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@@H](OC(C)=O)c1cc(=O)oc2c(C(=O)[C@@H](C)CC)c([O-])c(C/C=C(\C)CCC=C(C)C)c([O-])c12 ZINC000014718755 291583890 /nfs/dbraw/zinc/58/38/90/291583890.db2.gz UTENTZJIWUVVPY-KRVUPIIZSA-N -2 3 498.616 6.682 40 0 biogenic,in-vitro JKABHL CC[C@H](C)C(=O)c1c([O-])c(C/C=C(\C)CCC=C(C)C)c([O-])c2c([C@H](CC)OC(C)=O)cc(=O)oc12 ZINC000014718758 291583901 /nfs/dbraw/zinc/58/39/01/291583901.db2.gz UTENTZJIWUVVPY-HTIMNMIVSA-N -2 3 498.616 6.682 40 0 biogenic,in-vitro JKABHL Cc1cccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)c1 ZINC000020493605 524692482 /nfs/dbraw/zinc/69/24/82/524692482.db2.gz SOTTYXYDTPJVBF-UHFFFAOYSA-N -2 3 494.594 5.389 40 0 JKABHL Cc1ccc(-c2n[n-]c3c2[C@H](c2ccc(Cl)cc2Cl)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000002746190 554324040 /nfs/dbraw/zinc/32/40/40/554324040.db2.gz MRRWVMUPDVTIIM-QHCPKHFHSA-N -2 3 478.335 6.140 40 0 JKABHL Cc1ccc(-c2[n-]nc3c2[C@H](c2ccc(Cl)cc2Cl)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000002746190 554324041 /nfs/dbraw/zinc/32/40/41/554324041.db2.gz MRRWVMUPDVTIIM-QHCPKHFHSA-N -2 3 478.335 6.140 40 0 JKABHL [O-]c1cc(Br)ccc1-c1nc2sc(-c3ccc(Br)cc3[O-])nc2s1 ZINC000008893371 554782230 /nfs/dbraw/zinc/78/22/30/554782230.db2.gz LUOZRVKSOMJVBN-UHFFFAOYSA-N -2 3 484.194 6.023 40 0 JKABHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2)c(C)c1 ZINC000013679453 555571317 /nfs/dbraw/zinc/57/13/17/555571317.db2.gz GCQHCTVFVASTAO-UHFFFAOYSA-N -2 3 499.441 5.353 40 0 JKABHL O=S(=O)([N-]c1ccc(F)cc1)c1ccc([N-]S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000020043990 555615355 /nfs/dbraw/zinc/61/53/55/555615355.db2.gz YWLHPKKBFWDNHW-UHFFFAOYSA-N -2 3 498.557 5.220 40 0 JKABHL Cc1cccc(C)c1[N-]S(=O)(=O)c1cccc2c1cccc2S(=O)(=O)[N-]c1c(C)cccc1C ZINC000027529488 556290594 /nfs/dbraw/zinc/29/05/94/556290594.db2.gz OVLOKVKJZPDNOO-UHFFFAOYSA-N -2 3 494.638 5.675 40 0 JKABHL O=P([O-])([O-])[C@H](NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1 ZINC000027987277 556310999 /nfs/dbraw/zinc/31/09/99/556310999.db2.gz JNJYLQHGKLUTIX-LJAQVGFWSA-N -2 3 495.519 6.172 40 0 JKABHL Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(SCC(=O)c4ccc([O-])cc4)sc3c2)cc1 ZINC000059417596 569602801 /nfs/dbraw/zinc/60/28/01/569602801.db2.gz RJSVGZVDNLBUMU-UHFFFAOYSA-N -2 3 470.597 5.086 40 0 JKABHL CCOc1ccc([C@H]2c3c(-c4ccc(C)cc4)n[n-]c3C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000035147355 569675886 /nfs/dbraw/zinc/67/58/86/569675886.db2.gz IIBJFJMWXVGUMN-VWLOTQADSA-N -2 3 453.498 5.232 40 0 JKABHL CCOc1ccc([C@H]2c3c(n[n-]c3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000035147355 569675888 /nfs/dbraw/zinc/67/58/88/569675888.db2.gz IIBJFJMWXVGUMN-VWLOTQADSA-N -2 3 453.498 5.232 40 0 JKABHL Cc1ccc(-c2n[n-]c3c2[C@H](c2ccc(C(C)(C)C)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000035147336 569676051 /nfs/dbraw/zinc/67/60/51/569676051.db2.gz QFLKGIWUAGWSLX-SANMLTNESA-N -2 3 465.553 6.131 40 0 JKABHL Cc1ccc(-c2[n-]nc3c2[C@H](c2ccc(C(C)(C)C)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000035147336 569676052 /nfs/dbraw/zinc/67/60/52/569676052.db2.gz QFLKGIWUAGWSLX-SANMLTNESA-N -2 3 465.553 6.131 40 0 JKABHL O=C(N/C=C\c1cc(Cl)cc(Cl)c1)[C@@H](c1csc2ccc(Cl)cc21)P(=O)([O-])[O-] ZINC000071602554 569697183 /nfs/dbraw/zinc/69/71/83/569697183.db2.gz AAWWTPVQFZNTEM-CWIOURORSA-N -2 3 476.705 5.867 40 0 JKABHL Cc1ccc(CN2C(=O)S/C(=C\c3cc(Br)c([O-])c(Br)c3[O-])C2=O)cc1 ZINC000106704295 569854890 /nfs/dbraw/zinc/85/48/90/569854890.db2.gz KZUYAPBNORFPIY-QPEQYQDCSA-N -2 3 499.180 5.168 40 0 JKABHL Cc1cc(C(=O)[O-])ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])o1 ZINC000224619523 569951053 /nfs/dbraw/zinc/95/10/53/569951053.db2.gz FCEIZCUQYAXAEK-RPWUZVMVSA-N -2 3 471.538 5.231 40 0 JKABHL O=C([O-])c1ccc(Cl)c(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3[O-])o2)c1 ZINC000224619973 569951093 /nfs/dbraw/zinc/95/10/93/569951093.db2.gz ITTHWWWZMNWDEM-PKTZIBPZSA-N -2 3 491.956 5.576 40 0 JKABHL O=C([O-])c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])cc1 ZINC000224878843 569961463 /nfs/dbraw/zinc/96/14/63/569961463.db2.gz ZMJXCLFNFYNEBW-DHIUTWEWSA-N -2 3 490.972 5.107 40 0 JKABHL O=C([O-])c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c1 ZINC000224878780 569961519 /nfs/dbraw/zinc/96/15/19/569961519.db2.gz OUPSKFBLJWJXTA-GOTSBHOMSA-N -2 3 490.972 5.107 40 0 JKABHL O=C([O-])c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])o1 ZINC000224881631 569961719 /nfs/dbraw/zinc/96/17/19/569961719.db2.gz FONLLKZOHIIMFS-PKTZIBPZSA-N -2 3 491.956 5.576 40 0 JKABHL CCc1nc(SC(=Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408630514 569982283 /nfs/dbraw/zinc/98/22/83/569982283.db2.gz AWCSQJMSUMHTIF-OCKHKDLRSA-N -2 3 473.385 5.895 40 0 JKABHL CCc1nc(SC(=Cc2cc(Br)c(Sc3ccccc3)o2)C(=O)[O-])n[n-]1 ZINC000408630545 569982351 /nfs/dbraw/zinc/98/23/51/569982351.db2.gz BJQGOVSTUKGMLH-LCYFTJDESA-N -2 3 452.355 5.092 40 0 JKABHL CCCc1nc(SC(=Cc2cc(Cl)ccc2OCc2ccccc2Cl)C(=O)[O-])n[n-]1 ZINC000408630930 569982614 /nfs/dbraw/zinc/98/26/14/569982614.db2.gz DSIOWKQCJJSZPY-WQRHYEAKSA-N -2 3 464.374 5.861 40 0 JKABHL CCCc1nc(SC(=Cc2c(C)n(Cc3ccc(F)cc3)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408631365 569982962 /nfs/dbraw/zinc/98/29/62/569982962.db2.gz HYKCYLKVKYJWIH-BKUYFWCQSA-N -2 3 450.539 5.426 40 0 JKABHL CCc1nc(SC(=Cc2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408631428 569982996 /nfs/dbraw/zinc/98/29/96/569982996.db2.gz ITKCLVHZRRLMQI-JAIQZWGSSA-N -2 3 487.412 6.203 40 0 JKABHL CCc1nc(SC(=Cc2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408631939 569983321 /nfs/dbraw/zinc/98/33/21/569983321.db2.gz NKSKXUVMEXDUPC-NDENLUEZSA-N -2 3 452.967 5.550 40 0 JKABHL CCCc1nc(SC(=Cc2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408632281 569983616 /nfs/dbraw/zinc/98/36/16/569983616.db2.gz PPZGGLDTDJCNFE-JAIQZWGSSA-N -2 3 487.412 6.285 40 0 JKABHL CCc1nc(SC(=Cc2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408632800 569983965 /nfs/dbraw/zinc/98/39/65/569983965.db2.gz SVGKBUVLLLKSTA-ZDLGFXPLSA-N -2 3 480.373 5.479 40 0 JKABHL CCCc1nc(SC(=Cc2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)[O-])n[n-]1 ZINC000408632870 569983993 /nfs/dbraw/zinc/98/39/93/569983993.db2.gz UMRXYMRDVDKHOW-ZDLGFXPLSA-N -2 3 464.374 5.861 40 0 JKABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3c(C)cccc3C)cc2)cc1C(C)C ZINC000408694950 570017419 /nfs/dbraw/zinc/01/74/19/570017419.db2.gz LAPUUKXEBMWPHO-UHFFFAOYSA-N -2 3 488.631 5.037 40 0 JKABHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Oc3ccc(Cl)cc3Cl)cc2)ccc1Cl ZINC000226856423 570039086 /nfs/dbraw/zinc/03/90/86/570039086.db2.gz FKWLWJVVKKRTMS-UHFFFAOYSA-N -2 3 472.733 5.938 40 0 JKABHL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Oc2ccc(Cl)cc2Cl)cc1 ZINC000226857707 570039094 /nfs/dbraw/zinc/03/90/94/570039094.db2.gz ZBPPKTOAAJCIAA-UHFFFAOYSA-N -2 3 452.315 5.593 40 0 JKABHL COc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCCC4)cc(I)c1[O-] ZINC000408992498 570094490 /nfs/dbraw/zinc/09/44/90/570094490.db2.gz TTZDANZAYNAVIH-UHFFFAOYSA-N -2 3 482.343 5.042 40 0 JKABHL COc1cc(Br)c(Br)c(-c2nc3sc4c(c3c(=O)[n-]2)CCCC4)c1[O-] ZINC000409253741 570186492 /nfs/dbraw/zinc/18/64/92/570186492.db2.gz GNMZPIISCNSEEF-UHFFFAOYSA-N -2 3 486.185 5.182 40 0 JKABHL C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c([O-])c2C(=O)O1)[C@@H](c1ccc(C(=O)[O-])cc1)CC(=O)O3 ZINC000085877580 526238779 /nfs/dbraw/zinc/23/87/79/526238779.db2.gz PXLRZTWYETUUBN-JENHHNONSA-N -2 3 492.524 5.013 40 0 JKABHL O=S(=O)([N-]c1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000044900940 527254141 /nfs/dbraw/zinc/25/41/41/527254141.db2.gz BKCNKZKMRSKVDD-UHFFFAOYSA-N -2 3 480.567 5.081 40 0 JKABHL Cc1cnc(NCCCCCCNc2ncc(C)c(-c3ccccc3[O-])n2)nc1-c1ccccc1[O-] ZINC000001572695 553978849 /nfs/dbraw/zinc/97/88/49/553978849.db2.gz MHKOQSUVZXBGDQ-UHFFFAOYSA-N -2 3 484.604 5.713 40 0 JKABHL CC(C)(C)c1ccc([O-])c(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)ccc3[O-])c2O)c1 ZINC000001624071 553980803 /nfs/dbraw/zinc/98/08/03/553980803.db2.gz CZXDXDAKWOMNKB-UHFFFAOYSA-N -2 3 474.685 7.878 40 0 JKABHL O=C(CSc1nc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2s1)c1ccc([O-])cc1 ZINC000059417598 569602808 /nfs/dbraw/zinc/60/28/08/569602808.db2.gz ZVLSCMWVKZTSPJ-UHFFFAOYSA-N -2 3 491.015 5.431 40 0 JKABHL C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c([O-])c2C(=O)O1)[C@H](c1ccc(C(=O)[O-])cc1)CC(=O)O3 ZINC000085877572 569716048 /nfs/dbraw/zinc/71/60/48/569716048.db2.gz PXLRZTWYETUUBN-ORHBMKTGSA-N -2 3 492.524 5.013 40 0 JKABHL Cc1cc(C(=O)[O-])ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])o1 ZINC000224619625 569951014 /nfs/dbraw/zinc/95/10/14/569951014.db2.gz FCEIZCUQYAXAEK-ZEQRLZLVSA-N -2 3 471.538 5.231 40 0 JKABHL Cc1cc(C(=O)[O-])ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])o1 ZINC000224619475 569951036 /nfs/dbraw/zinc/95/10/36/569951036.db2.gz FCEIZCUQYAXAEK-DNQXCXABSA-N -2 3 471.538 5.231 40 0 JKABHL O=C([O-])c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3[O-])o2)c1 ZINC000224881844 569961744 /nfs/dbraw/zinc/96/17/44/569961744.db2.gz TULMGPQOHZVSDY-XZOQPEGZSA-N -2 3 491.956 5.576 40 0 JKABHL O=C([O-])c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3[O-])o2)cc1 ZINC000224881976 569961779 /nfs/dbraw/zinc/96/17/79/569961779.db2.gz WVNQBPMNCOLHJC-PKTZIBPZSA-N -2 3 491.956 5.576 40 0 JKABHL O=C([O-])c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3[O-])o2)cc1 ZINC000224881937 569961794 /nfs/dbraw/zinc/96/17/94/569961794.db2.gz WVNQBPMNCOLHJC-DHIUTWEWSA-N -2 3 491.956 5.576 40 0 JKABHL CCCc1nc(SC(=Cc2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)[O-])n[n-]1 ZINC000408630523 569982287 /nfs/dbraw/zinc/98/22/87/569982287.db2.gz BAFACQXWZDHXDU-WQRHYEAKSA-N -2 3 464.374 5.861 40 0 JKABHL CCCc1nc(SC(=Cc2cc(Br)ccc2OCc2ccccc2)C(=O)[O-])n[n-]1 ZINC000408630960 569982625 /nfs/dbraw/zinc/98/26/25/569982625.db2.gz DZIMQCOEHLOHJT-PDGQHHTCSA-N -2 3 474.380 5.317 40 0 JKABHL CCCc1nc(SC(=Cc2ccc(OCc3ccccc3Cl)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408631241 569982855 /nfs/dbraw/zinc/98/28/55/569982855.db2.gz GTAYIZFGCBCICA-UNOMPAQXSA-N -2 3 459.955 5.216 40 0 JKABHL CCCc1nc(SC(=Cc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408631398 569982965 /nfs/dbraw/zinc/98/29/65/569982965.db2.gz IKQNWCQMKTYOLH-UNOMPAQXSA-N -2 3 459.955 5.216 40 0 JKABHL CCCc1nc(SC(=Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)C(=O)[O-])n[n-]1 ZINC000408631532 569983100 /nfs/dbraw/zinc/98/31/00/569983100.db2.gz KBVGXYZKBRZFMG-NVMNQCDNSA-N -2 3 498.819 6.514 40 0 JKABHL CCCc1nc(SC(=Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408631767 569983204 /nfs/dbraw/zinc/98/32/04/569983204.db2.gz LFWVHHLTRAIYCV-JMIUGGIZSA-N -2 3 487.412 6.285 40 0 JKABHL CCc1nc(SC(=Cc2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)[O-])n[n-]1 ZINC000408631916 569983334 /nfs/dbraw/zinc/98/33/34/569983334.db2.gz NESWCPZUSNMRCA-MFOYZWKCSA-N -2 3 450.347 5.471 40 0 JKABHL CCc1nc(SC(=Cc2cn(Cc3ccc(Br)cc3)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408632804 569983985 /nfs/dbraw/zinc/98/39/85/569983985.db2.gz SXRSOMKCGVIEDY-ODLFYWEKSA-N -2 3 483.391 5.350 40 0 JKABHL CCCc1nc(SC(=Cc2cc(Br)ccc2OCc2ccc(C)cc2)C(=O)[O-])n[n-]1 ZINC000408633107 569984326 /nfs/dbraw/zinc/98/43/26/569984326.db2.gz VXEBUXZMKZRTHB-UNOMPAQXSA-N -2 3 488.407 5.625 40 0 JKABHL CCn1c(S/C(=C\c2cc(Br)ccc2[O-])C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634152 569985037 /nfs/dbraw/zinc/98/50/37/569985037.db2.gz PRVAUPGTFVFCFV-YBEGLDIGSA-N -2 3 480.771 5.304 40 0 JKABHL O=c1[n-]c(-c2cc(Br)cc(Br)c2[O-])nc2sc3c(c21)CCCCC3 ZINC000408994315 570094984 /nfs/dbraw/zinc/09/49/84/570094984.db2.gz YJYFGUFEOWRCJX-UHFFFAOYSA-N -2 3 470.186 5.563 40 0 JKABHL Cc1ccc(C)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)c1 ZINC000409181926 570159612 /nfs/dbraw/zinc/15/96/12/570159612.db2.gz GTZFRVBFBRXVRY-UHFFFAOYSA-N -2 3 485.414 5.212 40 0 JKABHL Cc1ccccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000020455495 525272314 /nfs/dbraw/zinc/27/23/14/525272314.db2.gz DXCNDTXDASXGEC-UHFFFAOYSA-N -2 3 494.594 5.389 40 0 JKABHL CC(=O)c1cc(Cl)cc(Cc2cc(Cl)cc(Cc3cc(Cl)cc(C(C)=O)c3[O-])c2O)c1[O-] ZINC000001680963 553982402 /nfs/dbraw/zinc/98/24/02/553982402.db2.gz PALWAAOWOVCING-UHFFFAOYSA-N -2 3 493.770 6.350 40 0 JKABHL Cc1ccc(-c2n[n-]c3c2[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000002746191 554324122 /nfs/dbraw/zinc/32/41/22/554324122.db2.gz MRRWVMUPDVTIIM-HSZRJFAPSA-N -2 3 478.335 6.140 40 0 JKABHL Cc1ccc(-c2[n-]nc3c2[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000002746191 554324123 /nfs/dbraw/zinc/32/41/23/554324123.db2.gz MRRWVMUPDVTIIM-HSZRJFAPSA-N -2 3 478.335 6.140 40 0 JKABHL Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)Cc2ccc(Cl)cc2)cc1 ZINC000009694977 555425018 /nfs/dbraw/zinc/42/50/18/555425018.db2.gz PQIOTJHPUZOHSG-UHFFFAOYSA-N -2 3 485.414 5.045 40 0 JKABHL Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)Cc2ccc(Cl)cc2)cc1 ZINC000009694972 555425038 /nfs/dbraw/zinc/42/50/38/555425038.db2.gz HZDOVOFVTKFSHU-UHFFFAOYSA-N -2 3 485.414 5.045 40 0 JKABHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc2)c(C)c1 ZINC000014225011 555734707 /nfs/dbraw/zinc/73/47/07/555734707.db2.gz LDSWSACRWRRCLI-UHFFFAOYSA-N -2 3 499.441 5.520 40 0 JKABHL [O-]c1ccccc1-c1nnc(SCc2ccc(CSc3nnc(-c4ccccc4[O-])o3)cc2)o1 ZINC000012483075 555986089 /nfs/dbraw/zinc/98/60/89/555986089.db2.gz DVZMLXHATKVDGK-UHFFFAOYSA-N -2 3 490.566 5.782 40 0 JKABHL O=C(N/C=C\c1cc(Cl)cc(Cl)c1)[C@H](c1csc2ccc(Cl)cc21)P(=O)([O-])[O-] ZINC000071602552 569697176 /nfs/dbraw/zinc/69/71/76/569697176.db2.gz AAWWTPVQFZNTEM-LIMHQNJXSA-N -2 3 476.705 5.867 40 0 JKABHL CC(C)C1=C[C@]23CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2ccccc2[O-])C(=O)[C@H]13 ZINC000105366248 569852896 /nfs/dbraw/zinc/85/28/96/569852896.db2.gz QHSKZVKGIKBLPT-OSGQGAKPSA-N -2 3 491.628 5.407 40 0 JKABHL CC(C)C1=C[C@]23CC[C@@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2ccccc2[O-])C(=O)[C@H]13 ZINC000105366253 569852905 /nfs/dbraw/zinc/85/29/05/569852905.db2.gz QHSKZVKGIKBLPT-MHHFXTAFSA-N -2 3 491.628 5.407 40 0 JKABHL O=C([O-])c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3[O-])o2)cc1 ZINC000224882014 569961758 /nfs/dbraw/zinc/96/17/58/569961758.db2.gz WVNQBPMNCOLHJC-XZOQPEGZSA-N -2 3 491.956 5.576 40 0 JKABHL CCCc1nc(SC(=Cc2ccc(OCc3ccccc3Cl)c(OCC)c2)C(=O)[O-])n[n-]1 ZINC000408631342 569982859 /nfs/dbraw/zinc/98/28/59/569982859.db2.gz HUUMZCORDJHDNJ-MOSHPQCFSA-N -2 3 473.982 5.606 40 0 JKABHL CCc1nc(SC(=Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)[O-])n[n-]1 ZINC000408631310 569982876 /nfs/dbraw/zinc/98/28/76/569982876.db2.gz HJKHOQNKHZBKAB-YVLHZVERSA-N -2 3 450.347 5.471 40 0 JKABHL CCc1nc(SC(=Cc2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)C(=O)[O-])n[n-]1 ZINC000408632187 569983441 /nfs/dbraw/zinc/98/34/41/569983441.db2.gz OOCAQHXFXPXXRY-PLRJNAJWSA-N -2 3 492.604 6.710 40 0 JKABHL CCc1nc(SC(=Cc2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)[O-])n[n-]1 ZINC000408632131 569983498 /nfs/dbraw/zinc/98/34/98/569983498.db2.gz NQQWEQNWHSOUBF-YVLHZVERSA-N -2 3 450.347 5.471 40 0 JKABHL CCCc1nc(SC(=Cc2ccc(OCc3ccccc3F)c(Br)c2)C(=O)[O-])n[n-]1 ZINC000408632202 569983585 /nfs/dbraw/zinc/98/35/85/569983585.db2.gz OQNRGFDRVTXCNP-WQRHYEAKSA-N -2 3 492.370 5.456 40 0 JKABHL CCCc1nc(SC(=Cc2ccc(OCc3ccc(Br)cc3)cc2)C(=O)[O-])n[n-]1 ZINC000408632490 569983725 /nfs/dbraw/zinc/98/37/25/569983725.db2.gz QMUXIBOLBRFOTH-PDGQHHTCSA-N -2 3 474.380 5.317 40 0 JKABHL CCCc1nc(SC(=Cc2ccc(OCc3ccccc3)c(Br)c2)C(=O)[O-])n[n-]1 ZINC000408632872 569984017 /nfs/dbraw/zinc/98/40/17/569984017.db2.gz UMTCHAMSOINQRZ-PDGQHHTCSA-N -2 3 474.380 5.317 40 0 JKABHL CCCc1nc(SC(=Cc2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)[O-])n[n-]1 ZINC000408632752 569984069 /nfs/dbraw/zinc/98/40/69/569984069.db2.gz SDNSEUJNMKTCJW-WQRHYEAKSA-N -2 3 464.374 5.861 40 0 JKABHL CCCc1nc(SC(=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408632909 569984226 /nfs/dbraw/zinc/98/42/26/569984226.db2.gz VAEKBUHEICNNCA-NDENLUEZSA-N -2 3 452.967 5.631 40 0 JKABHL CCOc1cc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])ccc1OCc1c(C)cc(C)cc1C ZINC000408633194 569984343 /nfs/dbraw/zinc/98/43/43/569984343.db2.gz WZUFHUUCRCCBAD-XKZIYDEJSA-N -2 3 467.591 5.488 40 0 JKABHL CCCc1nc(SC(=Cc2c(OCc3ccc(Cl)cc3)ccc3ccccc32)C(=O)[O-])n[n-]1 ZINC000408633156 569984363 /nfs/dbraw/zinc/98/43/63/569984363.db2.gz WPMBEZJWMXLKBN-HMAPJEAMSA-N -2 3 479.989 6.361 40 0 JKABHL COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc(Br)c1[O-] ZINC000408634561 569985139 /nfs/dbraw/zinc/98/51/39/569985139.db2.gz RQYMWZJHJZCIFB-ZSOIEALJSA-N -2 3 483.727 5.085 40 0 JKABHL O=C([O-])C(=Cc1cc(Br)cc(Cl)c1[O-])Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408634616 569985283 /nfs/dbraw/zinc/98/52/83/569985283.db2.gz SMDMWZOIEPSQBO-MLPAPPSSSA-N -2 3 487.162 5.464 40 0 JKABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2)cc1C(C)C ZINC000408682326 570012903 /nfs/dbraw/zinc/01/29/03/570012903.db2.gz XFYLAEUWCIJLEC-UHFFFAOYSA-N -2 3 488.631 5.037 40 0 JKABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)cc1C(C)C ZINC000408696013 570018343 /nfs/dbraw/zinc/01/83/43/570018343.db2.gz YZAMZGNTPQNXOE-UHFFFAOYSA-N -2 3 488.631 5.037 40 0 JKABHL O=c1[n-]c(-c2cc(Br)cc(Br)c2[O-])nc2sc3c(c21)CCCCCC3 ZINC000408993373 570094873 /nfs/dbraw/zinc/09/48/73/570094873.db2.gz WIEGLIYQHBPHCZ-UHFFFAOYSA-N -2 3 484.213 5.954 40 0 JKABHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(Cl)c3)cc2)c(C)c1 ZINC000409128859 570139150 /nfs/dbraw/zinc/13/91/50/570139150.db2.gz JDCDKDPQGAVTLH-UHFFFAOYSA-N -2 3 479.023 5.175 40 0 JKABHL CC(=O)O[C@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)/C(C)=C/Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-] ZINC000013432984 291558203 /nfs/dbraw/zinc/55/82/03/291558203.db2.gz JIHNIFVHUVCKQA-UNLBHNSFSA-N -2 3 464.986 5.324 40 0 biogenic,in-vitro JKABHL Cc1ccc(-c2n[n-]c3c2[C@H](c2ccc(C(C)C)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000002746351 554324334 /nfs/dbraw/zinc/32/43/34/554324334.db2.gz GNTYJCRIYAKPDC-SANMLTNESA-N -2 3 451.526 5.957 40 0 JKABHL Cc1ccc(-c2[n-]nc3c2[C@H](c2ccc(C(C)C)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000002746351 554324340 /nfs/dbraw/zinc/32/43/40/554324340.db2.gz GNTYJCRIYAKPDC-SANMLTNESA-N -2 3 451.526 5.957 40 0 JKABHL Cc1ccc(-c2n[n-]c3c2[C@@H](c2ccc(C(C)C)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000002746352 554324456 /nfs/dbraw/zinc/32/44/56/554324456.db2.gz GNTYJCRIYAKPDC-AREMUKBSSA-N -2 3 451.526 5.957 40 0 JKABHL Cc1ccc(-c2[n-]nc3c2[C@@H](c2ccc(C(C)C)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000002746352 554324460 /nfs/dbraw/zinc/32/44/60/554324460.db2.gz GNTYJCRIYAKPDC-AREMUKBSSA-N -2 3 451.526 5.957 40 0 JKABHL Cc1ccc(-c2n[n-]c3c2[C@@H](c2ccc(C(C)(C)C)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000035147335 569676055 /nfs/dbraw/zinc/67/60/55/569676055.db2.gz QFLKGIWUAGWSLX-AREMUKBSSA-N -2 3 465.553 6.131 40 0 JKABHL Cc1ccc(-c2[n-]nc3c2[C@@H](c2ccc(C(C)(C)C)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000035147335 569676056 /nfs/dbraw/zinc/67/60/56/569676056.db2.gz QFLKGIWUAGWSLX-AREMUKBSSA-N -2 3 465.553 6.131 40 0 JKABHL CCOC(=O)c1c([O-])c(Br)c([O-])c(Br)c1/C=C/c1ccc(Cl)s1 ZINC000035973573 569739868 /nfs/dbraw/zinc/73/98/68/569739868.db2.gz RWAYYSCFDJKLBB-HWKANZROSA-N -2 3 482.577 5.685 40 0 JKABHL O=C([O-])c1ccc(Cl)c(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3[O-])o2)c1 ZINC000224620069 569951081 /nfs/dbraw/zinc/95/10/81/569951081.db2.gz ITTHWWWZMNWDEM-GOTSBHOMSA-N -2 3 491.956 5.576 40 0 JKABHL O=C([O-])c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c1 ZINC000224878740 569961533 /nfs/dbraw/zinc/96/15/33/569961533.db2.gz OUPSKFBLJWJXTA-XZOQPEGZSA-N -2 3 490.972 5.107 40 0 JKABHL O=C([O-])c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])o1 ZINC000224881668 569961715 /nfs/dbraw/zinc/96/17/15/569961715.db2.gz FONLLKZOHIIMFS-XZOQPEGZSA-N -2 3 491.956 5.576 40 0 JKABHL O=C([O-])c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3[O-])o2)c1 ZINC000224881885 569961769 /nfs/dbraw/zinc/96/17/69/569961769.db2.gz TULMGPQOHZVSDY-GOTSBHOMSA-N -2 3 491.956 5.576 40 0 JKABHL O=C([O-])c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])o1 ZINC000224881707 569961772 /nfs/dbraw/zinc/96/17/72/569961772.db2.gz FONLLKZOHIIMFS-GOTSBHOMSA-N -2 3 491.956 5.576 40 0 JKABHL O=C([O-])c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3[O-])o2)c1 ZINC000224881767 569961781 /nfs/dbraw/zinc/96/17/81/569961781.db2.gz TULMGPQOHZVSDY-DHIUTWEWSA-N -2 3 491.956 5.576 40 0 JKABHL CCCc1nc(SC(=Cc2c(C)n(Cc3ccccc3F)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408630492 569982375 /nfs/dbraw/zinc/98/23/75/569982375.db2.gz AJTLADYKPCCZJE-BKUYFWCQSA-N -2 3 450.539 5.426 40 0 JKABHL CCCc1nc(SC(=Cc2cn(Cc3ccc(Br)cc3)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408631149 569982698 /nfs/dbraw/zinc/98/26/98/569982698.db2.gz FHXROSXVTJLJDB-NDENLUEZSA-N -2 3 497.418 5.741 40 0 JKABHL CCc1nc(SC(=Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)C(=O)[O-])n[n-]1 ZINC000408631340 569982812 /nfs/dbraw/zinc/98/28/12/569982812.db2.gz HTXWUZFPJBWMSB-IUXPMGMMSA-N -2 3 484.792 6.124 40 0 JKABHL CCCc1nc(SC(=Cc2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)C(=O)[O-])n[n-]1 ZINC000408631176 569982861 /nfs/dbraw/zinc/98/28/61/569982861.db2.gz FRYPUBXBEJYNBL-MOSHPQCFSA-N -2 3 473.982 5.606 40 0 JKABHL CCc1nc(SC(=Cc2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408631881 569983358 /nfs/dbraw/zinc/98/33/58/569983358.db2.gz MTINLIHANCFGNF-NDENLUEZSA-N -2 3 497.418 5.659 40 0 JKABHL CCCc1nc(SC(=Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)[O-])n[n-]1 ZINC000408632501 569983797 /nfs/dbraw/zinc/98/37/97/569983797.db2.gz QOENSCDGDBBXLT-WQRHYEAKSA-N -2 3 464.374 5.861 40 0 JKABHL CCOc1cc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])ccc1OCc1cccc2ccccc21 ZINC000408632579 569983825 /nfs/dbraw/zinc/98/38/25/569983825.db2.gz RNVPSCUOJIRPKS-HAHDFKILSA-N -2 3 475.570 5.716 40 0 JKABHL CCc1nc(SC(=Cc2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408632876 569983997 /nfs/dbraw/zinc/98/39/97/569983997.db2.gz UNUSCAKGEPQLNK-GRSHGNNSSA-N -2 3 473.385 5.895 40 0 JKABHL CCc1nc(SC(=Cc2c(OCc3ccc(Cl)cc3)ccc3ccccc32)C(=O)[O-])n[n-]1 ZINC000408633440 569984597 /nfs/dbraw/zinc/98/45/97/569984597.db2.gz YKGJUSYPEOTNLC-BKUYFWCQSA-N -2 3 465.962 5.971 40 0 JKABHL CCc1nc(SC(=Cc2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C(=O)[O-])n[n-]1 ZINC000408633547 569984599 /nfs/dbraw/zinc/98/45/99/569984599.db2.gz ZYECURSHFANJPJ-YVLHZVERSA-N -2 3 450.347 5.471 40 0 JKABHL CCCc1nc(SC(=Cc2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)[O-])n[n-]1 ZINC000408633483 569984605 /nfs/dbraw/zinc/98/46/05/569984605.db2.gz YXJSMMZKNXLBNA-ZDLGFXPLSA-N -2 3 464.374 5.861 40 0 JKABHL O=C([O-])/C(=C/c1ccc([O-])c(Br)c1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634638 569985314 /nfs/dbraw/zinc/98/53/14/569985314.db2.gz SXSRRNUBGOEEDE-ZSOIEALJSA-N -2 3 453.701 5.076 40 0 JKABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)cc1C(C)C ZINC000408695040 570017566 /nfs/dbraw/zinc/01/75/66/570017566.db2.gz OGYHVUCOGJQADZ-UHFFFAOYSA-N -2 3 495.022 5.074 40 0 JKABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1C(C)C ZINC000408695312 570017660 /nfs/dbraw/zinc/01/76/60/570017660.db2.gz RPBIFZBNFUTQST-UHFFFAOYSA-N -2 3 495.022 5.074 40 0 JKABHL Cc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc(Cl)cc3Cl)cc2)cc1C(=O)[O-] ZINC000226858700 570039069 /nfs/dbraw/zinc/03/90/69/570039069.db2.gz LLKDYKVXAUVVCL-UHFFFAOYSA-N -2 3 452.315 5.593 40 0 JKABHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)c(C)c1 ZINC000409122424 570136351 /nfs/dbraw/zinc/13/63/51/570136351.db2.gz YHSVQQULBUHWCY-UHFFFAOYSA-N -2 3 498.548 5.232 40 0 JKABHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2)c(C)c1 ZINC000409138752 570143503 /nfs/dbraw/zinc/14/35/03/570143503.db2.gz HNNMXNWYVJCYMR-UHFFFAOYSA-N -2 3 479.023 5.175 40 0 JKABHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1C ZINC000409181639 570159548 /nfs/dbraw/zinc/15/95/48/570159548.db2.gz DLDDGJMFPUENRI-UHFFFAOYSA-N -2 3 485.414 5.212 40 0 JKABHL CC(=O)O[C@H]1CC(=O)[C@H](C)[C@@](C)(/C=C/C(C)=C/Cc2c([O-])c(Cl)c(C)c(C=O)c2[O-])[C@@H]1C ZINC000049600281 291558200 /nfs/dbraw/zinc/55/82/00/291558200.db2.gz ACSLMZYXJATICN-IRMIYARYSA-N -2 3 462.970 5.100 40 0 biogenic,in-vitro JKABHL CC[C@@H](C)C(=O)c1c([O-])c(C/C=C(\C)CCC=C(C)C)c([O-])c2c([C@@H](CC)OC(C)=O)cc(=O)oc12 ZINC000014718754 291583252 /nfs/dbraw/zinc/58/32/52/291583252.db2.gz UTENTZJIWUVVPY-FTCHERSRSA-N -2 3 498.616 6.682 40 0 biogenic,in-vitro JKABHL Cc1cccc([N-]S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)[N-]c4cccc(C)c4)cc3)cc2)c1 ZINC000000859484 553801599 /nfs/dbraw/zinc/80/15/99/553801599.db2.gz PMMOSVLUUXAPRD-UHFFFAOYSA-N -2 3 492.622 5.572 40 0 JKABHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3ccc(Cl)cc3)cc2)cc1Cl ZINC000009694985 555425081 /nfs/dbraw/zinc/42/50/81/555425081.db2.gz BKNJYEBOGVLSGA-UHFFFAOYSA-N -2 3 485.414 5.045 40 0 JKABHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2)cc1C ZINC000013676951 555567850 /nfs/dbraw/zinc/56/78/50/555567850.db2.gz LZRKVGGBHGWXSD-UHFFFAOYSA-N -2 3 499.441 5.353 40 0 JKABHL Cc1ccc(C)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2)c1 ZINC000013681030 555573802 /nfs/dbraw/zinc/57/38/02/555573802.db2.gz IGTHTUUBRPXONX-UHFFFAOYSA-N -2 3 499.441 5.353 40 0 JKABHL CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccccc2[O-])C(=O)[C@H]13 ZINC000012659661 556100400 /nfs/dbraw/zinc/10/04/00/556100400.db2.gz QHSKZVKGIKBLPT-MQGQEXDRSA-N -2 3 491.628 5.407 40 0 JKABHL CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccccc2[O-])C(=O)[C@H]13 ZINC000012659659 556100448 /nfs/dbraw/zinc/10/04/48/556100448.db2.gz QHSKZVKGIKBLPT-PVYCEXIFSA-N -2 3 491.628 5.407 40 0 JKABHL O=S(=O)([N-]c1ccc(Sc2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1)c1ccccc1 ZINC000016491532 556140946 /nfs/dbraw/zinc/14/09/46/556140946.db2.gz UCFCAAJTGJOZQR-UHFFFAOYSA-N -2 3 496.635 5.439 40 0 JKABHL O=P([O-])([O-])[C@H](NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000027987244 556310926 /nfs/dbraw/zinc/31/09/26/556310926.db2.gz ZZJOMEARMHMSDN-QHCPKHFHSA-N -2 3 453.866 5.159 40 0 JKABHL Cc1ccc(-c2n[n-]c3c2[C@H](c2ccc(Br)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000035147330 569675908 /nfs/dbraw/zinc/67/59/08/569675908.db2.gz FHKDWBHFCRWWSY-QHCPKHFHSA-N -2 3 488.341 5.596 40 0 JKABHL Cc1ccc(-c2[n-]nc3c2[C@H](c2ccc(Br)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000035147330 569675909 /nfs/dbraw/zinc/67/59/09/569675909.db2.gz FHKDWBHFCRWWSY-QHCPKHFHSA-N -2 3 488.341 5.596 40 0 JKABHL O=C([O-])c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])cc1 ZINC000224878877 569961480 /nfs/dbraw/zinc/96/14/80/569961480.db2.gz ZMJXCLFNFYNEBW-PKTZIBPZSA-N -2 3 490.972 5.107 40 0 JKABHL O=C([O-])c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c1 ZINC000224878697 569961508 /nfs/dbraw/zinc/96/15/08/569961508.db2.gz OUPSKFBLJWJXTA-PKTZIBPZSA-N -2 3 490.972 5.107 40 0 JKABHL O=C([O-])c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3[O-])o2)cc1 ZINC000224882061 569961763 /nfs/dbraw/zinc/96/17/63/569961763.db2.gz WVNQBPMNCOLHJC-GOTSBHOMSA-N -2 3 491.956 5.576 40 0 JKABHL CCCc1nc(SC(=Cc2cc(Br)c(Sc3ccccc3)o2)C(=O)[O-])n[n-]1 ZINC000408630540 569982367 /nfs/dbraw/zinc/98/23/67/569982367.db2.gz BGQJSFNWNWLBGL-UVTDQMKNSA-N -2 3 466.382 5.482 40 0 JKABHL CCc1nc(SC(=Cc2cc(Cl)ccc2OCc2ccc(Cl)c(Cl)c2)C(=O)[O-])n[n-]1 ZINC000408630486 569982373 /nfs/dbraw/zinc/98/23/73/569982373.db2.gz AHMQFWRCYQLXRY-MFOYZWKCSA-N -2 3 484.792 6.124 40 0 JKABHL CCCc1nc(SC(=Cc2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408631118 569982729 /nfs/dbraw/zinc/98/27/29/569982729.db2.gz FCIQYZATOMCLAA-BKUYFWCQSA-N -2 3 466.994 5.940 40 0 JKABHL CCCc1nc(SC(=Cc2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408631225 569982868 /nfs/dbraw/zinc/98/28/68/569982868.db2.gz GKJNWXYOTNRUOH-NDENLUEZSA-N -2 3 452.967 5.631 40 0 JKABHL CCCc1nc(SC(=Cc2ccc(OCc3cccc4ccccc43)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408631372 569982936 /nfs/dbraw/zinc/98/29/36/569982936.db2.gz ICGFJDNIGJCLJX-HAHDFKILSA-N -2 3 475.570 5.716 40 0 JKABHL CCc1nc(SC(=Cc2ccc(OCc3c(C)cc(C)cc3C)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408631891 569983356 /nfs/dbraw/zinc/98/33/56/569983356.db2.gz MWBUDMYUTXFFHG-MTJSOVHGSA-N -2 3 453.564 5.098 40 0 JKABHL CCc1nc(SC(=Cc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)[O-])n[n-]1 ZINC000408632161 569983454 /nfs/dbraw/zinc/98/34/54/569983454.db2.gz OGFYUHXNLKGSCM-YVLHZVERSA-N -2 3 494.798 5.580 40 0 JKABHL CCc1nc(SC(=Cc2ccc(OCc3ccccc3Cl)c(Br)c2)C(=O)[O-])n[n-]1 ZINC000408632481 569983701 /nfs/dbraw/zinc/98/37/01/569983701.db2.gz QMBUYDFMKAYHSD-YVLHZVERSA-N -2 3 494.798 5.580 40 0 JKABHL CCCc1nc(SC(=Cc2c(C)n(Cc3ccccc3Cl)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408633104 569984330 /nfs/dbraw/zinc/98/43/30/569984330.db2.gz VWZZLJAHPLTZQI-BKUYFWCQSA-N -2 3 466.994 5.940 40 0 JKABHL CCc1nc(SC(=Cc2c(C)n(Cc3ccccc3Cl)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408633527 569984569 /nfs/dbraw/zinc/98/45/69/569984569.db2.gz ZJIRWYKPXLLTNX-NDENLUEZSA-N -2 3 452.967 5.550 40 0 JKABHL CCc1nc(SC(=Cc2cc(Br)ccc2OCc2ccc(C)cc2)C(=O)[O-])n[n-]1 ZINC000408633545 569984573 /nfs/dbraw/zinc/98/45/73/569984573.db2.gz ZWWASVKCBOSYFB-WQRHYEAKSA-N -2 3 474.380 5.235 40 0 JKABHL CCn1c(S/C(=C\c2ccc([O-])c(Br)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633933 569984794 /nfs/dbraw/zinc/98/47/94/569984794.db2.gz NSPSSDDJAMJOBV-YBEGLDIGSA-N -2 3 480.771 5.304 40 0 JKABHL COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc([O-])c(Br)c2)C(=O)[O-])o1 ZINC000408634547 569985127 /nfs/dbraw/zinc/98/51/27/569985127.db2.gz VZWLCUOIDZDQHQ-CHHVJCJISA-N -2 3 483.727 5.085 40 0 JKABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)cc2)cc1C(C)C ZINC000408677358 570011015 /nfs/dbraw/zinc/01/10/15/570011015.db2.gz CGESAAYTEIPWQE-UHFFFAOYSA-N -2 3 488.631 5.037 40 0 JKABHL O=c1[n-]c(-c2cc(Br)c([O-])c(Br)c2)nc2sc3c(c21)CCCCCC3 ZINC000408985303 570092115 /nfs/dbraw/zinc/09/21/15/570092115.db2.gz ANWJKLZJKVNUJU-UHFFFAOYSA-N -2 3 484.213 5.954 40 0 JKABHL O=C([O-])c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c1 ZINC000224878658 195473451 /nfs/dbraw/zinc/47/34/51/195473451.db2.gz OUPSKFBLJWJXTA-DHIUTWEWSA-N -2 3 490.972 5.107 40 0 JKABHL Cc1[n-][nH]c(=O)c1C(c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1c(C)[n-][nH]c1=O ZINC000014134637 555703101 /nfs/dbraw/zinc/70/31/01/555703101.db2.gz OFGNFPDNIJVKOP-UHFFFAOYSA-N -2 3 482.371 5.651 40 0 JKABHL O=P([O-])([O-])[C@@H](NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000027987239 556310967 /nfs/dbraw/zinc/31/09/67/556310967.db2.gz ZZJOMEARMHMSDN-HSZRJFAPSA-N -2 3 453.866 5.159 40 0 JKABHL CC(C)=CCC/C(C)=C/Cc1c(O)ccc(-c2oc3cc([O-])cc([O-])c3c(=O)c2CC=C(C)C)c1[O-] ZINC000070454679 560048161 /nfs/dbraw/zinc/04/81/61/560048161.db2.gz GLWAWFMOTOFEGT-VXLYETTFSA-N -3 3 490.596 7.026 40 0 biogenic,in-vitro JKABHL Cc1ccc(-c2n[n-]c3c2[C@@H](c2ccc(Br)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000035147329 569676067 /nfs/dbraw/zinc/67/60/67/569676067.db2.gz FHKDWBHFCRWWSY-HSZRJFAPSA-N -2 3 488.341 5.596 40 0 JKABHL Cc1ccc(-c2[n-]nc3c2[C@@H](c2ccc(Br)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000035147329 569676068 /nfs/dbraw/zinc/67/60/68/569676068.db2.gz FHKDWBHFCRWWSY-HSZRJFAPSA-N -2 3 488.341 5.596 40 0 JKABHL O=C(N/C=C/c1cc(Cl)cc(Cl)c1)[C@H](c1csc2ccc(Cl)cc21)P(=O)([O-])[O-] ZINC000036377891 569773717 /nfs/dbraw/zinc/77/37/17/569773717.db2.gz AAWWTPVQFZNTEM-IDOMTICXSA-N -2 3 476.705 5.867 40 0 JKABHL O=C([O-])c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3[O-])o2)c1 ZINC000224619928 569951116 /nfs/dbraw/zinc/95/11/16/569951116.db2.gz ITTHWWWZMNWDEM-DHIUTWEWSA-N -2 3 491.956 5.576 40 0 JKABHL O=C([O-])c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])cc1 ZINC000224878954 569961488 /nfs/dbraw/zinc/96/14/88/569961488.db2.gz ZMJXCLFNFYNEBW-GOTSBHOMSA-N -2 3 490.972 5.107 40 0 JKABHL O=C([O-])c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])o1 ZINC000224881594 569961674 /nfs/dbraw/zinc/96/16/74/569961674.db2.gz FONLLKZOHIIMFS-DHIUTWEWSA-N -2 3 491.956 5.576 40 0 JKABHL CCOc1cc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1 ZINC000408631232 569982798 /nfs/dbraw/zinc/98/27/98/569982798.db2.gz GPHAFLIBPMARGF-UNOMPAQXSA-N -2 3 459.955 5.216 40 0 JKABHL CCCc1nc(SC(=Cc2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C(=O)[O-])n[n-]1 ZINC000408631438 569982954 /nfs/dbraw/zinc/98/29/54/569982954.db2.gz JBMIYHQCGFPWIC-WQRHYEAKSA-N -2 3 464.374 5.861 40 0 JKABHL CCCc1nc(SC(=Cc2cn(Cc3cccc(Cl)c3)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408631643 569983109 /nfs/dbraw/zinc/98/31/09/569983109.db2.gz KWYYZOJCDGTFLW-NDENLUEZSA-N -2 3 452.967 5.631 40 0 JKABHL CCCc1nc(SC(=Cc2ccc(OCc3ccc(F)cc3)c(OCC)c2)C(=O)[O-])n[n-]1 ZINC000408631863 569983378 /nfs/dbraw/zinc/98/33/78/569983378.db2.gz MJNFZVHCZLKJGH-MOSHPQCFSA-N -2 3 457.527 5.092 40 0 JKABHL CCc1nc(SC(=Cc2cn(Cc3cccc4ccccc43)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408633126 569984305 /nfs/dbraw/zinc/98/43/05/569984305.db2.gz WBSXAQQLWHBJSD-UCQKPKSFSA-N -2 3 454.555 5.741 40 0 JKABHL CCc1nc(SC(=Cc2ccc(OCc3ccccc3F)c(Br)c2)C(=O)[O-])n[n-]1 ZINC000408633549 569984607 /nfs/dbraw/zinc/98/46/07/569984607.db2.gz ZZCBPPWHMYQDOY-YVLHZVERSA-N -2 3 478.343 5.066 40 0 JKABHL CCc1nc(SC(=Cc2ccc(-c3cc(Br)ccc3Br)o2)C(=O)[O-])n[n-]1 ZINC000408633473 569984615 /nfs/dbraw/zinc/98/46/15/569984615.db2.gz YVKAWXGKDZMUBC-RIYZIHGNSA-N -2 3 499.184 5.370 40 0 JKABHL O=C([O-])/C(=C/c1cc(Br)ccc1[O-])Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408635322 569985687 /nfs/dbraw/zinc/98/56/87/569985687.db2.gz ZGFHJYHLFOJCNG-ZSOIEALJSA-N -2 3 453.701 5.076 40 0 JKABHL CC[C@@H](C)C(=O)c1c([O-])c(C/C=C(\C)CCC=C(C)C)c([O-])c2c([C@H](CC)OC(C)=O)cc(=O)oc12 ZINC000014718757 291584225 /nfs/dbraw/zinc/58/42/25/291584225.db2.gz UTENTZJIWUVVPY-UGEVSEOWSA-N -2 3 498.616 6.682 40 0 biogenic,in-vitro JKABHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)cc1 ZINC000020459591 525302652 /nfs/dbraw/zinc/30/26/52/525302652.db2.gz FYFKWTWJEHYBAL-UHFFFAOYSA-N -2 3 494.594 5.389 40 0 JKABHL O=C(c1cc(S(=O)(=O)[N-]c2ccccc2)c2ccccc2c1[O-])N(c1ccccc1)c1ccccc1 ZINC000002505885 554230628 /nfs/dbraw/zinc/23/06/28/554230628.db2.gz SCQALXDTYPWHNP-UHFFFAOYSA-N -2 3 494.572 6.325 40 0 JKABHL Cc1cccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2)c1 ZINC000013683299 555576912 /nfs/dbraw/zinc/57/69/12/555576912.db2.gz YHXWECNLBFNIHQ-UHFFFAOYSA-N -2 3 485.414 5.045 40 0 JKABHL O=P([O-])([O-])[C@@H](NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1 ZINC000027987271 556310904 /nfs/dbraw/zinc/31/09/04/556310904.db2.gz JNJYLQHGKLUTIX-GDLZYMKVSA-N -2 3 495.519 6.172 40 0 JKABHL Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000033482937 569626972 /nfs/dbraw/zinc/62/69/72/569626972.db2.gz NRGNHPQOVIUJBP-UHFFFAOYSA-N -2 3 487.002 5.403 40 0 JKABHL Cc1cc(C(=O)[O-])ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2[O-])o1 ZINC000224619570 569951059 /nfs/dbraw/zinc/95/10/59/569951059.db2.gz FCEIZCUQYAXAEK-BJKOFHAPSA-N -2 3 471.538 5.231 40 0 JKABHL O=C([O-])c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])cc1 ZINC000224878914 569961485 /nfs/dbraw/zinc/96/14/85/569961485.db2.gz ZMJXCLFNFYNEBW-XZOQPEGZSA-N -2 3 490.972 5.107 40 0 JKABHL CCOc1cc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])ccc1OCc1ccccc1Cl ZINC000408631493 569982972 /nfs/dbraw/zinc/98/29/72/569982972.db2.gz JOZZZVKIHBVFHT-UNOMPAQXSA-N -2 3 459.955 5.216 40 0 JKABHL CCc1nc(SC(=Cc2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)[O-])n[n-]1 ZINC000408631546 569983083 /nfs/dbraw/zinc/98/30/83/569983083.db2.gz KEZFLVBUPADBNN-MFOYZWKCSA-N -2 3 450.347 5.471 40 0 JKABHL CCc1nc(SC(=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408632219 569983590 /nfs/dbraw/zinc/98/35/90/569983590.db2.gz OTXJRNCKKNKKJT-NVMNQCDNSA-N -2 3 480.373 5.479 40 0 JKABHL CCCc1nc(SC(=Cc2ccc(OCc3cccc4ccccc43)c(OCC)c2)C(=O)[O-])n[n-]1 ZINC000408632470 569983775 /nfs/dbraw/zinc/98/37/75/569983775.db2.gz QKBTZHWLLJFHPD-JLPGSUDCSA-N -2 3 489.597 6.106 40 0 JKABHL CCCc1nc(SC(=Cc2cn(Cc3cccc4ccccc43)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408632538 569983908 /nfs/dbraw/zinc/98/39/08/569983908.db2.gz RBDYDWXRVMOWFW-IWIPYMOSSA-N -2 3 468.582 6.131 40 0 JKABHL CCCc1nc(SC(=Cc2c(OCc3ccccc3F)ccc3ccccc32)C(=O)[O-])n[n-]1 ZINC000408632529 569983930 /nfs/dbraw/zinc/98/39/30/569983930.db2.gz QYBSVVKSJFPQED-HMAPJEAMSA-N -2 3 463.534 5.846 40 0 JKABHL CCCc1nc(SC(=Cc2ccc(OCc3c(C)cc(C)cc3C)c(OCC)c2)C(=O)[O-])n[n-]1 ZINC000408632792 569983978 /nfs/dbraw/zinc/98/39/78/569983978.db2.gz SQFADRITYSWYKF-UCQKPKSFSA-N -2 3 481.618 5.878 40 0 JKABHL COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)ccc2[O-])C(=O)[O-])o1 ZINC000408632722 569984056 /nfs/dbraw/zinc/98/40/56/569984056.db2.gz JXWHSTNHGVXNKF-CHHVJCJISA-N -2 3 483.727 5.085 40 0 JKABHL CCCc1nc(SC(=Cc2cccc(OCc3ccc(Cl)cc3Cl)c2)C(=O)[O-])n[n-]1 ZINC000408633446 569984518 /nfs/dbraw/zinc/98/45/18/569984518.db2.gz YLVFOFYNLNTSKU-ZDLGFXPLSA-N -2 3 464.374 5.861 40 0 JKABHL CCn1c(S/C(=C\c2cc(Cl)c([O-])c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634871 569985390 /nfs/dbraw/zinc/98/53/90/569985390.db2.gz XLQUDMYQBTWIMU-YBEGLDIGSA-N -2 3 466.346 5.204 40 0 JKABHL CCOc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCCC4)cc(I)c1[O-] ZINC000409004910 570097560 /nfs/dbraw/zinc/09/75/60/570097560.db2.gz YGPWKYWFBSXBES-UHFFFAOYSA-N -2 3 496.370 5.432 40 0 JKABHL CCCCCC(=O)Cc1cc([O-])cc2c1C(=O)Oc1cc(O)c(C(=O)[O-])c(CCCCC)c1O2 ZINC000001687300 553982617 /nfs/dbraw/zinc/98/26/17/553982617.db2.gz KVTYWHGIZSCFLG-UHFFFAOYSA-N -2 3 470.518 5.546 40 0 biogenic JKABHL CC(C)(C)c1cc(Br)cc(Sc2cc(Br)cc(C(C)(C)C)c2[O-])c1[O-] ZINC000008781100 554677964 /nfs/dbraw/zinc/67/79/64/554677964.db2.gz XOTJWDJUWRFTNO-UHFFFAOYSA-N -2 3 488.285 7.369 40 0 JKABHL [O-]c1ccc(Br)cc1-c1nc2sc(-c3cc(Br)ccc3[O-])nc2s1 ZINC000008893363 554782171 /nfs/dbraw/zinc/78/21/71/554782171.db2.gz APSNUEKYEPEVKG-UHFFFAOYSA-N -2 3 484.194 6.023 40 0 JKABHL Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)Cc2c(Cl)cccc2Cl)cc1 ZINC000013678657 555569913 /nfs/dbraw/zinc/56/99/13/555569913.db2.gz VXLUIRHQEGIQMI-UHFFFAOYSA-N -2 3 499.441 5.353 40 0 JKABHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2)cc1 ZINC000013681539 555574663 /nfs/dbraw/zinc/57/46/63/555574663.db2.gz CPVYDAASBGUJDH-UHFFFAOYSA-N -2 3 485.414 5.045 40 0 JKABHL CCOc1ccc([C@@H]2c3c(-c4ccc(C)cc4)n[n-]c3C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000035147354 569675988 /nfs/dbraw/zinc/67/59/88/569675988.db2.gz IIBJFJMWXVGUMN-RUZDIDTESA-N -2 3 453.498 5.232 40 0 JKABHL CCOc1ccc([C@@H]2c3c(n[n-]c3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000035147354 569675989 /nfs/dbraw/zinc/67/59/89/569675989.db2.gz IIBJFJMWXVGUMN-RUZDIDTESA-N -2 3 453.498 5.232 40 0 JKABHL O=C(N/C=C/c1cc(Cl)cc(Cl)c1)[C@@H](c1csc2ccc(Cl)cc21)P(=O)([O-])[O-] ZINC000036377892 569773724 /nfs/dbraw/zinc/77/37/24/569773724.db2.gz AAWWTPVQFZNTEM-REMYHPOOSA-N -2 3 476.705 5.867 40 0 JKABHL O=C([O-])c1ccc(Cl)c(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3[O-])o2)c1 ZINC000224620020 569951101 /nfs/dbraw/zinc/95/11/01/569951101.db2.gz ITTHWWWZMNWDEM-XZOQPEGZSA-N -2 3 491.956 5.576 40 0 JKABHL O=C([O-])c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3cc(Cl)ccc3[O-])o2)c1 ZINC000224881804 569961755 /nfs/dbraw/zinc/96/17/55/569961755.db2.gz TULMGPQOHZVSDY-PKTZIBPZSA-N -2 3 491.956 5.576 40 0 JKABHL CCc1nc(SC(=Cc2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)[O-])n[n-]1 ZINC000408630797 569982471 /nfs/dbraw/zinc/98/24/71/569982471.db2.gz CUJLLFRSQGYUKT-YVLHZVERSA-N -2 3 478.343 5.066 40 0 JKABHL CCCc1nc(SC(=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408631156 569982857 /nfs/dbraw/zinc/98/28/57/569982857.db2.gz FLIXSBCUEGWYMJ-GRSHGNNSSA-N -2 3 494.400 5.869 40 0 JKABHL CCc1nc(SC(=Cc2ccc(OCc3cccc4ccccc43)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408631235 569982866 /nfs/dbraw/zinc/98/28/66/569982866.db2.gz GQRVDVGDTRKLHF-HMAPJEAMSA-N -2 3 461.543 5.326 40 0 JKABHL CCc1nc(SC(=Cc2cc(Cl)ccc2OCc2ccccc2Cl)C(=O)[O-])n[n-]1 ZINC000408631393 569982948 /nfs/dbraw/zinc/98/29/48/569982948.db2.gz IIZADHJLDHYJAT-YVLHZVERSA-N -2 3 450.347 5.471 40 0 JKABHL CCCc1nc(SC(=Cc2cc(Cl)ccc2OCc2ccc(Cl)c(Cl)c2)C(=O)[O-])n[n-]1 ZINC000408631640 569983094 /nfs/dbraw/zinc/98/30/94/569983094.db2.gz KWPWFHAVRUCCRJ-ZDLGFXPLSA-N -2 3 498.819 6.514 40 0 JKABHL CCOc1cc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000408631784 569983210 /nfs/dbraw/zinc/98/32/10/569983210.db2.gz LKQFDMAKQUEDRI-GRSHGNNSSA-N -2 3 494.400 5.869 40 0 JKABHL CCc1nc(SC(=Cc2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)[O-])n[n-]1 ZINC000408631841 569983376 /nfs/dbraw/zinc/98/33/76/569983376.db2.gz MDCKOSDJODYHAW-YVLHZVERSA-N -2 3 450.347 5.471 40 0 JKABHL CCCc1nc(SC(=Cc2ccccc2OCc2ccc(Br)cc2)C(=O)[O-])n[n-]1 ZINC000408632133 569983458 /nfs/dbraw/zinc/98/34/58/569983458.db2.gz NRBRTCCPIYQPDM-PDGQHHTCSA-N -2 3 474.380 5.317 40 0 JKABHL CCCc1nc(SC(=Cc2ccc(OCc3c(C)cc(C)cc3C)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408632466 569983709 /nfs/dbraw/zinc/98/37/09/569983709.db2.gz QIRZFPMPHOUOIU-XKZIYDEJSA-N -2 3 467.591 5.488 40 0 JKABHL CCCc1nc(SC(=Cc2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)[O-])n[n-]1 ZINC000408633038 569984170 /nfs/dbraw/zinc/98/41/70/569984170.db2.gz VEMXKMQKFPWMGY-WQRHYEAKSA-N -2 3 492.370 5.456 40 0 JKABHL CCCc1nc(SC(=Cc2cc(Cl)c(OCc3ccccc3)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408633112 569984315 /nfs/dbraw/zinc/98/43/15/569984315.db2.gz VYOKWEZUIDZCKO-PDGQHHTCSA-N -2 3 459.955 5.216 40 0 JKABHL CCc1nc(SC(=Cc2cccc(OCc3ccc(Cl)cc3Cl)c2)C(=O)[O-])n[n-]1 ZINC000408633143 569984337 /nfs/dbraw/zinc/98/43/37/569984337.db2.gz WJMGJZPUCJXSBF-MFOYZWKCSA-N -2 3 450.347 5.471 40 0 JKABHL CCCc1nc(SC(=Cc2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408633131 569984359 /nfs/dbraw/zinc/98/43/59/569984359.db2.gz WEJNANGZLDASTN-ODLFYWEKSA-N -2 3 494.400 5.869 40 0 JKABHL O=c1[n-]c(-c2cc(Br)cc(Br)c2[O-])nc2sc3c(c21)CCCC3 ZINC000408735224 570030082 /nfs/dbraw/zinc/03/00/82/570030082.db2.gz OTGORNHNCIXZQS-UHFFFAOYSA-N -2 3 456.159 5.173 40 0 JKABHL O=c1[n-]c(-c2cc(Br)c([O-])c(Br)c2)nc2sc3c(c21)CCCC3 ZINC000408735640 570030231 /nfs/dbraw/zinc/03/02/31/570030231.db2.gz VLDZFBSDGHJODL-UHFFFAOYSA-N -2 3 456.159 5.173 40 0 JKABHL COc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc(Cl)cc3Cl)cc2)cc1C(=O)[O-] ZINC000226857051 570039063 /nfs/dbraw/zinc/03/90/63/570039063.db2.gz LDHWVJCTKURHCH-UHFFFAOYSA-N -2 3 468.314 5.293 40 0 JKABHL O=c1[n-]c(-c2cc(Br)c([O-])c(Br)c2)nc2sc3c(c21)CCCCC3 ZINC000408986699 570092529 /nfs/dbraw/zinc/09/25/29/570092529.db2.gz DAJKDSJTPMQLLA-UHFFFAOYSA-N -2 3 470.186 5.563 40 0 JKABHL CCOc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCC4)cc(I)c1[O-] ZINC000409003790 570097082 /nfs/dbraw/zinc/09/70/82/570097082.db2.gz UXFNCKKLQQOCDD-UHFFFAOYSA-N -2 3 482.343 5.042 40 0 JKABHL Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000409180961 570159072 /nfs/dbraw/zinc/15/90/72/570159072.db2.gz ZRQFIOLWXSGPLB-UHFFFAOYSA-N -2 3 485.414 5.212 40 0 JKABHL