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(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)/C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C ZINC000085530988 291900189 /nfs/dbraw/zinc/90/01/89/291900189.db2.gz PGYAYSRVSAJXTE-PDRNABQLSA-N 0 0 600.884 8.718 1 5 biogenic,in-vitro KKBFRN O=C1CS[C@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(-n2c(=O)c3ccccc3nc2-c2ccccc2)cc1 ZINC000001645230 561678239 /nfs/dbraw/zinc/67/82/39/561678239.db2.gz OEAHDHOTBUXGEA-GDLZYMKVSA-N 0 0 520.570 5.740 1 5 KKBFRN CC[N+]([O-])(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1 ZINC000003815496 561682912 /nfs/dbraw/zinc/68/29/12/561682912.db2.gz DLGVUWDAFXDBEG-UHFFFAOYSA-N 0 0 528.440 5.779 1 5 KKBFRN C[N+](C)(C)CCO[P@@](=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc(I)cc1 ZINC000004393145 561694753 /nfs/dbraw/zinc/69/47/53/561694753.db2.gz ZOAIEFWMQLYMTF-UHFFFAOYSA-O 0 0 638.632 8.915 1 5 investigational KKBFRN Cc1cc(NCCCCCCCCNc2cc(C)nc3cc([N+](=O)[O-])ccc32)c2ccc([N+](=O)[O-])cc2n1 ZINC000005440325 561695886 /nfs/dbraw/zinc/69/58/86/561695886.db2.gz KCBBVMUYDYYDRC-UHFFFAOYSA-N 0 0 516.602 7.081 1 5 KKBFRN Cc1cc(C)n(CC(Cn2nc(C)cc2C)=C(C(Cl)=C(Cl)Nc2ccc([N+](=O)[O-])cc2)[N+](=O)[O-])n1 ZINC000005596466 561697382 /nfs/dbraw/zinc/69/73/82/561697382.db2.gz ZCRIECJIDMIEKT-LSDHQDQOSA-N 0 0 520.377 5.211 1 5 KKBFRN O=C1CN2C(c3ccccc3)=NN(c3ccc([N+](=O)[O-])cc3)[C@@]2(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1 ZINC000005854131 561699778 /nfs/dbraw/zinc/69/97/78/561699778.db2.gz UTQYGDCILBVUDZ-YTTGMZPUSA-N 0 0 564.045 6.390 1 5 KKBFRN Cc1cc2c3cc(C)c(O)c4c(=O)c5c(c(c34)c3c4c(c(=O)c(c1O)c23)[C@@H](C)O[C@@H](C)C4)C[C@H](C)O[C@@H]5C ZINC000014693323 561739917 /nfs/dbraw/zinc/73/99/17/561739917.db2.gz IIMXJHNJKQEIJM-CAOSSQGBSA-N 0 0 510.586 5.968 1 5 KKBFRN N=C(c1cc(Cl)cc(Cl)c1)N(N)S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1 ZINC000014969170 561750589 /nfs/dbraw/zinc/75/05/89/561750589.db2.gz LKYNVABNVVFAKL-UHFFFAOYSA-N 0 0 584.652 6.544 1 5 KKBFRN O=C(NCCCCCCNc1ccc([N+](=O)[O-])c2nonc21)C(=O)c1c2ccccc2[nH]c1-c1ccccc1 ZINC000014977739 561752469 /nfs/dbraw/zinc/75/24/69/561752469.db2.gz GYIGCYFEHHFGBX-UHFFFAOYSA-N 0 0 526.553 5.251 1 5 KKBFRN Cc1cc(C)cc(C(=O)N[C@H](CC(N)=O)c2ccc(NC3CCCCCCCCCCC3)c([N+](=O)[O-])c2)c1 ZINC000015937519 561753504 /nfs/dbraw/zinc/75/35/04/561753504.db2.gz UVNXNYJPJXPVCG-HHHXNRCGSA-N 0 0 522.690 6.643 3 5 KKBFRN C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)NCC1(c2ccccn2)CCCCC1 ZINC000026576814 561800721 /nfs/dbraw/zinc/80/07/21/561800721.db2.gz RNQDZMJJXVOUFD-PMERELPUSA-N 0 0 554.651 5.612 1 5 KKBFRN CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)nc2cc(OC)c(OC)c(OC)c2c1-c1ccc(OC)c(OC)c1 ZINC000026673262 561812988 /nfs/dbraw/zinc/81/29/88/561812988.db2.gz GYTSAXJVKUYWGY-UHFFFAOYSA-N 0 0 548.548 5.697 1 5 KKBFRN O=C(CN1CCCCC1)Nc1cc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc(Nc2ccnc3cc(Cl)ccc32)c1 ZINC000026719818 561814939 /nfs/dbraw/zinc/81/49/39/561814939.db2.gz FXRBNKUAMUNYGE-UHFFFAOYSA-N 0 0 628.177 6.282 1 5 KKBFRN CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000026942063 561828175 /nfs/dbraw/zinc/82/81/75/561828175.db2.gz XYYOTEUPDWFXRK-KYJUHHDHSA-N 0 0 579.657 5.130 1 5 KKBFRN CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)CCCc1ccc([N+](=O)[O-])cc1 ZINC000026982855 561831492 /nfs/dbraw/zinc/83/14/92/561831492.db2.gz XYHRDQOAIUJLAB-XGJRVREISA-N 0 0 636.815 5.426 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2cccc3ccccc32)c(C(=O)c2ccccc2)c1 ZINC000027187481 561842766 /nfs/dbraw/zinc/84/27/66/561842766.db2.gz HSNXKBCTDUZGDI-ZBJSNUHESA-N 0 0 621.649 8.072 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)c(C(=O)c2ccccc2)c1 ZINC000027193915 561843977 /nfs/dbraw/zinc/84/39/77/561843977.db2.gz QZQPUOVSKDYAFT-YYDJUVGSSA-N 0 0 647.687 8.508 1 5 KKBFRN CN(C)C(=O)c1ccc(CC[C@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CSC2=O)cc1 ZINC000027324004 561853109 /nfs/dbraw/zinc/85/31/09/561853109.db2.gz PBZQLPZWMGBOKG-XMMPIXPASA-N 0 0 533.606 5.039 1 5 KKBFRN O=[N+]([O-])c1cccc(-c2c3ccc(cc4ccc([nH]4)c(-c4cccc([N+](=O)[O-])c4)c4ccc(cc5ccc2n5)[nH]4)n3)c1 ZINC000027519507 561863099 /nfs/dbraw/zinc/86/30/99/561863099.db2.gz JGOYNYPZPJAGDM-UHFFFAOYSA-N 0 0 552.550 8.020 1 5 KKBFRN CCc1c(C)c2cc3[nH]c(cc4nc(c(CC(=O)OC)c5nc(cc1[nH]2)c(C)c5C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3C=O ZINC000027554670 561869108 /nfs/dbraw/zinc/86/91/08/561869108.db2.gz SVJDMJFHNDAQQY-AVRDEDQJSA-N 0 0 640.737 6.235 1 5 KKBFRN CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2ccc(Cl)cc2)=C(C)N1 ZINC000027551338 561868057 /nfs/dbraw/zinc/86/80/57/561868057.db2.gz SLINLTALMDEVCH-UHFFFAOYSA-N 0 0 537.403 6.414 1 5 KKBFRN CCN(CC)C(=O)c1cc(=O)c(C)c2oc3c(C)c4oc(-c5ccccc5)nc4c(C(=O)N(CC)CC)c3nc1-2 ZINC000027705859 561878747 /nfs/dbraw/zinc/87/87/47/561878747.db2.gz XOKDIBFNQZAJGU-UHFFFAOYSA-N 0 0 540.620 5.682 1 5 KKBFRN O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCc2c3ccccc3sc2[C@H]1c1ccc2c(c1)OCO2 ZINC000027863144 561887290 /nfs/dbraw/zinc/88/72/90/561887290.db2.gz VGWWDQBGAJLUIB-HHHXNRCGSA-N 0 0 524.554 6.586 1 5 KKBFRN CCCCC/C=C\C/C=C\CCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000027867483 561887862 /nfs/dbraw/zinc/88/78/62/561887862.db2.gz ICPPVEDRGDADTQ-MTQWJSKLSA-O 0 0 548.722 6.588 1 5 KKBFRN O=C(c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccc2c(c1)OCO2 ZINC000027870262 561888222 /nfs/dbraw/zinc/88/82/22/561888222.db2.gz BFFZFBPUOMXAPD-MUUNZHRXSA-N 0 0 541.947 6.506 1 5 KKBFRN CCCCC/C=C/C/C=C/CCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000027880805 561889098 /nfs/dbraw/zinc/88/90/98/561889098.db2.gz ICPPVEDRGDADTQ-BGCGHYIASA-O 0 0 548.722 6.588 1 5 KKBFRN COC(=O)CCc1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(CCC(=O)OC)s2)s1 ZINC000028470978 561927009 /nfs/dbraw/zinc/92/70/09/561927009.db2.gz OEPMPIDWJBJGGC-UHFFFAOYSA-N 0 0 516.644 6.451 1 5 KKBFRN COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1CCc1ccccc1 ZINC000028523094 561929821 /nfs/dbraw/zinc/92/98/21/561929821.db2.gz BGUUISPXZIOHRA-UHFFFAOYSA-N 0 0 533.654 6.408 1 5 KKBFRN CN1CCN([C@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000028638739 561942321 /nfs/dbraw/zinc/94/23/21/561942321.db2.gz VNWTUOHYSUEDJL-UZIBYKPGSA-N 0 0 704.183 7.318 1 5 KKBFRN CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1ccccc1O[C@]2(OCC)c1ccc(OC)cc1 ZINC000028654224 561946275 /nfs/dbraw/zinc/94/62/75/561946275.db2.gz ZJFXFHQQKHRIAW-CLJLJLNGSA-N 0 0 542.013 6.144 1 5 KKBFRN CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@]2(OCC)c1ccccc1Cl ZINC000028654253 561946289 /nfs/dbraw/zinc/94/62/89/561946289.db2.gz AGRBOTVGSWTHSF-SXOMAYOGSA-N 0 0 640.929 7.459 1 5 KKBFRN CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@@]2(OCC)c1ccc(OC)cc1 ZINC000028654320 561946321 /nfs/dbraw/zinc/94/63/21/561946321.db2.gz NGUIHSBUOXOWJC-RRPNLBNLSA-N 0 0 556.040 6.452 1 5 KKBFRN CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@@]2(OCC)c1cc2c(cc1Cl)OCO2 ZINC000028654299 561946324 /nfs/dbraw/zinc/94/63/24/561946324.db2.gz VDQGBPUAHSEYJS-SVBPBHIXSA-N 0 0 604.468 6.826 1 5 KKBFRN CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@@]2(OCC)c1ccc(OC)cc1 ZINC000028654324 561946328 /nfs/dbraw/zinc/94/63/28/561946328.db2.gz NGUIHSBUOXOWJC-SVBPBHIXSA-N 0 0 556.040 6.452 1 5 KKBFRN CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@]2(OCC)c1ccc(OC)cc1 ZINC000028654329 561946329 /nfs/dbraw/zinc/94/63/29/561946329.db2.gz NGUIHSBUOXOWJC-SXOMAYOGSA-N 0 0 556.040 6.452 1 5 KKBFRN C[N+](C)(C)[C@@H]1CCCC[C@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3 ZINC000028712531 561953017 /nfs/dbraw/zinc/95/30/17/561953017.db2.gz FEEZDQROQYKQDT-XBQZJZSVSA-O 0 0 524.747 8.031 1 5 KKBFRN CC(C)OCc1ccc2c(c1)c1c3c(c4c5cc(Br)ccc5n5c4c1n2C[C@@H](CO)C5)C(=O)NC3 ZINC000028819544 561965656 /nfs/dbraw/zinc/96/56/56/561965656.db2.gz ZMGWQVOSGNDWNU-MRXNPFEDSA-N 0 0 532.438 5.455 1 5 KKBFRN CO[C@H](COCCCCCCC/C=C/C=C/C=C/C=C/c1ccccc1)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000028868793 561973783 /nfs/dbraw/zinc/97/37/83/561973783.db2.gz OJVOPJDXTGHVDQ-QRSSQRMVSA-O 0 0 550.697 6.580 1 5 KKBFRN COc1cc2c(cc1OC[C@@H]1CCCCO1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2 ZINC000029125994 561998321 /nfs/dbraw/zinc/99/83/21/561998321.db2.gz AYTPWIWTAIZNIQ-SFHVURJKSA-N 0 0 505.527 5.536 1 5 KKBFRN COc1cc2c(cc1OCc1ccccc1C(F)(F)F)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2 ZINC000029126048 561998453 /nfs/dbraw/zinc/99/84/53/561998453.db2.gz YBYOBZUFXLBEMM-UHFFFAOYSA-N 0 0 565.504 7.186 1 5 KKBFRN COc1cc([C@@H]2c3cc4nc5cc(Cl)c(Cl)cc5nc4cc3[C@H](O)[C@H]3COC(=O)[C@@H]32)cc(OC)c1OC ZINC000029212614 562005986 /nfs/dbraw/zinc/00/59/86/562005986.db2.gz KPOOJWDRGOZEPW-LZHBUESASA-N 0 0 541.387 5.084 1 5 KKBFRN O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)c1ccccc1)c1cccc2ccccc21 ZINC000029227513 562008600 /nfs/dbraw/zinc/00/86/00/562008600.db2.gz NAARJKKDZKRFBW-CONSDPRKSA-N 0 0 572.621 5.585 1 5 KKBFRN CC[C@@H](c1ccc(O)cc1)[C@H](CSCCCCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029393654 562018060 /nfs/dbraw/zinc/01/80/60/562018060.db2.gz SVEUMCABKLHKAQ-BJKOFHAPSA-N 0 0 536.654 6.835 1 5 KKBFRN Cc1cc(C)cc(-c2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@@H]2CCc3ccccc3N2)c1 ZINC000029474908 562026276 /nfs/dbraw/zinc/02/62/76/562026276.db2.gz ODWOJZHGPJBERQ-FQEVSTJZSA-N 0 0 503.986 6.569 1 5 KKBFRN COc1ccc(-c2c3c(c(=O)oc4cc(O)c(OC)cc34)n3ccc4c(cc(OC)c(OC)c4OC)c23)cc1O ZINC000029549351 562030736 /nfs/dbraw/zinc/03/07/36/562030736.db2.gz WIDPXKJPGQIMKM-UHFFFAOYSA-N 0 0 543.528 5.473 1 5 KKBFRN COc1ccc(-c2c3ccc(cc4ccc([nH]4)c(-c4ccc(OC)cc4)c4ccc(cc5ccc2n5)[nH]4)n3)cc1 ZINC000034302713 562038710 /nfs/dbraw/zinc/03/87/10/562038710.db2.gz BLXCIFQHKILJEZ-UHFFFAOYSA-N 0 0 522.608 8.221 1 5 KKBFRN O=[N+]([O-])c1ccc(CSc2nc3c([nH]2)c(Br)c(Br)c(Br)c3Br)cc1 ZINC000036144200 562048247 /nfs/dbraw/zinc/04/82/47/562048247.db2.gz GKNBNYJJUYGSDD-UHFFFAOYSA-N 0 0 600.912 6.813 1 5 KKBFRN Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC(c5cccc(Br)c5)=NO4)CC3)c([N+](=O)[O-])c2)cc1 ZINC000038151118 562066755 /nfs/dbraw/zinc/06/67/55/562066755.db2.gz ADHUBQSVPOKOFG-UHFFFAOYSA-N 0 0 563.452 5.759 3 5 KKBFRN Cn1cncc1[C@@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc(Br)cc1 ZINC000040393152 562073986 /nfs/dbraw/zinc/07/39/86/562073986.db2.gz LGNFVCZRMHOUOL-RUZDIDTESA-N 0 0 504.340 5.788 1 5 KKBFRN CC(/C=C/C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)CCCC2(C)C ZINC000095910018 560059294 /nfs/dbraw/zinc/05/92/94/560059294.db2.gz WZKNIMMWWQHMCG-NHQCQZIVSA-N 0 0 552.887 11.673 1 5 biogenic,in-vitro KKBFRN CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000013537208 560218862 /nfs/dbraw/zinc/21/88/62/560218862.db2.gz IGJKYDBBINVMLH-JXRLJXCWSA-O 0 0 544.690 5.876 1 5 in-vitro KKBFRN O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@@H](O)Cn3ccc(-c4cccc(Cl)c4)n3)c(Cc3ccccc3)cc2c1 ZINC000043022553 562644972 /nfs/dbraw/zinc/64/49/72/562644972.db2.gz ZZCGMBSVUKTOSD-HKBQPEDESA-N 0 0 595.030 7.916 1 5 KKBFRN O=C(Nc1ccc2cc3ccccc3nc2c1COC(=O)OCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1 ZINC000043524119 562648940 /nfs/dbraw/zinc/64/89/40/562648940.db2.gz NEGBTDRDPVWMSI-UHFFFAOYSA-N 0 0 582.525 6.807 1 5 KKBFRN COc1cc(-c2c3ccc(cc4ccc(n4)c(-c4ccccc4)c4ccc(cc5ccc2[nH]5)n4)[nH]3)cc(OC)c1OC ZINC000044031913 562651658 /nfs/dbraw/zinc/65/16/58/562651658.db2.gz YGKXVGYSJQYPSJ-UHFFFAOYSA-N 0 0 552.634 8.230 1 5 KKBFRN COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O)c3c(cc(OC)c4c(=O)c5cc6ccccc6cc5n(C)c43)OC2(C)C)cc1 ZINC000044281702 562653223 /nfs/dbraw/zinc/65/32/23/562653223.db2.gz OJRGSEAGEBUUQI-HTUJHRPHSA-N 0 0 565.622 5.692 1 5 KKBFRN O=[N+]([O-])c1ccc([C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)O[C@H]3C(c4ccc(Cl)cc4)=Nc4ccccc4N23)cc1 ZINC000049708474 562670933 /nfs/dbraw/zinc/67/09/33/562670933.db2.gz HWEMHNXMYAJNGD-PKTNWEFCSA-N 0 0 526.936 6.936 1 5 KKBFRN CCCN(Cc1c(C(F)(F)F)nc2n1cc(Cl)n2-c1c(C)cc(C)cc1C)Cc1ccc([N+](=O)[O-])cc1 ZINC000049777227 562679801 /nfs/dbraw/zinc/67/98/01/562679801.db2.gz JKNOOJFHRVZGDK-UHFFFAOYSA-N 0 0 533.982 7.043 1 5 KKBFRN O=[N+]([O-])c1ccc(NC(=S)N2N=C(c3ccccc3)C[C@H]2c2ccc([C@@H]3CC(c4ccccc4)=NN3C(=S)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000049841171 562688064 /nfs/dbraw/zinc/68/80/64/562688064.db2.gz UDWNQHVHTRBVSJ-ZPGRZCPFSA-N 0 0 726.844 8.599 1 5 KKBFRN COc1ccc([N+](=O)[O-])cc1N(Cc1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000049917893 562694103 /nfs/dbraw/zinc/69/41/03/562694103.db2.gz FYYVBVVTEZKYLM-UHFFFAOYSA-N 0 0 542.535 6.685 1 5 KKBFRN C[N+](C)(C)CCO[P@@](=O)([O-])OCCCOCCCCCCCCCCCCCCCc1ccc(I)cc1 ZINC000049937074 562694910 /nfs/dbraw/zinc/69/49/10/562694910.db2.gz HQYITUSBDMZAGB-UHFFFAOYSA-O 0 0 654.631 8.152 1 5 KKBFRN O=C(Nc1ccccc1)N(C[C@@H]1CCC[C@@H](N(Cc2ccccc2)C(=O)c2cccc([N+](=O)[O-])c2)C1)c1cccc(OCCN2CCOCC2)c1 ZINC000049938385 562695216 /nfs/dbraw/zinc/69/52/16/562695216.db2.gz AEZJPJAVMUUMLW-FHPVIJFVSA-N 0 0 691.829 7.246 1 5 KKBFRN CC(C)Nc1cc([C@@H]2[C@@H]([N+](=O)[O-])[C@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O ZINC000053177081 562696383 /nfs/dbraw/zinc/69/63/83/562696383.db2.gz MFPNLVJQTSTYNQ-BYXVTNLJSA-N 0 0 525.447 5.746 1 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc5cc6ccccc6cc53)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000064549584 562708099 /nfs/dbraw/zinc/70/80/99/562708099.db2.gz YVIXCEVYPNMGEW-SRWWWFMASA-N 0 0 575.617 6.532 1 5 KKBFRN Cc1ccccc1-c1cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)nn1C[C@@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000066128509 562712735 /nfs/dbraw/zinc/71/27/35/562712735.db2.gz LEDKLVVZSNCMOI-QHCPKHFHSA-N 0 0 579.535 5.789 3 5 KKBFRN Cc1ccc(Cn2c3ccc(C(F)(F)F)cc3nc2[C@@H](C)Nc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)cc1 ZINC000066129371 562712900 /nfs/dbraw/zinc/71/29/00/562712900.db2.gz SETLSKCTIVDIHS-MRXNPFEDSA-N 0 0 572.012 8.270 3 5 KKBFRN CCOP(=O)(OCC)[C@@H](Nc1ccc(I)cc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000071317042 562718102 /nfs/dbraw/zinc/71/81/02/562718102.db2.gz OQOFPNGKCXQZFG-QGZVFWFLSA-N 0 0 535.231 5.484 1 5 KKBFRN C[C@@H](Nc1cc2oc(-c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(N)=O)cc3)cc(=O)c2cc1[N+](=O)[O-])C1CCCCC1 ZINC000072111248 562721899 /nfs/dbraw/zinc/72/18/99/562721899.db2.gz OIOCBKSLAOGAQC-HRFSGMKKSA-N 0 0 582.657 5.575 1 5 KKBFRN CN1c2ccc([N+](=O)[O-])cc2C(=O)N2C[C@]3(C[C@@H]2C1=O)O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]3OCc1ccccc1 ZINC000072123757 562724968 /nfs/dbraw/zinc/72/49/68/562724968.db2.gz ZBGJXQFCLYIPNY-BDUAISQPSA-N 0 0 663.727 5.311 1 5 KKBFRN O=C(NCc1cccc(Br)c1)c1cc(-c2ccccc2)nn1C[C@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000072124417 562725069 /nfs/dbraw/zinc/72/50/69/562725069.db2.gz PELMYSOLTOOJHY-HSZRJFAPSA-N 0 0 560.408 5.344 3 5 KKBFRN O=[N+]([O-])c1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2c2nc(-c3ccccc3)cs2)cc1 ZINC000072177941 562731908 /nfs/dbraw/zinc/73/19/08/562731908.db2.gz JPQMBINQJXXPIY-QHCPKHFHSA-N 0 0 505.397 6.837 1 5 KKBFRN O=[N+]([O-])c1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1 ZINC000072179008 562732247 /nfs/dbraw/zinc/73/22/47/562732247.db2.gz AVFKEKFMIQJECL-HSZRJFAPSA-N 0 0 539.842 7.490 1 5 KKBFRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3cccs3)C2)cc1 ZINC000073257589 562737041 /nfs/dbraw/zinc/73/70/41/562737041.db2.gz VIKOCWSZFQYGNC-XMMPIXPASA-N 0 0 546.630 5.757 1 5 KKBFRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](c3cccs3)C2)cc1 ZINC000073273265 562737235 /nfs/dbraw/zinc/73/72/35/562737235.db2.gz KJNSKKVIMVOSRG-XMMPIXPASA-N 0 0 608.614 5.938 1 5 KKBFRN Cc1ccc2nc3ccccc3c([C@@H]3[C@@H]4C(=O)N(c5ccc(Br)cc5Cl)C(=O)[C@H]4ON3[C@H](C(N)=O)c3ccccc3)c2c1 ZINC000082170421 562741457 /nfs/dbraw/zinc/74/14/57/562741457.db2.gz PNFNACFQVJUTPG-ZXYZSCNASA-N 0 0 655.936 6.185 1 5 KKBFRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[C@H](c3cccs3)C2)cc1 ZINC000082185537 562742309 /nfs/dbraw/zinc/74/23/09/562742309.db2.gz MRLXZUPQDPDFMP-DEOSSOPVSA-N 0 0 641.709 5.522 1 5 KKBFRN O=C(CSc1c2ccccc2nc2ccccc21)Nc1ccccc1-c1ccccc1NC(=O)CSc1c2ccccc2nc2ccccc21 ZINC000082195293 562742723 /nfs/dbraw/zinc/74/27/23/562742723.db2.gz BETMAJSQMCNPGI-UHFFFAOYSA-N 0 0 686.862 10.218 1 5 KKBFRN Cc1nc(NCCCNc2ccnc3cc(Cl)ccc32)nc(-c2cccc([N+](=O)[O-])c2)c1C(=O)OC(C)C ZINC000084586641 562743390 /nfs/dbraw/zinc/74/33/90/562743390.db2.gz AKSPLMWIXDJDJM-UHFFFAOYSA-N 0 0 535.004 6.041 1 5 KKBFRN Cc1nc(NCCCCNc2ccnc3cc(Cl)ccc32)nc(-c2cccc([N+](=O)[O-])c2)c1C(=O)OC(C)C ZINC000084586950 562743478 /nfs/dbraw/zinc/74/34/78/562743478.db2.gz TXVUPUSKNKXHLY-UHFFFAOYSA-N 0 0 549.031 6.431 1 5 KKBFRN COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCCCNc1ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c13)C(=O)OC2 ZINC000084707940 562750119 /nfs/dbraw/zinc/75/01/19/562750119.db2.gz VQJWGOSWIJEXNZ-VXLYETTFSA-N 0 0 628.682 5.560 1 5 KKBFRN CC(C)C[C@@H](NC(=O)/C=C/c1ccccc1[N+](=O)[O-])C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc21 ZINC000084713046 562750855 /nfs/dbraw/zinc/75/08/55/562750855.db2.gz IECOVORCHGGVFQ-FSRVBVOVSA-N 0 0 628.129 6.097 1 5 KKBFRN C[N+](C)(C)[C@@H]1CCC[C@@H]1O[P@@](=O)([O-])OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3 ZINC000084741711 562752205 /nfs/dbraw/zinc/75/22/05/562752205.db2.gz XHDNROSBCNATKW-RHJNCEOJSA-O 0 0 510.720 7.641 1 5 KKBFRN COC(=O)[C@]1(O)[C@](C)(O)c2cc(OC)c3cc(C)c(O)cc3c2[C@@]12Oc1cc3c(cc(OC)c4cc(C)c(O)cc34)c(C)c1O2 ZINC000084757256 562752417 /nfs/dbraw/zinc/75/24/17/562752417.db2.gz SQKDBCWVGPHQAS-PLJDCMBSSA-N 0 0 612.631 5.249 1 5 KKBFRN C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)OCCC)c(CCC(=O)OCCO)c4C)[C@]1(C)C3=CC=C(C(=O)OC)[C@@H]1C(=O)OC ZINC000085540165 562753202 /nfs/dbraw/zinc/75/32/02/562753202.db2.gz LHXFPSQJODNWEW-WEKDAAGDSA-N 0 0 790.914 6.758 1 5 in-man KKBFRN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)CC(C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)[N+](=O)[O-] ZINC000095537999 562754459 /nfs/dbraw/zinc/75/44/59/562754459.db2.gz OATDOQKMYUXABX-XWFAOHJZSA-N 0 0 793.962 6.769 1 5 KKBFRN O=C(Oc1coc(CSc2ccc(OC(F)(F)F)cc2)cc1=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000095577896 562771127 /nfs/dbraw/zinc/77/11/27/562771127.db2.gz JFPVLLOAGVVRKH-UHFFFAOYSA-N 0 0 501.822 5.612 1 5 KKBFRN O=S(=O)(NCCCNc1c2c3ccccc3nc-2oc2ccc(Br)cc21)c1ccc2ccccc2c1 ZINC000095579463 562771575 /nfs/dbraw/zinc/77/15/75/562771575.db2.gz YCIBMKHJBVXPPV-UHFFFAOYSA-N 0 0 560.473 6.782 1 5 KKBFRN Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1Cl ZINC000095583791 562773081 /nfs/dbraw/zinc/77/30/81/562773081.db2.gz UDSHMSKVFCABTF-UHFFFAOYSA-N 0 0 507.015 7.076 1 5 KKBFRN COc1cc2cccnc2c(N[C@H](C)CCCN[C@H](c2nnnn2C(C)(C)C)c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)c1 ZINC000095590992 562775436 /nfs/dbraw/zinc/77/54/36/562775436.db2.gz ZRUBUTBWUZCZQI-DYFWCNIKSA-N 0 0 670.775 5.027 1 5 KKBFRN O=[N+]([O-])c1ccc2c(c1)nc(Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n2Cc1cc(-c2ccc(F)cc2)no1 ZINC000095592399 562775906 /nfs/dbraw/zinc/77/59/06/562775906.db2.gz ZFVLYIJGNVNNOL-UHFFFAOYSA-N 0 0 536.457 5.755 1 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CCCCOc3ccc5nc(C)n(-c6ccc([N+](=O)[O-])cc6)c(=O)c5c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000096940265 562804913 /nfs/dbraw/zinc/80/49/13/562804913.db2.gz NFDFBSFFGLQQOR-HQWAKXSNSA-N 0 0 792.798 5.698 1 5 KKBFRN O=[N+]([O-])c1cc(C(F)(F)F)c(I)c([N+](=O)[O-])c1[N-]c1ncc(C(F)(F)F)cc1Cl ZINC000098081899 562805137 /nfs/dbraw/zinc/80/51/37/562805137.db2.gz YONFVYUNYGNKPC-UHFFFAOYSA-N 0 0 556.544 5.937 1 5 KKBFRN COc1cc([C@H]2CC(c3cccc4ccccc43)=NN2C(C)=O)ccc1OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 ZINC000098082379 562805248 /nfs/dbraw/zinc/80/52/48/562805248.db2.gz RMYAIZIZHGGFSL-SSEXGKCCSA-N 0 0 576.613 5.673 1 5 KKBFRN O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1c-2cccc1[N+](=O)[O-] ZINC000098085522 562805845 /nfs/dbraw/zinc/80/58/45/562805845.db2.gz OYTPXCNPHCBFOT-UHFFFAOYSA-N 0 0 500.386 5.374 1 5 KKBFRN O=C1c2ccccc2[C@@](O[C@H]2CCC[C@H](O)CCC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000101405098 562810586 /nfs/dbraw/zinc/81/05/86/562810586.db2.gz PLMKMNORAQBERX-FVVBACEJSA-N 0 0 521.013 6.206 1 5 KKBFRN CSc1ccc([C@@H]2CC(c3ccc(Cl)cc3Cl)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000103171723 562814869 /nfs/dbraw/zinc/81/48/69/562814869.db2.gz CPMLNKNVOIDFGY-DEOSSOPVSA-N 0 0 541.485 8.103 1 5 KKBFRN CSc1ccc([C@H]2CC(c3ccc(Cl)cc3Cl)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000103171726 562814880 /nfs/dbraw/zinc/81/48/80/562814880.db2.gz CPMLNKNVOIDFGY-XMMPIXPASA-N 0 0 541.485 8.103 1 5 KKBFRN O=C(NN1C(=O)/C(=C/c2ccccc2)S[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 ZINC000103172774 562814929 /nfs/dbraw/zinc/81/49/29/562814929.db2.gz QIYIQNAOJZJLRK-JQTKYWOZSA-N 0 0 507.571 6.222 1 5 KKBFRN O=C(/C=C/c1ccccc1Cl)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1cc2ccccc2nc1Cl ZINC000103173772 562814965 /nfs/dbraw/zinc/81/49/65/562814965.db2.gz XIQNEUBVJMHOAP-LECAJKHHSA-N 0 0 519.344 6.382 1 5 KKBFRN CCN(CC)C(=O)[C@H]1CCCN1Cc1c(Br)c2cc(OC)c(OC)cc2c2c(Br)c(OC)ccc12 ZINC000103174776 562814994 /nfs/dbraw/zinc/81/49/94/562814994.db2.gz QRVNAPDGSFPNQU-HXUWFJFHSA-N 0 0 608.371 6.377 1 5 KKBFRN Cc1nnsc1C(=O)N(c1ccc(C)c(Cl)c1)[C@H](C(=O)NC1CCCCC1)c1ccccc1[N+](=O)[O-] ZINC000103200980 562816076 /nfs/dbraw/zinc/81/60/76/562816076.db2.gz UGZGSZDZNBPSFZ-QFIPXVFZSA-N 0 0 528.034 5.554 1 5 KKBFRN O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@@H]1c1ccc(Cl)cc1 ZINC000103212683 562816776 /nfs/dbraw/zinc/81/67/76/562816776.db2.gz SMEWSKSRZFYNCR-MUUNZHRXSA-N 0 0 572.024 7.221 1 5 KKBFRN O=C(NN1C(=O)/C(=C/c2ccc(Cl)cc2)S[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 ZINC000103217105 562817182 /nfs/dbraw/zinc/81/71/82/562817182.db2.gz USSRBDXCPGTNPH-FQWZWQHVSA-N 0 0 542.016 6.875 1 5 KKBFRN O=C(/C=C/c1ccccc1O)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1cc2ccccc2nc1Cl ZINC000103219752 562817415 /nfs/dbraw/zinc/81/74/15/562817415.db2.gz DPMGNYKLICHPJQ-LECAJKHHSA-N 0 0 500.898 5.435 1 5 KKBFRN Cc1snnc1C(=O)N(c1ccc(C)c(F)c1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1[N+](=O)[O-] ZINC000103222229 562817462 /nfs/dbraw/zinc/81/74/62/562817462.db2.gz YQQARPOYTULJIX-HSZRJFAPSA-N 0 0 511.579 5.039 1 5 KKBFRN CCC/C(=C\C(=O)OCC)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] ZINC000103221567 562817464 /nfs/dbraw/zinc/81/74/64/562817464.db2.gz CBJFZNHXNLLGJY-WYMLVPIESA-N 0 0 501.841 6.463 1 5 KKBFRN COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCn3c(C)ncc3[N+](=O)[O-])[C@@H]12 ZINC000103224848 562817632 /nfs/dbraw/zinc/81/76/32/562817632.db2.gz UPZBXNNTBPHEOX-JORIVFIJSA-N 0 0 554.691 7.263 1 5 KKBFRN CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3cccc([N+](=O)[O-])c3)CCC[C@]21C ZINC000103249284 562820114 /nfs/dbraw/zinc/82/01/14/562820114.db2.gz NZAFKGHEEVBEJS-NJANNMLCSA-N 0 0 567.730 7.095 1 5 KKBFRN O=C(CSc1ccc([N+](=O)[O-])cc1)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccccc1C(F)(F)F ZINC000103267742 562822579 /nfs/dbraw/zinc/82/25/79/562822579.db2.gz HPEOQMAYOZPTET-HSZRJFAPSA-N 0 0 553.518 6.190 1 5 KKBFRN COC(=O)C1C(Nc2ccccc2)=C[C@@H](c2ccccc2[N+](=O)[O-])N(c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000142903511 562834422 /nfs/dbraw/zinc/83/44/22/562834422.db2.gz BKBKBHAGUFZNFN-MFMCTBQISA-N 0 0 550.571 6.735 1 5 KKBFRN CO[C@H]1[C@@H](N(C)C(=O)c2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N(Cc1ccccc1)C4 ZINC000150530718 562843797 /nfs/dbraw/zinc/84/37/97/562843797.db2.gz ABNYYFBELSVSNV-DPAFENMKSA-N 0 0 660.774 7.819 1 5 KKBFRN O=c1c2ccccc2nc(-c2ccccc2Cl)n1CCc1ccc2nc(-c3ccccc3Cl)n(-c3ccccc3[N+](=O)[O-])c(=O)c2c1 ZINC000150588426 562845983 /nfs/dbraw/zinc/84/59/83/562845983.db2.gz NYUAAKPSFMVGSP-UHFFFAOYSA-N 0 0 660.517 7.887 1 5 KKBFRN O=c1c2cc(I)ccc2nc(Cc2ccccc2Nc2ccccc2)n1NC1=NN[C@@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000150590695 562846128 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O=[N+]([O-])c1ccc([C@@H]2CC(c3ccccc3)=NN2C(=S)Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)cc1 ZINC000299840474 562888583 /nfs/dbraw/zinc/88/85/83/562888583.db2.gz XGFUPPFLSVGZKU-MHZLTWQESA-N 0 0 623.649 7.093 1 5 KKBFRN O=[N+]([O-])c1ccc(C2=NC(=S)N[C@@H](c3ccc(OCc4csc(-c5ccccc5)n4)cc3)C2)cc1 ZINC000299850648 562890655 /nfs/dbraw/zinc/89/06/55/562890655.db2.gz CNIYRBXVDYCJOL-XMMPIXPASA-N 0 0 500.605 5.857 1 5 KKBFRN COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OCc3cccc4ccccc43)c2)c(OCc2ccccc2)c1 ZINC000299851457 562890770 /nfs/dbraw/zinc/89/07/70/562890770.db2.gz GQFLCKLOFBXECI-UHFFFAOYSA-N 0 0 562.578 6.945 1 5 KKBFRN COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OC3Cc4ccccc4C3)c2)c(OCc2ccccc2)c1 ZINC000299852227 562890885 /nfs/dbraw/zinc/89/08/85/562890885.db2.gz PBQPPRROVGFBQY-UHFFFAOYSA-N 0 0 538.556 5.759 1 5 KKBFRN O=[N+]([O-])c1ccc(-c2nn(-c3ccc(Br)cc3)cc2[C@@H]2CC(c3ccccc3)=NN2c2ccccc2)cc1 ZINC000299855495 562891679 /nfs/dbraw/zinc/89/16/79/562891679.db2.gz BFCNZZJVMUPHNM-LJAQVGFWSA-N 0 0 564.443 7.566 1 5 KKBFRN COc1ccc(OC)c2c3oc(-c4ccc(OCc5ccccc5)c(OCc5ccccc5)c4)cc(=O)c3cc(OC)c12 ZINC000299867475 562894873 /nfs/dbraw/zinc/89/48/73/562894873.db2.gz YBTBEMHDHHHNOI-UHFFFAOYSA-N 0 0 574.629 7.797 1 5 KKBFRN CNC1=C([N+](=O)[O-])[C@@H](c2ccc(N3CCN(c4ccnc5cc(Cl)ccc54)CC3)cc2)c2cc([N+](=O)[O-])ccc2O1 ZINC000473082152 562896693 /nfs/dbraw/zinc/89/66/93/562896693.db2.gz GIFSKDGDEUXYAF-MHZLTWQESA-N 0 0 573.009 5.313 1 5 KKBFRN O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccc(Br)cc2)nc(Cc2ccc(F)cc2)n1 ZINC000473114944 562899019 /nfs/dbraw/zinc/89/90/19/562899019.db2.gz PNFKOJCZXAOKNO-UHFFFAOYSA-N 0 0 537.388 7.563 1 5 KKBFRN O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccccc2[N+](=O)[O-])nc(Cc2ccc(F)cc2)n1 ZINC000473115519 562899042 /nfs/dbraw/zinc/89/90/42/562899042.db2.gz UBTLVKWUUAFFQU-UHFFFAOYSA-N 0 0 503.489 6.708 1 5 KKBFRN O=c1cc(OCCCCN=c2[nH]c3ccc([N+](=O)[O-])cc3s2)cc2oc(-c3ccccc3)cc(O)c1-2 ZINC000473154691 562902232 /nfs/dbraw/zinc/90/22/32/562902232.db2.gz KJQCZKBUTDSPRO-UHFFFAOYSA-N 0 0 503.536 5.377 1 5 KKBFRN O=C1OC[C@]2(O)Nc3c4cccnc4c4ncccc4c3[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]12 ZINC000653687529 562906604 /nfs/dbraw/zinc/90/66/04/562906604.db2.gz CSXIVXJRBFIYFA-WLENULPWSA-N 0 0 519.401 5.240 1 5 KKBFRN CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2ccccc2OC)ccc1C ZINC000653731202 562909519 /nfs/dbraw/zinc/90/95/19/562909519.db2.gz GUFMRFMWPVEYRK-UHFFFAOYSA-N 0 0 541.568 5.300 1 5 KKBFRN CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)[C@H](CO)[C@H]4NC(=S)Nc1cccc([N+](=O)[O-])c1 ZINC000653735512 562909608 /nfs/dbraw/zinc/90/96/08/562909608.db2.gz ZAHUNUONZSCPKV-SGAOCFLWSA-N 0 0 557.757 5.834 1 5 KKBFRN CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2-c1ccc(CCCO)cc1 ZINC000653748001 562910493 /nfs/dbraw/zinc/91/04/93/562910493.db2.gz RGJUJSDOHVLJHD-UHFFFAOYSA-N 0 0 516.554 5.062 1 5 KKBFRN COc1ccc(CCC(=O)N(c2ccc(Br)cc2)[C@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000653760876 562911305 /nfs/dbraw/zinc/91/13/05/562911305.db2.gz IKTKWRDEWFJXQH-LJAQVGFWSA-N 0 0 594.506 6.522 1 5 KKBFRN COc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000653769896 562911813 /nfs/dbraw/zinc/91/18/13/562911813.db2.gz BHQNDESBGPCNLY-PMERELPUSA-N 0 0 540.620 5.851 1 5 KKBFRN CCOC(=O)C1C(Nc2ccccc2)=C[C@@H](c2ccc(F)cc2)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000653793988 562912867 /nfs/dbraw/zinc/91/28/67/562912867.db2.gz XDPUXZMTRVTTNM-IGYGKHONSA-N 0 0 537.591 7.356 1 5 KKBFRN O=C1c2cc(I)ccc2Oc2cc([N+](=O)[O-])ccc2N1c1ccc(Br)cc1F ZINC000653836240 562914757 /nfs/dbraw/zinc/91/47/57/562914757.db2.gz ROWRHVVMGNSJDC-UHFFFAOYSA-N 0 0 555.097 6.185 1 5 KKBFRN O=c1oc2ccccc2cc1C1=CSC2=NC3=C(CSc4ccccc43)[C@@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000653873793 562916565 /nfs/dbraw/zinc/91/65/65/562916565.db2.gz LXPHGSNQAIIPIB-AREMUKBSSA-N 0 0 523.595 6.676 1 5 KKBFRN CC(C)=CCC/C(C)=C\CC/C(C)=C/C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(\C)CC/C=C(/C)CC[C@@H]1OC1(C)C ZINC000085924877 571791864 /nfs/dbraw/zinc/79/18/64/571791864.db2.gz WQKGZVZKMBRSEI-HCYWRPMBSA-N 0 0 556.919 12.597 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)CCC1=C(C)C[C@H](O)CC1(C)C ZINC000086007178 571793340 /nfs/dbraw/zinc/79/33/40/571793340.db2.gz ZAYHYNGKERKFHJ-WCNVLDKASA-N 0 0 570.902 10.771 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C=C(\C)CC[C@H]1OC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C ZINC000085673595 574411230 /nfs/dbraw/zinc/41/12/30/574411230.db2.gz SELMQMFULRQVFS-DGXAIMGKSA-N 0 0 552.887 11.983 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C ZINC000085925674 574411524 /nfs/dbraw/zinc/41/15/24/574411524.db2.gz CMOLUFWHADIFGS-XHIIVKSBSA-N 0 0 568.886 10.788 1 5 endogenous,in-man KKBFRN CC(=C\C=C/C=C(C)/C=C\C=C(C)/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C\C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C ZINC000085965464 574411579 /nfs/dbraw/zinc/41/15/79/574411579.db2.gz DJOWTWWHMWQATC-OJNPNFPSSA-N 0 0 602.900 8.713 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@@H]1O[C@]1(C)CCC=C(C)C ZINC000086021100 574411615 /nfs/dbraw/zinc/41/16/15/574411615.db2.gz KAOPTJGOSUTKJR-QAQVMGEXSA-N 0 0 552.887 12.149 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@H]1O[C@]1(C)CCC=C(C)C ZINC000086021096 574411625 /nfs/dbraw/zinc/41/16/25/574411625.db2.gz KAOPTJGOSUTKJR-ZJARJJBZSA-N 0 0 552.887 12.149 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1 ZINC000086038424 574411659 /nfs/dbraw/zinc/41/16/59/574411659.db2.gz IFYMEZNJCAQUME-CMZHJFIWSA-N 0 0 584.885 9.759 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C\C1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1 ZINC000086038430 574411661 /nfs/dbraw/zinc/41/16/61/574411661.db2.gz IFYMEZNJCAQUME-JAAXKMKMSA-N 0 0 584.885 9.759 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2[C@](C)(CCCC2(C)C)O1 ZINC000095619561 574411732 /nfs/dbraw/zinc/41/17/32/574411732.db2.gz WEJIOGMJJWSQFC-MFIDPPMCSA-N 0 0 568.886 10.788 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/[C@@H]1C(C)=CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2[C@](C)(CCCC2(C)C)O1 ZINC000095619565 574411763 /nfs/dbraw/zinc/41/17/63/574411763.db2.gz QWVMSYBGKWZIIE-JAVDSIAXSA-N 0 0 552.887 11.673 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)[C@H](O)[C@@H](O)CC1(C)C ZINC000100773830 574411931 /nfs/dbraw/zinc/41/19/31/574411931.db2.gz RNQDFWZVKBSPOZ-WRFIPARCSA-N 0 0 584.885 9.518 1 5 endogenous,in-man KKBFRN CC(=C\C=C/C=C(C)/C=C\C=C(C)/C=C/[C@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O)/C=C\C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000100778232 574412174 /nfs/dbraw/zinc/41/21/74/574412174.db2.gz DJOWTWWHMWQATC-CQNRPYHJSA-N 0 0 602.900 8.713 1 5 endogenous,in-man KKBFRN O=C(N[C@H]1CC[N@+]([O-])(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 ZINC000261094928 717178500 /nfs/dbraw/zinc/17/85/00/717178500.db2.gz FDUXETILSFJQIF-SJZUFTPWSA-N 0 0 709.731 8.395 1 5 KKBFRN CC(=C\C=C\C=C(C)\C=C/C=C(C)\C=C/C1=C(C)C[C@@H](O)CC1(C)C)/C=C\C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000085542417 291916305 /nfs/dbraw/zinc/91/63/05/291916305.db2.gz JKQXZKUSFCKOGQ-OKBMTVPNSA-N 0 0 568.886 10.547 1 5 biogenic,in-vitro KKBFRN COc1ccc2c(ccc3c(-c4c(O)ccc5c4ccc4c(-c6c(O)cc(OC)c7c8ccc(O)cc8ccc67)c(O)cc(OC)c54)c(O)cc(OC)c23)c1 ZINC000049823208 291980527 /nfs/dbraw/zinc/98/05/27/291980527.db2.gz UVRKBDXVSOFXIN-UHFFFAOYSA-N 0 0 730.769 10.502 1 5 biogenic,in-vitro KKBFRN Cn1c2c(O)cccc2c(=O)c2c(O)cc3c(c21)C=C[C@](C)(COc1c(O)ccc2c(=O)c4c(O)cc5c(c4n(C)c21)C=CC(C)(C)O5)O3 ZINC000085811300 291989641 /nfs/dbraw/zinc/98/96/41/291989641.db2.gz YSTMDXZQPAOBAY-KXQOOQHDSA-N 0 0 660.679 5.947 1 5 biogenic,in-vitro KKBFRN COc1ccc(N2C(=O)/C(=C(\C)c3cc4ccccc4oc3=O)N=C2c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000001628942 561677918 /nfs/dbraw/zinc/67/79/18/561677918.db2.gz QSWCSETWBQHEKX-IWIPYMOSSA-N 0 0 515.909 5.588 1 5 KKBFRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3cccs3)C2)cc1 ZINC000005579446 561696828 /nfs/dbraw/zinc/69/68/28/561696828.db2.gz VIKOCWSZFQYGNC-DEOSSOPVSA-N 0 0 546.630 5.757 1 5 KKBFRN O=C1CS[C@@H](c2ccccc2[N+](=O)[O-])N1c1ccc(-n2c(=O)c3ccccc3nc2-c2ccccc2)cc1 ZINC000006006392 561701510 /nfs/dbraw/zinc/70/15/10/561701510.db2.gz OBXPKGBBVTUGBN-LJAQVGFWSA-N 0 0 520.570 5.740 1 5 KKBFRN CC(/C=C/C1=C(C)[C@@H](O)C(=O)CC1(C)C)=C\C=C\C(C)=C/C=C/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)[C@@H](O)C(=O)CC1(C)C ZINC000008195611 561705111 /nfs/dbraw/zinc/70/51/11/561705111.db2.gz RQWOHGAQECLWCJ-PHLNWBSBSA-N 0 0 596.852 8.905 1 5 aggregator KKBFRN Cc1cccc(C)c1N(C(=O)c1ccccc1Cl)C(=O)[C@@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000013471189 561714001 /nfs/dbraw/zinc/71/40/01/561714001.db2.gz LRWQOJYFZBJAOO-RUZDIDTESA-N 0 0 507.974 5.112 1 5 KKBFRN NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1 ZINC000013878869 561735339 /nfs/dbraw/zinc/73/53/39/561735339.db2.gz BIYLBWGWDPZLPM-SANMLTNESA-N 0 0 502.615 5.548 3 5 KKBFRN COc1ccc2c(c1)CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1[C@H]2c1ccccc1Cl ZINC000013913494 561735718 /nfs/dbraw/zinc/73/57/18/561735718.db2.gz SDGYOHOQXZBJEH-HHHXNRCGSA-N 0 0 519.384 7.251 1 5 KKBFRN NC(=O)C[C@H](NC(=O)c1ccc(Br)cc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1 ZINC000015937452 561753455 /nfs/dbraw/zinc/75/34/55/561753455.db2.gz HIQMNMRXTQJKQQ-NRFANRHFSA-N 0 0 517.424 5.229 3 5 KKBFRN CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(C)=N1 ZINC000026474663 561790961 /nfs/dbraw/zinc/79/09/61/561790961.db2.gz NAYWWBULWPPHFW-PMERELPUSA-N 0 0 570.646 6.439 1 5 KKBFRN COc1cc(OC)c2c(O)c(-c3cc(-c4cccc([N+](=O)[O-])c4)c4cc(OC)cc(OC)c4c3O)cc(-c3cccc([N+](=O)[O-])c3)c2c1 ZINC000026645777 561807483 /nfs/dbraw/zinc/80/74/83/561807483.db2.gz XDJSFLZTRGPBAG-UHFFFAOYSA-N 0 0 648.624 8.256 1 5 KKBFRN O=[N+]([O-])c1c(Cl)cccc1-c1cn(CC(I)=C(I)I)cc1Cl ZINC000027639524 561875135 /nfs/dbraw/zinc/87/51/35/561875135.db2.gz VFXFCFDSBBUENJ-UHFFFAOYSA-N 0 0 674.829 6.844 1 5 KKBFRN COC(=O)c1c(=O)c2c(OCc3ccccc3)cc(OCc3ccccc3)cc2oc1-c1ccc([N+](=O)[O-])cc1 ZINC000027893460 561890045 /nfs/dbraw/zinc/89/00/45/561890045.db2.gz UDQCXEYRHMOALB-UHFFFAOYSA-N 0 0 537.524 6.313 1 5 KKBFRN O=c1c2ccc3c4ccc5c(=O)n(CCc6ccccn6)c(=O)c6ccc(c7ccc(c(=O)n1CCc1ccccn1)c2c37)c4c56 ZINC000028116958 561903933 /nfs/dbraw/zinc/90/39/33/561903933.db2.gz HPIVXYVMDHARDA-UHFFFAOYSA-N 0 0 600.634 5.238 1 5 KKBFRN CCc1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4CC)[C@@]1(C)C3=CCC(C(=O)OC)=C1C(=O)OC ZINC000028256900 561911598 /nfs/dbraw/zinc/91/15/98/561911598.db2.gz ZUBNUJWKGLODPE-KXQOOQHDSA-N 0 0 618.778 7.592 1 5 KKBFRN CCCCCC(=O)CCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000028231889 561909234 /nfs/dbraw/zinc/90/92/34/561909234.db2.gz HIIKQTFNFSAFPI-SANMLTNESA-O 0 0 524.700 5.908 1 5 KKBFRN CC(C)[C@H](NC(=O)N1CC[C@H](C)O1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000028474226 561927494 /nfs/dbraw/zinc/92/74/94/561927494.db2.gz KONBXVXICPEMGC-GYONPCJKSA-N 0 0 678.186 5.492 1 5 KKBFRN COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1Cc1ccccn1 ZINC000028524679 561930885 /nfs/dbraw/zinc/93/08/85/561930885.db2.gz IQAGIMRZZVBEQG-UHFFFAOYSA-N 0 0 520.615 5.609 1 5 KKBFRN CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCc3ccncc3)c21 ZINC000028525377 561931183 /nfs/dbraw/zinc/93/11/83/561931183.db2.gz ZAVSRGDMBMGYKZ-UHFFFAOYSA-N 0 0 619.748 5.943 1 5 KKBFRN COc1ccc([C@@H](c2ccc(OC[C@@H](O)CN3CCOCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529472 561934150 /nfs/dbraw/zinc/93/41/50/561934150.db2.gz SBEGDLREJOJLEK-WJVKJDHCSA-N 0 0 533.668 6.254 1 5 KKBFRN CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@@]2(OCC)c1ccc(C)cc1 ZINC000028654261 561946259 /nfs/dbraw/zinc/94/62/59/561946259.db2.gz TVSWOSIKELBANT-NSOVKSMOSA-N 0 0 620.511 7.114 1 5 KKBFRN CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@]2(OCC)c1ccc(OC)cc1 ZINC000028654278 561946270 /nfs/dbraw/zinc/94/62/70/561946270.db2.gz CSFRTUCDLGCBRB-VSGBNLITSA-N 0 0 636.510 6.815 1 5 KKBFRN CCCCC/C=C/C/C=C/CCCCCCC[C@@H]1OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)O1 ZINC000028759552 561957575 /nfs/dbraw/zinc/95/75/75/561957575.db2.gz RIGYYDBUJVIUEP-RGOZDUJYSA-O 0 0 504.669 6.381 1 5 KKBFRN CCCCC/C=C/C/C=C/CCCCCCC[C@@H]1OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)O1 ZINC000028759556 561957591 /nfs/dbraw/zinc/95/75/91/561957591.db2.gz RIGYYDBUJVIUEP-SSNCGXALSA-O 0 0 504.669 6.381 1 5 KKBFRN Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCC[N+]4([O-])CCCC4)cc3)nc12 ZINC000029042369 561991470 /nfs/dbraw/zinc/99/14/70/561991470.db2.gz URNMUIDFWOJTPW-UHFFFAOYSA-N 0 0 510.425 6.538 1 5 KKBFRN COc1cc([C@@H]2c3cc4nc5cc6ccccc6cc5nc4cc3[C@@H](Nc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1O ZINC000029207849 562005372 /nfs/dbraw/zinc/00/53/72/562005372.db2.gz VIBHMEQHHFOTNK-FGOXNAHJSA-N 0 0 628.641 6.655 1 5 KKBFRN Oc1cccc(-c2c3ccc(n3)c(-c3cccc(O)c3)c3ccc([nH]3)c(-c3cccc(O)c3)c3ccc([nH]3)c(-c3cccc(O)c3)c3ccc2n3)c1 ZINC000029225125 562007990 /nfs/dbraw/zinc/00/79/90/562007990.db2.gz XAEPFBXVLMACNN-UHFFFAOYSA-N 0 0 678.748 10.360 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)CCc2ccc([N+](=O)[O-])cc2)c(C(=O)c2ccccc2)c1 ZINC000029322801 562013175 /nfs/dbraw/zinc/01/31/75/562013175.db2.gz UKWLWZDGCRIUHJ-HEHNFIMWSA-N 0 0 630.613 7.217 1 5 KKBFRN O=C(Nc1ccccc1)c1csc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)c2cccc3ccccc32)n1 ZINC000029227866 562008758 /nfs/dbraw/zinc/00/87/58/562008758.db2.gz FLKCYAYSWJBUPP-VWLOTQADSA-N 0 0 522.586 6.171 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)CCc2ccc(F)cc2)c(C(=O)c2ccccc2)c1 ZINC000029330883 562013876 /nfs/dbraw/zinc/01/38/76/562013876.db2.gz DWVVDTICAQQQFF-HEHNFIMWSA-N 0 0 603.606 7.448 1 5 KKBFRN CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCCc2c(N)[nH]c(N)nc2=O)c2ccc([N+](=O)[O-])c(F)c2F)cc1)C(=O)OC(C)(C)C ZINC000029246767 562010760 /nfs/dbraw/zinc/01/07/60/562010760.db2.gz ZPNUDZSOWXKKAU-JOCHJYFZSA-N 0 0 687.745 5.004 1 5 KKBFRN CC[C@@H](c1ccc(O)cc1)[C@@H](CSCCCCCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029398405 562019209 /nfs/dbraw/zinc/01/92/09/562019209.db2.gz ISOYPQOHWTTZMQ-DQEYMECFSA-N 0 0 550.681 7.225 1 5 KKBFRN CC[C@@H](c1ccc(O)c(CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1)[C@H](CC)c1ccc(O)cc1 ZINC000029401197 562019727 /nfs/dbraw/zinc/01/97/27/562019727.db2.gz FJSQSYFVZJVZQW-PKTZIBPZSA-N 0 0 502.567 5.922 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)CCc2ccc(Cl)cc2)c(C(=O)c2ccccc2)c1 ZINC000029335272 562014210 /nfs/dbraw/zinc/01/42/10/562014210.db2.gz SWSSURKFRCGQOX-HEHNFIMWSA-N 0 0 620.061 7.962 1 5 KKBFRN O=C1CS[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(-c2ccc(-n3c(=O)c4ccccc4nc3-c3ccccc3)cc2)cc1 ZINC000029493274 562029381 /nfs/dbraw/zinc/02/93/81/562029381.db2.gz CFEBEKAVOLREQY-PGUFJCEWSA-N 0 0 596.668 7.407 1 5 KKBFRN CCCN1C(=O)c2ccccc2[C@]1(OCc1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(C(C)(C)C)cc1 ZINC000035064276 562044588 /nfs/dbraw/zinc/04/45/88/562044588.db2.gz KCHCPTJMORMXJX-GDLZYMKVSA-N 0 0 502.567 5.905 1 5 KKBFRN Cc1ccccc1-c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)nn1C[C@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000038145750 562064530 /nfs/dbraw/zinc/06/45/30/562064530.db2.gz HYVXTFCODHDVNO-HSZRJFAPSA-N 0 0 563.536 5.909 3 5 KKBFRN CC(/C=C/C=C(C)/C=C/[C@@H]1C(C)=C[C@](C)(O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C ZINC000070454009 560048829 /nfs/dbraw/zinc/04/88/29/560048829.db2.gz CANBHAKPOREUGC-PPZIYVCSSA-N 0 0 598.912 10.005 1 5 biogenic,in-vitro KKBFRN O=[N+]([O-])[C@@H]1[C@@H](c2ccc(O)c(I)c2)N(Cc2cccnc2)CC[C@H]1c1ccccc1Br ZINC000043587316 562650048 /nfs/dbraw/zinc/65/00/48/562650048.db2.gz GEGDURRZLQZHRL-NMNUPHIUSA-N 0 0 594.247 5.530 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(C)(C)O2 ZINC000044306123 562653640 /nfs/dbraw/zinc/65/36/40/562653640.db2.gz NRDZAINFILWQSK-LOCOZNLXSA-N 0 0 603.593 6.702 1 5 KKBFRN c1c2ccccc2n2c1c1ccccc1nc2-c1ccccc1-c1nc2ccccc2c2cc3ccccc3n21 ZINC000049034304 562663496 /nfs/dbraw/zinc/66/34/96/562663496.db2.gz BURPIXNECTYUED-UHFFFAOYSA-N 0 0 510.600 8.929 1 5 KKBFRN c1c2ccccc2n2c1c1ccccc1nc2-c1cccc(-c2nc3ccccc3c3cc4ccccc4n32)c1 ZINC000049049122 562663711 /nfs/dbraw/zinc/66/37/11/562663711.db2.gz OSPQTPJTYGGZKN-UHFFFAOYSA-N 0 0 510.600 8.929 1 5 KKBFRN CC(C)(C)c1ccc(CNC(=O)COc2ccc(-c3nnc(-c4cccc([N+](=O)[O-])c4)o3)cc2[N+](=O)[O-])cc1 ZINC000049625741 562666872 /nfs/dbraw/zinc/66/68/72/562666872.db2.gz WXWXHMPNSKANFA-UHFFFAOYSA-N 0 0 531.525 5.213 1 5 KKBFRN O=C(Nc1ccc(NCCCN2CCOCC2)cc1)c1cccc2c(=O)c3cccc(C(=O)Nc4ccc(NCCCN5CCOCC5)cc4)c3[nH]c12 ZINC000049679288 562668835 /nfs/dbraw/zinc/66/88/35/562668835.db2.gz RVUIEFHFEUEXSF-UHFFFAOYSA-N 0 0 717.871 5.454 1 5 KKBFRN Cn1c(SCCCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1 ZINC000049723357 562673300 /nfs/dbraw/zinc/67/33/00/562673300.db2.gz NNDUNYYSKZEBPM-UHFFFAOYSA-N 0 0 531.594 5.873 1 5 KKBFRN CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34 ZINC000049793412 562684820 /nfs/dbraw/zinc/68/48/20/562684820.db2.gz ZYIFODIUXXTNDG-ZPGRZCPFSA-N 0 0 745.873 5.952 1 5 KKBFRN Nc1ccc(-c2c3ccc(n3)c(-c3ccc(N)cc3)c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)cc1 ZINC000049841368 562688281 /nfs/dbraw/zinc/68/82/81/562688281.db2.gz BJEWBJITYZDQQD-UHFFFAOYSA-N 0 0 644.782 10.702 1 5 KKBFRN CCOC(=O)C1=Cc2c3nc(cc4[nH]c(cc5nc(cc6[nH]c2c(CC)c6CC)c(CC)c5CC)c(CC)c4CC)[C@H](CC)[C@]31CC ZINC000058609449 562700992 /nfs/dbraw/zinc/70/09/92/562700992.db2.gz KZRLWZDZXYKABK-JFZQCQCWSA-N 0 0 632.893 9.769 1 5 KKBFRN CCc1c(C)c2[nH]c1cc1nc(cc3[nH]c4c(c3C)CCc4c3nc(c2C=O)[C@@H](C)[C@@H]3CCC(=O)OC)[C@](O)(CC)[C@]1(C)O ZINC000058677925 562701477 /nfs/dbraw/zinc/70/14/77/562701477.db2.gz VKLVHLNXWJFZPZ-DPYVTAEPSA-N 0 0 598.744 5.751 1 5 KKBFRN O=[N+]([O-])c1ccc(/C(=C/SC2CCCCC2)n2cc(SC3CCCCC3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000064235639 562704574 /nfs/dbraw/zinc/70/45/74/562704574.db2.gz RIOJTQSOWLHFBV-OOAXWGSJSA-N 0 0 564.733 8.704 1 5 KKBFRN COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(F)cc2)[C@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000064573030 562708641 /nfs/dbraw/zinc/70/86/41/562708641.db2.gz SPVLXLKDUQTNJT-PPYDQSFFSA-N 0 0 579.584 5.452 1 5 KKBFRN O=C(CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1)NCc1ccc(Cl)cc1 ZINC000066073957 562709632 /nfs/dbraw/zinc/70/96/32/562709632.db2.gz PDYXIXYDYVTPMZ-UHFFFAOYSA-N 0 0 513.000 5.519 1 5 KKBFRN O=C1c2ccccc2[C@](OCc2cccc(CO)c2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000066114021 562712270 /nfs/dbraw/zinc/71/22/70/562712270.db2.gz XWWSIFDOQOSJOX-GDLZYMKVSA-N 0 0 514.965 5.814 1 5 KKBFRN O=C1c2ccccc2[C@@](OCCCCO)(c2ccc(Br)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000066128784 562712781 /nfs/dbraw/zinc/71/27/81/562712781.db2.gz RGEFVEQIUYNOMK-VWLOTQADSA-N 0 0 511.372 5.004 1 5 KKBFRN CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000066138416 562713300 /nfs/dbraw/zinc/71/33/00/562713300.db2.gz SFQFJCCFGVGOGC-TWLDFKIOSA-N 0 0 555.631 5.956 3 5 KKBFRN NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1 ZINC000066148581 562713617 /nfs/dbraw/zinc/71/36/17/562713617.db2.gz JQRNJIHSVCORRL-QFIPXVFZSA-N 0 0 531.451 5.158 3 5 KKBFRN CS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)cc1 ZINC000068250456 562716233 /nfs/dbraw/zinc/71/62/33/562716233.db2.gz GTEDMDSLGCKYMS-UHFFFAOYSA-N 0 0 504.398 5.165 1 5 KKBFRN CC(C)(O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1c2ccccc2cc2ccccc21)C(=O)c1ccccc1 ZINC000071330770 562719186 /nfs/dbraw/zinc/71/91/86/562719186.db2.gz AXXCIFRWHKPHBU-XIFFEERXSA-N 0 0 512.653 7.499 1 5 KKBFRN CCCCCCN(C(=O)CCCCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@H](C(=O)NCCCC)C1CCCCC1 ZINC000072104579 562720501 /nfs/dbraw/zinc/72/05/01/562720501.db2.gz IRJOYCCYTKYWOS-PVXQIPPMSA-N 0 0 759.989 8.513 3 5 KKBFRN COc1ccccc1/C=C(/C(=O)N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3)c1ccccc1[N+](=O)[O-] ZINC000072112079 562722008 /nfs/dbraw/zinc/72/20/08/562722008.db2.gz HPVQEJICFXVZJM-PMPNLIMNSA-N 0 0 694.693 5.691 1 5 KKBFRN O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1)N1CCOCC1 ZINC000072120447 562724079 /nfs/dbraw/zinc/72/40/79/562724079.db2.gz PYQABUBRJXYESB-UHFFFAOYSA-N 0 0 516.523 6.729 1 5 KKBFRN CCCCCCN(C(=O)CCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@H](C)C(=O)NCCCC ZINC000072128024 562726042 /nfs/dbraw/zinc/72/60/42/562726042.db2.gz ULLWZCPMDSOVEQ-SYBRLPANSA-N 0 0 663.816 6.172 3 5 KKBFRN CCCNC(=O)c1ccc(N2CCC3(CC(c4cccc(Br)c4)=NO3)CC2)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000072134886 562727402 /nfs/dbraw/zinc/72/74/02/562727402.db2.gz TWJBFYAEHGJSAT-UHFFFAOYSA-N 0 0 654.949 6.566 3 5 KKBFRN CN1CCN(CC(=O)N2CCN(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)CC2)CC1 ZINC000072148896 562729915 /nfs/dbraw/zinc/72/99/15/562729915.db2.gz HFMILYGUZWGHPY-UHFFFAOYSA-N 0 0 691.758 5.669 1 5 KKBFRN CCC(=O)N1CCN(c2ccc(-n3c(=O)n(C)c(=O)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 ZINC000072148889 562729935 /nfs/dbraw/zinc/72/99/35/562729935.db2.gz WZIOHGSMWQVWIY-UHFFFAOYSA-N 0 0 638.650 5.530 1 5 KKBFRN O=C(Nc1cccc(Oc2ccnc3c2cccc3[N+](=O)[O-])c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000072173022 562730719 /nfs/dbraw/zinc/73/07/19/562730719.db2.gz QVMQFIDHTLTPSQ-UHFFFAOYSA-N 0 0 521.373 7.225 1 5 KKBFRN CNC(=O)c1ccc(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)cc1 ZINC000072175724 562731365 /nfs/dbraw/zinc/73/13/65/562731365.db2.gz MHSSNLFVZXULNC-UHFFFAOYSA-N 0 0 600.600 7.800 1 5 KKBFRN NC(=O)c1ccc(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)cc1 ZINC000072176204 562731527 /nfs/dbraw/zinc/73/15/27/562731527.db2.gz XYTYOJCADXAWNH-UHFFFAOYSA-N 0 0 586.573 7.539 1 5 KKBFRN O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(-c2ccc(CO[C@@H]3CCCCO3)cc2)c(C(F)(F)F)c1 ZINC000072176826 562731685 /nfs/dbraw/zinc/73/16/85/562731685.db2.gz ZKXJKHOTVJDSIM-KXQOOQHDSA-N 0 0 657.692 9.483 1 5 KKBFRN O=[N+]([O-])c1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2c2nc(-c3ccccc3)cs2)cc1 ZINC000072177942 562731914 /nfs/dbraw/zinc/73/19/14/562731914.db2.gz JPQMBINQJXXPIY-HSZRJFAPSA-N 0 0 505.397 6.837 1 5 KKBFRN Cc1ccc(-c2nn3c(SCC(=O)Nc4ccc(C5C6CC7CC(C6)CC5C7)cc4)nc4ccccc4c3nc2=O)cc1 ZINC000073196312 562735131 /nfs/dbraw/zinc/73/51/31/562735131.db2.gz APVVBZOYZRRAFR-UHFFFAOYSA-N 0 0 587.749 6.884 1 5 KKBFRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](c3ccccc3)C2)cc1 ZINC000073369069 562738336 /nfs/dbraw/zinc/73/83/36/562738336.db2.gz GJOJIEJJEVLOQP-SANMLTNESA-N 0 0 602.585 5.876 1 5 KKBFRN Cc1noc2c1[n+]([O-])cc(-c1ccc([N+](=O)[O-])cc1)c2C(c1ccccc1)c1c2onc(C)c2[n+]([O-])cc1-c1ccc([N+](=O)[O-])cc1 ZINC000082155949 562740634 /nfs/dbraw/zinc/74/06/34/562740634.db2.gz DCWJCGDNRBEBAV-UHFFFAOYSA-N 0 0 630.573 6.183 1 5 KKBFRN CC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@@H]1c3c(cc(O)c4c(=O)c5ccccc5oc43)OC(C)(C)[C@@H]1OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)OC2=O ZINC000084619421 562745270 /nfs/dbraw/zinc/74/52/70/562745270.db2.gz UOLYTWHGTVZMLC-WYYHMLNJSA-N 0 0 688.726 5.563 1 5 KKBFRN O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)C[C@@H]2CCN(S(=O)(=O)Cc3ccccc3)C2)s1 ZINC000084706310 562749956 /nfs/dbraw/zinc/74/99/56/562749956.db2.gz LLZSMVQVUUBYPA-NRFANRHFSA-N 0 0 520.076 5.164 1 5 KKBFRN CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)CC(C[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)[N+](=O)[O-] ZINC000095537998 562754471 /nfs/dbraw/zinc/75/44/71/562754471.db2.gz OATDOQKMYUXABX-JMNIVUANSA-N 0 0 793.962 6.769 1 5 KKBFRN COc1ccc(CNc2nc(NC[C@@H](C)OC(=O)Nc3ccc([N+](=O)[O-])cc3)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@H](C)O)nc23)cc1OC ZINC000095547895 562758944 /nfs/dbraw/zinc/75/89/44/562758944.db2.gz SPKWYHYWJKTONC-FCHUYYIVSA-N 0 0 772.820 5.428 1 5 KKBFRN CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)cc1 ZINC000095568389 562766564 /nfs/dbraw/zinc/76/65/64/562766564.db2.gz QKKYMBQXJHDZQF-MUUNZHRXSA-N 0 0 669.760 5.088 3 5 KKBFRN CCOC(=O)Cc1cc(Cl)c(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1[N+](=O)[O-] ZINC000095582089 562772402 /nfs/dbraw/zinc/77/24/02/562772402.db2.gz IZPBBLZSROPAOV-UHFFFAOYSA-N 0 0 509.971 6.191 1 5 KKBFRN CCc1c(C)c2cc3nc(cc4[nH]c(c(C(=O)OC)c5nc(cc1[nH]2)c(C)c5C(=O)OC)c(CCC(=O)OC)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC ZINC000095608107 562783370 /nfs/dbraw/zinc/78/33/70/562783370.db2.gz HJDJUZADTSPBMD-OFGIETDASA-N 0 0 764.832 6.002 1 5 KKBFRN CC=c1c(C)c2cc3nc(c4cc(=O)c5c(C)c(cc6[nH]c(cc1n2)c(C)c6CC)[nH]c45)[C@@H](CCC(=O)NCCCCCCNc1ccc([N+](=O)[O-])c2nonc21)[C@@H]3C ZINC000095612627 562785676 /nfs/dbraw/zinc/78/56/76/562785676.db2.gz NJFXWTJPKREUDT-SVEHJYQDSA-N 0 0 795.945 9.362 1 5 KKBFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000095613326 562786248 /nfs/dbraw/zinc/78/62/48/562786248.db2.gz KHVQFKZXEGQJHS-LUKXKIDXSA-N 0 0 768.745 8.831 1 5 KKBFRN O=[N+]([O-])c1ccc(C(c2c[nH]c3ccc(I)cc32)c2c[nH]c3ccc(I)cc32)cc1 ZINC000096905413 562798495 /nfs/dbraw/zinc/79/84/95/562798495.db2.gz XKUQTIDZTPYRFJ-UHFFFAOYSA-N 0 0 619.200 6.947 1 5 KKBFRN COc1cc2c(cc1OC)[C@H](N1CCC(n3c4ccc(Cl)cc4n(Cc4ccc([N+](=O)[O-])cc4)c3=O)CC1)CC2 ZINC000096933823 562803688 /nfs/dbraw/zinc/80/36/88/562803688.db2.gz CYLYVHBVGMOBGS-RUZDIDTESA-N 0 0 563.054 5.755 1 5 KKBFRN COc1ccc(Cl)cc1C(=O)Nc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000096934192 562803787 /nfs/dbraw/zinc/80/37/87/562803787.db2.gz UVCBIMBPMPUHSW-HHHXNRCGSA-N 0 0 526.980 6.865 1 5 KKBFRN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(Cl)ccc1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000096937709 562804328 /nfs/dbraw/zinc/80/43/28/562804328.db2.gz SBZCOGYYOKOCEH-QHCPKHFHSA-N 0 0 525.945 5.357 1 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CCCCCOc3ccc5nc(C)n(-c6ccc([N+](=O)[O-])cc6)c(=O)c5c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000096940270 562804905 /nfs/dbraw/zinc/80/49/05/562804905.db2.gz APIYWRNLSLWJTF-KXICPUGRSA-N 0 0 806.825 6.088 1 5 KKBFRN COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](CC(=O)Oc1cccc([N+](=O)[O-])c1)C2 ZINC000102971691 562813785 /nfs/dbraw/zinc/81/37/85/562813785.db2.gz FMMDBKJNHOXPHT-OAHLLOKOSA-N 0 0 523.563 5.005 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(-c4ccc(Cl)cc4)o3)C2)cc1OC ZINC000103167169 562814652 /nfs/dbraw/zinc/81/46/52/562814652.db2.gz NBHIIUYZONDKLN-RUZDIDTESA-N 0 0 587.057 8.005 1 5 KKBFRN CSc1ccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000103171709 562814877 /nfs/dbraw/zinc/81/48/77/562814877.db2.gz KRPRZNKUHCQEFZ-DEOSSOPVSA-N 0 0 517.592 6.704 1 5 KKBFRN C[C@@H]1C[C@H](C)CN(c2nc(-c3ccc(NCC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)nc(N3C[C@H](C)C[C@H](C)C3)n2)C1 ZINC000103197468 562815945 /nfs/dbraw/zinc/81/59/45/562815945.db2.gz NISXVBOPQOQMET-MESAYYPLSA-N 0 0 572.714 5.462 1 5 KKBFRN CCN(CC)C(=O)[C@@H]1CCCN1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103216624 562817132 /nfs/dbraw/zinc/81/71/32/562817132.db2.gz FZYXWDUTZSIIRC-QFIPXVFZSA-N 0 0 559.501 5.623 1 5 KKBFRN CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000116616100 562829413 /nfs/dbraw/zinc/82/94/13/562829413.db2.gz JJPMMOQSPNZDRD-GDLZYMKVSA-N 0 0 603.594 6.251 1 5 KKBFRN CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@H](C(=O)N[C@H](C(C)C)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000150574343 562845223 /nfs/dbraw/zinc/84/52/23/562845223.db2.gz ZXTFYXFYPJLDKU-IWQNTTPNSA-N 0 0 841.967 9.120 1 5 KKBFRN O=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](c2cccs2)[C@@](C2=NCCN2Cc2ccc(Cl)nc2)([N+](=O)[O-])[C@H]1c1cccs1 ZINC000150587364 562845907 /nfs/dbraw/zinc/84/59/07/562845907.db2.gz QLQRDOXEVOYNNK-NSROOHRNSA-N 0 0 697.630 5.938 1 5 KKBFRN Cc1csc(NC(=O)c2ccccc2)c1C(=O)NN1C2=Nc3ccccc3N[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2S[C@H]1/C=C/c1ccccc1 ZINC000150592832 562846343 /nfs/dbraw/zinc/84/63/43/562846343.db2.gz AJWWQCKGFSVCKX-BQTGZCQJSA-N 0 0 686.819 8.216 1 5 KKBFRN Cn1c2cccc(n2)n(C)c2cccc(n2)n(C)c2cccc(n2)n(C)c2cccc(n2)n(C)c2cccc(n2)n(C)c2cccc1n2 ZINC000161634118 562849170 /nfs/dbraw/zinc/84/91/70/562849170.db2.gz GWJKJXZMDDWZCP-UHFFFAOYSA-N 0 0 636.768 6.067 1 5 KKBFRN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@H]1OC(=O)C(Br)=C1Sc1nnc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000169296147 562852441 /nfs/dbraw/zinc/85/24/41/562852441.db2.gz RIUKCSSXNKJEPF-SGYVTOJHSA-N 0 0 554.488 6.172 1 5 KKBFRN CCOC(=O)c1c(C(=O)Nc2cccc(C(F)(F)F)c2)nn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1 ZINC000169312890 562855493 /nfs/dbraw/zinc/85/54/93/562855493.db2.gz PHHJKPOGVNWSAX-UHFFFAOYSA-N 0 0 524.455 5.895 1 5 KKBFRN CCOC(=O)c1c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1 ZINC000169312891 562855511 /nfs/dbraw/zinc/85/55/11/562855511.db2.gz IFLZFLMZIMNGNQ-UHFFFAOYSA-N 0 0 524.455 5.895 1 5 KKBFRN CCc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)[C@@]1(C)C5=CC=C(C(=O)OC)[C@H]1C(=O)OC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000169369327 562864700 /nfs/dbraw/zinc/86/47/00/562864700.db2.gz TYACUJIUKCIULA-WMZZLGCFSA-N 0 0 780.875 6.080 1 5 KKBFRN C[NH+](C)CCCNc1ccc(S(=O)(=O)[N-]C(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)ccc2CCCc2ccccc2)cc1[N+](=O)[O-] ZINC000169709947 562870457 /nfs/dbraw/zinc/87/04/57/562870457.db2.gz BNHGVCXFZQVGJD-UHFFFAOYSA-N 0 0 833.009 7.072 1 5 KKBFRN C[NH+](C)CCCNc1ccc(S(=O)(=O)[N-]C(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)sc2CCc2ccccc2)cc1[N+](=O)[O-] ZINC000169709956 562870478 /nfs/dbraw/zinc/87/04/78/562870478.db2.gz WRPSRMIRRUHFKL-UHFFFAOYSA-N 0 0 825.011 6.744 1 5 KKBFRN CCc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)[C@]1(C)C5=CC=C(C(=O)OC)[C@H]1C(=O)OC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000253669666 562882706 /nfs/dbraw/zinc/88/27/06/562882706.db2.gz TYACUJIUKCIULA-WHKVSQCWSA-N 0 0 780.875 6.080 1 5 KKBFRN COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](OC(C)=O)c3c(cc(OC)c4c(=O)c5cc6ccccc6nc5n(C)c43)OC2(C)C)cc1 ZINC000299827988 562884287 /nfs/dbraw/zinc/88/42/87/562884287.db2.gz PSVCKOVJQXXRHU-GZPSHMOJSA-N 0 0 608.647 5.658 1 5 KKBFRN COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN=C5C2)OCO4)CC[N@@+]1(C)[O-] ZINC000299845954 562889580 /nfs/dbraw/zinc/88/95/80/562889580.db2.gz LWAYRUKJQGEVTF-BYUPDSDESA-N 0 0 606.675 6.703 1 5 KKBFRN COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OC3Cc4ccccc4C3)c2)c(OCC(C)C)c1 ZINC000299852856 562890966 /nfs/dbraw/zinc/89/09/66/562890966.db2.gz YHTQVHDABLNPOZ-UHFFFAOYSA-N 0 0 504.539 5.215 1 5 KKBFRN Cc1ccc(S(=O)(=O)Nc2ccc(-c3cc(-c4ccc([N+](=O)[O-])cc4)n(-c4ccccc4)n3)cc2)cc1 ZINC000299870105 562895412 /nfs/dbraw/zinc/89/54/12/562895412.db2.gz VVSBSAWXTGCPGF-UHFFFAOYSA-N 0 0 510.575 6.224 1 5 KKBFRN CC=c1c(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)c(C)c6CC)c(C)c5c(=O)c4C(=O)OC)[C@@H](CCC(=O)NCCN1C(=O)C=CC1=O)[C@@H]3C ZINC000473117361 562899207 /nfs/dbraw/zinc/89/92/07/562899207.db2.gz YVWOJLBBDBZXDW-QODGQEPBSA-N 0 0 714.823 5.885 1 5 KKBFRN COc1ccc([N+](=O)[O-])c(C(=O)N(CCc2ccc(OC)c(OC)c2)[C@@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)c1 ZINC000653699604 562907241 /nfs/dbraw/zinc/90/72/41/562907241.db2.gz KTCYOHGOMNAEBY-SSEXGKCCSA-N 0 0 620.659 5.404 1 5 KKBFRN COc1ccc(CCN(C(=O)c2ccccc2)[C@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000653716061 562908490 /nfs/dbraw/zinc/90/84/90/562908490.db2.gz ZCZVPDMICCKIKT-LJAQVGFWSA-N 0 0 545.636 5.487 1 5 KKBFRN CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2ccc(OC)c(OC)c2)ccc1C ZINC000653733726 562909533 /nfs/dbraw/zinc/90/95/33/562909533.db2.gz VGYWCTKQNHPWDM-UHFFFAOYSA-N 0 0 571.594 5.309 1 5 KKBFRN CC1(C)CC[C@]2(C(=O)OCc3cn(Cc4ccccc4[N+](=O)[O-])nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000653733675 562909562 /nfs/dbraw/zinc/90/95/62/562909562.db2.gz DVYMCZSNWSDSJT-SEEPIBIVSA-N 0 0 688.910 7.413 1 5 KKBFRN CN(CCN(C)C(=O)c1ccccc1F)C(=O)c1cn(-c2cccc(C(F)(F)F)c2)c2ccc([N+](=O)[O-])cc12 ZINC000653787723 562912483 /nfs/dbraw/zinc/91/24/83/562912483.db2.gz JQMIUXQERSHFJW-UHFFFAOYSA-N 0 0 542.489 5.541 1 5 KKBFRN Cc1c(OCC(=O)N[C@@H]2CCCC[C@@H]2C)ccc2c(=O)c3ccc(OCC(=O)N[C@@H]4CCCC[C@H]4C)cc3oc12 ZINC000653837772 562914755 /nfs/dbraw/zinc/91/47/55/562914755.db2.gz AFAUQZHYDHLWHR-KYVQNOJUSA-N 0 0 548.680 5.402 1 5 KKBFRN Cc1c(OCC(=O)N2[C@H](C)CCC[C@@H]2C)ccc2c(=O)c3ccc(OCC(=O)N4[C@@H](C)CCC[C@@H]4C)cc3oc12 ZINC000653840632 562914860 /nfs/dbraw/zinc/91/48/60/562914860.db2.gz OIFGQRIJDDVOFC-MYGLTJDJSA-N 0 0 548.680 5.591 1 5 KKBFRN Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2CCc1cc(N)nc2c3ccccc3ccc12 ZINC000085594005 565150977 /nfs/dbraw/zinc/15/09/77/565150977.db2.gz MFSYZAHBKDPSEE-OCAWXEAYSA-N 0 0 620.702 6.601 1 5 biogenic,in-vitro KKBFRN CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000040165293 571759881 /nfs/dbraw/zinc/75/98/81/571759881.db2.gz ZOJBSSVHFSBHMP-JJJSWPRASA-O 0 0 572.744 6.656 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)CCC1=C(C)C[C@H](O)CC1(C)C ZINC000086007179 571793475 /nfs/dbraw/zinc/79/34/75/571793475.db2.gz ZAYHYNGKERKFHJ-PIAODSGUSA-N 0 0 570.902 10.771 1 5 endogenous,in-man KKBFRN CC(/C=C/C1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C(C)=C\C=C/C=C(C)\C=C\C=C(C)\C=C\[C@H]1C(C)=CC=CC1(C)C ZINC000040164409 574410979 /nfs/dbraw/zinc/41/09/79/574410979.db2.gz HBHHQQIZEXNSHZ-DDPYIMBKSA-N 0 0 550.871 11.209 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/[C@@H]1C(C)=C[C@H](O)CC1(C)C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000040164436 574411012 /nfs/dbraw/zinc/41/10/12/574411012.db2.gz KBPHJBAIARWVSC-IBIXTYKJSA-N 0 0 568.886 10.403 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@@H]1C=C2[C@](C)(CCCC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(\C)[C@H]1C=C2[C@@](C)(CCCC2(C)C)O1 ZINC000085744663 574411325 /nfs/dbraw/zinc/41/13/25/574411325.db2.gz JLFOTJPFBATTLK-DDWYMPGPSA-N 0 0 568.886 11.028 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C=C(/C)CC[C@@H]1OC1(C)C ZINC000085882574 574411485 /nfs/dbraw/zinc/41/14/85/574411485.db2.gz CGHSLDCVYVQRJG-XNEIKQGCSA-N 0 0 552.887 11.839 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)[C@H](O)[C@H](O)CC1(C)C ZINC000085882829 574411491 /nfs/dbraw/zinc/41/14/91/574411491.db2.gz RNQDFWZVKBSPOZ-UHEZBZMCSA-N 0 0 584.885 9.518 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)[C@H](O)CCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)[C@H](O)CCC1(C)C ZINC000095619568 574411764 /nfs/dbraw/zinc/41/17/64/574411764.db2.gz GYZWNQLEQAGWGD-XYHHPYHPSA-N 0 0 568.886 10.547 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@H]1C=C2[C@@](C)(CCCC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(\C)[C@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1 ZINC000100772308 574411900 /nfs/dbraw/zinc/41/19/00/574411900.db2.gz KCYOZNARADAZIZ-VTZWZMMHSA-N 0 0 584.885 9.999 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)[C@@H](O)[C@@H](O)CC1(C)C ZINC000100773826 574411930 /nfs/dbraw/zinc/41/19/30/574411930.db2.gz RNQDFWZVKBSPOZ-YLMKNLATSA-N 0 0 584.885 9.518 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(C)/C=C/[C@H]1C(C)=C[C@@H](O)CC1(C)C ZINC000100781312 574412254 /nfs/dbraw/zinc/41/22/54/574412254.db2.gz JRHJXXLCNATYLS-CKGLUFSGSA-N 0 0 584.885 9.615 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@@H]1C=C2[C@@](C)(CCCC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(\C)[C@H]1C=C2[C@](C)(CCCC2(C)C)O1 ZINC000100781367 574412312 /nfs/dbraw/zinc/41/23/12/574412312.db2.gz JLFOTJPFBATTLK-GKPJXGDASA-N 0 0 568.886 11.028 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)OC[C@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000169364752 717156517 /nfs/dbraw/zinc/15/65/17/717156517.db2.gz KLYNYRJKJWVCIW-LCPSOZJMSA-O 0 0 672.864 8.267 1 5 KKBFRN COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN=C5C2)OCO4)CC[N+]1(C)[O-] ZINC000096902653 717141626 /nfs/dbraw/zinc/14/16/26/717141626.db2.gz LWAYRUKJQGEVTF-XRTOLJPQSA-N 0 0 606.675 6.703 1 5 KKBFRN CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H]2CCC[N+]2(C)[O-])s1 ZINC000168351712 717154973 /nfs/dbraw/zinc/15/49/73/717154973.db2.gz IJFBNGVHZYYNAH-UBSSXDTCSA-N 0 0 541.636 5.272 1 5 KKBFRN [O-][N+]12CCCCC=C[C@H]1C[C@]13C[N+]4([O-])CC[C@H]1C(c1nccc5c6ccccc6[nH]c51)=C[C@@](O)(CC/C=C\CCCC4)[C@@H]32 ZINC000169358647 717156169 /nfs/dbraw/zinc/15/61/69/717156169.db2.gz WICBUBMWBCQGEG-GOFGCUKZSA-N 0 0 580.773 6.881 1 5 KKBFRN C[N+](C)(C)CCO[P@@](=O)([O-])OC[C@@H](CO)OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@@H]1[C@@H]3CC[C@@H]3[C@@H]21 ZINC000231942960 717161615 /nfs/dbraw/zinc/16/16/15/717161615.db2.gz ZUCLYSUAXIPVLL-CFYNXJRYSA-O 0 0 530.707 5.253 1 5 KKBFRN COc1ccc2cc1Oc1cccc(c1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N@H+](C)CC3 ZINC000238771173 717163144 /nfs/dbraw/zinc/16/31/44/717163144.db2.gz JHTVLFHDHNFVOZ-HMRFYLJESA-N 0 0 638.761 7.175 1 5 KKBFRN CC(=C\C=C\C=C(C)\C=C/C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)/C=C\C=C(C)\C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000085542412 291916285 /nfs/dbraw/zinc/91/62/85/291916285.db2.gz JKQXZKUSFCKOGQ-GUFOAGDGSA-N 0 0 568.886 10.547 1 5 biogenic,in-vitro KKBFRN O=C(Nc1ccc(-c2nnc(-c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)o2)cc1)c1ccccc1[N+](=O)[O-] ZINC000003014135 561681282 /nfs/dbraw/zinc/68/12/82/561681282.db2.gz FQHUGWGJOSKZOY-UHFFFAOYSA-N 0 0 550.487 5.725 1 5 KKBFRN O=[N+]([O-])c1cc2ccc1OCc1cccc(n1)COc1ccc(cc1[N+](=O)[O-])/C=N\CCCCCCCC/N=C\2 ZINC000005582539 561697184 /nfs/dbraw/zinc/69/71/84/561697184.db2.gz IWIFMCOZNOOFIW-RLVGRCEOSA-N 0 0 545.596 6.248 1 5 KKBFRN CO[C@H](COCCCCCCCCCCC(=O)c1ccccc1)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000013602606 561721624 /nfs/dbraw/zinc/72/16/24/561721624.db2.gz JBIKARTVZIORPO-RUZDIDTESA-O 0 0 516.636 5.252 1 5 KKBFRN CO[C@@H](COCCCCCCCCCCC(=O)c1ccccc1)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000013602603 561721670 /nfs/dbraw/zinc/72/16/70/561721670.db2.gz JBIKARTVZIORPO-VWLOTQADSA-O 0 0 516.636 5.252 1 5 KKBFRN COc1ccc(-c2c3c(c(=O)oc4cc(O)c(OC)cc34)n3ccc4cc(OC)c(OC)cc4c23)cc1O ZINC000013838854 561734482 /nfs/dbraw/zinc/73/44/82/561734482.db2.gz POVQJSNRXMLVQR-UHFFFAOYSA-N 0 0 513.502 5.465 1 5 KKBFRN COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N(Cc1ccc(OCc2ccccc2)cc1)Cc1cccc([N+](=O)[O-])c1 ZINC000026144298 561767040 /nfs/dbraw/zinc/76/70/40/561767040.db2.gz FEEHJOCRGIBGCJ-PMERELPUSA-N 0 0 591.705 6.413 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)c1ccccc1)C(C)(C)O2 ZINC000026473646 561790842 /nfs/dbraw/zinc/79/08/42/561790842.db2.gz LJVDDWUFCWWFKF-FIRIVFDPSA-N 0 0 551.595 5.854 1 5 KKBFRN C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccc(O)cc2)CCCCC1 ZINC000026576043 561799847 /nfs/dbraw/zinc/79/98/47/561799847.db2.gz DMQGYVMAKLBBJM-HKBQPEDESA-N 0 0 569.662 5.923 1 5 KKBFRN CCCc1cc2nc1ccc1[nH]c(cc1CCOC)c1cc(CCOC)c(ccc3[nH]c2cc3CCC)n1 ZINC000026673977 561813321 /nfs/dbraw/zinc/81/33/21/561813321.db2.gz YDSNOMRXVBVRSW-UHFFFAOYSA-N 0 0 510.682 7.153 1 5 KKBFRN CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@]1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3cccc([N+](=O)[O-])c3c2C1 ZINC000026819481 561820900 /nfs/dbraw/zinc/82/09/00/561820900.db2.gz NQVLFDYQESLZSG-LHEWISCISA-N 0 0 650.824 7.785 1 5 KKBFRN CCCC(=O)O[C@@H]1c2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c32)OC(C)(C)[C@@H]1OC(=O)CCC ZINC000026839569 561825487 /nfs/dbraw/zinc/82/54/87/561825487.db2.gz KIAIXTCRACIYJJ-FIRIVFDPSA-N 0 0 545.632 6.121 1 5 KKBFRN CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000026986251 561832001 /nfs/dbraw/zinc/83/20/01/561832001.db2.gz NCHZWYVOXHDWLS-KEPSJGTLSA-N 0 0 654.855 5.337 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(C(=O)c2ccccc2)c1 ZINC000027186043 561842534 /nfs/dbraw/zinc/84/25/34/561842534.db2.gz XCTMGVFEZZNZLB-KNTRCKAVSA-N 0 0 616.586 6.827 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccc(Br)cc2)c(C(=O)c2ccccc2)c1 ZINC000027188785 561843025 /nfs/dbraw/zinc/84/30/25/561843025.db2.gz UMSPOZHZJOSWJD-KNTRCKAVSA-N 0 0 650.485 7.681 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccc(Cl)cc2)c(C(=O)c2ccccc2)c1 ZINC000027191490 561843521 /nfs/dbraw/zinc/84/35/21/561843521.db2.gz QTRVQBLCTQOIMA-KNTRCKAVSA-N 0 0 606.034 7.572 1 5 KKBFRN CO[C@H]1[C@@H](N(C)c2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000027326432 561853760 /nfs/dbraw/zinc/85/37/60/561853760.db2.gz HLXIFVDYTGEUJV-NWEINLGDSA-N 0 0 542.639 6.271 1 5 KKBFRN CSc1ccc(C2C(C(=O)Nc3cccc([N+](=O)[O-])c3)=C(C)NC(C)=C2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000027549816 561867722 /nfs/dbraw/zinc/86/77/22/561867722.db2.gz DXCAFPGUARPJEK-UHFFFAOYSA-N 0 0 559.604 5.737 1 5 KKBFRN CCCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12 ZINC000028117912 561904103 /nfs/dbraw/zinc/90/41/03/561904103.db2.gz PNYNMZGBFYRYDR-UHFFFAOYSA-N 0 0 531.827 6.851 1 5 KKBFRN CC(=O)Oc1ccc(-c2c3c(c(=O)oc4cc(OC(C)=O)c(OC(C)=O)cc34)n3ccc4cc(OC(C)=O)c(OC(C)=O)cc4c23)cc1OC(C)=O ZINC000028521447 561929255 /nfs/dbraw/zinc/92/92/55/561929255.db2.gz ZXQDCAVANVCYIN-UHFFFAOYSA-N 0 0 709.616 5.571 1 5 KKBFRN CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCc3ccncc3)c21 ZINC000028523172 561929967 /nfs/dbraw/zinc/92/99/67/561929967.db2.gz VLXPCBOPPGTXDH-UHFFFAOYSA-N 0 0 605.721 5.900 1 5 KKBFRN c1ccc(COCCCNc2nnc(NCCCOCc3ccccn3)c3cc4ccccc4cc32)nc1 ZINC000028647506 561945414 /nfs/dbraw/zinc/94/54/14/561945414.db2.gz ZDUJJTZKKAUHIW-UHFFFAOYSA-N 0 0 508.626 5.611 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCOCC2)c(C(=O)c2ccccc2)c1 ZINC000028638166 561941936 /nfs/dbraw/zinc/94/19/36/561941936.db2.gz OOPNVJCAPURWSY-ZFGHASCUSA-N 0 0 656.695 6.750 1 5 KKBFRN CCCN1CCN([C@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 ZINC000028638430 561942152 /nfs/dbraw/zinc/94/21/52/561942152.db2.gz NMOVOVWKUWAIJQ-RBILKICNSA-N 0 0 697.792 7.445 1 5 KKBFRN Cc1nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c(=O)n1-c1ccc(Br)cc1 ZINC000028646069 561944741 /nfs/dbraw/zinc/94/47/41/561944741.db2.gz PTURDLVJLLYXTE-UHFFFAOYSA-N 0 0 521.212 6.434 1 5 KKBFRN Cc1nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c(=O)n1-c1ccccc1Br ZINC000028646063 561944780 /nfs/dbraw/zinc/94/47/80/561944780.db2.gz CXTJBTRWSYLSSD-UHFFFAOYSA-N 0 0 521.212 6.434 1 5 KKBFRN C[C@H](c1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1)N(Cc1cccnc1)C(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000028707836 561950334 /nfs/dbraw/zinc/95/03/34/561950334.db2.gz IEURZEWGBXTYSK-HXUWFJFHSA-N 0 0 587.558 6.040 1 5 KKBFRN CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1ccccc1O[C@]2(OCC)c1ccc(Cl)cc1 ZINC000028654214 561946264 /nfs/dbraw/zinc/94/62/64/561946264.db2.gz ZPMOAAXFBGMSIP-RPBOFIJWSA-N 0 0 546.432 6.789 1 5 KKBFRN CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1ccccc1O[C@]2(OCC)c1ccc(OC)cc1 ZINC000028654228 561946282 /nfs/dbraw/zinc/94/62/82/561946282.db2.gz ZJFXFHQQKHRIAW-FTJBHMTQSA-N 0 0 542.013 6.144 1 5 KKBFRN CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@@]2(OCC)c1ccccc1Cl ZINC000028654247 561946286 /nfs/dbraw/zinc/94/62/86/561946286.db2.gz AGRBOTVGSWTHSF-SVBPBHIXSA-N 0 0 640.929 7.459 1 5 KKBFRN CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@]2(OCC)c1ccc(Cl)cc1 ZINC000028654290 561946299 /nfs/dbraw/zinc/94/62/99/561946299.db2.gz ODRIMDQFQNHJQO-CLJLJLNGSA-N 0 0 560.459 7.097 1 5 KKBFRN COc1cc(OC)c2c(c1Cl)O[C@@](OC)(c1ccc(Cl)cc1)[C@@]1(OC)SN(c3ccc([N+](=O)[O-])cc3Cl)N=C21 ZINC000028654340 561946313 /nfs/dbraw/zinc/94/63/13/561946313.db2.gz FWALVTMOZWLTMR-DQEYMECFSA-N 0 0 612.875 6.679 1 5 KKBFRN CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@@]2(OCC)c1cc2c(cc1Cl)OCO2 ZINC000028654296 561946341 /nfs/dbraw/zinc/94/63/41/561946341.db2.gz VDQGBPUAHSEYJS-RRPNLBNLSA-N 0 0 604.468 6.826 1 5 KKBFRN O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2CCc1ccccc1 ZINC000028766840 561959821 /nfs/dbraw/zinc/95/98/21/561959821.db2.gz VIMSJHBPSQABPQ-UHFFFAOYSA-N 0 0 542.590 5.378 1 5 KKBFRN Cc1ncsc1/C=C/c1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2C[C@H](CO)C5)CNC3=O ZINC000028819583 561965611 /nfs/dbraw/zinc/96/56/11/561965611.db2.gz QZXHSAFIECJCJR-PDFOZTTASA-N 0 0 504.615 5.703 1 5 KKBFRN CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2cccc([N+](=O)[O-])c2)S3)s1 ZINC000028823794 561968438 /nfs/dbraw/zinc/96/84/38/561968438.db2.gz DKARSVCQWLXQEX-MYKKPKGFSA-N 0 0 651.532 8.385 1 5 KKBFRN CO[C@@H](COCCCCCCC/C=C/C=C/C=C/C=C/c1ccccc1)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000028868789 561973790 /nfs/dbraw/zinc/97/37/90/561973790.db2.gz OJVOPJDXTGHVDQ-SIBHJKBYSA-O 0 0 550.697 6.580 1 5 KKBFRN CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCCc2c(N)[nH]c(N)nc2=O)c2ccc([N+](=O)[O-])c(F)c2F)cc1)C(=O)OC(C)(C)C ZINC000029246773 562010737 /nfs/dbraw/zinc/01/07/37/562010737.db2.gz ZPNUDZSOWXKKAU-QFIPXVFZSA-N 0 0 687.745 5.004 1 5 KKBFRN CCC(=O)Oc1cc2c(c(OC(=O)CC)c1OC(=O)CC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000029569923 562035430 /nfs/dbraw/zinc/03/54/30/562035430.db2.gz UODKABVMCGHFAI-QHCPKHFHSA-N 0 0 648.690 5.707 1 5 KKBFRN CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)CCc1cc(OC(=O)C(C)C)c(OC(=O)C(C)C)c(OC(=O)C(C)C)c1-2 ZINC000029569920 562035455 /nfs/dbraw/zinc/03/54/55/562035455.db2.gz YUEAHHBCAKXOFV-SANMLTNESA-N 0 0 690.771 6.445 1 5 KKBFRN CCCCCN(C(=O)c1cccc([N+](=O)[O-])c1)[C@H](CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC ZINC000035094406 562044735 /nfs/dbraw/zinc/04/47/35/562044735.db2.gz SJFQLRPWIVRJQA-RUZDIDTESA-N 0 0 528.609 6.086 1 5 KKBFRN COc1cccc(-c2c3ccc(cc4ccc([nH]4)c(-c4cccc(OC)c4)c4ccc(cc5ccc2n5)[nH]4)n3)c1 ZINC000035986067 562046001 /nfs/dbraw/zinc/04/60/01/562046001.db2.gz CJHZLOAXCHMJNU-UHFFFAOYSA-N 0 0 522.608 8.221 1 5 KKBFRN CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000040421124 562075741 /nfs/dbraw/zinc/07/57/41/562075741.db2.gz HVWKURWWDWCSTQ-GRKNLSHJSA-N 0 0 505.574 6.057 1 5 KKBFRN CC(C)c1cc(C(C)C)c(C(=O)OC[C@]2(CO)C/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)c(C(C)C)c1 ZINC000040423074 562076145 /nfs/dbraw/zinc/07/61/45/562076145.db2.gz NERKEKFDKIIBQK-NLUAFGIYSA-N 0 0 509.599 5.883 1 5 KKBFRN CC(C)c1cc(C(C)C)c(C(=O)OC[C@@]2(CO)C/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)c(C(C)C)c1 ZINC000040423075 562076155 /nfs/dbraw/zinc/07/61/55/562076155.db2.gz NERKEKFDKIIBQK-WYYPYKJJSA-N 0 0 509.599 5.883 1 5 KKBFRN CC(/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C\[C@@H]1[C@H](C)CC=CC1(C)C ZINC000095913830 560056279 /nfs/dbraw/zinc/05/62/79/560056279.db2.gz LNGCBXNZYMPNCA-QTQXLUJTSA-N 0 0 536.888 12.318 1 5 biogenic,in-vitro KKBFRN CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C\C1=C(C)CCCC1(C)C ZINC000085541128 560071512 /nfs/dbraw/zinc/07/15/12/560071512.db2.gz AIBOHNYYKWYQMM-XQLPMABESA-N 0 0 534.872 12.548 1 5 biogenic,in-vitro KKBFRN COc1ccc(-c2c3ccc(cc4ccc(n4)c(-c4cc(OC)c(OC)c(OC)c4)c4ccc(cc5ccc2[nH]5)n4)[nH]3)cc1 ZINC000044052609 562651833 /nfs/dbraw/zinc/65/18/33/562651833.db2.gz CZNHMFIHXQYROI-UHFFFAOYSA-N 0 0 582.660 8.238 1 5 KKBFRN C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000044431112 562657748 /nfs/dbraw/zinc/65/77/48/562657748.db2.gz DTALMBPGORSXSB-UHFFFAOYSA-P 0 0 590.720 6.127 1 5 KKBFRN CC(C)(C)OC(=O)NCc1ccc(Nc2nnc(-c3ccc(OCC(=O)NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c([N+](=O)[O-])c3)o2)cc1 ZINC000049710162 562671563 /nfs/dbraw/zinc/67/15/63/562671563.db2.gz SQQXERXHFAKOCV-UHFFFAOYSA-N 0 0 710.588 7.146 1 5 KKBFRN CCn1c(SCCCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1 ZINC000049766473 562677022 /nfs/dbraw/zinc/67/70/22/562677022.db2.gz KVHCOOVHLVFBPY-UHFFFAOYSA-N 0 0 545.621 6.356 1 5 KKBFRN COc1ccc(-c2csc3ncn4c(=O)c5cc(Br)cc(Br)c5nc4c23)cc1 ZINC000049767134 562677344 /nfs/dbraw/zinc/67/73/44/562677344.db2.gz WHENRBYPOYBIGK-UHFFFAOYSA-N 0 0 517.202 5.658 1 5 KKBFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC(c2ccccc2)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000049783623 562683165 /nfs/dbraw/zinc/68/31/65/562683165.db2.gz MIJWCYKANKKZTR-LJAQVGFWSA-N 0 0 526.589 5.768 1 5 KKBFRN 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)/C=C/c1ccc(C(F)(F)F)cc1 ZINC000049792459 562684400 /nfs/dbraw/zinc/68/44/00/562684400.db2.gz XYHYWMDSXZCEJI-OHTHYCLXSA-N 0 0 648.723 5.045 1 5 KKBFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2c(Cl)cc(Cl)cc2Cl)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000049793419 562684809 /nfs/dbraw/zinc/68/48/09/562684809.db2.gz KZTUCFYJHTUTCB-NRFANRHFSA-N 0 0 525.772 5.706 1 5 KKBFRN O=[N+]([O-])c1ccc(NC(=S)N2N=C(c3ccccc3)C[C@@H]2c2ccc([C@H]3CC(c4ccccc4)=NN3C(=S)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000049841173 562688071 /nfs/dbraw/zinc/68/80/71/562688071.db2.gz UDWNQHVHTRBVSJ-LQFQNGICSA-N 0 0 726.844 8.599 1 5 KKBFRN CC(=O)Nc1cccc2c(Oc3cc(NC(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)ccc3C)ccnc12 ZINC000049881785 562691133 /nfs/dbraw/zinc/69/11/33/562691133.db2.gz XGHQPKNZBWCFEN-UHFFFAOYSA-N 0 0 524.455 6.473 1 5 KKBFRN CO[C@@H](COCCCCCCCCCCCCCCCc1ccc(I)cc1)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000049937581 562694925 /nfs/dbraw/zinc/69/49/25/562694925.db2.gz ANWDRPJVOGBJMR-PMERELPUSA-O 0 0 684.657 7.776 1 5 KKBFRN CO[C@H](COCCCCCCCCCCCCCCCCCCc1ccc(I)cc1)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000049937618 562694964 /nfs/dbraw/zinc/69/49/64/562694964.db2.gz ZJQFTNOCMVNWML-MGBGTMOVSA-O 0 0 726.738 8.947 1 5 KKBFRN CCc1ccccc1[C@@H]1CCN(Cc2cccnc2)[C@H](c2ccc(O)c(NCc3cccnc3)c2)[C@H]1[N+](=O)[O-] ZINC000053188808 562696429 /nfs/dbraw/zinc/69/64/29/562696429.db2.gz RTOBCAPDDUIDHG-XTHXZNCLSA-N 0 0 523.637 5.733 1 5 KKBFRN CC[NH+](CC)CCOc1cc2oc3cc(O)c(CC=C(C)C)c(=O)c-3c([O-])c2c(CC=C(C)C)c1OC ZINC000053314182 562697680 /nfs/dbraw/zinc/69/76/80/562697680.db2.gz CDVYPLVWRPRTCO-UHFFFAOYSA-N 0 0 509.643 6.104 1 5 KKBFRN O=[N+]([O-])c1cn(C[C@@H](OCc2cc(F)cc(F)c2)c2ccc(Cl)cc2Cl)c(Br)n1 ZINC000066078750 562710505 /nfs/dbraw/zinc/71/05/05/562710505.db2.gz KOVGIPBOZDHAER-MRXNPFEDSA-N 0 0 507.118 6.097 1 5 KKBFRN CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC(=O)c3cc(Cl)cc([N+](=O)[O-])c3)n2C1 ZINC000066114611 562712377 /nfs/dbraw/zinc/71/23/77/562712377.db2.gz PKIJHDYUEUKQPG-UHFFFAOYSA-N 0 0 563.437 7.659 1 5 KKBFRN O=C1c2ccccc2[C@@](OCc2ccc(CO)cc2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000066128788 562712795 /nfs/dbraw/zinc/71/27/95/562712795.db2.gz GLUMFQWGVLXSJP-LJAQVGFWSA-N 0 0 514.965 5.814 1 5 KKBFRN O=[N+]([O-])c1ccc(-c2nnc(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)o2)cc1 ZINC000066260162 562715443 /nfs/dbraw/zinc/71/54/43/562715443.db2.gz AIVUBELFLRSMDT-UHFFFAOYSA-N 0 0 554.364 6.528 1 5 KKBFRN CCOP(=O)(OCC)[C@H](Nc1ccc(I)cc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000071317041 562718073 /nfs/dbraw/zinc/71/80/73/562718073.db2.gz OQOFPNGKCXQZFG-KRWDZBQOSA-N 0 0 535.231 5.484 1 5 KKBFRN Cc1c2c3ccccc3n(CC(=O)NCCCCCCNC(=O)C[C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)c2c(C)c2ccncc12 ZINC000072113991 562722528 /nfs/dbraw/zinc/72/25/28/562722528.db2.gz JEWBWPLWZHOSLE-RGYKMNPYSA-N 0 0 714.951 8.135 1 5 KKBFRN O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)CC1 ZINC000072120347 562723983 /nfs/dbraw/zinc/72/39/83/562723983.db2.gz NANDRWLLBIOTCR-UHFFFAOYSA-N 0 0 621.619 7.735 1 5 KKBFRN CCCCCCN(C(=O)CCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@@H](C)C(=O)NCCCC ZINC000072128025 562726080 /nfs/dbraw/zinc/72/60/80/562726080.db2.gz ULLWZCPMDSOVEQ-VCTRWQRLSA-N 0 0 663.816 6.172 3 5 KKBFRN CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)cc1 ZINC000072128785 562726306 /nfs/dbraw/zinc/72/63/06/562726306.db2.gz UOBHIIDULFDXMY-GDLZYMKVSA-N 0 0 683.787 5.130 3 5 KKBFRN C[C@H]1C=C(CCCCCCCCCCCC[C@@H](O)[C@H]2CC[C@H]([C@H](O)CCCCCCCCCNc3ccc([N+](=O)[O-])c4nonc43)O2)C(=O)O1 ZINC000072149364 562730041 /nfs/dbraw/zinc/73/00/41/562730041.db2.gz QMSIDSPLDNBZPU-RXFHZEGLSA-N 0 0 700.918 8.486 1 5 KKBFRN O=C(Nc1ccc(Oc2ccnc3c2cccc3[N+](=O)[O-])cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000072172099 562730628 /nfs/dbraw/zinc/73/06/28/562730628.db2.gz YXYRQHKVQULTCE-UHFFFAOYSA-N 0 0 521.373 7.225 1 5 KKBFRN CCC[C@](C)(c1ccc(OC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(OC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000072180059 562732484 /nfs/dbraw/zinc/73/24/84/562732484.db2.gz AIGNPFSJUNPNBC-JGCGQSQUSA-N 0 0 583.597 7.368 1 5 KKBFRN O=[N+]([O-])c1ccc([C@@H]2O[C@@H](c3cc(C(F)(F)F)nc4c3cccc4C(F)(F)F)[C@H]3CCCCN32)o1 ZINC000073199126 562735936 /nfs/dbraw/zinc/73/59/36/562735936.db2.gz XVXAQUHSFGFJJY-UAOJZALGSA-N 0 0 501.383 6.398 1 5 KKBFRN COc1ccc2cc(CCC(=O)C[C@H](Nc3ccc(S(N)(=O)=O)cc3)c3cccc([N+](=O)[O-])c3)ccc2c1 ZINC000073310549 562737802 /nfs/dbraw/zinc/73/78/02/562737802.db2.gz FGHXYBDKNGHQRJ-NDEPHWFRSA-N 0 0 533.606 5.149 1 5 KKBFRN COc1ccc2cc(CCC(=O)C[C@@H](Nc3ccc(S(N)(=O)=O)cc3)c3cccc([N+](=O)[O-])c3)ccc2c1 ZINC000073310550 562737803 /nfs/dbraw/zinc/73/78/03/562737803.db2.gz FGHXYBDKNGHQRJ-MUUNZHRXSA-N 0 0 533.606 5.149 1 5 KKBFRN CCOc1cc([C@H]2CC(c3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2C(=O)c2ccccc2)ccc1O ZINC000073417278 562738754 /nfs/dbraw/zinc/73/87/54/562738754.db2.gz CBUVBCRJHVTISE-HHHXNRCGSA-N 0 0 600.653 5.800 1 5 KKBFRN COc1ccc([C@H]2CC(c3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000082174846 562741560 /nfs/dbraw/zinc/74/15/60/562741560.db2.gz HEUQOYKOPJDDCA-MUUNZHRXSA-N 0 0 665.706 5.469 1 5 KKBFRN CCCCCCC(=O)CCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000084462482 562743205 /nfs/dbraw/zinc/74/32/05/562743205.db2.gz ODDYZPRJYMMLDY-SANMLTNESA-O 0 0 524.700 5.908 1 5 KKBFRN O=C(NCc1cc([N+](=O)[O-])ccc1N1CCc2ccccc2C1)NCc1cc([N+](=O)[O-])ccc1N1CCc2ccccc2C1 ZINC000084614918 562744413 /nfs/dbraw/zinc/74/44/13/562744413.db2.gz HSQXPBNDDVCXKM-UHFFFAOYSA-N 0 0 592.656 5.628 1 5 KKBFRN O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)C[C@H]2CCN(S(=O)(=O)Cc3ccccc3)C2)s1 ZINC000084706307 562749946 /nfs/dbraw/zinc/74/99/46/562749946.db2.gz LLZSMVQVUUBYPA-OAQYLSRUSA-N 0 0 520.076 5.164 1 5 KKBFRN COc1cc(COC(=O)c2ccc([N+](=O)[O-])cc2)c(-c2c3c(c(OC)cc2COC(=O)c2ccc([N+](=O)[O-])cc2)OCO3)c2c1OCO2 ZINC000084731721 562751736 /nfs/dbraw/zinc/75/17/36/562751736.db2.gz DETYRLGNCCCFFS-UHFFFAOYSA-N 0 0 660.544 5.359 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(Cc3ccccc3)CC2)c(C(=O)c2ccccc2)c1 ZINC000095542156 562756540 /nfs/dbraw/zinc/75/65/40/562756540.db2.gz MLAAUWCHQDQDLV-QIDPBMOUSA-N 0 0 745.836 8.235 1 5 KKBFRN CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@H](C(=O)N[C@H](C(C)C)P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000095547789 562758878 /nfs/dbraw/zinc/75/88/78/562758878.db2.gz WPESYPSPDRZRSE-BVPJJHLOSA-N 0 0 818.669 8.983 1 5 KKBFRN 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)/C=C/c6ccccc6[N+](=O)[O-])CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 ZINC000095564328 562764256 /nfs/dbraw/zinc/76/42/56/562764256.db2.gz XVTNATSYPGQDGL-BRIUOMKDSA-N 0 0 750.930 5.284 1 5 KKBFRN CC[C@H]1C2=Cc3[nH]c4c(c3C)C(=O)C=C4C3=NC(=Cc4[nH]c(c([C@@H](C)OCc5cccc(I)c5)c4C)C=C([NH2+]2)[C@@H]1C)C(C)=C3CCC(=O)[O-] ZINC000095574285 562769945 /nfs/dbraw/zinc/76/99/45/562769945.db2.gz YJLIRCWSGRVRKL-GVCORALISA-N 0 0 768.696 9.453 1 5 KKBFRN COc1cc2c3cc(OC)c(OC)cc3c3c(c2cc1OC)CCN(CCCNC(=O)OC(C)(C)C)C3 ZINC000095575174 562770266 /nfs/dbraw/zinc/77/02/66/562770266.db2.gz UEVAJTHHLOQZTE-UHFFFAOYSA-N 0 0 510.631 5.300 1 5 KKBFRN CCc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)[C@]1(C)C5=CC=C(C(=O)OC)[C@@H]1C(=O)OC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000095615189 562787161 /nfs/dbraw/zinc/78/71/61/562787161.db2.gz TYACUJIUKCIULA-JODFMMGKSA-N 0 0 780.875 6.080 1 5 KKBFRN Ic1ccc2[nH]cc(C(c3c[nH]c4ccc(I)cc43)c3c4ccccc4cc4ccccc43)c2c1 ZINC000096910259 562799895 /nfs/dbraw/zinc/79/98/95/562799895.db2.gz CEVGLZZFTFRZBA-UHFFFAOYSA-N 0 0 674.323 9.345 1 5 KKBFRN COc1cc(-c2nc3sc4c(c3c(=O)n2-c2ccc3c(C)c5ccc(N)cc5nc3c2)CCCC4)cc(OC)c1OC ZINC000096928933 562802985 /nfs/dbraw/zinc/80/29/85/562802985.db2.gz DBQXCGDMMCAKKO-UHFFFAOYSA-N 0 0 578.694 6.611 1 5 KKBFRN CCc1cc(C(c2c[nH]c3ccc([N+](=O)[O-])cc32)c2c[nH]c3ccc([N+](=O)[O-])cc32)cc2cc(C(=O)c3ccc(OC)cc3)oc21 ZINC000096932440 562803384 /nfs/dbraw/zinc/80/33/84/562803384.db2.gz SPZXCPBUXRDUNM-UHFFFAOYSA-N 0 0 614.614 8.194 1 5 KKBFRN CC1=C(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@H](c2ccccc2)N2c3ccccc3SC2=N1 ZINC000096932866 562803533 /nfs/dbraw/zinc/80/35/33/562803533.db2.gz FDEJWBSIEOBNHA-SANMLTNESA-N 0 0 511.607 5.241 1 5 KKBFRN COc1ccc(Cl)cc1C(=O)Nc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])C2)cc1 ZINC000096934190 562803753 /nfs/dbraw/zinc/80/37/53/562803753.db2.gz WCVXOFIOFSWNJN-HHHXNRCGSA-N 0 0 526.980 6.865 1 5 KKBFRN CCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1sc(N(CC)c2ccccc2)nc1-c1ccccc1 ZINC000096937376 562804211 /nfs/dbraw/zinc/80/42/11/562804211.db2.gz LXZCDSQROUQZKE-UHFFFAOYSA-N 0 0 584.614 6.814 1 5 KKBFRN COc1cc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(C)=O)ccc1OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 ZINC000098082585 562805307 /nfs/dbraw/zinc/80/53/07/562805307.db2.gz OYVMVWTTYWDUAM-SANMLTNESA-N 0 0 605.449 5.282 1 5 KKBFRN Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccc(C(=O)N2N=C(c3ccccc3)C[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000098083637 562805475 /nfs/dbraw/zinc/80/54/75/562805475.db2.gz FRBDYKYVQDYCFV-MUUNZHRXSA-N 0 0 687.348 7.119 1 5 KKBFRN CC(/C=C/C1=C(C)[C@@H](O)C(=O)CC1(C)C)=C\C=C\C(C)=C/C=C/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)[C@H](O)C(=O)CC1(C)C ZINC000100322201 562806876 /nfs/dbraw/zinc/80/68/76/562806876.db2.gz RQWOHGAQECLWCJ-HCYHZQCOSA-N 0 0 596.852 8.905 1 5 aggregator KKBFRN CO[C@H]1[C@@H](N(C)C(=O)C2CCCCC2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000101250013 562810055 /nfs/dbraw/zinc/81/00/55/562810055.db2.gz BAQFZMFDZMQJAM-PZFYLCKJSA-N 0 0 576.697 6.173 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2cccc([N+](=O)[O-])c2)N=C(SCc2ccccc2)N1 ZINC000102266549 562813085 /nfs/dbraw/zinc/81/30/85/562813085.db2.gz UARBBFNMGDGBNN-QHCPKHFHSA-N 0 0 503.540 5.349 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(Br)cc2)N=C(SCc2ccccc2)N1 ZINC000102271403 562813098 /nfs/dbraw/zinc/81/30/98/562813098.db2.gz HCLJQFJPRXXBAD-QHCPKHFHSA-N 0 0 537.439 6.204 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(Br)cc2)N=C(SCc2ccc(F)cc2)N1 ZINC000102274042 562813104 /nfs/dbraw/zinc/81/31/04/562813104.db2.gz BLENPBNAYKCQSA-HSZRJFAPSA-N 0 0 555.429 6.343 1 5 KKBFRN O=C(NN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S[C@@H]1c1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1 ZINC000103172754 562814915 /nfs/dbraw/zinc/81/49/15/562814915.db2.gz MZMVGRLEVUJXOU-GBIJUZDQSA-N 0 0 542.016 6.875 1 5 KKBFRN O=C(/C=C/c1ccccc1Cl)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1cc2ccccc2nc1Cl ZINC000103173773 562814971 /nfs/dbraw/zinc/81/49/71/562814971.db2.gz XIQNEUBVJMHOAP-XZXPPUMWSA-N 0 0 519.344 6.382 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2)cc1OC ZINC000103181037 562815235 /nfs/dbraw/zinc/81/52/35/562815235.db2.gz ZGIYJQVNAGUDPV-AREMUKBSSA-N 0 0 611.636 7.568 1 5 KKBFRN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1-c1ccccc1-c1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C ZINC000103199925 562816044 /nfs/dbraw/zinc/81/60/44/562816044.db2.gz YHXOIQGPVYDVOD-UHFFFAOYSA-N 0 0 508.538 6.442 1 5 KKBFRN Cc1snnc1C(=O)N(c1ccc(C)c(F)c1)[C@H](C(=O)NC1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000103222220 562817471 /nfs/dbraw/zinc/81/74/71/562817471.db2.gz MKYNKQCEZCHZQA-QHCPKHFHSA-N 0 0 511.579 5.039 1 5 KKBFRN COc1ccc([C@@H]2c3cc(OC)c(OC)cc3[C@@H](Cc3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000105488092 562825297 /nfs/dbraw/zinc/82/52/97/562825297.db2.gz JTHMNHQWYMUBOV-ZIIROOFJSA-N 0 0 570.598 6.793 1 5 KKBFRN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(S(C)(=O)=O)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000150534460 562843886 /nfs/dbraw/zinc/84/38/86/562843886.db2.gz FJXGVYVCHDWGPF-PGUFJCEWSA-N 0 0 857.093 6.631 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(-c4cc(Cl)c(Cl)cc4Cl)o3)C2)cc1OC ZINC000150576168 562845317 /nfs/dbraw/zinc/84/53/17/562845317.db2.gz YHYYPQHJVPADKJ-VWLOTQADSA-N 0 0 655.947 9.311 1 5 KKBFRN COc1cc([C@@H]2c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3[C@@H](OC(=O)c3cccc([N+](=O)[O-])c3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1OC ZINC000150576098 562845321 /nfs/dbraw/zinc/84/53/21/562845321.db2.gz UBBNRNVRCCQRIH-PJOJJWDTSA-N 0 0 731.754 7.611 1 5 KKBFRN O=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](c2cccs2)[C@@](C2=NCCN2Cc2ccc(Cl)nc2)([N+](=O)[O-])[C@@H]1c1cccs1 ZINC000150584445 562845698 /nfs/dbraw/zinc/84/56/98/562845698.db2.gz QLQRDOXEVOYNNK-AHKAMDFCSA-N 0 0 697.630 5.938 1 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@H](OCc3ccc(OS(=O)(=O)c5cccc([N+](=O)[O-])c5)cc3)[C@H]3COC(=O)[C@@]32Cl)OCO4)cc(OC)c1OC ZINC000150589235 562846067 /nfs/dbraw/zinc/84/60/67/562846067.db2.gz MFKLFAYJQXXIOV-HFZAYPMRSA-N 0 0 740.139 5.671 1 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@H](OCc3ccc(OS(=O)(=O)c5ccc(Cl)c([N+](=O)[O-])c5)cc3)[C@H]3COC(=O)[C@@]32Cl)OCO4)cc(OC)c1OC ZINC000150589238 562846081 /nfs/dbraw/zinc/84/60/81/562846081.db2.gz FDOCKFLTYXEGEZ-FXJGKBFSSA-N 0 0 774.584 6.324 1 5 KKBFRN Cc1csc(NC(=O)c2ccccc2)c1C(=O)NN1C2=Nc3ccccc3N[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2S[C@@H]1/C=C/c1ccccc1 ZINC000150592840 562846366 /nfs/dbraw/zinc/84/63/66/562846366.db2.gz AJWWQCKGFSVCKX-JZNVJYDSSA-N 0 0 686.819 8.216 1 5 KKBFRN CNc1cccc(Oc2cc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)[N-]S(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000165178321 562849845 /nfs/dbraw/zinc/84/98/45/562849845.db2.gz GOLVLPLQBUKXNM-UHFFFAOYSA-N 0 0 825.388 8.029 1 5 KKBFRN O=C([N-]S(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc(Cl)c1 ZINC000165275750 562850020 /nfs/dbraw/zinc/85/00/20/562850020.db2.gz GPQCKPDSCZTKAA-UHFFFAOYSA-N 0 0 830.791 8.640 1 5 KKBFRN Nc1cccc(Oc2cc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)[N-]S(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000165361964 562850135 /nfs/dbraw/zinc/85/01/35/562850135.db2.gz RVGVURSFDHZITP-UHFFFAOYSA-N 0 0 811.361 7.569 1 5 KKBFRN CC1(C)CCC(C[NH+]2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 ZINC000165355618 562850145 /nfs/dbraw/zinc/85/01/45/562850145.db2.gz JNCAGCMUBAPEGX-UHFFFAOYSA-N 0 0 862.877 9.437 1 5 KKBFRN CC(C)C(=O)N(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169301203 562852883 /nfs/dbraw/zinc/85/28/83/562852883.db2.gz LKNFDSRIORPFMJ-SPURGIKDSA-N 0 0 563.661 6.835 1 5 KKBFRN COc1ccc(-c2c3c(c(=O)oc4cc(O)c(OC)cc34)n3ccc4cc(O)c(OC)cc4c23)cc1OC ZINC000169321585 562856666 /nfs/dbraw/zinc/85/66/66/562856666.db2.gz YFXYEHRPPNIWJS-UHFFFAOYSA-N 0 0 513.502 5.465 1 5 KKBFRN CCCC[N+]([O-])(CCCC)C[C@@H](O)c1cc(-c2ccc(Cl)c(Cl)c2)nc(-c2ccc(Cl)c(Cl)c2)c1 ZINC000169335789 562859717 /nfs/dbraw/zinc/85/97/17/562859717.db2.gz KCLYVONBERBKNJ-HHHXNRCGSA-N 0 0 556.361 8.977 1 5 KKBFRN CCOC(=O)C1=Cc2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(C)c6CC)c(C)c5CC)c(C)c4CC)[C@@H](C)[C@@]31CC ZINC000169343169 562861127 /nfs/dbraw/zinc/86/11/27/562861127.db2.gz RISACXCZQWMDFI-XYTTWMLMSA-N 0 0 576.785 8.616 1 5 KKBFRN CC(C)=CCc1c(=O)cc2oc3cc([O-])c(OCc4cn(CC(=O)OC(C)(C)C)nn4)c(CC=C(C)C)c3c(O)c-2c1[O-] ZINC000169345104 562861501 /nfs/dbraw/zinc/86/15/01/562861501.db2.gz XIHLUNSYIDXUJY-UHFFFAOYSA-N 0 0 591.661 5.593 1 5 KKBFRN COc1cc(OC)c([C@@H](c2ccccc2)c2c(O)c(OC)c3oc4c(O)c(OC)c(OC)c(OC)c4c(=O)c3c2O)cc1OC ZINC000169352644 562863158 /nfs/dbraw/zinc/86/31/58/562863158.db2.gz UVHNJZCZVGNQHK-HXUWFJFHSA-N 0 0 620.607 5.303 1 5 KKBFRN O=C1c2ccccc2[C@](O[C@H]2CCC[C@@H](O)CCC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000169699788 562867600 /nfs/dbraw/zinc/86/76/00/562867600.db2.gz PLMKMNORAQBERX-ITLAICGJSA-N 0 0 521.013 6.206 1 5 KKBFRN Cc1c2ccccc2c([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2[C@@H](C(N)=O)c2ccccc2)c2ccccc12 ZINC000195514529 562872090 /nfs/dbraw/zinc/87/20/90/562872090.db2.gz FBJNMZKOMXNOGE-UJOGNLFBSA-N 0 0 620.503 6.137 1 5 KKBFRN CO[C@@H]1[C@@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O ZINC000208951712 562876835 /nfs/dbraw/zinc/87/68/35/562876835.db2.gz MQCCJEYZKWZQHU-BKJXMOIUSA-N 0 0 584.632 5.547 1 5 KKBFRN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6ccc(C)cc6oc5c(c(O)c4c(=O)c3C)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299823535 562882927 /nfs/dbraw/zinc/88/29/27/562882927.db2.gz FILPLMRNGCCANH-NPUJXYDUSA-N 0 0 798.886 6.258 1 5 KKBFRN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc6ccc(C)cc6oc5c(c(O)c4c(=O)c3C)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299823533 562882930 /nfs/dbraw/zinc/88/29/30/562882930.db2.gz FILPLMRNGCCANH-FAGMVECYSA-N 0 0 798.886 6.258 1 5 KKBFRN CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1OC ZINC000299825190 562883485 /nfs/dbraw/zinc/88/34/85/562883485.db2.gz XHDJMSMSWIVCGY-SHEYNDHISA-N 0 0 621.654 5.099 1 5 KKBFRN COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c[nH]c4ccc(Br)cc34)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000299829077 562884746 /nfs/dbraw/zinc/88/47/46/562884746.db2.gz KOGDKZAJJQAOOS-ALUWMOPFSA-N 0 0 613.493 5.479 1 5 KKBFRN COc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CC[NH+](C)CC5)cc4)c([N+](=O)[O-])c3)ccc2OC)c1 ZINC000299830387 562885216 /nfs/dbraw/zinc/88/52/16/562885216.db2.gz IKLJVZKTGMMKIN-UHFFFAOYSA-N 0 0 567.642 6.671 1 5 KKBFRN O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 ZINC000299836103 562887037 /nfs/dbraw/zinc/88/70/37/562887037.db2.gz GHSSJMKACCISJD-HHHXNRCGSA-N 0 0 632.666 6.723 1 5 KKBFRN O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)C[C@@H]3c3ccc(Cl)cc3)nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 ZINC000299840208 562888430 /nfs/dbraw/zinc/88/84/30/562888430.db2.gz VXYJRLSBNZTHPV-HHHXNRCGSA-N 0 0 667.111 7.377 1 5 KKBFRN CO[C@@H]1/C=C\C=C(/C)C(=O)Nc2cc3nc4ccc(Br)cc4oc-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 ZINC000299844170 562889145 /nfs/dbraw/zinc/88/91/45/562889145.db2.gz GRRRVBFXHGBGOJ-VNCZCNJZSA-N 0 0 698.611 5.516 1 5 KKBFRN CO[C@@H]1/C=C\C=C(/C)C(=O)Nc2cc3nc4ccc(Br)cc4oc-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 ZINC000299844169 562889165 /nfs/dbraw/zinc/88/91/65/562889165.db2.gz GRRRVBFXHGBGOJ-UUOPOTDBSA-N 0 0 698.611 5.516 1 5 KKBFRN C=c1c2cc3[nH]c(cc4nc(cc5[nH]c(c6c(n2)c1c(=O)n(OC)c6=O)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4=CCc1ccncc1)c(C)c3CC ZINC000299862849 562893685 /nfs/dbraw/zinc/89/36/85/562893685.db2.gz KCULBNURWDTBPG-KRQLBXDCSA-N 0 0 684.797 6.657 1 5 KKBFRN C[C@@H]1CC[C@]2(C(=O)OCc3ccccc3[N+](=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)[C@@H](O)[C@H](O)[C@@]34C)[C@@H]2[C@H]1C ZINC000299864271 562894073 /nfs/dbraw/zinc/89/40/73/562894073.db2.gz RDLPSHKPBFAKBB-LVOLWZCISA-N 0 0 623.831 6.598 1 5 KKBFRN COc1c(O)cc2oc3c(Cc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C ZINC000299871397 562895710 /nfs/dbraw/zinc/89/57/10/562895710.db2.gz YKNAMEWUINUOHQ-UHFFFAOYSA-N 0 0 628.806 8.980 1 5 KKBFRN C=c1c2cc3[nH]c(cc4nc(cc5[nH]c(c6c(n2)c1c(=O)n(OC)c6=O)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4=CC=C1C=Cc2ccccc2N1C)c(C)c3CC ZINC000377841311 562896273 /nfs/dbraw/zinc/89/62/73/562896273.db2.gz KYZFJDYMNYRNJC-PBJDSFMRSA-N 0 0 748.884 5.571 1 5 KKBFRN O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccccc2Br)nc(Cc2ccc(F)cc2)n1 ZINC000473112736 562898732 /nfs/dbraw/zinc/89/87/32/562898732.db2.gz GDXFBEFTZICEQM-UHFFFAOYSA-N 0 0 537.388 7.563 1 5 KKBFRN COc1cc2cccnc2c(N[C@@H](C)CCCNc2nc(C)c(C(=O)OC(C)C)c(-c3ccccc3[N+](=O)[O-])n2)c1 ZINC000473113699 562898835 /nfs/dbraw/zinc/89/88/35/562898835.db2.gz KFRMMBFMBDKWLI-IBGZPJMESA-N 0 0 558.639 5.597 1 5 KKBFRN COc1ccc(N(C(=O)c2cc(C)ccc2C)[C@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000653716006 562908495 /nfs/dbraw/zinc/90/84/95/562908495.db2.gz NBYXJYSYYYODNC-LJAQVGFWSA-N 0 0 545.636 6.066 1 5 KKBFRN CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2ccc(OC)cc2)ccc1C ZINC000653733660 562909542 /nfs/dbraw/zinc/90/95/42/562909542.db2.gz BLWGFRLBGXRSQW-UHFFFAOYSA-N 0 0 541.568 5.300 1 5 KKBFRN CC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)C[C@@H]1c1ccc(C(=O)O[C@@H](C)Cn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653791407 562912683 /nfs/dbraw/zinc/91/26/83/562912683.db2.gz UWERUQQBFCQSFI-NPMXOYFQSA-N 0 0 543.502 5.062 1 5 KKBFRN Cc1c(OCC(=O)N2[C@H](C)CCC[C@@H]2C)ccc2c(=O)c3ccc(OCC(=O)N4[C@H](C)CCC[C@H]4C)cc3oc12 ZINC000653840633 562914859 /nfs/dbraw/zinc/91/48/59/562914859.db2.gz OIFGQRIJDDVOFC-YSFYHYPLSA-N 0 0 548.680 5.591 1 5 KKBFRN CC(/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)CCC1=C(C)CCCC1(C)C ZINC000059745704 571770752 /nfs/dbraw/zinc/77/07/52/571770752.db2.gz WLDANTZNLIHXEE-ZKUOVEGJSA-N 0 0 540.920 13.054 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@@H]1C=C2[C@](C)(CCCC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(\C)[C@@H]1C=C2[C@](C)(CCCC2(C)C)O1 ZINC000085744650 574411327 /nfs/dbraw/zinc/41/13/27/574411327.db2.gz JLFOTJPFBATTLK-GVOQUFFFSA-N 0 0 568.886 11.028 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C=C(/C)CC[C@H]1OC1(C)C ZINC000085882569 574411486 /nfs/dbraw/zinc/41/14/86/574411486.db2.gz CGHSLDCVYVQRJG-HNGUEOMQSA-N 0 0 552.887 11.839 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2[C@](C)(CCCC2(C)C)O1 ZINC000095619564 574411741 /nfs/dbraw/zinc/41/17/41/574411741.db2.gz QWVMSYBGKWZIIE-JCUBBACMSA-N 0 0 552.887 11.673 1 5 endogenous,in-man KKBFRN CC(/C=C/[C@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O)=C\C=C/C(C)=C/C=C/C=C(C)\C=C/C=C(C)\C=C/C1=C(C)C[C@H](O)CC1(C)C ZINC000100778242 574412194 /nfs/dbraw/zinc/41/21/94/574412194.db2.gz DJOWTWWHMWQATC-KASUFMSSSA-N 0 0 602.900 8.713 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(\C)[C@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1 ZINC000100781350 574412287 /nfs/dbraw/zinc/41/22/87/574412287.db2.gz YLUSVJDFTAATNS-QQZKOTPXSA-N 0 0 600.884 8.970 1 5 endogenous,in-man KKBFRN COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3 ZINC000085772803 717137019 /nfs/dbraw/zinc/13/70/19/717137019.db2.gz UHNJSPPHBVEANW-FYMKWHHZSA-N 0 0 624.734 6.872 1 5 KKBFRN COc1cc2ccnc3c2c(c1O)Oc1cc2c(cc1OC)CC[N@+](C)([O-])[C@@H]2Cc1ccc(O)c(c1)Oc1ccc(cc1)C3 ZINC000255207636 717171045 /nfs/dbraw/zinc/17/10/45/717171045.db2.gz DTBYELYRIBFWEE-AYAMJOBCSA-N 0 0 592.648 6.936 1 5 KKBFRN C/C=C(\C)CC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C\C1=C(C)CCCC1(C)C ZINC000095919479 291886584 /nfs/dbraw/zinc/88/65/84/291886584.db2.gz OXPQJSVMVIIPNK-RMJWFYLVSA-N 0 0 538.904 12.996 1 5 biogenic,in-vitro KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C ZINC000085489908 291909812 /nfs/dbraw/zinc/90/98/12/291909812.db2.gz HRQKOYFGHJYEFS-OZVMCJBYSA-N 0 0 536.888 12.772 1 5 biogenic,in-vitro KKBFRN CC(/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C/C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C ZINC000085511645 291917420 /nfs/dbraw/zinc/91/74/20/291917420.db2.gz KBPHJBAIARWVSC-NYGUTDADSA-N 0 0 568.886 10.403 1 5 biogenic,in-vitro KKBFRN C1CCCCc2nc3c(nc2CCC1)c1nc2c(nc1c1nc4c(nc31)CCCCCCCC4)CCCCCCCC2 ZINC000001620396 561677801 /nfs/dbraw/zinc/67/78/01/561677801.db2.gz RFMOIAFKMSHPDR-UHFFFAOYSA-N 0 0 564.822 8.834 1 5 KKBFRN C/C(=C1/N=C(c2cc([N+](=O)[O-])ccc2Cl)N(C2=CC=C(Cl)CC2)C1=O)c1cc2ccccc2oc1=O ZINC000001628940 561677946 /nfs/dbraw/zinc/67/79/46/561677946.db2.gz MBDXRJNIATYDCP-UCQKPKSFSA-N 0 0 522.344 6.175 1 5 KKBFRN CCC=c1c(=O)c(=O)c2c(OC)cc(OC)c3c4c(OC)cc(OC)c5c(=O)c(=O)c(=CCC)c(c54)c1c23 ZINC000001653502 561678645 /nfs/dbraw/zinc/67/86/45/561678645.db2.gz JTIFIHHOOYLSOC-FIFLTTCUSA-N 0 0 514.530 5.407 1 5 KKBFRN CCCc1c(O)c(=O)c2c(OC)cc(OC)c3c4c(OC)cc(OC)c5c(=O)c(O)c(CCC)c(c1c23)c54 ZINC000001651430 561678649 /nfs/dbraw/zinc/67/86/49/561678649.db2.gz XZJHHJVRLNPXAU-UHFFFAOYSA-N 0 0 518.562 5.246 1 5 KKBFRN COC(=O)c1c2c(ccc1OC(C)=O)n(Cc1ccccc1)c1c2c(OC(C)=O)c2ccccc2c1OC(C)=O ZINC000001663209 561679313 /nfs/dbraw/zinc/67/93/13/561679313.db2.gz CHGOODVQWODTQL-UHFFFAOYSA-N 0 0 539.540 5.559 1 5 KKBFRN CCCCOC(=O)[C@@H]1CC[C@H]2[C@@H]3CCc4cc(OC(=O)c5cccc6c(=O)c7ccccc7[nH]c56)ccc4[C@H]3CC[C@]12C ZINC000005542780 561696311 /nfs/dbraw/zinc/69/63/11/561696311.db2.gz VJKNRKUVKMLFHQ-AYGILJLESA-N 0 0 577.721 7.716 1 5 KKBFRN C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2Oc1c2ccccc2nc2ccccc21 ZINC000005544447 561696648 /nfs/dbraw/zinc/69/66/48/561696648.db2.gz AZHBEUUCGUQLBZ-IERQGPEBSA-N 0 0 553.702 8.911 1 5 KKBFRN CC(C)C[C@H](NC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1)Cc1ccccc1)C(=O)Nc1ccccc1 ZINC000005837627 561699113 /nfs/dbraw/zinc/69/91/13/561699113.db2.gz GOCMQBVTHPTLRD-GJZUVCINSA-N 0 0 505.640 5.715 1 5 KKBFRN COc1ccc([C@@H]2c3cc(OC)c(OC)cc3[C@H](Cc3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000005891818 561700073 /nfs/dbraw/zinc/70/00/73/561700073.db2.gz JTHMNHQWYMUBOV-FWGANANOSA-N 0 0 570.598 6.793 1 5 KKBFRN Cc1ccc(Cn2c3ccccc3nc2[C@@H](CO)Nc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)cc1 ZINC000012490088 561711086 /nfs/dbraw/zinc/71/10/86/561711086.db2.gz ZDSDYLSRLHCZKO-OAQYLSRUSA-N 0 0 520.014 6.224 3 5 KKBFRN O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccc2c(c1)OCO2 ZINC000013487955 561715369 /nfs/dbraw/zinc/71/53/69/561715369.db2.gz FTPNDTDWYBYXCF-MUUNZHRXSA-N 0 0 507.502 5.853 1 5 KKBFRN CCNc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1[N+](=O)[O-] ZINC000013528664 561717379 /nfs/dbraw/zinc/71/73/79/561717379.db2.gz YUNJGRGJSUPMCE-UHFFFAOYSA-N 0 0 513.558 5.116 1 5 KKBFRN COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4c5ccccc5c5ccccc5c4=O)c3)c2cc1OC ZINC000013795877 561729936 /nfs/dbraw/zinc/72/99/36/561729936.db2.gz DMMULEHMESXRSD-UHFFFAOYSA-N 0 0 518.569 5.361 1 5 KKBFRN NC(=O)C[C@@H](NC(=O)c1ccc(Br)cc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1 ZINC000015937450 561753437 /nfs/dbraw/zinc/75/34/37/561753437.db2.gz HIQMNMRXTQJKQQ-OAQYLSRUSA-N 0 0 517.424 5.229 3 5 KKBFRN CO[C@@H](CCOCCCCCCCCCCCCc1cccc(I)c1)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000026185618 561772539 /nfs/dbraw/zinc/77/25/39/561772539.db2.gz OSMOSINLZUBKNG-NDEPHWFRSA-O 0 0 656.603 6.996 1 5 KKBFRN CCOc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1 ZINC000026576813 561800761 /nfs/dbraw/zinc/80/07/61/561800761.db2.gz UGDBOJPMQKHDTD-XIFFEERXSA-N 0 0 597.716 6.616 1 5 KKBFRN COc1ccccc1C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1 ZINC000026578165 561802812 /nfs/dbraw/zinc/80/28/12/561802812.db2.gz IGGDYDYGUOVJQB-YTTGMZPUSA-N 0 0 583.689 6.226 1 5 KKBFRN Cc1ccccc1[C@H]1C[C@@H](NC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N(CC(=O)NC(C)(C)C)[C@@H](c2ccccc2)C1 ZINC000026730209 561816623 /nfs/dbraw/zinc/81/66/23/561816623.db2.gz QCYMJCRFLUNCBF-MLKSZZLFSA-N 0 0 571.678 5.456 1 5 KKBFRN CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000026940564 561828107 /nfs/dbraw/zinc/82/81/07/561828107.db2.gz DVFKYWHYHAXGFK-KYJUHHDHSA-N 0 0 579.657 5.130 1 5 KKBFRN CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000026986245 561832032 /nfs/dbraw/zinc/83/20/32/561832032.db2.gz NCHZWYVOXHDWLS-GOQOSDJISA-N 0 0 654.855 5.337 1 5 KKBFRN COc1cc2c(cc1OCCCC(=O)Nc1cc3c4ccccc4ccc3c3ccccc13)N=C[C@@H]1CCCN1C2=O ZINC000027098878 561838349 /nfs/dbraw/zinc/83/83/49/561838349.db2.gz ZRKHETSBJQBFKS-QHCPKHFHSA-N 0 0 557.650 7.273 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccccc2)c(C(=O)c2ccccc2)c1 ZINC000027190608 561843430 /nfs/dbraw/zinc/84/34/30/561843430.db2.gz QGCOTIUQQBOESH-LVZFUZTISA-N 0 0 571.589 6.919 1 5 KKBFRN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(Cl)cc2Cl)C(C(=O)Nc2cccc([N+](=O)[O-])c2)=C(C)N1 ZINC000027549758 561867712 /nfs/dbraw/zinc/86/77/12/561867712.db2.gz QPNQPXCEBMTLSQ-UHFFFAOYSA-N 0 0 582.400 6.322 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccccc2Cl)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1 ZINC000027549858 561867758 /nfs/dbraw/zinc/86/77/58/561867758.db2.gz AWBPJFPTKPJADK-UHFFFAOYSA-N 0 0 547.955 5.669 1 5 KKBFRN CCCCc1nnc(SCc2ccccc2[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000027708338 561879149 /nfs/dbraw/zinc/87/91/49/561879149.db2.gz ZORHROMCXSOKDR-UHFFFAOYSA-N 0 0 526.626 5.717 1 5 KKBFRN CCOC(=O)C1=C(COCCc2cccnc2)NC(COCCc2cccnc2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1 ZINC000027725167 561880834 /nfs/dbraw/zinc/88/08/34/561880834.db2.gz FYEASYPEMSRMKD-VRBSJEMPSA-N 0 0 616.671 5.065 1 5 KKBFRN O=C(c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)N1CCc2c3ccccc3[nH]c2[C@@H]1c1ccc2c(c1)OCO2 ZINC000027877470 561888769 /nfs/dbraw/zinc/88/87/69/561888769.db2.gz BFFZFBPUOMXAPD-NDEPHWFRSA-N 0 0 541.947 6.506 1 5 KKBFRN CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)OC)c21 ZINC000028525050 561931105 /nfs/dbraw/zinc/93/11/05/561931105.db2.gz RFCAGMOCYWTBGH-UHFFFAOYSA-N 0 0 529.619 5.362 1 5 KKBFRN COc1ccc([C@H](c2ccc(OC[C@@H](O)CN3CCOCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529474 561934161 /nfs/dbraw/zinc/93/41/61/561934161.db2.gz SBEGDLREJOJLEK-JADSYQMUSA-N 0 0 533.668 6.254 1 5 KKBFRN CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1ccccc1O[C@]2(OCC)c1ccc(Cl)cc1 ZINC000028654210 561946279 /nfs/dbraw/zinc/94/62/79/561946279.db2.gz ZPMOAAXFBGMSIP-JWQCQUIFSA-N 0 0 546.432 6.789 1 5 KKBFRN COc1cc(OC)c2c(c1Cl)O[C@@](OC)(c1ccc(Cl)cc1)[C@]1(OC)SN(c3ccc([N+](=O)[O-])cc3Cl)N=C21 ZINC000028654337 561946310 /nfs/dbraw/zinc/94/63/10/561946310.db2.gz FWALVTMOZWLTMR-LOSJGSFVSA-N 0 0 612.875 6.679 1 5 KKBFRN COc1cc(OC)c2c(c1Cl)O[C@](OC)(c1ccc(Cl)cc1)[C@]1(OC)SN(c3ccc([N+](=O)[O-])cc3Cl)N=C21 ZINC000028654332 561946315 /nfs/dbraw/zinc/94/63/15/561946315.db2.gz FWALVTMOZWLTMR-JWQCQUIFSA-N 0 0 612.875 6.679 1 5 KKBFRN CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2[N+](=O)[O-])cc1 ZINC000028897009 561979132 /nfs/dbraw/zinc/97/91/32/561979132.db2.gz IGMGEOGGDQRFJT-UHFFFAOYSA-N 0 0 524.780 5.088 1 5 KKBFRN O[C@@H]1c2nc(c(-c3ccccc3)c3ccc(s3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc(s3)c2-c2ccccc2)[C@@H]1O ZINC000029055525 561994988 /nfs/dbraw/zinc/99/49/88/561994988.db2.gz NTJNAQMAPAUPSA-PIYFIQLCSA-N 0 0 682.870 11.494 1 5 KKBFRN C[N+]1(CCO[P@](=O)([O-])OCCCCC=C2CCCCCCCCCCCCCC2)CCCCC1 ZINC000029133989 562003770 /nfs/dbraw/zinc/00/37/70/562003770.db2.gz WILSPCZHTRAIHY-UHFFFAOYSA-O 0 0 500.725 8.322 1 5 KKBFRN C[N+](C)(C)[C@H]1CCC[C@@H]1O[P@](=O)([O-])OCCCCC=C1CCCCCCCCCCCCCC1 ZINC000029134608 562004195 /nfs/dbraw/zinc/00/41/95/562004195.db2.gz JIHTZHSQEFZDKO-NSOVKSMOSA-O 0 0 500.725 8.319 1 5 KKBFRN Fc1cnccc1-c1c2ccc(n2)c(-c2ccncc2F)c2ccc([nH]2)c(-c2ccncc2F)c2ccc([nH]2)c(-c2ccncc2F)c2ccc1n2 ZINC000029226158 562008203 /nfs/dbraw/zinc/00/82/03/562008203.db2.gz GVWCWSJALRIODO-UHFFFAOYSA-N 0 0 690.664 9.674 1 5 KKBFRN COc1cc([C@@H]2c3cc4nc5ccccc5nc4cc3[C@@H](Nc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1O ZINC000029207853 562005422 /nfs/dbraw/zinc/00/54/22/562005422.db2.gz TWPSNDQDOCOXJV-JEFBXYLFSA-N 0 0 578.581 5.502 1 5 KKBFRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000029324171 562013306 /nfs/dbraw/zinc/01/33/06/562013306.db2.gz XYYUCGQJZZIOAH-HCKHTNDQSA-N 0 0 700.748 7.812 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)CCc2ccc(Br)cc2)c(C(=O)c2ccccc2)c1 ZINC000029325714 562013378 /nfs/dbraw/zinc/01/33/78/562013378.db2.gz FRABSYFAGHNBQE-HEHNFIMWSA-N 0 0 664.512 8.072 1 5 KKBFRN Fc1ccccc1-c1c2ccc(n2)c(-c2ccccc2F)c2ccc([nH]2)c(-c2ccccc2F)c2ccc([nH]2)c(-c2ccccc2F)c2ccc1n2 ZINC000029227860 562008799 /nfs/dbraw/zinc/00/87/99/562008799.db2.gz XUHATPGNPVVDOZ-UHFFFAOYSA-N 0 0 686.712 12.094 1 5 KKBFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000029314835 562012361 /nfs/dbraw/zinc/01/23/61/562012361.db2.gz XYYUCGQJZZIOAH-XWJGNLEQSA-N 0 0 700.748 7.812 1 5 KKBFRN CC[C@H](c1ccc(O)cc1)[C@@H](CSCCCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029393953 562017995 /nfs/dbraw/zinc/01/79/95/562017995.db2.gz FGQOCEAKCJKFRT-PKTZIBPZSA-N 0 0 522.627 6.445 1 5 KKBFRN CC[C@@H](c1ccc(O)cc1)[C@@H](CSCCCCCCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029398393 562019088 /nfs/dbraw/zinc/01/90/88/562019088.db2.gz CQMHPRSNJHHVCH-UIOOFZCWSA-N 0 0 564.708 7.615 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(C)(C)O2 ZINC000042806336 562089472 /nfs/dbraw/zinc/08/94/72/562089472.db2.gz KNUFORAIMLRYIQ-UHZIDRDGSA-N 0 0 622.630 6.162 1 5 KKBFRN C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000042804802 562088927 /nfs/dbraw/zinc/08/89/27/562088927.db2.gz DOFYAVLOCYRMIV-ULTRRKBWSA-N 0 0 622.722 6.120 1 5 KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)/C=C\C=C(/C)[C@H]1C=C2[C@@](C)(CCCC2(C)C)O1 ZINC000070454246 560048558 /nfs/dbraw/zinc/04/85/58/560048558.db2.gz GFPJSSAOISEBQL-QSZUURRXSA-N 0 0 552.887 11.817 1 5 biogenic,in-vitro KKBFRN CC(/C=C/C=C(C)/C=C\[C@@H]1[C@H](C)CC=CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C ZINC000095913831 560056266 /nfs/dbraw/zinc/05/62/66/560056266.db2.gz LNGCBXNZYMPNCA-KIOLUTGISA-N 0 0 536.888 12.318 1 5 biogenic,in-vitro KKBFRN CC/C(C)=C/CCc1c2c(c(O)c3c(=O)c4cc(O)c(CCC=C(C)C)c(O)c4oc13)C=CC(C)(C)O2 ZINC000095485969 560061902 /nfs/dbraw/zinc/06/19/02/560061902.db2.gz SJYULZZFRCORPR-WOJGMQOQSA-N 0 0 504.623 7.435 1 5 biogenic,in-vitro KKBFRN CC(=C\C=C\C=C(C)\C=C/C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C\C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000085487594 560076089 /nfs/dbraw/zinc/07/60/89/560076089.db2.gz OFNSUWBAQRCHAV-MPEAOOJMSA-N 0 0 584.885 9.759 1 5 biogenic,in-vitro KKBFRN O=C(Nc1ccc2cc3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3nc2c1)c1ccc(Cl)c(Cl)c1 ZINC000043061635 562645189 /nfs/dbraw/zinc/64/51/89/562645189.db2.gz IFYXNBDZGCIDOO-UHFFFAOYSA-N 0 0 555.248 8.506 1 5 KKBFRN COC(=O)Nc1cc([C@H]2[C@H]([N+](=O)[O-])[C@@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O ZINC000043587317 562650024 /nfs/dbraw/zinc/65/00/24/562650024.db2.gz BAKFSTDDYVYPCN-VEXUSMLFSA-N 0 0 541.402 5.104 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)C(C)(C)O2 ZINC000044221774 562652697 /nfs/dbraw/zinc/65/26/97/562652697.db2.gz YDBLUZGUTRZYFH-LOYHVIPDSA-N 0 0 531.605 5.587 1 5 KKBFRN O=C(OCCOC(=O)c1c2[nH]c3ccccc3c2nc2ccccc21)c1c2[nH]c3ccccc3c2nc2ccccc21 ZINC000044351177 562654529 /nfs/dbraw/zinc/65/45/29/562654529.db2.gz QARSKUJTUHGKBJ-UHFFFAOYSA-N 0 0 550.574 7.066 1 5 KKBFRN C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000044417883 562657182 /nfs/dbraw/zinc/65/71/82/562657182.db2.gz WMNWILTUQIUGRX-UHFFFAOYSA-P 0 0 562.666 5.347 1 5 KKBFRN COc1ccc(CNC(=O)c2cnc3c(O)cccc3c2Nc2cccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)cc1 ZINC000049605369 562665821 /nfs/dbraw/zinc/66/58/21/562665821.db2.gz AVAXTYAVJSNACV-UHFFFAOYSA-N 0 0 598.015 6.437 1 5 KKBFRN COc1ccc([N+](=O)[O-])cc1N(Cc1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000049626904 562667422 /nfs/dbraw/zinc/66/74/22/562667422.db2.gz XBIOGKYAMOCOBG-UHFFFAOYSA-N 0 0 587.532 6.593 1 5 KKBFRN Nc1nc(-c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)cc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000049694991 562670090 /nfs/dbraw/zinc/67/00/90/562670090.db2.gz SYVZGOUFXRATFO-UHFFFAOYSA-N 0 0 568.601 6.717 1 5 KKBFRN COc1ccc(-c2cc(-c3ccccc3)nc3ncn4c(=O)c5cc(Br)cc(Br)c5nc4c23)cc1 ZINC000049756207 562674912 /nfs/dbraw/zinc/67/49/12/562674912.db2.gz HVPYAVPPADVNIA-UHFFFAOYSA-N 0 0 588.259 6.659 1 5 KKBFRN O=[N+]([O-])c1ccc(NC(=S)N2N=C(c3ccccc3)C[C@@H]2c2ccc([C@@H]3CC(c4ccccc4)=NN3C(=S)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000049841172 562688070 /nfs/dbraw/zinc/68/80/70/562688070.db2.gz UDWNQHVHTRBVSJ-TYHGNQNSSA-N 0 0 726.844 8.599 1 5 KKBFRN COc1cc2c(cc1OCCCCOc1ccc(-c3cc4ccccc4c4ccccc43)cc1)N=C[C@@H]1CCCN1C2=O ZINC000049853425 562688868 /nfs/dbraw/zinc/68/88/68/562688868.db2.gz MLKFHWANYFGSIM-MHZLTWQESA-N 0 0 570.689 8.227 1 5 KKBFRN O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccc(Cl)cc1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2 ZINC000049881908 562691262 /nfs/dbraw/zinc/69/12/62/562691262.db2.gz SOYNQLJBHLNMLB-IBGZPJMESA-N 0 0 528.981 6.084 1 5 KKBFRN O=C(N[C@H](CC1CCCCC1)C(=O)N[C@@H]1CCCc2ccccc21)c1ccc(O)c(-c2cccc([N+](=O)[O-])c2)c1 ZINC000049917662 562693762 /nfs/dbraw/zinc/69/37/62/562693762.db2.gz HNXPMVTZVVNAOQ-FQLXRVMXSA-N 0 0 541.648 6.230 1 5 KKBFRN C[N+](C)(C)CCO[P@@](=O)([O-])OCCCOCCCCCCCCCCCCCCCCCCc1ccc(I)cc1 ZINC000049937624 562694970 /nfs/dbraw/zinc/69/49/70/562694970.db2.gz CEUAIVLFLZDMHT-UHFFFAOYSA-O 0 0 696.712 9.322 1 5 KKBFRN O=C(Nc1ccccc1)N(C[C@H]1CCC[C@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCOCC2)c1 ZINC000049938388 562695214 /nfs/dbraw/zinc/69/52/14/562695214.db2.gz VLFYTNAHXQPFMC-WNJJXGMVSA-N 0 0 733.093 7.302 1 5 KKBFRN CC[NH+](CC)C[C@@H](O)COc1cc2oc3cc(O)c(CC=C(C)C)c(=O)c-3c([O-])c2c(CC=C(C)C)c1OC ZINC000053297957 562697486 /nfs/dbraw/zinc/69/74/86/562697486.db2.gz NTLXKILPMUNMSW-HXUWFJFHSA-N 0 0 539.669 5.465 1 5 KKBFRN COc1cc(/C=C/c2cc3c(c(OC)c2)O[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C3)cc(O)c1/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000058590642 562700363 /nfs/dbraw/zinc/70/03/63/562700363.db2.gz OSSOENIZKROSEF-BXMREXCWSA-N 0 0 571.670 7.149 1 5 KKBFRN COc1cc(/C=C/c2cc(O)c(/C=C/c3ccc([N+](=O)[O-])cc3)c(O)c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2 ZINC000058592801 562700710 /nfs/dbraw/zinc/70/07/10/562700710.db2.gz JAOIDOGYNDXSAM-BAUXTBRTSA-N 0 0 557.643 6.846 1 5 KKBFRN CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2cccc([N+](=O)[O-])c2)c(=O)c2ccc(C)nc21 ZINC000064521335 562706608 /nfs/dbraw/zinc/70/66/08/562706608.db2.gz IXDQZUJQGIDLCH-XMMPIXPASA-N 0 0 521.533 5.371 1 5 KKBFRN CCOC(=O)c1cc2cc(C(c3c(C)n(C)c4ccccc43)c3c(C)n(C)c4ccccc43)c3ccccc3c2oc1=O ZINC000064527477 562706928 /nfs/dbraw/zinc/70/69/28/562706928.db2.gz AUUQFTABUZVSSE-UHFFFAOYSA-N 0 0 568.673 7.903 1 5 KKBFRN COc1nc([N+](=O)[O-])cn1C[C@H](OCc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1Cl ZINC000066098125 562710916 /nfs/dbraw/zinc/71/09/16/562710916.db2.gz CBTPIFFFCIDJOF-KRWDZBQOSA-N 0 0 506.264 5.963 1 5 KKBFRN CCOP(=O)(OCC)[C@H](Nc1ccc(I)cc1[N+](=O)[O-])c1ccc(O)c(OC)c1 ZINC000071296434 562717495 /nfs/dbraw/zinc/71/74/95/562717495.db2.gz FYLVEYLWWHOZMZ-SFHVURJKSA-N 0 0 536.259 5.290 1 5 KKBFRN O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)[C@H](c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000071316035 562717788 /nfs/dbraw/zinc/71/77/88/562717788.db2.gz WSTDCOSCNXFALQ-LJAQVGFWSA-N 0 0 555.034 5.981 1 5 KKBFRN O=C1c2cc(Br)ccc2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000072126885 562725490 /nfs/dbraw/zinc/72/54/90/562725490.db2.gz FYLXQDKKYXQVKT-AREMUKBSSA-N 0 0 557.828 5.657 1 5 KKBFRN O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)CC1 ZINC000072140943 562729265 /nfs/dbraw/zinc/72/92/65/562729265.db2.gz KKJRYBKVWVEPGB-UHFFFAOYSA-N 0 0 621.619 7.735 1 5 KKBFRN COC(=O)c1ccc(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)cc1 ZINC000072176349 562731585 /nfs/dbraw/zinc/73/15/85/562731585.db2.gz CFIPMCWYVCVQMA-UHFFFAOYSA-N 0 0 601.584 8.227 1 5 KKBFRN C[C@](O)(CSc1ccc(Br)cc1)c1nc(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)no1 ZINC000073315019 562737995 /nfs/dbraw/zinc/73/79/95/562737995.db2.gz JGUJZFVSEUNJSR-KRWDZBQOSA-N 0 0 504.284 5.426 1 5 KKBFRN O=C1CS[C@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(-c2ccc(-n3c(=O)c4ccccc4nc3-c3ccccc3)cc2)cc1 ZINC000073351831 562738283 /nfs/dbraw/zinc/73/82/83/562738283.db2.gz XANGYFXKCZCTHO-PGUFJCEWSA-N 0 0 596.668 7.407 1 5 KKBFRN O=c1/c(=C/c2ccc([N+](=O)[O-])o2)sc2n1[C@@H](c1ccc(Cl)cc1)C=C(c1cc(F)c(Cl)cc1Cl)N=2 ZINC000073417784 562738748 /nfs/dbraw/zinc/73/87/48/562738748.db2.gz OGIMDGGIKKMQKL-XXFXOPOGSA-N 0 0 550.782 5.603 1 5 KKBFRN CN(C)c1cccc2c1cccc2S(=O)(=O)NCc1cn(CCCCn2c3ccccc3c3ccc4c(C=O)c[nH]c4c32)nn1 ZINC000082154268 562740326 /nfs/dbraw/zinc/74/03/26/562740326.db2.gz UYNMXOMNXOKZHO-UHFFFAOYSA-N 0 0 619.751 5.858 1 5 KKBFRN COc1cc2c(c3oc4ccccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 ZINC000084618868 562745118 /nfs/dbraw/zinc/74/51/18/562745118.db2.gz KTFUVVLUGPZBSV-BNAGAOJLSA-N 0 0 702.753 5.866 1 5 KKBFRN COC(=O)[C@]1(O)[C@](C)(O)c2cc(OC)c3cc(C)c(O)cc3c2[C@]12Oc1cc3c(cc(OC)c4cc(C)c(O)cc34)c(C)c1O2 ZINC000084757259 562752371 /nfs/dbraw/zinc/75/23/71/562752371.db2.gz SQKDBCWVGPHQAS-GVBYMILNSA-N 0 0 612.631 5.249 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(Cc3ccccc3)CC2)c(C(=O)c2ccccc2)c1 ZINC000095542157 562756551 /nfs/dbraw/zinc/75/65/51/562756551.db2.gz MLAAUWCHQDQDLV-JRILOACGSA-N 0 0 745.836 8.235 1 5 KKBFRN COc1ccc(CNc2nc(NC[C@H](C)O)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@H](C)OC(=O)Nc4ccc([N+](=O)[O-])cc4)nc23)cc1OC ZINC000095547897 562758946 /nfs/dbraw/zinc/75/89/46/562758946.db2.gz SPKWYHYWJKTONC-VXKWHMMOSA-N 0 0 772.820 5.428 1 5 KKBFRN O=c1c2c(Nc3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c2nc(Nc2ccccc2)n1-c1ccccc1 ZINC000095576782 562770766 /nfs/dbraw/zinc/77/07/66/562770766.db2.gz BJMNNQJNZSPYSQ-UHFFFAOYSA-N 0 0 515.533 5.967 1 5 KKBFRN O=C1CCCN1c1c2ccc(n2)c(-c2ccccc2)c2ccc(n2)c(N2CCCC2=O)c2ccc([nH]2)c(-c2ccccc2)c2ccc1[nH]2 ZINC000096914195 562800744 /nfs/dbraw/zinc/80/07/44/562800744.db2.gz QVSGHLRRXKILAS-UHFFFAOYSA-N 0 0 628.736 8.458 1 5 KKBFRN Cc1c2ccc(N)cc2nc2cc(-n3c(/C=C/c4ccccc4)nc4sc5c(c4c3=O)CCCC5)ccc12 ZINC000096922949 562801907 /nfs/dbraw/zinc/80/19/07/562801907.db2.gz BUSXCRWXBNNTAZ-LFIBNONCSA-N 0 0 514.654 7.088 1 5 KKBFRN COc1ccc(Cl)cc1C(=O)Nc1ccc(C2=NN(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])C2)cc1 ZINC000096934189 562803782 /nfs/dbraw/zinc/80/37/82/562803782.db2.gz WCVXOFIOFSWNJN-MHZLTWQESA-N 0 0 526.980 6.865 1 5 KKBFRN CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2nc3ccccc3s2)=C(C)N1 ZINC000096940466 562804999 /nfs/dbraw/zinc/80/49/99/562804999.db2.gz DMSPQHGUZDPZTI-UHFFFAOYSA-N 0 0 582.667 6.326 1 5 KKBFRN O=[N+]([O-])c1cc(C(F)(F)F)c(Br)c([N+](=O)[O-])c1[N-]c1ncc(C(F)(F)F)cc1Cl ZINC000098081898 562805128 /nfs/dbraw/zinc/80/51/28/562805128.db2.gz KABRNACGQVFUTJ-UHFFFAOYSA-N 0 0 509.544 6.095 1 5 KKBFRN Cc1ccc(Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCN(C(=S)Nc4ccnc5cc(Cl)ccc54)CC3)n2)cc1 ZINC000098082913 562805391 /nfs/dbraw/zinc/80/53/91/562805391.db2.gz XEQDIYFISIVSCK-UHFFFAOYSA-N 0 0 627.134 6.296 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2cccc([N+](=O)[O-])c2)N=C(SCc2ccc(F)cc2)N1 ZINC000102254601 562813033 /nfs/dbraw/zinc/81/30/33/562813033.db2.gz QXYNGCFTJKFGPN-HSZRJFAPSA-N 0 0 521.530 5.489 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(Br)cc2)N=C(SCc2ccc(Cl)cc2)N1 ZINC000102274028 562813102 /nfs/dbraw/zinc/81/31/02/562813102.db2.gz SNWLOUZWJOYOIE-HSZRJFAPSA-N 0 0 571.884 6.857 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(Br)cc2)N=C(SCc2ccccc2Cl)N1 ZINC000102273995 562813112 /nfs/dbraw/zinc/81/31/12/562813112.db2.gz TVQCJBFQDPIMOL-HSZRJFAPSA-N 0 0 571.884 6.857 1 5 KKBFRN Cn1c2nc3ccccc3c-2c(NCCCN2C(=O)c3ccccc3S[C@H]2c2ccc(Cl)cc2)c2ccccc21 ZINC000103082974 562814247 /nfs/dbraw/zinc/81/42/47/562814247.db2.gz DTGAIOUVINHCRQ-XIFFEERXSA-N 0 0 563.126 8.234 1 5 KKBFRN O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4ccccc4)C[C@H]3c3ccc(-c4ccc(Cl)cc4)o3)n2)cc1 ZINC000103171098 562814820 /nfs/dbraw/zinc/81/48/20/562814820.db2.gz OSRYQVAQOURJRZ-VWLOTQADSA-N 0 0 527.005 7.987 1 5 KKBFRN O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4ccccc4)C[C@@H]3c3ccc(-c4ccc(Cl)cc4)o3)n2)cc1 ZINC000103171101 562814827 /nfs/dbraw/zinc/81/48/27/562814827.db2.gz OSRYQVAQOURJRZ-RUZDIDTESA-N 0 0 527.005 7.987 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(SC)cc3)C2)cc1OC ZINC000103171704 562814865 /nfs/dbraw/zinc/81/48/65/562814865.db2.gz IMGDXSCNUSMHOJ-DEOSSOPVSA-N 0 0 532.647 6.813 1 5 KKBFRN CSc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000103171714 562814866 /nfs/dbraw/zinc/81/48/66/562814866.db2.gz JNKMLTCHOMKUDP-DEOSSOPVSA-N 0 0 507.040 7.449 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(SC)cc3)C2)cc1 ZINC000103171697 562814879 /nfs/dbraw/zinc/81/48/79/562814879.db2.gz PUQBEZLNMTUWRI-VWLOTQADSA-N 0 0 502.621 6.805 1 5 KKBFRN CC(=O)c1ccccc1[C@@H]1CC(c2cc3cc(O)ccc3o2)=NN1C(=O)Cn1c2ccccc2c2nc3ccccc3nc21 ZINC000103174427 562814985 /nfs/dbraw/zinc/81/49/85/562814985.db2.gz AZQUPBBSVSDFLF-PMERELPUSA-N 0 0 579.616 6.770 1 5 KKBFRN CC(=O)c1ccccc1[C@H]1CC(c2cc3cc(O)ccc3o2)=NN1C(=O)Cn1c2ccccc2c2nc3ccccc3nc21 ZINC000103174429 562815003 /nfs/dbraw/zinc/81/50/03/562815003.db2.gz AZQUPBBSVSDFLF-SSEXGKCCSA-N 0 0 579.616 6.770 1 5 KKBFRN Cc1ccc(S(=O)(=O)Oc2ccc(N(Cc3cccc([N+](=O)[O-])c3)Cc3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000103201392 562816123 /nfs/dbraw/zinc/81/61/23/562816123.db2.gz YQPYMMVBFICTPV-UHFFFAOYSA-N 0 0 533.562 5.786 1 5 KKBFRN CCCCOC(=O)/C=C/COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] ZINC000103207664 562816498 /nfs/dbraw/zinc/81/64/98/562816498.db2.gz URUKCZNWDCISDQ-SNAWJCMRSA-N 0 0 501.841 6.116 1 5 KKBFRN COCCOC(=O)/C=C(\C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] ZINC000103220901 562817432 /nfs/dbraw/zinc/81/74/32/562817432.db2.gz FISQBPZBAXNFJK-FMIVXFBMSA-N 0 0 503.813 5.310 1 5 KKBFRN CCOC(=O)/C=C(/OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(F)(F)F ZINC000103221562 562817483 /nfs/dbraw/zinc/81/74/83/562817483.db2.gz BDILAIWRXGVFNP-CXUHLZMHSA-N 0 0 527.757 6.225 1 5 KKBFRN Cc1cc(C)c(Oc2ccc([N+](=O)[O-])c(NC3CCN(Cc4ccc(S(N)(=O)=O)cc4)CC3)c2)c(C)c1 ZINC000103230430 562818187 /nfs/dbraw/zinc/81/81/87/562818187.db2.gz NWSKYBVVWQYPEY-UHFFFAOYSA-N 0 0 524.643 5.036 1 5 KKBFRN O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1 ZINC000103253451 562820500 /nfs/dbraw/zinc/82/05/00/562820500.db2.gz BITRDQCOADOTMN-UHFFFAOYSA-N 0 0 508.542 5.233 1 5 KKBFRN CCOC(=O)[C@H](Cc1ccc(OCc2cc(=O)oc3ccc4ccccc4c23)cc1)NC(=O)c1ccccc1 ZINC000103285944 562823797 /nfs/dbraw/zinc/82/37/97/562823797.db2.gz QXMJRUNATUKYMO-MHZLTWQESA-N 0 0 521.569 5.429 1 5 KKBFRN O=C(Nc1ccc(F)cc1)c1ccc(SCCCCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)nc1 ZINC000145008352 562836880 /nfs/dbraw/zinc/83/68/80/562836880.db2.gz NRFCQNBKVHMCEY-UHFFFAOYSA-N 0 0 522.558 5.330 1 5 KKBFRN O=c1c2cc(I)ccc2nc(Cc2ccccc2Nc2ccccc2)n1NC1=NN[C@@H](c2ccc([N+](=O)[O-])cc2)C1 ZINC000150590703 562846126 /nfs/dbraw/zinc/84/61/26/562846126.db2.gz REQPPFAIQLUPLD-HHHXNRCGSA-N 0 0 657.472 5.835 1 5 KKBFRN O=c1c2ccccc2nc(-c2ccccc2Cl)n1CCc1ccc2nc(-c3ccccc3Cl)n(-c3cccc([N+](=O)[O-])c3)c(=O)c2c1 ZINC000150588851 562846066 /nfs/dbraw/zinc/84/60/66/562846066.db2.gz ZVHZQWYEBXUWBQ-UHFFFAOYSA-N 0 0 660.517 7.887 1 5 KKBFRN COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(F)cc2)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169297544 562852526 /nfs/dbraw/zinc/85/25/26/562852526.db2.gz SPVLXLKDUQTNJT-KMYPOQQFSA-N 0 0 579.584 5.452 1 5 KKBFRN CCOC(=O)c1c(C(=O)Nc2ccccc2C(F)(F)F)nn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1 ZINC000169312889 562855498 /nfs/dbraw/zinc/85/54/98/562855498.db2.gz HVVBJHNGTGWKLT-UHFFFAOYSA-N 0 0 524.455 5.895 1 5 KKBFRN O=C(Nc1ccc([N+](=O)[O-])cc1)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000169312906 562855513 /nfs/dbraw/zinc/85/55/13/562855513.db2.gz ARCYRJMFSZCJBO-UHFFFAOYSA-N 0 0 593.512 5.769 1 5 KKBFRN O=C(Nc1cccc([N+](=O)[O-])c1)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000169312905 562855515 /nfs/dbraw/zinc/85/55/15/562855515.db2.gz GLHWKXMQIJXHKP-UHFFFAOYSA-N 0 0 593.512 5.769 1 5 KKBFRN CCCC[N+]([O-])(CCCC)C[C@H](O)c1cc(-c2ccc(Cl)c(Cl)c2)nc(-c2ccc(Cl)c(Cl)c2)c1 ZINC000169335791 562859704 /nfs/dbraw/zinc/85/97/04/562859704.db2.gz KCLYVONBERBKNJ-MHZLTWQESA-N 0 0 556.361 8.977 1 5 KKBFRN COc1cc(OC)c([C@@H](c2ccccc2)c2c(O)c(OC)c3oc4c(OC)c(O)c(OC)c(O)c4c(=O)c3c2O)cc1OC ZINC000169352646 562863171 /nfs/dbraw/zinc/86/31/71/562863171.db2.gz XGAYLDREIKFQSU-LJQANCHMSA-N 0 0 606.580 5.000 1 5 KKBFRN O=C(CSc1sc(Cl)nc1-c1ccc(Br)cc1Br)Nc1ccccc1[N+](=O)[O-] ZINC000198500073 562872750 /nfs/dbraw/zinc/87/27/50/562872750.db2.gz XKDSLFYYJFTOST-UHFFFAOYSA-N 0 0 563.680 6.628 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4nc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(C)(C)O2 ZINC000299829369 562884798 /nfs/dbraw/zinc/88/47/98/562884798.db2.gz UAHNRVUBNHQNRE-FNZCQAMFSA-N 0 0 604.581 6.097 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4nc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(C)(C)O2 ZINC000299830131 562885078 /nfs/dbraw/zinc/88/50/78/562885078.db2.gz WPTVBVQUXXDRHK-IJDHVMGVSA-N 0 0 646.618 6.668 1 5 KKBFRN COc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CC[NH+](C)CC5)cc4[N+](=O)[O-])cc3)ccc2OC)c1 ZINC000299841252 562888781 /nfs/dbraw/zinc/88/87/81/562888781.db2.gz YURZXPFXBCENKV-UHFFFAOYSA-N 0 0 567.642 6.671 1 5 KKBFRN C[C@@H]1C[C@@H](C)CN(c2nc(-c3ccc(NCC(=O)Nc4nc5ccc([N+](=O)[O-])cc5s4)cc3)nc(N3C[C@H](C)C[C@@H](C)C3)n2)C1 ZINC000299848218 562890208 /nfs/dbraw/zinc/89/02/08/562890208.db2.gz ITAUOUHHUSLTMR-GXRSIYKFSA-N 0 0 629.791 6.072 1 5 KKBFRN CNC1=C([N+](=O)[O-])[C@H](c2ccc(N3CCN(c4ccnc5cc(Cl)ccc54)CC3)cc2)c2cc([N+](=O)[O-])ccc2O1 ZINC000473082150 562896669 /nfs/dbraw/zinc/89/66/69/562896669.db2.gz GIFSKDGDEUXYAF-HHHXNRCGSA-N 0 0 573.009 5.313 1 5 KKBFRN O=S(=O)([N-]C(=S)NCc1ccccc1)c1ccc(N2N=C(c3ccco3)C[C@@H]2c2c3ccccc3cc3ccccc32)cc1 ZINC000473123278 562899572 /nfs/dbraw/zinc/89/95/72/562899572.db2.gz VARYYKGYXQLULK-JGCGQSQUSA-N 0 0 616.768 7.295 1 5 KKBFRN Cc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)[C@@H](c3cn(-c4ccccc4)nc3-c3ccc(Cl)c(Cl)c3)C2)cc1 ZINC000473128341 562899916 /nfs/dbraw/zinc/89/99/16/562899916.db2.gz ZDTVNNDMKIZBAE-SSEXGKCCSA-N 0 0 568.464 8.418 1 5 KKBFRN CC(=O)c1ccc(NCC(=O)N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000653726361 562909106 /nfs/dbraw/zinc/90/91/06/562909106.db2.gz CGUHFFDWAQYNQM-DEOSSOPVSA-N 0 0 521.371 5.350 1 5 KKBFRN CC1(C)CC[C@]2(C(=O)OCc3cn(Cc4cccc([N+](=O)[O-])c4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000653739209 562910061 /nfs/dbraw/zinc/91/00/61/562910061.db2.gz AIOKADHBMVZIAE-FQBGPNSXSA-N 0 0 688.910 7.413 1 5 KKBFRN CCOC(=O)C1C(Nc2ccccc2)=C[C@@H](c2ccc(F)cc2)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000653793989 562912858 /nfs/dbraw/zinc/91/28/58/562912858.db2.gz XDPUXZMTRVTTNM-SMCANUKXSA-N 0 0 537.591 7.356 1 5 KKBFRN C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc2c(c1)oc1cc(OCC(=O)N3[C@H](C)CCC[C@H]3C)ccc1c2=O ZINC000653823869 562914308 /nfs/dbraw/zinc/91/43/08/562914308.db2.gz WBTJNJAPZSOHBL-GXRSIYKFSA-N 0 0 534.653 5.283 1 5 KKBFRN O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2C[C@H](O)CSc1nnc(-c2ccccc2F)c(-c2ccccc2F)n1 ZINC000653842772 562914956 /nfs/dbraw/zinc/91/49/56/562914956.db2.gz ONUVNFRXWIATAQ-IBGZPJMESA-N 0 0 569.593 6.653 1 5 KKBFRN COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccc([N+](=O)[O-])cc1Br ZINC000653912187 562917678 /nfs/dbraw/zinc/91/76/78/562917678.db2.gz MTXSDJUYOXKGDN-FQHDQATPSA-N 0 0 660.470 5.629 1 5 KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC[C@@H](O)[C@](C)(O)CCC=C(C)C ZINC000040164415 574410984 /nfs/dbraw/zinc/41/09/84/574410984.db2.gz SAQBOLDBFLXXPW-PPOHQKEMSA-N 0 0 572.918 11.328 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(\C)[C@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1 ZINC000085744637 574411326 /nfs/dbraw/zinc/41/13/26/574411326.db2.gz YLUSVJDFTAATNS-NYKTUSKQSA-N 0 0 600.884 8.970 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@@H](O)CC1(C)C ZINC000085839938 574411402 /nfs/dbraw/zinc/41/14/02/574411402.db2.gz DKHPMPVMENETGL-JEUMLOCWSA-N 0 0 552.887 11.599 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=C[C@@H](O)CC1(C)C ZINC000085839932 574411404 /nfs/dbraw/zinc/41/14/04/574411404.db2.gz DKHPMPVMENETGL-BRUMFHHPSA-N 0 0 552.887 11.599 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2[C@](C)(CCCC2(C)C)O1 ZINC000095619566 574411762 /nfs/dbraw/zinc/41/17/62/574411762.db2.gz QWVMSYBGKWZIIE-SENYPNPYSA-N 0 0 552.887 11.673 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)/C=C/C=C(C)\C=C\[C@@]1(O)C(C)=C[C@@H](O)CC1(C)C ZINC000100781505 574412311 /nfs/dbraw/zinc/41/23/11/574412311.db2.gz SVQBXFMDOMCWNO-MLUIVGHDSA-N 0 0 600.884 8.729 1 5 endogenous,in-man KKBFRN C[N+](C)(C)[C@H]1CCC[C@H]1O[P@@](=O)([O-])OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3 ZINC000084741714 717136369 /nfs/dbraw/zinc/13/63/69/717136369.db2.gz XHDNROSBCNATKW-OBWVPPLISA-O 0 0 510.720 7.641 1 5 KKBFRN CC[C@@]12C=CCN3CCc4c5ccccc5n(c4[C@@H]31)[C@@H](c1ccc3c(c1)[C@@]14CC[N@+]5([O-])CC=C[C@@]6(C[C@@H](C(=O)OC)[C@]1(N3)[C@H]6C)[C@@H]45)C2 ZINC000255260330 717171707 /nfs/dbraw/zinc/17/17/07/717171707.db2.gz PZWIMIHBVUSBTP-IMGMUUERSA-N 0 0 628.817 6.388 1 5 KKBFRN CC(/C=C/C=C(C)\C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C/C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C ZINC000085542420 291916290 /nfs/dbraw/zinc/91/62/90/291916290.db2.gz JKQXZKUSFCKOGQ-KVYJCQLGSA-N 0 0 568.886 10.547 1 5 biogenic,in-vitro KKBFRN CC(/C=C/C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C ZINC000095913370 291917433 /nfs/dbraw/zinc/91/74/33/291917433.db2.gz DYUUPIKEWLHQGQ-ZOXSXFHOSA-N 0 0 584.885 9.615 1 5 biogenic,in-vitro KKBFRN COc1cc(O)c(-c2cc3c(cc2O)CCc2c(Cc4ccc(O)cc4)c(O)cc(OC)c2-3)c2ccc3cc(O)ccc3c12 ZINC000085854125 291970896 /nfs/dbraw/zinc/97/08/96/291970896.db2.gz NVEGZMSJPQXCSE-UHFFFAOYSA-N 0 0 586.640 7.562 1 5 biogenic,in-vitro KKBFRN COc1ccc([C@@H]2c3cc(OC)c(OC)cc3[C@@H](Cc3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000001622691 561677845 /nfs/dbraw/zinc/67/78/45/561677845.db2.gz JTHMNHQWYMUBOV-JHIPEVQNSA-N 0 0 570.598 6.793 1 5 KKBFRN COc1cc(NP(=O)(Oc2ccccc2)Oc2ccccc2)ccc1Nc1c2[nH]c3ccccc3c2nc2ccccc21 ZINC000001862777 561679951 /nfs/dbraw/zinc/67/99/51/561679951.db2.gz KOUXEZNGSRQALN-UHFFFAOYSA-N 0 0 586.588 9.300 1 5 KKBFRN O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccc2c(c1)OCO2 ZINC000013487953 561715347 /nfs/dbraw/zinc/71/53/47/561715347.db2.gz QCOMDRLLHOXCTP-MUUNZHRXSA-N 0 0 507.502 5.853 1 5 KKBFRN O=C(NCc1ccccc1)c1ccc(N2CCC3(CC(c4ccc(Cl)cc4)=NO3)CC2)c([N+](=O)[O-])c1 ZINC000015937338 561753421 /nfs/dbraw/zinc/75/34/21/561753421.db2.gz MUKYCLQLDVDBKE-UHFFFAOYSA-N 0 0 504.974 5.342 3 5 KKBFRN Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(NC3CCCCCCCCCCC3)c([N+](=O)[O-])c2)c1 ZINC000015937518 561753516 /nfs/dbraw/zinc/75/35/16/561753516.db2.gz UVNXNYJPJXPVCG-MHZLTWQESA-N 0 0 522.690 6.643 3 5 KKBFRN C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccc([N+](=O)[O-])cc2)CCCCC1 ZINC000026578411 561803291 /nfs/dbraw/zinc/80/32/91/561803291.db2.gz XPRDWAMLFOLCLZ-HKBQPEDESA-N 0 0 598.660 6.126 1 5 KKBFRN CCc1c(C)c2[nH]c1cc1nc(cc3[nH]c4c(c3C)CCc4c3nc(c2C=O)[C@@H](C)[C@@H]3CCC(=O)OC)C(=O)[C@@]1(C)CC ZINC000026664227 561810911 /nfs/dbraw/zinc/81/09/11/561810911.db2.gz NQAAXOVIODRHMY-LCMZLXKYSA-N 0 0 580.729 6.796 1 5 KKBFRN COCCc1cc2nc1ccc1[nH]c(cc1CCOC)c1cc(CCOC)c(ccc3[nH]c2cc3CCOC)n1 ZINC000026672512 561812863 /nfs/dbraw/zinc/81/28/63/561812863.db2.gz LOZOGLWXJGCFDX-UHFFFAOYSA-N 0 0 542.680 5.626 1 5 KKBFRN CCCc1cc2nc1ccc1[nH]c(cc1CCC)c1cc(CCC)c(n1)c(OC(C)=O)cc1[nH]c2cc1CCC ZINC000026674893 561813795 /nfs/dbraw/zinc/81/37/95/561813795.db2.gz DIXJBHYJSCGAQG-UHFFFAOYSA-N 0 0 536.720 8.605 1 5 KKBFRN Cc1cccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c1 ZINC000027110201 561841487 /nfs/dbraw/zinc/84/14/87/561841487.db2.gz SKRABOQNJBQZPB-KNTRCKAVSA-N 0 0 585.616 7.227 1 5 KKBFRN CO[C@H]1[C@@H](N(C)C(=O)c2ccc(Cl)cc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000027326075 561853586 /nfs/dbraw/zinc/85/35/86/561853586.db2.gz RHBWAFDCVFMIFK-PZFYLCKJSA-N 0 0 605.094 6.560 1 5 KKBFRN O=C(c1ccc(CC[C@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCC2=O)cc1)N1CCCC1 ZINC000027326279 561853749 /nfs/dbraw/zinc/85/37/49/561853749.db2.gz UJMPIKROEUYDEU-HHHXNRCGSA-N 0 0 541.604 5.027 1 5 KKBFRN O=C(c1ccc(CC[C@@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCCC2=O)cc1)N1CCCC1 ZINC000027327956 561854040 /nfs/dbraw/zinc/85/40/40/561854040.db2.gz OIQHRVDVWJFKNA-NDEPHWFRSA-N 0 0 555.631 5.417 1 5 KKBFRN COC(=O)[C@H](CCSC)NC(=O)c1ccc(NCc2cncn2Cc2ccc([N+](=O)[O-])cc2)cc1-c1ccccc1 ZINC000027519722 561863119 /nfs/dbraw/zinc/86/31/19/561863119.db2.gz VHRHEGSDFCFAHP-NDEPHWFRSA-N 0 0 573.675 5.143 1 5 KKBFRN O=C(c1c2ccc(O)cc2sc1-c1ccc(O)cc1)c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000028121741 561904554 /nfs/dbraw/zinc/90/45/54/561904554.db2.gz XCTXIPQIYWWWTJ-UHFFFAOYSA-N 0 0 551.624 6.445 1 5 KKBFRN O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2cccc(C(F)(F)F)c2)cc1 ZINC000028384389 561920791 /nfs/dbraw/zinc/92/07/91/561920791.db2.gz FULIAINSSHZWML-UHFFFAOYSA-N 0 0 521.524 6.761 1 5 KKBFRN COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)CC3)nc(N)c2cc1OC ZINC000028397648 561923280 /nfs/dbraw/zinc/92/32/80/561923280.db2.gz BQFSQFULCOIMJS-UHFFFAOYSA-N 0 0 605.720 5.714 1 5 KKBFRN CN1CCN([C@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 ZINC000028637981 561941967 /nfs/dbraw/zinc/94/19/67/561941967.db2.gz DUAAIGCHPGNKKS-RSDDLHSRSA-N 0 0 669.738 6.665 1 5 KKBFRN CCN1CCN([C@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 ZINC000028638186 561942044 /nfs/dbraw/zinc/94/20/44/561942044.db2.gz AQUIPSLQYBGNRM-IEPIZHBOSA-N 0 0 683.765 7.055 1 5 KKBFRN CCCN1CCN([C@@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 ZINC000028638427 561942179 /nfs/dbraw/zinc/94/21/79/561942179.db2.gz NMOVOVWKUWAIJQ-YHASELAHSA-N 0 0 697.792 7.445 1 5 KKBFRN CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@@]2(OCC)c1ccc(C)cc1 ZINC000028654257 561946281 /nfs/dbraw/zinc/94/62/81/561946281.db2.gz TVSWOSIKELBANT-WUFINQPMSA-N 0 0 620.511 7.114 1 5 KKBFRN Cc1c(Cc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c2cc(Br)ccc2n1C(=O)c1ccc(Br)cc1 ZINC000028760970 561958044 /nfs/dbraw/zinc/95/80/44/561958044.db2.gz YXWAHUDHQJAHQT-UHFFFAOYSA-N 0 0 611.315 7.786 1 5 KKBFRN COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)nc43)c2n1 ZINC000029057146 561995245 /nfs/dbraw/zinc/99/52/45/561995245.db2.gz VMWJQEBKLNRYPJ-UHFFFAOYSA-N 0 0 629.592 9.068 1 5 KKBFRN O=[N+]([O-])c1ccc(C[C@@H](CO)Nc2nc(Oc3ccc4c(c3)CCC4)nc3c2ncn3Cc2ccc(-c3ccccc3)cc2)cc1 ZINC000029048674 561993749 /nfs/dbraw/zinc/99/37/49/561993749.db2.gz MRCWFZGJIMNGOX-PMERELPUSA-N 0 0 612.690 6.746 1 5 KKBFRN COc1cc2c(cc1OCc1csc(C)n1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2 ZINC000029126046 561998301 /nfs/dbraw/zinc/99/83/01/561998301.db2.gz BWNZQDARZCNTGP-UHFFFAOYSA-N 0 0 518.551 5.932 1 5 KKBFRN C[N+]1(CCO[P@@](=O)([O-])OCCCCCC2CCCCCCCCCCCCCC2)CCOCC1 ZINC000029134594 562004215 /nfs/dbraw/zinc/00/42/15/562004215.db2.gz RLZOGXOIKVEBDH-UHFFFAOYSA-O 0 0 504.713 7.248 1 5 KKBFRN CCOC(=O)/C=C/C[C@@H]1CN(Sc2ccccc2[N+](=O)[O-])C[C@H](n2nc(C)c3c2nc2ccc(OC)cc2c3Cl)O1 ZINC000029571190 562035670 /nfs/dbraw/zinc/03/56/70/562035670.db2.gz UPDISUVQPKSYEW-SOBDKCRDSA-N 0 0 598.081 5.879 1 5 KKBFRN O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc([N+](=O)[O-])ccc1-2 ZINC000038804334 562072328 /nfs/dbraw/zinc/07/23/28/562072328.db2.gz HOQMFRXDGJEXPD-UHFFFAOYSA-N 0 0 500.386 5.374 1 5 KKBFRN Cn1cncc1[C@@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc(C(=O)OC(C)(C)C)cc1 ZINC000040873429 562081800 /nfs/dbraw/zinc/08/18/00/562081800.db2.gz VUVCBBFCFAFDDQ-SSEXGKCCSA-N 0 0 525.561 5.981 1 5 KKBFRN COc1cccc2c3c4c(cc5c3c(c(-c3c6c7c(cc8c(c7c7cccc(OC)c73)OCO8)CCN6)c12)NCC5)OCO4 ZINC000042802894 562087835 /nfs/dbraw/zinc/08/78/35/562087835.db2.gz OJNKDUUHVWZPHM-UHFFFAOYSA-N 0 0 584.628 7.377 1 5 in-vitro KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1Cl)C(C)(C)O2 ZINC000042804332 562088708 /nfs/dbraw/zinc/08/87/08/562088708.db2.gz BAULDRZOHIKRJS-KSMCQINMSA-N 0 0 604.486 6.990 1 5 KKBFRN O=c1c2cc(Br)cc(Br)c2nc2c3c(-c4ccc(Cl)cc4)csc3ncn12 ZINC000049757108 562675551 /nfs/dbraw/zinc/67/55/51/562675551.db2.gz ZXDYRHXYMXHKJX-UHFFFAOYSA-N 0 0 521.621 6.303 1 5 KKBFRN Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ccnc4ccc([N+](=O)[O-])cc43)c2)cc1 ZINC000049680309 562669195 /nfs/dbraw/zinc/66/91/95/562669195.db2.gz CWMPJFRIKZETON-UHFFFAOYSA-N 0 0 535.608 7.322 1 5 in-vitro KKBFRN COc1cc2ncc3c(N)nc(-c4cncc(Nc5ccccc5OCc5ccccc5)c4)cc3c2cc1OC ZINC000049694525 562669464 /nfs/dbraw/zinc/66/94/64/562669464.db2.gz ILENCXKPKNYBOS-UHFFFAOYSA-N 0 0 529.600 6.767 1 5 KKBFRN O=[N+]([O-])c1ccc([C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)O[C@@H]3C(c4ccc(Cl)cc4)=Nc4ccccc4N32)cc1 ZINC000049708471 562670970 /nfs/dbraw/zinc/67/09/70/562670970.db2.gz HWEMHNXMYAJNGD-OZNIXHKMSA-N 0 0 526.936 6.936 1 5 KKBFRN Cc1ccc(-c2cc(-c3ccccc3)nc3ncn4c(=O)c5cc(Br)cc(Br)c5nc4c23)cc1 ZINC000049757221 562675687 /nfs/dbraw/zinc/67/56/87/562675687.db2.gz XWZBSPTWPWGAEK-UHFFFAOYSA-N 0 0 572.260 6.958 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(c3ccccc3)CC2)c(C(=O)c2ccccc2)c1 ZINC000049780122 562681355 /nfs/dbraw/zinc/68/13/55/562681355.db2.gz YLBZUBWGEIKTEY-ACZFNNMPSA-N 0 0 731.809 8.240 1 5 KKBFRN O=C(Nc1ccc2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2c1 ZINC000049841298 562688237 /nfs/dbraw/zinc/68/82/37/562688237.db2.gz KAKCFYXVXZIVMB-UHFFFAOYSA-N 0 0 712.722 7.055 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1cccc(Br)c1)C(C)(C)O2 ZINC000049844770 562688590 /nfs/dbraw/zinc/68/85/90/562688590.db2.gz JZQWQDIPCWKGGQ-DYZNQRIRSA-N 0 0 656.529 7.016 1 5 KKBFRN CO[C@@H](COCCCCCCCCCCCCCCCCCCc1ccc(I)cc1)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000049937619 562694976 /nfs/dbraw/zinc/69/49/76/562694976.db2.gz ZJQFTNOCMVNWML-XIFFEERXSA-O 0 0 726.738 8.947 1 5 KKBFRN C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)NCCO)[C@H](CCC(=O)OC)[C@@H]3C ZINC000049952183 562695735 /nfs/dbraw/zinc/69/57/35/562695735.db2.gz VVHJUCWECWNANF-SQJMNOBHSA-N 0 0 667.807 6.001 1 5 KKBFRN CCc1ccccc1[C@@H]1CCN(Cc2cccnc2)[C@H](c2ccc(O)c(NCc3ccccn3)c2)[C@H]1[N+](=O)[O-] ZINC000053188889 562696400 /nfs/dbraw/zinc/69/64/00/562696400.db2.gz DWENWZDHCIOXEV-XTHXZNCLSA-N 0 0 523.637 5.733 1 5 KKBFRN CCc1ccccc1[C@@H]1CCN(Cc2cccnc2)[C@H](c2ccc(O)c(NCc3ccccc3)c2)[C@H]1[N+](=O)[O-] ZINC000053188985 562696414 /nfs/dbraw/zinc/69/64/14/562696414.db2.gz SEVYIMOAKYBWJS-YXQUNVLPSA-N 0 0 522.649 6.338 1 5 KKBFRN COC(=O)c1ccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccc([N+](=O)[O-])cc4)C3=O)cc2OC)cc1 ZINC000053230619 562696702 /nfs/dbraw/zinc/69/67/02/562696702.db2.gz PMOFUGPNDRLXEL-OYKKKHCWSA-N 0 0 534.546 5.206 1 5 KKBFRN CC[NH+](CC)C[C@H](O)COc1cc2oc3cc(O)c(CC=C(C)C)c(=O)c-3c([O-])c2c(CC=C(C)C)c1OC ZINC000053297954 562697476 /nfs/dbraw/zinc/69/74/76/562697476.db2.gz NTLXKILPMUNMSW-FQEVSTJZSA-N 0 0 539.669 5.465 1 5 KKBFRN O=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(C(F)(F)F)ccc4n3CCCO)n2)ccc1Cl ZINC000059784827 562702284 /nfs/dbraw/zinc/70/22/84/562702284.db2.gz LJKQCFCAYJHNCF-UHFFFAOYSA-N 0 0 525.940 5.777 3 5 KKBFRN O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(N2CCOCC2)c(C(F)(F)F)c1 ZINC000064539687 562707565 /nfs/dbraw/zinc/70/75/65/562707565.db2.gz NOBCQYOXRJUPLB-UHFFFAOYSA-N 0 0 552.556 6.610 1 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc5cc6ccccc6cc53)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000064549906 562708157 /nfs/dbraw/zinc/70/81/57/562708157.db2.gz JJIHQZVJVDQZTL-KIORWJHZSA-N 0 0 589.644 6.835 1 5 KKBFRN O=[N+]([O-])c1ccc(-c2nnc3n2Nc2c(c(-c4ccc(Br)cc4)nn2-c2ccccc2)C=N3)cc1 ZINC000066074297 562709763 /nfs/dbraw/zinc/70/97/63/562709763.db2.gz LXNIUKRTXJUAFY-UHFFFAOYSA-N 0 0 527.342 5.408 1 5 KKBFRN O=C1c2ccccc2[C@](OCCCCO)(c2ccc(Br)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000066128786 562712790 /nfs/dbraw/zinc/71/27/90/562712790.db2.gz RGEFVEQIUYNOMK-RUZDIDTESA-N 0 0 511.372 5.004 1 5 KKBFRN O=[N+]([O-])c1ccc2[nH]c(-c3ccc4nc(-c5cnc6ccc(Br)cc6c5)c(Nc5ccc(F)cc5)n4c3)nc2c1 ZINC000071330233 562719140 /nfs/dbraw/zinc/71/91/40/562719140.db2.gz WYRZOPDYJSTXKI-UHFFFAOYSA-N 0 0 594.404 7.646 1 5 KKBFRN CCOC(=O)/C=C/c1ccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2ccc(/C=C/C(=O)OCC)cc2)cc1 ZINC000072108752 562721494 /nfs/dbraw/zinc/72/14/94/562721494.db2.gz MIJYITJQDNUCKD-BEQMOXJMSA-N 0 0 553.575 6.178 1 5 KKBFRN CO[C@H]1C=C2[C@@H](CC[C@H](O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(=O)c4ccc([N+](=O)[O-])cc4)CC[C@@]3(C)[C@H]12 ZINC000072114025 562722574 /nfs/dbraw/zinc/72/25/74/562722574.db2.gz NNEMUGGPIKMKLT-UUDKRSAZSA-N 0 0 621.859 8.704 1 5 KKBFRN COc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)cc1 ZINC000072118987 562723735 /nfs/dbraw/zinc/72/37/35/562723735.db2.gz KOCCDPRSHIWREA-UHFFFAOYSA-N 0 0 642.703 7.384 1 5 KKBFRN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)CC1 ZINC000072119918 562723892 /nfs/dbraw/zinc/72/38/92/562723892.db2.gz HXLSMKUHFUVNEY-UHFFFAOYSA-N 0 0 656.064 8.389 1 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)CCc5ccccc5[N+](=O)[O-])cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000072123688 562724837 /nfs/dbraw/zinc/72/48/37/562724837.db2.gz YIFHCIBSISXHFE-FGOXNAHJSA-N 0 0 667.671 5.706 1 5 KKBFRN O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(-c2ccc(CO[C@H]3CCCCO3)cc2)c(C(F)(F)F)c1 ZINC000072176827 562731701 /nfs/dbraw/zinc/73/17/01/562731701.db2.gz ZKXJKHOTVJDSIM-LHEWISCISA-N 0 0 657.692 9.483 1 5 KKBFRN O=[N+]([O-])c1ncc(NC(P(=O)(Oc2ccccc2)Oc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)s1 ZINC000072182898 562732888 /nfs/dbraw/zinc/73/28/88/562732888.db2.gz ZCTIUWHYYNFRLF-UHFFFAOYSA-N 0 0 623.520 8.449 1 5 KKBFRN COC(=O)[C@@]12C[C@H]3COc4ccc5ccccc5c4[C@H]3N1[C@H](c1cccc([N+](=O)[O-])c1)c1[nH]c3ccccc3c1C2 ZINC000073199011 562735950 /nfs/dbraw/zinc/73/59/50/562735950.db2.gz VRANKXYVGLCPID-QVSIAHSOSA-N 0 0 545.595 6.242 1 5 KKBFRN CCOc1cc([C@H]2CC(c3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)ccc1O ZINC000082175081 562741600 /nfs/dbraw/zinc/74/16/00/562741600.db2.gz ONSAOTSFIQXERJ-HHHXNRCGSA-N 0 0 695.732 5.565 1 5 KKBFRN Cc1nc(NCCNc2ccnc3cc(Cl)ccc32)nc(-c2ccccc2[N+](=O)[O-])c1C(=O)OC(C)C ZINC000084586952 562743463 /nfs/dbraw/zinc/74/34/63/562743463.db2.gz ITADQXRCRATDCL-UHFFFAOYSA-N 0 0 520.977 5.651 1 5 KKBFRN COc1cc2c(c3oc4cc(C)ccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 ZINC000084615364 562744483 /nfs/dbraw/zinc/74/44/83/562744483.db2.gz VRVWUIMYYASGCX-KXVFYNJYSA-N 0 0 716.780 6.174 1 5 KKBFRN COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCCNc1ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c13)C(=O)OC2 ZINC000084709915 562750439 /nfs/dbraw/zinc/75/04/39/562750439.db2.gz FHGWDMFEZYHUHJ-GIJQJNRQSA-N 0 0 614.655 5.170 1 5 KKBFRN COc1ccc(-c2c3c(c(=O)oc4cc(O)c(OC)cc34)n3ccc4c(O)c(OC)c(OC)cc4c23)cc1OC ZINC000085994999 562753427 /nfs/dbraw/zinc/75/34/27/562753427.db2.gz LFQNCICNJDDNST-UHFFFAOYSA-N 0 0 543.528 5.473 1 5 KKBFRN O=C(CCC(=O)N1CCCC1)Nc1ccc(NC(=O)c2cccc3c(=O)c4cccc(C(=O)Nc5ccc(NC(=O)CCC(=O)N6CCCC6)cc5)c4[nH]c23)cc1 ZINC000095536768 562754095 /nfs/dbraw/zinc/75/40/95/562754095.db2.gz RCKRFZLNLGAMDB-UHFFFAOYSA-N 0 0 769.859 5.868 1 5 KKBFRN COc1cc(/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc(OC)c1OC ZINC000095537962 562754446 /nfs/dbraw/zinc/75/44/46/562754446.db2.gz XPGHMXHCFFNSCN-KCIZRZKISA-N 0 0 754.745 5.708 1 5 KKBFRN CCCCCCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCCCCCC ZINC000095537944 562754455 /nfs/dbraw/zinc/75/44/55/562754455.db2.gz JUGNWHXPPPKKAL-FQLXRVMXSA-N 0 0 775.878 5.518 1 5 KKBFRN COc1ccc(CNc2nc(NC[C@@H](C)O)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@@H](C)OC(=O)Nc4ccc([N+](=O)[O-])cc4)nc23)cc1OC ZINC000095547896 562758956 /nfs/dbraw/zinc/75/89/56/562758956.db2.gz SPKWYHYWJKTONC-FGZHOGPDSA-N 0 0 772.820 5.428 1 5 KKBFRN O=c1c2c(Nc3ccc(Cl)cc3)nn(-c3ccc([N+](=O)[O-])cc3)c2nc(Nc2ccccc2)n1-c1ccccc1 ZINC000095571962 562769290 /nfs/dbraw/zinc/76/92/90/562769290.db2.gz UEUYHEVQRNVATH-UHFFFAOYSA-N 0 0 549.978 6.620 1 5 KKBFRN Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(N2CCN(C)CC2)cc1Cl 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542.016 6.875 1 5 KKBFRN COc1cc(/C=C/C(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)O[C@H]2c2cc3ccccc3nc2Cl)cc(OC)c1OC ZINC000103173256 562814952 /nfs/dbraw/zinc/81/49/52/562814952.db2.gz XCTLUVILXNDQCJ-ISXPZDICSA-N 0 0 574.977 5.755 1 5 KKBFRN CCN(CC)C(=O)[C@@H]1CCCCN1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103173601 562814958 /nfs/dbraw/zinc/81/49/58/562814958.db2.gz ZTYNNCQHTMEQEA-QHCPKHFHSA-N 0 0 573.528 6.013 1 5 KKBFRN COc1cc(/C=C/C(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)O[C@@H]2c2cc3ccccc3nc2Cl)cc(OC)c1OC ZINC000103173258 562814966 /nfs/dbraw/zinc/81/49/66/562814966.db2.gz XCTLUVILXNDQCJ-ODNXPGINSA-N 0 0 574.977 5.755 1 5 KKBFRN O=C(/C=C/c1cccc(Cl)c1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1cc2ccccc2nc1Cl ZINC000103173775 562814970 /nfs/dbraw/zinc/81/49/70/562814970.db2.gz JUXYIFRHTVDEDG-PVBLUSGHSA-N 0 0 519.344 6.382 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(-c4ccc(Cl)cc4Cl)o3)C2)cc1OC ZINC000103179628 562815218 /nfs/dbraw/zinc/81/52/18/562815218.db2.gz 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RIGYYDBUJVIUEP-KKUPVABUSA-O 0 0 504.669 6.381 1 5 KKBFRN CO[C@H](CCOCCCCCCCCCCCCc1cccc([125I])c1)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000150623187 717154267 /nfs/dbraw/zinc/15/42/67/717154267.db2.gz OSMOSINLZUBKNG-UJCIESSUSA-O 0 0 654.604 6.996 1 5 KKBFRN CC(C)=CCc1c2c(c(O)c3c(=O)c4c5cc(O)c6c(c5oc4oc13)C=CC(C)(C)O6)CCC(C)(C)O2 ZINC000015206058 291911832 /nfs/dbraw/zinc/91/18/32/291911832.db2.gz IXYLLIPWMHYUJE-UHFFFAOYSA-N 0 0 502.563 6.900 1 5 biogenic,in-vitro KKBFRN COc1cc(O)c2c(c1)c(-c1c(OC)cc3cc4oc(C)cc(=O)c4c(OC)c3c1O)c1oc(C)cc(=O)c1c2OC ZINC000085550996 291971520 /nfs/dbraw/zinc/97/15/20/291971520.db2.gz LQQLPCZPXCJFRH-UHFFFAOYSA-N 0 0 570.550 5.935 1 5 endogenous,in-man KKBFRN O=S(=O)(c1ccc(Br)cc1)n1c2ccc(Br)cc2c2nc3ccccc3nc21 ZINC000001860789 561679776 /nfs/dbraw/zinc/67/97/76/561679776.db2.gz RRWBGGIOMXSDOP-UHFFFAOYSA-N 0 0 517.202 5.500 1 5 KKBFRN COc1ccc2c(c1)CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1[C@@H]2c1ccccc1Cl ZINC000003940272 561689174 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Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3ccccc3)C2)cc1 ZINC000005579443 561696815 /nfs/dbraw/zinc/69/68/15/561696815.db2.gz CHEUPGZLJYVLCW-MHZLTWQESA-N 0 0 540.601 5.696 1 5 KKBFRN CC(=O)O[C@H]1/C(=C/c2ccc([N+](=O)[O-])cc2)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000006041361 561702303 /nfs/dbraw/zinc/70/23/03/561702303.db2.gz LPQBBBAIRRNDKR-JEBAPFTOSA-N 0 0 507.627 6.414 1 5 KKBFRN CC(=C\C=C/C=C(C)/C=C\C=C(C)\C=C/C1=C(C)[C@@H](O)C(=O)CC1(C)C)/C=C\C=C(C)\C=C/C1=C(C)[C@@H](O)C(=O)CC1(C)C ZINC000008034836 561704189 /nfs/dbraw/zinc/70/41/89/561704189.db2.gz RQWOHGAQECLWCJ-KLDLSCFWSA-N 0 0 596.852 8.905 1 5 KKBFRN Cc1cccc(C)c1N(C(=O)c1ccccc1Cl)C(=O)[C@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000013471186 561713987 /nfs/dbraw/zinc/71/39/87/561713987.db2.gz LRWQOJYFZBJAOO-VWLOTQADSA-N 0 0 507.974 5.112 1 5 KKBFRN CCCCCC[C@@H]1C[C@@H]1CCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000015261740 561752970 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561791387 /nfs/dbraw/zinc/79/13/87/561791387.db2.gz OBIMMISNDPJVEJ-FQLXRVMXSA-N 0 0 509.558 5.284 1 5 KKBFRN C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)NCC1(c2ccccn2)CCCCC1 ZINC000026578164 561802766 /nfs/dbraw/zinc/80/27/66/561802766.db2.gz JCTVJEOJKGTAMS-PMERELPUSA-N 0 0 554.651 5.612 1 5 KKBFRN O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@]1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1 ZINC000026820389 561820988 /nfs/dbraw/zinc/82/09/88/561820988.db2.gz LNWYZIQXVVDVCR-YTTGMZPUSA-N 0 0 566.662 5.539 1 5 KKBFRN Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3csc(-c4ccc([N+](=O)[O-])cc4)n3)cc2C(=O)c2ccccc2)cc1 ZINC000026835407 561824090 /nfs/dbraw/zinc/82/40/90/561824090.db2.gz ZGYWPGJYSJGPSB-NBVRZTHBSA-N 0 0 602.672 7.091 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccccc2Br)c(C(=O)c2ccccc2)c1 ZINC000027184697 561842297 /nfs/dbraw/zinc/84/22/97/561842297.db2.gz CHNZATOFCIZBET-KNTRCKAVSA-N 0 0 650.485 7.681 1 5 KKBFRN CN(C)C(=O)c1ccc(CC[C@@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CSC2=O)cc1 ZINC000027323999 561853165 /nfs/dbraw/zinc/85/31/65/561853165.db2.gz PBZQLPZWMGBOKG-DEOSSOPVSA-N 0 0 533.606 5.039 1 5 KKBFRN O=C(c1ccc(CC[C@@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCC2=O)cc1)N1CCCC1 ZINC000027326274 561853699 /nfs/dbraw/zinc/85/36/99/561853699.db2.gz UJMPIKROEUYDEU-MHZLTWQESA-N 0 0 541.604 5.027 1 5 KKBFRN CCCCC/C=C\C/C=C\CCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000027867486 561887851 /nfs/dbraw/zinc/88/78/51/561887851.db2.gz ICPPVEDRGDADTQ-IZZMTCJOSA-O 0 0 548.722 6.588 1 5 KKBFRN CO[C@@H](COCCCCCCCCCCCCCCCCc1ccccc1)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000028233517 561909334 /nfs/dbraw/zinc/90/93/34/561909334.db2.gz VMKWZGNEDPCNDQ-HKBQPEDESA-O 0 0 572.788 7.562 1 5 KKBFRN C[N+](C)(C)CCO[P@](=O)([O-])OCCCCCCCCCCCCc1ccc(I)cc1 ZINC000028572544 561940220 /nfs/dbraw/zinc/94/02/20/561940220.db2.gz XTDZDZDPLJPWGO-UHFFFAOYSA-O 0 0 554.470 6.575 1 5 KKBFRN N[C@@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccc(F)cc1 ZINC000028638746 561942316 /nfs/dbraw/zinc/94/23/16/561942316.db2.gz WPZRVXGCRVIMRZ-PMVKFFBRSA-N 0 0 604.594 6.515 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(CCO)CC2)c(C(=O)c2ccccc2)c1 ZINC000028638582 561942328 /nfs/dbraw/zinc/94/23/28/561942328.db2.gz VVHZTWMJYJIODF-FRPUQLTBSA-N 0 0 699.764 6.027 1 5 KKBFRN CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@]2(OCC)c1ccc(Cl)cc1 ZINC000028654237 561946273 /nfs/dbraw/zinc/94/62/73/561946273.db2.gz VSZYKQUIMOZYPE-KAYWLYCHSA-N 0 0 640.929 7.459 1 5 KKBFRN CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@@]2(OCC)c1ccc(Cl)cc1 ZINC000028654234 561946280 /nfs/dbraw/zinc/94/62/80/561946280.db2.gz VSZYKQUIMOZYPE-SVBPBHIXSA-N 0 0 640.929 7.459 1 5 KKBFRN COc1ccc2c(c1)c(Cc1nc(-c3ccc([N+](=O)[O-])cc3)cs1)c(C)n2C(=O)c1ccc(Br)cc1 ZINC000028762025 561958317 /nfs/dbraw/zinc/95/83/17/561958317.db2.gz TYBRBICVEBVROP-UHFFFAOYSA-N 0 0 562.445 7.032 1 5 KKBFRN COc1ccc2c(c1)c(-c1c3cc(OC)ccc3c3c4c(cc5c3c1NCC5)OCO4)c1c3c(cc4c(c23)OCO4)CCN1 ZINC000028969834 561985768 /nfs/dbraw/zinc/98/57/68/561985768.db2.gz ORORFDPGSXPOAI-UHFFFAOYSA-N 0 0 584.628 7.377 1 5 KKBFRN C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)OC)c(CCC(=O)OC)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC ZINC000029130628 562002741 /nfs/dbraw/zinc/00/27/41/562002741.db2.gz KAMMMQZZCHKHEB-KWLHKINFSA-N 0 0 732.834 6.615 1 5 KKBFRN C[N+](C)(C)[C@H]1CCCC[C@@H]1O[P@](=O)([O-])OCCCCC=C1CCCCCCCCCCCCCC1 ZINC000029134527 562004235 /nfs/dbraw/zinc/00/42/35/562004235.db2.gz CJTUODYFTBTESB-VMPREFPWSA-O 0 0 514.752 8.709 1 5 KKBFRN O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc(C(=O)N2CCc3ccccc3C2)cs1)c1cccc2ccccc21 ZINC000029229666 562009108 /nfs/dbraw/zinc/00/91/08/562009108.db2.gz INTSHLCZQVTJSM-NDEPHWFRSA-N 0 0 562.651 6.117 1 5 KKBFRN CCCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O ZINC000029309673 562011945 /nfs/dbraw/zinc/01/19/45/562011945.db2.gz XIKCRRWSJXYZMA-DBGXEVAWSA-N 0 0 643.831 6.942 1 5 KKBFRN CC[C@@H](c1ccc(O)cc1)[C@H](CSCCCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029393961 562018181 /nfs/dbraw/zinc/01/81/81/562018181.db2.gz FGQOCEAKCJKFRT-XZOQPEGZSA-N 0 0 522.627 6.445 1 5 KKBFRN CC[C@@H](c1ccc(O)cc1)[C@H](CSCCCCCCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029398399 562019278 /nfs/dbraw/zinc/01/92/78/562019278.db2.gz CQMHPRSNJHHVCH-IZZNHLLZSA-N 0 0 564.708 7.615 1 5 KKBFRN Cc1cc(C)cc(-c2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@H]2CCc3ccccc3N2)c1 ZINC000029474912 562026277 /nfs/dbraw/zinc/02/62/77/562026277.db2.gz ODWOJZHGPJBERQ-HXUWFJFHSA-N 0 0 503.986 6.569 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)[C@@H](O)[C@@H](OC(=O)c1ccccc1)C(C)(C)O2 ZINC000034621223 562039213 /nfs/dbraw/zinc/03/92/13/562039213.db2.gz AQDIMYDOCNUYGY-FQLXRVMXSA-N 0 0 509.558 5.284 1 5 KKBFRN Cc1ccc(CNC(=O)c2cc(-c3ccccc3C)n(C[C@@H]3CC(c4cccc([N+](=O)[O-])c4)=NO3)n2)cc1 ZINC000036387280 562060227 /nfs/dbraw/zinc/06/02/27/562060227.db2.gz NKEHZHSULSHWKU-DEOSSOPVSA-N 0 0 509.566 5.198 3 5 KKBFRN COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000038146136 562064856 /nfs/dbraw/zinc/06/48/56/562064856.db2.gz UUTLJWSYPPROPU-JYFHCDHNSA-N 0 0 545.567 5.386 3 5 KKBFRN COc1cccc2c(-c3ccc4c(c3OCc3ccc([N+](=O)[O-])cc3)[C@@H](C)[NH2+][C@H](C)C4)c(C)cc(OC)c12 ZINC000038972426 562072529 /nfs/dbraw/zinc/07/25/29/562072529.db2.gz XFNODTTZVPTIHU-WOJBJXKFSA-N 0 0 512.606 6.915 1 5 KKBFRN O=C(OCc1cccc(C(F)(F)F)c1)c1cc(C(=O)OCc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1 ZINC000044404653 562656503 /nfs/dbraw/zinc/65/65/03/562656503.db2.gz IMCKXZOKVGGHGO-UHFFFAOYSA-N 0 0 527.373 6.346 1 5 KKBFRN Cc1ccn2c(c1)nc(-c1ccccc1OC(=O)c1ccc(C)c([N+](=O)[O-])c1)c2NC(C)(C)CC(C)(C)C ZINC000045366708 562662123 /nfs/dbraw/zinc/66/21/23/562662123.db2.gz SGXALDWGNKFRQZ-UHFFFAOYSA-N 0 0 514.626 7.372 1 5 KKBFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OCC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000049126205 562664808 /nfs/dbraw/zinc/66/48/08/562664808.db2.gz YPFDGVBHVPSTMI-MGGWKRBGSA-N 0 0 508.615 5.542 1 5 KKBFRN COc1ccc(C[N@H+](C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5cc(SC)ccc5[nH]c34)cc2)cc1OC ZINC000049711054 562671930 /nfs/dbraw/zinc/67/19/30/562671930.db2.gz VCSLXQZJQUMVQP-UHFFFAOYSA-N 0 0 583.710 6.184 1 5 KKBFRN Cc1ccc(-c2cc(Cc3ccco3)c3c(ncn4c(=O)c5cc(Br)cc(Br)c5nc34)n2)cc1 ZINC000049756206 562674886 /nfs/dbraw/zinc/67/48/86/562674886.db2.gz AEXHJXNUHHOMRY-UHFFFAOYSA-N 0 0 576.248 6.475 1 5 KKBFRN CCCN(c1ccc(C(F)(F)F)cc1[N+](=O)[O-])S(=O)(=O)[C@H](c1ccccc1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000049777373 562679942 /nfs/dbraw/zinc/67/99/42/562679942.db2.gz ONXILTINTKXFLA-JOCHJYFZSA-N 0 0 591.486 6.876 1 5 KKBFRN C=Cc1c(C)c2cc3nc(c(C(=O)C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000049832969 562687359 /nfs/dbraw/zinc/68/73/59/562687359.db2.gz CCVDEFXTCMRJQH-CVDCTZTESA-N 0 0 652.748 6.706 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(C)(C)O2 ZINC000049841314 562688232 /nfs/dbraw/zinc/68/82/32/562688232.db2.gz LOPSNNFYIWKINC-DYZNQRIRSA-N 0 0 645.630 7.273 1 5 KKBFRN O=C(N[C@H](CC1CCCCC1)C(=O)N[C@H]1CCCc2ccccc21)c1ccc(O)c(-c2cccc([N+](=O)[O-])c2)c1 ZINC000049917661 562693746 /nfs/dbraw/zinc/69/37/46/562693746.db2.gz HNXPMVTZVVNAOQ-URLMMPGGSA-N 0 0 541.648 6.230 1 5 KKBFRN CCNc1cc([C@@H]2[C@@H]([N+](=O)[O-])[C@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O ZINC000053006773 562696058 /nfs/dbraw/zinc/69/60/58/562696058.db2.gz FALCCXCXZLBQKI-AMDXRBSFSA-N 0 0 511.420 5.358 1 5 KKBFRN C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)NCCO)[C@H](CCC(=O)OC)[C@H]3C ZINC000058528161 562698649 /nfs/dbraw/zinc/69/86/49/562698649.db2.gz VVHJUCWECWNANF-PXDATVDWSA-N 0 0 667.807 6.001 1 5 KKBFRN COc1cc2c(c3c1/c(=N\N=c1\c4ccccc4n(C)c4c5c(cc(OC)c41)OC(C)(C)C=C5)c1ccccc1n3C)C=CC(C)(C)O2 ZINC000058603996 562700929 /nfs/dbraw/zinc/70/09/29/562700929.db2.gz PRAMTGQWVINORJ-FOXLNIFNSA-N 0 0 638.768 7.779 1 5 KKBFRN COC(=O)c1cc2cc(C(c3c(C)n(C)c4ccccc43)c3c(C)n(C)c4ccccc43)c3ccccc3c2oc1=O ZINC000064527589 562707023 /nfs/dbraw/zinc/70/70/23/562707023.db2.gz WBTBCSZRRILPDT-UHFFFAOYSA-N 0 0 554.646 7.513 1 5 KKBFRN O=[N+]([O-])c1cn(C[C@H](OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)c(Br)n1 ZINC000066078645 562710474 /nfs/dbraw/zinc/71/04/74/562710474.db2.gz GBWHEWOPYHFWNC-INIZCTEOSA-N 0 0 505.583 6.472 1 5 KKBFRN CC(=O)N(C1=NN(C(C)=O)[C@H](c2cc3cccc(Cl)c3nc2Cl)S1)c1ccc([N+](=O)[O-])cc1 ZINC000072109741 562721594 /nfs/dbraw/zinc/72/15/94/562721594.db2.gz QNPSSOOJGVHWIZ-FQEVSTJZSA-N 0 0 504.355 5.368 1 5 KKBFRN CN(CCc1ccccc1)C(=O)c1cccc(NC(=O)Cc2cccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)c2)c1 ZINC000072127052 562725696 /nfs/dbraw/zinc/72/56/96/562725696.db2.gz APTOKGRVGSUEBG-GDLZYMKVSA-N 0 0 683.787 5.130 3 5 KKBFRN CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)cc2)cc1 ZINC000072127713 562725842 /nfs/dbraw/zinc/72/58/42/562725842.db2.gz ZWSBPBRSSRUOLU-UHFFFAOYSA-N 0 0 669.760 5.088 3 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cc5c6ccccc6ccc5c5ccccc35)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000072149346 562730054 /nfs/dbraw/zinc/73/00/54/562730054.db2.gz PEMLOAZIEHNPRT-GXAKXRHMSA-N 0 0 639.704 7.989 1 5 KKBFRN CC1(C)C=Cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Oc4c(Cl)cccc4[N+](=O)[O-])cc3)ccc2O1 ZINC000072179847 562732411 /nfs/dbraw/zinc/73/24/11/562732411.db2.gz PXRRHFRNDPELSJ-UHFFFAOYSA-N 0 0 591.085 7.616 1 5 KKBFRN O=[N+]([O-])c1cccc(/C=C/S(=O)(=O)Nc2cccc(OCc3cn(Cc4cc5ccccc5s4)nn3)c2)c1 ZINC000072180302 562732481 /nfs/dbraw/zinc/73/24/81/562732481.db2.gz NXUZMZIQPVULLH-VAWYXSNFSA-N 0 0 547.618 5.441 1 5 KKBFRN CC1(C)C=Cc2cc(CN(C3CCCCC3)S(=O)(=O)c3ccc(Oc4c(Cl)cccc4[N+](=O)[O-])cc3)ccc2O1 ZINC000072182391 562732861 /nfs/dbraw/zinc/73/28/61/562732861.db2.gz GGTUMNAGHJPBQS-UHFFFAOYSA-N 0 0 583.106 7.748 1 5 KKBFRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](c3ccccc3)C2)cc1 ZINC000073369070 562738312 /nfs/dbraw/zinc/73/83/12/562738312.db2.gz GJOJIEJJEVLOQP-AREMUKBSSA-N 0 0 602.585 5.876 1 5 KKBFRN O=C(c1ccccc1)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000082158401 562741141 /nfs/dbraw/zinc/74/11/41/562741141.db2.gz KWYIAONPFWRGGF-GDLZYMKVSA-N 0 0 531.547 6.578 1 5 KKBFRN COc1ccc([C@@H]2CC(c3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000082174843 562741533 /nfs/dbraw/zinc/74/15/33/562741533.db2.gz HEUQOYKOPJDDCA-NDEPHWFRSA-N 0 0 665.706 5.469 1 5 KKBFRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[C@@H](c3ccccc3)C2)cc1 ZINC000082186040 562742347 /nfs/dbraw/zinc/74/23/47/562742347.db2.gz RFTVRRQJUSNBAK-HHHXNRCGSA-N 0 0 635.680 5.461 1 5 KKBFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cccc6c(=O)c7ccccc7[nH]c56)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000082196835 562742797 /nfs/dbraw/zinc/74/27/97/562742797.db2.gz RTQXQLKHWVEXNQ-WCNVUWMOSA-N 0 0 607.879 10.248 1 5 KKBFRN CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)/C=C/c4ccc(Cl)c([N+](=O)[O-])c4)CC3=CC[C@]12O ZINC000084671184 562748502 /nfs/dbraw/zinc/74/85/02/562748502.db2.gz BJPXAQPSCYXWCF-LXNLMVBASA-N 0 0 700.225 5.810 1 5 KKBFRN COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000084741751 562752215 /nfs/dbraw/zinc/75/22/15/562752215.db2.gz HHVWEFKQNTYHKX-WAYWQWQTSA-N 0 0 551.577 5.427 1 5 KKBFRN CCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C(C)C)c1 ZINC000084759356 562752885 /nfs/dbraw/zinc/75/28/85/562752885.db2.gz ZHOVWTSEVREKLM-UHFFFAOYSA-N 0 0 532.637 6.815 1 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)c5cc(NC(=O)c6cc([N+](=O)[O-])cn6C)cn5C)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000095541894 562756377 /nfs/dbraw/zinc/75/63/77/562756377.db2.gz DLZMTAUCCZKICH-RAROJLCTSA-N 0 0 764.748 5.316 1 5 KKBFRN CCCC[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)CCCC ZINC000095542080 562756521 /nfs/dbraw/zinc/75/65/21/562756521.db2.gz KVAYGODBHUQGIV-NSIYGSDQSA-N 0 0 775.878 5.515 1 5 KKBFRN CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000095567262 562765624 /nfs/dbraw/zinc/76/56/24/562765624.db2.gz QYWVXAUSHZXULJ-TWLDFKIOSA-N 0 0 555.631 5.956 3 5 KKBFRN COc1cc2cccnc2c(N[C@@H](C)CCCN[C@@H](c2nnnn2C(C)(C)C)c2cccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)c2)c1 ZINC000095591326 562775536 /nfs/dbraw/zinc/77/55/36/562775536.db2.gz CSFKMVHCMLIAMJ-WMVDTGQWSA-N 0 0 670.775 5.027 1 5 KKBFRN O=C(Nc1cc(Br)ccc1N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)c1cc2ccccc2o/c1=N\c1ccccc1 ZINC000095604705 562781147 /nfs/dbraw/zinc/78/11/47/562781147.db2.gz YUAPDQNIVYYBPE-JCUPVDEDSA-N 0 0 652.505 6.551 1 5 KKBFRN CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)NCC/C=C\CCNC5=O)cc2)CC1 ZINC000096172331 562791323 /nfs/dbraw/zinc/79/13/23/562791323.db2.gz JFTKGZRCDQJJDR-IHWYPQMZSA-N 0 0 768.937 6.121 1 5 KKBFRN C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12 ZINC000096272246 562794046 /nfs/dbraw/zinc/79/40/46/562794046.db2.gz XFYILCZWJPXUMJ-MKSFZIRSSA-N 0 0 694.737 6.577 1 5 KKBFRN CC(=O)Oc1c(C2=NN(C(C)=O)[C@H](c3ccccc3[N+](=O)[O-])O2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c21 ZINC000098082119 562805220 /nfs/dbraw/zinc/80/52/20/562805220.db2.gz RISBMRQNJJWWEB-PMERELPUSA-N 0 0 579.594 6.098 1 5 KKBFRN O=C(c1ccccc1)N1CCN(c2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccccc3[N+](=O)[O-])s2)CC1 ZINC000098082539 562805271 /nfs/dbraw/zinc/80/52/71/562805271.db2.gz QFNBEZUKTINKBE-UHFFFAOYSA-N 0 0 614.687 6.047 1 5 KKBFRN COc1cc([C@H]2CC(c3ccc(Br)cc3)=NN2C(C)=O)ccc1OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 ZINC000098082586 562805327 /nfs/dbraw/zinc/80/53/27/562805327.db2.gz OYVMVWTTYWDUAM-AREMUKBSSA-N 0 0 605.449 5.282 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2cccc([N+](=O)[O-])c2)N=C(SCc2cccc(Cl)c2)N1 ZINC000102254573 562813043 /nfs/dbraw/zinc/81/30/43/562813043.db2.gz OMISNKSCFWJCJB-HSZRJFAPSA-N 0 0 537.985 6.003 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(SC)cc3)C2)cc1 ZINC000103171701 562814864 /nfs/dbraw/zinc/81/48/64/562814864.db2.gz PUQBEZLNMTUWRI-RUZDIDTESA-N 0 0 502.621 6.805 1 5 KKBFRN CSc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000103171718 562814868 /nfs/dbraw/zinc/81/48/68/562814868.db2.gz JNKMLTCHOMKUDP-XMMPIXPASA-N 0 0 507.040 7.449 1 5 KKBFRN O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@H]1c1ccc(O)cc1 ZINC000103174934 562815055 /nfs/dbraw/zinc/81/50/55/562815055.db2.gz XSWFBTVKGSYBNI-NDEPHWFRSA-N 0 0 553.578 6.273 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(-c4ccc(F)c(Cl)c4)o3)C2)cc1OC ZINC000103179632 562815221 /nfs/dbraw/zinc/81/52/21/562815221.db2.gz OEUBFAOUJWRYHM-RUZDIDTESA-N 0 0 605.047 8.144 1 5 KKBFRN Cc1nnsc1C(=O)N(c1ccc(C)c(Cl)c1)[C@@H](C(=O)NC1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000103200993 562816068 /nfs/dbraw/zinc/81/60/68/562816068.db2.gz JXYFUPSBJSTBFL-JOCHJYFZSA-N 0 0 528.034 5.554 1 5 KKBFRN Cc1nnsc1C(=O)N(c1ccc(C)c(Cl)c1)[C@H](C(=O)NC1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000103200990 562816071 /nfs/dbraw/zinc/81/60/71/562816071.db2.gz JXYFUPSBJSTBFL-QFIPXVFZSA-N 0 0 528.034 5.554 1 5 KKBFRN COc1ccccc1[C@H]1CC(c2cc3cc(O)ccc3o2)=NN1C(=O)Cn1c2ccccc2c2nc3ccccc3nc21 ZINC000103209216 562816605 /nfs/dbraw/zinc/81/66/05/562816605.db2.gz VWPKWMJBLKOELF-MUUNZHRXSA-N 0 0 567.605 6.576 1 5 KKBFRN O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@@H]1/C=C/c1ccccc1 ZINC000103212801 562816782 /nfs/dbraw/zinc/81/67/82/562816782.db2.gz DLTPKMAUYHGURN-ZXYASIKESA-N 0 0 563.617 6.908 1 5 KKBFRN COc1ccc([C@H]2S/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)N2NC(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000103217182 562817210 /nfs/dbraw/zinc/81/72/10/562817210.db2.gz DKUYJXVSQRAVNE-ZHGFHMGHSA-N 0 0 537.597 6.231 1 5 KKBFRN Cc1nnsc1C(=O)N(c1ccc(C)c(F)c1)[C@@H](C(=O)NC1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000103218379 562817273 /nfs/dbraw/zinc/81/72/73/562817273.db2.gz PKQDGQWPRZIMEX-JOCHJYFZSA-N 0 0 511.579 5.039 1 5 KKBFRN O=C(Cn1cc(-c2cc3ccccc3c3ccccc23)nn1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 ZINC000103226835 562817896 /nfs/dbraw/zinc/81/78/96/562817896.db2.gz TZLIBXDHFBWJRI-UHFFFAOYSA-N 0 0 552.581 8.100 1 5 KKBFRN Cc1cc(C)c(Oc2ccc([N+](=O)[O-])c(NC3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)c2)c(C)c1 ZINC000103230426 562818185 /nfs/dbraw/zinc/81/81/85/562818185.db2.gz NNDAKTBKYXTYFI-UHFFFAOYSA-N 0 0 523.655 5.792 1 5 KKBFRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1 ZINC000103244261 562819710 /nfs/dbraw/zinc/81/97/10/562819710.db2.gz NVSJKDLLJBCKCI-VGOFMYFVSA-N 0 0 524.499 5.228 1 5 KKBFRN CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000114059772 562827478 /nfs/dbraw/zinc/82/74/78/562827478.db2.gz ZOVNFSBFWVNYKG-QHCPKHFHSA-N 0 0 591.505 5.486 1 5 KKBFRN O=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](c2ccco2)[C@@](C2=NCCN2Cc2ccc(Cl)nc2)([N+](=O)[O-])[C@H]1c1ccco1 ZINC000150583932 562845683 /nfs/dbraw/zinc/84/56/83/562845683.db2.gz AUFKHTXWCJYMTH-NSROOHRNSA-N 0 0 665.494 5.001 1 5 KKBFRN O=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](c2ccco2)[C@@](C2=NCCN2Cc2ccc(Cl)nc2)([N+](=O)[O-])[C@@H]1c1ccco1 ZINC000150588833 562846056 /nfs/dbraw/zinc/84/60/56/562846056.db2.gz AUFKHTXWCJYMTH-AHKAMDFCSA-N 0 0 665.494 5.001 1 5 KKBFRN CC1=CC[C@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@@H]1[C@](C)(O)CC[C@@H]2OC(C)(C)[C@@H](OC(=O)c3ccccc3[N+](=O)[O-])CC[C@]21C ZINC000150606146 562847850 /nfs/dbraw/zinc/84/78/50/562847850.db2.gz KEUKSSSJWLDYDQ-JHIUZEOPSA-N 0 0 625.847 7.795 1 5 KKBFRN COC(=O)C1=C(C(=O)Nc2cccnc2Cl)N(c2ccc(OC)cc2[N+](=O)[O-])C(c2ccc(C)cc2)=C[C@@H]1c1ccc(OC)cc1OC ZINC000150610536 562848355 /nfs/dbraw/zinc/84/83/55/562848355.db2.gz OCTDARMVCSNXNY-RUZDIDTESA-N 0 0 671.106 6.688 1 5 KKBFRN Oc1cccc(-c2c3ccc(n3)c(-c3cccc(O)c3)c3ccc([nH]3)c(-c3cccc(O)c3)c3nc(c(-c4cccc(O)c4)c4ccc2[nH]4)CC3)c1 ZINC000150615991 562848803 /nfs/dbraw/zinc/84/88/03/562848803.db2.gz KSXLETNRCMCRAQ-UHFFFAOYSA-N 0 0 680.764 9.868 1 5 in-man KKBFRN CC1(C)CCC(C[NH+]2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc(N)nc4)c3)CC2)=C(c2ccc(Cl)cc2)C1 ZINC000165241607 562849922 /nfs/dbraw/zinc/84/99/22/562849922.db2.gz DDXDYVPPATUKQR-UHFFFAOYSA-N 0 0 844.435 7.761 1 5 KKBFRN C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)OCCC)c(CCC(=O)OCCO)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@@H]1C(=O)OC ZINC000169292456 562852027 /nfs/dbraw/zinc/85/20/27/562852027.db2.gz LHXFPSQJODNWEW-RHKHYPKJSA-N 0 0 790.914 6.758 1 5 in-man KKBFRN COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169298650 562852678 /nfs/dbraw/zinc/85/26/78/562852678.db2.gz HXMKDDKWRMCIPU-KMYPOQQFSA-N 0 0 561.594 5.313 1 5 KKBFRN CCOC(=O)c1cn(CC(F)(F)F)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O ZINC000169307953 562853951 /nfs/dbraw/zinc/85/39/51/562853951.db2.gz LNPKNQJBHUYXLN-UHFFFAOYSA-N 0 0 539.460 6.296 1 5 KKBFRN O=C(Nc1ccc(F)cc1)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1ccc(F)cc1 ZINC000169312900 562855509 /nfs/dbraw/zinc/85/55/09/562855509.db2.gz PNDOUDZSHFYCRA-UHFFFAOYSA-N 0 0 539.498 6.230 1 5 KKBFRN COc1cc(OC)c([C@H](c2ccccc2)c2c(O)c(OC)c3oc4c(OC)c5c(c(OC)c4c(=O)c3c2O)OCO5)cc1OC ZINC000169352649 562863143 /nfs/dbraw/zinc/86/31/43/562863143.db2.gz XBEXTEAEAPQHDV-FQEVSTJZSA-N 0 0 618.591 5.318 1 5 KKBFRN CCCCCCn1c(=O)c2c(C)c3cc4nc(cc5[nH]c(cc6nc(c(c2[nH]3)c1=O)[C@@H](CCC(=O)OC)[C@@H]6C)c(C)c5CC)[C@@]1(C)C4=CC=C(C(=O)OC)[C@H]1C(=O)OC ZINC000169359396 562864064 /nfs/dbraw/zinc/86/40/64/562864064.db2.gz FDAMJIJYCHKVAL-FIDODZLVSA-N 0 0 803.957 7.271 1 5 KKBFRN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2csc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)n2)cc1[N+](=O)[O-] ZINC000169709944 562870462 /nfs/dbraw/zinc/87/04/62/562870462.db2.gz QJVNJCPKZBCJKQ-AREMUKBSSA-N 0 0 843.051 7.119 1 5 KKBFRN Cc1ccc2nc3ccccc3c([C@@H]3[C@@H]4C(=O)N(c5ccc(Br)cc5Cl)C(=O)[C@@H]4ON3[C@@H](C(N)=O)c3ccccc3)c2c1 ZINC000195413599 562871842 /nfs/dbraw/zinc/87/18/42/562871842.db2.gz PNFNACFQVJUTPG-MIPYOGIXSA-N 0 0 655.936 6.185 1 5 KKBFRN CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(/C=C/c4ccc([N+](=O)[O-])cc4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1 ZINC000197390695 562872592 /nfs/dbraw/zinc/87/25/92/562872592.db2.gz WDUNQDSGLQZLCS-VOTSOKGWSA-N 0 0 702.838 5.054 1 5 KKBFRN CSc1ccc(-c2ccc(Cn3ccc4cc(C(=O)N[C@@H](C)c5ccc([N+](=O)[O-])cc5)ccc43)cc2)cc1 ZINC000198564999 562872784 /nfs/dbraw/zinc/87/27/84/562872784.db2.gz CITMAWXHLGVRLL-NRFANRHFSA-N 0 0 521.642 7.478 1 5 KKBFRN Cc1ccc(N2C(=O)[C@H](CCCNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000213955293 562877262 /nfs/dbraw/zinc/87/72/62/562877262.db2.gz GRXIWANCLZBVCX-DNQXCXABSA-N 0 0 563.554 5.265 1 5 KKBFRN COc1cc(C(=O)Nc2nnc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)s2)cc(OC)c1OC ZINC000299833646 562886224 /nfs/dbraw/zinc/88/62/24/562886224.db2.gz VJRAQVRWIUGSBX-UHFFFAOYSA-N 0 0 553.509 5.092 1 5 KKBFRN O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)C[C@H]3c3ccc(Cl)cc3)nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 ZINC000299840209 562888451 /nfs/dbraw/zinc/88/84/51/562888451.db2.gz VXYJRLSBNZTHPV-MHZLTWQESA-N 0 0 667.111 7.377 1 5 KKBFRN O=[N+]([O-])c1ccc([C@H]2CC(c3ccccc3)=NN2C(=S)Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)cc1 ZINC000299840473 562888565 /nfs/dbraw/zinc/88/85/65/562888565.db2.gz XGFUPPFLSVGZKU-HHHXNRCGSA-N 0 0 623.649 7.093 1 5 KKBFRN O=C(c1ccc(OCCN2CCOCC2)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000299857859 562892317 /nfs/dbraw/zinc/89/23/17/562892317.db2.gz DEJONHSBCOJCNX-YCNHBXJWSA-N 0 0 618.690 5.081 1 5 KKBFRN CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1cn(-c2ccc(Br)cc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000299865069 562894296 /nfs/dbraw/zinc/89/42/96/562894296.db2.gz SOSJNHGLJNDCDG-VWLOTQADSA-N 0 0 544.409 6.298 1 5 KKBFRN COc1cc2nc(C)n(-c3ccccc3Cn3cc(-c4cc5ccccc5c5ccccc45)nn3)c(=O)c2cc1OC ZINC000299868235 562895034 /nfs/dbraw/zinc/89/50/34/562895034.db2.gz ZJSINBIIIHCHCX-UHFFFAOYSA-N 0 0 553.622 6.325 1 5 KKBFRN C=c1c2cc3[nH]c(cc4nc(cc5[nH]c(c6c(n2)c1c(=O)n(OC)c6=O)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4=CC=C1C=Cc2ccccc2N1C)c(C)c3CC ZINC000377841310 562896300 /nfs/dbraw/zinc/89/63/00/562896300.db2.gz KYZFJDYMNYRNJC-LUYQXNSSSA-N 0 0 748.884 5.571 1 5 KKBFRN O=c1c2ccccc2[nH]c2c(-c3c4ccccc4[nH]c3-c3ccc(Br)cc3)c3ccccc3n21 ZINC000473084574 562896904 /nfs/dbraw/zinc/89/69/04/562896904.db2.gz RVEAYOADNPODPC-UHFFFAOYSA-N 0 0 504.387 7.512 1 5 KKBFRN O=[N+]([O-])c1cc(S(=O)(=O)N(c2ccccc2)c2ccnc3ccc(-c4ccc(O)cc4)cc32)ccc1C(F)(F)F ZINC000473090787 562897599 /nfs/dbraw/zinc/89/75/99/562897599.db2.gz PGCABPCUQLRAIA-UHFFFAOYSA-N 0 0 565.529 7.061 1 5 KKBFRN CC1(C)CC[C@]2(C(=O)OCc3cccc([N+](=O)[O-])c3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000473148683 562901472 /nfs/dbraw/zinc/90/14/72/562901472.db2.gz GYXWKJCOXBWLLF-STGMVKKESA-N 0 0 607.832 7.773 1 5 KKBFRN CCCCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4cc([N+](=O)[O-])ccc43)cc2)cc1 ZINC000653771394 562911802 /nfs/dbraw/zinc/91/18/02/562911802.db2.gz NHRYAUIHXXBSEU-UHFFFAOYSA-N 0 0 505.578 7.448 1 5 KKBFRN COc1cc(-c2ccc(Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)c(OC)c2)ccc1Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000653778430 562912023 /nfs/dbraw/zinc/91/20/23/562912023.db2.gz DBKMBMVRTDJQGS-UHFFFAOYSA-N 0 0 652.714 8.921 1 5 KKBFRN CCOC(=O)C1C(Nc2ccccc2)=C[C@H](c2ccc(F)cc2)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000653793990 562912880 /nfs/dbraw/zinc/91/28/80/562912880.db2.gz XDPUXZMTRVTTNM-VEEOACQBSA-N 0 0 537.591 7.356 1 5 KKBFRN O=C1c2cc(Br)ccc2Oc2cc([N+](=O)[O-])ccc2N1c1ccc(Br)cc1F ZINC000653821671 562914135 /nfs/dbraw/zinc/91/41/35/562914135.db2.gz LEWZGUAYGDKHIZ-UHFFFAOYSA-N 0 0 508.097 6.343 1 5 KKBFRN C[C@@H]1CCC[C@H](C)N1C(=O)COc1ccc2c(c1)oc1cc(OCC(=O)N3[C@@H](C)CCC[C@@H]3C)ccc1c2=O ZINC000653823870 562914318 /nfs/dbraw/zinc/91/43/18/562914318.db2.gz WBTJNJAPZSOHBL-MYGLTJDJSA-N 0 0 534.653 5.283 1 5 KKBFRN CC(C)=CCC/C(C)=C\CC/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C ZINC000086007129 571793330 /nfs/dbraw/zinc/79/33/30/571793330.db2.gz IGABZIVJSNQMPZ-BLCQYPQHSA-N 0 0 538.904 12.852 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/[C@@H]1C(C)=CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2[C@@](C)(CCCC2(C)C)O1 ZINC000261497993 571862727 /nfs/dbraw/zinc/86/27/27/571862727.db2.gz QWVMSYBGKWZIIE-NNUZQMKKSA-N 0 0 552.887 11.673 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000038139840 574410912 /nfs/dbraw/zinc/41/09/12/574410912.db2.gz JKQXZKUSFCKOGQ-IOAZSAMTSA-N 0 0 568.886 10.547 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O ZINC000085722177 574411261 /nfs/dbraw/zinc/41/12/61/574411261.db2.gz VIOJJXRZEGPFSJ-DVMROJSJSA-N 0 0 618.899 7.924 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)/C=C/C=C(C)\C=C\[C@]1(O)C(C)=C[C@H](O)CC1(C)C ZINC000085843739 574411409 /nfs/dbraw/zinc/41/14/09/574411409.db2.gz SVQBXFMDOMCWNO-JCYBJEINSA-N 0 0 600.884 8.729 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1[C@@H](C(C)(C)O)CC[C@@]1(C)O ZINC000085930295 574411553 /nfs/dbraw/zinc/41/15/53/574411553.db2.gz VDFVQEJGOSCZNZ-XAJUMKFLSA-N 0 0 570.902 10.793 1 5 endogenous,in-man KKBFRN CC(=C\C=C/C=C(C)/C=C\C=C(C)/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C\C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000085965460 574411578 /nfs/dbraw/zinc/41/15/78/574411578.db2.gz DJOWTWWHMWQATC-WCKOLAJYSA-N 0 0 602.900 8.713 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O ZINC000100772042 574411874 /nfs/dbraw/zinc/41/18/74/574411874.db2.gz VIOJJXRZEGPFSJ-IYJLODTCSA-N 0 0 618.899 7.924 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@H]1C=C2[C@](C)(CCCC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(\C)[C@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1 ZINC000100772307 574411899 /nfs/dbraw/zinc/41/18/99/574411899.db2.gz KCYOZNARADAZIZ-XRPNSHDDSA-N 0 0 584.885 9.999 1 5 endogenous,in-man KKBFRN [O-][N+]12CCCCC=C[C@H]1C[C@]13C[N+]4([O-])CC[C@H]1C(c1nccc5c6ccccc6[nH]c51)=C[C@@](O)(CC/C=C\CCCC4)[C@@H]32 ZINC000049757302 717129932 /nfs/dbraw/zinc/12/99/32/717129932.db2.gz WICBUBMWBCQGEG-STEGJFCMSA-N 0 0 580.773 6.881 1 5 KKBFRN C[N+](C)(C)[C@H]1CCCC[C@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3 ZINC000028712532 717115730 /nfs/dbraw/zinc/11/57/30/717115730.db2.gz FEEZDQROQYKQDT-NUNGYMSQSA-O 0 0 524.747 8.031 1 5 KKBFRN CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000033822414 717121855 /nfs/dbraw/zinc/12/18/55/717121855.db2.gz WKQNRCYKYCKESD-JYAFZTHBSA-O 0 0 518.652 5.320 1 5 in-vitro KKBFRN C[N+](C)(C)CCO[P@@](=O)([O-])OC[C@@H](CO)OCCCCCCCC[C@H]1CC[C@@H]2[C@@H](C1)[C@@H]1[C@@H]3CC[C@@H]3[C@@H]21 ZINC000231942964 717161609 /nfs/dbraw/zinc/16/16/09/717161609.db2.gz ZUCLYSUAXIPVLL-FOMGNTOASA-O 0 0 530.707 5.253 1 5 KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C ZINC000085489882 291909803 /nfs/dbraw/zinc/90/98/03/291909803.db2.gz WGIYGODPCLMGQH-RFAWUBKPSA-N 0 0 536.888 12.628 1 5 biogenic,in-vitro KKBFRN CCCc1c(OC)c(=O)c2c(OC)cc(OC)c3c4c(OC)cc(OC)c5c(=O)c(OC)c(CCC)c(c1c23)c54 ZINC000001651431 561678654 /nfs/dbraw/zinc/67/86/54/561678654.db2.gz OWCQUVMIMDXEAR-UHFFFAOYSA-N 0 0 546.616 5.852 1 5 KKBFRN C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)c1cccc2c(=O)c3ccccc3[nH]c12 ZINC000005543121 561696450 /nfs/dbraw/zinc/69/64/50/561696450.db2.gz AABFBZYCIQMNMX-JCYRIKCRSA-N 0 0 597.711 7.982 1 5 KKBFRN CCn1c2ccccc2nc2c(=O)n(CCCCCCCCSC(c3ccccc3)(c3ccccc3)c3ccccc3)c(=O)nc1-2 ZINC000005596633 561697422 /nfs/dbraw/zinc/69/74/22/561697422.db2.gz TUGPXUWGMWKRPZ-UHFFFAOYSA-N 0 0 628.842 8.144 1 5 KKBFRN CC(C)C[C@@H](NC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1)Cc1ccccc1)C(=O)Nc1ccccc1 ZINC000005837624 561699193 /nfs/dbraw/zinc/69/91/93/561699193.db2.gz GOCMQBVTHPTLRD-BKMJKUGQSA-N 0 0 505.640 5.715 1 5 KKBFRN CC1(C)CCc2c(c3ccccc3c3nc4cc(Nc5ccccc5)/c(=N/c5ccccc5)cc-4n(-c4ccccc4)c23)O1 ZINC000026189723 561773296 /nfs/dbraw/zinc/77/32/96/561773296.db2.gz HSRRXPQJKMSWSW-ZSJGZSGZSA-N 0 0 572.712 9.363 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)C(C)(C)O2 ZINC000026404316 561789328 /nfs/dbraw/zinc/78/93/28/561789328.db2.gz YFFVAWJLWJBMSD-CZNDPXEESA-N 0 0 573.686 6.613 1 5 KKBFRN CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34 ZINC000026477433 561791371 /nfs/dbraw/zinc/79/13/71/561791371.db2.gz NQWVCDLKJAAUIG-PPHZAIPVSA-N 0 0 567.667 5.023 1 5 KKBFRN CC(C)c1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1 ZINC000026576452 561800240 /nfs/dbraw/zinc/80/02/40/561800240.db2.gz AFDFFXDMBHJMEI-UMSFTDKQSA-N 0 0 595.744 7.341 1 5 KKBFRN COc1cc(C(=O)Oc2cc3c4cc(OC(=O)c5cc(OC)c(O)c(OC)c5)c(=O)c5cccc(c6cccc(c2=O)c63)c54)cc(OC)c1O ZINC000026655354 561809130 /nfs/dbraw/zinc/80/91/30/561809130.db2.gz NEYHKIHHOHUKQN-UHFFFAOYSA-N 0 0 674.614 5.779 1 5 KKBFRN CN(C)c1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1 ZINC000026577308 561801341 /nfs/dbraw/zinc/80/13/41/561801341.db2.gz LJRYMIQLJOWZPO-XIFFEERXSA-N 0 0 596.732 6.283 1 5 KKBFRN [NH3+][C@@H](Cc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4cc([N+](=O)[O-])ccc43)cc2)cc1)C(=O)[O-] ZINC000026846466 561826544 /nfs/dbraw/zinc/82/65/44/561826544.db2.gz JRVLBQYHJBYXTO-DEOSSOPVSA-N 0 0 536.548 5.060 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccccc2C(F)(F)F)c(C(=O)c2ccccc2)c1 ZINC000027186552 561842729 /nfs/dbraw/zinc/84/27/29/561842729.db2.gz XHXVIEJXZURQAN-KNTRCKAVSA-N 0 0 639.586 7.938 1 5 KKBFRN COc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)cc1 ZINC000027190488 561843426 /nfs/dbraw/zinc/84/34/26/561843426.db2.gz DRLGFFIWUQKUBU-LVZFUZTISA-N 0 0 601.615 6.928 1 5 KKBFRN C[C@@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccccc1 ZINC000027190773 561843535 /nfs/dbraw/zinc/84/35/35/561843535.db2.gz YKSBUNADFRCQQK-KBDUWVRBSA-N 0 0 585.616 7.480 1 5 KKBFRN CO[C@H]1[C@@H](N(C)C(=O)c2cccnc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000027325455 561853404 /nfs/dbraw/zinc/85/34/04/561853404.db2.gz FELQRVDTGNDOSI-RJNAIGRJSA-N 0 0 571.637 5.302 1 5 KKBFRN CO[C@H]1[C@@H](N(C)C(=O)CNC(=O)OC(C)(C)C)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000027326179 561853740 /nfs/dbraw/zinc/85/37/40/561853740.db2.gz NRUVICOXXLOXCB-YACNBPEVSA-N 0 0 623.710 5.118 1 5 KKBFRN CO[C@H]1[C@@H](N(C)C(=O)c2cccc([N+](=O)[O-])c2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000027326975 561853805 /nfs/dbraw/zinc/85/38/05/561853805.db2.gz TUBBFDZWFNUZLH-PZFYLCKJSA-N 0 0 615.646 5.815 1 5 KKBFRN O=C(c1ccc(CC[C@@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CSC2=O)cc1)N1CCCC1 ZINC000027327295 561853917 /nfs/dbraw/zinc/85/39/17/561853917.db2.gz SZAQVEZCCLNZIX-SANMLTNESA-N 0 0 559.644 5.573 1 5 KKBFRN O=C(Nc1ccccn1)c1cccc(CN2C(=O)N(Cc3cccc([N+](=O)[O-])c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 ZINC000027407525 561855748 /nfs/dbraw/zinc/85/57/48/561855748.db2.gz ARGINUMNBCUKGF-BIOQCECJSA-N 0 0 671.754 5.624 1 5 KKBFRN COC(=O)[C@H](CCSC)NC(=O)c1ccc(NCc2cncn2Cc2cccc([N+](=O)[O-])c2)cc1-c1ccccc1 ZINC000027517637 561861454 /nfs/dbraw/zinc/86/14/54/561861454.db2.gz WRDJJRLDGHNXER-NDEPHWFRSA-N 0 0 573.675 5.143 1 5 KKBFRN COC(=O)[C@H]1Cc2c(ccc(OC)c2Oc2ccc([N+](=O)[O-])cc2)CN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000027718712 561880411 /nfs/dbraw/zinc/88/04/11/561880411.db2.gz CTLDUBFDLUTHIK-HHHXNRCGSA-N 0 0 552.583 5.654 1 5 KKBFRN CCCn1c(C)c(C(=O)c2cc(NC(=O)CNc3ccc([N+](=O)[O-])c4nonc43)cc3ccccc32)c2ccccc21 ZINC000028120070 561904379 /nfs/dbraw/zinc/90/43/79/561904379.db2.gz NQVVMFQYLPOZRK-UHFFFAOYSA-N 0 0 562.586 6.239 1 5 KKBFRN C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)[C@@]1(C)C5=CCC(C(=O)OC)=C1C(=O)OC)c(C)c4CCC(=O)OC)c(CCC(=O)OC)c3C ZINC000028257036 561911657 /nfs/dbraw/zinc/91/16/57/561911657.db2.gz WEAHWYOTPJBDKA-HUESYALOSA-N 0 0 732.834 6.759 1 5 KKBFRN CC(C)[C@H](NC(=O)c1cccs1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000028467605 561926452 /nfs/dbraw/zinc/92/64/52/561926452.db2.gz OBVUQVUWQWHMBD-ISXOHIFFSA-N 0 0 675.207 6.248 1 5 KKBFRN COc1ccc(-c2c3c(c(=O)oc4cc5c(cc34)OCO5)n3ccc4cc(OC)c(OC)cc4c23)cc1OC ZINC000028522312 561929430 /nfs/dbraw/zinc/92/94/30/561929430.db2.gz SISVRPOTMYAYLH-UHFFFAOYSA-N 0 0 525.513 5.782 1 5 KKBFRN CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@]2(OCC)c1ccccc1Cl ZINC000028654249 561946283 /nfs/dbraw/zinc/94/62/83/561946283.db2.gz AGRBOTVGSWTHSF-KAYWLYCHSA-N 0 0 640.929 7.459 1 5 KKBFRN Cc1c(Cc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c2cc(F)ccc2n1C(=O)c1ccc(Br)cc1 ZINC000028761756 561958252 /nfs/dbraw/zinc/95/82/52/561958252.db2.gz GJSZQICHXBGUKQ-UHFFFAOYSA-N 0 0 550.409 7.162 1 5 KKBFRN CC(=O)Nc1cc(C)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2cccc([N+](=O)[O-])c2)S3)s1 ZINC000028823786 561968500 /nfs/dbraw/zinc/96/85/00/561968500.db2.gz UDZCVHOUMWMGBP-UWVJOHFNSA-N 0 0 589.461 7.027 1 5 KKBFRN CC=c1c(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)c(C)c6CC)c(C)c5c(=O)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000029127951 562000464 /nfs/dbraw/zinc/00/04/64/562000464.db2.gz IWKYEJKHXKRZIJ-SDHKEVEOSA-N 0 0 606.723 7.016 1 5 KKBFRN CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCCc2c(N)[nH]c(N)nc2=O)c2cc(F)cc(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029239369 562010017 /nfs/dbraw/zinc/01/00/17/562010017.db2.gz OKBOSVKRKIHTKC-DEOSSOPVSA-N 0 0 687.745 5.004 1 5 KKBFRN O=C1[C@H](N2C(=O)c3ccccc3C2=O)[C@H](c2ccccc2)N1c1cc2c3ccccc3ccc2c2ccccc21 ZINC000029318270 562012767 /nfs/dbraw/zinc/01/27/67/562012767.db2.gz BBPOHINRHLHHIY-AJQTZOPKSA-N 0 0 518.572 6.899 1 5 KKBFRN CC[C@H](c1ccc(O)cc1)[C@H](CSCCCCCCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029398396 562019080 /nfs/dbraw/zinc/01/90/80/562019080.db2.gz CQMHPRSNJHHVCH-CLJLJLNGSA-N 0 0 564.708 7.615 1 5 KKBFRN CC[C@@H](c1ccc(O)cc1)[C@H](CSCCCCCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029398411 562019199 /nfs/dbraw/zinc/01/91/99/562019199.db2.gz ISOYPQOHWTTZMQ-LOSJGSFVSA-N 0 0 550.681 7.225 1 5 KKBFRN COC(=O)Oc1cc2c(c(OC(=O)OC)c1OC(=O)OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000029570209 562035422 /nfs/dbraw/zinc/03/54/22/562035422.db2.gz KEOIMFSWGDBZBW-FQEVSTJZSA-N 0 0 654.606 5.197 1 5 KKBFRN CCC(=O)O[C@@H]1c2c(cc(OC)c3c(=O)c4c5ccccc5ccc4n(C)c32)OC(C)(C)[C@@H]1OC(=O)CC ZINC000035923291 562045750 /nfs/dbraw/zinc/04/57/50/562045750.db2.gz GNYSITBCWGTBBG-FQLXRVMXSA-N 0 0 517.578 5.341 1 5 KKBFRN CCOC(=O)c1cn(Cc2ccccc2[N+](=O)[O-])c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O ZINC000036331611 562056694 /nfs/dbraw/zinc/05/66/94/562056694.db2.gz CKSQSWVWYANPQV-UHFFFAOYSA-N 0 0 597.693 6.504 1 5 KKBFRN Cc1ccccc1-c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)nn1C[C@@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000038145749 562064547 /nfs/dbraw/zinc/06/45/47/562064547.db2.gz HYVXTFCODHDVNO-QHCPKHFHSA-N 0 0 563.536 5.909 3 5 KKBFRN COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000038146144 562064867 /nfs/dbraw/zinc/06/48/67/562064867.db2.gz WACAMJUFKDEFJJ-JYFHCDHNSA-N 0 0 527.577 5.247 3 5 KKBFRN COC(=O)c1c(-c2cccc([N+](=O)[O-])c2)c(-c2cccc([N+](=O)[O-])c2)c2c3cc(OC)c(O)cc3ccn12 ZINC000040564298 562077947 /nfs/dbraw/zinc/07/79/47/562077947.db2.gz STYLNIJJDVXXNS-UHFFFAOYSA-N 0 0 513.462 5.744 1 5 KKBFRN Cn1cncc1[C@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc(C(=O)OC(C)(C)C)cc1 ZINC000040873427 562081704 /nfs/dbraw/zinc/08/17/04/562081704.db2.gz VUVCBBFCFAFDDQ-PMERELPUSA-N 0 0 525.561 5.981 1 5 KKBFRN COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](OC(C)=O)c3c(cc(OC)c4c(=O)c5cc6ccccc6cc5n(C)c43)OC2(C)C)cc1 ZINC000042806032 562089392 /nfs/dbraw/zinc/08/93/92/562089392.db2.gz CPXMTXHWFNFAEJ-XLDBRBBQSA-N 0 0 607.659 6.263 1 5 KKBFRN CC(/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CO)=C\C=C\C=C(C)/C=C\C=C(C)/C=C\C=C(/C)CC/C=C(/C)CO ZINC000085511760 560073723 /nfs/dbraw/zinc/07/37/23/560073723.db2.gz JEVVKJMRZMXFBT-KSNZZTDDSA-N 0 0 568.886 10.883 1 5 biogenic,in-vitro KKBFRN CC(=C\C=C\C=C(C)\C=C/C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)/C=C\C=C(C)/C=C/C1=C(C)C=CCC1(C)C ZINC000085490142 560075491 /nfs/dbraw/zinc/07/54/91/560075491.db2.gz BMQNSHDVIYZULR-PORQOPOBSA-N 0 0 550.871 11.353 1 5 biogenic,in-vitro KKBFRN CC(=C\C=C\C=C(C)\C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C)/C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C ZINC000056897573 560083298 /nfs/dbraw/zinc/08/32/98/560083298.db2.gz OENHQHLEOONYIE-LYJFTECISA-N 0 0 536.888 12.606 1 5 biogenic,in-man KKBFRN CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000013544270 571703557 /nfs/dbraw/zinc/70/35/57/571703557.db2.gz LAXQYRRMGGEGOH-JXRLJXCWSA-O 0 0 544.690 5.876 1 5 endogenous,in-man KKBFRN COc1ccc(-c2nn(-c3ccccc3)cc2C(c2c[nH]c3ccc([N+](=O)[O-])cc32)c2c[nH]c3ccc([N+](=O)[O-])cc32)cc1 ZINC000043552732 562649686 /nfs/dbraw/zinc/64/96/86/562649686.db2.gz JXEWEUGRPUBAAB-UHFFFAOYSA-N 0 0 584.592 7.507 1 5 KKBFRN Cc1cc(C)cc(OC[C@@H](O)CN(Cc2cc(Cl)cc(Cl)c2)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000045195917 562658957 /nfs/dbraw/zinc/65/89/57/562658957.db2.gz JSMTUUPYPRYJMQ-QHCPKHFHSA-N 0 0 518.397 5.992 1 5 KKBFRN CC(C)(C)OC(=O)NCc1ccc(Nc2nnc(-c3ccc(OCC(=O)NC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)c([N+](=O)[O-])c3)o2)cc1 ZINC000048307364 562662982 /nfs/dbraw/zinc/66/29/82/562662982.db2.gz CCHWFEKBCAOKME-FIXSFTCYSA-N 0 0 620.707 5.980 1 5 KKBFRN O=c1c2ccccc2oc2cccc(OCCCCCCOc3cccc4oc5ccccc5c(=O)c34)c21 ZINC000049034422 562663535 /nfs/dbraw/zinc/66/35/35/562663535.db2.gz HPCJQXMTKRTRKS-UHFFFAOYSA-N 0 0 506.554 7.224 1 5 KKBFRN O=[N+]([O-])c1cccc(Cc2ccc(CN(Cc3ccccn3)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 ZINC000049036925 562663631 /nfs/dbraw/zinc/66/36/31/562663631.db2.gz ZSVVCWLBBYPQBD-UHFFFAOYSA-N 0 0 507.999 5.625 1 5 KKBFRN CC(C)(C)OC(=O)NCc1ccc(Nc2nnc(-c3ccc(OCC(=O)NCc4ccc(C(C)(C)C)cc4)c([N+](=O)[O-])c3)o2)cc1 ZINC000049723151 562672987 /nfs/dbraw/zinc/67/29/87/562672987.db2.gz NGTXTUIQIJXFAB-UHFFFAOYSA-N 0 0 630.702 6.406 1 5 KKBFRN COc1ccc(/C=C2/CCCc3c2nc2nc4sc5nc6ccccc6nc5n4c(=O)c2c3-c2ccc(OC)cc2)cc1 ZINC000049802602 562685865 /nfs/dbraw/zinc/68/58/65/562685865.db2.gz VWNRBJGBJVEPKL-UZYVYHOESA-N 0 0 583.673 6.962 1 5 KKBFRN CC(C)C(=O)N(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049878523 562690698 /nfs/dbraw/zinc/69/06/98/562690698.db2.gz LKNFDSRIORPFMJ-NVQFKZLMSA-N 0 0 563.661 6.835 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1Cl)C(C)(C)O2 ZINC000049889016 562691701 /nfs/dbraw/zinc/69/17/01/562691701.db2.gz BNCAZAANUTUXDA-ONJOSTBXSA-N 0 0 646.523 7.561 1 5 KKBFRN O=C(Nc1ccc(CC(=O)N2CCc3cc(Cl)c(N4CCN(C/C=C/c5ccccc5)CC4)cc32)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000049917573 562693555 /nfs/dbraw/zinc/69/35/55/562693555.db2.gz KKZLCGITCSUTHK-VMPITWQZSA-N 0 0 651.167 6.859 1 5 KKBFRN CO[C@H](COCCCCCCCCCCCCCCCc1ccc(I)cc1)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000049937580 562694923 /nfs/dbraw/zinc/69/49/23/562694923.db2.gz ANWDRPJVOGBJMR-SSEXGKCCSA-O 0 0 684.657 7.776 1 5 KKBFRN O=c1[nH]n(Cc2ccccc2-c2ccccc2Cn2[nH]c(=O)c3cc([N+](=O)[O-])ccc32)c2ccc([N+](=O)[O-])cc12 ZINC000059150763 562701760 /nfs/dbraw/zinc/70/17/60/562701760.db2.gz FGGFHHYVKHLABC-UHFFFAOYSA-N 0 0 536.504 5.377 1 5 KKBFRN COC(=O)c1cc2cc(C(c3c(C)[nH]c4ccccc43)c3c(C)[nH]c4ccccc43)c3ccccc3c2oc1=O ZINC000064528331 562707307 /nfs/dbraw/zinc/70/73/07/562707307.db2.gz KZDKYFSYGRYHKZ-UHFFFAOYSA-N 0 0 526.592 7.492 1 5 KKBFRN COC(=O)c1cc2cc(C(c3cn(C)c4ccccc34)c3cn(C)c4ccccc34)c3ccccc3c2oc1=O ZINC000064539278 562707537 /nfs/dbraw/zinc/70/75/37/562707537.db2.gz BXRDBZDEEXWTON-UHFFFAOYSA-N 0 0 526.592 6.896 1 5 KKBFRN O=[N+]([O-])c1cn(C[C@H](OCc2cc(F)cc(F)c2)c2ccc(Cl)cc2Cl)c(Br)n1 ZINC000066078752 562710547 /nfs/dbraw/zinc/71/05/47/562710547.db2.gz KOVGIPBOZDHAER-INIZCTEOSA-N 0 0 507.118 6.097 1 5 KKBFRN Cc1cc(Br)c(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c(Br)c1 ZINC000066128497 562712753 /nfs/dbraw/zinc/71/27/53/562712753.db2.gz INAIYKWJCJLUET-UHFFFAOYSA-N 0 0 530.173 5.942 3 5 KKBFRN O=C1c2ccccc2[C@](OCc2ccc(CO)cc2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000066128789 562712776 /nfs/dbraw/zinc/71/27/76/562712776.db2.gz GLUMFQWGVLXSJP-GDLZYMKVSA-N 0 0 514.965 5.814 1 5 KKBFRN O=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)ccc1Cl ZINC000066139867 562713522 /nfs/dbraw/zinc/71/35/22/562713522.db2.gz LVYXSKJGKIYYTN-UHFFFAOYSA-N 0 0 526.833 6.065 3 5 KKBFRN NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1 ZINC000066148586 562713640 /nfs/dbraw/zinc/71/36/40/562713640.db2.gz JQRNJIHSVCORRL-JOCHJYFZSA-N 0 0 531.451 5.158 3 5 KKBFRN O=[N+]([O-])c1ccc(-c2nnc(-c3ccc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)o2)cc1 ZINC000066252438 562714770 /nfs/dbraw/zinc/71/47/70/562714770.db2.gz ZYOOLGOQNLCHJW-UHFFFAOYSA-N 0 0 553.376 7.133 1 5 KKBFRN O=c1oc2c(Br)cc(Br)cc2cc1-c1nc2ccccc2c2nc3c4nsnc4ccc3n21 ZINC000066252418 562714785 /nfs/dbraw/zinc/71/47/85/562714785.db2.gz FTOSFVLOONHFJF-UHFFFAOYSA-N 0 0 579.233 6.339 1 5 KKBFRN CCCCCCN(C(=O)CCCCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@@H](C(=O)NCCCC)C1CCCCC1 ZINC000072104580 562720516 /nfs/dbraw/zinc/72/05/16/562720516.db2.gz IRJOYCCYTKYWOS-XRSDMRJBSA-N 0 0 759.989 8.513 3 5 KKBFRN CC(C)C[C@@H](NC(=O)c1ccc(-c2cc(=O)c3cc([N+](=O)[O-])c(N[C@H](C)C4CCCCC4)cc3o2)cc1)C(N)=O ZINC000072110932 562721873 /nfs/dbraw/zinc/72/18/73/562721873.db2.gz OYKRHXHJPJWNMX-HOYKHHGWSA-N 0 0 548.640 5.379 1 5 KKBFRN CCCCCC(=O)N1CCN([C@H](C(=O)N[C@H](C(C)C)P(=O)(Oc2ccc(SC)cc2)Oc2ccc(SC)cc2)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000072122200 562724595 /nfs/dbraw/zinc/72/45/95/562724595.db2.gz YNHKYDYRHAMNFY-GIWKVKTRSA-N 0 0 742.901 8.254 1 5 KKBFRN O=C(NCc1cccc(Br)c1)c1cc(-c2ccccc2)nn1C[C@@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000072124416 562725068 /nfs/dbraw/zinc/72/50/68/562725068.db2.gz PELMYSOLTOOJHY-QHCPKHFHSA-N 0 0 560.408 5.344 3 5 KKBFRN CC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)[C@]2(OCC1(CO)CC1)c1ccc(Cl)cc1 ZINC000072126958 562725546 /nfs/dbraw/zinc/72/55/46/562725546.db2.gz YCUXMKVBHKDTAX-PMERELPUSA-N 0 0 535.040 6.192 1 5 KKBFRN CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)cc2)cc1 ZINC000072128010 562726023 /nfs/dbraw/zinc/72/60/23/562726023.db2.gz MGQCNVSWMBPQFY-UHFFFAOYSA-N 0 0 683.787 5.130 3 5 KKBFRN CCCCCCN(C(=O)CCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@@H](C)C(=O)NCCCC ZINC000072128023 562726056 /nfs/dbraw/zinc/72/60/56/562726056.db2.gz ULLWZCPMDSOVEQ-CMVGPNDKSA-N 0 0 663.816 6.172 3 5 KKBFRN CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)cc2)c1 ZINC000072137672 562728381 /nfs/dbraw/zinc/72/83/81/562728381.db2.gz WJFCACJMLJKCIC-UHFFFAOYSA-N 0 0 669.760 5.088 3 5 KKBFRN Cc1nn2c(SCC(=O)Nc3ccc(C4C5CC6CC(C5)CC4C6)cc3)nc3ccccc3c2nc1=O ZINC000073165511 562734451 /nfs/dbraw/zinc/73/44/51/562734451.db2.gz ISPLDFNMSWXVCU-UHFFFAOYSA-N 0 0 511.651 5.217 1 5 KKBFRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[C@H](c3ccco3)C2)cc1 ZINC000082186076 562742413 /nfs/dbraw/zinc/74/24/13/562742413.db2.gz KITQOAPFDISHBJ-DEOSSOPVSA-N 0 0 625.641 5.054 1 5 KKBFRN COc1cccc2c(=O)c3c(OC)cc4c(c3oc12)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 ZINC000084602463 562744012 /nfs/dbraw/zinc/74/40/12/562744012.db2.gz SRWOEDAVVYEURV-KXVFYNJYSA-N 0 0 732.779 5.874 1 5 KKBFRN COc1ccc2oc3c(c(OC)cc4c3[C@@H](OC(=O)[C@@]35CC[C@@](C)(C(=O)O3)C5(C)C)[C@@H](OC(=O)[C@@]35CC[C@@](C)(C(=O)O3)C5(C)C)C(C)(C)O4)c(=O)c2c1 ZINC000084602467 562744030 /nfs/dbraw/zinc/74/40/30/562744030.db2.gz FAZZBVWXPKVMGW-KXVFYNJYSA-N 0 0 732.779 5.874 1 5 KKBFRN COc1cc(O)c(-c2c(O)cc(OC)c3c4ccc(O)c(OC)c4ccc32)c2ccc3c(ccc(O)c3OC)c12 ZINC000086021278 562753437 /nfs/dbraw/zinc/75/34/37/562753437.db2.gz PHYSWDUDIPIMOO-UHFFFAOYSA-N 0 0 538.552 6.823 1 5 KKBFRN COc1ccc(-c2c3c(c(=O)oc4cc(O)c(OC)cc34)n3ccc4c(O)c(OC)c(OC)cc4c23)cc1O ZINC000085994997 562753445 /nfs/dbraw/zinc/75/34/45/562753445.db2.gz PZCRTZSRUGAIBP-UHFFFAOYSA-N 0 0 529.501 5.170 1 5 KKBFRN COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)ccc1O ZINC000095559795 562762842 /nfs/dbraw/zinc/76/28/42/562762842.db2.gz BDJXUGTZSVCSLA-FCXRPNKRSA-N 0 0 530.493 5.458 1 5 KKBFRN COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Br)cc3)c-2c/c1=[NH+]\C1CCOCC1 ZINC000095573879 562769774 /nfs/dbraw/zinc/76/97/74/562769774.db2.gz JZXZMUSHVCGDFL-WGPBWIAQSA-N 0 0 556.464 6.120 1 5 KKBFRN COc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(-c4nc(-c5ccc([N+](=O)[O-])cc5)cs4)cn3)cc1)CC2 ZINC000095587430 562774291 /nfs/dbraw/zinc/77/42/91/562774291.db2.gz WUZOSEFDNZNOEG-UHFFFAOYSA-N 0 0 580.666 7.148 1 5 KKBFRN COc1cc2cccnc2c(N[C@@H](C)CCCN[C@H](c2nnnn2C(C)(C)C)c2cccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)c2)c1 ZINC000095591324 562775545 /nfs/dbraw/zinc/77/55/45/562775545.db2.gz CSFKMVHCMLIAMJ-RYRLNICXSA-N 0 0 670.775 5.027 1 5 KKBFRN CCc1c(C)c2[nH]c1cc1nc(cc3[nH]c4c(c3C)CCc4c3nc(c2C=O)[C@@H](C)[C@@H]3CCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)[C@]1(C)CC ZINC000095610601 562784503 /nfs/dbraw/zinc/78/45/03/562784503.db2.gz IXGNGDYGINJNLD-JMSSUCPYSA-N 0 0 794.006 8.182 1 5 KKBFRN CC(C)NC(=O)CN1CCN([C@@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 ZINC000095612923 562785910 /nfs/dbraw/zinc/78/59/10/562785910.db2.gz VTOPURJRXKVYKS-IGMAAULYSA-N 0 0 754.844 6.560 1 5 KKBFRN O=[N+]([O-])c1cccc(C([P@]2(=O)Oc3ccccc3CN2c2ccc(F)c(Cl)c2)[P@]2(=O)Oc3ccccc3CN2c2ccc(F)c(Cl)c2)c1 ZINC000095615750 562787488 /nfs/dbraw/zinc/78/74/88/562787488.db2.gz XRCRSLIQUFTAOM-CRKOEVGVSA-N 0 0 728.412 10.763 1 5 KKBFRN O=[N+]([O-])c1ccc(OCc2nc3ccc(Br)cc3n2S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000096914506 562800794 /nfs/dbraw/zinc/80/07/94/562800794.db2.gz RMIAHRJNAHTQKW-UHFFFAOYSA-N 0 0 557.209 5.830 1 5 KKBFRN COc1cc(C)c(-c2c3c(c(=O)oc4cc(O)c(OC)cc34)n3ccc4cc(O)c(OC)cc4c23)cc1O ZINC000096284095 562795022 /nfs/dbraw/zinc/79/50/22/562795022.db2.gz LRJIEZPKWFBSEJ-UHFFFAOYSA-N 0 0 513.502 5.470 1 5 KKBFRN Cc1ccccc1Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCN(C(=S)Nc3ccnc4cc(Cl)ccc43)CC2)n1 ZINC000098083167 562805378 /nfs/dbraw/zinc/80/53/78/562805378.db2.gz VCFYSSGJIBRSOQ-UHFFFAOYSA-N 0 0 627.134 6.296 1 5 KKBFRN COc1ccc2nc(-c3ccc(Cl)cc3)c3nc(C)n(-c4cc(OC)c(OC)c(OC)c4)c(=O)c3c2c1 ZINC000098083975 562805544 /nfs/dbraw/zinc/80/55/44/562805544.db2.gz FXRCBDZXJZPZGH-UHFFFAOYSA-N 0 0 517.969 5.597 1 5 KKBFRN CC[C@H]1NC(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCN(Cc1ccccc1)Cc1ccc2ccccc2c1 ZINC000100828621 562808126 /nfs/dbraw/zinc/80/81/26/562808126.db2.gz DWPIULWADWSURU-MOZAJKOOSA-N 0 0 636.749 8.293 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(-c4c(C)cccc4[N+](=O)[O-])o3)C2)cc1OC ZINC000103167173 562814656 /nfs/dbraw/zinc/81/46/56/562814656.db2.gz ZBPTXXZEEYDGLB-RUZDIDTESA-N 0 0 611.636 7.568 1 5 KKBFRN CCN(CC)C(=O)[C@@H]1CCCN1Cc1c(Br)c2cc(OC)c(OC)cc2c2c(Br)c(OC)ccc12 ZINC000103174773 562815015 /nfs/dbraw/zinc/81/50/15/562815015.db2.gz QRVNAPDGSFPNQU-FQEVSTJZSA-N 0 0 608.371 6.377 1 5 KKBFRN O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@@H]1c1ccc(O)cc1 ZINC000103174935 562815051 /nfs/dbraw/zinc/81/50/51/562815051.db2.gz XSWFBTVKGSYBNI-MUUNZHRXSA-N 0 0 553.578 6.273 1 5 KKBFRN COc1ccc(/C=C2\SC(=O)N(Cc3c4ccccc4nc4ccccc43)C2=O)cc1Br ZINC000103186643 562815486 /nfs/dbraw/zinc/81/54/86/562815486.db2.gz AQGDYTXMPLSTTP-QRVIBDJDSA-N 0 0 505.393 6.396 1 5 KKBFRN CCCCc1nc2ccn(Cc3ccc([N+](=O)[O-])cc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000103197390 562815895 /nfs/dbraw/zinc/81/58/95/562815895.db2.gz BVNHPGRWXJWPJF-UHFFFAOYSA-N 0 0 560.618 5.393 1 5 KKBFRN Cc1nnsc1C(=O)N(c1ccc(C)c(Cl)c1)[C@H](C(=O)NC1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000103200984 562816065 /nfs/dbraw/zinc/81/60/65/562816065.db2.gz OWFZOCMMKSBKNZ-QFIPXVFZSA-N 0 0 528.034 5.554 1 5 KKBFRN Cc1nnsc1C(=O)N(c1ccc(C)c(Cl)c1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1[N+](=O)[O-] ZINC000103200981 562816066 /nfs/dbraw/zinc/81/60/66/562816066.db2.gz UGZGSZDZNBPSFZ-JOCHJYFZSA-N 0 0 528.034 5.554 1 5 KKBFRN CCN(CC)C(=O)[C@@H]1CCCCN1Cc1c(Br)c2ccc(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103203474 562816252 /nfs/dbraw/zinc/81/62/52/562816252.db2.gz CIRONTZJNGLJOR-DEOSSOPVSA-N 0 0 543.502 6.004 1 5 KKBFRN O=C(NN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 ZINC000103205184 562816375 /nfs/dbraw/zinc/81/63/75/562816375.db2.gz KOPQALNTXOWKLY-FQWZWQHVSA-N 0 0 552.568 6.130 1 5 KKBFRN O=C(NN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 ZINC000103205186 562816390 /nfs/dbraw/zinc/81/63/90/562816390.db2.gz KOPQALNTXOWKLY-LRUGRNCASA-N 0 0 552.568 6.130 1 5 KKBFRN O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@H]1c1ccccc1 ZINC000103212708 562816758 /nfs/dbraw/zinc/81/67/58/562816758.db2.gz MGOZXBJLXBSOJH-NDEPHWFRSA-N 0 0 537.579 6.567 1 5 KKBFRN COc1ccc(/C=C2\S[C@@H](c3cccc([N+](=O)[O-])c3)N(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)cc1 ZINC000103217167 562817196 /nfs/dbraw/zinc/81/71/96/562817196.db2.gz MLBDJMYDWAYTID-OINPTKSXSA-N 0 0 537.597 6.231 1 5 KKBFRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1cc2ccccc2nc1Cl ZINC000103218480 562817271 /nfs/dbraw/zinc/81/72/71/562817271.db2.gz UBPDTCOVBPLUNJ-AQVHQIKZSA-N 0 0 529.896 5.637 1 5 KKBFRN Cc1snnc1C(=O)N(c1ccc(C)c(F)c1)[C@H](C(=O)NC1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000103220656 562817425 /nfs/dbraw/zinc/81/74/25/562817425.db2.gz NLTICVZZRXZESV-QHCPKHFHSA-N 0 0 511.579 5.039 1 5 KKBFRN Cc1snnc1C(=O)N(c1ccc(C)c(F)c1)[C@@H](C(=O)NC1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000103220659 562817434 /nfs/dbraw/zinc/81/74/34/562817434.db2.gz NLTICVZZRXZESV-HSZRJFAPSA-N 0 0 511.579 5.039 1 5 KKBFRN Cc1snnc1C(=O)N(c1ccc(C)c(F)c1)[C@@H](C(=O)NC1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000103222223 562817460 /nfs/dbraw/zinc/81/74/60/562817460.db2.gz MKYNKQCEZCHZQA-HSZRJFAPSA-N 0 0 511.579 5.039 1 5 KKBFRN CC(C)(C)C(=O)OCOC(=O)Cn1cnc2c1nc(NCc1ccc(C3CCCCC3)cc1)nc2Oc1ccc([N+](=O)[O-])cc1 ZINC000103246563 562819921 /nfs/dbraw/zinc/81/99/21/562819921.db2.gz IPRMDHWDQMGATK-UHFFFAOYSA-N 0 0 616.675 6.277 1 5 KKBFRN O=C1S/C(=C\c2sc(SCc3ccc(Cl)cc3)nc2Cl)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000103288481 562823952 /nfs/dbraw/zinc/82/39/52/562823952.db2.gz QRDUIQGZEAIKLD-MFOYZWKCSA-N 0 0 538.459 6.887 1 5 KKBFRN COC(=O)C1C(Nc2ccccc2)=C[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000138528084 562831978 /nfs/dbraw/zinc/83/19/78/562831978.db2.gz YHHGKWSOKZIZHB-MFMCTBQISA-N 0 0 550.571 6.735 1 5 KKBFRN O=C([N-]S(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 ZINC000150524451 562843689 /nfs/dbraw/zinc/84/36/89/562843689.db2.gz ITFHGSGWNBNFCM-DIPNUNPCSA-N 0 0 855.483 7.651 1 5 KKBFRN COc1ccc(-c2ccc([C@H]3CC(c4ccc(OC)c(OC)c4)=NN3c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)o2)c([N+](=O)[O-])c1 ZINC000150571570 562845084 /nfs/dbraw/zinc/84/50/84/562845084.db2.gz XFOTWYMPFPQVIC-AREMUKBSSA-N 0 0 627.635 7.268 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(-c4ccc(Br)cc4)o3)C2)cc1OC ZINC000150571576 562845092 /nfs/dbraw/zinc/84/50/92/562845092.db2.gz DXVIUUYRORGHGA-VWLOTQADSA-N 0 0 631.508 8.114 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)C2)cc1OC ZINC000150571915 562845140 /nfs/dbraw/zinc/84/51/40/562845140.db2.gz XIIWMUVNEJCNLY-VWLOTQADSA-N 0 0 632.054 7.913 1 5 KKBFRN Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(C(=O)NN3C(=O)/C(=C/c4cccc([N+](=O)[O-])c4)S[C@@H]3c3ccc(O)cc3)cc2)cc1 ZINC000150585993 562845827 /nfs/dbraw/zinc/84/58/27/562845827.db2.gz DBBZDCLWUNQFFT-VSMIVIHISA-N 0 0 681.730 6.935 1 5 KKBFRN Cc1ccc(-n2c(=O)c3cc(CCn4c(=O)c5ccccc5nc4-c4ccccc4Cl)ccc3nc2-c2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000150588923 562846047 /nfs/dbraw/zinc/84/60/47/562846047.db2.gz VMBKLDPMLITQEU-UHFFFAOYSA-N 0 0 674.544 8.196 1 5 KKBFRN O=C(Nc1cccc(F)c1)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1cccc(F)c1 ZINC000169312899 562855519 /nfs/dbraw/zinc/85/55/19/562855519.db2.gz PGQKDROSEHJYRP-UHFFFAOYSA-N 0 0 539.498 6.230 1 5 KKBFRN COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)N(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000169360851 562864164 /nfs/dbraw/zinc/86/41/64/562864164.db2.gz HRGNDIHLYLURNE-QQNWGBJXSA-N 0 0 587.589 5.141 1 5 KKBFRN CCCO[C@H](C)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5[C@H](C)OCCC)c(C)c4CCC(=O)NCCO)c(CCC(=O)NCCO)c3C ZINC000169365478 562864442 /nfs/dbraw/zinc/86/44/42/562864442.db2.gz UOIUQVPOPUKYOJ-IHLOFXLRSA-N 0 0 769.000 7.161 1 5 KKBFRN C[C@H](c1ccccc1-c1ccc(Cl)cc1)[NH+]1CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3ccccc3Cl)c2)CC1 ZINC000203962478 562874180 /nfs/dbraw/zinc/87/41/80/562874180.db2.gz SREBAAOBARFNMD-GDLZYMKVSA-N 0 0 844.818 9.201 1 5 KKBFRN COC(=O)C1C(Nc2ccccc2)=C[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000214440383 562877327 /nfs/dbraw/zinc/87/73/27/562877327.db2.gz YHHGKWSOKZIZHB-PQHLKRTFSA-N 0 0 550.571 6.735 1 5 KKBFRN CCc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)[C@@]1(C)C5=CC=C(C(=O)OC)[C@@H]1C(=O)OC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000253669671 562882710 /nfs/dbraw/zinc/88/27/10/562882710.db2.gz TYACUJIUKCIULA-XEAWLQPPSA-N 0 0 780.875 6.080 1 5 KKBFRN C[C@](O)(/C=C/c1c2ccccc2c(Br)c2ccccc12)CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C ZINC000299856668 562891999 /nfs/dbraw/zinc/89/19/99/562891999.db2.gz DCXWCZSBPRCVCN-IUNTWFMOSA-N 0 0 563.620 9.294 1 5 KKBFRN CC(=O)N(C1=NN(C(C)=O)[C@@H](c2cn(-c3ccc(C)cc3)nc2-c2ccc([N+](=O)[O-])cc2)S1)c1ccccc1 ZINC000299860422 562892939 /nfs/dbraw/zinc/89/29/39/562892939.db2.gz JHWABNJYDCYYRH-HHHXNRCGSA-N 0 0 540.605 5.674 1 5 KKBFRN O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2cccc([N+](=O)[O-])c2)nc(Cc2ccc(F)cc2)n1 ZINC000473113080 562898771 /nfs/dbraw/zinc/89/87/71/562898771.db2.gz HPGNUFBRHYPYBB-UHFFFAOYSA-N 0 0 503.489 6.708 1 5 KKBFRN COc1cc2cccnc2c(N[C@@H](C)CCCNc2nc(C)c(C(=O)OC(C)C)c(-c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000473115857 562899023 /nfs/dbraw/zinc/89/90/23/562899023.db2.gz UVJLVJPRMCOGMZ-IBGZPJMESA-N 0 0 558.639 5.597 1 5 KKBFRN CC(=O)c1ccc(NCC(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000653726362 562909102 /nfs/dbraw/zinc/90/91/02/562909102.db2.gz CGUHFFDWAQYNQM-XMMPIXPASA-N 0 0 521.371 5.350 1 5 KKBFRN CC1(C)CC[C@]2(C(=O)NCc3cn(Cc4cccc([N+](=O)[O-])c4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000653739273 562910104 /nfs/dbraw/zinc/91/01/04/562910104.db2.gz PRLJJTDOFBUHCT-FQBGPNSXSA-N 0 0 687.926 6.986 1 5 KKBFRN COc1ccc(CCC(=O)N(c2ccc(Br)cc2)[C@@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000653760867 562911303 /nfs/dbraw/zinc/91/13/03/562911303.db2.gz IKTKWRDEWFJXQH-GDLZYMKVSA-N 0 0 594.506 6.522 1 5 KKBFRN CC(C)C1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N2NC=NC2=N1 ZINC000653764427 562911547 /nfs/dbraw/zinc/91/15/47/562911547.db2.gz DWRWDNAZARCARH-HHHXNRCGSA-N 0 0 626.475 5.413 1 5 KKBFRN O=C(c1cn(-c2cccc(C(F)(F)F)c2)c2ccc([N+](=O)[O-])cc12)N1CCN(C(=O)c2coc3ccccc3c2=O)CC1 ZINC000653787734 562912474 /nfs/dbraw/zinc/91/24/74/562912474.db2.gz OCHPEDYUGORHJB-UHFFFAOYSA-N 0 0 590.514 5.262 1 5 KKBFRN CCOC(=O)C1C(Nc2ccccc2)=C[C@H](c2ccc(F)cc2)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000653793987 562912891 /nfs/dbraw/zinc/91/28/91/562912891.db2.gz XDPUXZMTRVTTNM-BVRKHOPBSA-N 0 0 537.591 7.356 1 5 KKBFRN Cc1c(OCC(=O)N2C[C@H](C)C[C@H](C)C2)ccc2c(=O)c3ccc(OCC(=O)N4C[C@H](C)C[C@H](C)C4)cc3oc12 ZINC000653813335 562913951 /nfs/dbraw/zinc/91/39/51/562913951.db2.gz RGSANPLVJWQEBP-COPRSSIGSA-N 0 0 548.680 5.021 1 5 KKBFRN C[C@@H]1CCC[C@H](C)N1C(=O)COc1ccc2c(c1)oc1cc(OCC(=O)N3[C@H](C)CCC[C@@H]3C)ccc1c2=O ZINC000653823868 562914321 /nfs/dbraw/zinc/91/43/21/562914321.db2.gz WBTJNJAPZSOHBL-COPRSSIGSA-N 0 0 534.653 5.283 1 5 KKBFRN O=C(Nc1nc(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)cs1)c1ccc([N+](=O)[O-])o1 ZINC000653858695 562915849 /nfs/dbraw/zinc/91/58/49/562915849.db2.gz RLWFWCKIUFYZRI-UHFFFAOYSA-N 0 0 502.430 5.835 1 5 KKBFRN C/C(C=C=C1C(C)(C)C[C@@H](O)C[C@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2[C@@](C)(C[C@@H](O)CC2(C)C)O1 ZINC000095099541 565173586 /nfs/dbraw/zinc/17/35/86/565173586.db2.gz ZVKXPPXCNUMUOR-XQCIUAMUSA-N 0 0 600.884 8.718 1 5 biogenic,in-vitro KKBFRN CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000040165292 571759761 /nfs/dbraw/zinc/75/97/61/571759761.db2.gz YMGXOQLWSYJFSD-FALRGZJFSA-O 0 0 576.776 7.104 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)CCC1=C(C)C[C@@H](O)CC1(C)C ZINC000059745693 571771012 /nfs/dbraw/zinc/77/10/12/571771012.db2.gz ZAYHYNGKERKFHJ-DRCJTWAYSA-N 0 0 570.902 10.771 1 5 endogenous,in-man KKBFRN CC(/C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C(C)=C\C=C/C=C(C)\C=C\C=C(C)\C=C\[C@@H]1C(C)=CC=CC1(C)C ZINC000040164406 574410978 /nfs/dbraw/zinc/41/09/78/574410978.db2.gz HBHHQQIZEXNSHZ-OGCKUXJVSA-N 0 0 550.871 11.209 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/[C@@H]1C(C)=C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000040164437 574411010 /nfs/dbraw/zinc/41/10/10/574411010.db2.gz KBPHJBAIARWVSC-UORAPRAVSA-N 0 0 568.886 10.403 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C ZINC000085727069 574411268 /nfs/dbraw/zinc/41/12/68/574411268.db2.gz OFNSUWBAQRCHAV-GRBRRZBGSA-N 0 0 584.885 9.759 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@@H]1C=C2[C@](C)(CCCC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(\C)[C@@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1 ZINC000085744667 574411328 /nfs/dbraw/zinc/41/13/28/574411328.db2.gz KCYOZNARADAZIZ-UTXNGKBBSA-N 0 0 584.885 9.999 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)/C=C/C=C(C)\C=C\[C@@]1(O)C(C)=C[C@@H](O)CC1(C)C ZINC000085843750 574411407 /nfs/dbraw/zinc/41/14/07/574411407.db2.gz SVQBXFMDOMCWNO-BWQXHUBZSA-N 0 0 600.884 8.729 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1[C@H](C(C)(C)O)CC[C@@]1(C)O ZINC000085930281 574411526 /nfs/dbraw/zinc/41/15/26/574411526.db2.gz VDFVQEJGOSCZNZ-VGMDOORASA-N 0 0 570.902 10.793 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C=C(\C)CC[C@@H]1OC1(C)C ZINC000086021091 574411619 /nfs/dbraw/zinc/41/16/19/574411619.db2.gz GTXHICADEVOUIY-IBYMQZQJSA-N 0 0 552.887 12.149 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@@H]1O[C@@]1(C)CCC=C(C)C ZINC000086021107 574411621 /nfs/dbraw/zinc/41/16/21/574411621.db2.gz KAOPTJGOSUTKJR-ANFGTHBRSA-N 0 0 552.887 12.149 1 5 endogenous,in-man KKBFRN C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2[C@@](C)(C[C@@H](C)CC2(C)C)O1 ZINC000095618015 574411708 /nfs/dbraw/zinc/41/17/08/574411708.db2.gz CLGFMDWNSYMFRK-YXUJYRLOSA-N 0 0 598.912 9.994 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2[C@](C)(CCCC2(C)C)O1 ZINC000095619560 574411733 /nfs/dbraw/zinc/41/17/33/574411733.db2.gz WEJIOGMJJWSQFC-ZHANEOQRSA-N 0 0 568.886 10.788 1 5 endogenous,in-man KKBFRN CCCC/C=C\CCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000033822403 717122081 /nfs/dbraw/zinc/12/20/81/717122081.db2.gz ZOFBAJKPGIIQFN-RASRKNKNSA-O 0 0 522.684 6.032 1 5 KKBFRN CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000033820592 717122126 /nfs/dbraw/zinc/12/21/26/717122126.db2.gz YWILQZMMAROEQS-MQIAJVHNSA-O 0 0 532.679 5.710 1 5 KKBFRN CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)[O-])C[C@H]([N+](C)(C)C)[C@H]2O)CC=C1C ZINC000085598482 717137025 /nfs/dbraw/zinc/13/70/25/717137025.db2.gz DLCPWHIHSKFYAP-PMFOSTPSSA-O 0 0 516.743 5.145 1 5 KKBFRN CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000102189720 717145517 /nfs/dbraw/zinc/14/55/17/717145517.db2.gz RNQAOZAEVSUZIQ-USFIXLQGSA-O 0 0 558.717 6.266 1 5 KKBFRN C/C=C1/C[N@+]2([O-])CC[C@]34c5ccccc5N5C=C6[C@@H]7N(C=C([C@H]53)[C@H]1C[C@@H]42)c1ccccc1[C@@]71CC[N@@+]2([O-])C/C(=C/C)[C@@H]6C[C@@H]12 ZINC000255209844 717171247 /nfs/dbraw/zinc/17/12/47/717171247.db2.gz FRXSZXSQYMYLSZ-NBVQBIFJSA-N 0 0 584.764 6.154 1 5 KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C/C=C(C)\C=C/C=C(\C)CC/C=C(\C)CO ZINC000085511794 291909800 /nfs/dbraw/zinc/90/98/00/291909800.db2.gz IFTRFNLCKUZSNG-CJJJABDTSA-N 0 0 552.887 11.910 1 5 biogenic,in-vitro KKBFRN CC(/C=C/C1=C(C)[C@@H](O)[C@@H](O)CC1(C)C)=C\C=C\C=C\C=C(C)\C=C1\C=C(/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@]3(C)O)C(=O)O1 ZINC000095911365 291915970 /nfs/dbraw/zinc/91/59/70/291915970.db2.gz NECPYPRTRYWLCI-BZHQZCANSA-N 0 0 588.785 6.648 1 5 biogenic,in-vitro KKBFRN CC(/C=C/[C@@H]1C(C)=C[C@@H](O)CC1(C)C)=C\C=C\C(C)=C/C=C/C=C(C)\C=C/C=C(\C)[C@H]1C=C2[C@@](C)(C[C@H](O)CC2(C)C)O1 ZINC000085490449 291917105 /nfs/dbraw/zinc/91/71/05/291917105.db2.gz JRHJXXLCNATYLS-HYHFCDFPSA-N 0 0 584.885 9.615 1 5 biogenic,in-vitro KKBFRN CCOc1cc([C@@H]2CC(c3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2C(=O)c2ccccc2)ccc1O ZINC000005579449 561696832 /nfs/dbraw/zinc/69/68/32/561696832.db2.gz CBUVBCRJHVTISE-MHZLTWQESA-N 0 0 600.653 5.800 1 5 KKBFRN CC(C)C[C@@H](NC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1)Cc1ccccc1)C(=O)Nc1ccccc1 ZINC000005837631 561699155 /nfs/dbraw/zinc/69/91/55/561699155.db2.gz GOCMQBVTHPTLRD-ATIYNZHBSA-N 0 0 505.640 5.715 1 5 KKBFRN COc1ccc(N2C(=O)[C@H]3[C@@H](c4[nH]c5ccc([N+](=O)[O-])cc5c4[C@@H]4CC[C@H](C(C)(C)C)C[C@@H]34)C2=O)cc1 ZINC000005850993 561699615 /nfs/dbraw/zinc/69/96/15/561699615.db2.gz DGKFVZWKJNAMFW-KGRUEWCGSA-N 0 0 501.583 5.918 1 5 KKBFRN Cc1nnc2n1N=C(c1cc(F)c(Cl)cc1Cl)/C(=C/c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)S2 ZINC000006018856 561702013 /nfs/dbraw/zinc/70/20/13/561702013.db2.gz RSKMBCVJJTXKLP-ZBKNUEDVSA-N 0 0 516.341 6.600 1 5 KKBFRN CC(=O)O[C@@H]1/C(=C/c2ccc([N+](=O)[O-])cc2)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000006041362 561702301 /nfs/dbraw/zinc/70/23/01/561702301.db2.gz LPQBBBAIRRNDKR-ANICRGKKSA-N 0 0 507.627 6.414 1 5 KKBFRN CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1[N+](=O)[O-] ZINC000013863813 561735034 /nfs/dbraw/zinc/73/50/34/561735034.db2.gz OCQSLVRRSSLDCT-CSKARUKUSA-N 0 0 516.623 5.262 1 5 KKBFRN CCCCCCC(=O)CCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000026167139 561769363 /nfs/dbraw/zinc/76/93/63/561769363.db2.gz ODDYZPRJYMMLDY-AREMUKBSSA-O 0 0 524.700 5.908 1 5 KKBFRN CN(C[C@@H](CCN1CCC2(CS(=O)(=O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000026579494 561804807 /nfs/dbraw/zinc/80/48/07/561804807.db2.gz XFWDWTNIJAGIEH-JOCHJYFZSA-N 0 0 652.622 5.517 1 5 KKBFRN O=C(/C=C/c1ccccc1)Oc1cc2c3cc(OC(=O)/C=C/c4ccccc4)c(=O)c4cccc(c5cccc(c1=O)c52)c43 ZINC000026649544 561808157 /nfs/dbraw/zinc/80/81/57/561808157.db2.gz CDFHOBMMNURWCY-XPWSMXQVSA-N 0 0 574.588 7.133 1 5 KKBFRN COc1cccc2c(-c3cccc([N+](=O)[O-])c3)cc(-c3cc(-c4cccc([N+](=O)[O-])c4)c4cccc(OC)c4c3O)c(O)c12 ZINC000026650445 561808309 /nfs/dbraw/zinc/80/83/09/561808309.db2.gz OJJIJCJDZZRPER-UHFFFAOYSA-N 0 0 588.572 8.239 1 5 KKBFRN CCc1c(C)c2[nH]c1cc1nc(cc3[nH]c4c(c3C)CCc4c3nc(c2C=O)[C@@H](C)[C@@H]3CCC(=O)OC)[C@@](O)(CC)[C@@]1(C)O ZINC000026671925 561812645 /nfs/dbraw/zinc/81/26/45/561812645.db2.gz VKLVHLNXWJFZPZ-BUFFKOELSA-N 0 0 598.744 5.751 1 5 KKBFRN COC(=O)c1cc(C(=O)c2cc(NC(=O)CCn3c4ccccc4c4c5c(c6c7ccccc7[nH]c6c43)C(=O)NC5)cn2C)cn1C ZINC000026717056 561814286 /nfs/dbraw/zinc/81/42/86/561814286.db2.gz CCRCRSXDKXZDGK-UHFFFAOYSA-N 0 0 626.673 5.396 1 5 KKBFRN C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccc([N+](=O)[O-])cc1 ZINC000026742987 561818391 /nfs/dbraw/zinc/81/83/91/561818391.db2.gz GMAIGIQFMVFLBZ-ZJYMOKNESA-N 0 0 544.652 5.287 1 5 KKBFRN O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@]1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1 ZINC000026820394 561820968 /nfs/dbraw/zinc/82/09/68/561820968.db2.gz LNWYZIQXVVDVCR-JGCGQSQUSA-N 0 0 566.662 5.539 1 5 KKBFRN CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)CCCc1ccc([N+](=O)[O-])cc1 ZINC000026982862 561831462 /nfs/dbraw/zinc/83/14/62/561831462.db2.gz XYHRDQOAIUJLAB-RJSONGRPSA-N 0 0 636.815 5.426 1 5 KKBFRN COc1cc2c(cc1OCCCCC(=O)Nc1cc3c4ccccc4ccc3c3ccccc13)N=C[C@@H]1CCCN1C2=O ZINC000027102983 561839244 /nfs/dbraw/zinc/83/92/44/561839244.db2.gz QZDNCYWWSBWICE-DEOSSOPVSA-N 0 0 571.677 7.663 1 5 KKBFRN C[C@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccccc1 ZINC000027190780 561843523 /nfs/dbraw/zinc/84/35/23/561843523.db2.gz YKSBUNADFRCQQK-WVLWKRQNSA-N 0 0 585.616 7.480 1 5 KKBFRN CCCCC1(CCCC)[C@H](O)[C@H](c2cccc([N+](=O)[O-])c2)c2cc(N(C)C)ccc2S(=O)(=O)N1Cc1ccccc1 ZINC000027194994 561844110 /nfs/dbraw/zinc/84/41/10/561844110.db2.gz NVTFLQBWZMNINT-FIRIVFDPSA-N 0 0 579.763 6.477 1 5 KKBFRN O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000027439542 561860614 /nfs/dbraw/zinc/86/06/14/561860614.db2.gz RSEIEKCQQOZPPH-MHZLTWQESA-N 0 0 521.485 5.170 1 5 KKBFRN COC[C@H]1C[C@H](COC)[C@@H]2n3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)[C@H]1N2Cc1ccccc1)C(=O)NC5=O ZINC000027553995 561868915 /nfs/dbraw/zinc/86/89/15/561868915.db2.gz PXQOOUNOEKBFMN-CEFDLXJNSA-N 0 0 584.676 6.228 1 5 KKBFRN C[N+]1(CCO[P@](=O)([O-])OCCCCCCCCCCC=C2C3CC4CC(C3)CC2C4)CCCCC1 ZINC000027859565 561886871 /nfs/dbraw/zinc/88/68/71/561886871.db2.gz DLJCALNFPPXEID-UHFFFAOYSA-O 0 0 510.720 7.644 1 5 KKBFRN CCOC(=O)C1=Cc2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(C)c6CC)c(C)c5CC)c(C)c4CC)[C@@H](C)[C@]31CC ZINC000028012349 561896483 /nfs/dbraw/zinc/89/64/83/561896483.db2.gz RISACXCZQWMDFI-TXQSWDKBSA-N 0 0 576.785 8.616 1 5 KKBFRN O=c1cc(-c2ccc(Oc3c(=O)c4ccccc4oc3-c3cccc([N+](=O)[O-])c3)cc2)oc2ccccc12 ZINC000028092776 561900201 /nfs/dbraw/zinc/90/02/01/561900201.db2.gz NFBDSTYIHXCYPN-UHFFFAOYSA-N 0 0 503.466 6.934 1 5 KKBFRN O=C(c1c2ccc(O)cc2sc1-c1ccc(O)cc1)c1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000028330926 561912704 /nfs/dbraw/zinc/91/27/04/561912704.db2.gz WNXGFXISCVUWCA-UHFFFAOYSA-N 0 0 579.634 6.081 1 5 KKBFRN CC(C)C[C@H](CC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000028473547 561927399 /nfs/dbraw/zinc/92/73/99/561927399.db2.gz WBAIWWHHQIJZMJ-IDTFQEBLSA-N 0 0 635.161 5.990 1 5 KKBFRN CC(C)C[C@H](CC(=O)[C@@H](NC(=O)c1cccs1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000028474220 561927503 /nfs/dbraw/zinc/92/75/03/561927503.db2.gz HECKVONBXHOLAH-DVTKYRPYSA-N 0 0 641.190 6.052 1 5 KKBFRN COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1Cc1cccnc1 ZINC000028524540 561930882 /nfs/dbraw/zinc/93/08/82/561930882.db2.gz ASWLHVCNQDHIJK-UHFFFAOYSA-N 0 0 520.615 5.609 1 5 KKBFRN CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)N(C)C)c21 ZINC000028524758 561930973 /nfs/dbraw/zinc/93/09/73/561930973.db2.gz HINXXCUVSUVNTD-UHFFFAOYSA-N 0 0 542.662 5.277 1 5 KKBFRN CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCc3ccccn3)c21 ZINC000028525376 561931189 /nfs/dbraw/zinc/93/11/89/561931189.db2.gz ZDNRCQPSSFQWRK-UHFFFAOYSA-N 0 0 605.721 5.900 1 5 KKBFRN CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)N3CCCC3)c21 ZINC000028525295 561931222 /nfs/dbraw/zinc/93/12/22/561931222.db2.gz VKCAGWKNTKLGKM-UHFFFAOYSA-N 0 0 568.700 5.811 1 5 KKBFRN N[C@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccccc1 ZINC000028638743 561942295 /nfs/dbraw/zinc/94/22/95/561942295.db2.gz DWPLTKCPMPAYLM-BCXRAONHSA-N 0 0 586.604 6.376 1 5 KKBFRN N[C@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccc(F)cc1 ZINC000028638749 561942333 /nfs/dbraw/zinc/94/23/33/561942333.db2.gz WPZRVXGCRVIMRZ-ITNCCAMPSA-N 0 0 604.594 6.515 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(CCO)CC2)c(C(=O)c2ccccc2)c1 ZINC000028638585 561942350 /nfs/dbraw/zinc/94/23/50/561942350.db2.gz VVHZTWMJYJIODF-ZSRYVLJCSA-N 0 0 699.764 6.027 1 5 KKBFRN CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@]2(OCC)c1ccc(Cl)cc1 ZINC000028654240 561946274 /nfs/dbraw/zinc/94/62/74/561946274.db2.gz VSZYKQUIMOZYPE-SXOMAYOGSA-N 0 0 640.929 7.459 1 5 KKBFRN CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@]2(OCC)c1cc2c(cc1Cl)OCO2 ZINC000028654302 561946347 /nfs/dbraw/zinc/94/63/47/561946347.db2.gz VDQGBPUAHSEYJS-KAYWLYCHSA-N 0 0 604.468 6.826 1 5 KKBFRN COc1ccc2c(c1)c(Cc1nc(-c3ccc([N+](=O)[O-])cc3)cs1)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000028761105 561958038 /nfs/dbraw/zinc/95/80/38/561958038.db2.gz LCWLZWRNZWPYIQ-UHFFFAOYSA-N 0 0 517.994 6.923 1 5 KKBFRN COc1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)ccc1OCCCCCOc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1OC ZINC000029043785 561992047 /nfs/dbraw/zinc/99/20/47/561992047.db2.gz FOBJJWDTDGJNKX-UHFFFAOYSA-N 0 0 638.637 7.235 1 5 KKBFRN O=C(CSc1nnc(Cc2ccccc2Nc2c(Cl)cccc2Cl)o1)c1cccc([N+](=O)[O-])c1 ZINC000029123115 561996392 /nfs/dbraw/zinc/99/63/92/561996392.db2.gz PXZQWOCXEHETFI-UHFFFAOYSA-N 0 0 515.378 6.594 1 5 KKBFRN C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)NCCO)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000029127903 562000318 /nfs/dbraw/zinc/00/03/18/562000318.db2.gz VVHJUCWECWNANF-OFVILXPXSA-N 0 0 667.807 6.001 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)CCc2ccc(C(F)(F)F)cc2)c(C(=O)c2ccccc2)c1 ZINC000029330136 562013749 /nfs/dbraw/zinc/01/37/49/562013749.db2.gz GXFQPBWIHYWXCP-HEHNFIMWSA-N 0 0 653.613 8.328 1 5 KKBFRN O=C1[C@@H](N2C(=O)c3ccccc3C2=O)[C@H](c2ccccc2)N1c1cc2c3ccccc3ccc2c2ccccc21 ZINC000029318265 562012794 /nfs/dbraw/zinc/01/27/94/562012794.db2.gz BBPOHINRHLHHIY-ACHIHNKUSA-N 0 0 518.572 6.899 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)CCc2ccccc2)c(C(=O)c2ccccc2)c1 ZINC000029320327 562012877 /nfs/dbraw/zinc/01/28/77/562012877.db2.gz QYVYJBOERMMDMF-RELWKKBWSA-N 0 0 585.616 7.309 1 5 KKBFRN CC[C@H](c1ccc(O)cc1)[C@@H](CSCCCCCCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029398389 562019118 /nfs/dbraw/zinc/01/91/18/562019118.db2.gz CQMHPRSNJHHVCH-FTJBHMTQSA-N 0 0 564.708 7.615 1 5 KKBFRN CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)c(CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 ZINC000029401205 562019740 /nfs/dbraw/zinc/01/97/40/562019740.db2.gz FJSQSYFVZJVZQW-DHIUTWEWSA-N 0 0 502.567 5.922 1 5 KKBFRN CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1CCCN1C(=S)Nc1ccccc1[N+](=O)[O-] ZINC000036323793 562055238 /nfs/dbraw/zinc/05/52/38/562055238.db2.gz GUFLJCKYBAWVTR-PQHLKRTFSA-N 0 0 595.725 5.295 1 5 KKBFRN Cc1cccc(C2=NN(c3ccc(Br)cc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000038140539 562063069 /nfs/dbraw/zinc/06/30/69/562063069.db2.gz BVTOSXWCHUPCNT-ISKFKSNPSA-N 0 0 549.381 5.021 3 5 aggregator KKBFRN CCCCN(CCCC)C(=O)C[C@@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000038647468 562072139 /nfs/dbraw/zinc/07/21/39/562072139.db2.gz SGPMBCWVUOBUPW-XMMPIXPASA-N 0 0 514.415 8.171 1 5 KKBFRN CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cccc([N+](=O)[O-])c3)s1)n2CCC(N)=O ZINC000042803429 562088202 /nfs/dbraw/zinc/08/82/02/562088202.db2.gz AKGWEJVJZZONQM-ZRDIBKRKSA-N 0 0 594.653 5.581 1 5 KKBFRN CC(/C=C/C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C ZINC000095913368 560056807 /nfs/dbraw/zinc/05/68/07/560056807.db2.gz DYUUPIKEWLHQGQ-PDOQOGMNSA-N 0 0 584.885 9.615 1 5 biogenic,in-vitro KKBFRN COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CC[N+](C)([O-])[C@H]5C2)CCN1C ZINC000085949541 560066275 /nfs/dbraw/zinc/06/62/75/560066275.db2.gz YSJFSRXIDTYKBR-FMNPBKIESA-N 0 0 592.692 7.264 1 5 biogenic,in-vitro KKBFRN Fc1cccc(Cl)c1-c1nc2c([nH]1)c1ccc(Br)cc1c1cc(Br)ccc21 ZINC000045257079 562659939 /nfs/dbraw/zinc/65/99/39/562659939.db2.gz UOIXIOQERCYYHB-UHFFFAOYSA-N 0 0 504.584 7.854 1 5 KKBFRN c1c2ccccc2n2c1c1ccccc1nc2-c1ccc(Oc2ccc(-c3nc4ccccc4c4cc5ccccc5n43)cc2)cc1 ZINC000049672575 562668355 /nfs/dbraw/zinc/66/83/55/562668355.db2.gz CDQWZUMQTPEBPC-UHFFFAOYSA-N 0 0 602.697 10.721 1 5 KKBFRN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(ncn4c(=O)c5cc(Br)ccc5nc34)n2)cc1 ZINC000049757357 562675934 /nfs/dbraw/zinc/67/59/34/562675934.db2.gz CVJJSTKWUDBARQ-UHFFFAOYSA-N 0 0 527.809 6.849 1 5 KKBFRN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(ncn4c(=O)c5cc(Br)cc(Br)c5nc34)n2)cc1 ZINC000049762121 562676354 /nfs/dbraw/zinc/67/63/54/562676354.db2.gz DWBNFDNXNTWLMZ-UHFFFAOYSA-N 0 0 606.705 7.612 1 5 KKBFRN CCCCCCN(C(=O)c1cccc([N+](=O)[O-])c1)[C@H](CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC ZINC000049762628 562676672 /nfs/dbraw/zinc/67/66/72/562676672.db2.gz MMCRCJDEHFMFFT-AREMUKBSSA-N 0 0 542.636 6.476 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1cccc(Cl)c1)C(C)(C)O2 ZINC000049889470 562692126 /nfs/dbraw/zinc/69/21/26/562692126.db2.gz ZTKGYBSMPMOPPR-YBKGWWTBSA-N 0 0 570.041 6.337 1 5 KKBFRN COc1ccc(CNC(=O)c2ccc(N3CCC4(CC(c5ccc(Cl)cc5)=NO4)CC3)c([N+](=O)[O-])c2)cc1 ZINC000059938835 562702494 /nfs/dbraw/zinc/70/24/94/562702494.db2.gz JCLSYTCBYBZPQA-UHFFFAOYSA-N 0 0 535.000 5.350 3 5 KKBFRN CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccccc2[N+](=O)[O-])c(=O)c2ccc(C)nc21 ZINC000064532177 562707457 /nfs/dbraw/zinc/70/74/57/562707457.db2.gz CKIHYDMDVSDJKX-DEOSSOPVSA-N 0 0 521.533 5.371 1 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc5ccc6cccc7ccc3c5c67)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000064550007 562708213 /nfs/dbraw/zinc/70/82/13/562708213.db2.gz AHSUETVPEKJRGY-NVNCCIFVSA-N 0 0 599.639 7.123 1 5 KKBFRN O=C1c2ccccc2[C@@](OC[C@@H]2CCCC[C@@H]2CO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000066111917 562711914 /nfs/dbraw/zinc/71/19/14/562711914.db2.gz APLYKYGEQQYCBX-BXOOBUKZSA-N 0 0 521.013 5.921 1 5 KKBFRN O=[N+]([O-])c1ccc([C@@H]2O[C@@H](c3cc(C(F)(F)F)nc4c3cccc4C(F)(F)F)[C@H]3CCCCN32)cc1 ZINC000066259798 562715313 /nfs/dbraw/zinc/71/53/13/562715313.db2.gz FKYZZNRYHGVKQR-COPCDDAFSA-N 0 0 511.422 6.805 1 5 KKBFRN CC(C)(C)OC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1 ZINC000071318472 562718534 /nfs/dbraw/zinc/71/85/34/562718534.db2.gz ATVYSSLBCVWONP-UHFFFAOYSA-N 0 0 531.535 5.831 1 5 KKBFRN CCCCCCN(C(=O)CCCCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@H](C(=O)NCCCC)C1CCCCC1 ZINC000072104577 562720525 /nfs/dbraw/zinc/72/05/25/562720525.db2.gz IRJOYCCYTKYWOS-ZAQUEYBZSA-N 0 0 759.989 8.513 3 5 KKBFRN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)cc1 ZINC000072120063 562723941 /nfs/dbraw/zinc/72/39/41/562723941.db2.gz WKXPHQCJGJHQIH-UHFFFAOYSA-N 0 0 669.729 7.334 1 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)c5ccc([N+](=O)[O-])cc5)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000072123733 562724927 /nfs/dbraw/zinc/72/49/27/562724927.db2.gz GUGWGNQYWNYWMM-QIXIFPRPSA-N 0 0 639.617 5.387 1 5 KKBFRN O=C1c2cc(Cl)c(Cl)cc2[C@@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000072126859 562725495 /nfs/dbraw/zinc/72/54/95/562725495.db2.gz FSTCOGMLBKOPIX-SANMLTNESA-N 0 0 547.822 6.201 1 5 KKBFRN CN(CCc1ccccc1)C(=O)c1cccc(NC(=O)Cc2cccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)c2)c1 ZINC000072127053 562725675 /nfs/dbraw/zinc/72/56/75/562725675.db2.gz APTOKGRVGSUEBG-LJAQVGFWSA-N 0 0 683.787 5.130 3 5 KKBFRN O=C(CN1CCOCC1)N1CCC(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 ZINC000072148888 562729932 /nfs/dbraw/zinc/72/99/32/562729932.db2.gz APOWQGDXINRTKI-UHFFFAOYSA-N 0 0 677.727 6.811 1 5 KKBFRN Cc1cc(Oc2ccnc3c2cccc3[N+](=O)[O-])ccc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000072172340 562730710 /nfs/dbraw/zinc/73/07/10/562730710.db2.gz VAKDECGAGSARNP-UHFFFAOYSA-N 0 0 535.400 7.534 1 5 KKBFRN O=[N+]([O-])c1cccc(NC(P(=O)(Oc2ccccc2)Oc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1 ZINC000072181326 562732684 /nfs/dbraw/zinc/73/26/84/562732684.db2.gz BXOKDPXEGOZPQG-UHFFFAOYSA-N 0 0 616.503 8.993 1 5 KKBFRN CC(C)OP(=O)(OC(C)C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(P(=O)(OC(C)C)OC(C)C)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000082181566 562741820 /nfs/dbraw/zinc/74/18/20/562741820.db2.gz CPWAIFJLZBUQRK-UHFFFAOYSA-N 0 0 654.554 7.458 1 5 KKBFRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[C@@H](c3ccco3)C2)cc1 ZINC000082186080 562742407 /nfs/dbraw/zinc/74/24/07/562742407.db2.gz KITQOAPFDISHBJ-XMMPIXPASA-N 0 0 625.641 5.054 1 5 KKBFRN COc1cc2c(c3oc4c(C)cccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 ZINC000084615361 562744466 /nfs/dbraw/zinc/74/44/66/562744466.db2.gz WJPRDRIKAUVCAO-KXVFYNJYSA-N 0 0 716.780 6.174 1 5 KKBFRN COc1cc2c(c3oc4ccc(C)cc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 ZINC000084615365 562744469 /nfs/dbraw/zinc/74/44/69/562744469.db2.gz HKTXFVWXZLHUBT-KXVFYNJYSA-N 0 0 716.780 6.174 1 5 KKBFRN CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000095567263 562765644 /nfs/dbraw/zinc/76/56/44/562765644.db2.gz QYWVXAUSHZXULJ-XEVVZDEMSA-N 0 0 555.631 5.956 3 5 KKBFRN CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)cc1 ZINC000095568390 562766586 /nfs/dbraw/zinc/76/65/86/562766586.db2.gz QKKYMBQXJHDZQF-NDEPHWFRSA-N 0 0 669.760 5.088 3 5 KKBFRN COC(=O)C1CCN(c2cc(Cl)c(C(=O)Nc3cc(-c4nc5ccccc5s4)ccc3OC)cc2[N+](=O)[O-])CC1 ZINC000095585162 562773510 /nfs/dbraw/zinc/77/35/10/562773510.db2.gz KNUWGELIUSZQRV-UHFFFAOYSA-N 0 0 581.050 6.175 1 5 KKBFRN CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)[C@@H]1CON(C(=S)Nc2ccccc2[N+](=O)[O-])[C@@H]14 ZINC000095586271 562773859 /nfs/dbraw/zinc/77/38/59/562773859.db2.gz GJYUXKFMVNIZSK-PMLZTYGESA-N 0 0 555.741 6.500 1 5 KKBFRN COc1cc2cccnc2c(N[C@@H](C)CCCN[C@H](c2nnnn2C(C)(C)C)c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)c1 ZINC000095590991 562775487 /nfs/dbraw/zinc/77/54/87/562775487.db2.gz ZRUBUTBWUZCZQI-RYRLNICXSA-N 0 0 670.775 5.027 1 5 KKBFRN COc1cc2cccnc2c(N[C@H](C)CCCN[C@@H](c2nnnn2C(C)(C)C)c2cccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)c2)c1 ZINC000095591327 562775538 /nfs/dbraw/zinc/77/55/38/562775538.db2.gz CSFKMVHCMLIAMJ-YETRJBRWSA-N 0 0 670.775 5.027 1 5 KKBFRN O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccc(F)cc3)=NN2c2ccccc2)c1 ZINC000096906308 562798751 /nfs/dbraw/zinc/79/87/51/562798751.db2.gz OLGABMSPGJJPDS-LJAQVGFWSA-N 0 0 503.537 6.942 1 5 KKBFRN O=[N+]([O-])c1ccc(OCc2nc3ccc(Br)cc3n2S(=O)(=O)c2ccccc2Cl)cc1 ZINC000096914510 562800789 /nfs/dbraw/zinc/80/07/89/562800789.db2.gz QJFANGDGLXVQPD-UHFFFAOYSA-N 0 0 522.764 5.176 1 5 KKBFRN CCOc1ccc2nc(NC(=O)C3=C(C)NC(C)=C(C(=O)Nc4nc5ccc(OCC)cc5s4)C3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000096940469 562804987 /nfs/dbraw/zinc/80/49/87/562804987.db2.gz KRAIUBAFGPQZOE-UHFFFAOYSA-N 0 0 670.773 7.124 1 5 KKBFRN COc1cc([C@@H]2CC(c3cccc4ccccc43)=NN2C(C)=O)ccc1OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 ZINC000098082378 562805261 /nfs/dbraw/zinc/80/52/61/562805261.db2.gz RMYAIZIZHGGFSL-PMERELPUSA-N 0 0 576.613 5.673 1 5 KKBFRN Fc1ccc(COc2cccc(-n3cc(Cn4c5ccccc5c5nc6ccccc6nc54)nn3)c2)cc1 ZINC000098083160 562805374 /nfs/dbraw/zinc/80/53/74/562805374.db2.gz LYYQBGHAFMTOTP-UHFFFAOYSA-N 0 0 500.537 6.085 1 5 KKBFRN O=C(c1ccc(-n2c(=O)c3ccccc3nc2-c2ccccc2)cc1)N1N=C(c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000098083930 562805574 /nfs/dbraw/zinc/80/55/74/562805574.db2.gz UDMIIQOXPNCSHD-MGBGTMOVSA-N 0 0 591.627 6.952 1 5 KKBFRN O=[N+]([O-])c1ccc(Nc2nc(Nc3ccc(O)cc3)nc(N3CCN(C(=S)Nc4ccnc5cc(Cl)ccc54)CC3)n2)cc1 ZINC000098085473 562805848 /nfs/dbraw/zinc/80/58/48/562805848.db2.gz YNPMZALNNAVHAN-UHFFFAOYSA-N 0 0 629.106 5.693 1 5 KKBFRN CCOC(=O)c1cc(=O)oc2c1c1ccccc1c1c2[C@H](OC(=O)c2cccc(Cl)c2)[C@H](O)C(C)(C)O1 ZINC000098085383 562805863 /nfs/dbraw/zinc/80/58/63/562805863.db2.gz ALUHVYZHOZSXGB-DQEYMECFSA-N 0 0 522.937 5.206 1 5 KKBFRN Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2N=C(c3ccccc3)C[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000098085711 562805885 /nfs/dbraw/zinc/80/58/85/562805885.db2.gz XRIZCMOTRZKCIR-GDLZYMKVSA-N 0 0 529.556 5.594 1 5 KKBFRN CC[C@H]1NC(C)=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCN(Cc1ccccc1)Cc1ccc2ccccc2c1 ZINC000100828616 562808101 /nfs/dbraw/zinc/80/81/01/562808101.db2.gz DWPIULWADWSURU-FKIXUGDISA-N 0 0 636.749 8.293 1 5 KKBFRN CC[C@@H]1NC(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCN(Cc1ccccc1)Cc1ccc2ccccc2c1 ZINC000100828619 562808109 /nfs/dbraw/zinc/80/81/09/562808109.db2.gz DWPIULWADWSURU-UIVBCSKOSA-N 0 0 636.749 8.293 1 5 KKBFRN O=C1Nc2cccc(Cl)c2/C1=C\c1ccc2ccc3ccc(/C=C4/C(=O)Nc5cccc(Cl)c54)nc3c2n1 ZINC000102025650 562812566 /nfs/dbraw/zinc/81/25/66/562812566.db2.gz GGJIHYZPXXKEPJ-IWGRKNQJSA-N 0 0 535.390 7.075 1 5 KKBFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)N=C(SCc2cccc(Cl)c2)N1 ZINC000102265419 562813047 /nfs/dbraw/zinc/81/30/47/562813047.db2.gz AOOZBGNPORINSS-HSZRJFAPSA-N 0 0 510.978 6.234 1 5 KKBFRN COC(=O)c1ccc2c(c1)c(NCCCNC(=O)Nc1ccccc1)c1c3cc(Br)ccc3nc-1n2C ZINC000103146972 562814516 /nfs/dbraw/zinc/81/45/16/562814516.db2.gz UGZCIJIYASNTQM-UHFFFAOYSA-N 0 0 560.452 6.004 1 5 KKBFRN O=C(NCCn1c(=O)c2cc([N+](=O)[O-])ccc2nc1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000103170329 562814744 /nfs/dbraw/zinc/81/47/44/562814744.db2.gz XTRYILDWOLFTMM-UHFFFAOYSA-N 0 0 531.878 5.466 1 5 KKBFRN O=c1cc(COc2cccc(OCc3cc(=O)oc4c5ccccc5ccc34)c2)c2ccc3ccccc3c2o1 ZINC000103201420 562816102 /nfs/dbraw/zinc/81/61/02/562816102.db2.gz XQHPILCQJMIXDY-UHFFFAOYSA-N 0 0 526.544 7.364 1 5 KKBFRN O=c1cc(COc2cccc(OCc3cc(=O)oc4ccc5ccccc5c34)c2)c2c(ccc3ccccc32)o1 ZINC000103201343 562816131 /nfs/dbraw/zinc/81/61/31/562816131.db2.gz SFBYWQHDYWQBAQ-UHFFFAOYSA-N 0 0 526.544 7.364 1 5 KKBFRN COc1ccc([C@H]2CC(c3cc4cc(O)ccc4o3)=NN2C(=O)Cn2c3ccccc3c3nc4ccccc4nc32)cc1 ZINC000103212705 562816773 /nfs/dbraw/zinc/81/67/73/562816773.db2.gz XONPRZOXYWYNLW-GDLZYMKVSA-N 0 0 567.605 6.576 1 5 KKBFRN COc1ccc([C@@H]2CC(c3cc4cc(O)ccc4o3)=NN2C(=O)Cn2c3ccccc3c3nc4ccccc4nc32)cc1 ZINC000103212701 562816774 /nfs/dbraw/zinc/81/67/74/562816774.db2.gz XONPRZOXYWYNLW-LJAQVGFWSA-N 0 0 567.605 6.576 1 5 KKBFRN O=C(/C=C/c1ccccc1[N+](=O)[O-])N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1cc2ccccc2nc1Cl ZINC000103215693 562817087 /nfs/dbraw/zinc/81/70/87/562817087.db2.gz FJYCRLACDSBROO-LECAJKHHSA-N 0 0 529.896 5.637 1 5 KKBFRN O=C(/C=C/c1ccccc1O)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1cc2ccccc2nc1Cl ZINC000103219754 562817400 /nfs/dbraw/zinc/81/74/00/562817400.db2.gz DPMGNYKLICHPJQ-XZXPPUMWSA-N 0 0 500.898 5.435 1 5 KKBFRN O=C(/C=C/c1ccc(O)cc1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1cc2ccccc2nc1Cl ZINC000103219764 562817416 /nfs/dbraw/zinc/81/74/16/562817416.db2.gz ABWWSKGZEDOCHF-FESLSTPNSA-N 0 0 500.898 5.435 1 5 KKBFRN C/C(=C\C(=O)OC(C)(C)C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] ZINC000103221551 562817477 /nfs/dbraw/zinc/81/74/77/562817477.db2.gz GQPGXBKABVUGCP-FMIVXFBMSA-N 0 0 501.841 6.462 1 5 KKBFRN COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCNc3ccc([N+](=O)[O-])cc3)[C@@H]12 ZINC000103224903 562817606 /nfs/dbraw/zinc/81/76/06/562817606.db2.gz SQLBBVPFLWCHOK-GJJQDPDKSA-N 0 0 565.714 8.170 1 5 KKBFRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c(F)c1 ZINC000103244269 562819764 /nfs/dbraw/zinc/81/97/64/562819764.db2.gz HOAWXSZLDPJKFJ-KPKJPENVSA-N 0 0 542.489 5.367 1 5 KKBFRN O=[N+]([O-])c1ccc([C@@H]2O[C@H]3C(c4ccc(Cl)cc4)=Nc4ccccc4N3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000140794133 562833387 /nfs/dbraw/zinc/83/33/87/562833387.db2.gz HWEMHNXMYAJNGD-KCHLEUMXSA-N 0 0 526.936 6.936 1 5 KKBFRN CC1=CC[C@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@@H]1[C@](C)(O)CC[C@@H]2OC(C)(C)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)CC[C@]21C ZINC000150606138 562847845 /nfs/dbraw/zinc/84/78/45/562847845.db2.gz WNRHZHQXEHXFQD-LACLKVMISA-N 0 0 625.847 7.795 1 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)Cc3ccc5ccccc5c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc2nc3ccccc3nc21 ZINC000150610309 562848342 /nfs/dbraw/zinc/84/83/42/562848342.db2.gz NWKDLGADBFXXLH-HWRCDAILSA-N 0 0 624.649 6.435 1 5 KKBFRN O=C([N-]S(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccccc1Cl ZINC000165318231 562850120 /nfs/dbraw/zinc/85/01/20/562850120.db2.gz XQZGZOOZKRXZLK-UHFFFAOYSA-N 0 0 830.791 8.640 1 5 KKBFRN O=C([N-]S(=O)(=O)c1ccc(NCC2CCOCC2)cc1)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc([N+](=O)[O-])c1 ZINC000165320982 562850122 /nfs/dbraw/zinc/85/01/22/562850122.db2.gz RSHWKIXZALCTPW-UHFFFAOYSA-N 0 0 796.346 7.987 1 5 KKBFRN O=C([N-]S(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(Cl)cc1 ZINC000165373959 562850151 /nfs/dbraw/zinc/85/01/51/562850151.db2.gz AZXAYANTZWHYLK-UHFFFAOYSA-N 0 0 830.791 8.640 1 5 KKBFRN O=[N+]([O-])c1cccc(C([P@@]2(=O)Oc3ccccc3CN2c2ccc(F)c(Cl)c2)[P@@]2(=O)Oc3ccccc3CN2c2ccc(F)c(Cl)c2)c1 ZINC000169291655 562851938 /nfs/dbraw/zinc/85/19/38/562851938.db2.gz XRCRSLIQUFTAOM-URZIEALYSA-N 0 0 728.412 10.763 1 5 KKBFRN CCCNC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1 ZINC000169328725 562858394 /nfs/dbraw/zinc/85/83/94/562858394.db2.gz SVQVTOASDHWZRZ-UHFFFAOYSA-N 0 0 516.524 5.016 1 5 KKBFRN CCC[C@H](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)O[C@@H](CC)CCC ZINC000169339581 562860395 /nfs/dbraw/zinc/86/03/95/562860395.db2.gz XRUFIMADJGLPLH-FKWFRFQNSA-N 0 0 775.878 5.515 1 5 KKBFRN CC(C)C(=O)N(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000169713960 562871247 /nfs/dbraw/zinc/87/12/47/562871247.db2.gz LKNFDSRIORPFMJ-RNLARARDSA-N 0 0 563.661 6.835 1 5 KKBFRN COc1ccc(C)cc1N1C(=O)[C@@H]2ON(Cc3ccc(CC(N)=O)cc3)[C@@H](c3c4ccccc4c(Cl)c4ccccc43)[C@@H]2C1=O ZINC000195502481 562872037 /nfs/dbraw/zinc/87/20/37/562872037.db2.gz SXJXYJHWTUANAW-FZCBKRAZSA-N 0 0 620.105 6.038 1 5 KKBFRN C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000198564658 562872798 /nfs/dbraw/zinc/87/27/98/562872798.db2.gz LJCFZGSEPCINDX-NRFANRHFSA-N 0 0 553.640 6.159 1 5 KKBFRN COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3oc4cc(-c5c[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)n5)c(C)cc4c(=O)c3c2)c[nH]1)C(C)C ZINC000223856294 562880190 /nfs/dbraw/zinc/88/01/90/562880190.db2.gz CZXBJRUXKNCXAX-YVYLOCOQSA-N 0 0 794.910 6.123 1 5 KKBFRN COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCn1ccnc1[N+](=O)[O-] ZINC000299826187 562883771 /nfs/dbraw/zinc/88/37/71/562883771.db2.gz YAPKZXYUODCTSV-UHFFFAOYSA-N 0 0 514.945 5.919 1 5 KKBFRN COc1ccc(/C=C/C(=O)O[C@@H]2c3c(cc(OC)c4c(=O)c5cc6ccccc6nc5n(C)c43)OC(C)(C)[C@@H]2OC(=O)/C=C/c2ccc(OC)cc2)cc1 ZINC000299828712 562884594 /nfs/dbraw/zinc/88/45/94/562884594.db2.gz SHUOEBJRPWSQHA-RHQFMOJESA-N 0 0 726.782 7.360 1 5 KKBFRN [O-][N@+]12CCCCC=C[C@H]1C[C@]13C[N@@+]4([O-])CC[C@H]1C(c1nccc5c6ccccc6[nH]c51)=C[C@@](O)(CC/C=C\CCCC4)[C@@H]32 ZINC000299843014 562888951 /nfs/dbraw/zinc/88/89/51/562888951.db2.gz WICBUBMWBCQGEG-HTRXSLPFSA-N 0 0 580.773 6.881 1 5 KKBFRN O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Br)cc1)[C@]1([N+](=O)[O-])C=C3c4ccccc4N(c4ccccc4)[C@@]32[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21 ZINC000299847255 562889857 /nfs/dbraw/zinc/88/98/57/562889857.db2.gz ZTLOLDGPZRPSSH-IQGHLSJTSA-N 0 0 766.402 6.140 1 5 KKBFRN O=[N+]([O-])c1ccc(-c2nn(-c3ccc(Br)cc3)cc2[C@H]2CC(c3ccccc3)=NN2c2ccccc2)cc1 ZINC000299855492 562891678 /nfs/dbraw/zinc/89/16/78/562891678.db2.gz BFCNZZJVMUPHNM-GDLZYMKVSA-N 0 0 564.443 7.566 1 5 KKBFRN O=C(c1ccc(OCCN2CCOCC2)cc1)[C@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000299857858 562892305 /nfs/dbraw/zinc/89/23/05/562892305.db2.gz DEJONHSBCOJCNX-SVBGJNGRSA-N 0 0 618.690 5.081 1 5 KKBFRN COc1ccc(-c2nc3sc(-c4ccccc4Cl)nn3c2-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1 ZINC000299861149 562893167 /nfs/dbraw/zinc/89/31/67/562893167.db2.gz KOYPHBOMMMXAJJ-UHFFFAOYSA-N 0 0 502.943 6.238 1 5 KKBFRN CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cn(-c2ccc(Br)cc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000299864517 562894132 /nfs/dbraw/zinc/89/41/32/562894132.db2.gz RPDXEGVDQSVKNV-RUZDIDTESA-N 0 0 530.382 5.908 1 5 KKBFRN CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cn(-c2ccc(Br)cc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000299865067 562894325 /nfs/dbraw/zinc/89/43/25/562894325.db2.gz SOSJNHGLJNDCDG-RUZDIDTESA-N 0 0 544.409 6.298 1 5 KKBFRN COc1ccc(C2=NN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c2c1C=CC(C)(C)O2 ZINC000299868027 562895010 /nfs/dbraw/zinc/89/50/10/562895010.db2.gz ZGEJFPYYZGSJMI-DEOSSOPVSA-N 0 0 609.657 5.353 1 5 KKBFRN C=Cc1c(C)c2cc3nc(c(CC(=O)NCCN4C(=O)C=CC4=O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000473137260 562901192 /nfs/dbraw/zinc/90/11/92/562901192.db2.gz XNILMMVQSITUGN-HOFKKMOUSA-N 0 0 746.865 5.934 1 5 KKBFRN O=C(Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1)Nc1cccc(C(F)(F)F)c1 ZINC000653779535 562912044 /nfs/dbraw/zinc/91/20/44/562912044.db2.gz OIDMUPZOFRUPIV-UHFFFAOYSA-N 0 0 517.467 7.125 1 5 KKBFRN COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)cc2ccc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)cc2c3Cl)c[nH]1)C(C)C ZINC000653819620 562914066 /nfs/dbraw/zinc/91/40/66/562914066.db2.gz IBDOLBGVBSCDQO-IZVAWUQISA-N 0 0 797.357 7.515 1 5 KKBFRN O=c1c2ccccc2nc(-c2ccc([N+](=O)[O-])cc2)n1C/C=C/c1ccc(-c2cnc3ccccc3n2)cc1 ZINC000653820953 562914093 /nfs/dbraw/zinc/91/40/93/562914093.db2.gz AISWGAKLNYESSM-AATRIKPKSA-N 0 0 511.541 6.295 1 5 KKBFRN O=C1c2cc(I)ccc2Oc2cc([N+](=O)[O-])ccc2N1c1ccc(I)cc1F ZINC000653827934 562914447 /nfs/dbraw/zinc/91/44/47/562914447.db2.gz QNNVEMWCFKVVLD-UHFFFAOYSA-N 0 0 602.097 6.027 1 5 KKBFRN O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2C[C@@H](O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000653848287 562915343 /nfs/dbraw/zinc/91/53/43/562915343.db2.gz HMHIFXMWSBFXSY-HSZRJFAPSA-N 0 0 533.613 6.375 1 5 KKBFRN CC(C)=CCC/C(C)=C\CC/C(C)=C/C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(\C)CC/C=C(/C)CCC=C(C)C ZINC000085924869 571791752 /nfs/dbraw/zinc/79/17/52/571791752.db2.gz BIWLELKAFXRPDE-ZKZMNQNVSA-N 0 0 540.920 13.386 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](O)[C@](C)(O)CCC=C(C)C ZINC000040164401 574410948 /nfs/dbraw/zinc/41/09/48/574410948.db2.gz BMVRDJXDSMPZGO-HVKDRFHSSA-N 0 0 570.902 11.104 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC[C@H](O)[C@](C)(O)CCC=C(C)C ZINC000040164414 574410976 /nfs/dbraw/zinc/41/09/76/574410976.db2.gz SAQBOLDBFLXXPW-NEZCEBQYSA-N 0 0 572.918 11.328 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC[C@H](O)[C@@](C)(O)CCC=C(C)C ZINC000040164416 574410982 /nfs/dbraw/zinc/41/09/82/574410982.db2.gz SAQBOLDBFLXXPW-HECFJYOWSA-N 0 0 572.918 11.328 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@@H]1C=C2[C@](C)(CCCC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(\C)[C@H]1C=C2[C@](C)(CCCC2(C)C)O1 ZINC000085744654 574411330 /nfs/dbraw/zinc/41/13/30/574411330.db2.gz JLFOTJPFBATTLK-NBSQIMNTSA-N 0 0 568.886 11.028 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)[C@H](O)[C@H](O)CC1(C)C ZINC000085882806 574411490 /nfs/dbraw/zinc/41/14/90/574411490.db2.gz RNQDFWZVKBSPOZ-RJLXQHJHSA-N 0 0 584.885 9.518 1 5 endogenous,in-man KKBFRN CC(/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C/C(C)=C/C=C/C=C(C)\C=C/C=C(C)\C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000085965440 574411557 /nfs/dbraw/zinc/41/15/57/574411557.db2.gz DJOWTWWHMWQATC-YNNRUKCASA-N 0 0 602.900 8.713 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@H]1O[C@@]1(C)CCC=C(C)C ZINC000086021102 574411627 /nfs/dbraw/zinc/41/16/27/574411627.db2.gz KAOPTJGOSUTKJR-YDFQLSAMSA-N 0 0 552.887 12.149 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2[C@@](C)(CCCC2(C)C)O1 ZINC000261498876 574413025 /nfs/dbraw/zinc/41/30/25/574413025.db2.gz WEJIOGMJJWSQFC-XCYKQSATSA-N 0 0 568.886 10.788 1 5 endogenous,in-man KKBFRN Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc([N+](=O)[O-])cc43)c2)c1 ZINC000042921347 581092919 /nfs/dbraw/zinc/09/29/19/581092919.db2.gz KYFLIYLKGJJPKB-UHFFFAOYSA-N 0 0 536.596 6.717 1 5 KKBFRN CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000015261743 717111343 /nfs/dbraw/zinc/11/13/43/717111343.db2.gz JMNXFZCXVGEDAC-JIMJEQGWSA-O 0 0 536.711 5.848 1 5 KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H](CO)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000049952403 717130596 /nfs/dbraw/zinc/13/05/96/717130596.db2.gz DIXAJGKTCWDVQY-LCPSOZJMSA-O 0 0 672.864 8.267 1 5 KKBFRN C/C=C1/CN2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1C1=CN2c3ccccc3[C@@]34CC[N@@+]5([O-])CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@@H]45 ZINC000255196908 717171069 /nfs/dbraw/zinc/17/10/69/717171069.db2.gz ASMIZSZGIOMPDZ-QWTWIPCSSA-N 0 0 584.764 6.119 1 5 KKBFRN CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H]2CCC[N@@+]2(C)[O-])s1 ZINC000261113495 717179242 /nfs/dbraw/zinc/17/92/42/717179242.db2.gz IJFBNGVHZYYNAH-YFUNHYBTSA-N 0 0 541.636 5.272 1 5 KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)/C=C\C=C(/C)[C@H]1C=C2[C@@](C)(CCCC2(C)C)O1 ZINC000070454245 291915960 /nfs/dbraw/zinc/91/59/60/291915960.db2.gz WEJIOGMJJWSQFC-XFRDUDRHSA-N 0 0 568.886 10.788 1 5 biogenic,in-vitro KKBFRN Clc1ccc(-c2nnc3c4nnc(-c5ccc(Cl)cc5Cl)n4c4ccccc4n32)c(Cl)c1 ZINC000001628909 561677938 /nfs/dbraw/zinc/67/79/38/561677938.db2.gz HUZVVPZXARPKCM-UHFFFAOYSA-N 0 0 500.176 6.873 1 5 KKBFRN O=C1CS[C@H](c2ccccc2[N+](=O)[O-])N1c1ccc(-n2c(=O)c3ccccc3nc2-c2ccccc2)cc1 ZINC000001645232 561678257 /nfs/dbraw/zinc/67/82/57/561678257.db2.gz OBXPKGBBVTUGBN-GDLZYMKVSA-N 0 0 520.570 5.740 1 5 KKBFRN O=C1CS[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(-n2c(=O)c3ccccc3nc2-c2ccccc2)cc1 ZINC000001645231 561678283 /nfs/dbraw/zinc/67/82/83/561678283.db2.gz SYIDGJRWYFUFAK-GDLZYMKVSA-N 0 0 520.570 5.740 1 5 KKBFRN CO[C@H](COCCCCCCCCCC[C@H](O)c1ccccc1)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000013602624 561721578 /nfs/dbraw/zinc/72/15/78/561721578.db2.gz QJQUHKJNZZIVDW-FTJBHMTQSA-O 0 0 518.652 5.102 1 5 KKBFRN CO[C@H](COCCCCCCCCCC[C@@H](O)c1ccccc1)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000013602618 561721593 /nfs/dbraw/zinc/72/15/93/561721593.db2.gz QJQUHKJNZZIVDW-CLJLJLNGSA-O 0 0 518.652 5.102 1 5 KKBFRN CO[C@H](CCOCCCCCCCCCCCCc1cccc(I)c1)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000026185623 561772518 /nfs/dbraw/zinc/77/25/18/561772518.db2.gz OSMOSINLZUBKNG-MUUNZHRXSA-O 0 0 656.603 6.996 1 5 KKBFRN CCOC(=O)C1=C(C)NC(=O)N(C(=O)OCC(c2ccccc2)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000026473000 561790808 /nfs/dbraw/zinc/79/08/08/561790808.db2.gz ICSFHWOSCPAQNN-SANMLTNESA-N 0 0 529.549 5.467 1 5 KKBFRN N=C(c1ccc(Cl)cc1)N(N)S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1 ZINC000026507412 561796814 /nfs/dbraw/zinc/79/68/14/561796814.db2.gz AMROTWYKDOGHJC-UHFFFAOYSA-N 0 0 550.207 5.891 1 5 KKBFRN C[C@H](c1nc2ccc(Cl)cc2c(=O)n1Cc1ccccc1)N(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 ZINC000026960648 561829608 /nfs/dbraw/zinc/82/96/08/561829608.db2.gz XCSCCUJWPBYVRO-LJQANCHMSA-N 0 0 556.981 6.554 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)c(C(=O)c2ccccc2)c1 ZINC000027186803 561842727 /nfs/dbraw/zinc/84/27/27/561842727.db2.gz GFRAODVKGCQETI-KNTRCKAVSA-N 0 0 639.586 7.938 1 5 KKBFRN Cc1ccccc1CC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000027189529 561843327 /nfs/dbraw/zinc/84/33/27/561843327.db2.gz HFLIKNXHXLCFFT-LVZFUZTISA-N 0 0 585.616 7.227 1 5 KKBFRN CCOC(=O)c1cn(Cc2ccccc2F)c2cc(-c3ccc([N+](=O)[O-])cc3)c(CN(C)Cc3ccccc3)n2c1=O ZINC000027330923 561854909 /nfs/dbraw/zinc/85/49/09/561854909.db2.gz MAEVTULPRYEOKV-UHFFFAOYSA-N 0 0 568.605 5.672 1 5 KKBFRN COc1cc2c(cc1OCCCC(=O)Nc1cc3cccc4ccc5cccc1c5c43)N=C[C@@H]1CCCN1C2=O ZINC000027525159 561865935 /nfs/dbraw/zinc/86/59/35/561865935.db2.gz KMQDKYIBRRZWEU-QHCPKHFHSA-N 0 0 531.612 6.711 1 5 KKBFRN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccccc2Cl)C(C(=O)Nc2cccc([N+](=O)[O-])c2)=C(C)N1 ZINC000027549257 561867584 /nfs/dbraw/zinc/86/75/84/561867584.db2.gz CKSLLDAWVLZXMT-UHFFFAOYSA-N 0 0 547.955 5.669 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccc(Cl)cc2)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1 ZINC000027549589 561867586 /nfs/dbraw/zinc/86/75/86/561867586.db2.gz HYQLQNAAGAKYGB-UHFFFAOYSA-N 0 0 547.955 5.669 1 5 KKBFRN CSc1ccc(C2C(C(=O)Nc3ccc([N+](=O)[O-])cc3)=C(C)NC(C)=C2C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000027549904 561867764 /nfs/dbraw/zinc/86/77/64/561867764.db2.gz LVHAYJPCMDTXTM-UHFFFAOYSA-N 0 0 559.604 5.737 1 5 KKBFRN CCOC(=O)C1=Cc2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(CC)c6CC)c(CC)c5CC)c(CC)c4CC)[C@@H](CC)[C@]31CC ZINC000028006947 561895585 /nfs/dbraw/zinc/89/55/85/561895585.db2.gz KZRLWZDZXYKABK-AJSRXKBESA-N 0 0 632.893 9.769 1 5 KKBFRN CCCCCC(=O)CCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000028231894 561909190 /nfs/dbraw/zinc/90/91/90/561909190.db2.gz HIIKQTFNFSAFPI-AREMUKBSSA-O 0 0 524.700 5.908 1 5 KKBFRN CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCc3cccnc3)c21 ZINC000028522786 561929560 /nfs/dbraw/zinc/92/95/60/561929560.db2.gz YVTGQDZFOYTMQG-UHFFFAOYSA-N 0 0 605.721 5.900 1 5 KKBFRN COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1Cc1ccncc1 ZINC000028524062 561930618 /nfs/dbraw/zinc/93/06/18/561930618.db2.gz GSINFWLTXWGLOB-UHFFFAOYSA-N 0 0 520.615 5.609 1 5 KKBFRN CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NC(C)(C)C)c21 ZINC000028524707 561930952 /nfs/dbraw/zinc/93/09/52/561930952.db2.gz HTPUJIOTUIKCBV-UHFFFAOYSA-N 0 0 570.716 6.104 1 5 KKBFRN COc1ccc([C@H](c2ccc(OC[C@H](O)CN3CCOCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529478 561934220 /nfs/dbraw/zinc/93/42/20/561934220.db2.gz SBEGDLREJOJLEK-GUZYMRFCSA-N 0 0 533.668 6.254 1 5 KKBFRN CN1CCN([C@@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000028638735 561942307 /nfs/dbraw/zinc/94/23/07/561942307.db2.gz VNWTUOHYSUEDJL-FXMCHTCYSA-N 0 0 704.183 7.318 1 5 KKBFRN CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@@]2(OCC)c1cc(OC)c(OC)cc1Cl ZINC000028654312 561946326 /nfs/dbraw/zinc/94/63/26/561946326.db2.gz BGHJDQDOCFQTIP-NSOVKSMOSA-N 0 0 620.511 7.114 1 5 KKBFRN COc1ccc2c(c1)c(Cc1nc(-c3cccc([N+](=O)[O-])c3)cs1)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000028760709 561957915 /nfs/dbraw/zinc/95/79/15/561957915.db2.gz DMJGBJBRUBHJSB-UHFFFAOYSA-N 0 0 517.994 6.923 1 5 KKBFRN CC(C)OCc1ccc2c(c1)c1c3c(c4c5cc(COC(C)C)ccc5n5c4c1n2C[C@H](CO)C5)C(=O)NC3 ZINC000028819565 561965604 /nfs/dbraw/zinc/96/56/04/561965604.db2.gz RUKLNRDHXJTBOD-NRFANRHFSA-N 0 0 525.649 5.618 1 5 KKBFRN C[N+]1(CCO[P@](=O)([O-])OCCCCC=C2CCCCCCCCCCCCCC2)CCOCC1 ZINC000029133899 562003783 /nfs/dbraw/zinc/00/37/83/562003783.db2.gz RWSCNTIOWDXACS-UHFFFAOYSA-O 0 0 502.697 7.169 1 5 KKBFRN O=C1CS[C@H](c2ccccc2[N+](=O)[O-])N1c1ccc(-c2ccc(-n3c(=O)c4ccccc4nc3-c3ccccc3)cc2)cc1 ZINC000029493304 562029357 /nfs/dbraw/zinc/02/93/57/562029357.db2.gz FUXKSXVOGYFNLS-PGUFJCEWSA-N 0 0 596.668 7.407 1 5 KKBFRN COc1ccc2c(c1)[C@@H](c1ccccc1Cl)c1cc(Cl)ccc1N(C(=O)c1ccc([N+](=O)[O-])cc1)C2 ZINC000040877619 562082326 /nfs/dbraw/zinc/08/23/26/562082326.db2.gz DKTHWLKLEZULMH-HHHXNRCGSA-N 0 0 519.384 7.251 1 5 KKBFRN CC(/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C1=C2[C@@](C)(C[C@@H](O)CC2(C)C)OC1 ZINC000085506201 560074608 /nfs/dbraw/zinc/07/46/08/560074608.db2.gz CYOFIOWDSAGDAB-ZIRXUSJCSA-N 0 0 584.885 9.616 1 5 biogenic,in-vitro KKBFRN CC(=C\C=C\C=C(C)\C=C/C=C(C)\C=C\[C@@]12O[C@]1(C)CCCC2(C)C)/C=C\C=C(C)/C=C/[C@@H]1C(C)=CCCC1(C)C ZINC000085489895 560075488 /nfs/dbraw/zinc/07/54/88/560075488.db2.gz WZKNIMMWWQHMCG-KOSVPIFOSA-N 0 0 552.887 11.673 1 5 biogenic,in-vitro KKBFRN O=C(NC(=S)N1CCc2c1cccc2OCCCCCOc1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-] ZINC000043024819 562645064 /nfs/dbraw/zinc/64/50/64/562645064.db2.gz ICJWHFGLDUGVQT-UHFFFAOYSA-N 0 0 540.041 5.954 1 5 KKBFRN O=C(NC(=S)N1CCc2c1cccc2OCCCCCOc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000043078058 562645737 /nfs/dbraw/zinc/64/57/37/562645737.db2.gz FRTJKJVWTAMZEL-UHFFFAOYSA-N 0 0 540.041 5.954 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1cccc(Br)c1)C(C)(C)O2 ZINC000044281380 562653074 /nfs/dbraw/zinc/65/30/74/562653074.db2.gz DLUVQIYDZBAFKG-YBKGWWTBSA-N 0 0 614.492 6.446 1 5 KKBFRN Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCOc1ccc([N+](=O)[O-])cc1)C2 ZINC000049073456 562664260 /nfs/dbraw/zinc/66/42/60/562664260.db2.gz MUMHULYEMXDVHD-UHFFFAOYSA-N 0 0 506.411 5.604 1 5 KKBFRN COc1ccc(NC(=O)N(CCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000049605609 562666122 /nfs/dbraw/zinc/66/61/22/562666122.db2.gz CTCYYHQRYYEETE-UHFFFAOYSA-N 0 0 576.631 5.803 1 5 KKBFRN COc1cc2cccnc2c(N[C@@H](C)CCCN(Cc2ccccc2OC)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000049744984 562673605 /nfs/dbraw/zinc/67/36/05/562673605.db2.gz GOMHHOJCGUAUPA-FQEVSTJZSA-N 0 0 563.054 6.737 1 5 KKBFRN COc1cc2cccnc2c(N[C@H](C)CCCN(Cc2ccccc2OC)C(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000049745331 562673802 /nfs/dbraw/zinc/67/38/02/562673802.db2.gz CMOWQJWCOHXEHF-JOCHJYFZSA-N 0 0 542.636 6.392 1 5 KKBFRN COc1cc2cccnc2c(N[C@@H](C)CCCN(Cc2ccccc2OC)C(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000049745333 562673812 /nfs/dbraw/zinc/67/38/12/562673812.db2.gz CMOWQJWCOHXEHF-QFIPXVFZSA-N 0 0 542.636 6.392 1 5 KKBFRN COc1cc2oc3c(c(OC)cc(OC)c3S(=O)(=O)NC(c3ccccc3)c3ccccc3)c(=O)c2cc1OC ZINC000049792443 562684369 /nfs/dbraw/zinc/68/43/69/562684369.db2.gz XLYOYLBNTSIYNO-UHFFFAOYSA-N 0 0 561.612 5.049 1 5 KKBFRN O=c1c2c(nc3sc4nc5ccccc5nc4n31)nc1c(c2-c2ccc(Cl)cc2)CCC/C1=C/c1ccc(Cl)cc1 ZINC000049802601 562685816 /nfs/dbraw/zinc/68/58/16/562685816.db2.gz GNSJAVGWLMKAIC-MNDPQUGUSA-N 0 0 592.511 8.251 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1ccc(Cl)c(Cl)c1)C(C)(C)O2 ZINC000049823234 562687111 /nfs/dbraw/zinc/68/71/11/562687111.db2.gz MFDPNQGBTUGUEQ-ONJOSTBXSA-N 0 0 646.523 7.561 1 5 KKBFRN COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](OC(C)=O)c3c(cc(OC)c4c(=O)c5cc6ccccc6cc5n(C)c43)OC2(C)C)cc1OC ZINC000049833266 562687647 /nfs/dbraw/zinc/68/76/47/562687647.db2.gz MJFLOMDJUVYDKG-TXUZJNPWSA-N 0 0 637.685 6.271 1 5 KKBFRN Cc1ccc(C(=O)N(CCc2ccccc2)[C@@H](C)c2nc3ccccc3c(=O)n2-c2cccc(Cl)c2C)cc1[N+](=O)[O-] ZINC000049917645 562693672 /nfs/dbraw/zinc/69/36/72/562693672.db2.gz YPTIYKXAFJSMND-QHCPKHFHSA-N 0 0 581.072 7.010 1 5 KKBFRN Cc1ccc(C(=O)N(CCc2ccccc2)[C@H](C)c2nc3ccccc3c(=O)n2-c2cccc(Cl)c2C)cc1[N+](=O)[O-] ZINC000049917646 562693717 /nfs/dbraw/zinc/69/37/17/562693717.db2.gz YPTIYKXAFJSMND-HSZRJFAPSA-N 0 0 581.072 7.010 1 5 KKBFRN COc1ccc2nc3ccc(NCCCCCCNc4ccc5nc6ccc(OC)cc6c(Cl)c5c4)cc3c(Cl)c2c1 ZINC000058538226 562698837 /nfs/dbraw/zinc/69/88/37/562698837.db2.gz GFHSBBJSSUQRHF-UHFFFAOYSA-N 0 0 599.562 9.498 1 5 KKBFRN COc1ccc2nc3ccc(NCCCCNc4ccc5nc6ccc(OC)cc6c(Cl)c5c4)cc3c(Cl)c2c1 ZINC000058541617 562698960 /nfs/dbraw/zinc/69/89/60/562698960.db2.gz QSDFPACQLZFWTJ-UHFFFAOYSA-N 0 0 571.508 8.718 1 5 KKBFRN C[N+](C)(C)[C@H]1CCC[C@@H]1O[P@@](=O)([O-])OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3 ZINC000058592101 562700546 /nfs/dbraw/zinc/70/05/46/562700546.db2.gz XHDNROSBCNATKW-CALLCAODSA-O 0 0 510.720 7.641 1 5 KKBFRN O=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(Cl)c(N5CCCCC5)cc4n3CCCO)n2)ccc1Cl ZINC000059896377 562702495 /nfs/dbraw/zinc/70/24/95/562702495.db2.gz AAUGFCFQCVTDMG-UHFFFAOYSA-N 0 0 575.522 6.402 3 5 KKBFRN CCOC(=O)c1cc2cc(C(c3c[nH]c4ccccc43)c3c[nH]c4ccccc43)c3ccccc3c2oc1=O ZINC000064527931 562707226 /nfs/dbraw/zinc/70/72/26/562707226.db2.gz RMBWTUASANZDMH-UHFFFAOYSA-N 0 0 512.565 7.266 1 5 KKBFRN O=[N+]([O-])c1ccc([C@H]2O[C@@H](c3cc(C(F)(F)F)nc4c3cccc4C(F)(F)F)[C@H]3CCCCN32)cc1 ZINC000066259799 562715319 /nfs/dbraw/zinc/71/53/19/562715319.db2.gz FKYZZNRYHGVKQR-BVYCBKJFSA-N 0 0 511.422 6.805 1 5 KKBFRN CCOP(=O)(OCC)[C@@H](Nc1ccc(I)cc1[N+](=O)[O-])c1ccc(O)c(OC)c1 ZINC000071296435 562717514 /nfs/dbraw/zinc/71/75/14/562717514.db2.gz FYLVEYLWWHOZMZ-GOSISDBHSA-N 0 0 536.259 5.290 1 5 KKBFRN CCOP(=O)(OCC)[C@H](Nc1ccc(I)cc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000071316024 562717787 /nfs/dbraw/zinc/71/77/87/562717787.db2.gz VTKPMRAAPGXYIV-KRWDZBQOSA-N 0 0 524.679 6.230 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4cc(Br)ccc4cc1n3C)[C@H]1OC(=O)O[C@H]1C(C)(C)O2 ZINC000071331607 562719317 /nfs/dbraw/zinc/71/93/17/562719317.db2.gz KBVRERDKOWMRGR-DHIUTWEWSA-N 0 0 510.340 5.364 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4cc(Br)ccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2 ZINC000071405044 562720123 /nfs/dbraw/zinc/72/01/23/562720123.db2.gz CQYJVNTVNKLEET-KAYWLYCHSA-N 0 0 568.420 5.323 1 5 KKBFRN COc1cc2c(OC)c3cc(C)oc(=O)c3c(O)c2c(O)c1-c1c(OC)cc2c(OC)c3cc(C)oc(=O)c3c(O)c2c1O ZINC000072123401 562724688 /nfs/dbraw/zinc/72/46/88/562724688.db2.gz ZFQBRSSPULXABF-UHFFFAOYSA-N 0 0 602.548 5.346 1 5 KKBFRN O=C1c2ccc(Br)cc2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000072126298 562725319 /nfs/dbraw/zinc/72/53/19/562725319.db2.gz BHGUKCNSTKOKTI-AREMUKBSSA-N 0 0 557.828 5.657 1 5 KKBFRN O=C1c2cccc(Cl)c2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000072126876 562725481 /nfs/dbraw/zinc/72/54/81/562725481.db2.gz DWRQUFAXBKEFJN-AREMUKBSSA-N 0 0 513.377 5.548 1 5 KKBFRN CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)cc1 ZINC000072128786 562726344 /nfs/dbraw/zinc/72/63/44/562726344.db2.gz UOBHIIDULFDXMY-LJAQVGFWSA-N 0 0 683.787 5.130 3 5 KKBFRN O=[N+]([O-])c1ccc(-c2nnc(-c3ccc4nc(-c5cnc6ccc(Br)cc6c5)c(Nc5ccc(F)cc5)n4c3)o2)cc1 ZINC000072128882 562726365 /nfs/dbraw/zinc/72/63/65/562726365.db2.gz NKUCWQMSMZJIOW-UHFFFAOYSA-N 0 0 622.414 7.820 1 5 KKBFRN CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)Cc2cccc(NC(=O)C3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)c2)cc1 ZINC000072137509 562728291 /nfs/dbraw/zinc/72/82/91/562728291.db2.gz DLCBQADPXNMNRY-UHFFFAOYSA-N 0 0 683.787 5.130 3 5 KKBFRN Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC(c5cccc(Br)c5)=NO4)CC3)c(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)cc1 ZINC000072137883 562728494 /nfs/dbraw/zinc/72/84/94/562728494.db2.gz DNUPMWKWLFMJRR-UHFFFAOYSA-N 0 0 717.020 7.665 3 5 KKBFRN Cc1c(C(=O)N2C[C@]3(CC(c4cccc(NC(=O)CC(c5ccccc5)c5ccccc5)c4)=NO3)C[C@@H]2C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000072150263 562730083 /nfs/dbraw/zinc/73/00/83/562730083.db2.gz CXJSWAJWSJFGBK-KUFVUHJUSA-N 0 0 676.686 5.235 3 5 KKBFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc([N+](=O)[O-])cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000072174698 562731173 /nfs/dbraw/zinc/73/11/73/562731173.db2.gz MTQAYGZDRZSAEH-HXYXQYRMSA-N 0 0 695.941 10.665 1 5 KKBFRN CCCCC/C=C\C/C=C\CCCCCCCC(=O)C[C@H](COC(=O)c1ccc([N+](=O)[O-])cc1)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000073196675 562735190 /nfs/dbraw/zinc/73/51/90/562735190.db2.gz SVZYTEKKTSFUFQ-QLXVIALPSA-N 0 0 636.742 8.658 1 5 KKBFRN O=[N+]([O-])c1ccc([C@H]2O[C@@H](c3cc(C(F)(F)F)nc4c3cccc4C(F)(F)F)[C@H]3CCCCN32)s1 ZINC000073198317 562735663 /nfs/dbraw/zinc/73/56/63/562735663.db2.gz ZWWLMIKJYWWBIC-VOBQZIQPSA-N 0 0 517.451 6.867 1 5 KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1[C@H](C(C)(C)O)CC[C@]1(C)O ZINC000073276512 562737314 /nfs/dbraw/zinc/73/73/14/562737314.db2.gz VDFVQEJGOSCZNZ-BARGGLKRSA-N 0 0 570.902 10.793 1 5 KKBFRN Cc1ccc(C)c(COc2cc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2N(C)S(C)(=O)=O)c1 ZINC000082157625 562740934 /nfs/dbraw/zinc/74/09/34/562740934.db2.gz NMHHTSZMZUUEQK-UHFFFAOYSA-N 0 0 517.991 5.092 1 5 KKBFRN Cc1nc(NCCCNc2ccnc3cc(Cl)ccc32)nc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OC(C)C ZINC000084632066 562745500 /nfs/dbraw/zinc/74/55/00/562745500.db2.gz VCEBTDHLDDPAQO-UHFFFAOYSA-N 0 0 535.004 6.041 1 5 KKBFRN O=C1NCc2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)CNC(=O)c2cccc(c2)OCc2cc(cc([N+](=O)[O-])c2)COc2cccc1c2 ZINC000084652580 562746577 /nfs/dbraw/zinc/74/65/77/562746577.db2.gz FFTLTFMTSYQMNB-UHFFFAOYSA-N 0 0 675.741 8.260 1 5 KKBFRN O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2Cc1ccccc1-c1ccccc1Cn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21 ZINC000084671176 562748455 /nfs/dbraw/zinc/74/84/55/562748455.db2.gz IAHMQTMMOZDLLZ-UHFFFAOYSA-N 0 0 716.754 9.124 1 5 KKBFRN COc1ccc(-c2cc(Cn3c4ccccc4nc3Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])on2)cc1 ZINC000095585933 562773800 /nfs/dbraw/zinc/77/38/00/562773800.db2.gz YBNSDOYFTOAECZ-UHFFFAOYSA-N 0 0 503.496 5.716 1 5 KKBFRN CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)[C@@H]1CON(C(=S)Nc2cccc([N+](=O)[O-])c2)[C@@H]14 ZINC000095586095 562773834 /nfs/dbraw/zinc/77/38/34/562773834.db2.gz CFFLWDWEIDAOBN-OEUVZEAVSA-N 0 0 555.741 6.500 1 5 KKBFRN COc1cc2cccnc2c(N[C@H](C)CCCN[C@@H](c2nnnn2C(C)(C)C)c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)c1 ZINC000095590994 562775446 /nfs/dbraw/zinc/77/54/46/562775446.db2.gz ZRUBUTBWUZCZQI-YETRJBRWSA-N 0 0 670.775 5.027 1 5 KKBFRN CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc32)cc1)C(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)S(=O)(=O)c1cccc2cnccc21 ZINC000095608591 562783594 /nfs/dbraw/zinc/78/35/94/562783594.db2.gz RMQWKDYPSCQVRW-BHVANESWSA-N 0 0 780.885 5.035 1 5 KKBFRN CC(C)NC(=O)CN1CCN([C@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 ZINC000095612922 562785912 /nfs/dbraw/zinc/78/59/12/562785912.db2.gz VTOPURJRXKVYKS-FMUSTOKASA-N 0 0 754.844 6.560 1 5 KKBFRN CCOC(=O)c1c(C)nc(NCCCCNc2ccnc3cc(Cl)ccc32)nc1-c1ccccc1[N+](=O)[O-] ZINC000096911414 562800219 /nfs/dbraw/zinc/80/02/19/562800219.db2.gz JVOMNKYMODNGMU-UHFFFAOYSA-N 0 0 535.004 6.043 1 5 KKBFRN COc1cc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C(C)=O)ccc1OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 ZINC000098082587 562805310 /nfs/dbraw/zinc/80/53/10/562805310.db2.gz PESRZWMWLNBYPL-SANMLTNESA-N 0 0 560.998 5.173 1 5 KKBFRN S=c1[nH]nc2c3c4ccccc4nc(-c4ccc(Cl)cc4)c3c(-c3ccccc3)c(-c3ccccc3)n12 ZINC000098085423 562805836 /nfs/dbraw/zinc/80/58/36/562805836.db2.gz WPWHYYSHXHNRCF-UHFFFAOYSA-N 0 0 515.041 8.748 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2cccc([N+](=O)[O-])c2)N=C(SCc2ccc(Cl)cc2)N1 ZINC000102254577 562813016 /nfs/dbraw/zinc/81/30/16/562813016.db2.gz WLESKPMIWQYVED-QHCPKHFHSA-N 0 0 537.985 6.003 1 5 KKBFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)N=C(SCc2ccc(Cl)cc2)N1 ZINC000102265424 562813056 /nfs/dbraw/zinc/81/30/56/562813056.db2.gz FHJICPONNNWMGX-QHCPKHFHSA-N 0 0 510.978 6.234 1 5 KKBFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)N=C(SCc2ccccc2Cl)N1 ZINC000102260792 562813066 /nfs/dbraw/zinc/81/30/66/562813066.db2.gz QQWKTAMMVBMVAV-QHCPKHFHSA-N 0 0 510.978 6.234 1 5 KKBFRN COC(=O)C1=C(C(=O)OC)N(c2ccc(OC)cc2[N+](=O)[O-])C(c2ccc(C)cc2)=C[C@H]1c1ccc(OC)cc1OC ZINC000102939294 562813631 /nfs/dbraw/zinc/81/36/31/562813631.db2.gz PRRIZHZWKVBNTL-QHCPKHFHSA-N 0 0 574.586 5.174 1 5 KKBFRN O=[N+]([O-])c1ccc(SN=S=NSc2cccc(SN=S=NSc3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000102940308 562813632 /nfs/dbraw/zinc/81/36/32/562813632.db2.gz HYVYXFFWUVAIBD-UHFFFAOYSA-N 0 0 568.734 7.831 1 5 KKBFRN Cn1c2nc3ccccc3c-2c(NCCCN2C(=O)CCS[C@H]2c2ccc(Cl)cc2)c2ccccc21 ZINC000103081752 562814220 /nfs/dbraw/zinc/81/42/20/562814220.db2.gz YSNRSOKCLIRSAS-LJAQVGFWSA-N 0 0 515.082 6.951 1 5 KKBFRN COC(=O)c1ccc2nc3n(C)c4ccc(C(=O)OC)cc4c(NCCCNC(=O)Nc4ccccc4)c-3c2c1 ZINC000103142057 562814476 /nfs/dbraw/zinc/81/44/76/562814476.db2.gz VXRZOBMUHRPPNK-UHFFFAOYSA-N 0 0 539.592 5.028 1 5 KKBFRN COc1ccc(/C=C/C(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)O[C@H]2c2cc3ccccc3nc2Cl)cc1 ZINC000103173251 562814951 /nfs/dbraw/zinc/81/49/51/562814951.db2.gz NDKFRWSUUUDGFY-HJTIZKHNSA-N 0 0 514.925 5.738 1 5 KKBFRN C[C@@H]1C[C@@H](C)CN(c2nc(-c3ccc(NCC(=O)Nc4nc5ccc([N+](=O)[O-])cc5s4)cc3)nc(N3C[C@H](C)C[C@H](C)C3)n2)C1 ZINC000103197323 562815900 /nfs/dbraw/zinc/81/59/00/562815900.db2.gz ITAUOUHHUSLTMR-YSFYHYPLSA-N 0 0 629.791 6.072 1 5 KKBFRN O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@H]1/C=C/c1ccccc1 ZINC000103212799 562816778 /nfs/dbraw/zinc/81/67/78/562816778.db2.gz DLTPKMAUYHGURN-DKUDOZJNSA-N 0 0 563.617 6.908 1 5 KKBFRN O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@H]1c1ccccc1[N+](=O)[O-] ZINC000103212694 562816780 /nfs/dbraw/zinc/81/67/80/562816780.db2.gz QZBJHAIQSLEQDO-NDEPHWFRSA-N 0 0 582.576 6.476 1 5 KKBFRN O=C(NN1C(=O)/C(=C/c2cccc(Br)c2)S[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 ZINC000103217164 562817193 /nfs/dbraw/zinc/81/71/93/562817193.db2.gz HUOQPTUZYGBQAU-LRUGRNCASA-N 0 0 586.467 6.984 1 5 KKBFRN COc1ccc([C@@H]2S/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)N2NC(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000103217186 562817202 /nfs/dbraw/zinc/81/72/02/562817202.db2.gz DKUYJXVSQRAVNE-CLNXTWJPSA-N 0 0 537.597 6.231 1 5 KKBFRN COc1ccc(/C=C2\S[C@H](c3cccc([N+](=O)[O-])c3)N(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)cc1 ZINC000103217169 562817211 /nfs/dbraw/zinc/81/72/11/562817211.db2.gz MLBDJMYDWAYTID-FWESEHMYSA-N 0 0 537.597 6.231 1 5 KKBFRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1cc2ccccc2nc1Cl ZINC000103218478 562817260 /nfs/dbraw/zinc/81/72/60/562817260.db2.gz CMNKKJHCFOCPHA-FQKQOIFNSA-N 0 0 529.896 5.637 1 5 KKBFRN Cc1nnsc1C(=O)N(c1ccc(C)c(F)c1)[C@H](C(=O)NC1CCCCC1)c1ccccc1[N+](=O)[O-] ZINC000103218363 562817269 /nfs/dbraw/zinc/81/72/69/562817269.db2.gz SPTVGSBUFKGQLB-QFIPXVFZSA-N 0 0 511.579 5.039 1 5 KKBFRN Cc1snnc1C(=O)N(c1ccc(C)c(F)c1)[C@H](C(=O)NC1CCCCC1)c1ccccc1[N+](=O)[O-] ZINC000103222226 562817455 /nfs/dbraw/zinc/81/74/55/562817455.db2.gz YQQARPOYTULJIX-QHCPKHFHSA-N 0 0 511.579 5.039 1 5 KKBFRN Cc1cc(C)cc(S(=O)(=O)n2c3cc(Cl)ccc3nc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c1 ZINC000103261708 562821477 /nfs/dbraw/zinc/82/14/77/562821477.db2.gz CEGNKESJOBODAS-UHFFFAOYSA-N 0 0 531.015 5.183 1 5 KKBFRN CC1=CC[C@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@@H]1[C@](C)(O)CC[C@@H]2OC(C)(C)[C@@H](OC(=O)c3ccc([N+](=O)[O-])o3)CC[C@]21C ZINC000103268123 562822606 /nfs/dbraw/zinc/82/26/06/562822606.db2.gz BJMALMWTAQGCBC-RIKCHLFZSA-N 0 0 615.808 7.388 1 5 KKBFRN CCCCCCn1c(=O)c2c(C)c3cc4nc(cc5[nH]c(cc6nc(c(c2[nH]3)c1=O)[C@@H](CCC(=O)OC)[C@@H]6C)c(C)c5CC)[C@@]1(C)C4=CC=C(C(=O)OC)[C@@H]1C(=O)OC ZINC000150538904 562844095 /nfs/dbraw/zinc/84/40/95/562844095.db2.gz FDAMJIJYCHKVAL-BAOZNYLKSA-N 0 0 803.957 7.271 1 5 KKBFRN COc1ccc2nc3c(c(C)nn3[C@@H]3O[C@H](COC(=O)c4ccc([N+](=O)[O-])cc4)[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3OC(=O)c3ccc([N+](=O)[O-])cc3)c(Cl)c2c1 ZINC000150574513 562845226 /nfs/dbraw/zinc/84/52/26/562845226.db2.gz ZHFWDGWDIDVPNJ-RWGWTQFJSA-N 0 0 827.115 6.485 1 5 KKBFRN COc1cc([C@@H]2CC(c3ccc(OCc4cn(Cc5ccc([N+](=O)[O-])cc5)nn4)cc3)=NN2C(C)=O)ccc1Oc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 ZINC000150580255 562845449 /nfs/dbraw/zinc/84/54/49/562845449.db2.gz PHTNJCXQBYHDDW-UMSFTDKQSA-N 0 0 744.725 5.860 1 5 KKBFRN COc1ccc(-n2c(=O)c3cc(CCn4c(=O)c5ccccc5nc4-c4ccccc4Cl)ccc3nc2-c2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000150588916 562846052 /nfs/dbraw/zinc/84/60/52/562846052.db2.gz XOWVPFCEMRVDAE-UHFFFAOYSA-N 0 0 690.543 7.896 1 5 KKBFRN Cc1csc(NC(=O)c2ccccc2)c1C(=O)NN1C2=Nc3ccccc3N[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2S[C@@H]1/C=C/c1ccccc1 ZINC000150592834 562846342 /nfs/dbraw/zinc/84/63/42/562846342.db2.gz AJWWQCKGFSVCKX-MXKPVDBISA-N 0 0 686.819 8.216 1 5 KKBFRN CC[C@H]1NC(C)=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCN(Cc1ccccc1)Cc1ccc(Cl)c(Cl)c1 ZINC000150601604 562847255 /nfs/dbraw/zinc/84/72/55/562847255.db2.gz NBAFBKNUOJECSA-PKJZPPGVSA-N 0 0 655.579 8.446 1 5 KKBFRN CC[C@H]1NC(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCN(Cc1ccccc1)Cc1ccc(Cl)c(Cl)c1 ZINC000150601613 562847257 /nfs/dbraw/zinc/84/72/57/562847257.db2.gz NBAFBKNUOJECSA-CIBVVUPNSA-N 0 0 655.579 8.446 1 5 KKBFRN O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc([N+](=O)[O-])c(OCC2CC2)c1 ZINC000150603073 562847345 /nfs/dbraw/zinc/84/73/45/562847345.db2.gz ACPLWVLQDOXSMT-VWLOTQADSA-N 0 0 639.435 6.855 1 5 KKBFRN C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC([C@@H](O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000164133861 562849547 /nfs/dbraw/zinc/84/95/47/562849547.db2.gz CWJNKHAZRAKLJR-VJKWZVKUSA-N 0 0 828.457 8.508 1 5 KKBFRN O=C([N-]S(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(Cl)cc1 ZINC000165211526 562849873 /nfs/dbraw/zinc/84/98/73/562849873.db2.gz PUPRYKVOWVDCIS-UHFFFAOYSA-N 0 0 859.833 7.936 1 5 KKBFRN O=C([N-]S(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccccc1Cl ZINC000165248010 562849944 /nfs/dbraw/zinc/84/99/44/562849944.db2.gz JHYAFUUOUQVMFQ-UHFFFAOYSA-N 0 0 859.833 7.936 1 5 KKBFRN CC1(C)CCC(C[NH+]2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(NC[C@H]5CCOC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 ZINC000165261864 562849967 /nfs/dbraw/zinc/84/99/67/562849967.db2.gz ATFRAPMNMWJHAH-HHHXNRCGSA-N 0 0 864.853 8.024 1 5 KKBFRN CN1CCN(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1 ZINC000165385888 562850160 /nfs/dbraw/zinc/85/01/60/562850160.db2.gz DFNUARNZOOSDCG-UHFFFAOYSA-N 0 0 864.853 7.162 1 5 KKBFRN COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2Cl)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169298656 562852681 /nfs/dbraw/zinc/85/26/81/562852681.db2.gz BKXPSTDRLRHBDC-KMYPOQQFSA-N 0 0 596.039 5.967 1 5 KKBFRN CN1c2c(nn(-c3ccc(-c4nc5cc([N+](=O)[O-])ccc5[nH]4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O ZINC000169307857 562853952 /nfs/dbraw/zinc/85/39/52/562853952.db2.gz FOJHHSRVXADIAD-UHFFFAOYSA-N 0 0 548.584 5.796 1 5 KKBFRN COc1cc(OC)c([C@H](c2ccccc2)c2c(O)c(OC)c3oc4c(O)c(OC)c(OC)c(OC)c4c(=O)c3c2O)cc1OC ZINC000169352645 562863140 /nfs/dbraw/zinc/86/31/40/562863140.db2.gz UVHNJZCZVGNQHK-FQEVSTJZSA-N 0 0 620.607 5.303 1 5 KKBFRN CCc1c(C)c2[nH]c1cc1nc(cc3[nH]c4c(c3C)CCc4c3nc(c2C=O)[C@@H](C)[C@@H]3CCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)[C@@]1(C)CC ZINC000195288701 562871628 /nfs/dbraw/zinc/87/16/28/562871628.db2.gz IXGNGDYGINJNLD-VUSUOFIFSA-N 0 0 794.006 8.182 1 5 KKBFRN COc1cc2cc([Si](C)(C)C)oc2c2c(=O)oc3c4cccc(OCc5ccccc5)c4c(OC)cc3c12 ZINC000195504708 562872042 /nfs/dbraw/zinc/87/20/42/562872042.db2.gz QKKWAAGASGDMQR-UHFFFAOYSA-N 0 0 524.645 6.987 1 5 KKBFRN CC(C)CC[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(C)C)NC(=O)OCc1ccccc1 ZINC000195905642 562872379 /nfs/dbraw/zinc/87/23/79/562872379.db2.gz SWCZPLSYIQCKHS-JHYZPVKISA-N 0 0 803.932 6.007 1 5 KKBFRN COc1cc2c(cc1OCCCCCCn1ccnc1[N+](=O)[O-])ncnc2Nc1cccc(Br)c1 ZINC000299840953 562888714 /nfs/dbraw/zinc/88/87/14/562888714.db2.gz WZOUZPGXWHMMHZ-UHFFFAOYSA-N 0 0 541.406 5.889 1 5 KKBFRN CCc1c2cc3nc(cc4[nH]c(cc5nc(cc([nH]2)c1CC)[C@@]1(CC)C5=CCC(C(=O)OC)=C1C(=O)OC)c(CC)c4CC)C(CC)(CC)C3=O ZINC000299843840 562889064 /nfs/dbraw/zinc/88/90/64/562889064.db2.gz OJJPNQOIIGFOGJ-HUESYALOSA-N 0 0 690.885 8.283 1 5 KKBFRN O=[N+]([O-])c1ccc(C2=NC(=S)N[C@H](c3ccc(OCc4csc(-c5ccccc5)n4)cc3)C2)cc1 ZINC000299850646 562890668 /nfs/dbraw/zinc/89/06/68/562890668.db2.gz CNIYRBXVDYCJOL-DEOSSOPVSA-N 0 0 500.605 5.857 1 5 KKBFRN CC(C)(C)C1CCC(C(=O)N2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 ZINC000299856973 562892047 /nfs/dbraw/zinc/89/20/47/562892047.db2.gz DJQHJBUINLHQDS-UHFFFAOYSA-N 0 0 526.581 5.085 1 5 KKBFRN CC(=O)N(C1=NN(C(C)=O)[C@H](c2cn(-c3ccc(Br)cc3)nc2-c2ccc([N+](=O)[O-])cc2)S1)c1ccccc1 ZINC000299865527 562894444 /nfs/dbraw/zinc/89/44/44/562894444.db2.gz UDYSMYOHJHMNNO-SANMLTNESA-N 0 0 605.474 6.128 1 5 KKBFRN O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3cc4c(cc3Br)OCO4)n2)cc1 ZINC000473089773 562897416 /nfs/dbraw/zinc/89/74/16/562897416.db2.gz LVSOEFZXQRFMPI-LJQANCHMSA-N 0 0 555.435 6.627 1 5 KKBFRN O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2cccc(Br)c2)nc(Cc2ccc(F)cc2)n1 ZINC000473114354 562898917 /nfs/dbraw/zinc/89/89/17/562898917.db2.gz MZBZCIJCLSZGMH-UHFFFAOYSA-N 0 0 537.388 7.563 1 5 KKBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1C(F)(F)F)C2 ZINC000473132407 562900212 /nfs/dbraw/zinc/90/02/12/562900212.db2.gz RWRLZXMZMXIEDI-INIZCTEOSA-N 0 0 503.355 5.354 1 5 KKBFRN COc1cccc(CCN(C(=O)c2ccc(Cl)nc2)[C@@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)c1 ZINC000653699627 562907255 /nfs/dbraw/zinc/90/72/55/562907255.db2.gz SSPNVZHMGUOANZ-HHHXNRCGSA-N 0 0 551.043 5.527 1 5 KKBFRN CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2cccc(OC)c2)ccc1C ZINC000653733661 562909558 /nfs/dbraw/zinc/90/95/58/562909558.db2.gz BPTQBIXLWRQVPY-UHFFFAOYSA-N 0 0 541.568 5.300 1 5 KKBFRN CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1C ZINC000653737439 562909795 /nfs/dbraw/zinc/90/97/95/562909795.db2.gz XSRFLPQQSJJJRZ-UHFFFAOYSA-N 0 0 601.620 5.317 1 5 KKBFRN COc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000653769903 562911794 /nfs/dbraw/zinc/91/17/94/562911794.db2.gz BHQNDESBGPCNLY-SSEXGKCCSA-N 0 0 540.620 5.851 1 5 KKBFRN COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000653866623 562916183 /nfs/dbraw/zinc/91/61/83/562916183.db2.gz MHIWEYWFIYAZMA-ORTIVYRPSA-N 0 0 595.601 5.175 1 5 KKBFRN O=c1oc2ccccc2cc1C1=CSC2=NC3=C(CSc4ccccc43)[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000653873794 562916553 /nfs/dbraw/zinc/91/65/53/562916553.db2.gz LXPHGSNQAIIPIB-SANMLTNESA-N 0 0 523.595 6.676 1 5 KKBFRN CCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)c5ccc([N+](=O)[O-])c([N+](=O)[O-])c5)CC4)cc3)oc2c1 ZINC000653916393 562917903 /nfs/dbraw/zinc/91/79/03/562917903.db2.gz NXWSOGXOCWWCRX-UHFFFAOYSA-N 0 0 571.590 5.289 1 5 KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H](O)[C@](C)(O)CCC=C(C)C ZINC000040164402 574410950 /nfs/dbraw/zinc/41/09/50/574410950.db2.gz BMVRDJXDSMPZGO-FTZRHMSYSA-N 0 0 570.902 11.104 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C ZINC000085882563 574411479 /nfs/dbraw/zinc/41/14/79/574411479.db2.gz WGIYGODPCLMGQH-KAOJQFMJSA-N 0 0 536.888 12.628 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)\C=C\[C@@H]1C(C)=CCCC1(C)C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C=C(/C)CC[C@H]1OC1(C)C ZINC000085882566 574411484 /nfs/dbraw/zinc/41/14/84/574411484.db2.gz CGHSLDCVYVQRJG-ZVIQXGRTSA-N 0 0 552.887 11.839 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)\C=C\C=C(/C)CC/C=C(\C)CO)=C\C=C/C=C(C)\C=C/C=C(C)\C=C/C=C(\C)CC/C=C(\C)CO ZINC000086021166 574411629 /nfs/dbraw/zinc/41/16/29/574411629.db2.gz JEVVKJMRZMXFBT-BONGSULASA-N 0 0 568.886 10.883 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)[C@@H](O)CCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)[C@@H](O)CCC1(C)C ZINC000095619569 574411766 /nfs/dbraw/zinc/41/17/66/574411766.db2.gz GYZWNQLEQAGWGD-MOCYHFFHSA-N 0 0 568.886 10.547 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)[C@@H](O)[C@@H](O)CC1(C)C ZINC000100773827 574411933 /nfs/dbraw/zinc/41/19/33/574411933.db2.gz RNQDFWZVKBSPOZ-JYDMPNEESA-N 0 0 584.885 9.518 1 5 endogenous,in-man KKBFRN CC(=C\C=C/C=C(C)/C=C\C=C(C)/C=C/[C@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O)/C=C\C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C ZINC000100778234 574412173 /nfs/dbraw/zinc/41/21/73/574412173.db2.gz DJOWTWWHMWQATC-NTPRLJEJSA-N 0 0 602.900 8.713 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@H]1C=C2[C@@](C)(C[C@@H](O)CC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(\C)[C@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1 ZINC000100781355 574412284 /nfs/dbraw/zinc/41/22/84/574412284.db2.gz YLUSVJDFTAATNS-AIWSUXKESA-N 0 0 600.884 8.970 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1 ZINC000100784277 574412539 /nfs/dbraw/zinc/41/25/39/574412539.db2.gz YMNKXGQZDVGTFM-PMUDJXHPSA-N 0 0 600.884 8.970 1 5 endogenous,in-man KKBFRN CO[C@@H](COCCCCCCCCCC[C@H](O)c1ccccc1)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000013602621 717108323 /nfs/dbraw/zinc/10/83/23/717108323.db2.gz QJQUHKJNZZIVDW-UIOOFZCWSA-O 0 0 518.652 5.102 1 5 KKBFRN CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H]2CCC[N@+]2(C)[O-])s1 ZINC000261113490 717178814 /nfs/dbraw/zinc/17/88/14/717178814.db2.gz IJFBNGVHZYYNAH-PDALJILYSA-N 0 0 541.636 5.272 1 5 KKBFRN CC1(C)CCc2c3[nH]c4c(O)cccc4c(=O)c3c(O)c([C@H]3CC(C)(C)Oc4cc(O)c5c(=O)c6cccc(O)c6[nH]c5c43)c2O1 ZINC000086032602 291914861 /nfs/dbraw/zinc/91/48/61/291914861.db2.gz YPOUKZJOAMKOEN-SFHVURJKSA-N 0 0 620.658 6.295 1 5 biogenic,in-vitro KKBFRN COc1c2c(c3c4ccccc4c(-c4c5ccccc5c5c6c(c(OC)c7c5c4NCC7)OCO6)c4c3c1CCN4)OCO2 ZINC000085976998 291966960 /nfs/dbraw/zinc/96/69/60/291966960.db2.gz MENINHFAENXWBW-UHFFFAOYSA-N 0 0 584.628 7.377 1 5 biogenic,in-vitro KKBFRN C[N+]1([O-])CCc2cc(O)c3c4c2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1O)CC1=NCCc2cc(c(cc21)O4)O3 ZINC000085991498 291988736 /nfs/dbraw/zinc/98/87/36/291988736.db2.gz ODCQVSILQKLLGC-LLIHCOLESA-N 0 0 548.595 6.474 1 5 biogenic,in-vitro KKBFRN O=C1CS[C@@H](c2ccccc2[N+](=O)[O-])N1c1ccc(-c2ccc(-n3c(=O)c4ccccc4nc3-c3ccccc3)cc2)cc1 ZINC000006006362 561701526 /nfs/dbraw/zinc/70/15/26/561701526.db2.gz FUXKSXVOGYFNLS-DHUJRADRSA-N 0 0 596.668 7.407 1 5 KKBFRN COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](CC(=O)Oc1cccc([N+](=O)[O-])c1)C2 ZINC000005835412 561699070 /nfs/dbraw/zinc/69/90/70/561699070.db2.gz FMMDBKJNHOXPHT-HNNXBMFYSA-N 0 0 523.563 5.005 1 5 KKBFRN O=C(c1ccc(-c2ccccc2[N+](=O)[O-])o1)N1CCc2c3ccccc3[nH]c2[C@@H]1c1ccc2c(c1)OCO2 ZINC000013487956 561715340 /nfs/dbraw/zinc/71/53/40/561715340.db2.gz XYXNYAJEWNAPAN-NDEPHWFRSA-N 0 0 507.502 5.853 1 5 KKBFRN O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCc2c3ccccc3[nH]c2[C@@H]1c1ccc2c(c1)OCO2 ZINC000013487954 561715375 /nfs/dbraw/zinc/71/53/75/561715375.db2.gz FTPNDTDWYBYXCF-NDEPHWFRSA-N 0 0 507.502 5.853 1 5 KKBFRN CC(/C=C/C1=C(C)[C@H](O)C(=O)CC1(C)C)=C\C=C\C(C)=C/C=C/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)[C@H](O)C(=O)CC1(C)C ZINC000017611620 561757050 /nfs/dbraw/zinc/75/70/50/561757050.db2.gz RQWOHGAQECLWCJ-FQHJDXRUSA-N 0 0 596.852 8.905 1 5 aggregator KKBFRN C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Br)c1cc(Br)ccc1[N+](=O)[O-] ZINC000026169867 561769811 /nfs/dbraw/zinc/76/98/11/561769811.db2.gz WLFZVEXWGPAOSU-CIAFOILYSA-N 0 0 613.259 5.773 1 5 KKBFRN CCOC(=O)/C=C/C[C@@H]1CN(Sc2ccc([N+](=O)[O-])cc2)C[C@H](n2nc(C)c3c2nc2ccc(OC)cc2c3Cl)O1 ZINC000026157446 561768298 /nfs/dbraw/zinc/76/82/98/561768298.db2.gz KLLVTAXEJBUYOL-WYCJRWTJSA-N 0 0 598.081 5.879 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)C(C)(C)O2 ZINC000026467850 561790010 /nfs/dbraw/zinc/79/00/10/561790010.db2.gz LPLXUEPEUAELBZ-LOYHVIPDSA-N 0 0 531.605 5.587 1 5 KKBFRN Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2C(=O)c2ccccc2)cc1 ZINC000026579843 561805202 /nfs/dbraw/zinc/80/52/02/561805202.db2.gz ALGWFMPFNMPAQJ-KNTRCKAVSA-N 0 0 585.616 7.227 1 5 KKBFRN CCCCc1nn(-c2ccccc2[N+](=O)[O-])c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026657224 561809685 /nfs/dbraw/zinc/80/96/85/561809685.db2.gz MNYXMYICRPOHBY-UHFFFAOYSA-N 0 0 551.607 5.738 1 5 KKBFRN CCCCCN(CCCCC)C(=O)[C@@H](Cc1c2ccccc2[nH]c1Sc1ccccc1[N+](=O)[O-])NC(=O)c1cnc2ccccc2c1 ZINC000027081262 561835109 /nfs/dbraw/zinc/83/51/09/561835109.db2.gz RRIKTUPIONWPNS-JGCGQSQUSA-N 0 0 651.833 8.326 1 5 KKBFRN CO[C@@H](COCCCCCCCCCCCCc1cccc(I)c1)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000026847084 561826659 /nfs/dbraw/zinc/82/66/59/561826659.db2.gz ZSEKDUVBISKQAJ-MHZLTWQESA-O 0 0 642.576 6.606 1 5 KKBFRN COc1ccc(CN2c3cc4cc(OC)c(OCc5ccccc5)c(OC)c4c4cc(OCc5ccccc5)cc(c34)C2=O)cc1 ZINC000027107116 561840470 /nfs/dbraw/zinc/84/04/70/561840470.db2.gz CJXLFTQDNOGCNC-UHFFFAOYSA-N 0 0 611.694 8.337 1 5 KKBFRN CCOC(CCN1c2cc3c(cc(OC)c(OC(C)C)c3OC)c3c4c(cc(c23)C1=O)OCO4)OCC ZINC000027179252 561841505 /nfs/dbraw/zinc/84/15/05/561841505.db2.gz WWUUKAUGBRLFIR-UHFFFAOYSA-N 0 0 511.571 5.276 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)c2cccc3ccccc32)c(C(=O)c2ccccc2)c1 ZINC000027190127 561843371 /nfs/dbraw/zinc/84/33/71/561843371.db2.gz HBCSRMRSZQLLDI-ZBJSNUHESA-N 0 0 607.622 8.143 1 5 KKBFRN C=C1N=C(c2ccccc2)C(C(=O)OCc2ccccc2)[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)C1C(=O)OCC ZINC000027525136 561865905 /nfs/dbraw/zinc/86/59/05/561865905.db2.gz MKJBPNDMVHMFKS-AOMVISBZSA-N 0 0 524.573 6.660 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccc(Cl)cc2Cl)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1 ZINC000027552694 561868470 /nfs/dbraw/zinc/86/84/70/561868470.db2.gz ALBPPDIZEZKPPL-UHFFFAOYSA-N 0 0 582.400 6.322 1 5 KKBFRN CCCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000027707081 561878966 /nfs/dbraw/zinc/87/89/66/561878966.db2.gz AQMXTPXPZOILAR-UHFFFAOYSA-N 0 0 526.626 5.717 1 5 KKBFRN COC(=O)[C@@H]1Cc2c(ccc(OC)c2Oc2ccc([N+](=O)[O-])cc2)CN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000027718705 561880400 /nfs/dbraw/zinc/88/04/00/561880400.db2.gz CTLDUBFDLUTHIK-MHZLTWQESA-N 0 0 552.583 5.654 1 5 KKBFRN C[N+]1(CCO[P@](=O)([O-])OCCCCCCCCCCC=C2C3CC4CC(C3)CC2C4)CCOCC1 ZINC000027865881 561887775 /nfs/dbraw/zinc/88/77/75/561887775.db2.gz YEZBQQLPVOZUCH-UHFFFAOYSA-O 0 0 512.692 6.490 1 5 KKBFRN O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccc(C(F)(F)F)cc2)cc1 ZINC000028460631 561925027 /nfs/dbraw/zinc/92/50/27/561925027.db2.gz AMSJBYOJAAXDEV-UHFFFAOYSA-N 0 0 521.524 6.761 1 5 KKBFRN O=C(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N[C@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000028464072 561925957 /nfs/dbraw/zinc/92/59/57/561925957.db2.gz YBGOZUJDVQRSAZ-RNPORBBMSA-N 0 0 721.554 5.622 1 5 KKBFRN COC(=O)CCCc1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(CCCC(=O)OC)s2)s1 ZINC000028469874 561926779 /nfs/dbraw/zinc/92/67/79/561926779.db2.gz LXKJHLCACYLUDH-UHFFFAOYSA-N 0 0 544.698 7.231 1 5 KKBFRN CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCc3ccccn3)c21 ZINC000028525383 561931246 /nfs/dbraw/zinc/93/12/46/561931246.db2.gz HXUWKEDEUOOCEF-UHFFFAOYSA-N 0 0 619.748 5.943 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CCOCC2)c(C(=O)c2ccccc2)c1 ZINC000028638163 561941969 /nfs/dbraw/zinc/94/19/69/561941969.db2.gz OOPNVJCAPURWSY-FLHPWEHXSA-N 0 0 656.695 6.750 1 5 KKBFRN N[C@@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1 ZINC000028638889 561942454 /nfs/dbraw/zinc/94/24/54/561942454.db2.gz IOKUPDSNXRQGAR-PMVKFFBRSA-N 0 0 654.601 7.395 1 5 KKBFRN Cc1nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c(=O)n1-c1cccc(Br)c1 ZINC000028646066 561944786 /nfs/dbraw/zinc/94/47/86/561944786.db2.gz CRZYFUJALOXEEA-UHFFFAOYSA-N 0 0 521.212 6.434 1 5 KKBFRN CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1ccccc1O[C@@]2(OCC)c1ccc(OC)cc1 ZINC000028654217 561946269 /nfs/dbraw/zinc/94/62/69/561946269.db2.gz ZJFXFHQQKHRIAW-IZZNHLLZSA-N 0 0 542.013 6.144 1 5 KKBFRN CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@]2(OCC)c1ccc(C)cc1 ZINC000028654267 561946271 /nfs/dbraw/zinc/94/62/71/561946271.db2.gz TVSWOSIKELBANT-IZLXSDGUSA-N 0 0 620.511 7.114 1 5 KKBFRN COc1ccc(C(=O)Nc2ccc3cc4ccc(NC(=O)c5ccc(OC)c(OC)c5)cc4nc3c2)cc1OC ZINC000028712669 561953220 /nfs/dbraw/zinc/95/32/20/561953220.db2.gz XAAYLCLQGJOYLU-UHFFFAOYSA-N 0 0 537.572 5.927 1 5 KKBFRN CC(C)(c1ccc(OCCCCNc2ccc([N+](=O)[O-])c3nonc32)cc1)c1ccc(OCCCCOc2ccc(C3(C(F)(F)F)N=N3)cc2)cc1 ZINC000028862003 561971847 /nfs/dbraw/zinc/97/18/47/561971847.db2.gz GWMFBFMKJJVKHA-UHFFFAOYSA-N 0 0 718.733 9.147 1 5 KKBFRN COCOc1ccc(C(C)(C)c2ccc(OCCCCNc3ccc([N+](=O)[O-])c4nonc43)cc2)cc1 ZINC000028862000 561971865 /nfs/dbraw/zinc/97/18/65/561971865.db2.gz NESFHGSCAUBRLJ-UHFFFAOYSA-N 0 0 506.559 5.711 1 5 KKBFRN N=c1cc2ccc3ccccc3c2nn1CCCCCCCCCCCCn1nc2c(ccc3ccccc32)cc1=N ZINC000028865424 561973353 /nfs/dbraw/zinc/97/33/53/561973353.db2.gz YJHAASWCSOQSND-UHFFFAOYSA-N 0 0 556.758 8.253 1 5 KKBFRN COc1ccc(COP(=O)(Cc2cccc3ccccc32)OCc2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000028950502 561981357 /nfs/dbraw/zinc/98/13/57/561981357.db2.gz KBXBCWXTGOVQKS-UHFFFAOYSA-N 0 0 552.476 6.800 1 5 KKBFRN CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCCc2c(N)[nH]c(N)nc2=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029242589 562010325 /nfs/dbraw/zinc/01/03/25/562010325.db2.gz PNEUFCKBRGHZHK-XMMPIXPASA-N 0 0 687.745 5.004 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)CCc2cccc(C(F)(F)F)c2)c(C(=O)c2ccccc2)c1 ZINC000029321928 562013094 /nfs/dbraw/zinc/01/30/94/562013094.db2.gz LVEPNUWZXQJDNG-CAPFRKAQSA-N 0 0 653.613 8.328 1 5 KKBFRN CC[C@@H](c1ccc(O)cc1)[C@@H](CSCCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029395870 562018518 /nfs/dbraw/zinc/01/85/18/562018518.db2.gz JPEQSZXTYMBFBV-VXKWHMMOSA-N 0 0 508.600 6.055 1 5 KKBFRN CC[C@@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)c(CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 ZINC000029401209 562019720 /nfs/dbraw/zinc/01/97/20/562019720.db2.gz FJSQSYFVZJVZQW-XZOQPEGZSA-N 0 0 502.567 5.922 1 5 KKBFRN CCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)c1nc2cc(Cl)c([N+](=O)[O-])cc2o1 ZINC000029479600 562027058 /nfs/dbraw/zinc/02/70/58/562027058.db2.gz MBDIZYCPOJANOS-UHFFFAOYSA-N 0 0 650.201 9.033 1 5 KKBFRN CC(C)C(=O)N(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000036189687 562050997 /nfs/dbraw/zinc/05/09/97/562050997.db2.gz LKNFDSRIORPFMJ-UHTGLIGESA-N 0 0 563.661 6.835 1 5 KKBFRN COc1cc(C2SCCS2)cc(Br)c1Oc1cc(C)c(C(F)(F)F)cc1[N+](=O)[O-] ZINC000040565394 562077905 /nfs/dbraw/zinc/07/79/05/562077905.db2.gz SZCAHYJYOHYXRW-UHFFFAOYSA-N 0 0 510.353 6.964 1 5 KKBFRN CCCCOc1cc2oc3cc(OCCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C ZINC000040878477 562082481 /nfs/dbraw/zinc/08/24/81/562082481.db2.gz YJECLZOANRGWIU-UHFFFAOYSA-N 0 0 522.682 8.036 1 5 KKBFRN Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCc1cc(N)nc2c4ccccc4ccc12)C3 ZINC000085594065 560064763 /nfs/dbraw/zinc/06/47/63/560064763.db2.gz PXYZKBBIXLCRBV-NCXXJVAISA-N 0 0 580.637 5.506 1 5 biogenic,in-vitro KKBFRN Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCc1cc(N)nc2c4ccccc4ccc12)C3 ZINC000085594066 560064790 /nfs/dbraw/zinc/06/47/90/560064790.db2.gz PXYZKBBIXLCRBV-TVMHKENRSA-N 0 0 580.637 5.506 1 5 biogenic,in-vitro KKBFRN CC(=C\C=C\C=C(C)\C=C/C=C(C)\C=C\[C@@H]1C(C)=CCCC1(C)C)/C=C\C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C ZINC000085489900 560075482 /nfs/dbraw/zinc/07/54/82/560075482.db2.gz QABFXOMOOYWZLZ-ATCNERSRSA-N 0 0 536.888 12.318 1 5 biogenic,in-vitro KKBFRN O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@H](O)Cn3ccc(-c4cccc(Cl)c4)n3)c(Cc3ccccc3)cc2c1 ZINC000043022550 562644982 /nfs/dbraw/zinc/64/49/82/562644982.db2.gz ZZCGMBSVUKTOSD-WJOKGBTCSA-N 0 0 595.030 7.916 1 5 KKBFRN O=C(NC(=S)N1CCc2c1cccc2OCCCCCOc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000043123195 562646246 /nfs/dbraw/zinc/64/62/46/562646246.db2.gz OLQLTUSVVNFEPC-UHFFFAOYSA-N 0 0 540.041 5.954 1 5 KKBFRN C[N+](C)(C)CCO[P@@](=O)([O-])OCCCCCCCCCCCCCCCc1ccc(I)cc1 ZINC000043524139 562648951 /nfs/dbraw/zinc/64/89/51/562648951.db2.gz RHBWKZSIUHIVGB-UHFFFAOYSA-O 0 0 596.551 7.745 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)c1ccccc1)C(C)(C)O2 ZINC000043524513 562649057 /nfs/dbraw/zinc/64/90/57/562649057.db2.gz UIBKRGGPQHCWQG-FIRIVFDPSA-N 0 0 551.595 5.854 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1ccccc1Cl)C(C)(C)O2 ZINC000044359064 562655436 /nfs/dbraw/zinc/65/54/36/562655436.db2.gz VITIHSCKNMQGJW-DTQSUABJSA-N 0 0 612.078 6.907 1 5 KKBFRN Cc1ccc(S(=O)(=O)Cc2nc3ccc([N+](=O)[O-])cc3c(Nc3cccc(C(F)(F)F)c3)n2)cc1 ZINC000045287546 562660260 /nfs/dbraw/zinc/66/02/60/562660260.db2.gz AKLZENGHRGFEAT-UHFFFAOYSA-N 0 0 502.474 5.583 1 5 KKBFRN c1c2ccccc2n2c1c1ccccc1nc2-c1ccc(-c2nc3ccccc3c3cc4ccccc4n32)cc1 ZINC000049049583 562663777 /nfs/dbraw/zinc/66/37/77/562663777.db2.gz INBUSVRDNOOZKU-UHFFFAOYSA-N 0 0 510.600 8.929 1 5 KKBFRN O=C(CSc1snnc1-c1ccc(Br)cc1Br)Nc1ccccc1[N+](=O)[O-] ZINC000049694510 562669394 /nfs/dbraw/zinc/66/93/94/562669394.db2.gz YMTKIDCQNFUNMT-UHFFFAOYSA-N 0 0 530.223 5.369 1 5 KKBFRN CC(=O)N1N=C(c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000049695459 562670586 /nfs/dbraw/zinc/67/05/86/562670586.db2.gz IZYIKPZPTUNLEY-LJAQVGFWSA-N 0 0 585.628 6.708 1 5 KKBFRN CCOP(=O)(OCC)[C@@H](Nc1ccc(Cc2ccc(N[C@@H](c3ccc([N+](=O)[O-])cc3)P(=O)(OCC)OCC)cc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000049708910 562671121 /nfs/dbraw/zinc/67/11/21/562671121.db2.gz WQOWHMGUCUSCFU-VSJLXWSYSA-N 0 0 740.687 9.847 1 5 KKBFRN O=C(Nc1ccccc1)N(C[C@@H]1CCC[C@@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCOCC2)c1 ZINC000049938389 562695233 /nfs/dbraw/zinc/69/52/33/562695233.db2.gz VLFYTNAHXQPFMC-GGXMVOPNSA-N 0 0 733.093 7.302 1 5 KKBFRN O=C(Nc1ccccc1)N(C[C@H]1CCC[C@H](N(Cc2ccccc2)C(=O)c2cccc([N+](=O)[O-])c2)C1)c1cccc(OCCN2CCOCC2)c1 ZINC000049938384 562695244 /nfs/dbraw/zinc/69/52/44/562695244.db2.gz AEZJPJAVMUUMLW-SHUZPENHSA-N 0 0 691.829 7.246 1 5 KKBFRN Cc1nc2ccccc2c2ccc(NC(=O)NCCCCCCCCCNC(=O)Nc3ccc4c5ccccc5nc(C)c4c3)cc12 ZINC000058591698 562700508 /nfs/dbraw/zinc/70/05/08/562700508.db2.gz LGNCIZWOKRCBJS-UHFFFAOYSA-N 0 0 626.805 9.380 1 5 KKBFRN Cc1nc2ccccc2c2ccc(NC(=O)NCCCCCCNC(=O)Nc3ccc4c5ccccc5nc(C)c4c3)cc12 ZINC000058591696 562700524 /nfs/dbraw/zinc/70/05/24/562700524.db2.gz BJQQUFTVXJGAQO-UHFFFAOYSA-N 0 0 584.724 8.210 1 5 KKBFRN CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2cccc([N+](=O)[O-])c2)c(=O)c2ccc(C)nc21 ZINC000064521333 562706602 /nfs/dbraw/zinc/70/66/02/562706602.db2.gz IXDQZUJQGIDLCH-DEOSSOPVSA-N 0 0 521.533 5.371 1 5 KKBFRN CCC(=O)N1CC=C(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 ZINC000064549519 562708034 /nfs/dbraw/zinc/70/80/34/562708034.db2.gz DHCKFLBLELUPAV-UHFFFAOYSA-N 0 0 604.632 7.799 1 5 KKBFRN O=[N+]([O-])c1ccc(/C(=C\SC2CCCCC2)n2cc(SC3CCCCC3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000064559968 562708505 /nfs/dbraw/zinc/70/85/05/562708505.db2.gz RIOJTQSOWLHFBV-NHFJDJAPSA-N 0 0 564.733 8.704 1 5 KKBFRN COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)ccc3C)c2N)cc1 ZINC000066103761 562711612 /nfs/dbraw/zinc/71/16/12/562711612.db2.gz LJBFZCMAGFTUNR-UHFFFAOYSA-N 0 0 568.512 5.262 1 5 KKBFRN CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000066138419 562713277 /nfs/dbraw/zinc/71/32/77/562713277.db2.gz SFQFJCCFGVGOGC-XEVVZDEMSA-N 0 0 555.631 5.956 3 5 KKBFRN COc1c(OC(C)=O)cc2oc3cc(OC(C)=O)c(CC=C(C)C)c(OC(C)=O)c3c(=O)c2c1CC=C(C)C ZINC000071294530 562716904 /nfs/dbraw/zinc/71/69/04/562716904.db2.gz XGJHNMLLMGPBFT-UHFFFAOYSA-N 0 0 536.577 5.748 1 5 KKBFRN O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)[C@@H](c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000071316036 562717780 /nfs/dbraw/zinc/71/77/80/562717780.db2.gz WSTDCOSCNXFALQ-GDLZYMKVSA-N 0 0 555.034 5.981 1 5 KKBFRN CCCCCCN(C(=O)CCCCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@@H](C(=O)NCCCC)C1CCCCC1 ZINC000072104578 562720522 /nfs/dbraw/zinc/72/05/22/562720522.db2.gz IRJOYCCYTKYWOS-IOLBBIBUSA-N 0 0 759.989 8.513 3 5 KKBFRN CC(C)C[C@H](NC(=O)c1ccc(-c2cc(=O)c3cc([N+](=O)[O-])c(N[C@@H](C)C4CCCCC4)cc3o2)cc1)C(N)=O ZINC000072110442 562721824 /nfs/dbraw/zinc/72/18/24/562721824.db2.gz OYKRHXHJPJWNMX-UUOWRZLLSA-N 0 0 548.640 5.379 1 5 KKBFRN CC(C)CN(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000072183489 562732949 /nfs/dbraw/zinc/73/29/49/562732949.db2.gz OSPSUHWCFRLLAZ-UHFFFAOYSA-N 0 0 557.068 7.072 1 5 KKBFRN O=[N+]([O-])c1cccc(C(c2cc(Br)c(O)cc2O)c2cc(Br)c(O)cc2O)c1 ZINC000073169895 562734861 /nfs/dbraw/zinc/73/48/61/562734861.db2.gz GVPFJFOFGFDIBN-UHFFFAOYSA-N 0 0 511.122 5.122 1 5 KKBFRN COc1ccc(-c2nn3c(SCC(=O)Nc4ccc(C5C6CC7CC(C6)CC5C7)cc4)nc4ccccc4c3nc2=O)cc1 ZINC000073196313 562735119 /nfs/dbraw/zinc/73/51/19/562735119.db2.gz MCAGCXJVGGYCSH-UHFFFAOYSA-N 0 0 603.748 6.584 1 5 KKBFRN O=[N+]([O-])c1ccc([C@@H]2O[C@@H](c3cc(C(F)(F)F)nc4c3cccc4C(F)(F)F)[C@H]3CCCCN32)s1 ZINC000073198316 562735711 /nfs/dbraw/zinc/73/57/11/562735711.db2.gz ZWWLMIKJYWWBIC-UAOJZALGSA-N 0 0 517.451 6.867 1 5 KKBFRN O=[N+]([O-])c1ccc([C@H]2O[C@@H](c3cc(C(F)(F)F)nc4c3cccc4C(F)(F)F)[C@H]3CCCCN23)o1 ZINC000073199127 562735954 /nfs/dbraw/zinc/73/59/54/562735954.db2.gz XVXAQUHSFGFJJY-VOBQZIQPSA-N 0 0 501.383 6.398 1 5 KKBFRN COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2Cl)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000073219840 562736226 /nfs/dbraw/zinc/73/62/26/562736226.db2.gz OKHRNAOCKKMZOM-CRKZPIATSA-N 0 0 578.046 5.011 1 5 KKBFRN COc1cc(C[C@@H]2CCCC[C@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Br)c(Br)c1OC ZINC000082149018 562739679 /nfs/dbraw/zinc/73/96/79/562739679.db2.gz XRIPWOSGXFVJPA-YVEFUNNKSA-N 0 0 602.232 6.004 1 5 KKBFRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[C@@H](c3cccs3)C2)cc1 ZINC000082185540 562742288 /nfs/dbraw/zinc/74/22/88/562742288.db2.gz MRLXZUPQDPDFMP-XMMPIXPASA-N 0 0 641.709 5.522 1 5 KKBFRN Cc1nc(NCCCCNc2ccnc3cc(Cl)ccc32)nc(-c2ccccc2[N+](=O)[O-])c1C(=O)OC(C)C ZINC000084596870 562743874 /nfs/dbraw/zinc/74/38/74/562743874.db2.gz VRZZMODWPLIVCF-UHFFFAOYSA-N 0 0 549.031 6.431 1 5 KKBFRN COc1nn(Cc2ccccc2-c2ccccc2Cn2nc(OC)c3cc([N+](=O)[O-])ccc32)c2ccc([N+](=O)[O-])cc21 ZINC000084604966 562744343 /nfs/dbraw/zinc/74/43/43/562744343.db2.gz PDLCENTVQJBISW-UHFFFAOYSA-N 0 0 564.558 5.983 1 5 KKBFRN CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)/C=C/c4cccc([N+](=O)[O-])c4)CC3=CC[C@]12O ZINC000084669839 562748134 /nfs/dbraw/zinc/74/81/34/562748134.db2.gz IERXVHOAIJHCBU-JBXIPOOWSA-N 0 0 665.780 5.157 1 5 KKBFRN COc1cc(-c2c3c(c(=O)oc4cc(O)c(OC)cc34)n3ccc4c(cc(OC)c(OC)c4OC)c23)ccc1O ZINC000085994998 562753433 /nfs/dbraw/zinc/75/34/33/562753433.db2.gz PWRVNSDJDNLXEO-UHFFFAOYSA-N 0 0 543.528 5.473 1 5 KKBFRN CCC[C@H](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)O[C@@H](CC)CCC ZINC000095546128 562758335 /nfs/dbraw/zinc/75/83/35/562758335.db2.gz XRUFIMADJGLPLH-DZUOILHNSA-N 0 0 775.878 5.515 1 5 KKBFRN O=c1c2c(Nc3ccc([N+](=O)[O-])cc3)nn(-c3ccccc3)c2nc(Nc2ccccc2)n1-c1ccccc1 ZINC000095574408 562769958 /nfs/dbraw/zinc/76/99/58/562769958.db2.gz NYKWVOWGYOGEOV-UHFFFAOYSA-N 0 0 515.533 5.967 1 5 KKBFRN COc1cc2cccnc2c(N[C@H](C)CCCN[C@H](c2nnnn2C(C)(C)C)c2cccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)c2)c1 ZINC000095591325 562775565 /nfs/dbraw/zinc/77/55/65/562775565.db2.gz CSFKMVHCMLIAMJ-DYFWCNIKSA-N 0 0 670.775 5.027 1 5 KKBFRN Oc1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(O)ccc15)c1cc(O)ccc14)-c1cc(O)ccc1-3 ZINC000096905080 562798468 /nfs/dbraw/zinc/79/84/68/562798468.db2.gz VKZVVCZBOGRDPL-UHFFFAOYSA-N 0 0 578.548 5.692 1 5 KKBFRN Oc1ccc2c(c1)-c1nc3[nH]c(nc4[nH]c(nc5nc(nc-2n1)-c1ccccc1-5)c1cc(O)ccc14)c1cc(O)ccc13 ZINC000096905100 562798508 /nfs/dbraw/zinc/79/85/08/562798508.db2.gz BVAPVULNMIMVQJ-UHFFFAOYSA-N 0 0 562.549 5.986 1 5 KKBFRN O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccc(F)cc3)=NN2c2ccccc2)c1 ZINC000096906309 562798741 /nfs/dbraw/zinc/79/87/41/562798741.db2.gz OLGABMSPGJJPDS-GDLZYMKVSA-N 0 0 503.537 6.942 1 5 KKBFRN CC(C)(C)CC(C)(C)c1ccc(OCCO[P@@](=O)([O-])OCCC[N+](C)(C)Cc2ccccc2)cc1 ZINC000096915622 562800984 /nfs/dbraw/zinc/80/09/84/562800984.db2.gz ZIFIDQPZOHCOFB-UHFFFAOYSA-O 0 0 506.644 6.580 1 5 KKBFRN O=C(c1ccc(-n2c(=O)c3ccccc3nc2-c2ccccc2)cc1)N1N=C(c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000098083929 562805551 /nfs/dbraw/zinc/80/55/51/562805551.db2.gz UDMIIQOXPNCSHD-XIFFEERXSA-N 0 0 591.627 6.952 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2cccc([N+](=O)[O-])c2)N=C(SCc2cccc(Cl)c2)N1 ZINC000102254570 562813042 /nfs/dbraw/zinc/81/30/42/562813042.db2.gz OMISNKSCFWJCJB-QHCPKHFHSA-N 0 0 537.985 6.003 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2cccc([N+](=O)[O-])c2)N=C(SCc2ccc(F)cc2)N1 ZINC000102254596 562813044 /nfs/dbraw/zinc/81/30/44/562813044.db2.gz QXYNGCFTJKFGPN-QHCPKHFHSA-N 0 0 521.530 5.489 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2cccc([N+](=O)[O-])c2)N=C(SCc2ccccc2)N1 ZINC000102266553 562813079 /nfs/dbraw/zinc/81/30/79/562813079.db2.gz UARBBFNMGDGBNN-HSZRJFAPSA-N 0 0 503.540 5.349 1 5 KKBFRN COC(=O)c1ccc2nc3n(C)c4ccc(Cl)cc4c(NCCCNC(=O)Nc4ccccc4)c-3c2c1 ZINC000103142062 562814482 /nfs/dbraw/zinc/81/44/82/562814482.db2.gz VDZALXCSRCHHQD-UHFFFAOYSA-N 0 0 516.001 5.895 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(SC)cc3)C2)cc1OC ZINC000103171706 562814853 /nfs/dbraw/zinc/81/48/53/562814853.db2.gz IMGDXSCNUSMHOJ-XMMPIXPASA-N 0 0 532.647 6.813 1 5 KKBFRN O=C(NN1C(=O)/C(=C/c2ccccc2)S[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 ZINC000103172777 562814927 /nfs/dbraw/zinc/81/49/27/562814927.db2.gz QIYIQNAOJZJLRK-GBIJUZDQSA-N 0 0 507.571 6.222 1 5 KKBFRN O=C(/C=C/c1ccc(Cl)cc1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1cc2ccccc2nc1Cl ZINC000103173779 562814977 /nfs/dbraw/zinc/81/49/77/562814977.db2.gz OGAPBCFKWDBKEY-AQVHQIKZSA-N 0 0 519.344 6.382 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(-c4ccc(Cl)cc4Cl)o3)C2)cc1OC ZINC000103179625 562815216 /nfs/dbraw/zinc/81/52/16/562815216.db2.gz WFQZHOHCGAKMLO-VWLOTQADSA-N 0 0 621.502 8.658 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2)cc1OC ZINC000103181130 562815239 /nfs/dbraw/zinc/81/52/39/562815239.db2.gz RDVYYEKPPLLDAE-RUZDIDTESA-N 0 0 597.609 7.259 1 5 KKBFRN C[C@@H]1C[C@H](C)CN(c2nc(-c3ccc(NCC(=O)Nc4nc5ccc([N+](=O)[O-])cc5s4)cc3)nc(N3C[C@@H](C)C[C@H](C)C3)n2)C1 ZINC000103197321 562815898 /nfs/dbraw/zinc/81/58/98/562815898.db2.gz ITAUOUHHUSLTMR-MYGLTJDJSA-N 0 0 629.791 6.072 1 5 KKBFRN Cc1nnsc1C(=O)N(c1ccc(C)c(Cl)c1)[C@@H](C(=O)NC1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000103200986 562816075 /nfs/dbraw/zinc/81/60/75/562816075.db2.gz OWFZOCMMKSBKNZ-JOCHJYFZSA-N 0 0 528.034 5.554 1 5 KKBFRN O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@@H]1c1ccco1 ZINC000103211020 562816678 /nfs/dbraw/zinc/81/66/78/562816678.db2.gz DVISCCMJKAMYAL-RUZDIDTESA-N 0 0 527.540 6.160 1 5 KKBFRN O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@H]1c1ccco1 ZINC000103211018 562816681 /nfs/dbraw/zinc/81/66/81/562816681.db2.gz DVISCCMJKAMYAL-VWLOTQADSA-N 0 0 527.540 6.160 1 5 KKBFRN Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)CS[C@H]5c5ccc([N+](=O)[O-])cc5)cc4)nc(N(C)C)n3)ccc12 ZINC000103211628 562816727 /nfs/dbraw/zinc/81/67/27/562816727.db2.gz LZUFTPPXLNVEKX-MHZLTWQESA-N 0 0 611.640 5.575 1 5 KKBFRN O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@H]1c1ccccc1Cl ZINC000103212688 562816768 /nfs/dbraw/zinc/81/67/68/562816768.db2.gz LYSLRZUCYORLKH-NDEPHWFRSA-N 0 0 572.024 7.221 1 5 KKBFRN O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000103212698 562816770 /nfs/dbraw/zinc/81/67/70/562816770.db2.gz QZBJHAIQSLEQDO-MUUNZHRXSA-N 0 0 582.576 6.476 1 5 KKBFRN O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@H]1c1ccc(Cl)cc1 ZINC000103212679 562816772 /nfs/dbraw/zinc/81/67/72/562816772.db2.gz SMEWSKSRZFYNCR-NDEPHWFRSA-N 0 0 572.024 7.221 1 5 KKBFRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1cc2ccccc2nc1Cl ZINC000103218476 562817272 /nfs/dbraw/zinc/81/72/72/562817272.db2.gz CMNKKJHCFOCPHA-PVBLUSGHSA-N 0 0 529.896 5.637 1 5 KKBFRN Cc1nnsc1C(=O)N(c1ccc(C)c(F)c1)[C@H](C(=O)NC1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000103218370 562817278 /nfs/dbraw/zinc/81/72/78/562817278.db2.gz PGIZVQRDBPJTKT-QFIPXVFZSA-N 0 0 511.579 5.039 1 5 KKBFRN c1ccc2c(c1)cc1ccccc1c2CNc1ccc(Oc2ccc(NCc3c4ccccc4cc4ccccc43)cc2)cc1 ZINC000103263289 562821724 /nfs/dbraw/zinc/82/17/24/562821724.db2.gz WRQOXHCATHYZFZ-UHFFFAOYSA-N 0 0 580.731 11.316 1 5 KKBFRN O=C1S/C(=C\c2sc(SCc3ccccc3)nc2Cl)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000103288474 562823943 /nfs/dbraw/zinc/82/39/43/562823943.db2.gz VETPANFXUXONEZ-YVLHZVERSA-N 0 0 504.014 6.234 1 5 KKBFRN O=[N+]([O-])c1ccccc1C(c1c[nH]c2ccc(Br)cc21)c1c[nH]c2ccc(Br)cc21 ZINC000136780703 562831226 /nfs/dbraw/zinc/83/12/26/562831226.db2.gz RDFDYVPGHYYWKB-UHFFFAOYSA-N 0 0 525.200 7.263 1 5 KKBFRN COC(=O)C1C(Nc2ccccc2)=C[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000142944771 562834452 /nfs/dbraw/zinc/83/44/52/562834452.db2.gz JZTQQEFDYZBWAJ-MFMCTBQISA-N 0 0 550.571 6.735 1 5 KKBFRN CCc1c2cc3nc(cc4[nH]c(cc5nc(cc([nH]2)c1CC)[C@]1(CC)C5=CCC(C(=O)OC)=C1C(=O)OC)c(CC)c4CC)C(CC)(CC)C3=O ZINC000150550172 562844559 /nfs/dbraw/zinc/84/45/59/562844559.db2.gz OJJPNQOIIGFOGJ-WBCKFURZSA-N 0 0 690.885 8.283 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(-c4ccc(Br)cc4)o3)C2)cc1OC ZINC000150571580 562845118 /nfs/dbraw/zinc/84/51/18/562845118.db2.gz DXVIUUYRORGHGA-RUZDIDTESA-N 0 0 631.508 8.114 1 5 KKBFRN Cc1ccc([C@@H]2C([N+](=O)[O-])=C3N(Cc4ccc(Cl)nc4)CCN3[C@H](c3ccc(C)o3)[C@@]2(C2=NCCN2Cc2ccc(Cl)nc2)[N+](=O)[O-])o1 ZINC000150583958 562845682 /nfs/dbraw/zinc/84/56/82/562845682.db2.gz CQHIQKRAUJQVTK-JLDIWXBFSA-N 0 0 693.548 5.618 1 5 KKBFRN COCCNc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cc3cc[nH]c3cc2F)cc1[N+](=O)[O-] ZINC000165236380 562849905 /nfs/dbraw/zinc/84/99/05/562849905.db2.gz XEYAEYWFXJRGRL-UHFFFAOYSA-N 0 0 845.394 8.624 1 5 KKBFRN CC1(C)CCC(C[NH+]2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cncc(N)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 ZINC000165285950 562850086 /nfs/dbraw/zinc/85/00/86/562850086.db2.gz WGROXGHNUVUPMN-UHFFFAOYSA-N 0 0 844.435 7.761 1 5 KKBFRN COc1ccc(N2C(=O)[C@@H]3ON(Cc4ccc(CC(N)=O)cc4)[C@@H](c4c5ccccc5c(C)c5ccccc54)[C@@H]3C2=O)cc1 ZINC000169290802 562851843 /nfs/dbraw/zinc/85/18/43/562851843.db2.gz HCYWFEUHLIXYRJ-DHWXLLNHSA-N 0 0 585.660 5.385 1 5 KKBFRN CCON(CCNC(=S)Nc1ccc(Nc2ccc(NC(=S)NCCN(OCC)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000169337485 562860051 /nfs/dbraw/zinc/86/00/51/562860051.db2.gz HEWIBJBIHGCDPN-UHFFFAOYSA-N 0 0 862.007 5.104 1 5 KKBFRN CCCC[NH+](CCCC)C[C@H](O)c1cc2cc(Br)ccc2c2cc(S(C)(=O)=O)ccc21 ZINC000169339563 562860403 /nfs/dbraw/zinc/86/04/03/562860403.db2.gz XOBZFVSAYFAUOM-VWLOTQADSA-N 0 0 506.506 6.095 1 5 KKBFRN COc1cccc2oc3c(c(OC)cc4c3[C@@H](OC(=O)[C@@]35CC[C@@](C)(C(=O)O3)C5(C)C)[C@@H](OC(=O)[C@@]35CC[C@@](C)(C(=O)O3)C5(C)C)C(C)(C)O4)c(=O)c12 ZINC000169356899 562863887 /nfs/dbraw/zinc/86/38/87/562863887.db2.gz DUFFMFJEPLNQJS-KXVFYNJYSA-N 0 0 732.779 5.874 1 5 KKBFRN COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2Cl)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169725861 562871354 /nfs/dbraw/zinc/87/13/54/562871354.db2.gz OKHRNAOCKKMZOM-RZNYTTDSSA-N 0 0 578.046 5.011 1 5 KKBFRN C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3cccc(Cl)c3)cc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000198683426 562872811 /nfs/dbraw/zinc/87/28/11/562872811.db2.gz WLXDPQQQWKHQJP-FQEVSTJZSA-N 0 0 509.993 7.409 1 5 KKBFRN O=[N+]([O-])c1ccc(C2=NO[C@@H](c3ccc(N4CCC(Oc5ccc(OC(F)(F)F)cc5)CC4)cc3)C2)o1 ZINC000222733260 562879909 /nfs/dbraw/zinc/87/99/09/562879909.db2.gz GYNRFDGQBRANSH-HSZRJFAPSA-N 0 0 517.460 6.000 1 5 KKBFRN COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O)c3c(cc(OC)c4c(=O)c5cc6ccccc6nc5n(C)c43)OC2(C)C)cc1 ZINC000299827863 562884267 /nfs/dbraw/zinc/88/42/67/562884267.db2.gz ONDCSXLESJMTIA-DRMVONFRSA-N 0 0 566.610 5.087 1 5 KKBFRN CC(C)OC(=O)c1nc2ccccc2c(Nc2cc(Oc3ccccc3Br)cc([N+](=O)[O-])c2)n1 ZINC000299830349 562885227 /nfs/dbraw/zinc/88/52/27/562885227.db2.gz WFVQCRQPASRNBT-UHFFFAOYSA-N 0 0 523.343 6.402 1 5 KKBFRN O=[N+]([O-])c1ccccc1[C@H]1CC(c2ccccc2)=NN1C(=S)Nc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(F)cc2)n1 ZINC000299839723 562888277 /nfs/dbraw/zinc/88/82/77/562888277.db2.gz SURRECHRWYIHDL-HHHXNRCGSA-N 0 0 623.649 7.093 1 5 KKBFRN O=[N+]([O-])c1ccccc1[C@H]1CC(c2ccccc2)=NN1C(=S)Nc1nc(Nc2ccc(Cl)cc2)nc(Nc2ccc(Cl)cc2)n1 ZINC000299840503 562888584 /nfs/dbraw/zinc/88/85/84/562888584.db2.gz XOBIRORIUJJPID-HHHXNRCGSA-N 0 0 656.559 8.122 1 5 KKBFRN COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OCc3cccc4ccccc43)c2)c(OCC(C)C)c1 ZINC000299852389 562890884 /nfs/dbraw/zinc/89/08/84/562890884.db2.gz RBZOFQSDWPQXDE-UHFFFAOYSA-N 0 0 528.561 6.401 1 5 KKBFRN CC(=O)N(C1=NN(C(C)=O)[C@H](c2cn(-c3ccc(C)cc3)nc2-c2ccc([N+](=O)[O-])cc2)S1)c1ccccc1 ZINC000299860424 562892946 /nfs/dbraw/zinc/89/29/46/562892946.db2.gz JHWABNJYDCYYRH-MHZLTWQESA-N 0 0 540.605 5.674 1 5 KKBFRN O=[N+]([O-])c1ccc(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cn(-c3ccccc3)nc2-c2ccc(Cl)c(Cl)c2)cc1 ZINC000473119465 562899290 /nfs/dbraw/zinc/89/92/90/562899290.db2.gz AXXZTCGSSPDFLA-GDLZYMKVSA-N 0 0 572.427 8.249 1 5 KKBFRN CCN(CC)C(=O)Oc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC ZINC000473144994 562901289 /nfs/dbraw/zinc/90/12/89/562901289.db2.gz BBFQKXKCZMZTMH-UHFFFAOYSA-N 0 0 509.599 6.224 1 5 KKBFRN CCN(CC)C(=O)Oc1cc2oc3cc([O-])c(OC)c(CC=C(C)C)c3c([O-])c-2c(=O)c1CC=C(C)C ZINC000473150897 562901587 /nfs/dbraw/zinc/90/15/87/562901587.db2.gz NDSHBNHQOJYTNZ-UHFFFAOYSA-N 0 0 509.599 6.224 1 5 KKBFRN CCOC(=O)C1C(Nc2ccccc2)=C[C@H](c2ccc(Br)cc2)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000653793849 562912829 /nfs/dbraw/zinc/91/28/29/562912829.db2.gz GDZFFEYPLGBCSG-BVRKHOPBSA-N 0 0 598.497 7.979 1 5 KKBFRN O=C(c1coc2ccccc2c1=O)N1CCN(Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccc([N+](=O)[O-])cc23)CC1 ZINC000653802228 562913530 /nfs/dbraw/zinc/91/35/30/562913530.db2.gz XNLSCCLDBFKPQY-UHFFFAOYSA-N 0 0 576.531 5.622 1 5 KKBFRN Cc1c(OCC(=O)N[C@@H]2CCCC[C@@H]2C)ccc2c(=O)c3ccc(OCC(=O)N[C@H]4CCCC[C@H]4C)cc3oc12 ZINC000653837776 562914768 /nfs/dbraw/zinc/91/47/68/562914768.db2.gz AFAUQZHYDHLWHR-XWJWGENMSA-N 0 0 548.680 5.402 1 5 KKBFRN O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2C[C@@H](O)CSc1nnc(-c2ccccc2F)c(-c2ccccc2F)n1 ZINC000653842773 562914960 /nfs/dbraw/zinc/91/49/60/562914960.db2.gz ONUVNFRXWIATAQ-LJQANCHMSA-N 0 0 569.593 6.653 1 5 KKBFRN O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2C[C@H](O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000653848288 562915315 /nfs/dbraw/zinc/91/53/15/562915315.db2.gz HMHIFXMWSBFXSY-QHCPKHFHSA-N 0 0 533.613 6.375 1 5 KKBFRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)Cn5cc(COc6ccccc6[N+](=O)[O-])nn5)CC[C@@]43C)[C@@H]1CCC2=O ZINC000653861782 562916019 /nfs/dbraw/zinc/91/60/19/562916019.db2.gz KBMLGPGODLKSJB-CNRUGTJDSA-N 0 0 548.640 5.209 1 5 KKBFRN C/C(C=C=C1C(C)(C)C[C@@H](O)C[C@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2[C@@](C)(C[C@@H](O)CC2(C)C)O1 ZINC000095099543 565173530 /nfs/dbraw/zinc/17/35/30/565173530.db2.gz ZVKXPPXCNUMUOR-ZALSPFDTSA-N 0 0 600.884 8.718 1 5 biogenic,in-vitro KKBFRN CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000040165287 571759844 /nfs/dbraw/zinc/75/98/44/571759844.db2.gz YYQVCMMXPIJVHY-ZOIJLGJPSA-O 0 0 548.722 6.324 1 5 endogenous,in-man KKBFRN CC(/C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C(C)=C/C=C/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C ZINC000040164418 574411007 /nfs/dbraw/zinc/41/10/07/574411007.db2.gz JKQXZKUSFCKOGQ-VGCBESEKSA-N 0 0 568.886 10.547 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C ZINC000085839934 574411401 /nfs/dbraw/zinc/41/14/01/574411401.db2.gz DKHPMPVMENETGL-QRESHANSSA-N 0 0 552.887 11.599 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2[C@](C)(CCCC2(C)C)O1 ZINC000085925705 574411529 /nfs/dbraw/zinc/41/15/29/574411529.db2.gz RXRDUVZIGPRFRB-DIXYFPGZSA-N 0 0 584.885 9.999 1 5 endogenous,in-man KKBFRN COC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C ZINC000085975137 574411580 /nfs/dbraw/zinc/41/15/80/574411580.db2.gz KJAWBWQJDQHEDL-KQTSZGLPSA-N 0 0 640.949 11.858 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C ZINC000095910239 574411812 /nfs/dbraw/zinc/41/18/12/574411812.db2.gz CMOLUFWHADIFGS-VESOQFFVSA-N 0 0 568.886 10.788 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)[C@H](O)[C@@H](O)CC1(C)C ZINC000100773831 574411932 /nfs/dbraw/zinc/41/19/32/574411932.db2.gz RNQDFWZVKBSPOZ-RMFFBYKCSA-N 0 0 584.885 9.518 1 5 endogenous,in-man KKBFRN CC(=C\C=C/C=C(C)/C=C\C=C(C)/C=C/[C@@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O)/C=C\C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000100778227 574412167 /nfs/dbraw/zinc/41/21/67/574412167.db2.gz DJOWTWWHMWQATC-RYVJVWGVSA-N 0 0 602.900 8.713 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C ZINC000100781316 574412257 /nfs/dbraw/zinc/41/22/57/574412257.db2.gz JRHJXXLCNATYLS-FDNJNSHJSA-N 0 0 584.885 9.615 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C/C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C ZINC000085491600 291915956 /nfs/dbraw/zinc/91/59/56/291915956.db2.gz CMOLUFWHADIFGS-WZIUPQIASA-N 0 0 568.886 10.788 1 5 biogenic,in-vitro KKBFRN CC(=C\C=C\C=C(C)\C=C/C=C(C)\C=C/[C@H]1C(C)=C[C@@H](O)CC1(C)C)/C=C\C=C(C)/C=C/[C@@H]1[C@@H](C)C(=O)[C@@H](O)CC1(C)C ZINC000085504524 291917112 /nfs/dbraw/zinc/91/71/12/291917112.db2.gz FKWBKTDOGMVXRL-XAUWTOJASA-N 0 0 584.885 9.518 1 5 biogenic,in-vitro KKBFRN CC(/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C)=C\C=C\C=C(C)/C=C/C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C ZINC000095913369 291917431 /nfs/dbraw/zinc/91/74/31/291917431.db2.gz DYUUPIKEWLHQGQ-WWQKPULBSA-N 0 0 584.885 9.615 1 5 biogenic,in-vitro KKBFRN COc1cc(C[C@H](Cc2cc[nH]c2)[C@H](O)CC(=O)[C@@H](Cc2ccc3c(ccc4cc5ccccc5cc43)c2)Cc2ccc(O)c(OC)c2)ccc1O ZINC000085632332 291970327 /nfs/dbraw/zinc/97/03/27/291970327.db2.gz OSEPSPRXOFEPGF-COCJHVOVSA-N 0 0 692.832 8.512 1 5 biogenic,in-vitro KKBFRN COc1ccc2c(ccc3c(-c4c(O)cc(OC)c5c6ccc(OC)cc6ccc45)c(O)cc(OC)c23)c1 ZINC000015274409 291980517 /nfs/dbraw/zinc/98/05/17/291980517.db2.gz OYYLGWXTPCWTAJ-UHFFFAOYSA-N 0 0 506.554 7.412 1 5 biogenic,in-vitro KKBFRN COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)OC[C@@]3(O)C[C@]45C[C@H]3CC[C@H]4[C@]3(C)CCCC(C)(C)[C@H]3CC5)cc3c(c21)OCO3 ZINC000095909649 291982821 /nfs/dbraw/zinc/98/28/21/291982821.db2.gz KJRNIPCHVAAIKZ-ITGUHTALSA-N 0 0 629.750 7.959 1 5 biogenic,in-vitro KKBFRN Cc1cn(S(=O)(=O)c2ccccc2)c2c1cc(NC(=O)c1cc3cc([N+](=O)[O-])ccc3s1)cc2OCc1ccccc1 ZINC000001655808 561678747 /nfs/dbraw/zinc/67/87/47/561678747.db2.gz JBMHOLVQEZEKHB-UHFFFAOYSA-N 0 0 597.674 7.141 1 5 KKBFRN COc1ccc(C2=Nn3c(nnc3-c3ccccc3)S/C2=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000006018857 561701997 /nfs/dbraw/zinc/70/19/97/561701997.db2.gz JEZXJZZFEYBKRX-UQQQWYQISA-N 0 0 521.558 6.521 1 5 KKBFRN COC(=O)c1cccc(-c2ccc(NCc3cncn3Cc3ccc([N+](=O)[O-])cc3)cc2-c2ccccc2)c1 ZINC000013471849 561714063 /nfs/dbraw/zinc/71/40/63/561714063.db2.gz UFMVMYNPAOPEML-UHFFFAOYSA-N 0 0 518.573 6.572 1 5 KKBFRN CCSc1ccnc(C[S@](=O)c2nc3ccccc3n2C(=O)OCc2ccc([N+](=O)[O-])cc2)c1C ZINC000013820792 561732600 /nfs/dbraw/zinc/73/26/00/561732600.db2.gz XHVRBDKLEAIHJP-PGUFJCEWSA-N 0 0 510.597 5.253 1 5 KKBFRN COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1 ZINC000026576885 561800730 /nfs/dbraw/zinc/80/07/30/561800730.db2.gz FAOPTHGFLLUMQK-YTTGMZPUSA-N 0 0 583.689 6.226 1 5 KKBFRN COc1cc(C(=O)Oc2cc3c4cc(OC(=O)c5cc(OC)c(OC)c(OC)c5)c(=O)c5cccc(c6cccc(c2=O)c63)c54)cc(OC)c1OC ZINC000026655361 561809177 /nfs/dbraw/zinc/80/91/77/561809177.db2.gz VLGAZASVYCODQP-UHFFFAOYSA-N 0 0 702.668 6.385 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccc3ccccc3c2)c(C(=O)c2ccccc2)c1 ZINC000027180287 561841627 /nfs/dbraw/zinc/84/16/27/561841627.db2.gz SXRNCQHIJPEBPZ-DYTRJAOYSA-N 0 0 621.649 8.072 1 5 KKBFRN CO[C@H]1[C@@H](N(C)C(=O)c2cccc(Cl)c2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000027324381 561853296 /nfs/dbraw/zinc/85/32/96/561853296.db2.gz TXBFOGDMTCNBBT-PZFYLCKJSA-N 0 0 605.094 6.560 1 5 KKBFRN O=C1c2cccc3cc4ccccc4c(c32)C(=O)N1CCN1CCCN(CCN2C(=O)c3cccc4cc5ccccc5c(c43)C2=O)C1 ZINC000027522481 561864543 /nfs/dbraw/zinc/86/45/43/561864543.db2.gz SCCWFEKONJHQAC-UHFFFAOYSA-N 0 0 632.720 6.157 1 5 KKBFRN COC(=O)c1c(Br)c(OC)cc(O)c1CSC[C@@H](Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C1=NOCCO1 ZINC000027657843 561878304 /nfs/dbraw/zinc/87/83/04/561878304.db2.gz MRGBDARDZKENAD-QGZVFWFLSA-N 0 0 639.506 5.056 1 5 KKBFRN COC(=O)c1c(Br)c(OC)cc(O)c1CSC[C@H](Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1nc(C)no1 ZINC000027657932 561878307 /nfs/dbraw/zinc/87/83/07/561878307.db2.gz RIXLZRBJGRFRFF-KRWDZBQOSA-N 0 0 636.506 5.760 1 5 KKBFRN Cc1c(C(=O)N[C@@H](CSc2ccc3ccccc3c2)[C@H](O)Cc2ccccc2C(=O)NC(C)(C)C)cccc1[N+](=O)[O-] ZINC000027769230 561885037 /nfs/dbraw/zinc/88/50/37/561885037.db2.gz KLLYBHPEALGCQU-MFMCTBQISA-N 0 0 585.726 6.079 1 5 KKBFRN CCNC(=O)c1ccc(C(c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)=C2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccoc2)cc1 ZINC000028390219 561922057 /nfs/dbraw/zinc/92/20/57/561922057.db2.gz YHWLBBANJNPHID-PLQXJYEYSA-N 0 0 515.566 5.265 1 5 KKBFRN CC(C)[C@H](NC(=O)N1CC[C@@H](C)O1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000028474223 561927472 /nfs/dbraw/zinc/92/74/72/561927472.db2.gz KONBXVXICPEMGC-OPAOLJBVSA-N 0 0 678.186 5.492 1 5 KKBFRN COc1ccc([C@@H](c2ccc(OC[C@H](O)CN3CCOCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529476 561934201 /nfs/dbraw/zinc/93/42/01/561934201.db2.gz SBEGDLREJOJLEK-CVYDZTKKSA-N 0 0 533.668 6.254 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCCCC2)c(C(=O)c2ccccc2)c1 ZINC000028638160 561941975 /nfs/dbraw/zinc/94/19/75/561941975.db2.gz KULXKAWVOWZIDC-ANHFOVTBSA-N 0 0 654.723 7.903 1 5 KKBFRN CCN1CCN([C@@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 ZINC000028638183 561942119 /nfs/dbraw/zinc/94/21/19/561942119.db2.gz AQUIPSLQYBGNRM-JYJFGUJBSA-N 0 0 683.765 7.055 1 5 KKBFRN CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@]2(OCC)c1ccc(OC)cc1 ZINC000028654281 561946257 /nfs/dbraw/zinc/94/62/57/561946257.db2.gz CSFRTUCDLGCBRB-IZLXSDGUSA-N 0 0 636.510 6.815 1 5 KKBFRN COc1cc(OC)c2c(c1Cl)O[C@](OC)(c1ccc(Cl)cc1)[C@@]1(OC)SN(c3ccc([N+](=O)[O-])cc3Cl)N=C21 ZINC000028654334 561946303 /nfs/dbraw/zinc/94/63/03/561946303.db2.gz FWALVTMOZWLTMR-RPBOFIJWSA-N 0 0 612.875 6.679 1 5 KKBFRN CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@@]2(OCC)c1ccc(Cl)cc1 ZINC000028654287 561946343 /nfs/dbraw/zinc/94/63/43/561946343.db2.gz ODRIMDQFQNHJQO-UIOOFZCWSA-N 0 0 560.459 7.097 1 5 KKBFRN CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@]2(OCC)c1cc(OC)c(OC)cc1Cl ZINC000028654317 561946345 /nfs/dbraw/zinc/94/63/45/561946345.db2.gz BGHJDQDOCFQTIP-IZLXSDGUSA-N 0 0 620.511 7.114 1 5 KKBFRN Cc1ncsc1/C=C/c1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2C[C@@H](CO)C5)CNC3=O ZINC000028819581 561965639 /nfs/dbraw/zinc/96/56/39/561965639.db2.gz QZXHSAFIECJCJR-KOEDOTQGSA-N 0 0 504.615 5.703 1 5 KKBFRN CC(C)(c1ccc(OCCNc2ccc([N+](=O)[O-])c3nonc32)cc1)c1ccc(OCCOc2ccc(C3(C(F)(F)F)N=N3)cc2)cc1 ZINC000028862005 561971819 /nfs/dbraw/zinc/97/18/19/561971819.db2.gz TVGKKPHCCWPNEK-UHFFFAOYSA-N 0 0 662.625 7.587 1 5 KKBFRN Cn1c2ccccc2c2c1n1nnc(-c3ccccc3)c1n(CCCC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1)c2=O ZINC000029055249 561994817 /nfs/dbraw/zinc/99/48/17/561994817.db2.gz WAYPCUPIJUHCKZ-UHFFFAOYSA-N 0 0 607.759 6.187 1 5 KKBFRN O=C(CSc1nnc(Cc2ccccc2Nc2c(Cl)cccc2Cl)o1)c1ccc([N+](=O)[O-])cc1 ZINC000029123185 561996544 /nfs/dbraw/zinc/99/65/44/561996544.db2.gz GWBASYFTUOZPIF-UHFFFAOYSA-N 0 0 515.378 6.594 1 5 KKBFRN COc1cc([C@@H]2c3cc4nc5cc(Cl)c(Cl)cc5nc4cc3[C@@H](Nc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1O ZINC000029207331 562005327 /nfs/dbraw/zinc/00/53/27/562005327.db2.gz CQFPSIVRTAEMHH-GYUPWLFGSA-N 0 0 647.471 6.809 1 5 KKBFRN CC[C@H](c1ccc(O)cc1)[C@H](CSCCCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029393958 562018165 /nfs/dbraw/zinc/01/81/65/562018165.db2.gz FGQOCEAKCJKFRT-DHIUTWEWSA-N 0 0 522.627 6.445 1 5 KKBFRN CCCCc1nc2ccn(Cc3ccccc3[N+](=O)[O-])c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000029394315 562018205 /nfs/dbraw/zinc/01/82/05/562018205.db2.gz AQTVBIULRJMSFA-UHFFFAOYSA-N 0 0 560.618 5.393 1 5 KKBFRN CC[C@H](c1ccc(O)cc1)[C@H](CSCCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029395873 562018503 /nfs/dbraw/zinc/01/85/03/562018503.db2.gz JPEQSZXTYMBFBV-FGZHOGPDSA-N 0 0 508.600 6.055 1 5 KKBFRN CCCCOc1ccc2c3ccnc(/C=C/c4ccc([N+](=O)[O-])cc4)c3n(CCCc3ccccc3)c2c1 ZINC000040936237 562085135 /nfs/dbraw/zinc/08/51/35/562085135.db2.gz VWRFSYJWHSBUPB-QGOAFFKASA-N 0 0 505.618 8.080 1 5 KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2[C@@](C)(C[C@@H](O)CC2(C)C)O1 ZINC000070454072 560048679 /nfs/dbraw/zinc/04/86/79/560048679.db2.gz IFYMEZNJCAQUME-VBOJNSPJSA-N 0 0 584.885 9.759 1 5 biogenic,in-vitro KKBFRN 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/nfs/dbraw/zinc/72/39/51/562723951.db2.gz YKZXMMNAFPCGGM-UHFFFAOYSA-N 0 0 654.714 7.578 1 5 KKBFRN NC(=O)c1cccc(C(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)c1 ZINC000072120110 562723982 /nfs/dbraw/zinc/72/39/82/562723982.db2.gz LGZBXCAANSHZJP-UHFFFAOYSA-N 0 0 619.647 6.926 1 5 KKBFRN Cc1c2[nH]c3ccc(C(=O)NCCCCCCNC(=O)C[C@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)cc3c2c(C)c2cnccc12 ZINC000072120301 562724027 /nfs/dbraw/zinc/72/40/27/562724027.db2.gz XGZMMTNZGIZDCF-UTKKKGMLSA-N 0 0 700.924 8.276 1 5 KKBFRN O=C1Nc2ccc([N+](=O)[O-])cc2C(=O)N2C[C@]3(C[C@H]12)O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]3OCc1ccccc1 ZINC000072123774 562724967 /nfs/dbraw/zinc/72/49/67/562724967.db2.gz TYVUOGDGOYZYLI-HZRSSZDUSA-N 0 0 649.700 5.287 1 5 KKBFRN O=C(c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)CC1 ZINC000072140830 562729162 /nfs/dbraw/zinc/72/91/62/562729162.db2.gz DAIYPKRXKLAMSV-UHFFFAOYSA-N 0 0 660.618 8.726 1 5 KKBFRN CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)N[C@@H]1c1ccc(SCc2ccco2)c([N+](=O)[O-])c1 ZINC000072153233 562730151 /nfs/dbraw/zinc/73/01/51/562730151.db2.gz MZJHSCUYBWXIDY-FHFPRHJOSA-N 0 0 667.784 7.841 3 5 KKBFRN O=[N+]([O-])c1ccc(C(c2cc(Br)c(O)cc2O)c2cc(Br)c(O)cc2O)cc1 ZINC000073196032 562735045 /nfs/dbraw/zinc/73/50/45/562735045.db2.gz BHVHJSYIIJRWKC-UHFFFAOYSA-N 0 0 511.122 5.122 1 5 KKBFRN CC1=C(C(=O)OCCc2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2C(F)(F)F)C(C(=O)OC(C)C)=C(C)N1 ZINC000073313251 562737982 /nfs/dbraw/zinc/73/79/82/562737982.db2.gz GSEUCWFCVYVUCS-DEOSSOPVSA-N 0 0 532.515 5.586 1 5 KKBFRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3ccccc3)C2)cc1 ZINC000073372271 562738494 /nfs/dbraw/zinc/73/84/94/562738494.db2.gz CHEUPGZLJYVLCW-HHHXNRCGSA-N 0 0 540.601 5.696 1 5 KKBFRN O=C1CN2C(c3ccccc3)=NN(c3ccc([N+](=O)[O-])cc3)[C@]2(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1 ZINC000073404887 562738681 /nfs/dbraw/zinc/73/86/81/562738681.db2.gz UTQYGDCILBVUDZ-JGCGQSQUSA-N 0 0 564.045 6.390 1 5 KKBFRN CCOc1cc([C@H]2CC(c3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O ZINC000082170443 562741476 /nfs/dbraw/zinc/74/14/76/562741476.db2.gz BAAKYBARSNVSLK-AREMUKBSSA-N 0 0 662.637 5.980 1 5 KKBFRN COc1cc2c(c3oc4cccc(C)c4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 ZINC000084602180 562743981 /nfs/dbraw/zinc/74/39/81/562743981.db2.gz WRWPYJGLJSJEOK-KXVFYNJYSA-N 0 0 716.780 6.174 1 5 KKBFRN COc1ccc2c(c1)oc1c(c(OC)cc3c1[C@@H](OC(=O)[C@@]14CC[C@@](C)(C(=O)O1)C4(C)C)[C@@H](OC(=O)[C@@]14CC[C@@](C)(C(=O)O1)C4(C)C)C(C)(C)O3)c2=O ZINC000084602465 562744048 /nfs/dbraw/zinc/74/40/48/562744048.db2.gz RSNPRYCRSBOTQC-KXVFYNJYSA-N 0 0 732.779 5.874 1 5 KKBFRN CC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@@H]1c3c(ccc4c(=O)c5ccccc5oc43)OC(C)(C)[C@@H]1OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)OC2=O ZINC000084619419 562745259 /nfs/dbraw/zinc/74/52/59/562745259.db2.gz 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endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H](O)[C@@](C)(O)CCC=C(C)C ZINC000040164404 574410981 /nfs/dbraw/zinc/41/09/81/574410981.db2.gz BMVRDJXDSMPZGO-CXQCWIQFSA-N 0 0 570.902 11.104 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@@H]1C=C2[C@](C)(CCCC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(\C)[C@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1 ZINC000085744674 574411347 /nfs/dbraw/zinc/41/13/47/574411347.db2.gz KCYOZNARADAZIZ-LPEPXZGRSA-N 0 0 584.885 9.999 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C ZINC000085925670 574411527 /nfs/dbraw/zinc/41/15/27/574411527.db2.gz CMOLUFWHADIFGS-WBNQXALZSA-N 0 0 568.886 10.788 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1[C@@H](C(C)(C)O)CC[C@@]1(C)O ZINC000085930290 574411530 /nfs/dbraw/zinc/41/15/30/574411530.db2.gz VDFVQEJGOSCZNZ-DZRLCQPASA-N 0 0 570.902 10.793 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2[C@](C)(CCCC2(C)C)O1 ZINC000095619558 574411739 /nfs/dbraw/zinc/41/17/39/574411739.db2.gz WEJIOGMJJWSQFC-VGLUQLKYSA-N 0 0 568.886 10.788 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(C)/C=C/[C@@H]1C(C)=C[C@@H](O)CC1(C)C ZINC000100781310 574412255 /nfs/dbraw/zinc/41/22/55/574412255.db2.gz JRHJXXLCNATYLS-WVEGYYBBSA-N 0 0 584.885 9.615 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@@H]1C=C2[C@@](C)(C[C@@H](O)CC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(\C)[C@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1 ZINC000100781357 574412283 /nfs/dbraw/zinc/41/22/83/574412283.db2.gz YLUSVJDFTAATNS-YLNNOVQISA-N 0 0 600.884 8.970 1 5 endogenous,in-man KKBFRN CO[C@@H](COCCCCCCCCCC[C@@H](O)c1ccccc1)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000013602615 717108655 /nfs/dbraw/zinc/10/86/55/717108655.db2.gz QJQUHKJNZZIVDW-IZZNHLLZSA-O 0 0 518.652 5.102 1 5 KKBFRN COc1cc2c3c(c1OC)Oc1ccc(cc1)C[C@H]1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)C[C@@H]3[N@H+](C)CC2)CC[N+]1(C)[O-] ZINC000238770600 717163051 /nfs/dbraw/zinc/16/30/51/717163051.db2.gz BJIBONWGTYBODI-NGYPEZQGSA-N 0 0 638.761 7.175 1 5 KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C/C1=C(C)CCCC1(C)C ZINC000095910237 291916423 /nfs/dbraw/zinc/91/64/23/291916423.db2.gz DMASLKHVQRHNES-CEAVAEQOSA-N 0 0 552.887 11.577 1 5 biogenic,in-vitro KKBFRN COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccc(CSC(C)C)cc3c3c4c(c5c6cc(CSC(C)C)ccc6n2c5c31)C(=O)NC4 ZINC000003955489 561690846 /nfs/dbraw/zinc/69/08/46/561690846.db2.gz SIHPNVHZKXZMMW-DBGXEVAWSA-N 0 0 643.831 6.938 1 5 in-vivo KKBFRN c1ccc2c(c1)nc1ncccc1c2NCCCCCCCCCCNc1c2ccccc2nc2ncccc21 ZINC000004774361 561695281 /nfs/dbraw/zinc/69/52/81/561695281.db2.gz VPCMIRJNWSEUKH-UHFFFAOYSA-N 0 0 528.704 8.524 1 5 KKBFRN O=C1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(-n2c(=O)c3ccccc3nc2-c2ccccc2)cc1 ZINC000006006388 561701493 /nfs/dbraw/zinc/70/14/93/561701493.db2.gz OEAHDHOTBUXGEA-LJAQVGFWSA-N 0 0 520.570 5.740 1 5 KKBFRN COc1ccc2ssc3ccc(OC)c(c3O)c3c(OC)ccc(ssc4ccc(OC)c(c4O)c1c2O)c3O ZINC000006040715 561702124 /nfs/dbraw/zinc/70/21/24/561702124.db2.gz SHTIVYHBZQHROY-UHFFFAOYSA-N 0 0 616.760 8.213 1 5 KKBFRN O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1Cl ZINC000008696084 561708243 /nfs/dbraw/zinc/70/82/43/561708243.db2.gz NSHLZHMSTOYRRW-UHFFFAOYSA-N 0 0 562.353 5.432 3 5 KKBFRN O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3cc(Cl)c([N+](=O)[O-])cc32)CC1 ZINC000013538375 561718028 /nfs/dbraw/zinc/71/80/28/561718028.db2.gz QCGJNSJMSPESJH-UHFFFAOYSA-N 0 0 504.934 5.338 1 5 KKBFRN Cc1cc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c(C(=O)c2ccccc2)cc1Cl ZINC000015935121 561753208 /nfs/dbraw/zinc/75/32/08/561753208.db2.gz TYHCIJKGSLTRDR-UHFFFAOYSA-N 0 0 510.934 6.301 3 5 KKBFRN Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)cc1 ZINC000026251996 561774302 /nfs/dbraw/zinc/77/43/02/561774302.db2.gz ZTORJVQLJHBZSP-LVZFUZTISA-N 0 0 585.616 7.227 1 5 KKBFRN O=C(Nc1ccccn1)c1cccc(CN2C(=O)N(c3cccc([N+](=O)[O-])c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 ZINC000026575590 561799259 /nfs/dbraw/zinc/79/92/59/561799259.db2.gz GGABOCICEXDWLA-IHIHPJAWSA-N 0 0 657.727 5.629 1 5 KKBFRN C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccc([N+](=O)[O-])cc1 ZINC000026742982 561818351 /nfs/dbraw/zinc/81/83/51/561818351.db2.gz GMAIGIQFMVFLBZ-YLJVINNNSA-N 0 0 544.652 5.287 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1 ZINC000027110199 561841350 /nfs/dbraw/zinc/84/13/50/561841350.db2.gz FWBROTGHCXONFI-LVZFUZTISA-N 0 0 557.562 6.990 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)c2ccc3ccccc3c2)c(C(=O)c2ccccc2)c1 ZINC000027181644 561841903 /nfs/dbraw/zinc/84/19/03/561841903.db2.gz GYLWKKRIMMTVAE-DYTRJAOYSA-N 0 0 607.622 8.143 1 5 KKBFRN CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(C(=O)OC)cc1 ZINC000027201983 561845336 /nfs/dbraw/zinc/84/53/36/561845336.db2.gz QPRDBRCIEOWKBX-IMRQLAEWSA-N 0 0 573.650 5.574 1 5 KKBFRN CO[C@H]1[C@@H](N(C)C(=O)c2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O ZINC000027328290 561854169 /nfs/dbraw/zinc/85/41/69/561854169.db2.gz ZZSBPGIGIUFJRA-ZHBNBWILSA-N 0 0 586.648 5.398 1 5 KKBFRN CO[C@H]1[C@@H](N(C)C(=O)C(F)(F)F)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000027326185 561853697 /nfs/dbraw/zinc/85/36/97/561853697.db2.gz VWHZWDRIMLETBG-JAVUZYRSSA-N 0 0 562.548 5.155 1 5 KKBFRN O=C(c1ccc(CC[C@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CSC2=O)cc1)N1CCCC1 ZINC000027327301 561853983 /nfs/dbraw/zinc/85/39/83/561853983.db2.gz SZAQVEZCCLNZIX-AREMUKBSSA-N 0 0 559.644 5.573 1 5 KKBFRN C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1c2ccccc2cc2ccccc21)c1ccccc1 ZINC000027520488 561863530 /nfs/dbraw/zinc/86/35/30/561863530.db2.gz FDRLKINZOIUIDP-XAIPSOGISA-N 0 0 555.678 7.579 1 5 KKBFRN COC[C@@H]1C[C@H](COC)[C@H]2n3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)[C@@H]1N2Cc1ccccc1)C(=O)NC5=O ZINC000027553993 561868999 /nfs/dbraw/zinc/86/89/99/561868999.db2.gz PXQOOUNOEKBFMN-BMWGZYMZSA-N 0 0 584.676 6.228 1 5 KKBFRN CCCCC/C=C/C/C=C/CCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000027880798 561889076 /nfs/dbraw/zinc/88/90/76/561889076.db2.gz ICPPVEDRGDADTQ-OPUQNKJISA-O 0 0 548.722 6.588 1 5 KKBFRN O=C(c1c2ccc(O)cc2sc1-c1ccc(O)cc1)c1ccc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000028124777 561904783 /nfs/dbraw/zinc/90/47/83/561904783.db2.gz NFNGJIUIEGWWCL-UHFFFAOYSA-N 0 0 579.634 6.081 1 5 KKBFRN CC(C)C[C@H](CC(=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 ZINC000028473550 561927338 /nfs/dbraw/zinc/92/73/38/561927338.db2.gz LUXSXOXVDZUCGD-ZEZZXZOMSA-N 0 0 631.170 6.085 1 5 KKBFRN CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@@]2(OCC)c1cc(OC)c(OC)cc1Cl ZINC000028654310 561946305 /nfs/dbraw/zinc/94/63/05/561946305.db2.gz BGHJDQDOCFQTIP-WUFINQPMSA-N 0 0 620.511 7.114 1 5 KKBFRN CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@]2(OCC)c1ccc(OC)cc1 ZINC000028654326 561946333 /nfs/dbraw/zinc/94/63/33/561946333.db2.gz NGUIHSBUOXOWJC-KAYWLYCHSA-N 0 0 556.040 6.452 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)CCc2ccc(O)cc2)c(C(=O)c2ccccc2)c1 ZINC000029327519 562013487 /nfs/dbraw/zinc/01/34/87/562013487.db2.gz QWNKMGFAIYWEJJ-HEHNFIMWSA-N 0 0 601.615 7.015 1 5 KKBFRN CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCCc2c(N)[nH]c(N)nc2=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029242594 562010347 /nfs/dbraw/zinc/01/03/47/562010347.db2.gz PNEUFCKBRGHZHK-DEOSSOPVSA-N 0 0 687.745 5.004 1 5 KKBFRN CC[C@H](c1ccc(O)cc1)[C@H](CSCCCCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029393652 562018028 /nfs/dbraw/zinc/01/80/28/562018028.db2.gz SVEUMCABKLHKAQ-DNQXCXABSA-N 0 0 536.654 6.835 1 5 KKBFRN CC[C@@H](c1ccc(O)cc1)[C@H](CSCCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029395876 562018467 /nfs/dbraw/zinc/01/84/67/562018467.db2.gz JPEQSZXTYMBFBV-FCHUYYIVSA-N 0 0 508.600 6.055 1 5 KKBFRN CC[C@H](c1ccc(O)cc1)[C@@H](CSCCCCCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029398402 562019283 /nfs/dbraw/zinc/01/92/83/562019283.db2.gz ISOYPQOHWTTZMQ-RPBOFIJWSA-N 0 0 550.681 7.225 1 5 KKBFRN CCCCCCN(CCCCCSc1nc2cc([N+](=O)[O-])ccc2[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000029461911 562023275 /nfs/dbraw/zinc/02/32/75/562023275.db2.gz HSGUKJUHGOFKLQ-UHFFFAOYSA-N 0 0 519.618 7.126 1 5 KKBFRN Cc1ccc(CNc2cc(N3CCN(c4nc(-c5ccccc5Br)cs4)CC3)c(Cl)cc2[N+](=O)[O-])cc1 ZINC000038146598 562065321 /nfs/dbraw/zinc/06/53/21/562065321.db2.gz VOGYYDSMFHXYBB-UHFFFAOYSA-N 0 0 598.954 7.381 3 5 KKBFRN Cn1cncc1[C@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc(Br)cc1 ZINC000040393151 562073990 /nfs/dbraw/zinc/07/39/90/562073990.db2.gz LGNFVCZRMHOUOL-VWLOTQADSA-N 0 0 504.340 5.788 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(C)(C)O2 ZINC000042806587 562089710 /nfs/dbraw/zinc/08/97/10/562089710.db2.gz UYAFKDAZVPMESC-YBKGWWTBSA-N 0 0 603.593 6.702 1 5 KKBFRN COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CC[N+](C)([O-])[C@H]5C2)CCN1C ZINC000085510100 560074055 /nfs/dbraw/zinc/07/40/55/560074055.db2.gz YSJFSRXIDTYKBR-FLWINEGJSA-N 0 0 592.692 7.264 1 5 biogenic,in-vitro KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccccc1Cl)C(C)(C)O2 ZINC000044305753 562653527 /nfs/dbraw/zinc/65/35/27/562653527.db2.gz ICEWDKNQEOPGPK-AFNLMYEZSA-N 0 0 570.041 6.337 1 5 KKBFRN O=C(NCC1CCC(C(=O)N[C@@H]2CCCc3ccccc32)CC1)c1ccc(O)c(-c2cccc([N+](=O)[O-])c2)c1 ZINC000045338337 562661499 /nfs/dbraw/zinc/66/14/99/562661499.db2.gz ARNPYBTYJIETML-BLHVWRTFSA-N 0 0 527.621 5.697 1 5 KKBFRN Cc1ccc(-c2csc3ncn4c(=O)c5cc(Br)cc(Br)c5nc4c23)cc1 ZINC000045357649 562661937 /nfs/dbraw/zinc/66/19/37/562661937.db2.gz XFKWHKFWRQRHKX-UHFFFAOYSA-N 0 0 501.203 5.958 1 5 KKBFRN CN1CCN(c2cc3c(cc2Cl)CCN3C(=O)Cc2ccc(Cl)c(NC(=O)Nc3cccc([N+](=O)[O-])c3)c2)CC1 ZINC000049605422 562665846 /nfs/dbraw/zinc/66/58/46/562665846.db2.gz OHKKVEOFJWTKGQ-UHFFFAOYSA-N 0 0 583.476 5.429 1 5 KKBFRN Cc1ccc(NC(=O)CSc2snnc2-c2ccc(Br)cc2Br)c([N+](=O)[O-])c1 ZINC000049722799 562672569 /nfs/dbraw/zinc/67/25/69/562672569.db2.gz WZDHLQOVIQVTRE-UHFFFAOYSA-N 0 0 544.250 5.678 1 5 KKBFRN COC(=O)CSc1cc([N+](=O)[O-])sc1C1C(C(=O)OCc2ccccc2)=C(C)NC(C)=C1C(=O)OCc1ccccc1 ZINC000049757021 562675418 /nfs/dbraw/zinc/67/54/18/562675418.db2.gz BKRBDYHJIRKZRI-UHFFFAOYSA-N 0 0 608.694 5.643 1 5 KKBFRN COc1cc(/C=C/c2cc(C)c([N+](=O)[O-])c(C)c2)c(OC)cc1/C=C/C=C/c1cc(OC)c(/C=C/c2cc(C)c([N+](=O)[O-])c(C)c2)cc1OC ZINC000049762079 562676333 /nfs/dbraw/zinc/67/63/33/562676333.db2.gz ZIMZVNKGECPTFI-UYFZKRQQSA-N 0 0 676.766 9.838 1 5 KKBFRN COc1ccc(-c2cc(-c3cccc([N+](=O)[O-])c3)c3c(ncn4c(=O)c5cc(Br)cc(Br)c5nc34)n2)cc1 ZINC000049771255 562678116 /nfs/dbraw/zinc/67/81/16/562678116.db2.gz CVJADJHQNKFFKB-UHFFFAOYSA-N 0 0 633.256 6.567 1 5 KKBFRN CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](OC(=O)c5ccccc5[N+](=O)[O-])C(C)(C)[C@@H]4CC[C@@]32C)C(=O)O1 ZINC000049808420 562686691 /nfs/dbraw/zinc/68/66/91/562686691.db2.gz VWKBMFQFXWWZSR-XJODXOFVSA-N 0 0 607.788 7.428 1 5 KKBFRN O=C(Nc1ccccc1)N(C[C@H]1CCC[C@@H](N(Cc2ccccc2)C(=O)c2cccc([N+](=O)[O-])c2)C1)c1cccc(OCCN2CCOCC2)c1 ZINC000049938383 562695210 /nfs/dbraw/zinc/69/52/10/562695210.db2.gz AEZJPJAVMUUMLW-HJIQQCSTSA-N 0 0 691.829 7.246 1 5 KKBFRN COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2Cl)[C@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000064549735 562708125 /nfs/dbraw/zinc/70/81/25/562708125.db2.gz BKXPSTDRLRHBDC-PPYDQSFFSA-N 0 0 596.039 5.967 1 5 KKBFRN COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc([N+](=O)[O-])ccc1-c1cc(C(C)C)ccc1OC ZINC000064550067 562708204 /nfs/dbraw/zinc/70/82/04/562708204.db2.gz UQIMIGXNMDDUAE-UHFFFAOYSA-N 0 0 584.513 8.200 1 5 KKBFRN O=C(CCC(=O)N1CCCCC1)Nc1cc2c3ccccc3c(NC(=O)CCC(=O)N3CCCCC3)cc2c2ccccc12 ZINC000064564887 562708610 /nfs/dbraw/zinc/70/86/10/562708610.db2.gz AUESHWJMGDJMCF-UHFFFAOYSA-N 0 0 592.740 6.609 1 5 KKBFRN C[C@@H]1CCCCCCCc2cc(OCc3ccc([N+](=O)[O-])cc3)cc(OCc3ccc([N+](=O)[O-])cc3)c2C(=O)O1 ZINC000066077732 562710331 /nfs/dbraw/zinc/71/03/31/562710331.db2.gz HOTBJXNVYWFLNF-OAQYLSRUSA-N 0 0 548.592 7.103 1 5 KKBFRN O=[N+]([O-])c1cn(C[C@@H](OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)c(Br)n1 ZINC000066078646 562710475 /nfs/dbraw/zinc/71/04/75/562710475.db2.gz GBWHEWOPYHFWNC-MRXNPFEDSA-N 0 0 505.583 6.472 1 5 KKBFRN O=[N+]([O-])c1ccc(-c2c[nH]c(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)n2)cc1 ZINC000066252013 562714621 /nfs/dbraw/zinc/71/46/21/562714621.db2.gz XVFHWJYHLLBKSV-UHFFFAOYSA-N 0 0 552.392 6.868 1 5 KKBFRN O=[N+]([O-])c1cccc([C@@H]2O[C@@H](c3cc(C(F)(F)F)nc4c3cccc4C(F)(F)F)[C@H]3CCCCN32)c1 ZINC000066259334 562715241 /nfs/dbraw/zinc/71/52/41/562715241.db2.gz JEMBGEPGIXWINA-COPCDDAFSA-N 0 0 511.422 6.805 1 5 KKBFRN O=[N+]([O-])c1ccccc1[C@@H]1O[C@@H](c2cc(C(F)(F)F)nc3c2cccc3C(F)(F)F)[C@H]2CCCCN21 ZINC000066259328 562715245 /nfs/dbraw/zinc/71/52/45/562715245.db2.gz HLFINDRDUOPFOH-COPCDDAFSA-N 0 0 511.422 6.805 1 5 KKBFRN CCc1cc(=O)c2ccc3c(c2o1)[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)O3 ZINC000066259785 562715335 /nfs/dbraw/zinc/71/53/35/562715335.db2.gz UXZIEJGZUTUQSE-KAYWLYCHSA-N 0 0 588.525 5.467 1 5 KKBFRN CCOP(=O)(OCC)[C@@H](Nc1ccc(I)cc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000071316025 562717806 /nfs/dbraw/zinc/71/78/06/562717806.db2.gz VTKPMRAAPGXYIV-QGZVFWFLSA-N 0 0 524.679 6.230 1 5 KKBFRN O=C1COc2c([N+](=O)[O-])cc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F ZINC000071340872 562719843 /nfs/dbraw/zinc/71/98/43/562719843.db2.gz RSHXAPSCFMNFFQ-UHFFFAOYSA-N 0 0 544.317 5.156 1 5 KKBFRN CC(C)C[C@H](NC(=O)c1ccc(-c2cc(=O)c3cc([N+](=O)[O-])c(N[C@H](C)C4CCCCC4)cc3o2)cc1)C(N)=O ZINC000072110435 562721822 /nfs/dbraw/zinc/72/18/22/562721822.db2.gz OYKRHXHJPJWNMX-KOSHJBKYSA-N 0 0 548.640 5.379 1 5 KKBFRN CC(C)C[C@@H](NC(=O)c1ccc(-c2cc(=O)c3cc([N+](=O)[O-])c(N[C@@H](C)C4CCCCC4)cc3o2)cc1)C(N)=O ZINC000072111247 562721927 /nfs/dbraw/zinc/72/19/27/562721927.db2.gz OYKRHXHJPJWNMX-MHECFPHRSA-N 0 0 548.640 5.379 1 5 KKBFRN COc1ccccc1/C=C(/C(=O)N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3)c1ccc([N+](=O)[O-])cc1 ZINC000072112265 562722042 /nfs/dbraw/zinc/72/20/42/562722042.db2.gz SMWIIUVVUILGJN-GJQZOAKKSA-N 0 0 694.693 5.691 1 5 KKBFRN COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCN(c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)CC1 ZINC000072119810 562723858 /nfs/dbraw/zinc/72/38/58/562723858.db2.gz LOSSUDVGUBSCBP-UHFFFAOYSA-N 0 0 687.700 7.292 1 5 KKBFRN CC(C)(C)c1ccc2c(c1)[C@](OCC1(CO)CC1)(c1ccc(Cl)cc1)N(Cc1ccc([N+](=O)[O-])cc1)C2=O ZINC000072126849 562725465 /nfs/dbraw/zinc/72/54/65/562725465.db2.gz PUJWNBIPRAQREZ-SSEXGKCCSA-N 0 0 535.040 6.192 1 5 KKBFRN O=C1c2cccc(Cl)c2[C@@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000072126877 562725505 /nfs/dbraw/zinc/72/55/05/562725505.db2.gz DWRQUFAXBKEFJN-SANMLTNESA-N 0 0 513.377 5.548 1 5 KKBFRN O=C1c2cc(Br)ccc2[C@@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000072126886 562725538 /nfs/dbraw/zinc/72/55/38/562725538.db2.gz FYLXQDKKYXQVKT-SANMLTNESA-N 0 0 557.828 5.657 1 5 KKBFRN CC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1 ZINC000072126959 562725540 /nfs/dbraw/zinc/72/55/40/562725540.db2.gz YCUXMKVBHKDTAX-SSEXGKCCSA-N 0 0 535.040 6.192 1 5 KKBFRN CN1CCN(C(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)cc2)CC1 ZINC000072148898 562729911 /nfs/dbraw/zinc/72/99/11/562729911.db2.gz HNCDDGJTSXOQNV-UHFFFAOYSA-N 0 0 669.707 7.828 1 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cc5c6ccccc6ccc5c5ccccc35)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000072150253 562730074 /nfs/dbraw/zinc/73/00/74/562730074.db2.gz NBMBSFZTFGJMGR-GTPNLVIDSA-N 0 0 625.677 7.686 1 5 KKBFRN CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)N[C@H]1c1ccc(SCc2ccco2)c([N+](=O)[O-])c1 ZINC000072153234 562730153 /nfs/dbraw/zinc/73/01/53/562730153.db2.gz MZJHSCUYBWXIDY-BQXSUFNCSA-N 0 0 667.784 7.841 3 5 KKBFRN CCC[C@@](C)(c1ccc(OC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(OC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000072180058 562732477 /nfs/dbraw/zinc/73/24/77/562732477.db2.gz AIGNPFSJUNPNBC-YTTGMZPUSA-N 0 0 583.597 7.368 1 5 KKBFRN CC1(C)C=Cc2cc(CN(c3ccccc3)S(=O)(=O)c3ccc(Oc4c(Cl)cccc4[N+](=O)[O-])cc3)ccc2O1 ZINC000072181778 562732777 /nfs/dbraw/zinc/73/27/77/562732777.db2.gz NRZQOKIZCZOKMX-UHFFFAOYSA-N 0 0 577.058 7.620 1 5 KKBFRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](c3cccs3)C2)cc1 ZINC000073273262 562737232 /nfs/dbraw/zinc/73/72/32/562737232.db2.gz KJNSKKVIMVOSRG-DEOSSOPVSA-N 0 0 608.614 5.938 1 5 KKBFRN COc1ccc2cc(CCC(=O)C[C@@H](Nc3ccc(S(N)(=O)=O)cc3)c3ccc([N+](=O)[O-])cc3)ccc2c1 ZINC000073310547 562737793 /nfs/dbraw/zinc/73/77/93/562737793.db2.gz LCXIDTWJFVSWNI-MUUNZHRXSA-N 0 0 533.606 5.149 1 5 KKBFRN C[C@@](O)(CSc1ccc(Br)cc1)c1nc(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)no1 ZINC000073315016 562737997 /nfs/dbraw/zinc/73/79/97/562737997.db2.gz JGUJZFVSEUNJSR-QGZVFWFLSA-N 0 0 504.284 5.426 1 5 KKBFRN COc1cc(C[C@@H]2CCCC[C@@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Br)c(Br)c1OC ZINC000082149010 562739664 /nfs/dbraw/zinc/73/96/64/562739664.db2.gz XRIPWOSGXFVJPA-SJCJKPOMSA-N 0 0 602.232 6.004 1 5 KKBFRN O=C(Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000082154135 562740359 /nfs/dbraw/zinc/74/03/59/562740359.db2.gz DPMWPZDHGZWPOE-UHFFFAOYSA-N 0 0 585.979 7.545 1 5 KKBFRN O=C(c1ccccc1)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000082158400 562741150 /nfs/dbraw/zinc/74/11/50/562741150.db2.gz KRVXLABDENLEJJ-GDLZYMKVSA-N 0 0 531.547 6.578 1 5 KKBFRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[C@H](c3ccccc3)C2)cc1 ZINC000082186036 562742343 /nfs/dbraw/zinc/74/23/43/562742343.db2.gz RFTVRRQJUSNBAK-MHZLTWQESA-N 0 0 635.680 5.461 1 5 KKBFRN C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)c(C)c5c(=O)n(OC)c4=O)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000084604733 562744325 /nfs/dbraw/zinc/74/43/25/562744325.db2.gz PPACROBEHNUYIN-AVRDEDQJSA-N 0 0 607.711 5.735 1 5 KKBFRN COc1cc2c(c3oc4c(F)cccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 ZINC000084618643 562745113 /nfs/dbraw/zinc/74/51/13/562745113.db2.gz YEMGKJCZJHUNIB-BNAGAOJLSA-N 0 0 720.743 6.005 1 5 KKBFRN CC(C)C[C@@H](NC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc21 ZINC000084713051 562750861 /nfs/dbraw/zinc/75/08/61/562750861.db2.gz NVWNISCZAGQTIT-OBPKHPNMSA-N 0 0 628.129 6.097 1 5 KKBFRN N[C@@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccccc1 ZINC000084742205 562752263 /nfs/dbraw/zinc/75/22/63/562752263.db2.gz DWPLTKCPMPAYLM-BGBZWTTGSA-N 0 0 586.604 6.376 1 5 KKBFRN CCCCCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCCCCC ZINC000095537943 562754453 /nfs/dbraw/zinc/75/44/53/562754453.db2.gz JUGNWHXPPPKKAL-VMPREFPWSA-N 0 0 775.878 5.518 1 5 KKBFRN CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc32)cc1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)S(=O)(=O)c1cccc2cnccc21 ZINC000095542301 562756667 /nfs/dbraw/zinc/75/66/67/562756667.db2.gz VOBLEUYUONVXOI-DHUJRADRSA-N 0 0 766.858 5.040 1 5 KKBFRN CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)c1cn(C(=S)Nc2cccc([N+](=O)[O-])c2)nc14 ZINC000095591328 562775604 /nfs/dbraw/zinc/77/56/04/562775604.db2.gz GKTMJRYNOCXBBU-AWXAYHHUSA-N 0 0 550.725 6.515 1 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cc(-c5ccc([N+](=O)[O-])cc5)n5nc(-c6ccccc6)cc5n3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000095596470 562777020 /nfs/dbraw/zinc/77/70/20/562777020.db2.gz KNARAEKAHJNADQ-SBVMXGHTSA-N 0 0 755.740 6.132 1 5 KKBFRN O=[N+]([O-])c1ccc(CSc2nc3ccccc3c(SCc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)n2)cc1 ZINC000095602120 562779922 /nfs/dbraw/zinc/77/99/22/562779922.db2.gz PBJQQKZQPFEFDQ-UHFFFAOYSA-N 0 0 563.668 6.970 1 5 KKBFRN O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC1CCCCC1)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)OC1CCCCC1 ZINC000095609584 562783868 /nfs/dbraw/zinc/78/38/68/562783868.db2.gz RBAIFMWPSHMMFE-URLMMPGGSA-N 0 0 771.846 5.023 1 5 KKBFRN Oc1ccc2c(c1)c1nc3[nH]c(nc4nc(nc5nc(nc2[nH]1)-c1ccccc1-5)-c1ccccc1-4)c1ccccc13 ZINC000096905102 562798489 /nfs/dbraw/zinc/79/84/89/562798489.db2.gz GRHHBRQSUQZMOY-UHFFFAOYSA-N 0 0 530.551 6.575 1 5 KKBFRN Cc1cc(C)n2nc(SCc3nnc(SCc4cc(=O)oc5c6ccccc6ccc45)s3)nc2n1 ZINC000096910553 562800033 /nfs/dbraw/zinc/80/00/33/562800033.db2.gz VKFYYCQJINFZEL-UHFFFAOYSA-N 0 0 518.649 5.437 1 5 KKBFRN COc1cc2c(cc1C)c(OC)cc1c(C)c3c(cc12)O[C@@H]1c2c4cc(OC)c(C)cc4c(O)cc2C(C)(C)C(=O)[C@]1(OC)O3 ZINC000096914488 562800762 /nfs/dbraw/zinc/80/07/62/562800762.db2.gz BTWUONYKONENGB-ZLHGTEGGSA-N 0 0 608.687 7.518 1 5 KKBFRN O=C(Nc1ccc(Nc2ncnc3ccc([N+](=O)[O-])cc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000096923126 562801978 /nfs/dbraw/zinc/80/19/78/562801978.db2.gz PIPDRBAGHPBTMW-UHFFFAOYSA-N 0 0 502.840 6.598 1 5 KKBFRN CC(=O)Oc1c(C2=NN(C(C)=O)[C@@H](c3ccccc3[N+](=O)[O-])O2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c21 ZINC000098082120 562805212 /nfs/dbraw/zinc/80/52/12/562805212.db2.gz RISBMRQNJJWWEB-SSEXGKCCSA-N 0 0 579.594 6.098 1 5 KKBFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2c(=O)/c(=C\c3ccc(Cl)cc3Cl)sc2=N1 ZINC000098083352 562805427 /nfs/dbraw/zinc/80/54/27/562805427.db2.gz UBOHCDGUGRKUBR-XOBACGFXSA-N 0 0 583.428 5.228 1 5 KKBFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2c(=O)/c(=C\c3ccc(Cl)cc3Cl)sc2=N1 ZINC000098083353 562805432 /nfs/dbraw/zinc/80/54/32/562805432.db2.gz UBOHCDGUGRKUBR-SEXPAEGTSA-N 0 0 583.428 5.228 1 5 KKBFRN Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccc(C(=O)N2N=C(c3ccccc3)C[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000098083636 562805468 /nfs/dbraw/zinc/80/54/68/562805468.db2.gz FRBDYKYVQDYCFV-NDEPHWFRSA-N 0 0 687.348 7.119 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(Br)cc2)N=C(SCc2ccc(Cl)cc2)N1 ZINC000102274022 562813086 /nfs/dbraw/zinc/81/30/86/562813086.db2.gz SNWLOUZWJOYOIE-QHCPKHFHSA-N 0 0 571.884 6.857 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(-c4c(C)cccc4[N+](=O)[O-])o3)C2)cc1OC ZINC000103167171 562814651 /nfs/dbraw/zinc/81/46/51/562814651.db2.gz ZBPTXXZEEYDGLB-VWLOTQADSA-N 0 0 611.636 7.568 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2)cc1OC ZINC000103181035 562815233 /nfs/dbraw/zinc/81/52/33/562815233.db2.gz ZGIYJQVNAGUDPV-SANMLTNESA-N 0 0 611.636 7.568 1 5 KKBFRN CCN(CC)C(=O)[C@H]1CCCCN1Cc1c(Br)c2ccc(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103204623 562816384 /nfs/dbraw/zinc/81/63/84/562816384.db2.gz CIRONTZJNGLJOR-XMMPIXPASA-N 0 0 543.502 6.004 1 5 KKBFRN O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@@H]1c1ccccc1Cl ZINC000103212691 562816764 /nfs/dbraw/zinc/81/67/64/562816764.db2.gz LYSLRZUCYORLKH-MUUNZHRXSA-N 0 0 572.024 7.221 1 5 KKBFRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1cc2ccccc2nc1Cl ZINC000103218482 562817314 /nfs/dbraw/zinc/81/73/14/562817314.db2.gz UBPDTCOVBPLUNJ-FESLSTPNSA-N 0 0 529.896 5.637 1 5 KKBFRN Cc1ccc(S(=O)(=O)Oc2ccc(N(Cc3ccc([N+](=O)[O-])cc3)Cc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000103219129 562817339 /nfs/dbraw/zinc/81/73/39/562817339.db2.gz JFXIRMVAMPSYMA-UHFFFAOYSA-N 0 0 533.562 5.786 1 5 KKBFRN O=C(CSc1nnc(-c2ccc3ncccc3c2)n1-c1cccc2ccccc21)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000103226754 562817858 /nfs/dbraw/zinc/81/78/58/562817858.db2.gz QLZLUKQBCVUPSQ-UHFFFAOYSA-N 0 0 589.662 6.884 1 5 KKBFRN O=C(CSc1ccc([N+](=O)[O-])cc1)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000103267749 562822556 /nfs/dbraw/zinc/82/25/56/562822556.db2.gz QFRLBXSOFBGUBQ-HSZRJFAPSA-N 0 0 553.518 6.190 1 5 KKBFRN CCOC(=O)[C@@H](Cc1ccc(OCc2cc(=O)oc3c4ccccc4ccc23)cc1)NC(=O)c1ccccc1 ZINC000103285948 562823770 /nfs/dbraw/zinc/82/37/70/562823770.db2.gz MPQMNVFIPHMFJL-MUUNZHRXSA-N 0 0 521.569 5.429 1 5 KKBFRN O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1-c1nc2ccc([N+](=O)[O-])cc2s1 ZINC000103291816 562824210 /nfs/dbraw/zinc/82/42/10/562824210.db2.gz ZGSXOVFFNAFLIG-UHFFFAOYSA-N 0 0 558.211 6.096 1 5 KKBFRN COc1cc(-c2c3ccc(cc4ccc([nH]4)c(-c4cc(OC)c(OC)c(OC)c4)c4ccc(cc5ccc2n5)[nH]4)n3)cc(OC)c1OC ZINC000150545350 562844384 /nfs/dbraw/zinc/84/43/84/562844384.db2.gz BNDKVIZDTGNNTO-UHFFFAOYSA-N 0 0 642.712 8.256 1 5 KKBFRN Cn1c2nc3ccccc3c-2c(NCCCN2CC[NH+](CCCNc3c4c5ccccc5nc-4n(C)c4ccc(Cl)cc43)CC2)c2cc(Cl)ccc21 ZINC000150573612 562845189 /nfs/dbraw/zinc/84/51/89/562845189.db2.gz RTFFXIBPQNMFMI-UHFFFAOYSA-N 0 0 729.760 9.205 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(-c4cc(Cl)c(Cl)cc4Cl)o3)C2)cc1OC ZINC000150576172 562845320 /nfs/dbraw/zinc/84/53/20/562845320.db2.gz YHYYPQHJVPADKJ-RUZDIDTESA-N 0 0 655.947 9.311 1 5 KKBFRN Cc1ccc([C@H]2C([N+](=O)[O-])=C3N(Cc4ccc(Cl)nc4)CCN3[C@H](c3ccc(C)s3)[C@@]2(C2=NCCN2Cc2ccc(Cl)nc2)[N+](=O)[O-])s1 ZINC000150587361 562845908 /nfs/dbraw/zinc/84/59/08/562845908.db2.gz SOASCTRXYWLCBE-UMZKNKDHSA-N 0 0 725.684 6.555 1 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc2nc3ccccc3nc21 ZINC000150610311 562848344 /nfs/dbraw/zinc/84/83/44/562848344.db2.gz ALSVTFPOQSYICE-ILMRHPAMSA-N 0 0 640.004 5.915 1 5 KKBFRN COC(=O)C1=C(C(=O)Nc2cccnc2Cl)N(c2ccc(OC)cc2[N+](=O)[O-])C(c2ccc(C)cc2)=C[C@H]1c1ccc(OC)cc1OC ZINC000150610537 562848366 /nfs/dbraw/zinc/84/83/66/562848366.db2.gz OCTDARMVCSNXNY-VWLOTQADSA-N 0 0 671.106 6.688 1 5 KKBFRN CC1(C)CCC(C[NH+]2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cncc(Br)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 ZINC000165241766 562849917 /nfs/dbraw/zinc/84/99/17/562849917.db2.gz ONPBMNPWPIJEFB-UHFFFAOYSA-N 0 0 908.316 8.941 1 5 KKBFRN O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc([N+](=O)[O-])c4)n3)c(F)c2)CC1 ZINC000169350845 562862936 /nfs/dbraw/zinc/86/29/36/562862936.db2.gz BFVFVHGJGMNAMZ-UHFFFAOYSA-N 0 0 546.490 5.556 1 5 KKBFRN CCCCCCO[C@H](C)c1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000169372752 562864865 /nfs/dbraw/zinc/86/48/65/562864865.db2.gz HPLAWPSJWDDMTO-HWUUJZMBSA-N 0 0 740.942 9.081 1 5 KKBFRN C[NH+](C)CCCNc1ccc(S(=O)(=O)[N-]C(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)sc2CCCc2ccccc2)cc1[N+](=O)[O-] ZINC000169709958 562870507 /nfs/dbraw/zinc/87/05/07/562870507.db2.gz MAQWCQXTGYRNPU-UHFFFAOYSA-N 0 0 839.038 7.134 1 5 KKBFRN O=[N+]([O-])c1ccc(C2=NO[C@H](c3ccc(N4CCC(Oc5ccc(OC(F)(F)F)cc5)CC4)cc3)C2)o1 ZINC000222733193 562879912 /nfs/dbraw/zinc/87/99/12/562879912.db2.gz GYNRFDGQBRANSH-QHCPKHFHSA-N 0 0 517.460 6.000 1 5 KKBFRN C=c1c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(c6c(=O)n(CCCCCC)c(=O)c1c-6[nH]2)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4[C@H](C)OCCC)c(C)c3CC ZINC000253634000 562882144 /nfs/dbraw/zinc/88/21/44/562882144.db2.gz LZOOUQTXCPEDBB-KMDNEMHUSA-N 0 0 721.943 9.101 1 5 KKBFRN Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)C[N+](C)(C)[O-])C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)OCCCC[C@H](C)O2 ZINC000299839481 562888213 /nfs/dbraw/zinc/88/82/13/562888213.db2.gz YFVYGGZSEKNYEB-DWYUEALBSA-N 0 0 746.903 5.773 1 5 KKBFRN O=[N+]([O-])c1ccccc1[C@@H]1CC(c2ccccc2)=NN1C(=S)Nc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(F)cc2)n1 ZINC000299839724 562888300 /nfs/dbraw/zinc/88/83/00/562888300.db2.gz SURRECHRWYIHDL-MHZLTWQESA-N 0 0 623.649 7.093 1 5 KKBFRN COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OC3Cc4ccccc4C3)c2)c(OC2Cc3ccccc3C2)c1 ZINC000299852947 562891022 /nfs/dbraw/zinc/89/10/22/562891022.db2.gz ZUXVYECZVDVMAR-UHFFFAOYSA-N 0 0 564.594 5.726 1 5 KKBFRN CC(=O)N1N=C(c2ccccc2)C[C@H]1c1cn(-c2ccc(Br)cc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000299864518 562894133 /nfs/dbraw/zinc/89/41/33/562894133.db2.gz RPDXEGVDQSVKNV-VWLOTQADSA-N 0 0 530.382 5.908 1 5 KKBFRN C=c1c2cc3[nH]c(cc4nc(cc5[nH]c(c6c(n2)c1c(=O)n(OC)c6=O)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4=CCc1ccc2ccccc2n1)c(C)c3CC ZINC000299871380 562895690 /nfs/dbraw/zinc/89/56/90/562895690.db2.gz YIAZNFVHGDWSNR-NOBLJRNRSA-N 0 0 734.857 7.810 1 5 KKBFRN Ic1ccc2nc3ccc(=Nc4ccc5c(c4)N(c4ccccc4)c4cc(I)ccc4N5)cc-3n(-c3ccccc3)c2c1 ZINC000377794994 562895927 /nfs/dbraw/zinc/89/59/27/562895927.db2.gz VQIDRIIUZYVFKR-UHFFFAOYSA-N 0 0 779.423 10.099 1 5 KKBFRN COc1ccc2nc3ccc4ccn(CCCCCCCCCCn5ccc6ccc7nc8ccc(OC)cc8c7c6c5)cc4c3c2c1 ZINC000377805971 562895985 /nfs/dbraw/zinc/89/59/85/562895985.db2.gz NSHMTBLRMKVOLJ-UHFFFAOYSA-N 0 0 634.824 10.837 1 5 KKBFRN COc1cc2cccnc2c(N[C@H](C)CCCNc2nc(C)c(C(=O)OC(C)C)c(-c3ccccc3[N+](=O)[O-])n2)c1 ZINC000473113700 562898818 /nfs/dbraw/zinc/89/88/18/562898818.db2.gz KFRMMBFMBDKWLI-LJQANCHMSA-N 0 0 558.639 5.597 1 5 KKBFRN O=[N+]([O-])c1ccc(N2N=C(c3ccc(F)cc3)C[C@H]2c2cn(-c3ccccc3)nc2-c2ccc(Cl)c(Cl)c2)cc1 ZINC000473119475 562899282 /nfs/dbraw/zinc/89/92/82/562899282.db2.gz AXXZTCGSSPDFLA-LJAQVGFWSA-N 0 0 572.427 8.249 1 5 KKBFRN COc1ccc(N(C(=O)c2cc(C)ccc2C)[C@@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000653716005 562908523 /nfs/dbraw/zinc/90/85/23/562908523.db2.gz NBYXJYSYYYODNC-GDLZYMKVSA-N 0 0 545.636 6.066 1 5 KKBFRN Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnc(Nc2ccc(C)c([N+](=O)[O-])c2)nc1 ZINC000653729295 562909370 /nfs/dbraw/zinc/90/93/70/562909370.db2.gz BWMPQCMAFPEXPM-UHFFFAOYSA-N 0 0 550.497 6.269 1 5 KKBFRN CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2cc(OC)cc(OC)c2)ccc1C ZINC000653737397 562909753 /nfs/dbraw/zinc/90/97/53/562909753.db2.gz ORFNDVRLMKJBFQ-UHFFFAOYSA-N 0 0 571.594 5.309 1 5 KKBFRN COC(=O)C1C(Nc2ccccc2)=C[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000653793996 562912864 /nfs/dbraw/zinc/91/28/64/562912864.db2.gz YHHGKWSOKZIZHB-JDXGNMNLSA-N 0 0 550.571 6.735 1 5 KKBFRN O=C1c2cc(Br)ccc2Oc2cc([N+](=O)[O-])ccc2N1c1ccc(I)cc1F ZINC000653833215 562914590 /nfs/dbraw/zinc/91/45/90/562914590.db2.gz FHSSEJAOYYFMQW-UHFFFAOYSA-N 0 0 555.097 6.185 1 5 KKBFRN C[N@H+](CCCOc1ccc2c(c1)oc(=O)c1ccccc21)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1 ZINC000653837818 562914736 /nfs/dbraw/zinc/91/47/36/562914736.db2.gz FFAOXMVJVQDCQO-UHFFFAOYSA-N 0 0 578.709 7.349 1 5 KKBFRN Cc1c(OCC(=O)N2[C@H](C)CCC[C@H]2C)ccc2c(=O)c3ccc(OCC(=O)N4[C@H](C)CCC[C@@H]4C)cc3oc12 ZINC000653840630 562914856 /nfs/dbraw/zinc/91/48/56/562914856.db2.gz OIFGQRIJDDVOFC-CIAFKFPVSA-N 0 0 548.680 5.591 1 5 KKBFRN Cn1c2c(O)cccc2c(=O)c2c(O)c([C@H]3CC(C)(C)Oc4cc(O)c5c(=O)c6cccc(O)c6n(C)c5c43)c3c(c21)C=CC(C)(C)O3 ZINC000085852988 571789987 /nfs/dbraw/zinc/78/99/87/571789987.db2.gz PIZIMOGOEZLCMG-FQEVSTJZSA-N 0 0 646.696 6.396 1 5 endogenous,in-man KKBFRN Cn1c2c(O)cccc2c(=O)c2c(O)c([C@@H]3CC(C)(C)Oc4cc(O)c5c(=O)c6cccc(O)c6n(C)c5c43)c3c(c21)C=CC(C)(C)O3 ZINC000085852994 571790185 /nfs/dbraw/zinc/79/01/85/571790185.db2.gz PIZIMOGOEZLCMG-HXUWFJFHSA-N 0 0 646.696 6.396 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C ZINC000040164377 574410951 /nfs/dbraw/zinc/41/09/51/574410951.db2.gz OAIJSZIZWZSQBC-BOJOQWLHSA-N 0 0 536.888 12.938 1 5 endogenous,in-man KKBFRN CC(/C=C/C1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C(C)=C\C=C/C=C(C)\C=C\C=C(C)\C=C\[C@@H]1C(C)=CC=CC1(C)C ZINC000040164407 574410983 /nfs/dbraw/zinc/41/09/83/574410983.db2.gz HBHHQQIZEXNSHZ-HUPPYZCFSA-N 0 0 550.871 11.209 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@@H]1C=C2[C@](C)(CCCC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(\C)[C@@H]1C=C2[C@@](C)(CCCC2(C)C)O1 ZINC000085744660 574411329 /nfs/dbraw/zinc/41/13/29/574411329.db2.gz JLFOTJPFBATTLK-LPFRBSGISA-N 0 0 568.886 11.028 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)CCCC2(C)C ZINC000085925677 574411523 /nfs/dbraw/zinc/41/15/23/574411523.db2.gz LLQCIZOXARRMDO-ZMLCYSRUSA-N 0 0 568.886 10.788 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C=C(\C)CC[C@H]1OC1(C)C ZINC000086021088 574411623 /nfs/dbraw/zinc/41/16/23/574411623.db2.gz GTXHICADEVOUIY-MITKWYGASA-N 0 0 552.887 12.149 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/[C@@H]1C(C)=CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2[C@](C)(CCCC2(C)C)O1 ZINC000095619563 574411740 /nfs/dbraw/zinc/41/17/40/574411740.db2.gz QWVMSYBGKWZIIE-UXFLZWNPSA-N 0 0 552.887 11.673 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@@H]1C=C2[C@@](C)(CCCC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(\C)[C@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1 ZINC000100772310 574411901 /nfs/dbraw/zinc/41/19/01/574411901.db2.gz KCYOZNARADAZIZ-QOZCLEOHSA-N 0 0 584.885 9.999 1 5 endogenous,in-man KKBFRN CC(=C\C=C/C=C(C)/C=C\C=C(C)/C=C/[C@@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O)/C=C\C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C ZINC000100778230 574412164 /nfs/dbraw/zinc/41/21/64/574412164.db2.gz DJOWTWWHMWQATC-FMRVCYMMSA-N 0 0 602.900 8.713 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@H]1C=C2[C@@](C)(CCCC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(\C)[C@H]1C=C2[C@](C)(CCCC2(C)C)O1 ZINC000100781363 574412305 /nfs/dbraw/zinc/41/23/05/574412305.db2.gz JLFOTJPFBATTLK-CNQSDLFNSA-N 0 0 568.886 11.028 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000169364751 717156507 /nfs/dbraw/zinc/15/65/07/717156507.db2.gz KLYNYRJKJWVCIW-TUQLLQEQSA-O 0 0 672.864 8.267 1 5 KKBFRN C[N+](C)(C)CCO[P@@](=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc([125I])cc1 ZINC000101415100 717144851 /nfs/dbraw/zinc/14/48/51/717144851.db2.gz ZOAIEFWMQLYMTF-JSCIPDPJSA-O 0 0 636.633 8.915 1 5 KKBFRN C/C(OC(C)(C)C)=C(\C(=O)OC(C)(C)C)[C@]1(C)C[C@@]2(C)[C@@]3(CC[N+]2([O-])C[C@@]1(C)C(C)(C)C(C)(C)C)C(=O)Nc1ccccc13 ZINC000238775003 717163263 /nfs/dbraw/zinc/16/32/63/717163263.db2.gz YYCBNPMDTRNAIO-IVERRACPSA-N 0 0 610.880 8.273 1 5 KKBFRN CC(/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O ZINC000095910553 517345919 /nfs/dbraw/zinc/34/59/19/517345919.db2.gz FJRIGPREPNIRNO-HBACESBPSA-N 0 0 602.900 8.569 1 5 biogenic,in-vitro KKBFRN O=C1CS[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(-c2ccc(-n3c(=O)c4ccccc4nc3-c3ccccc3)cc2)cc1 ZINC000006006361 561701533 /nfs/dbraw/zinc/70/15/33/561701533.db2.gz CFEBEKAVOLREQY-DHUJRADRSA-N 0 0 596.668 7.407 1 5 KKBFRN Cc1ccc(Cn2c3ccccc3nc2[C@H](CO)Nc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)cc1 ZINC000012490097 561711094 /nfs/dbraw/zinc/71/10/94/561711094.db2.gz ZDSDYLSRLHCZKO-NRFANRHFSA-N 0 0 520.014 6.224 3 5 KKBFRN NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1 ZINC000013878868 561735353 /nfs/dbraw/zinc/73/53/53/561735353.db2.gz BIYLBWGWDPZLPM-AREMUKBSSA-N 0 0 502.615 5.548 3 5 KKBFRN NC(=O)C[C@@H](NC(=O)c1cccc(Br)c1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1 ZINC000015936204 561753309 /nfs/dbraw/zinc/75/33/09/561753309.db2.gz GHXQCQCPCPBWDP-OAQYLSRUSA-N 0 0 517.424 5.229 3 5 KKBFRN O=C(Nc1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1 ZINC000017546114 561756215 /nfs/dbraw/zinc/75/62/15/561756215.db2.gz DGTRDZMPGAVZJJ-UHFFFAOYSA-N 0 0 518.904 7.386 3 5 KKBFRN O=C(Nc1cccc(-c2csc(Nc3ccc(Cl)cc3)n2)c1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1 ZINC000017546120 561756372 /nfs/dbraw/zinc/75/63/72/561756372.db2.gz PRYZFYUUYPMCTI-UHFFFAOYSA-N 0 0 518.904 7.386 3 5 KKBFRN COc1cc(Br)c(Nc2nc(C)nc(-c3ccccc3C(F)(F)F)c2[N+](=O)[O-])c(OC)c1 ZINC000026004490 561765467 /nfs/dbraw/zinc/76/54/67/561765467.db2.gz YNRKOETTZMCNDE-UHFFFAOYSA-N 0 0 513.270 5.902 1 5 KKBFRN C=C1[NH2+]C(=C)C(C(=O)OC)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])OC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000026187822 561773009 /nfs/dbraw/zinc/77/30/09/561773009.db2.gz YTYFONCKNDOXFI-NNVAXZCYSA-N 0 0 646.609 5.769 1 5 KKBFRN N=C(c1ccc(Cl)cc1)N(N)S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000026504277 561796279 /nfs/dbraw/zinc/79/62/79/561796279.db2.gz YJDLLJQHBXNMCO-UHFFFAOYSA-N 0 0 515.762 5.237 1 5 KKBFRN COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1OC ZINC000026576742 561800580 /nfs/dbraw/zinc/80/05/80/561800580.db2.gz VFVKUZVSXDUHAQ-XIFFEERXSA-N 0 0 613.715 6.235 1 5 KKBFRN CN(C[C@@H](CCN1CCC2(CS(=O)(=O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000026579495 561804884 /nfs/dbraw/zinc/80/48/84/561804884.db2.gz WJKSMIKOFOWSCB-JOCHJYFZSA-N 0 0 652.622 5.517 1 5 KKBFRN COC(=O)c1cc(C(=O)c2cc(C(=O)c3cc(NC(=O)CCn4c5ccccc5c5c6c(c7c8ccccc8[nH]c7c54)C(=O)NC6)cn3C)cn2C)cn1C ZINC000026717051 561814327 /nfs/dbraw/zinc/81/43/27/561814327.db2.gz RPLXVENRWORMRX-UHFFFAOYSA-N 0 0 733.785 5.965 1 5 KKBFRN CN(CCNC(=O)c1cc(Cl)c2c(c1)[nH]c1ccccc1c2=O)CCNC(=O)c1ccc(Cl)c2c(=O)c3ccccc3[nH]c12 ZINC000026831662 561823087 /nfs/dbraw/zinc/82/30/87/561823087.db2.gz ZAGAOLKOAMFCFM-UHFFFAOYSA-N 0 0 628.516 5.074 1 5 KKBFRN CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)[C@H]1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000026953796 561829070 /nfs/dbraw/zinc/82/90/70/561829070.db2.gz JTAYLPLPEXUFKU-FIRIVFDPSA-N 0 0 593.684 5.473 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)c2ccc(Cl)cc2)c(C(=O)c2ccccc2)c1 ZINC000027182275 561841946 /nfs/dbraw/zinc/84/19/46/561841946.db2.gz PPOJQMNFXYFAKB-KNTRCKAVSA-N 0 0 592.007 7.643 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)c(C(=O)c2ccccc2)c1 ZINC000027184897 561842441 /nfs/dbraw/zinc/84/24/41/561842441.db2.gz GURVVPCJZYKLSQ-DARPEHSRSA-N 0 0 647.687 8.586 1 5 KKBFRN C=C1N=C(c2ccccc2)C(C(=O)OCC)[C@H](/C=C/c2ccc([N+](=O)[O-])cc2)C1C(=O)OCc1ccccc1 ZINC000027524698 561865799 /nfs/dbraw/zinc/86/57/99/561865799.db2.gz UOMOHJAKYWEQPS-VHLSYNQFSA-N 0 0 524.573 6.660 1 5 KKBFRN CCc1c2cc3[nH]c(cc4[nH]c(cc5nc(cc(n2)c1CC)[C@]1(CC)C5=CCC(C(=O)OC)=C1C(=O)OC)c(CC)c4CC)c(CC)c3CC ZINC000028252986 561911161 /nfs/dbraw/zinc/91/11/61/561911161.db2.gz DOGLGLBLRZBUJE-WBCKFURZSA-N 0 0 674.886 8.745 1 5 KKBFRN CO[C@H](COCCCCCCCCCCCCCCCCc1ccccc1)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000028233523 561909332 /nfs/dbraw/zinc/90/93/32/561909332.db2.gz VMKWZGNEDPCNDQ-WJOKGBTCSA-O 0 0 572.788 7.562 1 5 KKBFRN O=C(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000028464078 561925948 /nfs/dbraw/zinc/92/59/48/561925948.db2.gz YBGOZUJDVQRSAZ-KYJUHHDHSA-N 0 0 721.554 5.622 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CCC(=O)CC2)c(C(=O)c2ccccc2)c1 ZINC000028638180 561942095 /nfs/dbraw/zinc/94/20/95/561942095.db2.gz ISNAJZFXTFWYTO-UZIBYKPGSA-N 0 0 668.706 7.082 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCC(=O)CC2)c(C(=O)c2ccccc2)c1 ZINC000028638176 561942131 /nfs/dbraw/zinc/94/21/31/561942131.db2.gz ISNAJZFXTFWYTO-FXMCHTCYSA-N 0 0 668.706 7.082 1 5 KKBFRN CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1ccccc1O[C@@]2(OCC)c1ccc(Cl)cc1 ZINC000028654202 561946266 /nfs/dbraw/zinc/94/62/66/561946266.db2.gz ZPMOAAXFBGMSIP-LOSJGSFVSA-N 0 0 546.432 6.789 1 5 KKBFRN CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@@]2(OCC)c1ccc(Cl)cc1 ZINC000028654283 561946272 /nfs/dbraw/zinc/94/62/72/561946272.db2.gz ODRIMDQFQNHJQO-IZZNHLLZSA-N 0 0 560.459 7.097 1 5 KKBFRN CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@]2(OCC)c1cc(OC)c(OC)cc1Cl ZINC000028654314 561946319 /nfs/dbraw/zinc/94/63/19/561946319.db2.gz BGHJDQDOCFQTIP-VSGBNLITSA-N 0 0 620.511 7.114 1 5 KKBFRN O=[N+]([O-])c1ccc2[nH]c(-c3ccc(OCCCCCOc4ccc(-c5nc6cc([N+](=O)[O-])ccc6[nH]5)cc4)cc3)nc2c1 ZINC000029044399 561992316 /nfs/dbraw/zinc/99/23/16/561992316.db2.gz WHTZQCRKQTWJEZ-UHFFFAOYSA-N 0 0 578.585 7.218 1 5 KKBFRN Cn1c2ccccc2c2c1n1nnc(-c3ccccc3)c1n(CCCC(=O)NCC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1)c2=O ZINC000029052440 561994596 /nfs/dbraw/zinc/99/45/96/561994596.db2.gz NBBQZQSCXCLMPL-UHFFFAOYSA-N 0 0 664.811 5.303 1 5 KKBFRN CCc1c(C)c2cc3nc(cc4[nH]c(c(C)c5nc(cc1[nH]2)c(C)c5C(=O)OC)c(CCC(=O)OC)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC ZINC000029130702 562002748 /nfs/dbraw/zinc/00/27/48/562002748.db2.gz AZJPKOKMYDZMHV-PFZMGBJZSA-N 0 0 720.823 6.524 1 5 KKBFRN CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCCc2c(N)[nH]c(N)nc2=O)c2cc(F)cc(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029239361 562009996 /nfs/dbraw/zinc/00/99/96/562009996.db2.gz OKBOSVKRKIHTKC-XMMPIXPASA-N 0 0 687.745 5.004 1 5 KKBFRN CCCCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCCCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O ZINC000029306651 562011678 /nfs/dbraw/zinc/01/16/78/562011678.db2.gz CMAAJKFJPMUHEN-ZTALTGERSA-N 0 0 671.885 7.722 1 5 KKBFRN CC[C@@H](c1ccc(O)cc1)[C@@H](CSCCCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029393956 562018175 /nfs/dbraw/zinc/01/81/75/562018175.db2.gz FGQOCEAKCJKFRT-GOTSBHOMSA-N 0 0 522.627 6.445 1 5 KKBFRN CC[C@H](c1ccc(O)cc1)[C@@H](CSCCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029395867 562018525 /nfs/dbraw/zinc/01/85/25/562018525.db2.gz JPEQSZXTYMBFBV-YADHBBJMSA-N 0 0 508.600 6.055 1 5 KKBFRN CC(/C=C/C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C ZINC000095913372 560056824 /nfs/dbraw/zinc/05/68/24/560056824.db2.gz DYUUPIKEWLHQGQ-QQYNCUOCSA-N 0 0 584.885 9.615 1 5 biogenic,in-vitro KKBFRN COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O)c3c(cc(OC)c4c(=O)c5cc6ccccc6cc5n(C)c43)OC2(C)C)cc1OC ZINC000044305210 562653398 /nfs/dbraw/zinc/65/33/98/562653398.db2.gz UAOQTRSACPXSON-PIEYYRFKSA-N 0 0 595.648 5.700 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(C)(C)O2 ZINC000044351947 562654952 /nfs/dbraw/zinc/65/49/52/562654952.db2.gz CNIXOBXBXVGLHK-LOCOZNLXSA-N 0 0 580.593 5.591 1 5 KKBFRN Cc1cc(C)cc(OC[C@H](O)CN(Cc2cc(Cl)cc(Cl)c2)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000045195914 562658930 /nfs/dbraw/zinc/65/89/30/562658930.db2.gz JSMTUUPYPRYJMQ-HSZRJFAPSA-N 0 0 518.397 5.992 1 5 KKBFRN O=c1c2cc(Br)ccc2nc2c3c(-c4ccccc4)cc(-c4ccc(Cl)cc4)nc3ncn12 ZINC000045352812 562661757 /nfs/dbraw/zinc/66/17/57/562661757.db2.gz BQRSDPJTAZKGDL-UHFFFAOYSA-N 0 0 513.782 6.541 1 5 KKBFRN CC1=C(C(=O)OCc2ccccc2)C(c2ccc([N+](=O)[O-])s2)C(C(=O)OCc2ccccc2)=C(C)N1 ZINC000045385352 562662353 /nfs/dbraw/zinc/66/23/53/562662353.db2.gz IXWZKSIVLFEQNZ-UHFFFAOYSA-N 0 0 504.564 5.378 1 5 KKBFRN COc1ccc(-c2cc(-c3cccc([N+](=O)[O-])c3)c3c(ncn4c(=O)c5cc(Br)ccc5nc34)n2)cc1 ZINC000049756543 562675138 /nfs/dbraw/zinc/67/51/38/562675138.db2.gz CCTRDBGJTUZFOT-UHFFFAOYSA-N 0 0 554.360 5.804 1 5 KKBFRN CCCCCCN(C(=O)c1cccc([N+](=O)[O-])c1)[C@@H](CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC ZINC000049762625 562676588 /nfs/dbraw/zinc/67/65/88/562676588.db2.gz MMCRCJDEHFMFFT-SANMLTNESA-N 0 0 542.636 6.476 1 5 KKBFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2c(Cl)cc(Cl)cc2Cl)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000049793420 562684787 /nfs/dbraw/zinc/68/47/87/562684787.db2.gz KZTUCFYJHTUTCB-OAQYLSRUSA-N 0 0 525.772 5.706 1 5 KKBFRN CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](OC(=O)c5ccc([N+](=O)[O-])cc5[N+](=O)[O-])C(C)(C)[C@@H]4CC[C@@]32C)C(=O)O1 ZINC000049803236 562686058 /nfs/dbraw/zinc/68/60/58/562686058.db2.gz QKVWXWPYTMMBFK-XJODXOFVSA-N 0 0 652.785 7.336 1 5 KKBFRN COc1cc2c(cc1OCCCCCOc1ccc(-c3cc4ccccc4c4ccccc43)cc1)N=C[C@@H]1CCCN1C2=O ZINC000049807798 562686474 /nfs/dbraw/zinc/68/64/74/562686474.db2.gz VQCLAKXGGUCYSQ-NDEPHWFRSA-N 0 0 584.716 8.617 1 5 KKBFRN Cc1nc2ccccc2c2ccc(C[C@H]([NH3+])C(=O)N[C@@H](Cc3ccc4c5ccccc5nc(C)c4c3)C(=O)[O-])cc12 ZINC000049853554 562688975 /nfs/dbraw/zinc/68/89/75/562688975.db2.gz AAKYISGKUZXXHQ-NYDCQLBNSA-N 0 0 542.639 5.388 1 5 KKBFRN CCC(=O)N1CCN(c2ccc(-n3c(=O)cc(C)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 ZINC000064549531 562708070 /nfs/dbraw/zinc/70/80/70/562708070.db2.gz FGGSYTLTZADPIB-UHFFFAOYSA-N 0 0 621.663 7.140 1 5 KKBFRN O=C1Nc2ccc([N+](=O)[O-])cc2[C@]12N1CSC[C@H]1[C@H](c1cccc(Cl)c1Cl)[C@]21Cc2ccccc2C1=O ZINC000064550092 562708208 /nfs/dbraw/zinc/70/82/08/562708208.db2.gz ZCXUSGBUVLCCDU-XQVMISGQSA-N 0 0 552.439 5.647 1 5 KKBFRN O=C1c2ccccc2[C@](OC[C@@H]2CCCC[C@@H]2CO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000066111918 562711922 /nfs/dbraw/zinc/71/19/22/562711922.db2.gz APLYKYGEQQYCBX-UETOGOEVSA-N 0 0 521.013 5.921 1 5 KKBFRN COC(=O)C1=C(c2ccc(OCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000066167104 562714223 /nfs/dbraw/zinc/71/42/23/562714223.db2.gz LELCEKCEDNLCNV-RPLLCQBOSA-N 0 0 527.577 5.247 3 5 KKBFRN O=c1oc2c(Br)cccc2cc1-c1nc2ccccc2c2nc3c4nsnc4ccc3n21 ZINC000066252396 562714762 /nfs/dbraw/zinc/71/47/62/562714762.db2.gz IPHKZWCVXQGHJD-UHFFFAOYSA-N 0 0 500.337 5.576 1 5 KKBFRN O=[N+]([O-])c1ccc(-c2c[nH]c(-c3ccc4nc(-c5c[nH]c6ccc(Br)cc65)c(Nc5ccc(F)cc5)n4c3)n2)cc1 ZINC000071296616 562717609 /nfs/dbraw/zinc/71/76/09/562717609.db2.gz HJJLROJKRFTYHI-UHFFFAOYSA-N 0 0 608.431 8.093 1 5 KKBFRN Nc1ccc(C(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)cc1 ZINC000072119850 562723883 /nfs/dbraw/zinc/72/38/83/562723883.db2.gz JJBJZFCUKCRTPL-UHFFFAOYSA-N 0 0 591.637 7.409 1 5 KKBFRN CC(=O)c1cc(C(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)ccc1Cl ZINC000072120157 562724028 /nfs/dbraw/zinc/72/40/28/562724028.db2.gz WGQXXQZQIZXNMC-UHFFFAOYSA-N 0 0 653.104 8.683 1 5 KKBFRN Cc1c(C(=O)N2C[C@@]3(CC(c4cccc(NC(=O)CC(c5ccccc5)c5ccccc5)c4)=NO3)C[C@@H]2C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000072150264 562730092 /nfs/dbraw/zinc/73/00/92/562730092.db2.gz CXJSWAJWSJFGBK-BNHMMOKISA-N 0 0 676.686 5.235 3 5 KKBFRN COc1ccc2cc(CCC(=O)C[C@H](Nc3ccc(S(N)(=O)=O)cc3)c3ccc([N+](=O)[O-])cc3)ccc2c1 ZINC000073310544 562737822 /nfs/dbraw/zinc/73/78/22/562737822.db2.gz LCXIDTWJFVSWNI-NDEPHWFRSA-N 0 0 533.606 5.149 1 5 KKBFRN CCOc1cc([C@@H]2CC(c3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)ccc1O ZINC000082175078 562741580 /nfs/dbraw/zinc/74/15/80/562741580.db2.gz ONSAOTSFIQXERJ-MHZLTWQESA-N 0 0 695.732 5.565 1 5 KKBFRN COc1cc2c(c3oc4ccc(F)cc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 ZINC000084618644 562745120 /nfs/dbraw/zinc/74/51/20/562745120.db2.gz WXXGXGKLPUOTGJ-BNAGAOJLSA-N 0 0 720.743 6.005 1 5 KKBFRN CCCCCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCCCCCC ZINC000095537945 562754458 /nfs/dbraw/zinc/75/44/58/562754458.db2.gz JUGNWHXPPPKKAL-WDYNHAJCSA-N 0 0 775.878 5.518 1 5 KKBFRN CC(C)C[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)CC(C)C ZINC000095542084 562756526 /nfs/dbraw/zinc/75/65/26/562756526.db2.gz LMBKWJKGISNKRQ-NSIYGSDQSA-N 0 0 775.878 5.227 1 5 KKBFRN COc1c(Br)c2c(c3oc4ccccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 ZINC000095550439 562760172 /nfs/dbraw/zinc/76/01/72/562760172.db2.gz WALNPAGQFYQNNU-BNAGAOJLSA-N 0 0 781.649 6.628 1 5 KKBFRN Cc1ccc(Nc2nn(-c3ccc([N+](=O)[O-])cc3)c3nc(Nc4ccccc4)n(-c4ccccc4)c(=O)c23)cc1 ZINC000095577888 562771096 /nfs/dbraw/zinc/77/10/96/562771096.db2.gz ZWCHGKUKARVQOK-UHFFFAOYSA-N 0 0 529.560 6.275 1 5 KKBFRN CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)c1cn(C(=S)Nc2ccc([N+](=O)[O-])cc2)nc14 ZINC000095586266 562773895 /nfs/dbraw/zinc/77/38/95/562773895.db2.gz NODLMDILADAZFV-AWXAYHHUSA-N 0 0 550.725 6.515 1 5 KKBFRN COc1ccc(-c2cc(Cn3c4ccc(OC)cc4nc3Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])on2)cc1 ZINC000095589006 562774762 /nfs/dbraw/zinc/77/47/62/562774762.db2.gz KBBPVIUJTRHTQE-UHFFFAOYSA-N 0 0 533.522 5.724 1 5 KKBFRN O=[N+]([O-])c1ccc(Cl)c(-c2nccc3c4ccccc4n(CCCCCCn4c5ccccc5c5ccnc(-c6cc([N+](=O)[O-])ccc6Cl)c54)c32)c1 ZINC000095595504 562776764 /nfs/dbraw/zinc/77/67/64/562776764.db2.gz JSAASUCSZGWLGS-UHFFFAOYSA-N 0 0 729.624 11.410 1 5 KKBFRN CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc([N+](=O)[O-])cc43)cc2)n(-c2cccc([N+](=O)[O-])c2)n1 ZINC000096273051 562794385 /nfs/dbraw/zinc/79/43/85/562794385.db2.gz KGKKAPCPGKWGNH-UHFFFAOYSA-N 0 0 567.566 6.317 1 5 KKBFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(c(C)c(C)c2O1)OCN(Cc1cccc([N+](=O)[O-])c1)C3 ZINC000096906233 562798713 /nfs/dbraw/zinc/79/87/13/562798713.db2.gz DOQXFRFDOVOVRI-SEHITZSRSA-N 0 0 586.817 9.847 1 5 KKBFRN COc1cc2c(cc1C)c(OC)cc1c(C)c3c(cc12)O[C@@H]1c2c4cc(OC)c(C)cc4c(O)cc2C(C)(C)C(=O)[C@@]1(OC)O3 ZINC000096914489 562800752 /nfs/dbraw/zinc/80/07/52/562800752.db2.gz BTWUONYKONENGB-BLPFIKBVSA-N 0 0 608.687 7.518 1 5 KKBFRN CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2nc3ccccc3s2)=C(C)N1 ZINC000096940468 562804994 /nfs/dbraw/zinc/80/49/94/562804994.db2.gz FYQONVRAWGQRCD-UHFFFAOYSA-N 0 0 582.667 6.326 1 5 KKBFRN CCOC(=O)C1=C(COCCc2cccnc2)NC(COCCc2cccnc2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1 ZINC000100050582 562806399 /nfs/dbraw/zinc/80/63/99/562806399.db2.gz FYEASYPEMSRMKD-CSDVYFTRSA-N 0 0 616.671 5.065 1 5 KKBFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)N=C(SCc2cccc(Cl)c2)N1 ZINC000102265415 562813073 /nfs/dbraw/zinc/81/30/73/562813073.db2.gz AOOZBGNPORINSS-QHCPKHFHSA-N 0 0 510.978 6.234 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(Br)cc2)N=C(SCc2cccc(Cl)c2)N1 ZINC000102274007 562813099 /nfs/dbraw/zinc/81/30/99/562813099.db2.gz ARFLEDWBWIQVIH-HSZRJFAPSA-N 0 0 571.884 6.857 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2cccc([N+](=O)[O-])c2)N=C(SCc2ccccc2Cl)N1 ZINC000102267851 562813113 /nfs/dbraw/zinc/81/31/13/562813113.db2.gz QPFAZMPXADRDSG-HSZRJFAPSA-N 0 0 537.985 6.003 1 5 KKBFRN O=C(/C=C/c1ccc(Cl)cc1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1cc2ccccc2nc1Cl ZINC000103173781 562814972 /nfs/dbraw/zinc/81/49/72/562814972.db2.gz OGAPBCFKWDBKEY-FESLSTPNSA-N 0 0 519.344 6.382 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(-c4ccc(F)c(Cl)c4)o3)C2)cc1OC ZINC000103179630 562815224 /nfs/dbraw/zinc/81/52/24/562815224.db2.gz OEUBFAOUJWRYHM-VWLOTQADSA-N 0 0 605.047 8.144 1 5 KKBFRN Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)CS[C@@H]5c5ccc([N+](=O)[O-])cc5)cc4)nc(N(C)C)n3)ccc12 ZINC000103211631 562816724 /nfs/dbraw/zinc/81/67/24/562816724.db2.gz LZUFTPPXLNVEKX-HHHXNRCGSA-N 0 0 611.640 5.575 1 5 KKBFRN CCN(CC)C(=O)[C@H]1CCCN1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103216627 562817138 /nfs/dbraw/zinc/81/71/38/562817138.db2.gz FZYXWDUTZSIIRC-JOCHJYFZSA-N 0 0 559.501 5.623 1 5 KKBFRN O=C(/C=C/c1cccc(O)c1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1cc2ccccc2nc1Cl ZINC000103219759 562817403 /nfs/dbraw/zinc/81/74/03/562817403.db2.gz BZWJDYDDVOLPJH-FQKQOIFNSA-N 0 0 500.898 5.435 1 5 KKBFRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1 ZINC000103244259 562819728 /nfs/dbraw/zinc/81/97/28/562819728.db2.gz HFFAWJMROYAOML-XCVCLJGOSA-N 0 0 525.392 5.516 1 5 KKBFRN COc1ccc(-c2coc3cc(Oc4c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c4[N+](=O)[O-])ccc3c2=O)cc1 ZINC000103291545 562824227 /nfs/dbraw/zinc/82/42/27/562824227.db2.gz FISKBLKCPAECEK-UHFFFAOYSA-N 0 0 536.802 6.750 1 5 KKBFRN COc1ccc(-c2coc3cc(Oc4c([N+](=O)[O-])cc(C(F)(F)F)cc4[N+](=O)[O-])ccc3c2=O)cc1 ZINC000103291542 562824228 /nfs/dbraw/zinc/82/42/28/562824228.db2.gz GTGNTKGJBWVPCE-UHFFFAOYSA-N 0 0 502.357 6.096 1 5 KKBFRN COc1ccc([C@@H]2c3cc(OC)c(OC)cc3[C@H](Cc3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000105488089 562825304 /nfs/dbraw/zinc/82/53/04/562825304.db2.gz JTHMNHQWYMUBOV-JYJPFYCCSA-N 0 0 570.598 6.793 1 5 KKBFRN CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000116616103 562829428 /nfs/dbraw/zinc/82/94/28/562829428.db2.gz JJPMMOQSPNZDRD-LJAQVGFWSA-N 0 0 603.594 6.251 1 5 KKBFRN O=C1c2ccccc2[C@@](OCC2(CO)CC2)(c2ccc(Br)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000142559100 562834193 /nfs/dbraw/zinc/83/41/93/562834193.db2.gz KSZOHBQHYUKXSF-SANMLTNESA-N 0 0 523.383 5.004 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)C2)cc1OC ZINC000150571918 562845139 /nfs/dbraw/zinc/84/51/39/562845139.db2.gz XIIWMUVNEJCNLY-RUZDIDTESA-N 0 0 632.054 7.913 1 5 KKBFRN COc1cc([C@H]2CC(c3ccc(OCc4cn(Cc5ccc([N+](=O)[O-])cc5)nn4)cc3)=NN2C(C)=O)ccc1Oc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 ZINC000150580257 562845451 /nfs/dbraw/zinc/84/54/51/562845451.db2.gz PHTNJCXQBYHDDW-UUWRZZSWSA-N 0 0 744.725 5.860 1 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@H](OCc3ccccc3OS(=O)(=O)c3cccc([N+](=O)[O-])c3)[C@H]3COC(=O)[C@@]32Cl)OCO4)cc(OC)c1OC ZINC000150589278 562846082 /nfs/dbraw/zinc/84/60/82/562846082.db2.gz LAHDPBKEYHNBOC-JZVMGXJFSA-N 0 0 740.139 5.671 1 5 KKBFRN COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3cc4cc(-c5c[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)n5)ccc4cc3c2)c[nH]1)C(C)C ZINC000163829124 562849458 /nfs/dbraw/zinc/84/94/58/562849458.db2.gz JPKWCAFEDISLAU-ZYADHFCISA-N 0 0 762.912 6.861 1 5 KKBFRN COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3oc4cc(-c5c[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)n5)c(F)cc4c(=O)c3c2)c[nH]1)C(C)C ZINC000164927928 562849813 /nfs/dbraw/zinc/84/98/13/562849813.db2.gz LEXFYYAVIFERDK-ANFUHZJESA-N 0 0 798.873 5.954 1 5 KKBFRN COCCNc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cccc3c2CC(=O)N3)cc1[N+](=O)[O-] ZINC000165340727 562850124 /nfs/dbraw/zinc/85/01/24/562850124.db2.gz PJOKOHCOMHEROG-UHFFFAOYSA-N 0 0 843.403 7.498 1 5 KKBFRN CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O ZINC000169307957 562853966 /nfs/dbraw/zinc/85/39/66/562853966.db2.gz OWNHRKKARAGOCY-UHFFFAOYSA-N 0 0 565.551 6.921 1 5 KKBFRN Cc1cccc(NC(=O)c2nn(-c3cccc([N+](=O)[O-])c3)c(-c3ccccc3)c2C(=O)Nc2cccc(C)c2)c1 ZINC000169312902 562855491 /nfs/dbraw/zinc/85/54/91/562855491.db2.gz KELBZCDROOEJLS-UHFFFAOYSA-N 0 0 531.572 6.569 1 5 KKBFRN O=C(Nc1ccccc1F)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1ccccc1F ZINC000169312898 562855512 /nfs/dbraw/zinc/85/55/12/562855512.db2.gz PQTGKOYJAOIZET-UHFFFAOYSA-N 0 0 539.498 6.230 1 5 KKBFRN Cc1ccc(NC(=O)c2nn(-c3cccc([N+](=O)[O-])c3)c(-c3ccccc3)c2C(=O)Nc2ccc(C)cc2)cc1 ZINC000169312904 562855514 /nfs/dbraw/zinc/85/55/14/562855514.db2.gz WWEFLLWEDWVRNY-UHFFFAOYSA-N 0 0 531.572 6.569 1 5 KKBFRN CCCC[NH+](CCCC)C[C@@H](O)c1cc2cc(Br)ccc2c2cc(S(C)(=O)=O)ccc21 ZINC000169339561 562860417 /nfs/dbraw/zinc/86/04/17/562860417.db2.gz XOBZFVSAYFAUOM-RUZDIDTESA-N 0 0 506.506 6.095 1 5 KKBFRN O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4ccc([N+](=O)[O-])cc4)n3)c(F)c2)CC1 ZINC000169350846 562862933 /nfs/dbraw/zinc/86/29/33/562862933.db2.gz ZVYIFPVLPCVLBF-UHFFFAOYSA-N 0 0 546.490 5.556 1 5 KKBFRN COc1cc(OC)c([C@@H](c2ccccc2)c2c(O)c(OC)c3oc4c(OC)c(OC)c(OC)c(O)c4c(=O)c3c2O)cc1OC ZINC000169352641 562863159 /nfs/dbraw/zinc/86/31/59/562863159.db2.gz XFZUZWNMESADIU-HXUWFJFHSA-N 0 0 620.607 5.303 1 5 KKBFRN COc1cc(OC)c([C@@H](c2ccccc2)c2c(O)c(OC)c3oc4c(OC)c5c(c(OC)c4c(=O)c3c2O)OCO5)cc1OC ZINC000169352648 562863163 /nfs/dbraw/zinc/86/31/63/562863163.db2.gz XBEXTEAEAPQHDV-HXUWFJFHSA-N 0 0 618.591 5.318 1 5 KKBFRN CC(C)C[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)CC(C)C)NC(=O)OCc1ccccc1 ZINC000196001132 562872460 /nfs/dbraw/zinc/87/24/60/562872460.db2.gz LMBKWJKGISNKRQ-BXCBQBLLSA-N 0 0 775.878 5.227 1 5 KKBFRN COc1nn2cc(-c3cc4c(cc(OC)cc4OCc4cccc(-c5ccc([N+](=O)[O-])nc5)c4)o3)nc2s1 ZINC000205762820 562875925 /nfs/dbraw/zinc/87/59/25/562875925.db2.gz VNOAMEZLBNKPPP-UHFFFAOYSA-N 0 0 529.534 5.770 1 5 KKBFRN COc1c(OCCCCn2ccnc2)cc2oc3cc(OCCCCn4ccnc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C ZINC000206896723 562876598 /nfs/dbraw/zinc/87/65/98/562876598.db2.gz KTZHMNQHTUWXQW-UHFFFAOYSA-N 0 0 654.808 7.789 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4nc1n3C)[C@@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)[C@@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(C)(C)O2 ZINC000299830261 562885174 /nfs/dbraw/zinc/88/51/74/562885174.db2.gz XWGSTEKJORSHNJ-AUCMPJGBSA-N 0 0 802.724 9.380 1 5 KKBFRN COc1cc2c(cc1OCCCN1CCOCC1)nccc2Oc1ccc(NC(=O)c2nn(-c3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc32)cc1F ZINC000299835416 562886852 /nfs/dbraw/zinc/88/68/52/562886852.db2.gz DXJDUCFAXKOKMD-UHFFFAOYSA-N 0 0 720.714 6.136 1 5 KKBFRN O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)C[C@H]3c3ccccc3[N+](=O)[O-])nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 ZINC000299837156 562887385 /nfs/dbraw/zinc/88/73/85/562887385.db2.gz JIOYYIFOLCPVHU-MHZLTWQESA-N 0 0 677.663 6.632 1 5 KKBFRN CO[C@@H]1/C=C\C=C(/C)C(=O)Nc2cc3nc4ccc(Br)cc4oc-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 ZINC000299844168 562889177 /nfs/dbraw/zinc/88/91/77/562889177.db2.gz GRRRVBFXHGBGOJ-DJHAEAORSA-N 0 0 698.611 5.516 1 5 KKBFRN O=C(c1ccc(OCCN2CCOCC2)cc1)[C@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000299857857 562892332 /nfs/dbraw/zinc/89/23/32/562892332.db2.gz DEJONHSBCOJCNX-LABVJWKOSA-N 0 0 618.690 5.081 1 5 KKBFRN O=[N+]([O-])c1ccc(SC(=S)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c([N+](=O)[O-])c1 ZINC000299861001 562893114 /nfs/dbraw/zinc/89/31/14/562893114.db2.gz HJWKLTZFKVHMFC-UHFFFAOYSA-N 0 0 553.065 6.625 1 5 KKBFRN C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)c(C)c5c(=O)n(Cc1ccncc1)c4=O)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000299863671 562893888 /nfs/dbraw/zinc/89/38/88/562893888.db2.gz LJAUJTXUOBYTNO-CUNXSJBXSA-N 0 0 668.798 7.120 1 5 KKBFRN O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3cc4c(cc3Br)OCO4)n2)cc1 ZINC000473089770 562897427 /nfs/dbraw/zinc/89/74/27/562897427.db2.gz LVSOEFZXQRFMPI-IBGZPJMESA-N 0 0 555.435 6.627 1 5 KKBFRN O=S(=O)([N-]C(=S)NCc1ccccc1)c1ccc(N2N=C(c3ccco3)C[C@H]2c2c3ccccc3cc3ccccc32)cc1 ZINC000473123279 562899550 /nfs/dbraw/zinc/89/95/50/562899550.db2.gz VARYYKGYXQLULK-YTTGMZPUSA-N 0 0 616.768 7.295 1 5 KKBFRN C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)NCCN1C(=O)C=CC1=O)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000473134053 562900483 /nfs/dbraw/zinc/90/04/83/562900483.db2.gz BKFBIBHHVYFSQY-HOFKKMOUSA-N 0 0 746.865 5.934 1 5 KKBFRN COc1c(OC(=O)N2CCOCC2)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C ZINC000473146677 562901360 /nfs/dbraw/zinc/90/13/60/562901360.db2.gz CTTUUILPMZRIKQ-UHFFFAOYSA-N 0 0 523.582 5.214 1 5 KKBFRN CC1(C)CC[C@]2(C(=O)NCc3cn(Cc4ccccc4[N+](=O)[O-])nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000653740607 562910131 /nfs/dbraw/zinc/91/01/31/562910131.db2.gz AWVWWAUDWFDDAK-SEEPIBIVSA-N 0 0 687.926 6.986 1 5 KKBFRN O=c1cc(Cn2cc(COc3ccc(OCc4cn(Cc5cc(=O)oc6c7ccccc7ccc56)nn4)cc3)nn2)c2ccc3ccccc3c2o1 ZINC000653773251 562911902 /nfs/dbraw/zinc/91/19/02/562911902.db2.gz MWYBZFCFCBVZIA-UHFFFAOYSA-N 0 0 688.700 6.643 1 5 KKBFRN Cc1c(OCC(=O)N2C[C@H](C)C[C@@H](C)C2)ccc2c(=O)c3ccc(OCC(=O)N4C[C@H](C)C[C@H](C)C4)cc3oc12 ZINC000653813330 562913958 /nfs/dbraw/zinc/91/39/58/562913958.db2.gz RGSANPLVJWQEBP-CIAFKFPVSA-N 0 0 548.680 5.021 1 5 KKBFRN COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)cc2ccc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)cc2c3C)c[nH]1)C(C)C ZINC000653819710 562914084 /nfs/dbraw/zinc/91/40/84/562914084.db2.gz YNRBVFNVUAUCNG-BQYLNSIHSA-N 0 0 776.939 7.170 1 5 KKBFRN O=C1c2cc(I)ccc2Oc2cc([N+](=O)[O-])ccc2N1c1ccc(Cl)cc1F ZINC000653836204 562914700 /nfs/dbraw/zinc/91/47/00/562914700.db2.gz DCCFMXGLJBINDW-UHFFFAOYSA-N 0 0 510.646 6.076 1 5 KKBFRN CC(/C=C/C=C(\C)CCC1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)CCC1=C(C)C[C@@H](O)CC1(C)C ZINC000059745697 571770878 /nfs/dbraw/zinc/77/08/78/571770878.db2.gz DCNLLBVWQNTIMR-DDEWRDOISA-N 0 0 572.918 10.995 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)CCC1=C(C)C[C@@H](O)CC1(C)C ZINC000086007175 571793350 /nfs/dbraw/zinc/79/33/50/571793350.db2.gz ZAYHYNGKERKFHJ-PDVQUXBDSA-N 0 0 570.902 10.771 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/[C@@H]1C(C)=C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000040164369 574410945 /nfs/dbraw/zinc/41/09/45/574410945.db2.gz KBPHJBAIARWVSC-OMUOOEEESA-N 0 0 568.886 10.403 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC[C@@H](O)[C@@](C)(O)CCC=C(C)C ZINC000040164417 574411011 /nfs/dbraw/zinc/41/10/11/574411011.db2.gz SAQBOLDBFLXXPW-QPJPZJRMSA-N 0 0 572.918 11.328 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000085727067 574411265 /nfs/dbraw/zinc/41/12/65/574411265.db2.gz OFNSUWBAQRCHAV-YXGPDZCRSA-N 0 0 584.885 9.759 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)\C=C\[C@@H]1C(C)=CCCC1(C)C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C=C(/C)CC[C@@H]1OC1(C)C ZINC000085882570 574411488 /nfs/dbraw/zinc/41/14/88/574411488.db2.gz CGHSLDCVYVQRJG-CQPKXNDHSA-N 0 0 552.887 11.839 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C\C1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1 ZINC000086038440 574411660 /nfs/dbraw/zinc/41/16/60/574411660.db2.gz IFYMEZNJCAQUME-ZVWPMUIKSA-N 0 0 584.885 9.759 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)[C@H](O)CCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)[C@@H](O)CCC1(C)C ZINC000095619567 574411761 /nfs/dbraw/zinc/41/17/61/574411761.db2.gz GYZWNQLEQAGWGD-DXDMHNJWSA-N 0 0 568.886 10.547 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2[C@@](C)(CCCC2(C)C)O1 ZINC000255275201 574412895 /nfs/dbraw/zinc/41/28/95/574412895.db2.gz WEJIOGMJJWSQFC-IETHEUNISA-N 0 0 568.886 10.788 1 5 endogenous,in-man KKBFRN CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000033822416 717122203 /nfs/dbraw/zinc/12/22/03/717122203.db2.gz WAONNIUKGSJGOR-GKRNIWGMSA-O 0 0 516.636 5.096 1 5 KKBFRN COc1cc2c3c4c1Oc1cc5c(cc1O4)[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)[N+](C)([O-])CC5 ZINC000238763646 717163122 /nfs/dbraw/zinc/16/31/22/717163122.db2.gz ZCQNVVLEUWQPJJ-JWVBLVJJSA-N 0 0 578.665 6.961 1 5 KKBFRN CC(=C\C=C\C=C(C)\C=C/C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C\C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C ZINC000085541654 291900181 /nfs/dbraw/zinc/90/01/81/291900181.db2.gz SZCBXWMUOPQSOX-RTDXCZBHSA-N 0 0 600.884 8.970 1 5 biogenic,in-vitro KKBFRN CC(=C\C=C\C=C(C)\C=C/C=C(C)\C=C/C1=C(C)C[C@@H](O)CC1(C)C)/C=C\C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C ZINC000085487593 291916294 /nfs/dbraw/zinc/91/62/94/291916294.db2.gz OFNSUWBAQRCHAV-FBFXJSNGSA-N 0 0 584.885 9.759 1 5 biogenic,in-vitro KKBFRN O=c1c2cc(I)ccc2nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1Cc1ccccc1 ZINC000001660355 561679106 /nfs/dbraw/zinc/67/91/06/561679106.db2.gz QYDRGKDTLPBIOI-UHFFFAOYSA-N 0 0 560.329 5.017 1 5 KKBFRN COC(=O)c1c2c(ccc1OC(C)=O)n(Cc1cc(OC)cc(OC)c1)c1c2c(OC(C)=O)c2ccccc2c1OC(C)=O ZINC000001663207 561679341 /nfs/dbraw/zinc/67/93/41/561679341.db2.gz YENBKIUGSOWGON-UHFFFAOYSA-N 0 0 599.592 5.576 1 5 KKBFRN Oc1cc(O)cc(-c2c3ccc(cc4nc(c(-c5cc(O)cc(O)c5)c5ccc(cc6ccc2[nH]6)[nH]5)CC4)n3)c1 ZINC000003991133 561693468 /nfs/dbraw/zinc/69/34/68/561693468.db2.gz WXEOZKVCUODXOG-UHFFFAOYSA-N 0 0 528.568 6.534 1 5 KKBFRN O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCc2c3ccccc3[nH]c2[C@@H]1c1ccc2c(c1)OCO2 ZINC000004199941 561694153 /nfs/dbraw/zinc/69/41/53/561694153.db2.gz QCOMDRLLHOXCTP-NDEPHWFRSA-N 0 0 507.502 5.853 1 5 KKBFRN O=C1CS[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(-n2c(=O)c3ccccc3nc2-c2ccccc2)cc1 ZINC000006006391 561701523 /nfs/dbraw/zinc/70/15/23/561701523.db2.gz SYIDGJRWYFUFAK-LJAQVGFWSA-N 0 0 520.570 5.740 1 5 KKBFRN C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@@H](OC(=O)c5cccc6c(=O)c7ccccc7[nH]c56)[C@@]4(C)CC[C@@H]3[C@@]12C ZINC000005543120 561696445 /nfs/dbraw/zinc/69/64/45/561696445.db2.gz OVYKLSABRZTPLV-MCDAAANVSA-N 0 0 525.689 7.065 1 5 KKBFRN CC1(C)CC23CC(C)(C)c4cccc(c42)OCc2ccc4ccc5ccc(nc5c4n2)COc2cccc1c23 ZINC000005582167 561697177 /nfs/dbraw/zinc/69/71/77/561697177.db2.gz YHKRKSBKIASCIZ-UHFFFAOYSA-N 0 0 512.653 7.903 1 5 KKBFRN Cc1c2ccccc2c([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@H]3ON2Cc2ccc(CC(N)=O)cc2)c2ccccc12 ZINC000006041072 561702223 /nfs/dbraw/zinc/70/22/23/561702223.db2.gz MSCQURKGRFNAES-RQOYOAKWSA-N 0 0 605.694 6.529 1 5 KKBFRN CCSc1ccnc(C[S@@](=O)c2nc3ccccc3n2C(=O)OCc2ccc([N+](=O)[O-])cc2)c1C ZINC000013820790 561732598 /nfs/dbraw/zinc/73/25/98/561732598.db2.gz XHVRBDKLEAIHJP-DHUJRADRSA-N 0 0 510.597 5.253 1 5 KKBFRN CCCCCC[C@@H]1C[C@H]1CCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000015261742 561752952 /nfs/dbraw/zinc/75/29/52/561752952.db2.gz JMNXFZCXVGEDAC-TWJOJJKGSA-O 0 0 536.711 5.848 1 5 KKBFRN CCCn1c(CCNc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2cc(Cl)c(Cl)cc21 ZINC000015937199 561753383 /nfs/dbraw/zinc/75/33/83/561753383.db2.gz GWPLJXRAKALFKS-UHFFFAOYSA-N 0 0 510.834 7.093 3 5 KKBFRN CCC(=O)O[C@@H]1c2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c32)OC(C)(C)[C@@H]1OC(=O)CC ZINC000026472983 561790786 /nfs/dbraw/zinc/79/07/86/561790786.db2.gz QDZGETCTSSADPR-FQLXRVMXSA-N 0 0 517.578 5.341 1 5 KKBFRN [NH3+][C@H](Cc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4cc([N+](=O)[O-])ccc43)cc2)cc1)C(=O)[O-] ZINC000026846473 561826478 /nfs/dbraw/zinc/82/64/78/561826478.db2.gz JRVLBQYHJBYXTO-XMMPIXPASA-N 0 0 536.548 5.060 1 5 KKBFRN CN(Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F)Cc1ccccn1 ZINC000027183401 561842084 /nfs/dbraw/zinc/84/20/84/561842084.db2.gz HGJJCSUJDANQOP-UHFFFAOYSA-N 0 0 625.657 6.143 1 5 KKBFRN O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000027439549 561860623 /nfs/dbraw/zinc/86/06/23/561860623.db2.gz RSEIEKCQQOZPPH-HHHXNRCGSA-N 0 0 521.485 5.170 1 5 KKBFRN C=C1N=C(c2ccccc2)C(C(=O)OCC)[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)C1C(=O)OCc1ccccc1 ZINC000027524697 561865830 /nfs/dbraw/zinc/86/58/30/561865830.db2.gz UOMOHJAKYWEQPS-AOMVISBZSA-N 0 0 524.573 6.660 1 5 KKBFRN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccccc2)C(C(=O)Nc2cccc([N+](=O)[O-])c2)=C(C)N1 ZINC000027550399 561867762 /nfs/dbraw/zinc/86/77/62/561867762.db2.gz MQKFZMQASQSECM-UHFFFAOYSA-N 0 0 513.510 5.015 1 5 KKBFRN COC[C@@H]1C[C@@H](COC)[C@@H]2n3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)[C@H]1N2Cc1ccccc1)C(=O)NC5=O ZINC000027553990 561868782 /nfs/dbraw/zinc/86/87/82/561868782.db2.gz PXQOOUNOEKBFMN-KWSLKDKXSA-N 0 0 584.676 6.228 1 5 KKBFRN COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1-c1ccccc1 ZINC000028525361 561931244 /nfs/dbraw/zinc/93/12/44/561931244.db2.gz OCWODOVKPXKYFP-UHFFFAOYSA-N 0 0 505.600 6.155 1 5 KKBFRN N[C@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1 ZINC000028638892 561942419 /nfs/dbraw/zinc/94/24/19/561942419.db2.gz IOKUPDSNXRQGAR-ITNCCAMPSA-N 0 0 654.601 7.395 1 5 KKBFRN CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@@]2(OCC)c1ccc(OC)cc1 ZINC000028654270 561946277 /nfs/dbraw/zinc/94/62/77/561946277.db2.gz CSFRTUCDLGCBRB-WUFINQPMSA-N 0 0 636.510 6.815 1 5 KKBFRN CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@]2(OCC)c1ccc(Cl)cc1 ZINC000028654293 561946349 /nfs/dbraw/zinc/94/63/49/561946349.db2.gz ODRIMDQFQNHJQO-FTJBHMTQSA-N 0 0 560.459 7.097 1 5 KKBFRN C[N+](C)(C)[C@H]1CCCC[C@@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3 ZINC000028712530 561953044 /nfs/dbraw/zinc/95/30/44/561953044.db2.gz FEEZDQROQYKQDT-HCKOMFQSSA-O 0 0 524.747 8.031 1 5 KKBFRN CC(C)OCc1ccc2c(c1)c1c3c(c4c5cc(COC(C)C)ccc5n5c4c1n2C[C@@H](CO)C5)C(=O)NC3 ZINC000028819564 561965626 /nfs/dbraw/zinc/96/56/26/561965626.db2.gz RUKLNRDHXJTBOD-OAQYLSRUSA-N 0 0 525.649 5.618 1 5 KKBFRN O=[N+]([O-])c1ccc(-c2ccc(Cn3cnc4c3nc(Oc3ccc5c(c3)CCC5)nc4N[C@H](CO)Cc3ccccc3)cc2)cc1 ZINC000029048903 561993846 /nfs/dbraw/zinc/99/38/46/561993846.db2.gz SLMNKJDMINFVHV-PMERELPUSA-N 0 0 612.690 6.746 1 5 KKBFRN COc1cc2c(cc1OC[C@H]1CCCCO1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2 ZINC000029125995 561998298 /nfs/dbraw/zinc/99/82/98/561998298.db2.gz AYTPWIWTAIZNIQ-GOSISDBHSA-N 0 0 505.527 5.536 1 5 KKBFRN COc1ccc(CCC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)cc1 ZINC000029326995 562013538 /nfs/dbraw/zinc/01/35/38/562013538.db2.gz CTHKQXWGOSVKTN-RELWKKBWSA-N 0 0 615.642 7.318 1 5 KKBFRN Cc1ccc(CCC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)cc1 ZINC000029330132 562013733 /nfs/dbraw/zinc/01/37/33/562013733.db2.gz JBQNERGWTLHLLK-RELWKKBWSA-N 0 0 599.643 7.617 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)CCc2ccccc2C(F)(F)F)c(C(=O)c2ccccc2)c1 ZINC000029321176 562013053 /nfs/dbraw/zinc/01/30/53/562013053.db2.gz FGANHDJLEOQSPH-HEHNFIMWSA-N 0 0 653.613 8.328 1 5 KKBFRN CC[C@@H](c1ccc(O)cc1)[C@@H](CSCCCCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029393649 562018004 /nfs/dbraw/zinc/01/80/04/562018004.db2.gz SVEUMCABKLHKAQ-ZEQRLZLVSA-N 0 0 536.654 6.835 1 5 KKBFRN CC[C@H](c1ccc(O)cc1)[C@@H](CSCCCCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029393646 562018065 /nfs/dbraw/zinc/01/80/65/562018065.db2.gz SVEUMCABKLHKAQ-RPWUZVMVSA-N 0 0 536.654 6.835 1 5 KKBFRN CCCCCCN(CCCCCC)S(=O)(=O)c1cc([N+](=O)[O-])c(N(CCC)CCC)c([N+](=O)[O-])c1 ZINC000029480829 562027349 /nfs/dbraw/zinc/02/73/49/562027349.db2.gz VZJNKYMJFREYOF-UHFFFAOYSA-N 0 0 514.689 6.281 1 5 KKBFRN CCCCCN(C(=O)c1cccc([N+](=O)[O-])c1)[C@@H](CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC ZINC000035094405 562044725 /nfs/dbraw/zinc/04/47/25/562044725.db2.gz SJFQLRPWIVRJQA-VWLOTQADSA-N 0 0 528.609 6.086 1 5 KKBFRN CCCN1C(=O)c2ccccc2[C@@]1(OCc1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(C(C)(C)C)cc1 ZINC000035064279 562044565 /nfs/dbraw/zinc/04/45/65/562044565.db2.gz KCHCPTJMORMXJX-LJAQVGFWSA-N 0 0 502.567 5.905 1 5 KKBFRN O=C([C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2cccc(Cl)c2)=NN1c1ccc(Br)cc1)N1CCOC1=O ZINC000038140551 562063081 /nfs/dbraw/zinc/06/30/81/562063081.db2.gz HLQJZEGPOKFANF-FYYLOGMGSA-N 0 0 569.799 5.366 3 5 aggregator KKBFRN NC(=O)C[C@@H](NC(=O)c1cccc(Br)c1)c1ccc(NC2CCCCCCCCCCC2)c([N+](=O)[O-])c1 ZINC000038146258 562065065 /nfs/dbraw/zinc/06/50/65/562065065.db2.gz ZSXXZCVGVUKEKX-RUZDIDTESA-N 0 0 573.532 6.789 3 5 KKBFRN O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccc(Br)cc2Br)cc1NN1CCCCC1 ZINC000038148308 562065776 /nfs/dbraw/zinc/06/57/76/562065776.db2.gz LJWQKLTXLHRTGI-UHFFFAOYSA-N 0 0 516.146 5.633 3 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccc(Br)cc1)C(C)(C)O2 ZINC000042802948 562088001 /nfs/dbraw/zinc/08/80/01/562088001.db2.gz AZJCTLXUJMBCDX-LOCOZNLXSA-N 0 0 614.492 6.446 1 5 KKBFRN CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C/C1=C(C)CCCC1(C)C ZINC000095910238 560059001 /nfs/dbraw/zinc/05/90/01/560059001.db2.gz CMOLUFWHADIFGS-JSZVBBEDSA-N 0 0 568.886 10.788 1 5 biogenic,in-vitro KKBFRN CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@]4(O)COC(=O)c3cc4c(c5c6ccccc6cc([N+](=O)[O-])c35)OCO4)CC[C@H]12 ZINC000095909650 560059573 /nfs/dbraw/zinc/05/95/73/560059573.db2.gz NSKGDTVEJJFLRM-JAZARSDYSA-N 0 0 599.724 7.951 1 5 biogenic,in-vitro KKBFRN c1ccc2c(c1)c1c3c(cc4cc[nH]c(c41)c2-c1c2ccccc2c2c4c(cc5cc[nH]c1c52)OCO4)OCO3 ZINC000095486217 560061551 /nfs/dbraw/zinc/06/15/51/560061551.db2.gz XKJQUKXLTIVHKG-UHFFFAOYSA-N 0 0 520.544 8.386 1 5 biogenic,in-vitro KKBFRN O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 ZINC000043063110 562645265 /nfs/dbraw/zinc/64/52/65/562645265.db2.gz RWOCHYUTZDPIDH-RUZDIDTESA-N 0 0 511.541 6.455 1 5 KKBFRN COc1cc2c(cc1OCCCOc1ccc(-c3cc4ccccc4c4ccccc43)cc1)N=C[C@@H]1CCCN1C2=O ZINC000043207413 562647087 /nfs/dbraw/zinc/64/70/87/562647087.db2.gz VKFFLPNHOJIKMR-SANMLTNESA-N 0 0 556.662 7.837 1 5 KKBFRN Cc1cc2c3c4c(c(=O)c5c(O)c(C)cc(c6c7c(c(=O)c(c1O)c26)[C@@H](C)O[C@@H](C)C7)c53)[C@@H](C)O[C@@H](C)C4 ZINC000043552875 562649716 /nfs/dbraw/zinc/64/97/16/562649716.db2.gz BJBFRXDNHVXGCR-CAOSSQGBSA-N 0 0 510.586 5.968 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1)C(C)(C)O2 ZINC000044350688 562654340 /nfs/dbraw/zinc/65/43/40/562654340.db2.gz VHNPERLDIHIMJB-UHZIDRDGSA-N 0 0 612.078 6.907 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccccc1)C(C)(C)O2 ZINC000044359783 562655544 /nfs/dbraw/zinc/65/55/44/562655544.db2.gz YQPGVJQGXRBJBP-CNHHFABCSA-N 0 0 535.596 5.683 1 5 KKBFRN O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@@H](O)Cn3ccc(-c4ccc(C(F)(F)F)cc4)n3)c(Cc3ccccc3)cc2c1 ZINC000049639420 562667765 /nfs/dbraw/zinc/66/77/65/562667765.db2.gz ZQCGPYAUIFUDIA-HKBQPEDESA-N 0 0 628.582 8.281 1 5 KKBFRN O=C(CCn1ccnc1)Nc1ccc(NC(=O)c2cccc3c(=O)c4cccc(C(=O)Nc5ccc(NC(=O)CCn6ccnc6)cc5)c4[nH]c23)cc1 ZINC000049678329 562668520 /nfs/dbraw/zinc/66/85/20/562668520.db2.gz LYFWUNSEPOZPPA-UHFFFAOYSA-N 0 0 707.751 5.637 1 5 KKBFRN O=[N+]([O-])c1ccc(-c2nn3c(nnc3-c3ccc(-c4nnc5sc(-c6ccc([N+](=O)[O-])cc6)nn54)cc3)s2)cc1 ZINC000049694656 562669600 /nfs/dbraw/zinc/66/96/00/562669600.db2.gz XLCCZFPMGSNPQB-UHFFFAOYSA-N 0 0 568.560 5.169 1 5 KKBFRN CCOP(=O)(OCC)[C@@H](Nc1ccc(Cc2ccc(N[C@H](c3ccc([N+](=O)[O-])cc3)P(=O)(OCC)OCC)cc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000049708908 562671119 /nfs/dbraw/zinc/67/11/19/562671119.db2.gz WQOWHMGUCUSCFU-HJWAMQHWSA-N 0 0 740.687 9.847 1 5 KKBFRN CCOP(=O)(OCC)[C@H](Nc1ccc(Cc2ccc(N[C@H](c3ccc([N+](=O)[O-])cc3)P(=O)(OCC)OCC)cc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000049708913 562671127 /nfs/dbraw/zinc/67/11/27/562671127.db2.gz WQOWHMGUCUSCFU-PXLJZGITSA-N 0 0 740.687 9.847 1 5 KKBFRN COc1cc2cccnc2c(N[C@H](C)CCCN(Cc2ccccc2OC)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000049744986 562673621 /nfs/dbraw/zinc/67/36/21/562673621.db2.gz GOMHHOJCGUAUPA-HXUWFJFHSA-N 0 0 563.054 6.737 1 5 KKBFRN Cc1c(C(=O)Nc2cc(Sc3ccc(F)cc3)cc([N+](=O)[O-])c2)sc2ncn(Cc3ccccc3F)c(=O)c12 ZINC000049746145 562674277 /nfs/dbraw/zinc/67/42/77/562674277.db2.gz ZTWMXLZEMVHPPO-UHFFFAOYSA-N 0 0 564.595 6.405 1 5 KKBFRN CC(=O)OC[C@]12CC[C@]3(C(C)C)C1=C1[C@H](C[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]1(C)CC2)n1c(=O)n(-c2cccc([N+](=O)[O-])c2)c(=O)n13 ZINC000049746714 562674538 /nfs/dbraw/zinc/67/45/38/562674538.db2.gz ORIAKZPJBXGTAC-MITBNOKBSA-N 0 0 744.930 7.249 1 5 KKBFRN COc1cc(/C=C/c2cc(OC)c(/C=C/c3cc(C)c([N+](=O)[O-])c(C)c3)cc2OC)c(OC)cc1/C=C/c1cc(C)c([N+](=O)[O-])c(C)c1 ZINC000049762207 562676395 /nfs/dbraw/zinc/67/63/95/562676395.db2.gz VVMVNXYWDQPALA-IPASJGFCSA-N 0 0 650.728 9.282 1 5 KKBFRN O=c1c2cc(Br)cc(Br)c2nc2c3c(-c4ccccc4)cc(-c4ccc(Cl)cc4)nc3ncn12 ZINC000049762340 562676495 /nfs/dbraw/zinc/67/64/95/562676495.db2.gz DYDMLTBRDRHKJM-UHFFFAOYSA-N 0 0 592.678 7.303 1 5 KKBFRN CCn1c(SCCCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc(-c2ccc(C)cc2)c1-c1ccc(C)cc1 ZINC000049762410 562676505 /nfs/dbraw/zinc/67/65/05/562676505.db2.gz FGMPGGFGMLNIKS-UHFFFAOYSA-N 0 0 573.675 6.973 1 5 KKBFRN O=C(NCCc1cccc([N+](=O)[O-])c1)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000049777241 562679817 /nfs/dbraw/zinc/67/98/17/562679817.db2.gz QBNRANXSJGXSRK-UHFFFAOYSA-N 0 0 564.063 5.612 1 5 KKBFRN CCCN(c1ccc(C(F)(F)F)cc1[N+](=O)[O-])S(=O)(=O)[C@@H](c1ccccc1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000049777372 562679964 /nfs/dbraw/zinc/67/99/64/562679964.db2.gz ONXILTINTKXFLA-QFIPXVFZSA-N 0 0 591.486 6.876 1 5 KKBFRN CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000049777825 562680581 /nfs/dbraw/zinc/68/05/81/562680581.db2.gz XJAIPPYEUCBWIW-MSCNBSBCSA-N 0 0 710.231 5.886 1 5 KKBFRN COc1cccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)c1 ZINC000049778370 562681214 /nfs/dbraw/zinc/68/12/14/562681214.db2.gz VXODFODGPYBQOF-UHFFFAOYSA-N 0 0 644.778 11.547 1 5 KKBFRN O=c1c2c(nc3sc4nc5ccccc5nc4n31)nc1c(c2-c2ccccc2)CCC/C1=C/c1ccccc1 ZINC000049780594 562681988 /nfs/dbraw/zinc/68/19/88/562681988.db2.gz WBQXCDLDFSBPLI-UZYVYHOESA-N 0 0 523.621 6.945 1 5 KKBFRN CCCCc1nc(Cl)c(C(=O)OCc2cccc(CC[N+](=O)[O-])c2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000049808041 562686533 /nfs/dbraw/zinc/68/65/33/562686533.db2.gz LPPKMFQANVBNHK-UHFFFAOYSA-N 0 0 600.079 5.951 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(C)(C)O2 ZINC000049841360 562688270 /nfs/dbraw/zinc/68/82/70/562688270.db2.gz MAVFEQVTWHDPTK-UHZIDRDGSA-N 0 0 645.630 7.273 1 5 KKBFRN O=C(Nc1ccc(-c2nc3cc(-c4nc5cc(NC(=O)c6ccccc6[N+](=O)[O-])ccc5[nH]4)ccc3[nH]2)cc1)c1ccccc1[N+](=O)[O-] ZINC000049918050 562694377 /nfs/dbraw/zinc/69/43/77/562694377.db2.gz VMHKSARNUYRCPZ-UHFFFAOYSA-N 0 0 638.600 7.094 1 5 KKBFRN O=C(Nc1ccccc1)N(C[C@H]1CCC[C@@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCOCC2)c1 ZINC000049938390 562695246 /nfs/dbraw/zinc/69/52/46/562695246.db2.gz VLFYTNAHXQPFMC-LITSAYRRSA-N 0 0 733.093 7.302 1 5 KKBFRN O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)NC(=O)/C2=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000053313577 562697656 /nfs/dbraw/zinc/69/76/56/562697656.db2.gz YRRXIOVRGOUIJG-HYARGMPZSA-N 0 0 500.898 6.645 1 5 KKBFRN CCCCCCn1c(=O)c2c(C)c3cc4nc(cc5[nH]c(cc6nc(c(c2[nH]3)c1=O)[C@@H](CCC(=O)OCCC)[C@@H]6C)c(C)c5[C@H](C)OC)[C@H](C)[C@H]4CC ZINC000058617523 562701062 /nfs/dbraw/zinc/70/10/62/562701062.db2.gz ITOMPCUHQDWCHD-BYBIMQGBSA-N 0 0 723.959 9.250 1 5 KKBFRN Cc1ccc(Cn2c(CCNc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3cc(Cl)c(Cl)cc32)cc1 ZINC000059896369 562702475 /nfs/dbraw/zinc/70/24/75/562702475.db2.gz WGACNYKFJDVCQY-UHFFFAOYSA-N 0 0 572.905 8.040 3 5 KKBFRN CCCN([C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000064510651 562706202 /nfs/dbraw/zinc/70/62/02/562706202.db2.gz LAYVLOJJGUBGLP-NRFANRHFSA-N 0 0 600.715 5.458 1 5 KKBFRN CC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 ZINC000064549550 562708093 /nfs/dbraw/zinc/70/80/93/562708093.db2.gz XMXCGERRKORXFB-UHFFFAOYSA-N 0 0 593.609 6.441 1 5 KKBFRN O=[N+]([O-])c1ccc2[nH]c(-c3ccc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)nc2c1 ZINC000066263740 562715525 /nfs/dbraw/zinc/71/55/25/562715525.db2.gz JDTJGNDYISLTRP-UHFFFAOYSA-N 0 0 525.366 6.959 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1c4ccc(Br)cc4ccc1n3C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2 ZINC000071341468 562719989 /nfs/dbraw/zinc/71/99/89/562719989.db2.gz XQDABZHYTNJMJP-KAYWLYCHSA-N 0 0 568.420 5.323 1 5 KKBFRN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)cc1 ZINC000072120630 562724166 /nfs/dbraw/zinc/72/41/66/562724166.db2.gz MNBBPKYMQJNZPB-UHFFFAOYSA-N 0 0 657.674 7.284 1 5 KKBFRN CN(C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)c1)C1CCCCC1 ZINC000072122885 562724603 /nfs/dbraw/zinc/72/46/03/562724603.db2.gz FFKUDWZGTILHEV-SANMLTNESA-N 0 0 661.781 5.220 3 5 KKBFRN CN(C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)c1)C1CCCCC1 ZINC000072122884 562724622 /nfs/dbraw/zinc/72/46/22/562724622.db2.gz FFKUDWZGTILHEV-AREMUKBSSA-N 0 0 661.781 5.220 3 5 KKBFRN O=C1Nc2ccc([N+](=O)[O-])cc2C(=O)N2C[C@@]3(C[C@@H]12)O[C@@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@H]3OCc1ccccc1 ZINC000072123785 562725037 /nfs/dbraw/zinc/72/50/37/562725037.db2.gz TYVUOGDGOYZYLI-XYBJORGQSA-N 0 0 649.700 5.287 1 5 KKBFRN CN1c2ccc([N+](=O)[O-])cc2C(=O)N2C[C@@]3(C[C@H]2C1=O)O[C@@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@H]3OCc1ccccc1 ZINC000072126843 562725498 /nfs/dbraw/zinc/72/54/98/562725498.db2.gz ZBGJXQFCLYIPNY-AJHZCQRESA-N 0 0 663.727 5.311 1 5 KKBFRN COC(=O)N1C2C[C@@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)C3=C2c2ccccc2[C@@H]1CC(=O)Nc1ccc2ccc3cccc4ccc1c2c34 ZINC000072153232 562730155 /nfs/dbraw/zinc/73/01/55/562730155.db2.gz WQOJYEKHEXCGLH-ZUIIAEITSA-N 0 0 659.742 8.293 1 5 KKBFRN O=[N+]([O-])c1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1 ZINC000072179007 562732226 /nfs/dbraw/zinc/73/22/26/562732226.db2.gz AVFKEKFMIQJECL-QHCPKHFHSA-N 0 0 539.842 7.490 1 5 KKBFRN CC(=O)OCCOCn1c2ccccc2c2c3c(c4c5ccccc5n(COCCOC(C)=O)c4c21)C(=O)N(Cc1ccccc1)C3=O ZINC000082191061 562742680 /nfs/dbraw/zinc/74/26/80/562742680.db2.gz KHBRSEBZJQSXEZ-UHFFFAOYSA-N 0 0 647.684 5.773 1 5 KKBFRN Cc1nc(NCCCNc2ccnc3cc(Cl)ccc32)nc(-c2ccccc2[N+](=O)[O-])c1C(=O)OC(C)C ZINC000084586955 562743441 /nfs/dbraw/zinc/74/34/41/562743441.db2.gz PQVNFTGMPLOBAQ-UHFFFAOYSA-N 0 0 535.004 6.041 1 5 KKBFRN O=C(CNc1ccc2c(c1)[nH]c1ccccc1c2=S)Nc1ccccc1-c1ccccc1NC(=O)CNc1ccc2c(c1)[nH]c1ccccc1c2=S ZINC000084651822 562746386 /nfs/dbraw/zinc/74/63/86/562746386.db2.gz DXDDVYZEVDLWNO-UHFFFAOYSA-N 0 0 716.892 10.183 1 5 KKBFRN CC(C)C[C@@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc21 ZINC000084713118 562750875 /nfs/dbraw/zinc/75/08/75/562750875.db2.gz BXNKGKQCPVSZQB-OTGPHFSISA-N 0 0 628.129 6.097 1 5 KKBFRN CC(C)(C)OC(=O)N[C@@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1 ZINC000095543766 562757448 /nfs/dbraw/zinc/75/74/48/562757448.db2.gz NJWMRMQXQRIEMA-NKGNJIJYSA-N 0 0 754.718 8.961 1 5 KKBFRN CO[C@H]1C=C2[C@@H](CC[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(=O)c4ccc([N+](=O)[O-])cc4)CC[C@@]3(C)[C@H]12 ZINC000095546941 562758601 /nfs/dbraw/zinc/75/86/01/562758601.db2.gz JIOLTRNVUAVONZ-NFFVQEDESA-N 0 0 770.964 10.477 1 5 KKBFRN O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC1CCCCC1)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)OC1CCCCC1 ZINC000095609582 562783844 /nfs/dbraw/zinc/78/38/44/562783844.db2.gz RBAIFMWPSHMMFE-VMPREFPWSA-N 0 0 771.846 5.023 1 5 KKBFRN CC(C)CC[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(C)C ZINC000095611017 562784741 /nfs/dbraw/zinc/78/47/41/562784741.db2.gz SWCZPLSYIQCKHS-FXZOGHEHSA-N 0 0 803.932 6.007 1 5 KKBFRN CC(C)(C)OC(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 ZINC000095613327 562786250 /nfs/dbraw/zinc/78/62/50/562786250.db2.gz KHVQFKZXEGQJHS-WXFVQKMDSA-N 0 0 768.745 8.831 1 5 KKBFRN CCOC(=O)CC[C@@H](NC(=O)c1ccc(NCc2ccc3ccc4nc(C)[nH]c(=O)c4c3c2)cc1F)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC ZINC000095616656 562787859 /nfs/dbraw/zinc/78/78/59/562787859.db2.gz CWUJMRMTAQQRBT-GPOMZPHUSA-N 0 0 748.812 5.350 1 5 KKBFRN O=C1CCCN1c1c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(Br)c2ccc(n2)c(-c2ccccc2)c2ccc1[nH]2 ZINC000096914194 562800739 /nfs/dbraw/zinc/80/07/39/562800739.db2.gz KLBQBNGSKHRAMA-UHFFFAOYSA-N 0 0 624.542 9.093 1 5 KKBFRN COc1ccc2c(=O)c3c(OC)cc(OC)c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3oc2c1OC ZINC000096932321 562803393 /nfs/dbraw/zinc/80/33/93/562803393.db2.gz LKXYXTQBHJVVLX-UHFFFAOYSA-N 0 0 528.401 6.685 1 5 KKBFRN CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccccc2[N+](=O)[O-])C(C(=O)Nc2nc3ccccc3s2)=C(C)N1 ZINC000096940471 562804979 /nfs/dbraw/zinc/80/49/79/562804979.db2.gz GOUFYFHFZLVZCB-UHFFFAOYSA-N 0 0 582.667 6.326 1 5 KKBFRN COc1ccc(-c2coc3cc(Oc4c([N+](=O)[O-])cc([N+](=O)[O-])cc4C(F)(F)F)ccc3c2=O)cc1 ZINC000098067417 562805154 /nfs/dbraw/zinc/80/51/54/562805154.db2.gz JLVRVRUNJPWOTA-UHFFFAOYSA-N 0 0 502.357 6.096 1 5 KKBFRN O=C(n1nc(-c2ccccc2)cc1-c1ccccc1)n1c2[nH]c3ccc(Cl)cc3c2c2ccccc2c1=O ZINC000098084162 562805597 /nfs/dbraw/zinc/80/55/97/562805597.db2.gz VFMMZEGOVVHZQV-UHFFFAOYSA-N 0 0 514.972 7.336 1 5 KKBFRN Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2N=C(c3ccccc3)C[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000098085710 562805870 /nfs/dbraw/zinc/80/58/70/562805870.db2.gz XRIZCMOTRZKCIR-LJAQVGFWSA-N 0 0 529.556 5.594 1 5 KKBFRN CC[C@@H]1NC(C)=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCN(Cc1ccccc1)Cc1ccc2ccccc2c1 ZINC000100828612 562808099 /nfs/dbraw/zinc/80/80/99/562808099.db2.gz DWPIULWADWSURU-MTVMLLKUSA-N 0 0 636.749 8.293 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2cccc([N+](=O)[O-])c2)N=C(SCc2ccc(Cl)cc2)N1 ZINC000102254582 562813031 /nfs/dbraw/zinc/81/30/31/562813031.db2.gz WLESKPMIWQYVED-HSZRJFAPSA-N 0 0 537.985 6.003 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2cccc([N+](=O)[O-])c2)N=C(SCc2ccccc2Cl)N1 ZINC000102267847 562813078 /nfs/dbraw/zinc/81/30/78/562813078.db2.gz QPFAZMPXADRDSG-QHCPKHFHSA-N 0 0 537.985 6.003 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(Br)cc2)N=C(SCc2ccc(F)cc2)N1 ZINC000102274035 562813117 /nfs/dbraw/zinc/81/31/17/562813117.db2.gz BLENPBNAYKCQSA-QHCPKHFHSA-N 0 0 555.429 6.343 1 5 KKBFRN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(Br)cc2)N=C(SCc2ccccc2)N1 ZINC000102271407 562813119 /nfs/dbraw/zinc/81/31/19/562813119.db2.gz HCLJQFJPRXXBAD-HSZRJFAPSA-N 0 0 537.439 6.204 1 5 KKBFRN Cn1c2nc3ccccc3c-2c(NCCCN2C(=O)CS[C@H]2c2ccc(Cl)cc2)c2ccccc21 ZINC000103079411 562814218 /nfs/dbraw/zinc/81/42/18/562814218.db2.gz CUKMISSCJRURRR-NDEPHWFRSA-N 0 0 501.055 6.561 1 5 KKBFRN COC(=O)c1ccc2nc3n(C)c4ccc(C(=O)OC)cc4c(NCCCNC(=S)Nc4ccccc4)c-3c2c1 ZINC000103142060 562814490 /nfs/dbraw/zinc/81/44/90/562814490.db2.gz ZZUGCTCRSHXZFE-UHFFFAOYSA-N 0 0 555.660 5.193 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2)cc1OC ZINC000103181127 562815234 /nfs/dbraw/zinc/81/52/34/562815234.db2.gz RDVYYEKPPLLDAE-VWLOTQADSA-N 0 0 597.609 7.259 1 5 KKBFRN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1-c1cccc(-c2c(C)nn(-c3ccc([N+](=O)[O-])cc3)c2C)c1 ZINC000103189089 562815616 /nfs/dbraw/zinc/81/56/16/562815616.db2.gz WRAYHJFGLZAPHJ-UHFFFAOYSA-N 0 0 508.538 6.442 1 5 KKBFRN C[C@@H]1C[C@@H](C)CN(c2nc(-c3ccc(NCC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)nc(N3C[C@H](C)C[C@H](C)C3)n2)C1 ZINC000103197473 562815938 /nfs/dbraw/zinc/81/59/38/562815938.db2.gz NISXVBOPQOQMET-ODAXIHTASA-N 0 0 572.714 5.462 1 5 KKBFRN O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@@H]1c1ccccc1 ZINC000103212711 562816762 /nfs/dbraw/zinc/81/67/62/562816762.db2.gz MGOZXBJLXBSOJH-MUUNZHRXSA-N 0 0 537.579 6.567 1 5 KKBFRN O=C(NN1C(=O)/C(=C/c2ccc(Cl)cc2)S[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 ZINC000103217108 562817153 /nfs/dbraw/zinc/81/71/53/562817153.db2.gz USSRBDXCPGTNPH-LRUGRNCASA-N 0 0 542.016 6.875 1 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3cccc(Cl)c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc2nc3ccccc3nc21 ZINC000103284243 562823738 /nfs/dbraw/zinc/82/37/38/562823738.db2.gz PSGQRIXDIMIJKX-QUIJNWHWSA-N 0 0 595.007 6.007 1 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3ccccc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc2nc3ccccc3nc21 ZINC000103284324 562823749 /nfs/dbraw/zinc/82/37/49/562823749.db2.gz BSKHGVSVXPLKHJ-QUIJNWHWSA-N 0 0 560.562 5.353 1 5 KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)OC[C@@H](CO)O[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000150560166 562844870 /nfs/dbraw/zinc/84/48/70/562844870.db2.gz OZLNOBKEGCDRIM-TUQLLQEQSA-O 0 0 672.864 8.267 1 5 KKBFRN Cn1c2nc3ccccc3c-2c(NCCCN2CC[NH+](CCCNc3c4c5ccccc5nc-4n(C)c4ccc(C(F)(F)F)cc43)CC2)c2cc(C(F)(F)F)ccc21 ZINC000150573617 562845177 /nfs/dbraw/zinc/84/51/77/562845177.db2.gz CAIBFGBABXQNEU-UHFFFAOYSA-N 0 0 796.864 9.935 1 5 KKBFRN O=c1c2cc(I)ccc2nc(Cc2ccccc2Nc2ccccc2)n1NC1=NN[C@@H](c2ccccc2[N+](=O)[O-])C1 ZINC000150573696 562845193 /nfs/dbraw/zinc/84/51/93/562845193.db2.gz RNVNDLGUINDCSZ-AREMUKBSSA-N 0 0 657.472 5.835 1 5 KKBFRN Cc1ccc([C@@H]2C([N+](=O)[O-])=C3N(Cc4ccc(Cl)nc4)CCN3[C@H](c3ccc(C)s3)[C@@]2(C2=NCCN2Cc2ccc(Cl)nc2)[N+](=O)[O-])s1 ZINC000150583947 562845681 /nfs/dbraw/zinc/84/56/81/562845681.db2.gz SOASCTRXYWLCBE-JLDIWXBFSA-N 0 0 725.684 6.555 1 5 KKBFRN O=c1c2cc(I)ccc2nc(Cc2ccccc2Nc2ccccc2)n1NC1=NN[C@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000150590691 562846125 /nfs/dbraw/zinc/84/61/25/562846125.db2.gz GIIIAQKGEXSOHH-MHZLTWQESA-N 0 0 657.472 5.835 1 5 KKBFRN O=c1c2cc(I)ccc2nc(Cc2ccccc2Nc2ccccc2)n1NC1=NN[C@H](c2ccc([N+](=O)[O-])cc2)C1 ZINC000150590699 562846136 /nfs/dbraw/zinc/84/61/36/562846136.db2.gz REQPPFAIQLUPLD-MHZLTWQESA-N 0 0 657.472 5.835 1 5 KKBFRN CN(C)c1cccc(Oc2cc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)[N-]S(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000165367125 562850155 /nfs/dbraw/zinc/85/01/55/562850155.db2.gz QOHSEOCCHGUEPD-UHFFFAOYSA-N 0 0 839.415 8.053 1 5 KKBFRN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@H]1OC(=O)C(Br)=C1Sc1nnc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000169296148 562852446 /nfs/dbraw/zinc/85/24/46/562852446.db2.gz RIUKCSSXNKJEPF-HGTOXVDESA-N 0 0 554.488 6.172 1 5 KKBFRN CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2c1=O ZINC000169307948 562853968 /nfs/dbraw/zinc/85/39/68/562853968.db2.gz MGCHULIEZHMRCA-UHFFFAOYSA-N 0 0 529.571 6.643 1 5 KKBFRN O=C(Nc1ccccc1C(F)(F)F)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1ccccc1C(F)(F)F ZINC000169312895 562855499 /nfs/dbraw/zinc/85/54/99/562855499.db2.gz RKJVUBXGNCMXDZ-UHFFFAOYSA-N 0 0 639.512 7.990 1 5 KKBFRN O=C(Nc1ccc(C(F)(F)F)cc1)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000169312897 562855502 /nfs/dbraw/zinc/85/55/02/562855502.db2.gz GUIUKHMQFHWGAZ-UHFFFAOYSA-N 0 0 639.512 7.990 1 5 KKBFRN COc1cc(OC)c([C@H](c2ccccc2)c2c(O)c(OC)c3oc4c(OC)c(OC)c(OC)c(O)c4c(=O)c3c2O)cc1OC ZINC000169352643 562863175 /nfs/dbraw/zinc/86/31/75/562863175.db2.gz XFZUZWNMESADIU-FQEVSTJZSA-N 0 0 620.607 5.303 1 5 KKBFRN CCCC[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)CCCC ZINC000169359508 562864077 /nfs/dbraw/zinc/86/40/77/562864077.db2.gz KVAYGODBHUQGIV-XHZCKAMJSA-N 0 0 775.878 5.515 1 5 KKBFRN COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)N(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000169360852 562864163 /nfs/dbraw/zinc/86/41/63/562864163.db2.gz HRGNDIHLYLURNE-CERRFVOPSA-N 0 0 587.589 5.141 1 5 KKBFRN COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OCc3ccccc3)c2)c(OCc2ccccc2)c1 ZINC000169441529 562864936 /nfs/dbraw/zinc/86/49/36/562864936.db2.gz XZYSFMXWWNIFSW-UHFFFAOYSA-N 0 0 512.518 5.792 1 5 KKBFRN O=[N+]([O-])c1ccccc1[C@@H]1CC(c2ccccc2)=NN1C(=S)Nc1nc(Nc2ccc(Cl)cc2)nc(Nc2ccc(Cl)cc2)n1 ZINC000299840504 562888553 /nfs/dbraw/zinc/88/85/53/562888553.db2.gz XOBIRORIUJJPID-MHZLTWQESA-N 0 0 656.559 8.122 1 5 KKBFRN COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OCc3cccc4ccccc43)c2)c(OC2Cc3ccccc3C2)c1 ZINC000299851629 562890756 /nfs/dbraw/zinc/89/07/56/562890756.db2.gz HKQWINXNDFTRQB-UHFFFAOYSA-N 0 0 588.616 6.912 1 5 KKBFRN COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c2c1C=CC(C)(C)O2 ZINC000299855506 562891695 /nfs/dbraw/zinc/89/16/95/562891695.db2.gz BFUAWVLTBALLHP-DEOSSOPVSA-N 0 0 545.592 6.169 1 5 KKBFRN O=c1c2ccccc2nc(-c2ccc([N+](=O)[O-])cc2)n1C[C@@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000299863449 562893831 /nfs/dbraw/zinc/89/38/31/562893831.db2.gz OYIOHEAIQRDUQW-HXUWFJFHSA-N 0 0 506.518 5.046 1 5 KKBFRN C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)NCc1ccncc1)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000299871766 562895781 /nfs/dbraw/zinc/89/57/81/562895781.db2.gz ZEZRODLPRTWHIN-OUTSHDOLSA-N 0 0 714.867 7.604 1 5 KKBFRN COc1cc2cccnc2c(N[C@H](C)CCCNc2nc(C)c(C(=O)OC(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)c1 ZINC000473112559 562898699 /nfs/dbraw/zinc/89/86/99/562898699.db2.gz FIQRCPXERNVYRR-LJQANCHMSA-N 0 0 558.639 5.597 1 5 KKBFRN CC1(C)CC[C@]2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000473146767 562901405 /nfs/dbraw/zinc/90/14/05/562901405.db2.gz DFOUHOBFXZOKEC-STGMVKKESA-N 0 0 607.832 7.773 1 5 KKBFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3[N+](=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000473153277 562901956 /nfs/dbraw/zinc/90/19/56/562901956.db2.gz ZRICQRVROBIMJG-OEIYAOOYSA-N 0 0 607.832 7.773 1 5 KKBFRN COc1ccc(CCN(C(=O)c2ccccc2)[C@@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000653716060 562908524 /nfs/dbraw/zinc/90/85/24/562908524.db2.gz ZCZVPDMICCKIKT-GDLZYMKVSA-N 0 0 545.636 5.487 1 5 KKBFRN CC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)C[C@@H]1c1ccc(C(=O)O[C@H](C)Cn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653791406 562912669 /nfs/dbraw/zinc/91/26/69/562912669.db2.gz UWERUQQBFCQSFI-IQMFZBJNSA-N 0 0 543.502 5.062 1 5 KKBFRN COC(=O)C1C(Nc2ccccc2)=C[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000653793995 562912895 /nfs/dbraw/zinc/91/28/95/562912895.db2.gz YHHGKWSOKZIZHB-DGPALRBDSA-N 0 0 550.571 6.735 1 5 KKBFRN CC(C)=CCC/C(C)=C\CC/C(C)=C/C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(\C)CC/C=C(/C)CC[C@H]1OC1(C)C ZINC000085924873 571791850 /nfs/dbraw/zinc/79/18/50/571791850.db2.gz WQKGZVZKMBRSEI-FXPRJXLBSA-N 0 0 556.919 12.597 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(\C)CCC1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)CCC1=C(C)C[C@H](O)CC1(C)C ZINC000086007185 571793468 /nfs/dbraw/zinc/79/34/68/571793468.db2.gz DCNLLBVWQNTIMR-XHDZWOEKSA-N 0 0 572.918 10.995 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@@H]1C(C)=CCCC1(C)C ZINC000085882562 574411487 /nfs/dbraw/zinc/41/14/87/574411487.db2.gz WGIYGODPCLMGQH-RGFHBPQBSA-N 0 0 536.888 12.628 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)CCCC2(C)C ZINC000085925679 574411525 /nfs/dbraw/zinc/41/15/25/574411525.db2.gz LLQCIZOXARRMDO-DROVHNIESA-N 0 0 568.886 10.788 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2[C@](C)(CCCC2(C)C)O1 ZINC000100773743 574411934 /nfs/dbraw/zinc/41/19/34/574411934.db2.gz RXRDUVZIGPRFRB-YCKIYCTJSA-N 0 0 584.885 9.999 1 5 endogenous,in-man KKBFRN CC(/C=C/[C@@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O)=C\C=C/C(C)=C/C=C/C=C(C)\C=C/C=C(C)\C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000100778236 574412169 /nfs/dbraw/zinc/41/21/69/574412169.db2.gz DJOWTWWHMWQATC-BUOCEKEJSA-N 0 0 602.900 8.713 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@H]1C=C2[C@](C)(CCCC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(\C)[C@H]1C=C2[C@](C)(CCCC2(C)C)O1 ZINC000100781358 574412285 /nfs/dbraw/zinc/41/22/85/574412285.db2.gz JLFOTJPFBATTLK-NZYLZOPTSA-N 0 0 568.886 11.028 1 5 endogenous,in-man KKBFRN C[N+]1(C)[C@@H]2CC[C@H]1CC(=CCO[P@](=O)([O-])OCCCCCCCCCCC=C1C3CC4CC(C3)CC1C4)C2 ZINC000029134408 717116409 /nfs/dbraw/zinc/11/64/09/717116409.db2.gz HEDBTNFXJOBBAP-UIEJTCPNSA-O 0 0 548.769 8.341 1 5 KKBFRN O=C(NC1CC[N+]([O-])(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 ZINC000028383300 717115925 /nfs/dbraw/zinc/11/59/25/717115925.db2.gz FDUXETILSFJQIF-UHFFFAOYSA-N 0 0 709.731 8.395 1 5 KKBFRN COc1cc2ccnc3c2c(c1O)Oc1cc2c(cc1OC)CC[N+](C)([O-])[C@@H]2Cc1ccc(O)c(c1)Oc1ccc(cc1)C3 ZINC000053242852 717130571 /nfs/dbraw/zinc/13/05/71/717130571.db2.gz DTBYELYRIBFWEE-YNJTUNHHSA-N 0 0 592.648 6.936 1 5 KKBFRN C=C/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)C/C=C/C=C)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000102188617 717145545 /nfs/dbraw/zinc/14/55/45/717145545.db2.gz PCVXFMVFELOBDV-OJWHMCDOSA-O 0 0 558.673 5.667 1 5 KKBFRN CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@H]2/C=C/[C@@H]2O[C@H](CC(=O)[O-])C[C@H]([N+](C)(C)C)[C@H]2O)CC=C1C ZINC000255206613 717170941 /nfs/dbraw/zinc/17/09/41/717170941.db2.gz DLCPWHIHSKFYAP-BHPWAOOLSA-O 0 0 516.743 5.145 1 5 KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C=C(\C)CCC=C(C)C ZINC000085511752 291909807 /nfs/dbraw/zinc/90/98/07/291909807.db2.gz OAIJSZIZWZSQBC-YVRYGPJYSA-N 0 0 536.888 12.938 1 5 biogenic,in-vitro KKBFRN COc1ccc2nc(C)cc(N(c3ccc(Br)cc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000001507895 561676633 /nfs/dbraw/zinc/67/66/33/561676633.db2.gz SFRLYBMOORKIPX-UHFFFAOYSA-N 0 0 528.384 5.750 1 5 KKBFRN C/C(=C1/N=C(c2cc([N+](=O)[O-])ccc2Cl)N(c2ccc(Br)cc2)C1=O)c1cc2ccccc2oc1=O ZINC000001628938 561677952 /nfs/dbraw/zinc/67/79/52/561677952.db2.gz AEBZTTXIXDKQIR-UCQKPKSFSA-N 0 0 564.779 6.342 1 5 KKBFRN CCCc1c(OC)c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c(CCC)c(c1c23)c54 ZINC000001653501 561678598 /nfs/dbraw/zinc/67/85/98/561678598.db2.gz NZOMWWZWINPVHU-UHFFFAOYSA-N 0 0 518.562 5.246 1 5 KKBFRN COc1cccc(-n2c(N)c(-c3nc4cc(C(F)(F)F)ccc4s3)c3ccc([N+](=O)[O-])cc3c2=O)c1 ZINC000001861469 561679892 /nfs/dbraw/zinc/67/98/92/561679892.db2.gz STLGOJJJAACMCT-UHFFFAOYSA-N 0 0 512.469 5.785 1 5 KKBFRN O=C1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(-c2ccc(-n3c(=O)c4ccccc4nc3-c3ccccc3)cc2)cc1 ZINC000006006360 561701522 /nfs/dbraw/zinc/70/15/22/561701522.db2.gz XANGYFXKCZCTHO-DHUJRADRSA-N 0 0 596.668 7.407 1 5 KKBFRN COC(=O)C1=C(C(=O)OC)N(c2ccc(OC)cc2[N+](=O)[O-])C(c2ccc(C)cc2)=C[C@@H]1c1ccc(OC)cc1OC ZINC000005581844 561697101 /nfs/dbraw/zinc/69/71/01/561697101.db2.gz PRRIZHZWKVBNTL-HSZRJFAPSA-N 0 0 574.586 5.174 1 5 KKBFRN C[C@H](CCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000005812252 561698533 /nfs/dbraw/zinc/69/85/33/561698533.db2.gz IARQFFMHMODHMK-HSZRJFAPSA-N 0 0 555.587 7.229 1 5 KKBFRN O=[N+]([O-])c1ccc(OCc2nnc(CCCCCCCCc3nnc(COc4ccc([N+](=O)[O-])cc4)o3)o2)cc1 ZINC000005923467 561700137 /nfs/dbraw/zinc/70/01/37/561700137.db2.gz FVDZEYSFVSMQKD-UHFFFAOYSA-N 0 0 552.544 5.553 1 5 KKBFRN O=C(c1ccc(-c2ccccc2[N+](=O)[O-])o1)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccc2c(c1)OCO2 ZINC000013487957 561715379 /nfs/dbraw/zinc/71/53/79/561715379.db2.gz XYXNYAJEWNAPAN-MUUNZHRXSA-N 0 0 507.502 5.853 1 5 KKBFRN Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2C(=O)c2ccccc2)cc1 ZINC000013836071 561734326 /nfs/dbraw/zinc/73/43/26/561734326.db2.gz FUDORTCRTCBTJO-QGOAFFKASA-N 0 0 519.557 5.967 1 5 KKBFRN CCCCCc1ccc(S(=O)(=O)NCCc2[nH]c(-c3cccc([N+](=O)[O-])c3)nc2-c2ccc(OC)cc2)cc1 ZINC000014978190 561752533 /nfs/dbraw/zinc/75/25/33/561752533.db2.gz FGXOCWPJGAEBJD-UHFFFAOYSA-N 0 0 548.665 5.914 1 5 KKBFRN Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(O[P@](=O)([O-])OCc3ccccc3)ccc1n2C ZINC000026291892 561780758 /nfs/dbraw/zinc/78/07/58/561780758.db2.gz ZYEVQWGCWRWQIJ-UHFFFAOYSA-N 0 0 546.564 5.176 1 5 KKBFRN CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(C)=N1 ZINC000026474656 561790935 /nfs/dbraw/zinc/79/09/35/561790935.db2.gz NAYWWBULWPPHFW-SSEXGKCCSA-N 0 0 570.646 6.439 1 5 KKBFRN C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccccc2)CCCCC1 ZINC000026577305 561801374 /nfs/dbraw/zinc/80/13/74/561801374.db2.gz YIVURXAOLPNGNO-HKBQPEDESA-N 0 0 553.663 6.217 1 5 KKBFRN Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2C(=O)c2ccccc2)cc1 ZINC000026639053 561806393 /nfs/dbraw/zinc/80/63/93/561806393.db2.gz ZOCCIJUODQWMPU-LVZFUZTISA-N 0 0 585.616 7.227 1 5 KKBFRN CC(C)(C)c1ccc(COC(=O)[C@H](c2ccc3c(c2)OCO3)c2c3ccccc3nc3ccccc32)cc1 ZINC000026815850 561820270 /nfs/dbraw/zinc/82/02/70/561820270.db2.gz AMWHTWLJFCHTAT-SSEXGKCCSA-N 0 0 503.598 7.290 1 5 KKBFRN CC(C)(C)c1ccc(COC(=O)[C@@H](c2ccc3c(c2)OCO3)c2c3ccccc3nc3ccccc32)cc1 ZINC000026815846 561820298 /nfs/dbraw/zinc/82/02/98/561820298.db2.gz AMWHTWLJFCHTAT-PMERELPUSA-N 0 0 503.598 7.290 1 5 KKBFRN CC(C)c1cccc(C(C)C)c1NC(=O)N[C@]1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3cccc([N+](=O)[O-])c3c2C1 ZINC000026819486 561820928 /nfs/dbraw/zinc/82/09/28/561820928.db2.gz NQVLFDYQESLZSG-KXQOOQHDSA-N 0 0 650.824 7.785 1 5 KKBFRN Cc1cc([N+](=O)[O-])ccc1NC(=O)N[C@@]1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1 ZINC000026820377 561820986 /nfs/dbraw/zinc/82/09/86/561820986.db2.gz HBAZYEVCASKUKH-XIFFEERXSA-N 0 0 580.689 5.847 1 5 KKBFRN C[C@@H](c1nc2ccc(Cl)cc2c(=O)n1Cc1ccccc1)N(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 ZINC000026960658 561829631 /nfs/dbraw/zinc/82/96/31/561829631.db2.gz XCSCCUJWPBYVRO-IBGZPJMESA-N 0 0 556.981 6.554 1 5 KKBFRN CCOC(CCCN1c2cc3cc(OC)c(OCc4ccccc4)c(OC)c3c3cccc(c23)C1=O)OCC ZINC000027179258 561841514 /nfs/dbraw/zinc/84/15/14/561841514.db2.gz UHLGOBBXBFYNLN-UHFFFAOYSA-N 0 0 529.633 6.729 1 5 KKBFRN C=C1N=C(c2ccccc2)C(C(=O)OCc2ccccc2)[C@H](/C=C/c2ccc([N+](=O)[O-])cc2)C1C(=O)OCC ZINC000027525134 561865875 /nfs/dbraw/zinc/86/58/75/561865875.db2.gz MKJBPNDMVHMFKS-VHLSYNQFSA-N 0 0 524.573 6.660 1 5 KKBFRN COc1ccc(-c2c3c(c(=O)oc4cc(O)c(OC)cc34)n3ccc4cc(OC)c(OC)cc4c23)cc1OC ZINC000028477742 561928718 /nfs/dbraw/zinc/92/87/18/561928718.db2.gz IXYCWCGUQZJPJG-UHFFFAOYSA-N 0 0 527.529 5.768 1 5 KKBFRN CC(C)[C@H](NC(=O)c1cccs1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000028469361 561926741 /nfs/dbraw/zinc/92/67/41/561926741.db2.gz NOUWGKBFWDKEIW-XEVVZDEMSA-N 0 0 676.195 5.158 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CCCCC2)c(C(=O)c2ccccc2)c1 ZINC000028638156 561941937 /nfs/dbraw/zinc/94/19/37/561941937.db2.gz KULXKAWVOWZIDC-JIHMKJMMSA-N 0 0 654.723 7.903 1 5 KKBFRN CN1CCN([C@@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 ZINC000028637978 561941958 /nfs/dbraw/zinc/94/19/58/561941958.db2.gz DUAAIGCHPGNKKS-SJKIBPRWSA-N 0 0 669.738 6.665 1 5 KKBFRN Nn1c(=O)c2c3cc(Cl)ccc3nc(-c3ccc(Br)cc3)c2nc1-c1ccc(Cl)cc1 ZINC000028708406 561950437 /nfs/dbraw/zinc/95/04/37/561950437.db2.gz YICKKBVDXPZQRM-UHFFFAOYSA-N 0 0 512.194 6.062 1 5 KKBFRN CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@]2(OCC)c1ccc(C)cc1 ZINC000028654264 561946250 /nfs/dbraw/zinc/94/62/50/561946250.db2.gz TVSWOSIKELBANT-VSGBNLITSA-N 0 0 620.511 7.114 1 5 KKBFRN CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@@]2(OCC)c1ccccc1Cl ZINC000028654243 561946254 /nfs/dbraw/zinc/94/62/54/561946254.db2.gz AGRBOTVGSWTHSF-RRPNLBNLSA-N 0 0 640.929 7.459 1 5 KKBFRN CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@@]2(OCC)c1ccc(Cl)cc1 ZINC000028654230 561946278 /nfs/dbraw/zinc/94/62/78/561946278.db2.gz VSZYKQUIMOZYPE-RRPNLBNLSA-N 0 0 640.929 7.459 1 5 KKBFRN CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1ccccc1O[C@@]2(OCC)c1ccc(OC)cc1 ZINC000028654220 561946285 /nfs/dbraw/zinc/94/62/85/561946285.db2.gz ZJFXFHQQKHRIAW-UIOOFZCWSA-N 0 0 542.013 6.144 1 5 KKBFRN CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@@]2(OCC)c1ccc(OC)cc1 ZINC000028654274 561946288 /nfs/dbraw/zinc/94/62/88/561946288.db2.gz CSFRTUCDLGCBRB-NSOVKSMOSA-N 0 0 636.510 6.815 1 5 KKBFRN CC(C)OCc1ccc2c(c1)c1c3c(c4c5cc(Br)ccc5n5c4c1n2C[C@H](CO)C5)C(=O)NC3 ZINC000028819546 561965583 /nfs/dbraw/zinc/96/55/83/561965583.db2.gz ZMGWQVOSGNDWNU-INIZCTEOSA-N 0 0 532.438 5.455 1 5 KKBFRN Fc1cccc(-c2c3ccc(n3)c(-c3cccc(F)c3)c3ccc([nH]3)c(-c3cccc(F)c3)c3ccc([nH]3)c(-c3cccc(F)c3)c3ccc2n3)c1 ZINC000029224369 562007857 /nfs/dbraw/zinc/00/78/57/562007857.db2.gz DOEPDUMCRVDMIR-UHFFFAOYSA-N 0 0 686.712 12.094 1 5 KKBFRN CC[C@H](c1ccc(O)cc1)[C@H](CSCCCCCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029398408 562019248 /nfs/dbraw/zinc/01/92/48/562019248.db2.gz ISOYPQOHWTTZMQ-JWQCQUIFSA-N 0 0 550.681 7.225 1 5 KKBFRN COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000038146156 562064865 /nfs/dbraw/zinc/06/48/65/562064865.db2.gz BRMJMCXRTLWEGV-RPLLCQBOSA-N 0 0 527.577 5.247 3 5 KKBFRN CCCn1c2cc(N3CCCCC3)c(Cl)cc2nc1[C@H](C)Nc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1 ZINC000038146618 562065305 /nfs/dbraw/zinc/06/53/05/562065305.db2.gz MQBVKEIFZZSCCJ-INIZCTEOSA-N 0 0 559.523 7.948 3 5 KKBFRN CCCCN(CCCC)C(=O)C[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000038647465 562072164 /nfs/dbraw/zinc/07/21/64/562072164.db2.gz SGPMBCWVUOBUPW-DEOSSOPVSA-N 0 0 514.415 8.171 1 5 KKBFRN C=Cc1c(C)c2cc3nc4c5c6nc(cc7[nH]c(cc1[nH]2)c(C)c7CC)c(C)c6C(=O)[C@]5(O)C(=O)CC[C@H]4[C@@H]3C ZINC000042806507 562089765 /nfs/dbraw/zinc/08/97/65/562089765.db2.gz BYAAWIHEOPCXLJ-MUXARHIRSA-N 0 0 532.644 6.357 1 5 KKBFRN CC(/C=C/C=C(C)/C=C/[C@@H]1C(C)=C[C@](C)(O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C ZINC000070454010 560048834 /nfs/dbraw/zinc/04/88/34/560048834.db2.gz CANBHAKPOREUGC-ZDVNYKKDSA-N 0 0 598.912 10.005 1 5 biogenic,in-vitro KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H]1C(C)=C[C@](C)(O)CC1(C)C ZINC000070451042 560048970 /nfs/dbraw/zinc/04/89/70/560048970.db2.gz DABKOMRZDANGIJ-YWJQPSOMSA-N 0 0 582.913 10.793 1 5 biogenic,in-vitro KKBFRN CC(/C=C/C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C)=C\C=C\C=C(C)\C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C ZINC000085489869 560075495 /nfs/dbraw/zinc/07/54/95/560075495.db2.gz ANVAOWXLWRTKGA-URFGPDKMSA-N 0 0 536.888 12.462 1 5 biogenic,in-vitro KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=CCCC1(C)C ZINC000064622167 560078543 /nfs/dbraw/zinc/07/85/43/560078543.db2.gz WGIYGODPCLMGQH-MZWXFFAQSA-N 0 0 536.888 12.628 1 5 biogenic,in-vitro KKBFRN CC(C)=CCc1c(O)c(CCC(C)(C)O)c(O)c2c(=O)c3c4cc(O)c5c(c4oc3oc12)C=CC(C)(C)O5 ZINC000015206037 560229285 /nfs/dbraw/zinc/22/92/85/560229285.db2.gz GNZLRTYZJULUCG-UHFFFAOYSA-N 0 0 520.578 6.206 1 5 biogenic,in-vitro KKBFRN O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 ZINC000043063106 562645234 /nfs/dbraw/zinc/64/52/34/562645234.db2.gz RWOCHYUTZDPIDH-VWLOTQADSA-N 0 0 511.541 6.455 1 5 KKBFRN O=C(Nc1ccc2cc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3nc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000043063820 562645277 /nfs/dbraw/zinc/64/52/77/562645277.db2.gz LYUOXCQTGBRHAY-UHFFFAOYSA-N 0 0 507.462 5.709 1 5 KKBFRN CCc1c(C)c2[nH]c1cc1nc(cc3[nH]c4c(c3C)CCc4c3nc(c2C=O)[C@@H](C)[C@@H]3CCC(=O)OC)C(=O)[C@]1(C)CC ZINC000043300247 562647386 /nfs/dbraw/zinc/64/73/86/562647386.db2.gz NQAAXOVIODRHMY-DOLDHQSHSA-N 0 0 580.729 6.796 1 5 KKBFRN COc1cc2c3c(c(-c4c5ccccc5c5c6c(cc7c5c4NCC7)OCO6)c4ccccc4c3c1OC)NCC2 ZINC000044304977 562653289 /nfs/dbraw/zinc/65/32/89/562653289.db2.gz RUQINKCOJMAFCG-UHFFFAOYSA-N 0 0 540.619 7.648 1 5 KKBFRN COc1ccc(F)cc1-c1ccccc1CNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F ZINC000045202369 562659163 /nfs/dbraw/zinc/65/91/63/562659163.db2.gz MHESCAVMKWONJE-UHFFFAOYSA-N 0 0 514.435 5.544 1 5 KKBFRN Cc1ccc(S(=O)(=O)Cc2nc3ccc([N+](=O)[O-])cc3c(Nc3cccc(Br)c3)n2)cc1 ZINC000045283401 562660027 /nfs/dbraw/zinc/66/00/27/562660027.db2.gz XVGLOTKPAKYRSK-UHFFFAOYSA-N 0 0 513.373 5.326 1 5 KKBFRN COc1cc2ncc3c(N)nc(-c4cncc(Nc5ccccc5Nc5ccccc5)c4)cc3c2cc1OC ZINC000045320566 562661035 /nfs/dbraw/zinc/66/10/35/562661035.db2.gz HFTDPUFJJWAGSQ-UHFFFAOYSA-N 0 0 514.589 6.932 1 5 KKBFRN O=[N+]([O-])c1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000049036615 562663637 /nfs/dbraw/zinc/66/36/37/562663637.db2.gz HRQJATCDFATICV-UHFFFAOYSA-N 0 0 504.300 6.471 1 5 KKBFRN O=C(c1sc2ccccc2c1Cl)n1nc(-c2ccc([N+](=O)[O-])s2)cc1-c1ccc(Cl)cc1 ZINC000049050874 562663792 /nfs/dbraw/zinc/66/37/92/562663792.db2.gz NBIZWPIOTIYATB-UHFFFAOYSA-N 0 0 500.388 7.397 1 5 KKBFRN O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@H](O)Cn3ccc(-c4ccc(C(F)(F)F)cc4)n3)c(Cc3ccccc3)cc2c1 ZINC000049639418 562667748 /nfs/dbraw/zinc/66/77/48/562667748.db2.gz ZQCGPYAUIFUDIA-WJOKGBTCSA-N 0 0 628.582 8.281 1 5 KKBFRN O=c1c2cc(Br)ccc2nc2c3c(-c4ccc([N+](=O)[O-])cc4)cc(-c4ccc([N+](=O)[O-])cc4)nc3ncn12 ZINC000049766717 562677196 /nfs/dbraw/zinc/67/71/96/562677196.db2.gz ZFLOTSWDPVXMBO-UHFFFAOYSA-N 0 0 569.331 5.704 1 5 KKBFRN O=c1c2cc(Br)cc(Br)c2nc2c3c(-c4ccc([N+](=O)[O-])cc4)cc(-c4ccc([N+](=O)[O-])cc4)nc3ncn12 ZINC000049767030 562677341 /nfs/dbraw/zinc/67/73/41/562677341.db2.gz FEBZDCBKEUAYJN-UHFFFAOYSA-N 0 0 648.227 6.466 1 5 KKBFRN O=C1c2cccc3cccc(c32)C(=O)N1c1ccc(-c2c3ccccc3c(-c3ccc(N4C(=O)c5cccc6cccc(c65)C4=O)cc3)c3ccccc32)cc1 ZINC000049767272 562677506 /nfs/dbraw/zinc/67/75/06/562677506.db2.gz UGYJBLYGVCZGQZ-UHFFFAOYSA-N 0 0 720.784 11.235 1 5 KKBFRN O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccc(Cl)cc1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2 ZINC000049881907 562691238 /nfs/dbraw/zinc/69/12/38/562691238.db2.gz SOYNQLJBHLNMLB-LJQANCHMSA-N 0 0 528.981 6.084 1 5 KKBFRN O=C(Nc1ccccc1)N(C[C@@H]1CCC[C@H](N(Cc2ccccc2)C(=O)c2cccc([N+](=O)[O-])c2)C1)c1cccc(OCCN2CCOCC2)c1 ZINC000049938386 562695229 /nfs/dbraw/zinc/69/52/29/562695229.db2.gz AEZJPJAVMUUMLW-LDNVYYCDSA-N 0 0 691.829 7.246 1 5 KKBFRN CCOC(=O)C1=Cc2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(C)c6CC)c(C)c5CC)c(C)c4CC)[C@H](C)[C@]31CC ZINC000058537885 562698729 /nfs/dbraw/zinc/69/87/29/562698729.db2.gz RISACXCZQWMDFI-QSSUKDSPSA-N 0 0 576.785 8.616 1 5 KKBFRN O=C(NCc1cc(Br)cc(Br)c1OC(=O)c1ccccc1Cl)c1ccccc1[N+](=O)[O-] ZINC000058649815 562701275 /nfs/dbraw/zinc/70/12/75/562701275.db2.gz WKUUVOPOQKZMFY-UHFFFAOYSA-N 0 0 568.605 5.922 1 5 in-vitro KKBFRN O=C(C1CC1)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 ZINC000064539497 562707587 /nfs/dbraw/zinc/70/75/87/562707587.db2.gz UXERPALKOVLZIM-UHFFFAOYSA-N 0 0 619.647 6.832 1 5 KKBFRN CCC(=O)N1CCN(c2ccc(-n3c(=O)c(C)cc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 ZINC000064549530 562708073 /nfs/dbraw/zinc/70/80/73/562708073.db2.gz BTUUFMWSTSOSTK-UHFFFAOYSA-N 0 0 621.663 7.140 1 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc5ccc6cccc7ccc3c5c67)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000064746308 562709116 /nfs/dbraw/zinc/70/91/16/562709116.db2.gz NTMAKYGMVPHOLS-ZDGZTXTGSA-N 0 0 613.666 7.426 1 5 KKBFRN O=C1Nc2ccc([N+](=O)[O-])cc2[C@]12N1CSC[C@H]1[C@H](c1ccc(Br)cc1)[C@]21Cc2ccccc2C1=O ZINC000066058779 562709157 /nfs/dbraw/zinc/70/91/57/562709157.db2.gz VLBCTRAXTACNAL-ZCUSHOGSSA-N 0 0 562.445 5.102 1 5 KKBFRN Cc1ccccc1-c1cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)nn1C[C@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000066128513 562712758 /nfs/dbraw/zinc/71/27/58/562712758.db2.gz LEDKLVVZSNCMOI-HSZRJFAPSA-N 0 0 579.535 5.789 3 5 KKBFRN Cc1ccc(Cn2c3ccc(C(F)(F)F)cc3nc2[C@H](C)Nc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)cc1 ZINC000066129374 562712945 /nfs/dbraw/zinc/71/29/45/562712945.db2.gz SETLSKCTIVDIHS-INIZCTEOSA-N 0 0 572.012 8.270 3 5 KKBFRN O=[N+]([O-])c1ccccc1[C@H]1O[C@@H](c2cc(C(F)(F)F)nc3c2cccc3C(F)(F)F)[C@H]2CCCCN21 ZINC000066259327 562715201 /nfs/dbraw/zinc/71/52/01/562715201.db2.gz HLFINDRDUOPFOH-BVYCBKJFSA-N 0 0 511.422 6.805 1 5 KKBFRN O=c1oc2c(Br)cc(Br)cc2cc1-c1nc2ccccc2c2nc3ccccc3n21 ZINC000066259335 562715228 /nfs/dbraw/zinc/71/52/28/562715228.db2.gz PJOYXBRADKJKEX-UHFFFAOYSA-N 0 0 521.168 6.334 1 5 KKBFRN O=[N+]([O-])c1cccc([C@H]2O[C@@H](c3cc(C(F)(F)F)nc4c3cccc4C(F)(F)F)[C@H]3CCCCN32)c1 ZINC000066259333 562715264 /nfs/dbraw/zinc/71/52/64/562715264.db2.gz JEMBGEPGIXWINA-BVYCBKJFSA-N 0 0 511.422 6.805 1 5 KKBFRN CCCSc1ccc2c3c(C(=O)OCC(=O)OCC(F)(F)C(F)(F)F)c(=O)nc-3c3cccc1c32 ZINC000071281966 562716788 /nfs/dbraw/zinc/71/67/88/562716788.db2.gz JUHFRBMBESYUMH-UHFFFAOYSA-N 0 0 513.440 5.128 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1c4ccc(Br)cc4ccc1n3C)[C@H]1OC(=O)O[C@H]1C(C)(C)O2 ZINC000071342083 562720120 /nfs/dbraw/zinc/72/01/20/562720120.db2.gz CTJFETAHFSXAFL-DHIUTWEWSA-N 0 0 510.340 5.364 1 5 KKBFRN CC(=O)N(C1=NN(C(C)=O)[C@@H](c2cc3cccc(Cl)c3nc2Cl)S1)c1ccc([N+](=O)[O-])cc1 ZINC000072109742 562721693 /nfs/dbraw/zinc/72/16/93/562721693.db2.gz QNPSSOOJGVHWIZ-HXUWFJFHSA-N 0 0 504.355 5.368 1 5 KKBFRN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)c([N+](=O)[O-])c1 ZINC000072118988 562723773 /nfs/dbraw/zinc/72/37/73/562723773.db2.gz PHESLMGPFUTOIG-UHFFFAOYSA-N 0 0 702.671 7.192 1 5 KKBFRN NC(=O)c1ccc(C(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)cc1 ZINC000072119811 562723879 /nfs/dbraw/zinc/72/38/79/562723879.db2.gz WWNKMHYQZLUIEB-UHFFFAOYSA-N 0 0 619.647 6.926 1 5 KKBFRN CN(C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)cc2)c1)C1CCCCC1 ZINC000072119992 562723971 /nfs/dbraw/zinc/72/39/71/562723971.db2.gz COAKMWPEIIYDRQ-UHFFFAOYSA-N 0 0 661.781 5.220 3 5 KKBFRN O=[N+]([O-])c1ccc2nc(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)c(NC3CCCCC3)n2c1 ZINC000072124983 562725158 /nfs/dbraw/zinc/72/51/58/562725158.db2.gz DOEVMZSRBXSXFD-UHFFFAOYSA-N 0 0 548.643 7.812 1 5 KKBFRN O=C1c2cc(Cl)c(Cl)cc2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000072126858 562725488 /nfs/dbraw/zinc/72/54/88/562725488.db2.gz FSTCOGMLBKOPIX-AREMUKBSSA-N 0 0 547.822 6.201 1 5 KKBFRN CCCCCCN(C(=O)CCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@H](C)C(=O)NCCCC ZINC000072128026 562726059 /nfs/dbraw/zinc/72/60/59/562726059.db2.gz ULLWZCPMDSOVEQ-ZORMNXRFSA-N 0 0 663.816 6.172 3 5 KKBFRN Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC(c5ccccc5)=NO4)CC3)c(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)cc1 ZINC000072136826 562728167 /nfs/dbraw/zinc/72/81/67/562728167.db2.gz XSCYIZBDNXAMEY-UHFFFAOYSA-N 0 0 638.124 6.903 3 5 KKBFRN COC(=O)N1C2C[C@@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)C3=C2c2ccccc2[C@@H]1CC(=O)Nc1ccc2cc3ccccc3cc2c1 ZINC000072157047 562730188 /nfs/dbraw/zinc/73/01/88/562730188.db2.gz IIOPJBRIEBXCDT-VEWYBFGQSA-N 0 0 635.720 7.702 1 5 KKBFRN CC1=C(C(=O)OCCc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2C(F)(F)F)C(C(=O)OC(C)C)=C(C)N1 ZINC000073313254 562737958 /nfs/dbraw/zinc/73/79/58/562737958.db2.gz GSEUCWFCVYVUCS-XMMPIXPASA-N 0 0 532.515 5.586 1 5 KKBFRN COc1cc(C[C@H]2CCCC[C@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Br)c(Br)c1OC ZINC000082149023 562739663 /nfs/dbraw/zinc/73/96/63/562739663.db2.gz XRIPWOSGXFVJPA-SJKOYZFVSA-N 0 0 602.232 6.004 1 5 KKBFRN COc1cc(C[C@H]2CCCC[C@@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Br)c(Br)c1OC ZINC000082149013 562739671 /nfs/dbraw/zinc/73/96/71/562739671.db2.gz XRIPWOSGXFVJPA-PXAZEXFGSA-N 0 0 602.232 6.004 1 5 KKBFRN COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCCCCNc1ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c13)C(=O)OC2 ZINC000084707945 562750129 /nfs/dbraw/zinc/75/01/29/562750129.db2.gz JJMMYBRIFVMSPZ-RGVLZGJSSA-N 0 0 642.709 5.950 1 5 KKBFRN COc1cc(/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc(OC)c1OC ZINC000095537529 562754409 /nfs/dbraw/zinc/75/44/09/562754409.db2.gz VSWKUFZPNQWTLX-KCIZRZKISA-N 0 0 754.745 5.708 1 5 KKBFRN CC(C)(C)CC(C)(C)Nc1c(-c2c3ccccc3cc3ccccc32)nc2ccc(Br)cn21 ZINC000095558306 562762423 /nfs/dbraw/zinc/76/24/23/562762423.db2.gz KWXDGOQJSFKEMW-UHFFFAOYSA-N 0 0 500.484 8.697 1 5 KKBFRN O=S(=O)(NCCCNc1c2c3ccccc3nc-2oc2ccc(Br)cc21)c1ccccc1 ZINC000095580552 562771883 /nfs/dbraw/zinc/77/18/83/562771883.db2.gz XDKBWPWUDVOZDS-UHFFFAOYSA-N 0 0 510.413 5.629 1 5 KKBFRN COC(=O)CCCC(=O)Nc1cc2[nH]c(cc2-c2ccccc2)c2cc(-c3ccccc3)c(ccc3[nH]c(cc3-c3ccccc3)c3cc(-c4ccccc4)c1n3)n2 ZINC000095581720 562772290 /nfs/dbraw/zinc/77/22/90/562772290.db2.gz LJMHBDMJJSOCRF-UHFFFAOYSA-N 0 0 757.894 11.820 1 5 KKBFRN COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(N2CCN(C)CC2)cc1Cl ZINC000095584541 562773285 /nfs/dbraw/zinc/77/32/85/562773285.db2.gz YUTCLQRXYAPUDF-UHFFFAOYSA-N 0 0 538.029 5.538 1 5 KKBFRN Oc1ccc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc(s3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2s3)cc1 ZINC000095584857 562773397 /nfs/dbraw/zinc/77/33/97/562773397.db2.gz JOUPJIRPSDQGAQ-UHFFFAOYSA-N 0 0 664.855 12.710 1 5 KKBFRN O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)Nc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1Cl ZINC000095585059 562773474 /nfs/dbraw/zinc/77/34/74/562773474.db2.gz KCNLHZJNUKQXOI-UHFFFAOYSA-N 0 0 554.230 8.376 1 5 KKBFRN CC(C)(C)n1nnnc1[C@H](NCCCCNc1ccnc2cc(Cl)ccc21)c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 ZINC000095590221 562775203 /nfs/dbraw/zinc/77/52/03/562775203.db2.gz NOUMSBJPGVFDGH-PWUYWRBVSA-N 0 0 661.167 5.284 1 5 KKBFRN CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)[C@@H]1CON(C(=S)Nc2ccc([N+](=O)[O-])cc2)[C@@H]14 ZINC000095591020 562775470 /nfs/dbraw/zinc/77/54/70/562775470.db2.gz YAQNELSFUOHFNK-OEUVZEAVSA-N 0 0 555.741 6.500 1 5 KKBFRN CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])c(F)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O ZINC000095591292 562775548 /nfs/dbraw/zinc/77/55/48/562775548.db2.gz KVXVKPRHPZHTTR-HRSZXCBJSA-N 0 0 708.692 5.097 1 5 KKBFRN CCCO[C@H](C)c1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)NCCO)c(CCC(=O)NCCO)c4C)c(C)c3[C@H](C)OCCC ZINC000095608081 562783339 /nfs/dbraw/zinc/78/33/39/562783339.db2.gz UOIUQVPOPUKYOJ-XZWHSSHBSA-N 0 0 769.000 7.161 1 5 KKBFRN O=C(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OC1CCCCC1)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)OC1CCCCC1 ZINC000095609583 562783889 /nfs/dbraw/zinc/78/38/89/562783889.db2.gz RBAIFMWPSHMMFE-WDYNHAJCSA-N 0 0 771.846 5.023 1 5 KKBFRN CCc1c(C)c2cc3nc(cc4[nH]c(c(CC(=O)OC)c5nc(cc1[nH]2)c(C)c5C(=O)OC)c(CCC(=O)OC)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC ZINC000095613276 562786181 /nfs/dbraw/zinc/78/61/81/562786181.db2.gz HRYQLXGDUWLYBO-HQLCZOSHSA-N 0 0 778.859 5.931 1 5 KKBFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(cc(C)c2O1)OCN(Cc1cccc([N+](=O)[O-])c1)C3 ZINC000096906234 562798711 /nfs/dbraw/zinc/79/87/11/562798711.db2.gz CCTHMIGAEFHCAC-JVOKKMTMSA-N 0 0 572.790 9.538 1 5 KKBFRN O=[N+]([O-])c1ccc(C(c2c[nH]c3ccc(I)cc32)c2c[nH]c3ccc(I)cc32)o1 ZINC000096910258 562799915 /nfs/dbraw/zinc/79/99/15/562799915.db2.gz VZYCXPCOCKWVDQ-UHFFFAOYSA-N 0 0 609.161 6.540 1 5 KKBFRN O=Cc1c2ccc(n2)c(-c2cccc(Br)c2)c2ccc(cc3ccc([nH]3)c(-c3cccc(Br)c3)c3ccc1n3)[nH]2 ZINC000096914190 562800760 /nfs/dbraw/zinc/80/07/60/562800760.db2.gz PQBNTEDBTHPOOJ-UHFFFAOYSA-N 0 0 648.358 9.542 1 5 KKBFRN CO[C@H]1[C@@H](N(C)C(=O)OC(C)(C)C)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000101249994 562810044 /nfs/dbraw/zinc/81/00/44/562810044.db2.gz JDZXLEPJWLCESI-XYRIACETSA-N 0 0 566.658 6.002 1 5 KKBFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)N=C(SCc2ccccc2Cl)N1 ZINC000102260796 562813055 /nfs/dbraw/zinc/81/30/55/562813055.db2.gz QQWKTAMMVBMVAV-HSZRJFAPSA-N 0 0 510.978 6.234 1 5 KKBFRN Cc1c2ccccc2c([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2[C@H](C(N)=O)c2ccccc2)c2ccccc12 ZINC000102978027 562813894 /nfs/dbraw/zinc/81/38/94/562813894.db2.gz FBJNMZKOMXNOGE-MBEDZMRZSA-N 0 0 620.503 6.137 1 5 KKBFRN Cn1c2nc3ccccc3c-2c(NCCCNC(=O)Nc2ccccc2)c2cc(Br)ccc21 ZINC000103082727 562814258 /nfs/dbraw/zinc/81/42/58/562814258.db2.gz VXQABJAGBJQJBM-UHFFFAOYSA-N 0 0 502.416 6.218 1 5 KKBFRN O=C(/C=C/c1cccc(Cl)c1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1cc2ccccc2nc1Cl ZINC000103173777 562814968 /nfs/dbraw/zinc/81/49/68/562814968.db2.gz JUXYIFRHTVDEDG-FQKQOIFNSA-N 0 0 519.344 6.382 1 5 KKBFRN COc1ccccc1[C@@H]1CC(c2cc3cc(O)ccc3o2)=NN1C(=O)Cn1c2ccccc2c2nc3ccccc3nc21 ZINC000103209213 562816620 /nfs/dbraw/zinc/81/66/20/562816620.db2.gz VWPKWMJBLKOELF-NDEPHWFRSA-N 0 0 567.605 6.576 1 5 KKBFRN O=C(/C=C/c1ccccc1[N+](=O)[O-])N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1cc2ccccc2nc1Cl ZINC000103215694 562817065 /nfs/dbraw/zinc/81/70/65/562817065.db2.gz FJYCRLACDSBROO-XZXPPUMWSA-N 0 0 529.896 5.637 1 5 KKBFRN Cc1nnsc1C(=O)N(c1ccc(C)c(F)c1)[C@@H](C(=O)NC1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000103218372 562817267 /nfs/dbraw/zinc/81/72/67/562817267.db2.gz PGIZVQRDBPJTKT-JOCHJYFZSA-N 0 0 511.579 5.039 1 5 KKBFRN Cc1nnsc1C(=O)N(c1ccc(C)c(F)c1)[C@H](C(=O)NC1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000103218377 562817268 /nfs/dbraw/zinc/81/72/68/562817268.db2.gz PKQDGQWPRZIMEX-QFIPXVFZSA-N 0 0 511.579 5.039 1 5 KKBFRN O=C1c2ccccc2[C@](OCC2(CO)CC2)(c2ccc(Br)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000142559327 562834204 /nfs/dbraw/zinc/83/42/04/562834204.db2.gz KSZOHBQHYUKXSF-AREMUKBSSA-N 0 0 523.383 5.004 1 5 KKBFRN O=c1c2ccccc2nc(-c2ccccc2Cl)n1CCc1ccc2nc(-c3ccccc3Cl)n(-c3c(Cl)cc([N+](=O)[O-])cc3Cl)c(=O)c2c1 ZINC000150584044 562845687 /nfs/dbraw/zinc/84/56/87/562845687.db2.gz SZHQTPLLMBXIFO-UHFFFAOYSA-N 0 0 729.407 9.194 1 5 KKBFRN Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(C(=O)NN3C(=O)/C(=C/c4cccc([N+](=O)[O-])c4)S[C@H]3c3ccc(O)cc3)cc2)cc1 ZINC000150585991 562845815 /nfs/dbraw/zinc/84/58/15/562845815.db2.gz DBBZDCLWUNQFFT-RSMKXLQPSA-N 0 0 681.730 6.935 1 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@H](OCc3ccccc3OS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]3COC(=O)[C@@]32Cl)OCO4)cc(OC)c1OC ZINC000150588595 562846026 /nfs/dbraw/zinc/84/60/26/562846026.db2.gz XXYOTDROGUSUCC-UXLTUWBVSA-N 0 0 774.584 6.324 1 5 KKBFRN 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O=C(c1ccc2oc3ccc(C(=O)N(C4CCCCC4)C4CCCCC4)cc3c(=O)c2c1)N(C1CCCCC1)C1CCCCC1 ZINC000169315480 562855802 /nfs/dbraw/zinc/85/58/02/562855802.db2.gz OCKWPBFWZJCVLZ-UHFFFAOYSA-N 0 0 610.839 9.161 1 5 KKBFRN CC(=O)CC(C)(C)NC(=O)/C=C/c1c2ccccc2c(/C=C/C(=O)NC(C)(C)CC(C)=O)c2ccccc12 ZINC000169321724 562856739 /nfs/dbraw/zinc/85/67/39/562856739.db2.gz PHSHOYHNVZFKNF-YTEMWHBBSA-N 0 0 512.650 5.767 1 5 KKBFRN COc1cc(OC)c([C@H](c2ccccc2)c2c(O)c(OC)c3oc4c(OC)c(O)c(OC)c(O)c4c(=O)c3c2O)cc1OC ZINC000169352647 562863150 /nfs/dbraw/zinc/86/31/50/562863150.db2.gz XGAYLDREIKFQSU-IBGZPJMESA-N 0 0 606.580 5.000 1 5 KKBFRN CCOC(=O)C1=Cc2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(CC)c6CC)c(CC)c5CC)c(CC)c4CC)[C@@H](CC)[C@@]31CC ZINC000169358247 562863982 /nfs/dbraw/zinc/86/39/82/562863982.db2.gz KZRLWZDZXYKABK-MHBRKDDOSA-N 0 0 632.893 9.769 1 5 KKBFRN CC(C)C[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)CC(C)C ZINC000169359512 562864068 /nfs/dbraw/zinc/86/40/68/562864068.db2.gz LMBKWJKGISNKRQ-XHZCKAMJSA-N 0 0 775.878 5.227 1 5 KKBFRN O=C1c2ccccc2[C@@](O[C@H]2CCC[C@@H](O)CCC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000169699787 562867605 /nfs/dbraw/zinc/86/76/05/562867605.db2.gz PLMKMNORAQBERX-QEMZJVQQSA-N 0 0 521.013 6.206 1 5 KKBFRN C[Si](C)(C)c1ccc(-c2c3ccc(-c4cc(Br)cc(Br)c4)nc3nc3nc(-c4cc(Br)cc(Br)c4)ccc32)cc1 ZINC000195514086 562872080 /nfs/dbraw/zinc/87/20/80/562872080.db2.gz FGVVIYYLAPLBHV-UHFFFAOYSA-N 0 0 797.259 10.774 1 5 KKBFRN CCC[C@@H](CC)OC(=O)[C@H](CCC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O[C@@H](CC)CCC)NC(=O)OCc1ccccc1 ZINC000195882977 562872399 /nfs/dbraw/zinc/87/23/99/562872399.db2.gz XRUFIMADJGLPLH-CRNKYVSFSA-N 0 0 775.878 5.515 1 5 KKBFRN C[C@@H](c1ccccc1-c1ccc(Cl)cc1)[NH+]1CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3ccccc3Cl)c2)CC1 ZINC000203962459 562874224 /nfs/dbraw/zinc/87/42/24/562874224.db2.gz SREBAAOBARFNMD-LJAQVGFWSA-N 0 0 844.818 9.201 1 5 KKBFRN COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCCCCn1ccnc1[N+](=O)[O-] ZINC000299825062 562883453 /nfs/dbraw/zinc/88/34/53/562883453.db2.gz VLAQSKWPNCIIML-UHFFFAOYSA-N 0 0 621.069 7.498 1 5 KKBFRN COc1cc2c(cc1OCCCCn1ccnc1[N+](=O)[O-])ncnc2Nc1cccc(Br)c1 ZINC000299826220 562883799 /nfs/dbraw/zinc/88/37/99/562883799.db2.gz ZLXQHXUNKDKVQJ-UHFFFAOYSA-N 0 0 513.352 5.108 1 5 KKBFRN COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c[nH]c4ccc(C)cc34)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000299830731 562885348 /nfs/dbraw/zinc/88/53/48/562885348.db2.gz PIZUWTWFZXUFDP-QUNTYYFUSA-N 0 0 548.624 5.025 1 5 KKBFRN CC1(C)CC[C@]2(C(=O)OCc3ccccc3[N+](=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)[C@@H](O)[C@H](O)[C@@]34C)[C@@H]2C1 ZINC000299859894 562892821 /nfs/dbraw/zinc/89/28/21/562892821.db2.gz IMIXYKGLMUDETI-ACSBKDLISA-N 0 0 623.831 6.742 1 5 KKBFRN COc1cc2cccnc2c(N[C@@H](C)CCCNc2nc(C)c(C(=O)OC(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)c1 ZINC000473112556 562898679 /nfs/dbraw/zinc/89/86/79/562898679.db2.gz FIQRCPXERNVYRR-IBGZPJMESA-N 0 0 558.639 5.597 1 5 KKBFRN O=[N+]([O-])c1ccc(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2cn(-c3ccccc3)nc2-c2ccc(Cl)c(Cl)c2)cc1 ZINC000473122113 562899477 /nfs/dbraw/zinc/89/94/77/562899477.db2.gz IQZNSAONJGCVBF-GDLZYMKVSA-N 0 0 588.882 8.763 1 5 KKBFRN COc1ccc([N+](=O)[O-])c(C(=O)N(CCc2ccc(OC)c(OC)c2)[C@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)c1 ZINC000653699603 562907250 /nfs/dbraw/zinc/90/72/50/562907250.db2.gz KTCYOHGOMNAEBY-PMERELPUSA-N 0 0 620.659 5.404 1 5 KKBFRN CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1C ZINC000653727936 562909263 /nfs/dbraw/zinc/90/92/63/562909263.db2.gz QLCXWGMCCFOVNZ-UHFFFAOYSA-N 0 0 579.539 6.310 1 5 KKBFRN Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnc(Nc2ccc(C)c([N+](=O)[O-])c2)nc1N(C)C ZINC000653727948 562909282 /nfs/dbraw/zinc/90/92/82/562909282.db2.gz XGGZGPUHUFLDEN-UHFFFAOYSA-N 0 0 593.566 6.335 1 5 KKBFRN CC1(C)CC[C@]2(C(=O)OCc3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000653739287 562910119 /nfs/dbraw/zinc/91/01/19/562910119.db2.gz UBCULVQLEWSNSJ-FQBGPNSXSA-N 0 0 688.910 7.413 1 5 KKBFRN CCOC(=O)C1C(Nc2ccccc2)=C[C@H](c2ccc(Br)cc2)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000653793855 562912842 /nfs/dbraw/zinc/91/28/42/562912842.db2.gz GDZFFEYPLGBCSG-VEEOACQBSA-N 0 0 598.497 7.979 1 5 KKBFRN CCOC(=O)C1C(Nc2ccccc2)=C[C@@H](c2ccc(Br)cc2)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000653793853 562912856 /nfs/dbraw/zinc/91/28/56/562912856.db2.gz GDZFFEYPLGBCSG-IGYGKHONSA-N 0 0 598.497 7.979 1 5 KKBFRN Cc1c(OCC(=O)N2C[C@H](C)C[C@H](C)C2)ccc2c(=O)c3ccc(OCC(=O)N4C[C@@H](C)C[C@H](C)C4)cc3oc12 ZINC000653813336 562913940 /nfs/dbraw/zinc/91/39/40/562913940.db2.gz RGSANPLVJWQEBP-MYGLTJDJSA-N 0 0 548.680 5.021 1 5 KKBFRN Cc1c(OCC(=O)N[C@@H]2CCCC[C@@H]2C)ccc2c(=O)c3ccc(OCC(=O)N[C@H]4CCCC[C@@H]4C)cc3oc12 ZINC000653837774 562914739 /nfs/dbraw/zinc/91/47/39/562914739.db2.gz AFAUQZHYDHLWHR-WJQBNGMASA-N 0 0 548.680 5.402 1 5 KKBFRN Cc1c(OCC(=O)N[C@@H]2CCCC[C@@H]2C)ccc2c(=O)c3ccc(OCC(=O)N[C@@H]4CCCC[C@@H]4C)cc3oc12 ZINC000653837768 562914765 /nfs/dbraw/zinc/91/47/65/562914765.db2.gz AFAUQZHYDHLWHR-JZKJUIAGSA-N 0 0 548.680 5.402 1 5 KKBFRN Cc1c(OCC(=O)N2[C@H](C)CCC[C@@H]2C)ccc2c(=O)c3ccc(OCC(=O)N4[C@H](C)CCC[C@@H]4C)cc3oc12 ZINC000653840631 562914848 /nfs/dbraw/zinc/91/48/48/562914848.db2.gz OIFGQRIJDDVOFC-COPRSSIGSA-N 0 0 548.680 5.591 1 5 KKBFRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)Cn5cc(CNc6cccc([N+](=O)[O-])c6)nn5)CC[C@@]43C)[C@@H]1CCC2=O ZINC000653895476 562917362 /nfs/dbraw/zinc/91/73/62/562917362.db2.gz YNHDWNINCFBZGF-SUAVODKESA-N 0 0 547.656 5.242 1 5 KKBFRN CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000040165295 571759696 /nfs/dbraw/zinc/75/96/96/571759696.db2.gz BIEOSECQPGGZMF-NAIWXXGBSA-O 0 0 570.728 6.432 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(\C)CCC1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)CCC1=C(C)C[C@@H](O)CC1(C)C ZINC000086007181 571793410 /nfs/dbraw/zinc/79/34/10/571793410.db2.gz DCNLLBVWQNTIMR-COPPEWALSA-N 0 0 572.918 10.995 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](O)[C@@](C)(O)CCC=C(C)C ZINC000040164403 574410952 /nfs/dbraw/zinc/41/09/52/574410952.db2.gz BMVRDJXDSMPZGO-FFSYTKQZSA-N 0 0 570.902 11.104 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C=C(\C)CC[C@@H]1OC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C ZINC000085673600 574411229 /nfs/dbraw/zinc/41/12/29/574411229.db2.gz SELMQMFULRQVFS-WIQPFMIRSA-N 0 0 552.887 11.983 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(\C)[C@@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1 ZINC000085744632 574411332 /nfs/dbraw/zinc/41/13/32/574411332.db2.gz YLUSVJDFTAATNS-YNJMRMQBSA-N 0 0 600.884 8.970 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/[C@]12O[C@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O ZINC000100772047 574411875 /nfs/dbraw/zinc/41/18/75/574411875.db2.gz VIOJJXRZEGPFSJ-CHUYWBBRSA-N 0 0 618.899 7.924 1 5 endogenous,in-man KKBFRN CC(/C=C/[C@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O)=C\C=C/C(C)=C/C=C/C=C(C)\C=C/C=C(C)\C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000100778241 574412171 /nfs/dbraw/zinc/41/21/71/574412171.db2.gz DJOWTWWHMWQATC-NFCZSSNKSA-N 0 0 602.900 8.713 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/[C@@H]1C(C)=CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2[C@@](C)(CCCC2(C)C)O1 ZINC000261497994 574413017 /nfs/dbraw/zinc/41/30/17/574413017.db2.gz QWVMSYBGKWZIIE-NQYPVKDGSA-N 0 0 552.887 11.673 1 5 endogenous,in-man KKBFRN CCCCCC[C@H]1C[C@@H]1CCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000015261741 717111195 /nfs/dbraw/zinc/11/11/95/717111195.db2.gz JMNXFZCXVGEDAC-KKUQBAQOSA-O 0 0 536.711 5.848 1 5 KKBFRN CCCCC/C=C/C/C=C/CCCCCCC[C@H]1OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)O1 ZINC000028759554 717115839 /nfs/dbraw/zinc/11/58/39/717115839.db2.gz RIGYYDBUJVIUEP-MKJQKWBQSA-O 0 0 504.669 6.381 1 5 KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000049952404 717130644 /nfs/dbraw/zinc/13/06/44/717130644.db2.gz DIXAJGKTCWDVQY-TUQLLQEQSA-O 0 0 672.864 8.267 1 5 KKBFRN COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3 ZINC000085835862 717137256 /nfs/dbraw/zinc/13/72/56/717137256.db2.gz ZRHORSYKIXQIHX-HHELAGNQSA-N 0 0 668.787 7.184 1 5 KKBFRN CO[C@@H](CCOCCCCCCCCCCCCc1cccc([125I])c1)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000150623193 717154253 /nfs/dbraw/zinc/15/42/53/717154253.db2.gz OSMOSINLZUBKNG-UHXLXNSISA-O 0 0 654.604 6.996 1 5 KKBFRN CC(/C=C/C=C(\C)[C@H]1C=C2[C@@](C)(C[C@@H](O)CC2(C)C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1 ZINC000087515158 291900029 /nfs/dbraw/zinc/90/00/29/291900029.db2.gz YLUSVJDFTAATNS-KRNYIBEKSA-N 0 0 600.884 8.970 1 5 biogenic,in-vitro KKBFRN CC(/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C ZINC000070450819 291900033 /nfs/dbraw/zinc/90/00/33/291900033.db2.gz SZCBXWMUOPQSOX-SIKNQRJISA-N 0 0 600.884 8.970 1 5 biogenic,in-vitro KKBFRN CC(/C=C/C=C(C)/C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C/C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C ZINC000085542414 291916302 /nfs/dbraw/zinc/91/63/02/291916302.db2.gz JKQXZKUSFCKOGQ-XCDZWMKNSA-N 0 0 568.886 10.547 1 5 biogenic,in-vitro KKBFRN CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C/[C@H]1C(C)=C[C@@H](O)CC1(C)C ZINC000085540113 291917108 /nfs/dbraw/zinc/91/71/08/291917108.db2.gz DYUUPIKEWLHQGQ-PLROSUNBSA-N 0 0 584.885 9.615 1 5 biogenic,in-vitro KKBFRN CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C)=C\C=C\C=C(C)/C=C/C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C ZINC000095913371 291917429 /nfs/dbraw/zinc/91/74/29/291917429.db2.gz DYUUPIKEWLHQGQ-SFEFTFMESA-N 0 0 584.885 9.615 1 5 biogenic,in-vitro KKBFRN Cc1cc(CS(=O)(=O)/C=C/c2ccccc2[N+](=O)[O-])c(CS(=O)(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1C ZINC000001622497 561677831 /nfs/dbraw/zinc/67/78/31/561677831.db2.gz QZEQMFAYAIAGRB-PHEQNACWSA-N 0 0 556.618 5.291 1 5 KKBFRN CC(C)(C)c1ccccc1-n1c2ccc3c4c2c(ccc4c(=O)n(-c2ccccc2C(C)(C)C)c3=O)c1=O ZINC000001653395 561678651 /nfs/dbraw/zinc/67/86/51/561678651.db2.gz NCICBBPVHVNRCC-UHFFFAOYSA-N 0 0 502.614 6.279 1 5 KKBFRN CCOC(=O)Nc1ccc2c3ccccc3nc(CCCCCCc3nc4ccccc4c4ccc(NC(=O)OCC)cc34)c2c1 ZINC000005741802 561698021 /nfs/dbraw/zinc/69/80/21/561698021.db2.gz CADACECZEDSKRC-UHFFFAOYSA-N 0 0 614.746 9.572 1 5 KKBFRN CC(C)C[C@H](NC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1)Cc1ccccc1)C(=O)Nc1ccccc1 ZINC000005837613 561699083 /nfs/dbraw/zinc/69/90/83/561699083.db2.gz GOCMQBVTHPTLRD-NVQXNPDNSA-N 0 0 505.640 5.715 1 5 KKBFRN O=C(NCCCCCCNc1ccc([N+](=O)[O-])c2nonc21)C(=O)c1c2ccccc2[nH]c1-c1ccc(F)cc1 ZINC000014977742 561752472 /nfs/dbraw/zinc/75/24/72/561752472.db2.gz ZJYUNUBZTZJVIS-UHFFFAOYSA-N 0 0 544.543 5.390 1 5 KKBFRN C=C1[NH2+]C(=C)C(C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])OC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000026189044 561773190 /nfs/dbraw/zinc/77/31/90/561773190.db2.gz YTYFONCKNDOXFI-RNGNHYPCSA-N 0 0 646.609 5.769 1 5 KKBFRN CCOC(=O)C1=C(C)NC(=O)N(C(=O)OCC(c2ccccc2)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000026472990 561790735 /nfs/dbraw/zinc/79/07/35/561790735.db2.gz ICSFHWOSCPAQNN-AREMUKBSSA-N 0 0 529.549 5.467 1 5 KKBFRN COc1cc(C)cc2c(-c3cccc([N+](=O)[O-])c3)cc(-c3cc(-c4cccc([N+](=O)[O-])c4)c4cc(C)cc(OC)c4c3O)c(O)c12 ZINC000026651409 561808495 /nfs/dbraw/zinc/80/84/95/561808495.db2.gz UUIPGCTUCDDMJN-UHFFFAOYSA-N 0 0 616.626 8.856 1 5 KKBFRN Cc1cc([N+](=O)[O-])ccc1NC(=O)N[C@]1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1 ZINC000026820383 561820979 /nfs/dbraw/zinc/82/09/79/561820979.db2.gz HBAZYEVCASKUKH-MGBGTMOVSA-N 0 0 580.689 5.847 1 5 KKBFRN CO[C@H](COCCCCCCCCCCCCc1cccc(I)c1)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000026847087 561826628 /nfs/dbraw/zinc/82/66/28/561826628.db2.gz ZSEKDUVBISKQAJ-HHHXNRCGSA-O 0 0 642.576 6.606 1 5 KKBFRN CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@H]1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000026939668 561827979 /nfs/dbraw/zinc/82/79/79/561827979.db2.gz BJLLFVBHTSMSOU-AOYPEHQESA-N 0 0 598.487 5.284 1 5 KKBFRN CCOC(CCN1c2cc3cc(OC)c(OCc4ccccc4)c(OC)c3c3cc(OC)cc(c23)C1=O)OCC ZINC000027103985 561839570 /nfs/dbraw/zinc/83/95/70/561839570.db2.gz NBJAJKARBCGHGT-UHFFFAOYSA-N 0 0 545.632 6.347 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccc(F)cc2)c(C(=O)c2ccccc2)c1 ZINC000027191497 561843522 /nfs/dbraw/zinc/84/35/22/561843522.db2.gz QNARLTJOILERBF-KNTRCKAVSA-N 0 0 589.579 7.058 1 5 KKBFRN O=C(c1ccc(CC[C@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCCC2=O)cc1)N1CCCC1 ZINC000027327960 561854088 /nfs/dbraw/zinc/85/40/88/561854088.db2.gz OIQHRVDVWJFKNA-MUUNZHRXSA-N 0 0 555.631 5.417 1 5 KKBFRN Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc([N+](=O)[O-])c4)c3Cl)cccn2c1Br ZINC000027328295 561854199 /nfs/dbraw/zinc/85/41/99/561854199.db2.gz OXLIZDVUEZNPRG-UHFFFAOYSA-N 0 0 636.290 5.984 1 5 KKBFRN COC[C@@H]1C[C@H](COC)[C@@H]2n3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)[C@H]1N2Cc1ccccc1)C(=O)NC5=O ZINC000027553991 561868819 /nfs/dbraw/zinc/86/88/19/561868819.db2.gz PXQOOUNOEKBFMN-VYKAOAGRSA-N 0 0 584.676 6.228 1 5 KKBFRN COC(=O)c1c(Br)c(OC)cc(O)c1CSC[C@H](Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C1=NOCCO1 ZINC000027706170 561878850 /nfs/dbraw/zinc/87/88/50/561878850.db2.gz MRGBDARDZKENAD-KRWDZBQOSA-N 0 0 639.506 5.056 1 5 KKBFRN O=[N+]([O-])c1cc2c(cc1Cl)nccc2NCCCCNc1ccnc2cc(Cl)c([N+](=O)[O-])cc21 ZINC000027732400 561881378 /nfs/dbraw/zinc/88/13/78/561881378.db2.gz KOQHBLFTWJOHCN-UHFFFAOYSA-N 0 0 501.330 6.210 1 5 KKBFRN O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCc2c3ccccc3sc2[C@@H]1c1ccc2c(c1)OCO2 ZINC000027863137 561887277 /nfs/dbraw/zinc/88/72/77/561887277.db2.gz VGWWDQBGAJLUIB-MHZLTWQESA-N 0 0 524.554 6.586 1 5 KKBFRN CCC(=O)N[C@H](C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(C)C ZINC000028473779 561927476 /nfs/dbraw/zinc/92/74/76/561927476.db2.gz JZTLGBOWNLALGA-ZNFSXRAMSA-N 0 0 587.117 5.087 1 5 KKBFRN CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCc3ccccc3)c21 ZINC000028524006 561930582 /nfs/dbraw/zinc/93/05/82/561930582.db2.gz PNRGOLOYMDDKGU-UHFFFAOYSA-N 0 0 604.733 6.505 1 5 KKBFRN COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1Cc1ccccc1 ZINC000028524038 561930622 /nfs/dbraw/zinc/93/06/22/561930622.db2.gz WOUWDEDSFHKJAE-UHFFFAOYSA-N 0 0 519.627 6.214 1 5 KKBFRN CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCc3cccnc3)c21 ZINC000028525378 561931255 /nfs/dbraw/zinc/93/12/55/561931255.db2.gz FXLPENMGAQYENY-UHFFFAOYSA-N 0 0 619.748 5.943 1 5 KKBFRN CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1ccccc1O[C@@]2(OCC)c1ccc(Cl)cc1 ZINC000028654206 561946276 /nfs/dbraw/zinc/94/62/76/561946276.db2.gz ZPMOAAXFBGMSIP-DQEYMECFSA-N 0 0 546.432 6.789 1 5 KKBFRN CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@]2(OCC)c1cc2c(cc1Cl)OCO2 ZINC000028654306 561946339 /nfs/dbraw/zinc/94/63/39/561946339.db2.gz VDQGBPUAHSEYJS-SXOMAYOGSA-N 0 0 604.468 6.826 1 5 KKBFRN C[N+](C)(C)[C@@H]1CCCC[C@@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3 ZINC000028712529 561953011 /nfs/dbraw/zinc/95/30/11/561953011.db2.gz FEEZDQROQYKQDT-OJZDEAONSA-O 0 0 524.747 8.031 1 5 KKBFRN C[N+]1(CCO[P@@](=O)([O-])OCCCCCC2CCCCCCCCCCCCCC2)CCCCC1 ZINC000029133993 562003772 /nfs/dbraw/zinc/00/37/72/562003772.db2.gz BRIUTWFHOXDQNM-UHFFFAOYSA-O 0 0 502.741 8.402 1 5 KKBFRN C[N+](C)(C)[C@@H]1CCC[C@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3 ZINC000029134460 562004066 /nfs/dbraw/zinc/00/40/66/562004066.db2.gz XHDNROSBCNATKW-TYUNYHFFSA-O 0 0 510.720 7.641 1 5 KKBFRN CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)c(CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 ZINC000029401201 562019739 /nfs/dbraw/zinc/01/97/39/562019739.db2.gz FJSQSYFVZJVZQW-GOTSBHOMSA-N 0 0 502.567 5.922 1 5 KKBFRN CCOC(=O)C1=CC[C@@H](c2ccc([N+](=O)[O-])cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 ZINC000034131621 562038250 /nfs/dbraw/zinc/03/82/50/562038250.db2.gz APPJQGUIWLZPCE-UIOOFZCWSA-N 0 0 506.580 5.270 3 5 KKBFRN CCCCCC[C@@H]1C[C@@H]1CCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000034178168 562038355 /nfs/dbraw/zinc/03/83/55/562038355.db2.gz JMNXFZCXVGEDAC-ZNZIZOMTSA-O 0 0 536.711 5.848 1 5 KKBFRN COC(=O)c1c(-c2cccc([N+](=O)[O-])c2)c(-c2cccc([N+](=O)[O-])c2)c2n1CCc1cc(O)c(OC)cc1-2 ZINC000035923258 562045783 /nfs/dbraw/zinc/04/57/83/562045783.db2.gz IKMBOCNISYYWLA-UHFFFAOYSA-N 0 0 515.478 5.362 1 5 KKBFRN CC(C)C(=O)N(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000036189690 562050990 /nfs/dbraw/zinc/05/09/90/562050990.db2.gz LKNFDSRIORPFMJ-NBEIEPDNSA-N 0 0 563.661 6.835 1 5 KKBFRN Cc1ccc(CNC(=O)c2cc(-c3ccccc3C)n(C[C@H]3CC(c4cccc([N+](=O)[O-])c4)=NO3)n2)cc1 ZINC000036387281 562060244 /nfs/dbraw/zinc/06/02/44/562060244.db2.gz NKEHZHSULSHWKU-XMMPIXPASA-N 0 0 509.566 5.198 3 5 KKBFRN NC(=O)C[C@H](NC(=O)c1cccc(Br)c1)c1ccc(NC2CCCCCCCCCCC2)c([N+](=O)[O-])c1 ZINC000038146257 562065066 /nfs/dbraw/zinc/06/50/66/562065066.db2.gz ZSXXZCVGVUKEKX-VWLOTQADSA-N 0 0 573.532 6.789 3 5 KKBFRN CCCn1c2cc(N3CCCCC3)c(Cl)cc2nc1[C@@H](C)Nc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1 ZINC000038146616 562065300 /nfs/dbraw/zinc/06/53/00/562065300.db2.gz MQBVKEIFZZSCCJ-MRXNPFEDSA-N 0 0 559.523 7.948 3 5 KKBFRN COc1ccc2c(c1)[C@H](c1ccccc1Cl)c1cc(Cl)ccc1N(C(=O)c1ccc([N+](=O)[O-])cc1)C2 ZINC000040877615 562082283 /nfs/dbraw/zinc/08/22/83/562082283.db2.gz DKTHWLKLEZULMH-MHZLTWQESA-N 0 0 519.384 7.251 1 5 KKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1)C(C)(C)O2 ZINC000042804846 562088946 /nfs/dbraw/zinc/08/89/46/562088946.db2.gz TVEYQJKOTANXQF-LOCOZNLXSA-N 0 0 570.041 6.337 1 5 KKBFRN CC(/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C ZINC000095913367 560056827 /nfs/dbraw/zinc/05/68/27/560056827.db2.gz DYUUPIKEWLHQGQ-KWRMDMRXSA-N 0 0 584.885 9.615 1 5 biogenic,in-vitro KKBFRN O=[N+]([O-])c1ccc2[nH]cc(C(c3c[nH]c4ccc([N+](=O)[O-])cc43)c3cn(-c4ccccc4)nc3-c3ccccc3)c2c1 ZINC000044032143 562651747 /nfs/dbraw/zinc/65/17/47/562651747.db2.gz YEYRESDUWUDTDR-UHFFFAOYSA-N 0 0 554.566 7.499 1 5 KKBFRN O=C(Nc1ccc(Oc2cccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000044281529 562653143 /nfs/dbraw/zinc/65/31/43/562653143.db2.gz XWRGKAHXZYJKBQ-UHFFFAOYSA-N 0 0 588.445 5.616 1 5 KKBFRN O=C(NCC1CCC(C(=O)N[C@H]2CCCc3ccccc32)CC1)c1ccc(O)c(-c2cccc([N+](=O)[O-])c2)c1 ZINC000045338334 562661497 /nfs/dbraw/zinc/66/14/97/562661497.db2.gz ARNPYBTYJIETML-FEPYILBSSA-N 0 0 527.621 5.697 1 5 KKBFRN COc1ccc(-c2cc(-c3ccccc3)nc3ncn4c(=O)c5cc(Br)ccc5nc4c23)cc1 ZINC000045340371 562661561 /nfs/dbraw/zinc/66/15/61/562661561.db2.gz GZLQYTGGAHHGRW-UHFFFAOYSA-N 0 0 509.363 5.896 1 5 KKBFRN CC1(CN2C(=O)S/C(=C\c3ccc([N-]S(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)C2=O)CCCCC1 ZINC000045358951 562661981 /nfs/dbraw/zinc/66/19/81/562661981.db2.gz TWLXALMZQJPFFI-QNGOZBTKSA-N 0 0 515.613 5.402 1 5 KKBFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OCC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000049126201 562664828 /nfs/dbraw/zinc/66/48/28/562664828.db2.gz YPFDGVBHVPSTMI-SNTJVEGBSA-N 0 0 508.615 5.542 1 5 KKBFRN CC(C)(C)OC(=O)/C=C(\C(=O)OCc1ccc([N+](=O)[O-])cc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 ZINC000049605663 562666156 /nfs/dbraw/zinc/66/61/56/562666156.db2.gz BEGHSBZODUZORG-SXBRIOAWSA-N 0 0 647.753 7.924 1 5 KKBFRN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(c3ccccc3)CC2)c(C(=O)c2ccccc2)c1 ZINC000049780121 562681363 /nfs/dbraw/zinc/68/13/63/562681363.db2.gz YLBZUBWGEIKTEY-GVAOBULLSA-N 0 0 731.809 8.240 1 5 KKBFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC(c2ccccc2)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000049783624 562683153 /nfs/dbraw/zinc/68/31/53/562683153.db2.gz MIJWCYKANKKZTR-GDLZYMKVSA-N 0 0 526.589 5.768 1 5 KKBFRN O=C(c1cccc([N+](=O)[O-])c1)N(C(=S)OCCN1C(=O)c2ccccc2C1=O)c1c(Cl)cccc1Cl ZINC000049877726 562690273 /nfs/dbraw/zinc/69/02/73/562690273.db2.gz PYKPYVSPBMMXJW-UHFFFAOYSA-N 0 0 544.372 5.146 1 5 KKBFRN O=C(Nc1ccccc1)N(C[C@@H]1CCC[C@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCOCC2)c1 ZINC000049938387 562695254 /nfs/dbraw/zinc/69/52/54/562695254.db2.gz VLFYTNAHXQPFMC-UHSQPCAPSA-N 0 0 733.093 7.302 1 5 KKBFRN CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](OC(=O)c5cccc([N+](=O)[O-])c5)C(C)(C)[C@@H]4CC[C@@]32C)C(=O)O1 ZINC000058482304 562698038 /nfs/dbraw/zinc/69/80/38/562698038.db2.gz LTNXZPAZMMRMED-IMBJSASXSA-N 0 0 607.788 7.428 1 5 KKBFRN COc1cc(/C=C/c2cc3c(c(OC)c2)O[C@]2(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]2C3)cc(O)c1/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000058591631 562700519 /nfs/dbraw/zinc/70/05/19/562700519.db2.gz KOZICTSXHVVSNR-RHPLSQAISA-N 0 0 587.669 6.120 1 5 KKBFRN Cc1ccc(Cn2c(CCNc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1 ZINC000059932979 562702470 /nfs/dbraw/zinc/70/24/70/562702470.db2.gz QHTIEXISKXZGQJ-UHFFFAOYSA-N 0 0 605.120 5.845 3 5 KKBFRN CCN([C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000064510759 562706169 /nfs/dbraw/zinc/70/61/69/562706169.db2.gz KAJYHWYWAXJFDB-FQEVSTJZSA-N 0 0 586.688 5.068 1 5 KKBFRN CCOC(=O)c1cc2cc(C(c3c(C)[nH]c4ccccc43)c3c(C)[nH]c4ccccc43)c3ccccc3c2oc1=O ZINC000064527476 562706991 /nfs/dbraw/zinc/70/69/91/562706991.db2.gz IDMKQDPFFGNWPP-UHFFFAOYSA-N 0 0 540.619 7.883 1 5 KKBFRN CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccccc2[N+](=O)[O-])c(=O)c2ccc(C)nc21 ZINC000064532180 562707447 /nfs/dbraw/zinc/70/74/47/562707447.db2.gz CKIHYDMDVSDJKX-XMMPIXPASA-N 0 0 521.533 5.371 1 5 KKBFRN COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)[C@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000064549731 562708140 /nfs/dbraw/zinc/70/81/40/562708140.db2.gz HXMKDDKWRMCIPU-PPYDQSFFSA-N 0 0 561.594 5.313 1 5 KKBFRN COc1nc([N+](=O)[O-])cn1C[C@@H](OCc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1Cl ZINC000066098128 562710881 /nfs/dbraw/zinc/71/08/81/562710881.db2.gz CBTPIFFFCIDJOF-QGZVFWFLSA-N 0 0 506.264 5.963 1 5 KKBFRN O=[N+]([O-])c1ccc2[nH]c(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)nc2c1 ZINC000066258536 562714999 /nfs/dbraw/zinc/71/49/99/562714999.db2.gz GBDCVGCTQPFXBM-UHFFFAOYSA-N 0 0 526.354 6.354 1 5 KKBFRN COc1c(OC(=O)c2ccccc2)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C ZINC000071281133 562716654 /nfs/dbraw/zinc/71/66/54/562716654.db2.gz PZHXWXLAJJOECM-UHFFFAOYSA-N 0 0 514.574 6.603 1 5 KKBFRN O=[N+]([O-])c1ccc(-c2nnc(-c3ccc4nc(-c5c[nH]c6ccc(Br)cc65)c(Nc5ccc(F)cc5)n4c3)o2)cc1 ZINC000071296666 562717596 /nfs/dbraw/zinc/71/75/96/562717596.db2.gz SUARBSCGZPUWOI-UHFFFAOYSA-N 0 0 610.403 7.753 1 5 KKBFRN C[C@@H](Nc1cc2oc(-c3ccc(C(=O)N[C@H](Cc4ccccc4)C(N)=O)cc3)cc(=O)c2cc1[N+](=O)[O-])C1CCCCC1 ZINC000072110978 562721871 /nfs/dbraw/zinc/72/18/71/562721871.db2.gz OIOCBKSLAOGAQC-NFQMXDRXSA-N 0 0 582.657 5.575 1 5 KKBFRN O=C1c2ccc(Br)cc2[C@@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000072126299 562725336 /nfs/dbraw/zinc/72/53/36/562725336.db2.gz BHGUKCNSTKOKTI-SANMLTNESA-N 0 0 557.828 5.657 1 5 KKBFRN CC(C)(C)c1ccc2c(c1)[C@@](OCC1(CO)CC1)(c1ccc(Cl)cc1)N(Cc1ccc([N+](=O)[O-])cc1)C2=O ZINC000072126850 562725470 /nfs/dbraw/zinc/72/54/70/562725470.db2.gz PUJWNBIPRAQREZ-PMERELPUSA-N 0 0 535.040 6.192 1 5 KKBFRN O=[N+]([O-])c1cc(NC(P(=O)(Oc2ccccc2)Oc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)ccc1F ZINC000072182888 562732916 /nfs/dbraw/zinc/73/29/16/562732916.db2.gz SLKMKHFLHDDCRV-UHFFFAOYSA-N 0 0 634.493 9.132 1 5 KKBFRN O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1 ZINC000073196311 562735118 /nfs/dbraw/zinc/73/51/18/562735118.db2.gz MGJOKQCJWFLGEP-UHFFFAOYSA-N 0 0 573.722 6.575 1 5 KKBFRN C[C@@H](CCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000073352165 562738290 /nfs/dbraw/zinc/73/82/90/562738290.db2.gz IARQFFMHMODHMK-QHCPKHFHSA-N 0 0 555.587 7.229 1 5 KKBFRN CCOc1cc([C@@H]2CC(c3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O ZINC000082170441 562741450 /nfs/dbraw/zinc/74/14/50/562741450.db2.gz BAAKYBARSNVSLK-SANMLTNESA-N 0 0 662.637 5.980 1 5 KKBFRN COc1ccc(-c2cc3nc2c(-c2ccccc2)c2ccc(n2)c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2ccc([nH]2)c3-c2ccccc2)cc1 ZINC000082191494 562742696 /nfs/dbraw/zinc/74/26/96/562742696.db2.gz WYVYHKKJFQHISQ-UHFFFAOYSA-N 0 0 720.876 13.214 1 5 KKBFRN Cc1[nH]c2ccc([N+](=O)[O-])cc2c1C1(c2c(C)[nH]c3ccc([N+](=O)[O-])cc32)C(=O)Nc2ccc(Cl)cc21 ZINC000084602636 562744097 /nfs/dbraw/zinc/74/40/97/562744097.db2.gz WHZINFSZFRIHLB-UHFFFAOYSA-N 0 0 515.913 6.022 1 5 KKBFRN COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCCCCCNc1ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c13)C(=O)OC2 ZINC000084713448 562750899 /nfs/dbraw/zinc/75/08/99/562750899.db2.gz RDBSSAKGILLEFQ-CIAFOILYSA-N 0 0 656.736 6.340 1 5 KKBFRN CCCCCCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCCCCC ZINC000095537942 562754442 /nfs/dbraw/zinc/75/44/42/562754442.db2.gz JUGNWHXPPPKKAL-URLMMPGGSA-N 0 0 775.878 5.518 1 5 KKBFRN CC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1 ZINC000095543765 562757457 /nfs/dbraw/zinc/75/74/57/562757457.db2.gz NJWMRMQXQRIEMA-VYLPEIBTSA-N 0 0 754.718 8.961 1 5 KKBFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccc(NC(=O)c5ccc([N+](=O)[O-])cc5)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000095547482 562758762 /nfs/dbraw/zinc/75/87/62/562758762.db2.gz KDBNGFSLVSBWRR-PXOOTQBRSA-N 0 0 788.722 6.530 1 5 KKBFRN COc1cccc(OC)c1CN1CCc2c3cc(OC)c(OC)cc3c3cc(OC)c(OC)cc3c2C1 ZINC000095558799 562762549 /nfs/dbraw/zinc/76/25/49/562762549.db2.gz UKCHAZKLADRXCM-UHFFFAOYSA-N 0 0 503.595 5.603 1 5 KKBFRN CC(C)(C)NC(=O)COC(=O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)cc1 ZINC000095572174 562769340 /nfs/dbraw/zinc/76/93/40/562769340.db2.gz GSQODJVWASBPPK-UHFFFAOYSA-N 0 0 771.921 11.610 1 5 KKBFRN O=c1c2c(Nc3ccc([N+](=O)[O-])cc3)nn(-c3ccc([N+](=O)[O-])cc3)c2nc(Nc2ccccc2)n1-c1ccccc1 ZINC000095580103 562771751 /nfs/dbraw/zinc/77/17/51/562771751.db2.gz YKWBAXIPMCOMAU-UHFFFAOYSA-N 0 0 560.530 5.875 1 5 KKBFRN CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1 ZINC000095586078 562773801 /nfs/dbraw/zinc/77/38/01/562773801.db2.gz GPXWMQDRIIAFQZ-UHFFFAOYSA-N 0 0 520.636 6.312 1 5 KKBFRN O=[N+]([O-])c1c(Cl)c(Cl)n(CC(I)=C(I)I)c1Cc1cc(Cl)cc(Cl)c1O ZINC000095588098 562774556 /nfs/dbraw/zinc/77/45/56/562774556.db2.gz IBBLKBJMWGVLKS-UHFFFAOYSA-N 0 0 773.745 7.780 1 5 KKBFRN O=[N+]([O-])c1ccc(Sc2nc3cc(Br)ccc3n2Cc2cc(-c3ccc(F)cc3)no2)c([N+](=O)[O-])c1 ZINC000095589631 562774967 /nfs/dbraw/zinc/77/49/67/562774967.db2.gz ANBLVSRASYAADO-UHFFFAOYSA-N 0 0 570.356 6.609 1 5 KKBFRN COc1ccc2c(c1)nc(Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n2Cc1cc(-c2ccc(F)cc2)no1 ZINC000095591041 562775472 /nfs/dbraw/zinc/77/54/72/562775472.db2.gz GXQPOOVBQNXUAX-UHFFFAOYSA-N 0 0 521.486 5.855 1 5 KKBFRN COc1ccc(-c2cc(Cn3c4ccc([N+](=O)[O-])cc4nc3Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])on2)cc1 ZINC000095591360 562775619 /nfs/dbraw/zinc/77/56/19/562775619.db2.gz WBICYXOLCMUCLM-UHFFFAOYSA-N 0 0 548.493 5.624 1 5 KKBFRN O=[N+]([O-])c1ccc(Cl)c(-c2nccc3c4ccccc4n(CCCCCCCCCn4c5ccccc5c5ccnc(-c6cc([N+](=O)[O-])ccc6Cl)c54)c32)c1 ZINC000095596246 562776917 /nfs/dbraw/zinc/77/69/17/562776917.db2.gz RFJODYOSVISYDV-UHFFFAOYSA-N 0 0 771.705 12.581 1 5 KKBFRN CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc43)cc2)n(-c2cccc([N+](=O)[O-])c2)n1 ZINC000096273050 562794382 /nfs/dbraw/zinc/79/43/82/562794382.db2.gz ZMQAYSHYLVAIDP-UHFFFAOYSA-N 0 0 522.569 6.409 1 5 KKBFRN O=[N+]([O-])c1ccc(OCc2nc3cc(Br)ccc3n2S(=O)(=O)c2ccccc2Cl)cc1 ZINC000096913972 562800624 /nfs/dbraw/zinc/80/06/24/562800624.db2.gz XEVZYBZFXPEUBH-UHFFFAOYSA-N 0 0 522.764 5.176 1 5 KKBFRN O=[N+]([O-])c1ccc(OCc2nc3cc(Br)ccc3n2S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000096914517 562800776 /nfs/dbraw/zinc/80/07/76/562800776.db2.gz RKDQIBMAGUOATB-UHFFFAOYSA-N 0 0 557.209 5.830 1 5 KKBFRN O=[N+]([O-])c1ccc(OCc2nc3ccc(Br)cc3n2S(=O)(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000096914505 562800784 /nfs/dbraw/zinc/80/07/84/562800784.db2.gz CJUMZEYHVKIVDR-UHFFFAOYSA-N 0 0 557.209 5.830 1 5 KKBFRN COc1ccc(C(=O)c2cc3cc(C(c4c[nH]c5ccc([N+](=O)[O-])cc54)c4c[nH]c5ccc([N+](=O)[O-])cc54)cc(C(C)C)c3o2)cc1 ZINC000096932439 562803397 /nfs/dbraw/zinc/80/33/97/562803397.db2.gz MVGBELCXASQXOL-UHFFFAOYSA-N 0 0 628.641 8.755 1 5 KKBFRN COc1cc2c(cc1OC)[C@@H](N1CCC(n3c4ccc(Cl)cc4n(Cc4ccc([N+](=O)[O-])cc4)c3=O)CC1)CC2 ZINC000096933824 562803714 /nfs/dbraw/zinc/80/37/14/562803714.db2.gz CYLYVHBVGMOBGS-VWLOTQADSA-N 0 0 563.054 5.755 1 5 KKBFRN COc1ccc(Cl)cc1C(=O)Nc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000096934191 562803783 /nfs/dbraw/zinc/80/37/83/562803783.db2.gz UVCBIMBPMPUHSW-MHZLTWQESA-N 0 0 526.980 6.865 1 5 KKBFRN COc1cc([C@H]2CC(c3ccc(Cl)cc3)=NN2C(C)=O)ccc1OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 ZINC000098082588 562805300 /nfs/dbraw/zinc/80/53/00/562805300.db2.gz PESRZWMWLNBYPL-AREMUKBSSA-N 0 0 560.998 5.173 1 5 KKBFRN COc1ccc2[nH]c3c(c2c1)c1ccccc1c(=O)n3C(=O)n1nc(-c2ccccc2)cc1-c1ccccc1 ZINC000098084164 562805606 /nfs/dbraw/zinc/80/56/06/562805606.db2.gz BXHSSZWENXQPRA-UHFFFAOYSA-N 0 0 510.553 6.692 1 5 KKBFRN O=C1c2ccccc2[C@](O[C@H]2CCC[C@H](O)CCC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000101405103 562810568 /nfs/dbraw/zinc/81/05/68/562810568.db2.gz PLMKMNORAQBERX-BEYSDYMESA-N 0 0 521.013 6.206 1 5 KKBFRN Cc1c2ccccc2c([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@H]3ON2Cc2ccc(CC(N)=O)cc2)c2ccccc12 ZINC000102958034 562813740 /nfs/dbraw/zinc/81/37/40/562813740.db2.gz MSCQURKGRFNAES-QOEXFKEZSA-N 0 0 605.694 6.529 1 5 KKBFRN Cn1c2nc3ccccc3c-2c(NCCCN2C(=O)CCS[C@@H]2c2ccc(Cl)cc2)c2ccccc21 ZINC000103081755 562814210 /nfs/dbraw/zinc/81/42/10/562814210.db2.gz YSNRSOKCLIRSAS-GDLZYMKVSA-N 0 0 515.082 6.951 1 5 KKBFRN COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(-c4ccc(Cl)cc4)o3)C2)cc1OC ZINC000103167167 562814650 /nfs/dbraw/zinc/81/46/50/562814650.db2.gz NBHIIUYZONDKLN-VWLOTQADSA-N 0 0 587.057 8.005 1 5 KKBFRN CSc1ccc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000103171711 562814857 /nfs/dbraw/zinc/81/48/57/562814857.db2.gz KRPRZNKUHCQEFZ-XMMPIXPASA-N 0 0 517.592 6.704 1 5 KKBFRN COc1ccc(/C=C/C(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)O[C@@H]2c2cc3ccccc3nc2Cl)cc1 ZINC000103173253 562814973 /nfs/dbraw/zinc/81/49/73/562814973.db2.gz NDKFRWSUUUDGFY-MTMVAVESSA-N 0 0 514.925 5.738 1 5 KKBFRN O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000103174928 562815039 /nfs/dbraw/zinc/81/50/39/562815039.db2.gz IQYQLECUHNGRCU-MUUNZHRXSA-N 0 0 582.576 6.476 1 5 KKBFRN O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000103174926 562815057 /nfs/dbraw/zinc/81/50/57/562815057.db2.gz IQYQLECUHNGRCU-NDEPHWFRSA-N 0 0 582.576 6.476 1 5 KKBFRN Cc1nnsc1C(=O)N(c1ccc(C)c(F)c1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1[N+](=O)[O-] ZINC000103218366 562817266 /nfs/dbraw/zinc/81/72/66/562817266.db2.gz SPTVGSBUFKGQLB-JOCHJYFZSA-N 0 0 511.579 5.039 1 5 KKBFRN O=C(/C=C/c1ccc(O)cc1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1cc2ccccc2nc1Cl ZINC000103219762 562817402 /nfs/dbraw/zinc/81/74/02/562817402.db2.gz ABWWSKGZEDOCHF-AQVHQIKZSA-N 0 0 500.898 5.435 1 5 KKBFRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)c(F)c1 ZINC000103244267 562819732 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CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)OC[C@H](CO)O[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000150560170 562844874 /nfs/dbraw/zinc/84/48/74/562844874.db2.gz OZLNOBKEGCDRIM-LCPSOZJMSA-O 0 0 672.864 8.267 1 5 KKBFRN O=c1c2cc(I)ccc2nc(Cc2ccccc2Nc2ccccc2)n1NC1=NN[C@H](c2ccccc2[N+](=O)[O-])C1 ZINC000150573694 562845175 /nfs/dbraw/zinc/84/51/75/562845175.db2.gz RNVNDLGUINDCSZ-SANMLTNESA-N 0 0 657.472 5.835 1 5 KKBFRN CC1=CC[C@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@@H]1[C@](C)(O)CC[C@@H]2OC(C)(C)[C@@H](OC(=O)c3cccc([N+](=O)[O-])c3)CC[C@]21C ZINC000150606141 562847834 /nfs/dbraw/zinc/84/78/34/562847834.db2.gz GDURQXMLWZDFAT-LACLKVMISA-N 0 0 625.847 7.795 1 5 KKBFRN CN(C[C@@H](CC[NH+]1CCC2(CC1)CC(=O)Nc1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000150607863 562848108 /nfs/dbraw/zinc/84/81/08/562848108.db2.gz JDOXYNLZNOJTOI-JOCHJYFZSA-N 0 0 631.582 6.072 1 5 KKBFRN C[NH+](C)CCCNc1ccc(S(=O)(=O)[N-]C(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)sc2Cc2ccccc2)cc1[N+](=O)[O-] ZINC000169709952 562870473 /nfs/dbraw/zinc/87/04/73/562870473.db2.gz BFZAFYLTNQQTQB-UHFFFAOYSA-N 0 0 810.984 6.549 1 5 KKBFRN Cc1c(C)n(Cc2ccc(-c3cccnc3)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12 ZINC000205969116 562876016 /nfs/dbraw/zinc/87/60/16/562876016.db2.gz YMBADRJWNJYVIJ-NRFANRHFSA-N 0 0 504.590 6.768 1 5 KKBFRN CCC[C@@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1OC ZINC000299825193 562883493 /nfs/dbraw/zinc/88/34/93/562883493.db2.gz XHDJMSMSWIVCGY-VGOCBJJDSA-N 0 0 621.654 5.099 1 5 KKBFRN O=C(Cc1cccc2ccccc21)Nc1nnc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)s1 ZINC000299831399 562885591 /nfs/dbraw/zinc/88/55/91/562885591.db2.gz PNVLWWYXNVWBBE-UHFFFAOYSA-N 0 0 527.518 6.148 1 5 KKBFRN O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 ZINC000299836104 562887023 /nfs/dbraw/zinc/88/70/23/562887023.db2.gz GHSSJMKACCISJD-MHZLTWQESA-N 0 0 632.666 6.723 1 5 KKBFRN O=[N+]([O-])c1ccc([C@@H]2CC(c3ccccc3)=NN2C(=S)Nc2nc(Nc3ccc(Cl)cc3)nc(Nc3ccc(Cl)cc3)n2)cc1 ZINC000299837435 562887456 /nfs/dbraw/zinc/88/74/56/562887456.db2.gz KCUHELJIBDKHMW-MHZLTWQESA-N 0 0 656.559 8.122 1 5 KKBFRN CO[C@@H]1/C=C\C=C(/C)C(=O)Nc2cc3nc4ccc(Br)cc4oc-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 ZINC000299844167 562889163 /nfs/dbraw/zinc/88/91/63/562889163.db2.gz GRRRVBFXHGBGOJ-DEKUHXBDSA-N 0 0 698.611 5.516 1 5 KKBFRN COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OCc3ccccc3)c2)c(OC2Cc3ccccc3C2)c1 ZINC000299852081 562890828 /nfs/dbraw/zinc/89/08/28/562890828.db2.gz NAILPQQTSWZMQW-UHFFFAOYSA-N 0 0 538.556 5.759 1 5 KKBFRN COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c2c1C=CC(C)(C)O2 ZINC000299855509 562891694 /nfs/dbraw/zinc/89/16/94/562891694.db2.gz BFUAWVLTBALLHP-XMMPIXPASA-N 0 0 545.592 6.169 1 5 KKBFRN CC1(C)CC[C@]2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)[C@@H](O)[C@H](O)[C@@]34C)[C@@H]2C1 ZINC000299857053 562892042 /nfs/dbraw/zinc/89/20/42/562892042.db2.gz DQSXKOZVKUBSCF-UJKFIUSSSA-N 0 0 623.831 6.742 1 5 KKBFRN COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(C(=O)c3ccc(OCc4ccccc4)c([N+](=O)[O-])c3)C2=O)cc1OC ZINC000473086969 562897107 /nfs/dbraw/zinc/89/71/07/562897107.db2.gz DMTHFUKCGKGRJN-UHFFFAOYSA-N 0 0 624.602 5.328 1 5 KKBFRN O=[N+]([O-])c1ccc(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2cn(-c3ccccc3)nc2-c2ccc(Cl)c(Cl)c2)cc1 ZINC000473122148 562899448 /nfs/dbraw/zinc/89/94/48/562899448.db2.gz IQZNSAONJGCVBF-LJAQVGFWSA-N 0 0 588.882 8.763 1 5 KKBFRN Cc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)[C@H](c3cn(-c4ccccc4)nc3-c3ccc(Cl)c(Cl)c3)C2)cc1 ZINC000473128331 562899926 /nfs/dbraw/zinc/89/99/26/562899926.db2.gz ZDTVNNDMKIZBAE-PMERELPUSA-N 0 0 568.464 8.418 1 5 KKBFRN CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)[C@H](CO)[C@H]4NC(=S)Nc1ccccc1[N+](=O)[O-] ZINC000653735424 562909588 /nfs/dbraw/zinc/90/95/88/562909588.db2.gz CDAPCSGHVYOFES-VKIQAZJDSA-N 0 0 557.757 5.834 1 5 KKBFRN CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1C ZINC000653737647 562909831 /nfs/dbraw/zinc/90/98/31/562909831.db2.gz OMDAJKCPPUAQFZ-UHFFFAOYSA-N 0 0 569.578 5.063 1 5 KKBFRN CC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)C[C@H]1c1ccc(C(=O)O[C@@H](C)Cn2c(C)ncc2[N+](=O)[O-])cc1 ZINC000653791408 562912672 /nfs/dbraw/zinc/91/26/72/562912672.db2.gz UWERUQQBFCQSFI-WNSKOXEYSA-N 0 0 543.502 5.062 1 5 KKBFRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cc2c(cc1O[C@H]1CCOC1)ncnc2Nc1ccc(F)c(Cl)c1 ZINC000653791310 562912687 /nfs/dbraw/zinc/91/26/87/562912687.db2.gz HYAOZFVPIKDIIN-FOZGUINQSA-N 0 0 549.946 5.894 1 5 KKBFRN O=C1c2cc(Cl)ccc2Oc2cc([N+](=O)[O-])ccc2N1c1ccc(I)cc1F ZINC000653833209 562914578 /nfs/dbraw/zinc/91/45/78/562914578.db2.gz DADOPBCULXKRDH-UHFFFAOYSA-N 0 0 510.646 6.076 1 5 KKBFRN CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000040165294 571759672 /nfs/dbraw/zinc/75/96/72/571759672.db2.gz YBUXFQUGNPBZPS-YNBHEIDWSA-O 0 0 570.728 6.432 1 5 endogenous,in-man KKBFRN CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000040165289 571759855 /nfs/dbraw/zinc/75/98/55/571759855.db2.gz BBNHCUBQEQJHIG-FZZJNMCHSA-O 0 0 546.706 6.100 1 5 endogenous,in-man KKBFRN CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000040165290 571759891 /nfs/dbraw/zinc/75/98/91/571759891.db2.gz GOMVPVRDBLLHQC-VEJNOCSESA-O 0 0 544.690 5.876 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@@H]1C(C)=C[C@H](O)CC1(C)C ZINC000040164412 574410977 /nfs/dbraw/zinc/41/09/77/574410977.db2.gz KBPHJBAIARWVSC-OBXOTRKLSA-N 0 0 568.886 10.403 1 5 endogenous,in-man KKBFRN CC(/C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C(C)=C\C=C/C=C(C)\C=C\C=C(C)\C=C\[C@H]1C(C)=CC=CC1(C)C ZINC000040164408 574410980 /nfs/dbraw/zinc/41/09/80/574410980.db2.gz HBHHQQIZEXNSHZ-VQJHRZEGSA-N 0 0 550.871 11.209 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C ZINC000085840989 574411399 /nfs/dbraw/zinc/41/13/99/574411399.db2.gz ABTRFGSPYXCGMR-PFBMPPJLSA-N 0 0 552.887 11.743 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=C[C@H](O)CC1(C)C ZINC000085839916 574411400 /nfs/dbraw/zinc/41/14/00/574411400.db2.gz DKHPMPVMENETGL-PTHMAREJSA-N 0 0 552.887 11.599 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000085840985 574411403 /nfs/dbraw/zinc/41/14/03/574411403.db2.gz ABTRFGSPYXCGMR-UDRIPXEUSA-N 0 0 552.887 11.743 1 5 endogenous,in-man KKBFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1[C@H](C(C)(C)O)CC[C@@]1(C)O ZINC000085930284 574411528 /nfs/dbraw/zinc/41/15/28/574411528.db2.gz VDFVQEJGOSCZNZ-YKWPPURLSA-N 0 0 570.902 10.793 1 5 endogenous,in-man KKBFRN CC(/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C/C(C)=C/C=C/C=C(C)\C=C/C=C(C)\C=C/C1=C(C)C[C@H](O)CC1(C)C ZINC000085965444 574411558 /nfs/dbraw/zinc/41/15/58/574411558.db2.gz DJOWTWWHMWQATC-NCOPCNLYSA-N 0 0 602.900 8.713 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2[C@](C)(CCCC2(C)C)O1 ZINC000095619559 574411737 /nfs/dbraw/zinc/41/17/37/574411737.db2.gz WEJIOGMJJWSQFC-VKVCJXDTSA-N 0 0 568.886 10.788 1 5 endogenous,in-man KKBFRN CC(/C=C/C=C(/C)[C@H]1C=C2[C@](C)(C[C@@H](O)CC2(C)C)O1)=C\C=C/C=C(C)/C=C\C=C(C)/C=C/[C@@H]1C(C)=C[C@H](O)CC1(C)C ZINC000100781315 574412251 /nfs/dbraw/zinc/41/22/51/574412251.db2.gz JRHJXXLCNATYLS-RMUMDNJVSA-N 0 0 584.885 9.615 1 5 endogenous,in-man KKBFRN CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000169627580 717156804 /nfs/dbraw/zinc/15/68/04/717156804.db2.gz GYPQKMKDLBCBMB-XTVBGRGASA-O 0 0 506.641 5.154 1 5 KKBFRN COc1cc2ccnc3c2c(c1O)Oc1cc2c(cc1OC)CC[N@@+](C)([O-])[C@@H]2Cc1ccc(O)c(c1)Oc1ccc(cc1)C3 ZINC000299811791 717180512 /nfs/dbraw/zinc/18/05/12/717180512.db2.gz DTBYELYRIBFWEE-ZTUXGFDNSA-N 0 0 592.648 6.936 1 5 KKBFRN