smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)NCCCCCC[NH3+])c-2cc1C ZINC000043763975 1069679406 /nfs/dbraw/zinc/67/94/06/1069679406.db2.gz JADGCMMYVXWGNX-AWQADKOQSA-N 1 0 512.698 6.423 50 5 KKBARO O=c1c([N+](=O)[O-])c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccccc2n1-c1ccccc1 ZINC000019772749 193884546 /nfs/dbraw/zinc/88/45/46/193884546.db2.gz CTDYFVLXBZHYTN-UHFFFAOYSA-N 1 0 516.601 5.811 50 5 KKBARO Cc1ccc(N(C[C@@H](O)C[NH+](Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001843735 551714492 /nfs/dbraw/zinc/71/44/92/551714492.db2.gz RLJSEVUAYWBNDD-LJAQVGFWSA-N 1 0 545.661 5.162 50 5 KKBARO COc1ccc(C[C@@H](C)[N@H+](CC(=O)c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)Cc2ccccc2)cc1 ZINC000071257463 553634713 /nfs/dbraw/zinc/63/47/13/553634713.db2.gz GYWPAIAUFMGISM-XMMPIXPASA-N 1 0 524.617 6.499 50 5 KKBARO Cc1ccccc1[C@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000034698825 553991639 /nfs/dbraw/zinc/99/16/39/553991639.db2.gz GZBBTYYYXIUHPN-VIZCGCQYSA-N 1 0 529.656 6.733 50 5 KKBARO COc1cccc([C@H]2C[N@H+](Cc3ccccc3[N+](=O)[O-])C[C@@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000034698911 553991886 /nfs/dbraw/zinc/99/18/86/553991886.db2.gz RJPZXANHKCIOCJ-LEAFIULHSA-N 1 0 519.617 5.757 50 5 KKBARO CCOC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1 ZINC000097995667 554036714 /nfs/dbraw/zinc/03/67/14/554036714.db2.gz BHRDDHMZGRZOAR-UHFFFAOYSA-N 1 0 554.603 5.606 50 5 KKBARO O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCC[NH+]1CCCC1 ZINC000035872630 554087248 /nfs/dbraw/zinc/08/72/48/554087248.db2.gz CJKPVJWYWHGTGM-SANMLTNESA-N 1 0 514.601 5.471 50 5 KKBARO O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NCC[NH+]1CCCCC1 ZINC000035872583 554087336 /nfs/dbraw/zinc/08/73/36/554087336.db2.gz MWJIZYZQCYNQRV-HHHXNRCGSA-N 1 0 528.628 5.861 50 5 KKBARO CC[NH+](CC)CCC[C@H](C)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000098021524 554119175 /nfs/dbraw/zinc/11/91/75/554119175.db2.gz NLXSFTPEFKKGCI-PWUYWRBVSA-N 1 0 558.698 6.886 50 5 KKBARO CC[NH+](CC)CCC[C@@H](C)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000098022861 554119673 /nfs/dbraw/zinc/11/96/73/554119673.db2.gz VZELHTYQSAXZBK-IRPSRAIASA-N 1 0 540.708 6.747 50 5 KKBARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000098022876 554119748 /nfs/dbraw/zinc/11/97/48/554119748.db2.gz BZXOVINCXFGNGR-GIGWZHCTSA-N 1 0 556.682 6.640 50 5 KKBARO CC(C)c1ccc(NC(=O)c2ccc(NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)c([N+](=O)[O-])c2)cc1 ZINC000049767745 554325637 /nfs/dbraw/zinc/32/56/37/554325637.db2.gz LHLWSPMRGXFJLC-UHFFFAOYSA-N 1 0 536.076 6.248 50 5 KKBARO COc1ccc(Oc2ccc([C@H]3[NH2+]C[C@@H](c4ccccc4Cl)c4c5ccccc5[nH]c43)cc2[N+](=O)[O-])cc1 ZINC000053356851 554344871 /nfs/dbraw/zinc/34/48/71/554344871.db2.gz JZRNXBOFRKPUDV-MUAVYFROSA-N 1 0 525.992 7.355 50 5 KKBARO Cc1ccc(S(=O)(=O)N[C@@H](c2c3ccccc3cc3ccccc32)[C@@H]([NH3+])c2c3ccccc3cc3ccccc32)cc1 ZINC000101772726 554837665 /nfs/dbraw/zinc/83/76/65/554837665.db2.gz NUBJNKYOQBGKPS-BCRBLDSWSA-N 1 0 566.726 8.327 50 5 KKBARO O=[N+]([O-])c1ccc(N=[P@@](c2ccccc2)([C@@H]2CCCC=C2[NH+]2CCOCC2)N2CCN(c3ccccc3)CC2)cc1 ZINC000102919369 555145000 /nfs/dbraw/zinc/14/50/00/555145000.db2.gz FYXDJQFXSRYRLG-XCHPQAQBSA-N 1 0 571.662 6.259 50 5 KKBARO O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(C(=O)NC2CCCCC2)c1 ZINC000103024161 555214608 /nfs/dbraw/zinc/21/46/08/555214608.db2.gz KNSVFSOLUMGNBV-UHFFFAOYSA-N 1 0 556.667 5.624 50 5 KKBARO C[C@H](CC[N@H+](C)CC[C@H](C)c1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000103193094 555334038 /nfs/dbraw/zinc/33/40/38/555334038.db2.gz XOEYANGOTQNOTN-RPWUZVMVSA-N 1 0 562.736 6.216 50 5 KKBARO Cc1ccccc1[C@@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000248070688 572253099 /nfs/dbraw/zinc/25/30/99/572253099.db2.gz GZBBTYYYXIUHPN-FREGXXQWSA-N 1 0 529.656 6.733 50 5 KKBARO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N@H+](C)CC3 ZINC000252587338 572266099 /nfs/dbraw/zinc/26/60/99/572266099.db2.gz XOKSQIGOCSEXEF-SIELNBPESA-N 1 0 638.761 7.175 50 5 KKBARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000013096524 553446464 /nfs/dbraw/zinc/44/64/64/553446464.db2.gz YLRZNXSJPJOQCD-UHFFFAOYSA-N 1 0 521.605 6.683 50 5 KKBARO O=c1cc(C[NH+](Cc2cc(=O)oc3ccc4ccccc4c23)C[C@H]2CCCO2)c2c(ccc3ccccc32)o1 ZINC000013149150 553456355 /nfs/dbraw/zinc/45/63/55/553456355.db2.gz DHSCIDOTSSEMDC-RUZDIDTESA-N 1 0 517.581 6.387 50 5 KKBARO Cc1ccc(Sc2ccc([C@@H]3[NH2+]C[C@H](c4ccccc4Cl)c4c5ccccc5[nH]c43)cc2[N+](=O)[O-])cc1 ZINC000072189926 553645903 /nfs/dbraw/zinc/64/59/03/553645903.db2.gz JPBHRXMBDJBGIA-BTYSJIOQSA-N 1 0 526.061 8.014 50 5 KKBARO CC[NH+](CC)CCC[C@H](C)Nc1nc(/C=C/c2c(F)c(F)c(F)c(F)c2F)nc2ccc([N+](=O)[O-])cc21 ZINC000025582165 553811714 /nfs/dbraw/zinc/81/17/14/553811714.db2.gz FYOITMUCKVAKHF-MARXPDLDSA-N 1 0 523.506 6.326 50 5 KKBARO O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NCC[NH+]1CCCC1 ZINC000035872581 554087266 /nfs/dbraw/zinc/08/72/66/554087266.db2.gz NZOFNYLWVYTALK-AREMUKBSSA-N 1 0 514.601 5.471 50 5 KKBARO O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCC[NH+]1CCCC1 ZINC000035872631 554087385 /nfs/dbraw/zinc/08/73/85/554087385.db2.gz CJKPVJWYWHGTGM-AREMUKBSSA-N 1 0 514.601 5.471 50 5 KKBARO C[C@H](CC[N@@H+](C)CC[C@H](C)c1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1 ZINC000098048274 554161053 /nfs/dbraw/zinc/16/10/53/554161053.db2.gz XOEYANGOTQNOTN-BJKOFHAPSA-N 1 0 562.736 6.216 50 5 KKBARO COc1ccc(Oc2ccc([C@@H]3[NH2+]C[C@@H](c4ccccc4Cl)c4c5ccccc5[nH]c43)cc2[N+](=O)[O-])cc1 ZINC000053356848 554345013 /nfs/dbraw/zinc/34/50/13/554345013.db2.gz JZRNXBOFRKPUDV-IADCTJSHSA-N 1 0 525.992 7.355 50 5 KKBARO CC/N=c1/cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)NCCCCCC[NH3+])c-2cc1C ZINC000101149209 554656797 /nfs/dbraw/zinc/65/67/97/554656797.db2.gz JADGCMMYVXWGNX-NUDFZHEQSA-N 1 0 512.698 6.423 50 5 KKBARO CCOC(=O)[C@@H]1CCCN(CCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1 ZINC000102449547 554931290 /nfs/dbraw/zinc/93/12/90/554931290.db2.gz JMDJFLPCXIDHKZ-HXUWFJFHSA-N 1 0 567.686 5.925 50 5 KKBARO O=[N+]([O-])c1ccc(N=[P@@](c2ccccc2)([C@H]2CCCC=C2[NH+]2CCOCC2)N2CCN(c3ccccc3)CC2)cc1 ZINC000102919377 555144967 /nfs/dbraw/zinc/14/49/67/555144967.db2.gz FYXDJQFXSRYRLG-ANPIQPAYSA-N 1 0 571.662 6.259 50 5 KKBARO Cc1ccc(C2=NN(c3ccc(-c4sc(-c5ccccc5)c(-c5ccccc5)[s+]4)cc3)[C@@H](c3ccc([N+](=O)[O-])cc3)C2)s1 ZINC000103547159 555441396 /nfs/dbraw/zinc/44/13/96/555441396.db2.gz LMCXVEAQCKDNKX-WJOKGBTCSA-N 1 0 616.813 10.726 50 5 KKBARO COc1c2c(cc3c1[C@H](CC(=O)[C@@H]1CC[C@@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N+](C)(C)CC3)OCO2 ZINC000253498236 572292371 /nfs/dbraw/zinc/29/23/71/572292371.db2.gz ZZXJOMSIUOUAHV-HHVCWWIOSA-N 1 0 550.760 5.997 50 5 KKBARO CCN1C=C/C(=C/C=C/C=C2/CCCC(/C=C/C=C/c3cc[n+](CC)c4ccc(C(F)(F)F)cc34)=C2C)c2cc(C(F)(F)F)ccc21 ZINC000685944567 1070943806 /nfs/dbraw/zinc/94/38/06/1070943806.db2.gz MWZKQSDJCWIYIM-UHFFFAOYSA-N 1 0 647.727 11.174 50 5 KKBARO Cc1ccc(N(C[C@H](O)C[NH+](Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001843730 551714518 /nfs/dbraw/zinc/71/45/18/551714518.db2.gz RLJSEVUAYWBNDD-GDLZYMKVSA-N 1 0 545.661 5.162 50 5 KKBARO CCOC(=O)[C@@H]1CCCN(CCCNc2cc3oc4ccccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1 ZINC000009461715 553267756 /nfs/dbraw/zinc/26/77/56/553267756.db2.gz GNWCICJEHIWFCV-LJQANCHMSA-N 1 0 525.605 5.018 50 5 KKBARO CC(C)C(=O)NC1CC[N+](Cc2csc(C3CCCCC3)n2)(Cc2csc(C3CCCCC3)n2)CC1 ZINC000069533283 553593433 /nfs/dbraw/zinc/59/34/33/553593433.db2.gz UERRDLICWUELRT-UHFFFAOYSA-O 1 0 529.840 7.147 50 5 KKBARO COc1ccc(Nc2c3cc(NC(=O)Cn4nc([N+](=O)[O-])c(Cl)c4C)ccc3[nH+]c3c2CCCC3)cc1OC ZINC000033356868 553945150 /nfs/dbraw/zinc/94/51/50/553945150.db2.gz WHPNTWGYNJFGEE-UHFFFAOYSA-N 1 0 551.003 5.580 50 5 KKBARO CC[NH+](CC)CCC[C@@H](C)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000098021428 554118725 /nfs/dbraw/zinc/11/87/25/554118725.db2.gz REMJZRLLWPAPJI-FUFSCUOVSA-N 1 0 558.698 6.886 50 5 KKBARO CC[NH+](CC)CCC[C@@H](C)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000098021521 554119173 /nfs/dbraw/zinc/11/91/73/554119173.db2.gz NLXSFTPEFKKGCI-GIGWZHCTSA-N 1 0 558.698 6.886 50 5 KKBARO CC[NH+](CC)CCC[C@@H](C)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000098022863 554119663 /nfs/dbraw/zinc/11/96/63/554119663.db2.gz VZELHTYQSAXZBK-VAVYLYDRSA-N 1 0 540.708 6.747 50 5 KKBARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000098022877 554119763 /nfs/dbraw/zinc/11/97/63/554119763.db2.gz BZXOVINCXFGNGR-OUTSHDOLSA-N 1 0 556.682 6.640 50 5 KKBARO CC/N=c1/cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)NCc3ccc(C[NH3+])cc3)c-2cc1C ZINC000101148804 554656767 /nfs/dbraw/zinc/65/67/67/554656767.db2.gz BWZMWOLFQHWSSO-ONQIKCEGSA-N 1 0 532.688 6.563 50 5 KKBARO CC[NH+](CC)CCC[C@@H](C)NC(=O)C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc([N+](=O)[O-])c1 ZINC000102681182 555005595 /nfs/dbraw/zinc/00/55/95/555005595.db2.gz JDTGKWZYLQSCRC-HLADLETHSA-N 1 0 558.698 6.886 50 5 KKBARO O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000103192867 555334116 /nfs/dbraw/zinc/33/41/16/555334116.db2.gz KECDGCKGAILXJE-YTTGMZPUSA-N 1 0 572.709 6.901 50 5 KKBARO O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000103192870 555334124 /nfs/dbraw/zinc/33/41/24/555334124.db2.gz KECDGCKGAILXJE-JGCGQSQUSA-N 1 0 572.709 6.901 50 5 KKBARO CC(C)N(C[C@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000103435277 555417718 /nfs/dbraw/zinc/41/77/18/555417718.db2.gz BZFAXROOJHIOOQ-ZEQKJWHPSA-N 1 0 543.561 6.519 50 5 KKBARO CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](CC)(CC)CC)c(I)c1 ZINC000150525934 571520344 /nfs/dbraw/zinc/52/03/44/571520344.db2.gz HTOSZSOSKRJSFM-UHFFFAOYSA-N 1 0 674.381 7.471 50 5 KKBARO CC[NH+](CC)CCC[C@@H](C)Nc1nc(/C=C/c2c(F)c(F)c(F)c(F)c2F)nc2ccc([N+](=O)[O-])cc21 ZINC000025582159 553811646 /nfs/dbraw/zinc/81/16/46/553811646.db2.gz FYOITMUCKVAKHF-CFRMROPGSA-N 1 0 523.506 6.326 50 5 KKBARO Cn1cnnc1Sc1ccc([C@@H]2[NH2+]C[C@H](c3ccc(Cl)cc3Cl)c3c4ccccc4[nH]c32)cc1[N+](=O)[O-] ZINC000097982285 554000888 /nfs/dbraw/zinc/00/08/88/554000888.db2.gz AVDHCTSNRUJZTD-KOSHJBKYSA-N 1 0 551.459 6.487 50 5 KKBARO CC[NH+](CC)CCC[C@H](C)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000098021522 554119190 /nfs/dbraw/zinc/11/91/90/554119190.db2.gz NLXSFTPEFKKGCI-OUTSHDOLSA-N 1 0 558.698 6.886 50 5 KKBARO CC[NH+](CC)CCC[C@H](C)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000098022862 554119727 /nfs/dbraw/zinc/11/97/27/554119727.db2.gz VZELHTYQSAXZBK-SVEHJYQDSA-N 1 0 540.708 6.747 50 5 KKBARO COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000100057432 554197102 /nfs/dbraw/zinc/19/71/02/554197102.db2.gz SVJMLYUFVDMUHP-MGBGTMOVSA-N 1 0 609.723 6.018 50 5 in-man KKBARO O=C(C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc([N+](=O)[O-])c1)NCC[NH+]1CCCC1 ZINC000037381114 554237742 /nfs/dbraw/zinc/23/77/42/554237742.db2.gz KYPSLKHYXRVSJV-HHHXNRCGSA-N 1 0 514.601 5.471 50 5 KKBARO O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc([N+](=O)[O-])c1)NCC[NH+]1CCCC1 ZINC000037381111 554237775 /nfs/dbraw/zinc/23/77/75/554237775.db2.gz KYPSLKHYXRVSJV-MHZLTWQESA-N 1 0 514.601 5.471 50 5 KKBARO CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(OCCC[NH+](CCCC)CCCC)cc1 ZINC000038386081 554274689 /nfs/dbraw/zinc/27/46/89/554274689.db2.gz YIYARJKYRBMMJG-UHFFFAOYSA-N 1 0 508.659 7.586 50 5 KKBARO COc1ccc(Oc2ccc([C@@H]3[NH2+]C[C@H](c4ccccc4Cl)c4c5ccccc5[nH]c43)cc2[N+](=O)[O-])cc1 ZINC000053356843 554344935 /nfs/dbraw/zinc/34/49/35/554344935.db2.gz JZRNXBOFRKPUDV-BTYSJIOQSA-N 1 0 525.992 7.355 50 5 KKBARO C[C@@H]1CN(CCCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C[C@H](C)O1 ZINC000101025694 554563851 /nfs/dbraw/zinc/56/38/51/554563851.db2.gz ZPTUJUIJPSRSCZ-BGYRXZFFSA-N 1 0 539.676 6.150 50 5 KKBARO COc1ccc(OCC[N+](C)(Cc2csc(Nc3ccccc3)n2)Cc2csc(Nc3ccccc3)n2)cc1 ZINC000102773643 555062223 /nfs/dbraw/zinc/06/22/23/555062223.db2.gz OKCACRSXISAXHI-UHFFFAOYSA-N 1 0 558.753 7.321 50 5 KKBARO Cc1ccccc1[C@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000105042047 571390252 /nfs/dbraw/zinc/39/02/52/571390252.db2.gz GZBBTYYYXIUHPN-YZNIXAGQSA-N 1 0 529.656 6.733 50 5 KKBARO COc1ccc(Cl)cc1C(=O)Nc1cc2c(cc1NC(=O)c1cc(Cl)ccc1OC)[n+](=O)c1ccccc1n2O ZINC000367881758 572155346 /nfs/dbraw/zinc/15/53/46/572155346.db2.gz DNCBNKZLMONBGV-UHFFFAOYSA-O 1 0 580.404 5.775 50 5 KKBARO CC1CC[NH+](CCC(=O)Nc2sc3c(c2C(=O)Nc2cccc([N+](=O)[O-])c2)CC[C@H](C(C)(C)C)C3)CC1 ZINC000015946937 553544915 /nfs/dbraw/zinc/54/49/15/553544915.db2.gz YEUBUDIQEBUXRP-IBGZPJMESA-N 1 0 526.703 6.120 50 5 KKBARO Cc1ccc(CN2C(=O)CSc3ccc(NC(=O)Nc4c5ccccc5nc5ccccc54)cc32)cc1 ZINC000020385816 553643826 /nfs/dbraw/zinc/64/38/26/553643826.db2.gz GVZQWZOFBLGKSD-UHFFFAOYSA-N 1 0 504.615 6.401 50 5 KKBARO COc1cccc(NC(=O)c2ccc(NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)c([N+](=O)[O-])c2)c1 ZINC000020677725 553687780 /nfs/dbraw/zinc/68/77/80/553687780.db2.gz PNOYYRNKRKADHM-UHFFFAOYSA-N 1 0 524.021 5.133 50 5 KKBARO Cc1ccc(N(C[C@@H](O)C[NH+](Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000028642307 553843292 /nfs/dbraw/zinc/84/32/92/553843292.db2.gz YLOZAUDJNATGCP-NDEPHWFRSA-N 1 0 545.661 5.162 50 5 KKBARO COc1cccc([C@H]2C[N@H+](Cc3ccccc3[N+](=O)[O-])C[C@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000034698910 553992023 /nfs/dbraw/zinc/99/20/23/553992023.db2.gz RJPZXANHKCIOCJ-LBNVMWSVSA-N 1 0 519.617 5.757 50 5 KKBARO CC[NH+](CC)CCC[C@@H](C)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000098021426 554118645 /nfs/dbraw/zinc/11/86/45/554118645.db2.gz REMJZRLLWPAPJI-GIGWZHCTSA-N 1 0 558.698 6.886 50 5 KKBARO COc1ccc(CCNC(=O)CSc2nc3ccc(Br)cc3c3nc4ccccc4n32)cc1OC ZINC000050861798 554328149 /nfs/dbraw/zinc/32/81/49/554328149.db2.gz HPGMMHVMQBDSBY-UHFFFAOYSA-N 1 0 551.466 5.266 50 5 KKBARO Cc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN32)cc1 ZINC000101671314 554824717 /nfs/dbraw/zinc/82/47/17/554824717.db2.gz ZYXGEGNZIYMEEU-GGKJBDKJSA-N 1 0 555.590 5.885 50 5 KKBARO O=C(NCc1ccccc1)C1CC[N+](Cc2csc(Nc3ccccc3)n2)(Cc2csc(Nc3ccccc3)n2)CC1 ZINC000102704697 555013916 /nfs/dbraw/zinc/01/39/16/555013916.db2.gz ALWIBHSJBUWDPU-UHFFFAOYSA-O 1 0 595.818 7.330 50 5 KKBARO CC(C)N(C[C@@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000103190179 555333165 /nfs/dbraw/zinc/33/31/65/555333165.db2.gz CTVVXNGNSQZUGW-WNCULLNHSA-N 1 0 543.561 6.519 50 5 KKBARO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000253373068 572282128 /nfs/dbraw/zinc/28/21/28/572282128.db2.gz HPEVXTCHWZUTIR-MXMCVKMKSA-N 1 0 599.643 6.364 50 5 KKBARO COc1c2c(cc3c1[C@H](CC(=O)[C@@H]1CC[C@@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N+](C)(C)CC3)OCO2 ZINC000253498238 572292354 /nfs/dbraw/zinc/29/23/54/572292354.db2.gz ZZXJOMSIUOUAHV-KQURCIIDSA-N 1 0 550.760 5.997 50 5 KKBARO O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000230018527 1071247935 /nfs/dbraw/zinc/24/79/35/1071247935.db2.gz BTNNBBAJKPBJBU-CKPORNQBSA-N 1 0 541.563 5.577 50 5 KKBARO CCCC[NH+](CCCC)CCCN1CC(=O)N2[C@H](c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002094759 551760816 /nfs/dbraw/zinc/76/08/16/551760816.db2.gz COAOCXQICIJTEL-BHBYDHKZSA-N 1 0 545.684 5.053 50 5 biogenic KKBARO COc1ccc([C@H]2[NH2+]CCc3c4cc(OCc5ccccc5)ccc4[nH]c32)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000002119157 551769835 /nfs/dbraw/zinc/76/98/35/551769835.db2.gz QWMDFCYRRJPCCR-MUUNZHRXSA-N 1 0 509.566 5.144 50 5 biogenic KKBARO C[C@H]1CCC[N@H+](CCCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1 ZINC000008744450 553134231 /nfs/dbraw/zinc/13/42/31/553134231.db2.gz VDQXLHDNELSSNI-FQEVSTJZSA-N 1 0 523.677 6.772 50 5 KKBARO Cc1cccc2oc3cc(NCCC[N@@H+](C)Cc4ccccc4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12 ZINC000009465247 553269561 /nfs/dbraw/zinc/26/95/61/553269561.db2.gz DVTHQEZYWUTQBX-UHFFFAOYSA-N 1 0 503.602 6.183 50 5 KKBARO Cc1ccc(NC(=O)c2ccc(NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)c([N+](=O)[O-])c2)cc1F ZINC000020677729 553687733 /nfs/dbraw/zinc/68/77/33/553687733.db2.gz HKZWSVUSGXAONG-UHFFFAOYSA-N 1 0 526.012 5.572 50 5 KKBARO C[N@H+](Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F)Cc1ccccc1 ZINC000027110029 553825325 /nfs/dbraw/zinc/82/53/25/553825325.db2.gz OFYNAZUAUPZGAX-UHFFFAOYSA-N 1 0 624.669 6.748 50 5 KKBARO COc1ccc(Nc2c3cc(NC(=O)Cn4nc(C)c([N+](=O)[O-])c4C)ccc3[nH+]c3c2CCCC3)cc1OC ZINC000029752638 553854040 /nfs/dbraw/zinc/85/40/40/553854040.db2.gz IJZZQZGLEIQRPV-UHFFFAOYSA-N 1 0 530.585 5.235 50 5 KKBARO Cc1ccc(Sc2ccc([C@H]3[NH2+]C[C@H](c4ccccc4Cl)c4c5ccccc5[nH]c43)cc2[N+](=O)[O-])cc1 ZINC000053356561 554345020 /nfs/dbraw/zinc/34/50/20/554345020.db2.gz JPBHRXMBDJBGIA-RNWIMVQKSA-N 1 0 526.061 8.014 50 5 KKBARO COc1ccc(Nc2c3cc(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)ccc3[nH+]c3c2CCCC3)cc1OC ZINC000101193430 554671387 /nfs/dbraw/zinc/67/13/87/554671387.db2.gz JMJWCJCPSTUPAE-UHFFFAOYSA-N 1 0 532.984 6.688 50 5 KKBARO CC(C)(C)c1ccc2[nH]c3c(cc(NCCC[NH2+]Cc4ccc5c(c4)OCO5)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000101762760 554836942 /nfs/dbraw/zinc/83/69/42/554836942.db2.gz DXMSIXPWVUJLGJ-UHFFFAOYSA-N 1 0 575.665 6.559 50 5 KKBARO CCOC(=O)c1c2c(sc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)CCC2 ZINC000102439594 554929183 /nfs/dbraw/zinc/92/91/83/554929183.db2.gz MTGQKOUIIMHRPT-UHFFFAOYSA-N 1 0 610.736 6.486 50 5 KKBARO O=C(Nc1cc(F)cc(F)c1)c1ccc(NCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1 ZINC000102775647 555062696 /nfs/dbraw/zinc/06/26/96/555062696.db2.gz WNIPEFULWDRRJD-UHFFFAOYSA-N 1 0 529.975 5.403 50 5 KKBARO O=[N+]([O-])c1ccc(N=[P@](c2ccccc2)([C@@H]2CCCC=C2[NH+]2CCOCC2)N2CCN(c3ccccc3)CC2)cc1 ZINC000102919367 555144987 /nfs/dbraw/zinc/14/49/87/555144987.db2.gz FYXDJQFXSRYRLG-FICSEENJSA-N 1 0 571.662 6.259 50 5 KKBARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000103074924 555254742 /nfs/dbraw/zinc/25/47/42/555254742.db2.gz BZXOVINCXFGNGR-PWUYWRBVSA-N 1 0 556.682 6.640 50 5 KKBARO COc1cccc([C@@H]2C[N@H+](Cc3ccccc3[N+](=O)[O-])C[C@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000245329195 572235665 /nfs/dbraw/zinc/23/56/65/572235665.db2.gz RJPZXANHKCIOCJ-LSYYVWMOSA-N 1 0 519.617 5.757 50 5 KKBARO Cc1ccccc1[C@@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000248089528 572253447 /nfs/dbraw/zinc/25/34/47/572253447.db2.gz LZXRRHHZARQLRL-SUYBVONHSA-N 1 0 529.656 6.733 50 5 KKBARO COc1ccc([C@H]2[NH2+]CCc3c4cc(OCc5ccccc5)ccc4[nH]c32)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000001794271 551702350 /nfs/dbraw/zinc/70/23/50/551702350.db2.gz XTYWUTFKCAARSY-GDLZYMKVSA-N 1 0 537.620 5.760 50 5 biogenic KKBARO COc1cc(C[C@@H]2c3cc(OCc4ccccc4)c(OC)cc3CC[N+]2(C)C)ccc1OCc1ccccc1 ZINC000003053614 552279556 /nfs/dbraw/zinc/27/95/56/552279556.db2.gz IEKAEFRKKRWNSB-SSEXGKCCSA-N 1 0 524.681 6.778 50 5 KKBARO CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(Oc3ccc4ccccc4c3Cl)c(Cl)c2)CC1 ZINC000006078565 552529859 /nfs/dbraw/zinc/52/98/59/552529859.db2.gz FTSHJVMJZMTPPL-UHFFFAOYSA-N 1 0 565.457 7.241 50 5 KKBARO CC[NH+]1CCN(c2ccc(Nc3nc(/C=C/c4ccc(Cl)cc4)nc4cc5ccccc5cc43)cc2)CC1 ZINC000009070673 553207070 /nfs/dbraw/zinc/20/70/70/553207070.db2.gz SOFRAPYDFFZZEY-CXUHLZMHSA-N 1 0 520.080 7.492 50 5 KKBARO COc1c2c(cc3c1[C@H](CC(=O)[C@@H]1CC[C@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N+](C)(C)CC3)OCO2 ZINC000070672476 553602460 /nfs/dbraw/zinc/60/24/60/553602460.db2.gz ZZXJOMSIUOUAHV-BGPJOFBZSA-N 1 0 550.760 5.997 50 5 biogenic KKBARO COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C[N@H+](C)CCC(c2ccccc2)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019685790 553615348 /nfs/dbraw/zinc/61/53/48/553615348.db2.gz ZDXUKAKRHYTAKV-XIFFEERXSA-N 1 0 611.739 6.478 50 5 world KKBARO COc1cc(Br)c(C[N+]2(CCOCC[C@H]3CC[C@@H]4C[C@H]3C4(C)C)CCOCC2)cc1OC ZINC000095889834 553714798 /nfs/dbraw/zinc/71/47/98/553714798.db2.gz DDHUTBKXLWCZCO-CEMLEFRQSA-N 1 0 511.521 5.292 50 5 KKBARO COc1cc(Br)c(C[N+]2(CCOCC[C@H]3CC[C@H]4C[C@@H]3C4(C)C)CCOCC2)cc1OC ZINC000022065909 553725494 /nfs/dbraw/zinc/72/54/94/553725494.db2.gz DDHUTBKXLWCZCO-HJNYFJLDSA-N 1 0 511.521 5.292 50 5 in-man KKBARO O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NCC[NH+]1CCCCC1 ZINC000035872582 554087309 /nfs/dbraw/zinc/08/73/09/554087309.db2.gz MWJIZYZQCYNQRV-MHZLTWQESA-N 1 0 528.628 5.861 50 5 KKBARO CC[NH+](CC)CCC[C@H](C)NC(=O)C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000098021427 554118710 /nfs/dbraw/zinc/11/87/10/554118710.db2.gz REMJZRLLWPAPJI-OUTSHDOLSA-N 1 0 558.698 6.886 50 5 KKBARO CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C(C)C)CC2)c1CN(CC(C)C)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000101032486 554565069 /nfs/dbraw/zinc/56/50/69/554565069.db2.gz BVVZBMBRJIENGH-UHFFFAOYSA-N 1 0 550.679 5.311 50 5 KKBARO CCOC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000101174434 554662423 /nfs/dbraw/zinc/66/24/23/554662423.db2.gz FLIRHVWZMRRHHD-UKTHLTGXSA-N 1 0 549.027 5.399 50 5 KKBARO CCOC(=O)[C@H]1CCCN(CCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1 ZINC000102449550 554931233 /nfs/dbraw/zinc/93/12/33/554931233.db2.gz JMDJFLPCXIDHKZ-FQEVSTJZSA-N 1 0 567.686 5.925 50 5 KKBARO O=[N+]([O-])c1ccc(N=[P@](c2ccccc2)([C@H]2CCCC=C2[NH+]2CCOCC2)N2CCN(c3ccccc3)CC2)cc1 ZINC000102919373 555145010 /nfs/dbraw/zinc/14/50/10/555145010.db2.gz FYXDJQFXSRYRLG-KMAYNHJMSA-N 1 0 571.662 6.259 50 5 KKBARO C[C@@H](CC[N@H+](C)CC[C@H](C)c1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000103193089 555334072 /nfs/dbraw/zinc/33/40/72/555334072.db2.gz XOEYANGOTQNOTN-ZEQRLZLVSA-N 1 0 562.736 6.216 50 5 KKBARO COc1cccc([C@@H]2C[N@H+](Cc3ccccc3[N+](=O)[O-])C[C@@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000105041336 571390226 /nfs/dbraw/zinc/39/02/26/571390226.db2.gz RJPZXANHKCIOCJ-NAKRPHOHSA-N 1 0 519.617 5.757 50 5 KKBARO C[N+](Cc1coc(-c2ccccc2)n1)(Cc1coc(-c2ccccc2)n1)Cc1coc(-c2ccccc2)n1 ZINC000241160548 572197086 /nfs/dbraw/zinc/19/70/86/572197086.db2.gz JYCPDGVMKDWXTQ-UHFFFAOYSA-N 1 0 503.582 6.999 50 5 KKBARO CC(C)N(C[C@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000245326011 572232473 /nfs/dbraw/zinc/23/24/73/572232473.db2.gz CTVVXNGNSQZUGW-KCWPFWIISA-N 1 0 543.561 6.519 50 5 KKBARO COc1ccc([C@@H]2[NH2+]CCc3c4cc(OCc5ccccc5)ccc4[nH]c32)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000001794268 551702334 /nfs/dbraw/zinc/70/23/34/551702334.db2.gz XTYWUTFKCAARSY-LJAQVGFWSA-N 1 0 537.620 5.760 50 5 biogenic KKBARO COc1ccc([C@@H]2[NH2+]CCc3c4cc(OCc5ccccc5)ccc4[nH]c32)cc1COc1ccc([N+](=O)[O-])cc1 ZINC000001825575 551709983 /nfs/dbraw/zinc/70/99/83/551709983.db2.gz YRPNPOOXXSDXSV-HKBQPEDESA-N 1 0 535.600 6.478 50 5 biogenic KKBARO CC[N+](CC)(CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1)Cc1nc2ccccc2[nH]1 ZINC000012523779 553383198 /nfs/dbraw/zinc/38/31/98/553383198.db2.gz XHGFJGJLXUHZJA-UHFFFAOYSA-N 1 0 513.602 6.815 50 5 KKBARO O=c1cc(C[NH+](Cc2cc(=O)oc3ccc4ccccc4c23)C[C@@H]2CCCO2)c2c(ccc3ccccc32)o1 ZINC000013149149 553456346 /nfs/dbraw/zinc/45/63/46/553456346.db2.gz DHSCIDOTSSEMDC-VWLOTQADSA-N 1 0 517.581 6.387 50 5 KKBARO CC1CC[NH+](CCC(=O)Nc2sc3c(c2C(=O)Nc2cccc([N+](=O)[O-])c2)CC[C@@H](C(C)(C)C)C3)CC1 ZINC000015946939 553544878 /nfs/dbraw/zinc/54/48/78/553544878.db2.gz YEUBUDIQEBUXRP-LJQANCHMSA-N 1 0 526.703 6.120 50 5 KKBARO COc1c2c(cc3c1[C@@H](CC(=O)[C@@H]1CC[C@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N+](C)(C)CC3)OCO2 ZINC000070672471 553602442 /nfs/dbraw/zinc/60/24/42/553602442.db2.gz ZZXJOMSIUOUAHV-KKEWRFIOSA-N 1 0 550.760 5.997 50 5 biogenic KKBARO CC[NH+](CC)CCC[C@H](C)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1 ZINC000098021429 554118638 /nfs/dbraw/zinc/11/86/38/554118638.db2.gz REMJZRLLWPAPJI-PWUYWRBVSA-N 1 0 558.698 6.886 50 5 KKBARO Cn1cnnc1Sc1ccc([C@@H]2[NH2+]C[C@@H](c3ccc(Cl)cc3Cl)c3c4ccccc4[nH]c32)cc1[N+](=O)[O-] ZINC000053356858 554345007 /nfs/dbraw/zinc/34/50/07/554345007.db2.gz AVDHCTSNRUJZTD-UUOWRZLLSA-N 1 0 551.459 6.487 50 5 KKBARO CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CC[NH+](Cc3ccccc3)CC2)sc2c1CCCC2 ZINC000059706528 554426216 /nfs/dbraw/zinc/42/62/16/554426216.db2.gz MCHMCUJNESZUOB-UHFFFAOYSA-N 1 0 548.665 5.286 50 5 KKBARO C[N@H+](CCCNc1cc2oc3cc(C(C)(C)C)ccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12)Cc1ccccc1 ZINC000101030555 554564929 /nfs/dbraw/zinc/56/49/29/554564929.db2.gz DPKKZTPXANSIMJ-UHFFFAOYSA-N 1 0 545.683 7.172 50 5 KKBARO COc1ccc(Nc2c3cc(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)ccc3[nH+]c3c2CCCC3)cc1OC ZINC000101193463 554671275 /nfs/dbraw/zinc/67/12/75/554671275.db2.gz SMVHNGGOEJKOHW-UHFFFAOYSA-N 1 0 528.565 6.044 50 5 KKBARO O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(NCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1 ZINC000101668426 554822834 /nfs/dbraw/zinc/82/28/34/554822834.db2.gz KVRSPLRAIFONHT-UHFFFAOYSA-N 1 0 561.992 6.144 50 5 KKBARO CC(C)CN(C[C@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1 ZINC000102099025 554880654 /nfs/dbraw/zinc/88/06/54/554880654.db2.gz NCXGHNFYCSBDIO-XNMGPUDCSA-N 1 0 539.598 6.628 50 5 KKBARO CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)cnn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000102132478 554886693 /nfs/dbraw/zinc/88/66/93/554886693.db2.gz RXJQNDUIGXFUMR-UHFFFAOYSA-N 1 0 588.709 5.073 50 5 KKBARO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@@+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N@H+](C)CC3 ZINC000252587337 572266070 /nfs/dbraw/zinc/26/60/70/572266070.db2.gz XOKSQIGOCSEXEF-MBXRFEBBSA-N 1 0 638.761 7.175 50 5 KKBARO COc1ccc([C@H]2[NH2+]CCc3c4cc(OCc5ccccc5)ccc4[nH]c32)cc1COc1ccc([N+](=O)[O-])cc1 ZINC000001825576 551710001 /nfs/dbraw/zinc/71/00/01/551710001.db2.gz YRPNPOOXXSDXSV-WJOKGBTCSA-N 1 0 535.600 6.478 50 5 biogenic KKBARO CCCC[NH+](CCCC)CCCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000002094761 551760786 /nfs/dbraw/zinc/76/07/86/551760786.db2.gz COAOCXQICIJTEL-FIBWVYCGSA-N 1 0 545.684 5.053 50 5 biogenic KKBARO O=[N+]([O-])c1cc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1Sc1ccc(Cl)cc1 ZINC000012959647 553430557 /nfs/dbraw/zinc/43/05/57/553430557.db2.gz BAVDRKNLIQWVIM-UHFFFAOYSA-N 1 0 530.093 7.307 50 5 KKBARO CC[NH+](CC)CCC[C@H](C)Nc1nc(/C=C/c2c(Cl)cc(Cl)cc2Cl)nc2ccc([N+](=O)[O-])cc21 ZINC000095721703 553710089 /nfs/dbraw/zinc/71/00/89/553710089.db2.gz SFSURYKWLUDZIH-SOGBHIHOSA-N 1 0 536.891 7.591 50 5 KKBARO O=[N+]([O-])c1cc(Br)cc2c3cc(Br)ccc3n(C[C@H](O)C[NH+]3CCCCC3)c21 ZINC000096564045 553755887 /nfs/dbraw/zinc/75/58/87/553755887.db2.gz DVDZCQFLFOKNGO-OAHLLOKOSA-N 1 0 511.214 5.075 50 5 KKBARO CCOc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000033358524 553956292 /nfs/dbraw/zinc/95/62/92/553956292.db2.gz GZIFXSNRLVTFIW-UHFFFAOYSA-N 1 0 536.632 6.157 50 5 KKBARO Cc1ccccc1[C@@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000034698822 553991563 /nfs/dbraw/zinc/99/15/63/553991563.db2.gz LZXRRHHZARQLRL-MXBOTTGLSA-N 1 0 529.656 6.733 50 5 KKBARO O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NCC[NH+]1CCCCC1 ZINC000035872510 554087094 /nfs/dbraw/zinc/08/70/94/554087094.db2.gz MHZANOLKUPLUSC-HHHXNRCGSA-N 1 0 510.638 5.722 50 5 KKBARO C[C@H](CC[N@H+](C)CC[C@@H](C)c1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000098048275 554161036 /nfs/dbraw/zinc/16/10/36/554161036.db2.gz XOEYANGOTQNOTN-DNQXCXABSA-N 1 0 562.736 6.216 50 5 KKBARO COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000100001967 554177460 /nfs/dbraw/zinc/17/74/60/554177460.db2.gz SVJMLYUFVDMUHP-XIFFEERXSA-N 1 0 609.723 6.018 50 5 in-man KKBARO CN(C)c1ccc(Nc2cc3nc4ccc(N(C)C)cc4[n+](-c4ccccc4)c3cc2Nc2ccccc2)cc1 ZINC000043199470 554297675 /nfs/dbraw/zinc/29/76/75/554297675.db2.gz FFRWCEYBCHIIKE-UHFFFAOYSA-O 1 0 525.680 7.284 50 5 KKBARO COc1ccc(Oc2ccc([C@H]3[NH2+]C[C@H](c4ccccc4Cl)c4c5ccccc5[nH]c43)cc2[N+](=O)[O-])cc1 ZINC000053356845 554344996 /nfs/dbraw/zinc/34/49/96/554344996.db2.gz JZRNXBOFRKPUDV-RNWIMVQKSA-N 1 0 525.992 7.355 50 5 KKBARO CCOC(=O)c1c2cc(Oc3ncnc(N4CCCCC4)c3[N+](=O)[O-])ccc2n(-c2ccc(OC)cc2)c1C[NH+](CC)CC ZINC000103560650 555448955 /nfs/dbraw/zinc/44/89/55/555448955.db2.gz CDHXEGHPCSVHJF-UHFFFAOYSA-N 1 0 602.692 6.138 50 5 KKBARO CCCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000103288076 571361646 /nfs/dbraw/zinc/36/16/46/571361646.db2.gz RWNXCLOGXUGYJO-HATVSKDLSA-N 1 0 599.643 6.365 50 5 KKBARO Cc1ccccc1[C@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000105041680 571390214 /nfs/dbraw/zinc/39/02/14/571390214.db2.gz LZXRRHHZARQLRL-HVNZXBJASA-N 1 0 529.656 6.733 50 5 KKBARO O=C(Nc1cc2c(cc1NC(=O)c1ccc(Cl)cc1)[n+](=O)c1ccccc1n2O)c1ccc(Cl)cc1 ZINC000368131193 572155381 /nfs/dbraw/zinc/15/53/81/572155381.db2.gz ZKVOQNZYGUOUHY-UHFFFAOYSA-O 1 0 520.352 5.758 50 5 KKBARO COc1c2c(cc3c1[C@H](CC(=O)[C@@H]1CC[C@@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]14C)[N+](C)(C)CC3)OCO2 ZINC000253498239 572292361 /nfs/dbraw/zinc/29/23/61/572292361.db2.gz ZZXJOMSIUOUAHV-NANMOUTKSA-N 1 0 550.760 5.997 50 5 KKBARO Cc1ccc(S(=O)(=O)N(C[C@@H](O)C[NH+](Cc2ccccc2)Cc2ccccc2)c2cccc([N+](=O)[O-])c2)cc1 ZINC000001755558 551693510 /nfs/dbraw/zinc/69/35/10/551693510.db2.gz PSRUPYSTPPRIPQ-LJAQVGFWSA-N 1 0 545.661 5.162 50 5 KKBARO COc1ccc([C@H]2[NH2+]CCc3c4cc(OCc5ccccc5)ccc4[nH]c32)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000001792448 551701900 /nfs/dbraw/zinc/70/19/00/551701900.db2.gz RAWZGESMSUPYKV-JGCGQSQUSA-N 1 0 549.627 6.786 50 5 biogenic KKBARO COc1cc(C[C@H]2c3cc(OCc4ccccc4)c(OC)cc3CC[N+]2(C)C)ccc1OCc1ccccc1 ZINC000003053617 552279522 /nfs/dbraw/zinc/27/95/22/552279522.db2.gz IEKAEFRKKRWNSB-PMERELPUSA-N 1 0 524.681 6.778 50 5 KKBARO CCOC(=O)c1c2ccc(Br)c(OCC[NH+](CC)CC)c2sc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004065699 552432425 /nfs/dbraw/zinc/43/24/25/552432425.db2.gz KWFDOTRLAGXFQP-UHFFFAOYSA-N 1 0 564.458 5.722 50 5 KKBARO COc1ccc(Nc2c3cc(NC(=O)Cc4ccc([N+](=O)[O-])cc4)ccc3[nH+]c3c2CCCC3)cc1OC ZINC000020105331 553689443 /nfs/dbraw/zinc/68/94/43/553689443.db2.gz QPSNKOKSDVVXNN-UHFFFAOYSA-N 1 0 512.566 5.964 50 5 KKBARO COc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCCC3)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000096275894 553732970 /nfs/dbraw/zinc/73/29/70/553732970.db2.gz TVYKTARJPCZTPD-NDEPHWFRSA-N 1 0 526.637 5.340 50 5 KKBARO COc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCCC3)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000096275895 553732974 /nfs/dbraw/zinc/73/29/74/553732974.db2.gz TVYKTARJPCZTPD-MUUNZHRXSA-N 1 0 526.637 5.340 50 5 KKBARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1 ZINC000097945992 553775980 /nfs/dbraw/zinc/77/59/80/553775980.db2.gz RLRXOZQWGWEZRV-UHFFFAOYSA-N 1 0 540.576 5.216 50 5 KKBARO CC[NH+]1CCN([P@@](=Nc2ccc([N+](=O)[O-])cc2Br)(c2c(C)cn(-c3ccccc3)c2C)C(C)(C)C)CC1 ZINC000097984884 554019307 /nfs/dbraw/zinc/01/93/07/554019307.db2.gz LIZAQSLJKDJCSB-QNGWXLTQSA-N 1 0 586.515 7.274 50 5 KKBARO CCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CC[NH+](C(C)C)CC1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000034835389 554019560 /nfs/dbraw/zinc/01/95/60/554019560.db2.gz VFERPVMTHHBHEV-UHFFFAOYSA-N 1 0 536.652 5.065 50 5 KKBARO O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NCC[NH+]1CCCC1 ZINC000035872580 554086983 /nfs/dbraw/zinc/08/69/83/554086983.db2.gz NZOFNYLWVYTALK-SANMLTNESA-N 1 0 514.601 5.471 50 5 KKBARO Cn1cnnc1Sc1ccc([C@H]2[NH2+]C[C@H](c3ccc(Cl)cc3Cl)c3c4ccccc4[nH]c32)cc1[N+](=O)[O-] ZINC000053356854 554344863 /nfs/dbraw/zinc/34/48/63/554344863.db2.gz AVDHCTSNRUJZTD-HOYKHHGWSA-N 1 0 551.459 6.487 50 5 KKBARO CCOc1ccc(NC(=O)c2ccc(NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)c([N+](=O)[O-])c2)cc1 ZINC000101668934 554822814 /nfs/dbraw/zinc/82/28/14/554822814.db2.gz SQFSFDQFIWJCQG-UHFFFAOYSA-N 1 0 538.048 5.523 50 5 KKBARO CC(C)N(C[C@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000103190183 555333218 /nfs/dbraw/zinc/33/32/18/555333218.db2.gz CTVVXNGNSQZUGW-YIXXDRMTSA-N 1 0 543.561 6.519 50 5 KKBARO C[NH+](CCCN1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O)CCCN1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O ZINC000150357256 571463372 /nfs/dbraw/zinc/46/33/72/571463372.db2.gz RZKJSPMCHNNFSG-UHFFFAOYSA-N 1 0 679.642 5.692 50 5 KKBARO Cc1ccc(-c2nc(CSc3ccc(S(=O)(=O)N4CC[N+](C)(Cc5csc(-c6ccc(C)cc6)n5)CC4)cn3)cs2)cc1 ZINC000150445191 571500190 /nfs/dbraw/zinc/50/01/90/571500190.db2.gz UDFFKVSXMOZMSX-UHFFFAOYSA-N 1 0 648.925 6.889 50 5 KKBARO C[C@@H]1CCC[N@H+](CCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1 ZINC000009013182 553199927 /nfs/dbraw/zinc/19/99/27/553199927.db2.gz SSYMYANOWROWJI-LJQANCHMSA-N 1 0 509.650 6.382 50 5 KKBARO CC[NH+](CC)CCN(C(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1nc2cc3c(cc2s1)OCCO3 ZINC000010066933 553327812 /nfs/dbraw/zinc/32/78/12/553327812.db2.gz QYLFVDFRJSLGIE-UHFFFAOYSA-N 1 0 512.613 5.179 50 5 KKBARO CCCC[NH2+][C@H](c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000012420156 553365856 /nfs/dbraw/zinc/36/58/56/553365856.db2.gz JGRPMBJROBKLTM-DEOSSOPVSA-N 1 0 518.639 6.391 50 5 KKBARO COc1c2c(cc3c1[C@@H](CC(=O)[C@H]1CC[C@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N+](C)(C)CC3)OCO2 ZINC000070672469 553602395 /nfs/dbraw/zinc/60/23/95/553602395.db2.gz ZZXJOMSIUOUAHV-JBOMIKOYSA-N 1 0 550.760 5.997 50 5 biogenic KKBARO COc1ccc(C[C@H](C)[N@H+](CC(=O)c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)Cc2ccccc2)cc1 ZINC000071257462 553634770 /nfs/dbraw/zinc/63/47/70/553634770.db2.gz GYWPAIAUFMGISM-DEOSSOPVSA-N 1 0 524.617 6.499 50 5 KKBARO CC[NH+](CC)CCC[C@@H](C)Nc1nc(/C=C/c2c(Cl)cc(Cl)cc2Cl)nc2ccc([N+](=O)[O-])cc21 ZINC000095721701 553710120 /nfs/dbraw/zinc/71/01/20/553710120.db2.gz SFSURYKWLUDZIH-PXUDHTSWSA-N 1 0 536.891 7.591 50 5 KKBARO O=C(C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc([N+](=O)[O-])cc1)NCC[NH+]1CCCC1 ZINC000096277370 553734388 /nfs/dbraw/zinc/73/43/88/553734388.db2.gz CHTQUUBJLGNPNK-HHHXNRCGSA-N 1 0 514.601 5.471 50 5 KKBARO Cc1ccccc1[C@@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000034698824 553991610 /nfs/dbraw/zinc/99/16/10/553991610.db2.gz GZBBTYYYXIUHPN-PDDLMNHVSA-N 1 0 529.656 6.733 50 5 KKBARO CC[NH+]1CCN([P@](=Nc2ccc([N+](=O)[O-])cc2Br)(c2c(C)cn(-c3ccccc3)c2C)C(C)(C)C)CC1 ZINC000097984885 554019251 /nfs/dbraw/zinc/01/92/51/554019251.db2.gz LIZAQSLJKDJCSB-DIPNUNPCSA-N 1 0 586.515 7.274 50 5 KKBARO O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCC[NH+]1CCCCC1 ZINC000035872633 554087351 /nfs/dbraw/zinc/08/73/51/554087351.db2.gz ASANPMOADHPCJC-HHHXNRCGSA-N 1 0 528.628 5.861 50 5 KKBARO COc1ccc(OC)c(NC(=O)CSc2nc3ccc(Br)cc3c3nc4ccccc4n32)c1 ZINC000050861800 554328064 /nfs/dbraw/zinc/32/80/64/554328064.db2.gz UAAWHFNISIZTMS-UHFFFAOYSA-N 1 0 523.412 5.546 50 5 KKBARO O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN21 ZINC000101671805 554825428 /nfs/dbraw/zinc/82/54/28/554825428.db2.gz WIXOSKXCILXJHS-TVNXZVQQSA-N 1 0 576.008 6.230 50 5 KKBARO CC(C)CN(C[C@@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1 ZINC000102099021 554880676 /nfs/dbraw/zinc/88/06/76/554880676.db2.gz NCXGHNFYCSBDIO-AHKZPQOWSA-N 1 0 539.598 6.628 50 5 KKBARO c1ccc(Nc2ccc3nc4cc(Nc5ccccc5)c(Nc5ccccc5)cc4[n+](-c4ccccc4)c3c2)cc1 ZINC000102187817 554893830 /nfs/dbraw/zinc/89/38/30/554893830.db2.gz MFTQTSBLDDSSIW-UHFFFAOYSA-O 1 0 530.655 8.896 50 5 KKBARO CC[NH+](CC)CCC[C@H](C)NC(=O)C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc([N+](=O)[O-])c1 ZINC000102681185 555005665 /nfs/dbraw/zinc/00/56/65/555005665.db2.gz JDTGKWZYLQSCRC-NGQVCNFZSA-N 1 0 558.698 6.886 50 5 KKBARO CCCC[NH+](CCCC)CCCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000103073329 555252812 /nfs/dbraw/zinc/25/28/12/555252812.db2.gz COAOCXQICIJTEL-OFSOJUDTSA-N 1 0 545.684 5.053 50 5 KKBARO Cc1ccc(C2=NN(c3ccc(-c4sc(-c5ccccc5)c(-c5ccccc5)[s+]4)cc3)[C@H](c3ccc([N+](=O)[O-])cc3)C2)s1 ZINC000103547153 555441384 /nfs/dbraw/zinc/44/13/84/555441384.db2.gz LMCXVEAQCKDNKX-HKBQPEDESA-N 1 0 616.813 10.726 50 5 KKBARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000169681715 571557579 /nfs/dbraw/zinc/55/75/79/571557579.db2.gz BZXOVINCXFGNGR-FUFSCUOVSA-N 1 0 556.682 6.640 50 5 KKBARO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)N2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247351884 572241891 /nfs/dbraw/zinc/24/18/91/572241891.db2.gz WIXOSKXCILXJHS-UPOHCCNUSA-N 1 0 576.008 6.230 50 5 KKBARO C[C@H]1CCCC[N@@H+]1CCCNc1cc2oc3cc(C(C)(C)C)ccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12 ZINC000008738085 553130819 /nfs/dbraw/zinc/13/08/19/553130819.db2.gz LOBLGSUWEVUGPY-FQEVSTJZSA-N 1 0 523.677 6.915 50 5 KKBARO Cc1ccc(Sc2ccc(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2[N+](=O)[O-])cc1 ZINC000012955146 553429335 /nfs/dbraw/zinc/42/93/35/553429335.db2.gz SWVRERWQPLCFFG-UHFFFAOYSA-N 1 0 509.675 6.962 50 5 KKBARO O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc([N+](=O)[O-])cc1)NCC[NH+]1CCCC1 ZINC000096277369 553734002 /nfs/dbraw/zinc/73/40/02/553734002.db2.gz CHTQUUBJLGNPNK-MHZLTWQESA-N 1 0 514.601 5.471 50 5 KKBARO O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NCC[NH+]1CCCCC1 ZINC000035872509 554087057 /nfs/dbraw/zinc/08/70/57/554087057.db2.gz MHZANOLKUPLUSC-MHZLTWQESA-N 1 0 510.638 5.722 50 5 KKBARO CC[NH+](CC)CCC[C@H](C)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1 ZINC000098022864 554119723 /nfs/dbraw/zinc/11/97/23/554119723.db2.gz VZELHTYQSAXZBK-ABYGYWHVSA-N 1 0 540.708 6.747 50 5 KKBARO Cc1ccc(Sc2ccc([C@H]3[NH2+]C[C@@H](c4ccccc4Cl)c4c5ccccc5[nH]c43)cc2[N+](=O)[O-])cc1 ZINC000053356565 554344894 /nfs/dbraw/zinc/34/48/94/554344894.db2.gz JPBHRXMBDJBGIA-MUAVYFROSA-N 1 0 526.061 8.014 50 5 KKBARO CCCC[N+]1(CCCC)Cc2c(-c3cc(F)c(F)c(F)c3)cc3ccccc3c2-c2c3ccccc3cc(-c3cc(F)c(F)c(F)c3)c2C1 ZINC000150352141 571462383 /nfs/dbraw/zinc/46/23/83/571462383.db2.gz SKWHGISTYZJJIH-UHFFFAOYSA-N 1 0 668.745 12.259 50 5 KKBARO CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](C)(CC)CC)c(I)c1 ZINC000150525929 571520338 /nfs/dbraw/zinc/52/03/38/571520338.db2.gz UEKDJOLBVRJVJC-UHFFFAOYSA-N 1 0 660.354 7.081 50 5 KKBARO CC[N+](CC)(CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1)Cc1ccc([N+](=O)[O-])cc1 ZINC000003167365 552298355 /nfs/dbraw/zinc/29/83/55/552298355.db2.gz HIUKTXJZGBCKMK-UHFFFAOYSA-N 1 0 518.574 6.847 50 5 KKBARO O=[N+]([O-])c1ccc(Cn2cc[n+](CCCNP3(=O)C=C(c4ccccc4)OC(c4ccccc4)=C3)c2)cc1 ZINC000003168568 552298561 /nfs/dbraw/zinc/29/85/61/552298561.db2.gz CNIAHHJFTPQGDP-UHFFFAOYSA-N 1 0 527.541 6.017 50 5 KKBARO COc1ccc(Nc2c3cc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)ccc3[nH+]c3c2CCCC3)cc1OC ZINC000003646153 552401742 /nfs/dbraw/zinc/40/17/42/552401742.db2.gz NYVMLYVLQMUWNC-UHFFFAOYSA-N 1 0 532.984 6.688 50 5 KKBARO c1ccc(Nc2cc3nc4cc(Nc5ccccc5)c(Nc5ccccc5)cc4[n+](-c4ccccc4)c3cc2Nc2ccccc2)cc1 ZINC000004365638 552458223 /nfs/dbraw/zinc/45/82/23/552458223.db2.gz LZYYWSOVMIVQSF-UHFFFAOYSA-O 1 0 621.768 10.639 50 5 KKBARO CC[NH+](CC)CCOC(=O)c1ccc(OCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)c([N+](=O)[O-])c1 ZINC000005105609 552493688 /nfs/dbraw/zinc/49/36/88/552493688.db2.gz GYDUOPWTHIUAMN-UHFFFAOYSA-N 1 0 514.663 6.265 50 5 KKBARO C[C@H]1CCC[N@H+](CCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1 ZINC000009013183 553199854 /nfs/dbraw/zinc/19/98/54/553199854.db2.gz SSYMYANOWROWJI-IBGZPJMESA-N 1 0 509.650 6.382 50 5 KKBARO CC1CC[NH+](CCCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC1 ZINC000009111459 553210581 /nfs/dbraw/zinc/21/05/81/553210581.db2.gz YIIOSTDDCVTIPA-UHFFFAOYSA-N 1 0 523.677 6.772 50 5 KKBARO Cc1ccc2[nH]c3c(cc(NCC[NH2+]Cc4ccc5c(c4)OCO5)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000009463014 553268753 /nfs/dbraw/zinc/26/87/53/553268753.db2.gz MAQVDHCYZBOTGS-UHFFFAOYSA-N 1 0 519.557 5.180 50 5 KKBARO CCCC[NH2+][C@@H](c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000012420158 553365852 /nfs/dbraw/zinc/36/58/52/553365852.db2.gz JGRPMBJROBKLTM-XMMPIXPASA-N 1 0 518.639 6.391 50 5 KKBARO Cc1cccc(NC(=O)c2ccc(NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)c([N+](=O)[O-])c2)c1 ZINC000020677497 553687753 /nfs/dbraw/zinc/68/77/53/553687753.db2.gz XXGSIXWRXSDLAM-UHFFFAOYSA-N 1 0 508.022 5.433 50 5 KKBARO COc1ccc(Nc2c3cc(NC(=O)c4ccc(F)c([N+](=O)[O-])c4)ccc3[nH+]c3c2CCCC3)cc1OC ZINC000020105324 553689285 /nfs/dbraw/zinc/68/92/85/553689285.db2.gz LVTHLXMVQXUYDT-UHFFFAOYSA-N 1 0 516.529 6.174 50 5 KKBARO O=[N+]([O-])c1cc(CN2CC[NH+](CCCOC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)cs1 ZINC000023438732 553777694 /nfs/dbraw/zinc/77/76/94/553777694.db2.gz VCWSTLNUXKTNGX-UHFFFAOYSA-N 1 0 520.482 6.277 50 5 KKBARO Cc1ccc(S(=O)(=O)N(C[C@H](O)C[NH+](Cc2ccccc2)Cc2ccccc2)c2cccc([N+](=O)[O-])c2)cc1 ZINC000097951923 553811982 /nfs/dbraw/zinc/81/19/82/553811982.db2.gz PSRUPYSTPPRIPQ-GDLZYMKVSA-N 1 0 545.661 5.162 50 5 KKBARO CCCC[N+](CCCC)(CCOCCOc1c(-c2ccccc2)cccc1[C@@H](C)c1ccccc1)Cc1ccccc1 ZINC000097973068 553968152 /nfs/dbraw/zinc/96/81/52/553968152.db2.gz MBTDOWDTQIECIT-XIFFEERXSA-N 1 0 564.834 9.518 50 5 KKBARO Cc1ccccc1[C@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000034698823 553991676 /nfs/dbraw/zinc/99/16/76/553991676.db2.gz LZXRRHHZARQLRL-NEEKEDPPSA-N 1 0 529.656 6.733 50 5 KKBARO O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000054959648 554349985 /nfs/dbraw/zinc/34/99/85/554349985.db2.gz DAGAHKAKDJJMID-UHFFFAOYSA-N 1 0 500.477 5.068 50 5 KKBARO CC[NH+](CC)CCC[C@H](C)NC(=O)C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc([N+](=O)[O-])c1 ZINC000102681189 555005585 /nfs/dbraw/zinc/00/55/85/555005585.db2.gz JDTGKWZYLQSCRC-QABMSTFYSA-N 1 0 558.698 6.886 50 5 KKBARO CCCCCOc1ccc(Cl)cc1C(=O)Nc1cc2c(cc1NC(=O)c1cc(Cl)ccc1OCCCCC)[n+](=O)c1ccccc1n2O ZINC000367734246 572155655 /nfs/dbraw/zinc/15/56/55/572155655.db2.gz ZZRXLZRWZBQXGZ-UHFFFAOYSA-O 1 0 692.620 8.896 50 5 KKBARO O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229984806 572176702 /nfs/dbraw/zinc/17/67/02/572176702.db2.gz OZHQHXSCWYIWIL-CKPORNQBSA-N 1 0 541.563 5.577 50 5 KKBARO CC(C)N(C[C@@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000245325683 572231952 /nfs/dbraw/zinc/23/19/52/572231952.db2.gz BZFAXROOJHIOOQ-OZXSUGGESA-N 1 0 543.561 6.519 50 5 KKBARO CC(C)N(C[C@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000245325681 572232050 /nfs/dbraw/zinc/23/20/50/572232050.db2.gz BZFAXROOJHIOOQ-BVAGGSTKSA-N 1 0 543.561 6.519 50 5 KKBARO C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N4CCN([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000245343330 572238198 /nfs/dbraw/zinc/23/81/98/572238198.db2.gz LYUCMUZNHRLIFG-WJIOMXJCSA-N 1 0 573.093 6.085 50 5 KKBARO COc1c2c(cc3c1[C@H](CC(=O)[C@@H]1CC[C@@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@@H]5CC[C@]14C)[N+](C)(C)CC3)OCO2 ZINC000253498237 572292372 /nfs/dbraw/zinc/29/23/72/572292372.db2.gz ZZXJOMSIUOUAHV-ILYWVEDTSA-N 1 0 550.760 5.997 50 5 KKBARO COc1ccc([C@@H]2[NH2+]CCc3c4cc(OCc5ccccc5)ccc4[nH]c32)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000002119155 551769768 /nfs/dbraw/zinc/76/97/68/551769768.db2.gz QWMDFCYRRJPCCR-NDEPHWFRSA-N 1 0 509.566 5.144 50 5 biogenic KKBARO COc1cc(Br)c(C[N+]2(CCOCC[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)CCOCC2)cc1OC ZINC000004214152 552449806 /nfs/dbraw/zinc/44/98/06/552449806.db2.gz DDHUTBKXLWCZCO-BVSLBCMMSA-N 1 0 511.521 5.292 50 5 in-man KKBARO COc1c2c(cc3c1[C@H](CC(=O)[C@H]1CC[C@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N+](C)(C)CC3)OCO2 ZINC000070672473 553602465 /nfs/dbraw/zinc/60/24/65/553602465.db2.gz ZZXJOMSIUOUAHV-SCJSUVBASA-N 1 0 550.760 5.997 50 5 biogenic KKBARO COc1cc(Br)c(C[N+]2(CCOCC[C@@H]3CC[C@@H]4C[C@H]3C4(C)C)CCOCC2)cc1OC ZINC000095889835 553714738 /nfs/dbraw/zinc/71/47/38/553714738.db2.gz DDHUTBKXLWCZCO-KSEOMHKRSA-N 1 0 511.521 5.292 50 5 KKBARO O=[N+]([O-])c1cc(Br)cc2c3cc(Br)ccc3n(C[C@@H](O)C[NH+]3CCCCC3)c21 ZINC000096564047 553755901 /nfs/dbraw/zinc/75/59/01/553755901.db2.gz DVDZCQFLFOKNGO-HNNXBMFYSA-N 1 0 511.214 5.075 50 5 KKBARO CCCC[N+](CCCC)(CCOCCOc1c(-c2ccccc2)cccc1[C@H](C)c1ccccc1)Cc1ccccc1 ZINC000097973069 553968195 /nfs/dbraw/zinc/96/81/95/553968195.db2.gz MBTDOWDTQIECIT-MGBGTMOVSA-N 1 0 564.834 9.518 50 5 KKBARO CC[NH+](CC)CCN(C(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2cc3c(cc2s1)OCCO3 ZINC000038144540 554266112 /nfs/dbraw/zinc/26/61/12/554266112.db2.gz IXBPSLWKPGVLHP-UHFFFAOYSA-N 1 0 529.618 5.316 50 5 KKBARO CCOC(=O)c1ccc(NC(=O)CSc2nc3ccc(Br)cc3c3nc4ccccc4n32)cc1 ZINC000050861802 554328083 /nfs/dbraw/zinc/32/80/83/554328083.db2.gz SOAPLMKIHGCOCX-UHFFFAOYSA-N 1 0 535.423 5.706 50 5 KKBARO Cn1cnnc1Sc1ccc([C@H]2[NH2+]C[C@@H](c3ccc(Cl)cc3Cl)c3c4ccccc4[nH]c32)cc1[N+](=O)[O-] ZINC000053356861 554344956 /nfs/dbraw/zinc/34/49/56/554344956.db2.gz AVDHCTSNRUJZTD-MHECFPHRSA-N 1 0 551.459 6.487 50 5 KKBARO O=[N+]([O-])c1ccc(C[N+]2(CCCNP3(=O)C=C(c4ccccc4)OC(c4ccccc4)=C3)CCOCC2)cc1 ZINC000102135019 554887544 /nfs/dbraw/zinc/88/75/44/554887544.db2.gz CQZRNOKQGIAFEI-UHFFFAOYSA-N 1 0 546.584 6.227 50 5 KKBARO COc1ccc(CC[NH2+]CCCNc2cc3oc4cccc(C)c4[nH]c3c3c(=O)c4ccccc4c(=O)c23)cc1OC ZINC000102467099 554935955 /nfs/dbraw/zinc/93/59/55/554935955.db2.gz SYPVPRXAGGWGBY-UHFFFAOYSA-N 1 0 563.654 5.901 50 5 KKBARO Cc1ccc2oc3cc(NCCCN4CC[NH+](Cc5ccccc5)CC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000102481418 554937008 /nfs/dbraw/zinc/93/70/08/554937008.db2.gz YZIHHGVEYVMPDO-UHFFFAOYSA-N 1 0 558.682 5.869 50 5 KKBARO Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CC[NH+]1CCCC1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000103021198 555212604 /nfs/dbraw/zinc/21/26/04/555212604.db2.gz QZJFJDRCCFZQJO-MDWZMJQESA-N 1 0 564.683 5.270 50 5 KKBARO CCCC[NH+](CCCC)CCCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000103073332 555252855 /nfs/dbraw/zinc/25/28/55/555252855.db2.gz COAOCXQICIJTEL-POURPWNDSA-N 1 0 545.684 5.053 50 5 KKBARO CC(C)N(C[C@@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000103435276 555417722 /nfs/dbraw/zinc/41/77/22/555417722.db2.gz BZFAXROOJHIOOQ-JYFHCDHNSA-N 1 0 543.561 6.519 50 5 KKBARO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)N2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000229999017 572177824 /nfs/dbraw/zinc/17/78/24/572177824.db2.gz KYSWBXRMYWBYRO-CKPORNQBSA-N 1 0 559.553 5.716 50 5 KKBARO CC(C)CN(C[C@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1 ZINC000245328326 572234804 /nfs/dbraw/zinc/23/48/04/572234804.db2.gz NCXGHNFYCSBDIO-VPUSJEBWSA-N 1 0 539.598 6.628 50 5 KKBARO O=c1ccc2ccc(OCCCC[N+]3(CCCCOc4ccc5ccc(=O)[nH]c5c4)CCN(c4cccc5sccc54)CC3)cc2[nH]1 ZINC000757122129 717188845 /nfs/dbraw/zinc/18/88/45/717188845.db2.gz PVUSMOLOMAKUBS-UHFFFAOYSA-O 1 0 649.837 7.764 50 5 KKBARO C(/C=C\C=C1/CCC(/C=C/C=C/c2cc(-c3ccccc3)[s+]c(-c3ccccc3)c2)=C1c1ccccc1)=C1C=C(c2ccccc2)SC(c2ccccc2)=C1 ZINC000685944707 1070945610 /nfs/dbraw/zinc/94/56/10/1070945610.db2.gz TWSZOEDJMYNMIK-UHFFFAOYSA-N 1 0 742.045 15.418 50 5 KKBARO COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 ZINC000003915436 552421878 /nfs/dbraw/zinc/42/18/78/552421878.db2.gz OSFCMRGOZNQUSW-UHFFFAOYSA-N 1 0 563.654 5.560 50 5 investigational KKBARO C[C@@H]1CCC[N@H+](CCCNc2cc3oc4cc(C(C)(C)C)ccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1 ZINC000008744449 553134185 /nfs/dbraw/zinc/13/41/85/553134185.db2.gz VDQXLHDNELSSNI-HXUWFJFHSA-N 1 0 523.677 6.772 50 5 KKBARO CC(C)(C)c1ccc2[nH]c3c(cc(NCCC[N@@H+]4CCCC(C)(C)C4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000009014198 553200095 /nfs/dbraw/zinc/20/00/95/553200095.db2.gz YLLNFSHWVSZQTB-UHFFFAOYSA-N 1 0 537.704 7.162 50 5 KKBARO COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C[N@H+](C)CCC(c2ccccc2)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019685788 553615458 /nfs/dbraw/zinc/61/54/58/553615458.db2.gz ZDXUKAKRHYTAKV-MGBGTMOVSA-N 1 0 611.739 6.478 50 5 world KKBARO Cc1ccc(NC(=O)c2ccc(NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000020677530 553687654 /nfs/dbraw/zinc/68/76/54/553687654.db2.gz MPDNCQSXDYZGBS-UHFFFAOYSA-N 1 0 522.049 5.742 50 5 KKBARO COc1ccc(Nc2c3cc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)ccc3[nH+]c3c2CCCC3)cc1OC ZINC000020105313 553689462 /nfs/dbraw/zinc/68/94/62/553689462.db2.gz LADSATZRJVEIGD-UHFFFAOYSA-N 1 0 512.566 6.343 50 5 KKBARO CC[NH+](CC)CCC[C@H](C)Nc1nc(/C=C/c2c(Br)cc(Br)cc2Br)nc2ccc([N+](=O)[O-])cc21 ZINC000095882464 553714328 /nfs/dbraw/zinc/71/43/28/553714328.db2.gz FBIHIRPVQTVMTK-SOGBHIHOSA-N 1 0 670.244 7.918 50 5 KKBARO Cc1ccc(N(C[C@H](O)C[NH+](Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000028642309 553843420 /nfs/dbraw/zinc/84/34/20/553843420.db2.gz YLOZAUDJNATGCP-MUUNZHRXSA-N 1 0 545.661 5.162 50 5 KKBARO O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCC[NH+]1CCCCC1 ZINC000035872632 554087300 /nfs/dbraw/zinc/08/73/00/554087300.db2.gz ASANPMOADHPCJC-MHZLTWQESA-N 1 0 528.628 5.861 50 5 KKBARO CCc1nn(-c2ccc(F)cc2)c(N2CC[NH+](C(C)C)CC2)c1CN(CC(C)C)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000101032443 554565134 /nfs/dbraw/zinc/56/51/34/554565134.db2.gz TVASXERHBKFNFO-UHFFFAOYSA-N 1 0 550.679 5.311 50 5 KKBARO O=P1(NCCC[N+]2(Cc3nc4ccccc4[nH]3)CCOCC2)C=C(c2ccccc2)OC(c2ccccc2)=C1 ZINC000102135042 554887515 /nfs/dbraw/zinc/88/75/15/554887515.db2.gz BLUIAWIVKZSNEN-UHFFFAOYSA-N 1 0 541.612 6.195 50 5 KKBARO CC(C)(C)c1ccc2[nH]c3c(cc(NCCCN4CC[NH+](Cc5ccccc5)CC4)c4c(=O)c5ccccc5c(=O)c34)oc2c1 ZINC000103558672 555447227 /nfs/dbraw/zinc/44/72/27/555447227.db2.gz JCGLUMLTQMVJMB-UHFFFAOYSA-N 1 0 600.763 6.858 50 5 KKBARO C[NH+](C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000150368814 571465494 /nfs/dbraw/zinc/46/54/94/571465494.db2.gz HPLNQCPCUACXLM-DHUJRADRSA-N 1 0 813.446 7.881 50 5 in-vitro KKBARO COc1ccc(Br)cc1-c1nc(C[N+]2(Cc3csc(-c4cc(Br)ccc4OC)n3)CCC(O)CC2)cs1 ZINC000150476492 571511050 /nfs/dbraw/zinc/51/10/50/571511050.db2.gz SKUJNFBZUWMPFQ-UHFFFAOYSA-N 1 0 666.481 7.148 50 5 KKBARO CC(C)CN(C[C@@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1 ZINC000245328325 572234792 /nfs/dbraw/zinc/23/47/92/572234792.db2.gz NCXGHNFYCSBDIO-BDYUSTAISA-N 1 0 539.598 6.628 50 5 KKBARO O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)N2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000247351879 572242023 /nfs/dbraw/zinc/24/20/23/572242023.db2.gz WIXOSKXCILXJHS-LUIYPFIDSA-N 1 0 576.008 6.230 50 5 KKBARO CN1c2ccc([N+](=O)[O-])cc2C(C)(C)/C1=C\C=C1\C=C(/C=C/C2=[N+](C)c3ccc([N+](=O)[O-])cc3C2(C)C)CCC1 ZINC000685944664 1070945095 /nfs/dbraw/zinc/94/50/95/1070945095.db2.gz ROEAXWOPOWLXRO-UHFFFAOYSA-N 1 0 539.656 7.413 50 5 KKBARO CC1(C)CC(/C=C/C2=C3SC(c4ccccc4)=CC(c4ccccc4)=C3CC2)=C/C(=C\C=C2/CCc3c2[s+]c(-c2ccccc2)cc3-c2ccccc2)C1 ZINC000685944316 1070941127 /nfs/dbraw/zinc/94/11/27/1070941127.db2.gz JXEMHNCFBCXLTM-UHFFFAOYSA-N 1 0 734.066 15.211 50 5 KKBARO CCCC[NH+](CCCC)CC[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000001530866 551683860 /nfs/dbraw/zinc/68/38/60/551683860.db2.gz FOHHNHSLJDZUGQ-VWLOTQADSA-N 1 0 500.432 8.644 50 5 world KKBARO COc1ccc([C@@H]2[NH2+]CCc3c4cc(OCc5ccccc5)ccc4[nH]c32)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000001792446 551701866 /nfs/dbraw/zinc/70/18/66/551701866.db2.gz RAWZGESMSUPYKV-YTTGMZPUSA-N 1 0 549.627 6.786 50 5 biogenic KKBARO C[C@@H]1CCCC[N@@H+]1CCCNc1cc2oc3cc(C(C)(C)C)ccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12 ZINC000008738084 553130765 /nfs/dbraw/zinc/13/07/65/553130765.db2.gz LOBLGSUWEVUGPY-HXUWFJFHSA-N 1 0 523.677 6.915 50 5 KKBARO COc1ccccc1Nc1c2cc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2[nH+]c2c1CCCC2 ZINC000020105303 553689357 /nfs/dbraw/zinc/68/93/57/553689357.db2.gz FLWCHBAEWNWPBK-UHFFFAOYSA-N 1 0 502.958 6.680 50 5 KKBARO CC[NH+](CC)CCC[C@@H](C)Nc1nc(/C=C/c2c(Br)cc(Br)cc2Br)nc2ccc([N+](=O)[O-])cc21 ZINC000095882463 553714452 /nfs/dbraw/zinc/71/44/52/553714452.db2.gz FBIHIRPVQTVMTK-PXUDHTSWSA-N 1 0 670.244 7.918 50 5 KKBARO CCOC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1 ZINC000097995670 554036819 /nfs/dbraw/zinc/03/68/19/554036819.db2.gz SSTVHCNXKXWZLR-UHFFFAOYSA-N 1 0 554.603 5.606 50 5 KKBARO CC[NH+](CC)CCC[C@@H](C)NC(=O)C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1 ZINC000098021523 554119239 /nfs/dbraw/zinc/11/92/39/554119239.db2.gz NLXSFTPEFKKGCI-FUFSCUOVSA-N 1 0 558.698 6.886 50 5 KKBARO Cc1ccc(Sc2ccc([C@@H]3[NH2+]C[C@@H](c4ccccc4Cl)c4c5ccccc5[nH]c43)cc2[N+](=O)[O-])cc1 ZINC000053356563 554344967 /nfs/dbraw/zinc/34/49/67/554344967.db2.gz JPBHRXMBDJBGIA-IADCTJSHSA-N 1 0 526.061 8.014 50 5 KKBARO CC[NH+]1CCN(c2ccc(Nc3nc(/C=C\c4ccc(Cl)cc4)nc4cc5ccccc5cc43)cc2)CC1 ZINC000055214839 554350678 /nfs/dbraw/zinc/35/06/78/554350678.db2.gz SOFRAPYDFFZZEY-SXGWCWSVSA-N 1 0 520.080 7.492 50 5 KKBARO O=c1c2ccccc2c(=O)c2c3[nH]c4ccccc4oc3cc(NCCCN3CC[NH+](Cc4ccccc4)CC3)c12 ZINC000101027837 554564383 /nfs/dbraw/zinc/56/43/83/554564383.db2.gz VGEDOBUAPWGZKR-UHFFFAOYSA-N 1 0 544.655 5.561 50 5 KKBARO CC[NH+](CC)CCC[C@@H](C)NC(=O)C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1cccc([N+](=O)[O-])c1 ZINC000102681187 555005640 /nfs/dbraw/zinc/00/56/40/555005640.db2.gz JDTGKWZYLQSCRC-AYWVHJORSA-N 1 0 558.698 6.886 50 5 KKBARO CC(C)N(C[C@@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000245326008 572232466 /nfs/dbraw/zinc/23/24/66/572232466.db2.gz CTVVXNGNSQZUGW-HOFKKMOUSA-N 1 0 543.561 6.519 50 5 KKBARO CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000253373067 572282207 /nfs/dbraw/zinc/28/22/07/572282207.db2.gz HPEVXTCHWZUTIR-HXLKRRFRSA-N 1 0 599.643 6.364 50 5 KKBARO