smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)Cc1cc(-c2oc3cc([O-])c4c(c3c(=O)c2O)O[C@H](CCO)CC4)cc(Cc2ccccc2)c1[O-] ZINC000085569415 291913014 /nfs/dbraw/zinc/91/30/14/291913014.db2.gz VYPQCJGIEZUJSJ-QFIPXVFZSA-N -2 3 516.590 5.442 1 0 biogenic,in-vitro KKAFHL CO[C@H]1[C@@H]2C[C@H]3C(C)(C)O[C@@](C/C=C(/C)C(=O)[O-])(C2=O)[C@]32Oc3c(CC=C(C)C)c4c(c([O-])c3C(=O)[C@@H]12)C=C[C@](C)(CCC=C(C)C)O4 ZINC000095099601 291963635 /nfs/dbraw/zinc/96/36/35/291963635.db2.gz WRIWCDIPAFGNEY-WNKBGSFUSA-N -2 3 660.804 6.944 1 0 biogenic,in-vitro KKAFHL O=P([O-])([O-])[C@@H](CCc1cccc2ccccc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000001891231 561680122 /nfs/dbraw/zinc/68/01/22/561680122.db2.gz HIILOVHYWAEGDS-SVBPBHIXSA-N -3 3 513.538 5.030 1 0 KKAFHL O=P([O-])([O-])[C@@H](CCc1cccc2ccccc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1 ZINC000001891231 561680123 /nfs/dbraw/zinc/68/01/23/561680123.db2.gz HIILOVHYWAEGDS-SVBPBHIXSA-N -3 3 513.538 5.030 1 0 KKAFHL CCC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761694 561728043 /nfs/dbraw/zinc/72/80/43/561728043.db2.gz QMJIUGVUFJPDBZ-JOCHJYFZSA-N -2 3 516.059 6.391 1 0 KKAFHL CC[C@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc([N-]S(=O)(=O)c3ccccc3)c2)C2CC2)c(=O)o1 ZINC000013756578 561727272 /nfs/dbraw/zinc/72/72/72/561727272.db2.gz KPHRDRFCGGZQJY-KPURRNSFSA-N -2 3 529.658 6.424 1 0 KKAFHL CC[C@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc([N-]S(=O)(=O)c3ccc(OC)cc3)c2)C2CC2)c(=O)o1 ZINC000014943346 561741487 /nfs/dbraw/zinc/74/14/87/561741487.db2.gz VEXRXPAIHVICKW-RCRUUEGKSA-N -2 3 559.684 6.433 1 0 KKAFHL CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc([N-]S(=O)(=O)c3ccc(OC)cc3)c2)C2CC2)c(=O)o1 ZINC000014943347 561741511 /nfs/dbraw/zinc/74/15/11/561741511.db2.gz VEXRXPAIHVICKW-SMSORMJASA-N -2 3 559.684 6.433 1 0 KKAFHL COc1ccc(S(=O)(=O)[N-]c2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1OC ZINC000014943440 561741670 /nfs/dbraw/zinc/74/16/70/561741670.db2.gz DXPPSGZWDKIKAH-AREMUKBSSA-N -2 3 539.650 5.364 1 0 KKAFHL Cc1cccc(C)c1S(=O)(=O)[N-]c1cccc([C@H](c2c([O-])c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000014943424 561741676 /nfs/dbraw/zinc/74/16/76/561741676.db2.gz IGPFSCHANMGPFR-RUZDIDTESA-N -2 3 507.652 5.964 1 0 KKAFHL CC(=O)c1c(O)c(C)c([O-])c(Cc2c3c(c([O-])c4c2O[C@@H](c2ccccc2)CC4=O)C=CC(C)(C)O3)c1O ZINC000014557541 561739718 /nfs/dbraw/zinc/73/97/18/561739718.db2.gz AKTBFFHJRRKAMX-OAQYLSRUSA-N -2 3 516.546 5.502 1 0 KKAFHL O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)cc2)[C@H]1[C@@H]1C(=O)c2ccc([O-])cc2O[C@H]1c1ccc(O)cc1 ZINC000014859734 561739957 /nfs/dbraw/zinc/73/99/57/561739957.db2.gz RZCBRIXDECISPR-SQYWJIFTSA-N -2 3 510.498 5.074 1 0 KKAFHL CCCCc1nc(-n2cccc2C(=O)C(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026295677 561781456 /nfs/dbraw/zinc/78/14/56/561781456.db2.gz WZWUTWJBFAVKER-UHFFFAOYSA-N -2 3 563.540 5.355 1 0 KKAFHL CCCCc1nc(-n2cccc2C(=O)C(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026295677 561781458 /nfs/dbraw/zinc/78/14/58/561781458.db2.gz WZWUTWJBFAVKER-UHFFFAOYSA-N -2 3 563.540 5.355 1 0 KKAFHL CCCCc1c(Oc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)nc2c(ccc(OCCC)c2C(=O)[O-])[n+]1[O-] ZINC000026394086 561786416 /nfs/dbraw/zinc/78/64/16/561786416.db2.gz HWNWGLXMVIOQSQ-UHFFFAOYSA-N -2 3 540.580 5.337 1 0 KKAFHL CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)nc2c(ccc(OCCC)c2C(=O)[O-])[n+]1[O-] ZINC000026394086 561786418 /nfs/dbraw/zinc/78/64/18/561786418.db2.gz HWNWGLXMVIOQSQ-UHFFFAOYSA-N -2 3 540.580 5.337 1 0 KKAFHL CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Nc5cc(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])cc([O-])c65)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000026499551 561795105 /nfs/dbraw/zinc/79/51/05/561795105.db2.gz AGIZTRWBPPVJAN-WKXDDWETSA-N -3 3 731.974 8.997 1 0 KKAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncc(I)cc1C(=O)[O-] ZINC000026579576 561804938 /nfs/dbraw/zinc/80/49/38/561804938.db2.gz KCNHWCQITOSLHA-UHFFFAOYSA-N -2 3 554.392 5.038 1 0 KKAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncc(I)cc1C(=O)[O-] ZINC000026579576 561804939 /nfs/dbraw/zinc/80/49/39/561804939.db2.gz KCNHWCQITOSLHA-UHFFFAOYSA-N -2 3 554.392 5.038 1 0 KKAFHL CC(C)CN(C(=O)C(C)(C)C)c1cc([C@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)[O-])ccc1[O-] ZINC000028347380 561915020 /nfs/dbraw/zinc/91/50/20/561915020.db2.gz TUSQXCPNLMIMRY-QFIPXVFZSA-N -2 3 585.528 7.397 1 0 KKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](CP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000028756865 561956611 /nfs/dbraw/zinc/95/66/11/561956611.db2.gz KKBOHNYRLUVWLZ-JACBCRMKSA-N -3 3 505.592 5.402 1 0 KKAFHL Nc1ccc2nc(-c3ccc(-c4ccccc4C(=O)[O-])cc3)n(Cc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c(=O)c2c1 ZINC000028757895 561957165 /nfs/dbraw/zinc/95/71/65/561957165.db2.gz UJIMUAUHAKQXMO-UHFFFAOYSA-N -2 3 591.631 5.906 1 0 KKAFHL Nc1ccc2nc(-c3ccc(-c4ccccc4C(=O)[O-])cc3)n(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c(=O)c2c1 ZINC000028757895 561957167 /nfs/dbraw/zinc/95/71/67/561957167.db2.gz UJIMUAUHAKQXMO-UHFFFAOYSA-N -2 3 591.631 5.906 1 0 KKAFHL O=C([O-])c1ccccc1-c1ccc(-c2nc3ccccc3c(=O)n2Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)cc1 ZINC000028758314 561957238 /nfs/dbraw/zinc/95/72/38/561957238.db2.gz GKOCSEXCXNCOLH-UHFFFAOYSA-N -2 3 576.616 6.324 1 0 KKAFHL O=C([O-])c1ccccc1-c1ccc(-c2nc3ccccc3c(=O)n2Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)cc1 ZINC000028758314 561957239 /nfs/dbraw/zinc/95/72/39/561957239.db2.gz GKOCSEXCXNCOLH-UHFFFAOYSA-N -2 3 576.616 6.324 1 0 KKAFHL O=C([O-])Cc1cc(Br)c(Oc2ccc([O-])c(C(=O)NCC(c3ccccc3)c3ccccc3)c2)c(Br)c1 ZINC000028825850 561971048 /nfs/dbraw/zinc/97/10/48/561971048.db2.gz UWAZLYYKYTVFML-UHFFFAOYSA-N -2 3 625.313 6.899 1 0 KKAFHL CCCc1cc(Oc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCCCOc1ccc([C@@H]2SC(=O)[N-]C2=O)cc1 ZINC000029474768 562026312 /nfs/dbraw/zinc/02/63/12/562026312.db2.gz DRUNXIOYVDSGII-YTTGMZPUSA-N -2 3 646.787 7.413 1 0 KKAFHL CC[C@@H](CS[C@H](CCc1ccccc1-c1nnn[n-]1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-] ZINC000036268456 562052539 /nfs/dbraw/zinc/05/25/39/562052539.db2.gz QVCMBMYBGUPCRP-AFJIDDCJSA-N -2 3 588.133 7.165 1 0 KKAFHL CC[C@@H](CS[C@H](CCc1ccccc1-c1nn[n-]n1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-] ZINC000036268456 562052541 /nfs/dbraw/zinc/05/25/41/562052541.db2.gz QVCMBMYBGUPCRP-AFJIDDCJSA-N -2 3 588.133 7.165 1 0 KKAFHL COc1c([O-])c(CCc2cccc3c4cc[nH]c4ccc23)c2oc(-c3ccc([O-])cc3)cc(=O)c2c1OCCCO ZINC000103533191 560050872 /nfs/dbraw/zinc/05/08/72/560050872.db2.gz HNRDLPRDKLFDFF-UHFFFAOYSA-N -2 3 550.587 5.847 1 0 biogenic,in-vitro KKAFHL CCCCCc1cc([O-])cc(O)c1C(=O)Oc1cc(O)c(C(=O)Oc2cc(O)c(C(=O)[O-])c(CCC)c2)c(CCC)c1 ZINC000044306113 562653630 /nfs/dbraw/zinc/65/36/30/562653630.db2.gz SQZYUOYBTIOEEA-UHFFFAOYSA-N -2 3 580.630 6.283 1 0 in-vitro KKAFHL CC1(C)CC[C@]2(C(=O)[O-])CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](OC(=O)c6ccc([O-])cc6)[C@H](O)C[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1 ZINC000044351565 562654712 /nfs/dbraw/zinc/65/47/12/562654712.db2.gz PRHXRDXOLIIRKM-QQRFHWSCSA-N -2 3 592.817 7.775 1 0 KKAFHL COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC=C(C)C)cc(=O)c-5c([O-])c4[O-])ccc3O[C@H]2CO)ccc1OCC=C(C)C ZINC000049694815 562669807 /nfs/dbraw/zinc/66/98/07/562669807.db2.gz IFEIUFUMDATZMQ-BFGHFXMOSA-N -2 3 616.663 6.443 1 0 KKAFHL COc1cc([C@@H]2Oc3cc(-c4oc5cc([O-])cc([O-])c5c(=O)c4O)ccc3O[C@@H]2COC(=O)c2cccc(Cl)c2)ccc1O ZINC000049694834 562669843 /nfs/dbraw/zinc/66/98/43/562669843.db2.gz LJTPOGJBTKOYFA-VIZCGCQYSA-N -2 3 618.978 5.683 1 0 KKAFHL O=C(Nc1ccc2ccc(S(=O)(=O)[N-]c3cccc(O)c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)[N-]c3cccc(O)c3)cc2c1 ZINC000049833275 562687642 /nfs/dbraw/zinc/68/76/42/562687642.db2.gz IXGUFRNFJCNGSS-UHFFFAOYSA-N -2 3 654.726 6.650 1 0 KKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)[O-] ZINC000071340764 562719829 /nfs/dbraw/zinc/71/98/29/562719829.db2.gz YRWPFCFZYUYSKD-MDUMFEEVSA-N -2 3 533.678 6.589 1 0 KKAFHL O=C1C[C@H](c2ccc(O)cc2)Oc2cc(Oc3c([O-])cc4c(c3[O-])C(=O)C[C@H](c3ccc(O)cc3)O4)cc([O-])c21 ZINC000086029090 562753456 /nfs/dbraw/zinc/75/34/56/562753456.db2.gz OLBAQTBUPDCRFE-DNQXCXABSA-N -3 3 542.496 5.420 1 0 KKAFHL O=C([O-])Cc1cc(Cl)c(Oc2ccc([O-])c(C(=O)NCC(c3ccccc3)c3ccccc3)c2)c(Cl)c1 ZINC000095559539 562762750 /nfs/dbraw/zinc/76/27/50/562762750.db2.gz LXIBPBIVTHEEQG-UHFFFAOYSA-N -2 3 536.411 6.680 1 0 KKAFHL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5cccc([O-])c5)n(-c5cc(Cl)cc(Cl)c5)c4=S)CC3)c(F)cc2c1=O ZINC000095594978 562776602 /nfs/dbraw/zinc/77/66/02/562776602.db2.gz JJIORDDWVHOGHX-UHFFFAOYSA-N -2 3 681.577 6.349 1 0 KKAFHL O=C([O-])C(CCCNC(=O)c1ccc2cccnc2c1[O-])(CCCNC(=O)c1ccc2cccnc2c1[O-])CCCNC(=O)c1ccc2cccnc2c1[O-] ZINC000095613535 562786338 /nfs/dbraw/zinc/78/63/38/562786338.db2.gz DFXMRCPRFOJJHQ-UHFFFAOYSA-N -4 3 744.805 5.449 1 0 KKAFHL CC(=O)[N-]C(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)[O-])ccc4n3C3CCCCC3)c(F)c2)c1 ZINC000098084358 562805678 /nfs/dbraw/zinc/80/56/78/562805678.db2.gz QRWIOGIAJQSZGG-UHFFFAOYSA-N -2 3 640.111 8.222 1 0 KKAFHL CCOC([O-])=C1C(CC)=Nc2ccccc2N=C1[N-]S(=O)(=O)c1cc(Br)ccc1Br ZINC000101587247 562811388 /nfs/dbraw/zinc/81/13/88/562811388.db2.gz XIOCLADQZPNKDP-ZZEZOPTASA-N -2 3 557.264 5.522 1 0 KKAFHL CCCCCC[C@H](Sc1nc(Cl)cc([N-]c2nc(C34CC5CC(CC(C5)C3)C4)cs2)n1)C(=O)[O-] ZINC000103250204 562820193 /nfs/dbraw/zinc/82/01/93/562820193.db2.gz XOPOHNCFLHDJSL-NGALLESISA-N -2 3 521.152 7.314 1 0 KKAFHL CCCCCC[C@@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccc(Cl)cc3Cl)cs2)n1)C(=O)[O-] ZINC000103250192 562820208 /nfs/dbraw/zinc/82/02/08/562820208.db2.gz IUAKPBKWPBMZHK-MRXNPFEDSA-N -2 3 531.918 7.820 1 0 KKAFHL Nc1c(F)c(N2CCN(CCOc3cc([O-])c4c(=O)cc(-c5ccccc5)oc4c3)CC2)cc2c1c(=O)c(C(=O)[O-])cn2-c1ccc(F)cc1 ZINC000169337479 562860114 /nfs/dbraw/zinc/86/01/14/562860114.db2.gz MJQCZBLMXFTPDC-UHFFFAOYSA-N -2 3 680.664 5.229 1 0 KKAFHL CCCN(CC)C(=O)COc1cc2c([O-])c3c([O-])c(C)c4c(c13)C(=O)[C@](C)(O4)O/C=C\[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C\C=C(\C)C(=O)N2 ZINC000299827156 562884065 /nfs/dbraw/zinc/88/40/65/562884065.db2.gz YIIVNLGOCABZSY-ANQPXAPPSA-N -2 3 824.965 5.686 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(OCC(=O)NC(C)(C)C)cc(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000299829141 562884745 /nfs/dbraw/zinc/88/47/45/562884745.db2.gz KONKKPPEUAHNDJ-VJYAQTOPSA-N -2 3 810.938 5.342 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc(N6CCNCC6)sc5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299843483 562889021 /nfs/dbraw/zinc/88/90/21/562889021.db2.gz ZARCYRCSIPWCIF-INRAJTFZSA-N -2 3 822.978 5.068 1 0 KKAFHL COc1ccc(-n2c(-c3cccc([O-])c3)nn(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)c2=S)cc1 ZINC000299855444 562891654 /nfs/dbraw/zinc/89/16/54/562891654.db2.gz BBLOJEDPSMFYRZ-UHFFFAOYSA-N -2 3 642.713 5.051 1 0 KKAFHL O=C(c1cc(Cl)c([O-])cc1[O-])N(Cc1ccsc1)c1ccc(-c2ccc(S(=O)(=O)NCc3ccccn3)cc2)cc1 ZINC000653685002 562906441 /nfs/dbraw/zinc/90/64/41/562906441.db2.gz FCTLEOONFRGMAD-UHFFFAOYSA-N -2 3 606.125 6.200 1 0 KKAFHL COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCc6ccccc6)cc(=O)c-5c([O-])c4[O-])ccc3O[C@@H]2CO)ccc1O ZINC000653701033 562907420 /nfs/dbraw/zinc/90/74/20/562907420.db2.gz GQPSVVAMVNMEAC-JOMNFKBKSA-N -2 3 570.550 5.038 1 0 KKAFHL CCCCCOc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653785005 562912354 /nfs/dbraw/zinc/91/23/54/562912354.db2.gz SFSWFZDKBOSBEU-IRPSRAIASA-N -2 3 550.560 5.028 1 0 KKAFHL COc1cc([C@@H]2Oc3cc(-c4oc5cc([O-])cc([O-])c5c(=O)c4OCc4ccccc4)ccc3O[C@H]2CO)ccc1O ZINC000653882178 562916789 /nfs/dbraw/zinc/91/67/89/562916789.db2.gz XIHVOTSIELYODN-FIBWVYCGSA-N -2 3 570.550 5.038 1 0 KKAFHL CCCCCOc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)O2 ZINC000653887472 562917021 /nfs/dbraw/zinc/91/70/21/562917021.db2.gz AWIJZJKQVBMQJN-LSYYVWMOSA-N -2 3 550.560 5.028 1 0 KKAFHL CCCCCOc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](CO)O2 ZINC000653887470 562917031 /nfs/dbraw/zinc/91/70/31/562917031.db2.gz AWIJZJKQVBMQJN-LBNVMWSVSA-N -2 3 550.560 5.028 1 0 KKAFHL CCCCCCOc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)O2 ZINC000653913915 562917806 /nfs/dbraw/zinc/91/78/06/562917806.db2.gz ROLOWKRPKAOJLQ-WNJJXGMVSA-N -2 3 564.587 5.418 1 0 KKAFHL [O-]c1c(Cl)ccc(CCc2cc(Cl)c([O-])c(-c3cc(CCc4ccc(Cl)c([O-])c4Cl)cc(Cl)c3[O-])c2)c1Cl ZINC000029490879 565107198 /nfs/dbraw/zinc/10/71/98/565107198.db2.gz TXXVDUPOVDOCGE-UHFFFAOYSA-N -4 3 633.182 9.667 1 0 biogenic,in-vitro KKAFHL [O-]c1c(Cl)ccc(CCc2cc(Cl)c([O-])c(-c3cc(CCc4ccc(Cl)c([O-])c4Cl)cc(Cl)c3O)c2)c1Cl ZINC000029490879 565107200 /nfs/dbraw/zinc/10/72/00/565107200.db2.gz TXXVDUPOVDOCGE-UHFFFAOYSA-N -3 3 633.182 9.667 1 0 biogenic,in-vitro KKAFHL [O-]c1c(Cl)cc2c(c1Cl)CCc1cc(Cl)c([O-])c(c1)-c1cc(cc(Cl)c1[O-])/C(Cl)=C(/Cl)c1c(Cl)cc-2c([O-])c1Cl ZINC000085947372 565171018 /nfs/dbraw/zinc/17/10/18/565171018.db2.gz PUVVUWIKKLCJMS-LNVKXUELSA-N -4 3 698.040 11.165 1 0 biogenic,in-vitro KKAFHL [O-]c1c(Cl)cc2c(c1Cl)CCc1cc(Cl)c(O)c(c1)-c1cc(cc(Cl)c1[O-])/C(Cl)=C(/Cl)c1c(Cl)cc-2c([O-])c1Cl ZINC000085947372 565171020 /nfs/dbraw/zinc/17/10/20/565171020.db2.gz PUVVUWIKKLCJMS-LNVKXUELSA-N -3 3 698.040 11.165 1 0 biogenic,in-vitro KKAFHL CCCc1nn(-c2c(Cl)cccc2Cl)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001483473 561675805 /nfs/dbraw/zinc/67/58/05/561675805.db2.gz AAEJZGVELWMPGK-UHFFFAOYSA-N -2 3 533.419 6.268 1 0 KKAFHL CCCc1nn(-c2c(Cl)cccc2Cl)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001483473 561675807 /nfs/dbraw/zinc/67/58/07/561675807.db2.gz AAEJZGVELWMPGK-UHFFFAOYSA-N -2 3 533.419 6.268 1 0 KKAFHL COc1c(CC=C(C)C)c(O)c([C@@H](CC(C)C)c2c3c(c(O)c(C(C)=O)c2[O-])C[C@H](C(C)(C)O)O3)c([O-])c1C(C)=O ZINC000001660717 561679080 /nfs/dbraw/zinc/67/90/80/561679080.db2.gz OUNVYFMBWBYCMV-TZIWHRDSSA-N -2 3 570.679 5.684 1 0 KKAFHL COc1ccc(-c2cc([O-])c3c(=O)cc(OC)c(-c4cc(-c5cc(=O)c6c([O-])cc([O-])cc6o5)ccc4OC)c-3o2)cc1 ZINC000003204049 561681627 /nfs/dbraw/zinc/68/16/27/561681627.db2.gz RROKRDUARFDCDH-UHFFFAOYSA-N -3 3 580.545 6.043 1 0 KKAFHL COc1ccc(-c2cc(=O)c3c([O-])cc(OC)c(-c4cc(-c5cc(=O)c6c([O-])cc([O-])cc6o5)ccc4OC)c3o2)cc1 ZINC000003204049 561681629 /nfs/dbraw/zinc/68/16/29/561681629.db2.gz RROKRDUARFDCDH-UHFFFAOYSA-N -3 3 580.545 6.043 1 0 KKAFHL CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc([N-]S(=O)(=O)c3ccc(OC)cc3)c2)C2CC2)c(=O)o1 ZINC000003815651 561682962 /nfs/dbraw/zinc/68/29/62/561682962.db2.gz VEXRXPAIHVICKW-CHJDUVSTSA-N -2 3 559.684 6.433 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)NCC(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nnn[n-]3)c(Br)c2c1 ZINC000003915709 561684743 /nfs/dbraw/zinc/68/47/43/561684743.db2.gz IRHJZJFJLQEGAZ-UHFFFAOYSA-N -2 3 612.872 5.098 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)NCC(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nn[n-]n3)c(Br)c2c1 ZINC000003915709 561684745 /nfs/dbraw/zinc/68/47/45/561684745.db2.gz IRHJZJFJLQEGAZ-UHFFFAOYSA-N -2 3 612.872 5.098 1 0 KKAFHL [O-]c1c2cc(Cl)cc1COCc1cc(Cl)cc(c1[O-])COCc1cc(Cl)cc(c1[O-])COC2 ZINC000006002590 561700984 /nfs/dbraw/zinc/70/09/84/561700984.db2.gz KTRUYAKVMFPBAU-UHFFFAOYSA-N -3 3 511.785 6.227 1 0 KKAFHL CN(C(=O)c1cc2ccccc2cc1C(=O)[C@H](c1cccc2ccccc21)P(=O)([O-])[O-])C1CCN(C(=O)c2ccc3ccccc3c2)CC1 ZINC000003986099 561692772 /nfs/dbraw/zinc/69/27/72/561692772.db2.gz XUJQPDQURBZEGJ-LHEWISCISA-N -2 3 670.702 7.625 1 0 in-vitro KKAFHL O=C([O-])C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)[N-]c1nc2ccc(Cl)cc2o1 ZINC000006718421 561703055 /nfs/dbraw/zinc/70/30/55/561703055.db2.gz ICWNTBUEKRQPME-GMAHTHKFSA-N -2 3 543.039 5.393 1 0 KKAFHL CC(C)[C@H](c1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761696 561727990 /nfs/dbraw/zinc/72/79/90/561727990.db2.gz MSPKBDSHENZXSJ-XMMPIXPASA-N -2 3 516.059 6.247 1 0 KKAFHL CCCc1ccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761648 561728032 /nfs/dbraw/zinc/72/80/32/561728032.db2.gz CLDRSJNLDPCRJL-MHZLTWQESA-N -2 3 521.679 6.300 1 0 KKAFHL CC(C)C[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761713 561728142 /nfs/dbraw/zinc/72/81/42/561728142.db2.gz YQNOXGAZMZYQEE-DEOSSOPVSA-N -2 3 513.631 6.122 1 0 KKAFHL O=C([O-])CCCCCCCCCCCCCCCOc1ccc2c(c1)occ(-c1ccc([O-])cc1)c2=O ZINC000013864231 561735264 /nfs/dbraw/zinc/73/52/64/561735264.db2.gz ZAXBXXAMAVSEBX-UHFFFAOYSA-N -2 3 508.655 8.090 1 0 KKAFHL CCCCOc1ccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000014943421 561741732 /nfs/dbraw/zinc/74/17/32/561741732.db2.gz TYICRGMXQPUREK-NDEPHWFRSA-N -2 3 551.705 6.526 1 0 KKAFHL CCCCCCc1cc2c([O-])c([C@H](c3ccccc3)[C@H]3C(=O)Oc4cc(O)c(CCCCCC)cc4[C@H]3O)c(=O)oc2cc1[O-] ZINC000014943027 561740579 /nfs/dbraw/zinc/74/05/79/561740579.db2.gz FJVQTSLWKQYTDJ-JBIUIVRGSA-N -2 3 614.735 7.556 1 0 KKAFHL O=C1OC(c2ccc([O-])c(Br)c2)(c2ccc([O-])c(Br)c2)c2c1ccc1ccccc21 ZINC000014968882 561750487 /nfs/dbraw/zinc/75/04/87/561750487.db2.gz XNHOEVIBLJHYQS-UHFFFAOYSA-N -2 3 526.180 6.238 1 0 KKAFHL O=C([O-])Cc1cc(Br)c(Oc2ccc([O-])c(C(=O)NCCCCc3ccccc3)c2)c(Br)c1 ZINC000014969327 561750537 /nfs/dbraw/zinc/75/05/37/561750537.db2.gz IIYKWHVHNIUBER-UHFFFAOYSA-N -2 3 577.269 6.089 1 0 KKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c([O-])[n-]c3ccc(-c4csc5ccccc54)cc3c2=O)cc1 ZINC000026005981 561765520 /nfs/dbraw/zinc/76/55/20/561765520.db2.gz XKEKDOOIDKQCJH-UHFFFAOYSA-N -3 3 570.667 7.172 1 0 KKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(-c4csc5ccccc45)cc3c2[O-])cc1 ZINC000026005981 561765522 /nfs/dbraw/zinc/76/55/22/561765522.db2.gz XKEKDOOIDKQCJH-UHFFFAOYSA-N -2 3 570.667 7.172 1 0 KKAFHL CCCc1nc(C(F)(F)C(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1Br ZINC000026165577 561769076 /nfs/dbraw/zinc/76/90/76/561769076.db2.gz VCEBXZBLTUKCPY-UHFFFAOYSA-N -2 3 585.331 5.846 1 0 KKAFHL CCCc1nc(C(F)(F)C(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1Br ZINC000026165577 561769078 /nfs/dbraw/zinc/76/90/78/561769078.db2.gz VCEBXZBLTUKCPY-UHFFFAOYSA-N -2 3 585.331 5.846 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)N[C@H](C)C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nnn[n-]3)c(Br)c2c1 ZINC000026174464 561770643 /nfs/dbraw/zinc/77/06/43/561770643.db2.gz UJQHXCBEBOHEHK-CQSZACIVSA-N -2 3 626.899 5.486 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)N[C@H](C)C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nn[n-]n3)c(Br)c2c1 ZINC000026174464 561770644 /nfs/dbraw/zinc/77/06/44/561770644.db2.gz UJQHXCBEBOHEHK-CQSZACIVSA-N -2 3 626.899 5.486 1 0 KKAFHL CCCc1nc(CN2CCN(c3ccccc3)C[C@H]2Cc2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026376269 561782025 /nfs/dbraw/zinc/78/20/25/561782025.db2.gz DNJLUNFRGIXFIU-JGCGQSQUSA-N -2 3 652.803 6.363 1 0 KKAFHL CCCc1nc(CN2CCN(c3ccccc3)C[C@H]2Cc2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026376269 561782026 /nfs/dbraw/zinc/78/20/26/561782026.db2.gz DNJLUNFRGIXFIU-JGCGQSQUSA-N -2 3 652.803 6.363 1 0 KKAFHL O=C([O-])c1ccc2ccc(/C=C/c3cc([O-])cc(/C=C/c4ccc5ccc(C(=O)[O-])c(O)c5n4)c3)nc2c1O ZINC000027524234 561865554 /nfs/dbraw/zinc/86/55/54/561865554.db2.gz OATRQTNJVGIPHU-FACPPWRESA-N -3 3 520.497 5.637 1 0 KKAFHL O=C(NCCc1ccc(-c2ccccc2)cc1)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)([O-])[O-] ZINC000027558053 561870030 /nfs/dbraw/zinc/87/00/30/561870030.db2.gz GROHVXRLVZHFFW-MHZLTWQESA-N -2 3 528.545 5.248 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nnn[n-]3)c(Cl)c2c1 ZINC000027657390 561878025 /nfs/dbraw/zinc/87/80/25/561878025.db2.gz SKLCXBDPCHTTOR-UHFFFAOYSA-N -2 3 511.369 5.872 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nn[n-]n3)c(Cl)c2c1 ZINC000027657390 561878027 /nfs/dbraw/zinc/87/80/27/561878027.db2.gz SKLCXBDPCHTTOR-UHFFFAOYSA-N -2 3 511.369 5.872 1 0 KKAFHL CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCCN(CC(=O)[O-])CC(=O)[O-])cc2)[C@H]1O ZINC000028524989 561931010 /nfs/dbraw/zinc/93/10/10/561931010.db2.gz GKEJWKKCCKBPTI-KKLWWLSJSA-N -2 3 660.874 5.420 1 0 KKAFHL CC(C)=CCC/C(C)=C/CC(C/C=C(\C)CNc1ccccc1C(=O)[O-])(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000028713748 561954208 /nfs/dbraw/zinc/95/42/08/561954208.db2.gz GNKAAMKWUBPWRS-KLCVKJMQSA-N -5 3 515.480 5.268 1 0 KKAFHL CC(=O)Nc1ccc2nc(-c3ccc(-c4ccccc4C(=O)[O-])cc3)n(Cc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c(=O)c2c1 ZINC000028757785 561956928 /nfs/dbraw/zinc/95/69/28/561956928.db2.gz DISVICNCOHCRIW-UHFFFAOYSA-N -2 3 633.668 6.283 1 0 KKAFHL CC(=O)Nc1ccc2nc(-c3ccc(-c4ccccc4C(=O)[O-])cc3)n(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c(=O)c2c1 ZINC000028757785 561956930 /nfs/dbraw/zinc/95/69/30/561956930.db2.gz DISVICNCOHCRIW-UHFFFAOYSA-N -2 3 633.668 6.283 1 0 KKAFHL COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N=C(c2ccc(C(=O)[O-])cc2)c2cc4c(cc2N3C)C(C)(C)CCC4(C)C)cc1 ZINC000028824166 561969181 /nfs/dbraw/zinc/96/91/81/561969181.db2.gz TVWGCBILLCSIPY-UHFFFAOYSA-N -2 3 623.775 7.794 1 0 KKAFHL COc1ccc(-c2cc(=O)c3c([O-])cc([O-])c(-c4cc(-c5cc(=O)c6ccc(OC)cc6o5)ccc4OC)c3o2)cc1 ZINC000070450948 560049051 /nfs/dbraw/zinc/04/90/51/560049051.db2.gz YCPPJISCWDRBBD-UHFFFAOYSA-N -2 3 564.546 6.337 1 0 biogenic,in-vitro KKAFHL CCc1cc2c([nH]1)CCc1c(CCc3c([O-])c(OC)c(OCCCO)c4c(=O)cc(-c5ccc([O-])cc5)oc34)cccc1-2 ZINC000103533206 560050899 /nfs/dbraw/zinc/05/08/99/560050899.db2.gz ZEONGJMDOAOEKU-UHFFFAOYSA-N -2 3 580.657 5.868 1 0 biogenic,in-vitro KKAFHL COc1c([O-])cc2oc(-c3ccc([O-])c(CCCCCC[C@H](C)COC(C)=O)c3)c(O)c(=O)c2c1OC ZINC000014645684 560223621 /nfs/dbraw/zinc/22/36/21/560223621.db2.gz PEZYILOZNWLRTK-INIZCTEOSA-N -2 3 514.571 5.286 1 0 biogenic,in-vitro KKAFHL [O-]c1c(Br)cc(Br)cc1Oc1c(Br)ccc(Br)c1[O-] ZINC000044031622 562651551 /nfs/dbraw/zinc/65/15/51/562651551.db2.gz SFRUBLKYXLNPMS-UHFFFAOYSA-N -2 3 517.793 5.940 1 0 KKAFHL COc1cc(=O)c2c([O-])cc(-c3ccc(OC)c(-c4c([O-])cc5oc(-c6ccc(O)cc6)cc(=O)c5c4[O-])c3)oc-2c1 ZINC000044352553 562655163 /nfs/dbraw/zinc/65/51/63/562655163.db2.gz JPWWBJLDWCIZJM-UHFFFAOYSA-N -3 3 566.518 5.740 1 0 KKAFHL COc1cc(=O)c2c([O-])cc(-c3ccc(OC)c(-c4c([O-])cc5oc(-c6ccc([O-])cc6)cc(=O)c5c4[O-])c3)oc-2c1 ZINC000044352553 562655164 /nfs/dbraw/zinc/65/51/64/562655164.db2.gz JPWWBJLDWCIZJM-UHFFFAOYSA-N -4 3 566.518 5.740 1 0 KKAFHL O=c1oc(-c2ccc([O-])cc2)cn2cc(-c3ccc([O-])c(I)c3)c(-c3ccc(O)cc3)c12 ZINC000044417659 562657174 /nfs/dbraw/zinc/65/71/74/562657174.db2.gz VCJNERXEMOVASY-UHFFFAOYSA-N -2 3 537.309 5.615 1 0 KKAFHL O=S(=O)([N-]c1ccc2c(c1)Cc1cc([N-]S(=O)(=O)c3cccc(Br)c3)ccc1-2)c1cccc(Br)c1 ZINC000049872334 562689946 /nfs/dbraw/zinc/68/99/46/562689946.db2.gz FKXGJVSVJAUPEU-UHFFFAOYSA-N -2 3 634.371 6.384 1 0 KKAFHL O=S(=O)([N-]c1ccc2c(c1)Cc1cc([N-]S(=O)(=O)c3cccc(Cl)c3)ccc1-2)c1cccc(Cl)c1 ZINC000049877875 562690330 /nfs/dbraw/zinc/69/03/30/562690330.db2.gz FQQFAGBHFSNKJO-UHFFFAOYSA-N -2 3 545.469 6.166 1 0 KKAFHL COc1ccc(-c2oc3c(Cc4c([O-])c(OC)c(O)c5c(=O)c(OC)c(-c6ccc(OC)cc6)oc45)c(=O)c(OC)c([O-])c-3c([O-])c2OC)cc1 ZINC000082158484 562741136 /nfs/dbraw/zinc/74/11/36/562741136.db2.gz PCEQWQQXZCRNCK-UHFFFAOYSA-N -3 3 700.649 5.698 1 0 KKAFHL COc1ccc(-c2oc3c(Cc4c([O-])c(OC)c([O-])c5c(=O)c(OC)c(-c6ccc(OC)cc6)oc45)c(=O)c(OC)c([O-])c-3c([O-])c2OC)cc1 ZINC000082158484 562741137 /nfs/dbraw/zinc/74/11/37/562741137.db2.gz PCEQWQQXZCRNCK-UHFFFAOYSA-N -4 3 700.649 5.698 1 0 KKAFHL CC[C@H](c1cc(I)c([O-])c(I)c1)[C@H](CC)c1cc(I)c([O-])c(I)c1 ZINC000095535852 562753869 /nfs/dbraw/zinc/75/38/69/562753869.db2.gz HOKKKDLMPLLHOL-VXGBXAGGSA-N -2 3 773.956 7.204 1 0 KKAFHL COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(C)cc6)cc(=O)c-5c([O-])c4[O-])ccc3O[C@H]2CO)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000095536706 562754030 /nfs/dbraw/zinc/75/40/30/562754030.db2.gz DRQHEEXWOUGFAE-JYBRNLSSSA-N -2 3 774.779 6.405 1 0 KKAFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@@H](S(=O)(=O)[O-])[C@@H]2C3=O ZINC000095564124 562764197 /nfs/dbraw/zinc/76/41/97/562764197.db2.gz VYZBIJXUFDJCGJ-GSFZQXJCSA-N -3 3 710.842 6.186 1 0 KKAFHL O=C([O-])c1ccc(OCCc2c3cc(Cl)ccc3n(C(c3ccccc3)c3ccccc3)c2CC[N-]S(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000095613296 562786206 /nfs/dbraw/zinc/78/62/06/562786206.db2.gz WFCDAUHDFNBIAY-UHFFFAOYSA-N -2 3 734.101 9.080 1 0 KKAFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@@H](O)[C@]2(O)C3=O ZINC000096903673 562797992 /nfs/dbraw/zinc/79/79/92/562797992.db2.gz DDHIBLNIKXAEPQ-VGEKEGQLSA-N -2 3 662.776 5.405 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc(I)cc3)c1)C1CC1)CCCCCC2 ZINC000100764442 562807782 /nfs/dbraw/zinc/80/77/82/562807782.db2.gz KDCDFBRQEIKTIR-XMMPIXPASA-N -2 3 605.494 5.952 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc(I)cc3)c1)C1CC1)CCCCCC2 ZINC000100764442 562807783 /nfs/dbraw/zinc/80/77/83/562807783.db2.gz KDCDFBRQEIKTIR-XMMPIXPASA-N -2 3 605.494 5.952 1 0 KKAFHL O=c1cc(C(CC2CC2)CC2CC2)oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c2ccccc2)c1)C1CC1 ZINC000101258654 562810085 /nfs/dbraw/zinc/81/00/85/562810085.db2.gz VFFLYJLYWKMAOD-NDEPHWFRSA-N -2 3 519.663 6.372 1 0 KKAFHL O=c1oc(C(CC2CC2)CC2CC2)cc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c2ccccc2)c1)C1CC1 ZINC000101258654 562810086 /nfs/dbraw/zinc/81/00/86/562810086.db2.gz VFFLYJLYWKMAOD-NDEPHWFRSA-N -2 3 519.663 6.372 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3cc(Cl)cc(Cl)c3)c1)C1CC1)CCCCCC2 ZINC000102186226 562812878 /nfs/dbraw/zinc/81/28/78/562812878.db2.gz MASKAPCMEHBWHG-XMMPIXPASA-N -2 3 548.488 6.654 1 0 KKAFHL CCCCCC[C@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1)C(=O)[O-] ZINC000103250194 562820189 /nfs/dbraw/zinc/82/01/89/562820189.db2.gz PFPOGVJUSRHQRU-QFIPXVFZSA-N -2 3 539.126 8.180 1 0 KKAFHL COc1ccccc1[N-]C(=S)Sc1nc(Nc2cccc(C)c2)nc(SC(=S)[N-]c2ccccc2OC)n1 ZINC000103291089 562824233 /nfs/dbraw/zinc/82/42/33/562824233.db2.gz NBDIJEIENFLLQN-UHFFFAOYSA-N -2 3 580.786 6.919 1 0 KKAFHL COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6Cl)cc(=O)c-5c([O-])c4[O-])ccc3O[C@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl ZINC000150537527 562844029 /nfs/dbraw/zinc/84/40/29/562844029.db2.gz XDGDPJLHUMZQBN-OMGNGIFRSA-N -2 3 884.505 8.402 1 0 KKAFHL O=C(N=C([O-])N(SN(C(=O)[N-]C(=O)c1c(F)cccc1F)c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1c(F)cccc1F ZINC000150584600 562845757 /nfs/dbraw/zinc/84/57/57/562845757.db2.gz LLNNWKXKDNCWAP-UHFFFAOYSA-N -2 3 651.425 7.526 1 0 KKAFHL O=C([N-]C(=O)N(SN(C(=O)[N-]C(=O)c1c(F)cccc1F)c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1c(F)cccc1F ZINC000150584600 562845758 /nfs/dbraw/zinc/84/57/58/562845758.db2.gz LLNNWKXKDNCWAP-UHFFFAOYSA-N -2 3 651.425 7.526 1 0 KKAFHL CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(C)C)cc3)C2=O)c([O-])c1 ZINC000164849922 562849780 /nfs/dbraw/zinc/84/97/80/562849780.db2.gz CINWDGRLSZBYBJ-PMERELPUSA-N -2 3 682.614 6.886 1 0 KKAFHL Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(C[N-]C(=O)C(F)(F)F)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000219223132 562877989 /nfs/dbraw/zinc/87/79/89/562877989.db2.gz JGLCKAMQSKRYAP-UHFFFAOYSA-N -2 3 570.955 5.542 1 0 in-vitro KKAFHL CCCN(CC)C(=O)COc1cc2c([O-])c3c([O-])c(C)c4c(c13)C(=O)[C@](C)(O4)O/C=C\[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)/C=C\C=C(\C)C(=O)N2 ZINC000299827166 562884072 /nfs/dbraw/zinc/88/40/72/562884072.db2.gz YIIVNLGOCABZSY-QJYJECOXSA-N -2 3 824.965 5.686 1 0 KKAFHL O=C(/C=C/c1noc(-c2cc(Cl)c([O-])cc2[O-])c1-c1ccc(O)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000299827389 562884126 /nfs/dbraw/zinc/88/41/26/562884126.db2.gz GJOOIZHFPGHQPL-BQYQJAHWSA-N -2 3 586.859 6.448 1 0 KKAFHL CO[C@@]1(C/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O)C(=O)c2c([O-])cc(C)c3c([O-])c(C)c(O)c(c32)C1=O ZINC000299828035 562884274 /nfs/dbraw/zinc/88/42/74/562884274.db2.gz GQARNKWPEKMBHX-MTXKEFDESA-N -2 3 540.653 5.313 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(OCC(=O)NC(C)(C)C)cc(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299829119 562884724 /nfs/dbraw/zinc/88/47/24/562884724.db2.gz KONKKPPEUAHNDJ-IJKBFNKPSA-N -2 3 810.938 5.342 1 0 KKAFHL COc1c([O-])c2c(C)cc([O-])c3c2c(c1O)C(=O)[C@@](C)(C/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O)C3=O ZINC000299840990 562888689 /nfs/dbraw/zinc/88/86/89/562888689.db2.gz XFJLLRGDDBWUKY-PMSZGIBZSA-N -2 3 540.653 5.634 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(OCC(=O)N5CCCC5)cc(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299843838 562889057 /nfs/dbraw/zinc/88/90/57/562889057.db2.gz OFFBKACOAWRZCJ-RILFGKQZSA-N -2 3 808.922 5.050 1 0 KKAFHL CCN(CC)C(=O)COc1cc2c([O-])c3c([O-])c(C)c4c(c13)C(=O)[C@](C)(O4)O/C=C\[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C\C=C(C)C(=O)N2 ZINC000299844318 562889290 /nfs/dbraw/zinc/88/92/90/562889290.db2.gz VFYNXKZVOUXHDX-IEAISHDHSA-N -2 3 810.938 5.296 1 0 KKAFHL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5ccc([O-])cc5)n(-c5ccc(F)cc5)c4=S)CC3)c(F)cc2c1=O ZINC000299865200 562894350 /nfs/dbraw/zinc/89/43/50/562894350.db2.gz SRVLXIGNEWWQGW-UHFFFAOYSA-N -2 3 630.677 5.182 1 0 KKAFHL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5ccccc5[O-])n(-c5ccccc5)c4=S)CC3)c(F)cc2c1=O ZINC000299865295 562894352 /nfs/dbraw/zinc/89/43/52/562894352.db2.gz TWFPTWOIRXXQAP-UHFFFAOYSA-N -2 3 612.687 5.043 1 0 KKAFHL O=C([O-])c1cc(-c2ccc(CNC(=S)c3ccc(-c4nnn[n-]4)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 ZINC000299866498 562894672 /nfs/dbraw/zinc/89/46/72/562894672.db2.gz VYNWLYGZBSRGNF-UHFFFAOYSA-N -2 3 550.431 5.190 1 0 KKAFHL O=C([O-])c1cc(-c2ccc(CNC(=S)c3ccc(-c4nn[n-]n4)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 ZINC000299866498 562894673 /nfs/dbraw/zinc/89/46/73/562894673.db2.gz VYNWLYGZBSRGNF-UHFFFAOYSA-N -2 3 550.431 5.190 1 0 KKAFHL COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccccc3)C(=O)c3cc(C(F)(F)F)c([O-])cc3[O-])cc2)cc1 ZINC000653756242 562911012 /nfs/dbraw/zinc/91/10/12/562911012.db2.gz VRIUJSRPMPNMSV-UHFFFAOYSA-N -2 3 564.560 6.244 1 0 KKAFHL CCCCCOc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653785004 562912321 /nfs/dbraw/zinc/91/23/21/562912321.db2.gz SFSWFZDKBOSBEU-ABYGYWHVSA-N -2 3 550.560 5.028 1 0 KKAFHL Cc1cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](C4(O)CCCCC4)[C@@H](O)[C@H](O)[C@H]3O)c2c([O-])c1C(=O)CCc1ccccc1CCc1ccccc1 ZINC000085511597 565135161 /nfs/dbraw/zinc/13/51/61/565135161.db2.gz AOYWETSWDSKOJZ-HAHISVAYSA-N -2 3 684.782 5.034 1 0 biogenic,in-vitro KKAFHL COc1c([O-])c([C@H](CCC(C)C)Cc2cccc3c4cc[nH]c4ccc23)c2oc(-c3ccc([O-])cc3)cc(=O)c2c1OCCCO ZINC000103533184 565194587 /nfs/dbraw/zinc/19/45/87/565194587.db2.gz KGZCQUAWBXTMMO-RUZDIDTESA-N -2 3 620.722 7.824 1 0 biogenic,in-vitro KKAFHL CCCCc1nn(-c2ccccc2Cl)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001554901 561677705 /nfs/dbraw/zinc/67/77/05/561677705.db2.gz APUHMFHZEQXENQ-UHFFFAOYSA-N -2 3 513.001 6.004 1 0 KKAFHL CCCCc1nn(-c2ccccc2Cl)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001554901 561677706 /nfs/dbraw/zinc/67/77/06/561677706.db2.gz APUHMFHZEQXENQ-UHFFFAOYSA-N -2 3 513.001 6.004 1 0 KKAFHL COc1cc(OC)c2c([O-])c3c(c(-c4c5cc(OC)cc(OC)c5c([O-])c5c4[C@H](OC(C)=O)[C@H](C)OC5)c2c1)[C@H](OC(C)=O)[C@H](C)OC3 ZINC000003925458 561686526 /nfs/dbraw/zinc/68/65/26/561686526.db2.gz PEDZYCDSAWVMRN-DZEHZSJLSA-N -2 3 662.688 6.151 1 0 KKAFHL O=C(Nc1cc(Cl)c(Cl)cc1NC(=O)c1cccc(-c2ccccc2)c1[O-])c1cccc(-c2ccccc2)c1[O-] ZINC000002009013 561680536 /nfs/dbraw/zinc/68/05/36/561680536.db2.gz KWGQGSAFGFSQSG-UHFFFAOYSA-N -2 3 569.444 8.243 1 0 KKAFHL CCCc1ccc(S(=O)(=O)[N-]c2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761647 561727929 /nfs/dbraw/zinc/72/79/29/561727929.db2.gz CLDRSJNLDPCRJL-HHHXNRCGSA-N -2 3 521.679 6.300 1 0 KKAFHL CC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761692 561728049 /nfs/dbraw/zinc/72/80/49/561728049.db2.gz YXDSUTZGWOOLTI-OAQYLSRUSA-N -2 3 502.032 6.001 1 0 KKAFHL CC[C@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc([N-]S(=O)(=O)c3ccc(OC)cc3)c2)C2CC2)c(=O)o1 ZINC000014943348 561741424 /nfs/dbraw/zinc/74/14/24/561741424.db2.gz VEXRXPAIHVICKW-YKGWIAGDSA-N -2 3 559.684 6.433 1 0 KKAFHL CC[C@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c2)C2CC2)c(=O)o1 ZINC000014943351 561741438 /nfs/dbraw/zinc/74/14/38/561741438.db2.gz SEUIMKBYBKTVTL-ONOMSOESSA-N -2 3 564.103 7.078 1 0 KKAFHL CC(=O)c1c(O)c(C)c([O-])c(Cc2c3c(c([O-])c4c2O[C@H](c2ccccc2)CC4=O)C=CC(C)(C)O3)c1O ZINC000014557544 561739694 /nfs/dbraw/zinc/73/96/94/561739694.db2.gz AKTBFFHJRRKAMX-NRFANRHFSA-N -2 3 516.546 5.502 1 0 KKAFHL CC[C@@H](c1ccc([O-])c(I)c1)[C@H](CC)c1cc(I)c([O-])c(I)c1 ZINC000025965174 561763033 /nfs/dbraw/zinc/76/30/33/561763033.db2.gz UJNOMSBKKJBHLS-QWHCGFSZSA-N -2 3 648.060 6.599 1 0 KKAFHL CC[C@H](c1ccc([O-])c(I)c1)[C@H](CC)c1cc(I)c([O-])c(I)c1 ZINC000025965169 561763048 /nfs/dbraw/zinc/76/30/48/561763048.db2.gz UJNOMSBKKJBHLS-CHWSQXEVSA-N -2 3 648.060 6.599 1 0 KKAFHL O=C(Nc1ccc(OCCCCCCCn2cnnn2)cc1)c1c([O-])[n-]c2ccc(-c3cc4ccccc4s3)cc2c1=O ZINC000026005281 561765526 /nfs/dbraw/zinc/76/55/26/561765526.db2.gz PRPHKUDXICJZSD-UHFFFAOYSA-N -2 3 594.697 6.384 1 0 KKAFHL CCCc1c([O-])c(C(=O)c2ccccc2[O-])ccc1OCc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000026272887 561777402 /nfs/dbraw/zinc/77/74/02/561777402.db2.gz XOYUIDGKEKKNEV-UCQKPKSFSA-N -3 3 505.617 6.189 1 0 KKAFHL CCCCc1nn(-c2cccc(Cl)c2Cl)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026656592 561809508 /nfs/dbraw/zinc/80/95/08/561809508.db2.gz YLBHFBIPYGOZPT-UHFFFAOYSA-N -2 3 547.446 6.658 1 0 KKAFHL CCCCc1nn(-c2cccc(Cl)c2Cl)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026656592 561809510 /nfs/dbraw/zinc/80/95/10/561809510.db2.gz YLBHFBIPYGOZPT-UHFFFAOYSA-N -2 3 547.446 6.658 1 0 KKAFHL CC(C)=CCC[C@H](C)[C@H](C(=O)NC1CCCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(CP(=O)([O-])[O-])cc1 ZINC000026674750 561813564 /nfs/dbraw/zinc/81/35/64/561813564.db2.gz LJZUIVDUKOZJED-YUDQIZAISA-N -2 3 598.677 5.935 1 0 KKAFHL CC(C)=CCC[C@@H](C)[C@H](C(=O)NC1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(CP(=O)([O-])[O-])cc1 ZINC000026734203 561817126 /nfs/dbraw/zinc/81/71/26/561817126.db2.gz UZLGCGLUDIIKAU-NLGDKJDOSA-N -2 3 607.732 6.731 1 0 KKAFHL CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2c(F)cccc2Oc2c([O-])cccc2C(=O)[O-])cc1 ZINC000027081697 561835155 /nfs/dbraw/zinc/83/51/55/561835155.db2.gz MGROGDYEVRLUOO-ARRMVWEYSA-N -2 3 578.681 6.728 1 0 KKAFHL CN(CC(=O)NC1CCN(C(=O)c2ccc3ccccc3c2)CC1)C(=O)c1cc2ccccc2cc1C(=O)[C@H](c1cccc2ccccc21)P(=O)([O-])[O-] ZINC000027870713 561888210 /nfs/dbraw/zinc/88/82/10/561888210.db2.gz AHCKCCPZYZNBRQ-FAIXQHPJSA-N -2 3 727.754 6.741 1 0 KKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])P(=O)([O-])[O-] ZINC000028756659 561956412 /nfs/dbraw/zinc/95/64/12/561956412.db2.gz HHELCLHDYXLYEA-JACBCRMKSA-N -3 3 505.592 5.544 1 0 KKAFHL CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)c(=O)c(-c1ccccc1)c2[O-] ZINC000028761744 561958204 /nfs/dbraw/zinc/95/82/04/561958204.db2.gz HTQGMMBDBJRNRP-UHFFFAOYSA-N -2 3 505.603 5.893 1 0 KKAFHL CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)c(=O)c(-c1ccccc1)c2[O-] ZINC000028761744 561958206 /nfs/dbraw/zinc/95/82/06/561958206.db2.gz HTQGMMBDBJRNRP-UHFFFAOYSA-N -2 3 505.603 5.893 1 0 KKAFHL CCCN1c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C ZINC000028824162 561969140 /nfs/dbraw/zinc/96/91/40/561969140.db2.gz RAJOVFJSIKUPMV-UHFFFAOYSA-N -2 3 639.793 8.704 1 0 KKAFHL CCCc1c([O-])c(C(C)=O)cc(Cl)c1OCCCCCOc1cc2c(cc1C(C)=O)CC[C@@H](C(=O)[O-])O2 ZINC000029547125 562030260 /nfs/dbraw/zinc/03/02/60/562030260.db2.gz QVSDLEYKKGQAPN-QHCPKHFHSA-N -2 3 533.017 5.810 1 0 KKAFHL COc1cc(O)c2c(=O)cc(-c3ccc(Oc4c([O-])cc5oc(-c6ccc([O-])cc6)cc(=O)c5c4[O-])cc3)oc2c1 ZINC000070454231 560048521 /nfs/dbraw/zinc/04/85/21/560048521.db2.gz YEMFTKDEHYFESW-UHFFFAOYSA-N -3 3 552.491 5.857 1 0 biogenic,in-vitro KKAFHL COc1c([O-])c([C@H](CCC(C)C)c2cc[nH]c2)c2oc(-c3ccc([O-])cc3)cc(=O)c2c1OCCCO ZINC000103533236 560050895 /nfs/dbraw/zinc/05/08/95/560050895.db2.gz CTAHMRIMLMVHDY-OAQYLSRUSA-N -2 3 506.575 5.323 1 0 biogenic,in-vitro KKAFHL O=c1cc(-c2ccc(O)cc2)oc2cc([O-])c(-c3c([O-])cc(O)c4c3O[C@@H](c3ccc(O)cc3)CC4=O)c([O-])c12 ZINC000006041137 560204788 /nfs/dbraw/zinc/20/47/88/560204788.db2.gz GOWPRLQSQBLCOZ-HSZRJFAPSA-N -3 3 540.480 5.067 1 0 biogenic,in-vitro KKAFHL CC1(C)CC[C@]2(C(=O)[O-])CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](OC(=O)c6ccc([O-])cc6)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1 ZINC000044308235 562654242 /nfs/dbraw/zinc/65/42/42/562654242.db2.gz VGODRAUARQJBJM-FCWPOGGHSA-N -2 3 592.817 7.775 1 0 in-vitro KKAFHL CC1(C)CC[C@]2(C(=O)[O-])CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](OC(=O)c6ccc([O-])cc6)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1 ZINC000044359173 562655413 /nfs/dbraw/zinc/65/54/13/562655413.db2.gz LWRHKINOBJNENZ-MZCCJTIUSA-N -2 3 576.818 8.804 1 0 KKAFHL Cn1c2cc([S@@](=O)CCCn3cccc3)c([O-])cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)[N-]C1=O ZINC000044430299 562657438 /nfs/dbraw/zinc/65/74/38/562657438.db2.gz FMCCVTFUOPGACL-DIPNUNPCSA-N -2 3 532.021 5.241 1 0 KKAFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@H](O)[C@]2(O)C3=O ZINC000049650314 562668101 /nfs/dbraw/zinc/66/81/01/562668101.db2.gz DDHIBLNIKXAEPQ-GLPUFRAVSA-N -2 3 662.776 5.405 1 0 KKAFHL COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC=C(C)C)cc(=O)c-5c([O-])c4[O-])ccc3O[C@@H]2CO)ccc1OCC=C(C)C ZINC000049694817 562669829 /nfs/dbraw/zinc/66/98/29/562669829.db2.gz IFEIUFUMDATZMQ-KAODMTDESA-N -2 3 616.663 6.443 1 0 KKAFHL O=C1C[C@H](c2ccc(O)c(-c3cc([C@H]4CC(=O)c5ccc([O-])cc5O4)ccc3O)c2)Oc2cc([O-])ccc21 ZINC000071331418 562719266 /nfs/dbraw/zinc/71/92/66/562719266.db2.gz ZRRFOGPAHWYWFT-VSGBNLITSA-N -2 3 510.498 5.589 1 0 KKAFHL O=C([O-])c1cn(-c2ccc(Br)cc2)c2ccc(Cc3cccc(Cl)c3F)c([O-])c2c1=O ZINC000072113411 562722332 /nfs/dbraw/zinc/72/23/32/562722332.db2.gz BCXSEBPRJZBPHN-UHFFFAOYSA-N -2 3 502.723 5.540 1 0 KKAFHL O=C([O-])c1cn(-c2ccc(Br)cc2)c2ccc(Cc3cccc(Cl)c3F)c(=O)c-2c1[O-] ZINC000072113411 562722333 /nfs/dbraw/zinc/72/23/33/562722333.db2.gz BCXSEBPRJZBPHN-UHFFFAOYSA-N -2 3 502.723 5.540 1 0 KKAFHL CCCc1cc(I)c([O-])c(-c2cc(CCC)cc(I)c2[O-])c1 ZINC000073295813 562737701 /nfs/dbraw/zinc/73/77/01/562737701.db2.gz NRFQDUTXRCIDDB-UHFFFAOYSA-N -2 3 522.164 5.879 1 0 KKAFHL CC[C@@H](c1cc(I)c([O-])c(I)c1)[C@H](CC)c1cc(I)c([O-])c(I)c1 ZINC000095535851 562753880 /nfs/dbraw/zinc/75/38/80/562753880.db2.gz HOKKKDLMPLLHOL-TXEJJXNPSA-N -2 3 773.956 7.204 1 0 KKAFHL COc1ccc(NC(=O)COc2cc(=O)c3c([O-])c([O-])c(-c4ccc5c(c4)O[C@@H](c4ccc(OCC(=O)Nc6ccc(OC)cc6)c(OC)c4)[C@@H](CO)O5)oc-3c2)cc1 ZINC000095536773 562754128 /nfs/dbraw/zinc/75/41/28/562754128.db2.gz KISBLJIONNDZHV-WGYIJZORSA-N -2 3 806.777 5.805 1 0 KKAFHL COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6)cc(=O)c-5c([O-])c4[O-])ccc3O[C@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000095536765 562754152 /nfs/dbraw/zinc/75/41/52/562754152.db2.gz VVMJPLHVXLEJDP-OMGNGIFRSA-N -2 3 815.615 7.095 1 0 KKAFHL CC(=O)OCC(CCCNC(=O)c1ccc2cccnc2c1[O-])(CCCNC(=O)c1ccc2cccnc2c1[O-])CCCNC(=O)c1ccc2cccnc2c1[O-] ZINC000095546188 562758379 /nfs/dbraw/zinc/75/83/79/562758379.db2.gz PPTCXWMBMZTNBJ-UHFFFAOYSA-N -3 3 772.859 5.928 1 0 KKAFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@H](O)[C@@H]2C3=O ZINC000095558136 562762367 /nfs/dbraw/zinc/76/23/67/562762367.db2.gz LJUARHDVFLLQMF-QHVDJHRVSA-N -2 3 646.777 6.290 1 0 KKAFHL CN(C(=O)N(C)c1ccc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(=O)[O-])c3)cc2c1)c1ccc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(=O)[O-])c3)cc2c1 ZINC000095615158 562787146 /nfs/dbraw/zinc/78/71/46/562787146.db2.gz SNBLOYXPRWCQIP-UHFFFAOYSA-N -4 3 807.690 7.990 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c1)C1CC1)CCCCCC2 ZINC000100763717 562807674 /nfs/dbraw/zinc/80/76/74/562807674.db2.gz XHHYDBYLJJOWLO-DEOSSOPVSA-N -2 3 514.043 6.001 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c1)C1CC1)CCCCCC2 ZINC000100763717 562807675 /nfs/dbraw/zinc/80/76/75/562807675.db2.gz XHHYDBYLJJOWLO-DEOSSOPVSA-N -2 3 514.043 6.001 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3cccc(Cl)c3)c1)C1CC1)CCCCCC2 ZINC000100764414 562807747 /nfs/dbraw/zinc/80/77/47/562807747.db2.gz FEGPWHLGQBDXBX-XMMPIXPASA-N -2 3 514.043 6.001 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3cccc(Cl)c3)c1)C1CC1)CCCCCC2 ZINC000100764414 562807748 /nfs/dbraw/zinc/80/77/48/562807748.db2.gz FEGPWHLGQBDXBX-XMMPIXPASA-N -2 3 514.043 6.001 1 0 KKAFHL Cc1cc([O-])c2c3c(cc4c(c13)O[C@H](C)C4(C)C)C([O-])=C(N=c1c(=O)c3cc4c(c5c(C)cc([O-])c(c1=O)c35)O[C@@H](C)C4(C)C)C2=O ZINC000169369336 562864708 /nfs/dbraw/zinc/86/47/08/562864708.db2.gz ZXZDKGDDONNRNS-ZKOFCECBSA-N -3 3 631.681 5.236 1 0 KKAFHL CCCN(CC)C(=O)COc1cc2c([O-])c3c([O-])c(C)c4c(c13)C(=O)[C@](C)(O4)O/C=C\[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C\C=C(\C)C(=O)N2 ZINC000299827176 562884068 /nfs/dbraw/zinc/88/40/68/562884068.db2.gz YIIVNLGOCABZSY-RIGRZHRLSA-N -2 3 824.965 5.686 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(-[n+]5ccccc5)c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299841367 562888844 /nfs/dbraw/zinc/88/88/44/562888844.db2.gz ZLHIFQOJNDSGIX-YRIRPVHASA-O -2 3 775.872 5.031 1 0 KKAFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@@H]1O[C@@]12C3=O ZINC000299854218 562891323 /nfs/dbraw/zinc/89/13/23/562891323.db2.gz WCBINTABDRSBOM-OVXUXSRTSA-N -2 3 644.761 6.451 1 0 KKAFHL CCCCCOc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O2 ZINC000653887471 562917014 /nfs/dbraw/zinc/91/70/14/562917014.db2.gz AWIJZJKQVBMQJN-LEAFIULHSA-N -2 3 550.560 5.028 1 0 KKAFHL COc1ccc([C@@H]2[C@@H](c3ccc(OC)cc3)[C@H](C(=O)c3c(O)cc([O-])cc3OC)[C@H]2C(=O)c2c(O)cc([O-])cc2OC)cc1 ZINC000095910520 565178054 /nfs/dbraw/zinc/17/80/54/565178054.db2.gz LGEMPWRJRVIUDN-CKROWEISSA-N -2 3 600.620 5.423 1 0 biogenic,in-vitro KKAFHL COc1ccc([C@@H]2Oc3cc([O-])cc(O)c3C(=O)[C@@H]2[C@@H]2C(=O)c3c(O)cc([O-])cc3C[C@@H]2c2ccc(OC)cc2)cc1 ZINC000095912404 291980163 /nfs/dbraw/zinc/98/01/63/291980163.db2.gz YUUBATVWRQNEAM-VVJJFGEOSA-N -2 3 568.578 5.298 1 0 biogenic,in-vitro KKAFHL CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c2)C2CC2)c(=O)o1 ZINC000014943350 561741416 /nfs/dbraw/zinc/74/14/16/561741416.db2.gz SEUIMKBYBKTVTL-KCWXNJEJSA-N -2 3 564.103 7.078 1 0 KKAFHL CC[C@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c2)C2CC2)c(=O)o1 ZINC000014943349 561741499 /nfs/dbraw/zinc/74/14/99/561741499.db2.gz SEUIMKBYBKTVTL-PBBNMVCDSA-N -2 3 564.103 7.078 1 0 KKAFHL Cc1cccc(C)c1S(=O)(=O)[N-]c1cccc([C@@H](c2c([O-])c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000014943425 561741688 /nfs/dbraw/zinc/74/16/88/561741688.db2.gz IGPFSCHANMGPFR-VWLOTQADSA-N -2 3 507.652 5.964 1 0 KKAFHL CCCCOc1ccc(S(=O)(=O)[N-]c2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000014943420 561741746 /nfs/dbraw/zinc/74/17/46/561741746.db2.gz TYICRGMXQPUREK-MUUNZHRXSA-N -2 3 551.705 6.526 1 0 KKAFHL O=C([O-])Cc1cc(Br)c(Oc2ccc([O-])c(C(=O)Nc3ccccc3)c2)c(Br)c1 ZINC000014969310 561750522 /nfs/dbraw/zinc/75/05/22/561750522.db2.gz QEDNCYVOSFGOAX-UHFFFAOYSA-N -2 3 521.161 5.589 1 0 KKAFHL CC[C@@H](c1ccc([O-])c(I)c1)[C@@H](CC)c1cc(I)c([O-])c(I)c1 ZINC000025965163 561762989 /nfs/dbraw/zinc/76/29/89/561762989.db2.gz UJNOMSBKKJBHLS-STQMWFEESA-N -2 3 648.060 6.599 1 0 KKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cc(-c4ccc5ccccc5c4)ccc3c2[O-])cc1 ZINC000026005754 561765516 /nfs/dbraw/zinc/76/55/16/561765516.db2.gz PVXDUPRKROYCSC-UHFFFAOYSA-N -2 3 564.638 7.523 1 0 KKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c([O-])[n-]c3cc(-c4cc5ccccc5s4)ccc3c2=O)cc1 ZINC000026006828 561765592 /nfs/dbraw/zinc/76/55/92/561765592.db2.gz GMOUSMQVYSYGJZ-UHFFFAOYSA-N -3 3 570.667 7.584 1 0 KKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cc(-c4cc5ccccc5s4)ccc3c2[O-])cc1 ZINC000026006828 561765593 /nfs/dbraw/zinc/76/55/93/561765593.db2.gz GMOUSMQVYSYGJZ-UHFFFAOYSA-N -2 3 570.667 7.584 1 0 KKAFHL CCCCN(Cc1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c1C(=O)[O-])Cc1ccccc1 ZINC000026294317 561781177 /nfs/dbraw/zinc/78/11/77/561781177.db2.gz SRXSOZZKVVOABF-UHFFFAOYSA-N -2 3 563.706 6.232 1 0 KKAFHL CCCCN(Cc1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c1C(=O)[O-])Cc1ccccc1 ZINC000026294317 561781179 /nfs/dbraw/zinc/78/11/79/561781179.db2.gz SRXSOZZKVVOABF-UHFFFAOYSA-N -2 3 563.706 6.232 1 0 KKAFHL CCCC[C@@H](CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)[O-])cc3OCCCc3nnn[n-]3)c2c1 ZINC000026497597 561794518 /nfs/dbraw/zinc/79/45/18/561794518.db2.gz QHJPAUGGHJGDNY-LJQANCHMSA-N -2 3 518.618 5.067 1 0 KKAFHL CCCC[C@@H](CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)[O-])cc3OCCCc3nn[n-]n3)c2c1 ZINC000026497597 561794520 /nfs/dbraw/zinc/79/45/20/561794520.db2.gz QHJPAUGGHJGDNY-LJQANCHMSA-N -2 3 518.618 5.067 1 0 KKAFHL CCCc1nc(CN2CCN(c3ccccc3Cl)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026375699 561781738 /nfs/dbraw/zinc/78/17/38/561781738.db2.gz LAUYLCNTECMFDS-UHFFFAOYSA-N -2 3 597.123 5.405 1 0 KKAFHL CCCc1nc(CN2CCN(c3ccccc3Cl)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026375699 561781739 /nfs/dbraw/zinc/78/17/39/561781739.db2.gz LAUYLCNTECMFDS-UHFFFAOYSA-N -2 3 597.123 5.405 1 0 KKAFHL COc1ccc(-c2cc(=O)c3c([O-])cc([O-])c(-c4cc(OC)ccc4-c4cc(=O)c5c([O-])cc(OC)cc5o4)c3o2)cc1 ZINC000026665563 561811155 /nfs/dbraw/zinc/81/11/55/561811155.db2.gz LDDWBTHCKGZOCL-UHFFFAOYSA-N -3 3 580.545 6.043 1 0 KKAFHL COc1ccc(-c2cc(=O)c3c([O-])cc([O-])c(-c4cc(OC)ccc4-c4cc([O-])c5c(=O)cc(OC)cc-5o4)c3o2)cc1 ZINC000026665563 561811157 /nfs/dbraw/zinc/81/11/57/561811157.db2.gz LDDWBTHCKGZOCL-UHFFFAOYSA-N -3 3 580.545 6.043 1 0 KKAFHL CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(CCCCc2nnn[n-]2)c1CCC(=O)[O-] ZINC000027517639 561861477 /nfs/dbraw/zinc/86/14/77/561861477.db2.gz NRSCZSMOEPEKML-UHFFFAOYSA-N -2 3 562.642 5.704 1 0 KKAFHL CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(CCCCc2nn[n-]n2)c1CCC(=O)[O-] ZINC000027517639 561861479 /nfs/dbraw/zinc/86/14/79/561861479.db2.gz NRSCZSMOEPEKML-UHFFFAOYSA-N -2 3 562.642 5.704 1 0 KKAFHL [O-]c1c(Br)c(Br)c(F)cc1Oc1cc(Br)c(Br)c(Br)c1[O-] ZINC000027564214 561871790 /nfs/dbraw/zinc/87/17/90/561871790.db2.gz OYOQNBUNNOQZQP-UHFFFAOYSA-N -2 3 614.679 6.842 1 0 KKAFHL O=C([O-])CCC/C=C(/c1cccnc1)c1cccc(CC[N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000027758592 561883772 /nfs/dbraw/zinc/88/37/72/561883772.db2.gz JFHKOMDCQBVNHI-GZIVZEMBSA-N -2 3 519.450 5.596 1 0 KKAFHL COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC[N-]S(=O)(=O)c1cccs1 ZINC000028018989 561897967 /nfs/dbraw/zinc/89/79/67/561897967.db2.gz ASUNSLBCCFVKJD-UHFFFAOYSA-N -2 3 696.833 5.252 1 0 KKAFHL CC(C)CN(C(=O)C(C)(C)C)c1cc([C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)[O-])ccc1[O-] ZINC000028347374 561914988 /nfs/dbraw/zinc/91/49/88/561914988.db2.gz TUSQXCPNLMIMRY-JOCHJYFZSA-N -2 3 585.528 7.397 1 0 KKAFHL CN1c2ccc(S(=O)(=O)[N-]c3ccc(OC(F)(F)F)cc3)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C ZINC000028708849 561950537 /nfs/dbraw/zinc/95/05/37/561950537.db2.gz ZKSXGJLCMGEXQK-UHFFFAOYSA-N -2 3 677.745 8.684 1 0 KKAFHL CCO[C@H](Cc1ccc(CC[C@H](OC(=S)[N-]Cc2ccc(C(C)(C)C)cc2)c2ccccc2)cc1)C(=O)[O-] ZINC000028822000 561966654 /nfs/dbraw/zinc/96/66/54/561966654.db2.gz RJBMVGPWWMWGNI-URLMMPGGSA-N -2 3 533.734 6.782 1 0 KKAFHL CC(C)(C)OC(=O)NCCCCCCNC(=O)CCCc1oc2cc([O-])cc([O-])c2c(=O)c1-c1ccc(O)cc1 ZINC000028827367 561971752 /nfs/dbraw/zinc/97/17/52/561971752.db2.gz XCXQDVXMSQUPEW-UHFFFAOYSA-N -2 3 554.640 5.101 1 0 KKAFHL CCCCCC(=O)Cc1cc([O-])cc2c1C(=O)Oc1cc(O)c(C(=O)[O-])c(CC(=O)CCCCC)c1O2 ZINC000034582183 562039148 /nfs/dbraw/zinc/03/91/48/562039148.db2.gz ZDIOCINAHISORH-UHFFFAOYSA-N -2 3 512.555 5.505 1 0 KKAFHL O=c1cc(O)cc2oc(-c3ccc([O-])c(Oc4ccc(-c5cc(=O)c6c([O-])cc([O-])cc6o5)cc4[O-])c3)cc([O-])c1-2 ZINC000095486263 560061562 /nfs/dbraw/zinc/06/15/62/560061562.db2.gz GMOBUDHWQNHWKJ-UHFFFAOYSA-N -5 3 554.463 5.259 1 0 biogenic,in-vitro KKAFHL CC(C)Cc1cc(-c2oc3cc([O-])cc(OCCC4(O)CCCCC4)c3c(=O)c2O)cc(Cc2cccc(O)c2)c1[O-] ZINC000085569386 560069875 /nfs/dbraw/zinc/06/98/75/560069875.db2.gz BPBIEOQIFHKQDF-UHFFFAOYSA-N -2 3 574.670 6.536 1 0 biogenic,in-vitro KKAFHL COc1ccc(-c2cc(=O)c3c([O-])c(Oc4ccc(-c5cc(=O)c6c([O-])cc([O-])cc6o5)cc4)c(OC)cc3o2)cc1 ZINC000085491596 560075208 /nfs/dbraw/zinc/07/52/08/560075208.db2.gz XLXOFHHXAZAIHM-UHFFFAOYSA-N -3 3 566.518 6.160 1 0 biogenic,in-vitro KKAFHL [O-]c1c(Br)cc(Br)cc1Oc1cc(Br)c(Br)c(Br)c1[O-] ZINC000043062752 562645245 /nfs/dbraw/zinc/64/52/45/562645245.db2.gz XFOJVAWZYLMDTM-UHFFFAOYSA-N -2 3 596.689 6.703 1 0 KKAFHL O=S(=O)([N-]c1ccc2c(c1)Cc1cc([N-]S(=O)(=O)c3ccc(Cl)cc3)ccc1-2)c1ccc(Cl)cc1 ZINC000049877886 562690321 /nfs/dbraw/zinc/69/03/21/562690321.db2.gz COPCFMZKMYVTDQ-UHFFFAOYSA-N -2 3 545.469 6.166 1 0 KKAFHL Cc1cc(CCCP(=O)([O-])[O-])cc(C)c1-c1nc2cc(C(=O)Nc3ccc4ccccc4n3)ccc2[nH]1 ZINC000066066675 562709468 /nfs/dbraw/zinc/70/94/68/562709468.db2.gz NJJFGPCFHQFTLE-UHFFFAOYSA-N -2 3 514.522 5.758 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1[C@@](C)(OC(=O)OCC)c1ccc(Cc2ccccc2-c2nnn[n-]2)cc1 ZINC000071318230 562718464 /nfs/dbraw/zinc/71/84/64/562718464.db2.gz AURIMXYPFAHNPS-MHZLTWQESA-N -2 3 553.019 5.242 1 0 in-man KKAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1[C@@](C)(OC(=O)OCC)c1ccc(Cc2ccccc2-c2nn[n-]n2)cc1 ZINC000071318230 562718465 /nfs/dbraw/zinc/71/84/65/562718465.db2.gz AURIMXYPFAHNPS-MHZLTWQESA-N -2 3 553.019 5.242 1 0 in-man KKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H]([N-]S(=O)(=O)c1ccc(F)cc1F)C(=O)[O-] ZINC000071341528 562719971 /nfs/dbraw/zinc/71/99/71/562719971.db2.gz APCXLUWQBOPWPN-CCQZMSTDSA-N -2 3 501.661 5.849 1 0 KKAFHL [O-]c1cc(O)c(C(c2cc(Br)c([O-])cc2O)c2c(Cl)cccc2Cl)cc1Br ZINC000073196031 562735017 /nfs/dbraw/zinc/73/50/17/562735017.db2.gz FXVGJORNNXWQIL-UHFFFAOYSA-N -2 3 535.015 6.521 1 0 KKAFHL O=C(OCc1ccccc1)N(CCCCN(CCC[N-]C(=O)C(F)(F)F)C(=O)OCc1ccccc1)CCC[N-]C(=O)C(F)(F)F ZINC000084574476 562743368 /nfs/dbraw/zinc/74/33/68/562743368.db2.gz FMRNDEFTGOCQIQ-UHFFFAOYSA-N -2 3 662.628 5.181 1 0 KKAFHL COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c([O-])c1Oc1ccc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc1 ZINC000085509408 562753142 /nfs/dbraw/zinc/75/31/42/562753142.db2.gz PTKBMDRXKOIHCA-UHFFFAOYSA-N -3 3 552.491 5.857 1 0 biogenic,in-vitro KKAFHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc3ccc(NCCNc4ccc5ccc(S(=O)(=O)[N-]c6ccc(Cl)c(C(=O)[O-])c6)cc5c4)cc3c2)ccc1Cl ZINC000095541581 562756212 /nfs/dbraw/zinc/75/62/12/562756212.db2.gz WMTLYJDOBBLFFT-UHFFFAOYSA-N -4 3 779.680 7.822 1 0 KKAFHL CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)[O-])ccc2[O-])n3Cc2ccc(=O)[nH]c2)n1 ZINC000095563266 562763901 /nfs/dbraw/zinc/76/39/01/562763901.db2.gz URCIOERTSWRWBE-UHFFFAOYSA-N -2 3 535.560 5.160 1 0 in-vitro KKAFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@@]12[C@H]4C[C@@H](C[C@@H]1C3=O)C(=O)[C@]2(C/C=C(/C)C(=O)[O-])OC4(C)C ZINC000095564061 562764146 /nfs/dbraw/zinc/76/41/46/562764146.db2.gz UYPYPAISERHQAO-GNQPUULBSA-N -2 3 630.778 7.319 1 0 KKAFHL COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2cc(OC)c(OC)c(OC)c2)nc1OCC[N-]S(=O)(=O)c1cccs1 ZINC000095608210 562783420 /nfs/dbraw/zinc/78/34/20/562783420.db2.gz XOQAUJRUGUVSMZ-UHFFFAOYSA-N -2 3 771.896 5.708 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3cccc(Cl)c3)c1)C1CC1)CCCCCC2 ZINC000100764411 562807795 /nfs/dbraw/zinc/80/77/95/562807795.db2.gz FEGPWHLGQBDXBX-DEOSSOPVSA-N -2 3 514.043 6.001 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3cccc(Cl)c3)c1)C1CC1)CCCCCC2 ZINC000100764411 562807796 /nfs/dbraw/zinc/80/77/96/562807796.db2.gz FEGPWHLGQBDXBX-DEOSSOPVSA-N -2 3 514.043 6.001 1 0 KKAFHL CCCCCC[C@@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccc4c(c3)CCCC4)cs2)n1)C(=O)[O-] ZINC000103250172 562820212 /nfs/dbraw/zinc/82/02/12/562820212.db2.gz VHDYUNNUMXSWAO-HXUWFJFHSA-N -2 3 517.120 7.392 1 0 KKAFHL CCCCCC[C@@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1)C(=O)[O-] ZINC000103250196 562820221 /nfs/dbraw/zinc/82/02/21/562820221.db2.gz PFPOGVJUSRHQRU-JOCHJYFZSA-N -2 3 539.126 8.180 1 0 KKAFHL CCCCCC[C@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccc(Cl)cc3Cl)cs2)n1)C(=O)[O-] ZINC000103250191 562820229 /nfs/dbraw/zinc/82/02/29/562820229.db2.gz IUAKPBKWPBMZHK-INIZCTEOSA-N -2 3 531.918 7.820 1 0 KKAFHL CC(C)(C)OC(=O)c1c([O-])c(C(F)(F)F)ccc1COc1ccc(-c2cccc(CC(=O)[O-])c2)cc1 ZINC000116840041 562829588 /nfs/dbraw/zinc/82/95/88/562829588.db2.gz UNORXFZZRFAMMK-UHFFFAOYSA-N -2 3 502.485 6.239 1 0 KKAFHL O=C(Nc1ccc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(S(=O)(=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(S(=O)(=O)[O-])c3)cc2c1 ZINC000150556795 562844763 /nfs/dbraw/zinc/84/47/63/562844763.db2.gz AJOUWRJDKOKMOU-UHFFFAOYSA-N -4 3 851.746 7.039 1 0 KKAFHL CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(C)C)cn3)C2=O)c([O-])c1 ZINC000164535164 562849634 /nfs/dbraw/zinc/84/96/34/562849634.db2.gz PFNIPVRYLSNESB-LJAQVGFWSA-N -2 3 683.602 6.281 1 0 KKAFHL CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(OC(C)C)cn3)C2=O)c([O-])c1 ZINC000164535064 562849660 /nfs/dbraw/zinc/84/96/60/562849660.db2.gz PFNIPVRYLSNESB-GDLZYMKVSA-N -2 3 683.602 6.281 1 0 KKAFHL C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1CCOc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000169337477 562860050 /nfs/dbraw/zinc/86/00/50/562860050.db2.gz HGCCTGBLJZCTHL-KDURUIRLSA-N -2 3 672.685 5.352 1 0 KKAFHL CCCCCC[C@@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccc(C(=O)[O-])cc3)cs2)n1)C(=O)[O-] ZINC000299832429 562885822 /nfs/dbraw/zinc/88/58/22/562885822.db2.gz LWPNKRYFNXAWGF-MRXNPFEDSA-N -3 3 507.037 6.211 1 0 KKAFHL CCN(CC)C(=O)COc1cc2c([O-])c3c([O-])c(C)c4c(c13)C(=O)[C@](C)(O4)O/C=C\[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C\C=C(C)C(=O)N2 ZINC000299844319 562889272 /nfs/dbraw/zinc/88/92/72/562889272.db2.gz VFYNXKZVOUXHDX-JEWAHJPPSA-N -2 3 810.938 5.296 1 0 KKAFHL O=C([O-])c1ccccc1Sc1ccccc1[N+](=O)Nc1ccc(C(=O)[O-])c(Sc2ccccc2[O-])c1 ZINC000377853476 562896547 /nfs/dbraw/zinc/89/65/47/562896547.db2.gz LXYGAJKBTDEGEL-UHFFFAOYSA-O -2 3 519.580 6.529 1 0 KKAFHL COc1ccc(-c2oc3cc([O-])cc([O-])c3c(=O)c2-c2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(OC)c(OC)c2)cc1OC ZINC000473130115 562900070 /nfs/dbraw/zinc/90/00/70/562900070.db2.gz JWBGDCUQPYSWKE-UHFFFAOYSA-N -4 3 626.570 5.757 1 0 KKAFHL COc1cccc(OC)c1C(=O)c1c([O-])cc(C)c(OC)c1CC(=O)c1c(OC)c(C)cc([O-])c1C(=O)c1c(OC)cccc1OC ZINC000473134820 562900563 /nfs/dbraw/zinc/90/05/63/562900563.db2.gz DAFHEWKMPBBGIW-UHFFFAOYSA-N -2 3 644.673 5.654 1 0 KKAFHL COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccccc3)C(=O)c3cc(Cl)c([O-])cc3[O-])cc2)cc1 ZINC000653668865 562906083 /nfs/dbraw/zinc/90/60/83/562906083.db2.gz FVYKILSKCHTGLH-UHFFFAOYSA-N -2 3 531.008 5.879 1 0 KKAFHL COc1ccc(CN(C)C(=O)c2ccc(N(Cc3cccc(C)c3)C(=O)c3cc(Cl)c([O-])cc3[O-])cc2)cc1 ZINC000653670139 562906120 /nfs/dbraw/zinc/90/61/20/562906120.db2.gz HGXUPJCQVOCJPF-UHFFFAOYSA-N -2 3 545.035 6.187 1 0 KKAFHL COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCc6ccccc6)cc(=O)c-5c([O-])c4[O-])ccc3O[C@H]2CO)ccc1O ZINC000653701031 562907414 /nfs/dbraw/zinc/90/74/14/562907414.db2.gz GQPSVVAMVNMEAC-DHIFEGFHSA-N -2 3 570.550 5.038 1 0 KKAFHL CCCCCCOc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653706048 562907780 /nfs/dbraw/zinc/90/77/80/562907780.db2.gz WXSGYQCPUMNSNE-PDDLMNHVSA-N -2 3 564.587 5.418 1 0 KKAFHL COc1cnc(Cl)nc1-c1ccc(N(Cc2ccsc2)C(=O)c2cc(Cl)c([O-])cc2[O-])cc1 ZINC000653755706 562910953 /nfs/dbraw/zinc/91/09/53/562910953.db2.gz XEMADWNBIKYOSL-UHFFFAOYSA-N -2 3 502.379 5.779 1 0 KKAFHL [O-]c1c(Br)ccc2c1-c1ccc(c(Br)c1[O-])CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2 ZINC000653876559 562916604 /nfs/dbraw/zinc/91/66/04/562916604.db2.gz CHYXCFGSHLMXAP-UHFFFAOYSA-N -2 3 582.288 7.672 1 0 KKAFHL COc1cc([C@H]2Oc3cc(-c4oc5cc([O-])cc([O-])c5c(=O)c4OCc4ccccc4)ccc3O[C@H]2CO)ccc1O ZINC000653882177 562916818 /nfs/dbraw/zinc/91/68/18/562916818.db2.gz XIHVOTSIELYODN-BHBYDHKZSA-N -2 3 570.550 5.038 1 0 KKAFHL CCCCCCOc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](CO)O2 ZINC000653913913 562917823 /nfs/dbraw/zinc/91/78/23/562917823.db2.gz ROLOWKRPKAOJLQ-LITSAYRRSA-N -2 3 564.587 5.418 1 0 KKAFHL CC[C@H](O)COc1cc([O-])cc2oc(-c3cc(Cc4cccc(O)c4)c([O-])c(CC(C)C)c3)c(O)c(=O)c12 ZINC000085569381 291946977 /nfs/dbraw/zinc/94/69/77/291946977.db2.gz POZDORKLOHNIHY-NRFANRHFSA-N -2 3 520.578 5.221 1 0 biogenic,in-vitro KKAFHL COc1ccc(-c2oc3c(cc4oc(-c5ccc(O)c(OC)c5)cc(=O)c4c3[O-])c2C(=O)c2c([O-])cc([O-])cc2OC)cc1 ZINC000085611828 291979697 /nfs/dbraw/zinc/97/96/97/291979697.db2.gz PLGOTLHUIJLHAS-UHFFFAOYSA-N -3 3 596.544 5.952 1 0 biogenic,in-vitro KKAFHL CCCCc1nc(C)n(Cc2ccccc2C(=O)[O-])c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001535324 561676751 /nfs/dbraw/zinc/67/67/51/561676751.db2.gz ZGAFRHMPMVKTNA-UHFFFAOYSA-N -2 3 534.620 5.079 1 0 KKAFHL CCCCc1nc(C)n(Cc2ccccc2C(=O)[O-])c(=O)c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001535324 561676753 /nfs/dbraw/zinc/67/67/53/561676753.db2.gz ZGAFRHMPMVKTNA-UHFFFAOYSA-N -2 3 534.620 5.079 1 0 KKAFHL COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C2CC2)nc1OCCC[N-]S(=O)(=O)c1cccs1 ZINC000003980440 561692395 /nfs/dbraw/zinc/69/23/95/561692395.db2.gz BCRJIIJVFJJYRD-UHFFFAOYSA-N -2 3 672.851 6.062 1 0 KKAFHL CC(C)c1ccc(S(=O)(=O)[N-]c2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761649 561727891 /nfs/dbraw/zinc/72/78/91/561727891.db2.gz TUHVTOYYHANQMW-HHHXNRCGSA-N -2 3 521.679 6.471 1 0 KKAFHL CCc1ccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761646 561727897 /nfs/dbraw/zinc/72/78/97/561727897.db2.gz NOYADQYONLFGMN-SANMLTNESA-N -2 3 507.652 5.910 1 0 KKAFHL CCCCc1ncc(C=C2C(=O)[N-]C(=O)N2CCCC)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013743376 561726460 /nfs/dbraw/zinc/72/64/60/561726460.db2.gz XEKDNMWGRDRXRS-KOEQRZSOSA-N -2 3 524.629 5.654 1 0 KKAFHL CCCCc1ncc(C=C2C(=O)[N-]C(=O)N2CCCC)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013743376 561726461 /nfs/dbraw/zinc/72/64/61/561726461.db2.gz XEKDNMWGRDRXRS-KOEQRZSOSA-N -2 3 524.629 5.654 1 0 KKAFHL O=C([O-])C(=O)N(Cc1ccc(S(=O)(=O)[N-]CCC(c2ccccc2)c2ccccc2)s1)Cc1cccc(Cl)c1 ZINC000016052337 561753856 /nfs/dbraw/zinc/75/38/56/561753856.db2.gz VTJWHBBWMSLPBI-UHFFFAOYSA-N -2 3 583.131 5.515 1 0 in-vitro KKAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)cc(Cl)c4Cl)c3[O-])nc2c1 ZINC000014956973 561747773 /nfs/dbraw/zinc/74/77/73/561747773.db2.gz ZRDAQBSVCRLNEI-GFCCVEGCSA-N -2 3 547.782 5.490 1 0 KKAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)cc(Cl)c4Cl)c3[O-])[nH]c2c1 ZINC000014956973 561747775 /nfs/dbraw/zinc/74/77/75/561747775.db2.gz ZRDAQBSVCRLNEI-GFCCVEGCSA-N -2 3 547.782 5.490 1 0 KKAFHL O=C([O-])Cc1cc(Br)c(Oc2ccc([O-])c(C(=O)NCCc3ccccc3)c2)c(Br)c1 ZINC000014969318 561750580 /nfs/dbraw/zinc/75/05/80/561750580.db2.gz UMGUSXFHBSNVGH-UHFFFAOYSA-N -2 3 549.215 5.309 1 0 KKAFHL O=C([O-])Cc1cc(Br)c(Oc2ccc([O-])c(Oc3cccc(C(F)(F)F)c3)c2)c(Br)c1 ZINC000014969288 561750584 /nfs/dbraw/zinc/75/05/84/561750584.db2.gz FTJYULJJGUFKCD-UHFFFAOYSA-N -2 3 562.132 7.148 1 0 KKAFHL O=C([O-])Cc1cc(Br)c(Oc2ccc([O-])c(Oc3cccc(-c4ccccc4)c3)c2)c(Br)c1 ZINC000014969295 561750602 /nfs/dbraw/zinc/75/06/02/561750602.db2.gz HZKLLZGFRIQXJL-UHFFFAOYSA-N -2 3 570.233 7.796 1 0 KKAFHL O=P([O-])([O-])C(F)(F)c1ccc([C@H](c2ccc(-c3ccccc3-c3nnn[n-]3)cc2)[C@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025989073 561764491 /nfs/dbraw/zinc/76/44/91/561764491.db2.gz YJMPYOYPEFGAPW-ACHIHNKUSA-N -3 3 649.598 6.927 1 0 KKAFHL O=P([O-])([O-])C(F)(F)c1ccc([C@H](c2ccc(-c3ccccc3-c3nn[n-]n3)cc2)[C@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025989073 561764493 /nfs/dbraw/zinc/76/44/93/561764493.db2.gz YJMPYOYPEFGAPW-ACHIHNKUSA-N -3 3 649.598 6.927 1 0 KKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c(O)nc3c(cccc3-c3cccc4ccccc43)c2[O-])cc1 ZINC000026006205 561765647 /nfs/dbraw/zinc/76/56/47/561765647.db2.gz SUHPITKDJDPSSO-UHFFFAOYSA-N -2 3 564.638 7.523 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)N[C@@H](C)C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nnn[n-]3)c(Br)c2c1 ZINC000026170071 561769799 /nfs/dbraw/zinc/76/97/99/561769799.db2.gz UJQHXCBEBOHEHK-AWEZNQCLSA-N -2 3 626.899 5.486 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)N[C@@H](C)C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nn[n-]n3)c(Br)c2c1 ZINC000026170071 561769800 /nfs/dbraw/zinc/76/98/00/561769800.db2.gz UJQHXCBEBOHEHK-AWEZNQCLSA-N -2 3 626.899 5.486 1 0 KKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[N@H+](CC[P@](=O)([O-])C(C)(C)P(=O)([O-])[O-])Cc1ccccc1 ZINC000026171063 561769932 /nfs/dbraw/zinc/76/99/32/561769932.db2.gz JSOKBWBUFQHMAK-DFYPRORVSA-N -2 3 525.607 7.092 1 0 KKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[N@@H+](CC[P@](=O)([O-])C(C)(C)P(=O)([O-])[O-])Cc1ccccc1 ZINC000026171063 561769933 /nfs/dbraw/zinc/76/99/33/561769933.db2.gz JSOKBWBUFQHMAK-DFYPRORVSA-N -2 3 525.607 7.092 1 0 KKAFHL CCCCc1nn(-c2ccc(Cl)cc2Cl)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026663601 561810747 /nfs/dbraw/zinc/81/07/47/561810747.db2.gz ZMIPXYJMLBJAOL-UHFFFAOYSA-N -2 3 547.446 6.658 1 0 KKAFHL CCCCc1nn(-c2ccc(Cl)cc2Cl)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026663601 561810749 /nfs/dbraw/zinc/81/07/49/561810749.db2.gz ZMIPXYJMLBJAOL-UHFFFAOYSA-N -2 3 547.446 6.658 1 0 KKAFHL Cc1ccc2nc(-c3ccc(-c4ccccc4C(=O)[O-])cc3)n(Cc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c(=O)c2c1 ZINC000028758670 561957383 /nfs/dbraw/zinc/95/73/83/561957383.db2.gz YBXPALHPXUXCNA-UHFFFAOYSA-N -2 3 590.643 6.633 1 0 KKAFHL Cc1ccc2nc(-c3ccc(-c4ccccc4C(=O)[O-])cc3)n(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c(=O)c2c1 ZINC000028758670 561957384 /nfs/dbraw/zinc/95/73/84/561957384.db2.gz YBXPALHPXUXCNA-UHFFFAOYSA-N -2 3 590.643 6.633 1 0 KKAFHL COc1ccc(-c2c(CCCC(=O)NCCCCCCNC(=O)OC(C)(C)C)oc3cc([O-])cc([O-])c3c2=O)cc1 ZINC000028827365 561971764 /nfs/dbraw/zinc/97/17/64/561971764.db2.gz BWJWOUHQWSZPTK-UHFFFAOYSA-N -2 3 568.667 5.404 1 0 KKAFHL O=C1C[C@@H](c2ccc(Oc3c([O-])cc4c(c3[O-])C(=O)C[C@@H](c3ccc(O)cc3)O4)cc2)Oc2cc([O-])cc(O)c21 ZINC000085867410 560066399 /nfs/dbraw/zinc/06/63/99/560066399.db2.gz HTBWACDSWNWBGQ-ZEQRLZLVSA-N -3 3 542.496 5.420 1 0 biogenic,in-vitro KKAFHL COc1cc(=O)c2c([O-])cc(-c3ccc(OC)c(-c4c([O-])cc5c(c4O)C(=O)C[C@H](c4ccc(O)cc4)O5)c3)oc-2c1 ZINC000044305383 562653415 /nfs/dbraw/zinc/65/34/15/562653415.db2.gz ZXANGSXNJUQYEC-RUZDIDTESA-N -2 3 568.534 5.673 1 0 KKAFHL Cc1ccc([C@@H]2CC(=O)c3c(O)c(-c4c([O-])cc(O)c5c4O[C@H](c4ccc(O)cc4)CC5=O)c([O-])cc3O2)cc1 ZINC000044361660 562655752 /nfs/dbraw/zinc/65/57/52/562655752.db2.gz CBGKJSZVQOWLBY-ZEQRLZLVSA-N -2 3 540.524 5.603 1 0 KKAFHL [O-]c1cccc([C@@H](c2cc(Cl)c([O-])c(Cl)c2)C(c2cc(Cl)c([O-])c(Cl)c2)c2cc(Cl)c([O-])c(Cl)c2)c1Cl ZINC000049949698 562695734 /nfs/dbraw/zinc/69/57/34/562695734.db2.gz SCDFOCUXYNCYDM-JOCHJYFZSA-N -4 3 639.573 10.047 1 0 KKAFHL CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2[O-])c1[N-]C(=O)c1nc(C)c(-c2ccc(F)cc2)s1 ZINC000073224603 562736680 /nfs/dbraw/zinc/73/66/80/562736680.db2.gz ZBLJDTBAHMXIQE-UHFFFAOYSA-N -2 3 524.574 5.449 1 0 KKAFHL [O-]c1ccc2cc1Oc1ccc(cc1)CCc1cc(Br)cc([O-])c1Oc1cccc(c1)CC2 ZINC000073294373 562737601 /nfs/dbraw/zinc/73/76/01/562737601.db2.gz RILRENZAVQTQQK-UHFFFAOYSA-N -2 3 503.392 7.329 1 0 KKAFHL COc1cc([O-])c2c(=O)cc(-c3ccc(Oc4c([O-])c5c(=O)cc(-c6ccc(O)cc6)oc5cc4OC)cc3)oc2c1 ZINC000085867359 562753404 /nfs/dbraw/zinc/75/34/04/562753404.db2.gz PLXDBCZXJKILBK-UHFFFAOYSA-N -2 3 566.518 6.160 1 0 KKAFHL O=C(Nc1ccc2ccc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)[O-])cc3)cc2c1)Nc1ccc2ccc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)[O-])cc3)cc2c1 ZINC000095540180 562755550 /nfs/dbraw/zinc/75/55/50/562755550.db2.gz GUJLWMGIZJPLFV-UHFFFAOYSA-N -4 3 782.856 5.732 1 0 KKAFHL O=c1cc(-c2ccc(OCCOCCOCCOCCOCCOc3ccc(-c4cc(=O)c5c([O-])cc([O-])cc5o4)cc3)cc2)oc2cc([O-])cc([O-])c12 ZINC000095541487 562756132 /nfs/dbraw/zinc/75/61/32/562756132.db2.gz YUUNCAZZXOBCDQ-UHFFFAOYSA-N -4 3 742.730 5.580 1 0 KKAFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@H](O)[C@H]2C3=O ZINC000095558138 562762361 /nfs/dbraw/zinc/76/23/61/562762361.db2.gz LJUARHDVFLLQMF-CBLNDHTRSA-N -2 3 646.777 6.290 1 0 KKAFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@@H](O)[C@@H]2C3=O ZINC000095558137 562762372 /nfs/dbraw/zinc/76/23/72/562762372.db2.gz LJUARHDVFLLQMF-LYYOYNALSA-N -2 3 646.777 6.290 1 0 KKAFHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc3ccc(NC(=O)Nc4ccc5ccc(S(=O)(=O)[N-]c6ccc(Cl)c(C(=O)[O-])c6)cc5c4)cc3c2)ccc1Cl ZINC000095614851 562786923 /nfs/dbraw/zinc/78/69/23/562786923.db2.gz ALVMKVCSVIBRAY-UHFFFAOYSA-N -4 3 779.636 7.942 1 0 KKAFHL C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)[O-])cc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095750076 562788819 /nfs/dbraw/zinc/78/88/19/562788819.db2.gz YXHKERWYZAWNCQ-FXKJGQKXSA-N -2 3 716.297 5.767 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc(I)cc3)c1)C1CC1)CCCCCC2 ZINC000100764438 562807736 /nfs/dbraw/zinc/80/77/36/562807736.db2.gz KDCDFBRQEIKTIR-DEOSSOPVSA-N -2 3 605.494 5.952 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc(I)cc3)c1)C1CC1)CCCCCC2 ZINC000100764438 562807737 /nfs/dbraw/zinc/80/77/37/562807737.db2.gz KDCDFBRQEIKTIR-DEOSSOPVSA-N -2 3 605.494 5.952 1 0 KKAFHL CCOc1ccc2c([O-])c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c2c1 ZINC000101181029 562809699 /nfs/dbraw/zinc/80/96/99/562809699.db2.gz KCFUGYPJZJORQH-UHFFFAOYSA-N -2 3 515.573 5.668 1 0 KKAFHL CCOc1ccc2c([O-])c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c2c1 ZINC000101181029 562809700 /nfs/dbraw/zinc/80/97/00/562809700.db2.gz KCFUGYPJZJORQH-UHFFFAOYSA-N -2 3 515.573 5.668 1 0 KKAFHL N[C@@H](COP(=O)([O-])[O-])c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1 ZINC000103238238 562819101 /nfs/dbraw/zinc/81/91/01/562819101.db2.gz PPBYWGCDODPUHM-NRFANRHFSA-N -2 3 533.443 5.451 1 0 KKAFHL O=C([O-])[C@@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccc(Cl)cc3)cs2)n1)c1cccc2ccccc21 ZINC000103240148 562819399 /nfs/dbraw/zinc/81/93/99/562819399.db2.gz UCPBLSHCPJHPDF-QFIPXVFZSA-N -2 3 539.469 7.722 1 0 KKAFHL CCCCCC[C@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccc(C(F)(F)F)cc3)cs2)n1)C(=O)[O-] ZINC000103250183 562820234 /nfs/dbraw/zinc/82/02/34/562820234.db2.gz SBEGOPYNOFEYQY-INIZCTEOSA-N -2 3 531.025 7.532 1 0 KKAFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@@]12[C@H]4C[C@@H](C[C@@H]1C3=O)[C@H](O)[C@]2(C/C=C(/C)C(=O)[O-])OC4(C)C ZINC000103297743 562824629 /nfs/dbraw/zinc/82/46/29/562824629.db2.gz CXFIQFGADOTDPF-XNNNBWSUSA-N -2 3 632.794 7.111 1 0 KKAFHL O=C(Nc1ccc2ccc(S(=O)(=O)[N-]c3ccc(Oc4ccccc4)cc3)cc2c1)Nc1ccc2ccc(S(=O)(=O)[N-]c3ccc(Oc4ccccc4)cc3)cc2c1 ZINC000150597392 562846797 /nfs/dbraw/zinc/84/67/97/562846797.db2.gz FVXWVBFIUQWDLF-UHFFFAOYSA-N -2 3 806.922 10.823 1 0 KKAFHL O=C1CCc2ccc([O-])c(c2)Oc2c(Br)cc(cc2Br)CCC(=O)NCCc2cc(Br)c([O-])c(c2)Oc2c(Br)cc(cc2Br)CCN1 ZINC000169325362 562857587 /nfs/dbraw/zinc/85/75/87/562857587.db2.gz FPSQCNJOOSLMGF-UHFFFAOYSA-N -2 3 961.134 9.391 1 0 KKAFHL O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CCN(CCOc4cc([O-])c5c(c4)O[C@H](c4ccc(O)cc4)CC5=O)CC3)c(F)cc2c1=O ZINC000169337453 562860015 /nfs/dbraw/zinc/86/00/15/562860015.db2.gz RKBKVHQDHWOCGX-XIFFEERXSA-N -2 3 683.664 5.286 1 0 KKAFHL C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1CCOc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000169337478 562860111 /nfs/dbraw/zinc/86/01/11/562860111.db2.gz HGCCTGBLJZCTHL-OALUTQOASA-N -2 3 672.685 5.352 1 0 KKAFHL O=c1cc(-c2ccc(Oc3c([O-])cc4occ(-c5ccc(O)cc5)c(=O)c4c3[O-])cc2)oc2cc([O-])cc([O-])c12 ZINC000238786280 562881214 /nfs/dbraw/zinc/88/12/14/562881214.db2.gz HLFVFEBKCLAGBY-UHFFFAOYSA-N -4 3 538.464 5.554 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(OCC(=O)N(C)C(C)(C)C)cc(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299824289 562883218 /nfs/dbraw/zinc/88/32/18/562883218.db2.gz ITJQIZJYWBEFTG-XHFTYQSUSA-N -2 3 824.965 5.684 1 0 KKAFHL CCCN(C)C(=O)COc1cc2c([O-])c3c([O-])c(C)c4c(c13)C(=O)[C@](C)(O4)O/C=C\[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C\C=C(\C)C(=O)N2 ZINC000299842991 562888937 /nfs/dbraw/zinc/88/89/37/562888937.db2.gz RCRKUTFIUCSOQL-KBNBONSUSA-N -2 3 810.938 5.296 1 0 KKAFHL CCCN(C)C(=O)COc1cc2c([O-])c3c([O-])c(C)c4c(c13)C(=O)[C@](C)(O4)O/C=C\[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\C=C(\C)C(=O)N2 ZINC000299842992 562888954 /nfs/dbraw/zinc/88/89/54/562888954.db2.gz RCRKUTFIUCSOQL-PNELAMPOSA-N -2 3 810.938 5.296 1 0 KKAFHL O=C(c1ccc(-c2cccc([N-]S(=O)(=O)c3ccc(Br)cc3)c2)s1)c1cccc([O-])c1 ZINC000473144261 562901242 /nfs/dbraw/zinc/90/12/42/562901242.db2.gz ALZBLGWAYCLXEF-UHFFFAOYSA-N -2 3 514.422 5.915 1 0 KKAFHL COc1cnc(Cl)nc1-c1ccc2c(c1)CC[C@H](c1cccnc1)N2C(=O)c1cc(Cl)c([O-])cc1[O-] ZINC000653679911 562906320 /nfs/dbraw/zinc/90/63/20/562906320.db2.gz KURLHYDERFSDAV-HXUWFJFHSA-N -2 3 523.376 5.600 1 0 KKAFHL CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c2)C2CC2)c(=O)o1 ZINC000003815648 561682997 /nfs/dbraw/zinc/68/29/97/561682997.db2.gz SEUIMKBYBKTVTL-LGGPFLRQSA-N -2 3 564.103 7.078 1 0 KKAFHL O=C([O-])c1ccc(S(=O)(=O)[N-]c2cccc([C@H](c3c(=O)oc4c(c3[O-])CCCCCC4)C3CC3)c2)cc1 ZINC000013761659 561727948 /nfs/dbraw/zinc/72/79/48/561727948.db2.gz AQDZSPFFMWBAMX-XMMPIXPASA-N -3 3 523.607 5.045 1 0 KKAFHL CCCNC(=O)Nc1cccc(-c2ccc(C[C@H]([N-]S(=O)(=O)c3cccc(Cl)c3Cl)C(=O)[O-])cc2)c1 ZINC000026011779 561765899 /nfs/dbraw/zinc/76/58/99/561765899.db2.gz OTHODZRCSFPBSF-NRFANRHFSA-N -2 3 550.464 5.166 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nnn[n-]3)c(Br)c2c1 ZINC000026174009 561770485 /nfs/dbraw/zinc/77/04/85/561770485.db2.gz LLKABADNAFPDDZ-XMMPIXPASA-N -2 3 702.997 6.709 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nn[n-]n3)c(Br)c2c1 ZINC000026174009 561770486 /nfs/dbraw/zinc/77/04/86/561770486.db2.gz LLKABADNAFPDDZ-XMMPIXPASA-N -2 3 702.997 6.709 1 0 KKAFHL CCCc1nc(CN(Cc2ccccc2)C(=O)OCC(C)C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026293890 561781039 /nfs/dbraw/zinc/78/10/39/561781039.db2.gz DZSSNZFJDSULEV-UHFFFAOYSA-N -2 3 607.715 6.224 1 0 KKAFHL CCCc1nc(CN(Cc2ccccc2)C(=O)OCC(C)C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026293890 561781040 /nfs/dbraw/zinc/78/10/40/561781040.db2.gz DZSSNZFJDSULEV-UHFFFAOYSA-N -2 3 607.715 6.224 1 0 KKAFHL CCCc1nc(CNC(=O)C(c2ccccc2)c2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026285496 561779760 /nfs/dbraw/zinc/77/97/60/561779760.db2.gz ISSSWRVOTBACDP-UHFFFAOYSA-N -2 3 611.706 5.878 1 0 KKAFHL CCCc1nc(CNC(=O)C(c2ccccc2)c2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026285496 561779762 /nfs/dbraw/zinc/77/97/62/561779762.db2.gz ISSSWRVOTBACDP-UHFFFAOYSA-N -2 3 611.706 5.878 1 0 KKAFHL CCCc1nc(-n2c(Cl)ccc2Cl)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026379767 561783140 /nfs/dbraw/zinc/78/31/40/561783140.db2.gz USITVLBWRLMEQB-UHFFFAOYSA-N -2 3 522.396 5.527 1 0 KKAFHL CCCc1nc(-n2c(Cl)ccc2Cl)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026379767 561783141 /nfs/dbraw/zinc/78/31/41/561783141.db2.gz USITVLBWRLMEQB-UHFFFAOYSA-N -2 3 522.396 5.527 1 0 KKAFHL CCCCc1nc2ccn([C@@H](C(=O)[O-])c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026638417 561806139 /nfs/dbraw/zinc/80/61/39/561806139.db2.gz BFESIDDMKNAESA-MUUNZHRXSA-N -2 3 559.630 5.110 1 0 KKAFHL CCCCc1nc2ccn([C@@H](C(=O)[O-])c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026638417 561806140 /nfs/dbraw/zinc/80/61/40/561806140.db2.gz BFESIDDMKNAESA-MUUNZHRXSA-N -2 3 559.630 5.110 1 0 KKAFHL CCCCc1nc2ccn([C@H](C(=O)[O-])c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026638423 561806224 /nfs/dbraw/zinc/80/62/24/561806224.db2.gz BFESIDDMKNAESA-NDEPHWFRSA-N -2 3 559.630 5.110 1 0 KKAFHL CCCCc1nc2ccn([C@H](C(=O)[O-])c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026638423 561806226 /nfs/dbraw/zinc/80/62/26/561806226.db2.gz BFESIDDMKNAESA-NDEPHWFRSA-N -2 3 559.630 5.110 1 0 KKAFHL CCCCc1nn(-c2c(Cl)cccc2Cl)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026663300 561810618 /nfs/dbraw/zinc/81/06/18/561810618.db2.gz LHMXLPGCMOBAMC-UHFFFAOYSA-N -2 3 547.446 6.658 1 0 KKAFHL CCCCc1nn(-c2c(Cl)cccc2Cl)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026663300 561810619 /nfs/dbraw/zinc/81/06/19/561810619.db2.gz LHMXLPGCMOBAMC-UHFFFAOYSA-N -2 3 547.446 6.658 1 0 KKAFHL CC(C)=CCC[C@@H](C)[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(CP(=O)([O-])[O-])cc1 ZINC000026674758 561813609 /nfs/dbraw/zinc/81/36/09/561813609.db2.gz LJZUIVDUKOZJED-DJUQAAIZSA-N -2 3 598.677 5.935 1 0 KKAFHL CCCCCC(=O)N(Cc1ccc(CP(=O)([O-])[O-])cc1)[C@H]1CC[C@H]2[C@@H]3CCc4cc(OCCC)ccc4[C@H]3CC[C@@]21C ZINC000026724709 561815742 /nfs/dbraw/zinc/81/57/42/561815742.db2.gz SMGYOTAFEDHFSV-MWTNOQARSA-N -2 3 595.761 7.987 1 0 KKAFHL C[C@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)[O-] ZINC000027634820 561874279 /nfs/dbraw/zinc/87/42/79/561874279.db2.gz CNQMAXYHMXMACY-MRVPVSSYSA-N -2 3 649.988 5.262 1 0 KKAFHL [O-]c1c(Br)cccc1Oc1cc(Br)c(Br)c(Br)c1[O-] ZINC000028604323 561940692 /nfs/dbraw/zinc/94/06/92/561940692.db2.gz GCUQVFZXBPPQHB-UHFFFAOYSA-N -2 3 517.793 5.940 1 0 KKAFHL CCO[C@@H](Cc1ccc(CC[C@@H](OC(=S)[N-]Cc2ccc(C(C)(C)C)cc2)c2ccccc2)cc1)C(=O)[O-] ZINC000028822003 561966579 /nfs/dbraw/zinc/96/65/79/561966579.db2.gz RJBMVGPWWMWGNI-WDYNHAJCSA-N -2 3 533.734 6.782 1 0 KKAFHL CN1c2ccc([N-]S(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C ZINC000028824172 561969200 /nfs/dbraw/zinc/96/92/00/561969200.db2.gz IELVEKVXXPCGET-UHFFFAOYSA-N -2 3 661.746 8.804 1 0 KKAFHL [O-]c1c(Br)cc(Cc2cc(Br)c([O-])c(Br)c2O)c([O-])c1Br ZINC000028979757 561988293 /nfs/dbraw/zinc/98/82/93/561988293.db2.gz RDBMXGBCWNDMST-UHFFFAOYSA-N -3 3 547.819 5.150 1 0 KKAFHL [O-]c1c(Br)cc(Cc2cc(Br)c([O-])c(Br)c2[O-])c([O-])c1Br ZINC000028979757 561988295 /nfs/dbraw/zinc/98/82/95/561988295.db2.gz RDBMXGBCWNDMST-UHFFFAOYSA-N -4 3 547.819 5.150 1 0 KKAFHL O=C([O-])c1ccc(OCCc2c3cc(Cl)ccc3n(C(c3ccccc3)c3ccccc3)c2CC[N-]S(=O)(=O)c2ccccc2F)cc1 ZINC000029131293 562003031 /nfs/dbraw/zinc/00/30/31/562003031.db2.gz JPKSUJLETAQYNG-UHFFFAOYSA-N -2 3 683.201 7.912 1 0 KKAFHL CCCCc1nc(C(F)(F)F)c(C(=O)[O-])n1Cc1cccc2c1ccn2-c1ccccc1-c1nnn[n-]1 ZINC000029315910 562012459 /nfs/dbraw/zinc/01/24/59/562012459.db2.gz ROQIJVWXWPDPKX-UHFFFAOYSA-N -2 3 509.492 5.115 1 0 KKAFHL CCCCc1nc(C(F)(F)F)c(C(=O)[O-])n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1 ZINC000029315910 562012461 /nfs/dbraw/zinc/01/24/61/562012461.db2.gz ROQIJVWXWPDPKX-UHFFFAOYSA-N -2 3 509.492 5.115 1 0 KKAFHL CCCc1c([O-])c(C(C)=O)cc(Cl)c1OCCCCCOc1cc2c(cc1C(C)=O)CC[C@H](C(=O)[O-])O2 ZINC000029547122 562030265 /nfs/dbraw/zinc/03/02/65/562030265.db2.gz QVSDLEYKKGQAPN-HSZRJFAPSA-N -2 3 533.017 5.810 1 0 KKAFHL CC(C)(C)OC(=O)c1c([O-])c(C(F)(F)F)ccc1COc1ccc(-c2ccc(CC(=O)[O-])cc2)cc1 ZINC000035802841 562045327 /nfs/dbraw/zinc/04/53/27/562045327.db2.gz XWHRMVBUKJEZFY-UHFFFAOYSA-N -2 3 502.485 6.239 1 0 in-vitro KKAFHL O=C(Nc1ccc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2c1)Nc1ccc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2c1 ZINC000042805059 562088978 /nfs/dbraw/zinc/08/89/78/562088978.db2.gz AYZYICASEVDCOU-UHFFFAOYSA-N -2 3 622.728 7.239 1 0 KKAFHL COc1ccc(-c2cc(=O)c3c([O-])c4oc(C(=O)c5c([O-])cc([O-])cc5OC)c(-c5ccc(O)c(OC)c5)c4cc3o2)cc1 ZINC000085611809 560069648 /nfs/dbraw/zinc/06/96/48/560069648.db2.gz HHHIETVLBCFJER-UHFFFAOYSA-N -3 3 596.544 5.952 1 0 biogenic,in-vitro KKAFHL CC(C)Cc1cc(-c2oc3cc([O-])cc(OCCC4(O)CCCCC4)c3c(=O)c2O)cc(Cc2ccccc2)c1[O-] ZINC000085569417 560069999 /nfs/dbraw/zinc/06/99/99/560069999.db2.gz FTBUWYWLPAVVPS-UHFFFAOYSA-N -2 3 558.671 6.830 1 0 biogenic,in-vitro KKAFHL COc1ccc(-c2cc(=O)c3c([O-])cc(OC)c([C@H]4C[C@@H](OC)CC[C@H]4c4cc(=O)c5c([O-])cc([O-])cc5o4)c3o2)cc1 ZINC000085510639 560073897 /nfs/dbraw/zinc/07/38/97/560073897.db2.gz MWYPCZYDPZSZSG-HBMCJLEFSA-N -3 3 586.593 5.767 1 0 biogenic,in-vitro KKAFHL COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC=C(C)C)cc(=O)c-5c([O-])c4[O-])ccc3O[C@H]2CO)ccc1OCC=C(C)C ZINC000049694816 562669783 /nfs/dbraw/zinc/66/97/83/562669783.db2.gz IFEIUFUMDATZMQ-NHZFLZHXSA-N -2 3 616.663 6.443 1 0 KKAFHL COC(=O)c1cc(OC)cc([O-])c1C(=O)c1c([O-])cc(C)c(C2=CC(C)(C)Oc3c(CC=C(C)C)cc(O)cc32)c1[O-] ZINC000049767976 562677746 /nfs/dbraw/zinc/67/77/46/562677746.db2.gz OKBVEGJXRLVXHT-UHFFFAOYSA-N -3 3 574.626 5.955 1 0 KKAFHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3ccc(NC(=O)Nc4ccc5ccc(S(=O)(=O)[N-]c6ccc(C(=O)[O-])cc6)cc5c4)cc3c2)cc1 ZINC000049888808 562691486 /nfs/dbraw/zinc/69/14/86/562691486.db2.gz DWESFMJQMRCFBM-UHFFFAOYSA-N -4 3 710.746 6.635 1 0 KKAFHL Cc1cc(C)c([N-]S(=O)(=O)c2ccc(Br)cc2)c(C)c1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000053296385 562697396 /nfs/dbraw/zinc/69/73/96/562697396.db2.gz YBGHXXBGQNLURM-UHFFFAOYSA-N -2 3 588.343 5.738 1 0 KKAFHL O=C([O-])c1cc(Br)cc2c(=O)c([O-])c(-c3cccc(OCc4ccc5ccccc5n4)c3)oc12 ZINC000058538144 562698799 /nfs/dbraw/zinc/69/87/99/562698799.db2.gz IFMCFYHIGJSTHT-UHFFFAOYSA-N -2 3 518.319 5.754 1 0 KKAFHL COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6)cc(=O)c-5c([O-])c4[O-])ccc3O[C@@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000095536767 562754101 /nfs/dbraw/zinc/75/41/01/562754101.db2.gz VVMJPLHVXLEJDP-IKCXEYKWSA-N -2 3 815.615 7.095 1 0 KKAFHL C/C(=C\Cc1c([O-])cc2oc(-c3ccc(O)cc3)cc(=O)c2c1[O-])COC(=O)C=Cc1ccc(O)cc1 ZINC000095554994 562761430 /nfs/dbraw/zinc/76/14/30/562761430.db2.gz NYGXCBFMYAYWBX-QXJXBUPOSA-N -2 3 500.503 5.028 1 0 KKAFHL COc1ccc2c([O-])c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c2c1 ZINC000100780835 562807856 /nfs/dbraw/zinc/80/78/56/562807856.db2.gz QIIWZOPXFFSSQH-UHFFFAOYSA-N -2 3 501.546 5.278 1 0 KKAFHL COc1ccc2c([O-])c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c2c1 ZINC000100780835 562807857 /nfs/dbraw/zinc/80/78/57/562807857.db2.gz QIIWZOPXFFSSQH-UHFFFAOYSA-N -2 3 501.546 5.278 1 0 KKAFHL O=c1[n-]c(=S)[nH]c2c1[C@@H](c1ccc(Cl)cc1)Nc1cc3c(cc1-2)N[C@H](c1ccc(Cl)cc1)c1c(=O)[n-]c(=S)[nH]c1-3 ZINC000103130396 562814360 /nfs/dbraw/zinc/81/43/60/562814360.db2.gz UZKFGDLSBXKHRI-FGZHOGPDSA-N -2 3 605.532 6.849 1 0 KKAFHL O=c1[n-]c(=S)[nH]c2c1[C@@H](c1ccccc1)Nc1cc3c(cc1-2)N[C@H](c1ccccc1)c1c(=O)[n-]c(=S)[nH]c1-3 ZINC000103130377 562814379 /nfs/dbraw/zinc/81/43/79/562814379.db2.gz MCIGBISCQSHLAF-FGZHOGPDSA-N -2 3 536.642 5.542 1 0 KKAFHL CCCCc1nc2ccn(Cc3ccc(C(=O)[O-])cc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000103195883 562815839 /nfs/dbraw/zinc/81/58/39/562815839.db2.gz YGDYDGDROSOSDT-UHFFFAOYSA-N -2 3 559.630 5.183 1 0 KKAFHL CCCCc1nc2ccn(Cc3ccc(C(=O)[O-])cc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000103195883 562815840 /nfs/dbraw/zinc/81/58/40/562815840.db2.gz YGDYDGDROSOSDT-UHFFFAOYSA-N -2 3 559.630 5.183 1 0 KKAFHL C[C@](N)(COP(=O)([O-])[O-])c1ncc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)s1 ZINC000103238258 562819142 /nfs/dbraw/zinc/81/91/42/562819142.db2.gz JJLVIWVJQFULQY-VWLOTQADSA-N -2 3 564.522 6.358 1 0 KKAFHL Cc1ccc(-c2ccc(C(=O)[O-])c([N-]S(=O)(=O)c3ccc(OCCCN4CCOCC4)cc3)c2)c2ccccc12 ZINC000103239672 562819363 /nfs/dbraw/zinc/81/93/63/562819363.db2.gz DMAMRXTYIWXNNC-UHFFFAOYSA-N -2 3 560.672 5.415 1 0 KKAFHL CCCCCC[C@@H](Sc1nc(Cl)cc([N-]c2nc(-c3cccc4ccccc43)cs2)n1)C(=O)[O-] ZINC000103250141 562820214 /nfs/dbraw/zinc/82/02/14/562820214.db2.gz VNMVPMVXDBGNOH-HXUWFJFHSA-N -2 3 513.088 7.666 1 0 KKAFHL O=c1oc2cc([O-])ccc2c([O-])c1C(c1ccc(CCc2ccccc2)cc1)c1c([O-])c2ccc([O-])cc2oc1=O ZINC000103277848 562823335 /nfs/dbraw/zinc/82/33/35/562823335.db2.gz IDQVTVODAYRFDK-UHFFFAOYSA-N -4 3 548.547 5.687 1 0 KKAFHL O=c1oc2cc([O-])ccc2c([O-])c1C(c1ccc(CCc2ccccc2)cc1)c1c([O-])c2ccc(O)cc2oc1=O ZINC000103277848 562823336 /nfs/dbraw/zinc/82/33/36/562823336.db2.gz IDQVTVODAYRFDK-UHFFFAOYSA-N -3 3 548.547 5.687 1 0 KKAFHL COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6Cl)cc(=O)c-5c([O-])c4[O-])ccc3O[C@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl ZINC000150537524 562844008 /nfs/dbraw/zinc/84/40/08/562844008.db2.gz XDGDPJLHUMZQBN-ROUMXBAISA-N -2 3 884.505 8.402 1 0 KKAFHL CCCOc1c2cccc1Cc1cc(C(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2 ZINC000150558135 562844809 /nfs/dbraw/zinc/84/48/09/562844809.db2.gz WHSUUZXAOAGSJL-UHFFFAOYSA-N -4 3 698.642 5.810 1 0 KKAFHL CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCN2C(=O)N[C@](C)(c3ccc(OC(C)C)cc3)C2=O)c([O-])c1 ZINC000164845197 562849802 /nfs/dbraw/zinc/84/98/02/562849802.db2.gz FCPBHZWBYHJLGZ-SSEXGKCCSA-N -2 3 668.631 7.246 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(OCC(=O)N(C)C(C)(C)C)cc(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299824268 562883211 /nfs/dbraw/zinc/88/32/11/562883211.db2.gz ITJQIZJYWBEFTG-IPNYAWNRSA-N -2 3 824.965 5.684 1 0 KKAFHL CCCN(C)C(=O)COc1cc2c([O-])c3c([O-])c(C)c4c(c13)C(=O)[C@](C)(O4)O/C=C\[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)/C=C\C=C(\C)C(=O)N2 ZINC000299842994 562888957 /nfs/dbraw/zinc/88/89/57/562888957.db2.gz RCRKUTFIUCSOQL-YCUWEVSUSA-N -2 3 810.938 5.296 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc(N6CCNCC6)sc5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000299843490 562889017 /nfs/dbraw/zinc/88/90/17/562889017.db2.gz ZARCYRCSIPWCIF-UGOYPUAISA-N -2 3 822.978 5.068 1 0 KKAFHL O=C(c1ccc(-c2cccc([N-]S(=O)(=O)c3ccccc3C(F)(F)F)c2)s1)c1c(F)ccc([O-])c1F ZINC000473153053 562901919 /nfs/dbraw/zinc/90/19/19/562901919.db2.gz XPRMXEDUCYZGTN-UHFFFAOYSA-N -2 3 539.503 6.450 1 0 KKAFHL CCC1C=C(c2cccc(CCc3c([O-])c(OC)c(OCCC4(O)CCCC4)c4c(=O)cc(-c5ccc([O-])cc5)oc34)c2)C=N1 ZINC000103533197 565194635 /nfs/dbraw/zinc/19/46/35/565194635.db2.gz MTSWXBDDTDQPLA-UHFFFAOYSA-N -2 3 608.711 7.082 1 0 biogenic,in-vitro KKAFHL [O-]c1ccc2ccccc2c1-c1nnc(CCCCCCCCc2nnc(-c3c([O-])ccc4ccccc43)o2)o1 ZINC000001859715 561679766 /nfs/dbraw/zinc/67/97/66/561679766.db2.gz LMUIUBHMIJCJHX-UHFFFAOYSA-N -2 3 534.616 7.630 1 0 KKAFHL O=C1OC(c2ccc([O-])c(Cl)c2)(c2ccc([O-])c(Cl)c2)c2ccc(Br)c3cccc1c32 ZINC000006041580 561702290 /nfs/dbraw/zinc/70/22/90/561702290.db2.gz HMXVCLIEWDKWKA-UHFFFAOYSA-N -2 3 516.174 6.783 1 0 KKAFHL CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)c2cccc([O-])c2[n-]1 ZINC000013447048 561713228 /nfs/dbraw/zinc/71/32/28/561713228.db2.gz BYIBEZIVVZSAAH-AREMUKBSSA-N -2 3 530.669 5.677 1 0 KKAFHL CC(C)[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761695 561727960 /nfs/dbraw/zinc/72/79/60/561727960.db2.gz MSPKBDSHENZXSJ-DEOSSOPVSA-N -2 3 516.059 6.247 1 0 KKAFHL CN(C)c1ccc(S(=O)(=O)[N-]c2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761667 561728038 /nfs/dbraw/zinc/72/80/38/561728038.db2.gz FKUHCZHJZWOCRL-AREMUKBSSA-N -2 3 522.667 5.413 1 0 KKAFHL CC(C)C[C@H](c1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761714 561728121 /nfs/dbraw/zinc/72/81/21/561728121.db2.gz YQNOXGAZMZYQEE-XMMPIXPASA-N -2 3 513.631 6.122 1 0 KKAFHL Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(CNC(=O)Nc5ccccc5)c4)c3[O-])cc2n1 ZINC000014953828 561746751 /nfs/dbraw/zinc/74/67/51/561746751.db2.gz XFBXDMPFSILBFK-UHFFFAOYSA-N -2 3 507.550 5.134 1 0 KKAFHL CC[C@@H](c1ccc([O-])c(Br)c1)[C@H](CC)c1cc(Br)c([O-])c(Br)c1 ZINC000025966366 561763191 /nfs/dbraw/zinc/76/31/91/561763191.db2.gz CYHLJVJTZORJDH-QWHCGFSZSA-N -2 3 507.060 7.073 1 0 KKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c([O-])[n-]c3ccc(-c4ccc5ccccc5c4)cc3c2=O)cc1 ZINC000026006119 561765610 /nfs/dbraw/zinc/76/56/10/561765610.db2.gz IWXKKPOIHFJXKY-UHFFFAOYSA-N -3 3 564.638 7.523 1 0 KKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(-c4ccc5ccccc5c4)cc3c2[O-])cc1 ZINC000026006119 561765611 /nfs/dbraw/zinc/76/56/11/561765611.db2.gz IWXKKPOIHFJXKY-UHFFFAOYSA-N -2 3 564.638 7.523 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)n1Cc1ccc2oc(-c3ccccc3-c3nnn[n-]3)c(Br)c2c1 ZINC000026173324 561770427 /nfs/dbraw/zinc/77/04/27/561770427.db2.gz JQPMOZZLDNZRIW-VOIUYBSRSA-N -2 3 668.980 6.512 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)n1Cc1ccc2oc(-c3ccccc3-c3nn[n-]n3)c(Br)c2c1 ZINC000026173324 561770429 /nfs/dbraw/zinc/77/04/29/561770429.db2.gz JQPMOZZLDNZRIW-VOIUYBSRSA-N -2 3 668.980 6.512 1 0 KKAFHL O=P([O-])([O-])[C@@H](CCc1cccc2ccccc21)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)c1nnn[n-]1 ZINC000027553930 561868793 /nfs/dbraw/zinc/86/87/93/561868793.db2.gz TUPJIGTXAYPCTF-IGKIAQTJSA-N -3 3 527.521 5.262 1 0 KKAFHL O=P([O-])([O-])[C@@H](CCc1cccc2ccccc21)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)c1nn[n-]n1 ZINC000027553930 561868794 /nfs/dbraw/zinc/86/87/94/561868794.db2.gz TUPJIGTXAYPCTF-IGKIAQTJSA-N -3 3 527.521 5.262 1 0 KKAFHL O=P([O-])([O-])[C@H](CCc1cccc2ccccc21)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)c1nnn[n-]1 ZINC000027553933 561868805 /nfs/dbraw/zinc/86/88/05/561868805.db2.gz TUPJIGTXAYPCTF-RPLLCQBOSA-N -3 3 527.521 5.262 1 0 KKAFHL O=P([O-])([O-])[C@H](CCc1cccc2ccccc21)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)c1nn[n-]n1 ZINC000027553933 561868806 /nfs/dbraw/zinc/86/88/06/561868806.db2.gz TUPJIGTXAYPCTF-RPLLCQBOSA-N -3 3 527.521 5.262 1 0 KKAFHL CN(CC(=O)NCC(c1ccccc1)c1ccccc1)C(=O)c1cc2ccccc2cc1C(=O)[C@@H](c1cccc2ccccc21)P(=O)([O-])[O-] ZINC000027870124 561888254 /nfs/dbraw/zinc/88/82/54/561888254.db2.gz QGEKWHBUGJDNRH-LDLOPFEMSA-N -2 3 670.702 7.115 1 0 KKAFHL CN(CCCNC(=O)c1ccccc1)C(=O)c1cc2ccccc2cc1C(=O)[C@H](c1cccc2ccccc21)P(=O)([O-])[O-] ZINC000027880710 561889024 /nfs/dbraw/zinc/88/90/24/561889024.db2.gz GLOHBWCBAUMDKA-YTTGMZPUSA-N -2 3 594.604 5.987 1 0 KKAFHL COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCC[N-]S(=O)(=O)c1cccs1 ZINC000028021444 561898492 /nfs/dbraw/zinc/89/84/92/561898492.db2.gz HDWHUKBOFNHSSO-UHFFFAOYSA-N -2 3 710.860 5.642 1 0 KKAFHL COc1ccc([C@H](c2c([O-])cc3oc(-c4ccccc4)cc(=O)c3c2[O-])c2ccc(C(C)C)cc(=O)c2O)cc1 ZINC000028220850 561907268 /nfs/dbraw/zinc/90/72/68/561907268.db2.gz NITWTRKENZMDSS-LJAQVGFWSA-N -2 3 536.580 6.249 1 0 KKAFHL O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2[O-])c1Sc1ccc([N-]S(=O)(=O)CC(F)(F)F)cc1 ZINC000028378347 561919651 /nfs/dbraw/zinc/91/96/51/561919651.db2.gz AMDUIECUXLRJFN-UHFFFAOYSA-N -2 3 608.969 7.028 1 0 KKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](CP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000028756866 561956652 /nfs/dbraw/zinc/95/66/52/561956652.db2.gz KKBOHNYRLUVWLZ-HCDPUGKXSA-N -3 3 505.592 5.402 1 0 KKAFHL CN1c2ccc([N-]S(=O)(=O)c3ccccc3)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C ZINC000028824152 561969120 /nfs/dbraw/zinc/96/91/20/561969120.db2.gz SLZYVQMHIHSJEZ-UHFFFAOYSA-N -2 3 593.749 7.785 1 0 KKAFHL COc1cc(OC)c2c([O-])c3c(c(-c4c(OC)cc(OC)c5c([O-])c6c(cc54)[C@H](O)[C@H](C)OC6)c2c1)[C@H](O)[C@H](C)OC3 ZINC000028969717 561985674 /nfs/dbraw/zinc/98/56/74/561985674.db2.gz WRSWUZPYBGDARY-CUAUGLLKSA-N -2 3 578.614 5.010 1 0 KKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C\CC(C/C=C(\C)CCC=C(C)C)(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000029123793 561996946 /nfs/dbraw/zinc/99/69/46/561996946.db2.gz CURJGMZOEBUTAS-ZLIRQAPQSA-N -4 3 516.596 7.930 1 0 KKAFHL Cc1ccc(S(=O)(=O)[N-]c2c(C)c(Cc3ccc(C(=O)[O-])cc3)cc3c2C(C)(C)CCC3(C)C)cc1 ZINC000038218159 562070545 /nfs/dbraw/zinc/07/05/45/562070545.db2.gz WTZIWMGFWYHIQE-UHFFFAOYSA-N -2 3 505.680 6.742 1 0 KKAFHL COc1c([O-])c(C[C@@H]2CCc3cc4[nH]ccc4c4cccc2c34)c2oc(-c3ccc([O-])cc3)cc(=O)c2c1OCCCO ZINC000103533163 560050859 /nfs/dbraw/zinc/05/08/59/560050859.db2.gz FDBIITSEQVQLES-FQEVSTJZSA-N -2 3 576.625 6.334 1 0 biogenic,in-vitro KKAFHL COc1c([O-])c(Cc2cc[nH]c2)c2oc(-c3ccc([O-])cc3)cc(=O)c2c1OCC[C@@H](O)C=Cc1ccccc1 ZINC000103533222 560050905 /nfs/dbraw/zinc/05/09/05/560050905.db2.gz SPCYAYDGMQJWEU-REXAPNPKSA-N -2 3 538.576 5.428 1 0 biogenic,in-vitro KKAFHL COc1ccc(-c2c3cc4oc(-c5ccc(O)c(OC)c5)cc(=O)c4c([O-])c3oc2C(=O)c2c([O-])cc([O-])cc2OC)cc1 ZINC000085611818 560069640 /nfs/dbraw/zinc/06/96/40/560069640.db2.gz UASHDODILWBYEM-UHFFFAOYSA-N -3 3 596.544 5.952 1 0 biogenic,in-vitro KKAFHL CC1(C)CC[C@]2(C(=O)[O-])CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](OC(=O)c6ccc([O-])cc6)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1 ZINC000044352284 562655095 /nfs/dbraw/zinc/65/50/95/562655095.db2.gz VGODRAUARQJBJM-JUJRKSAKSA-N -2 3 592.817 7.775 1 0 KKAFHL COc1cc([C@@H]2Oc3cc(-c4oc5cc([O-])cc([O-])c5c(=O)c4O)ccc3O[C@H]2COC(=O)c2cccc(Cl)c2)ccc1O ZINC000049694832 562669791 /nfs/dbraw/zinc/66/97/91/562669791.db2.gz LJTPOGJBTKOYFA-YZNIXAGQSA-N -2 3 618.978 5.683 1 0 KKAFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@@]12[C@H]4C[C@@H](C[C@H]1C3=O)[C@H](O)[C@]2(C/C=C(/C)C(=O)[O-])OC4(C)C ZINC000058534340 562698671 /nfs/dbraw/zinc/69/86/71/562698671.db2.gz CXFIQFGADOTDPF-SABGBGAWSA-N -2 3 632.794 7.111 1 0 KKAFHL O=C(Nc1ccc2ccccc2n1)c1ccc2[nH]c(-c3c(Cl)cc(CCCP(=O)([O-])[O-])cc3Cl)nc2c1 ZINC000066066676 562709473 /nfs/dbraw/zinc/70/94/73/562709473.db2.gz BMXYNORZKDETBL-UHFFFAOYSA-N -2 3 555.358 6.448 1 0 KKAFHL [O-]c1ccc2cc1Oc1ccc(cc1)CCc1ccc(Br)c([O-])c1-c1ccc(O)cc1CC2 ZINC000073295065 562737648 /nfs/dbraw/zinc/73/76/48/562737648.db2.gz AEZFBFLCXJFZPD-UHFFFAOYSA-N -2 3 503.392 6.909 1 0 KKAFHL Cc1ccc(C(=O)Nc2ccc(CP(=O)([O-])[O-])cc2)cc1NC(=O)Nc1cc(C(=O)Nc2ccc(CP(=O)([O-])[O-])cc2)ccc1C ZINC000082186941 562742503 /nfs/dbraw/zinc/74/25/03/562742503.db2.gz OWOFCYOKWIDRHS-UHFFFAOYSA-N -4 3 666.564 5.807 1 0 KKAFHL COc1cc2oc(-c3ccc(O)cc3)cc([O-])c-2c(=O)c1-c1cc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)ccc1[O-] ZINC000085838314 562753422 /nfs/dbraw/zinc/75/34/22/562753422.db2.gz VFGDLHHMZWLHQG-UHFFFAOYSA-N -4 3 552.491 5.437 1 0 KKAFHL O=C([O-])CC1CCC(c2ccc(-c3nc4cc([N-]C(=O)c5noc(-c6ccccc6)n5)ccc4[nH]3)cc2)CC1 ZINC000096273604 562794625 /nfs/dbraw/zinc/79/46/25/562794625.db2.gz XFKCHLVLYAIZPD-UHFFFAOYSA-N -2 3 521.577 6.281 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3cccc(Br)c3)c1)C1CC1)CCCCCC2 ZINC000100763955 562807659 /nfs/dbraw/zinc/80/76/59/562807659.db2.gz ZHHWQQIXOARMKM-XMMPIXPASA-N -2 3 558.494 6.110 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3cccc(Br)c3)c1)C1CC1)CCCCCC2 ZINC000100763955 562807660 /nfs/dbraw/zinc/80/76/60/562807660.db2.gz ZHHWQQIXOARMKM-XMMPIXPASA-N -2 3 558.494 6.110 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c1)C1CC1)CCCCCC2 ZINC000100763722 562807664 /nfs/dbraw/zinc/80/76/64/562807664.db2.gz XHHYDBYLJJOWLO-XMMPIXPASA-N -2 3 514.043 6.001 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c1)C1CC1)CCCCCC2 ZINC000100763722 562807665 /nfs/dbraw/zinc/80/76/65/562807665.db2.gz XHHYDBYLJJOWLO-XMMPIXPASA-N -2 3 514.043 6.001 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3cccc(Br)c3)c1)C1CC1)CCCCCC2 ZINC000100763952 562807695 /nfs/dbraw/zinc/80/76/95/562807695.db2.gz ZHHWQQIXOARMKM-DEOSSOPVSA-N -2 3 558.494 6.110 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3cccc(Br)c3)c1)C1CC1)CCCCCC2 ZINC000100763952 562807696 /nfs/dbraw/zinc/80/76/96/562807696.db2.gz ZHHWQQIXOARMKM-DEOSSOPVSA-N -2 3 558.494 6.110 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3cccc(C(F)(F)F)c3)c1)C1CC1)CCCCCC2 ZINC000100764118 562807712 /nfs/dbraw/zinc/80/77/12/562807712.db2.gz OKJAQAXBTWOCKM-DEOSSOPVSA-N -2 3 547.595 6.366 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3cccc(C(F)(F)F)c3)c1)C1CC1)CCCCCC2 ZINC000100764118 562807713 /nfs/dbraw/zinc/80/77/13/562807713.db2.gz OKJAQAXBTWOCKM-DEOSSOPVSA-N -2 3 547.595 6.366 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc(C(F)(F)F)cc3)c1)C1CC1)CCCCCC2 ZINC000101170138 562809592 /nfs/dbraw/zinc/80/95/92/562809592.db2.gz VKFZRZZTZMBOEB-DEOSSOPVSA-N -2 3 547.595 6.366 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc(C(F)(F)F)cc3)c1)C1CC1)CCCCCC2 ZINC000101170138 562809593 /nfs/dbraw/zinc/80/95/93/562809593.db2.gz VKFZRZZTZMBOEB-DEOSSOPVSA-N -2 3 547.595 6.366 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc4ccccc4c3)c1)C1CC1)CCCCCC2 ZINC000101178084 562809680 /nfs/dbraw/zinc/80/96/80/562809680.db2.gz QJAJQLXUTPRZBM-NDEPHWFRSA-N -2 3 529.658 6.500 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc4ccccc4c3)c1)C1CC1)CCCCCC2 ZINC000101178084 562809681 /nfs/dbraw/zinc/80/96/81/562809681.db2.gz QJAJQLXUTPRZBM-NDEPHWFRSA-N -2 3 529.658 6.500 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc4ccccc4c3)c1)C1CC1)CCCCCC2 ZINC000101178085 562809689 /nfs/dbraw/zinc/80/96/89/562809689.db2.gz QJAJQLXUTPRZBM-MUUNZHRXSA-N -2 3 529.658 6.500 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc4ccccc4c3)c1)C1CC1)CCCCCC2 ZINC000101178085 562809690 /nfs/dbraw/zinc/80/96/90/562809690.db2.gz QJAJQLXUTPRZBM-MUUNZHRXSA-N -2 3 529.658 6.500 1 0 KKAFHL CCCCc1nnc(SCc2ccccc2C(=O)[O-])n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[n-]2)cc1 ZINC000103213119 562816792 /nfs/dbraw/zinc/81/67/92/562816792.db2.gz USIFVANTNLTPFC-UHFFFAOYSA-N -2 3 568.663 5.092 1 0 KKAFHL CCCCc1nnc(SCc2ccccc2C(=O)[O-])n1Cc1ccc(NC(=O)c2ccccc2-c2nn[n-]n2)cc1 ZINC000103213119 562816793 /nfs/dbraw/zinc/81/67/93/562816793.db2.gz USIFVANTNLTPFC-UHFFFAOYSA-N -2 3 568.663 5.092 1 0 KKAFHL CCCCCC[C@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccc(Br)cc3)cs2)n1)C(=O)[O-] ZINC000103240163 562819409 /nfs/dbraw/zinc/81/94/09/562819409.db2.gz JJSVZPDYZGXUSG-INIZCTEOSA-N -2 3 541.924 7.275 1 0 KKAFHL CCCCCC[C@@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccc(Br)cc3)cs2)n1)C(=O)[O-] ZINC000103240165 562819412 /nfs/dbraw/zinc/81/94/12/562819412.db2.gz JJSVZPDYZGXUSG-MRXNPFEDSA-N -2 3 541.924 7.275 1 0 KKAFHL CCCCCC[C@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccccc3)c(-c3ccccc3)s2)n1)C(=O)[O-] ZINC000103250225 562820187 /nfs/dbraw/zinc/82/01/87/562820187.db2.gz QJZPYGUQBSNYNO-FQEVSTJZSA-N -2 3 539.126 8.180 1 0 KKAFHL CCCCCC[C@@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccc(C(F)(F)F)cc3)cs2)n1)C(=O)[O-] ZINC000103250187 562820197 /nfs/dbraw/zinc/82/01/97/562820197.db2.gz SBEGOPYNOFEYQY-MRXNPFEDSA-N -2 3 531.025 7.532 1 0 KKAFHL CCN(CC)C(=O)COc1cc2c([O-])c3c([O-])c(C)c4c(c13)C(=O)[C@](C)(O4)O/C=C\[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C\C=C(\C)C(=O)N2 ZINC000169677033 562865008 /nfs/dbraw/zinc/86/50/08/562865008.db2.gz VFYNXKZVOUXHDX-IYZYYMEGSA-N -2 3 810.938 5.296 1 0 KKAFHL O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1cc(Cl)c([O-])cc1[O-])c1cc(Cl)c([O-])cc1[O-] ZINC000224905349 562880624 /nfs/dbraw/zinc/88/06/24/562880624.db2.gz FSCKZWPGBFURQL-UHFFFAOYSA-N -4 3 611.048 7.010 1 0 KKAFHL Cn1c2cc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)[O-])cc4[O-])CCC3)ccc2c(C2CCCC2)c1-c1ccccn1 ZINC000299829731 562884991 /nfs/dbraw/zinc/88/49/91/562884991.db2.gz HXJRSTRINWJHMT-RVDMUPIBSA-N -2 3 578.669 5.993 1 0 KKAFHL COc1cccc(N2CCN(C(=O)/C=C/c3noc(-c4cc(Cl)c([O-])cc4[O-])c3-c3ccc(O)cc3)CC2)c1 ZINC000299841216 562888777 /nfs/dbraw/zinc/88/87/77/562888777.db2.gz YPRFHQADDZVCKY-MDZDMXLPSA-N -2 3 547.995 5.149 1 0 KKAFHL COc1ccc(-c2c(/C=C/C(=O)N3CCN(c4cccc(OC)c4)CC3)noc2-c2cc(Cl)c([O-])cc2[O-])cc1 ZINC000299841172 562888791 /nfs/dbraw/zinc/88/87/91/562888791.db2.gz YJJKWAZEMDORLO-ZHACJKMWSA-N -2 3 562.022 5.452 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(OCC(=O)N5CCCC5)cc(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299843836 562889060 /nfs/dbraw/zinc/88/90/60/562889060.db2.gz OFFBKACOAWRZCJ-LKTKBNPGSA-N -2 3 808.922 5.050 1 0 KKAFHL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5ccc([O-])cc5)n(-c5ccc(Cl)cc5)c4=S)CC3)c(F)cc2c1=O ZINC000299859434 562892676 /nfs/dbraw/zinc/89/26/76/562892676.db2.gz HXBGZCUBAVAPQH-UHFFFAOYSA-N -2 3 647.132 5.696 1 0 KKAFHL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5ccccc5[O-])n(-c5ccc(Cl)cc5)c4=S)CC3)c(F)cc2c1=O ZINC000299859977 562892854 /nfs/dbraw/zinc/89/28/54/562892854.db2.gz ISCVHDSRMMEDJN-UHFFFAOYSA-N -2 3 647.132 5.696 1 0 KKAFHL O=C(c1ccc(-c2cccc([N-]S(=O)(=O)c3cc(F)c(Br)cc3F)c2)s1)c1cccc([O-])c1 ZINC000473147438 562901415 /nfs/dbraw/zinc/90/14/15/562901415.db2.gz FCHCXGVIILLVME-UHFFFAOYSA-N -2 3 550.402 6.193 1 0 KKAFHL O=C(c1ccc(-c2cccc([N-]S(=O)(=O)c3cc(Cl)c([O-])c(Cl)c3)c2)s1)c1cccc(O)c1 ZINC000473150901 562901604 /nfs/dbraw/zinc/90/16/04/562901604.db2.gz NEQXMVHXCSLHPT-UHFFFAOYSA-N -2 3 520.415 6.165 1 0 KKAFHL O=C(c1cc(Cl)c([O-])cc1[O-])N(Cc1ccsc1)c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000653682397 562906415 /nfs/dbraw/zinc/90/64/15/562906415.db2.gz PEWBRCLRUHYJSB-UHFFFAOYSA-N -2 3 585.103 5.348 1 0 KKAFHL Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(Cn3ccnc3)c2)C(=O)c2cc(Cl)c([O-])cc2[O-])cc1 ZINC000653748739 562910560 /nfs/dbraw/zinc/91/05/60/562910560.db2.gz QOMNQNPATGBGFV-UHFFFAOYSA-N -2 3 560.441 6.262 1 0 KKAFHL O=C(c1cc(Cl)c([O-])cc1[O-])N(Cc1ccsc1)c1ccc(-c2nc(Cl)nc3[nH]ccc32)cc1 ZINC000653755656 562910909 /nfs/dbraw/zinc/91/09/09/562910909.db2.gz KQSLNILVWIYGNY-UHFFFAOYSA-N -2 3 511.390 6.251 1 0 KKAFHL CCCCCOc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653785006 562912326 /nfs/dbraw/zinc/91/23/26/562912326.db2.gz SFSWFZDKBOSBEU-SVEHJYQDSA-N -2 3 550.560 5.028 1 0 KKAFHL [O-]c1c(Br)cc2cc1Oc1ccc(cc1)CCc1ccc(Br)c([O-])c1-c1ccc(cc1O)CC2 ZINC000653861204 562915995 /nfs/dbraw/zinc/91/59/95/562915995.db2.gz ZCAUBMSYOQWQPO-UHFFFAOYSA-N -2 3 582.288 7.672 1 0 KKAFHL COc1cc([C@@H]2Oc3cc(-c4oc5cc([O-])cc([O-])c5c(=O)c4OCc4ccccc4)ccc3O[C@@H]2CO)ccc1O ZINC000653882179 562916828 /nfs/dbraw/zinc/91/68/28/562916828.db2.gz XIHVOTSIELYODN-OFSOJUDTSA-N -2 3 570.550 5.038 1 0 KKAFHL CCCCCCOc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O2 ZINC000653913912 562917780 /nfs/dbraw/zinc/91/77/80/562917780.db2.gz ROLOWKRPKAOJLQ-GGXMVOPNSA-N -2 3 564.587 5.418 1 0 KKAFHL CCCCCCOc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](CO)O2 ZINC000653913914 562917793 /nfs/dbraw/zinc/91/77/93/562917793.db2.gz ROLOWKRPKAOJLQ-UHSQPCAPSA-N -2 3 564.587 5.418 1 0 KKAFHL COc1c([O-])c(CCc2cccc3c4cc[nH]c4ccc23)c2oc(-c3ccc([O-])cc3)cc(=O)c2c1OCC[C@@H](O)C=Cc1ccccc1 ZINC000150350047 565202559 /nfs/dbraw/zinc/20/25/59/565202559.db2.gz IBXLDXCCWUKYQW-LVPXNJDFSA-N -2 3 652.723 7.929 1 0 biogenic,in-vitro KKAFHL Cc1c2c(cc3c1[C@@H]1C=C(C)C[C@@]4(C)c5c(oc6cc(CO)cc([O-])c65)C(=O)[C@@](O)(O3)[C@H]14)oc1cc(CO)cc([O-])c12 ZINC000100772798 571816397 /nfs/dbraw/zinc/81/63/97/571816397.db2.gz XVQCWVVYGNETPD-ATVGBTSUSA-N -2 3 568.578 5.321 1 0 endogenous,in-man KKAFHL O=C(CCc1ccc2c(c1)[C@H](C(=O)c1ccc([O-])cc1O)[C@@H](c1ccc(O)cc1)O2)c1ccc([O-])cc1O ZINC000032296462 291992075 /nfs/dbraw/zinc/99/20/75/291992075.db2.gz OMHHVINHNUDWIC-PQHLKRTFSA-N -2 3 512.514 5.130 1 0 biogenic,in-vitro KKAFHL O=c1oc2cc([O-])ccc2c([O-])c1C(c1ccc(/C=C/c2ccccc2)cc1)c1c([O-])c2ccc([O-])cc2oc1=O ZINC000005835084 561699022 /nfs/dbraw/zinc/69/90/22/561699022.db2.gz SACMWROIDHEHKM-VOTSOKGWSA-N -4 3 546.531 6.072 1 0 KKAFHL O=c1oc2cc([O-])ccc2c([O-])c1C(c1ccc(/C=C/c2ccccc2)cc1)c1c([O-])c2ccc(O)cc2oc1=O ZINC000005835084 561699024 /nfs/dbraw/zinc/69/90/24/561699024.db2.gz SACMWROIDHEHKM-VOTSOKGWSA-N -3 3 546.531 6.072 1 0 KKAFHL CN(C)c1ccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761668 561727967 /nfs/dbraw/zinc/72/79/67/561727967.db2.gz FKUHCZHJZWOCRL-SANMLTNESA-N -2 3 522.667 5.413 1 0 KKAFHL CCCCc1nn(CCc2ccccc2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013833919 561733921 /nfs/dbraw/zinc/73/39/21/561733921.db2.gz HHQCMWCTGPHEII-UHFFFAOYSA-N -2 3 506.610 5.605 1 0 KKAFHL CCCCc1nn(CCc2ccccc2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013833919 561733923 /nfs/dbraw/zinc/73/39/23/561733923.db2.gz HHQCMWCTGPHEII-UHFFFAOYSA-N -2 3 506.610 5.605 1 0 KKAFHL CCCCc1nn(-c2ccc(OC)cc2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013833914 561734002 /nfs/dbraw/zinc/73/40/02/561734002.db2.gz LZQOWRPYDRAPCE-UHFFFAOYSA-N -2 3 508.582 5.360 1 0 KKAFHL CCCCc1nn(-c2ccc(OC)cc2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013833914 561734004 /nfs/dbraw/zinc/73/40/04/561734004.db2.gz LZQOWRPYDRAPCE-UHFFFAOYSA-N -2 3 508.582 5.360 1 0 KKAFHL O=C([O-])Cc1cc(Br)c(Oc2ccc([O-])c(C(=O)NCCCc3ccccc3)c2)c(Br)c1 ZINC000014969323 561750594 /nfs/dbraw/zinc/75/05/94/561750594.db2.gz XYJAEXLTNMFZDJ-UHFFFAOYSA-N -2 3 563.242 5.699 1 0 KKAFHL COc1ccc(-c2cccc3c(=O)c(C(=O)Nc4ccc(OCCCCCCCC(=O)[O-])cc4)c([O-])[n-]c23)cc1 ZINC000026005368 561765532 /nfs/dbraw/zinc/76/55/32/561765532.db2.gz HGXVBQRDLSOHOW-UHFFFAOYSA-N -3 3 544.604 5.966 1 0 KKAFHL COc1ccc(-c2cccc3c([O-])c(C(=O)Nc4ccc(OCCCCCCCC(=O)[O-])cc4)c(O)nc23)cc1 ZINC000026005368 561765534 /nfs/dbraw/zinc/76/55/34/561765534.db2.gz HGXVBQRDLSOHOW-UHFFFAOYSA-N -2 3 544.604 5.966 1 0 KKAFHL CCCc1nc(CN(Cc2ccccc2)C(=O)Nc2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026379445 561783164 /nfs/dbraw/zinc/78/31/64/561783164.db2.gz PGFOMEGDVXUBCE-UHFFFAOYSA-N -2 3 626.721 6.664 1 0 KKAFHL CCCc1nc(CN(Cc2ccccc2)C(=O)Nc2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026379445 561783166 /nfs/dbraw/zinc/78/31/66/561783166.db2.gz PGFOMEGDVXUBCE-UHFFFAOYSA-N -2 3 626.721 6.664 1 0 KKAFHL CCCCc1c(Oc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)nc2c(ccc(OC(C)C)c2C(=O)[O-])[n+]1[O-] ZINC000026394082 561786439 /nfs/dbraw/zinc/78/64/39/561786439.db2.gz HSPBNCZEIUMHIB-UHFFFAOYSA-N -2 3 540.580 5.336 1 0 KKAFHL CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)nc2c(ccc(OC(C)C)c2C(=O)[O-])[n+]1[O-] ZINC000026394082 561786440 /nfs/dbraw/zinc/78/64/40/561786440.db2.gz HSPBNCZEIUMHIB-UHFFFAOYSA-N -2 3 540.580 5.336 1 0 KKAFHL N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCO[P@@](=O)([O-])Oc1ccccc1Cl ZINC000026576754 561800557 /nfs/dbraw/zinc/80/05/57/561800557.db2.gz JMDWSQUVOGWZSU-PQHLKRTFSA-N -2 3 707.205 6.254 1 0 KKAFHL CCCCc1nn(-c2cc(Cl)ccc2Cl)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026661600 561810368 /nfs/dbraw/zinc/81/03/68/561810368.db2.gz ARZDRYRJWHQZNJ-UHFFFAOYSA-N -2 3 547.446 6.658 1 0 KKAFHL CCCCc1nn(-c2cc(Cl)ccc2Cl)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026661600 561810369 /nfs/dbraw/zinc/81/03/69/561810369.db2.gz ARZDRYRJWHQZNJ-UHFFFAOYSA-N -2 3 547.446 6.658 1 0 KKAFHL COc1cc(C(=O)[O-])c(Oc2c(CNc3ccc(CNC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)cc3)ccc(C)c2C(N)=O)c([O-])c1C ZINC000026995513 561833299 /nfs/dbraw/zinc/83/32/99/561833299.db2.gz PHPRQHYNDILUAH-YHGBQTNRSA-N -2 3 661.796 6.313 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nnn[n-]3)c(C(C)(C)C)c2c1 ZINC000027703893 561878504 /nfs/dbraw/zinc/87/85/04/561878504.db2.gz NMWVTLJMOUIPFN-UHFFFAOYSA-N -2 3 533.032 6.516 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nn[n-]n3)c(C(C)(C)C)c2c1 ZINC000027703893 561878506 /nfs/dbraw/zinc/87/85/06/561878506.db2.gz NMWVTLJMOUIPFN-UHFFFAOYSA-N -2 3 533.032 6.516 1 0 KKAFHL CN(CC(=O)NCCc1ccccc1)C(=O)c1cc2ccccc2cc1C(=O)[C@H](c1cccc2ccccc21)P(=O)([O-])[O-] ZINC000027874217 561888544 /nfs/dbraw/zinc/88/85/44/561888544.db2.gz SRLCKFGMOQLAKE-XIFFEERXSA-N -2 3 594.604 5.526 1 0 KKAFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@@]12[C@H]4C[C@@H](C[C@H]1C3=O)[C@@H](O)[C@]2(C/C=C(/C)C(=O)[O-])OC4(C)C ZINC000029048616 561993553 /nfs/dbraw/zinc/99/35/53/561993553.db2.gz CXFIQFGADOTDPF-UXQODWSISA-N -2 3 632.794 7.111 1 0 KKAFHL COc1cc(=O)c2c([O-])cc(-c3ccc(O)cc3)oc-2c1-c1c([O-])cc2oc(-c3ccc(O)cc3)cc(=O)c2c1[O-] ZINC000085566557 560071797 /nfs/dbraw/zinc/07/17/97/560071797.db2.gz KRVFDTUQXBBXQN-UHFFFAOYSA-N -3 3 552.491 5.437 1 0 biogenic,in-vitro KKAFHL COc1ccc(C(=O)OC[C@H]2Oc3ccc(-c4oc5cc([O-])cc([O-])c5c(=O)c4O)cc3O[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000049694772 562669734 /nfs/dbraw/zinc/66/97/34/562669734.db2.gz FDXPVIPIJRMEIA-JOMNFKBKSA-N -2 3 614.559 5.038 1 0 KKAFHL O=S(=O)([N-]c1ccc2c(c1)Cc1cc([N-]S(=O)(=O)c3cc(F)c(F)c(F)c3)ccc1-2)c1cc(F)c(F)c(F)c1 ZINC000049878420 562690620 /nfs/dbraw/zinc/69/06/20/562690620.db2.gz FQSGNGDAVDQPES-UHFFFAOYSA-N -2 3 584.519 5.694 1 0 KKAFHL O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc3ccc(NC(=O)Nc4ccc5ccc(S(=O)(=O)[N-]c6cccc(C(=O)[O-])c6)cc5c4)cc3c2)c1 ZINC000049898794 562692847 /nfs/dbraw/zinc/69/28/47/562692847.db2.gz HAPZARYPJGAYFL-UHFFFAOYSA-N -4 3 710.746 6.635 1 0 KKAFHL O=C(OCc1cc(COC(=O)c2ccc([O-])c(F)c2)cc(COC(=O)c2ccc([O-])c(F)c2)c1)c1ccc([O-])c(F)c1 ZINC000052956055 562696012 /nfs/dbraw/zinc/69/60/12/562696012.db2.gz FWATVAIBJMWBSG-UHFFFAOYSA-N -3 3 582.483 5.292 1 0 KKAFHL COc1cc(OC)c2c([O-])c3c(c(-c4c(OC)cc(OC)c5c([O-])c6c(cc54)[C@H](OC(C)=O)[C@H](C)OC6)c2c1)[C@H](OC(C)=O)[C@H](C)OC3 ZINC000072132813 562726877 /nfs/dbraw/zinc/72/68/77/562726877.db2.gz JCDFFJNDAXRABU-DZEHZSJLSA-N -2 3 662.688 6.151 1 0 KKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)(P(=O)([O-])[O-])[P@](=O)([O-])CP(=O)([O-])[O-] ZINC000084466163 562743185 /nfs/dbraw/zinc/74/31/85/562743185.db2.gz TUQAGTNGAAXCRF-NLWVVMTCSA-N -5 3 662.722 9.885 1 0 KKAFHL N=C(Nc1ccc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(=O)[O-])c3)cc2c1 ZINC000095540652 562755875 /nfs/dbraw/zinc/75/58/75/562755875.db2.gz KVVUGKNHDAQCOL-UHFFFAOYSA-N -4 3 778.652 7.757 1 0 KKAFHL S=c1nc(Nc2ccc(Br)cc2)c2c3c(sc2[n-]1)CN(N1CCc2c(sc4[n-]c(=S)nc(Nc5ccc(Br)cc5)c24)C1)CC3 ZINC000095550358 562760129 /nfs/dbraw/zinc/76/01/29/562760129.db2.gz FZPBOJXWEMDOTH-UHFFFAOYSA-N -2 3 784.654 9.365 1 0 KKAFHL O=c1cc(-c2ccc(OCCOCCOCCOCCOc3ccc(-c4cc(=O)c5c([O-])cccc5o4)cc3)cc2)oc2cccc([O-])c12 ZINC000095557220 562761997 /nfs/dbraw/zinc/76/19/97/562761997.db2.gz CLTCWYZBGHFVEM-UHFFFAOYSA-N -2 3 666.679 6.152 1 0 KKAFHL O=c1cccc2oc(-c3ccc(OCCOCCOCCOCCOc4ccc(-c5cc(=O)c6c([O-])cccc6o5)cc4)cc3)cc([O-])c1-2 ZINC000095557220 562761998 /nfs/dbraw/zinc/76/19/98/562761998.db2.gz CLTCWYZBGHFVEM-UHFFFAOYSA-N -2 3 666.679 6.152 1 0 KKAFHL O=c1cccc2oc(-c3ccc(OCCOCCOCCOCCOc4ccc(-c5cc([O-])c6c(=O)cccc-6o5)cc4)cc3)cc([O-])c1-2 ZINC000095557220 562761999 /nfs/dbraw/zinc/76/19/99/562761999.db2.gz CLTCWYZBGHFVEM-UHFFFAOYSA-N -2 3 666.679 6.152 1 0 KKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1 ZINC000096902516 562797433 /nfs/dbraw/zinc/79/74/33/562797433.db2.gz MYOLBQWMAKOOEU-FLPKSHQQSA-N -4 3 529.555 5.648 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c1)C1CC1)CCCCCC2 ZINC000100763207 562807654 /nfs/dbraw/zinc/80/76/54/562807654.db2.gz FAFWJMDLRZFXKD-XMMPIXPASA-N -2 3 563.594 6.246 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c1)C1CC1)CCCCCC2 ZINC000100763207 562807655 /nfs/dbraw/zinc/80/76/55/562807655.db2.gz FAFWJMDLRZFXKD-XMMPIXPASA-N -2 3 563.594 6.246 1 0 KKAFHL O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(Oc2c(Cl)cc(Nc3c([O-])c(=O)c3=O)cc2Cl)ccc1[O-] ZINC000101622498 562811409 /nfs/dbraw/zinc/81/14/09/562811409.db2.gz SBZWZDRBJMPDFB-UHFFFAOYSA-N -2 3 543.403 5.235 1 0 KKAFHL COc1cc([O-])cc2c1C(=O)C[C@@H](c1ccc(O)c(-c3c([O-])cc4oc(-c5ccc(O)cc5)cc(=O)c4c3[O-])c1)O2 ZINC000103291072 562824187 /nfs/dbraw/zinc/82/41/87/562824187.db2.gz PENVZGWIOSIDJF-DEOSSOPVSA-N -3 3 554.507 5.370 1 0 KKAFHL Cc1cc([O-])c2c3c(cc4c(c13)O[C@H](C)C4(C)C)C([O-])=C(N=c1c(=O)c3cc4c(c5c(C)cc([O-])c(c1=O)c35)O[C@@H](C)C4(C)C)C2=O ZINC000169369337 562864704 /nfs/dbraw/zinc/86/47/04/562864704.db2.gz ZXZDKGDDONNRNS-GJZRLIIESA-N -3 3 631.681 5.236 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(OCC(=O)N(C)C(C)(C)C)cc(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000299824258 562883223 /nfs/dbraw/zinc/88/32/23/562883223.db2.gz ITJQIZJYWBEFTG-BXQUHXPYSA-N -2 3 824.965 5.684 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(OCC(=O)N(C)C(C)(C)C)cc(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000299824277 562883228 /nfs/dbraw/zinc/88/32/28/562883228.db2.gz ITJQIZJYWBEFTG-IYQGOBQHSA-N -2 3 824.965 5.684 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc(N6CCNCC6)sc5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000299843479 562889030 /nfs/dbraw/zinc/88/90/30/562889030.db2.gz ZARCYRCSIPWCIF-CWERTZRHSA-N -2 3 822.978 5.068 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(C5SCCS5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299844204 562889207 /nfs/dbraw/zinc/88/92/07/562889207.db2.gz GCEUDIONNAAMRI-ISXWXNMNSA-N -2 3 801.977 6.233 1 0 KKAFHL COc1ccc(-n2c(-c3ccccc3[O-])nn(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)c2=S)cc1 ZINC000299863943 562893998 /nfs/dbraw/zinc/89/39/98/562893998.db2.gz QLPUZKODTZZNJE-UHFFFAOYSA-N -2 3 642.713 5.051 1 0 KKAFHL CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccc(N(Cc4ccsc4)C(=O)c4cc(Cl)c([O-])cc4[O-])cc3)cc2)CC1 ZINC000653671279 562906162 /nfs/dbraw/zinc/90/61/62/562906162.db2.gz MEBHIMHZFCVKID-UHFFFAOYSA-N -2 3 626.156 5.180 1 0 KKAFHL Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2cc(C(F)(F)F)c([O-])cc2[O-])cc1 ZINC000653748749 562910569 /nfs/dbraw/zinc/91/05/69/562910569.db2.gz UAEWGXSILGLRLY-UHFFFAOYSA-N -2 3 513.903 6.382 1 0 KKAFHL [O-]c1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(c(Br)c1[O-])CC2 ZINC000653876709 562916680 /nfs/dbraw/zinc/91/66/80/562916680.db2.gz VTJFVZGMUGQBHM-UHFFFAOYSA-N -2 3 503.392 6.909 1 0 KKAFHL [O-]c1c(Cl)cc2c(c1Cl)CCc1cc(Cl)c([O-])c(c1)-c1cc(cc(Cl)c1[O-])/C=C\c1c(Cl)cc-2c([O-])c1Cl ZINC000082181725 565121869 /nfs/dbraw/zinc/12/18/69/565121869.db2.gz MDOMQLVGLJBUIB-RQOWECAXSA-N -3 3 629.150 10.032 1 0 biogenic,in-vitro KKAFHL [O-]c1c(Cl)cc2c(c1Cl)CCc1cc(Cl)c(O)c(c1)-c1cc(cc(Cl)c1[O-])/C=C\c1c(Cl)cc-2c([O-])c1Cl ZINC000082181725 565121875 /nfs/dbraw/zinc/12/18/75/565121875.db2.gz MDOMQLVGLJBUIB-RQOWECAXSA-N -3 3 629.150 10.032 1 0 biogenic,in-vitro KKAFHL Cc1c2c(cc3c1[C@@H]1C=C(C)C[C@@]4(C)c5c(oc6cc(CO)cc([O-])c65)C(=O)[C@@](O)(O3)[C@@H]14)oc1cc(CO)cc([O-])c12 ZINC000100772800 571816427 /nfs/dbraw/zinc/81/64/27/571816427.db2.gz XVQCWVVYGNETPD-SOQMGVRISA-N -2 3 568.578 5.321 1 0 endogenous,in-man KKAFHL CC(C)(C)c1ccc(S(=O)(=O)[N-]c2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761651 561727935 /nfs/dbraw/zinc/72/79/35/561727935.db2.gz OOAVNTQEOJWXBW-HHHXNRCGSA-N -2 3 535.706 6.645 1 0 KKAFHL COc1ccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761664 561727942 /nfs/dbraw/zinc/72/79/42/561727942.db2.gz FHAHURNGIVLDQN-VWLOTQADSA-N -2 3 509.624 5.356 1 0 KKAFHL CCCC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761710 561728110 /nfs/dbraw/zinc/72/81/10/561728110.db2.gz WINNFDUWGPPOBZ-HSZRJFAPSA-N -2 3 513.631 6.266 1 0 KKAFHL Cc1cc(C)c(-c2nc(COC34CC5CC(CC(C5)C3)C4)c(C(=O)Nc3cccc(C(=O)[O-])c3)[n-]2)c(C)c1 ZINC000013674750 561723842 /nfs/dbraw/zinc/72/38/42/561723842.db2.gz XVPUHDXGAHGMAZ-UHFFFAOYSA-N -2 3 513.638 6.438 1 0 KKAFHL Cc1cc(C)c(-c2nc(C(=O)Nc3cccc(C(=O)[O-])c3)c(COC34CC5CC(CC(C5)C3)C4)[n-]2)c(C)c1 ZINC000013674750 561723843 /nfs/dbraw/zinc/72/38/43/561723843.db2.gz XVPUHDXGAHGMAZ-UHFFFAOYSA-N -2 3 513.638 6.438 1 0 KKAFHL CC[C@@H](c1cc(Br)c([O-])c(Br)c1)[C@H](CC)c1ccc([O-])c(Br)c1 ZINC000025966347 561763147 /nfs/dbraw/zinc/76/31/47/561763147.db2.gz CYHLJVJTZORJDH-OLZOCXBDSA-N -2 3 507.060 7.073 1 0 KKAFHL CCCc1nc(CN2CCN(c3ccccc3)C[C@H]2C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026376271 561782037 /nfs/dbraw/zinc/78/20/37/561782037.db2.gz OJBDZHJIPQIGAJ-HSZRJFAPSA-N -2 3 576.705 5.140 1 0 KKAFHL CCCc1nc(CN2CCN(c3ccccc3)C[C@H]2C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026376271 561782038 /nfs/dbraw/zinc/78/20/38/561782038.db2.gz OJBDZHJIPQIGAJ-HSZRJFAPSA-N -2 3 576.705 5.140 1 0 KKAFHL CCCc1nc(CN(Cc2ccccc2)C(=O)Cc2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026376140 561782055 /nfs/dbraw/zinc/78/20/55/561782055.db2.gz JJEKQVJYSYWGCQ-UHFFFAOYSA-N -2 3 625.733 6.201 1 0 KKAFHL CCCc1nc(CN(Cc2ccccc2)C(=O)Cc2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026376140 561782056 /nfs/dbraw/zinc/78/20/56/561782056.db2.gz JJEKQVJYSYWGCQ-UHFFFAOYSA-N -2 3 625.733 6.201 1 0 KKAFHL CC(C)=CCC[C@@H](C)[C@H](C(=O)NC1CCCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(CP(=O)([O-])[O-])cc1 ZINC000026674753 561813553 /nfs/dbraw/zinc/81/35/53/561813553.db2.gz LJZUIVDUKOZJED-WVXBCFDCSA-N -2 3 598.677 5.935 1 0 KKAFHL O=C(NC1CCCCC1)[C@H](c1ccnc2ccccc21)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(CP(=O)([O-])[O-])cc1 ZINC000026734193 561817104 /nfs/dbraw/zinc/81/71/04/561817104.db2.gz SHMZSWJSKDWCOO-XIFFEERXSA-N -2 3 624.678 6.269 1 0 KKAFHL CC(C)=CCC[C@H](C)[C@H](C(=O)NC1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(CP(=O)([O-])[O-])cc1 ZINC000026734197 561817114 /nfs/dbraw/zinc/81/71/14/561817114.db2.gz UZLGCGLUDIIKAU-ZOYWYXQUSA-N -2 3 607.732 6.731 1 0 KKAFHL CN(CCCNC(=O)c1ccccc1)C(=O)c1cc2ccccc2cc1C(=O)[C@@H](c1cccc2ccccc21)P(=O)([O-])[O-] ZINC000027880704 561889064 /nfs/dbraw/zinc/88/90/64/561889064.db2.gz GLOHBWCBAUMDKA-JGCGQSQUSA-N -2 3 594.604 5.987 1 0 KKAFHL CCc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)[O-])C(C)C)cc4)cc3)c(C)c2c1[O-] ZINC000028528769 561933273 /nfs/dbraw/zinc/93/32/73/561933273.db2.gz USIMDPVZFWUXPH-VWLOTQADSA-N -2 3 550.633 5.316 1 0 KKAFHL O=C([O-])c1ccccc1C(=O)Nc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc43)cc2)ccc1[O-] ZINC000028756692 561956390 /nfs/dbraw/zinc/95/63/90/561956390.db2.gz CYTWCLJZNYAHRM-UHFFFAOYSA-N -2 3 539.587 8.014 1 0 KKAFHL COc1ccc2c(=O)cc(-c3ccc([O-])c(-c4c(=O)cc([O-])c5c(O)cc(-c6ccc(O)cc6)oc4-5)c3)oc2c1 ZINC000070450806 560049233 /nfs/dbraw/zinc/04/92/33/560049233.db2.gz LZEKELFEQPQVCM-UHFFFAOYSA-N -2 3 536.492 5.731 1 0 biogenic,in-vitro KKAFHL CCC1C=C(c2cccc(CCc3c([O-])c(OC)c(OCCCO)c4c(=O)cc(-c5ccc([O-])cc5)oc34)c2)C=N1 ZINC000103533212 560050918 /nfs/dbraw/zinc/05/09/18/560050918.db2.gz GHVGIDCBTAFBII-UHFFFAOYSA-N -2 3 554.619 5.770 1 0 biogenic,in-vitro KKAFHL COc1cc(O)c2c(c1)O[C@@H](c1ccc(Oc3cc(-c4cc(=O)c5c([O-])cc([O-])cc5o4)ccc3[O-])cc1)CC2=O ZINC000086050540 560066036 /nfs/dbraw/zinc/06/60/36/560066036.db2.gz TZBLLOYCSKFUSP-RUZDIDTESA-N -3 3 554.507 5.790 1 0 biogenic,in-vitro KKAFHL [O-]c1c(Cl)cc2c(c1Cl)CCc1cc(Cl)c([O-])c(c1)-c1cc(cc(Cl)c1[O-])/C=C\c1ccc-2c([O-])c1Cl ZINC000085947366 560066287 /nfs/dbraw/zinc/06/62/87/560066287.db2.gz SCOUMBPIYBHEHN-IWQZZHSRSA-N -4 3 594.705 9.379 1 0 biogenic,in-vitro KKAFHL COc1ccc(-c2oc3cc(OC)cc([O-])c3c(=O)c2-c2c([O-])cc3oc(-c4ccc(O)c(OC)c4)cc(=O)c3c2[O-])cc1 ZINC000085832367 560066676 /nfs/dbraw/zinc/06/66/76/560066676.db2.gz BVDLGFVBFZSNLB-UHFFFAOYSA-N -3 3 596.544 5.749 1 0 biogenic,in-vitro KKAFHL COc1ccc(-c2oc3cc(OC)cc(=O)c-3c([O-])c2-c2c([O-])cc3oc(-c4ccc(O)c(OC)c4)cc(=O)c3c2[O-])cc1 ZINC000085832367 560066678 /nfs/dbraw/zinc/06/66/78/560066678.db2.gz BVDLGFVBFZSNLB-UHFFFAOYSA-N -3 3 596.544 5.749 1 0 biogenic,in-vitro KKAFHL CC[C@H](O)[C@H](CCCO)Oc1cc([O-])cc2oc(-c3cc(Cc4ccccc4)c([O-])c(CC(C)C)c3)c(O)c(=O)c12 ZINC000085569394 560069966 /nfs/dbraw/zinc/06/99/66/560069966.db2.gz XTYNSLBUSTUDOY-UIOOFZCWSA-N -2 3 562.659 5.657 1 0 biogenic,in-vitro KKAFHL CC(C)=CCc1c2c(c([O-])c3c(=O)c(CC=C(C)C)c(-c4ccc(O)cc4[O-])oc13)C[C@@H](C(C)(C)O)O2 ZINC000013373203 560215339 /nfs/dbraw/zinc/21/53/39/560215339.db2.gz YJANCZZITMMVGS-QHCPKHFHSA-N -2 3 506.595 5.669 1 0 biogenic,in-vitro KKAFHL [O-]c1cc(Br)cc(Br)c1Oc1cc(Br)cc(Br)c1[O-] ZINC000043544073 562649611 /nfs/dbraw/zinc/64/96/11/562649611.db2.gz FJIJWARHPUGHGQ-UHFFFAOYSA-N -2 3 517.793 5.940 1 0 KKAFHL CC1(C)CC[C@]2(C(=O)[O-])CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@H](O)[C@@H](OC(=O)c6ccc([O-])cc6)C[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1 ZINC000044352255 562655117 /nfs/dbraw/zinc/65/51/17/562655117.db2.gz QNPDXTIZTMEDPN-QGVAWUPOSA-N -2 3 592.817 7.775 1 0 KKAFHL COc1cc(C)c2c(c1)O[C@@]1(C)Cc3cc4c(c([O-])c3[C@@H]2O1)C(=O)c1c([O-])c(Cl)c([O-])c(Cl)c1C4(C)C ZINC000044386840 562655974 /nfs/dbraw/zinc/65/59/74/562655974.db2.gz ZGJMIZXNGYVIRM-IXCJQBJRSA-N -3 3 543.399 6.068 1 0 KKAFHL CC(C)=CCC[C@@]1(C)Oc2c3c(c(O)cc2O)-c2oc4cc([O-])c(CC=C(C)C)c([O-])c4c(=O)c2C[C@@H]31 ZINC000049113059 562664623 /nfs/dbraw/zinc/66/46/23/562664623.db2.gz NNOHQDGLBSBWNG-YVGXBJCXSA-N -2 3 504.579 6.328 1 0 KKAFHL COc1cc([C@H]2Oc3cc(-c4oc5cc([O-])cc([O-])c5c(=O)c4O)ccc3O[C@@H]2COC(=O)c2cccc(Cl)c2)ccc1O ZINC000049694833 562669772 /nfs/dbraw/zinc/66/97/72/562669772.db2.gz LJTPOGJBTKOYFA-PDDLMNHVSA-N -2 3 618.978 5.683 1 0 KKAFHL C[C@](N)(COP(=O)([O-])[O-])c1nc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1 ZINC000049803208 562686089 /nfs/dbraw/zinc/68/60/89/562686089.db2.gz RMDMQWBLROBEJO-SANMLTNESA-N -2 3 561.497 5.667 1 0 KKAFHL CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccc(C(=O)[O-])cc2)cc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[n-]1 ZINC000064548581 562707830 /nfs/dbraw/zinc/70/78/30/562707830.db2.gz JVDJFEBBTZQZBV-SVBPBHIXSA-N -2 3 582.657 5.238 1 0 KKAFHL O=C1C[C@H](c2ccc(O)c(-c3cc([C@@H]4CC(=O)c5ccc([O-])cc5O4)ccc3O)c2)Oc2cc([O-])ccc21 ZINC000071331415 562719288 /nfs/dbraw/zinc/71/92/88/562719288.db2.gz ZRRFOGPAHWYWFT-HNRBIFIRSA-N -2 3 510.498 5.589 1 0 KKAFHL CC(C)[C@@H]([N-]C(=O)C(F)(F)F)C(=O)N[C@@H](C(=O)[N-][C@@H](C)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(C)C ZINC000082186168 562742388 /nfs/dbraw/zinc/74/23/88/562742388.db2.gz NBEXCWSOFZSABN-PVJOKMEKSA-N -2 3 631.690 5.208 1 0 KKAFHL COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(C)cc6)cc(=O)c-5c([O-])c4[O-])ccc3O[C@@H]2CO)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000095536708 562754091 /nfs/dbraw/zinc/75/40/91/562754091.db2.gz DRQHEEXWOUGFAE-CBZWEFONSA-N -2 3 774.779 6.405 1 0 KKAFHL COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6)cc(=O)c-5c([O-])c4[O-])ccc3O[C@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000095536764 562754112 /nfs/dbraw/zinc/75/41/12/562754112.db2.gz VVMJPLHVXLEJDP-ROUMXBAISA-N -2 3 815.615 7.095 1 0 KKAFHL COc1ccc(NC(=O)COc2cc(=O)c3c([O-])c([O-])c(-c4ccc5c(c4)O[C@@H](c4ccc(OCC(=O)Nc6ccc(OC)cc6)c(OC)c4)[C@H](CO)O5)oc-3c2)cc1 ZINC000095536771 562754120 /nfs/dbraw/zinc/75/41/20/562754120.db2.gz KISBLJIONNDZHV-MVNOZWHVSA-N -2 3 806.777 5.805 1 0 KKAFHL CSc1ccc2c([O-])c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c2c1 ZINC000101179997 562809723 /nfs/dbraw/zinc/80/97/23/562809723.db2.gz XSJDHHQBUVYHBD-UHFFFAOYSA-N -2 3 517.614 5.991 1 0 KKAFHL CSc1ccc2c([O-])c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c2c1 ZINC000101179997 562809724 /nfs/dbraw/zinc/80/97/24/562809724.db2.gz XSJDHHQBUVYHBD-UHFFFAOYSA-N -2 3 517.614 5.991 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3cccc4ccccc43)c1)C1CC1)CCCCCC2 ZINC000101475124 562810912 /nfs/dbraw/zinc/81/09/12/562810912.db2.gz JOGQYYSSUJZTPB-MUUNZHRXSA-N -2 3 529.658 6.500 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3cccc4ccccc43)c1)C1CC1)CCCCCC2 ZINC000101475124 562810913 /nfs/dbraw/zinc/81/09/13/562810913.db2.gz JOGQYYSSUJZTPB-MUUNZHRXSA-N -2 3 529.658 6.500 1 0 KKAFHL CCCCCC[C@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1)C(=O)[O-] ZINC000103250176 562820219 /nfs/dbraw/zinc/82/02/19/562820219.db2.gz YNDQRNMLFMGURO-INIZCTEOSA-N -2 3 531.918 7.820 1 0 KKAFHL CC(=O)N(CCN(C(C)=O)c1ccc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(=O)[O-])c3)cc2c1)c1ccc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(=O)[O-])c3)cc2c1 ZINC000150576561 562845332 /nfs/dbraw/zinc/84/53/32/562845332.db2.gz JNZBMHICNLHWFC-UHFFFAOYSA-N -4 3 863.754 7.704 1 0 KKAFHL CCCCCCc1cc2c([O-])c([C@@H](c3ccccc3)[C@H]3C(=O)Oc4cc(O)c(CCCCCC)cc4[C@@H]3O)c(=O)oc2cc1[O-] ZINC000169317007 562855887 /nfs/dbraw/zinc/85/58/87/562855887.db2.gz FJVQTSLWKQYTDJ-MVIDNBQJSA-N -2 3 614.735 7.556 1 0 KKAFHL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5cccc([O-])c5)n(-c5ccccc5)c4=S)CC3)c(F)cc2c1=O ZINC000299867037 562894784 /nfs/dbraw/zinc/89/47/84/562894784.db2.gz XIJLJJOOJMZTBA-UHFFFAOYSA-N -2 3 612.687 5.043 1 0 KKAFHL O=C([O-])c1cc(-c2cccc(CNCc3ccc(-c4ccc(C(=O)[O-])o4)cc3)c2)n(-c2ccc(Cl)c(Cl)c2)n1 ZINC000299868052 562894991 /nfs/dbraw/zinc/89/49/91/562894991.db2.gz ZHHUECPVSHFAIA-UHFFFAOYSA-N -2 3 562.409 6.792 1 0 KKAFHL CCCc1nc(C(F)(F)C(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001494544 561676564 /nfs/dbraw/zinc/67/65/64/561676564.db2.gz RQGDXPDTZWGCQI-UHFFFAOYSA-N -2 3 506.435 5.083 1 0 investigational KKAFHL CCCc1nc(C(F)(F)C(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001494544 561676565 /nfs/dbraw/zinc/67/65/65/561676565.db2.gz RQGDXPDTZWGCQI-UHFFFAOYSA-N -2 3 506.435 5.083 1 0 investigational KKAFHL CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(CP(=O)([O-])[O-])cc1)c1ccc(C)cc1 ZINC000003777026 561682286 /nfs/dbraw/zinc/68/22/86/561682286.db2.gz JOINRQQZTBJMDC-VWNXMTODSA-N -2 3 502.548 5.277 1 0 KKAFHL O=C1OC(c2ccc([O-])c(Br)c2)(c2ccc([O-])c(Br)c2)c2ccc(Cl)c3cccc1c32 ZINC000014968902 561750477 /nfs/dbraw/zinc/75/04/77/561750477.db2.gz CCPFSKKLNOUCRR-UHFFFAOYSA-N -2 3 560.625 6.892 1 0 KKAFHL COc1ccccc1CCNC(=O)c1cc(Oc2c(Br)cc(CC(=O)[O-])cc2Br)ccc1[O-] ZINC000014969340 561750545 /nfs/dbraw/zinc/75/05/45/561750545.db2.gz LZJNSIDSVOXSRG-UHFFFAOYSA-N -2 3 579.241 5.318 1 0 KKAFHL CCCCc1ncc(C=C(Cc2cccs2)C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nnn[n-]3)c(Br)c2c1 ZINC000026163944 561768947 /nfs/dbraw/zinc/76/89/47/561768947.db2.gz SCWWFIUVYGCBTH-HKWRFOASSA-N -2 3 643.567 7.402 1 0 KKAFHL CCCCc1ncc(C=C(Cc2cccs2)C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nn[n-]n3)c(Br)c2c1 ZINC000026163944 561768949 /nfs/dbraw/zinc/76/89/49/561768949.db2.gz SCWWFIUVYGCBTH-HKWRFOASSA-N -2 3 643.567 7.402 1 0 KKAFHL COc1c2occc2c([O-])c2c(=O)cc(CN3CCC(CCC4CCN(Cc5cc(=O)c6c([O-])c7ccoc7c(OC)c6o5)CC4)CC3)oc12 ZINC000026580260 561805730 /nfs/dbraw/zinc/80/57/30/561805730.db2.gz YRFYINIUQCFFHG-UHFFFAOYSA-N -2 3 684.742 6.725 1 0 KKAFHL COc1c2occc2c(=O)c2c([O-])cc(CN3CCC(CCC4CCN(Cc5cc(=O)c6c([O-])c7ccoc7c(OC)c6o5)CC4)CC3)oc1-2 ZINC000026580260 561805732 /nfs/dbraw/zinc/80/57/32/561805732.db2.gz YRFYINIUQCFFHG-UHFFFAOYSA-N -2 3 684.742 6.725 1 0 KKAFHL CC[C@@H](c1ccc(I)c([O-])c1)[C@@H](CC)c1ccc(I)c([O-])c1 ZINC000027656699 561877654 /nfs/dbraw/zinc/87/76/54/561877654.db2.gz IFDBJFMTCFXUMA-KBPBESRZSA-N -2 3 522.164 5.994 1 0 KKAFHL COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)C)cn2)nc(C2CC2)nc1OCCC[N-]S(=O)(=O)c1cccs1 ZINC000028019057 561897988 /nfs/dbraw/zinc/89/79/88/561897988.db2.gz AEDJOIBTFWFFLB-UHFFFAOYSA-N -2 3 659.812 5.283 1 0 KKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](CCP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000028756853 561956567 /nfs/dbraw/zinc/95/65/67/561956567.db2.gz LPPZLSXKLZOBLE-ATKYPHHGSA-N -3 3 519.619 5.792 1 0 KKAFHL CC(C)=CCC/C(C)=C/CC(C/C=C(/C)CC/C=C(\C)CNc1ccccc1C(=O)[O-])(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000029124555 561997132 /nfs/dbraw/zinc/99/71/32/561997132.db2.gz FDCNIIPPKSZFPW-SPVNJZPXSA-N -5 3 583.599 6.994 1 0 KKAFHL CC[C@@H](CS[C@@H](CCc1ccccc1-c1nnn[n-]1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-] ZINC000036268452 562052514 /nfs/dbraw/zinc/05/25/14/562052514.db2.gz QVCMBMYBGUPCRP-WRONEBCDSA-N -2 3 588.133 7.165 1 0 KKAFHL CC[C@@H](CS[C@@H](CCc1ccccc1-c1nn[n-]n1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-] ZINC000036268452 562052515 /nfs/dbraw/zinc/05/25/15/562052515.db2.gz QVCMBMYBGUPCRP-WRONEBCDSA-N -2 3 588.133 7.165 1 0 KKAFHL COc1ccc(-c2cc(=O)c3cc([O-])c(-c4c([O-])c5c(=O)cc(OC)cc-5oc4-c4ccc(OC)cc4)c(OC)c3o2)cc1 ZINC000095918756 560054433 /nfs/dbraw/zinc/05/44/33/560054433.db2.gz OJNWGSSJVRDSGL-UHFFFAOYSA-N -2 3 594.572 6.346 1 0 biogenic,in-vitro KKAFHL COc1ccc(-c2cc(=O)c3cc([O-])c(-c4c(=O)c5c([O-])cc(OC)cc5oc4-c4ccc(OC)cc4)c(OC)c3o2)cc1 ZINC000095918756 560054435 /nfs/dbraw/zinc/05/44/35/560054435.db2.gz OJNWGSSJVRDSGL-UHFFFAOYSA-N -2 3 594.572 6.346 1 0 biogenic,in-vitro KKAFHL COc1cc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)ccc1Oc1ccc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc1 ZINC000085997833 560066091 /nfs/dbraw/zinc/06/60/91/560066091.db2.gz DXLYPCUOSGSZGY-UHFFFAOYSA-N -4 3 552.491 5.857 1 0 biogenic,in-vitro KKAFHL CC(C)Cc1cc(-c2oc3cc([O-])c4c(c3c(=O)c2O)O[C@@H](CCO)CC4)cc(Cc2cccc(O)c2)c1[O-] ZINC000085569383 560069909 /nfs/dbraw/zinc/06/99/09/560069909.db2.gz SKRCENKNFREHIM-JOCHJYFZSA-N -2 3 532.589 5.148 1 0 biogenic,in-vitro KKAFHL [O-]c1cc(Br)cc(Br)c1Oc1c([O-])cc(Br)c(Br)c1Br ZINC000044388409 562656349 /nfs/dbraw/zinc/65/63/49/562656349.db2.gz CMVKVDYOAXWOGA-UHFFFAOYSA-N -2 3 596.689 6.703 1 0 KKAFHL O=C1OC(c2ccc([O-])c(I)c2)(c2ccc([O-])c(I)c2)c2cccc3cccc1c32 ZINC000049780047 562681315 /nfs/dbraw/zinc/68/13/15/562681315.db2.gz MWSBUJZTUYGHOM-UHFFFAOYSA-N -2 3 620.180 5.923 1 0 KKAFHL CCCCNC(=O)c1ccc(Oc2ccc(Cc3nnn[n-]3)cc2OC)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073224141 562736628 /nfs/dbraw/zinc/73/66/28/562736628.db2.gz RUZKBEROPVMYHR-UHFFFAOYSA-N -2 3 605.504 5.229 1 0 KKAFHL CCCCNC(=O)c1ccc(Oc2ccc(Cc3nn[n-]n3)cc2OC)c([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073224141 562736629 /nfs/dbraw/zinc/73/66/29/562736629.db2.gz RUZKBEROPVMYHR-UHFFFAOYSA-N -2 3 605.504 5.229 1 0 KKAFHL CCCCCC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CCCc1ccccc1)CC(=O)N(CC(N)=O)CC(C)C)Cc1ccc(CP(=O)([O-])[O-])cc1 ZINC000095549233 562759814 /nfs/dbraw/zinc/75/98/14/562759814.db2.gz QYZRZUSLVCIWGS-UHFFFAOYSA-N -2 3 819.981 5.166 1 0 KKAFHL CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)[O-])ccc2[O-])n3Cc2ccc(OC)c(O)c2)n1 ZINC000095562193 562763628 /nfs/dbraw/zinc/76/36/28/562763628.db2.gz GWMXQQVRRSFOFF-UHFFFAOYSA-N -2 3 564.598 6.186 1 0 KKAFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@@]12[C@H]4C[C@@H](C[C@H]1C3=O)C(=O)[C@]2(C/C=C(/C)C(=O)[O-])OC4(C)C ZINC000095564062 562764164 /nfs/dbraw/zinc/76/41/64/562764164.db2.gz UYPYPAISERHQAO-MXQVURAJSA-N -2 3 630.778 7.319 1 0 KKAFHL COc1c(CC=C(C)C)c([O-])c(C(C)=O)c(O)c1Cc1c([O-])c(C(C)=O)c(O)c(CC=C(C)C)c1OC ZINC000095585951 562773812 /nfs/dbraw/zinc/77/38/12/562773812.db2.gz SQDDGCHCPZMCOU-UHFFFAOYSA-N -2 3 512.599 5.540 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3cccc4ccccc43)c1)C1CC1)CCCCCC2 ZINC000101475121 562810943 /nfs/dbraw/zinc/81/09/43/562810943.db2.gz JOGQYYSSUJZTPB-NDEPHWFRSA-N -2 3 529.658 6.500 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3cccc4ccccc43)c1)C1CC1)CCCCCC2 ZINC000101475121 562810944 /nfs/dbraw/zinc/81/09/44/562810944.db2.gz JOGQYYSSUJZTPB-NDEPHWFRSA-N -2 3 529.658 6.500 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc(Cl)c(Cl)c3)c1)C1CC1)CCCCCC2 ZINC000101489578 562811019 /nfs/dbraw/zinc/81/10/19/562811019.db2.gz NAVUENWUQYYRDV-DEOSSOPVSA-N -2 3 548.488 6.654 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc(Cl)c(Cl)c3)c1)C1CC1)CCCCCC2 ZINC000101489578 562811020 /nfs/dbraw/zinc/81/10/20/562811020.db2.gz NAVUENWUQYYRDV-DEOSSOPVSA-N -2 3 548.488 6.654 1 0 KKAFHL O=c1[n-]c(=S)[nH]c2c1[C@@H](c1ccccc1Cl)Nc1cc3c(cc1-2)N[C@H](c1ccccc1Cl)c1c(=O)[n-]c(=S)[nH]c1-3 ZINC000103130386 562814396 /nfs/dbraw/zinc/81/43/96/562814396.db2.gz UBTFKYLPQIAPDQ-FGZHOGPDSA-N -2 3 605.532 6.849 1 0 KKAFHL O=C([O-])[C@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccc(Cl)cc3)cs2)n1)c1cccc2ccccc21 ZINC000103240149 562819414 /nfs/dbraw/zinc/81/94/14/562819414.db2.gz UCPBLSHCPJHPDF-JOCHJYFZSA-N -2 3 539.469 7.722 1 0 KKAFHL CCCCCC[C@@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1)C(=O)[O-] ZINC000103250179 562820199 /nfs/dbraw/zinc/82/01/99/562820199.db2.gz YNDQRNMLFMGURO-MRXNPFEDSA-N -2 3 531.918 7.820 1 0 KKAFHL COc1ccc(-c2coc3cc(OCCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)[O-])cn6-c5ccc(F)cc5)CC4)cc([O-])c3c2=O)cc1 ZINC000169337482 562860095 /nfs/dbraw/zinc/86/00/95/562860095.db2.gz OFCFREKJJCUEPO-UHFFFAOYSA-N -2 3 695.675 5.656 1 0 KKAFHL COc1ccc(-c2c(C(=O)NCc3ccc(Cl)cc3Cl)noc2-c2cc(Cl)c([O-])cc2[O-])cc1 ZINC000299833298 562886144 /nfs/dbraw/zinc/88/61/44/562886144.db2.gz KMPBQUHHODGPHP-UHFFFAOYSA-N -2 3 519.768 6.319 1 0 KKAFHL COc1ccc(-n2c(-c3ccc([O-])cc3)nn(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)c2=S)cc1 ZINC000299855046 562891564 /nfs/dbraw/zinc/89/15/64/562891564.db2.gz AWRCPIJLDWVUIS-UHFFFAOYSA-N -2 3 642.713 5.051 1 0 KKAFHL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5ccccc5[O-])n(Cc5ccc(Cl)cc5)c4=S)CC3)c(F)cc2c1=O ZINC000299859019 562892566 /nfs/dbraw/zinc/89/25/66/562892566.db2.gz HEMGSBSTRYQADJ-UHFFFAOYSA-N -2 3 661.159 5.755 1 0 KKAFHL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5ccccc5[O-])n(Cc5ccc(F)cc5)c4=S)CC3)c(F)cc2c1=O ZINC000299866202 562894598 /nfs/dbraw/zinc/89/45/98/562894598.db2.gz VHOHXPLBXBARSJ-UHFFFAOYSA-N -2 3 644.704 5.241 1 0 KKAFHL COc1ccc(-c2oc3cc([O-])cc([O-])c3c(=O)c2-c2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(OC)cc2)cc1 ZINC000473128643 562899979 /nfs/dbraw/zinc/89/99/79/562899979.db2.gz DMOBTVZLAWXNMN-UHFFFAOYSA-N -4 3 566.518 5.740 1 0 KKAFHL O=C([O-])c1ccc2[nH]c(=NCCCCOc3cc([O-])c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1 ZINC000473154543 562902214 /nfs/dbraw/zinc/90/22/14/562902214.db2.gz IHYPYGQLWRZCEJ-UHFFFAOYSA-N -2 3 502.548 5.167 1 0 KKAFHL CC(C)[C@H](N(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1)P(=O)([O-])[O-] ZINC000653716022 562908508 /nfs/dbraw/zinc/90/85/08/562908508.db2.gz UHXPHVQOXYZQPP-RUZDIDTESA-N -2 3 521.547 5.053 1 0 KKAFHL O=c1[n-]c2c(c3cc(-c4cccc([N-]S(=O)(=O)c5ccc(F)cc5)c4)ccc3oc2=O)n1-c1ccccc1 ZINC000653741184 562910217 /nfs/dbraw/zinc/91/02/17/562910217.db2.gz LWSCTDRCTFTDOV-UHFFFAOYSA-N -2 3 527.533 5.444 1 0 KKAFHL CCCCCOc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653785007 562912316 /nfs/dbraw/zinc/91/23/16/562912316.db2.gz SFSWFZDKBOSBEU-VAVYLYDRSA-N -2 3 550.560 5.028 1 0 KKAFHL COc1ccc2cc1-c1cc(cc(Cl)c1[O-])/C=C\c1c(Cl)cc(c([O-])c1Cl)-c1cc(Cl)c([O-])c(Cl)c1CC2 ZINC000085947369 565171027 /nfs/dbraw/zinc/17/10/27/565171027.db2.gz ASWYDFIYBFEIEB-UTCJRWHESA-N -3 3 608.732 9.682 1 0 biogenic,in-vitro KKAFHL Cc1c2c(cc3c1[C@H]1C=C(C)C[C@@]4(C)c5c(oc6cc(CO)cc([O-])c65)C(=O)[C@@](O)(O3)[C@H]14)oc1cc(CO)cc([O-])c12 ZINC000100772799 571816420 /nfs/dbraw/zinc/81/64/20/571816420.db2.gz XVQCWVVYGNETPD-DATWRAFGSA-N -2 3 568.578 5.321 1 0 endogenous,in-man KKAFHL CO[C@@H]1[C@H]2C[C@@H]3C(C)(C)O[C@](C/C=C(/C)C(=O)[O-])(C2=O)[C@@]32Oc3c(CC=C(C)C)c4c(c([O-])c3C(=O)[C@@H]12)C=CC(C)(C)O4 ZINC000095913748 291963630 /nfs/dbraw/zinc/96/36/30/291963630.db2.gz YWPUDSYPVZVGNW-XHPNYCGVSA-N -2 3 592.685 5.218 1 0 biogenic,in-vitro KKAFHL COc1ccc([C@H]2Oc3cc([O-])cc(O)c3C(=O)[C@@H]2[C@@H]2C(=O)c3c(O)cc([O-])cc3O[C@@H]2c2ccc(OC)cc2)cc1 ZINC000017434107 291980386 /nfs/dbraw/zinc/98/03/86/291980386.db2.gz BTCICADMSGBCKA-SEISLXRGSA-N -2 3 570.550 5.092 3 0 biogenic,in-vitro KKAFHL COc1c(CC=C(C)C)c(O)c([C@@H](CC(C)C)c2c3c(c(O)c(C(C)=O)c2[O-])C[C@@H](C(C)(C)O)O3)c([O-])c1C(C)=O ZINC000001660719 561679138 /nfs/dbraw/zinc/67/91/38/561679138.db2.gz OUNVYFMBWBYCMV-CTNGQTDRSA-N -2 3 570.679 5.684 1 0 KKAFHL CCCCc1nnc(SCc2ccccc2C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000002004085 561680402 /nfs/dbraw/zinc/68/04/02/561680402.db2.gz DPEDHVVGXYCGHY-UHFFFAOYSA-N -2 3 525.638 5.507 1 0 KKAFHL CCCCc1nnc(SCc2ccccc2C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000002004085 561680404 /nfs/dbraw/zinc/68/04/04/561680404.db2.gz DPEDHVVGXYCGHY-UHFFFAOYSA-N -2 3 525.638 5.507 1 0 KKAFHL CN(Cc1ccccc1)C(=O)c1cc2ccccc2cc1C(=O)[C@@H](c1cccc2ccccc21)P(=O)([O-])[O-] ZINC000013529507 561717563 /nfs/dbraw/zinc/71/75/63/561717563.db2.gz UXPYXAYLYNEFFP-SSEXGKCCSA-N -2 3 523.525 6.367 1 0 KKAFHL CN(Cc1ccccc1)C(=O)c1cc2ccccc2cc1C(=O)[C@H](c1cccc2ccccc21)P(=O)([O-])[O-] ZINC000013529510 561717571 /nfs/dbraw/zinc/71/75/71/561717571.db2.gz UXPYXAYLYNEFFP-PMERELPUSA-N -2 3 523.525 6.367 1 0 KKAFHL CC(C)c1ccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761650 561727903 /nfs/dbraw/zinc/72/79/03/561727903.db2.gz TUHVTOYYHANQMW-MHZLTWQESA-N -2 3 521.679 6.471 1 0 KKAFHL O=C([O-])c1cccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c(=O)oc4c(c3[O-])CCCCCC4)C3CC3)c2)c1 ZINC000013761640 561727978 /nfs/dbraw/zinc/72/79/78/561727978.db2.gz AOYXHSKLMZDHPN-DEOSSOPVSA-N -3 3 523.607 5.045 1 0 KKAFHL CC(C)(C)c1ccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761652 561728014 /nfs/dbraw/zinc/72/80/14/561728014.db2.gz OOAVNTQEOJWXBW-MHZLTWQESA-N -2 3 535.706 6.645 1 0 KKAFHL CCCC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761709 561728147 /nfs/dbraw/zinc/72/81/47/561728147.db2.gz WINNFDUWGPPOBZ-QHCPKHFHSA-N -2 3 513.631 6.266 1 0 KKAFHL CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc([N-]S(=O)(=O)c3ccccc3)c2)C2CC2)c(=O)o1 ZINC000013756576 561727295 /nfs/dbraw/zinc/72/72/95/561727295.db2.gz KPHRDRFCGGZQJY-PZGXJGMVSA-N -2 3 529.658 6.424 1 0 KKAFHL CCCc1nc(-n2c(C)ccc2C)c(C=CC(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832378 561733517 /nfs/dbraw/zinc/73/35/17/561733517.db2.gz OANDTVCLOKGPIJ-WUKNDPDISA-N -2 3 507.598 5.236 1 0 KKAFHL CCCc1nc(-n2c(C)ccc2C)c(C=CC(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832378 561733519 /nfs/dbraw/zinc/73/35/19/561733519.db2.gz OANDTVCLOKGPIJ-WUKNDPDISA-N -2 3 507.598 5.236 1 0 KKAFHL CCCCc1nn(-c2cccc(Cl)c2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013833910 561733950 /nfs/dbraw/zinc/73/39/50/561733950.db2.gz SWZKCXZALWKGGQ-UHFFFAOYSA-N -2 3 513.001 6.004 1 0 KKAFHL CCCCc1nn(-c2cccc(Cl)c2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013833910 561733952 /nfs/dbraw/zinc/73/39/52/561733952.db2.gz SWZKCXZALWKGGQ-UHFFFAOYSA-N -2 3 513.001 6.004 1 0 KKAFHL O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NC2CCN(Cc3ccccc3)CC2)ccc2c1CCCC2 ZINC000014964500 561749319 /nfs/dbraw/zinc/74/93/19/561749319.db2.gz AFHQKAWVFLMXIB-UHFFFAOYSA-N -2 3 519.667 5.141 1 0 KKAFHL O=C([O-])Cc1cc(Br)c(Oc2ccc([O-])c(C(=O)NCc3ccccc3)c2)c(Br)c1 ZINC000014969314 561750518 /nfs/dbraw/zinc/75/05/18/561750518.db2.gz BDZRTRUPSHKGPB-UHFFFAOYSA-N -2 3 535.188 5.267 1 0 KKAFHL COc1ccc(CCNC(=O)c2cc(Oc3c(Br)cc(CC(=O)[O-])cc3Br)ccc2[O-])cc1 ZINC000014969331 561750598 /nfs/dbraw/zinc/75/05/98/561750598.db2.gz DIKMHXCTJKLLMY-UHFFFAOYSA-N -2 3 579.241 5.318 1 0 KKAFHL CC[C@H](c1ccc([O-])c(Br)c1)[C@H](CC)c1cc(Br)c([O-])c(Br)c1 ZINC000025966360 561763111 /nfs/dbraw/zinc/76/31/11/561763111.db2.gz CYHLJVJTZORJDH-CHWSQXEVSA-N -2 3 507.060 7.073 1 0 KKAFHL CC[C@@H](c1ccc([O-])c(Br)c1)[C@@H](CC)c1cc(Br)c([O-])c(Br)c1 ZINC000025966353 561763165 /nfs/dbraw/zinc/76/31/65/561763165.db2.gz CYHLJVJTZORJDH-STQMWFEESA-N -2 3 507.060 7.073 1 0 KKAFHL O=P([O-])([O-])C(F)(F)c1ccc([C@H](c2ccc(-c3ccccc3-c3nnn[n-]3)cc2)[C@@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025989057 561764439 /nfs/dbraw/zinc/76/44/39/561764439.db2.gz YJMPYOYPEFGAPW-AJQTZOPKSA-N -3 3 649.598 6.927 1 0 KKAFHL O=P([O-])([O-])C(F)(F)c1ccc([C@H](c2ccc(-c3ccccc3-c3nn[n-]n3)cc2)[C@@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025989057 561764441 /nfs/dbraw/zinc/76/44/41/561764441.db2.gz YJMPYOYPEFGAPW-AJQTZOPKSA-N -3 3 649.598 6.927 1 0 KKAFHL O=P([O-])([O-])C(F)(F)c1ccc([C@@H](c2ccc(-c3ccccc3-c3nnn[n-]3)cc2)[C@@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025989065 561764470 /nfs/dbraw/zinc/76/44/70/561764470.db2.gz YJMPYOYPEFGAPW-ROJLCIKYSA-N -3 3 649.598 6.927 1 0 KKAFHL O=P([O-])([O-])C(F)(F)c1ccc([C@@H](c2ccc(-c3ccccc3-c3nn[n-]n3)cc2)[C@@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025989065 561764472 /nfs/dbraw/zinc/76/44/72/561764472.db2.gz YJMPYOYPEFGAPW-ROJLCIKYSA-N -3 3 649.598 6.927 1 0 KKAFHL O=C(c1ccccc1)c1ccc(OCc2ccc(C=C3SC(=S)[N-]C3=O)cc2)c(Cc2ccccc2)c1[O-] ZINC000026280738 561778993 /nfs/dbraw/zinc/77/89/93/561778993.db2.gz QNSCNJZOPRCROG-IMRQLAEWSA-N -2 3 537.662 7.122 1 0 KKAFHL CCCc1nc(CN2CCC(c3ccccc3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026375500 561781803 /nfs/dbraw/zinc/78/18/03/561781803.db2.gz QCRFNJRSBJCWOV-UHFFFAOYSA-N -2 3 561.690 5.809 1 0 KKAFHL CCCc1nc(CN2CCC(c3ccccc3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026375500 561781804 /nfs/dbraw/zinc/78/18/04/561781804.db2.gz QCRFNJRSBJCWOV-UHFFFAOYSA-N -2 3 561.690 5.809 1 0 KKAFHL CN(CC(=O)NC1CCN(C(=O)c2ccc3ccccc3c2)CC1)C(=O)c1cc2ccccc2cc1C(=O)[C@@H](c1cccc2ccccc21)P(=O)([O-])[O-] ZINC000027870704 561888246 /nfs/dbraw/zinc/88/82/46/561888246.db2.gz AHCKCCPZYZNBRQ-RRHRGVEJSA-N -2 3 727.754 6.741 1 0 KKAFHL O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2[O-])c1Sc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1 ZINC000028392234 561922538 /nfs/dbraw/zinc/92/25/38/561922538.db2.gz ZLOUKLTWZKWPEE-UHFFFAOYSA-N -2 3 594.942 6.986 1 0 KKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])P(=O)([O-])[O-] ZINC000028756660 561956415 /nfs/dbraw/zinc/95/64/15/561956415.db2.gz HHELCLHDYXLYEA-HCDPUGKXSA-N -3 3 505.592 5.544 1 0 KKAFHL CCCc1cc(Oc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCCCOc1ccc([C@H]2SC(=O)[N-]C2=O)cc1 ZINC000029474773 562026286 /nfs/dbraw/zinc/02/62/86/562026286.db2.gz DRUNXIOYVDSGII-JGCGQSQUSA-N -2 3 646.787 7.413 1 0 KKAFHL O=C1OC(c2ccc([O-])c(I)c2)(c2ccc([O-])c(I)c2)c2c1ccc1ccccc21 ZINC000034801981 562041615 /nfs/dbraw/zinc/04/16/15/562041615.db2.gz AQPFSNJHTLOSID-UHFFFAOYSA-N -2 3 620.180 5.923 1 0 KKAFHL CCC1C=C(c2cccc(CCc3c([O-])c(OC)c(OCCCO)c4c(=O)cc(-c5ccc([O-])cc5)oc34)c2)C(CO)=N1 ZINC000103533154 560050912 /nfs/dbraw/zinc/05/09/12/560050912.db2.gz FYTOLRBDONXOQP-UHFFFAOYSA-N -2 3 584.645 5.262 1 0 biogenic,in-vitro KKAFHL COc1cc([O-])cc(OC)c1C(=O)[C@H]1[C@H](C(=O)c2c(OC)cc([O-])cc2OC)[C@@H](c2ccccc2)[C@@H]1c1ccccc1 ZINC000095910521 560058684 /nfs/dbraw/zinc/05/86/84/560058684.db2.gz PWDJQTWWENBTNV-DSOCELCXSA-N -2 3 568.622 6.011 1 0 biogenic,in-vitro KKAFHL [O-]c1c(Cl)cc2c(c1Cl)CCc1cc(Cl)c([O-])c(c1)-c1cc(ccc1O)/C=C\c1ccc-2c([O-])c1Cl ZINC000085947361 560066225 /nfs/dbraw/zinc/06/62/25/560066225.db2.gz HNFAAWGDJVCYLO-RJRFIUFISA-N -3 3 560.260 8.726 1 0 biogenic,in-vitro KKAFHL Cc1cc(C)c([N-]S(=O)(=O)c2cc3ccc(O)cc3c(S(=O)(=O)[N-]c3c(C)cc(C)cc3C)c2)c(C)c1 ZINC000043152912 562646444 /nfs/dbraw/zinc/64/64/44/562646444.db2.gz KTJZLVJCEOSQTP-UHFFFAOYSA-N -2 3 538.691 5.998 1 0 KKAFHL Cn1c2cc([S@](=O)CCCn3cccc3)c([O-])cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)[N-]C1=O ZINC000044430300 562657454 /nfs/dbraw/zinc/65/74/54/562657454.db2.gz FMCCVTFUOPGACL-QNGWXLTQSA-N -2 3 532.021 5.241 1 0 KKAFHL CCCCc1cc(I)c([O-])c(-c2cc(CCCC)cc(I)c2[O-])c1 ZINC000073295815 562737710 /nfs/dbraw/zinc/73/77/10/562737710.db2.gz CJJVPYJMNASWCO-UHFFFAOYSA-N -2 3 550.218 6.659 1 0 KKAFHL O=C1C[C@@H](c2ccc(O)c(-c3cc([C@@H]4CC(=O)c5ccc([O-])cc5O4)ccc3O)c2)Oc2cc([O-])ccc21 ZINC000071331413 562719279 /nfs/dbraw/zinc/71/92/79/562719279.db2.gz ZRRFOGPAHWYWFT-NSOVKSMOSA-N -2 3 510.498 5.589 1 0 KKAFHL [O-]c1ccc(Cl)cc1Cc1cc(Cl)cc(Cc2cc(Cl)cc(Cc3cc(Cl)cc(Cc4cc(Cl)ccc4[O-])c3O)c2O)c1[O-] ZINC000072123644 562724796 /nfs/dbraw/zinc/72/47/96/562724796.db2.gz LUSREKPZABBUNH-UHFFFAOYSA-N -3 3 690.834 9.845 1 0 KKAFHL O=C([O-])CCSc1nc2c([n-]1)c(Br)c(Br)c(Br)c2Br ZINC000073197302 562735329 /nfs/dbraw/zinc/73/53/29/562735329.db2.gz ZVWIIJLMUDGTPU-UHFFFAOYSA-N -2 3 537.853 5.180 1 0 KKAFHL Cc1ccc(S(=O)(=O)[N-]c2ccc(CCNC(=O)c3ccc([O-])c4nc(-c5ccc(F)cc5)[nH]c43)cc2)cc1 ZINC000073280101 562737421 /nfs/dbraw/zinc/73/74/21/562737421.db2.gz KTMJNXVUTAIOBB-UHFFFAOYSA-N -2 3 544.608 5.156 1 0 KKAFHL [O-]c1cc2c(cc1Br)-c1c([O-])c(Br)ccc1CCc1ccc(cc1)Oc1cc(ccc1O)CC2 ZINC000073295067 562737642 /nfs/dbraw/zinc/73/76/42/562737642.db2.gz LHGLJKZCTATRNZ-UHFFFAOYSA-N -2 3 582.288 7.672 1 0 KKAFHL [O-]c1ccc2cc1Oc1ccc(cc1)CCc1ccc(Br)c([O-])c1-c1ccc(cc1O)CC2 ZINC000073295571 562737645 /nfs/dbraw/zinc/73/76/45/562737645.db2.gz JXWFNXYKDVGZSN-UHFFFAOYSA-N -2 3 503.392 6.909 1 0 KKAFHL O=C(Nc1ccc2ccc(S(=O)(=O)[N-]c3cccc(S(=O)(=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)[N-]c3cccc(S(=O)(=O)[O-])c3)cc2c1 ZINC000095540160 562755556 /nfs/dbraw/zinc/75/55/56/562755556.db2.gz JTFOKBNTNNIJMN-UHFFFAOYSA-N -4 3 782.856 5.732 1 0 KKAFHL COc1c(Cl)c(C)c(Cl)c([O-])c1C(=O)c1c(Br)c([O-])cc([O-])c1Br ZINC000096917835 562801357 /nfs/dbraw/zinc/80/13/57/562801357.db2.gz HWDJIVIYIGHBCQ-UHFFFAOYSA-N -3 3 500.954 5.183 1 0 KKAFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@@H](O)[C@H]2C3=O ZINC000095558139 562762374 /nfs/dbraw/zinc/76/23/74/562762374.db2.gz LJUARHDVFLLQMF-GYZZAEKCSA-N -2 3 646.777 6.290 1 0 KKAFHL O=C([O-])CC1CCC(c2ccc(-c3nc4cc([N-]C(=O)c5nc(-c6ccccc6C(F)(F)F)oc5C(F)(F)F)ccc4[nH]3)cc2)CC1 ZINC000096273601 562794619 /nfs/dbraw/zinc/79/46/19/562794619.db2.gz VISLLGQHEHMGGM-UHFFFAOYSA-N -2 3 656.583 8.923 1 0 KKAFHL CC(C)(C(=O)[O-])c1cc(-c2cc3c(N)[nH]ccc-3n2)c([O-])c(-c2cccc(CNC(=O)Nc3ccc(C(=O)[O-])cc3)c2)c1 ZINC000101062870 562808977 /nfs/dbraw/zinc/80/89/77/562808977.db2.gz MMBFJKGDPOYJNA-UHFFFAOYSA-N -2 3 579.613 5.518 1 0 KKAFHL CC(C)(C(=O)[O-])c1cc(-c2cc3c(N)[nH]ccc-3n2)c(O)c(-c2cccc(CNC(=O)Nc3ccc(C(=O)[O-])cc3)c2)c1 ZINC000101062870 562808978 /nfs/dbraw/zinc/80/89/78/562808978.db2.gz MMBFJKGDPOYJNA-UHFFFAOYSA-N -2 3 579.613 5.518 1 0 KKAFHL O=c1[n-]c(=S)[nH]c2c1[C@H](c1ccccc1Cl)Nc1cc3c(cc1-2)N[C@@H](c1ccccc1Cl)c1c(=O)[n-]c(=S)[nH]c1-3 ZINC000103130384 562814400 /nfs/dbraw/zinc/81/44/00/562814400.db2.gz UBTFKYLPQIAPDQ-VXKWHMMOSA-N -2 3 605.532 6.849 1 0 KKAFHL O=C(c1ccc(Oc2ccccc2)cc1)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(CP(=O)([O-])[O-])cc1 ZINC000103300745 562824957 /nfs/dbraw/zinc/82/49/57/562824957.db2.gz CIRONZYDBTVXBI-UHFFFAOYSA-N -2 3 555.611 8.051 1 0 KKAFHL O=C(CCCCCCCCC(=O)n1c(=O)cc([O-])n(-c2cccc(Cl)c2)c1=S)n1c(=O)cc([O-])n(-c2cccc(Cl)c2)c1=S ZINC000150632396 562848982 /nfs/dbraw/zinc/84/89/82/562848982.db2.gz PWTPRJRATZZYNB-UHFFFAOYSA-N -2 3 675.616 5.568 1 0 KKAFHL CC(C)[C@H]([N-]C(=O)C(F)(F)F)C(=O)N[C@H](C(=O)[N-][C@@H](C)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(C)C ZINC000195452626 562871886 /nfs/dbraw/zinc/87/18/86/562871886.db2.gz NBEXCWSOFZSABN-QXRSLXQMSA-N -2 3 631.690 5.208 1 0 KKAFHL CCCN(CC)C(=O)COc1cc2c([O-])c3c([O-])c(C)c4c(c13)C(=O)[C@](C)(O4)O/C=C\[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\C=C(\C)C(=O)N2 ZINC000299827185 562884059 /nfs/dbraw/zinc/88/40/59/562884059.db2.gz YIIVNLGOCABZSY-RVBCQAIASA-N -2 3 824.965 5.686 1 0 KKAFHL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5ccccc5[O-])n(Cc5ccccc5)c4=S)CC3)c(F)cc2c1=O ZINC000299868296 562895072 /nfs/dbraw/zinc/89/50/72/562895072.db2.gz ZRHSTKDIBKKXHW-UHFFFAOYSA-N -2 3 626.714 5.102 1 0 KKAFHL CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2cc(C(F)(F)F)c([O-])cc2[O-])cc1 ZINC000653664722 562905963 /nfs/dbraw/zinc/90/59/63/562905963.db2.gz ZJFQQXZHHGCSQD-UHFFFAOYSA-N -2 3 586.570 6.179 1 0 KKAFHL CCCCCCOc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653706049 562907806 /nfs/dbraw/zinc/90/78/06/562907806.db2.gz WXSGYQCPUMNSNE-VIZCGCQYSA-N -2 3 564.587 5.418 1 0 KKAFHL COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccsc3)C(=O)c3cc(Cl)c([O-])cc3[O-])cc2)cc1 ZINC000653768401 562911745 /nfs/dbraw/zinc/91/17/45/562911745.db2.gz DJJXLVHDVQWCDQ-UHFFFAOYSA-N -2 3 537.037 5.941 1 0 KKAFHL Cc1c2c(cc3c1[C@H]1C=C(C)C[C@@]4(C)c5c(oc6cc(CO)cc([O-])c65)C(=O)[C@@](O)(O3)[C@@H]14)oc1cc(CO)cc([O-])c12 ZINC000100772802 571816526 /nfs/dbraw/zinc/81/65/26/571816526.db2.gz XVQCWVVYGNETPD-UFVVPPOHSA-N -2 3 568.578 5.321 1 0 endogenous,in-man KKAFHL COc1c([O-])c(C[C@@H]2C=Cc3cc4[nH]ccc4c4cccc2c34)c2oc(-c3ccc([O-])cc3)cc(=O)c2c1OCCCO ZINC000103533170 291964027 /nfs/dbraw/zinc/96/40/27/291964027.db2.gz PGGRALNEEXVZDL-FQEVSTJZSA-N -2 3 574.609 6.414 1 0 biogenic,in-vitro KKAFHL O=c1cc(-c2ccc(Oc3cccc(-c4cc(=O)c5c([O-])cc([O-])cc5o4)c3[O-])cc2)oc2cc([O-])cc([O-])c12 ZINC000070455591 291994288 /nfs/dbraw/zinc/99/42/88/291994288.db2.gz CRDWRCBCAMVFCJ-UHFFFAOYSA-N -5 3 538.464 5.554 1 0 biogenic,in-vitro KKAFHL O=C([O-])c1ccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c(=O)oc4c(c3[O-])CCCCCC4)C3CC3)c2)cc1 ZINC000013761660 561727884 /nfs/dbraw/zinc/72/78/84/561727884.db2.gz AQDZSPFFMWBAMX-DEOSSOPVSA-N -3 3 523.607 5.045 1 0 KKAFHL CCc1ccc(S(=O)(=O)[N-]c2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761645 561727917 /nfs/dbraw/zinc/72/79/17/561727917.db2.gz NOYADQYONLFGMN-AREMUKBSSA-N -2 3 507.652 5.910 1 0 KKAFHL CCC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761693 561727972 /nfs/dbraw/zinc/72/79/72/561727972.db2.gz QMJIUGVUFJPDBZ-QFIPXVFZSA-N -2 3 516.059 6.391 1 0 KKAFHL CCCCc1nc2ccc(OCC)c(C(=O)[O-])c2nc1Oc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832529 561733557 /nfs/dbraw/zinc/73/35/57/561733557.db2.gz KFZLRWSDSFLUMN-UHFFFAOYSA-N -2 3 510.554 5.709 1 0 KKAFHL CCCCc1nc2ccc(OCC)c(C(=O)[O-])c2nc1Oc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832529 561733559 /nfs/dbraw/zinc/73/35/59/561733559.db2.gz KFZLRWSDSFLUMN-UHFFFAOYSA-N -2 3 510.554 5.709 1 0 KKAFHL CCCc1ccc(C)n1-c1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c1C(=O)[O-] ZINC000013832365 561733580 /nfs/dbraw/zinc/73/35/80/561733580.db2.gz NECIUZYXFSKCQQ-UHFFFAOYSA-N -2 3 509.614 5.481 1 0 KKAFHL CCCc1ccc(C)n1-c1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c1C(=O)[O-] ZINC000013832365 561733581 /nfs/dbraw/zinc/73/35/81/561733581.db2.gz NECIUZYXFSKCQQ-UHFFFAOYSA-N -2 3 509.614 5.481 1 0 KKAFHL CCCCc1nn(-c2ccc(Cl)cc2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013833911 561733961 /nfs/dbraw/zinc/73/39/61/561733961.db2.gz HULDEVHMBDGXDX-UHFFFAOYSA-N -2 3 513.001 6.004 1 0 KKAFHL CCCCc1nn(-c2ccc(Cl)cc2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013833911 561733962 /nfs/dbraw/zinc/73/39/62/561733962.db2.gz HULDEVHMBDGXDX-UHFFFAOYSA-N -2 3 513.001 6.004 1 0 KKAFHL CCCCc1nn(-c2ccccc2-c2ccccc2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026656773 561809532 /nfs/dbraw/zinc/80/95/32/561809532.db2.gz GFSGCZQJHQAQAG-UHFFFAOYSA-N -2 3 554.654 7.018 1 0 KKAFHL CCCCc1nn(-c2ccccc2-c2ccccc2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026656773 561809534 /nfs/dbraw/zinc/80/95/34/561809534.db2.gz GFSGCZQJHQAQAG-UHFFFAOYSA-N -2 3 554.654 7.018 1 0 KKAFHL CCCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026652035 561808585 /nfs/dbraw/zinc/80/85/85/561808585.db2.gz RJLFDNUPQRZLGJ-UHFFFAOYSA-N -2 3 581.891 7.311 1 0 KKAFHL CCCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026652035 561808586 /nfs/dbraw/zinc/80/85/86/561808586.db2.gz RJLFDNUPQRZLGJ-UHFFFAOYSA-N -2 3 581.891 7.311 1 0 KKAFHL O=C(NCCCC(CO)(CCCNC(=O)c1ccc2cccnc2c1[O-])CCCNC(=O)c1ccc2cccnc2c1[O-])c1ccc2cccnc2c1[O-] ZINC000026820171 561820950 /nfs/dbraw/zinc/82/09/50/561820950.db2.gz OIYTWMOLINQFIW-UHFFFAOYSA-N -3 3 730.822 5.357 1 0 KKAFHL O=C([O-])c1c(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(CC2CC2)nn1-c1c(Cl)cccc1Cl ZINC000027191145 561843540 /nfs/dbraw/zinc/84/35/40/561843540.db2.gz ZPAHNDWKHWIOTO-UHFFFAOYSA-N -2 3 545.430 6.268 1 0 KKAFHL O=C([O-])c1c(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(CC2CC2)nn1-c1c(Cl)cccc1Cl ZINC000027191145 561843542 /nfs/dbraw/zinc/84/35/42/561843542.db2.gz ZPAHNDWKHWIOTO-UHFFFAOYSA-N -2 3 545.430 6.268 1 0 KKAFHL CCCCc1nc(C)n(Cc2sccc2C(=O)[O-])c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000027551133 561868001 /nfs/dbraw/zinc/86/80/01/561868001.db2.gz YLEBPLPGLHMFBO-UHFFFAOYSA-N -2 3 540.649 5.140 1 0 KKAFHL CCCCc1nc(C)n(Cc2sccc2C(=O)[O-])c(=O)c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000027551133 561868003 /nfs/dbraw/zinc/86/80/03/561868003.db2.gz YLEBPLPGLHMFBO-UHFFFAOYSA-N -2 3 540.649 5.140 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nnn[n-]3)c(C(F)(F)F)c2c1 ZINC000027657956 561878247 /nfs/dbraw/zinc/87/82/47/561878247.db2.gz AIDXCJCBDCITNW-UHFFFAOYSA-N -2 3 544.921 6.238 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nn[n-]n3)c(C(F)(F)F)c2c1 ZINC000027657956 561878249 /nfs/dbraw/zinc/87/82/49/561878249.db2.gz AIDXCJCBDCITNW-UHFFFAOYSA-N -2 3 544.921 6.238 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nnn[n-]3)c(OC)c2c1 ZINC000027658033 561878403 /nfs/dbraw/zinc/87/84/03/561878403.db2.gz AEOGCERNDXZVQC-UHFFFAOYSA-N -2 3 506.950 5.228 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nn[n-]n3)c(OC)c2c1 ZINC000027658033 561878404 /nfs/dbraw/zinc/87/84/04/561878404.db2.gz AEOGCERNDXZVQC-UHFFFAOYSA-N -2 3 506.950 5.228 1 0 KKAFHL CCCCc1nc(Cl)c(CC(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nnn[n-]3)c(Br)c2c1 ZINC000027707605 561879139 /nfs/dbraw/zinc/87/91/39/561879139.db2.gz REKXYZHGUWUJOK-UHFFFAOYSA-N -2 3 569.847 5.910 1 0 KKAFHL CCCCc1nc(Cl)c(CC(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nn[n-]n3)c(Br)c2c1 ZINC000027707605 561879140 /nfs/dbraw/zinc/87/91/40/561879140.db2.gz REKXYZHGUWUJOK-UHFFFAOYSA-N -2 3 569.847 5.910 1 0 KKAFHL COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)P(=O)([O-])[O-] ZINC000028757162 561956698 /nfs/dbraw/zinc/95/66/98/561956698.db2.gz IXMCQKQMOVPLAE-BADSBEHOSA-N -2 3 505.592 5.243 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1cccc2c1c(Br)c(Br)n2-c1ccccc1-c1nnn[n-]1 ZINC000029315864 562012465 /nfs/dbraw/zinc/01/24/65/562012465.db2.gz MAJWOAPNWOWIQC-UHFFFAOYSA-N -2 3 633.732 6.275 1 0 KKAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1cccc2c1c(Br)c(Br)n2-c1ccccc1-c1nn[n-]n1 ZINC000029315864 562012467 /nfs/dbraw/zinc/01/24/67/562012467.db2.gz MAJWOAPNWOWIQC-UHFFFAOYSA-N -2 3 633.732 6.275 1 0 KKAFHL CCc1cc2c([nH]1)CCc1c(CCc3c(=O)c(OC)c([O-])c4c(O)cc(-c5ccc([O-])cc5)oc3-4)cccc1-2 ZINC000103533326 560050890 /nfs/dbraw/zinc/05/08/90/560050890.db2.gz CXJAWQUIUNHJHV-UHFFFAOYSA-N -2 3 522.577 5.813 1 0 biogenic,in-vitro KKAFHL COc1ccc(-c2cc([O-])c3c(=O)c4oc(C(=O)c5c([O-])cc([O-])cc5OC)c(-c5ccc(OC)c(O)c5)c4cc-3o2)cc1 ZINC000085611814 560069672 /nfs/dbraw/zinc/06/96/72/560069672.db2.gz WAILTZHTPABBBY-UHFFFAOYSA-N -3 3 596.544 5.952 1 0 biogenic,in-vitro KKAFHL COc1ccc(-c2cc(=O)c3c([O-])c4oc(C(=O)c5c([O-])cc([O-])cc5OC)c(-c5ccc(OC)c(O)c5)c4cc3o2)cc1 ZINC000085611814 560069674 /nfs/dbraw/zinc/06/96/74/560069674.db2.gz WAILTZHTPABBBY-UHFFFAOYSA-N -3 3 596.544 5.952 1 0 biogenic,in-vitro KKAFHL CC(C)=CCc1c2c(c([O-])c3c(=O)c(CC=C(C)C)c(-c4ccc(O)cc4[O-])oc13)C[C@H](C(C)(C)O)O2 ZINC000013373204 560215285 /nfs/dbraw/zinc/21/52/85/560215285.db2.gz YJANCZZITMMVGS-HSZRJFAPSA-N -2 3 506.595 5.669 1 0 biogenic,in-vitro KKAFHL CC1(C)CC[C@]2(C(=O)[O-])CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)[C@H](OC(=O)c6ccc([O-])cc6)C[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1 ZINC000044308119 562654216 /nfs/dbraw/zinc/65/42/16/562654216.db2.gz QNPDXTIZTMEDPN-QQRFHWSCSA-N -2 3 592.817 7.775 1 0 KKAFHL C[C@](N)(COP(=O)([O-])[O-])c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1 ZINC000049784682 562683740 /nfs/dbraw/zinc/68/37/40/562683740.db2.gz LXNKUNKMYYJPKD-VWLOTQADSA-N -2 3 547.470 5.625 1 0 KKAFHL CC(C)=CCC/C(C)=C/COc1cc([O-])c2c(c1)oc(-c1ccc([O-])cc1)c(OC/C=C(\C)CCC=C(C)C)c2=O ZINC000064504086 562706137 /nfs/dbraw/zinc/70/61/37/562706137.db2.gz PGWZSRXDPLOEDZ-RPCRKUJJSA-N -2 3 558.715 9.014 1 0 KKAFHL CC(C)=CCC/C(C)=C/COc1cc(=O)c2c([O-])c(OC/C=C(\C)CCC=C(C)C)c(-c3ccc([O-])cc3)oc-2c1 ZINC000064504086 562706138 /nfs/dbraw/zinc/70/61/38/562706138.db2.gz PGWZSRXDPLOEDZ-RPCRKUJJSA-N -2 3 558.715 9.014 1 0 KKAFHL CC(C)=CCC/C=C(\C)Cc1c([O-])cc([O-])c2c(=O)c(OC/C=C(\C)CCC=C(C)C)c(-c3ccc([O-])cc3)oc12 ZINC000064510532 562706162 /nfs/dbraw/zinc/70/61/62/562706162.db2.gz IVSUQALSDRUUDR-GOQWIGFTSA-N -3 3 558.715 8.884 1 0 KKAFHL O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)cc(Cl)c31)CCCC2)c1cc(=O)c2c([O-])cc([O-])cc2o1 ZINC000084619667 562745330 /nfs/dbraw/zinc/74/53/30/562745330.db2.gz AWEIPXRUFDVNHO-UHFFFAOYSA-N -2 3 626.581 7.901 1 0 KKAFHL CC[C@@H](c1cc(I)c([O-])c(I)c1)[C@@H](CC)c1cc(I)c([O-])c(I)c1 ZINC000095535850 562753855 /nfs/dbraw/zinc/75/38/55/562753855.db2.gz HOKKKDLMPLLHOL-RYUDHWBXSA-N -2 3 773.956 7.204 1 0 KKAFHL COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(C)cc6)cc(=O)c-5c([O-])c4[O-])ccc3O[C@@H]2CO)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000095536709 562754063 /nfs/dbraw/zinc/75/40/63/562754063.db2.gz DRQHEEXWOUGFAE-WGYIJZORSA-N -2 3 774.779 6.405 1 0 KKAFHL CCCCCC(=O)N(CC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CCCc1ccccc1)CC(N)=O)CC(C)C)Cc1ccc(CP(=O)([O-])[O-])cc1 ZINC000095540421 562755726 /nfs/dbraw/zinc/75/57/26/562755726.db2.gz AONDRVNUVMJTSO-UHFFFAOYSA-N -2 3 819.981 5.166 1 0 KKAFHL O=C([O-])c1ccc(C2=c3ccc([nH]3)=C(c3ccc(C(=O)[O-])cc3)[C@H]3C=C[C@@H]([NH2+]3)C(c3ccc(C(=O)[O-])cc3)=C3C=CC(=N3)C(c3ccc(Cl)cc3)=C3C=CC2=N3)cc1 ZINC000095546459 562758491 /nfs/dbraw/zinc/75/84/91/562758491.db2.gz JOBDRBLDQSIYHR-KFSLQZOLSA-N -2 3 783.240 6.915 1 0 KKAFHL O=C([O-])c1ccc(C2=c3ccc([nH]3)=C(c3ccc(C(=O)[O-])cc3)[C@H]3C=C[C@@H](N3)C(c3ccc(C(=O)[O-])cc3)=C3C=CC(=N3)C(c3ccc(Cl)cc3)=C3C=CC2=N3)cc1 ZINC000095546459 562758492 /nfs/dbraw/zinc/75/84/92/562758492.db2.gz JOBDRBLDQSIYHR-KFSLQZOLSA-N -3 3 783.240 6.915 1 0 KKAFHL COc1cc(C=CC(=O)OC/C(C)=C/Cc2c([O-])cc3oc(-c4ccc(O)cc4)cc(=O)c3c2[O-])ccc1O ZINC000095553666 562761006 /nfs/dbraw/zinc/76/10/06/562761006.db2.gz XMTUODQQJGUHQG-PFFISDNPSA-N -2 3 530.529 5.036 1 0 KKAFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@H](S(=O)(=O)[O-])[C@@H]2C3=O ZINC000095559798 562762880 /nfs/dbraw/zinc/76/28/80/562762880.db2.gz VYZBIJXUFDJCGJ-JIBOLCCQSA-N -3 3 710.842 6.186 1 0 KKAFHL COc1c(Br)cc([C@H](O)C2=C(c3ccc([O-])c(Br)c3)/C(=C/c3ccc([O-])c(Br)c3)OC2=O)cc1Br ZINC000095562106 562763583 /nfs/dbraw/zinc/76/35/83/562763583.db2.gz YPRPNGIQHRPLSH-QVARGSHZSA-N -2 3 732.013 7.242 1 0 KKAFHL Cc1cc(S(=O)(=O)[N-]c2cccc(-c3cc(C)c(C(=O)N(C)[C@@H](CN(C)C)C(=O)[O-])c(C)c3)c2)c(C)cc1Cl ZINC000095572198 562769344 /nfs/dbraw/zinc/76/93/44/562769344.db2.gz NWPZMKFVNMUTAR-VWLOTQADSA-N -2 3 572.127 5.128 1 0 KKAFHL [O-]c1c(Br)cc(Br)cc1Oc1c(Br)cc(Br)c(Br)c1[O-] ZINC000095588119 562774568 /nfs/dbraw/zinc/77/45/68/562774568.db2.gz OBMWDTFRQJRRIM-UHFFFAOYSA-N -2 3 596.689 6.703 1 0 KKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\Cn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1 ZINC000095597017 562777170 /nfs/dbraw/zinc/77/71/70/562777170.db2.gz MYOLBQWMAKOOEU-MZCMYSIXSA-N -4 3 529.555 5.648 1 0 KKAFHL O=C(Nc1ccc2ccc(S(=O)(=O)[N-]c3cccc(-n4cnnn4)c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)[N-]c3cccc(-n4cnnn4)c3)cc2c1 ZINC000095615164 562787139 /nfs/dbraw/zinc/78/71/39/562787139.db2.gz MGOKCQQDJREPSG-UHFFFAOYSA-N -2 3 758.806 5.190 1 0 KKAFHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc3ccc(NC(=S)Nc4ccc5ccc(S(=O)(=O)[N-]c6ccc(Cl)c(C(=O)[O-])c6)cc5c4)cc3c2)ccc1Cl ZINC000095615214 562787178 /nfs/dbraw/zinc/78/71/78/562787178.db2.gz CXDWMVSOTUGFNZ-UHFFFAOYSA-N -4 3 795.704 8.107 1 0 KKAFHL O=C([O-])CC1CCC(c2ccc(-c3nc4cc([N-]C(=O)c5nc(-c6ccccc6Cl)oc5C(F)(F)F)ccc4[nH]3)cc2)CC1 ZINC000096273602 562794588 /nfs/dbraw/zinc/79/45/88/562794588.db2.gz FDLQQRHRNAZSPS-UHFFFAOYSA-N -2 3 623.031 8.558 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc(Br)cc3)c1)C1CC1)CCCCCC2 ZINC000100764393 562807717 /nfs/dbraw/zinc/80/77/17/562807717.db2.gz KIFVSTUVPPTSPG-XMMPIXPASA-N -2 3 558.494 6.110 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc(Br)cc3)c1)C1CC1)CCCCCC2 ZINC000100764393 562807718 /nfs/dbraw/zinc/80/77/18/562807718.db2.gz KIFVSTUVPPTSPG-XMMPIXPASA-N -2 3 558.494 6.110 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3cccc(C(F)(F)F)c3)c1)C1CC1)CCCCCC2 ZINC000100764121 562807800 /nfs/dbraw/zinc/80/78/00/562807800.db2.gz OKJAQAXBTWOCKM-XMMPIXPASA-N -2 3 547.595 6.366 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3cccc(C(F)(F)F)c3)c1)C1CC1)CCCCCC2 ZINC000100764121 562807801 /nfs/dbraw/zinc/80/78/01/562807801.db2.gz OKJAQAXBTWOCKM-XMMPIXPASA-N -2 3 547.595 6.366 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc(C(F)(F)F)c(C(F)(F)F)c3)c1)C1CC1)CCCCCC2 ZINC000101173054 562809651 /nfs/dbraw/zinc/80/96/51/562809651.db2.gz GCJOKTSHIPTQAE-XMMPIXPASA-N -2 3 615.592 7.385 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc(C(F)(F)F)c(C(F)(F)F)c3)c1)C1CC1)CCCCCC2 ZINC000101173054 562809652 /nfs/dbraw/zinc/80/96/52/562809652.db2.gz GCJOKTSHIPTQAE-XMMPIXPASA-N -2 3 615.592 7.385 1 0 KKAFHL Cc1[nH]c([C@@](C)(N)COP(=O)([O-])[O-])nc1-c1ccc(OCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1 ZINC000103238248 562819134 /nfs/dbraw/zinc/81/91/34/562819134.db2.gz MZRFCNKANHZIHD-SANMLTNESA-N -2 3 561.497 5.933 1 0 KKAFHL CCCCCC[C@@H](Sc1nc(Cl)cc([N-]c2nc(C34CC5CC(CC(C5)C3)C4)cs2)n1)C(=O)[O-] ZINC000103250207 562820225 /nfs/dbraw/zinc/82/02/25/562820225.db2.gz XOPOHNCFLHDJSL-GVMKUJSRSA-N -2 3 521.152 7.314 1 0 KKAFHL CCCOc1c2cccc1Cc1cc(C(P(=O)([O-])[O-])P(=O)([O-])[O-])cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2 ZINC000150584505 562845714 /nfs/dbraw/zinc/84/57/14/562845714.db2.gz VCFWCXCSQNOFRX-UHFFFAOYSA-N -4 3 682.643 6.706 1 0 KKAFHL C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@@H](C)N1CCOc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000169337476 562860055 /nfs/dbraw/zinc/86/00/55/562860055.db2.gz HGCCTGBLJZCTHL-RTBURBONSA-N -2 3 672.685 5.352 1 0 KKAFHL COc1ccc(-c2c(/C=C/C(=O)N3CCN(c4ccccc4OC)CC3)noc2-c2cc(Cl)c([O-])cc2[O-])cc1 ZINC000299838978 562888059 /nfs/dbraw/zinc/88/80/59/562888059.db2.gz RQHOVOFQMVYWSJ-VAWYXSNFSA-N -2 3 562.022 5.452 1 0 KKAFHL CCCN(C)C(=O)COc1cc2c([O-])c3c([O-])c(C)c4c(c13)C(=O)[C@](C)(O4)O/C=C\[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C\C=C(\C)C(=O)N2 ZINC000299842993 562888949 /nfs/dbraw/zinc/88/89/49/562888949.db2.gz RCRKUTFIUCSOQL-QNOHRKODSA-N -2 3 810.938 5.296 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc(N6CCNCC6)sc5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299843485 562889034 /nfs/dbraw/zinc/88/90/34/562889034.db2.gz ZARCYRCSIPWCIF-PPOSZQANSA-N -2 3 822.978 5.068 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(OCC(=O)N5CCCC5)cc(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000299843835 562889063 /nfs/dbraw/zinc/88/90/63/562889063.db2.gz OFFBKACOAWRZCJ-HPUSGAEMSA-N -2 3 808.922 5.050 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(C5SCCS5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000299844205 562889200 /nfs/dbraw/zinc/88/92/00/562889200.db2.gz GCEUDIONNAAMRI-WAGZQRBJSA-N -2 3 801.977 6.233 1 0 KKAFHL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5ccc([O-])cc5)n(-c5ccccc5)c4=S)CC3)c(F)cc2c1=O ZINC000299858797 562892548 /nfs/dbraw/zinc/89/25/48/562892548.db2.gz GYUGUUOHFHFQJI-UHFFFAOYSA-N -2 3 612.687 5.043 1 0 KKAFHL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5ccccc5[O-])n(-c5ccc(F)cc5)c4=S)CC3)c(F)cc2c1=O ZINC000299867843 562894916 /nfs/dbraw/zinc/89/49/16/562894916.db2.gz YWBCNBXOQAQKBP-UHFFFAOYSA-N -2 3 630.677 5.182 1 0 KKAFHL Cc1cc(S(=O)(=O)NCc2ccccn2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2cc(Cl)c([O-])cc2[O-])cc1 ZINC000653663052 562905909 /nfs/dbraw/zinc/90/59/09/562905909.db2.gz HJCYHYZYHRDVBU-UHFFFAOYSA-N -2 3 621.140 5.904 1 0 KKAFHL Cc1cc(S(=O)(=O)NCc2cccs2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2cc(Cl)c([O-])cc2[O-])cc1 ZINC000653685089 562906427 /nfs/dbraw/zinc/90/64/27/562906427.db2.gz YTHZYTZTWHGKMK-UHFFFAOYSA-N -2 3 626.181 6.570 1 0 KKAFHL COc1ccc(CN(C)C(=O)c2ccc(N(Cc3cc(C)no3)C(=O)c3cc(Cl)c([O-])cc3[O-])cc2)cc1 ZINC000653775799 562911924 /nfs/dbraw/zinc/91/19/24/562911924.db2.gz VKRJGZNMDIROFE-UHFFFAOYSA-N -2 3 535.984 5.175 1 0 KKAFHL CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc([N-]S(=O)(=O)c3ccccc3)c2)C2CC2)c(=O)o1 ZINC000003815650 561683015 /nfs/dbraw/zinc/68/30/15/561683015.db2.gz KPHRDRFCGGZQJY-ZTOMLWHTSA-N -2 3 529.658 6.424 1 0 KKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c([O-])[n-]c3cc(C(F)(F)F)ccc3c2=O)cc1 ZINC000013440366 561712463 /nfs/dbraw/zinc/71/24/63/561712463.db2.gz YHDUPJANYHVWAA-UHFFFAOYSA-N -3 3 506.477 5.721 1 0 KKAFHL O=C([O-])[C@H](Cc1ccc2c(c1)oc1ccccc12)N[C@@H](CCc1cccc2ccccc21)P(=O)([O-])[O-] ZINC000013805028 561731290 /nfs/dbraw/zinc/73/12/90/561731290.db2.gz RBOBZHFYMPJNHQ-RPLLCQBOSA-N -3 3 503.491 5.461 1 0 KKAFHL CCCCc1nnc(SCc2ccc(C(=O)[O-])cc2)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013825659 561733016 /nfs/dbraw/zinc/73/30/16/561733016.db2.gz BPJXTVAXRBARAT-UHFFFAOYSA-N -2 3 525.638 5.507 1 0 KKAFHL CCCCc1nnc(SCc2ccc(C(=O)[O-])cc2)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013825659 561733017 /nfs/dbraw/zinc/73/30/17/561733017.db2.gz BPJXTVAXRBARAT-UHFFFAOYSA-N -2 3 525.638 5.507 1 0 KKAFHL COc1ccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1OC ZINC000014943441 561741716 /nfs/dbraw/zinc/74/17/16/561741716.db2.gz DXPPSGZWDKIKAH-SANMLTNESA-N -2 3 539.650 5.364 1 0 KKAFHL O=P([O-])([O-])C(F)(F)c1ccc([C@@H](c2ccc(-c3ccccc3-c3nnn[n-]3)cc2)[C@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025989081 561764481 /nfs/dbraw/zinc/76/44/81/561764481.db2.gz YJMPYOYPEFGAPW-ZWXJPIIXSA-N -3 3 649.598 6.927 1 0 KKAFHL O=P([O-])([O-])C(F)(F)c1ccc([C@@H](c2ccc(-c3ccccc3-c3nn[n-]n3)cc2)[C@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025989081 561764483 /nfs/dbraw/zinc/76/44/83/561764483.db2.gz YJMPYOYPEFGAPW-ZWXJPIIXSA-N -3 3 649.598 6.927 1 0 KKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c([O-])[n-]c3cccc(I)c3c2=O)cc1 ZINC000026006407 561765627 /nfs/dbraw/zinc/76/56/27/561765627.db2.gz JTTOVWOQLFZCMJ-UHFFFAOYSA-N -3 3 564.376 5.307 1 0 KKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cccc(I)c3c2[O-])cc1 ZINC000026006407 561765628 /nfs/dbraw/zinc/76/56/28/561765628.db2.gz JTTOVWOQLFZCMJ-UHFFFAOYSA-N -2 3 564.376 5.307 1 0 KKAFHL CCCc1c([O-])c(C(=O)c2cncc(C(=O)[O-])c2)ccc1OCc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000026280147 561778861 /nfs/dbraw/zinc/77/88/61/561778861.db2.gz JJEPDJKILWFOEL-YVNNLAQVSA-N -3 3 534.615 5.577 1 0 KKAFHL CCCCc1c(Oc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)nc2c(ccc(OCC(F)(F)F)c2C(=O)[O-])[n+]1[O-] ZINC000026394088 561786358 /nfs/dbraw/zinc/78/63/58/561786358.db2.gz NPOORILWRAZRDQ-UHFFFAOYSA-N -2 3 580.523 5.490 1 0 KKAFHL CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)nc2c(ccc(OCC(F)(F)F)c2C(=O)[O-])[n+]1[O-] ZINC000026394088 561786360 /nfs/dbraw/zinc/78/63/60/561786360.db2.gz NPOORILWRAZRDQ-UHFFFAOYSA-N -2 3 580.523 5.490 1 0 KKAFHL CCCCc1nn(-c2ccccc2C(F)(F)F)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026663586 561810715 /nfs/dbraw/zinc/81/07/15/561810715.db2.gz VMESQNHMLJLDOP-UHFFFAOYSA-N -2 3 546.553 6.370 1 0 KKAFHL CCCCc1nn(-c2ccccc2C(F)(F)F)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026663586 561810717 /nfs/dbraw/zinc/81/07/17/561810717.db2.gz VMESQNHMLJLDOP-UHFFFAOYSA-N -2 3 546.553 6.370 1 0 KKAFHL COc1ccc(-c2cc(=O)c3c([O-])cc(OC)cc3o2)c(-c2c([O-])cc([O-])c3c(=O)cc(-c4ccc(O)cc4)oc32)c1 ZINC000026668275 561811783 /nfs/dbraw/zinc/81/17/83/561811783.db2.gz BTJCOEJZFMHRCZ-UHFFFAOYSA-N -3 3 566.518 5.740 1 0 KKAFHL COc1ccc(-c2cc([O-])c3c(=O)cc(OC)cc-3o2)c(-c2c([O-])cc([O-])c3c(=O)cc(-c4ccc(O)cc4)oc32)c1 ZINC000026668275 561811784 /nfs/dbraw/zinc/81/17/84/561811784.db2.gz BTJCOEJZFMHRCZ-UHFFFAOYSA-N -3 3 566.518 5.740 1 0 KKAFHL CCO[C@@H](Cc1ccc(CC[C@H](OC(=S)[N-]Cc2ccc(C(C)(C)C)cc2)c2ccccc2)cc1)C(=O)[O-] ZINC000028822004 561966619 /nfs/dbraw/zinc/96/66/19/561966619.db2.gz RJBMVGPWWMWGNI-VMPREFPWSA-N -2 3 533.734 6.782 1 0 KKAFHL CCN1c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C ZINC000028824160 561969144 /nfs/dbraw/zinc/96/91/44/561969144.db2.gz GZBBPRPARPXAJB-UHFFFAOYSA-N -2 3 625.766 8.314 1 0 KKAFHL CN1c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C ZINC000028824158 561969168 /nfs/dbraw/zinc/96/91/68/561969168.db2.gz RZTHFCYFRALHHL-UHFFFAOYSA-N -2 3 611.739 7.924 1 0 KKAFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@@]12[C@H]4C[C@@H](C[C@@H]1C3=O)[C@@H](O)[C@]2(C/C=C(/C)C(=O)[O-])OC4(C)C ZINC000029048618 561993709 /nfs/dbraw/zinc/99/37/09/561993709.db2.gz CXFIQFGADOTDPF-FFPQOWDBSA-N -2 3 632.794 7.111 1 0 KKAFHL COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1 ZINC000029061867 561995854 /nfs/dbraw/zinc/99/58/54/561995854.db2.gz SWYWKDFTKVSZML-UHFFFAOYSA-N -2 3 647.503 5.765 1 0 KKAFHL CO[C@@H]1[C@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C ZINC000029590262 562035842 /nfs/dbraw/zinc/03/58/42/562035842.db2.gz FJAQNRBDVKIIKK-XOEHLWFXSA-N -2 3 697.137 5.370 3 0 KKAFHL CC[C@H](CS[C@H](CCc1ccccc1-c1nnn[n-]1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-] ZINC000036268458 562052503 /nfs/dbraw/zinc/05/25/03/562052503.db2.gz QVCMBMYBGUPCRP-ACSYHNTCSA-N -2 3 588.133 7.165 1 0 KKAFHL CC[C@H](CS[C@H](CCc1ccccc1-c1nn[n-]n1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-] ZINC000036268458 562052504 /nfs/dbraw/zinc/05/25/04/562052504.db2.gz QVCMBMYBGUPCRP-ACSYHNTCSA-N -2 3 588.133 7.165 1 0 KKAFHL O=c1cc(-c2ccc([O-])c(Oc3ccc([C@H]4CC(=O)c5c(O)cc([O-])cc5O4)cc3)c2)oc2cc([O-])cc([O-])c12 ZINC000042876749 560085719 /nfs/dbraw/zinc/08/57/19/560085719.db2.gz VNCWZYPKAQUABQ-XMMPIXPASA-N -4 3 540.480 5.487 1 0 biogenic,in-vitro KKAFHL COc1ccc(S(=O)(=O)[N-]c2ccc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)C(=O)[O-])cc2)cc1 ZINC000044360742 562655639 /nfs/dbraw/zinc/65/56/39/562655639.db2.gz MVHBPVBPUSMSRL-UHFFFAOYSA-N -2 3 576.471 5.151 1 0 KKAFHL [O-]c1cc(Br)c(Br)c(Br)c1Oc1c(Br)ccc(Br)c1[O-] ZINC000044388314 562656300 /nfs/dbraw/zinc/65/63/00/562656300.db2.gz DBYWUMCJCNTOPW-UHFFFAOYSA-N -2 3 596.689 6.703 1 0 KKAFHL CCCCc1ccc(-c2nc(NC(=O)Nc3nc(-c4ccccc4)[n-]c3C(=O)OCC)c(C(=O)OCC)[n-]2)cc1 ZINC000049745154 562673736 /nfs/dbraw/zinc/67/37/36/562673736.db2.gz FJABUIKFDNHYET-UHFFFAOYSA-N -2 3 544.612 5.807 1 0 KKAFHL CCCCc1ccc(-c2nc(C(=O)OCC)c(NC(=O)Nc3nc(-c4ccccc4)[n-]c3C(=O)OCC)[n-]2)cc1 ZINC000049745154 562673737 /nfs/dbraw/zinc/67/37/37/562673737.db2.gz FJABUIKFDNHYET-UHFFFAOYSA-N -2 3 544.612 5.807 1 0 KKAFHL CCCCc1ccc(-c2nc(NC(=O)Nc3[n-]c(-c4ccccc4)nc3C(=O)OCC)c(C(=O)OCC)[n-]2)cc1 ZINC000049745154 562673738 /nfs/dbraw/zinc/67/37/38/562673738.db2.gz FJABUIKFDNHYET-UHFFFAOYSA-N -2 3 544.612 5.807 1 0 KKAFHL CCCCc1ccc(-c2nc(C(=O)OCC)c(NC(=O)Nc3[n-]c(-c4ccccc4)nc3C(=O)OCC)[n-]2)cc1 ZINC000049745154 562673739 /nfs/dbraw/zinc/67/37/39/562673739.db2.gz FJABUIKFDNHYET-UHFFFAOYSA-N -2 3 544.612 5.807 1 0 KKAFHL O=c1cc(-c2ccc(OCCOCCOCCOc3ccc(-c4cc(=O)c5c([O-])cc([O-])cc5o4)cc3)cc2)oc2cc([O-])cc([O-])c12 ZINC000049942282 562695432 /nfs/dbraw/zinc/69/54/32/562695432.db2.gz POFOHVCECHFAIU-UHFFFAOYSA-N -4 3 654.624 5.547 1 0 KKAFHL [O-]c1cccc([C@H](c2cc(Cl)c([O-])c(Cl)c2)C(c2cc(Cl)c([O-])c(Cl)c2)c2cc(Cl)c([O-])c(Cl)c2)c1Cl ZINC000049949699 562695718 /nfs/dbraw/zinc/69/57/18/562695718.db2.gz SCDFOCUXYNCYDM-QFIPXVFZSA-N -4 3 639.573 10.047 1 0 KKAFHL O=C([O-])c1cc(Br)cc2c(=O)c([O-])c(-c3ccc(OCc4ccc5ccccc5n4)cc3)oc12 ZINC000058568795 562699534 /nfs/dbraw/zinc/69/95/34/562699534.db2.gz JDVPQTWAIAEWGP-UHFFFAOYSA-N -2 3 518.319 5.754 1 0 KKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H]([N-]S(=O)(=O)c1ccc(Br)s1)C(=O)[O-] ZINC000071420869 562720212 /nfs/dbraw/zinc/72/02/12/562720212.db2.gz WVIULBFUUUYYQV-IRPIDOHDSA-N -2 3 550.606 6.395 1 0 KKAFHL [O-]c1ccc2cc1Oc1ccc(cc1)CCc1ccc(Br)c([O-])c1Oc1cccc(c1)CC2 ZINC000073294376 562737614 /nfs/dbraw/zinc/73/76/14/562737614.db2.gz XYFTYLWAZZXGIG-UHFFFAOYSA-N -2 3 503.392 7.329 1 0 KKAFHL CC(C)CC(=O)c1c([O-])c(C(OCc2ccc(-c3ccccc3)cc2)c2c([O-])c(C=O)c(O)c(C(=O)CC(C)C)c2[O-])c([O-])c(C=O)c1O ZINC000082182059 562742081 /nfs/dbraw/zinc/74/20/81/562742081.db2.gz XWYKQKPKAIUTNN-UHFFFAOYSA-N -4 3 670.711 6.976 1 0 KKAFHL COc1ccc(NC(=O)COc2cc(=O)c3c([O-])c([O-])c(-c4ccc5c(c4)O[C@H](c4ccc(OCC(=O)Nc6ccc(OC)cc6)c(OC)c4)[C@H](CO)O5)oc-3c2)cc1 ZINC000095536770 562754133 /nfs/dbraw/zinc/75/41/33/562754133.db2.gz KISBLJIONNDZHV-JYBRNLSSSA-N -2 3 806.777 5.805 1 0 KKAFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@@H](S(=O)(=O)[O-])[C@H]2C3=O ZINC000095564125 562764169 /nfs/dbraw/zinc/76/41/69/562764169.db2.gz VYZBIJXUFDJCGJ-OMJYTQDVSA-N -3 3 710.842 6.186 1 0 KKAFHL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5cccc([O-])c5)n(-c5cccc(I)c5)c4=S)CC3)c(F)cc2c1=O ZINC000095594147 562776392 /nfs/dbraw/zinc/77/63/92/562776392.db2.gz RZBIEOIZSMKOMV-UHFFFAOYSA-N -2 3 738.583 5.647 1 0 KKAFHL O=C([O-])c1cccc(NS(=O)(=O)c2cc([O-])c3ccc(NC(=O)Nc4ccc5c([O-])cc(S(=O)(=O)Nc6cccc(C(=O)[O-])c6Cl)cc5c4)cc3c2)c1Cl ZINC000095615287 562787209 /nfs/dbraw/zinc/78/72/09/562787209.db2.gz DUUNBGLROPXECN-UHFFFAOYSA-N -4 3 811.634 7.353 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c1)C1CC1)CCCCCC2 ZINC000100763204 562807669 /nfs/dbraw/zinc/80/76/69/562807669.db2.gz FAFWJMDLRZFXKD-DEOSSOPVSA-N -2 3 563.594 6.246 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c1)C1CC1)CCCCCC2 ZINC000100763204 562807670 /nfs/dbraw/zinc/80/76/70/562807670.db2.gz FAFWJMDLRZFXKD-DEOSSOPVSA-N -2 3 563.594 6.246 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc(Br)cc3)c1)C1CC1)CCCCCC2 ZINC000100764389 562807755 /nfs/dbraw/zinc/80/77/55/562807755.db2.gz KIFVSTUVPPTSPG-DEOSSOPVSA-N -2 3 558.494 6.110 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc(Br)cc3)c1)C1CC1)CCCCCC2 ZINC000100764389 562807756 /nfs/dbraw/zinc/80/77/56/562807756.db2.gz KIFVSTUVPPTSPG-DEOSSOPVSA-N -2 3 558.494 6.110 1 0 KKAFHL CCCCCC[C@H](Sc1nc(Cl)cc([N-]c2nc(-c3cccc4ccccc43)cs2)n1)C(=O)[O-] ZINC000103250139 562820227 /nfs/dbraw/zinc/82/02/27/562820227.db2.gz VNMVPMVXDBGNOH-FQEVSTJZSA-N -2 3 513.088 7.666 1 0 KKAFHL COc1cc([O-])cc2c1C(=O)C[C@H](c1ccc(O)c(-c3c([O-])cc4oc(-c5ccc(O)cc5)cc(=O)c4c3[O-])c1)O2 ZINC000103291070 562824203 /nfs/dbraw/zinc/82/42/03/562824203.db2.gz PENVZGWIOSIDJF-XMMPIXPASA-N -3 3 554.507 5.370 1 0 KKAFHL CCN(CC)C(=O)Cc1cc2c([O-])c3c([O-])c(C)c4c(c13)C(=O)[C@](C)(O4)O/C=C\[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C\C=C(\C)C(=O)N2 ZINC000169682082 562865013 /nfs/dbraw/zinc/86/50/13/562865013.db2.gz VHLSNTRFOREKLA-CQVYMVDESA-N -2 3 794.939 5.459 1 0 in-man KKAFHL COc1ccc(-c2c(C(=O)N3CCC(Cc4ccccc4)CC3)noc2-c2cc(Cl)c([O-])cc2[O-])cc1 ZINC000299839235 562888124 /nfs/dbraw/zinc/88/81/24/562888124.db2.gz RZMJNRYOWNOBSV-UHFFFAOYSA-N -2 3 518.997 6.177 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(-[n+]5ccccc5)c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000299841366 562888861 /nfs/dbraw/zinc/88/88/61/562888861.db2.gz ZLHIFQOJNDSGIX-WUJLNSSWSA-O -2 3 775.872 5.031 1 0 KKAFHL O=C(c1ccc(-c2ccc([N-]S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)cc2)s1)c1cccc([O-])c1 ZINC000473169927 562903122 /nfs/dbraw/zinc/90/31/22/562903122.db2.gz OTSUAZDCLJWLTA-UHFFFAOYSA-N -2 3 598.418 6.814 1 0 KKAFHL O=C(c1cc(Cl)c([O-])cc1[O-])N(Cc1ccsc1)c1ccc(-c2ccc(S(=O)(=O)NCc3cccs3)cc2)cc1 ZINC000653672867 562906191 /nfs/dbraw/zinc/90/61/91/562906191.db2.gz LSQYRMKKKCATAK-UHFFFAOYSA-N -2 3 611.166 6.867 1 0 KKAFHL COc1cc([C@H]2Oc3cc(-c4oc5cc(OCc6ccccc6)cc(=O)c-5c([O-])c4[O-])ccc3O[C@H]2CO)ccc1O ZINC000653701034 562907400 /nfs/dbraw/zinc/90/74/00/562907400.db2.gz GQPSVVAMVNMEAC-JTSJOTPCSA-N -2 3 570.550 5.038 1 0 KKAFHL CN(C)C(=O)c1ccc(N(Cc2csc3ccc(Cl)cc23)C(=O)c2cc(Cl)c([O-])cc2[O-])cc1 ZINC000653775789 562911928 /nfs/dbraw/zinc/91/19/28/562911928.db2.gz QDRYXLCNBCTYLM-UHFFFAOYSA-N -2 3 515.418 6.168 1 0 KKAFHL COc1c(CC=C(C)C)c(O)c([C@H](CC(C)C)c2c3c(c(O)c(C(C)=O)c2[O-])C[C@H](C(C)(C)O)O3)c([O-])c1C(C)=O ZINC000001660716 561679074 /nfs/dbraw/zinc/67/90/74/561679074.db2.gz OUNVYFMBWBYCMV-PZJWPPBQSA-N -2 3 570.679 5.684 1 0 KKAFHL COc1ccc([C@@H](c2c([O-])cc3oc(-c4ccccc4)cc(=O)c3c2[O-])c2ccc(C(C)C)cc(=O)c2O)cc1 ZINC000005812752 561698542 /nfs/dbraw/zinc/69/85/42/561698542.db2.gz NITWTRKENZMDSS-GDLZYMKVSA-N -2 3 536.580 6.249 1 0 KKAFHL CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761691 561727910 /nfs/dbraw/zinc/72/79/10/561727910.db2.gz YXDSUTZGWOOLTI-NRFANRHFSA-N -2 3 502.032 6.001 1 0 KKAFHL COc1ccc(S(=O)(=O)[N-]c2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761663 561728002 /nfs/dbraw/zinc/72/80/02/561728002.db2.gz FHAHURNGIVLDQN-RUZDIDTESA-N -2 3 509.624 5.356 1 0 KKAFHL CCCCc1nc(-c2ccccc2Cl)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013833909 561733907 /nfs/dbraw/zinc/73/39/07/561733907.db2.gz QPMQVADGYRHDLZ-UHFFFAOYSA-N -2 3 513.001 6.140 1 0 KKAFHL CCCCc1nc(-c2ccccc2Cl)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013833909 561733908 /nfs/dbraw/zinc/73/39/08/561733908.db2.gz QPMQVADGYRHDLZ-UHFFFAOYSA-N -2 3 513.001 6.140 1 0 KKAFHL CCCCCCc1cc2c([O-])c([C@H](c3ccccc3)[C@H]3C(=O)Oc4cc(O)c(CCCCCC)cc4[C@@H]3O)c(=O)oc2cc1[O-] ZINC000014943028 561740588 /nfs/dbraw/zinc/74/05/88/561740588.db2.gz FJVQTSLWKQYTDJ-JMMYRPRQSA-N -2 3 614.735 7.556 1 0 KKAFHL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)cc(Cl)c4Cl)c3[O-])nc2c1 ZINC000014956977 561747821 /nfs/dbraw/zinc/74/78/21/561747821.db2.gz ZRDAQBSVCRLNEI-LBPRGKRZSA-N -2 3 547.782 5.490 1 0 KKAFHL NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)cc(Cl)c4Cl)c3[O-])[nH]c2c1 ZINC000014956977 561747823 /nfs/dbraw/zinc/74/78/23/561747823.db2.gz ZRDAQBSVCRLNEI-LBPRGKRZSA-N -2 3 547.782 5.490 1 0 KKAFHL O=C1OC(c2ccc([O-])c(Br)c2)(c2ccc([O-])c(Br)c2)c2cccc3cccc1c32 ZINC000014968894 561750469 /nfs/dbraw/zinc/75/04/69/561750469.db2.gz HAECZDPLSOAVNF-UHFFFAOYSA-N -2 3 526.180 6.238 1 0 KKAFHL O=C([O-])Cc1cc(Br)c(Oc2ccc([O-])c(Oc3ccccc3C(F)(F)F)c2)c(Br)c1 ZINC000014969284 561750514 /nfs/dbraw/zinc/75/05/14/561750514.db2.gz YFRJTYUEWKCLLN-UHFFFAOYSA-N -2 3 562.132 7.148 1 0 KKAFHL CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](C(=O)[O-])C(C)C)cc2Br)cc(Cl)c1[O-] ZINC000014969120 561750575 /nfs/dbraw/zinc/75/05/75/561750575.db2.gz LETOFLYMWYPOIY-IBGZPJMESA-N -2 3 577.697 6.254 1 0 KKAFHL CN(C(=O)c1cc2ccccc2cc1C(=O)[C@@H](c1cccc2ccccc21)P(=O)([O-])[O-])C1CCN(C(=O)c2ccc3ccccc3c2)CC1 ZINC000024666930 561762351 /nfs/dbraw/zinc/76/23/51/561762351.db2.gz XUJQPDQURBZEGJ-KXQOOQHDSA-N -2 3 670.702 7.625 1 0 in-vivo KKAFHL CCCc1nc(CN(Cc2ccccc2)C(=O)OC(C)(C)C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026293417 561781050 /nfs/dbraw/zinc/78/10/50/561781050.db2.gz ANBSWLUPEDDHGK-UHFFFAOYSA-N -2 3 607.715 6.367 1 0 KKAFHL CCCc1nc(CN(Cc2ccccc2)C(=O)OC(C)(C)C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026293417 561781051 /nfs/dbraw/zinc/78/10/51/561781051.db2.gz ANBSWLUPEDDHGK-UHFFFAOYSA-N -2 3 607.715 6.367 1 0 KKAFHL CCCCOc1ccc2c(nc(Oc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c(CCCC)[n+]2[O-])c1C(=O)[O-] ZINC000026395955 561786964 /nfs/dbraw/zinc/78/69/64/561786964.db2.gz LALYYKKQMQBLIW-UHFFFAOYSA-N -2 3 554.607 5.727 1 0 KKAFHL CCCCOc1ccc2c(nc(Oc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c(CCCC)[n+]2[O-])c1C(=O)[O-] ZINC000026395955 561786966 /nfs/dbraw/zinc/78/69/66/561786966.db2.gz LALYYKKQMQBLIW-UHFFFAOYSA-N -2 3 554.607 5.727 1 0 KKAFHL O=C(NC1CCCCC1)[C@@H](c1ccnc2ccccc21)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(CP(=O)([O-])[O-])cc1 ZINC000026734189 561817088 /nfs/dbraw/zinc/81/70/88/561817088.db2.gz SHMZSWJSKDWCOO-MGBGTMOVSA-N -2 3 624.678 6.269 1 0 KKAFHL CCCc1nn(-c2ccccc2C(F)(F)F)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000027109848 561841204 /nfs/dbraw/zinc/84/12/04/561841204.db2.gz NWCIZNDLMJREGQ-UHFFFAOYSA-N -2 3 532.526 5.980 1 0 KKAFHL CCCc1nn(-c2ccccc2C(F)(F)F)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000027109848 561841205 /nfs/dbraw/zinc/84/12/05/561841205.db2.gz NWCIZNDLMJREGQ-UHFFFAOYSA-N -2 3 532.526 5.980 1 0 KKAFHL [O-]c1c(Br)cc(Oc2cc(Br)c(Br)c(Br)c2[O-])c([O-])c1Br ZINC000027560100 561870506 /nfs/dbraw/zinc/87/05/06/561870506.db2.gz PGYKXRPPOXDGTK-UHFFFAOYSA-N -3 3 612.688 6.408 1 0 KKAFHL CC(C)=CCC/C(C)=C/CC(C/C=C(\C)CC/C=C(\C)CNc1ccccc1C(=O)[O-])(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000028713754 561954262 /nfs/dbraw/zinc/95/42/62/561954262.db2.gz FDCNIIPPKSZFPW-NUYYHYSYSA-N -5 3 583.599 6.994 1 0 KKAFHL CN1c2ccc([N-]S(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C ZINC000028824179 561969160 /nfs/dbraw/zinc/96/91/60/561969160.db2.gz ZUZYTZXAGUZPBP-UHFFFAOYSA-N -2 3 669.847 9.452 1 0 KKAFHL CC(C)=CCC/C(C)=C/CC(C/C=C(/C)CNc1ccccc1C(=O)[O-])(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000029124553 561997144 /nfs/dbraw/zinc/99/71/44/561997144.db2.gz GNKAAMKWUBPWRS-LOEKEGPCSA-N -5 3 515.480 5.268 1 0 KKAFHL CCCCc1nc2ccn(Cc3ccccc3C(=O)[O-])c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029393695 562018032 /nfs/dbraw/zinc/01/80/32/562018032.db2.gz LPJUWRWABYMZFP-UHFFFAOYSA-N -2 3 559.630 5.183 1 0 KKAFHL CCCCc1nc2ccn(Cc3ccccc3C(=O)[O-])c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029393695 562018034 /nfs/dbraw/zinc/01/80/34/562018034.db2.gz LPJUWRWABYMZFP-UHFFFAOYSA-N -2 3 559.630 5.183 1 0 KKAFHL COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)P(=O)([O-])[O-] ZINC000036107929 562047365 /nfs/dbraw/zinc/04/73/65/562047365.db2.gz IXMCQKQMOVPLAE-PAXWANFESA-N -2 3 505.592 5.243 1 0 KKAFHL O=C([O-])c1cccc2oc(-c3cccc([O-])c3NC(=O)c3cc(-c4ccccc4)nc4ccccc43)nc21 ZINC000040940093 562085796 /nfs/dbraw/zinc/08/57/96/562085796.db2.gz QFVGHAIYQGCLPX-UHFFFAOYSA-N -2 3 501.498 6.366 1 0 KKAFHL COc1c([O-])c([C@H](Cc2ccccc2)c2cc[nH]c2)c2oc(-c3ccc([O-])cc3)cc(=O)c2c1OCCCO ZINC000103533277 560050877 /nfs/dbraw/zinc/05/08/77/560050877.db2.gz OTUJCUNWGHZIMV-HSZRJFAPSA-N -2 3 526.565 5.130 1 0 biogenic,in-vitro KKAFHL COc1cc([O-])c2c(c1)O[C@H](c1ccc(Oc3c([O-])c4c(cc3OC)O[C@H](c3ccc(O)cc3)CC4=O)cc1)CC2=O ZINC000085867431 560066389 /nfs/dbraw/zinc/06/63/89/560066389.db2.gz KVNWMXUTPZTXHZ-DQEYMECFSA-N -2 3 570.550 6.026 1 0 biogenic,in-vitro KKAFHL CCCCCCc1cc2c([O-])c([C@@H](c3ccccc3)[C@H]3C(=O)Oc4cc(O)c(CCCCCC)cc4[C@H]3O)c(=O)oc2cc1[O-] ZINC000043226831 562647170 /nfs/dbraw/zinc/64/71/70/562647170.db2.gz FJVQTSLWKQYTDJ-VOTWKOMSSA-N -2 3 614.735 7.556 1 0 KKAFHL O=c1cc(-c2ccc(OCCOc3ccc(-c4cc(=O)c5c([O-])cc([O-])cc5o4)cc3)cc2)oc2cc([O-])cc([O-])c12 ZINC000043543874 562649514 /nfs/dbraw/zinc/64/95/14/562649514.db2.gz BWPXDDQRVXTWAJ-UHFFFAOYSA-N -4 3 566.518 5.514 1 0 KKAFHL COc1ccc(C(=O)OC[C@@H]2Oc3ccc(-c4oc5cc([O-])cc([O-])c5c(=O)c4O)cc3O[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000049694775 562669739 /nfs/dbraw/zinc/66/97/39/562669739.db2.gz FDXPVIPIJRMEIA-JTSJOTPCSA-N -2 3 614.559 5.038 1 0 KKAFHL O=C([O-])CCCSc1nc2c([n-]1)c(Br)c(Br)c(Br)c2Br ZINC000073197303 562735310 /nfs/dbraw/zinc/73/53/10/562735310.db2.gz IODIRGAXDLIGBF-UHFFFAOYSA-N -2 3 551.880 5.570 1 0 KKAFHL CC(C)CC(=O)c1c([O-])c(C(c2ncc[nH]2)c2c([O-])c(C(=O)CC(C)C)c(O)c(C(=O)CC(C)C)c2[O-])c([O-])c(C(=O)CC(C)C)c1O ZINC000082181760 562741981 /nfs/dbraw/zinc/74/19/81/562741981.db2.gz QTQXKHKIHIAESY-UHFFFAOYSA-N -4 3 666.768 6.739 1 0 KKAFHL COc1ccc(-c2cc([O-])c3c(=O)cc(OC)c(-c4c(OC)cc([O-])c5c(=O)cc(-c6ccc(OC)cc6)oc54)c-3o2)cc1 ZINC000085837462 562753399 /nfs/dbraw/zinc/75/33/99/562753399.db2.gz KQVQZFVRSOIPIV-UHFFFAOYSA-N -2 3 594.572 6.346 1 0 KKAFHL COc1ccc(-c2cc([O-])c3c(=O)cc(OC)c(-c4c(OC)cc(=O)c5c([O-])cc(-c6ccc(OC)cc6)oc4-5)c-3o2)cc1 ZINC000085837462 562753400 /nfs/dbraw/zinc/75/34/00/562753400.db2.gz KQVQZFVRSOIPIV-UHFFFAOYSA-N -2 3 594.572 6.346 1 0 KKAFHL COc1ccc(-c2cc(=O)c3c([O-])cc(OC)c(-c4c(OC)cc([O-])c5c(=O)cc(-c6ccc(OC)cc6)oc54)c3o2)cc1 ZINC000085837462 562753401 /nfs/dbraw/zinc/75/34/01/562753401.db2.gz KQVQZFVRSOIPIV-UHFFFAOYSA-N -2 3 594.572 6.346 1 0 KKAFHL CCCCCC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CC(=O)N(CCCc1ccccc1)CC(N)=O)CC(C)C)Cc1ccc(CP(=O)([O-])[O-])cc1 ZINC000095606846 562782462 /nfs/dbraw/zinc/78/24/62/562782462.db2.gz IKOJOIQLVMPFKK-UHFFFAOYSA-N -2 3 819.981 5.166 1 0 KKAFHL O=C1O[C@@](c2cc(I)c([O-])c(I)c2)(c2c(I)cc([O-])cc2I)c2ccccc21 ZINC000150571734 562845124 /nfs/dbraw/zinc/84/51/24/562845124.db2.gz FSEVMRBUPGTANR-HXUWFJFHSA-N -2 3 821.912 5.979 1 0 KKAFHL O=c1cc(C(CC2CC2)CC2CC2)oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c2ccccc2)c1)C1CC1 ZINC000101258656 562810075 /nfs/dbraw/zinc/81/00/75/562810075.db2.gz VFFLYJLYWKMAOD-MUUNZHRXSA-N -2 3 519.663 6.372 1 0 KKAFHL O=c1oc(C(CC2CC2)CC2CC2)cc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c2ccccc2)c1)C1CC1 ZINC000101258656 562810076 /nfs/dbraw/zinc/81/00/76/562810076.db2.gz VFFLYJLYWKMAOD-MUUNZHRXSA-N -2 3 519.663 6.372 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc(Cl)c(Cl)c3)c1)C1CC1)CCCCCC2 ZINC000101489580 562811010 /nfs/dbraw/zinc/81/10/10/562811010.db2.gz NAVUENWUQYYRDV-XMMPIXPASA-N -2 3 548.488 6.654 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc(Cl)c(Cl)c3)c1)C1CC1)CCCCCC2 ZINC000101489580 562811011 /nfs/dbraw/zinc/81/10/11/562811011.db2.gz NAVUENWUQYYRDV-XMMPIXPASA-N -2 3 548.488 6.654 1 0 KKAFHL O=c1[n-]c(=S)[nH]c2c1[C@H](c1ccccc1)Nc1cc3c(cc1-2)N[C@@H](c1ccccc1)c1c(=O)[n-]c(=S)[nH]c1-3 ZINC000103130374 562814392 /nfs/dbraw/zinc/81/43/92/562814392.db2.gz MCIGBISCQSHLAF-VXKWHMMOSA-N -2 3 536.642 5.542 1 0 KKAFHL CCCCc1nnc(SCc2ccc(C(=O)[O-])cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[n-]2)cc1 ZINC000103214484 562816924 /nfs/dbraw/zinc/81/69/24/562816924.db2.gz HKVGIAXIVBZAIL-UHFFFAOYSA-N -2 3 568.663 5.092 1 0 KKAFHL CCCCc1nnc(SCc2ccc(C(=O)[O-])cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[n-]n2)cc1 ZINC000103214484 562816925 /nfs/dbraw/zinc/81/69/25/562816925.db2.gz HKVGIAXIVBZAIL-UHFFFAOYSA-N -2 3 568.663 5.092 1 0 KKAFHL Cc1ccc(-c2ccc(C(=O)[O-])c([N-]S(=O)(=O)c3ccc(N4CCOCC4)cc3)c2)c2ccccc12 ZINC000103239664 562819353 /nfs/dbraw/zinc/81/93/53/562819353.db2.gz BXLDIMLVFHDOBN-UHFFFAOYSA-N -2 3 502.592 5.151 1 0 KKAFHL CCCCCC[C@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccc4c(c3)CCCC4)cs2)n1)C(=O)[O-] ZINC000103250169 562820191 /nfs/dbraw/zinc/82/01/91/562820191.db2.gz VHDYUNNUMXSWAO-FQEVSTJZSA-N -2 3 517.120 7.392 1 0 KKAFHL O=C(c1ccc(Oc2ccccc2)cc1)N(Cc1ccc(C2CCCCC2)cc1)c1cccc(CP(=O)([O-])[O-])c1 ZINC000103300748 562824968 /nfs/dbraw/zinc/82/49/68/562824968.db2.gz HQOQWRRFIWBDDO-UHFFFAOYSA-N -2 3 555.611 8.051 1 0 KKAFHL O=C1O[C@](c2cc(I)c([O-])c(I)c2)(c2c(I)cc([O-])cc2I)c2ccccc21 ZINC000150571738 562845117 /nfs/dbraw/zinc/84/51/17/562845117.db2.gz FSEVMRBUPGTANR-FQEVSTJZSA-N -2 3 821.912 5.979 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(OCC(=O)NC(C)(C)C)cc(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000299829127 562884729 /nfs/dbraw/zinc/88/47/29/562884729.db2.gz KONKKPPEUAHNDJ-UAGFAMMCSA-N -2 3 810.938 5.342 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(OCC(=O)N5CCCC5)cc(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000299843837 562889067 /nfs/dbraw/zinc/88/90/67/562889067.db2.gz OFFBKACOAWRZCJ-QPJQVYGXSA-N -2 3 808.922 5.050 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(C5SCCS5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299844207 562889191 /nfs/dbraw/zinc/88/91/91/562889191.db2.gz GCEUDIONNAAMRI-ZEUQIJQYSA-N -2 3 801.977 6.233 1 0 KKAFHL CCN(CC)C(=O)COc1cc2c([O-])c3c([O-])c(C)c4c(c13)C(=O)[C@](C)(O4)O/C=C\[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\C=C(C)C(=O)N2 ZINC000299844317 562889276 /nfs/dbraw/zinc/88/92/76/562889276.db2.gz VFYNXKZVOUXHDX-HPDCYDMVSA-N -2 3 810.938 5.296 1 0 KKAFHL CCN(CC)C(=O)COc1cc2c([O-])c3c([O-])c(C)c4c(c13)C(=O)[C@](C)(O4)O/C=C\[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)/C=C\C=C(C)C(=O)N2 ZINC000299844316 562889294 /nfs/dbraw/zinc/88/92/94/562889294.db2.gz VFYNXKZVOUXHDX-HOCOTEROSA-N -2 3 810.938 5.296 1 0 KKAFHL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5cccc([O-])c5)n(-c5ccc(Cl)cc5)c4=S)CC3)c(F)cc2c1=O ZINC000299857198 562892130 /nfs/dbraw/zinc/89/21/30/562892130.db2.gz DVMFXNLRFZJYGT-UHFFFAOYSA-N -2 3 647.132 5.696 1 0 KKAFHL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5cccc([O-])c5)n(-c5ccc(F)cc5)c4=S)CC3)c(F)cc2c1=O ZINC000299865941 562894541 /nfs/dbraw/zinc/89/45/41/562894541.db2.gz UURUZYBZOWJUQI-UHFFFAOYSA-N -2 3 630.677 5.182 1 0 KKAFHL Cc1cc(S(=O)(=O)NCc2cccnc2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2cc(Cl)c([O-])cc2[O-])cc1 ZINC000653663048 562905926 /nfs/dbraw/zinc/90/59/26/562905926.db2.gz FKHMXABMILEREF-UHFFFAOYSA-N -2 3 615.111 5.842 1 0 KKAFHL CN1CCN(S(=O)(=O)c2ccc(-c3ccc(N(Cc4ccsc4)C(=O)c4cc(Cl)c([O-])cc4[O-])cc3)cc2)CC1 ZINC000653672887 562906184 /nfs/dbraw/zinc/90/61/84/562906184.db2.gz WDTTVXPLOSQFLL-UHFFFAOYSA-N -2 3 598.146 5.263 1 0 KKAFHL COc1cc([C@H]2Oc3cc(-c4oc5cc(OCc6ccccc6)cc(=O)c-5c([O-])c4[O-])ccc3O[C@@H]2CO)ccc1O ZINC000653701032 562907435 /nfs/dbraw/zinc/90/74/35/562907435.db2.gz GQPSVVAMVNMEAC-DLFZDVPBSA-N -2 3 570.550 5.038 1 0 KKAFHL CC(C)[C@@H](N(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1)P(=O)([O-])[O-] ZINC000653716023 562908502 /nfs/dbraw/zinc/90/85/02/562908502.db2.gz UHXPHVQOXYZQPP-VWLOTQADSA-N -2 3 521.547 5.053 1 0 KKAFHL O=C(c1cc(Cl)c([O-])cc1[O-])N(Cc1ccsc1)c1ccc(-c2nc(C(F)(F)F)ccc2C(F)(F)F)cc1 ZINC000653755672 562910899 /nfs/dbraw/zinc/91/08/99/562910899.db2.gz NAPUUMNGUCFIDS-UHFFFAOYSA-N -2 3 572.914 7.759 1 0 KKAFHL CCCCCOc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](CO)O2 ZINC000653887473 562917024 /nfs/dbraw/zinc/91/70/24/562917024.db2.gz AWIJZJKQVBMQJN-NAKRPHOHSA-N -2 3 550.560 5.028 1 0 KKAFHL COc1c([O-])c(CCc2cccc3c4cc[nH]c4ccc23)c2oc(-c3ccc([O-])cc3)cc(=O)c2c1OCCC1(O)CCCC1 ZINC000103533174 565194647 /nfs/dbraw/zinc/19/46/47/565194647.db2.gz ZUPBYRFVHACCSW-UHFFFAOYSA-N -2 3 604.679 7.159 1 0 biogenic,in-vitro KKAFHL O=c1c(O)c(-c2ccc([O-])c(Cc3ccccc3)c2)oc2cc([O-])cc(OCCC3(O)CCCCC3)c12 ZINC000085569460 291994287 /nfs/dbraw/zinc/99/42/87/291994287.db2.gz XOPGAMYMFNGIBU-UHFFFAOYSA-N -2 3 502.563 5.632 1 0 biogenic,in-vitro KKAFHL O=P([O-])([O-])[C@H](CCc1cccc2ccccc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000013444333 561712988 /nfs/dbraw/zinc/71/29/88/561712988.db2.gz HIILOVHYWAEGDS-RRPNLBNLSA-N -3 3 513.538 5.030 1 0 KKAFHL O=P([O-])([O-])[C@H](CCc1cccc2ccccc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1 ZINC000013444333 561712989 /nfs/dbraw/zinc/71/29/89/561712989.db2.gz HIILOVHYWAEGDS-RRPNLBNLSA-N -3 3 513.538 5.030 1 0 KKAFHL O=C([O-])c1cccc(S(=O)(=O)[N-]c2cccc([C@H](c3c(=O)oc4c(c3[O-])CCCCCC4)C3CC3)c2)c1 ZINC000013761639 561727811 /nfs/dbraw/zinc/72/78/11/561727811.db2.gz AOYXHSKLMZDHPN-XMMPIXPASA-N -3 3 523.607 5.045 1 0 KKAFHL CC[C@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc([N-]S(=O)(=O)c3ccccc3)c2)C2CC2)c(=O)o1 ZINC000013756575 561727311 /nfs/dbraw/zinc/72/73/11/561727311.db2.gz KPHRDRFCGGZQJY-MNNSJKJDSA-N -2 3 529.658 6.424 1 0 KKAFHL O=C([O-])Cc1cc(Br)c(Oc2ccc([O-])c(Oc3cccc(O)c3)c2)c(Br)c1 ZINC000014969303 561750510 /nfs/dbraw/zinc/75/05/10/561750510.db2.gz WCRWBJJFDPTIQX-UHFFFAOYSA-N -2 3 510.134 5.835 1 0 KKAFHL O=C([O-])Cc1cc(Br)c(Oc2ccc([O-])c(Oc3ccc(C(F)(F)F)cc3)c2)c(Br)c1 ZINC000014969292 561750525 /nfs/dbraw/zinc/75/05/25/561750525.db2.gz ZOOUPJHRNKSBCT-UHFFFAOYSA-N -2 3 562.132 7.148 1 0 KKAFHL COc1cccc(CCNC(=O)c2cc(Oc3c(Br)cc(CC(=O)[O-])cc3Br)ccc2[O-])c1 ZINC000014969335 561750562 /nfs/dbraw/zinc/75/05/62/561750562.db2.gz DXUUCDHPAFKXTK-UHFFFAOYSA-N -2 3 579.241 5.318 1 0 KKAFHL CC[C@@H](c1cc(I)c([O-])c(I)c1)[C@H](CC)c1ccc([O-])c(I)c1 ZINC000025965158 561762982 /nfs/dbraw/zinc/76/29/82/561762982.db2.gz UJNOMSBKKJBHLS-OLZOCXBDSA-N -2 3 648.060 6.599 1 0 KKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c([O-])[n-]c3ccc(I)cc3c2=O)cc1 ZINC000026005123 561765495 /nfs/dbraw/zinc/76/54/95/561765495.db2.gz BRAXEJGNOSWQKF-UHFFFAOYSA-N -3 3 564.376 5.307 1 0 KKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(I)cc3c2[O-])cc1 ZINC000026005123 561765497 /nfs/dbraw/zinc/76/54/97/561765497.db2.gz BRAXEJGNOSWQKF-UHFFFAOYSA-N -2 3 564.376 5.307 1 0 KKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c([O-])[n-]c3ccc(-c4ccc(Cl)cc4)cc3c2=O)cc1 ZINC000026006125 561765604 /nfs/dbraw/zinc/76/56/04/561765604.db2.gz DMYGJZICJJUYIE-UHFFFAOYSA-N -3 3 549.023 7.023 1 0 KKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(-c4ccc(Cl)cc4)cc3c2[O-])cc1 ZINC000026006125 561765605 /nfs/dbraw/zinc/76/56/05/561765605.db2.gz DMYGJZICJJUYIE-UHFFFAOYSA-N -2 3 549.023 7.023 1 0 KKAFHL CCCc1nc(CN(CC(=O)[O-])C(=O)C(c2ccccc2)c2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026375688 561781762 /nfs/dbraw/zinc/78/17/62/561781762.db2.gz NUUOSLMHRZRUTN-UHFFFAOYSA-N -3 3 669.742 5.675 1 0 KKAFHL CCCc1nc(CN(CC(=O)[O-])C(=O)C(c2ccccc2)c2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026375688 561781760 /nfs/dbraw/zinc/78/17/60/561781760.db2.gz NUUOSLMHRZRUTN-UHFFFAOYSA-N -3 3 669.742 5.675 1 0 KKAFHL CC(C)=CCC[C@H](C)[C@@H](C(=O)NC1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(CP(=O)([O-])[O-])cc1 ZINC000026734208 561817162 /nfs/dbraw/zinc/81/71/62/561817162.db2.gz UZLGCGLUDIIKAU-UKJJDJLKSA-N -2 3 607.732 6.731 1 0 KKAFHL C[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)[O-] ZINC000027634815 561874328 /nfs/dbraw/zinc/87/43/28/561874328.db2.gz CNQMAXYHMXMACY-QMMMGPOBSA-N -2 3 649.988 5.262 1 0 KKAFHL CC[C@H](c1ccc(I)c([O-])c1)[C@H](CC)c1ccc(I)c([O-])c1 ZINC000027656700 561877696 /nfs/dbraw/zinc/87/76/96/561877696.db2.gz IFDBJFMTCFXUMA-ZIAGYGMSSA-N -2 3 522.164 5.994 1 0 KKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](CCP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000028756855 561956590 /nfs/dbraw/zinc/95/65/90/561956590.db2.gz LPPZLSXKLZOBLE-IZXXECCLSA-N -3 3 519.619 5.792 1 0 KKAFHL CCO[C@H](Cc1ccc(CC[C@@H](OC(=S)[N-]Cc2ccc(C(C)(C)C)cc2)c2ccccc2)cc1)C(=O)[O-] ZINC000028821999 561966596 /nfs/dbraw/zinc/96/65/96/561966596.db2.gz RJBMVGPWWMWGNI-FQLXRVMXSA-N -2 3 533.734 6.782 1 0 KKAFHL O=C([O-])c1ccc(CCCc2c3cc(Cl)ccc3n(C(c3ccccc3)c3ccccc3)c2CC[N-]S(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000029130600 562002702 /nfs/dbraw/zinc/00/27/02/562002702.db2.gz NAVPQFUKCFHYAR-UHFFFAOYSA-N -2 3 732.129 9.634 1 0 KKAFHL CC[C@H](CS[C@@H](CCc1ccccc1-c1nnn[n-]1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-] ZINC000036268454 562052561 /nfs/dbraw/zinc/05/25/61/562052561.db2.gz QVCMBMYBGUPCRP-OLILMLBXSA-N -2 3 588.133 7.165 1 0 KKAFHL CC[C@H](CS[C@@H](CCc1ccccc1-c1nn[n-]n1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-] ZINC000036268454 562052562 /nfs/dbraw/zinc/05/25/62/562052562.db2.gz QVCMBMYBGUPCRP-OLILMLBXSA-N -2 3 588.133 7.165 1 0 KKAFHL Cn1c2cc(SCCCn3cccc3)c([O-])cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)[N-]C1=O ZINC000040402237 562074685 /nfs/dbraw/zinc/07/46/85/562074685.db2.gz ZIGOOHUOLLLDNS-UHFFFAOYSA-N -2 3 516.022 6.225 1 0 KKAFHL COc1c([O-])c(C2(c3cc[nH]c3)CCCCC2)c2oc(-c3ccc([O-])cc3)cc(=O)c2c1OCCCO ZINC000103533282 560050841 /nfs/dbraw/zinc/05/08/41/560050841.db2.gz VEUXHNZQKZOMPJ-UHFFFAOYSA-N -2 3 504.559 5.005 1 0 biogenic,in-vitro KKAFHL COc1cc([O-])cc(O)c1C(=O)[C@H]1[C@H](C(=O)c2c(OC)cc([O-])cc2OC)[C@@H](c2ccccc2)[C@@H]1c1ccccc1 ZINC000095910654 560058515 /nfs/dbraw/zinc/05/85/15/560058515.db2.gz JDJRNSCWAMFVRC-TUXGATLDSA-N -2 3 554.595 5.708 1 0 biogenic,in-vitro KKAFHL COc1cc2c(c([O-])c1Oc1ccc(-c3cc(=O)c4c(O)c(C)c([O-])cc4o3)cc1)C(=O)C[C@H](c1ccc(O)cc1)O2 ZINC000085916151 560066380 /nfs/dbraw/zinc/06/63/80/560066380.db2.gz QNXAIIZZUIKOEY-HSZRJFAPSA-N -2 3 568.534 6.098 1 0 biogenic,in-vitro KKAFHL COc1cc2c(c([O-])c1Oc1ccc(-c3cc(=O)c4c([O-])c(C)c([O-])cc4o3)cc1)C(=O)C[C@H](c1ccc(O)cc1)O2 ZINC000085916151 560066382 /nfs/dbraw/zinc/06/63/82/560066382.db2.gz QNXAIIZZUIKOEY-HSZRJFAPSA-N -3 3 568.534 6.098 1 0 biogenic,in-vitro KKAFHL O=C1C[C@@H](c2ccc(O)cc2)Oc2cc([O-])c([C@@H]3C(=O)c4ccc([O-])cc4O[C@H]3c3ccc(O)cc3)c(O)c21 ZINC000085566539 560071656 /nfs/dbraw/zinc/07/16/56/560071656.db2.gz NKSQAMNUMKPFDM-OQTGDVNSSA-N -2 3 526.497 5.021 1 0 biogenic,in-vitro KKAFHL O=c1cc(-c2ccc(OCCOCCOc3ccc(-c4cc(=O)c5c([O-])cc([O-])cc5o4)cc3)cc2)oc2cc([O-])cc([O-])c12 ZINC000043543859 562649469 /nfs/dbraw/zinc/64/94/69/562649469.db2.gz NCPHSGYISUIGHP-UHFFFAOYSA-N -4 3 610.571 5.530 1 0 KKAFHL COc1ccc(C(=O)OC[C@@H]2Oc3ccc(-c4oc5cc([O-])cc([O-])c5c(=O)c4O)cc3O[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000049694773 562669764 /nfs/dbraw/zinc/66/97/64/562669764.db2.gz FDXPVIPIJRMEIA-DHIFEGFHSA-N -2 3 614.559 5.038 1 0 KKAFHL COc1cc([C@H]2Oc3cc(-c4oc5cc([O-])cc([O-])c5c(=O)c4O)ccc3O[C@H]2COC(=O)c2cccc(Cl)c2)ccc1O ZINC000049694831 562669824 /nfs/dbraw/zinc/66/98/24/562669824.db2.gz LJTPOGJBTKOYFA-FREGXXQWSA-N -2 3 618.978 5.683 1 0 KKAFHL COc1ccc(CC(=O)c2c(OC)cc(OC)c(Cc3c(OC)cc(OC)c(C(=O)Cc4ccc(OC)cc4)c3[O-])c2[O-])cc1 ZINC000071281721 562716728 /nfs/dbraw/zinc/71/67/28/562716728.db2.gz KALOGVDHEQOBMU-UHFFFAOYSA-N -2 3 616.663 5.591 1 0 KKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1F)C(=O)[O-] ZINC000071410412 562720162 /nfs/dbraw/zinc/72/01/62/562720162.db2.gz XQZQYDQNAHFFJL-CCQZMSTDSA-N -2 3 518.116 6.363 1 0 KKAFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@H](S(=O)(=O)[O-])[C@H]2C3=O ZINC000095559799 562762857 /nfs/dbraw/zinc/76/28/57/562762857.db2.gz VYZBIJXUFDJCGJ-LOCQHHKWSA-N -3 3 710.842 6.186 1 0 KKAFHL O=c1cc(C(CC2CC2)CC2CC2)oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1)C1CC1 ZINC000100831382 562808146 /nfs/dbraw/zinc/80/81/46/562808146.db2.gz KKGVSJKUAVTHHA-NDEPHWFRSA-N -2 3 537.653 6.511 1 0 KKAFHL O=c1oc(C(CC2CC2)CC2CC2)cc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1)C1CC1 ZINC000100831382 562808147 /nfs/dbraw/zinc/80/81/47/562808147.db2.gz KKGVSJKUAVTHHA-NDEPHWFRSA-N -2 3 537.653 6.511 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc(C(F)(F)F)cc3)c1)C1CC1)CCCCCC2 ZINC000101170143 562809607 /nfs/dbraw/zinc/80/96/07/562809607.db2.gz VKFZRZZTZMBOEB-XMMPIXPASA-N -2 3 547.595 6.366 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc(C(F)(F)F)cc3)c1)C1CC1)CCCCCC2 ZINC000101170143 562809608 /nfs/dbraw/zinc/80/96/08/562809608.db2.gz VKFZRZZTZMBOEB-XMMPIXPASA-N -2 3 547.595 6.366 1 0 KKAFHL O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc(C(F)(F)F)c(C(F)(F)F)c3)c1)C1CC1)CCCCCC2 ZINC000101173051 562809636 /nfs/dbraw/zinc/80/96/36/562809636.db2.gz GCJOKTSHIPTQAE-DEOSSOPVSA-N -2 3 615.592 7.385 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc(C(F)(F)F)c(C(F)(F)F)c3)c1)C1CC1)CCCCCC2 ZINC000101173051 562809637 /nfs/dbraw/zinc/80/96/37/562809637.db2.gz GCJOKTSHIPTQAE-DEOSSOPVSA-N -2 3 615.592 7.385 1 0 KKAFHL O=c1oc2c(c([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3cc(Cl)cc(Cl)c3)c1)C1CC1)CCCCCC2 ZINC000102186220 562812862 /nfs/dbraw/zinc/81/28/62/562812862.db2.gz MASKAPCMEHBWHG-DEOSSOPVSA-N -2 3 548.488 6.654 1 0 KKAFHL CCCCCC[C@@H](Sc1nc(Cl)cc([N-]c2nc(-c3ccccc3)c(-c3ccccc3)s2)n1)C(=O)[O-] ZINC000103250227 562820195 /nfs/dbraw/zinc/82/01/95/562820195.db2.gz QJZPYGUQBSNYNO-HXUWFJFHSA-N -2 3 539.126 8.180 1 0 KKAFHL COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6Cl)cc(=O)c-5c([O-])c4[O-])ccc3O[C@@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl ZINC000150537529 562844013 /nfs/dbraw/zinc/84/40/13/562844013.db2.gz XDGDPJLHUMZQBN-QLKHQFKLSA-N -2 3 884.505 8.402 1 0 KKAFHL COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6Cl)cc(=O)c-5c([O-])c4[O-])ccc3O[C@@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl ZINC000150537532 562844018 /nfs/dbraw/zinc/84/40/18/562844018.db2.gz XDGDPJLHUMZQBN-IKCXEYKWSA-N -2 3 884.505 8.402 1 0 KKAFHL O=C(CCCCCCCCC(=O)n1c(=O)cc([O-])n(-c2ccc(Cl)cc2)c1=S)n1c(=O)cc([O-])n(-c2ccc(Cl)cc2)c1=S ZINC000150540470 562844182 /nfs/dbraw/zinc/84/41/82/562844182.db2.gz STSAJZCIMHHDPW-UHFFFAOYSA-N -2 3 675.616 5.568 1 0 KKAFHL O=C(Nc1ccc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1)Nc1ccc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1 ZINC000150597386 562846794 /nfs/dbraw/zinc/84/67/94/562846794.db2.gz XRPBEKWARWRXPC-UHFFFAOYSA-N -2 3 738.800 6.781 1 0 KKAFHL CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(OC(C)C)cc3)C2=O)c([O-])c1 ZINC000164849806 562849761 /nfs/dbraw/zinc/84/97/61/562849761.db2.gz CINWDGRLSZBYBJ-SSEXGKCCSA-N -2 3 682.614 6.886 1 0 KKAFHL O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CCN(CCOc4cc([O-])c5c(=O)c(-c6ccc(O)cc6)coc5c4)CC3)c(F)cc2c1=O ZINC000169337465 562860104 /nfs/dbraw/zinc/86/01/04/562860104.db2.gz ODJGPGMCSRPBJU-UHFFFAOYSA-N -2 3 681.648 5.353 1 0 KKAFHL CC(C)[C@@H](NC(=O)[C@@H]([N-]C(=O)C(F)(F)F)C(C)C)C(=O)[N-][C@@H](C)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl ZINC000195452620 562871921 /nfs/dbraw/zinc/87/19/21/562871921.db2.gz NBEXCWSOFZSABN-SVGYWBMUSA-N -2 3 631.690 5.208 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(-[n+]5ccccc5)c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299841365 562888864 /nfs/dbraw/zinc/88/88/64/562888864.db2.gz ZLHIFQOJNDSGIX-VBSMTXKKSA-O -2 3 775.872 5.031 1 0 KKAFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@H]1O[C@]12C3=O ZINC000299854217 562891317 /nfs/dbraw/zinc/89/13/17/562891317.db2.gz WCBINTABDRSBOM-OTKHSYCZSA-N -2 3 644.761 6.451 1 0 KKAFHL COc1ccc(Cn2c(-c3ccccc3[O-])nn(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)c2=S)cc1 ZINC000299868251 562895041 /nfs/dbraw/zinc/89/50/41/562895041.db2.gz ZKVSNCWZCXEQCH-UHFFFAOYSA-N -2 3 656.740 5.110 1 0 KKAFHL Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(CN3CCOCC3)c2)C(=O)c2cc(Cl)c([O-])cc2[O-])cc1 ZINC000653668889 562906056 /nfs/dbraw/zinc/90/60/56/562906056.db2.gz RQHVRWVZEKQIMD-UHFFFAOYSA-N -2 3 579.484 5.849 1 0 KKAFHL O=C(c1cc(Cl)c([O-])cc1[O-])N(Cc1ccsc1)c1ccc(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 ZINC000653672869 562906198 /nfs/dbraw/zinc/90/61/98/562906198.db2.gz NLBKVSLVHOSWSG-UHFFFAOYSA-N -2 3 605.137 6.805 1 0 KKAFHL COc1cc([C@H]2Oc3cc(-c4oc5cc([O-])cc([O-])c5c(=O)c4OCc4ccccc4)ccc3O[C@@H]2CO)ccc1O ZINC000653882180 562916831 /nfs/dbraw/zinc/91/68/31/562916831.db2.gz XIHVOTSIELYODN-POURPWNDSA-N -2 3 570.550 5.038 1 0 KKAFHL Cc1cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](CO)[C@](O)(CCC(C)C)[C@H](O)[C@H]3O)c2c([O-])c1C(=O)CCc1ccccc1CCc1ccccc1 ZINC000085511593 565135174 /nfs/dbraw/zinc/13/51/74/565135174.db2.gz CPQMQPCZCBEJKR-MJDFFKEYSA-N -2 3 686.798 5.138 1 0 biogenic,in-vitro KKAFHL CCC1C=C(c2cccc(CCc3c([O-])c(OC)c(OCC[C@@H](O)C=Cc4ccccc4)c4c(=O)cc(-c5ccc([O-])cc5)oc34)c2)C=N1 ZINC000150350057 565202584 /nfs/dbraw/zinc/20/25/84/565202584.db2.gz NHDJZXAKSJDLAY-FFCRAILESA-N -2 3 656.755 7.852 1 0 biogenic,in-vitro KKAFHL Cc1c2c(cc3c1[C@H]1C=C(C)C[C@]4(C)c5c(oc6cc(CO)cc([O-])c65)C(=O)[C@@](O)(O3)[C@H]14)oc1cc(CO)cc([O-])c12 ZINC000230066849 571852803 /nfs/dbraw/zinc/85/28/03/571852803.db2.gz XVQCWVVYGNETPD-INRBVUADSA-N -2 3 568.578 5.321 1 0 endogenous,in-man KKAFHL CC[C@H](O)COc1cc([O-])cc2oc(-c3cc(Cc4ccccc4)c([O-])c(CC(C)C)c3)c(O)c(=O)c12 ZINC000085569413 291946988 /nfs/dbraw/zinc/94/69/88/291946988.db2.gz HNHBGJCPYRGBEL-QFIPXVFZSA-N -2 3 504.579 5.516 1 0 biogenic,in-vitro KKAFHL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5cccc([O-])c5)n(-c5ccc(Cl)cc5Cl)c4=S)CC3)c(F)cc2c1=O ZINC000095595354 407371306 /nfs/dbraw/zinc/37/13/06/407371306.db2.gz JFOWQLCNJLVZLD-UHFFFAOYSA-N -2 3 681.577 6.349 1 0 KKAFHL COc1ccc([C@H]2Oc3cc([O-])cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc([O-])cc3O[C@@H]2c2ccc(OC)cc2)cc1 ZINC000017434110 553596035 /nfs/dbraw/zinc/59/60/35/553596035.db2.gz BTCICADMSGBCKA-QWWQXMGCSA-N -2 3 570.550 5.092 3 0 KKAFHL COc1c(CC=C(C)C)c(O)c([C@H](CC(C)C)c2c3c(c(O)c(C(C)=O)c2[O-])C[C@@H](C(C)(C)O)O3)c([O-])c1C(C)=O ZINC000001660718 561679103 /nfs/dbraw/zinc/67/91/03/561679103.db2.gz OUNVYFMBWBYCMV-FPOVZHCZSA-N -2 3 570.679 5.684 1 0 KKAFHL CCCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)[O-])C1 ZINC000003929838 561687095 /nfs/dbraw/zinc/68/70/95/561687095.db2.gz KWTJDPDMNWYGMB-UMSFTDKQSA-N -2 3 672.790 6.675 1 0 KKAFHL CCCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)[O-])C1 ZINC000003929838 561687097 /nfs/dbraw/zinc/68/70/97/561687097.db2.gz KWTJDPDMNWYGMB-UMSFTDKQSA-N -2 3 672.790 6.675 1 0 KKAFHL CCCCCC(=O)Cc1cc([O-])cc(O)c1C(=O)Oc1cc(CC(=O)CCCCC)c(C(=O)[O-])c(OC)c1 ZINC000004165719 561693982 /nfs/dbraw/zinc/69/39/82/561693982.db2.gz DGXLEDCXMIJNPJ-UHFFFAOYSA-N -2 3 528.598 5.408 3 0 in-vitro KKAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1[C@](C)(OC(=O)OCC)c1ccc(Cc2ccccc2-c2nnn[n-]2)cc1 ZINC000004213081 561694221 /nfs/dbraw/zinc/69/42/21/561694221.db2.gz AURIMXYPFAHNPS-HHHXNRCGSA-N -2 3 553.019 5.242 1 0 in-man KKAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1[C@](C)(OC(=O)OCC)c1ccc(Cc2ccccc2-c2nn[n-]n2)cc1 ZINC000004213081 561694222 /nfs/dbraw/zinc/69/42/22/561694222.db2.gz AURIMXYPFAHNPS-HHHXNRCGSA-N -2 3 553.019 5.242 1 0 in-man KKAFHL O=C([O-])[C@H](Cc1ccc2c(c1)oc1ccccc12)N[C@H](CCc1cccc2ccccc21)P(=O)([O-])[O-] ZINC000013805031 561731331 /nfs/dbraw/zinc/73/13/31/561731331.db2.gz RBOBZHFYMPJNHQ-IGKIAQTJSA-N -3 3 503.491 5.461 1 0 KKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c([O-])[n-]c3ccc(-c4cc5ccccc5s4)cc3c2=O)cc1 ZINC000026005574 561765485 /nfs/dbraw/zinc/76/54/85/561765485.db2.gz SBPRVIIGLBVMMX-UHFFFAOYSA-N -3 3 570.667 7.584 1 0 KKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(-c4cc5ccccc5s4)cc3c2[O-])cc1 ZINC000026005574 561765487 /nfs/dbraw/zinc/76/54/87/561765487.db2.gz SBPRVIIGLBVMMX-UHFFFAOYSA-N -2 3 570.667 7.584 1 0 KKAFHL CCCNC(=O)Nc1cccc(-c2ccc(C[C@H]([N-]S(=O)(=O)c3ccc(Cl)cc3C(F)(F)F)C(=O)[O-])cc2)c1 ZINC000026015708 561766219 /nfs/dbraw/zinc/76/62/19/561766219.db2.gz RIKXIKPWCMJSDI-QFIPXVFZSA-N -2 3 584.016 5.532 1 0 KKAFHL CCCc1nc(CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026295582 561781506 /nfs/dbraw/zinc/78/15/06/561781506.db2.gz KZFCMBIWPRAQDF-UHFFFAOYSA-N -2 3 680.813 5.906 1 0 KKAFHL CCCc1nc(CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026295582 561781508 /nfs/dbraw/zinc/78/15/08/561781508.db2.gz KZFCMBIWPRAQDF-UHFFFAOYSA-N -2 3 680.813 5.906 1 0 KKAFHL CCCC[C@H](CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)[O-])cc3OCCCc3nnn[n-]3)c2c1 ZINC000026497601 561794577 /nfs/dbraw/zinc/79/45/77/561794577.db2.gz QHJPAUGGHJGDNY-IBGZPJMESA-N -2 3 518.618 5.067 1 0 KKAFHL CCCC[C@H](CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)[O-])cc3OCCCc3nn[n-]n3)c2c1 ZINC000026497601 561794579 /nfs/dbraw/zinc/79/45/79/561794579.db2.gz QHJPAUGGHJGDNY-IBGZPJMESA-N -2 3 518.618 5.067 1 0 KKAFHL CC(C)=CCC[C@H](C)[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(CP(=O)([O-])[O-])cc1 ZINC000026674756 561813652 /nfs/dbraw/zinc/81/36/52/561813652.db2.gz LJZUIVDUKOZJED-JHOBJCJYSA-N -2 3 598.677 5.935 1 0 KKAFHL CC(C)=CCC[C@@H](C)[C@@H](C(=O)NC1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(CP(=O)([O-])[O-])cc1 ZINC000026734213 561817176 /nfs/dbraw/zinc/81/71/76/561817176.db2.gz UZLGCGLUDIIKAU-GOXGLGGOSA-N -2 3 607.732 6.731 1 0 KKAFHL [O-]c1cc(Br)c(Br)c(Br)c1Oc1cc(Br)cc(Br)c1[O-] ZINC000027562871 561871189 /nfs/dbraw/zinc/87/11/89/561871189.db2.gz WMMMSBGZKIDZDQ-UHFFFAOYSA-N -2 3 596.689 6.703 1 0 KKAFHL CN(CC(=O)NCC(c1ccccc1)c1ccccc1)C(=O)c1cc2ccccc2cc1C(=O)[C@H](c1cccc2ccccc21)P(=O)([O-])[O-] ZINC000027870131 561888235 /nfs/dbraw/zinc/88/82/35/561888235.db2.gz QGEKWHBUGJDNRH-KDXMTYKHSA-N -2 3 670.702 7.115 1 0 KKAFHL CN(CC(=O)NCCc1ccccc1)C(=O)c1cc2ccccc2cc1C(=O)[C@@H](c1cccc2ccccc21)P(=O)([O-])[O-] ZINC000027874211 561888479 /nfs/dbraw/zinc/88/84/79/561888479.db2.gz SRLCKFGMOQLAKE-MGBGTMOVSA-N -2 3 594.604 5.526 1 0 KKAFHL Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N=C(c2ccc(C(=O)[O-])cc2)c2cc4c(cc2N3C)C(C)(C)CCC4(C)C)cc1 ZINC000028824164 561969109 /nfs/dbraw/zinc/96/91/09/561969109.db2.gz CGUNKSWFFNINCY-UHFFFAOYSA-N -2 3 607.776 8.093 1 0 KKAFHL O=C([O-])c1ccc(CCCc2c3cc(Cl)ccc3n(C(c3ccccc3)c3ccccc3)c2CC[N-]S(=O)(=O)c2ccccc2F)cc1 ZINC000029131210 562002811 /nfs/dbraw/zinc/00/28/11/562002811.db2.gz BSJVPHUZDUJPJJ-UHFFFAOYSA-N -2 3 681.229 8.466 1 0 KKAFHL CCCCOc1c(OC)cc(CN(CCN(Cc2cc(OC)c(OCCCC)c(OC)c2)C(=O)[O-])CC(=O)[O-])cc1OC ZINC000029218075 562006859 /nfs/dbraw/zinc/00/68/59/562006859.db2.gz LBFUTBPRUQXSAW-UHFFFAOYSA-N -2 3 606.713 5.146 1 0 KKAFHL CC[C@@](C)(c1cc(Br)c([O-])c(Br)c1)[C@H](CCCCO)c1ccc([O-])c(Br)c1 ZINC000029332786 562013973 /nfs/dbraw/zinc/01/39/73/562013973.db2.gz GKYMIMICPDQPRZ-VFNWGFHPSA-N -2 3 565.140 6.999 1 0 KKAFHL CCC1C=C(c2cccc([C@H](COC)Cc3c([O-])c(OC)c(OCCCO)c4c(=O)cc(-c5ccc([O-])cc5)oc34)c2)C=N1 ZINC000103533139 560050924 /nfs/dbraw/zinc/05/09/24/560050924.db2.gz IYORZYOHUUKIDT-VWLOTQADSA-N -2 3 598.672 5.957 1 0 biogenic,in-vitro KKAFHL CC(C)=CCC/C(C)=C/Cc1c(=O)c2c([O-])c(CC=C(C)C)c3c(c2oc1-c1ccc(O)cc1[O-])C=CC(C)(C)O3 ZINC000085739873 560066806 /nfs/dbraw/zinc/06/68/06/560066806.db2.gz MXUVULSNGAUYDB-WSDLNYQXSA-N -2 3 556.699 8.505 1 0 biogenic,in-vitro KKAFHL [O-]c1c(Br)cc(Br)cc1Oc1c([O-])c(Br)cc(Br)c1Br ZINC000043066046 562645351 /nfs/dbraw/zinc/64/53/51/562645351.db2.gz QJOJMIGBIPHDPW-UHFFFAOYSA-N -2 3 596.689 6.703 1 0 KKAFHL COc1ccc(C(=O)OC[C@H]2Oc3ccc(-c4oc5cc([O-])cc([O-])c5c(=O)c4O)cc3O[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000049694774 562669759 /nfs/dbraw/zinc/66/97/59/562669759.db2.gz FDXPVIPIJRMEIA-DLFZDVPBSA-N -2 3 614.559 5.038 1 0 KKAFHL COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC=C(C)C)cc(=O)c-5c([O-])c4[O-])ccc3O[C@@H]2CO)ccc1OCC=C(C)C ZINC000049694818 562669818 /nfs/dbraw/zinc/66/98/18/562669818.db2.gz IFEIUFUMDATZMQ-HKFHRXRESA-N -2 3 616.663 6.443 1 0 KKAFHL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc2ccc(NC(=O)Nc3ccc4ccc(S(=O)(=O)[N-]c5ccccc5C(=O)[O-])cc4c3)cc2c1 ZINC000049833164 562687558 /nfs/dbraw/zinc/68/75/58/562687558.db2.gz RHGUJIIOUPOUOF-UHFFFAOYSA-N -4 3 710.746 6.635 1 0 KKAFHL O=c1cc(-c2ccc(OCCOCCOCCOCCOc3ccc(-c4cc(=O)c5c([O-])cc([O-])cc5o4)cc3)cc2)oc2cc([O-])cc([O-])c12 ZINC000049942254 562695380 /nfs/dbraw/zinc/69/53/80/562695380.db2.gz VEVFLFVBUYKEOX-UHFFFAOYSA-N -4 3 698.677 5.563 1 0 KKAFHL [O-]c1c(Cl)c(Cl)c([O-])c(-c2cnc(-c3ncc(-c4c([O-])c(Cl)c(Cl)c([O-])c4Cl)s3)s2)c1Cl ZINC000073387899 562738506 /nfs/dbraw/zinc/73/85/06/562738506.db2.gz ZQCFBQTZZBNDAX-UHFFFAOYSA-N -4 3 591.108 8.343 1 0 KKAFHL CC(C)[C@@H]([N-]C(=O)C(F)(F)F)C(=O)N[C@H](C(=O)[N-][C@@H](C)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(C)C ZINC000082186166 562742391 /nfs/dbraw/zinc/74/23/91/562742391.db2.gz NBEXCWSOFZSABN-UFTIBIJLSA-N -2 3 631.690 5.208 1 0 KKAFHL COc1ccc(NC(=O)COc2cc(=O)c3c([O-])c([O-])c(-c4ccc5c(c4)O[C@H](c4ccc(OCC(=O)Nc6ccc(OC)cc6)c(OC)c4)[C@@H](CO)O5)oc-3c2)cc1 ZINC000095536772 562754142 /nfs/dbraw/zinc/75/41/42/562754142.db2.gz KISBLJIONNDZHV-CBZWEFONSA-N -2 3 806.777 5.805 1 0 KKAFHL COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6)cc(=O)c-5c([O-])c4[O-])ccc3O[C@@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000095536766 562754147 /nfs/dbraw/zinc/75/41/47/562754147.db2.gz VVMJPLHVXLEJDP-QLKHQFKLSA-N -2 3 815.615 7.095 1 0 KKAFHL O=c1cc(-c2ccc(OCCOCCOCCOCCOCCOCCOc3ccc(-c4cc(=O)c5c([O-])cc([O-])cc5o4)cc3)cc2)oc2cc([O-])cc([O-])c12 ZINC000095538104 562754504 /nfs/dbraw/zinc/75/45/04/562754504.db2.gz PKRZBHTWGZWVKP-UHFFFAOYSA-N -4 3 786.783 5.597 1 0 KKAFHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc3ccc(N4CCN(c5ccc6ccc(S(=O)(=O)[N-]c7ccc(Cl)c(C(=O)[O-])c7)cc6c5)C4=O)cc3c2)ccc1Cl ZINC000095541488 562756128 /nfs/dbraw/zinc/75/61/28/562756128.db2.gz WNWOCDXBUISIGV-UHFFFAOYSA-N -4 3 805.674 7.744 1 0 KKAFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@@H](O)[C@@]2(O)C3=O ZINC000096903675 562797970 /nfs/dbraw/zinc/79/79/70/562797970.db2.gz DDHIBLNIKXAEPQ-CPJVLVDOSA-N -2 3 662.776 5.405 1 0 KKAFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@H](O)[C@@]2(O)C3=O ZINC000096903674 562797999 /nfs/dbraw/zinc/79/79/99/562797999.db2.gz DDHIBLNIKXAEPQ-BBNYQJGOSA-N -2 3 662.776 5.405 1 0 KKAFHL O=c1cc(C(CC2CC2)CC2CC2)oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1)C1CC1 ZINC000100831384 562808167 /nfs/dbraw/zinc/80/81/67/562808167.db2.gz KKGVSJKUAVTHHA-MUUNZHRXSA-N -2 3 537.653 6.511 1 0 KKAFHL O=c1oc(C(CC2CC2)CC2CC2)cc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1)C1CC1 ZINC000100831384 562808168 /nfs/dbraw/zinc/80/81/68/562808168.db2.gz KKGVSJKUAVTHHA-MUUNZHRXSA-N -2 3 537.653 6.511 1 0 KKAFHL CC(C)(C(=O)[O-])c1cc(-c2cc3c(N)[nH]ccc-3n2)c([O-])c(-c2cccc(CNC(=O)Nc3c(F)cccc3F)c2)c1 ZINC000101043505 562808886 /nfs/dbraw/zinc/80/88/86/562808886.db2.gz KGPHQSIUJOQCDS-UHFFFAOYSA-N -2 3 571.584 6.098 1 0 KKAFHL O=c1[n-]c(=S)[nH]c2c1[C@H](c1ccc(Cl)cc1)Nc1cc3c(cc1-2)N[C@@H](c1ccc(Cl)cc1)c1c(=O)[n-]c(=S)[nH]c1-3 ZINC000103130393 562814404 /nfs/dbraw/zinc/81/44/04/562814404.db2.gz UZKFGDLSBXKHRI-VXKWHMMOSA-N -2 3 605.532 6.849 1 0 KKAFHL C[C@](N)(COP(=O)([O-])[O-])c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)cs1 ZINC000103238254 562819123 /nfs/dbraw/zinc/81/91/23/562819123.db2.gz FHWBNBVOHYUEOO-VWLOTQADSA-N -2 3 564.522 6.358 1 0 KKAFHL O=C(c1ccc(-c2cccc([N-]S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)c2)s1)c1cccc([O-])c1 ZINC000112973965 562826143 /nfs/dbraw/zinc/82/61/43/562826143.db2.gz XWQJIOXGIDGOCX-UHFFFAOYSA-N -2 3 598.418 6.814 1 0 KKAFHL CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCN2C(=O)N[C@@](C)(c3ccc(OC(C)C)cc3)C2=O)c([O-])c1 ZINC000164845317 562849793 /nfs/dbraw/zinc/84/97/93/562849793.db2.gz FCPBHZWBYHJLGZ-PMERELPUSA-N -2 3 668.631 7.246 1 0 KKAFHL Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(-n2ccc3c2cccc3-c2ccc(C(F)(F)F)cc2)c1 ZINC000169307540 562853830 /nfs/dbraw/zinc/85/38/30/562853830.db2.gz OBNQLONEQWXJHL-UHFFFAOYSA-N -2 3 566.557 6.829 1 0 KKAFHL C[C@]1(CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)[N-]c2ccccc2F)C2CC2)C1=O ZINC000299825239 562883500 /nfs/dbraw/zinc/88/35/00/562883500.db2.gz DVURLPFIKHWWLX-KWERBVPJSA-N -2 3 633.569 6.891 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(OCC(=O)NC(C)(C)C)cc(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299829135 562884718 /nfs/dbraw/zinc/88/47/18/562884718.db2.gz KONKKPPEUAHNDJ-VFAOFISMSA-N -2 3 810.938 5.342 1 0 KKAFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(C5SCCS5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000299844206 562889221 /nfs/dbraw/zinc/88/92/21/562889221.db2.gz GCEUDIONNAAMRI-XGOZVWLMSA-N -2 3 801.977 6.233 1 0 KKAFHL O=C(c1cc(Cl)c([O-])cc1[O-])N(Cc1ccsc1)c1ccc(-c2ccc(S(=O)(=O)NCc3cccnc3)cc2)cc1 ZINC000653682381 562906385 /nfs/dbraw/zinc/90/63/85/562906385.db2.gz DBIIWTFQIDNGDF-UHFFFAOYSA-N -2 3 606.125 6.200 1 0 KKAFHL Cc1cc(S(=O)(=O)NCc2ccccc2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2cc(Cl)c([O-])cc2[O-])cc1 ZINC000653686448 562906497 /nfs/dbraw/zinc/90/64/97/562906497.db2.gz DRQRKIMSCOIOQO-UHFFFAOYSA-N -2 3 620.152 6.509 1 0 KKAFHL CCCCCCOc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653706050 562907764 /nfs/dbraw/zinc/90/77/64/562907764.db2.gz WXSGYQCPUMNSNE-YZNIXAGQSA-N -2 3 564.587 5.418 1 0 KKAFHL CCCCCCOc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653706047 562907775 /nfs/dbraw/zinc/90/77/75/562907775.db2.gz WXSGYQCPUMNSNE-FREGXXQWSA-N -2 3 564.587 5.418 1 0 KKAFHL COc1ccc(CN(C)C(=O)c2ccc(N(Cc3cccnc3)C(=O)c3cc(Cl)c([O-])cc3[O-])cc2)cc1 ZINC000653764977 562911589 /nfs/dbraw/zinc/91/15/89/562911589.db2.gz GNGPZDUCRHGMSX-UHFFFAOYSA-N -2 3 531.996 5.274 1 0 KKAFHL