCCCCCc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccccc1 ZINC000102895790 555135240 /nfs/dbraw/zinc/13/52/40/555135240.db2.gz SWBGNDOCSFNDKL-JZKNXDQKSA-N -2 0 554.757 8.270 40 30 KKEBRL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(-c2ccc(Cl)cc2)o1 ZINC000102980578 555187552 /nfs/dbraw/zinc/18/75/52/555187552.db2.gz FUMQGRKBCGANSR-VULFUBBASA-N -2 0 540.941 5.453 40 30 KKEBRL C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C(=O)[O-])[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118917211 560045381 /nfs/dbraw/zinc/04/53/81/560045381.db2.gz FTGKHGAVFGGOMW-FSBUNTLVSA-N -3 0 516.675 5.219 40 30 biogenic,in-vitro KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000103850666 571364576 /nfs/dbraw/zinc/36/45/76/571364576.db2.gz VVRXPHZDGJARID-LPYMAVHISA-N -2 0 579.378 5.260 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000103853139 571365754 /nfs/dbraw/zinc/36/57/54/571365754.db2.gz YVZKJJWOHODYBQ-PXLXIMEGSA-N -2 0 560.603 5.061 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000103859547 571367238 /nfs/dbraw/zinc/36/72/38/571367238.db2.gz TWKIPQAXAFGQIO-BUVRLJJBSA-N -2 0 605.441 5.520 40 30 KKEBRL Cc1cc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)NC2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000103870832 571368272 /nfs/dbraw/zinc/36/82/72/571368272.db2.gz DSBHGXKOBXMAEK-UKWGHVSLSA-N -2 0 574.840 5.798 40 30 KKEBRL CN(C)c1ccc(C=Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)C(=NNc2ccccc2)C(S(=O)(=O)[O-])=C3)cc1 ZINC000104367151 571379603 /nfs/dbraw/zinc/37/96/03/571379603.db2.gz PJGWERJKXIHWSO-BBTJEBRRSA-N -2 0 554.606 5.271 40 30 KKEBRL CN(C)c1ccc(C=Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)C(=NNc2ccccc2)C(S(=O)(=O)[O-])=C3)cc1 ZINC000104367139 571379627 /nfs/dbraw/zinc/37/96/27/571379627.db2.gz PJGWERJKXIHWSO-MMFMELTOSA-N -2 0 554.606 5.271 40 30 KKEBRL Cc1cc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000108290761 571423041 /nfs/dbraw/zinc/42/30/41/571423041.db2.gz IHCFMJJRYZWSNP-JAIQZWGSSA-N -2 0 540.395 5.145 40 30 KKEBRL O=C([O-])/C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(/CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-] ZINC000150343303 571458958 /nfs/dbraw/zinc/45/89/58/571458958.db2.gz HAPTWGQCWRGBKH-WAYWQWQTSA-N -2 0 808.244 9.490 40 30 KKEBRL COc1cc(-c2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])c(OC)c2)ccc1/N=C/c1cc([N+](=O)[O-])cc(Br)c1[O-] ZINC000150349601 571461499 /nfs/dbraw/zinc/46/14/99/571461499.db2.gz YLQCUZLAPIGRNC-GCFMLEDASA-N -2 0 700.296 7.625 40 30 KKEBRL Cc1cc(I)c(O)c(/C=N/c2ccc(-c3ccc(/N=C/c4cc(C)cc(I)c4O)c(C)c3)cc2C)c1 ZINC000150350072 571461637 /nfs/dbraw/zinc/46/16/37/571461637.db2.gz KNITWNKYFNBLPE-KXJQYHRCSA-N -2 0 700.358 8.709 40 30 KKEBRL CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(-n2[n-]c(NC(=O)c3ccccc3S(=O)(=O)[O-])c(N=Nc3ccc(O)cc3Cl)c2=O)cc1 ZINC000150395385 571475912 /nfs/dbraw/zinc/47/59/12/571475912.db2.gz AAFSBMVDPXCRIT-VVHRGJFLSA-N -2 0 802.416 8.790 40 30 KKEBRL CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)[O-])cc1NC(=O)C1=CC(=NNc2cc(C(=O)[O-])ccc2O)c2ccccc2C1=O ZINC000150620103 571523411 /nfs/dbraw/zinc/52/34/11/571523411.db2.gz ZHSYRKXDOQEMFY-KZXRXFMCSA-N -2 0 789.008 11.561 40 30 KKEBRL C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)[C@@H](C)[C@@H]3C=C ZINC000256504885 572305631 /nfs/dbraw/zinc/30/56/31/572305631.db2.gz KREANUBPTYTXIE-YYWHXJBOSA-N -2 0 564.686 5.047 40 30 in-vitro KKEBRL C#CCOC(=O)c1cccc(-c2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[n-]n(-c4ccccc4)c3=O)o2)c1 ZINC000108423114 1069717663 /nfs/dbraw/zinc/71/76/63/1069717663.db2.gz RVNQQAWEWOYCDX-UHFFFAOYSA-N -2 0 584.632 6.316 40 30 KKEBRL CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)[O-])cc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408796145 1069928823 /nfs/dbraw/zinc/92/88/23/1069928823.db2.gz OHWMSRRZHNMMBK-QLTARICISA-N -2 0 567.417 5.658 40 30 KKEBRL COc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408930930 1070261781 /nfs/dbraw/zinc/26/17/81/1070261781.db2.gz FABNAPDCVLPRTM-WIQZWZCNSA-N -2 0 589.025 6.809 40 30 KKEBRL COc1ccc(/N=C2\S/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(OC)c3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408933189 1070264794 /nfs/dbraw/zinc/26/47/94/1070264794.db2.gz IGJKGLBQIRQILE-UXYZPKFASA-N -2 0 583.018 5.323 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408947614 1070312180 /nfs/dbraw/zinc/31/21/80/1070312180.db2.gz CSCDSFKKZLHZRL-DPNNOFEESA-N -2 0 660.767 7.225 40 30 KKEBRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(C=Nn3c(=O)c4ccccc4nc3-c3cc4ccccc4o3)o2)c1 ZINC000409302906 1070781958 /nfs/dbraw/zinc/78/19/58/1070781958.db2.gz HBUDACHGGUWDBY-UHFFFAOYSA-N -2 0 519.469 5.348 40 30 KKEBRL O=C([O-])c1ccc(CN2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)S/C2=N/c2ccccc2)cc1 ZINC000408917076 1070994901 /nfs/dbraw/zinc/99/49/01/1070994901.db2.gz MASNEZIKRKEEAN-WEFKENNGSA-N -2 0 558.999 6.801 40 30 KKEBRL COc1ccc(/N=C2\S/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4C)o3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408931127 1071155718 /nfs/dbraw/zinc/15/57/18/1071155718.db2.gz HNMOHLRJWXCFMC-CKXLJANNSA-N -2 0 568.607 6.464 40 30 KKEBRL O=[N+]([O-])c1cc(/C=N/c2ccc(-c3ccc(/N=C/c4cc(I)c([O-])c([N+](=O)[O-])c4)cc3)cc2)cc(I)c1[O-] ZINC000409022494 1071719023 /nfs/dbraw/zinc/71/90/23/1071719023.db2.gz QICDADQNXKNORT-HZUVFDMRSA-N -2 0 734.244 7.292 40 30 KKEBRL [O-]c1c(I)cc(I)cc1/C=N/c1ccc(-c2ccc(/N=C/c3cc(I)cc(I)c3[O-])cc2)cc1 ZINC000409018226 1071733109 /nfs/dbraw/zinc/73/31/09/1071733109.db2.gz ROJOFLWQVCERDF-GCFMLEDASA-N -2 0 896.042 8.684 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408781610 1071816852 /nfs/dbraw/zinc/81/68/52/1071816852.db2.gz CTDXHUYQVKNVLD-PCLIKHOPSA-N -2 0 540.572 5.066 40 30 KKEBRL CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409074379 1072039794 /nfs/dbraw/zinc/03/97/94/1072039794.db2.gz QLHFUEKEESZDLG-UHFFFAOYSA-N -2 0 580.033 5.514 40 30 KKEBRL O=C([O-])CN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2OCc2ccc(C(=O)[O-])cc2)C2=C1CCCC2=O ZINC000409074250 1072068300 /nfs/dbraw/zinc/06/83/00/1072068300.db2.gz SQAVMTONPJUQRX-UHFFFAOYSA-N -2 0 659.327 5.987 40 30 KKEBRL CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409073607 1072074787 /nfs/dbraw/zinc/07/47/87/1072074787.db2.gz WJOTUWSBGROTDW-UHFFFAOYSA-N -2 0 680.592 6.895 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409069732 1072100127 /nfs/dbraw/zinc/10/01/27/1072100127.db2.gz VWSHDOKTIXDYSJ-UHFFFAOYSA-N -2 0 571.670 6.124 40 30 KKEBRL O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2OCc2ccc(C(=O)[O-])cc2)C2=C1CCCC2=O ZINC000409067959 1072114050 /nfs/dbraw/zinc/11/40/50/1072114050.db2.gz FAOUNPQYDFBAOO-UHFFFAOYSA-N -2 0 673.354 6.377 40 30 KKEBRL Cc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)c(C)n1-c1ccccc1C(=O)[O-] ZINC000409217801 1073014861 /nfs/dbraw/zinc/01/48/61/1073014861.db2.gz WTEYCHKQQDCASY-KDGFZBDJSA-N -2 0 551.624 6.295 40 30 KKEBRL Cc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000409275694 1073333691 /nfs/dbraw/zinc/33/36/91/1073333691.db2.gz LJZYIEOHKHTSCP-UHFFFAOYSA-N -2 0 546.539 5.496 40 30 KKEBRL O=C(C=Cc1ccc(NN=C2C(=O)C(S(=O)(=O)[O-])=Cc3cc(S(=O)(=O)[O-])ccc32)cc1)c1ccccc1 ZINC000004701268 552471997 /nfs/dbraw/zinc/47/19/97/552471997.db2.gz XEKOQRGDTBKXCB-BOVQJDIDSA-N -2 0 538.559 5.350 40 30 KKEBRL CCCCCCCCCCCCc1ccc(N=Nc2c(C)[n-]n(-c3cc(Cl)c(S(=O)(=O)[O-])cc3Cl)c2=O)cc1 ZINC000100048517 554194117 /nfs/dbraw/zinc/19/41/17/554194117.db2.gz SIWFBKUKQZOOAO-HDWLYZEYSA-N -2 0 595.593 8.579 40 30 KKEBRL Cc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3C)NC2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000059248433 554386944 /nfs/dbraw/zinc/38/69/44/554386944.db2.gz CLEJYIGJNYPKBQ-NHDPSOOVSA-N -2 0 509.971 5.344 40 30 KKEBRL C=C(C)C(=O)OC(COc1ccc(C(=O)c2ccccc2)c([O-])c1)COc1ccc(C(=O)c2ccccc2)c([O-])c1 ZINC000059307005 554388088 /nfs/dbraw/zinc/38/80/88/554388088.db2.gz RXULRQCENNCUGC-UHFFFAOYSA-N -2 0 552.579 5.506 40 30 KKEBRL Cc1cc2nc(-c3cc(/N=C/c4cc(I)cc(I)c4[O-])ccc3[O-])oc2c(C)c1 ZINC000100502818 554406344 /nfs/dbraw/zinc/40/63/44/554406344.db2.gz MUQRNZZMYBYHCP-KIBLKLHPSA-N -2 0 610.189 6.483 40 30 KKEBRL CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1OC ZINC000101015062 554559359 /nfs/dbraw/zinc/55/93/59/554559359.db2.gz BOOWOFFCRWEVBE-JEBFFPNQSA-N -2 0 523.673 5.342 40 30 KKEBRL CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1OCC ZINC000101015274 554559761 /nfs/dbraw/zinc/55/97/61/554559761.db2.gz IMCHWIUMUHBVPJ-IGUVXGONSA-N -2 0 537.700 5.732 40 30 KKEBRL O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccccc2/N=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])c1[O-] ZINC000101667633 554822847 /nfs/dbraw/zinc/82/28/47/554822847.db2.gz BSUINOFHKXBAOU-NFXRTZMGSA-N -2 0 564.146 5.940 40 30 KKEBRL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1cn(-c2cccs2)nc1-c1ccccc1 ZINC000102937690 555165628 /nfs/dbraw/zinc/16/56/28/555165628.db2.gz UWEQJEFFJDBKKX-LQKURTRISA-N -2 0 588.627 5.454 40 30 KKEBRL C=C(C)[C@@H]1CC[C@@]2(COC(=O)CCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253501183 565213017 /nfs/dbraw/zinc/21/30/17/565213017.db2.gz KVBSNHACBJJCBD-CRPFROIOSA-N -2 0 642.874 7.829 40 30 biogenic,in-vitro KKEBRL Cc1cc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000103867040 571368069 /nfs/dbraw/zinc/36/80/69/571368069.db2.gz XHLNDHXLYCJYCE-OFTKFCIUSA-N -2 0 549.693 6.428 40 30 KKEBRL O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2c(Br)cc([O-])cc2Br)c1[O-] ZINC000106000465 571410107 /nfs/dbraw/zinc/41/01/07/571410107.db2.gz PTGNULNFJBJXIE-YSURURNPSA-N -2 0 540.595 6.526 40 30 KKEBRL O=C([O-])/C(CCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(\CCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-] ZINC000150342713 571458763 /nfs/dbraw/zinc/45/87/63/571458763.db2.gz DBTABPUNHXMXAE-VAWYXSNFSA-N -2 0 956.540 11.737 40 30 KKEBRL Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1cc(Cc2ccc(O)c(/N=C/c3c(C)c(Cl)c(C)c([N+](=O)[O-])c3[O-])c2)ccc1O ZINC000150352895 571462595 /nfs/dbraw/zinc/46/25/95/571462595.db2.gz XYVHOZHBHXYKLL-AJUDMDRKSA-N -2 0 653.475 7.958 40 30 KKEBRL O=C([N-]C1CCC([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000150370273 571465682 /nfs/dbraw/zinc/46/56/82/571465682.db2.gz KBIPUUJYGXBHGR-UHFFFAOYSA-N -2 0 770.296 7.413 40 30 KKEBRL CCCCCCCCCCCCC[C@@H](CC(=O)[O-])[C@H](CCCCCCCCCCCC)CCC(=O)[O-] ZINC000223752652 571538233 /nfs/dbraw/zinc/53/82/33/571538233.db2.gz ACLGMCDVRHAMKR-IHLOFXLRSA-N -2 0 510.844 10.570 40 30 KKEBRL C=C(C)[C@H]1CC[C@@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)[O-])C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253501195 572294570 /nfs/dbraw/zinc/29/45/70/572294570.db2.gz MONAOJUXJOXWQB-IPGYUHCESA-N -2 0 738.962 10.123 40 30 biogenic,in-vitro KKEBRL CCOc1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408916646 1070999676 /nfs/dbraw/zinc/99/96/76/1070999676.db2.gz FOQULYVTNFFUEZ-AQEHBERXSA-N -2 0 611.470 5.814 40 30 KKEBRL COc1ccc(/N=C2\S/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408932354 1071251886 /nfs/dbraw/zinc/25/18/86/1071251886.db2.gz WBCILRSIQGRWHL-NGQVUJFXSA-N -2 0 554.580 6.156 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408759193 1071702091 /nfs/dbraw/zinc/70/20/91/1071702091.db2.gz ZLGBTSFJCLHJDU-HZHRSRAPSA-N -2 0 575.415 5.430 40 30 KKEBRL [O-]c1c(Br)cc(/C=N/c2ccc(-c3ccc(/N=C/c4cc(Br)c([O-])c(Br)c4)cc3)cc2)cc1Br ZINC000409018441 1071733103 /nfs/dbraw/zinc/73/31/03/1071733103.db2.gz VNQVWCVSCCLICU-GCFMLEDASA-N -2 0 708.042 9.316 40 30 KKEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409076146 1072053223 /nfs/dbraw/zinc/05/32/23/1072053223.db2.gz YPGBINHBZLVURP-HYARGMPZSA-N -2 0 560.990 5.329 40 30 KKEBRL O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)cc(Cl)c2OCc2ccc(C(=O)[O-])cc2)C2=C1CCCC2=O ZINC000409072865 1072079960 /nfs/dbraw/zinc/07/99/60/1072079960.db2.gz FARWRXOJVPWCMI-UHFFFAOYSA-N -2 0 584.452 6.159 40 30 KKEBRL CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c(OCC(=O)[O-])c(Cl)c1 ZINC000409069630 1072100967 /nfs/dbraw/zinc/10/09/67/1072100967.db2.gz MAUWJCZYBZCYJV-UHFFFAOYSA-N -2 0 550.435 5.227 40 30 KKEBRL Cc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000409297740 1072130828 /nfs/dbraw/zinc/13/08/28/1072130828.db2.gz MGVXWEVAAMOUIX-UHFFFAOYSA-N -2 0 574.515 5.768 40 30 KKEBRL C#CCOc1ccc(OC)cc1C(c1c(=O)[nH][n-]c1-c1ccc(C)cc1)c1c(=O)[nH][n-]c1-c1ccc(C)cc1 ZINC000409373665 1072624803 /nfs/dbraw/zinc/62/48/03/1072624803.db2.gz XRRFZVOGWSJGHC-UHFFFAOYSA-N -2 0 520.589 5.696 40 30 KKEBRL CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1C ZINC001531258934 1073017580 /nfs/dbraw/zinc/01/75/80/1073017580.db2.gz OPGUAQODGLVMAB-IPPBACCNSA-N -2 0 565.424 5.188 40 30 KKEBRL CCc1ccc2oc(-c3cc(/N=C/c4cc(Br)cc(Br)c4[O-])ccc3[O-])nc2c1 ZINC000003032409 552268118 /nfs/dbraw/zinc/26/81/18/552268118.db2.gz WEXUENQDAWWVFW-OPEKNORGSA-N -2 0 516.189 6.744 40 30 KKEBRL COc1ccccc1NN=C1C(=O)c2c(cc(S(=O)(=O)[O-])cc2N=Cc2ccc(N(C)C)cc2)C=C1S(=O)(=O)[O-] ZINC000004523166 552462810 /nfs/dbraw/zinc/46/28/10/552462810.db2.gz SJHDHZBITOQCET-AYLZGIOVSA-N -2 0 584.632 5.279 40 30 KKEBRL CN(C)c1ccc(C=Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)C(=NNc2ccccc2)C(S(=O)(=O)[O-])=C3)cc1 ZINC000004523164 552462874 /nfs/dbraw/zinc/46/28/74/552462874.db2.gz PJGWERJKXIHWSO-AFLDOIPMSA-N -2 0 554.606 5.271 40 30 KKEBRL O=C([N-]S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000005808240 552509323 /nfs/dbraw/zinc/50/93/23/552509323.db2.gz FNGHESYBRQHYBD-HNRBIFIRSA-N -2 0 576.696 5.395 40 30 KKEBRL O=C(C=Cc1cccc(NN=C2C(=O)C(S(=O)(=O)[O-])=Cc3cc(S(=O)(=O)[O-])ccc32)c1)c1ccccc1 ZINC000006507102 552596722 /nfs/dbraw/zinc/59/67/22/552596722.db2.gz USIJEEKKTMOYFX-DHZCGLRYSA-N -2 0 538.559 5.350 40 30 KKEBRL Cc1cc(Cl)ccc1NC(=O)/C(CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N\[O-] ZINC000017216802 553590889 /nfs/dbraw/zinc/59/08/89/553590889.db2.gz UPXPIERXACQVAL-OBDNMGLWSA-N -2 0 518.953 5.411 40 30 KKEBRL O=C(Nc1cc2ccccc2c2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C([O-])=N/[O-] ZINC000073224987 553652334 /nfs/dbraw/zinc/65/23/34/553652334.db2.gz HJRQSMKNJOBECK-UHFFFAOYSA-N -2 0 580.325 7.089 40 30 KKEBRL O=C(Nc1cccc(-c2ccccc2)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C([O-])=N/[O-] ZINC000073224983 553652369 /nfs/dbraw/zinc/65/23/69/553652369.db2.gz RFDGYNNXFQVRFM-UHFFFAOYSA-N -2 0 556.303 6.450 40 30 KKEBRL CCCCCCCCCCCc1c(=O)c(=O)cc2[nH]c3cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])ccc3[nH]c1-2 ZINC000085340973 553678498 /nfs/dbraw/zinc/67/84/98/553678498.db2.gz DNDIPTBHDYJLAM-NRFANRHFSA-N -2 0 539.629 5.315 40 30 biogenic,in-vitro KKEBRL O=C([O-])[C@H](CCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000098001186 554051898 /nfs/dbraw/zinc/05/18/98/554051898.db2.gz BYQVEQYTWUHPBA-YFKPBYRVSA-N -3 0 802.294 6.726 40 30 KKEBRL O=[N+]([O-])c1ccc([O-])c(/C=N/N=C(C(=N/N=C/c2cc([N+](=O)[O-])ccc2[O-])\c2ccccc2)/c2ccccc2)c1 ZINC000100951589 554537573 /nfs/dbraw/zinc/53/75/73/554537573.db2.gz BHOIXHTXVPBDAP-IHRGGDMTSA-N -2 0 536.504 5.261 40 30 KKEBRL CCCCCCCCOc1ccc(/C=C2/SC(=S)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)cc1OCC ZINC000101014797 554559091 /nfs/dbraw/zinc/55/90/91/554559091.db2.gz FGLULUZVDRQZBE-ZVHZXABRSA-N -2 0 557.690 6.627 40 30 KKEBRL CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1OC ZINC000101015057 554559325 /nfs/dbraw/zinc/55/93/25/554559325.db2.gz BOOWOFFCRWEVBE-MHVBHLRWSA-N -2 0 523.673 5.342 40 30 KKEBRL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2cccc(OCc3ccccc3)c2)c([N+](=O)[O-])c1 ZINC000102982352 555188306 /nfs/dbraw/zinc/18/83/06/555188306.db2.gz BUKIAZFRYGFMKK-OGLMXYFKSA-N -2 0 546.561 5.119 40 30 KKEBRL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000102982328 555188404 /nfs/dbraw/zinc/18/84/04/555188404.db2.gz FBTPUXDFGWMEQD-UXHLAJHPSA-N -2 0 582.598 5.393 40 30 KKEBRL N#Cc1c(=O)[n-]c(SCSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[n-]2)nc1-c1ccc(Cl)cc1 ZINC000103692631 555463275 /nfs/dbraw/zinc/46/32/75/555463275.db2.gz KGQZZGKFUQHZJF-UHFFFAOYSA-N -2 0 539.429 5.079 40 30 KKEBRL C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253529534 560038152 /nfs/dbraw/zinc/03/81/52/560038152.db2.gz FTGKHGAVFGGOMW-MSTRRSEQSA-N -3 0 516.675 5.219 40 30 biogenic,in-vitro KKEBRL C=C(C)[C@H]1CC[C@@]2(COC(=O)CCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253501185 565213081 /nfs/dbraw/zinc/21/30/81/565213081.db2.gz KVBSNHACBJJCBD-LDWMUIOPSA-N -2 0 642.874 7.829 40 30 biogenic,in-vitro KKEBRL O=C([O-])c1c(F)c(F)c(Oc2c(F)c(F)c(F)c(Oc3c(F)c(F)c(C(=O)[O-])c(F)c3F)c2F)c(F)c1F ZINC000104147561 571375223 /nfs/dbraw/zinc/37/52/23/571375223.db2.gz KPJURNBMGWFNTP-UHFFFAOYSA-N -2 0 566.206 6.337 40 30 KKEBRL O=S(=O)([O-])c1cc(/N=C/c2ccc(O)cc2)ccc1/C=C/c1ccc(/N=C/c2ccc(O)cc2)cc1S(=O)(=O)[O-] ZINC000104804455 571386413 /nfs/dbraw/zinc/38/64/13/571386413.db2.gz LNOROIBOBBJSAW-LIVMIGKOSA-N -2 0 578.624 5.263 40 30 KKEBRL CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)[O-])cc1NC(=O)C1=CC(=NNc2cc(C(=O)[O-])ccc2O)c2ccccc2C1=O ZINC000150348084 571461129 /nfs/dbraw/zinc/46/11/29/571461129.db2.gz ZHSYRKXDOQEMFY-XVIFHXHVSA-N -2 0 789.008 11.561 40 30 KKEBRL C=C(C)[C@@H]1CC[C@@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)[O-])C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000150368628 571465393 /nfs/dbraw/zinc/46/53/93/571465393.db2.gz MONAOJUXJOXWQB-KLIGOPOISA-N -2 0 738.962 10.123 40 30 KKEBRL Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C\c2cc(I)cc(I)c2[O-])cc1 ZINC000150380363 571466894 /nfs/dbraw/zinc/46/68/94/571466894.db2.gz BTVJFOFHYDRJCH-FMCGGJTJSA-N -2 0 618.234 5.461 40 30 KKEBRL O=C([N-]CCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000150384408 571468367 /nfs/dbraw/zinc/46/83/67/571468367.db2.gz GFOIPOZSPDNRBU-UHFFFAOYSA-N -2 0 744.258 6.882 40 30 KKEBRL CCc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc(/C=N/c4ccc(S(=O)(=O)[N-]c5nnc(CC)s5)cc4)cc3)cc2)s1 ZINC000150406623 571479850 /nfs/dbraw/zinc/47/98/50/571479850.db2.gz SVEGJPTYWPJDQF-YAGSLNJISA-N -2 0 666.836 5.617 40 30 KKEBRL [O-]c1c(I)cc(I)cc1C=Nn1c(=S)[n-]nc1-c1ccc(Cl)cc1Cl ZINC000150598923 571522507 /nfs/dbraw/zinc/52/25/07/571522507.db2.gz KXZSJAMIOUAYPJ-IOXNKQMXSA-N -2 0 617.037 5.711 40 30 KKEBRL