smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@H]2N(c3ccccc3)OC3=C([O-])N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]32c2ccccc2)cc1 ZINC000002371352 552105369 /nfs/dbraw/zinc/10/53/69/552105369.db2.gz YRHBIPLZZXSQFR-WWDWLDGVSA-N -1 0 521.529 4.976 40 5 KJBBRM CCOc1ccc(N2C(=O)[C@@H]3Sc4[nH]c(=S)sc4[C@@H](c4cc([N+](=O)[O-])ccc4[O-])[C@@H]3C2=O)cc1 ZINC000002688991 552157964 /nfs/dbraw/zinc/15/79/64/552157964.db2.gz SICVVHNLIJEGHR-XYJFISCASA-N -1 0 515.594 4.614 40 5 KJBBRM O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2O)cc1 ZINC000003044898 552275616 /nfs/dbraw/zinc/27/56/16/552275616.db2.gz XITXMFAHCMKNHM-UHFFFAOYSA-N -1 0 568.907 4.617 40 5 KJBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 ZINC000008454650 553069526 /nfs/dbraw/zinc/06/95/26/553069526.db2.gz FIZYTWPEXXGMMQ-DWDZHFFCSA-N -1 0 589.612 4.711 40 5 KJBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 ZINC000008454651 553069536 /nfs/dbraw/zinc/06/95/36/553069536.db2.gz FIZYTWPEXXGMMQ-XBUNQBEHSA-N -1 0 589.612 4.711 40 5 KJBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 ZINC000008454652 553069495 /nfs/dbraw/zinc/06/94/95/553069495.db2.gz FIZYTWPEXXGMMQ-HOZJRNONSA-N -1 0 589.612 4.711 40 5 KJBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C2C(=Cc3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 ZINC000008454653 553069503 /nfs/dbraw/zinc/06/95/03/553069503.db2.gz FIZYTWPEXXGMMQ-MYBIMDJUSA-N -1 0 589.612 4.711 40 5 KJBBRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000008832879 553158929 /nfs/dbraw/zinc/15/89/29/553158929.db2.gz UXOGTRCTOLLNPD-UHFFFAOYSA-N -1 0 508.585 4.559 40 5 KJBBRM COc1ccc([C@H]2N(c3ccccc3)OC3=C([O-])N(c4ccccc4)C(=O)[C@@]32c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009108860 553209673 /nfs/dbraw/zinc/20/96/73/553209673.db2.gz TUWUSSJXODWDSL-YCVRVPNXSA-N -1 0 521.529 4.976 40 5 KJBBRM COc1ccc([C@H]2N(c3ccccc3)OC3=C([O-])N(c4ccccc4)C(=O)[C@]32c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009108861 553209712 /nfs/dbraw/zinc/20/97/12/553209712.db2.gz TUWUSSJXODWDSL-ZKKGZRQESA-N -1 0 521.529 4.976 40 5 KJBBRM COc1ccc([C@H]2N(c3ccccc3)OC3=C([O-])N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@]32c2ccccc2)cc1 ZINC000009319176 553241389 /nfs/dbraw/zinc/24/13/89/553241389.db2.gz YRHBIPLZZXSQFR-YCVRVPNXSA-N -1 0 521.529 4.976 40 5 KJBBRM COc1ccc([C@H]2N(c3ccccc3)OC3=C([O-])N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]32c2ccccc2)cc1 ZINC000009319180 553241381 /nfs/dbraw/zinc/24/13/81/553241381.db2.gz YRHBIPLZZXSQFR-ZKKGZRQESA-N -1 0 521.529 4.976 40 5 KJBBRM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 ZINC000014224953 553506319 /nfs/dbraw/zinc/50/63/19/553506319.db2.gz DVJZUVYKEDJPRM-UHFFFAOYSA-N -1 0 502.357 4.503 40 5 KJBBRM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 ZINC000014224993 553506330 /nfs/dbraw/zinc/50/63/30/553506330.db2.gz MSUJCEKXKLRVEB-UHFFFAOYSA-N -1 0 502.357 4.503 40 5 KJBBRM O=C([O-])[C@H](CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000015722257 553534939 /nfs/dbraw/zinc/53/49/39/553534939.db2.gz QIVVRAUNWOIMQK-QHCPKHFHSA-N -1 0 520.498 4.687 40 5 KJBBRM CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc21 ZINC000016779771 553581836 /nfs/dbraw/zinc/58/18/36/553581836.db2.gz HZJBOHLODDEBFK-UHFFFAOYSA-N -1 0 509.540 4.833 40 5 KJBBRM CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc21 ZINC000016807627 553583524 /nfs/dbraw/zinc/58/35/24/553583524.db2.gz PMTKSGBYVYHDDK-UHFFFAOYSA-N -1 0 509.540 4.833 40 5 KJBBRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)c3ccccc3)cc2)n1 ZINC000019934838 553636395 /nfs/dbraw/zinc/63/63/95/553636395.db2.gz DUTLDFKXODZJIE-JJIBRWJFSA-N -1 0 515.551 4.673 40 5 KJBBRM CC1CCN(c2ccc(C(=O)NC(=S)Nc3cc(C(=O)[O-])c(Cl)cc3Cl)cc2[N+](=O)[O-])CC1 ZINC000020153088 553597175 /nfs/dbraw/zinc/59/71/75/553597175.db2.gz QBTUAPLVYHIBGH-UHFFFAOYSA-N -1 0 511.387 4.963 40 5 KJBBRM CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC(=S)Nc2cc(C(=O)[O-])c(Cl)cc2Cl)CC1 ZINC000020153251 553597701 /nfs/dbraw/zinc/59/77/01/553597701.db2.gz YKGYBKAUHVAGDQ-UHFFFAOYSA-N -1 0 511.387 4.963 40 5 KJBBRM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c1 ZINC000033651771 553966333 /nfs/dbraw/zinc/96/63/33/553966333.db2.gz DJTPVCSBLFEZDH-UHFFFAOYSA-N -1 0 502.357 4.503 40 5 KJBBRM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 ZINC000033764508 553972642 /nfs/dbraw/zinc/97/26/42/553972642.db2.gz QSDBRXRVQCFZDA-UHFFFAOYSA-N -1 0 502.357 4.503 40 5 KJBBRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000035168143 554040428 /nfs/dbraw/zinc/04/04/28/554040428.db2.gz IGYAIQUDOXBABK-UHFFFAOYSA-N -1 0 508.585 4.559 40 5 KJBBRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000059857857 554455093 /nfs/dbraw/zinc/45/50/93/554455093.db2.gz XPYIJKRQAITSQF-UHFFFAOYSA-N -1 0 610.670 4.547 40 5 KJBBRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1 ZINC000059883081 554459630 /nfs/dbraw/zinc/45/96/30/554459630.db2.gz HOKDPCLIINRHQG-UHFFFAOYSA-N -1 0 610.670 4.547 40 5 KJBBRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 ZINC000059887500 554468947 /nfs/dbraw/zinc/46/89/47/554468947.db2.gz VQGWVDUNMCGLBX-UHFFFAOYSA-N -1 0 610.670 4.547 40 5 KJBBRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000059888987 554472123 /nfs/dbraw/zinc/47/21/23/554472123.db2.gz BXCLRNKRHFXKBJ-UHFFFAOYSA-N -1 0 610.670 4.547 40 5 KJBBRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)c3ccccc3)cc2)n1 ZINC000059924301 554475295 /nfs/dbraw/zinc/47/52/95/554475295.db2.gz KPTYIKKDIFXSTI-KOEQRZSOSA-N -1 0 529.578 4.982 40 5 KJBBRM COc1ccc(-c2nc(=O)c3sc4nc(C(F)(F)F)cc(C)c4c3[n-]2)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000097945244 553770659 /nfs/dbraw/zinc/77/06/59/553770659.db2.gz IXUUIANDCYOWIZ-UHFFFAOYSA-N -1 0 516.461 4.689 40 5 KJBBRM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000098031665 554121135 /nfs/dbraw/zinc/12/11/35/554121135.db2.gz CBBGNWRHVYDJGL-DAXSKMNVSA-N -1 0 508.712 4.558 40 5 KJBBRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000100007404 554178512 /nfs/dbraw/zinc/17/85/12/554178512.db2.gz KIUKPHAHQXDNRG-UHFFFAOYSA-N -1 0 537.573 4.598 40 5 KJBBRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100008173 554179537 /nfs/dbraw/zinc/17/95/37/554179537.db2.gz WIEILDHTDMYHKG-UHFFFAOYSA-N -1 0 537.573 4.598 40 5 KJBBRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100008661 554180048 /nfs/dbraw/zinc/18/00/48/554180048.db2.gz ODWXLVGRMWXFJX-DUXPYHPUSA-N -1 0 563.611 4.998 40 5 KJBBRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000100009053 554180585 /nfs/dbraw/zinc/18/05/85/554180585.db2.gz XFFMWODNQVJMDT-UHFFFAOYSA-N -1 0 537.573 4.598 40 5 KJBBRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000100009061 554180648 /nfs/dbraw/zinc/18/06/48/554180648.db2.gz SJQKXLILMWVDEI-UHFFFAOYSA-N -1 0 582.024 4.707 40 5 KJBBRM O=C([O-])COc1c(Cl)cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1Br ZINC000100236221 554258314 /nfs/dbraw/zinc/25/83/14/554258314.db2.gz PFWAMPYXXCEVMN-VIZOYTHASA-N -1 0 527.736 4.711 40 5 KJBBRM O=C(NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000100308397 554296968 /nfs/dbraw/zinc/29/69/68/554296968.db2.gz GDUKPEGZXNWODV-UHFFFAOYSA-N -1 0 558.326 4.906 40 5 KJBBRM O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1cc([N+](=O)[O-])ccc1Br ZINC000100309815 554299411 /nfs/dbraw/zinc/29/94/11/554299411.db2.gz AOBXWZLAHKOJKX-UHFFFAOYSA-N -1 0 554.014 4.715 40 5 KJBBRM O=C(COc1ccccc1[N+](=O)[O-])NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000100309920 554299527 /nfs/dbraw/zinc/29/95/27/554299527.db2.gz CYHZQAKNGASNSK-UHFFFAOYSA-N -1 0 543.355 4.763 40 5 KJBBRM O=C(NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1cccc([N+](=O)[O-])c1 ZINC000100310021 554299538 /nfs/dbraw/zinc/29/95/38/554299538.db2.gz NRSVSWQOUOGYSE-UHFFFAOYSA-N -1 0 513.329 4.998 40 5 KJBBRM O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000100310060 554299549 /nfs/dbraw/zinc/29/95/49/554299549.db2.gz DFIXXSSXISYHIA-UHFFFAOYSA-N -1 0 509.563 4.606 40 5 KJBBRM O=C(NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000100310096 554299556 /nfs/dbraw/zinc/29/95/56/554299556.db2.gz CMGUBVDKFLHNIE-UHFFFAOYSA-N -1 0 513.329 4.998 40 5 KJBBRM O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000100310205 554299984 /nfs/dbraw/zinc/29/99/84/554299984.db2.gz YDJBFKFAPIPJLI-UHFFFAOYSA-N -1 0 509.563 4.606 40 5 KJBBRM O=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000100310493 554300254 /nfs/dbraw/zinc/30/02/54/554300254.db2.gz IGRJFKWAJQTKKA-UHFFFAOYSA-N -1 0 543.355 4.763 40 5 KJBBRM O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100311443 554300902 /nfs/dbraw/zinc/30/09/02/554300902.db2.gz SUQVUDVWGOINSD-UHFFFAOYSA-N -1 0 509.563 4.606 40 5 KJBBRM O=C(NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1)c1ccccc1[N+](=O)[O-] ZINC000100311861 554301237 /nfs/dbraw/zinc/30/12/37/554301237.db2.gz DOMLHJUXVZGLTM-UHFFFAOYSA-N -1 0 513.329 4.998 40 5 KJBBRM CCOc1ccc(N2C(=O)[C@H]3Sc4[nH]c(=S)sc4[C@@H](c4cc([N+](=O)[O-])ccc4[O-])[C@H]3C2=O)cc1 ZINC000100848369 554491843 /nfs/dbraw/zinc/49/18/43/554491843.db2.gz SICVVHNLIJEGHR-JZXOWHBKSA-N -1 0 515.594 4.614 40 5 KJBBRM CCOc1ccc(N2C(=O)[C@H]3Sc4[nH]c(=S)sc4[C@H](c4cc([N+](=O)[O-])ccc4[O-])[C@H]3C2=O)cc1 ZINC000100848374 554491749 /nfs/dbraw/zinc/49/17/49/554491749.db2.gz SICVVHNLIJEGHR-NUJGCVRESA-N -1 0 515.594 4.614 40 5 KJBBRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncc([N+](=O)[O-])s2)cc1)c1cc(-c2ccncc2)nc2ccccc21 ZINC000100932794 554527878 /nfs/dbraw/zinc/52/78/78/554527878.db2.gz NFFDAOIKJNACEL-UHFFFAOYSA-N -1 0 532.563 4.715 40 5 KJBBRM COc1ccc(OC)c([C@@H]2C3=C(N=c4s/c(=C/c5cc([N+](=O)[O-])cc(Br)c5[O-])c(=O)n42)c2ccccc2CC3)c1 ZINC000100957009 554539917 /nfs/dbraw/zinc/53/99/17/554539917.db2.gz ALBUVBCRFFUOLR-GXIJPSQLSA-N -1 0 620.481 4.712 40 5 KJBBRM COc1ccc(OC)c([C@H]2C3=C(N=c4s/c(=C/c5cc([N+](=O)[O-])cc(Br)c5[O-])c(=O)n42)c2ccccc2CC3)c1 ZINC000100957010 554539831 /nfs/dbraw/zinc/53/98/31/554539831.db2.gz ALBUVBCRFFUOLR-AURKMBPUSA-N -1 0 620.481 4.712 40 5 KJBBRM O=c1/c(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000100958411 554541375 /nfs/dbraw/zinc/54/13/75/554541375.db2.gz OYHOOPSTQAIILT-SEXPAEGTSA-N -1 0 605.426 4.603 40 5 KJBBRM O=c1/c(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000100958413 554541336 /nfs/dbraw/zinc/54/13/36/554541336.db2.gz OYHOOPSTQAIILT-XOBACGFXSA-N -1 0 605.426 4.603 40 5 KJBBRM Cc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2cc(Br)cc([N+](=O)[O-])c2[O-])c(=O)n(-c2ccccc2)n1C ZINC000101017861 554561146 /nfs/dbraw/zinc/56/11/46/554561146.db2.gz UHKRPMVKFSKRQK-UHFFFAOYSA-N -1 0 604.461 4.839 40 5 KJBBRM O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C(=O)N1c1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2O)cc1 ZINC000101141637 554653716 /nfs/dbraw/zinc/65/37/16/554653716.db2.gz VQOMGPACGGYVRH-UHFFFAOYSA-N -1 0 568.907 4.617 40 5 KJBBRM O=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c32)C(=O)N1c1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000101148390 554656533 /nfs/dbraw/zinc/65/65/33/554656533.db2.gz WKDKZZHPHWELTK-UHFFFAOYSA-N -1 0 559.379 4.568 40 5 KJBBRM O=C(Oc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000101161849 554659760 /nfs/dbraw/zinc/65/97/60/554659760.db2.gz KGBLZUFTTAWBDC-PVHODMMVSA-N -1 0 535.512 4.865 40 5 KJBBRM O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000102943948 555170959 /nfs/dbraw/zinc/17/09/59/555170959.db2.gz VFHXGINDQNUEFM-BVAGGSTKSA-N -1 0 539.456 4.575 40 5 KJBBRM O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000102943949 555170937 /nfs/dbraw/zinc/17/09/37/555170937.db2.gz VFHXGINDQNUEFM-OZXSUGGESA-N -1 0 539.456 4.575 40 5 KJBBRM O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 ZINC000102943951 555170919 /nfs/dbraw/zinc/17/09/19/555170919.db2.gz VFHXGINDQNUEFM-ZEQKJWHPSA-N -1 0 539.456 4.575 40 5 KJBBRM O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 ZINC000102943953 555170991 /nfs/dbraw/zinc/17/09/91/555170991.db2.gz VFHXGINDQNUEFM-JYFHCDHNSA-N -1 0 539.456 4.575 40 5 KJBBRM 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COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000216002960 571591548 /nfs/dbraw/zinc/59/15/48/571591548.db2.gz KNHCPVZVBUWOCT-UHFFFAOYSA-N -1 0 675.145 4.607 40 5 KJBBRM O=C(Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000216479619 571596808 /nfs/dbraw/zinc/59/68/08/571596808.db2.gz BMNIXGNACCPBJG-KOEQRZSOSA-N -1 0 500.536 4.970 40 5 KJBBRM CCOc1ccc(N2C(=O)[C@@H]3Sc4[nH]c(=S)sc4[C@H](c4cc([N+](=O)[O-])ccc4[O-])[C@H]3C2=O)cc1 ZINC000248381167 572258688 /nfs/dbraw/zinc/25/86/88/572258688.db2.gz SICVVHNLIJEGHR-JFIYKMOQSA-N -1 0 515.594 4.614 40 5 KJBBRM CCOc1ccc(N2C(=O)[C@@H]3Sc4[nH]c(=S)sc4[C@@H](c4cc([N+](=O)[O-])ccc4[O-])[C@H]3C2=O)cc1 ZINC000248381168 572258705 /nfs/dbraw/zinc/25/87/05/572258705.db2.gz SICVVHNLIJEGHR-LZLYRXPVSA-N -1 0 515.594 4.614 40 5 KJBBRM CN(CCc1ccccc1)c1ncc(C(=O)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c(CCC2CCCCC2)n1 ZINC000257209513 572307205 /nfs/dbraw/zinc/30/72/05/572307205.db2.gz BQSMXXONKAIZDV-UHFFFAOYSA-N -1 0 551.669 4.695 40 5 KJBBRM O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000408545050 572217388 /nfs/dbraw/zinc/21/73/88/572217388.db2.gz OFFUJRDIMPULOX-UHFFFAOYSA-N -1 0 509.975 4.915 40 5 KJBBRM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c(Br)cc1OCc1ccc(I)cc1 ZINC000408602691 572273422 /nfs/dbraw/zinc/27/34/22/572273422.db2.gz DFVDDKCHLJETRG-QPJJXVBHSA-N -1 0 600.163 4.921 40 5 KJBBRM CCN(CC)c1ccc([N+](=O)[O-])cc1/C=C(/Sc1nnc(-c2cc(OC)cc(OC)c2)o1)C(=O)[O-] ZINC000408630682 572286438 /nfs/dbraw/zinc/28/64/38/572286438.db2.gz ACJYTJYIGDJMKT-UDWIEESQSA-N -1 0 500.533 4.726 40 5 KJBBRM CCn1c(S/C(=C/c2cc([N+](=O)[O-])ccc2N2CCCC2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631520 572287620 /nfs/dbraw/zinc/28/76/20/572287620.db2.gz FIGCMAHKWNCKLU-HYARGMPZSA-N -1 0 525.587 4.708 40 5 KJBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C(=O)[O-])n[nH]2)c1 ZINC000408631586 572287723 /nfs/dbraw/zinc/28/77/23/572287723.db2.gz FTMJAMGZWICOCU-MTJSOVHGSA-N -1 0 524.511 4.884 40 5 KJBBRM COc1ccc(-c2ccc(C=C(Sc3n[nH]c(-c4cc(OC)cc(OC)c4)n3)C(=O)[O-])o2)c([N+](=O)[O-])c1 ZINC000408631606 572287749 /nfs/dbraw/zinc/28/77/49/572287749.db2.gz FYDTUBXGSKYYOU-MTJSOVHGSA-N -1 0 524.511 4.884 40 5 KJBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc([N+](=O)[O-])ccc2N2CCCC2)C(=O)[O-])n[nH]1 ZINC000408632122 572288483 /nfs/dbraw/zinc/28/84/83/572288483.db2.gz NOFVPINSBYTOIT-YBFXNURJSA-N -1 0 501.952 4.860 40 5 KJBBRM CCN(CC)c1ccc([N+](=O)[O-])cc1/C=C(/Sc1nnc(-c2cc(OC)cc(OC)c2)n1CC)C(=O)[O-] ZINC000408632719 572289111 /nfs/dbraw/zinc/28/91/11/572289111.db2.gz JVEUKVPNBCLMMS-HYARGMPZSA-N -1 0 527.603 4.954 40 5 KJBBRM CCn1c(S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632739 572289255 /nfs/dbraw/zinc/28/92/55/572289255.db2.gz KCRXTMZEDXECRE-ZHZULCJRSA-N -1 0 515.979 4.581 40 5 KJBBRM CCc1nc(SC(=Cc2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)[O-])n[nH]1 ZINC000408632741 572289269 /nfs/dbraw/zinc/28/92/69/572289269.db2.gz SBSFGKAGMKEICY-YVLHZVERSA-N -1 0 505.350 4.835 40 5 KJBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc([N+](=O)[O-])ccc3N3CCCCCC3)C(=O)[O-])n[nH]2)c1 ZINC000408632808 572289260 /nfs/dbraw/zinc/28/92/60/572289260.db2.gz KPPUSVRJCODTLT-HYARGMPZSA-N -1 0 525.587 4.995 40 5 KJBBRM CCn1c(S/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633074 572289673 /nfs/dbraw/zinc/28/96/73/572289673.db2.gz LHXWNZYFHHOVMC-HMAPJEAMSA-N -1 0 521.555 4.899 40 5 KJBBRM CCn1c(S/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633690 572290522 /nfs/dbraw/zinc/29/05/22/572290522.db2.gz OOLGFFGMHRYDNH-HMAPJEAMSA-N -1 0 521.555 4.899 40 5 KJBBRM COc1cc(OC)cc(-c2nnc(S/C(=C/c3cc([N+](=O)[O-])ccc3N3CCCCC3)C(=O)[O-])o2)c1 ZINC000408634036 572290980 /nfs/dbraw/zinc/29/09/80/572290980.db2.gz RGAPNTSEPBTFBM-FYJGNVAPSA-N -1 0 512.544 4.870 40 5 KJBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)C(=O)[O-])n[nH]2)c1 ZINC000408634467 572291497 /nfs/dbraw/zinc/29/14/97/572291497.db2.gz UYPJTSUCWQNZAN-MTJSOVHGSA-N -1 0 524.511 4.884 40 5 KJBBRM COc1cc(OC)cc(-c2nc(SC(=Cc3cc([N+](=O)[O-])ccc3N3CCCCC3)C(=O)[O-])n[nH]2)c1 ZINC000408634935 572291958 /nfs/dbraw/zinc/29/19/58/572291958.db2.gz YDSCIMCWWRWAJG-FYJGNVAPSA-N -1 0 511.560 4.605 40 5 KJBBRM O=C([N-]N1C(=O)c2c(c(Br)c(Br)c(Br)c2Br)C1=O)c1ccccc1[N+](=O)[O-] ZINC000408676586 572318714 /nfs/dbraw/zinc/31/87/14/572318714.db2.gz AUYNHYOTAFJTFN-UHFFFAOYSA-N -1 0 626.837 4.586 40 5 KJBBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000408705452 1066544101 /nfs/dbraw/zinc/54/41/01/1066544101.db2.gz GFRADQBKDBZFHR-UHFFFAOYSA-N -1 0 515.491 4.524 40 5 KJBBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 ZINC000408705664 1066544128 /nfs/dbraw/zinc/54/41/28/1066544128.db2.gz KUJWVPYFKFHQMK-UHFFFAOYSA-N -1 0 516.384 4.812 40 5 KJBBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 ZINC000408705915 1066198653 /nfs/dbraw/zinc/19/86/53/1066198653.db2.gz QGSVGCPPVNLXKR-UHFFFAOYSA-N -1 0 516.384 4.812 40 5 KJBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c(I)c3)c(=O)n2[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000408729871 1066569804 /nfs/dbraw/zinc/56/98/04/1066569804.db2.gz KIQZUWHQQUCJQT-GSOQPGDSSA-N -1 0 783.338 4.881 40 5 KJBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c(I)c3)c(=O)n2[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000408729875 1066569750 /nfs/dbraw/zinc/56/97/50/1066569750.db2.gz KIQZUWHQQUCJQT-YOURIZNBSA-N -1 0 783.338 4.881 40 5 KJBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000408730632 1066568744 /nfs/dbraw/zinc/56/87/44/1066568744.db2.gz SOPUQGPKCJLSCM-FUFNRSNVSA-N -1 0 625.615 4.925 40 5 KJBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000408730634 1066568863 /nfs/dbraw/zinc/56/88/63/1066568863.db2.gz SOPUQGPKCJLSCM-PRLWALMFSA-N -1 0 625.615 4.925 40 5 KJBBRM COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4C(=O)[O-])cc3s2)cc1 ZINC000408748860 1066583231 /nfs/dbraw/zinc/58/32/31/1066583231.db2.gz CISUESYIITZDHQ-UHFFFAOYSA-N -1 0 538.563 4.894 40 5 KJBBRM COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C(=O)[O-])cc3s2)cc1 ZINC000408749853 1066582295 /nfs/dbraw/zinc/58/22/95/1066582295.db2.gz JOKUUXCYJQMADE-UHFFFAOYSA-N -1 0 538.563 4.894 40 5 KJBBRM COc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3C(=O)[O-])cc2s1 ZINC000408750118 1066581858 /nfs/dbraw/zinc/58/18/58/1066581858.db2.gz KOVIXWOAJCEJBC-UHFFFAOYSA-N -1 0 538.563 4.894 40 5 KJBBRM O=C(CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3C(=O)[O-])cc2s1)Nc1ccccc1 ZINC000408750190 1066582262 /nfs/dbraw/zinc/58/22/62/1066582262.db2.gz LJQLDUQELMLASQ-UHFFFAOYSA-N -1 0 508.537 4.886 40 5 KJBBRM O=C(CSc1nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)[O-])cc2s1)Nc1ccccc1 ZINC000408750425 1066581842 /nfs/dbraw/zinc/58/18/42/1066581842.db2.gz MSRLABXZEHEVFO-UHFFFAOYSA-N -1 0 508.537 4.886 40 5 KJBBRM COc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)[O-])cc2s1 ZINC000408751136 1066581468 /nfs/dbraw/zinc/58/14/68/1066581468.db2.gz WYDGEUWNFNZNPJ-UHFFFAOYSA-N -1 0 538.563 4.894 40 5 KJBBRM O=c1/c(=C/c2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c2)sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000408755854 1066577829 /nfs/dbraw/zinc/57/78/29/1066577829.db2.gz GCZOZNVFTRFMRT-MFUBYVTQSA-N -1 0 605.426 4.603 40 5 KJBBRM O=c1/c(=C/c2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c2)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000408755857 1066577787 /nfs/dbraw/zinc/57/77/87/1066577787.db2.gz GCZOZNVFTRFMRT-RWTNITNYSA-N -1 0 605.426 4.603 40 5 KJBBRM O=c1/c(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000408758053 1066585246 /nfs/dbraw/zinc/58/52/46/1066585246.db2.gz UUVRDNJIYDPMNN-MFUBYVTQSA-N -1 0 560.429 4.695 40 5 KJBBRM O=c1/c(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000408758056 1066585456 /nfs/dbraw/zinc/58/54/56/1066585456.db2.gz UUVRDNJIYDPMNN-RWTNITNYSA-N -1 0 560.429 4.695 40 5 KJBBRM COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cc(Br)cc([N+](=O)[O-])c5[O-])c(=O)n42)c2ccccc2CC3)cc1OC ZINC000408758265 1066585225 /nfs/dbraw/zinc/58/52/25/1066585225.db2.gz XVHYDSTUAXNXOG-NFYDWNOTSA-N -1 0 620.481 4.712 40 5 KJBBRM COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cc(Br)cc([N+](=O)[O-])c5[O-])c(=O)n42)c2ccccc2CC3)cc1OC ZINC000408758312 1066584927 /nfs/dbraw/zinc/58/49/27/1066584927.db2.gz XVHYDSTUAXNXOG-ZFWDJNJRSA-N -1 0 620.481 4.712 40 5 KJBBRM COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5cc(I)c([O-])c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)c1 ZINC000408826529 1066628972 /nfs/dbraw/zinc/62/89/72/1066628972.db2.gz HCGLIEUJBUATTN-ITIZVALFSA-N -1 0 637.455 4.546 40 5 KJBBRM COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(I)c([O-])c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)c1 ZINC000408826534 1066628942 /nfs/dbraw/zinc/62/89/42/1066628942.db2.gz HCGLIEUJBUATTN-YXDQGSNCSA-N -1 0 637.455 4.546 40 5 KJBBRM COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)cc([N+](=O)[O-])c1[O-] ZINC000408829770 1066642239 /nfs/dbraw/zinc/64/22/39/1066642239.db2.gz QIGGROXTIVOKOV-AQIZGWBQSA-N -1 0 546.004 4.595 40 5 KJBBRM COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C2=C(N=3)c3ccccc3CC2)cc([N+](=O)[O-])c1[O-] ZINC000408829782 1066642128 /nfs/dbraw/zinc/64/21/28/1066642128.db2.gz QIGGROXTIVOKOV-ZDGAQAAHSA-N -1 0 546.004 4.595 40 5 KJBBRM O=c1/c(=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000408842146 1066647592 /nfs/dbraw/zinc/64/75/92/1066647592.db2.gz MOYRPGSMGPJJMK-SEXPAEGTSA-N -1 0 578.419 4.834 40 5 KJBBRM O=c1/c(=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 ZINC000408842147 1066647556 /nfs/dbraw/zinc/64/75/56/1066647556.db2.gz MOYRPGSMGPJJMK-XOBACGFXSA-N -1 0 578.419 4.834 40 5 KJBBRM CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])cc(Br)c4[O-])c(=O)n32)cc1 ZINC000408847062 1066649817 /nfs/dbraw/zinc/64/98/17/1066649817.db2.gz MEKVDOYYKMKOAL-CBYYHRJHSA-N -1 0 635.496 4.649 40 5 KJBBRM CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])cc(Br)c4[O-])c(=O)n32)cc1 ZINC000408847069 1066649927 /nfs/dbraw/zinc/64/99/27/1066649927.db2.gz MEKVDOYYKMKOAL-PNZYDNNZSA-N -1 0 635.496 4.649 40 5 KJBBRM CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Br)cc([N+](=O)[O-])c4[O-])c(=O)n32)cc1 ZINC000408856834 1066651105 /nfs/dbraw/zinc/65/11/05/1066651105.db2.gz LNLMCOMLQNIDRI-CBYYHRJHSA-N -1 0 635.496 4.649 40 5 KJBBRM CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(Br)cc([N+](=O)[O-])c4[O-])c(=O)n32)cc1 ZINC000408856838 1066650571 /nfs/dbraw/zinc/65/05/71/1066650571.db2.gz LNLMCOMLQNIDRI-PNZYDNNZSA-N -1 0 635.496 4.649 40 5 KJBBRM Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)cc1[N+](=O)[O-] ZINC000408906627 1066682845 /nfs/dbraw/zinc/68/28/45/1066682845.db2.gz CMPUSVMMJLBTEX-UHFFFAOYSA-N -1 0 516.384 4.812 40 5 KJBBRM O=C([O-])COc1c(I)cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1I ZINC000408918945 1066706112 /nfs/dbraw/zinc/70/61/12/1066706112.db2.gz QZNKYNUADLOMRN-VIZOYTHASA-N -1 0 666.187 4.504 40 5 KJBBRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408920203 1066704959 /nfs/dbraw/zinc/70/49/59/1066704959.db2.gz BBTYLDATZVRPQW-UHFFFAOYSA-N -1 0 501.586 4.585 40 5 KJBBRM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000408921914 1066270352 /nfs/dbraw/zinc/27/03/52/1066270352.db2.gz CHDKBWKETPRTHT-UHFFFAOYSA-N -1 0 670.722 4.564 40 5 KJBBRM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)ccc3OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000408923397 1066272473 /nfs/dbraw/zinc/27/24/73/1066272473.db2.gz CHRONCOWNACAIT-UHFFFAOYSA-N -1 0 670.722 4.564 40 5 KJBBRM Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1[N+](=O)[O-] ZINC000408927132 1066271740 /nfs/dbraw/zinc/27/17/40/1066271740.db2.gz YHMCVRKNCJGKBJ-UHFFFAOYSA-N -1 0 515.491 4.524 40 5 KJBBRM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000408927694 1066273869 /nfs/dbraw/zinc/27/38/69/1066273869.db2.gz ZXHMNOGOOKQALA-UHFFFAOYSA-N -1 0 654.723 4.864 40 5 KJBBRM O=C(CSc1nc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2s1)Nc1ccccc1[N+](=O)[O-] ZINC000408978704 1066754496 /nfs/dbraw/zinc/75/44/96/1066754496.db2.gz APUDAANUNCMCMN-UHFFFAOYSA-N -1 0 508.537 4.886 40 5 KJBBRM O=C(CSc1nc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2s1)Nc1ccc([N+](=O)[O-])cc1 ZINC000408985585 1066748433 /nfs/dbraw/zinc/74/84/33/1066748433.db2.gz NNLZOXBTGDXAQR-UHFFFAOYSA-N -1 0 508.537 4.886 40 5 KJBBRM O=C([O-])[C@@H]1CS[C@H](c2ccc(Sc3nc4ccc(N5C(=O)[C@@H]6CCCC[C@@H]6C5=O)cc4s3)c([N+](=O)[O-])c2)N1 ZINC000408989532 1066759790 /nfs/dbraw/zinc/75/97/90/1066759790.db2.gz 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ZINC000408992741 1066756393 /nfs/dbraw/zinc/75/63/93/1066756393.db2.gz BKBHAQCYQSLEPM-LKWZWFHSSA-N -1 0 614.636 4.581 40 5 KJBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000408996153 1066762100 /nfs/dbraw/zinc/76/21/00/1066762100.db2.gz LFFYWORXQQCPQL-FBRKSOCZSA-N -1 0 569.639 4.673 40 5 KJBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000408996155 1066762060 /nfs/dbraw/zinc/76/20/60/1066762060.db2.gz LFFYWORXQQCPQL-ZPVURNRZSA-N -1 0 569.639 4.673 40 5 KJBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000408997080 1066297245 /nfs/dbraw/zinc/29/72/45/1066297245.db2.gz QUJUWOYVCXSSAF-BQKWAYIGSA-N -1 0 699.548 4.876 40 5 KJBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000408997081 1066297088 /nfs/dbraw/zinc/29/70/88/1066297088.db2.gz QUJUWOYVCXSSAF-GMPUOFRTSA-N -1 0 699.548 4.876 40 5 KJBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000408999063 1066767235 /nfs/dbraw/zinc/76/72/35/1066767235.db2.gz RGVIQGDPAAPGHK-FBRKSOCZSA-N -1 0 599.665 4.681 40 5 KJBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000408999065 1066298412 /nfs/dbraw/zinc/29/84/12/1066298412.db2.gz RGVIQGDPAAPGHK-ZPVURNRZSA-N -1 0 599.665 4.681 40 5 KJBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000409001698 1066765879 /nfs/dbraw/zinc/76/58/79/1066765879.db2.gz QNYMSUGMHYAKNZ-MZANGIHLSA-N -1 0 614.636 4.581 40 5 KJBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000409001699 1066765741 /nfs/dbraw/zinc/76/57/41/1066765741.db2.gz QNYMSUGMHYAKNZ-QFDNUGPTSA-N -1 0 614.636 4.581 40 5 KJBBRM 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CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(Br)c([O-])c([N+](=O)[O-])c3)sc2=N1 ZINC000409040022 1066809216 /nfs/dbraw/zinc/80/92/16/1066809216.db2.gz SDVWNTQOQIQICA-JGZDWKDESA-N -1 0 636.908 4.617 40 5 KJBBRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc(Br)c([O-])c([N+](=O)[O-])c3)sc2=N1 ZINC000409040025 1066809264 /nfs/dbraw/zinc/80/92/64/1066809264.db2.gz SDVWNTQOQIQICA-WYWXSHKMSA-N -1 0 636.908 4.617 40 5 KJBBRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(Br)c([O-])c([N+](=O)[O-])c3)sc2=N1 ZINC000409040143 1066808675 /nfs/dbraw/zinc/80/86/75/1066808675.db2.gz SJOISVQSHXQQMB-JGZDWKDESA-N -1 0 681.359 4.726 40 5 KJBBRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(Br)c([O-])c([N+](=O)[O-])c3)sc2=N1 ZINC000409040148 1066809291 /nfs/dbraw/zinc/80/92/91/1066809291.db2.gz SJOISVQSHXQQMB-WYWXSHKMSA-N -1 0 681.359 4.726 40 5 KJBBRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)sc2=N1 ZINC000409041301 1066807124 /nfs/dbraw/zinc/80/71/24/1066807124.db2.gz URTNOSGWMSKBIR-JGZDWKDESA-N -1 0 728.359 4.568 40 5 KJBBRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)sc2=N1 ZINC000409041302 1066807782 /nfs/dbraw/zinc/80/77/82/1066807782.db2.gz URTNOSGWMSKBIR-WYWXSHKMSA-N -1 0 728.359 4.568 40 5 KJBBRM CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])sc2=N1 ZINC000409045936 1066800960 /nfs/dbraw/zinc/80/09/60/1066800960.db2.gz QDDYAJVORAZFBB-BJJGPXNVSA-N -1 0 636.908 4.617 40 5 KJBBRM CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])sc2=N1 ZINC000409045937 1066801020 /nfs/dbraw/zinc/80/10/20/1066801020.db2.gz QDDYAJVORAZFBB-IOKRJLGCSA-N -1 0 636.908 4.617 40 5 KJBBRM CCOC(=O)c1sc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c(C(=O)Nc2ccccc2)c1C ZINC000409062121 1066831255 /nfs/dbraw/zinc/83/12/55/1066831255.db2.gz OBCOSZKCBJEWGP-UHFFFAOYSA-N -1 0 503.558 4.503 40 5 KJBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C(=O)[O-])o3)c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000409083754 1066852962 /nfs/dbraw/zinc/85/29/62/1066852962.db2.gz ULRUMRLTFAGJPK-LCQSEVKBSA-N -1 0 609.616 4.818 40 5 KJBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C(=O)[O-])o3)c(=O)n2[C@@H]1c1cccc2ccccc21 ZINC000409083762 1066852913 /nfs/dbraw/zinc/85/29/13/1066852913.db2.gz ULRUMRLTFAGJPK-UQDCTOEPSA-N -1 0 609.616 4.818 40 5 KJBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409097288 1066879217 /nfs/dbraw/zinc/87/92/17/1066879217.db2.gz GFNVVOLCFCICAV-RJFKIUDMSA-N -1 0 651.539 4.642 40 5 KJBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409097292 1066879159 /nfs/dbraw/zinc/87/91/59/1066879159.db2.gz GFNVVOLCFCICAV-WPUHHHFCSA-N -1 0 651.539 4.642 40 5 KJBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409097303 1066878761 /nfs/dbraw/zinc/87/87/61/1066878761.db2.gz LYMPTEXPBOLCOW-QTQKINJDSA-N -1 0 651.539 4.642 40 5 KJBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409097310 1066878755 /nfs/dbraw/zinc/87/87/55/1066878755.db2.gz LYMPTEXPBOLCOW-ZKZBLMLZSA-N -1 0 651.539 4.642 40 5 KJBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409105341 1066882154 /nfs/dbraw/zinc/88/21/54/1066882154.db2.gz INDGSRTUCTYLFM-QTQKINJDSA-N -1 0 651.539 4.642 40 5 KJBBRM CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409105343 1066881982 /nfs/dbraw/zinc/88/19/82/1066881982.db2.gz INDGSRTUCTYLFM-ZKZBLMLZSA-N -1 0 651.539 4.642 40 5 KJBBRM CCOC(=O)c1sc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c(C(=O)OCC)c1-c1ccccc1 ZINC000409109285 1066893441 /nfs/dbraw/zinc/89/34/41/1066893441.db2.gz AYZNPJNUXIJKRZ-UHFFFAOYSA-N -1 0 518.569 4.786 40 5 KJBBRM O=C1S/C(=C/c2cc([N+](=O)[O-])cc(I)c2[O-])C(=O)N1CCCc1ccccc1 ZINC000409123993 1066902685 /nfs/dbraw/zinc/90/26/85/1066902685.db2.gz GHJBRQTYQWUCOG-MHWRWJLKSA-N -1 0 510.309 4.574 40 5 KJBBRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O ZINC000409124277 1066902298 /nfs/dbraw/zinc/90/22/98/1066902298.db2.gz AOSRYIOKHLOMKG-VIZOYTHASA-N -1 0 527.736 4.711 40 5 KJBBRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O ZINC000409126518 1066899927 /nfs/dbraw/zinc/89/99/27/1066899927.db2.gz BVHSRSNWFHTNBQ-VIZOYTHASA-N -1 0 572.187 4.820 40 5 KJBBRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C1=O ZINC000409128547 1066910064 /nfs/dbraw/zinc/91/00/64/1066910064.db2.gz PKURGAOWXITUJZ-VIZOYTHASA-N -1 0 572.187 4.820 40 5 KJBBRM O=C([O-])CN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C1=O ZINC000409141466 1066913621 /nfs/dbraw/zinc/91/36/21/1066913621.db2.gz JXEPLICISBFWAS-VIZOYTHASA-N -1 0 666.187 4.504 40 5 KJBBRM O=C([O-])CN1C(=O)S/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C1=O ZINC000409145082 1066919148 /nfs/dbraw/zinc/91/91/48/1066919148.db2.gz PVJVRSOWSCNMDJ-VIZOYTHASA-N -1 0 666.187 4.504 40 5 KJBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409147352 1066919601 /nfs/dbraw/zinc/91/96/01/1066919601.db2.gz YSPIUMNBCNVEPA-ITIZVALFSA-N -1 0 608.028 4.627 40 5 KJBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409147361 1066919681 /nfs/dbraw/zinc/91/96/81/1066919681.db2.gz YSPIUMNBCNVEPA-YXDQGSNCSA-N -1 0 608.028 4.627 40 5 KJBBRM CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)C2=O)ccc1Cl ZINC000409155353 1066921636 /nfs/dbraw/zinc/92/16/36/1066921636.db2.gz QWSCLEFCECFCHH-VXLYETTFSA-N -1 0 563.972 4.594 40 5 KJBBRM CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3cc(OCC)c([O-])c([N+](=O)[O-])c3)C2=O)ccc1Cl ZINC000409160129 1066933366 /nfs/dbraw/zinc/93/33/66/1066933366.db2.gz SRIQGKGGRHECCK-GRSHGNNSSA-N -1 0 563.972 4.594 40 5 KJBBRM CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3cc(OCC)c([O-])c([N+](=O)[O-])c3)C2=O)ccc1Cl ZINC000409165458 1066929006 /nfs/dbraw/zinc/92/90/06/1066929006.db2.gz YLBPKVAFTLPAEF-JAIQZWGSSA-N -1 0 577.999 4.984 40 5 KJBBRM CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)n[nH]1 ZINC000409171170 1066941774 /nfs/dbraw/zinc/94/17/74/1066941774.db2.gz YKNVCSDJQZLHEL-GOSISDBHSA-N -1 0 539.401 4.583 40 5 KJBBRM CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)n[nH]1 ZINC000409171171 1066941871 /nfs/dbraw/zinc/94/18/71/1066941871.db2.gz YKNVCSDJQZLHEL-SFHVURJKSA-N -1 0 539.401 4.583 40 5 KJBBRM CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C2=O)ccc1Cl ZINC000409174125 1066939296 /nfs/dbraw/zinc/93/92/96/1066939296.db2.gz SEECYQYWXONSEM-VXLYETTFSA-N -1 0 533.946 4.586 40 5 KJBBRM COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000409174215 1066939476 /nfs/dbraw/zinc/93/94/76/1066939476.db2.gz TYLGIVKCUJNCRU-UHFFFAOYSA-N -1 0 652.132 4.657 40 5 KJBBRM Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1[N+](=O)[O-] ZINC000409176436 1066937478 /nfs/dbraw/zinc/93/74/78/1066937478.db2.gz NFPIERQPXIKZSU-UHFFFAOYSA-N -1 0 516.384 4.812 40 5 KJBBRM Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1[N+](=O)[O-] ZINC000409179201 1066948623 /nfs/dbraw/zinc/94/86/23/1066948623.db2.gz NRTPNWHATUFGDZ-UHFFFAOYSA-N -1 0 516.384 4.812 40 5 KJBBRM O=C1S/C(=C/c2cc([N+](=O)[O-])cc(I)c2[O-])C(=O)N1c1ccc(Cl)cc1 ZINC000409188201 1066956473 /nfs/dbraw/zinc/95/64/73/1066956473.db2.gz BRCCDILMUPNEDO-AWNIVKPZSA-N -1 0 502.673 4.799 40 5 KJBBRM CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409206759 1066957733 /nfs/dbraw/zinc/95/77/33/1066957733.db2.gz XGLMSSAYUUGVJU-APSNUPSMSA-N -1 0 556.778 4.790 40 5 KJBBRM O=C1S/C(=C/c2cc([N+](=O)[O-])cc(I)c2[O-])C(=O)N1c1cccc(Cl)c1 ZINC000409215098 1066965132 /nfs/dbraw/zinc/96/51/32/1066965132.db2.gz ZXPPYJFOMRHARC-WLRTZDKTSA-N -1 0 502.673 4.799 40 5 KJBBRM O=C1S/C(=C/c2cc([N+](=O)[O-])cc(I)c2[O-])C(=O)N1Cc1ccc(Cl)cc1 ZINC000409247498 1066987204 /nfs/dbraw/zinc/98/72/04/1066987204.db2.gz HULDCNSCSBFJAY-MKMNVTDBSA-N -1 0 516.700 4.795 40 5 KJBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc(I)cc(I)c2OCc2ccccc2)[nH]1 ZINC000409311947 1067040401 /nfs/dbraw/zinc/04/04/01/1067040401.db2.gz IDRRSVDVHFYPKE-SREVYHEPSA-N -1 0 617.137 4.755 40 5 KJBBRM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccccc1F ZINC000409315912 1067043652 /nfs/dbraw/zinc/04/36/52/1067043652.db2.gz OXRQKEBMZLELMH-BQYQJAHWSA-N -1 0 506.284 4.846 40 5 KJBBRM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccc(F)cc1 ZINC000409317138 1067042957 /nfs/dbraw/zinc/04/29/57/1067042957.db2.gz OJTADMPKCYTDNQ-VMPITWQZSA-N -1 0 506.284 4.846 40 5 KJBBRM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccc(Cl)cc1 ZINC000409318284 1067049638 /nfs/dbraw/zinc/04/96/38/1067049638.db2.gz UQVATVSMPPZBPL-DAXSKMNVSA-N -1 0 508.712 4.970 40 5 KJBBRM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccccc1Cl ZINC000409318530 1067049229 /nfs/dbraw/zinc/04/92/29/1067049229.db2.gz WGRDKQUGPDOTOO-SREVYHEPSA-N -1 0 508.712 4.970 40 5 KJBBRM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409321313 1067047863 /nfs/dbraw/zinc/04/78/63/1067047863.db2.gz FQZMNEXYBHXPLQ-YVMONPNESA-N -1 0 533.291 4.615 40 5 KJBBRM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(I)c1OCc1ccccc1Cl ZINC000409322552 1067047087 /nfs/dbraw/zinc/04/70/87/1067047087.db2.gz LVFIBVSEYYWTIW-SREVYHEPSA-N -1 0 555.712 4.812 40 5 KJBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc(I)c(OCc3ccccc3)c(I)c2)[nH]1 ZINC000409324390 1067045848 /nfs/dbraw/zinc/04/58/48/1067045848.db2.gz SQFYYRJZDKSPKH-SREVYHEPSA-N -1 0 617.137 4.755 40 5 KJBBRM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(I)c1OCc1ccc(Cl)cc1 ZINC000409324644 1067045439 /nfs/dbraw/zinc/04/54/39/1067045439.db2.gz VIERQUDRDNMRCH-DAXSKMNVSA-N -1 0 555.712 4.812 40 5 KJBBRM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(I)c1OCc1ccc(Cl)cc1 ZINC000409328800 1067055151 /nfs/dbraw/zinc/05/51/51/1067055151.db2.gz AXCPQMBOUIDVLK-DAXSKMNVSA-N -1 0 555.712 4.812 40 5 KJBBRM O=c1[nH]c(C=Cc2cc(I)cc(I)c2OCc2ccccc2)nc([O-])c1[N+](=O)[O-] ZINC000409331763 1067053815 /nfs/dbraw/zinc/05/38/15/1067053815.db2.gz OYANSSPMEATSCN-SREVYHEPSA-N -1 0 617.137 4.755 40 5 KJBBRM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1ccccc1F ZINC000409332804 1067053060 /nfs/dbraw/zinc/05/30/60/1067053060.db2.gz RIHKVFCJJWUQMT-BQYQJAHWSA-N -1 0 506.284 4.846 40 5 KJBBRM COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C(=O)[O-])cc3s2)c([N+](=O)[O-])c1 ZINC000409333754 1067052248 /nfs/dbraw/zinc/05/22/48/1067052248.db2.gz IZWOPEBGESVNAM-UHFFFAOYSA-N -1 0 538.563 4.894 40 5 KJBBRM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1ccc(F)cc1 ZINC000409345448 1067057687 /nfs/dbraw/zinc/05/76/87/1067057687.db2.gz IMDPTPGXPNBZDG-VMPITWQZSA-N -1 0 506.284 4.846 40 5 KJBBRM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409345535 1067057748 /nfs/dbraw/zinc/05/77/48/1067057748.db2.gz JETCUULWJJEPRG-YVMONPNESA-N -1 0 533.291 4.615 40 5 KJBBRM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1ccccc1Cl ZINC000409346720 1067056803 /nfs/dbraw/zinc/05/68/03/1067056803.db2.gz OFVXTHLWQDLKKV-SREVYHEPSA-N -1 0 508.712 4.970 40 5 KJBBRM O=c1[nH]c(C=Cc2cc(I)c(OCc3ccccc3)c(I)c2)nc([O-])c1[N+](=O)[O-] ZINC000409350402 1067071834 /nfs/dbraw/zinc/07/18/34/1067071834.db2.gz YBDYBPDJJPLHTM-SREVYHEPSA-N -1 0 617.137 4.755 40 5 KJBBRM Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000409380234 1067103745 /nfs/dbraw/zinc/10/37/45/1067103745.db2.gz KYPLOVCZRCQXIO-LEWJYISDSA-N -1 0 561.330 4.684 40 5 KJBBRM Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](OC(=O)c1ccc(Cl)cc1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000409380235 1067103566 /nfs/dbraw/zinc/10/35/66/1067103566.db2.gz KYPLOVCZRCQXIO-NHCUHLMSSA-N -1 0 561.330 4.684 40 5 KJBBRM Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000409380236 1067103659 /nfs/dbraw/zinc/10/36/59/1067103659.db2.gz KYPLOVCZRCQXIO-RTWAWAEBSA-N -1 0 561.330 4.684 40 5 KJBBRM Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000409380237 1067103803 /nfs/dbraw/zinc/10/38/03/1067103803.db2.gz KYPLOVCZRCQXIO-SFTDATJTSA-N -1 0 561.330 4.684 40 5 KJBBRM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1 ZINC000409380539 1067102925 /nfs/dbraw/zinc/10/29/25/1067102925.db2.gz GHOJZBOXIWITCR-UHFFFAOYSA-N -1 0 535.909 4.869 40 5 KJBBRM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 ZINC000409381436 1067100701 /nfs/dbraw/zinc/10/07/01/1067100701.db2.gz MFCDDKLNCWZKSH-UHFFFAOYSA-N -1 0 535.909 4.869 40 5 KJBBRM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 ZINC000409382931 1067098205 /nfs/dbraw/zinc/09/82/05/1067098205.db2.gz YIVZXLQTXMUGON-UHFFFAOYSA-N -1 0 502.357 4.503 40 5 KJBBRM Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)[O-] ZINC000409382970 195516888 /nfs/dbraw/zinc/51/68/88/195516888.db2.gz SJTCPXNJOZTYTJ-LEWJYISDSA-N -1 0 561.330 4.684 40 5 KJBBRM Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](OC(=O)c1ccccc1Cl)[C@@H](OC(=O)c1ccccc1Cl)C(=O)[O-] ZINC000409382972 195516790 /nfs/dbraw/zinc/51/67/90/195516790.db2.gz SJTCPXNJOZTYTJ-NHCUHLMSSA-N -1 0 561.330 4.684 40 5 KJBBRM Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)[O-] ZINC000409382974 1067098234 /nfs/dbraw/zinc/09/82/34/1067098234.db2.gz SJTCPXNJOZTYTJ-RTWAWAEBSA-N -1 0 561.330 4.684 40 5 KJBBRM Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)[O-] ZINC000409382976 195516812 /nfs/dbraw/zinc/51/68/12/195516812.db2.gz SJTCPXNJOZTYTJ-SFTDATJTSA-N -1 0 561.330 4.684 40 5 KJBBRM COc1cc(C=O)ccc1OCc1ccc(COc2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])cc2OC)cc1 ZINC000409386091 1067094895 /nfs/dbraw/zinc/09/48/95/1067094895.db2.gz CSWRBDHUOZCWAG-JXMROGBWSA-N -1 0 559.531 4.954 40 5 KJBBRM COc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000409386263 1067094629 /nfs/dbraw/zinc/09/46/29/1067094629.db2.gz RWSMSQMBHSLUDS-NHDPSOOVSA-N -1 0 510.480 4.710 40 5 KJBBRM COc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000409386328 1067095121 /nfs/dbraw/zinc/09/51/21/1067095121.db2.gz SFCVIYQSTNLYPM-NHDPSOOVSA-N -1 0 510.480 4.710 40 5 KJBBRM COc1cc(C=O)ccc1OCc1cccc(COc2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])cc2OC)c1 ZINC000409386784 1066366258 /nfs/dbraw/zinc/36/62/58/1066366258.db2.gz GJFHUOZYWCQTBV-RMKNXTFCSA-N -1 0 559.531 4.954 40 5 KJBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)[nH]1 ZINC000409389646 1067107461 /nfs/dbraw/zinc/10/74/61/1067107461.db2.gz QYVHBWNRYVMNBJ-ZZXKWVIFSA-N -1 0 568.134 4.979 40 5 KJBBRM O=C(CSc1nnc(-c2cc(Br)ccc2O)n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000409412684 1067129550 /nfs/dbraw/zinc/12/95/50/1067129550.db2.gz XMZKXHLIZFYKON-UHFFFAOYSA-N -1 0 542.371 4.747 40 5 KJBBRM CN(CCc1ccccc1)c1ncc(C(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(CCC2CCCCC2)n1 ZINC000585265228 1066377267 /nfs/dbraw/zinc/37/72/67/1066377267.db2.gz BWMXHTDDOZASFT-UHFFFAOYSA-N -1 0 551.669 4.695 40 5 KJBBRM COc1ccc(Cc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000585265246 1066377037 /nfs/dbraw/zinc/37/70/37/1066377037.db2.gz CGDSYYIRUUZHGU-UHFFFAOYSA-N -1 0 601.685 4.562 40 5 KJBBRM Cc1cccc(Cc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000585265263 1066377094 /nfs/dbraw/zinc/37/70/94/1066377094.db2.gz DEQLXFXEMUVHSA-UHFFFAOYSA-N -1 0 585.686 4.862 40 5 KJBBRM CN(CCc1ccccc1)c1ncc(C(=O)[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(CCC2CCCCC2)n1 ZINC000585265503 1066376826 /nfs/dbraw/zinc/37/68/26/1066376826.db2.gz NJTGUFGPYYTRSC-UHFFFAOYSA-N -1 0 551.669 4.695 40 5 KJBBRM COc1cccc(CCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000585265839 1066376927 /nfs/dbraw/zinc/37/69/27/1066376927.db2.gz VSGZWGPFOZAGTK-UHFFFAOYSA-N -1 0 615.712 4.756 40 5 KJBBRM Cc1c2ccc(C)cc2n(CCCc2ccccc2)c1C(=O)[N-]S(=O)(=O)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1 ZINC000585269591 1066378752 /nfs/dbraw/zinc/37/87/52/1066378752.db2.gz AFBLEEJHOYNPNX-UHFFFAOYSA-N -1 0 619.744 4.662 40 5 KJBBRM Cc1cccc(C)c1OCCn1c(C(=O)[N-]S(=O)(=O)c2ccc(NCCN3CCOCC3)c([N+](=O)[O-])c2)cc2c1cccc2Cl ZINC000585273378 1066386593 /nfs/dbraw/zinc/38/65/93/1066386593.db2.gz TWGMRGCFULYHJB-UHFFFAOYSA-N -1 0 656.161 4.762 40 5 KJBBRM O=C([N-]S(=O)(=O)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1)c1cc2c(cccc2Cl)n1CCCc1ccccc1 ZINC000585273467 1066386539 /nfs/dbraw/zinc/38/65/39/1066386539.db2.gz VTGYCPDEXCJFQR-UHFFFAOYSA-N -1 0 626.135 4.699 40 5 KJBBRM