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)c1nnc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2cccnc2)s1 ZINC000004951892 557616600 /nfs/dbraw/zinc/61/66/00/557616600.db2.gz LZJUAWCMEZMDHC-CQSZACIVSA-N -1 1 412.496 3.901 50 30 HHEAMM CC(C)c1nnc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2cccnc2)s1 ZINC000004951899 557616605 /nfs/dbraw/zinc/61/66/05/557616605.db2.gz LZJUAWCMEZMDHC-AWEZNQCLSA-N -1 1 412.496 3.901 50 30 HHEAMM CCCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2 ZINC000005884002 557679270 /nfs/dbraw/zinc/67/92/70/557679270.db2.gz WATIDLPBAMAGSL-INIZCTEOSA-N -1 1 411.483 3.565 50 30 HHEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000006192747 557693724 /nfs/dbraw/zinc/69/37/24/557693724.db2.gz ZYJBHCMYNMCYED-HNNXBMFYSA-N -1 1 410.455 3.521 50 30 HHEAMM Cc1ccc(NC(=O)c2[n-]cnc2N=C2SC[C@@](C)(O)N2c2ccccc2)cc1 ZINC000005800768 557796459 /nfs/dbraw/zinc/79/64/59/557796459.db2.gz BVHRUJINJGFAJZ-VUSVCRIZSA-N -1 1 407.499 3.920 50 30 HHEAMM Cc1ccc(NC(=O)c2nc[n-]c2N=C2SC[C@@](C)(O)N2c2ccccc2)cc1 ZINC000005800768 557796460 /nfs/dbraw/zinc/79/64/60/557796460.db2.gz BVHRUJINJGFAJZ-VUSVCRIZSA-N -1 1 407.499 3.920 50 30 HHEAMM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000019925529 558307889 /nfs/dbraw/zinc/30/78/89/558307889.db2.gz YSEMOJSYBWGWJD-SFHVURJKSA-N -1 1 417.820 3.922 50 30 HHEAMM CSc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1C(=O)N1CCCC1 ZINC000016652528 558798390 /nfs/dbraw/zinc/79/83/90/558798390.db2.gz CYHYUBNZFDYWTK-UHFFFAOYSA-N -1 1 415.540 3.511 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000005052351 559237133 /nfs/dbraw/zinc/23/71/33/559237133.db2.gz RVOXZZNFFSKDNA-INIZCTEOSA-N -1 1 411.395 3.736 50 30 HHEAMM CCc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000018090710 560774984 /nfs/dbraw/zinc/77/49/84/560774984.db2.gz MTTWXBNKOZKVOX-HXUWFJFHSA-N -1 1 411.429 3.831 50 30 HHEAMM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@]2(O)c2ccccc2)cc1 ZINC000102519436 560815657 /nfs/dbraw/zinc/81/56/57/560815657.db2.gz JTECMHGRDGPSFT-PKKMQQDCSA-N -1 1 415.445 3.816 50 30 HHEAMM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2)C1=C([O-])c1ccc2c(c1)OCCO2 ZINC000102571600 560816746 /nfs/dbraw/zinc/81/67/46/560816746.db2.gz FWNBAZWHZFVRPR-GHNGSUTGSA-N -1 1 420.446 3.541 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000102571600 560816748 /nfs/dbraw/zinc/81/67/48/560816748.db2.gz FWNBAZWHZFVRPR-GHNGSUTGSA-N -1 1 420.446 3.541 50 30 HHEAMM CSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccccc2)s1 ZINC000102599937 560817662 /nfs/dbraw/zinc/81/76/62/560817662.db2.gz HVLUCBLCYOFOIX-MRPLLJTBSA-N -1 1 413.480 3.788 50 30 HHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102703017 560820372 /nfs/dbraw/zinc/82/03/72/560820372.db2.gz ZKBHCRVRBNQCTJ-NHFXJNLRSA-N -1 1 420.421 3.627 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102703017 560820373 /nfs/dbraw/zinc/82/03/73/560820373.db2.gz ZKBHCRVRBNQCTJ-NHFXJNLRSA-N -1 1 420.421 3.627 50 30 HHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1OC ZINC000102713504 560823137 /nfs/dbraw/zinc/82/31/37/560823137.db2.gz MIQXQNVUURNMIP-YDJIHCHBSA-N -1 1 420.421 3.627 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1OC ZINC000102713504 560823138 /nfs/dbraw/zinc/82/31/38/560823138.db2.gz MIQXQNVUURNMIP-YDJIHCHBSA-N -1 1 420.421 3.627 50 30 HHEAMM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)c1 ZINC000102888470 560832822 /nfs/dbraw/zinc/83/28/22/560832822.db2.gz NSEATBPMBORHPD-YDJIHCHBSA-N -1 1 404.397 3.856 50 30 HHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)c1 ZINC000102888470 560832824 /nfs/dbraw/zinc/83/28/24/560832824.db2.gz NSEATBPMBORHPD-YDJIHCHBSA-N -1 1 404.397 3.856 50 30 HHEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(OCC(C)C)c(OC)c1)CC(=O)N2 ZINC000086058002 568754018 /nfs/dbraw/zinc/75/40/18/568754018.db2.gz YELOKZHVTYZCFY-CQSZACIVSA-N -1 1 415.515 3.566 50 30 HHEAMM Cc1c([N+](=O)[O-])c(C(=O)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nn1C ZINC000002781594 568808388 /nfs/dbraw/zinc/80/83/88/568808388.db2.gz OIMBUSLHFAYFDI-NSHDSACASA-N -1 1 401.492 3.973 50 30 HHEAMM C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[n-]c(=O)c2[C@@H]1c1ccccc1C ZINC000100951307 568963395 /nfs/dbraw/zinc/96/33/95/568963395.db2.gz URVKYDFPVMJKMX-QGZVFWFLSA-N -1 1 409.511 3.917 50 30 HHEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1cccc(F)c1)C(C(=O)OCC)=C(C)N2 ZINC000008132258 568976719 /nfs/dbraw/zinc/97/67/19/568976719.db2.gz RZZMBADOMITOSV-HNNXBMFYSA-N -1 1 401.463 3.582 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000006694028 569091295 /nfs/dbraw/zinc/09/12/95/569091295.db2.gz BWYSYMNGUOVXTR-OAQYLSRUSA-N -1 1 416.433 3.882 50 30 HHEAMM CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000006784119 569121441 /nfs/dbraw/zinc/12/14/41/569121441.db2.gz OUOZYJGBFBWCGQ-JBCNATCCSA-N -1 1 423.465 3.680 50 30 HHEAMM COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000006786730 569121785 /nfs/dbraw/zinc/12/17/85/569121785.db2.gz YKWOBVOHVBSNBI-JBCNATCCSA-N -1 1 423.465 3.762 50 30 HHEAMM COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000006786745 569121867 /nfs/dbraw/zinc/12/18/67/569121867.db2.gz YKWOBVOHVBSNBI-MRJHHRETSA-N -1 1 423.465 3.762 50 30 HHEAMM C=CCNC(=O)c1cccnc1Oc1cccc([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000065059858 569163817 /nfs/dbraw/zinc/16/38/17/569163817.db2.gz PHONDZQQTGRVDY-UHFFFAOYSA-N -1 1 423.494 3.899 50 30 HHEAMM CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)[N-]c2cccc(C#N)c2)c1 ZINC000065115842 569179664 /nfs/dbraw/zinc/17/96/64/569179664.db2.gz GAKWVRQEZSRWMU-UHFFFAOYSA-N -1 1 410.455 3.589 50 30 HHEAMM COc1ccc(CN=Nc2ccccc2C(=O)[O-])cc1Cn1nnc2ccccc21 ZINC000252679510 569319808 /nfs/dbraw/zinc/31/98/08/569319808.db2.gz NMDGOHQJDPSSEX-UHFFFAOYSA-N -1 1 401.426 3.632 50 30 HHEAMM COc1ccc(/C=N/[N-]S(=O)(=O)c2c(Cl)cc(C)cc2Cl)cc1OC ZINC000002308781 569372833 /nfs/dbraw/zinc/37/28/33/569372833.db2.gz SXPWEFBHYIOHKQ-DJKKODMXSA-N -1 1 403.287 3.631 50 30 HHEAMM COc1cc([C@@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2cc(C)on2)ccc1O ZINC000008770922 571117313 /nfs/dbraw/zinc/11/73/13/571117313.db2.gz VGAMCHNVYWYRIP-QGZVFWFLSA-N -1 1 412.423 3.542 50 30 HHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000008926638 571160272 /nfs/dbraw/zinc/16/02/72/571160272.db2.gz BMXHOSWSWRLACE-MRXNPFEDSA-N -1 1 422.422 3.538 50 30 HHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)c1 ZINC000009244353 571241216 /nfs/dbraw/zinc/24/12/16/571241216.db2.gz FFVBPPUUOSHBAC-LJQANCHMSA-N -1 1 408.385 3.914 50 30 HHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)c1 ZINC000009244354 571241267 /nfs/dbraw/zinc/24/12/67/571241267.db2.gz FFVBPPUUOSHBAC-IBGZPJMESA-N -1 1 408.385 3.914 50 30 HHEAMM Cc1cc([O-])c(C(=O)C=Cc2ccc(-c3ccc(Br)cc3)o2)c(=O)o1 ZINC000028605435 520851990 /nfs/dbraw/zinc/85/19/90/520851990.db2.gz HCWSDUSNWPRFDB-IWHGQQBYSA-N -1 1 401.212 3.937 50 30 HHEAMM COCc1cc(/C=N\[N-]S(=O)(=O)c2c(Cl)cc(C)cc2Cl)ccc1OC ZINC000033352650 522904440 /nfs/dbraw/zinc/90/44/40/522904440.db2.gz QTKHAXNMDJLHSU-UKWGHVSLSA-N -1 1 417.314 3.769 50 30 HHEAMM COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccnc2)c1 ZINC000005445653 557654295 /nfs/dbraw/zinc/65/42/95/557654295.db2.gz MRJIWRSNBHPXAQ-NRFANRHFSA-N -1 1 416.433 3.882 50 30 HHEAMM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102558552 560817908 /nfs/dbraw/zinc/81/79/08/560817908.db2.gz RGYDFUIXAYPPLJ-WOOAAIBNSA-N -1 1 401.378 3.616 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000102558552 560817909 /nfs/dbraw/zinc/81/79/09/560817909.db2.gz RGYDFUIXAYPPLJ-WOOAAIBNSA-N -1 1 401.378 3.616 50 30 HHEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ncccn3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102732715 560822596 /nfs/dbraw/zinc/82/25/96/560822596.db2.gz REQISZOMSJLGMP-YDJIHCHBSA-N -1 1 415.449 3.810 50 30 HHEAMM CCOc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2c2cc(C)on2)ccc1O ZINC000102859757 560831275 /nfs/dbraw/zinc/83/12/75/560831275.db2.gz GRJGYEPSQSSJBA-WOOAAIBNSA-N -1 1 424.409 3.615 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000005800548 568735560 /nfs/dbraw/zinc/73/55/60/568735560.db2.gz BWNHKSMMODOHDZ-SFHVURJKSA-N -1 1 405.366 3.674 50 30 HHEAMM COc1cc([C@@H]2c3c(=O)[n-]c(SC(C)C)nc3NC3=C2C(=O)CCC3)ccc1O ZINC000005860953 568826291 /nfs/dbraw/zinc/82/62/91/568826291.db2.gz RQXJAROMCZJPSX-INIZCTEOSA-N -1 1 413.499 3.549 50 30 HHEAMM CCCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000005923790 568829767 /nfs/dbraw/zinc/82/97/67/568829767.db2.gz UPZUXTKMTUWXTE-QGZVFWFLSA-N -1 1 410.543 3.903 50 30 HHEAMM CN(CCC#N)C(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1Cl ZINC000003265777 568869815 /nfs/dbraw/zinc/86/98/15/568869815.db2.gz MURWZIJVYJPDOZ-UHFFFAOYSA-N -1 1 412.298 3.780 50 30 HHEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC)=C(C)N2 ZINC000007738632 568969339 /nfs/dbraw/zinc/96/93/39/568969339.db2.gz POGQSRWNUYAHCY-AWEZNQCLSA-N -1 1 403.891 3.706 50 30 HHEAMM C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[n-]c(=O)c2[C@@H]1c1cccc(C)c1 ZINC000007990945 568976193 /nfs/dbraw/zinc/97/61/93/568976193.db2.gz HLRUMFYHLHJUPN-QGZVFWFLSA-N -1 1 409.511 3.917 50 30 HHEAMM C=CCOc1c(Br)cc(C=C2SC(=S)[N-]C2=O)cc1OCC ZINC000016406721 569041250 /nfs/dbraw/zinc/04/12/50/569041250.db2.gz HSXUUPMMAIJJFU-WQLSENKSSA-N -1 1 400.319 3.901 50 30 HHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccc(F)cc2)s1 ZINC000006813467 569136793 /nfs/dbraw/zinc/13/67/93/569136793.db2.gz FDUQYSBRKFYPHG-CQSZACIVSA-N -1 1 401.444 3.830 50 30 HHEAMM Cc1cc([O-])c(C(=O)C=Cc2ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc2)c(=O)o1 ZINC000105640244 969253484 /nfs/dbraw/zinc/25/34/84/969253484.db2.gz JBGJDJZKSQNMJN-LXYJYLRBSA-N -1 1 422.277 3.787 50 30 HHEAMM C=CCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(C)c(Cl)c3)cc2)CC1 ZINC000033274704 518884310 /nfs/dbraw/zinc/88/43/10/518884310.db2.gz RFBFGLDMOUUDLZ-UHFFFAOYSA-N -1 1 404.919 3.783 50 30 HHEAMM O=S(=O)([N-]N=Cc1c[nH]nc1-c1ccc(F)cc1)c1cc(Cl)ccc1Cl ZINC000032575550 527203900 /nfs/dbraw/zinc/20/39/00/527203900.db2.gz CTZSHZHYZHAEQW-NKVSQWTQSA-N -1 1 413.261 3.835 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000005595971 557664235 /nfs/dbraw/zinc/66/42/35/557664235.db2.gz NGWOVEFMSOWGLN-MRXNPFEDSA-N -1 1 407.407 3.834 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008740980 557803701 /nfs/dbraw/zinc/80/37/01/557803701.db2.gz JZFYGYMRMMQLSJ-GOSISDBHSA-N -1 1 421.840 3.922 50 30 HHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009186729 557825454 /nfs/dbraw/zinc/82/54/54/557825454.db2.gz ZJPHJPUIOINLPZ-GOSISDBHSA-N -1 1 421.478 3.946 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009186729 557825456 /nfs/dbraw/zinc/82/54/56/557825456.db2.gz ZJPHJPUIOINLPZ-GOSISDBHSA-N -1 1 421.478 3.946 50 30 HHEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cccnc2)cc1 ZINC000013214912 558526285 /nfs/dbraw/zinc/52/62/85/558526285.db2.gz FDULJJSNBPJMRU-LJQANCHMSA-N -1 1 405.410 3.560 50 30 HHEAMM CC(C)c1nnc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccccn2)s1 ZINC000013692400 558856164 /nfs/dbraw/zinc/85/61/64/558856164.db2.gz ZEZKPASYMVPCSQ-AWEZNQCLSA-N -1 1 412.496 3.901 50 30 HHEAMM CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2cc(Cl)c([O-])c(OC)c2)C1=O ZINC000096919998 559011301 /nfs/dbraw/zinc/01/13/01/559011301.db2.gz RWNUUTQXKXGUKI-LFIBNONCSA-N -1 1 415.829 3.881 50 30 HHEAMM COc1ccc(CN=Nc2ccccc2C(=O)[O-])cc1Cn1nnc2ccccc21 ZINC000004837549 559166589 /nfs/dbraw/zinc/16/65/89/559166589.db2.gz NMDGOHQJDPSSEX-YDZHTSKRSA-N -1 1 401.426 3.632 50 30 HHEAMM N#CC(c1nc2ccccc2n1Cc1ccccc1)=C1[N-]S(=O)(=O)c2ccccc21 ZINC000005072493 559241604 /nfs/dbraw/zinc/24/16/04/559241604.db2.gz VYXSWTQMFFVVTB-SFHVURJKSA-N -1 1 412.474 3.883 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2ncccn2)[C@H]1c1cccc(Cl)c1)c1ccc(F)cc1 ZINC000102707436 560820831 /nfs/dbraw/zinc/82/08/31/560820831.db2.gz MOEPEFOXWFKUFT-HVESIFNPSA-N -1 1 409.804 3.895 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102803549 560826630 /nfs/dbraw/zinc/82/66/30/560826630.db2.gz XUQKIIWNGGBCAT-GHNGSUTGSA-N -1 1 423.356 3.657 50 30 HHEAMM COc1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102897323 560834790 /nfs/dbraw/zinc/83/47/90/560834790.db2.gz XZUHRGZNFRLHHY-YDJIHCHBSA-N -1 1 420.421 3.627 50 30 HHEAMM COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000102897323 560834792 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CCOc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2c2cc(C)on2)ccc1O ZINC000009470999 961646071 /nfs/dbraw/zinc/64/60/71/961646071.db2.gz HBPDTLBBQROETM-LJQANCHMSA-N -1 1 424.409 3.772 50 30 HHEAMM Cc1ccc(C=Nn2c(-c3ccc([O-])c(C(N)=O)c3)csc2=NC2CC2)c(C)c1 ZINC000254744949 970577727 /nfs/dbraw/zinc/57/77/27/970577727.db2.gz JAWUPAZWTLEWJW-UHFFFAOYSA-N -1 1 406.511 3.583 50 30 HHEAMM Cc1cc([O-])c(C(=O)C=Cc2cccc(NC(=O)c3ccccc3Cl)c2)c(=O)o1 ZINC000028605428 520852438 /nfs/dbraw/zinc/85/24/38/520852438.db2.gz KAJDUDQVSRLDSF-SQUSKLHYSA-N -1 1 409.825 3.821 50 30 HHEAMM C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nnc(C)s2)cc1 ZINC000002501869 557352896 /nfs/dbraw/zinc/35/28/96/557352896.db2.gz NCHLKERMDMBWOV-QGZVFWFLSA-N -1 1 423.450 3.787 50 30 HHEAMM COc1cc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccnc2)ccc1O ZINC000005445620 557654163 /nfs/dbraw/zinc/65/41/63/557654163.db2.gz QCDYLNIOAOLICA-HXUWFJFHSA-N -1 1 402.406 3.579 50 30 HHEAMM O=C1C(=O)N(c2ccccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000005593790 557663809 /nfs/dbraw/zinc/66/38/09/557663809.db2.gz AZABHEKDQSHBMW-IBGZPJMESA-N -1 1 401.378 3.773 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000005593790 557663810 /nfs/dbraw/zinc/66/38/10/557663810.db2.gz AZABHEKDQSHBMW-IBGZPJMESA-N -1 1 401.378 3.773 50 30 HHEAMM CSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005864562 557677926 /nfs/dbraw/zinc/67/79/26/557677926.db2.gz HEGOJILFEHWNDA-INIZCTEOSA-N -1 1 410.543 3.758 50 30 HHEAMM CSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005864570 557677960 /nfs/dbraw/zinc/67/79/60/557677960.db2.gz FTGSSACNKDXGKV-AWEZNQCLSA-N -1 1 412.471 3.601 50 30 HHEAMM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000009015241 557819366 /nfs/dbraw/zinc/81/93/66/557819366.db2.gz NLUBJGSVUDYSMD-IBGZPJMESA-N -1 1 401.378 3.773 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009015241 557819368 /nfs/dbraw/zinc/81/93/68/557819368.db2.gz NLUBJGSVUDYSMD-IBGZPJMESA-N -1 1 401.378 3.773 50 30 HHEAMM O=C(C=C([O-])C(=O)Nc1ccc(I)cc1)c1ccc(F)cc1 ZINC000101355156 560792269 /nfs/dbraw/zinc/79/22/69/560792269.db2.gz CRPPHXVRDGWEQX-DHDCSXOGSA-N -1 1 411.170 3.694 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000102522026 560815908 /nfs/dbraw/zinc/81/59/08/560815908.db2.gz DAUHGSJLVROKBF-LFVOPCPISA-N -1 1 419.368 3.755 50 30 HHEAMM O=C1C(=O)N(c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000102523346 560816054 /nfs/dbraw/zinc/81/60/54/560816054.db2.gz JPXBJDFNPMAQJM-LFVOPCPISA-N -1 1 401.378 3.616 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102523346 560816057 /nfs/dbraw/zinc/81/60/57/560816057.db2.gz JPXBJDFNPMAQJM-LFVOPCPISA-N -1 1 401.378 3.616 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102692050 560819940 /nfs/dbraw/zinc/81/99/40/560819940.db2.gz JGRVUHXABSTZSO-SELCWUDQSA-N -1 1 405.366 3.518 50 30 HHEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ncccn3)[C@@H]2c2ccccc2)cc1 ZINC000102713755 560823143 /nfs/dbraw/zinc/82/31/43/560823143.db2.gz QSYLREMGTMFJBN-LFVOPCPISA-N -1 1 401.422 3.502 50 30 HHEAMM COc1ccc(Cl)cc1C(=O)C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1cccnc1 ZINC000102742794 560823616 /nfs/dbraw/zinc/82/36/16/560823616.db2.gz PGOSFQJDPHJACM-LFVOPCPISA-N -1 1 421.840 3.765 50 30 HHEAMM CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000102805568 560827142 /nfs/dbraw/zinc/82/71/42/560827142.db2.gz FTJGKWCWZLEXIR-WOOAAIBNSA-N -1 1 408.410 3.909 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000104081717 560847988 /nfs/dbraw/zinc/84/79/88/560847988.db2.gz JAGWWPNQILGWSB-NHFXJNLRSA-N -1 1 416.389 3.927 50 30 HHEAMM C=CCN1C(=O)C(=Cc2ccc(OCc3ccccc3C#N)cc2)C(=O)[N-]C1=S ZINC000000660652 568460121 /nfs/dbraw/zinc/46/01/21/568460121.db2.gz VCAQTPKZYOKPSY-XDHOZWIPSA-N -1 1 403.463 3.790 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000005800552 568735581 /nfs/dbraw/zinc/73/55/81/568735581.db2.gz HSABCBDHBDNSFW-SFHVURJKSA-N -1 1 405.366 3.674 50 30 HHEAMM CC(C)Sc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000005860965 568826273 /nfs/dbraw/zinc/82/62/73/568826273.db2.gz YLCPHAINVIVQAW-KRWDZBQOSA-N -1 1 410.543 3.901 50 30 HHEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ncccn3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008779549 571118470 /nfs/dbraw/zinc/11/84/70/571118470.db2.gz GITCNCIEHAUMFG-IBGZPJMESA-N -1 1 419.412 3.797 50 30 HHEAMM CSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccc(F)cc2)s1 ZINC000008969752 571194374 /nfs/dbraw/zinc/19/43/74/571194374.db2.gz AFBCHFOZLYMPJU-CYBMUJFWSA-N -1 1 417.443 3.775 50 30 HHEAMM COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000009460992 571260546 /nfs/dbraw/zinc/26/05/46/571260546.db2.gz JIYIXVNAQWBVBP-IBGZPJMESA-N -1 1 424.409 3.685 50 30 HHEAMM Cc1cc([O-])c(C(=O)C=Cc2ccc(-c3ccccc3Br)o2)c(=O)o1 ZINC000048532151 968590105 /nfs/dbraw/zinc/59/01/05/968590105.db2.gz LNMWFKZZXLFXQY-POZKEBTKSA-N -1 1 401.212 3.937 50 30 HHEAMM C#CCNC(=O)c1cc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)ccc1Cl ZINC000022762455 518285010 /nfs/dbraw/zinc/28/50/10/518285010.db2.gz PKHNHJWHJBNBFP-UHFFFAOYSA-N -1 1 416.808 3.523 50 30 HHEAMM C=CCn1c(Cc2csc(NC(=O)c3ccc(C(C)=O)s3)n2)n[n-]c1=S ZINC000024865427 519194403 /nfs/dbraw/zinc/19/44/03/519194403.db2.gz ZZSMVCIWXGFEOU-UHFFFAOYSA-N -1 1 405.530 3.690 50 30 HHEAMM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(O)c2)cc1 ZINC000027988024 520879721 /nfs/dbraw/zinc/87/97/21/520879721.db2.gz GHVVGAMKYQDZSM-HXUWFJFHSA-N -1 1 420.421 3.870 50 30 HHEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(O)c2)cc1 ZINC000027988024 520879733 /nfs/dbraw/zinc/87/97/33/520879733.db2.gz GHVVGAMKYQDZSM-HXUWFJFHSA-N -1 1 420.421 3.870 50 30 HHEAMM C[C@]1(c2cc(F)ccc2F)[N-]C(=O)N(Cc2c(F)c(F)c(F)c(F)c2F)C1=O ZINC000022224614 525314202 /nfs/dbraw/zinc/31/42/02/525314202.db2.gz SYLLTOYHXLGBNU-QGZVFWFLSA-N -1 1 406.257 3.628 50 30 HHEAMM CCOc1cc(/C=N/[O-])c(Br)cc1OCC(=O)Nc1ccccc1OC ZINC000000668545 557047164 /nfs/dbraw/zinc/04/71/64/557047164.db2.gz CNXGUGUHBCYARC-KEBDBYFISA-N -1 1 423.263 3.682 50 30 HHEAMM CSc1nc2c(c(=O)[n-]1)[C@H](c1cccc(Br)c1)C1=C(CCCC1=O)N2 ZINC000003630905 557495256 /nfs/dbraw/zinc/49/52/56/557495256.db2.gz TWMAGIJXGXMLPB-CYBMUJFWSA-N -1 1 418.316 3.819 50 30 HHEAMM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccnc2)cc1OC ZINC000005583092 557663438 /nfs/dbraw/zinc/66/34/38/557663438.db2.gz UFHHDGICBFDCRV-NRFANRHFSA-N -1 1 416.433 3.882 50 30 HHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000009462634 557843639 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421.478 3.946 50 30 HHEAMM O=C1C(=N[N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2N1Cc1ccccc1 ZINC000013550306 558843315 /nfs/dbraw/zinc/84/33/15/558843315.db2.gz DHGRWSUBVNEDJU-BSYVCWPDSA-N -1 1 417.381 3.866 50 30 HHEAMM COc1cccc([C@@H]2c3c(=O)[n-]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000004872202 559194485 /nfs/dbraw/zinc/19/44/85/559194485.db2.gz AAADYFOPSANXTQ-AWEZNQCLSA-N -1 1 413.499 3.650 50 30 HHEAMM CCCc1nc2ccccc2c(=O)n1/N=C/c1c([O-])ccc2cc([N+](=O)[O-])ccc21 ZINC000004995328 559225517 /nfs/dbraw/zinc/22/55/17/559225517.db2.gz VMGMIMLKSDJKIL-YDZHTSKRSA-N -1 1 402.410 3.998 50 30 HHEAMM CSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccc(F)cc2)s1 ZINC000102609715 560818878 /nfs/dbraw/zinc/81/88/78/560818878.db2.gz NYTVSTYPDKNKNT-MNWMYKRDSA-N -1 1 417.443 3.618 50 30 HHEAMM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102704036 560820495 /nfs/dbraw/zinc/82/04/95/560820495.db2.gz HSLRJISQOJCZMY-NHFXJNLRSA-N -1 1 420.421 3.627 50 30 HHEAMM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cc(C)on2)cc1OC ZINC000102704036 560820497 /nfs/dbraw/zinc/82/04/97/560820497.db2.gz HSLRJISQOJCZMY-NHFXJNLRSA-N -1 1 420.421 3.627 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102723795 560821533 /nfs/dbraw/zinc/82/15/33/560821533.db2.gz KJXVAKWHONWXQG-IBOXJLQUSA-N -1 1 411.395 3.579 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102731430 560822469 /nfs/dbraw/zinc/82/24/69/560822469.db2.gz LRBZJLPVEJTTPP-YDJIHCHBSA-N -1 1 404.422 3.926 50 30 HHEAMM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)c1 ZINC000102713949 560823150 /nfs/dbraw/zinc/82/31/50/560823150.db2.gz DUVMMCFJAVNLBG-YDJIHCHBSA-N -1 1 420.421 3.627 50 30 HHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)c1 ZINC000102713949 560823151 /nfs/dbraw/zinc/82/31/51/560823151.db2.gz DUVMMCFJAVNLBG-YDJIHCHBSA-N -1 1 420.421 3.627 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102804216 560826830 /nfs/dbraw/zinc/82/68/30/560826830.db2.gz CYCORCAOOBAGCG-SELCWUDQSA-N -1 1 405.366 3.518 50 30 HHEAMM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(F)c2)c1 ZINC000102806106 560827219 /nfs/dbraw/zinc/82/72/19/560827219.db2.gz PPCVAZGTFSPKEQ-NHFXJNLRSA-N -1 1 404.397 3.856 50 30 HHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2cccc(F)c2)c1 ZINC000102806106 560827221 /nfs/dbraw/zinc/82/72/21/560827221.db2.gz PPCVAZGTFSPKEQ-NHFXJNLRSA-N -1 1 404.397 3.856 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccco2)cc1 ZINC000102874409 560830400 /nfs/dbraw/zinc/83/04/00/560830400.db2.gz DWVYQGZDSJPKGS-GROYHEBESA-N -1 1 410.451 3.988 50 30 HHEAMM Cc1c(C(=O)[N-]n2c(C)cc(C)c(C#N)c2=O)c(-c2ccccc2)nn1-c1ccccc1 ZINC000000653156 568459706 /nfs/dbraw/zinc/45/97/06/568459706.db2.gz TVFDXESJCLAKKV-UHFFFAOYSA-N -1 1 423.476 3.882 50 30 HHEAMM CCOc1cc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nccs2)ccc1O ZINC000096336515 568736813 /nfs/dbraw/zinc/73/68/13/568736813.db2.gz VNEPBDGULRAWKY-MRXNPFEDSA-N -1 1 412.423 3.623 50 30 HHEAMM Cc1cc([O-])c(C[N@H+]2CCCC[C@@H]2C(=O)[O-])c2c1C(=O)/C(=C/c1ccc(F)cc1)O2 ZINC000057312345 568826668 /nfs/dbraw/zinc/82/66/68/568826668.db2.gz OHYZKXLFYNKJRD-HPKGMJOESA-N -1 1 411.429 3.895 50 30 HHEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000005931592 568830108 /nfs/dbraw/zinc/83/01/08/568830108.db2.gz URGGXVJUZUCVMH-QGZVFWFLSA-N -1 1 408.527 3.679 50 30 HHEAMM C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[n-]c(=O)c2[C@H]1c1ccccc1C ZINC000100951304 568963276 /nfs/dbraw/zinc/96/32/76/568963276.db2.gz URVKYDFPVMJKMX-KRWDZBQOSA-N -1 1 409.511 3.917 50 30 HHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)c1 ZINC000006160814 569015880 /nfs/dbraw/zinc/01/58/80/569015880.db2.gz BLWZVQBAXDSFQA-LJQANCHMSA-N -1 1 408.385 3.914 50 30 HHEAMM CSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccccc2F)s1 ZINC000102585816 569040373 /nfs/dbraw/zinc/04/03/73/569040373.db2.gz XZDGKOBCFBYTTI-MNWMYKRDSA-N -1 1 417.443 3.618 50 30 HHEAMM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009009075 571210087 /nfs/dbraw/zinc/21/00/87/571210087.db2.gz MFDUVPCDTPNNLW-IBGZPJMESA-N -1 1 401.378 3.773 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000009009075 571210090 /nfs/dbraw/zinc/21/00/90/571210090.db2.gz MFDUVPCDTPNNLW-IBGZPJMESA-N -1 1 401.378 3.773 50 30 HHEAMM COc1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000009507516 571263806 /nfs/dbraw/zinc/26/38/06/571263806.db2.gz KLSJBUWMFOIWFD-FQEVSTJZSA-N -1 1 420.421 3.783 50 30 HHEAMM COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000009507516 571263807 /nfs/dbraw/zinc/26/38/07/571263807.db2.gz KLSJBUWMFOIWFD-FQEVSTJZSA-N -1 1 420.421 3.783 50 30 HHEAMM O=C([O-])CC1S/C(=N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)NC1=O ZINC000009763370 571284771 /nfs/dbraw/zinc/28/47/71/571284771.db2.gz VYHDKRKOEYVMFQ-XBUYPFFFSA-N -1 1 412.254 3.650 50 30 HHEAMM C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nnc(C)s2)cc1 ZINC000002501868 557352815 /nfs/dbraw/zinc/35/28/15/557352815.db2.gz NCHLKERMDMBWOV-KRWDZBQOSA-N -1 1 423.450 3.787 50 30 HHEAMM O=C1C(=O)N(c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000004312282 557539711 /nfs/dbraw/zinc/53/97/11/557539711.db2.gz VIQKGIHJQMFAPV-IBGZPJMESA-N -1 1 401.378 3.773 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000004312282 557539714 /nfs/dbraw/zinc/53/97/14/557539714.db2.gz VIQKGIHJQMFAPV-IBGZPJMESA-N -1 1 401.378 3.773 50 30 HHEAMM CSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005864451 557677956 /nfs/dbraw/zinc/67/79/56/557677956.db2.gz HEGOJILFEHWNDA-MRXNPFEDSA-N -1 1 410.543 3.758 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000009185670 557825392 /nfs/dbraw/zinc/82/53/92/557825392.db2.gz AAAGQEBLGOJLPU-INIZCTEOSA-N -1 1 411.395 3.736 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000012487722 558423632 /nfs/dbraw/zinc/42/36/32/558423632.db2.gz BWYSYMNGUOVXTR-NRFANRHFSA-N -1 1 416.433 3.882 50 30 HHEAMM CSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccc(F)cc2)s1 ZINC000102609718 560818832 /nfs/dbraw/zinc/81/88/32/560818832.db2.gz NYTVSTYPDKNKNT-REQDGWNSSA-N -1 1 417.443 3.618 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc(O)c2)no1 ZINC000102691058 560819917 /nfs/dbraw/zinc/81/99/17/560819917.db2.gz YECBFMGCQLHWBJ-SELCWUDQSA-N -1 1 410.813 3.968 50 30 HHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102703012 560820375 /nfs/dbraw/zinc/82/03/75/560820375.db2.gz ZKBHCRVRBNQCTJ-YDJIHCHBSA-N -1 1 420.421 3.627 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102703012 560820376 /nfs/dbraw/zinc/82/03/76/560820376.db2.gz ZKBHCRVRBNQCTJ-YDJIHCHBSA-N -1 1 420.421 3.627 50 30 HHEAMM COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2c2cc(C)on2)c1OC ZINC000102714233 560823129 /nfs/dbraw/zinc/82/31/29/560823129.db2.gz CQXITBHANCOKGD-SELCWUDQSA-N -1 1 424.409 3.528 50 30 HHEAMM CC(C)c1nnc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2cccnc2)s1 ZINC000102741125 560823579 /nfs/dbraw/zinc/82/35/79/560823579.db2.gz KQTUULPGSMXBOG-SXWSKBOKSA-N -1 1 412.496 3.744 50 30 HHEAMM COc1ccc(F)cc1C(=O)C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1ccc(F)cc1 ZINC000102737349 560824512 /nfs/dbraw/zinc/82/45/12/560824512.db2.gz HRNJKRPPRSWZOI-NHFXJNLRSA-N -1 1 422.387 3.995 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1C ZINC000102806327 560827278 /nfs/dbraw/zinc/82/72/78/560827278.db2.gz FXJKDLDXOVGMBW-YDJIHCHBSA-N -1 1 404.422 3.926 50 30 HHEAMM O=C1C(=O)N(c2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000102800999 560828511 /nfs/dbraw/zinc/82/85/11/560828511.db2.gz LXBVDRLZGSCKHK-WOOAAIBNSA-N -1 1 401.378 3.616 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102800999 560828513 /nfs/dbraw/zinc/82/85/13/560828513.db2.gz LXBVDRLZGSCKHK-WOOAAIBNSA-N -1 1 401.378 3.616 50 30 HHEAMM Cc1cc(C(F)F)n2nc(C(=O)[N-]c3sc4c(c3C#N)CC[C@H](C)C4)nc2n1 ZINC000000815232 568490126 /nfs/dbraw/zinc/49/01/26/568490126.db2.gz HRUFOKUREVQWJG-QMMMGPOBSA-N -1 1 402.430 3.681 50 30 HHEAMM COc1ccccc1[C@H]1C(C(=O)c2ccc(F)cc2)=C([O-])C(=O)N1c1cc(C)on1 ZINC000005800523 568735607 /nfs/dbraw/zinc/73/56/07/568735607.db2.gz HZVSSRCYFQNUHP-IBGZPJMESA-N -1 1 408.385 3.914 50 30 HHEAMM C=CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)[N-]C1=S ZINC000012343710 568994839 /nfs/dbraw/zinc/99/48/39/568994839.db2.gz UBAPHXPJYNDKID-UVTDQMKNSA-N -1 1 406.385 3.778 50 30 HHEAMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)[N-]C1=S ZINC000000683804 569005962 /nfs/dbraw/zinc/00/59/62/569005962.db2.gz ZJUXWPOZZYUDAG-LDADJPATSA-N -1 1 412.898 3.732 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1C ZINC000102806325 569041704 /nfs/dbraw/zinc/04/17/04/569041704.db2.gz FXJKDLDXOVGMBW-NHFXJNLRSA-N -1 1 404.422 3.926 50 30 HHEAMM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@]2(O)c2ccccc2)cc1 ZINC000006784055 569120640 /nfs/dbraw/zinc/12/06/40/569120640.db2.gz YJJUMWSBYKXSLL-VWLOTQADSA-N -1 1 415.445 3.972 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000008742372 571110554 /nfs/dbraw/zinc/11/05/54/571110554.db2.gz KQGBGRFPCDMIPA-QGZVFWFLSA-N -1 1 409.354 3.576 50 30 HHEAMM CCN(CC)c1ccc(C=Nn2cc([O-])c(-c3nc4ccccc4s3)c2N)cc1 ZINC000254839138 970581223 /nfs/dbraw/zinc/58/12/23/970581223.db2.gz BVLNHPRVSCSZHC-UHFFFAOYSA-N -1 1 405.527 3.689 50 30 HHEAMM COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000102715616 525212769 /nfs/dbraw/zinc/21/27/69/525212769.db2.gz YUOVKHXTWGUMPC-LFVOPCPISA-N -1 1 408.385 3.757 50 30 HHEAMM CSc1nc2c(c(=O)[n-]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005864461 557677898 /nfs/dbraw/zinc/67/78/98/557677898.db2.gz FTGSSACNKDXGKV-CQSZACIVSA-N -1 1 412.471 3.601 50 30 HHEAMM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nncs2)cc1 ZINC000008744031 557804286 /nfs/dbraw/zinc/80/42/86/557804286.db2.gz AVWBETWPCOWMMH-QGZVFWFLSA-N -1 1 407.451 3.638 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000009313355 557836341 /nfs/dbraw/zinc/83/63/41/557836341.db2.gz NKSKUIXVLOPIME-LJQANCHMSA-N -1 1 419.368 3.912 50 30 HHEAMM COc1cc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccn2)ccc1O ZINC000013118861 558516807 /nfs/dbraw/zinc/51/68/07/558516807.db2.gz FORQNMJDOADJNA-HXUWFJFHSA-N -1 1 402.406 3.579 50 30 HHEAMM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccn2)c(OC)c1 ZINC000100331860 559195465 /nfs/dbraw/zinc/19/54/65/559195465.db2.gz DMCNGYMAAZCMEA-JBCNATCCSA-N -1 1 416.433 3.725 50 30 HHEAMM COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000102805617 560827116 /nfs/dbraw/zinc/82/71/16/560827116.db2.gz UAAPLPXSVDZZKP-WOOAAIBNSA-N -1 1 408.385 3.757 50 30 HHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)s1 ZINC000102797298 560827961 /nfs/dbraw/zinc/82/79/61/560827961.db2.gz BMONJCCXMAHADJ-UYTDBDHRSA-N -1 1 413.405 3.751 50 30 HHEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102801835 560828781 /nfs/dbraw/zinc/82/87/81/560828781.db2.gz SUNRXROFJJEGCB-NHFXJNLRSA-N -1 1 415.405 3.925 50 30 HHEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102802468 560828841 /nfs/dbraw/zinc/82/88/41/560828841.db2.gz NHNQXZSEVNYXEO-NHFXJNLRSA-N -1 1 415.405 3.925 50 30 HHEAMM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000102894503 560833275 /nfs/dbraw/zinc/83/32/75/560833275.db2.gz PFKLDUAOKDJOQX-YDJIHCHBSA-N -1 1 404.422 3.926 50 30 HHEAMM Cc1cc([O-])c(C(=O)C=Cc2cccc(NC(=O)c3ccccc3Cl)c2)c(=O)o1 ZINC000105639864 560876522 /nfs/dbraw/zinc/87/65/22/560876522.db2.gz KAJDUDQVSRLDSF-GDCKJWNLSA-N -1 1 409.825 3.821 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000005800506 568735229 /nfs/dbraw/zinc/73/52/29/568735229.db2.gz BWNHKSMMODOHDZ-GOSISDBHSA-N -1 1 405.366 3.674 50 30 HHEAMM CCCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(O)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000005923871 568829816 /nfs/dbraw/zinc/82/98/16/568829816.db2.gz UCQWIIVDJGKVFV-INIZCTEOSA-N -1 1 413.499 3.551 50 30 HHEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000005931590 568830147 /nfs/dbraw/zinc/83/01/47/568830147.db2.gz URGGXVJUZUCVMH-KRWDZBQOSA-N -1 1 408.527 3.679 50 30 HHEAMM COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000019790210 569429845 /nfs/dbraw/zinc/42/98/45/569429845.db2.gz SMSUXIQJIGEJTM-NRFANRHFSA-N -1 1 423.465 3.919 50 30 biogenic HHEAMM C=CCN1c2cc([N-]S(=O)(=O)c3cccc(C)c3)ccc2OCC(C)(C)C1=O ZINC000009171192 571233946 /nfs/dbraw/zinc/23/39/46/571233946.db2.gz QFSZPPAYKUJUSJ-UHFFFAOYSA-N -1 1 400.500 3.733 50 30 HHEAMM Cc1cc([O-])c(C(=O)C=Cc2ccc(-c3ccccc3Br)o2)c(=O)o1 ZINC000048532153 968589680 /nfs/dbraw/zinc/58/96/80/968589680.db2.gz LNMWFKZZXLFXQY-XOWYPZSQSA-N -1 1 401.212 3.937 50 30 HHEAMM Cc1cc([O-])c(C(=O)C=Cc2cccc(NC(=O)c3ccc(Cl)cc3)c2)c(=O)o1 ZINC000105640086 969253392 /nfs/dbraw/zinc/25/33/92/969253392.db2.gz FPHXEUIUUNOJPY-KYRNDMNFSA-N -1 1 409.825 3.821 50 30 HHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2F)s1 ZINC000006444681 557702720 /nfs/dbraw/zinc/70/27/20/557702720.db2.gz YWUAQNYCKXZSCD-INIZCTEOSA-N -1 1 413.405 3.908 50 30 HHEAMM COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nncs2)cc1 ZINC000008744030 557804399 /nfs/dbraw/zinc/80/43/99/557804399.db2.gz AVWBETWPCOWMMH-KRWDZBQOSA-N -1 1 407.451 3.638 50 30 HHEAMM CCc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000019848748 558295078 /nfs/dbraw/zinc/29/50/78/558295078.db2.gz MTTWXBNKOZKVOX-FQEVSTJZSA-N -1 1 411.429 3.831 50 30 HHEAMM O=C1C(=N[N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2N1c1ccccc1 ZINC000100327175 559194422 /nfs/dbraw/zinc/19/44/22/559194422.db2.gz SDRFOQWINUVXAK-QOCHGBHMSA-N -1 1 403.354 3.998 50 30 HHEAMM CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000102705406 560820563 /nfs/dbraw/zinc/82/05/63/560820563.db2.gz DCTHGMQWFZTKNR-LFVOPCPISA-N -1 1 408.410 3.991 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102803545 560826542 /nfs/dbraw/zinc/82/65/42/560826542.db2.gz XUQKIIWNGGBCAT-SELCWUDQSA-N -1 1 423.356 3.657 50 30 HHEAMM CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cccnc2)cc1 ZINC000102895146 560833196 /nfs/dbraw/zinc/83/31/96/560833196.db2.gz FUUJDXRFQCVNNQ-YDJIHCHBSA-N -1 1 419.437 3.793 50 30 HHEAMM CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1ccccc1 ZINC000020309369 568598314 /nfs/dbraw/zinc/59/83/14/568598314.db2.gz CNONCLAELZUHNS-NRFANRHFSA-N -1 1 416.477 3.685 50 30 HHEAMM COc1cc([C@H]2c3c(=O)[n-]c(SC(C)C)nc3NC3=C2C(=O)CCC3)ccc1O ZINC000005860817 568826254 /nfs/dbraw/zinc/82/62/54/568826254.db2.gz RQXJAROMCZJPSX-MRXNPFEDSA-N -1 1 413.499 3.549 50 30 HHEAMM COc1ccc(S(=O)(=O)[N-]c2cccc(C#Cc3ccccc3)c2)cc1NC(C)=O ZINC000012560622 568858317 /nfs/dbraw/zinc/85/83/17/568858317.db2.gz HVVVPRYHKYQYRK-UHFFFAOYSA-N -1 1 420.490 3.854 50 30 HHEAMM C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[n-]c(=O)c2[C@@H]1c1cccs1 ZINC000007990973 568976065 /nfs/dbraw/zinc/97/60/65/568976065.db2.gz HLOZLALPOMOFQG-CQSZACIVSA-N -1 1 401.513 3.670 50 30 HHEAMM C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[n-]c(=O)c2[C@H]1c1cccs1 ZINC000007990972 568976131 /nfs/dbraw/zinc/97/61/31/568976131.db2.gz HLOZLALPOMOFQG-AWEZNQCLSA-N -1 1 401.513 3.670 50 30 HHEAMM C=CCN1C(=O)C(=Cc2cc(C)n(-c3ccc([N+](=O)[O-])cc3C)c2C)C(=O)[N-]C1=S ZINC000013894690 569001006 /nfs/dbraw/zinc/00/10/06/569001006.db2.gz KQQUDNWUFIXXCI-BOPFTXTBSA-N -1 1 424.482 3.964 50 30 HHEAMM C=CCN1C(=O)C(=Cc2cc(C)n(-c3ccc([N+](=O)[O-])cc3C)c2C)C(=O)[N-]C1=S ZINC000001175340 569006362 /nfs/dbraw/zinc/00/63/62/569006362.db2.gz KQQUDNWUFIXXCI-GZTJUZNOSA-N -1 1 424.482 3.964 50 30 HHEAMM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000005885849 569072109 /nfs/dbraw/zinc/07/21/09/569072109.db2.gz GJWMBQNTKLZFKV-QGZVFWFLSA-N -1 1 407.451 3.638 50 30 HHEAMM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nnc(C)s2)cc1 ZINC000005885849 569072110 /nfs/dbraw/zinc/07/21/10/569072110.db2.gz GJWMBQNTKLZFKV-QGZVFWFLSA-N -1 1 407.451 3.638 50 30 HHEAMM N#Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)NC2CCCCC2)c1 ZINC000064862262 569110513 /nfs/dbraw/zinc/11/05/13/569110513.db2.gz VNDGQGFMYDMVBC-UHFFFAOYSA-N -1 1 424.526 3.764 50 30 HHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccc2)cc1 ZINC000006849438 569280211 /nfs/dbraw/zinc/28/02/11/569280211.db2.gz XGYUCTPZRVEMOC-QGZVFWFLSA-N -1 1 407.451 3.638 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccc2)cc1 ZINC000006849438 569280212 /nfs/dbraw/zinc/28/02/12/569280212.db2.gz XGYUCTPZRVEMOC-QGZVFWFLSA-N -1 1 407.451 3.638 50 30 HHEAMM N#Cc1c2c(sc1NC(=O)CSc1nc(-c3ccccc3)cc(=O)[n-]1)CCC2 ZINC000011905617 569399038 /nfs/dbraw/zinc/39/90/38/569399038.db2.gz OUPPGQHVASIUIQ-UHFFFAOYSA-N -1 1 408.508 3.590 50 30 HHEAMM Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000013004949 569406501 /nfs/dbraw/zinc/40/65/01/569406501.db2.gz MUJZGEYLZGDXHP-OAQYLSRUSA-N -1 1 422.481 3.504 50 30 HHEAMM COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2c2cc(C)on2)c1OC ZINC000008827566 571122537 /nfs/dbraw/zinc/12/25/37/571122537.db2.gz DDZRRCSDDCREHW-GOSISDBHSA-N -1 1 424.409 3.685 50 30 HHEAMM C=CCNC(=O)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000065074493 967366496 /nfs/dbraw/zinc/36/64/96/967366496.db2.gz CNBLRBRFMVJYIL-UHFFFAOYSA-N -1 1 409.467 3.591 50 30 HHEAMM Cc1cc([O-])c(C(=O)C=Cc2cccc(NC(=O)c3ccc(Cl)cc3)c2)c(=O)o1 ZINC000105640094 969253504 /nfs/dbraw/zinc/25/35/04/969253504.db2.gz FPHXEUIUUNOJPY-CSBXVMIQSA-N -1 1 409.825 3.821 50 30 HHEAMM N#Cc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])cc1 ZINC000254756732 970577701 /nfs/dbraw/zinc/57/77/01/970577701.db2.gz DLXYRDKWPFIWHX-UHFFFAOYSA-N -1 1 421.438 3.713 50 30 HHEAMM C=CCn1c(Cc2csc(NC(=O)c3cccnc3SC)n2)n[n-]c1=S ZINC000030688689 519193316 /nfs/dbraw/zinc/19/33/16/519193316.db2.gz WQTIBNBFRBABNW-UHFFFAOYSA-N -1 1 404.546 3.543 50 30 HHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3cc(C)ccc3C)[C@@H]2c2ccc(O)cc2)s1 ZINC000001142252 557205068 /nfs/dbraw/zinc/20/50/68/557205068.db2.gz XCEMJNSRQGHBNU-SFHVURJKSA-N -1 1 421.478 3.952 50 30 HHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccccc2F)s1 ZINC000004427695 557554583 /nfs/dbraw/zinc/55/45/83/557554583.db2.gz MYOQEGNZTKUOQK-CQSZACIVSA-N -1 1 401.444 3.830 50 30 HHEAMM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccn2)cc1OC ZINC000004475761 558597342 /nfs/dbraw/zinc/59/73/42/558597342.db2.gz SEGOXCWUHNJFPU-NRFANRHFSA-N -1 1 416.433 3.882 50 30 HHEAMM CC(=NNc1nc([O-])c(CC(=O)Nc2cccc(C)c2C)s1)c1ccc(F)cc1 ZINC000005101347 558781656 /nfs/dbraw/zinc/78/16/56/558781656.db2.gz ZYQDQBKPGCZPQD-VBYICHLGSA-N -1 1 412.490 3.783 50 30 HHEAMM N#Cc1ccsc1NC(=O)c1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000005184691 559290597 /nfs/dbraw/zinc/29/05/97/559290597.db2.gz GPSCPGINABARHD-UHFFFAOYSA-N -1 1 401.444 3.812 50 30 HHEAMM COc1ccc(OC)c(C(=O)C=C([O-])C(=O)Nc2ccc(Br)cc2)c1 ZINC000101355625 560792472 /nfs/dbraw/zinc/79/24/72/560792472.db2.gz KGXFSRSECTYHQH-YBEGLDIGSA-N -1 1 406.232 3.730 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2ncccn2)[C@@H]1c1cccc(Cl)c1)c1ccc(F)cc1 ZINC000102707432 560820804 /nfs/dbraw/zinc/82/08/04/560820804.db2.gz MOEPEFOXWFKUFT-GROYHEBESA-N -1 1 409.804 3.895 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102729158 560822126 /nfs/dbraw/zinc/82/21/26/560822126.db2.gz ZEOCEWCWBYHKAH-SELCWUDQSA-N -1 1 423.356 3.657 50 30 HHEAMM CC(C)c1nnc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccco2)s1 ZINC000102738952 560824780 /nfs/dbraw/zinc/82/47/80/560824780.db2.gz YDYPONREOIFQBR-REQDGWNSSA-N -1 1 401.469 3.942 50 30 HHEAMM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccn2)cc1OC ZINC000103527056 560842950 /nfs/dbraw/zinc/84/29/50/560842950.db2.gz ZDVZNGMFKKFHRR-AGGMBTAESA-N -1 1 416.433 3.725 50 30 HHEAMM O=c1c2c3c(sc2ncn1/N=C/c1ccc([O-])c(Br)c1)CCCC3 ZINC000001091343 568769278 /nfs/dbraw/zinc/76/92/78/568769278.db2.gz IOPFEDYMVREMJX-DNTJNYDQSA-N -1 1 404.289 3.687 50 30 HHEAMM COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)OCc3ccc(C#N)cc3)cc2)cc1 ZINC000003251211 568867896 /nfs/dbraw/zinc/86/78/96/568867896.db2.gz UXYYQIYKLNHJDE-UHFFFAOYSA-N -1 1 422.462 3.725 50 30 HHEAMM C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[n-]c(=O)c2[C@@H]1c1cccc(F)c1 ZINC000008132272 568976761 /nfs/dbraw/zinc/97/67/61/568976761.db2.gz JOBGWLSZEFVKFU-MRXNPFEDSA-N -1 1 413.474 3.748 50 30 HHEAMM COc1ccccc1NC(=O)c1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000089481773 569061124 /nfs/dbraw/zinc/06/11/24/569061124.db2.gz BHPAHDBZXRBWLF-UHFFFAOYSA-N -1 1 407.451 3.620 50 30 HHEAMM N#Cc1cnc(Cl)c([N-]S(=O)(=O)c2ccc(Br)cc2Cl)c1 ZINC000170609109 569244891 /nfs/dbraw/zinc/24/48/91/569244891.db2.gz ZNQZFXHWEWDQES-UHFFFAOYSA-N -1 1 407.076 3.823 50 30 HHEAMM CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ccc(C)cc1)CCCC2 ZINC000002235791 569321615 /nfs/dbraw/zinc/32/16/15/569321615.db2.gz HJMHNSKYNZLKEU-UHFFFAOYSA-N -1 1 422.528 3.827 50 30 HHEAMM CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)c1ccc(C)cc1)CCCC2 ZINC000002235791 569321617 /nfs/dbraw/zinc/32/16/17/569321617.db2.gz HJMHNSKYNZLKEU-UHFFFAOYSA-N -1 1 422.528 3.827 50 30 HHEAMM CCCCCCCn1c([O-])c([C@@H]2c3[nH]c4ccccc4c3CCN2CC)c(=O)[nH]c1=O ZINC000070707638 569413853 /nfs/dbraw/zinc/41/38/53/569413853.db2.gz LKDINEARPUGDJG-OAQYLSRUSA-N -1 1 424.545 3.661 50 30 biogenic HHEAMM N#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccc([O-])cc1 ZINC000019337726 569419811 /nfs/dbraw/zinc/41/98/11/569419811.db2.gz YRFBDPFKURPMJF-UHFFFAOYSA-N -1 1 416.462 3.615 50 30 HHEAMM COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000008743708 571110834 /nfs/dbraw/zinc/11/08/34/571110834.db2.gz KXOZAMDAQLQRIB-IBGZPJMESA-N -1 1 408.385 3.914 50 30 HHEAMM O=C1C(=O)N(c2ccccn2)[C@H](c2ccccc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009009074 571210043 /nfs/dbraw/zinc/21/00/43/571210043.db2.gz MFDUVPCDTPNNLW-LJQANCHMSA-N -1 1 401.378 3.773 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000009009074 571210046 /nfs/dbraw/zinc/21/00/46/571210046.db2.gz MFDUVPCDTPNNLW-LJQANCHMSA-N -1 1 401.378 3.773 50 30 HHEAMM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000009008533 571210111 /nfs/dbraw/zinc/21/01/11/571210111.db2.gz WMJUYQCSTNRIHQ-GHNGSUTGSA-N -1 1 417.820 3.766 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000009328871 571248352 /nfs/dbraw/zinc/24/83/52/571248352.db2.gz KSVNMRUNCKPWDR-LJQANCHMSA-N -1 1 419.393 3.983 50 30 HHEAMM Cc1cc([O-])c(C(=O)C=Cc2ccc(-c3ccc(Br)cc3)o2)c(=O)o1 ZINC000048532137 968589718 /nfs/dbraw/zinc/58/97/18/968589718.db2.gz HCWSDUSNWPRFDB-POZKEBTKSA-N -1 1 401.212 3.937 50 30 HHEAMM CCOc1cc(C=CC(=O)c2c([O-])cc(C)oc2=O)ccc1OCc1ccccc1 ZINC000103085737 969199541 /nfs/dbraw/zinc/19/95/41/969199541.db2.gz RDTZZIVGKAXDMT-NMXNWIABSA-N -1 1 406.434 3.893 50 30 HHEAMM C=CCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1 ZINC000033274702 518884444 /nfs/dbraw/zinc/88/44/44/518884444.db2.gz ITPLEFAFMHSZIM-UHFFFAOYSA-N -1 1 408.882 3.614 50 30 HHEAMM O=C1c2ccccc2C2=C1[C@H](c1ccccc1)c1c(=O)[n-]c(N3CCCCC3)nc1N2 ZINC000040382609 527133141 /nfs/dbraw/zinc/13/31/41/527133141.db2.gz ALALWMVXNXVJML-SFHVURJKSA-N -1 1 410.477 3.925 50 30 HHEAMM COc1ccc([C@@H]2c3c(=O)[n-]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000005129300 557637576 /nfs/dbraw/zinc/63/75/76/557637576.db2.gz SWFZFCNBXPUFAL-HNNXBMFYSA-N -1 1 413.499 3.650 50 30 HHEAMM COc1ccc(C=Nn2cn[n-]c2=S)cc1COc1c(F)c(F)cc(F)c1F ZINC000002789871 557759723 /nfs/dbraw/zinc/75/97/23/557759723.db2.gz ZZOACUXSVUIIDL-TXNBCWFRSA-N -1 1 412.368 3.967 50 30 HHEAMM COc1cccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000008827516 557811064 /nfs/dbraw/zinc/81/10/64/557811064.db2.gz HFYLXCZOPNBZRR-LJQANCHMSA-N -1 1 420.421 3.783 50 30 HHEAMM COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cc(C)on2)c1OC ZINC000008827516 557811065 /nfs/dbraw/zinc/81/10/65/557811065.db2.gz HFYLXCZOPNBZRR-LJQANCHMSA-N -1 1 420.421 3.783 50 30 HHEAMM COc1cc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccn2)ccc1O ZINC000013118860 558516738 /nfs/dbraw/zinc/51/67/38/558516738.db2.gz FORQNMJDOADJNA-FQEVSTJZSA-N -1 1 402.406 3.579 50 30 HHEAMM Cc1sc2c(c1C)C(=O)/C(=N\[N-]c1cccc(C(F)(F)F)c1)S(=O)(=O)N2C ZINC000013466195 558533356 /nfs/dbraw/zinc/53/33/56/558533356.db2.gz TWSFAGUTGJXYAV-KGENOOAVSA-N -1 1 417.434 3.772 50 30 HHEAMM CCCc1cc(=O)[n-]c(NN=Cc2ccc(OCc3ccccc3F)c(OC)c2)n1 ZINC000004423979 558543795 /nfs/dbraw/zinc/54/37/95/558543795.db2.gz ZTZSNQNEFQTXTG-ZMOGYAJESA-N -1 1 410.449 3.895 50 30 HHEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ncccn3)[C@@H]2c2ccccc2)cc1 ZINC000018204411 560784089 /nfs/dbraw/zinc/78/40/89/560784089.db2.gz XXEWWRWOYLZLNV-LJQANCHMSA-N -1 1 401.422 3.658 50 30 HHEAMM COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000102733922 560822753 /nfs/dbraw/zinc/82/27/53/560822753.db2.gz RWSWXLUYOUEPKZ-WOOAAIBNSA-N -1 1 424.409 3.528 50 30 HHEAMM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)c1 ZINC000102803827 560826596 /nfs/dbraw/zinc/82/65/96/560826596.db2.gz YUYXMZXSDLNFEB-NHFXJNLRSA-N -1 1 420.421 3.627 50 30 HHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)c1 ZINC000102803827 560826598 /nfs/dbraw/zinc/82/65/98/560826598.db2.gz YUYXMZXSDLNFEB-NHFXJNLRSA-N -1 1 420.421 3.627 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102800583 560828571 /nfs/dbraw/zinc/82/85/71/560828571.db2.gz KYDIVMZZFKJDOO-LFVOPCPISA-N -1 1 419.393 3.826 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccco2)cc1 ZINC000102874411 560830395 /nfs/dbraw/zinc/83/03/95/560830395.db2.gz DWVYQGZDSJPKGS-HVESIFNPSA-N -1 1 410.451 3.988 50 30 HHEAMM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nccs2)cc1OC ZINC000102864466 560832489 /nfs/dbraw/zinc/83/24/89/560832489.db2.gz PYMCAVNGTJBYPH-SELCWUDQSA-N -1 1 422.462 3.787 50 30 HHEAMM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nccs2)cc1OC ZINC000102864466 560832491 /nfs/dbraw/zinc/83/24/91/560832491.db2.gz PYMCAVNGTJBYPH-SELCWUDQSA-N -1 1 422.462 3.787 50 30 HHEAMM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)c1 ZINC000102888466 560832789 /nfs/dbraw/zinc/83/27/89/560832789.db2.gz NSEATBPMBORHPD-NHFXJNLRSA-N -1 1 404.397 3.856 50 30 HHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)c1 ZINC000102888466 560832791 /nfs/dbraw/zinc/83/27/91/560832791.db2.gz NSEATBPMBORHPD-NHFXJNLRSA-N -1 1 404.397 3.856 50 30 HHEAMM Cc1nc2[n-]c(NC(=O)[C@H](C)Oc3ccccc3)nn2c(=O)c1Cc1ccccc1 ZINC000020463235 568609919 /nfs/dbraw/zinc/60/99/19/568609919.db2.gz CSFIZXRRLCBANC-HNNXBMFYSA-N -1 1 403.442 3.785 50 30 HHEAMM C=CCN1C(=O)C(=Cc2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C(=O)[N-]C1=S ZINC000001175429 568821354 /nfs/dbraw/zinc/82/13/54/568821354.db2.gz DBNJQQROVDVYAX-LICLKQGHSA-N -1 1 410.455 3.655 50 30 HHEAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCC#Cc3ccccc3)cc2)cc1C ZINC000012584203 568865562 /nfs/dbraw/zinc/86/55/62/568865562.db2.gz GZAGOQNLKONPGV-UHFFFAOYSA-N -1 1 418.518 3.886 50 30 HHEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1sccc1C)C(C(=O)OCC)=C(C)N2 ZINC000008135234 568976811 /nfs/dbraw/zinc/97/68/11/568976811.db2.gz CFSYTCXHHWUDKM-CYBMUJFWSA-N -1 1 403.529 3.812 50 30 HHEAMM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nccs2)ccc1O ZINC000006739625 569106065 /nfs/dbraw/zinc/10/60/65/569106065.db2.gz JTZMQLXQCPJJLW-KRWDZBQOSA-N -1 1 408.435 3.640 50 30 HHEAMM COc1cc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nccs2)ccc1O ZINC000006739625 569106066 /nfs/dbraw/zinc/10/60/66/569106066.db2.gz JTZMQLXQCPJJLW-KRWDZBQOSA-N -1 1 408.435 3.640 50 30 HHEAMM COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nccs2)ccc1O ZINC000006739623 569106089 /nfs/dbraw/zinc/10/60/89/569106089.db2.gz JTZMQLXQCPJJLW-QGZVFWFLSA-N -1 1 408.435 3.640 50 30 HHEAMM COc1cc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nccs2)ccc1O ZINC000006739623 569106090 /nfs/dbraw/zinc/10/60/90/569106090.db2.gz JTZMQLXQCPJJLW-QGZVFWFLSA-N -1 1 408.435 3.640 50 30 HHEAMM CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)[N-]c2cccc(C#N)c2)c1 ZINC000065116351 569179822 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C=CCn1c(SCC(=O)c2ccc([O-])cc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000016726665 569005450 /nfs/dbraw/zinc/00/54/50/569005450.db2.gz UNXAUERMXAITON-IBGZPJMESA-N -1 1 409.467 3.657 50 30 HHEAMM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@]2(O)c2ccccc2)cc1 ZINC000013107173 569409188 /nfs/dbraw/zinc/40/91/88/569409188.db2.gz YJJUMWSBYKXSLL-RUZDIDTESA-N -1 1 415.445 3.972 50 30 HHEAMM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)c1 ZINC000008772151 571117666 /nfs/dbraw/zinc/11/76/66/571117666.db2.gz RJSGUTSUGJLROV-HXUWFJFHSA-N -1 1 420.421 3.783 50 30 HHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)c1 ZINC000008772151 571117667 /nfs/dbraw/zinc/11/76/67/571117667.db2.gz RJSGUTSUGJLROV-HXUWFJFHSA-N -1 1 420.421 3.783 50 30 HHEAMM N#Cc1ccc(CSc2nnc([N-]C(=O)c3csc([N+](=O)[O-])c3)s2)cc1 ZINC000040140474 571191759 /nfs/dbraw/zinc/19/17/59/571191759.db2.gz CVMSUCOATBGXHV-UHFFFAOYSA-N -1 1 403.470 3.924 50 30 HHEAMM C=CCN1c2ccc([N-]S(=O)(=O)c3ccc(F)cc3C)cc2OCC(C)(C)C1=O 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3.627 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1 ZINC000102805130 560827121 /nfs/dbraw/zinc/82/71/21/560827121.db2.gz RUTRORKAMUGOJH-YDJIHCHBSA-N -1 1 420.421 3.627 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102929764 560835944 /nfs/dbraw/zinc/83/59/44/560835944.db2.gz OUTJLZZGODSGGG-UYTDBDHRSA-N -1 1 407.407 3.678 50 30 HHEAMM CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1ccccc1 ZINC000020309372 568598110 /nfs/dbraw/zinc/59/81/10/568598110.db2.gz CNONCLAELZUHNS-OAQYLSRUSA-N -1 1 416.477 3.685 50 30 HHEAMM C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[n-]c(=O)c2[C@@H]1c1cccc(F)c1 ZINC000008132266 568976710 /nfs/dbraw/zinc/97/67/10/568976710.db2.gz ANNQXTZVMZBJFK-MRXNPFEDSA-N -1 1 415.490 3.972 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000013003383 569406504 /nfs/dbraw/zinc/40/65/04/569406504.db2.gz KQGBGRFPCDMIPA-KRWDZBQOSA-N -1 1 409.354 3.576 50 30 HHEAMM Cn1c(=O)oc2cc(NC(=O)c3c([O-])cnc4c(Br)cccc43)ccc21 ZINC000328593892 569415598 /nfs/dbraw/zinc/41/55/98/569415598.db2.gz XAEGFSDBCVIVRB-UHFFFAOYSA-N -1 1 414.215 3.784 50 30 HHEAMM O=C([O-])CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F ZINC000019348007 569420172 /nfs/dbraw/zinc/42/01/72/569420172.db2.gz CHFXGVQIMBWUMV-KRWDZBQOSA-N -1 1 403.793 3.532 50 30 HHEAMM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2)C1=C([O-])c1ccc2c(c1)OCCO2 ZINC000009329838 571248680 /nfs/dbraw/zinc/24/86/80/571248680.db2.gz BGDOVNMZZRPIHA-GOSISDBHSA-N -1 1 420.446 3.697 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000009329838 571248681 /nfs/dbraw/zinc/24/86/81/571248681.db2.gz BGDOVNMZZRPIHA-GOSISDBHSA-N -1 1 420.446 3.697 50 30 HHEAMM COc1cc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nccs2)ccc1O ZINC000009763865 571284782 /nfs/dbraw/zinc/28/47/82/571284782.db2.gz DVOXVOCLAGYZOC-GOSISDBHSA-N -1 1 422.462 3.949 50 30 HHEAMM COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nccs2)ccc1O ZINC000009763865 571284783 /nfs/dbraw/zinc/28/47/83/571284783.db2.gz DVOXVOCLAGYZOC-GOSISDBHSA-N -1 1 422.462 3.949 50 30 HHEAMM Cc1cc([O-])c(C(=O)C=Cc2cccc(NC(=O)c3ccccc3Cl)c2)c(=O)o1 ZINC000028605429 520851531 /nfs/dbraw/zinc/85/15/31/520851531.db2.gz KAJDUDQVSRLDSF-XTXLJPNXSA-N -1 1 409.825 3.821 50 30 HHEAMM CSc1nc2c(c(=O)[n-]1)[C@H](c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2 ZINC000006186955 557693484 /nfs/dbraw/zinc/69/34/84/557693484.db2.gz QLPTVHMEVBTYGL-CQSZACIVSA-N -1 1 412.471 3.601 50 30 HHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1OC ZINC000008914746 557813913 /nfs/dbraw/zinc/81/39/13/557813913.db2.gz RYIYVUASHWRCGG-FQEVSTJZSA-N -1 1 420.421 3.783 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1OC ZINC000008914746 557813916 /nfs/dbraw/zinc/81/39/16/557813916.db2.gz RYIYVUASHWRCGG-FQEVSTJZSA-N -1 1 420.421 3.783 50 30 HHEAMM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008996758 557818386 /nfs/dbraw/zinc/81/83/86/557818386.db2.gz QBWWNTOQWHFIPV-FQEVSTJZSA-N -1 1 420.421 3.783 50 30 HHEAMM COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000008996758 557818388 /nfs/dbraw/zinc/81/83/88/557818388.db2.gz QBWWNTOQWHFIPV-FQEVSTJZSA-N -1 1 420.421 3.783 50 30 HHEAMM C=CCN1C(=O)/C(=C\c2cc(Cl)c(O[C@H](C)CC)c(OCC)c2)C(=O)[N-]C1=S ZINC000004723865 558922722 /nfs/dbraw/zinc/92/27/22/558922722.db2.gz PDMDDYALFKXIAW-OJLMPMFISA-N -1 1 422.934 3.729 50 30 HHEAMM O=C1C(=O)N(c2ccccn2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000100439964 559200860 /nfs/dbraw/zinc/20/08/60/559200860.db2.gz BDDQJTVNXLKNNR-LFVOPCPISA-N -1 1 401.378 3.616 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000100439964 559200861 /nfs/dbraw/zinc/20/08/61/559200861.db2.gz BDDQJTVNXLKNNR-LFVOPCPISA-N -1 1 401.378 3.616 50 30 HHEAMM CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102697963 560820066 /nfs/dbraw/zinc/82/00/66/560820066.db2.gz OZBZYUSXKYSCHK-LFVOPCPISA-N -1 1 419.412 3.641 50 30 HHEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ncccn3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102697963 560820068 /nfs/dbraw/zinc/82/00/68/560820068.db2.gz OZBZYUSXKYSCHK-LFVOPCPISA-N -1 1 419.412 3.641 50 30 HHEAMM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)c1 ZINC000102803826 560826607 /nfs/dbraw/zinc/82/66/07/560826607.db2.gz YUYXMZXSDLNFEB-YDJIHCHBSA-N -1 1 420.421 3.627 50 30 HHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)c1 ZINC000102803826 560826608 /nfs/dbraw/zinc/82/66/08/560826608.db2.gz YUYXMZXSDLNFEB-YDJIHCHBSA-N -1 1 420.421 3.627 50 30 HHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)c1 ZINC000102804547 560826957 /nfs/dbraw/zinc/82/69/57/560826957.db2.gz YCZHKYZZPCNNAH-NHFXJNLRSA-N -1 1 404.422 3.926 50 30 HHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccccc2OC)c1 ZINC000102805679 560827209 /nfs/dbraw/zinc/82/72/09/560827209.db2.gz MLDCGRVCFPROTA-MRJHHRETSA-N -1 1 416.433 3.725 50 30 HHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)s1 ZINC000102797297 560827950 /nfs/dbraw/zinc/82/79/50/560827950.db2.gz BMONJCCXMAHADJ-IBOXJLQUSA-N -1 1 413.405 3.751 50 30 HHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102798763 560828055 /nfs/dbraw/zinc/82/80/55/560828055.db2.gz CUDZLHPMQSOLGO-GHNGSUTGSA-N -1 1 421.478 3.790 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102798763 560828057 /nfs/dbraw/zinc/82/80/57/560828057.db2.gz CUDZLHPMQSOLGO-GHNGSUTGSA-N -1 1 421.478 3.790 50 30 HHEAMM COc1cc(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)c(OC)cc1Cl ZINC000071769442 568494276 /nfs/dbraw/zinc/49/42/76/568494276.db2.gz GGWBAUUUYYDSKZ-UHFFFAOYSA-N -1 1 405.259 3.725 50 30 HHEAMM COc1cc(NC([O-])=NS(=O)(=O)c2ccc(Cl)cc2)c(OC)cc1Cl ZINC000071769442 568494277 /nfs/dbraw/zinc/49/42/77/568494277.db2.gz GGWBAUUUYYDSKZ-UHFFFAOYSA-N -1 1 405.259 3.725 50 30 HHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccccc2OC)c1 ZINC000004041691 568935831 /nfs/dbraw/zinc/93/58/31/568935831.db2.gz KGSRYONJPVVFMH-OAQYLSRUSA-N -1 1 416.433 3.882 50 30 HHEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1cccc(F)c1)C(C(=O)OCC)=C(C)N2 ZINC000008132257 568976696 /nfs/dbraw/zinc/97/66/96/568976696.db2.gz RZZMBADOMITOSV-OAHLLOKOSA-N -1 1 401.463 3.582 50 30 HHEAMM C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[n-]c(=O)c2[C@@H]1c1ccc(F)cc1 ZINC000008132287 568976740 /nfs/dbraw/zinc/97/67/40/568976740.db2.gz SSBXMEGXEJLFKH-MRXNPFEDSA-N -1 1 413.474 3.748 50 30 HHEAMM COc1cc(OC)cc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nccs2)c1 ZINC000008216963 568983085 /nfs/dbraw/zinc/98/30/85/568983085.db2.gz TWLXSIQTFQSWNC-INIZCTEOSA-N -1 1 412.423 3.536 50 30 HHEAMM C=CCN1C(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)C(=O)[N-]C1=S ZINC000001153178 569006418 /nfs/dbraw/zinc/00/64/18/569006418.db2.gz ORBZKOOTTLKGNI-GXDHUFHOSA-N -1 1 413.411 3.516 50 30 HHEAMM C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nnc(C)s2)c1 ZINC000006444698 569052851 /nfs/dbraw/zinc/05/28/51/569052851.db2.gz XITIDUPJMQRZCV-KRWDZBQOSA-N -1 1 423.450 3.787 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2ncccn2)[C@@H]1c1ccc(O)cc1)c1ccc(Cl)cc1 ZINC000006651587 569082425 /nfs/dbraw/zinc/08/24/25/569082425.db2.gz ALYTTZOEAQGNFM-QGZVFWFLSA-N -1 1 407.813 3.619 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000009361418 571251601 /nfs/dbraw/zinc/25/16/01/571251601.db2.gz ZKDXKHYBTWDZHO-LJQANCHMSA-N -1 1 419.393 3.983 50 30 HHEAMM CCOc1cc(/C=C\C(=O)c2ccc([O-])cc2)cc(Cl)c1OCC(=O)N(C)C ZINC000096766260 520637237 /nfs/dbraw/zinc/63/72/37/520637237.db2.gz RBJQPSGANOLIQE-YHYXMXQVSA-N -1 1 403.862 3.807 50 30 HHEAMM Cc1cc([O-])c(C(=O)C=Cc2ccc(-c3ccc(Br)cc3)o2)c(=O)o1 ZINC000028605434 520852249 /nfs/dbraw/zinc/85/22/49/520852249.db2.gz HCWSDUSNWPRFDB-JHTBKMLMSA-N -1 1 401.212 3.937 50 30 HHEAMM Cc1cc([O-])c(C(=O)C=Cc2ccc(-c3ccccc3Br)o2)c(=O)o1 ZINC000028605446 520852937 /nfs/dbraw/zinc/85/29/37/520852937.db2.gz LNMWFKZZXLFXQY-IWHGQQBYSA-N -1 1 401.212 3.937 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000009185669 557825412 /nfs/dbraw/zinc/82/54/12/557825412.db2.gz AAAGQEBLGOJLPU-MRXNPFEDSA-N -1 1 411.395 3.736 50 30 HHEAMM CC(=O)Nc1ccc(/C(C)=N\[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000017081815 558813676 /nfs/dbraw/zinc/81/36/76/558813676.db2.gz YOGIKZUMGMGTCG-JMIUGGIZSA-N -1 1 400.287 3.654 50 30 HHEAMM Cc1ccc(NC(=NC(=O)c2ccccc2)Nc2nc3c(c(=O)[n-]2)CCCC3)c(C)c1 ZINC000018180414 558832784 /nfs/dbraw/zinc/83/27/84/558832784.db2.gz LHKBBJTUOAUWAY-UHFFFAOYSA-N -1 1 415.497 3.986 50 30 HHEAMM CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)c(Br)c(Cl)c1[O-] ZINC000004675925 558888373 /nfs/dbraw/zinc/88/83/73/558888373.db2.gz PSBPYLQLAIDDEM-NASOFASHSA-N -1 1 405.701 3.739 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2ccc(O)cc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102523834 560816034 /nfs/dbraw/zinc/81/60/34/560816034.db2.gz SGSHPASFRCHBMG-NHFXJNLRSA-N -1 1 416.389 3.927 50 30 HHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1OC ZINC000102713508 560823115 /nfs/dbraw/zinc/82/31/15/560823115.db2.gz MIQXQNVUURNMIP-NHFXJNLRSA-N -1 1 420.421 3.627 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1OC ZINC000102713508 560823116 /nfs/dbraw/zinc/82/31/16/560823116.db2.gz MIQXQNVUURNMIP-NHFXJNLRSA-N -1 1 420.421 3.627 50 30 HHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)c1 ZINC000102718409 560823437 /nfs/dbraw/zinc/82/34/37/560823437.db2.gz XMIBPMHSCLFJSC-LFVOPCPISA-N -1 1 408.385 3.757 50 30 HHEAMM COc1ccc(F)cc1C(=O)C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1ccc(F)cc1 ZINC000102737352 560824523 /nfs/dbraw/zinc/82/45/23/560824523.db2.gz HRNJKRPPRSWZOI-YDJIHCHBSA-N -1 1 422.387 3.995 50 30 HHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccccc2OC)c1 ZINC000102805684 560827300 /nfs/dbraw/zinc/82/73/00/560827300.db2.gz MLDCGRVCFPROTA-JBCNATCCSA-N -1 1 416.433 3.725 50 30 HHEAMM O=C1C(=O)N(c2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000102801003 560828547 /nfs/dbraw/zinc/82/85/47/560828547.db2.gz LXBVDRLZGSCKHK-LFVOPCPISA-N -1 1 401.378 3.616 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102801003 560828549 /nfs/dbraw/zinc/82/85/49/560828549.db2.gz LXBVDRLZGSCKHK-LFVOPCPISA-N -1 1 401.378 3.616 50 30 HHEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102802470 560828891 /nfs/dbraw/zinc/82/88/91/560828891.db2.gz NHNQXZSEVNYXEO-YDJIHCHBSA-N -1 1 415.405 3.925 50 30 HHEAMM CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nnc(C)s2)c1 ZINC000000801613 568484736 /nfs/dbraw/zinc/48/47/36/568484736.db2.gz YDUIFTUMKNYGDZ-INIZCTEOSA-N -1 1 411.439 3.621 50 30 HHEAMM COc1ccc(C=Nn2c(C)n[n-]c2=S)cc1COc1ccc(C)cc1[N+](=O)[O-] ZINC000002792397 568810086 /nfs/dbraw/zinc/81/00/86/568810086.db2.gz SEHQNPWYQULJGK-KEBDBYFISA-N -1 1 413.459 3.936 50 30 HHEAMM O=c1ccc2cc(S(=O)(=O)[N-]c3cccc(C#Cc4ccccc4)c3)ccc2o1 ZINC000012605155 568870902 /nfs/dbraw/zinc/87/09/02/568870902.db2.gz GRRRKXKASOZEBJ-UHFFFAOYSA-N -1 1 401.443 3.994 50 30 HHEAMM COc1cc(OC)cc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nccs2)c1 ZINC000008216955 568983098 /nfs/dbraw/zinc/98/30/98/568983098.db2.gz TWLXSIQTFQSWNC-MRXNPFEDSA-N -1 1 412.423 3.536 50 30 HHEAMM C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)[N-]C1=S ZINC000000660732 569005911 /nfs/dbraw/zinc/00/59/11/569005911.db2.gz UBAPHXPJYNDKID-GXDHUFHOSA-N -1 1 406.385 3.778 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000006621941 569074976 /nfs/dbraw/zinc/07/49/76/569074976.db2.gz HXWQOJXSSGTXIK-LJQANCHMSA-N -1 1 408.385 3.914 50 30 HHEAMM COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000019790211 569429768 /nfs/dbraw/zinc/42/97/68/569429768.db2.gz SMSUXIQJIGEJTM-OAQYLSRUSA-N -1 1 423.465 3.919 50 30 biogenic HHEAMM C=CCN1c2ccc([N-]S(=O)(=O)c3ccc(F)c(C)c3)cc2OCC(C)(C)C1=O ZINC000009167094 571232903 /nfs/dbraw/zinc/23/29/03/571232903.db2.gz XHZSJZJJWROBJY-UHFFFAOYSA-N -1 1 418.490 3.873 50 30 HHEAMM C=CCN1c2cc([N-]S(=O)(=O)c3cccc(F)c3)ccc2OCC(C)(C)C1=O ZINC000009171238 571233938 /nfs/dbraw/zinc/23/39/38/571233938.db2.gz CQFSKZMSHDRRQT-UHFFFAOYSA-N -1 1 404.463 3.564 50 30 HHEAMM CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cccnc2)cc1 ZINC000009437097 571258838 /nfs/dbraw/zinc/25/88/38/571258838.db2.gz FGENANLTPYLUOV-HXUWFJFHSA-N -1 1 419.437 3.950 50 30 HHEAMM Cc1cc([O-])c(C(=O)C=Cc2csc(-c3cccc(Br)c3)n2)c(=O)o1 ZINC000102500580 969198315 /nfs/dbraw/zinc/19/83/15/969198315.db2.gz CEFQDRBCOCHGJL-SQRWCISFSA-N -1 1 418.268 3.801 50 30 HHEAMM C=CCn1c(Cc2csc(NC(=O)COc3ccc(Cl)cc3)n2)n[n-]c1=S ZINC000024745431 519193863 /nfs/dbraw/zinc/19/38/63/519193863.db2.gz OQVIOFSOGVJEEL-UHFFFAOYSA-N -1 1 421.935 3.845 50 30 HHEAMM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(O)c2)cc1 ZINC000027988029 520881519 /nfs/dbraw/zinc/88/15/19/520881519.db2.gz GHVVGAMKYQDZSM-FQEVSTJZSA-N -1 1 420.421 3.870 50 30 HHEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cccc(O)c2)cc1 ZINC000027988029 520881531 /nfs/dbraw/zinc/88/15/31/520881531.db2.gz GHVVGAMKYQDZSM-FQEVSTJZSA-N -1 1 420.421 3.870 50 30 HHEAMM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc3c(c2)OCO3)n1 ZINC000102718832 524531590 /nfs/dbraw/zinc/53/15/90/524531590.db2.gz HDBULFIFFWXRRK-LFVOPCPISA-N -1 1 420.446 3.807 50 30 HHEAMM Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccc3c(c2)OCO3)n1 ZINC000102718832 524531602 /nfs/dbraw/zinc/53/16/02/524531602.db2.gz HDBULFIFFWXRRK-LFVOPCPISA-N -1 1 420.446 3.807 50 30 HHEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(C(C)C)s3)[C@H]2c2cccnc2)o1 ZINC000000799378 557083953 /nfs/dbraw/zinc/08/39/53/557083953.db2.gz GUZBBMJMFZROAN-HNNXBMFYSA-N -1 1 410.455 3.741 50 30 HHEAMM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nccs2)cc1OC ZINC000009271656 557834158 /nfs/dbraw/zinc/83/41/58/557834158.db2.gz LIFOSJNDXZHHAX-GOSISDBHSA-N -1 1 422.462 3.943 50 30 HHEAMM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nccs2)cc1OC ZINC000009271656 557834162 /nfs/dbraw/zinc/83/41/62/557834162.db2.gz LIFOSJNDXZHHAX-GOSISDBHSA-N -1 1 422.462 3.943 50 30 HHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000009464524 557843610 /nfs/dbraw/zinc/84/36/10/557843610.db2.gz XYMJBDPFSKGTCC-INIZCTEOSA-N -1 1 422.422 3.538 50 30 HHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000013570898 558542119 /nfs/dbraw/zinc/54/21/19/558542119.db2.gz VDQYRVSNSLXGDO-CQSZACIVSA-N -1 1 401.831 3.876 50 30 HHEAMM O=C([O-])CC1S/C(=N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)NC1=O ZINC000016115170 558772380 /nfs/dbraw/zinc/77/23/80/558772380.db2.gz SCHYXLPKUTWRJI-WOVPGWDMSA-N -1 1 412.254 3.650 50 30 HHEAMM O=C(Nc1n[n-]c(C(F)(F)F)n1)C1CCC(Cn2cnc3ccccc3c2=O)CC1 ZINC000095477026 559162888 /nfs/dbraw/zinc/16/28/88/559162888.db2.gz IGERRMFEHWOOLW-UHFFFAOYSA-N -1 1 420.395 3.628 50 30 HHEAMM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccn2)c(OC)c1 ZINC000100331853 559195422 /nfs/dbraw/zinc/19/54/22/559195422.db2.gz DMCNGYMAAZCMEA-MRJHHRETSA-N -1 1 416.433 3.725 50 30 HHEAMM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102704030 560820466 /nfs/dbraw/zinc/82/04/66/560820466.db2.gz HSLRJISQOJCZMY-YDJIHCHBSA-N -1 1 420.421 3.627 50 30 HHEAMM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cc(C)on2)cc1OC ZINC000102704030 560820467 /nfs/dbraw/zinc/82/04/67/560820467.db2.gz HSLRJISQOJCZMY-YDJIHCHBSA-N -1 1 420.421 3.627 50 30 HHEAMM COc1cccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000102706169 560820606 /nfs/dbraw/zinc/82/06/06/560820606.db2.gz NZYUKCNDPNPAED-WOOAAIBNSA-N -1 1 420.421 3.627 50 30 HHEAMM COc1cccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cc(C)on2)c1OC ZINC000102706169 560820607 /nfs/dbraw/zinc/82/06/07/560820607.db2.gz NZYUKCNDPNPAED-WOOAAIBNSA-N -1 1 420.421 3.627 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102723799 560821601 /nfs/dbraw/zinc/82/16/01/560821601.db2.gz KJXVAKWHONWXQG-UYTDBDHRSA-N -1 1 411.395 3.579 50 30 HHEAMM CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000102805563 560827137 /nfs/dbraw/zinc/82/71/37/560827137.db2.gz FTJGKWCWZLEXIR-LFVOPCPISA-N -1 1 408.410 3.909 50 30 HHEAMM COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C([O-])C(=O)N1c1cc(C)on1 ZINC000102805545 560827147 /nfs/dbraw/zinc/82/71/47/560827147.db2.gz BAZKEVHFXZMCLD-YDJIHCHBSA-N -1 1 404.422 3.926 50 30 HHEAMM O=C([O-])CCCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000102858375 560831157 /nfs/dbraw/zinc/83/11/57/560831157.db2.gz DYTQUMPQKXTWAN-NHFXJNLRSA-N -1 1 411.429 3.892 50 30 HHEAMM C#CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4)[n-]c(=O)c32)cc1 ZINC000086056869 568753867 /nfs/dbraw/zinc/75/38/67/568753867.db2.gz RTBCFJSWYQZVHX-SFHVURJKSA-N -1 1 417.490 3.548 50 30 HHEAMM COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2cccnc2)ccc1O ZINC000019137963 568852497 /nfs/dbraw/zinc/85/24/97/568852497.db2.gz ZNIPVWPGFPDHOK-NRFANRHFSA-N -1 1 416.433 3.887 50 30 HHEAMM C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[n-]c(=O)c2[C@H]1c1cccc(C)c1 ZINC000007990944 568976106 /nfs/dbraw/zinc/97/61/06/568976106.db2.gz HLRUMFYHLHJUPN-KRWDZBQOSA-N -1 1 409.511 3.917 50 30 HHEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(F)cc1)C(C(=O)OC(C)C)=C(C)N2 ZINC000008132289 568976712 /nfs/dbraw/zinc/97/67/12/568976712.db2.gz DMAVFVTVRQUYCE-MRXNPFEDSA-N -1 1 415.490 3.970 50 30 HHEAMM C=CCn1c(Cc2csc(NC(=O)[C@H]3Cc4ccccc4S3)n2)n[n-]c1=S ZINC000012789199 568996508 /nfs/dbraw/zinc/99/65/08/568996508.db2.gz CZHYSSOECNMBEG-CQSZACIVSA-N -1 1 415.569 3.829 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2ncccn2)[C@H]1c1ccc(O)cc1)c1ccc(Cl)cc1 ZINC000006651588 569082435 /nfs/dbraw/zinc/08/24/35/569082435.db2.gz ALYTTZOEAQGNFM-KRWDZBQOSA-N -1 1 407.813 3.619 50 30 HHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccc2)cc1 ZINC000006849447 569280234 /nfs/dbraw/zinc/28/02/34/569280234.db2.gz XGYUCTPZRVEMOC-KRWDZBQOSA-N -1 1 407.451 3.638 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(C)s3)[C@H]2c2ccccc2)cc1 ZINC000006849447 569280235 /nfs/dbraw/zinc/28/02/35/569280235.db2.gz XGYUCTPZRVEMOC-KRWDZBQOSA-N -1 1 407.451 3.638 50 30 HHEAMM CCCCCCCn1c([O-])c([C@H]2c3[nH]c4ccccc4c3CCN2CC)c(=O)[nH]c1=O ZINC000070707641 569413948 /nfs/dbraw/zinc/41/39/48/569413948.db2.gz LKDINEARPUGDJG-NRFANRHFSA-N -1 1 424.545 3.661 50 30 biogenic HHEAMM COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000008743707 571110902 /nfs/dbraw/zinc/11/09/02/571110902.db2.gz KXOZAMDAQLQRIB-LJQANCHMSA-N -1 1 408.385 3.914 50 30 HHEAMM CSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccccc2F)s1 ZINC000009012327 571210732 /nfs/dbraw/zinc/21/07/32/571210732.db2.gz OKLXMOLPNYJPOK-CYBMUJFWSA-N -1 1 417.443 3.775 50 30 HHEAMM C=CCN1c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2OCC(C)(C)C1=O ZINC000009166891 571232994 /nfs/dbraw/zinc/23/29/94/571232994.db2.gz SEWIFAKVUBQTSH-UHFFFAOYSA-N -1 1 400.500 3.733 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000009437101 571258851 /nfs/dbraw/zinc/25/88/51/571258851.db2.gz ZKDXKHYBTWDZHO-IBGZPJMESA-N -1 1 419.393 3.983 50 30 HHEAMM CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-])c1ccncc1 ZINC000254751261 970577770 /nfs/dbraw/zinc/57/77/70/970577770.db2.gz KVGURDYPIPBICG-UHFFFAOYSA-N -1 1 411.443 3.627 50 30 HHEAMM O=[N+]([O-])c1cc(Br)c([O-])c(C=Nn2c(=S)[nH]nc2-c2ccccc2)c1 ZINC000000713703 557067270 /nfs/dbraw/zinc/06/72/70/557067270.db2.gz UVQZGPPDBVHAND-CAOOACKPSA-N -1 1 420.248 3.866 50 30 HHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1OC ZINC000008914745 557813939 /nfs/dbraw/zinc/81/39/39/557813939.db2.gz RYIYVUASHWRCGG-HXUWFJFHSA-N -1 1 420.421 3.783 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1OC ZINC000008914745 557813941 /nfs/dbraw/zinc/81/39/41/557813941.db2.gz RYIYVUASHWRCGG-HXUWFJFHSA-N -1 1 420.421 3.783 50 30 HHEAMM O=C1C(=O)N(c2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000009088140 557822634 /nfs/dbraw/zinc/82/26/34/557822634.db2.gz NXDJIBMSTDYRBG-LJQANCHMSA-N -1 1 401.378 3.773 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009088140 557822636 /nfs/dbraw/zinc/82/26/36/557822636.db2.gz NXDJIBMSTDYRBG-LJQANCHMSA-N -1 1 401.378 3.773 50 30 HHEAMM CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@@H]1N([O-])C(=O)Nc1ccccc1 ZINC000013137071 558521238 /nfs/dbraw/zinc/52/12/38/558521238.db2.gz GCWVHZJBZDBROL-RVZJCZPVSA-N -1 1 401.517 3.777 50 30 HHEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cccnc2)cc1 ZINC000013162820 558524502 /nfs/dbraw/zinc/52/45/02/558524502.db2.gz FDULJJSNBPJMRU-IBGZPJMESA-N -1 1 405.410 3.560 50 30 HHEAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1 ZINC000013637648 558849150 /nfs/dbraw/zinc/84/91/50/558849150.db2.gz IXCRGIXIFGTJCZ-LLVKDONJSA-N -1 1 402.545 3.511 50 30 HHEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)o1 ZINC000005051325 559237126 /nfs/dbraw/zinc/23/71/26/559237126.db2.gz BWDSEVSMJZAYED-QGZVFWFLSA-N -1 1 409.354 3.576 50 30 HHEAMM O=C([O-])CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1Cl ZINC000102497641 560812484 /nfs/dbraw/zinc/81/24/84/560812484.db2.gz APBUJZVQMBZJLR-GROYHEBESA-N -1 1 420.248 3.890 50 30 HHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000102805296 560827160 /nfs/dbraw/zinc/82/71/60/560827160.db2.gz WUVGHHPGLUVUII-MRPLLJTBSA-N -1 1 401.831 3.719 50 30 HHEAMM COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2c2cc(C)on2)cc1OC ZINC000102800567 560828538 /nfs/dbraw/zinc/82/85/38/560828538.db2.gz PIKCFJVHRQRYPM-LFVOPCPISA-N -1 1 424.409 3.528 50 30 HHEAMM 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CCOc1cc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nccs2)ccc1O ZINC000096336517 568736799 /nfs/dbraw/zinc/73/67/99/568736799.db2.gz VNEPBDGULRAWKY-INIZCTEOSA-N -1 1 412.423 3.623 50 30 HHEAMM COc1ccc(C=Nn2c(C)n[n-]c2=S)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000002793085 568810311 /nfs/dbraw/zinc/81/03/11/568810311.db2.gz KZOGBULKJAKPFS-KEBDBYFISA-N -1 1 413.459 3.936 50 30 HHEAMM C=CCCNC(=S)NNc1nc2c(c(=O)[n-]1)C1(CCCCC1)Cc1ccccc1-2 ZINC000017124179 569017072 /nfs/dbraw/zinc/01/70/72/569017072.db2.gz MPNIKMCJKZXRNX-UHFFFAOYSA-N -1 1 409.559 3.562 50 30 HHEAMM Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000006813213 569136782 /nfs/dbraw/zinc/13/67/82/569136782.db2.gz SVRDYKHVGCBJHD-WOOAAIBNSA-N -1 1 413.857 3.935 50 30 HHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccco2)nc1C ZINC000008817937 571121415 /nfs/dbraw/zinc/12/14/15/571121415.db2.gz BQVHSMWSHSCWBX-HNNXBMFYSA-N -1 1 424.434 3.614 50 30 HHEAMM Cc1cc([O-])c(C(=O)C=Cc2csc(-c3cccc(Br)c3)n2)c(=O)o1 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CC(C)c1nnc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccccn2)s1 ZINC000102741447 560823635 /nfs/dbraw/zinc/82/36/35/560823635.db2.gz VDLKYBLYBIWQTM-MRPLLJTBSA-N -1 1 412.496 3.744 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2nncs2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000102799596 560828248 /nfs/dbraw/zinc/82/82/48/560828248.db2.gz UVIQAHSJIHOTEH-IDTYTIONSA-N -1 1 415.833 3.957 50 30 HHEAMM C#CCOc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4)[n-]c(=O)c32)cc1 ZINC000086056871 568753695 /nfs/dbraw/zinc/75/36/95/568753695.db2.gz RTBCFJSWYQZVHX-GOSISDBHSA-N -1 1 417.490 3.548 50 30 HHEAMM COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3sccc3C#N)c2)cc1 ZINC000004270374 568956615 /nfs/dbraw/zinc/95/66/15/568956615.db2.gz JUMFUIKUBRFYPN-UHFFFAOYSA-N -1 1 413.480 3.681 50 30 HHEAMM C=CCN1C(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)[N-]C1=S ZINC000006780787 568968843 /nfs/dbraw/zinc/96/88/43/568968843.db2.gz BDPDSORVRLAYTE-UYRXBGFRSA-N -1 1 401.491 3.914 50 30 HHEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(F)cc1)C(C(=O)OC(C)C)=C(C)N2 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GCWVHZJBZDBROL-SLDJAQPHSA-N -1 1 401.517 3.777 50 30 HHEAMM Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)SC2=Nc2nnn[n-]2)c1 ZINC000013286116 558529433 /nfs/dbraw/zinc/52/94/33/558529433.db2.gz RNSIUIAGUYHYDI-YVCOGYDTSA-N -1 1 421.511 3.687 50 30 HHEAMM Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)SC2=Nc2nn[n-]n2)c1 ZINC000013286116 558529437 /nfs/dbraw/zinc/52/94/37/558529437.db2.gz RNSIUIAGUYHYDI-YVCOGYDTSA-N -1 1 421.511 3.687 50 30 HHEAMM O=C([O-])CC1S/C(=N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)NC1=O ZINC000016115169 558772491 /nfs/dbraw/zinc/77/24/91/558772491.db2.gz SCHYXLPKUTWRJI-QSEIOMAKSA-N -1 1 412.254 3.650 50 30 HHEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2F)s1 ZINC000102435369 560811176 /nfs/dbraw/zinc/81/11/76/560811176.db2.gz AMFZJCHVEXGWJT-UYTDBDHRSA-N -1 1 413.405 3.751 50 30 HHEAMM O=C1C(=O)N(c2ccccn2)[C@H](c2ccccc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102558542 560817888 /nfs/dbraw/zinc/81/78/88/560817888.db2.gz RGYDFUIXAYPPLJ-LFVOPCPISA-N -1 1 401.378 3.616 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000102558542 560817889 /nfs/dbraw/zinc/81/78/89/560817889.db2.gz RGYDFUIXAYPPLJ-LFVOPCPISA-N -1 1 401.378 3.616 50 30 HHEAMM COc1ccc(Cl)cc1C(=O)C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1cccnc1 ZINC000102742792 560823668 /nfs/dbraw/zinc/82/36/68/560823668.db2.gz PGOSFQJDPHJACM-WOOAAIBNSA-N -1 1 421.840 3.765 50 30 HHEAMM COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000102804046 560826800 /nfs/dbraw/zinc/82/68/00/560826800.db2.gz LAGCCVACXVXKMZ-YDJIHCHBSA-N -1 1 404.422 3.926 50 30 HHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1 ZINC000102805134 560827084 /nfs/dbraw/zinc/82/70/84/560827084.db2.gz RUTRORKAMUGOJH-NHFXJNLRSA-N -1 1 420.421 3.627 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1 ZINC000102805134 560827086 /nfs/dbraw/zinc/82/70/86/560827086.db2.gz RUTRORKAMUGOJH-NHFXJNLRSA-N -1 1 420.421 3.627 50 30 HHEAMM Cc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]C(=O)[C@H]1CCCN1C1CCOCC1 ZINC000095455056 568616699 /nfs/dbraw/zinc/61/66/99/568616699.db2.gz HODQNDRFEFDZNR-GOSISDBHSA-N -1 1 408.564 3.581 50 30 HHEAMM CCCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000005923814 568829738 /nfs/dbraw/zinc/82/97/38/568829738.db2.gz ZCKNMMFKKKFMFP-OAHLLOKOSA-N -1 1 412.471 3.745 50 30 HHEAMM CCCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000005923899 568829886 /nfs/dbraw/zinc/82/98/86/568829886.db2.gz UPZUXTKMTUWXTE-KRWDZBQOSA-N -1 1 410.543 3.903 50 30 HHEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1cccs1)C(C(=O)OC(C)C)=C(C)N2 ZINC000017243126 569017202 /nfs/dbraw/zinc/01/72/02/569017202.db2.gz IBMNBURUYZEGMM-AWEZNQCLSA-N -1 1 403.529 3.893 50 30 HHEAMM C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000006412947 569046945 /nfs/dbraw/zinc/04/69/45/569046945.db2.gz YFLZMFABUCWENS-IBGZPJMESA-N -1 1 406.394 3.924 50 30 HHEAMM CC(=NNc1nc([O-])c(CC(=O)Nc2cccc(C)c2C)s1)c1ccc(F)cc1 ZINC000005101350 569366724 /nfs/dbraw/zinc/36/67/24/569366724.db2.gz ZYQDQBKPGCZPQD-MJDKSPQASA-N -1 1 412.490 3.783 50 30 HHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1 ZINC000008740967 571110668 /nfs/dbraw/zinc/11/06/68/571110668.db2.gz FNIVNFGWIUFXIN-FQEVSTJZSA-N -1 1 420.421 3.783 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1 ZINC000008740967 571110670 /nfs/dbraw/zinc/11/06/70/571110670.db2.gz FNIVNFGWIUFXIN-FQEVSTJZSA-N -1 1 420.421 3.783 50 30 HHEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000008740966 571110709 /nfs/dbraw/zinc/11/07/09/571110709.db2.gz FNIVNFGWIUFXIN-HXUWFJFHSA-N -1 1 420.421 3.783 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000008740966 571110712 /nfs/dbraw/zinc/11/07/12/571110712.db2.gz FNIVNFGWIUFXIN-HXUWFJFHSA-N -1 1 420.421 3.783 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000009328870 571248467 /nfs/dbraw/zinc/24/84/67/571248467.db2.gz KSVNMRUNCKPWDR-IBGZPJMESA-N -1 1 419.393 3.983 50 30 HHEAMM Cc1cc([O-])c(C(=O)C=Cc2ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc2)c(=O)o1 ZINC000022344478 520852419 /nfs/dbraw/zinc/85/24/19/520852419.db2.gz JBGJDJZKSQNMJN-YQNAPEKISA-N -1 1 422.277 3.787 50 30 HHEAMM COc1ccc(C=Nn2c(C)n[n-]c2=S)cc1COc1cc(F)ccc1[N+](=O)[O-] ZINC000002793192 557764857 /nfs/dbraw/zinc/76/48/57/557764857.db2.gz DQMMEIUWENMGFV-AWQFTUOYSA-N -1 1 417.422 3.766 50 30 HHEAMM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)c1 ZINC000008914724 557813859 /nfs/dbraw/zinc/81/38/59/557813859.db2.gz ZWJQRHPUNNPIQA-FQEVSTJZSA-N -1 1 420.421 3.783 50 30 HHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)c1 ZINC000008914724 557813862 /nfs/dbraw/zinc/81/38/62/557813862.db2.gz ZWJQRHPUNNPIQA-FQEVSTJZSA-N -1 1 420.421 3.783 50 30 HHEAMM 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Cc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000002593420 568785242 /nfs/dbraw/zinc/78/52/42/568785242.db2.gz GKAAQTOOHJLZDC-UHFFFAOYSA-N -1 1 410.524 3.661 50 30 HHEAMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000002593420 568785243 /nfs/dbraw/zinc/78/52/43/568785243.db2.gz GKAAQTOOHJLZDC-UHFFFAOYSA-N -1 1 410.524 3.661 50 30 HHEAMM CC(C)Sc1nc2c(c(=O)[n-]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000005860982 568826278 /nfs/dbraw/zinc/82/62/78/568826278.db2.gz HDGBDYTWGZXONF-HNNXBMFYSA-N -1 1 412.471 3.743 50 30 HHEAMM C=CCn1c(-c2sc(NC(=O)CCc3c(C)noc3C)nc2C)n[n-]c1=S ZINC000012731040 568922390 /nfs/dbraw/zinc/92/23/90/568922390.db2.gz IQCPTZCWASQGKN-UHFFFAOYSA-N -1 1 404.521 3.735 50 30 HHEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)c1 ZINC000006160818 569015900 /nfs/dbraw/zinc/01/59/00/569015900.db2.gz BLWZVQBAXDSFQA-IBGZPJMESA-N -1 1 408.385 3.914 50 30 HHEAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1 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N#Cc1c(N)nc(SCC(=O)c2ccc(F)cc2)c(C#N)c1-c1ccc([O-])cc1 ZINC000019802758 569430502 /nfs/dbraw/zinc/43/05/02/569430502.db2.gz IOUTUIDARDHYNW-UHFFFAOYSA-N -1 1 404.426 3.894 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000008772078 571117677 /nfs/dbraw/zinc/11/76/77/571117677.db2.gz QSECRTBLUCSPOD-SFHVURJKSA-N -1 1 423.356 3.813 50 30 HHEAMM CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cccnc2)cc1 ZINC000009361412 571251622 /nfs/dbraw/zinc/25/16/22/571251622.db2.gz FGENANLTPYLUOV-FQEVSTJZSA-N -1 1 419.437 3.950 50 30 HHEAMM Cc1cc([O-])c(C(=O)C=Cc2ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc2)c(=O)o1 ZINC000022344486 520852553 /nfs/dbraw/zinc/85/25/53/520852553.db2.gz JBGJDJZKSQNMJN-ODINRWKCSA-N -1 1 422.277 3.787 50 30 HHEAMM Cc1ccc(NC(=O)c2[n-]cnc2N=C2SC[C@](C)(O)N2c2ccccc2)cc1 ZINC000005800767 557796444 /nfs/dbraw/zinc/79/64/44/557796444.db2.gz BVHRUJINJGFAJZ-QFBZFQIZSA-N -1 1 407.499 3.920 50 30 HHEAMM Cc1ccc(NC(=O)c2nc[n-]c2N=C2SC[C@](C)(O)N2c2ccccc2)cc1 ZINC000005800767 557796445 /nfs/dbraw/zinc/79/64/45/557796445.db2.gz BVHRUJINJGFAJZ-QFBZFQIZSA-N -1 1 407.499 3.920 50 30 HHEAMM O=C([O-])CCCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)cc1 ZINC000017731046 558827777 /nfs/dbraw/zinc/82/77/77/558827777.db2.gz FHSXHCJNMSZXBU-FQEVSTJZSA-N -1 1 409.438 3.616 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000005052337 559237120 /nfs/dbraw/zinc/23/71/20/559237120.db2.gz RVOXZZNFFSKDNA-MRXNPFEDSA-N -1 1 411.395 3.736 50 30 HHEAMM CSc1nnc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccccc2)s1 ZINC000102622563 560818324 /nfs/dbraw/zinc/81/83/24/560818324.db2.gz MVILPWUMHAMGDR-MNWMYKRDSA-N -1 1 415.521 3.948 50 30 HHEAMM COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000102733926 560822701 /nfs/dbraw/zinc/82/27/01/560822701.db2.gz RWSWXLUYOUEPKZ-LFVOPCPISA-N -1 1 424.409 3.528 50 30 HHEAMM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc3c(c2)OCO3)n1 ZINC000102718834 560823448 /nfs/dbraw/zinc/82/34/48/560823448.db2.gz HDBULFIFFWXRRK-WOOAAIBNSA-N -1 1 420.446 3.807 50 30 HHEAMM Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccc3c(c2)OCO3)n1 ZINC000102718834 560823449 /nfs/dbraw/zinc/82/34/49/560823449.db2.gz HDBULFIFFWXRRK-WOOAAIBNSA-N -1 1 420.446 3.807 50 30 HHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102804613 560826970 /nfs/dbraw/zinc/82/69/70/560826970.db2.gz COPVHATUVKENNL-SELCWUDQSA-N -1 1 421.840 3.765 50 30 HHEAMM O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000102889290 560832906 /nfs/dbraw/zinc/83/29/06/560832906.db2.gz KOADRYWWFMIPIZ-LFVOPCPISA-N -1 1 419.368 3.755 50 30 HHEAMM O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000102889290 560832907 /nfs/dbraw/zinc/83/29/07/560832907.db2.gz KOADRYWWFMIPIZ-LFVOPCPISA-N -1 1 419.368 3.755 50 30 HHEAMM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccn2)cc1OC ZINC000103527053 560842944 /nfs/dbraw/zinc/84/29/44/560842944.db2.gz ZDVZNGMFKKFHRR-SADKCHQCSA-N -1 1 416.433 3.725 50 30 HHEAMM COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2nccs2)cc1 ZINC000104181134 560849350 /nfs/dbraw/zinc/84/93/50/560849350.db2.gz WUVSCAHVDFRUSF-HVESIFNPSA-N -1 1 410.426 3.917 50 30 HHEAMM COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C([O-])C(=O)N2c2ccccn2)cc1 ZINC000005800101 568735322 /nfs/dbraw/zinc/73/53/22/568735322.db2.gz KEJWGXSDJXLWTE-NRFANRHFSA-N -1 1 416.433 3.882 50 30 HHEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000001450450 568986072 /nfs/dbraw/zinc/98/60/72/568986072.db2.gz UVDCOPJHGWRKKY-SFHVURJKSA-N -1 1 423.356 3.813 50 30 HHEAMM C=CCNC(=O)c1cccnc1Oc1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000065059855 569163823 /nfs/dbraw/zinc/16/38/23/569163823.db2.gz ZCTLTXRINANFOR-UHFFFAOYSA-N -1 1 409.467 3.591 50 30 HHEAMM CCOc1cc(C=N[O-])c(Br)cc1OCC(=O)Nc1ccccc1OC ZINC000252597026 569296552 /nfs/dbraw/zinc/29/65/52/569296552.db2.gz CNXGUGUHBCYARC-UHFFFAOYSA-N -1 1 423.263 3.682 50 30 HHEAMM CN(C)CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000008743639 571110846 /nfs/dbraw/zinc/11/08/46/571110846.db2.gz DSVMPONWIRSDCW-GHNGSUTGSA-N -1 1 419.308 3.977 50 30 HHEAMM C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)c1ccc([O-])c(O)c1 ZINC000009085527 571219633 /nfs/dbraw/zinc/21/96/33/571219633.db2.gz XXQLTLVCSAVPNV-UHFFFAOYSA-N -1 1 402.859 3.622 50 30 HHEAMM COc1cc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nccs2)ccc1O ZINC000009763866 571284747 /nfs/dbraw/zinc/28/47/47/571284747.db2.gz DVOXVOCLAGYZOC-SFHVURJKSA-N -1 1 422.462 3.949 50 30 HHEAMM COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nccs2)ccc1O ZINC000009763866 571284749 /nfs/dbraw/zinc/28/47/49/571284749.db2.gz DVOXVOCLAGYZOC-SFHVURJKSA-N -1 1 422.462 3.949 50 30 HHEAMM