smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](C(=O)Nc1ccccc1)N(C)C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc21 ZINC000001547910 561677403 /nfs/dbraw/zinc/67/74/03/561677403.db2.gz HMTYUXSBGQACHJ-DCFHFQCYSA-N 0 0 524.577 4.575 1 5 KJBFRN COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)CC2 ZINC000001628476 561677941 /nfs/dbraw/zinc/67/79/41/561677941.db2.gz CWFCMSGWUJNTEL-FQEVSTJZSA-N 0 0 522.579 4.787 1 5 KJBFRN COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000001631514 561677936 /nfs/dbraw/zinc/67/79/36/561677936.db2.gz TUPBMYHLAAQFKG-FQEVSTJZSA-N 0 0 522.579 4.787 1 5 KJBFRN CC(C)C(=O)Oc1cc2c(=O)oc3c(OC(=O)C(C)C)c(OC(=O)C(C)C)cc4c(=O)oc(c1OC(=O)C(C)C)c2c43 ZINC000001636707 561678118 /nfs/dbraw/zinc/67/81/18/561678118.db2.gz ZGFXODFJYKFSNE-UHFFFAOYSA-N 0 0 582.558 4.736 1 5 KJBFRN CN(CCNc1ccc2ncn3c2c1c(=O)c1ccccc13)CCNc1ccc2ncn3c2c1c(=O)c1ccccc13 ZINC000003939080 561688989 /nfs/dbraw/zinc/68/89/89/561688989.db2.gz HAWXDNUKMOLILE-UHFFFAOYSA-N 0 0 553.626 4.647 1 5 KJBFRN O=c1c2ccccc2n2cnc3ccc(NCCCN4CCN(CCCN5C(=O)c6cccc7cc([N+](=O)[O-])cc(c76)C5=O)CC4)c1c32 ZINC000003955043 561690797 /nfs/dbraw/zinc/69/07/97/561690797.db2.gz QWYVHPGUXNHJPF-UHFFFAOYSA-N 0 0 643.704 4.606 1 5 KJBFRN COc1ccc2c(c1)c(=O)c1c3c(ccc1NCCCN1CCN(CCCN4C(=O)c5cccc6cc([N+](=O)[O-])cc(c65)C4=O)CC1)ncn32 ZINC000003986657 561692910 /nfs/dbraw/zinc/69/29/10/561692910.db2.gz IXIJJXHJTWXTOC-UHFFFAOYSA-N 0 0 673.730 4.615 1 5 KJBFRN CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)CCc1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1-2 ZINC000004391762 561694772 /nfs/dbraw/zinc/69/47/72/561694772.db2.gz ZVWSBZKENXVVHF-QHCPKHFHSA-N 0 0 606.609 4.537 1 5 KJBFRN CC(=O)O[C@@H]1CO[C@H](n2c3ccccc3c3ccc4c5ccccc5[nH]c4c32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005581728 561697044 /nfs/dbraw/zinc/69/70/44/561697044.db2.gz IEETTZJIVHLYRY-XDOPXQJJSA-N 0 0 514.534 4.753 1 5 KJBFRN COc1cc([C@@H]2c3[nH]c4ccccc4c3[C@H](Nc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)N32)cc(OC)c1O ZINC000005741799 561698040 /nfs/dbraw/zinc/69/80/40/561698040.db2.gz MZISFSFXJZIGGY-RZPHLTDDSA-N 0 0 516.510 4.876 1 5 KJBFRN COc1cc([C@@H]2c3[nH]c4ccccc4c3[C@@H](Nc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)N32)cc(OC)c1O ZINC000005741800 561698000 /nfs/dbraw/zinc/69/80/00/561698000.db2.gz MZISFSFXJZIGGY-HFRGRHLUSA-N 0 0 516.510 4.876 1 5 KJBFRN O=C(COc1ccc(Br)cc1Br)N1N=C(c2ccc([N+](=O)[O-])o2)C[C@]1(O)c1ccccc1 ZINC000005807966 561698246 /nfs/dbraw/zinc/69/82/46/561698246.db2.gz VTSGAKSXJRYNQN-NRFANRHFSA-N 0 0 565.174 4.574 1 5 KJBFRN CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCP(=O)(OCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1 ZINC000006003448 561700935 /nfs/dbraw/zinc/70/09/35/561700935.db2.gz HWNVVVWWPODNPW-NRFANRHFSA-N 0 0 566.504 4.807 1 5 KJBFRN CCCCC1(CCCC)[C@H](O)[C@H](c2cccc([N+](=O)[O-])c2)c2cc(N(C)C)ccc2S(=O)(=O)N1C ZINC000013553980 561718593 /nfs/dbraw/zinc/71/85/93/561718593.db2.gz TUJPZSYJLFMWCA-JWQCQUIFSA-N 0 0 503.665 4.907 1 5 KJBFRN C[C@](O)(CSc1ccc(NC(=O)C(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000013554391 561718577 /nfs/dbraw/zinc/71/85/77/561718577.db2.gz BLSRHMKMXLKAGL-KRWDZBQOSA-N 0 0 511.400 4.596 1 5 KJBFRN CC(=O)Nc1ccc(SC[C@](O)(C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(F)(F)F)cc1 ZINC000013554406 561718507 /nfs/dbraw/zinc/71/85/07/561718507.db2.gz JSMYTWQNXBQPQC-KRWDZBQOSA-N 0 0 511.400 4.596 1 5 KJBFRN O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccc(I)cc2)cc1 ZINC000013584424 561720314 /nfs/dbraw/zinc/72/03/14/561720314.db2.gz SCXRMDFZPCEWSK-UHFFFAOYSA-N 0 0 503.325 4.680 1 5 KJBFRN CNC(=O)c1ccc(CC[C@@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CSC2=O)cc1 ZINC000013587509 561720724 /nfs/dbraw/zinc/72/07/24/561720724.db2.gz VYPHRFDTPMBXEN-QHCPKHFHSA-N 0 0 519.579 4.697 1 5 KJBFRN CNC(=O)c1ccc(CC[C@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CSC2=O)cc1 ZINC000013587510 561720774 /nfs/dbraw/zinc/72/07/74/561720774.db2.gz VYPHRFDTPMBXEN-HSZRJFAPSA-N 0 0 519.579 4.697 1 5 KJBFRN CNC(=O)c1ccc(CC[C@@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCCC2=O)cc1 ZINC000013587515 561720736 /nfs/dbraw/zinc/72/07/36/561720736.db2.gz NZRUTHHHPHKQDY-VWLOTQADSA-N 0 0 515.566 4.541 1 5 KJBFRN CNC(=O)c1ccc(CC[C@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCCC2=O)cc1 ZINC000013587516 561720765 /nfs/dbraw/zinc/72/07/65/561720765.db2.gz NZRUTHHHPHKQDY-RUZDIDTESA-N 0 0 515.566 4.541 1 5 KJBFRN CN(C)C(=O)c1ccc(CC[C@@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCCC2=O)cc1 ZINC000013587517 561720764 /nfs/dbraw/zinc/72/07/64/561720764.db2.gz DXMQNPLFFURGAV-SANMLTNESA-N 0 0 529.593 4.883 1 5 KJBFRN CN(C)C(=O)c1ccc(CC[C@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCCC2=O)cc1 ZINC000013587518 561720770 /nfs/dbraw/zinc/72/07/70/561720770.db2.gz DXMQNPLFFURGAV-AREMUKBSSA-N 0 0 529.593 4.883 1 5 KJBFRN CC(C)(C)C(=O)CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2cccc([N+](=O)[O-])c2)C1=O ZINC000013760930 561727609 /nfs/dbraw/zinc/72/76/09/561727609.db2.gz LNHBBGWNSQZZEL-RUZDIDTESA-N 0 0 513.554 4.542 1 5 KJBFRN CC(C)(C)C(=O)CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2cccc([N+](=O)[O-])c2)C1=O ZINC000013760931 561727627 /nfs/dbraw/zinc/72/76/27/561727627.db2.gz LNHBBGWNSQZZEL-VWLOTQADSA-N 0 0 513.554 4.542 1 5 KJBFRN COc1ccc2c(c1)c(CC(=O)NOCc1ccc([N+](=O)[O-])cc1)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000013809423 561731718 /nfs/dbraw/zinc/73/17/18/561731718.db2.gz UACAUPVKINRZBT-UHFFFAOYSA-N 0 0 507.930 4.999 1 5 KJBFRN COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)C2 ZINC000013825450 561732868 /nfs/dbraw/zinc/73/28/68/561732868.db2.gz ATIXWYSCKBYZOH-QGZVFWFLSA-N 0 0 523.563 4.866 1 5 KJBFRN COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](COC(=O)c1cccc([N+](=O)[O-])c1)C2 ZINC000013825452 561732839 /nfs/dbraw/zinc/73/28/39/561732839.db2.gz STXMRWIOTMDYCK-QGZVFWFLSA-N 0 0 523.563 4.866 1 5 KJBFRN CCCCCc1nn(-c2ccccc2[N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832661 561733489 /nfs/dbraw/zinc/73/34/89/561733489.db2.gz QGMXISZCSJUNBU-UHFFFAOYSA-N 0 0 510.558 4.570 1 5 KJBFRN O=C1N(Cc2cccc([N+](=O)[O-])c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc([N+](=O)[O-])c1 ZINC000014943485 561741902 /nfs/dbraw/zinc/74/19/02/561741902.db2.gz ZWDOWGPELPEFCT-ZRTHHSRSSA-N 0 0 596.640 4.885 1 5 KJBFRN O=C1N(Cc2ccc([N+](=O)[O-])cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000014943487 561741893 /nfs/dbraw/zinc/74/18/93/561741893.db2.gz JCWGHTCTGWEHIZ-ZRTHHSRSSA-N 0 0 596.640 4.885 1 5 KJBFRN Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(Cc2cccc([N+](=O)[O-])c2)c2ccccc2)cc1 ZINC000014946729 561744259 /nfs/dbraw/zinc/74/42/59/561744259.db2.gz XFXPDDPZRKCPBM-PMERELPUSA-N 0 0 610.777 4.904 1 5 KJBFRN Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(Cc2ccccc2[N+](=O)[O-])c2ccccc2)cc1 ZINC000014946731 561744273 /nfs/dbraw/zinc/74/42/73/561744273.db2.gz MGTJZTGXMAKEGV-LJAQVGFWSA-N 0 0 610.777 4.904 1 5 KJBFRN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000014947878 561744897 /nfs/dbraw/zinc/74/48/97/561744897.db2.gz ONKANJYUPWHECL-GSDHBNRESA-N 0 0 632.158 4.994 1 5 KJBFRN N=C(c1ccccn1)N(N)S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1 ZINC000014969174 561750503 /nfs/dbraw/zinc/75/05/03/561750503.db2.gz JXNSHOQPZAVURB-UHFFFAOYSA-N 0 0 516.750 4.632 1 5 KJBFRN O=C(NCCCCNc1ccc([N+](=O)[O-])c2nonc21)C(=O)c1c2ccccc2[nH]c1-c1ccc(F)cc1 ZINC000014977736 561752487 /nfs/dbraw/zinc/75/24/87/561752487.db2.gz KEMSKYPTVDAAAB-UHFFFAOYSA-N 0 0 516.489 4.610 1 5 KJBFRN O=[N+]([O-])c1cccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)[C@H](CCc3ccccc3)C2)c1 ZINC000025982742 561763921 /nfs/dbraw/zinc/76/39/21/561763921.db2.gz DGSSBEGOQKDOPI-RUZDIDTESA-N 0 0 517.611 4.530 1 5 KJBFRN O=[N+]([O-])c1cccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)[C@@H](CCc3ccccc3)C2)c1 ZINC000025982750 561763993 /nfs/dbraw/zinc/76/39/93/561763993.db2.gz DGSSBEGOQKDOPI-VWLOTQADSA-N 0 0 517.611 4.530 1 5 KJBFRN C/C=C1/C[C@H]2[C@H](O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3cc(OCc4ccccc4)c(OC)cc3C(=O)N2C1 ZINC000026187421 561772858 /nfs/dbraw/zinc/77/28/58/561772858.db2.gz IYOSYBSZIDRALB-JIQVABJRSA-N 0 0 559.575 4.818 1 5 KJBFRN Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC(=O)CCCCCCC(=O)[O-])ccc1n2C ZINC000026282400 561779282 /nfs/dbraw/zinc/77/92/82/561779282.db2.gz QWDIOUAENMTBHF-UHFFFAOYSA-N 0 0 532.641 4.810 1 5 KJBFRN Nc1cc(C2CCC(CNS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)nn1-c1ccc(C(F)(F)F)cc1 ZINC000026381120 561783421 /nfs/dbraw/zinc/78/34/21/561783421.db2.gz HOIBUKKWGSDTNG-UHFFFAOYSA-N 0 0 523.537 4.634 1 5 KJBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)c5cc([N+](=O)[O-])cn5C)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000026381732 561783472 /nfs/dbraw/zinc/78/34/72/561783472.db2.gz JKDAETVNFABJQD-GEYQZXRLSA-N 0 0 642.621 4.725 1 5 KJBFRN Nc1cc(C2CCC(CNS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)nn1-c1cccc(C(F)(F)F)c1 ZINC000026388764 561785144 /nfs/dbraw/zinc/78/51/44/561785144.db2.gz XQECYUZPHYEWIS-UHFFFAOYSA-N 0 0 523.537 4.634 1 5 KJBFRN COc1cc2c(cc1OC)[C@@H](Nc1ccc([N+](=O)[O-])cc1)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(OC)c(OC)c1 ZINC000026399027 561787866 /nfs/dbraw/zinc/78/78/66/561787866.db2.gz BMTQXYGPMLOZNE-ULBKPHCJSA-N 0 0 550.564 4.726 1 5 KJBFRN CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NS(=O)(=O)c1ccc2ccc3ccc([N+](=O)[O-])c4ccc1c2c34 ZINC000026476333 561791041 /nfs/dbraw/zinc/79/10/41/561791041.db2.gz PPKRCPXMGJGNEM-QYBDOPJKSA-N 0 0 612.664 4.931 1 5 KJBFRN CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34 ZINC000026477429 561791302 /nfs/dbraw/zinc/79/13/02/561791302.db2.gz SNHXHTCIROTPAX-WURXVLGASA-N 0 0 638.746 4.527 1 5 KJBFRN N=C(c1cccnc1)N(N)S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1 ZINC000026567299 561797376 /nfs/dbraw/zinc/79/73/76/561797376.db2.gz GXJLYRWRGIWVSJ-UHFFFAOYSA-N 0 0 516.750 4.632 1 5 KJBFRN CC(C)NC(=O)Nc1cccc(CN2c3ccccc3CC[C@H](NC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)c1 ZINC000026577186 561801103 /nfs/dbraw/zinc/80/11/03/561801103.db2.gz MPVONAQDMLYDNF-DEOSSOPVSA-N 0 0 530.585 4.794 1 5 KJBFRN CC(C)NC(=O)Nc1cccc(CN2c3ccccc3CC[C@@H](NC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)c1 ZINC000026577187 561801041 /nfs/dbraw/zinc/80/10/41/561801041.db2.gz MPVONAQDMLYDNF-XMMPIXPASA-N 0 0 530.585 4.794 1 5 KJBFRN O=[N+]([O-])c1ccc(S(=O)(=O)n2c3cc(Cl)c(Cl)cc3nc2CCc2ccccn2)c([N+](=O)[O-])c1 ZINC000026649529 561808173 /nfs/dbraw/zinc/80/81/73/561808173.db2.gz VERHGKNHVCKJFS-UHFFFAOYSA-N 0 0 522.326 4.577 1 5 KJBFRN COCCc1cc2nc1ccc1[nH]c(cc1CCOC)c1cc(CCO)c(ccc3[nH]c2cc3CCOC)n1 ZINC000026719025 561814763 /nfs/dbraw/zinc/81/47/63/561814763.db2.gz UVOOOTRJYANQMR-UHFFFAOYSA-N 0 0 528.653 4.972 1 5 KJBFRN COC(=O)c1cc(NC(=O)CCn2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4)cn1C ZINC000026729476 561816525 /nfs/dbraw/zinc/81/65/25/561816525.db2.gz SSSOPKREQHSVLV-UHFFFAOYSA-N 0 0 519.561 4.826 1 5 KJBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)C(F)(F)F ZINC000026752407 561820058 /nfs/dbraw/zinc/82/00/58/561820058.db2.gz WDJUGYWFDKVXOJ-LVEBQJTPSA-N 0 0 616.501 4.896 1 5 KJBFRN CC(C)(CNC(=O)[C@@]1(NC(=O)Nc2ccc([N+](=O)[O-])cc2)CCc2[nH]c3ccccc3c2C1)c1ccccn1 ZINC000026817297 561820362 /nfs/dbraw/zinc/82/03/62/561820362.db2.gz ZNVLQKJHCMGJII-GDLZYMKVSA-N 0 0 526.597 4.614 1 5 KJBFRN CC(C)(CNC(=O)[C@]1(NC(=O)Nc2ccc([N+](=O)[O-])cc2)CCc2[nH]c3ccccc3c2C1)c1ccccn1 ZINC000026817302 561820400 /nfs/dbraw/zinc/82/04/00/561820400.db2.gz ZNVLQKJHCMGJII-LJAQVGFWSA-N 0 0 526.597 4.614 1 5 KJBFRN COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)CC3)c2cc1OC ZINC000026834705 561823833 /nfs/dbraw/zinc/82/38/33/561823833.db2.gz CUSJDZQXEFLELD-UHFFFAOYSA-N 0 0 530.541 4.702 1 5 KJBFRN Nc1nc2c(ncn2CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c(Sc2ccc([N+](=O)[O-])cc2)n1 ZINC000026839744 561825482 /nfs/dbraw/zinc/82/54/82/561825482.db2.gz DDWPGCGBYCNLQN-UHFFFAOYSA-N 0 0 590.399 4.793 1 5 KJBFRN [NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(Cc3ccc([N+](=O)[O-])cc3)c2)c(I)c1)C(=O)[O-] ZINC000026993852 561832988 /nfs/dbraw/zinc/83/29/88/561832988.db2.gz PQDQGMFPUCOAPD-IBGZPJMESA-N 0 0 660.202 4.847 1 5 KJBFRN CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1 ZINC000026996639 561833328 /nfs/dbraw/zinc/83/33/28/561833328.db2.gz BTTAYOKAUFIVBM-VCXVHRGASA-N 0 0 702.878 4.979 1 5 KJBFRN CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1 ZINC000026996646 561833317 /nfs/dbraw/zinc/83/33/17/561833317.db2.gz BTTAYOKAUFIVBM-SDZVROEXSA-N 0 0 702.878 4.979 1 5 KJBFRN CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1cn(Cc2ccc([N+](=O)[O-])cc2)cn1 ZINC000027075241 561834074 /nfs/dbraw/zinc/83/40/74/561834074.db2.gz SPULWNYHMWGKTL-CBHGIOBQSA-N 0 0 688.851 4.891 1 5 KJBFRN CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1cn(Cc2ccc([N+](=O)[O-])cc2)cn1 ZINC000027075248 561834133 /nfs/dbraw/zinc/83/41/33/561834133.db2.gz SPULWNYHMWGKTL-DZMJNENTSA-N 0 0 688.851 4.891 1 5 KJBFRN COC(=O)/C(=C/Cn1c(=O)c(NC(=O)OCc2ccccc2)cnc1-c1ccccc1)COC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000027097969 561838246 /nfs/dbraw/zinc/83/82/46/561838246.db2.gz QNBDEDUILFRPSS-LFVJCYFKSA-N 0 0 598.568 4.524 1 5 KJBFRN CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc3nc4ccccc4oc-3c(c2=O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O ZINC000027208605 561846581 /nfs/dbraw/zinc/84/65/81/561846581.db2.gz GBEUZXNQWGKGTB-PERPTWNHSA-N 0 0 619.715 4.753 1 5 KJBFRN CO[C@H]1C=CC=C(C)C(=O)Nc2cc3nc4ccccc4[nH]c-3c(c2=O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O ZINC000027212869 561847572 /nfs/dbraw/zinc/84/75/72/561847572.db2.gz GCPNDGGYSBOFCL-ICJLEBMSSA-N 0 0 618.731 4.949 1 5 KJBFRN Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000027435351 561859986 /nfs/dbraw/zinc/85/99/86/561859986.db2.gz XKXQCZIHOOONST-PMERELPUSA-N 0 0 610.777 4.904 1 5 KJBFRN CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000027517702 561861392 /nfs/dbraw/zinc/86/13/92/561861392.db2.gz GLQOZKCGEADOJJ-XVYJZYCRSA-N 0 0 576.679 4.977 1 5 KJBFRN COc1cc2c(c3c1c(=O)c1ccccc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)c1ccccc1)C(C)(C)O2 ZINC000027525106 561865910 /nfs/dbraw/zinc/86/59/10/561865910.db2.gz GQMXKHINMAFGIO-KAYWLYCHSA-N 0 0 501.535 4.701 1 5 KJBFRN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccccc2O)C(C(=O)Nc2cccc([N+](=O)[O-])c2)=C(C)N1 ZINC000027551609 561868032 /nfs/dbraw/zinc/86/80/32/561868032.db2.gz REPJMEMFQREKIT-UHFFFAOYSA-N 0 0 529.509 4.721 1 5 KJBFRN CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000027653459 561877022 /nfs/dbraw/zinc/87/70/22/561877022.db2.gz GFTNZBASPCLUTI-DIBCGYTKSA-N 0 0 691.686 4.825 1 5 KJBFRN CCCCc1nnc([S@@](=O)Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000027657948 561878319 /nfs/dbraw/zinc/87/83/19/561878319.db2.gz YRUYOXTUVASEKM-LDLOPFEMSA-N 0 0 542.625 4.732 1 5 KJBFRN CCCCc1nnc([S@](=O)Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000027657950 561878278 /nfs/dbraw/zinc/87/82/78/561878278.db2.gz YRUYOXTUVASEKM-KDXMTYKHSA-N 0 0 542.625 4.732 1 5 KJBFRN CCOC(=O)C1=C(COCc2cccnc2)NC(COCc2cccnc2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1 ZINC000027707282 561878951 /nfs/dbraw/zinc/87/89/51/561878951.db2.gz KNUFVDABBAZXEW-MCKMWFOCSA-N 0 0 588.617 4.980 1 5 KJBFRN COC(=O)c1c(Br)c(OC)cc(O)c1CSC[C@H](Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C(=O)OC ZINC000027709284 561879335 /nfs/dbraw/zinc/87/93/35/561879335.db2.gz MULKVQPCLGZOFQ-INIZCTEOSA-N 0 0 612.480 4.869 1 5 KJBFRN CS(=O)(=O)c1ccc(-c2cnc(N3CCc4c5ccccc5[nH]c4[C@@H]3c3ccc4c(c3)OCO4)nc2)c([N+](=O)[O-])c1 ZINC000027867441 561887825 /nfs/dbraw/zinc/88/78/25/561887825.db2.gz CVHAHTOCUWLYPH-NDEPHWFRSA-N 0 0 569.599 4.817 1 5 KJBFRN CS(=O)(=O)c1ccc(-c2cnc(N3CCc4c5ccccc5[nH]c4[C@H]3c3ccc4c(c3)OCO4)nc2)c([N+](=O)[O-])c1 ZINC000027867449 561887811 /nfs/dbraw/zinc/88/78/11/561887811.db2.gz CVHAHTOCUWLYPH-MUUNZHRXSA-N 0 0 569.599 4.817 1 5 KJBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@@H]32)OCO4)c(Cl)c(OC)c1O ZINC000027982161 561891838 /nfs/dbraw/zinc/89/18/38/561891838.db2.gz SVASAYOZCCMBBA-WLZNGNGHSA-N 0 0 554.939 4.788 1 5 KJBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc([N+](=O)[O-])c3)[C@H]3COC(=O)[C@@H]32)OCO4)c(Cl)c(OC)c1O ZINC000027982910 561891964 /nfs/dbraw/zinc/89/19/64/561891964.db2.gz QJEKOSVNAAJODP-WLZNGNGHSA-N 0 0 554.939 4.788 1 5 KJBFRN CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1 ZINC000028363518 561917239 /nfs/dbraw/zinc/91/72/39/561917239.db2.gz FKDHOENKKMWEMD-LJAQVGFWSA-N 0 0 669.801 4.886 1 5 KJBFRN COc1cc2c(cc1OCCCNC(=O)c1cccc3cc4ccccc4nc31)N=C[C@@H]1CCCN1C2=O ZINC000028380855 561920163 /nfs/dbraw/zinc/92/01/63/561920163.db2.gz IWPMBLWFKZCXFE-NRFANRHFSA-N 0 0 508.578 4.916 1 5 KJBFRN CC(C)C[C@H](CC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000028469821 561926769 /nfs/dbraw/zinc/92/67/69/561926769.db2.gz SMCQQGXVLIMTBY-OVTKCHPXSA-N 0 0 644.169 4.602 1 5 KJBFRN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000028471050 561926965 /nfs/dbraw/zinc/92/69/65/561926965.db2.gz FFCGZGMUMIRKAU-AWCRTANDSA-N 0 0 636.149 4.900 1 5 KJBFRN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccs1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000028472765 561927245 /nfs/dbraw/zinc/92/72/45/561927245.db2.gz BOBHTKXBEGQHHJ-KLJDGLGGSA-N 0 0 642.178 4.961 1 5 KJBFRN CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NC)c21 ZINC000028524706 561930984 /nfs/dbraw/zinc/93/09/84/561930984.db2.gz GYUAKSVCROPFGA-UHFFFAOYSA-N 0 0 528.635 4.935 1 5 KJBFRN O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1cccnc1 ZINC000028766346 561959699 /nfs/dbraw/zinc/95/96/99/561959699.db2.gz UPNGEDJHCUNSGY-UHFFFAOYSA-N 0 0 529.551 4.579 1 5 KJBFRN O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1 ZINC000028766581 561959811 /nfs/dbraw/zinc/95/98/11/561959811.db2.gz OKLXZLLQLHWOGW-UHFFFAOYSA-N 0 0 529.551 4.579 1 5 KJBFRN O=C(N=c1[nH]c2ccc(C(=O)c3ccccc3)cc2[nH]1)c1csc(C2CCN(c3ccncc3[N+](=O)[O-])CC2)n1 ZINC000028824710 561969971 /nfs/dbraw/zinc/96/99/71/561969971.db2.gz ZABKKQAHISSARV-UHFFFAOYSA-N 0 0 553.604 4.612 1 5 KJBFRN O=C([O-])[C@@H](C1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1)[NH+]1CCC(c2c[nH]c3ccccc32)CC1 ZINC000028824811 561969997 /nfs/dbraw/zinc/96/99/97/561969997.db2.gz YOLLKNVZWFKWGF-NRTJEHLZSA-N 0 0 516.598 4.661 1 5 KJBFRN O=C([O-])[C@H](C1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1)[NH+]1CCC(c2c[nH]c3ccccc32)CC1 ZINC000028824812 561969999 /nfs/dbraw/zinc/96/99/99/561969999.db2.gz YOLLKNVZWFKWGF-WBYFNBFHSA-N 0 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ZINC000028970934 561985894 /nfs/dbraw/zinc/98/58/94/561985894.db2.gz FYYBTRQVWOHGKB-KNJLRNSFSA-N 0 0 575.574 4.729 1 5 KJBFRN CCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc([N+](=O)[O-])cc2)N(Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000028970940 561985879 /nfs/dbraw/zinc/98/58/79/561985879.db2.gz FYYBTRQVWOHGKB-YIPNQBBMSA-N 0 0 575.574 4.729 1 5 KJBFRN COC(=O)[C@H]1C(=O)[C@H](C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)N(Cc2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000028970946 561985913 /nfs/dbraw/zinc/98/59/13/561985913.db2.gz CBKFAEKGTYOOCA-VPBXCIAMSA-N 0 0 581.965 4.602 1 5 KJBFRN COC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)[C@H](c2cccc([N+](=O)[O-])c2)N(Cc2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000028970951 561985875 /nfs/dbraw/zinc/98/58/75/561985875.db2.gz CBKFAEKGTYOOCA-OQQNJPJOSA-N 0 0 581.965 4.602 1 5 KJBFRN COC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)N(Cc2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000028970957 561985889 /nfs/dbraw/zinc/98/58/89/561985889.db2.gz CBKFAEKGTYOOCA-UCDDGIFISA-N 0 0 581.965 4.602 1 5 KJBFRN COC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)N(Cc2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000028970962 561985882 /nfs/dbraw/zinc/98/58/82/561985882.db2.gz CBKFAEKGTYOOCA-OJJQZRKESA-N 0 0 581.965 4.602 1 5 KJBFRN COCCOCCOc1cc2c(cc1OC)NC(=O)c1ccc(-c3ccc([N+](=O)[O-])c(OC)c3)cc1N2 ZINC000029125331 561997436 /nfs/dbraw/zinc/99/74/36/561997436.db2.gz NEBGXTLUPGUEBC-UHFFFAOYSA-N 0 0 509.515 4.630 1 5 KJBFRN O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@@H](n2cnc3ncnc(Sc4ccccc4)c32)OCc2ccccc21 ZINC000029128008 562000508 /nfs/dbraw/zinc/00/05/08/562000508.db2.gz KGSGEMMZNDJKRE-QHCPKHFHSA-N 0 0 560.617 4.810 1 5 KJBFRN O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@H](n2cnc3ncnc(Sc4ccccc4)c32)OCc2ccccc21 ZINC000029128009 562000455 /nfs/dbraw/zinc/00/04/55/562000455.db2.gz KGSGEMMZNDJKRE-HSZRJFAPSA-N 0 0 560.617 4.810 1 5 KJBFRN O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@@H](n3cnc4ncnc(Sc5ccccc5)c43)OCc3ccccc32)cc1 ZINC000029128058 562000448 /nfs/dbraw/zinc/00/04/48/562000448.db2.gz AUQRHEMFDFILRU-QHCPKHFHSA-N 0 0 560.617 4.810 1 5 KJBFRN O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@H](n3cnc4ncnc(Sc5ccccc5)c43)OCc3ccccc32)cc1 ZINC000029128059 562000500 /nfs/dbraw/zinc/00/05/00/562000500.db2.gz AUQRHEMFDFILRU-HSZRJFAPSA-N 0 0 560.617 4.810 1 5 KJBFRN CCCc1cn2c(nc(-c3c(OC)ccc(OC)c3[N+](=O)[O-])c2C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)s1 ZINC000029131785 562003221 /nfs/dbraw/zinc/00/32/21/562003221.db2.gz CISWBNPNFQLTBK-UHFFFAOYSA-N 0 0 570.624 4.522 1 5 KJBFRN CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1C(=O)c1c(C)n(-c2ccccc2)nc1C(=O)Nc1ccccc1 ZINC000029133135 562003539 /nfs/dbraw/zinc/00/35/39/562003539.db2.gz XAIXNINOLXEOCT-UHFFFAOYSA-N 0 0 564.558 4.935 1 5 KJBFRN COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCN1CCOCC1 ZINC000029135834 562004523 /nfs/dbraw/zinc/00/45/23/562004523.db2.gz NBCNLDUNNGODFI-UHFFFAOYSA-N 0 0 621.698 4.670 1 5 KJBFRN COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OC ZINC000029136051 562004691 /nfs/dbraw/zinc/00/46/91/562004691.db2.gz OSSISQQUQBLCRH-UHFFFAOYSA-N 0 0 522.565 4.968 1 5 KJBFRN CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCc2c(N)[nH]c(N)nc2=O)c2cc(F)cc(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029231383 562009272 /nfs/dbraw/zinc/00/92/72/562009272.db2.gz LDXQWLVXFHQGQU-HSZRJFAPSA-N 0 0 673.718 4.614 1 5 KJBFRN CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCc2c(N)[nH]c(N)nc2=O)c2cc(F)cc(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029231389 562009287 /nfs/dbraw/zinc/00/92/87/562009287.db2.gz LDXQWLVXFHQGQU-QHCPKHFHSA-N 0 0 673.718 4.614 1 5 KJBFRN CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCc2c(N)[nH]c(N)nc2=O)c2ccc([N+](=O)[O-])c(F)c2F)cc1)C(=O)OC(C)(C)C ZINC000029231395 562009298 /nfs/dbraw/zinc/00/92/98/562009298.db2.gz ICGCDDLXSSTUKM-OAQYLSRUSA-N 0 0 673.718 4.614 1 5 KJBFRN CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCc2c(N)[nH]c(N)nc2=O)c2ccc([N+](=O)[O-])c(F)c2F)cc1)C(=O)OC(C)(C)C ZINC000029231400 562009244 /nfs/dbraw/zinc/00/92/44/562009244.db2.gz ICGCDDLXSSTUKM-NRFANRHFSA-N 0 0 673.718 4.614 1 5 KJBFRN CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCc2c(N)[nH]c(N)nc2=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029238065 562009906 /nfs/dbraw/zinc/00/99/06/562009906.db2.gz WEGKXQBPIFRUHV-HSZRJFAPSA-N 0 0 673.718 4.614 1 5 KJBFRN CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCc2c(N)[nH]c(N)nc2=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029238073 562009941 /nfs/dbraw/zinc/00/99/41/562009941.db2.gz WEGKXQBPIFRUHV-QHCPKHFHSA-N 0 0 673.718 4.614 1 5 KJBFRN CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCCc2c(N)[nH]c(N)nc2=O)c2cc(F)ccc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029242601 562010307 /nfs/dbraw/zinc/01/03/07/562010307.db2.gz PMQHHOOPOGBXSK-XMMPIXPASA-N 0 0 669.755 4.865 1 5 KJBFRN CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCCc2c(N)[nH]c(N)nc2=O)c2cc(F)ccc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029242608 562010338 /nfs/dbraw/zinc/01/03/38/562010338.db2.gz PMQHHOOPOGBXSK-DEOSSOPVSA-N 0 0 669.755 4.865 1 5 KJBFRN CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCCc2c(N)[nH]c(N)nc2=O)c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029248826 562011012 /nfs/dbraw/zinc/01/10/12/562011012.db2.gz WPPOJRSZRQOPQZ-HSZRJFAPSA-N 0 0 714.752 4.773 1 5 KJBFRN CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCCc2c(N)[nH]c(N)nc2=O)c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029248833 562011030 /nfs/dbraw/zinc/01/10/30/562011030.db2.gz WPPOJRSZRQOPQZ-QHCPKHFHSA-N 0 0 714.752 4.773 1 5 KJBFRN CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCCc2c(N)[nH]c(N)nc2=O)c2ccc([N+](=O)[O-])c(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029249420 562011004 /nfs/dbraw/zinc/01/10/04/562011004.db2.gz XNGQDDITYRSJOE-JOCHJYFZSA-N 0 0 714.752 4.773 1 5 KJBFRN CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCCc2c(N)[nH]c(N)nc2=O)c2ccc([N+](=O)[O-])c(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029249426 562011107 /nfs/dbraw/zinc/01/11/07/562011107.db2.gz XNGQDDITYRSJOE-QFIPXVFZSA-N 0 0 714.752 4.773 1 5 KJBFRN CCOCc1ccc2c(c1)c1c3c(c4c5cc(COCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O ZINC000029309031 562011924 /nfs/dbraw/zinc/01/19/24/562011924.db2.gz CVXZWDPKRAIHOI-KMYQRJGFSA-N 0 0 583.641 4.728 1 5 in-vivo KJBFRN CCSCc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O ZINC000029315956 562012432 /nfs/dbraw/zinc/01/24/32/562012432.db2.gz LYFDGRJCBMWOKJ-RIGQTMPJSA-N 0 0 541.629 4.908 1 5 in-vivo KJBFRN CCSCc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2[C@@]1(C)O[C@@H]5C[C@]1(O)C(=O)OC)C(=O)NC3 ZINC000029316043 562012497 /nfs/dbraw/zinc/01/24/97/562012497.db2.gz UFLRHQRKTYVKGB-RIGQTMPJSA-N 0 0 541.629 4.908 1 5 in-vivo KJBFRN C[C@]12CC[C@@H]3c4ccc(OCCCCn5cnc6c5ncnc6N)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CCC2=O ZINC000029395415 562018401 /nfs/dbraw/zinc/01/84/01/562018401.db2.gz MPRULWUFPBBYKA-BLIPQKGUSA-N 0 0 504.591 4.601 1 5 KJBFRN COc1ccc([N+](=O)[O-])cc1N1CCN(CCN2C(=O)c3cc(I)ccc3[C@@H]2c2ccccc2)CC1 ZINC000029396602 562018720 /nfs/dbraw/zinc/01/87/20/562018720.db2.gz AJADRZYCQRMFGP-SANMLTNESA-N 0 0 598.441 4.575 1 5 KJBFRN COc1ccc([N+](=O)[O-])cc1N1CCN(CCN2C(=O)c3cc(I)ccc3[C@H]2c2ccccc2)CC1 ZINC000029396605 562018748 /nfs/dbraw/zinc/01/87/48/562018748.db2.gz AJADRZYCQRMFGP-AREMUKBSSA-N 0 0 598.441 4.575 1 5 KJBFRN CCOC(=O)c1cc([C@@H](O)c2ccc(Cl)cc2Cl)cn1S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000029559765 562032801 /nfs/dbraw/zinc/03/28/01/562032801.db2.gz XUNHRHXSBUZVTP-LJQANCHMSA-N 0 0 533.773 4.852 1 5 KJBFRN CCOC(=O)c1cc([C@H](O)c2ccc(Cl)cc2Cl)cn1S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000029559768 562032771 /nfs/dbraw/zinc/03/27/71/562032771.db2.gz XUNHRHXSBUZVTP-IBGZPJMESA-N 0 0 533.773 4.852 1 5 KJBFRN CC(=O)O[C@@H]1CO[C@H](n2c3ccccc3c3ccc4c5ccccc5[nH]c4c32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000031895846 562036564 /nfs/dbraw/zinc/03/65/64/562036564.db2.gz IEETTZJIVHLYRY-MBOHLOIDSA-N 0 0 514.534 4.753 1 5 KJBFRN O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccc([N+](=O)[O-])cc3)nc12)C(c1ccccc1)c1ccccc1 ZINC000034621325 562039252 /nfs/dbraw/zinc/03/92/52/562039252.db2.gz HPSBXFMFCLRLTO-UHFFFAOYSA-N 0 0 516.517 4.712 1 5 KJBFRN O=C(Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12)C(c1ccccc1)c1ccccc1 ZINC000034800786 562041010 /nfs/dbraw/zinc/04/10/10/562041010.db2.gz CWZZNUIDUXUNFR-UHFFFAOYSA-N 0 0 516.517 4.712 1 5 KJBFRN COc1ccc(-n2nc3c(NC(=O)C(c4ccccc4)c4ccccc4)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1 ZINC000034800787 562040995 /nfs/dbraw/zinc/04/09/95/562040995.db2.gz NYQXAUGPKPPXNS-UHFFFAOYSA-N 0 0 546.543 4.721 1 5 KJBFRN COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)C(C)C)cc1 ZINC000035171802 562044860 /nfs/dbraw/zinc/04/48/60/562044860.db2.gz AQKUKHUIXANBIO-UHFFFAOYSA-N 0 0 507.591 4.884 1 5 KJBFRN CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(-c3ccc([N+](=O)[O-])cc3)c2)n1 ZINC000036143763 562048259 /nfs/dbraw/zinc/04/82/59/562048259.db2.gz FUEVUGLKWBFQGP-DEOSSOPVSA-N 0 0 537.665 4.950 1 5 KJBFRN C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000036447519 562060812 /nfs/dbraw/zinc/06/08/12/562060812.db2.gz FXKVJCMHBVGXKJ-UHFFFAOYSA-P 0 0 534.612 4.567 1 5 KJBFRN COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2 ZINC000038143384 562063835 /nfs/dbraw/zinc/06/38/35/562063835.db2.gz GIKMSLYWODVLMA-SFHVURJKSA-N 0 0 523.498 4.664 1 5 KJBFRN O=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)O[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 ZINC000038143526 562063915 /nfs/dbraw/zinc/06/39/15/562063915.db2.gz LMLYRRCAJQGLHT-NRFANRHFSA-N 0 0 535.862 4.920 1 5 KJBFRN O=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)O[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 ZINC000038143527 562063930 /nfs/dbraw/zinc/06/39/30/562063930.db2.gz LMLYRRCAJQGLHT-OAQYLSRUSA-N 0 0 535.862 4.920 1 5 KJBFRN COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2 ZINC000038854847 562072435 /nfs/dbraw/zinc/07/24/35/562072435.db2.gz CWBNFXOAJZAGJY-SFHVURJKSA-N 0 0 523.498 4.664 1 5 KJBFRN COc1cc2c3cnc4cc5c(cc4c3n(CCN(CC(F)(F)F)C(C)C)c(=O)c2cc1OC)OCO5 ZINC000040939966 562085741 /nfs/dbraw/zinc/08/57/41/562085741.db2.gz MTECMLYLLDENPR-UHFFFAOYSA-N 0 0 517.504 4.722 1 5 KJBFRN COc1cc(OC)c2c(c1)n(CCC(C)C)c1cc(N3CCN(c4ccccn4)CC3)c(N)cc1c2=O ZINC000040950174 562085927 /nfs/dbraw/zinc/08/59/27/562085927.db2.gz UBMYCVMVUIJRQD-UHFFFAOYSA-N 0 0 501.631 4.522 1 5 KJBFRN O=c1[nH]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccc([N+](=O)[O-])cc1)[C@H]2c1ccc(Cl)cc1 ZINC000040975478 562087167 /nfs/dbraw/zinc/08/71/67/562087167.db2.gz TVSXAGYTXUNTDT-LJQANCHMSA-N 0 0 512.913 4.715 1 5 KJBFRN O=c1[nH]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccc([N+](=O)[O-])cc1)[C@@H]2c1ccc(Cl)cc1 ZINC000040975480 562087178 /nfs/dbraw/zinc/08/71/78/562087178.db2.gz TVSXAGYTXUNTDT-IBGZPJMESA-N 0 0 512.913 4.715 1 5 KJBFRN CCOC(=O)C1=C(C)N(CCCC(=O)NCCn2c(C)c(C(=O)OC)cc2-c2ccccc2)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000042806649 562089831 /nfs/dbraw/zinc/08/98/31/562089831.db2.gz VNXYHFYMZHDZGR-SSEXGKCCSA-N 0 0 631.686 4.658 1 5 KJBFRN CCOC(=O)C1=C(C)N(CCCC(=O)NCCn2c(C)c(C(=O)OC)cc2-c2ccccc2)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000042806656 562089794 /nfs/dbraw/zinc/08/97/94/562089794.db2.gz VNXYHFYMZHDZGR-PMERELPUSA-N 0 0 631.686 4.658 1 5 KJBFRN CS(=O)(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(-c5cccc(C(F)(F)F)c5)no4)CC3)c2[N+](=O)[O-])cc1 ZINC000042807349 562090164 /nfs/dbraw/zinc/09/01/64/562090164.db2.gz JRHLLUIOJYVERA-UHFFFAOYSA-N 0 0 589.556 4.985 1 5 KJBFRN CC(=O)Nc1cc([C@H]2[C@H]([N+](=O)[O-])[C@@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O ZINC000043587306 562650050 /nfs/dbraw/zinc/65/00/50/562650050.db2.gz FHMFQDNNWCBRRK-DCEDVJGZSA-N 0 0 525.403 4.884 1 5 KJBFRN CCS(=O)(=O)Nc1cc([C@H]2[C@H]([N+](=O)[O-])[C@@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O ZINC000043587402 562650022 /nfs/dbraw/zinc/65/00/22/562650022.db2.gz CCKBRXVCUWDPRA-DCEDVJGZSA-N 0 0 575.485 4.687 1 5 KJBFRN COc1ccc2c(c1)Oc1cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc1[C@]21OC(=O)c2ccccc21 ZINC000044053263 562651970 /nfs/dbraw/zinc/65/19/70/562651970.db2.gz QJTNIJQHAREGRR-HHHXNRCGSA-N 0 0 531.498 4.939 1 5 KJBFRN COc1ccc2c(c1)Oc1cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc1[C@@]21OC(=O)c2ccccc21 ZINC000044053266 562651975 /nfs/dbraw/zinc/65/19/75/562651975.db2.gz QJTNIJQHAREGRR-MHZLTWQESA-N 0 0 531.498 4.939 1 5 KJBFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O ZINC000044281029 562652976 /nfs/dbraw/zinc/65/29/76/562652976.db2.gz WOSCKCATHYABJU-QFIPXVFZSA-N 0 0 558.594 4.555 1 5 KJBFRN COC(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O ZINC000044281032 562652988 /nfs/dbraw/zinc/65/29/88/562652988.db2.gz WOSCKCATHYABJU-JOCHJYFZSA-N 0 0 558.594 4.555 1 5 KJBFRN O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000044418042 562657239 /nfs/dbraw/zinc/65/72/39/562657239.db2.gz VGKCBIOLQKGFHJ-UHFFFAOYSA-N 0 0 540.347 4.638 1 5 KJBFRN CCOC(=O)C1=C(C)NC(C=Cc2ccc([N+](=O)[O-])cc2)=C(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000049069446 562664042 /nfs/dbraw/zinc/66/40/42/562664042.db2.gz MXJMATJSMGCGHX-RBNVVWFDSA-N 0 0 507.499 4.558 1 5 KJBFRN CCOC(=O)C1=C(C)NC(C=Cc2ccc([N+](=O)[O-])cc2)=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000049069448 562664016 /nfs/dbraw/zinc/66/40/16/562664016.db2.gz MXJMATJSMGCGHX-UDFXALJUSA-N 0 0 507.499 4.558 1 5 KJBFRN CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1C(=O)c1ccccc1 ZINC000049114764 562664711 /nfs/dbraw/zinc/66/47/11/562664711.db2.gz GLFUHFMSGJNLRI-UHFFFAOYSA-N 0 0 505.490 4.631 1 5 KJBFRN O=C(CCCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000049695356 562670450 /nfs/dbraw/zinc/67/04/50/562670450.db2.gz LFQLOBUDZGJGBE-UHFFFAOYSA-N 0 0 560.486 4.524 1 5 KJBFRN Cn1cc(C(=O)OC[C@H]2CN(Cc3ccc([N+](=O)[O-])cc3)c3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc21 ZINC000049722657 562672318 /nfs/dbraw/zinc/67/23/18/562672318.db2.gz RBGNXJHKDGUQME-XMMPIXPASA-N 0 0 578.629 4.501 1 5 KJBFRN C[C@H](CCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000049759966 562676115 /nfs/dbraw/zinc/67/61/15/562676115.db2.gz PQEPATWTHPDXHK-SWCAWLJVSA-N 0 0 586.770 4.512 1 5 KJBFRN CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc21 ZINC000049777708 562680443 /nfs/dbraw/zinc/68/04/43/562680443.db2.gz RWIDAEOVDBVWDN-ZKBMDCSPSA-N 0 0 604.748 4.779 1 5 KJBFRN COc1cc2oc3c(c(OC)cc(OC)c3S(=O)(=O)NCc3ccc4ccccc4c3)c(=O)c2cc1OC ZINC000049784774 562683775 /nfs/dbraw/zinc/68/37/75/562683775.db2.gz GWOOOBUWHZFONI-UHFFFAOYSA-N 0 0 535.574 4.612 1 5 KJBFRN CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Cl)cc1Cl ZINC000049784978 562683875 /nfs/dbraw/zinc/68/38/75/562683875.db2.gz PLXGPPVMTPLQQX-QVKLTZRHSA-N 0 0 623.578 4.933 1 5 KJBFRN COCCN(CCOC)C(=O)c1cc2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)CC5(C)C)cc4C(=O)N(CCOC)CCOC)CC3(C)C ZINC000049802600 562685862 /nfs/dbraw/zinc/68/58/62/562685862.db2.gz IAWMEPSYBZZULY-UHFFFAOYSA-N 0 0 688.870 4.825 1 5 KJBFRN CCN1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)Cn2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)CC1 ZINC000049841308 562688213 /nfs/dbraw/zinc/68/82/13/562688213.db2.gz YWFWJRSLGATFCD-HHHXNRCGSA-N 0 0 640.744 4.546 1 5 KJBFRN CCN1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)CC1 ZINC000049841309 562688249 /nfs/dbraw/zinc/68/82/49/562688249.db2.gz YWFWJRSLGATFCD-MHZLTWQESA-N 0 0 640.744 4.546 1 5 KJBFRN Cc1nc2ccccc2c2ccc(C[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](Cc3ccc4c5ccccc5nc(C)c4c3)C(=O)[O-])cc12 ZINC000049853532 562688977 /nfs/dbraw/zinc/68/89/77/562688977.db2.gz YVSPNCYMKQCPFX-DITALETJSA-N 0 0 599.691 4.504 1 5 KJBFRN Cc1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1 ZINC000049872134 562689778 /nfs/dbraw/zinc/68/97/78/562689778.db2.gz SPARLNAIEKYKSA-UHFFFAOYSA-N 0 0 523.954 4.801 1 5 KJBFRN Cc1ccc2c(c1)C(=O)N(CCOC(=S)N(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1)C2=O ZINC000049877453 562690146 /nfs/dbraw/zinc/69/01/46/562690146.db2.gz GCVABUMLJGXWNY-UHFFFAOYSA-N 0 0 523.954 4.801 1 5 KJBFRN Cc1cccc2c1C(=O)N(CCOC(=S)N(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1)C2=O ZINC000049877578 562690209 /nfs/dbraw/zinc/69/02/09/562690209.db2.gz IOMXVKKCCDXRLU-UHFFFAOYSA-N 0 0 523.954 4.801 1 5 KJBFRN O=C(c1cccc([N+](=O)[O-])c1)N(C(=S)OCCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 ZINC000049877925 562690368 /nfs/dbraw/zinc/69/03/68/562690368.db2.gz NIWKJEDRGJAEFO-UHFFFAOYSA-N 0 0 523.954 4.883 1 5 KJBFRN O=c1[nH]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccc([N+](=O)[O-])cc1)[C@H]2c1ccc(Br)cc1 ZINC000049881737 562691089 /nfs/dbraw/zinc/69/10/89/562691089.db2.gz XSAOJRVUBPUEJI-LJQANCHMSA-N 0 0 557.364 4.824 1 5 KJBFRN O=c1[nH]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccc([N+](=O)[O-])cc1)[C@@H]2c1ccc(Br)cc1 ZINC000049881738 562691092 /nfs/dbraw/zinc/69/10/92/562691092.db2.gz XSAOJRVUBPUEJI-IBGZPJMESA-N 0 0 557.364 4.824 1 5 KJBFRN C[C@H](CCC(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000049926388 562694718 /nfs/dbraw/zinc/69/47/18/562694718.db2.gz PQEPATWTHPDXHK-GOWXZDIOSA-N 0 0 586.770 4.512 1 5 KJBFRN CC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C(=O)NC1CCCCC1)c1ccc([N+](=O)[O-])cc1)[C@@H](c1ccccc1)C(=O)N2 ZINC000052955730 562695899 /nfs/dbraw/zinc/69/58/99/562695899.db2.gz FTCVZLUSWALWFM-NSOVKSMOSA-N 0 0 569.618 4.879 1 5 KJBFRN CC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C(=O)NC1CCCCC1)c1ccc([N+](=O)[O-])cc1)[C@@H](c1ccccc1)C(=O)N2 ZINC000052955735 562695907 /nfs/dbraw/zinc/69/59/07/562695907.db2.gz FTCVZLUSWALWFM-WUFINQPMSA-N 0 0 569.618 4.879 1 5 KJBFRN CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1 ZINC000058602054 562700847 /nfs/dbraw/zinc/70/08/47/562700847.db2.gz WWGONUOHFVVGEW-DZMJNENTSA-N 0 0 688.851 4.891 1 5 KJBFRN Cc1cccc(-c2c3c(c4n2-c2ccccc2N[C@@H]4c2cccc([N+](=O)[O-])c2F)n(C)c(=O)n(C)c3=O)c1 ZINC000058660815 562701411 /nfs/dbraw/zinc/70/14/11/562701411.db2.gz JVICZIHMMQVVQK-HSZRJFAPSA-N 0 0 511.513 4.566 1 5 KJBFRN COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])CC2 ZINC000064426612 562705144 /nfs/dbraw/zinc/70/51/44/562705144.db2.gz PSBBXIKHHYXTRJ-IBGZPJMESA-N 0 0 572.661 4.678 1 5 KJBFRN CCOC(=O)C1=C(N)Oc2ccc(Sc3nc4cc(OC)ccc4[nH]3)cc2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000064436348 562705184 /nfs/dbraw/zinc/70/51/84/562705184.db2.gz NTLVBXNDIAAERJ-QFIPXVFZSA-N 0 0 518.551 4.889 1 5 KJBFRN CCOC(=O)C1=C(N)Oc2ccc(Sc3nc4cc(OC)ccc4[nH]3)cc2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000064436349 562705165 /nfs/dbraw/zinc/70/51/65/562705165.db2.gz NTLVBXNDIAAERJ-JOCHJYFZSA-N 0 0 518.551 4.889 1 5 KJBFRN CCOC(=O)C1=C(N)Oc2ccc(Sc3nc4cc(OC)ccc4[nH]3)cc2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000064453843 562705703 /nfs/dbraw/zinc/70/57/03/562705703.db2.gz CUTGRNTTWOBKQV-QFIPXVFZSA-N 0 0 518.551 4.889 1 5 KJBFRN CCOC(=O)C1=C(N)Oc2ccc(Sc3nc4cc(OC)ccc4[nH]3)cc2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000064453846 562705708 /nfs/dbraw/zinc/70/57/08/562705708.db2.gz CUTGRNTTWOBKQV-JOCHJYFZSA-N 0 0 518.551 4.889 1 5 KJBFRN Cc1cccc(-c2c3c(c4n2-c2ccccc2N[C@H]4c2cccc([N+](=O)[O-])c2F)n(C)c(=O)n(C)c3=O)c1 ZINC000064479709 562705886 /nfs/dbraw/zinc/70/58/86/562705886.db2.gz JVICZIHMMQVVQK-QHCPKHFHSA-N 0 0 511.513 4.566 1 5 KJBFRN COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccccc2Cl)CN(C)[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000064573191 562708689 /nfs/dbraw/zinc/70/86/89/562708689.db2.gz JIRMJXZEKAMOEK-ANFLZCCJSA-N 0 0 533.968 4.567 1 5 KJBFRN COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2Cl)CN(C)[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000064573192 562708662 /nfs/dbraw/zinc/70/86/62/562708662.db2.gz JIRMJXZEKAMOEK-IIZLTXOPSA-N 0 0 533.968 4.567 1 5 KJBFRN COc1ccc(CNC(=O)CSc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3s2)cc1 ZINC000066073958 562709574 /nfs/dbraw/zinc/70/95/74/562709574.db2.gz HAWYYZHORAMTRX-UHFFFAOYSA-N 0 0 508.581 4.874 1 5 KJBFRN Nc1ccc(C(=O)c2ccc(Nc3nc(N)nc(OCc4cc(Br)cs4)c3[N+](=O)[O-])cc2)cc1 ZINC000066074622 562709898 /nfs/dbraw/zinc/70/98/98/562709898.db2.gz IGZYFNYVXLBLIX-UHFFFAOYSA-N 0 0 541.387 4.927 1 5 KJBFRN COC1(c2cccc(CN(c3ccc([N+](=O)[O-])cc3OCc3ccccc3)S(C)(=O)=O)c2)CCOCC1 ZINC000066105005 562711806 /nfs/dbraw/zinc/71/18/06/562711806.db2.gz GGPMFHZDIZOOTM-UHFFFAOYSA-N 0 0 526.611 4.792 1 5 KJBFRN O=C1Nc2ccc([N+](=O)[O-])cc2[C@]12N1CSC[C@H]1[C@H](c1ccccc1Cl)[C@]21Cc2ccccc2C1=O ZINC000066252067 562714639 /nfs/dbraw/zinc/71/46/39/562714639.db2.gz VQBDKJMMUASDLQ-ZCUSHOGSSA-N 0 0 517.994 4.993 1 5 KJBFRN O=C1Nc2ccc(Cl)cc2[C@]12N1CSC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)[C@]21Cc2ccccc2C1=O ZINC000066252325 562714714 /nfs/dbraw/zinc/71/47/14/562714714.db2.gz BBHCUHHPCRRURB-ZCUSHOGSSA-N 0 0 517.994 4.993 1 5 KJBFRN O=C1Nc2ccc([N+](=O)[O-])cc2[C@]12N1CSC[C@H]1[C@H](c1ccc(Cl)cc1)[C@]21Cc2ccccc2C1=O ZINC000066260089 562715423 /nfs/dbraw/zinc/71/54/23/562715423.db2.gz BFGXAPSPKXHHPS-ZCUSHOGSSA-N 0 0 517.994 4.993 1 5 KJBFRN O=C1COc2c([N+](=O)[O-])cc(Cl)cc2N1Cc1nnc(-c2ccc(C(F)(F)F)cn2)n1CCC(F)(F)F ZINC000071410655 562720147 /nfs/dbraw/zinc/72/01/47/562720147.db2.gz UOSRJAOUANPBAN-UHFFFAOYSA-N 0 0 550.803 4.799 1 5 KJBFRN O=[N+]([O-])c1ccc2nc(N3CCN(c4ccc(F)cc4F)CC3)c(N3CCN(c4ccc(F)cc4F)CC3)nc2c1 ZINC000072107044 562721177 /nfs/dbraw/zinc/72/11/77/562721177.db2.gz MVGOYAYRFFFTBU-UHFFFAOYSA-N 0 0 567.547 4.748 1 5 KJBFRN COc1ccc(CCNc2nc3ccc([N+](=O)[O-])cc3nc2NCCc2ccc(OC)c(OC)c2)cc1OC ZINC000072108812 562721523 /nfs/dbraw/zinc/72/15/23/562721523.db2.gz MMFCYZYHPOAVMR-UHFFFAOYSA-N 0 0 533.585 4.882 1 5 KJBFRN NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cc(=O)c3cc([N+](=O)[O-])c(NCc4ccccc4)cc3o2)cc1 ZINC000072110273 562721772 /nfs/dbraw/zinc/72/17/72/562721772.db2.gz VOYJIYILYGEZDR-SANMLTNESA-N 0 0 562.582 4.807 1 5 KJBFRN Cc1ccc([C@H]2Oc3cc([N+](=O)[O-])c(Cl)cc3-n3c(-c4ccccc4)c4c(c32)n(C)c(=O)n(C)c4=O)o1 ZINC000072119650 562723826 /nfs/dbraw/zinc/72/38/26/562723826.db2.gz DPJNZDUVKPRIQR-XMMPIXPASA-N 0 0 518.913 4.640 1 5 KJBFRN Cc1ccc([C@@H]2Oc3cc([N+](=O)[O-])c(Cl)cc3-n3c(-c4ccccc4)c4c(c32)n(C)c(=O)n(C)c4=O)o1 ZINC000072119651 562723815 /nfs/dbraw/zinc/72/38/15/562723815.db2.gz DPJNZDUVKPRIQR-DEOSSOPVSA-N 0 0 518.913 4.640 1 5 KJBFRN O=[N+]([O-])c1cccc(/C=C/S(=O)(=O)Nc2cccc(OCc3cn(Cc4cc5ccccc5[nH]4)nn3)c2)c1 ZINC000072141248 562729341 /nfs/dbraw/zinc/72/93/41/562729341.db2.gz OIDAKDQOMKBOIG-VAWYXSNFSA-N 0 0 530.566 4.708 1 5 KJBFRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1 ZINC000072173315 562730921 /nfs/dbraw/zinc/73/09/21/562730921.db2.gz VGZYMUSDQOXQKA-UZGAGFRRSA-N 0 0 657.600 4.845 1 5 KJBFRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1 ZINC000072173316 562730925 /nfs/dbraw/zinc/73/09/25/562730925.db2.gz VGZYMUSDQOXQKA-OBBFJSJASA-N 0 0 657.600 4.845 1 5 KJBFRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1 ZINC000072173346 562730896 /nfs/dbraw/zinc/73/08/96/562730896.db2.gz QDEMSHCOEKEEPQ-RLDRVVDPSA-N 0 0 657.600 4.845 1 5 KJBFRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1 ZINC000072173347 562730950 /nfs/dbraw/zinc/73/09/50/562730950.db2.gz QDEMSHCOEKEEPQ-ZKBJDZFASA-N 0 0 657.600 4.845 1 5 KJBFRN O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1 ZINC000072173524 562731019 /nfs/dbraw/zinc/73/10/19/562731019.db2.gz VHOFTJMURJVSIJ-RXJWUWLLSA-N 0 0 657.600 4.845 1 5 KJBFRN O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1 ZINC000072173525 562731021 /nfs/dbraw/zinc/73/10/21/562731021.db2.gz VHOFTJMURJVSIJ-PJCMVOJSSA-N 0 0 657.600 4.845 1 5 KJBFRN O=[N+]([O-])c1cccc(/C=C/S(=O)(=O)Nc2cccc(OCc3cn(Cc4nc5ccccc5s4)nn3)c2)c1 ZINC000072180626 562732577 /nfs/dbraw/zinc/73/25/77/562732577.db2.gz PATBTVKDGDUOLG-VAWYXSNFSA-N 0 0 548.606 4.836 1 5 KJBFRN Clc1cc(OCCN2CCOCC2)ccc1Nc1nc2c(-c3nc[nH]n3)cccc2c2cnccc21 ZINC000073160850 562734091 /nfs/dbraw/zinc/73/40/91/562734091.db2.gz SHYCQJRIHDQKDV-UHFFFAOYSA-N 0 0 501.978 4.676 1 5 KJBFRN O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@H](O)CN1CC[N+]([O-])(c2ccc(Cl)cc2)CC1 ZINC000073163388 562734206 /nfs/dbraw/zinc/73/42/06/562734206.db2.gz PCXBXAVUQIICFX-RUZDIDTESA-N 0 0 513.009 4.855 1 5 KJBFRN O=C(CCc1ccccc1)c1cc(F)ccc1OC[C@@H](O)CN1CC[N+]([O-])(c2ccc(Cl)cc2)CC1 ZINC000073163390 562734226 /nfs/dbraw/zinc/73/42/26/562734226.db2.gz PCXBXAVUQIICFX-VWLOTQADSA-N 0 0 513.009 4.855 1 5 KJBFRN Cc1ccc(-c2nn3c(SCC(=O)NC4C5CC6CC(C5)CC4C6)nc4ccccc4c3nc2=O)cc1 ZINC000073165509 562734450 /nfs/dbraw/zinc/73/44/50/562734450.db2.gz GYIKXIUDRUIRDS-UHFFFAOYSA-N 0 0 511.651 4.646 1 5 KJBFRN COc1ccc([C@@H]2[C@@H]3Cc4cc(OC)c(OC)cc4C3=NN2C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000073168549 562734682 /nfs/dbraw/zinc/73/46/82/562734682.db2.gz VSRBMHXKTLXSEB-FQRUVTKNSA-N 0 0 518.526 4.795 1 5 KJBFRN COc1ccc([C@H]2[C@@H]3Cc4cc(OC)c(OC)cc4C3=NN2C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000073168551 562734680 /nfs/dbraw/zinc/73/46/80/562734680.db2.gz VSRBMHXKTLXSEB-IBVKSMDESA-N 0 0 518.526 4.795 1 5 KJBFRN COc1ccc([C@@H]2[C@H]3Cc4cc(OC)c(OC)cc4C3=NN2C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000073168553 562734715 /nfs/dbraw/zinc/73/47/15/562734715.db2.gz VSRBMHXKTLXSEB-RXFWQSSRSA-N 0 0 518.526 4.795 1 5 KJBFRN COc1ccc([C@H]2[C@H]3Cc4cc(OC)c(OC)cc4C3=NN2C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000073168555 562734711 /nfs/dbraw/zinc/73/47/11/562734711.db2.gz VSRBMHXKTLXSEB-FNZWTVRRSA-N 0 0 518.526 4.795 1 5 KJBFRN O=c1c2cc(I)ccc2nc(Sc2ncccc2[N+](=O)[O-])n1Cc1ccccc1 ZINC000073224589 562736710 /nfs/dbraw/zinc/73/67/10/562736710.db2.gz LNIDLTSIBCUZQB-UHFFFAOYSA-N 0 0 516.320 4.504 1 5 KJBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccccc2O)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1 ZINC000073242830 562736950 /nfs/dbraw/zinc/73/69/50/562736950.db2.gz GAEAEBKMNAJNMJ-UHFFFAOYSA-N 0 0 529.509 4.721 1 5 KJBFRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000073243011 562736999 /nfs/dbraw/zinc/73/69/99/562736999.db2.gz WBKIEXXYWOAONG-LZWSPWQCSA-N 0 0 507.537 4.837 1 5 KJBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1 ZINC000073330791 562738170 /nfs/dbraw/zinc/73/81/70/562738170.db2.gz DOZNTYBHQGVLNT-UHFFFAOYSA-N 0 0 558.507 4.923 1 5 KJBFRN O=C(COc1ccc(Br)cc1Br)N1N=C(c2ccc([N+](=O)[O-])o2)C[C@@]1(O)c1ccccc1 ZINC000073369630 562738376 /nfs/dbraw/zinc/73/83/76/562738376.db2.gz VTSGAKSXJRYNQN-OAQYLSRUSA-N 0 0 565.174 4.574 1 5 KJBFRN O=c1/c(=C/c2ccc([N+](=O)[O-])o2)sc2n1[C@@H](c1ccc3c(c1)OCO3)C=C(c1cc(F)c(Cl)cc1Cl)N=2 ZINC000073405330 562738691 /nfs/dbraw/zinc/73/86/91/562738691.db2.gz VGJKKOWTTJWXDL-JYFLPCGMSA-N 0 0 560.346 4.678 1 5 KJBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=S)N1 ZINC000084632574 562745569 /nfs/dbraw/zinc/74/55/69/562745569.db2.gz GMOIPGLLWLNERS-VWLOTQADSA-N 0 0 510.579 4.879 1 5 KJBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=S)N1 ZINC000084632576 562745579 /nfs/dbraw/zinc/74/55/79/562745579.db2.gz GMOIPGLLWLNERS-RUZDIDTESA-N 0 0 510.579 4.879 1 5 KJBFRN CN(Cc1cccc(F)c1)C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F ZINC000084688022 562749056 /nfs/dbraw/zinc/74/90/56/562749056.db2.gz VDRPYFBBLBGDEM-UHFFFAOYSA-N 0 0 517.482 4.552 1 5 KJBFRN C[C@@H]1Cc2ccccc2N1C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F ZINC000084689787 562749409 /nfs/dbraw/zinc/74/94/09/562749409.db2.gz MMLDRBOVCKDBGS-LLVKDONJSA-N 0 0 511.503 4.732 1 5 KJBFRN C[C@H]1Cc2ccccc2N1C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F ZINC000084689788 562749379 /nfs/dbraw/zinc/74/93/79/562749379.db2.gz MMLDRBOVCKDBGS-NSHDSACASA-N 0 0 511.503 4.732 1 5 KJBFRN CN(Cc1ccccc1F)C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F ZINC000084689790 562749373 /nfs/dbraw/zinc/74/93/73/562749373.db2.gz IHFHAQSESDTDBV-UHFFFAOYSA-N 0 0 517.482 4.552 1 5 KJBFRN COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCNc1ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c13)C(=O)OC2 ZINC000084709912 562750379 /nfs/dbraw/zinc/75/03/79/562750379.db2.gz CJGGFDBXQJMDPK-CAOOACKPSA-N 0 0 600.628 4.780 1 5 KJBFRN COc1cc2c(=O)oc3c(OC)c(-c4cc5c(=O)oc6c7c(cc8c(=O)oc(c4OC)c5c86)OCO7)cc4c(=O)oc(c1OC)c2c43 ZINC000095485956 565174107 /nfs/dbraw/zinc/17/41/07/565174107.db2.gz KTWROYHQGKXSKB-UHFFFAOYSA-N 0 0 638.493 4.724 1 5 biogenic,in-vitro KJBFRN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)c6cc([N+](=O)[O-])cc([N+](=O)[O-])c6)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 ZINC000095537500 562754411 /nfs/dbraw/zinc/75/44/11/562754411.db2.gz OJLQSNWIVKAGGY-UKMSFHQZSA-N 0 0 769.889 4.792 1 5 KJBFRN CCC(CC)OC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(CC)CC ZINC000095541736 562756279 /nfs/dbraw/zinc/75/62/79/562756279.db2.gz RKZZZTRIJWEZHL-RRPNLBNLSA-N 0 0 747.824 4.735 1 5 KJBFRN CCC(CC)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(CC)CC ZINC000095541737 562756332 /nfs/dbraw/zinc/75/63/32/562756332.db2.gz RKZZZTRIJWEZHL-SVBPBHIXSA-N 0 0 747.824 4.735 1 5 KJBFRN CCC(CC)OC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OC(CC)CC ZINC000095541738 562756328 /nfs/dbraw/zinc/75/63/28/562756328.db2.gz RKZZZTRIJWEZHL-KAYWLYCHSA-N 0 0 747.824 4.735 1 5 KJBFRN CCC(CC)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OC(CC)CC ZINC000095541739 562756343 /nfs/dbraw/zinc/75/63/43/562756343.db2.gz RKZZZTRIJWEZHL-SXOMAYOGSA-N 0 0 747.824 4.735 1 5 KJBFRN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)c6cccc([N+](=O)[O-])c6)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 ZINC000095543404 562757222 /nfs/dbraw/zinc/75/72/22/562757222.db2.gz YQWGFIYNYFYBQJ-AHCVBTFASA-N 0 0 724.892 4.884 1 5 KJBFRN O=C(CCN1CCOCC1)Nc1ccc(NC(=O)c2cccc3c(=O)c4cccc(C(=O)Nc5ccc(NC(=O)CCN6CCOCC6)cc5)c4[nH]c23)cc1 ZINC000095543528 562757338 /nfs/dbraw/zinc/75/73/38/562757338.db2.gz LWHACTWEBUGWHF-UHFFFAOYSA-N 0 0 745.837 4.508 1 5 KJBFRN NS(=O)(=O)c1ccc(-n2nc(Nc3ccc([N+](=O)[O-])cc3)c3c2nc(Nc2ccccc2)n(-c2ccccc2)c3=O)cc1 ZINC000095574875 562770133 /nfs/dbraw/zinc/77/01/33/562770133.db2.gz PKTFCIFQVLPAFW-UHFFFAOYSA-N 0 0 594.613 4.614 1 5 KJBFRN O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccccc2OCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000095585259 562773558 /nfs/dbraw/zinc/77/35/58/562773558.db2.gz OCWWVMAUIWNARR-UHFFFAOYSA-N 0 0 560.695 4.541 1 5 KJBFRN O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccccc2OCc2ccccc2[N+](=O)[O-])CC1 ZINC000095585884 562773751 /nfs/dbraw/zinc/77/37/51/562773751.db2.gz OQNSHWIIPROCAB-UHFFFAOYSA-N 0 0 560.695 4.541 1 5 KJBFRN CC(C)(C)n1nnnc1[C@H](NCCNc1ccnc2cc(Cl)ccc21)c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 ZINC000095590262 562775217 /nfs/dbraw/zinc/77/52/17/562775217.db2.gz DRNDJPCKZDMODY-WXVAWEFUSA-N 0 0 633.113 4.503 1 5 KJBFRN CC(C)(C)n1nnnc1[C@@H](NCCNc1ccnc2cc(Cl)ccc21)c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 ZINC000095590263 562775231 /nfs/dbraw/zinc/77/52/31/562775231.db2.gz DRNDJPCKZDMODY-CUNXSJBXSA-N 0 0 633.113 4.503 1 5 KJBFRN CC(C)(C)n1nnnc1[C@H](NCCCNc1ccnc2cc(Cl)ccc21)c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 ZINC000095590678 562775299 /nfs/dbraw/zinc/77/52/99/562775299.db2.gz SNGUPXVBRMILDQ-NEKDWFFYSA-N 0 0 647.140 4.893 1 5 KJBFRN CC(C)(C)n1nnnc1[C@@H](NCCCNc1ccnc2cc(Cl)ccc21)c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 ZINC000095590679 562775359 /nfs/dbraw/zinc/77/53/59/562775359.db2.gz SNGUPXVBRMILDQ-FIPFOOKPSA-N 0 0 647.140 4.893 1 5 KJBFRN CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O ZINC000095591279 562775564 /nfs/dbraw/zinc/77/55/64/562775564.db2.gz DHWSEXMNXLGQJB-HRSZXCBJSA-N 0 0 690.702 4.957 1 5 KJBFRN COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)NCc4ccc([N+](=O)[O-])cc4)sc3c2)cc1 ZINC000095591614 562775701 /nfs/dbraw/zinc/77/57/01/562775701.db2.gz VOYDZWDOCBTRGG-UHFFFAOYSA-N 0 0 508.581 4.874 1 5 KJBFRN O=c1c2ccc(Cl)cc2oc2c(OC[C@@H](O)CN3CCN(C/C=C/c4ccccc4)CC3)cccc12 ZINC000095596684 562777078 /nfs/dbraw/zinc/77/70/78/562777078.db2.gz UUCGIPVDEXXKQY-GPVJQRHHSA-N 0 0 505.014 4.670 1 5 KJBFRN O=c1c2ccc(Cl)cc2oc2c(OC[C@H](O)CN3CCN(C/C=C/c4ccccc4)CC3)cccc12 ZINC000095596685 562777089 /nfs/dbraw/zinc/77/70/89/562777089.db2.gz UUCGIPVDEXXKQY-NPOAWEEOSA-N 0 0 505.014 4.670 1 5 KJBFRN O=C(C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000095606624 562782253 /nfs/dbraw/zinc/78/22/53/562782253.db2.gz FCKXGFANXSHGAW-DTXPUJKBSA-N 0 0 737.553 4.593 1 5 KJBFRN O=C(C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N[C@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000095606625 562782244 /nfs/dbraw/zinc/78/22/44/562782244.db2.gz FCKXGFANXSHGAW-NGDRWEMDSA-N 0 0 737.553 4.593 1 5 KJBFRN CCC[C@H](C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)CCC ZINC000095610725 562784591 /nfs/dbraw/zinc/78/45/91/562784591.db2.gz NMABHUNJOZPZQK-ZCUSHOGSSA-N 0 0 747.824 4.735 1 5 KJBFRN CCCCCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCCCC ZINC000095610876 562784674 /nfs/dbraw/zinc/78/46/74/562784674.db2.gz OZFKODKPEOJAQH-RRPNLBNLSA-N 0 0 747.824 4.738 1 5 KJBFRN CCCCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCCCC ZINC000095610877 562784683 /nfs/dbraw/zinc/78/46/83/562784683.db2.gz OZFKODKPEOJAQH-SVBPBHIXSA-N 0 0 747.824 4.738 1 5 KJBFRN CCCCCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCCCCC ZINC000095610878 562784686 /nfs/dbraw/zinc/78/46/86/562784686.db2.gz OZFKODKPEOJAQH-KAYWLYCHSA-N 0 0 747.824 4.738 1 5 KJBFRN CCCCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCCCCC ZINC000095610879 562784652 /nfs/dbraw/zinc/78/46/52/562784652.db2.gz OZFKODKPEOJAQH-SXOMAYOGSA-N 0 0 747.824 4.738 1 5 KJBFRN NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCCCCCS(=O)(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000095615278 562787204 /nfs/dbraw/zinc/78/72/04/562787204.db2.gz CSHWCGNIXJHXMY-YLJLSDLWSA-N 0 0 779.957 4.646 1 5 KJBFRN CC[C@@]1(C[C@@](O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2c([N+](=O)[O-])cccc21 ZINC000096236945 562792774 /nfs/dbraw/zinc/79/27/74/562792774.db2.gz QPIVWEONKJJPRQ-BJKOFHAPSA-N 0 0 519.476 4.711 1 5 KJBFRN CC[C@]1(C[C@](O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2c([N+](=O)[O-])cccc21 ZINC000096236946 562792775 /nfs/dbraw/zinc/79/27/75/562792775.db2.gz QPIVWEONKJJPRQ-RPWUZVMVSA-N 0 0 519.476 4.711 1 5 KJBFRN CC[C@@]1(C[C@](O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2c([N+](=O)[O-])cccc21 ZINC000096236947 562792781 /nfs/dbraw/zinc/79/27/81/562792781.db2.gz QPIVWEONKJJPRQ-ZEQRLZLVSA-N 0 0 519.476 4.711 1 5 KJBFRN Cc1c(F)cccc1S(=O)(=O)n1c(COc2ccc([N+](=O)[O-])cc2)nc2cc(Br)ccc21 ZINC000096913971 562800656 /nfs/dbraw/zinc/80/06/56/562800656.db2.gz MVXBYWJXLSBEOX-UHFFFAOYSA-N 0 0 520.336 4.971 1 5 KJBFRN COc1ccc(S(=O)(=O)n2c(COc3ccc([N+](=O)[O-])cc3)nc3cc(Br)ccc32)c(OC)c1 ZINC000096913973 562800608 /nfs/dbraw/zinc/80/06/08/562800608.db2.gz MIUDHEJKVJUUPR-UHFFFAOYSA-N 0 0 548.371 4.540 1 5 KJBFRN Cc1cccc(S(=O)(=O)n2c(COc3ccc([N+](=O)[O-])cc3)nc3cc(Br)ccc32)c1 ZINC000096913974 562800660 /nfs/dbraw/zinc/80/06/60/562800660.db2.gz AGBABIXMBLSVHO-UHFFFAOYSA-N 0 0 502.346 4.831 1 5 KJBFRN COc1ccc(OC)c(S(=O)(=O)n2c(COc3ccc([N+](=O)[O-])cc3)nc3ccc(Br)cc32)c1 ZINC000096913975 562800707 /nfs/dbraw/zinc/80/07/07/562800707.db2.gz UNXMTKHJQYDJBV-UHFFFAOYSA-N 0 0 548.371 4.540 1 5 KJBFRN O=[N+]([O-])c1ccc(OCc2nc3ccc(Br)cc3n2S(=O)(=O)c2cc(F)ccc2F)cc1 ZINC000096914504 562800790 /nfs/dbraw/zinc/80/07/90/562800790.db2.gz CVBSAFPULPUGGM-UHFFFAOYSA-N 0 0 524.299 4.801 1 5 KJBFRN Cc1c(F)cccc1S(=O)(=O)n1c(COc2ccc([N+](=O)[O-])cc2)nc2ccc(Br)cc21 ZINC000096914509 562800783 /nfs/dbraw/zinc/80/07/83/562800783.db2.gz KVPZWJVLBMJSIH-UHFFFAOYSA-N 0 0 520.336 4.971 1 5 KJBFRN COc1ccc(S(=O)(=O)n2c(COc3ccc([N+](=O)[O-])cc3)nc3ccc(Br)cc32)c(OC)c1 ZINC000096914511 562800774 /nfs/dbraw/zinc/80/07/74/562800774.db2.gz CHFPWXNRLUPZLZ-UHFFFAOYSA-N 0 0 548.371 4.540 1 5 KJBFRN Cc1cccc(S(=O)(=O)n2c(COc3ccc([N+](=O)[O-])cc3)nc3ccc(Br)cc32)c1 ZINC000096914512 562800798 /nfs/dbraw/zinc/80/07/98/562800798.db2.gz YBWTVOCSQBBEPH-UHFFFAOYSA-N 0 0 502.346 4.831 1 5 KJBFRN COc1ccc(OC)c(S(=O)(=O)n2c(COc3ccc([N+](=O)[O-])cc3)nc3cc(Br)ccc32)c1 ZINC000096914514 562800795 /nfs/dbraw/zinc/80/07/95/562800795.db2.gz JQSVITJMVKIKDH-UHFFFAOYSA-N 0 0 548.371 4.540 1 5 KJBFRN O=[N+]([O-])c1ccc(OCc2nc3cc(Br)ccc3n2S(=O)(=O)c2cc(F)ccc2F)cc1 ZINC000096914515 562800781 /nfs/dbraw/zinc/80/07/81/562800781.db2.gz IHNGGSPVEAQLDY-UHFFFAOYSA-N 0 0 524.299 4.801 1 5 KJBFRN O=[N+]([O-])c1ccc(-c2nn3c(nnc3-c3cccc(-c4nnc5sc(-c6ccc([N+](=O)[O-])cc6)nn54)n3)s2)cc1 ZINC000096930300 562803210 /nfs/dbraw/zinc/80/32/10/562803210.db2.gz DLENZTSLECPFCW-UHFFFAOYSA-N 0 0 569.548 4.564 1 5 KJBFRN O=[N+]([O-])c1cccc(-c2nn3c(nnc3-c3cccc(-c4nnc5sc(-c6cccc([N+](=O)[O-])c6)nn54)n3)s2)c1 ZINC000096930302 562803191 /nfs/dbraw/zinc/80/31/91/562803191.db2.gz LSVHHMZCJAIRLS-UHFFFAOYSA-N 0 0 569.548 4.564 1 5 KJBFRN CC1=C(C(=O)NCCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@H](c2ccccc2)N2c3ccccc3SC2=N1 ZINC000096932856 562803542 /nfs/dbraw/zinc/80/35/42/562803542.db2.gz XQLHOTCTRFNNKI-LJAQVGFWSA-N 0 0 582.686 4.747 1 5 KJBFRN CC1=C(C(=O)NCCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@@H](c2ccccc2)N2c3ccccc3SC2=N1 ZINC000096932857 562803519 /nfs/dbraw/zinc/80/35/19/562803519.db2.gz XQLHOTCTRFNNKI-GDLZYMKVSA-N 0 0 582.686 4.747 1 5 KJBFRN COc1ccc(Cl)cc1C(=O)Nc1ccc(C2=NN(CN3CCOCC3)[C@H](c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000096934176 562803788 /nfs/dbraw/zinc/80/37/88/562803788.db2.gz BCWVMGJRYRACRX-SANMLTNESA-N 0 0 550.015 4.950 1 5 KJBFRN COc1ccc(Cl)cc1C(=O)Nc1ccc(C2=NN(CN3CCOCC3)[C@@H](c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000096934177 562803795 /nfs/dbraw/zinc/80/37/95/562803795.db2.gz BCWVMGJRYRACRX-AREMUKBSSA-N 0 0 550.015 4.950 1 5 KJBFRN Cc1csc(NC(=O)C2=C(C)NC(C)=C(C(=O)Nc3nc(C)cs3)C2c2ccccc2[N+](=O)[O-])n1 ZINC000096937955 562804379 /nfs/dbraw/zinc/80/43/79/562804379.db2.gz IVXCNRHTQLUUGE-UHFFFAOYSA-N 0 0 510.601 4.637 1 5 KJBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(S(=O)(=O)N5CCN(c6ccc([N+](=O)[O-])cc6)CC5)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000096938872 562804580 /nfs/dbraw/zinc/80/45/80/562804580.db2.gz FNYAMZWQHFWRIJ-ZHDMNIQSSA-N 0 0 744.779 4.645 1 5 KJBFRN Cc1csc(NC(=O)C2=C(C)NC(C)=C(C(=O)Nc3nc(C)cs3)C2c2ccc([N+](=O)[O-])cc2)n1 ZINC000096940465 562804977 /nfs/dbraw/zinc/80/49/77/562804977.db2.gz XWAJPVODLLDVJM-UHFFFAOYSA-N 0 0 510.601 4.637 1 5 KJBFRN COc1ccc([C@@H]2CC(c3ccc(OCc4cn(Cc5ccc([N+](=O)[O-])cc5)nn4)cc3)=NN2C(C)=O)cc1OC ZINC000098081854 562805135 /nfs/dbraw/zinc/80/51/35/562805135.db2.gz FTAJVPLDTDAGFD-MHZLTWQESA-N 0 0 556.579 4.528 1 5 KJBFRN COc1ccc([C@H]2CC(c3ccc(OCc4cn(Cc5ccc([N+](=O)[O-])cc5)nn4)cc3)=NN2C(C)=O)cc1OC ZINC000098081855 562805133 /nfs/dbraw/zinc/80/51/33/562805133.db2.gz FTAJVPLDTDAGFD-HHHXNRCGSA-N 0 0 556.579 4.528 1 5 KJBFRN COc1cc([C@@H]2CC(c3ccccc3)=NN2C(C)=O)ccc1OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 ZINC000098081856 562805146 /nfs/dbraw/zinc/80/51/46/562805146.db2.gz VIDYREXSIRGNCM-SANMLTNESA-N 0 0 526.553 4.520 1 5 KJBFRN COc1cc([C@H]2CC(c3ccccc3)=NN2C(C)=O)ccc1OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 ZINC000098081857 562805136 /nfs/dbraw/zinc/80/51/36/562805136.db2.gz VIDYREXSIRGNCM-AREMUKBSSA-N 0 0 526.553 4.520 1 5 KJBFRN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])c([N-]c2ncc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1Cl ZINC000098081895 562805131 /nfs/dbraw/zinc/80/51/31/562805131.db2.gz AKPPCQWEZACMAB-UHFFFAOYSA-N 0 0 532.284 4.998 1 5 KJBFRN CN1CCN(c2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccccc3[N+](=O)[O-])s2)CC1 ZINC000098082537 562805272 /nfs/dbraw/zinc/80/52/72/562805272.db2.gz PMWWIYBUKKHRNO-UHFFFAOYSA-N 0 0 524.606 4.836 1 5 KJBFRN COc1ccc(C2=NN(C(C)=O)[C@H](c3ccc(OCc4cn(Cc5ccc([N+](=O)[O-])cc5)nn4)c(OC)c3)C2)cc1 ZINC000098082589 562805318 /nfs/dbraw/zinc/80/53/18/562805318.db2.gz FSAHGVVTZORJBF-MHZLTWQESA-N 0 0 556.579 4.528 1 5 KJBFRN COc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc(OCc4cn(Cc5ccc([N+](=O)[O-])cc5)nn4)c(OC)c3)C2)cc1 ZINC000098082590 562805308 /nfs/dbraw/zinc/80/53/08/562805308.db2.gz FSAHGVVTZORJBF-HHHXNRCGSA-N 0 0 556.579 4.528 1 5 KJBFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(Cl)cc2)n2c(=O)/c(=C\c3ccccc3[N+](=O)[O-])sc2=N1 ZINC000098082813 562805338 /nfs/dbraw/zinc/80/53/38/562805338.db2.gz BWHJXBLEFZDFMP-XPCGLTFESA-N 0 0 548.983 4.575 1 5 KJBFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(Cl)cc2)n2c(=O)/c(=C\c3ccccc3[N+](=O)[O-])sc2=N1 ZINC000098082814 562805360 /nfs/dbraw/zinc/80/53/60/562805360.db2.gz BWHJXBLEFZDFMP-MGSPXPDISA-N 0 0 548.983 4.575 1 5 KJBFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2c(=O)/c(=C\c3ccc(Cl)cc3)sc2=N1 ZINC000098083354 562805402 /nfs/dbraw/zinc/80/54/02/562805402.db2.gz ATHLJBZAEAXCOB-XPCGLTFESA-N 0 0 548.983 4.575 1 5 KJBFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2c(=O)/c(=C\c3ccc(Cl)cc3)sc2=N1 ZINC000098083355 562805405 /nfs/dbraw/zinc/80/54/05/562805405.db2.gz ATHLJBZAEAXCOB-MGSPXPDISA-N 0 0 548.983 4.575 1 5 KJBFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2c(=O)/c(=C\c3ccccc3Cl)sc2=N1 ZINC000098083361 562805433 /nfs/dbraw/zinc/80/54/33/562805433.db2.gz BFWRJVSGOBBDFH-XPCGLTFESA-N 0 0 548.983 4.575 1 5 KJBFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2c(=O)/c(=C\c3ccccc3Cl)sc2=N1 ZINC000098083362 562805403 /nfs/dbraw/zinc/80/54/03/562805403.db2.gz BFWRJVSGOBBDFH-MGSPXPDISA-N 0 0 548.983 4.575 1 5 KJBFRN COc1cc([C@@H]2CC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)ccc1OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 ZINC000098083467 562805461 /nfs/dbraw/zinc/80/54/61/562805461.db2.gz BIIMCLZHRILNCF-SANMLTNESA-N 0 0 616.631 4.546 1 5 KJBFRN COc1cc([C@H]2CC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)ccc1OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 ZINC000098083468 562805443 /nfs/dbraw/zinc/80/54/43/562805443.db2.gz BIIMCLZHRILNCF-AREMUKBSSA-N 0 0 616.631 4.546 1 5 KJBFRN O=C1C(=O)N(CCCSC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccc([N+](=O)[O-])cc21 ZINC000098084227 562805636 /nfs/dbraw/zinc/80/56/36/562805636.db2.gz HDYYDSZLWRUMJK-UHFFFAOYSA-N 0 0 539.466 4.661 1 5 KJBFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2[N+](=O)[O-])n2c(=O)/c(=C\c3ccccc3Cl)sc2=N1 ZINC000098085092 562805766 /nfs/dbraw/zinc/80/57/66/562805766.db2.gz IXJLONHJTYRZEZ-XPCGLTFESA-N 0 0 548.983 4.575 1 5 KJBFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2[N+](=O)[O-])n2c(=O)/c(=C\c3ccccc3Cl)sc2=N1 ZINC000098085093 562805770 /nfs/dbraw/zinc/80/57/70/562805770.db2.gz IXJLONHJTYRZEZ-MGSPXPDISA-N 0 0 548.983 4.575 1 5 KJBFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2[N+](=O)[O-])n2c(=O)/c(=C\c3ccc(Br)cc3)sc2=N1 ZINC000098085094 562805761 /nfs/dbraw/zinc/80/57/61/562805761.db2.gz MJYXHCSNWBVXRN-XPCGLTFESA-N 0 0 593.434 4.684 1 5 KJBFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2[N+](=O)[O-])n2c(=O)/c(=C\c3ccc(Br)cc3)sc2=N1 ZINC000098085095 562805773 /nfs/dbraw/zinc/80/57/73/562805773.db2.gz MJYXHCSNWBVXRN-MGSPXPDISA-N 0 0 593.434 4.684 1 5 KJBFRN COc1ccc([C@@H]2CC(c3ccc(OCc4cn(Cc5ccc([N+](=O)[O-])cc5)nn4)cc3)=NN2C(C)=O)cc1 ZINC000098085558 562805861 /nfs/dbraw/zinc/80/58/61/562805861.db2.gz YJBAGIXFEXFLHA-NDEPHWFRSA-N 0 0 526.553 4.520 1 5 KJBFRN COc1ccc([C@H]2CC(c3ccc(OCc4cn(Cc5ccc([N+](=O)[O-])cc5)nn4)cc3)=NN2C(C)=O)cc1 ZINC000098085559 562805847 /nfs/dbraw/zinc/80/58/47/562805847.db2.gz YJBAGIXFEXFLHA-MUUNZHRXSA-N 0 0 526.553 4.520 1 5 KJBFRN CCOC(=O)C1=C(COCc2cccnc2)NC(COCc2cccnc2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1 ZINC000100050555 562806426 /nfs/dbraw/zinc/80/64/26/562806426.db2.gz KNUFVDABBAZXEW-TVLNSTGRSA-N 0 0 588.617 4.980 1 5 KJBFRN CC[C@]1(C[C@@](O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2c([N+](=O)[O-])cccc21 ZINC000101048202 562808918 /nfs/dbraw/zinc/80/89/18/562808918.db2.gz QPIVWEONKJJPRQ-DNQXCXABSA-N 0 0 519.476 4.711 1 5 KJBFRN CC[C@]1(C[C@@](O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2cc([N+](=O)[O-])ccc21 ZINC000101049485 562808912 /nfs/dbraw/zinc/80/89/12/562808912.db2.gz YEKRNFSCNXCMCY-DNQXCXABSA-N 0 0 519.476 4.711 1 5 KJBFRN CC[C@@]1(C[C@@](O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2cc([N+](=O)[O-])ccc21 ZINC000101049488 562808904 /nfs/dbraw/zinc/80/89/04/562808904.db2.gz YEKRNFSCNXCMCY-BJKOFHAPSA-N 0 0 519.476 4.711 1 5 KJBFRN CC[C@]1(C[C@](O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2cc([N+](=O)[O-])ccc21 ZINC000101049491 562808927 /nfs/dbraw/zinc/80/89/27/562808927.db2.gz YEKRNFSCNXCMCY-RPWUZVMVSA-N 0 0 519.476 4.711 1 5 KJBFRN CC[C@@]1(C[C@](O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2cc([N+](=O)[O-])ccc21 ZINC000101049494 562808929 /nfs/dbraw/zinc/80/89/29/562808929.db2.gz YEKRNFSCNXCMCY-ZEQRLZLVSA-N 0 0 519.476 4.711 1 5 KJBFRN CC[C@]1(C[C@@](O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccc([N+](=O)[O-])cc21 ZINC000101059532 562808933 /nfs/dbraw/zinc/80/89/33/562808933.db2.gz OWAUSXIFTVKJHO-DNQXCXABSA-N 0 0 519.476 4.711 1 5 KJBFRN CC[C@@]1(C[C@@](O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccc([N+](=O)[O-])cc21 ZINC000101059535 562808952 /nfs/dbraw/zinc/80/89/52/562808952.db2.gz OWAUSXIFTVKJHO-BJKOFHAPSA-N 0 0 519.476 4.711 1 5 KJBFRN CC[C@]1(C[C@](O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccc([N+](=O)[O-])cc21 ZINC000101059538 562808962 /nfs/dbraw/zinc/80/89/62/562808962.db2.gz OWAUSXIFTVKJHO-RPWUZVMVSA-N 0 0 519.476 4.711 1 5 KJBFRN CC[C@@]1(C[C@](O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccc([N+](=O)[O-])cc21 ZINC000101059540 562808985 /nfs/dbraw/zinc/80/89/85/562808985.db2.gz OWAUSXIFTVKJHO-ZEQRLZLVSA-N 0 0 519.476 4.711 1 5 KJBFRN COCCN(CCOC)c1oc2ccc3ccccc3c2c(=O)c1Cc1c(OC(C)=O)ccc2c(C)cc(=O)oc21 ZINC000101147232 562809525 /nfs/dbraw/zinc/80/95/25/562809525.db2.gz QBCUNKYHHPBDLX-UHFFFAOYSA-N 0 0 557.599 4.976 1 5 KJBFRN CO[C@H]1[C@@H](N(C)C(=O)c2cnccn2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000101250044 562810057 /nfs/dbraw/zinc/81/00/57/562810057.db2.gz HPBJQOWLAKYNDM-HWQLMJRHSA-N 0 0 572.625 4.697 1 5 KJBFRN CC[NH+](CC)CCNc1ccc(CNS(=O)(=O)c2ccccc2F)c2sc3ccccc3c(=O)c12 ZINC000101296422 562810271 /nfs/dbraw/zinc/81/02/71/562810271.db2.gz XOOKPQVHYMQQLW-UHFFFAOYSA-N 0 0 513.660 4.786 1 5 KJBFRN COCCN(CCOC)c1oc2ccc3ccccc3c2c(=O)c1Cc1c(OC(C)=O)ccc2ccc(=O)oc21 ZINC000101456423 562810791 /nfs/dbraw/zinc/81/07/91/562810791.db2.gz UZODGBFNLPEEQD-UHFFFAOYSA-N 0 0 543.572 4.668 1 5 KJBFRN CN1CCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])c2sc4ccccc4n23)C[C@@H]1c1ccccc1 ZINC000101757723 562812070 /nfs/dbraw/zinc/81/20/70/562812070.db2.gz VFDILXCTQXFGED-JOCHJYFZSA-N 0 0 514.563 4.767 1 5 KJBFRN COc1ccc2c(c1)c(=O)c1c3c(ccc1NCCCN1CCN(CCCN4C(=O)c5cccc6cccc(c65)C4=O)CC1)ncn32 ZINC000102080323 562812711 /nfs/dbraw/zinc/81/27/11/562812711.db2.gz KWBFNSBERAXIOJ-UHFFFAOYSA-N 0 0 628.733 4.706 1 5 KJBFRN O=c1c2ccccc2n2cnc3ccc(NCCCN4CCN(CCCN5C(=O)c6cccc7cccc(c76)C5=O)CC4)c1c32 ZINC000102083458 562812658 /nfs/dbraw/zinc/81/26/58/562812658.db2.gz XWPOCQSMONKXME-UHFFFAOYSA-N 0 0 598.707 4.698 1 5 KJBFRN Cc1ccc2nc3ccccc3c([C@@H]3[C@@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@H]4ON3[C@H](C(N)=O)c3ccccc3)c2c1 ZINC000102946370 562813658 /nfs/dbraw/zinc/81/36/58/562813658.db2.gz PYGQPAHLOLRICV-ZXYZSCNASA-N 0 0 560.585 4.909 1 5 KJBFRN O=C(Cc1ccc(CCCN2Cc3cc4ccccc4nc3C2=O)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000103179347 562815225 /nfs/dbraw/zinc/81/52/25/562815225.db2.gz DNACYUIRSRGZFB-UHFFFAOYSA-N 0 0 549.631 4.623 1 5 KJBFRN O=C(Cc1ccc(/C=C/CN2Cc3cc4ccccc4nc3C2=O)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000103180710 562815251 /nfs/dbraw/zinc/81/52/51/562815251.db2.gz QKCPKMUVKPBDFU-ONEGZZNKSA-N 0 0 547.615 4.704 1 5 KJBFRN O=C(CN1CCOCC1)Nc1nc(-c2ccccc2[N+](=O)[O-])cc(-c2cc3cc(Cl)ccc3nc2Cl)n1 ZINC000103193526 562815736 /nfs/dbraw/zinc/81/57/36/562815736.db2.gz AZVZUAPYEJEDRW-UHFFFAOYSA-N 0 0 539.379 4.845 1 5 KJBFRN O=C(CN1CCOCC1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cc(-c2cc3cc(Cl)ccc3nc2Cl)n1 ZINC000103194985 562815798 /nfs/dbraw/zinc/81/57/98/562815798.db2.gz CQQMWXNROHWXOW-UHFFFAOYSA-N 0 0 539.379 4.845 1 5 KJBFRN O=C(CN1CCOCC1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cc(-c2cc3cc(Cl)ccc3nc2Cl)n1 ZINC000103196564 562815864 /nfs/dbraw/zinc/81/58/64/562815864.db2.gz RUYOHISJZXAVIY-UHFFFAOYSA-N 0 0 539.379 4.845 1 5 KJBFRN COC(=O)[C@@H]1CCCN1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103202402 562816153 /nfs/dbraw/zinc/81/61/53/562816153.db2.gz FPIGYYFAUCYJGU-IBGZPJMESA-N 0 0 518.404 4.927 1 5 KJBFRN COc1cc2c(Br)c(C[N@@H+]3CCC[C@H]3C(=O)[O-])c3cc(OC)c(OC)cc3c2cc1OC ZINC000103202406 562816162 /nfs/dbraw/zinc/81/61/62/562816162.db2.gz YNVAYGQUMNRHPT-SFHVURJKSA-N 0 0 504.377 4.839 1 5 KJBFRN COP(=O)(OC)[C@H](OC(=O)COc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000103219733 562817393 /nfs/dbraw/zinc/81/73/93/562817393.db2.gz XHCINBKJZFECHM-KRWDZBQOSA-N 0 0 508.298 4.629 1 5 KJBFRN COP(=O)(OC)[C@@H](OC(=O)COc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000103219736 562817408 /nfs/dbraw/zinc/81/74/08/562817408.db2.gz XHCINBKJZFECHM-QGZVFWFLSA-N 0 0 508.298 4.629 1 5 KJBFRN O=[N+]([O-])c1ccc(Oc2nc(NCc3ccc(C4CCCCC4)cc3)nc3c2ncn3CCc2nn[nH]n2)cc1 ZINC000103246538 562819914 /nfs/dbraw/zinc/81/99/14/562819914.db2.gz NWAKBQGQRANSCS-UHFFFAOYSA-N 0 0 540.588 4.942 1 5 KJBFRN Cc1c2c(nn1-c1ccc(-c3cc(-c4ccc([N+](=O)[O-])cc4)nc(N)n3)cc1)-c1ccccc1S(=O)(=O)N2C 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ZINC000103289602 562824033 /nfs/dbraw/zinc/82/40/33/562824033.db2.gz QQKTXCFXDSDBOX-UHFFFAOYSA-N 0 0 563.035 4.557 1 5 KJBFRN O=C(Nc1ccc([N+](=O)[O-])cc1Br)c1cc(Br)nn1-c1ncccc1Cl ZINC000103289824 562824098 /nfs/dbraw/zinc/82/40/98/562824098.db2.gz JVRLGYIEXUGOJB-UHFFFAOYSA-N 0 0 501.522 4.606 1 5 KJBFRN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cn(CCO)c4c5cccnc5c(Cl)cc4c3=O)cc2)cc1 ZINC000103290557 562824127 /nfs/dbraw/zinc/82/41/27/562824127.db2.gz XIICUXNZYPXQRY-UHFFFAOYSA-N 0 0 563.035 4.557 1 5 KJBFRN Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3cn(CCO)c4c5cccnc5c(Cl)cc4c3=O)cc2)c1 ZINC000103290559 562824129 /nfs/dbraw/zinc/82/41/29/562824129.db2.gz OSZMLWAXOYZAOH-UHFFFAOYSA-N 0 0 577.062 4.865 1 5 KJBFRN O=c1nc(N2CCN(CCCCOc3ccccc3)CC2)sc2c1cc(C(F)(F)F)cc2[N+](=O)[O-] ZINC000143138611 562834667 /nfs/dbraw/zinc/83/46/67/562834667.db2.gz UVNRDCSQKLWZTA-UHFFFAOYSA-N 0 0 508.522 4.565 1 5 KJBFRN Cc1ccc2c(c1)c(=O)c1c3c(ccc1NCCCN1CCN(CCCN4C(=O)c5cccc6cc([N+](=O)[O-])cc(c65)C4=O)CC1)ncn32 ZINC000150537160 562843994 /nfs/dbraw/zinc/84/39/94/562843994.db2.gz UCFNMACFRQJOBR-UHFFFAOYSA-N 0 0 657.731 4.914 1 5 KJBFRN O=c1c2cc(F)ccc2n2cnc3ccc(NCCCN4CCN(CCCN5C(=O)c6cccc7cc([N+](=O)[O-])cc(c76)C5=O)CC4)c1c32 ZINC000150542838 562844262 /nfs/dbraw/zinc/84/42/62/562844262.db2.gz BMXQUTWVFTVEGS-UHFFFAOYSA-N 0 0 661.694 4.745 1 5 KJBFRN Cc1cccc2c1c(=O)c1c3c(ccc1NCCCN1CCN(CCCN4C(=O)c5cccc6cc([N+](=O)[O-])cc(c65)C4=O)CC1)ncn32 ZINC000150546998 562844470 /nfs/dbraw/zinc/84/44/70/562844470.db2.gz KUPZSKVRFKIVAK-UHFFFAOYSA-N 0 0 657.731 4.914 1 5 KJBFRN COc1ccc2c(c1)c(=O)c1c3c(ccc1NCCCN1CCN(CCCN4C(=O)c5cccc6c([N+](=O)[O-])ccc(c56)C4=O)CC1)ncn32 ZINC000150547017 562844480 /nfs/dbraw/zinc/84/44/80/562844480.db2.gz NYURWJREYHDCJX-UHFFFAOYSA-N 0 0 673.730 4.615 1 5 KJBFRN COC(=O)c1ccccc1C(=O)Oc1c(OC)cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3c(C(=O)OC)cccc3[N+](=O)[O-])[C@H]3COC(=O)[C@@H]32)OCO4)cc1OC ZINC000150587063 562845916 /nfs/dbraw/zinc/84/59/16/562845916.db2.gz IHKABDGNAPKJPY-HINWSCFFSA-N 0 0 769.668 4.966 1 5 KJBFRN O=C1c2cccc3c(Br)ccc(c32)C(=O)N1N(Cc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)Cc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 ZINC000150590959 562846164 /nfs/dbraw/zinc/84/61/64/562846164.db2.gz ORKFQPDSKITXKY-UHFFFAOYSA-N 0 0 723.504 4.912 1 5 KJBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCN(c5ccc([N+](=O)[O-])cc5)CC3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000150601269 562847228 /nfs/dbraw/zinc/84/72/28/562847228.db2.gz DGYWNSKDXOXXAX-XKTPQRPFSA-N 0 0 780.787 4.708 1 5 KJBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)N[C@H](Cc3ccccc3)C(=O)N3CCN(c5ccc([N+](=O)[O-])cc5)CC3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000150601273 562847229 /nfs/dbraw/zinc/84/72/29/562847229.db2.gz DGYWNSKDXOXXAX-WEUQGVDSSA-N 0 0 780.787 4.708 1 5 KJBFRN CCC[C@@H](C)OC(=O)[C@H](CCC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O[C@@H](C)CCC)NC(=O)OCc1ccccc1 ZINC000161666785 562849190 /nfs/dbraw/zinc/84/91/90/562849190.db2.gz NMABHUNJOZPZQK-HSWFVFMJSA-N 0 0 747.824 4.735 1 5 KJBFRN C[NH+](C)C/C=C/C(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1 ZINC000169322646 562856838 /nfs/dbraw/zinc/85/68/38/562856838.db2.gz DQFQFNHOUQAXFI-QPJJXVBHSA-N 0 0 542.562 4.540 1 5 KJBFRN CCNC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1 ZINC000169328723 562858420 /nfs/dbraw/zinc/85/84/20/562858420.db2.gz OZXPSVBSQRGYFB-UHFFFAOYSA-N 0 0 502.497 4.625 1 5 KJBFRN COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccccc1[N+](=O)[O-])CC2 ZINC000169329105 562858457 /nfs/dbraw/zinc/85/84/57/562858457.db2.gz OTAJKDLLKAUVMO-SFHVURJKSA-N 0 0 540.956 4.727 1 5 KJBFRN COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)CC2 ZINC000169329107 562858468 /nfs/dbraw/zinc/85/84/68/562858468.db2.gz KEHWABAWQATSNO-IBGZPJMESA-N 0 0 540.956 4.727 1 5 KJBFRN COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000169329109 562858470 /nfs/dbraw/zinc/85/84/70/562858470.db2.gz OMQCRQWPXXKLKA-IBGZPJMESA-N 0 0 540.956 4.727 1 5 KJBFRN COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CC2 ZINC000169329111 562858452 /nfs/dbraw/zinc/85/84/52/562858452.db2.gz IOTVBWKKWWEUBX-IBGZPJMESA-N 0 0 585.953 4.635 1 5 KJBFRN NC(=O)[C@@H](C[NH3+])N(C(=O)[C@H](CCc1ccccc1)C[P@@](=O)([O-])[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000169331511 562859015 /nfs/dbraw/zinc/85/90/15/562859015.db2.gz UERCGTJUVRFNRO-LFVIRUEMSA-N 0 0 746.714 4.663 1 5 KJBFRN NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2nc4c5ccccc5nc-4nc32)cc1 ZINC000169332696 562859201 /nfs/dbraw/zinc/85/92/01/562859201.db2.gz JGFZOVCDSIRYEW-UHFFFAOYSA-N 0 0 570.432 4.798 1 5 KJBFRN CCCCN(CCCC)C[C@@H](O)c1cc2cc(S(C)(=O)=O)ccc2c2cc(S(C)(=O)=O)ccc21 ZINC000169338172 562860216 /nfs/dbraw/zinc/86/02/16/562860216.db2.gz RGYCLOYXYUNGCI-AREMUKBSSA-N 0 0 505.702 4.736 1 5 KJBFRN CCCCN(CCCC)C[C@H](O)c1cc2cc(S(C)(=O)=O)ccc2c2cc(S(C)(=O)=O)ccc21 ZINC000169338174 562860208 /nfs/dbraw/zinc/86/02/08/562860208.db2.gz RGYCLOYXYUNGCI-SANMLTNESA-N 0 0 505.702 4.736 1 5 KJBFRN COC(=O)[C@H](Cc1cn(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nn1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000169338597 562860254 /nfs/dbraw/zinc/86/02/54/562860254.db2.gz KSKXZBWEGIVEFI-DEOSSOPVSA-N 0 0 581.507 4.817 1 5 KJBFRN O=c1c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 ZINC000169342593 562861043 /nfs/dbraw/zinc/86/10/43/562861043.db2.gz ZMCKASHBXKZQQB-UHFFFAOYSA-N 0 0 509.488 4.698 1 5 KJBFRN CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)n(CCCCCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)nc1-2)OC(C)=O ZINC000169355698 562863760 /nfs/dbraw/zinc/86/37/60/562863760.db2.gz NFPKWCXLFZKXLR-BAKJFQGWSA-N 0 0 818.921 4.749 1 5 KJBFRN CCC[C@H](C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)CCC ZINC000169371398 562864790 /nfs/dbraw/zinc/86/47/90/562864790.db2.gz NMABHUNJOZPZQK-IDJLGEMNSA-N 0 0 747.824 4.735 1 5 KJBFRN CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccccc1[N+](=O)[O-])C(=O)c1nc2ccccc2o1 ZINC000169702089 562868158 /nfs/dbraw/zinc/86/81/58/562868158.db2.gz JDDINJWMLIHVRF-FHJLPGHOSA-N 0 0 630.601 4.954 1 5 KJBFRN O=C(CC[N+]1([O-])CCCCC1)Nc1ccc2c(c1)[nH]c1cc(NC(=O)CC[N+]3([O-])CCCCC3)ccc1c2=O ZINC000169723119 562871328 /nfs/dbraw/zinc/87/13/28/562871328.db2.gz HGQMGHIMYLBSFS-UHFFFAOYSA-N 0 0 535.645 4.748 1 5 KJBFRN CCN(c1cc(-c2ccc(C[N+]3([O-])CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 ZINC000205824316 562875948 /nfs/dbraw/zinc/87/59/48/562875948.db2.gz DFUFSPNBWIOXPX-UHFFFAOYSA-N 0 0 588.749 4.747 1 5 KJBFRN CCc1ccc(S(=O)(=O)NCCC[C@H]2C(=O)N(c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000213955031 562877283 /nfs/dbraw/zinc/87/72/83/562877283.db2.gz VNAARIBPAIJLEO-CLJLJLNGSA-N 0 0 507.612 4.928 1 5 KJBFRN O=[N+]([O-])c1ccc(S(=O)(=O)N(CCCN(Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000219736520 562878315 /nfs/dbraw/zinc/87/83/15/562878315.db2.gz ZHDINGCVGBOYEW-UHFFFAOYSA-N 0 0 714.691 4.792 1 5 KJBFRN COc1ccccc1N(CCCN(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000219736608 562878310 /nfs/dbraw/zinc/87/83/10/562878310.db2.gz MGHWNXIVNMNZQA-UHFFFAOYSA-N 0 0 730.690 4.805 1 5 KJBFRN COc1cccc(N(CCCN(Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000219743384 562878296 /nfs/dbraw/zinc/87/82/96/562878296.db2.gz YRWHZRZKHIQXSQ-UHFFFAOYSA-N 0 0 730.690 4.805 1 5 KJBFRN COc1ccc(N(CCCN(Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000219743474 562878289 /nfs/dbraw/zinc/87/82/89/562878289.db2.gz HOPNGVGHNGHNDN-UHFFFAOYSA-N 0 0 730.690 4.805 1 5 KJBFRN O=[N+]([O-])c1ccc(S(=O)(=O)N(CCCN(c2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000219743583 562878298 /nfs/dbraw/zinc/87/82/98/562878298.db2.gz IYZQONFBUZHWQA-UHFFFAOYSA-N 0 0 700.664 4.796 1 5 KJBFRN O=[N+]([O-])c1ccc(S(=O)(=O)N(CCCN(c2ccccc2F)S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000219743697 562878288 /nfs/dbraw/zinc/87/82/88/562878288.db2.gz NMTYCSSFNPXZGL-UHFFFAOYSA-N 0 0 718.654 4.935 1 5 KJBFRN CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])c(OCCc2ccc(O)cc2)c1 ZINC000223389726 562880142 /nfs/dbraw/zinc/88/01/42/562880142.db2.gz VILUOIFKDXYXKG-DEOSSOPVSA-N 0 0 520.582 4.995 1 5 KJBFRN [O-][N+]12CCC[C@]3(O)CCCCCC[C@@H]4CC[N+]5([O-])CCC[C@](O)(CCCCCC[C@H](CC1)O[C@H]32)[C@H]5O4 ZINC000238786260 717163753 /nfs/dbraw/zinc/16/37/53/717163753.db2.gz VJLHELRUYJJGSU-YEKOLTHESA-N 0 0 510.716 4.590 1 5 KJBFRN CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)n(CCCCCOC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)nc1-2)OC(C)=O ZINC000253655944 562882659 /nfs/dbraw/zinc/88/26/59/562882659.db2.gz NFPKWCXLFZKXLR-BJMSOIPWSA-N 0 0 818.921 4.749 1 5 KJBFRN CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2cc(C)c(C)cc2nc2c(=O)n(CCCCCOC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(=O)nc1-2)OC(C)=O ZINC000253655952 562882651 /nfs/dbraw/zinc/88/26/51/562882651.db2.gz NFPKWCXLFZKXLR-CHSIZWGGSA-N 0 0 818.921 4.749 1 5 KJBFRN CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2cc(C)c(C)cc2nc2c(=O)n(CCCCCOC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(=O)nc1-2)OC(C)=O ZINC000253655958 562882658 /nfs/dbraw/zinc/88/26/58/562882658.db2.gz NFPKWCXLFZKXLR-DTJRFZKFSA-N 0 0 818.921 4.749 1 5 KJBFRN O=c1/c(=C/c2c[nH]c3ccccc23)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000299824313 562883255 /nfs/dbraw/zinc/88/32/55/562883255.db2.gz AMPHKLRMFIXTDR-MFCBUNOESA-N 0 0 504.571 4.708 1 5 KJBFRN O=c1/c(=C/c2c[nH]c3ccccc23)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 ZINC000299824324 562883253 /nfs/dbraw/zinc/88/32/53/562883253.db2.gz AMPHKLRMFIXTDR-SUAMDDGLSA-N 0 0 504.571 4.708 1 5 KJBFRN O=C(Nc1nnc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)s1)c1ccccc1[N+](=O)[O-] ZINC000299824658 562883332 /nfs/dbraw/zinc/88/33/32/562883332.db2.gz BHVMHOUHHAONSX-UHFFFAOYSA-N 0 0 508.428 4.974 1 5 KJBFRN COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000299825932 562883731 /nfs/dbraw/zinc/88/37/31/562883731.db2.gz DBTKWGHMDNYDOO-UPWSPCOFSA-N 0 0 534.597 4.717 1 5 KJBFRN COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000299825934 562883712 /nfs/dbraw/zinc/88/37/12/562883712.db2.gz DBTKWGHMDNYDOO-ZJTZAHLKSA-N 0 0 534.597 4.717 1 5 KJBFRN COC(=O)[C@@H]1C[C@H](OC(=O)C=Cc2ccccc2[N+](=O)[O-])C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000299828175 562884343 /nfs/dbraw/zinc/88/43/43/562884343.db2.gz SPGQQODZCITPFQ-WCWHRKERSA-N 0 0 565.575 4.602 1 5 KJBFRN O=C(Nc1nnc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000299829340 562884816 /nfs/dbraw/zinc/88/48/16/562884816.db2.gz LTUDRGMCNJHZHM-UHFFFAOYSA-N 0 0 508.428 4.974 1 5 KJBFRN O=C(Nc1nnc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)s1)c1cccc([N+](=O)[O-])c1 ZINC000299830691 562885326 /nfs/dbraw/zinc/88/53/26/562885326.db2.gz ORUHKFFJYWHOQG-UHFFFAOYSA-N 0 0 508.428 4.974 1 5 KJBFRN O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1CCN(c2nnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)n2)CC1 ZINC000299839805 562888317 /nfs/dbraw/zinc/88/83/17/562888317.db2.gz ZINPZOSVMGDDTG-UHFFFAOYSA-N 0 0 633.540 4.891 1 5 KJBFRN Nc1nccc(-c2cn(S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccc(Br)cc23)n1 ZINC000299852818 562890986 /nfs/dbraw/zinc/89/09/86/562890986.db2.gz XZKOEECWYVUHSS-UHFFFAOYSA-N 0 0 542.293 4.607 1 5 KJBFRN COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOC(=O)[C@@H](N)C(C)C)c(=O)c3cc(OC)c12 ZINC000299854454 562891339 /nfs/dbraw/zinc/89/13/39/562891339.db2.gz ZFUZYDOHCBIQGT-DEOSSOPVSA-N 0 0 539.556 4.683 1 5 KJBFRN COCCNC(=O)c1ccc(N(Cc2ccccn2)Cc2ccccn2)c2c(=O)c3cccc(C)c3[nH]c12 ZINC000299857411 562892215 /nfs/dbraw/zinc/89/22/15/562892215.db2.gz CUTSHUYZNAVAGO-UHFFFAOYSA-N 0 0 507.594 4.775 1 5 KJBFRN CC(C)(C)c1ccc(C(=O)N2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)cc1 ZINC000299861376 562893305 /nfs/dbraw/zinc/89/33/05/562893305.db2.gz KYOCOJFHUCXYTB-UHFFFAOYSA-N 0 0 520.533 4.843 1 5 KJBFRN O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 ZINC000299866200 562894594 /nfs/dbraw/zinc/89/45/94/562894594.db2.gz VHICNTWCCCBNBL-UHFFFAOYSA-N 0 0 532.422 4.565 1 5 KJBFRN CC(=O)OC[C@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6cn(Cc7ccccc7)ccc-6nc5c32)C(=O)N(C)C4=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000377814551 562896045 /nfs/dbraw/zinc/89/60/45/562896045.db2.gz JDVXWEKSGPIKMQ-VVUQUYQRSA-N 0 0 760.756 4.779 1 5 KJBFRN O=C(C[C@]1(O)c2ccccc2-n2c1nc1ccccc1c2=O)c1ccccc1NC(=S)Nc1ccc([N+](=O)[O-])cc1 ZINC000473082033 562896680 /nfs/dbraw/zinc/89/66/80/562896680.db2.gz FNLHDZVUWORDRZ-PMERELPUSA-N 0 0 563.595 4.925 1 5 KJBFRN O=C(C[C@@]1(O)c2ccccc2-n2c1nc1ccccc1c2=O)c1ccccc1NC(=S)Nc1ccc([N+](=O)[O-])cc1 ZINC000473082034 562896678 /nfs/dbraw/zinc/89/66/78/562896678.db2.gz FNLHDZVUWORDRZ-SSEXGKCCSA-N 0 0 563.595 4.925 1 5 KJBFRN O=[N+]([O-])c1ccc(Cn2cc(Cn3cnc4c3nc(Oc3ccc5c(c3)CCC5)nc4N[C@H](CO)Cc3ccccc3)nn2)cc1 ZINC000473157227 562902489 /nfs/dbraw/zinc/90/24/89/562902489.db2.gz UGGMLKDLKCKLCR-SANMLTNESA-N 0 0 617.670 4.719 1 5 KJBFRN COc1ccc(CN(CCCN(Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1 ZINC000474607847 562905450 /nfs/dbraw/zinc/90/54/50/562905450.db2.gz KILXMXFRVMSSQB-UHFFFAOYSA-N 0 0 774.743 4.809 1 5 KJBFRN O=[N+]([O-])c1ccccc1S(=O)(=O)N(CCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Cc1ccccc1 ZINC000474609114 562905557 /nfs/dbraw/zinc/90/55/57/562905557.db2.gz OGVILIYAOLJDHR-UHFFFAOYSA-N 0 0 624.697 4.975 1 5 KJBFRN COc1ccccc1CN(CCCN(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000474609814 562905680 /nfs/dbraw/zinc/90/56/80/562905680.db2.gz VOFWFINSWAWIHN-UHFFFAOYSA-N 0 0 744.717 4.800 1 5 KJBFRN O=[N+]([O-])c1cccc(S(=O)(=O)N(CCCN(Cc2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)Cc2ccccc2)c1 ZINC000474609815 562905712 /nfs/dbraw/zinc/90/57/12/562905712.db2.gz VOKQBNXTDUJNFV-UHFFFAOYSA-N 0 0 624.697 4.975 1 5 KJBFRN O=[N+]([O-])c1ccc(S(=O)(=O)N(CCCN(Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)Cc2ccccc2)cc1 ZINC000474609825 562905711 /nfs/dbraw/zinc/90/57/11/562905711.db2.gz VVCXIDNSPKYFOD-UHFFFAOYSA-N 0 0 624.697 4.975 1 5 KJBFRN O=C(C[C@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccccc1 ZINC000653716343 562908540 /nfs/dbraw/zinc/90/85/40/562908540.db2.gz MODOTKSGOBXOFC-JOCHJYFZSA-N 0 0 509.522 4.635 1 5 KJBFRN O=C(C[C@@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccccc1 ZINC000653716344 562908530 /nfs/dbraw/zinc/90/85/30/562908530.db2.gz MODOTKSGOBXOFC-QFIPXVFZSA-N 0 0 509.522 4.635 1 5 KJBFRN Cc1nc2cc(C)ccn2c1C(=O)NCc1ccc(C(=O)N2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)cc1 ZINC000653727856 562909250 /nfs/dbraw/zinc/90/92/50/562909250.db2.gz ZADIHRYCAQXTDZ-UHFFFAOYSA-N 0 0 665.654 4.740 1 5 KJBFRN CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N2NC=NC2=N1 ZINC000653762820 562911518 /nfs/dbraw/zinc/91/15/18/562911518.db2.gz OSVBELMFUQAILF-RUZDIDTESA-N 0 0 598.421 4.777 1 5 KJBFRN CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N2NC=NC2=N1 ZINC000653762825 562911500 /nfs/dbraw/zinc/91/15/00/562911500.db2.gz OSVBELMFUQAILF-VWLOTQADSA-N 0 0 598.421 4.777 1 5 KJBFRN Cc1ccc(NC(=O)C2=C(C(C)C)N=C3N=CNN3[C@@H]2c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)nc1 ZINC000653764439 562911542 /nfs/dbraw/zinc/91/15/42/562911542.db2.gz HGSIATNFJSRSHD-MUUNZHRXSA-N 0 0 561.606 4.959 1 5 KJBFRN Cc1ccc(NC(=O)C2=C(C(C)C)N=C3N=CNN3[C@H]2c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)nc1 ZINC000653764440 562911527 /nfs/dbraw/zinc/91/15/27/562911527.db2.gz HGSIATNFJSRSHD-NDEPHWFRSA-N 0 0 561.606 4.959 1 5 KJBFRN CC(C)C1=C(C(=O)Nc2ccccn2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N2NC=NC2=N1 ZINC000653764457 562911522 /nfs/dbraw/zinc/91/15/22/562911522.db2.gz OBLOAQCZGUQDPI-HHHXNRCGSA-N 0 0 547.579 4.651 1 5 KJBFRN CC(C)C1=C(C(=O)Nc2ccccn2)[C@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N2NC=NC2=N1 ZINC000653764458 562911533 /nfs/dbraw/zinc/91/15/33/562911533.db2.gz OBLOAQCZGUQDPI-MHZLTWQESA-N 0 0 547.579 4.651 1 5 KJBFRN CC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)C[C@@H]1c1ccc(C(=O)OCCn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653788950 562912522 /nfs/dbraw/zinc/91/25/22/562912522.db2.gz IGJWJUSLCTWOTR-JOCHJYFZSA-N 0 0 529.475 4.673 1 5 KJBFRN CC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)C[C@H]1c1ccc(C(=O)OCCn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653788951 562912535 /nfs/dbraw/zinc/91/25/35/562912535.db2.gz IGJWJUSLCTWOTR-QFIPXVFZSA-N 0 0 529.475 4.673 1 5 KJBFRN CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(C(=O)O[C@H](C)Cn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653788980 562912545 /nfs/dbraw/zinc/91/25/45/562912545.db2.gz QIZIADMZXFUUMW-CMJOXMDJSA-N 0 0 554.401 4.805 1 5 KJBFRN CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(C(=O)O[C@H](C)Cn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653788981 562912552 /nfs/dbraw/zinc/91/25/52/562912552.db2.gz QIZIADMZXFUUMW-IQMFZBJNSA-N 0 0 554.401 4.805 1 5 KJBFRN CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(C(=O)O[C@@H](C)Cn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653788982 562912521 /nfs/dbraw/zinc/91/25/21/562912521.db2.gz QIZIADMZXFUUMW-NPMXOYFQSA-N 0 0 554.401 4.805 1 5 KJBFRN CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(C(=O)O[C@@H](C)Cn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653788983 562912541 /nfs/dbraw/zinc/91/25/41/562912541.db2.gz QIZIADMZXFUUMW-WNSKOXEYSA-N 0 0 554.401 4.805 1 5 KJBFRN CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccc(C(=O)O[C@H](C)Cn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653793637 562912816 /nfs/dbraw/zinc/91/28/16/562912816.db2.gz GTTKYEXGNWQYRL-CMJOXMDJSA-N 0 0 509.950 4.696 1 5 KJBFRN CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccc(C(=O)O[C@H](C)Cn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653793638 562912805 /nfs/dbraw/zinc/91/28/05/562912805.db2.gz GTTKYEXGNWQYRL-IQMFZBJNSA-N 0 0 509.950 4.696 1 5 KJBFRN CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccc(C(=O)O[C@@H](C)Cn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653793639 562912809 /nfs/dbraw/zinc/91/28/09/562912809.db2.gz GTTKYEXGNWQYRL-NPMXOYFQSA-N 0 0 509.950 4.696 1 5 KJBFRN CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccc(C(=O)O[C@@H](C)Cn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653793640 562912828 /nfs/dbraw/zinc/91/28/28/562912828.db2.gz GTTKYEXGNWQYRL-WNSKOXEYSA-N 0 0 509.950 4.696 1 5 KJBFRN CC(=O)N1N=C(c2ccc(I)cc2)C[C@H]1c1ccc(C(=O)O[C@H](C)Cn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653798260 562913206 /nfs/dbraw/zinc/91/32/06/562913206.db2.gz WUZJUVCMTGFTDE-CMJOXMDJSA-N 0 0 601.401 4.647 1 5 KJBFRN CC(=O)N1N=C(c2ccc(I)cc2)C[C@@H]1c1ccc(C(=O)O[C@H](C)Cn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653798261 562913213 /nfs/dbraw/zinc/91/32/13/562913213.db2.gz WUZJUVCMTGFTDE-IQMFZBJNSA-N 0 0 601.401 4.647 1 5 KJBFRN CC(=O)N1N=C(c2ccc(I)cc2)C[C@@H]1c1ccc(C(=O)O[C@@H](C)Cn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653798262 562913229 /nfs/dbraw/zinc/91/32/29/562913229.db2.gz WUZJUVCMTGFTDE-NPMXOYFQSA-N 0 0 601.401 4.647 1 5 KJBFRN CC(=O)N1N=C(c2ccc(I)cc2)C[C@H]1c1ccc(C(=O)O[C@@H](C)Cn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653798263 562913216 /nfs/dbraw/zinc/91/32/16/562913216.db2.gz WUZJUVCMTGFTDE-WNSKOXEYSA-N 0 0 601.401 4.647 1 5 KJBFRN C[C@]1(COc2ccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)cc2)Cn2cc([N+](=O)[O-])nc2O1 ZINC000653804949 562913603 /nfs/dbraw/zinc/91/36/03/562913603.db2.gz AAUZPJYVHZKOII-HXUWFJFHSA-N 0 0 509.466 4.729 1 5 KJBFRN COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)Nc3cccc([N+](=O)[O-])c3)c(OC)c2)cc1OC ZINC000653819580 562914060 /nfs/dbraw/zinc/91/40/60/562914060.db2.gz CGWOJGOPLCMTKK-SIKLNZKXSA-N 0 0 536.537 4.806 1 5 KJBFRN COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000653864090 562916174 /nfs/dbraw/zinc/91/61/74/562916174.db2.gz XRDYVJZPNMJSMM-OMFHPYTQSA-N 0 0 581.574 4.866 1 5 KJBFRN COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000653866662 562916265 /nfs/dbraw/zinc/91/62/65/562916265.db2.gz YKZOMOPWXKFJPJ-FQHDQATPSA-N 0 0 626.571 4.774 1 5 KJBFRN COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000653899328 562917479 /nfs/dbraw/zinc/91/74/79/562917479.db2.gz YLBOODLJJGHPEH-OMFHPYTQSA-N 0 0 581.574 4.866 1 5 KJBFRN CCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3)oc2c1 ZINC000653912205 562917711 /nfs/dbraw/zinc/91/77/11/562917711.db2.gz NPAMHSZPXMVCID-UHFFFAOYSA-N 0 0 562.648 4.929 1 5 KJBFRN COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccccc1[N+](=O)[O-] ZINC000653912209 562917721 /nfs/dbraw/zinc/91/77/21/562917721.db2.gz POMIIKGSHSDSOZ-OMFHPYTQSA-N 0 0 581.574 4.866 1 5 KJBFRN O=C(NN1C(c2ccccc2)=C(c2ccccc2)O[C@]12C(=O)Nc1ccccc12)c1ccc([N+](=O)[O-])cc1 ZINC000653918583 562917936 /nfs/dbraw/zinc/91/79/36/562917936.db2.gz FBIHBBPMDKBRBN-GDLZYMKVSA-N 0 0 504.502 4.903 1 5 KJBFRN O=C(NN1C(c2ccccc2)=C(c2ccccc2)O[C@@]12C(=O)Nc1ccccc12)c1ccc([N+](=O)[O-])cc1 ZINC000653918584 562917948 /nfs/dbraw/zinc/91/79/48/562917948.db2.gz FBIHBBPMDKBRBN-LJAQVGFWSA-N 0 0 504.502 4.903 1 5 KJBFRN CC(C)C[C@@H](COCc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CCC1=O ZINC000008680175 561706983 /nfs/dbraw/zinc/70/69/83/561706983.db2.gz NTGDSKCDQTYNBT-QHCPKHFHSA-N 0 0 521.536 4.920 3 5 KJBFRN CC(C)C[C@H](COCc1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CCC1=O ZINC000008680176 561706966 /nfs/dbraw/zinc/70/69/66/561706966.db2.gz NTGDSKCDQTYNBT-HSZRJFAPSA-N 0 0 521.536 4.920 3 5 KJBFRN COc1ccccc1CNC(=O)c1cc(-c2ccccc2)nn1C[C@@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000012477540 561710851 /nfs/dbraw/zinc/71/08/51/561710851.db2.gz FTNQZBXWJPZULV-QHCPKHFHSA-N 0 0 511.538 4.590 3 5 KJBFRN COc1ccccc1CNC(=O)c1cc(-c2ccccc2)nn1C[C@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000012477545 561710987 /nfs/dbraw/zinc/71/09/87/561710987.db2.gz FTNQZBXWJPZULV-HSZRJFAPSA-N 0 0 511.538 4.590 3 5 KJBFRN Cc1cccc(CNc2ccc([C@@H](CC(N)=O)NC(=O)c3cccc(Br)c3)cc2[N+](=O)[O-])c1 ZINC000013878854 561735388 /nfs/dbraw/zinc/73/53/88/561735388.db2.gz FIFHKOCKLQXNEM-OAQYLSRUSA-N 0 0 511.376 4.624 3 5 KJBFRN Cc1cccc(CNc2ccc([C@H](CC(N)=O)NC(=O)c3cccc(Br)c3)cc2[N+](=O)[O-])c1 ZINC000013878855 561735355 /nfs/dbraw/zinc/73/53/55/561735355.db2.gz FIFHKOCKLQXNEM-NRFANRHFSA-N 0 0 511.376 4.624 3 5 KJBFRN NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCCOc2ccccc2)c([N+](=O)[O-])c1 ZINC000013878884 561735362 /nfs/dbraw/zinc/73/53/62/561735362.db2.gz MVEALVRUYYSUMC-AREMUKBSSA-N 0 0 512.566 4.514 3 5 KJBFRN NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCCOc2ccccc2)c([N+](=O)[O-])c1 ZINC000013878885 561735336 /nfs/dbraw/zinc/73/53/36/561735336.db2.gz MVEALVRUYYSUMC-SANMLTNESA-N 0 0 512.566 4.514 3 5 KJBFRN NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000013878890 561735383 /nfs/dbraw/zinc/73/53/83/561735383.db2.gz MGYPVBZDWCQLOG-AREMUKBSSA-N 0 0 514.557 4.817 3 5 KJBFRN NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000013878891 561735380 /nfs/dbraw/zinc/73/53/80/561735380.db2.gz MGYPVBZDWCQLOG-SANMLTNESA-N 0 0 514.557 4.817 3 5 KJBFRN NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1 ZINC000013878892 561735324 /nfs/dbraw/zinc/73/53/24/561735324.db2.gz AZFKSNWULDYMDD-AREMUKBSSA-N 0 0 514.557 4.817 3 5 KJBFRN NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1 ZINC000013878893 561735350 /nfs/dbraw/zinc/73/53/50/561735350.db2.gz AZFKSNWULDYMDD-SANMLTNESA-N 0 0 514.557 4.817 3 5 KJBFRN NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1 ZINC000013878908 561735376 /nfs/dbraw/zinc/73/53/76/561735376.db2.gz HMNVBBZRQSHGFH-AREMUKBSSA-N 0 0 514.557 4.817 3 5 KJBFRN NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1 ZINC000013878909 561735326 /nfs/dbraw/zinc/73/53/26/561735326.db2.gz HMNVBBZRQSHGFH-SANMLTNESA-N 0 0 514.557 4.817 3 5 KJBFRN NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCc2cc(F)ccc2F)c([N+](=O)[O-])c1 ZINC000013878910 561735348 /nfs/dbraw/zinc/73/53/48/561735348.db2.gz DIFSJSHTOAJGJV-RUZDIDTESA-N 0 0 518.520 4.914 3 5 KJBFRN NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCc2cc(F)ccc2F)c([N+](=O)[O-])c1 ZINC000013878911 561735358 /nfs/dbraw/zinc/73/53/58/561735358.db2.gz DIFSJSHTOAJGJV-VWLOTQADSA-N 0 0 518.520 4.914 3 5 KJBFRN NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1 ZINC000013878920 561735345 /nfs/dbraw/zinc/73/53/45/561735345.db2.gz JKYGCAADRXKLDC-RUZDIDTESA-N 0 0 518.520 4.914 3 5 KJBFRN NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1 ZINC000013878921 561735320 /nfs/dbraw/zinc/73/53/20/561735320.db2.gz JKYGCAADRXKLDC-VWLOTQADSA-N 0 0 518.520 4.914 3 5 KJBFRN COc1ccc(CCNc2ccc([C@@H](CC(N)=O)NC(=O)Cc3cccc4ccccc43)cc2[N+](=O)[O-])cc1 ZINC000013878928 561735343 /nfs/dbraw/zinc/73/53/43/561735343.db2.gz VTWMBGNYXSQTBQ-HHHXNRCGSA-N 0 0 526.593 4.687 3 5 KJBFRN COc1ccc(CCNc2ccc([C@H](CC(N)=O)NC(=O)Cc3cccc4ccccc43)cc2[N+](=O)[O-])cc1 ZINC000013878929 561735334 /nfs/dbraw/zinc/73/53/34/561735334.db2.gz VTWMBGNYXSQTBQ-MHZLTWQESA-N 0 0 526.593 4.687 3 5 KJBFRN NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000013878930 561735341 /nfs/dbraw/zinc/73/53/41/561735341.db2.gz KISZHHABTNLBNY-RUZDIDTESA-N 0 0 500.530 4.775 3 5 KJBFRN NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000013878931 561735328 /nfs/dbraw/zinc/73/53/28/561735328.db2.gz KISZHHABTNLBNY-VWLOTQADSA-N 0 0 500.530 4.775 3 5 KJBFRN NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1 ZINC000013878934 561735510 /nfs/dbraw/zinc/73/55/10/561735510.db2.gz GTQTUGBHWNTFQV-OAQYLSRUSA-N 0 0 517.424 4.767 3 5 KJBFRN NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1 ZINC000013878935 561735485 /nfs/dbraw/zinc/73/54/85/561735485.db2.gz GTQTUGBHWNTFQV-NRFANRHFSA-N 0 0 517.424 4.767 3 5 KJBFRN Cc1ccccc1CNc1ccc([C@@H](CC(N)=O)NC(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-] ZINC000013878948 561735477 /nfs/dbraw/zinc/73/54/77/561735477.db2.gz PBFPJSDKWGLMON-OAQYLSRUSA-N 0 0 511.376 4.624 3 5 KJBFRN Cc1ccccc1CNc1ccc([C@H](CC(N)=O)NC(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-] ZINC000013878949 561735513 /nfs/dbraw/zinc/73/55/13/561735513.db2.gz PBFPJSDKWGLMON-NRFANRHFSA-N 0 0 511.376 4.624 3 5 KJBFRN CCCNC(=O)c1ccc(N2CCC3(CC(c4cccc(Br)c4)=NO3)CC2)c([N+](=O)[O-])c1 ZINC000015924606 561753067 /nfs/dbraw/zinc/75/30/67/561753067.db2.gz UAYTWONHWMIRQZ-UHFFFAOYSA-N 0 0 501.381 4.661 3 5 KJBFRN NC(=O)C[C@@H](NC(=O)c1ccc(Br)cc1)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1 ZINC000015937454 561753439 /nfs/dbraw/zinc/75/34/39/561753439.db2.gz YMZGZLNKZSHIQT-HXUWFJFHSA-N 0 0 503.397 4.839 3 5 KJBFRN NC(=O)C[C@H](NC(=O)c1ccc(Br)cc1)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1 ZINC000015937456 561753429 /nfs/dbraw/zinc/75/34/29/561753429.db2.gz YMZGZLNKZSHIQT-FQEVSTJZSA-N 0 0 503.397 4.839 3 5 KJBFRN NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000017576983 561756365 /nfs/dbraw/zinc/75/63/65/561756365.db2.gz YRMBGCRUNSVBOP-JOCHJYFZSA-N 0 0 559.848 4.941 3 5 KJBFRN NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000017576987 561756374 /nfs/dbraw/zinc/75/63/74/561756374.db2.gz YRMBGCRUNSVBOP-QFIPXVFZSA-N 0 0 559.848 4.941 3 5 KJBFRN NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCc2cc(F)ccc2F)c([N+](=O)[O-])c1 ZINC000017577020 561756424 /nfs/dbraw/zinc/75/64/24/561756424.db2.gz NUASZYUEMGYZPH-OAQYLSRUSA-N 0 0 547.356 4.523 3 5 KJBFRN NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCc2cc(F)ccc2F)c([N+](=O)[O-])c1 ZINC000017577024 561756459 /nfs/dbraw/zinc/75/64/59/561756459.db2.gz NUASZYUEMGYZPH-NRFANRHFSA-N 0 0 547.356 4.523 3 5 KJBFRN NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1 ZINC000017577064 561756464 /nfs/dbraw/zinc/75/64/64/561756464.db2.gz HYXOFHYEBUWRNP-OAQYLSRUSA-N 0 0 547.356 4.523 3 5 KJBFRN NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1 ZINC000017577069 561756433 /nfs/dbraw/zinc/75/64/33/561756433.db2.gz HYXOFHYEBUWRNP-NRFANRHFSA-N 0 0 547.356 4.523 3 5 KJBFRN NC(=O)C[C@@H](NC(=O)c1ccc(Br)cc1)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1 ZINC000017577151 561756588 /nfs/dbraw/zinc/75/65/88/561756588.db2.gz JYEKKUTXPCWKDV-HXUWFJFHSA-N 0 0 533.329 4.594 3 5 KJBFRN NC(=O)C[C@H](NC(=O)c1ccc(Br)cc1)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1 ZINC000017577157 561756630 /nfs/dbraw/zinc/75/66/30/561756630.db2.gz JYEKKUTXPCWKDV-FQEVSTJZSA-N 0 0 533.329 4.594 3 5 KJBFRN COc1ccccc1CNC(=O)c1cc(-c2ccccc2C)n(C[C@@H]2CC(c3cccc([N+](=O)[O-])c3)=NO2)n1 ZINC000036387278 562060231 /nfs/dbraw/zinc/06/02/31/562060231.db2.gz COFMXHXIUKNMPD-QHCPKHFHSA-N 0 0 525.565 4.899 3 5 KJBFRN COc1ccccc1CNC(=O)c1cc(-c2ccccc2C)n(C[C@H]2CC(c3cccc([N+](=O)[O-])c3)=NO2)n1 ZINC000036387279 562060237 /nfs/dbraw/zinc/06/02/37/562060237.db2.gz COFMXHXIUKNMPD-HSZRJFAPSA-N 0 0 525.565 4.899 3 5 KJBFRN Cc1ccccc1-c1cc(C(=O)NCc2cccs2)nn1C[C@@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000036387282 562060253 /nfs/dbraw/zinc/06/02/53/562060253.db2.gz HCADYXYIJVGGDD-FQEVSTJZSA-N 0 0 501.568 4.951 3 5 KJBFRN Cc1ccccc1-c1cc(C(=O)NCc2cccs2)nn1C[C@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000036387283 562060235 /nfs/dbraw/zinc/06/02/35/562060235.db2.gz HCADYXYIJVGGDD-HXUWFJFHSA-N 0 0 501.568 4.951 3 5 KJBFRN O=C([C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)=NN1c1ccc(Br)cc1)N1CCOC1=O ZINC000038140537 562063066 /nfs/dbraw/zinc/06/30/66/562063066.db2.gz ZLPNMDKCSFFQOR-FYYLOGMGSA-N 0 0 535.354 4.713 3 5 aggregator KJBFRN O=C([C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2ccc(F)cc2)=NN1c1ccc(Br)cc1)N1CCOC1=O ZINC000038140552 562063060 /nfs/dbraw/zinc/06/30/60/562063060.db2.gz CPDYZQONKYSPIH-FYYLOGMGSA-N 0 0 553.344 4.852 3 5 aggregator KJBFRN CN(C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)cc2)c1)C1CCCC1 ZINC000072134146 562727269 /nfs/dbraw/zinc/72/72/69/562727269.db2.gz YOTQLLOCAJWCNR-UHFFFAOYSA-N 0 0 647.754 4.830 3 5 KJBFRN CN(C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)c1)C1CCCC1 ZINC000072134882 562727408 /nfs/dbraw/zinc/72/74/08/562727408.db2.gz ZCVUURRUXOCYHN-RUZDIDTESA-N 0 0 647.754 4.830 3 5 KJBFRN CN(C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)c1)C1CCCC1 ZINC000072134883 562727390 /nfs/dbraw/zinc/72/73/90/562727390.db2.gz ZCVUURRUXOCYHN-VWLOTQADSA-N 0 0 647.754 4.830 3 5 KJBFRN Cc1ccccc1-c1cc(C(=O)NCc2ccc3c(c2)OCO3)nn1C[C@@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000072136685 562728104 /nfs/dbraw/zinc/72/81/04/562728104.db2.gz YDPQNAKKLCUVJC-QFIPXVFZSA-N 0 0 539.548 4.619 3 5 KJBFRN Cc1ccccc1-c1cc(C(=O)NCc2ccc3c(c2)OCO3)nn1C[C@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000072136686 562728098 /nfs/dbraw/zinc/72/80/98/562728098.db2.gz YDPQNAKKLCUVJC-JOCHJYFZSA-N 0 0 539.548 4.619 3 5 KJBFRN CN(C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)cc2)cc1)C1CCCC1 ZINC000072137574 562728345 /nfs/dbraw/zinc/72/83/45/562728345.db2.gz QZWLPEATFXOVOQ-UHFFFAOYSA-N 0 0 647.754 4.830 3 5 KJBFRN CN(C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)cc1)C1CCCC1 ZINC000072137825 562728447 /nfs/dbraw/zinc/72/84/47/562728447.db2.gz SYEIEKIBFQZESE-RUZDIDTESA-N 0 0 647.754 4.830 3 5 KJBFRN CN(C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)cc1)C1CCCC1 ZINC000072137826 562728446 /nfs/dbraw/zinc/72/84/46/562728446.db2.gz SYEIEKIBFQZESE-VWLOTQADSA-N 0 0 647.754 4.830 3 5 KJBFRN CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cc1 ZINC000095569746 562767664 /nfs/dbraw/zinc/76/76/64/562767664.db2.gz PEHSPDATVDIDBP-RBJSKKJNSA-N 0 0 531.634 4.619 3 5 KJBFRN COc1ccc2cc([C@H]3CC=C(COC(C)=O)CN3S(=O)(=O)c3ccccc3[N+](=O)[O-])n(C(=O)OC(C)(C)C)c2c1 ZINC000095599387 562778036 /nfs/dbraw/zinc/77/80/36/562778036.db2.gz HRRZRUODFQRVGE-JOCHJYFZSA-N 0 0 585.635 4.967 3 5 KJBFRN COc1ccc2cc([C@@H]3CC=C(COC(C)=O)CN3S(=O)(=O)c3ccccc3[N+](=O)[O-])n(C(=O)OC(C)(C)C)c2c1 ZINC000095599388 562778081 /nfs/dbraw/zinc/77/80/81/562778081.db2.gz HRRZRUODFQRVGE-QFIPXVFZSA-N 0 0 585.635 4.967 3 5 KJBFRN