smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cccc(-c2ccc(NCc3c[nH+]cn3Cc3ccc([N+](=O)[O-])cc3)cc2-c2ccccc2)c1 ZINC000013471847 561714088 /nfs/dbraw/zinc/71/40/88/561714088.db2.gz SEKKPFKIZQTNBV-UHFFFAOYSA-N 0 2 504.546 6.484 1 5 KKBFLN 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 ZINC000026576971 561800833 /nfs/dbraw/zinc/80/08/33/561800833.db2.gz ITOMPCUHQDWCHD-CQCXPHNJSA-N 0 2 723.959 9.250 1 5 KKBFLN O=[N+]([O-])c1cccc2c(Oc3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4[N+](=O)[O-])cc3)ccnc21 ZINC000072175041 562731243 /nfs/dbraw/zinc/73/12/43/562731243.db2.gz SNROVKZDFHBAAQ-UHFFFAOYSA-N 0 2 534.428 5.663 1 5 KKBFLN COc1ccc(CN(CC[N@H+](C)CCCCCCCCNC(=O)c2ccc(C(=O)[O-])c(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c2)c2ccccn2)cc1 ZINC000095608233 562783436 /nfs/dbraw/zinc/78/34/36/562783436.db2.gz UMNFRBCAPUJRHJ-UHFFFAOYSA-N 0 2 756.900 8.081 1 5 KKBFLN COc1ccc(CN(CC[N@@H+](C)CCCCCCCCNC(=O)c2ccc(C(=O)[O-])c(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c2)c2ccccn2)cc1 ZINC000095608233 562783437 /nfs/dbraw/zinc/78/34/37/562783437.db2.gz UMNFRBCAPUJRHJ-UHFFFAOYSA-N 0 2 756.900 8.081 1 5 KKBFLN O=c1[nH]c(=S)[nH]c2c1[C@H](c1cccc([N+](=O)[O-])c1)Nc1cc3c(cc1-2)N[C@@H](c1cccc([N+](=O)[O-])c1)C1C(=O)NC(=S)N=C31 ZINC000150540344 562844173 /nfs/dbraw/zinc/84/41/73/562844173.db2.gz RUGZHXXWBSLLRW-VXKWHMMOSA-N 0 2 626.636 5.359 1 5 KKBFLN O=c1cc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc2occ(-c3ccc(Oc4c([N+](=O)[O-])cc(C(F)(F)F)cc4[N+](=O)[O-])cc3)c(O)c1-2 ZINC000150612299 562848554 /nfs/dbraw/zinc/84/85/54/562848554.db2.gz VOZDQJWZJFCFBF-UHFFFAOYSA-N 0 2 738.418 8.421 1 5 KKBFLN O=c1cc(-c2ccccc2)oc2cc(OCCCCN=c3[nH]c4ccc([N+](=O)[O-])cc4s3)cc(O)c12 ZINC000473154691 562902234 /nfs/dbraw/zinc/90/22/34/562902234.db2.gz KJQCZKBUTDSPRO-UHFFFAOYSA-N 0 2 503.536 5.377 1 5 KKBFLN CSCC[C@H](NC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccc([N+](=O)[O-])cc2)cc1-c1ccccc1)C(=O)[O-] ZINC000027519426 561863088 /nfs/dbraw/zinc/86/30/88/561863088.db2.gz INLSHNDZWIKZLM-MHZLTWQESA-N 0 2 559.648 5.055 1 5 KKBFLN O=C([O-])C1CCN(c2cc(N3CC[NH+](Cc4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC000027869265 561888043 /nfs/dbraw/zinc/88/80/43/561888043.db2.gz GZXGHYAOISVEGT-UHFFFAOYSA-N 0 2 560.495 5.256 1 5 KKBFLN O=C([O-])c1cn(-c2ccc(F)cc2)c2nc(N3CC[NH+]([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000028867402 561973530 /nfs/dbraw/zinc/97/35/30/561973530.db2.gz PUMZAHUMSPAOMO-MUUNZHRXSA-N 0 2 614.033 5.696 1 5 KKBFLN O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH+]([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000044387253 562656049 /nfs/dbraw/zinc/65/60/49/562656049.db2.gz QSSSDSOSSAGUGM-NDEPHWFRSA-N 0 2 559.022 5.508 1 5 KKBFLN O=C(O)c1c2sc3ccccc3n2c2cc(N3CCC(O)(c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000101150094 562809529 /nfs/dbraw/zinc/80/95/29/562809529.db2.gz YBWOMQSTARHBED-UHFFFAOYSA-N 0 2 549.992 5.415 1 5 KKBFLN O=c1cc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c2[N+](=O)[O-])cc2oc(-c3ccccc3)cc(O)c1-2 ZINC000103291535 562824244 /nfs/dbraw/zinc/82/42/44/562824244.db2.gz YFSOKKHBAJTOHR-UHFFFAOYSA-N 0 2 522.775 6.447 1 5 KKBFLN C[N@H+]1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1nn(CCOCCOCCNC(=S)Nc3ccc(-c4c5ccc(O)cc5oc5cc(=O)ccc4-5)c(C(=O)[O-])c3)c3ccccc31)C2 ZINC000150590993 562846198 /nfs/dbraw/zinc/84/61/98/562846198.db2.gz MYXOSHHXRWCJCA-HNJRQWSBSA-N 0 2 818.953 6.083 1 5 KKBFLN C[N@@H+]1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1nn(CCOCCOCCNC(=S)Nc3ccc(-c4c5ccc(O)cc5oc5cc(=O)ccc4-5)c(C(=O)[O-])c3)c3ccccc31)C2 ZINC000150590993 562846199 /nfs/dbraw/zinc/84/61/99/562846199.db2.gz MYXOSHHXRWCJCA-HNJRQWSBSA-N 0 2 818.953 6.083 1 5 KKBFLN COc1ccc(CN(CC[N@H+](C)CCCCCCNC(=O)c2ccc(C(=O)[O-])c(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c2)c2ccccn2)cc1 ZINC000028250355 561911025 /nfs/dbraw/zinc/91/10/25/561911025.db2.gz NBLURSAFWMIMMI-UHFFFAOYSA-N 0 2 728.846 7.301 1 5 KKBFLN COc1ccc(CN(CC[N@@H+](C)CCCCCCNC(=O)c2ccc(C(=O)[O-])c(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c2)c2ccccn2)cc1 ZINC000028250355 561911027 /nfs/dbraw/zinc/91/10/27/561911027.db2.gz NBLURSAFWMIMMI-UHFFFAOYSA-N 0 2 728.846 7.301 1 5 KKBFLN Cc1c(C(=O)c2ccc(Cl)cc2)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000029231350 562009282 /nfs/dbraw/zinc/00/92/82/562009282.db2.gz DIWICGZMEPGUJG-UHFFFAOYSA-N 0 2 501.366 6.696 1 5 KKBFLN COc1cc(OC)c2c(c1)c(-c1c(O)c3c(=O)cc(C)oc3c3c(OC)cc(OC)cc31)c1oc(C)cc(O)c-1c2=O ZINC000085551053 560071765 /nfs/dbraw/zinc/07/17/65/560071765.db2.gz CQWZRVPFGYDTKI-UHFFFAOYSA-N 0 2 570.550 5.935 1 5 endogenous,in-man KKBFLN CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cc(OC(=O)c4ccccc4)ccc3oc12 ZINC000071295314 562717183 /nfs/dbraw/zinc/71/71/83/562717183.db2.gz GUXNTXIZDITJQS-HZHRSRAPSA-N 0 2 552.667 8.321 1 5 KKBFLN CC(C)=CCC/C(C)=C/Cc1c(=O)c(CC=C(C)C)c(O)c2c(O)c3cc(OC(=O)c4ccccc4)ccc3oc1-2 ZINC000071295314 562717184 /nfs/dbraw/zinc/71/71/84/562717184.db2.gz GUXNTXIZDITJQS-HZHRSRAPSA-N 0 2 552.667 8.321 1 5 KKBFLN O=c1c2c([nH]n1-c1ccc([N+](=O)[O-])cc1)C=C(c1ccc(F)cc1)C[C@H]2c1ccc(Br)cc1 ZINC000096929727 562803115 /nfs/dbraw/zinc/80/31/15/562803115.db2.gz VWOOWIJOBFDXSJ-QFIPXVFZSA-N 0 2 506.331 6.052 1 5 KKBFLN O=c1[nH]c(=S)[nH]c2c1[C@@H](c1cccc([N+](=O)[O-])c1)Nc1cc3c(cc1-2)N[C@@H](c1cccc([N+](=O)[O-])c1)c1c(O)nc(=S)[nH]c1-3 ZINC000150540341 562844177 /nfs/dbraw/zinc/84/41/77/562844177.db2.gz RUGZHXXWBSLLRW-SZPZYZBQSA-N 0 2 626.636 5.359 1 5 KKBFLN O=c1[nH]c(=S)[nH]c2c1[C@H](c1cccc([N+](=O)[O-])c1)Nc1cc3c(cc1-2)N[C@H](c1cccc([N+](=O)[O-])c1)c1c(O)nc(=S)[nH]c1-3 ZINC000150540341 562844178 /nfs/dbraw/zinc/84/41/78/562844178.db2.gz RUGZHXXWBSLLRW-SZPZYZBQSA-N 0 2 626.636 5.359 1 5 KKBFLN O=c1cc(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)cc2occ(-c3ccc(Oc4c([N+](=O)[O-])cc([N+](=O)[O-])cc4C(F)(F)F)cc3)c(O)c1-2 ZINC000150612303 562848571 /nfs/dbraw/zinc/84/85/71/562848571.db2.gz UPEVQRLSZSEGMB-UHFFFAOYSA-N 0 2 738.418 8.421 1 5 KKBFLN CC(C)=CCc1c(O)cc2oc3cc(O)c(OCc4cn(CC(=O)OC(C)(C)C)nn4)c(CC=C(C)C)c3c(=O)c2c1O ZINC000169345104 562861502 /nfs/dbraw/zinc/86/15/02/562861502.db2.gz XIHLUNSYIDXUJY-UHFFFAOYSA-N 0 2 591.661 5.593 1 5 KKBFLN COc1cc2[nH+]c(N3CCN(C(=S)Nc4ccc(-c5c6ccc(O)cc6oc6cc(=O)ccc5-6)c(C(=O)[O-])c4)CC3)nc(N)c2cc1OC ZINC000199430243 562872955 /nfs/dbraw/zinc/87/29/55/562872955.db2.gz MGYNRIYGDOFIPG-UHFFFAOYSA-N 0 2 678.727 5.030 1 5 KKBFLN O=c1cc2occ(-c3ccccc3C(F)(F)F)c(=O)c2c2occ(-c3ccccc3C(F)(F)F)c(O)c1-2 ZINC000653870732 562916380 /nfs/dbraw/zinc/91/63/80/562916380.db2.gz NVPCAPVRSJJTTK-UHFFFAOYSA-N 0 2 518.365 6.977 1 5 KKBFLN O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH+]([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000044387256 562656054 /nfs/dbraw/zinc/65/60/54/562656054.db2.gz QSSSDSOSSAGUGM-MUUNZHRXSA-N 0 2 559.022 5.508 1 5 KKBFLN O=c1c2ccccc2oc2c1c(O)c(-c1c(O)ccc3ccccc31)c(O)c2-c1c(O)ccc2ccccc21 ZINC000072178626 562732099 /nfs/dbraw/zinc/73/20/99/562732099.db2.gz VAVIEDRPAMAINH-UHFFFAOYSA-N 0 2 512.517 7.409 1 5 KKBFLN Cc1ccc2oc3c(c(O)c(-c4c(O)ccc5ccccc54)c(O)c3-c3c(O)ccc4ccccc43)c(=O)c2c1 ZINC000072178629 562732119 /nfs/dbraw/zinc/73/21/19/562732119.db2.gz ZGCAVMKCCYJVIA-UHFFFAOYSA-N 0 2 526.544 7.717 1 5 KKBFLN CC(C)(C)NC(=O)[C@H]1c2ccccc2CCN1c1cc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)O)c1sc3ccccc3n12 ZINC000101148340 562809487 /nfs/dbraw/zinc/80/94/87/562809487.db2.gz YSWDIZRVFBZRAV-RUZDIDTESA-N 0 2 570.627 5.292 1 5 KKBFLN O=C(O)c1c2sc3ccccc3n2c2cc(N3CCC(O)(c4ccc(Cl)cc4)CC3)c(F)cc2c1=O ZINC000101464319 562810854 /nfs/dbraw/zinc/81/08/54/562810854.db2.gz NELTVMMIZFYDOG-UHFFFAOYSA-N 0 2 522.985 5.646 1 5 KKBFLN O=[N+]([O-])c1ccc(-c2csc(Nc3nc(Nc4ccc(F)cc4)nc(Nc4ccc(F)cc4)n3)n2)cc1 ZINC000103204279 562816332 /nfs/dbraw/zinc/81/63/32/562816332.db2.gz DPTLISGFTSTEIH-UHFFFAOYSA-N 0 2 518.509 6.412 1 5 KKBFLN O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccccc1[N+](=O)[O-])Nc1cc3c(cc1-2)N[C@@H](c1ccccc1[N+](=O)[O-])C1C(=O)NC(=S)N=C31 ZINC000150540325 562844169 /nfs/dbraw/zinc/84/41/69/562844169.db2.gz CLJJIBOHMJACHN-VXKWHMMOSA-N 0 2 626.636 5.359 1 5 KKBFLN O=c1cc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c2[N+](=O)[O-])cc2occ(-c3ccc(Oc4c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c4[N+](=O)[O-])cc3)c(O)c1-2 ZINC000150612306 562848557 /nfs/dbraw/zinc/84/85/57/562848557.db2.gz LYFIIMCWBKDDHL-UHFFFAOYSA-N 0 2 807.308 9.727 1 5 KKBFLN O=c1cc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c2[N+](=O)[O-])cc2oc(-c3ccc(Oc4c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c4[N+](=O)[O-])cc3)cc(O)c1-2 ZINC000150612290 562848582 /nfs/dbraw/zinc/84/85/82/562848582.db2.gz WPRNCBWWYQOKKC-UHFFFAOYSA-N 0 2 807.308 9.727 1 5 KKBFLN O=S(=O)(NC(=S)NCc1ccccc1)c1ccc(N2N=C(c3ccco3)C[C@@H]2c2c3ccccc3cc3ccccc32)cc1 ZINC000473123278 562899573 /nfs/dbraw/zinc/89/95/73/562899573.db2.gz VARYYKGYXQLULK-JGCGQSQUSA-N 0 2 616.768 7.295 1 5 KKBFLN O=c1c(-c2ccccc2C(F)(F)F)coc2cc3occ(-c4ccccc4C(F)(F)F)c(O)c-3c(=O)c12 ZINC000653912216 562917689 /nfs/dbraw/zinc/91/76/89/562917689.db2.gz RRAGHGVXJQRIIN-UHFFFAOYSA-N 0 2 518.365 6.977 1 5 KKBFLN CC=c1c(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1[nH+]2)c(C=O)c6CC)c(C)c5c(=O)c4C(=O)OC)[C@@H](CCC(=O)[O-])[C@H]3C ZINC000100774814 571819843 /nfs/dbraw/zinc/81/98/43/571819843.db2.gz PROPHBCDMQAJMH-SDFBSAGKSA-N 0 2 606.679 6.432 1 5 endogenous,in-man KKBFLN COc1ccc(CN(CC[N@H+](C)CCCCNC(=O)c2ccc(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c2ccccn2)cc1 ZINC000028244159 561910761 /nfs/dbraw/zinc/91/07/61/561910761.db2.gz JFFGAZQGKHLJLH-UHFFFAOYSA-N 0 2 700.792 6.521 1 5 KKBFLN COc1ccc(CN(CC[N@@H+](C)CCCCNC(=O)c2ccc(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c2ccccn2)cc1 ZINC000028244159 561910763 /nfs/dbraw/zinc/91/07/63/561910763.db2.gz JFFGAZQGKHLJLH-UHFFFAOYSA-N 0 2 700.792 6.521 1 5 KKBFLN Cc1cc(C(=O)c2ccc(I)cc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1O ZINC000029233584 562009538 /nfs/dbraw/zinc/00/95/38/562009538.db2.gz KTTREQQHWVKCIG-UHFFFAOYSA-N 0 2 536.709 5.350 1 5 KKBFLN CC(C)=CCc1c(O)cc2oc3c(cc4c5c(c(O)c(CC=C(C)C)c(O)c53)OC4(C)C)c(=O)c2c1O ZINC000049089551 562664497 /nfs/dbraw/zinc/66/44/97/562664497.db2.gz CHTFQGYVORQVFN-UHFFFAOYSA-N 0 2 502.563 6.567 1 5 KKBFLN CC(C)=CCc1c(=O)cc2oc3c(cc4c5c(c(O)c(CC=C(C)C)c(O)c53)OC4(C)C)c(O)c-2c1O ZINC000049089551 562664498 /nfs/dbraw/zinc/66/44/98/562664498.db2.gz CHTFQGYVORQVFN-UHFFFAOYSA-N 0 2 502.563 6.567 1 5 KKBFLN CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](C[NH+]1CCCC1)c1ccc(NC(=S)Nc2ccc(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)cc1 ZINC000095539773 562755276 /nfs/dbraw/zinc/75/52/76/562755276.db2.gz XJOLOTRJMYOCGB-PSXMRANNSA-N 0 2 795.745 8.922 1 5 KKBFLN O=c1c2c([nH]n1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C=C(c1ccc(F)cc1)C[C@H]2c1ccc(Cl)cc1 ZINC000096929729 562803144 /nfs/dbraw/zinc/80/31/44/562803144.db2.gz RHGMVCSMXPXHBG-FQEVSTJZSA-N 0 2 506.877 5.851 1 5 KKBFLN O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(Br)cc1C(F)(F)F ZINC000103280250 562823469 /nfs/dbraw/zinc/82/34/69/562823469.db2.gz PCYZDVLNCVSXGE-UHFFFAOYSA-N 0 2 509.544 6.095 1 5 KKBFLN COc1ccc(C[C@H]2C3=C(CCCC3)CCN2c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)c2sc4ccccc4n23)cc1 ZINC000102162104 562812769 /nfs/dbraw/zinc/81/27/69/562812769.db2.gz HOLXEMWCEUXOHZ-VWLOTQADSA-N 0 2 595.677 6.974 1 5 KKBFLN COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2c2cc3c(cc2F)c(=O)c(C(=O)O)c2sc4ccccc4n23)cc1 ZINC000102169406 562812837 /nfs/dbraw/zinc/81/28/37/562812837.db2.gz OWVYDHGQWJRREQ-AREMUKBSSA-N 0 2 568.670 7.205 1 5 KKBFLN O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccc([N+](=O)[O-])cc1)Nc1cc3c(cc1-2)N[C@@H](c1ccc([N+](=O)[O-])cc1)C1C(=O)NC(=S)N=C31 ZINC000150540354 562844161 /nfs/dbraw/zinc/84/41/61/562844161.db2.gz PUTRBDOXNQXVEL-VXKWHMMOSA-N 0 2 626.636 5.359 1 5 KKBFLN O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccccc1[N+](=O)[O-])Nc1cc3c(cc1-2)N[C@H](c1ccccc1[N+](=O)[O-])C1C(=O)NC(=S)N=C31 ZINC000150540328 562844171 /nfs/dbraw/zinc/84/41/71/562844171.db2.gz CLJJIBOHMJACHN-FGZHOGPDSA-N 0 2 626.636 5.359 1 5 KKBFLN CC=c1c(C)c2cc3nc(c(C=CC(=O)[O-])c3C)c3c4[nH]c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)c(C)c4c(=O)c3C(=O)OC ZINC000100774809 571819862 /nfs/dbraw/zinc/81/98/62/571819862.db2.gz UYSUNDXMKIQRCS-WHWHIXRESA-N 0 2 588.664 7.490 1 5 endogenous,in-man KKBFLN COc1ccc(CN(CC[N@H+](C)CCCCCCNC(=O)c2ccc(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c2ccccn2)cc1 ZINC000028244096 561910659 /nfs/dbraw/zinc/91/06/59/561910659.db2.gz MWJREWWGBRMMAS-UHFFFAOYSA-N 0 2 728.846 7.301 1 5 KKBFLN COc1ccc(CN(CC[N@@H+](C)CCCCCCNC(=O)c2ccc(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c2ccccn2)cc1 ZINC000028244096 561910660 /nfs/dbraw/zinc/91/06/60/561910660.db2.gz MWJREWWGBRMMAS-UHFFFAOYSA-N 0 2 728.846 7.301 1 5 KKBFLN COc1ccc(CN(CC[N@H+](C)CCNC(=O)c2ccc(C(=O)[O-])c(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c2)c2ccccn2)cc1 ZINC000028244237 561910733 /nfs/dbraw/zinc/91/07/33/561910733.db2.gz LOSCMRFIWFEQRR-UHFFFAOYSA-N 0 2 672.738 5.741 1 5 KKBFLN COc1ccc(CN(CC[N@@H+](C)CCNC(=O)c2ccc(C(=O)[O-])c(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c2)c2ccccn2)cc1 ZINC000028244237 561910735 /nfs/dbraw/zinc/91/07/35/561910735.db2.gz LOSCMRFIWFEQRR-UHFFFAOYSA-N 0 2 672.738 5.741 1 5 KKBFLN COc1cc(OC)c2c(O)c3c(c(-c4c(OC)cc5cc6oc(C)cc(O)c-6c(=O)c5c4OC)c2c1)O[C@](C)(O)CC3=O ZINC000085550330 560071837 /nfs/dbraw/zinc/07/18/37/560071837.db2.gz AMDZXTMMLFPGSD-YTTGMZPUSA-N 0 2 588.565 5.194 1 5 endogenous,in-man KKBFLN COc1cc(OC)c2c(c1)c(-c1c(O)cc3cc(O)c4c(=O)cc(C)oc4c3c1OC)c1oc(C)cc(O)c-1c2=O ZINC000044307365 562653976 /nfs/dbraw/zinc/65/39/76/562653976.db2.gz XZZGTSQLYYUXTL-UHFFFAOYSA-N 0 2 556.523 5.632 1 5 KKBFLN Cc1cc(Br)cc(C)c1Oc1cc(Nc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000053230894 562696690 /nfs/dbraw/zinc/69/66/90/562696690.db2.gz STVHXOGWUWAAPP-UHFFFAOYSA-N 0 2 503.265 6.326 1 5 KKBFLN COc1cc(/C(=C\c2ccc(O)c([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 ZINC000095537510 562754414 /nfs/dbraw/zinc/75/44/14/562754414.db2.gz YRHJTMJYBDEVGO-CCQXMUBFSA-N 0 2 770.744 5.414 1 5 KKBFLN CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](C[NH+]1CCCC1)c1cccc(NC(=S)Nc2ccc(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c1 ZINC000095540574 562755811 /nfs/dbraw/zinc/75/58/11/562755811.db2.gz BNQHZDZAQDLXCJ-BHVANESWSA-N 0 2 795.745 8.922 1 5 KKBFLN O=c1c2c([nH]n1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C=C(c1ccc(F)cc1)C[C@@H]2c1ccc(Cl)cc1 ZINC000096929730 562803139 /nfs/dbraw/zinc/80/31/39/562803139.db2.gz RHGMVCSMXPXHBG-HXUWFJFHSA-N 0 2 506.877 5.851 1 5 KKBFLN O=C([O-])c1c2sc3ccccc3n2c2cc(N3CC[NH+]([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000101146260 562809467 /nfs/dbraw/zinc/80/94/67/562809467.db2.gz FBJFIBZGNZBQSD-PMERELPUSA-N 0 2 625.106 6.839 1 5 KKBFLN CC(C)(C)NC(=O)[C@@H]1c2ccccc2CCN1c1cc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)O)c1sc3ccccc3n12 ZINC000101148339 562809504 /nfs/dbraw/zinc/80/95/04/562809504.db2.gz YSWDIZRVFBZRAV-VWLOTQADSA-N 0 2 570.627 5.292 1 5 KKBFLN O=[N+]([O-])c1ccc(-c2csc(Nc3nc(Nc4ccc(Cl)cc4)nc(Nc4ccc(Cl)cc4)n3)n2)cc1 ZINC000103203209 562816220 /nfs/dbraw/zinc/81/62/20/562816220.db2.gz OTMXKKXQNJGUQH-UHFFFAOYSA-N 0 2 551.419 7.441 1 5 KKBFLN O=c1[nH]c(=S)[nH]c2c1[C@@H](c1cccc([N+](=O)[O-])c1)Nc1cc3c(cc1-2)N[C@H](c1cccc([N+](=O)[O-])c1)C1C(=O)NC(=S)N=C31 ZINC000150540347 562844175 /nfs/dbraw/zinc/84/41/75/562844175.db2.gz RUGZHXXWBSLLRW-FGZHOGPDSA-N 0 2 626.636 5.359 1 5 KKBFLN O=C1C[C@H](c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)Oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc(O)c21 ZINC000150612311 562848584 /nfs/dbraw/zinc/84/85/84/562848584.db2.gz KNTLMZMLDZRGAX-HSZRJFAPSA-N 0 2 740.434 8.354 1 5 KKBFLN CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc([N+](=O)[O-])c(N3CC[NH+]([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)nc21 ZINC000028867417 561973560 /nfs/dbraw/zinc/97/35/60/561973560.db2.gz IBDXIFKTSHVGQD-RUZDIDTESA-N 0 2 576.053 5.323 1 5 KKBFLN COc1cc(OC)c2c(c1)c(-c1c(OC)cc3cc4oc(C)cc(O)c-4c(=O)c3c1OC)c(O)c1c(=O)cc(C)oc12 ZINC000044306194 562653661 /nfs/dbraw/zinc/65/36/61/562653661.db2.gz YVLPJBAIVAPEFU-UHFFFAOYSA-N 0 2 570.550 5.935 1 5 in-vitro KKBFLN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc32)c1 ZINC000084653932 562747047 /nfs/dbraw/zinc/74/70/47/562747047.db2.gz DLRAMIGUNIVXQM-UHFFFAOYSA-N 0 2 512.543 6.294 1 5 KKBFLN O=[N+]([O-])c1ccc(Nc2nc(Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000103204277 562816339 /nfs/dbraw/zinc/81/63/39/562816339.db2.gz DRXZPQQJAYIOHO-UHFFFAOYSA-N 0 2 572.523 5.951 1 5 KKBFLN Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc3ccc([N+](=O)[O-])cc3)n2)c1 ZINC000103295196 562824459 /nfs/dbraw/zinc/82/44/59/562824459.db2.gz XNOFUOQWCNNIDN-UHFFFAOYSA-N 0 2 503.613 6.373 1 5 KKBFLN O=[N+]([O-])c1ccc(-c2csc(Nc3nc(Nc4ccc(Br)cc4)nc(Nc4ccc(Br)cc4)n3)n2)cc1 ZINC000150584594 562845749 /nfs/dbraw/zinc/84/57/49/562845749.db2.gz FDPPTMQPMAAQOV-UHFFFAOYSA-N 0 2 640.321 7.659 1 5 KKBFLN COc1cc2c(c3oc4ccccc4/c(=N\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 ZINC000195436809 562871862 /nfs/dbraw/zinc/87/18/62/562871862.db2.gz OMCVPGKULQGQIO-IXSZTPTRSA-N 0 2 717.768 5.795 1 5 KKBFLN CC=c1c(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1[nH+]2)c(C=O)c6CC)c(C)c5c(=O)c4C(=O)OC)[C@H](CCC(=O)[O-])[C@@H]3C ZINC000085599272 574411167 /nfs/dbraw/zinc/41/11/67/574411167.db2.gz PROPHBCDMQAJMH-NJYKBQSOSA-N 0 2 606.679 6.432 1 5 endogenous,in-man KKBFLN COc1c(O)c(CC=C(C)C)c2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C ZINC000085910168 560063022 /nfs/dbraw/zinc/06/30/22/560063022.db2.gz VIOXRSZWTBNATA-HYARGMPZSA-N 0 2 546.704 8.324 1 5 biogenic,in-vitro KKBFLN COc1cc(OC)c2c(c1)c(-c1c(OC)cc3cc4c(c(O)c3c1OC)C(=O)C[C@@](C)(O)O4)c1oc(C)cc(O)c-1c2=O ZINC000085546865 560070559 /nfs/dbraw/zinc/07/05/59/560070559.db2.gz XQLGSHUQZMPBGG-YTTGMZPUSA-N 0 2 588.565 5.194 1 5 endogenous,in-man KKBFLN Cc1nc2ccccc2c2ccc(NC(=O)NCCNC(=O)Nc3ccc4c5ccccc5nc(C)c4c3)cc12 ZINC000058599141 562700784 /nfs/dbraw/zinc/70/07/84/562700784.db2.gz DGWPAUXMFXIWTQ-UHFFFAOYSA-N 0 2 528.616 6.649 1 5 KKBFLN Cc1ccccc1-c1cc(C(=O)NCc2cccc(Br)c2)nn1C[C@@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000095570488 562768194 /nfs/dbraw/zinc/76/81/94/562768194.db2.gz QUHSUTUFQIBWSO-QHCPKHFHSA-N 0 2 574.435 5.652 3 5 KKBFLN O=c1c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c(O)c2ccccc2n1-c1ccccc1 ZINC000102940061 562813622 /nfs/dbraw/zinc/81/36/22/562813622.db2.gz RYRMTTSYKBBOQB-UHFFFAOYSA-N 0 2 607.622 6.794 1 5 KKBFLN O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1cc3c(cc1-2)N[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(O)nc(=S)[nH]c1-3 ZINC000150540352 562844183 /nfs/dbraw/zinc/84/41/83/562844183.db2.gz PUTRBDOXNQXVEL-SZPZYZBQSA-N 0 2 626.636 5.359 1 5 KKBFLN O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccc([N+](=O)[O-])cc1)Nc1cc3c(cc1-2)N[C@H](c1ccc([N+](=O)[O-])cc1)c1c(O)nc(=S)[nH]c1-3 ZINC000150540352 562844184 /nfs/dbraw/zinc/84/41/84/562844184.db2.gz PUTRBDOXNQXVEL-SZPZYZBQSA-N 0 2 626.636 5.359 1 5 KKBFLN Cn1c2c(O)cccc2c(O)c2c(=O)cc(O)c(C=C[C@@]3(C)COc4c(ccc5c(=O)c6c(O)cc7c(c6n(C)c54)C=CC(C)(C)O7)O3)c1-2 ZINC000095911751 291989639 /nfs/dbraw/zinc/98/96/39/291989639.db2.gz PAUHEDRJXMTAAA-KFULNLPKSA-N 0 2 660.679 5.947 1 5 biogenic,in-vitro KKBFLN O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1c2ccccc2nc2ccccc21 ZINC000005579234 561696703 /nfs/dbraw/zinc/69/67/03/561696703.db2.gz FCPSWSQUMZFULI-UHFFFAOYSA-N 0 2 519.586 5.627 1 5 KKBFLN CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc([N+](=O)[O-])c(N3CC[NH+]([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)cc21 ZINC000044281094 562652987 /nfs/dbraw/zinc/65/29/87/562652987.db2.gz WOYHVLDENCIVMO-MUUNZHRXSA-N 0 2 575.065 5.928 1 5 KKBFLN O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CC[NH+]([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000044307570 562654025 /nfs/dbraw/zinc/65/40/25/562654025.db2.gz JEGHIODKJOMECZ-HKBQPEDESA-N 0 2 613.045 6.301 1 5 KKBFLN O=c1c2ccc(O)cc2oc2c1c(O)c(-c1c(O)ccc3ccccc31)c(O)c2-c1c(O)ccc2ccccc21 ZINC000072178627 562732112 /nfs/dbraw/zinc/73/21/12/562732112.db2.gz KSIMGQLBHZWLOX-UHFFFAOYSA-N 0 2 528.516 7.115 1 5 KKBFLN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc43)c2)c([N+](=O)[O-])c1 ZINC000084653935 562747087 /nfs/dbraw/zinc/74/70/87/562747087.db2.gz GZVDERFVDSHSCO-UHFFFAOYSA-N 0 2 557.540 6.202 1 5 KKBFLN O=C(O)c1c2sc3ccccc3n2c2cc(N3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)c(F)cc2c1=O ZINC000101144680 562809443 /nfs/dbraw/zinc/80/94/43/562809443.db2.gz YKMNUNYUQBSOKF-UHFFFAOYSA-N 0 2 563.010 5.643 1 5 KKBFLN CCCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103169396 562814737 /nfs/dbraw/zinc/81/47/37/562814737.db2.gz GJNCCIYTXLBJDU-WWNGRIQCSA-N 0 2 532.574 5.775 1 5 KKBFLN O=C1C[C@@H](c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)Oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc(O)c21 ZINC000150612309 562848551 /nfs/dbraw/zinc/84/85/51/562848551.db2.gz KNTLMZMLDZRGAX-QHCPKHFHSA-N 0 2 740.434 8.354 1 5 KKBFLN COc1ccc(CN(CC[N@H+](C)CCNC(=O)c2ccc(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c2ccccn2)cc1 ZINC000028248036 561910885 /nfs/dbraw/zinc/91/08/85/561910885.db2.gz JUBIZZJGPDRTNO-UHFFFAOYSA-N 0 2 672.738 5.741 1 5 KKBFLN COc1ccc(CN(CC[N@@H+](C)CCNC(=O)c2ccc(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c2ccccn2)cc1 ZINC000028248036 561910886 /nfs/dbraw/zinc/91/08/86/561910886.db2.gz JUBIZZJGPDRTNO-UHFFFAOYSA-N 0 2 672.738 5.741 1 5 KKBFLN O=c1c2c([nH]n1-c1ccc([N+](=O)[O-])cc1)C=C(c1ccc(F)cc1)C[C@@H]2c1ccc(Br)cc1 ZINC000096929728 562803128 /nfs/dbraw/zinc/80/31/28/562803128.db2.gz VWOOWIJOBFDXSJ-JOCHJYFZSA-N 0 2 506.331 6.052 1 5 KKBFLN O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1cc3c(cc1-2)N[C@H](c1ccc([N+](=O)[O-])cc1)C1C(=O)NC(=S)N=C31 ZINC000150540357 562844166 /nfs/dbraw/zinc/84/41/66/562844166.db2.gz PUTRBDOXNQXVEL-FGZHOGPDSA-N 0 2 626.636 5.359 1 5 KKBFLN C[N@H+]1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1nn(CCCNC(=S)Nc3ccc(-c4c5ccc(O)cc5oc5cc(=O)ccc4-5)c(C(=O)[O-])c3)c3ccccc31)C2 ZINC000150594985 562846557 /nfs/dbraw/zinc/84/65/57/562846557.db2.gz SDFVJNYZXNDMQD-PBROBROCSA-N 0 2 744.874 6.440 1 5 KKBFLN C[N@@H+]1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1nn(CCCNC(=S)Nc3ccc(-c4c5ccc(O)cc5oc5cc(=O)ccc4-5)c(C(=O)[O-])c3)c3ccccc31)C2 ZINC000150594985 562846558 /nfs/dbraw/zinc/84/65/58/562846558.db2.gz SDFVJNYZXNDMQD-PBROBROCSA-N 0 2 744.874 6.440 1 5 KKBFLN O=C1C[C@H](c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc2)Oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc(O)c21 ZINC000150612316 562848562 /nfs/dbraw/zinc/84/85/62/562848562.db2.gz PQQWNGBULDOTTM-LJQANCHMSA-N 0 2 809.324 9.661 1 5 KKBFLN O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2c1=O ZINC000169308511 562854091 /nfs/dbraw/zinc/85/40/91/562854091.db2.gz NDIIAIKTUPHSPP-UHFFFAOYSA-N 0 2 501.517 6.164 1 5 KKBFLN CC=c1c(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1[nH+]2)c(C=O)c6CC)c(C)c5c(=O)c4C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]3C ZINC000100774811 571819819 /nfs/dbraw/zinc/81/98/19/571819819.db2.gz PROPHBCDMQAJMH-AIRMCSRUSA-N 0 2 606.679 6.432 1 5 endogenous,in-man KKBFLN O=C(Nc1ccc([N+](=O)[O-])cc1O)c1ccc(-c2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3O)cc2)cc1 ZINC000012403144 561710694 /nfs/dbraw/zinc/71/06/94/561710694.db2.gz KXHJJGHETQKHMD-UHFFFAOYSA-N 0 2 514.450 5.086 1 5 KKBFLN COc1cc(OC)c2c(c1)c(-c1c(OC)cc3cc(O)c4c(=O)cc(C)oc4c3c1OC)c1oc(C)cc(O)c-1c2=O ZINC000042804389 562088757 /nfs/dbraw/zinc/08/87/57/562088757.db2.gz FFNPXDMNZBCNMN-UHFFFAOYSA-N 0 2 570.550 5.935 1 5 in-vitro KKBFLN COc1cc(OC)c2c(c1)c(-c1c(OC)cc3cc(O)c4c(=O)cc(C)oc4c3c1OC)c(O)c1c(=O)cc(C)oc12 ZINC000044280734 562652943 /nfs/dbraw/zinc/65/29/43/562652943.db2.gz ADLOVFYPOQTFMO-UHFFFAOYSA-N 0 2 570.550 5.935 1 5 in-vitro KKBFLN CCOC(=O)C1(C)CCCC2(C)C3CCC4(C)CC3(CCC12)c1cn(C(=S)Nc2ccccc2[N+](=O)[O-])nc14 ZINC000095591137 562775529 /nfs/dbraw/zinc/77/55/29/562775529.db2.gz HUAYMOHOXLAIGP-AWXAYHHUSA-N 0 2 550.725 6.515 1 5 KKBFLN O=c1c2c([nH]n1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C=C(c1ccc(F)cc1)C[C@@H]2c1ccc(Br)cc1 ZINC000096929734 562803119 /nfs/dbraw/zinc/80/31/19/562803119.db2.gz NXNFSMGZKNWGHP-HXUWFJFHSA-N 0 2 551.328 5.960 1 5 KKBFLN O=c1c2c([nH]n1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C=C(c1ccc(F)cc1)C[C@H]2c1ccc(Br)cc1 ZINC000096929733 562803135 /nfs/dbraw/zinc/80/31/35/562803135.db2.gz NXNFSMGZKNWGHP-FQEVSTJZSA-N 0 2 551.328 5.960 1 5 KKBFLN O=c1c(-c2ccccc2)c(O)c2ccc([N+](=O)[O-])cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000102208972 562812942 /nfs/dbraw/zinc/81/29/42/562812942.db2.gz JGRIJLIBOGXMCX-UHFFFAOYSA-N 0 2 516.517 5.178 1 5 KKBFLN CCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103169284 562814777 /nfs/dbraw/zinc/81/47/77/562814777.db2.gz LWROWIYVIJYLTF-BCGDRIGESA-N 0 2 518.547 5.385 1 5 KKBFLN O=[N+]([O-])c1ccc(-c2csc(Nc3nc(Nc4ccc(F)c(Cl)c4)nc(Nc4ccc(F)c(Cl)c4)n3)n2)cc1 ZINC000103204273 562816349 /nfs/dbraw/zinc/81/63/49/562816349.db2.gz KUKMJBJMIYRSGA-UHFFFAOYSA-N 0 2 587.399 7.719 1 5 KKBFLN O=c1cc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc2oc(-c3ccc(O)cc3)cc(O)c1-2 ZINC000103291537 562824238 /nfs/dbraw/zinc/82/42/38/562824238.db2.gz OTTJKPPMDSXKNA-UHFFFAOYSA-N 0 2 504.329 5.499 1 5 KKBFLN O=C1C[C@@H](c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc2)Oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc(O)c21 ZINC000150612313 562848564 /nfs/dbraw/zinc/84/85/64/562848564.db2.gz PQQWNGBULDOTTM-IBGZPJMESA-N 0 2 809.324 9.661 1 5 KKBFLN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(-n2ccc3c2cccc3-c2ccc(C(F)(F)F)cc2)c1 ZINC000169307536 562853828 /nfs/dbraw/zinc/85/38/28/562853828.db2.gz OONFZBRZWOTLPV-UHFFFAOYSA-N 0 2 537.519 7.025 1 5 KKBFLN O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O ZINC000169308521 562854087 /nfs/dbraw/zinc/85/40/87/562854087.db2.gz OSENISKCTMRQQR-UHFFFAOYSA-N 0 2 537.497 6.443 1 5 KKBFLN CC=c1c(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1[nH+]2)c(C=O)c6CC)c(C)c5c(=O)c4C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]3C ZINC000100076290 571802273 /nfs/dbraw/zinc/80/22/73/571802273.db2.gz PROPHBCDMQAJMH-UFPZPJHESA-N 0 2 606.679 6.432 1 5 endogenous,in-man KKBFLN CC=c1c(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1[nH+]2)c(C=O)c6CC)c(C)c5c(=O)c4C(=O)OC)[C@@H](CCC(=O)[O-])[C@H]3C ZINC000100774812 571819853 /nfs/dbraw/zinc/81/98/53/571819853.db2.gz PROPHBCDMQAJMH-FVAKTVKYSA-N 0 2 606.679 6.432 1 5 endogenous,in-man KKBFLN Oc1c(Br)cc(-c2c3c4ccccc4sc3c(Br)c3ccccc32)cc1Br ZINC000026959662 561829552 /nfs/dbraw/zinc/82/95/52/561829552.db2.gz COZBGFUHIPXOOR-UHFFFAOYSA-N 0 2 563.108 8.868 1 5 KKBFLN COc1cc(OC)c2c(O)c3c(c(-c4c(OC)cc5cc6oc(C)cc(O)c-6c(=O)c5c4OC)c2c1)O[C@@](C)(O)CC3=O ZINC000085550327 560071775 /nfs/dbraw/zinc/07/17/75/560071775.db2.gz AMDZXTMMLFPGSD-JGCGQSQUSA-N 0 2 588.565 5.194 1 5 endogenous,in-man KKBFLN O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CC[NH+]([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000044307573 562654032 /nfs/dbraw/zinc/65/40/32/562654032.db2.gz JEGHIODKJOMECZ-WJOKGBTCSA-N 0 2 613.045 6.301 1 5 KKBFLN CCOC(=O)[C@H](Cc1cc([N+](=O)[O-])c(Oc2ccc(OC)c(Cc3ccc(OC)c(C(C)C)c3)c2)c([N+](=O)[O-])c1)NC(=O)C(F)(F)F ZINC000049917989 562694278 /nfs/dbraw/zinc/69/42/78/562694278.db2.gz GDKDVSLQKDESOO-QHCPKHFHSA-N 0 2 663.602 6.179 1 5 KKBFLN COc1ccc2cc(CCC(=O)C[C@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3cccc([N+](=O)[O-])c3)ccc2c1 ZINC000073330450 562738128 /nfs/dbraw/zinc/73/81/28/562738128.db2.gz FQPHYQSKNCIXFL-HKBQPEDESA-N 0 2 614.680 6.599 1 5 KKBFLN COc1cc2c(c3oc4cc(Br)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 ZINC000095550397 562760145 /nfs/dbraw/zinc/76/01/45/562760145.db2.gz RWRLYVJNOCZFHK-BNAGAOJLSA-N 0 2 781.649 6.628 1 5 KKBFLN Cc1ccccc1-c1cc(C(=O)NCc2cccc(Br)c2)nn1C[C@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000095570489 562768204 /nfs/dbraw/zinc/76/82/04/562768204.db2.gz QUHSUTUFQIBWSO-HSZRJFAPSA-N 0 2 574.435 5.652 3 5 KKBFLN CCOC(=O)C1(C)CCCC2(C)C3CCC4(C)CC3(CCC12)c1cn(C(=S)Nc2cccc([N+](=O)[O-])c2)nc14 ZINC000095591328 562775605 /nfs/dbraw/zinc/77/56/05/562775605.db2.gz GKTMJRYNOCXBBU-AWXAYHHUSA-N 0 2 550.725 6.515 1 5 KKBFLN O=C(O)c1c2sc3ccccc3n2c2cc(N3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)c([N+](=O)[O-])cc2c1=O ZINC000101145907 562809473 /nfs/dbraw/zinc/80/94/73/562809473.db2.gz CENRCWOGSHCXFS-UHFFFAOYSA-N 0 2 590.017 5.412 1 5 KKBFLN O=C([O-])c1c2sc3ccccc3n2c2cc(N3CC[NH+]([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000101146263 562809527 /nfs/dbraw/zinc/80/95/27/562809527.db2.gz FBJFIBZGNZBQSD-SSEXGKCCSA-N 0 2 625.106 6.839 1 5 KKBFLN C[N@H+]1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1nn(CCCCNC(=S)Nc3ccc(-c4c5ccc(O)cc5oc5cc(=O)ccc4-5)c(C(=O)[O-])c3)c3ccccc31)C2 ZINC000150594987 562846569 /nfs/dbraw/zinc/84/65/69/562846569.db2.gz MHNNUCFPEURPIX-OJXFFNQFSA-N 0 2 758.901 6.830 1 5 KKBFLN C[N@@H+]1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1nn(CCCCNC(=S)Nc3ccc(-c4c5ccc(O)cc5oc5cc(=O)ccc4-5)c(C(=O)[O-])c3)c3ccccc31)C2 ZINC000150594987 562846570 /nfs/dbraw/zinc/84/65/70/562846570.db2.gz MHNNUCFPEURPIX-OJXFFNQFSA-N 0 2 758.901 6.830 1 5 KKBFLN O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2c1=O ZINC000169308513 562854101 /nfs/dbraw/zinc/85/41/01/562854101.db2.gz HRAKBXWULKBXSZ-UHFFFAOYSA-N 0 2 551.524 7.044 1 5 KKBFLN C[C@@]([NH3+])(CCc1ccc(OCCCCCCCCCCCNc2ccc([N+](=O)[O-])c3nonc32)cc1)CO[P@@](=O)([O-])O ZINC000028566881 561936428 /nfs/dbraw/zinc/93/64/28/561936428.db2.gz KPWIKEPVWRXDHZ-MUUNZHRXSA-N 0 2 607.645 5.892 1 5 KKBFLN C[C@@]([NH3+])(CCc1ccc(OCCCCCCCCCCCNc2ccc([N+](=O)[O-])c3nonc32)cc1)CO[P@](=O)([O-])O ZINC000028566881 561936431 /nfs/dbraw/zinc/93/64/31/561936431.db2.gz KPWIKEPVWRXDHZ-MUUNZHRXSA-N 0 2 607.645 5.892 1 5 KKBFLN CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc([N+](=O)[O-])c(N3CC[NH+]([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)nc21 ZINC000028867414 561973580 /nfs/dbraw/zinc/97/35/80/561973580.db2.gz IBDXIFKTSHVGQD-VWLOTQADSA-N 0 2 576.053 5.323 1 5 KKBFLN COc1ccc(C[C@H]2C3=C(CCCC3)CCN2c2cc3c(cc2F)c(=O)c(C(=O)O)c2sc4ccccc4n23)cc1 ZINC000102169411 562812831 /nfs/dbraw/zinc/81/28/31/562812831.db2.gz OWVYDHGQWJRREQ-SANMLTNESA-N 0 2 568.670 7.205 1 5 KKBFLN CCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103169282 562814696 /nfs/dbraw/zinc/81/46/96/562814696.db2.gz LWROWIYVIJYLTF-CRYHJCRISA-N 0 2 518.547 5.385 1 5 KKBFLN CCCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103169393 562814762 /nfs/dbraw/zinc/81/47/62/562814762.db2.gz GJNCCIYTXLBJDU-NPWCAHBGSA-N 0 2 532.574 5.775 1 5 KKBFLN O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O ZINC000169308522 562854095 /nfs/dbraw/zinc/85/40/95/562854095.db2.gz YJMDAPVYCPLVJW-UHFFFAOYSA-N 0 2 587.504 7.322 1 5 KKBFLN O=S(=O)(NC(=S)NCc1ccccc1)c1ccc(N2N=C(c3ccco3)C[C@H]2c2c3ccccc3cc3ccccc32)cc1 ZINC000473123279 562899551 /nfs/dbraw/zinc/89/95/51/562899551.db2.gz VARYYKGYXQLULK-YTTGMZPUSA-N 0 2 616.768 7.295 1 5 KKBFLN COc1cc(OC)c2c(c1)c(-c1c(OC)cc3cc4c(c(O)c3c1OC)C(=O)C[C@](C)(O)O4)c1oc(C)cc(O)c-1c2=O ZINC000059353055 560083136 /nfs/dbraw/zinc/08/31/36/560083136.db2.gz XQLGSHUQZMPBGG-JGCGQSQUSA-N 0 2 588.565 5.194 1 5 endogenous,in-man KKBFLN COc1ccc2cc(CCC(=O)C[C@@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3cccc([N+](=O)[O-])c3)ccc2c1 ZINC000073330453 562738089 /nfs/dbraw/zinc/73/80/89/562738089.db2.gz FQPHYQSKNCIXFL-WJOKGBTCSA-N 0 2 614.680 6.599 1 5 KKBFLN CCOC1=C2CN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3cccc(Cl)c3)C[C@@H]2N(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@H](c2ccccc2)C1 ZINC000095570440 562768217 /nfs/dbraw/zinc/76/82/17/562768217.db2.gz ZZKCGKNLCXXPEO-ZDCRTTOTSA-N 0 2 708.258 7.187 3 5 KKBFLN O=C([O-])c1c2sc3ccccc3n2c2cc(N3CC[NH+]([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c(F)cc2c1=O ZINC000101145065 562809440 /nfs/dbraw/zinc/80/94/40/562809440.db2.gz RPKALAPYIUPQRW-SSEXGKCCSA-N 0 2 598.099 7.070 1 5 KKBFLN CC(C)(C)NC(=O)[C@H]1c2ccccc2CCN1c1cc2c(cc1F)c(=O)c(C(=O)O)c1sc3ccccc3n12 ZINC000101145168 562809449 /nfs/dbraw/zinc/80/94/49/562809449.db2.gz HYFLSANCNXFMJZ-RUZDIDTESA-N 0 2 543.620 5.523 1 5 KKBFLN CC(C)(C)NC(=O)[C@@H]1c2ccccc2CCN1c1cc2c(cc1F)c(=O)c(C(=O)O)c1sc3ccccc3n12 ZINC000101145163 562809470 /nfs/dbraw/zinc/80/94/70/562809470.db2.gz HYFLSANCNXFMJZ-VWLOTQADSA-N 0 2 543.620 5.523 1 5 KKBFLN O=c1cc(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)cc2oc(-c3ccc(Oc4c([N+](=O)[O-])cc([N+](=O)[O-])cc4C(F)(F)F)cc3)cc(O)c1-2 ZINC000150612288 562848577 /nfs/dbraw/zinc/84/85/77/562848577.db2.gz LDXKSJWWEDPFAQ-UHFFFAOYSA-N 0 2 738.418 8.421 1 5 KKBFLN O=C(O)c1cn(CC(F)(F)F)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O ZINC000169308517 562854110 /nfs/dbraw/zinc/85/41/10/562854110.db2.gz NOUHRCNMVNFEGH-UHFFFAOYSA-N 0 2 511.406 5.817 1 5 KKBFLN O=c1cc2occ(-c3ccc(Cl)c(Cl)c3)c(=O)c2c2occ(-c3ccc(Cl)c(Cl)c3)c(O)c1-2 ZINC000653870736 562916400 /nfs/dbraw/zinc/91/64/00/562916400.db2.gz OIHCTAQJARVNHI-UHFFFAOYSA-N 0 2 520.151 7.553 1 5 KKBFLN COc1ccc(CN(CC[N@H+](C)CCCCNC(=O)c2ccc(C(=O)[O-])c(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c2)c2ccccn2)cc1 ZINC000028245387 561910699 /nfs/dbraw/zinc/91/06/99/561910699.db2.gz VNUWOUCEBGHEKF-UHFFFAOYSA-N 0 2 700.792 6.521 1 5 KKBFLN COc1ccc(CN(CC[N@@H+](C)CCCCNC(=O)c2ccc(C(=O)[O-])c(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c2)c2ccccn2)cc1 ZINC000028245387 561910701 /nfs/dbraw/zinc/91/07/01/561910701.db2.gz VNUWOUCEBGHEKF-UHFFFAOYSA-N 0 2 700.792 6.521 1 5 KKBFLN O=C([O-])c1cn(-c2ccc(F)cc2)c2nc(N3CC[NH+]([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000028867399 561973589 /nfs/dbraw/zinc/97/35/89/561973589.db2.gz PUMZAHUMSPAOMO-NDEPHWFRSA-N 0 2 614.033 5.696 1 5 KKBFLN CCCCCCn1c[nH+]cc1[C@H]1O[C@@H](C(C)(C)Oc2ccc(C)cc2[N+](=O)[O-])OC[C@H]1C/C=C\CCC(=O)[O-] ZINC000036242161 562052149 /nfs/dbraw/zinc/05/21/49/562052149.db2.gz COOJSXJHFBIVLU-CZWRYMPDSA-N 0 2 543.661 6.379 1 5 KKBFLN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(-c4ccc(F)cc4)ccc32)ccc1NCCSc1ccccc1 ZINC000066122861 562712434 /nfs/dbraw/zinc/71/24/34/562712434.db2.gz WKCIAPXBSZRGIF-UHFFFAOYSA-N 0 2 575.647 6.349 1 5 KKBFLN CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](C[NH+]1CCCC1)c1ccc(NC(=S)Nc2ccc(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)cc1 ZINC000095539772 562755273 /nfs/dbraw/zinc/75/52/73/562755273.db2.gz XJOLOTRJMYOCGB-BHVANESWSA-N 0 2 795.745 8.922 1 5 KKBFLN CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](C[NH+]1CCCC1)c1cccc(NC(=S)Nc2ccc(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c1 ZINC000095540575 562755806 /nfs/dbraw/zinc/75/58/06/562755806.db2.gz BNQHZDZAQDLXCJ-PSXMRANNSA-N 0 2 795.745 8.922 1 5 KKBFLN CCc1c(C)c2cc3nc(cc4[nH]c(c(CC(=O)OC)c5nc(cc1[nH]2)c(C)c5C(=O)OC)c(CCC(=O)OC)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC ZINC000095613276 562786182 /nfs/dbraw/zinc/78/61/82/562786182.db2.gz HRYQLXGDUWLYBO-HQLCZOSHSA-N 0 2 778.859 5.931 1 5 KKBFLN COc1cc2c(cc1OC)CN(c1cc3c(cc1F)c(=O)c(C(=O)O)c1sc4ccccc4n13)CC2 ZINC000102181821 562812887 /nfs/dbraw/zinc/81/28/87/562812887.db2.gz YPYMSKWHEOSXGX-UHFFFAOYSA-N 0 2 504.539 5.085 1 5 KKBFLN O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccccc1[N+](=O)[O-])Nc1cc3c(cc1-2)N[C@H](c1ccccc1[N+](=O)[O-])c1c(O)nc(=S)[nH]c1-3 ZINC000150540321 562844163 /nfs/dbraw/zinc/84/41/63/562844163.db2.gz CLJJIBOHMJACHN-SZPZYZBQSA-N 0 2 626.636 5.359 1 5 KKBFLN O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccccc1[N+](=O)[O-])Nc1cc3c(cc1-2)N[C@@H](c1ccccc1[N+](=O)[O-])c1c(O)nc(=S)[nH]c1-3 ZINC000150540321 562844164 /nfs/dbraw/zinc/84/41/64/562844164.db2.gz CLJJIBOHMJACHN-SZPZYZBQSA-N 0 2 626.636 5.359 1 5 KKBFLN O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(F)c(F)cc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000028870792 561974107 /nfs/dbraw/zinc/97/41/07/561974107.db2.gz AENRPVCRFWMCPW-UHFFFAOYSA-N 0 2 502.282 5.233 1 5 KKBFLN CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc([N+](=O)[O-])c(N3CC[NH+]([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)cc21 ZINC000044281091 562653002 /nfs/dbraw/zinc/65/30/02/562653002.db2.gz WOYHVLDENCIVMO-NDEPHWFRSA-N 0 2 575.065 5.928 1 5 KKBFLN COc1cc(OC)c2c(c1)c(-c1c(OC)cc3cc4oc(C)cc(O)c-4c(=O)c3c1OC)c1oc(C)cc(O)c-1c2=O ZINC000044351309 562654600 /nfs/dbraw/zinc/65/46/00/562654600.db2.gz QAHRSPAZSGMZMT-UHFFFAOYSA-N 0 2 570.550 5.935 1 5 endogenous,in-man KKBFLN COc1ccc(CN(CC[N@H+](C)CCCCCCCCNC(=O)c2ccc(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c2ccccn2)cc1 ZINC000095607105 562782645 /nfs/dbraw/zinc/78/26/45/562782645.db2.gz RMABJXDRZPHEJF-UHFFFAOYSA-N 0 2 756.900 8.081 1 5 KKBFLN COc1ccc(CN(CC[N@@H+](C)CCCCCCCCNC(=O)c2ccc(-c3c4ccc(O)cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c2ccccn2)cc1 ZINC000095607105 562782646 /nfs/dbraw/zinc/78/26/46/562782646.db2.gz RMABJXDRZPHEJF-UHFFFAOYSA-N 0 2 756.900 8.081 1 5 KKBFLN O=C([O-])c1c2sc3ccccc3n2c2cc(N3CC[NH+]([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c(F)cc2c1=O ZINC000101145062 562809476 /nfs/dbraw/zinc/80/94/76/562809476.db2.gz RPKALAPYIUPQRW-PMERELPUSA-N 0 2 598.099 7.070 1 5 KKBFLN COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)c2sc4ccccc4n23)cc1 ZINC000102162101 562812798 /nfs/dbraw/zinc/81/27/98/562812798.db2.gz HOLXEMWCEUXOHZ-RUZDIDTESA-N 0 2 595.677 6.974 1 5 KKBFLN O=c1c(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc2oc(-c3ccccc3)cc(O)c1-2 ZINC000150612292 562848560 /nfs/dbraw/zinc/84/85/60/562848560.db2.gz QOPCJPHSPVTXPK-UHFFFAOYSA-N 0 2 738.418 8.421 1 5 KKBFLN