smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)[C@]1(CO)C=C[C@@]2(C)O1 ZINC000004672921 204152400 /nfs/dbraw/zinc/15/24/00/204152400.db2.gz RJWYYAXLVRFRJK-BQGCOEIASA-N 0 0 360.322 0.799 40 5 FCBBRN Nc1cccc(S(=O)(=O)N[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000005616292 204218202 /nfs/dbraw/zinc/21/82/02/204218202.db2.gz XJFZMYQMBQILKK-LSDHHAIUSA-N 0 0 367.383 0.550 40 5 FCBBRN CN(C)n1ccc2nc3ccn(CCN4CCOCC4)c(=O)c3cc2c1=O ZINC000040398683 205068864 /nfs/dbraw/zinc/06/88/64/205068864.db2.gz AKIZMYLXNISVSC-UHFFFAOYSA-N 0 0 369.425 0.241 40 5 FCBBRN CCn1cc(S(=O)(=O)NCCCn2nc([N+](=O)[O-])cc2C)c(C)n1 ZINC000036615087 487801344 /nfs/dbraw/zinc/80/13/44/487801344.db2.gz GPMLLKFUWZYJDE-UHFFFAOYSA-N 0 0 356.408 0.993 40 5 FCBBRN CC(=O)O[C@@H]1[C@@H](O)CO[C@H](Oc2ccccc2[N+](=O)[O-])[C@H]1OC(C)=O ZINC000584578733 491707959 /nfs/dbraw/zinc/70/79/59/491707959.db2.gz OPXWOTRGXPBRCG-PMOUVXMZSA-N 0 0 355.299 0.554 40 5 FCBBRN CN1CC[NH+]([C@H](CC(=O)Nc2ccc(N)c([N+](=O)[O-])c2)C(=O)[O-])CC1 ZINC000065090399 205317317 /nfs/dbraw/zinc/31/73/17/205317317.db2.gz XZVUOMPDTGHKIY-CYBMUJFWSA-N 0 0 351.363 0.206 40 5 FCBBRN CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(N)=O ZINC000409131791 230014772 /nfs/dbraw/zinc/01/47/72/230014772.db2.gz OXHKXJPXAZZQMH-UHFFFAOYSA-N 0 0 364.387 0.714 40 5 FCBBRN CN1C(=O)N(C)C(=O)C(Nc2ccc([N+](=O)[O-])cc2)(SCCO)C1=O ZINC000005393003 204207137 /nfs/dbraw/zinc/20/71/37/204207137.db2.gz MWOMTELXHKEHDM-UHFFFAOYSA-N 0 0 368.371 0.479 40 5 FCBBRN COc1cc(O)c([C@@H](CO)[C@@H](O)CO)c2oc3cccc(O)c3c(=O)c12 ZINC000014694894 206313000 /nfs/dbraw/zinc/31/30/00/206313000.db2.gz WHNAJPFARNBVDZ-KWQFWETISA-N 0 0 362.334 0.795 40 5 biogenic,in-vitro FCBBRN C/C=C1/C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23 ZINC000019799816 526308227 /nfs/dbraw/zinc/30/82/27/526308227.db2.gz IDIMIWQPUHURPV-HINUTUINSA-N 0 0 367.398 0.178 40 5 FCBBRN NC(=O)[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)[C@H]([NH3+])Cc1ccccc1 ZINC000001579643 204013908 /nfs/dbraw/zinc/01/39/08/204013908.db2.gz XGOKAPWRMOFBPN-KGLIPLIRSA-N 0 0 372.381 0.383 40 5 FCBBRN Cn1c(=O)c2c(Cl)c([N+](=O)[O-])c(=O)n(-c3ccccc3)c2n(C)c1=O ZINC000002564996 204045469 /nfs/dbraw/zinc/04/54/69/204045469.db2.gz BYQILSRTYMEYSQ-UHFFFAOYSA-N 0 0 362.729 0.950 40 5 FCBBRN CNC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)NC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000036619668 487801557 /nfs/dbraw/zinc/80/15/57/487801557.db2.gz FLDMLTBKDNCSFC-ZJOBFFGXSA-N 0 0 363.370 0.127 40 5 FCBBRN CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NCc1ccc([N+](=O)[O-])cc1 ZINC000575419929 491553480 /nfs/dbraw/zinc/55/34/80/491553480.db2.gz AVFFKKNPZFKQKI-QWHCGFSZSA-N 0 0 357.388 0.596 40 5 FCBBRN COCC(=O)NC1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000004909065 206185088 /nfs/dbraw/zinc/18/50/88/206185088.db2.gz QUWDJORDIWTTIZ-UHFFFAOYSA-N 0 0 350.375 0.760 40 5 FCBBRN COC(=O)c1nc(N)nc(C(=O)OC)c1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000001588005 204013685 /nfs/dbraw/zinc/01/36/85/204013685.db2.gz ALRVPSJKZUTSMT-UHFFFAOYSA-N 0 0 360.282 0.771 40 5 FCBBRN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)[C@]1(C)C=C[C@@]2(CO)O1 ZINC000004672920 204153184 /nfs/dbraw/zinc/15/31/84/204153184.db2.gz RJWYYAXLVRFRJK-OMNBBPDLSA-N 0 0 360.322 0.799 40 5 FCBBRN CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=C/[N+](=O)[O-])OC(C)=O ZINC000004915994 204175346 /nfs/dbraw/zinc/17/53/46/204175346.db2.gz ULOLEEKLIUKACL-LHHWMGCDSA-N 0 0 361.303 0.135 40 5 FCBBRN CNC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)NC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000036619671 204610295 /nfs/dbraw/zinc/61/02/95/204610295.db2.gz FLDMLTBKDNCSFC-ZOMKSWQUSA-N 0 0 363.370 0.127 40 5 FCBBRN C[NH+]1CCN(CCCNS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000216401720 206358093 /nfs/dbraw/zinc/35/80/93/206358093.db2.gz IHGWMEORSLQELC-UHFFFAOYSA-N 0 0 356.448 0.652 40 5 FCBBRN Cc1cc(-n2cnc3c2ncnc3N(CCO)CCO)ccc1[N+](=O)[O-] ZINC000001657429 229147060 /nfs/dbraw/zinc/14/70/60/229147060.db2.gz VYABGOCAUSAWSN-UHFFFAOYSA-N 0 0 358.358 0.823 40 5 FCBBRN Cc1cc([N+](=O)[O-])ccc1N1C(=O)C[C@@H](N2CCC(C(N)=O)CC2)C1=O ZINC000017074199 229148628 /nfs/dbraw/zinc/14/86/28/229148628.db2.gz LVPQJWNYTQHCAM-CQSZACIVSA-N 0 0 360.370 0.732 40 5 FCBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H](C(=O)[O-])[NH+]1CCN(C)CC1 ZINC000022997044 487629082 /nfs/dbraw/zinc/62/90/82/487629082.db2.gz OIFFSUNNAVKSFQ-AWEZNQCLSA-N 0 0 350.375 0.932 40 5 FCBBRN CCOC(=O)C(=O)c1cc(C(=O)C(=O)OCC)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004265541 204130238 /nfs/dbraw/zinc/13/02/38/204130238.db2.gz XBDCUJZSLBKLHT-UHFFFAOYSA-N 0 0 368.254 0.995 40 5 FCBBRN COCCCNC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000010335470 229149022 /nfs/dbraw/zinc/14/90/22/229149022.db2.gz VYXBQHZTBVRXEV-UHFFFAOYSA-N 0 0 359.404 0.822 40 5 FCBBRN COCC(=O)NC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000004910193 487482274 /nfs/dbraw/zinc/48/22/74/487482274.db2.gz XYBWOESOSGUPGZ-UHFFFAOYSA-N 0 0 357.388 0.511 40 5 FCBBRN CNC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)NC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000036619669 487801980 /nfs/dbraw/zinc/80/19/80/487801980.db2.gz FLDMLTBKDNCSFC-SZOQZIPDSA-N 0 0 363.370 0.127 40 5 FCBBRN O=C(CNC(=O)c1ccco1)NCC(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000001838837 206685102 /nfs/dbraw/zinc/68/51/02/206685102.db2.gz GBPFFNBTCIQVIT-UHFFFAOYSA-N 0 0 361.310 0.777 40 5 FCBBRN COc1cc(O)c([C@@H](CO)[C@H](O)CO)c2oc3cccc(O)c3c(=O)c12 ZINC000014694898 487574341 /nfs/dbraw/zinc/57/43/41/487574341.db2.gz WHNAJPFARNBVDZ-GZMMTYOYSA-N 0 0 362.334 0.795 40 5 biogenic,in-vitro FCBBRN COC(=O)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)OC)C(=O)C[C@@]1(C)O ZINC000101509239 209228206 /nfs/dbraw/zinc/22/82/06/209228206.db2.gz WGETYYLVMDBIRH-VWPFQQQWSA-N 0 0 365.338 0.981 40 5 FCBBRN COC(=O)c1c([N+](=O)[O-])ncn1[C@H]1C[C@@H](OC(C)=O)[C@H](COC(C)=O)O1 ZINC000004963337 207066667 /nfs/dbraw/zinc/06/66/67/207066667.db2.gz NWWXMPJWFOFGCK-OUAUKWLOSA-N 0 0 371.302 0.360 40 5 FCBBRN Cc1ccc(NC(=O)C[C@@H]([NH2+]CCOCCO)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000039880993 208214661 /nfs/dbraw/zinc/21/46/61/208214661.db2.gz GKCHUVYURZDUGM-GFCCVEGCSA-N 0 0 355.347 0.284 40 5 FCBBRN Cc1nn(CS(=O)(=O)CC(=O)NCc2ccco2)c(C)c1[N+](=O)[O-] ZINC000008782532 487520683 /nfs/dbraw/zinc/52/06/83/487520683.db2.gz OVZZMIPWTVRBCR-UHFFFAOYSA-N 0 0 356.360 0.690 40 5 FCBBRN COC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000013597254 487564355 /nfs/dbraw/zinc/56/43/55/487564355.db2.gz WGETYYLVMDBIRH-FHIRATQRSA-N 0 0 365.338 0.981 40 5 FCBBRN Cc1ccc(N2C(=O)C[C@H](N3CCC(C(N)=O)CC3)C2=O)cc1[N+](=O)[O-] ZINC000014607393 487574506 /nfs/dbraw/zinc/57/45/06/487574506.db2.gz QXQABHUSWAUMQN-AWEZNQCLSA-N 0 0 360.370 0.732 40 5 FCBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H](C(=O)[O-])[NH+]1CCN(C)CC1 ZINC000022997047 487628544 /nfs/dbraw/zinc/62/85/44/487628544.db2.gz OIFFSUNNAVKSFQ-CQSZACIVSA-N 0 0 350.375 0.932 40 5 FCBBRN NC(=O)[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)[C@H]([NH3+])Cc1ccccc1 ZINC000001579645 487470135 /nfs/dbraw/zinc/47/01/35/487470135.db2.gz XGOKAPWRMOFBPN-ZIAGYGMSSA-N 0 0 372.381 0.383 40 5 FCBBRN O=[N+]([O-])c1ccc(CCn2cnc3c2ncnc3N(CCO)CCO)cc1 ZINC000001609793 487470158 /nfs/dbraw/zinc/47/01/58/487470158.db2.gz YVJKZVVEUUULMI-UHFFFAOYSA-N 0 0 372.385 0.768 40 5 FCBBRN CCn1cc(NC(=O)CCn2cc(Cl)c([N+](=O)[O-])n2)c(C(N)=O)n1 ZINC000002781146 487470420 /nfs/dbraw/zinc/47/04/20/487470420.db2.gz GDZWYIUPNFOTPZ-UHFFFAOYSA-N 0 0 355.742 0.789 40 5 FCBBRN COc1cc(O)c([C@H](CO)[C@H](O)CO)c2oc3cccc(O)c3c(=O)c12 ZINC000014694900 487574395 /nfs/dbraw/zinc/57/43/95/487574395.db2.gz WHNAJPFARNBVDZ-LDYMZIIASA-N 0 0 362.334 0.795 40 5 biogenic,in-vitro FCBBRN CNC(=O)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)NC)C(=O)C[C@]1(C)O ZINC000015081136 529911318 /nfs/dbraw/zinc/91/13/18/529911318.db2.gz FLDMLTBKDNCSFC-LOUJCGABSA-N 0 0 363.370 0.127 40 5 FCBBRN Cc1cc([N+](=O)[O-])c(NC[C@@H](O)[C@H](O)[C@H](O)CO)cc1Br ZINC000004774484 229146757 /nfs/dbraw/zinc/14/67/57/229146757.db2.gz LSZRKFXYHZKZCR-UTUOFQBUSA-N 0 0 365.180 0.153 40 5 FCBBRN Cc1cc([N+](=O)[O-])ccc1N1C(=O)C[C@H](N2CCC(C(N)=O)CC2)C1=O ZINC000104015345 229162203 /nfs/dbraw/zinc/16/22/03/229162203.db2.gz LVPQJWNYTQHCAM-AWEZNQCLSA-N 0 0 360.370 0.732 40 5 FCBBRN NS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(N)(=O)=O)ccc21 ZINC000002184288 487470216 /nfs/dbraw/zinc/47/02/16/487470216.db2.gz OLVHZDHRZMECBV-UHFFFAOYSA-N 0 0 354.365 0.241 40 5 FCBBRN CN1CC[NH+]([C@@H](CC(=O)Nc2ccc(N)c([N+](=O)[O-])c2)C(=O)[O-])CC1 ZINC000065090398 488315954 /nfs/dbraw/zinc/31/59/54/488315954.db2.gz XZVUOMPDTGHKIY-ZDUSSCGKSA-N 0 0 351.363 0.206 40 5 FCBBRN O=C1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN1 ZINC000199774153 488439114 /nfs/dbraw/zinc/43/91/14/488439114.db2.gz KVECAIRLBSGTER-UHFFFAOYSA-N 0 0 353.278 0.734 40 5 FCBBRN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(C)CC1)S(C)(=O)=O ZINC000022874136 534335032 /nfs/dbraw/zinc/33/50/32/534335032.db2.gz VCPRVGVAIWWXSI-UHFFFAOYSA-N 0 0 370.431 0.443 40 5 FCBBRN CC(=O)OCCN(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[N+](=O)[O-] ZINC000103781591 527114741 /nfs/dbraw/zinc/11/47/41/527114741.db2.gz XCQAXLAFHYZAPE-UHFFFAOYSA-N 0 0 359.207 0.972 40 5 FCBBRN CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000409303410 527117269 /nfs/dbraw/zinc/11/72/69/527117269.db2.gz GYDGAVYOTXLVPT-UMPJEAMMSA-N 0 0 358.306 0.971 40 5 FCBBRN Cc1ccc(NC(=O)C[C@H]([NH2+]CCOCCO)C(=O)[O-])c([N+](=O)[O-])c1 ZINC000039880992 208214852 /nfs/dbraw/zinc/21/48/52/208214852.db2.gz GKCHUVYURZDUGM-LBPRGKRZSA-N 0 0 355.347 0.284 40 5 FCBBRN COc1cc(OCC(=O)NCCCN2CCOCC2)ccc1[N+](=O)[O-] ZINC000069125635 488371196 /nfs/dbraw/zinc/37/11/96/488371196.db2.gz BOLVDFVFGNETMT-UHFFFAOYSA-N 0 0 353.375 0.821 40 5 FCBBRN CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NCc1ccc([N+](=O)[O-])cc1 ZINC000575419927 491553497 /nfs/dbraw/zinc/55/34/97/491553497.db2.gz AVFFKKNPZFKQKI-CHWSQXEVSA-N 0 0 357.388 0.596 40 5 FCBBRN COC(=O)c1sc([N+](=O)[O-])cc1OCCCn1ccc(=O)[nH]c1=O ZINC000019872684 522430575 /nfs/dbraw/zinc/43/05/75/522430575.db2.gz ZMHDPTVVNIXWSU-UHFFFAOYSA-N 0 0 355.328 0.762 40 5 FCBBRN COC(=O)c1c([N+](=O)[O-])ncn1[C@H]1C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1 ZINC000004963336 207067191 /nfs/dbraw/zinc/06/71/91/207067191.db2.gz NWWXMPJWFOFGCK-GMTAPVOTSA-N 0 0 371.302 0.360 40 5 FCBBRN CCCn1nnc(NC(=S)NC(=O)COc2ccc([N+](=O)[O-])cc2)n1 ZINC000032119242 208025151 /nfs/dbraw/zinc/02/51/51/208025151.db2.gz FHGXOROOXGITDA-UHFFFAOYSA-N 0 0 365.375 0.883 40 5 FCBBRN Cn1ncc([N+](=O)[O-])c1C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000002805221 487470451 /nfs/dbraw/zinc/47/04/51/487470451.db2.gz RMYZXERTCMAOJO-ZWNOBZJWSA-N 0 0 365.302 0.061 40 5 biogenic,in-vitro FCBBRN CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1NCc1ccc([N+](=O)[O-])cc1 ZINC000575419928 491553490 /nfs/dbraw/zinc/55/34/90/491553490.db2.gz AVFFKKNPZFKQKI-OLZOCXBDSA-N 0 0 357.388 0.596 40 5 FCBBRN Cc1ccc([N+](=O)[O-])cc1N1C(=O)C[C@@H](N2CCC(C(N)=O)CC2)C1=O ZINC000018029934 209605735 /nfs/dbraw/zinc/60/57/35/209605735.db2.gz XRWBTFYEFBCDMS-CQSZACIVSA-N 0 0 360.370 0.732 40 5 FCBBRN Cn1ncc([N+](=O)[O-])c1C(=O)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000002805223 487470502 /nfs/dbraw/zinc/47/05/02/487470502.db2.gz RMYZXERTCMAOJO-MFKMUULPSA-N 0 0 365.302 0.061 40 5 biogenic,in-vitro FCBBRN COC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000015016894 487575483 /nfs/dbraw/zinc/57/54/83/487575483.db2.gz RKDNXCGXOJXBQI-GFCCVEGCSA-N 0 0 360.286 0.772 40 5 FCBBRN CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1NCc1ccc([N+](=O)[O-])cc1 ZINC000575419930 491553518 /nfs/dbraw/zinc/55/35/18/491553518.db2.gz AVFFKKNPZFKQKI-STQMWFEESA-N 0 0 357.388 0.596 40 5 FCBBRN Nc1nc(Cl)c(C=Cc2c3nncn3[nH]c(=O)c2[N+](=O)[O-])c(=O)[nH]1 ZINC000016546200 211162859 /nfs/dbraw/zinc/16/28/59/211162859.db2.gz WBKBQAWRKLJAIT-OWOJBTEDSA-N 0 0 350.682 0.227 40 5 FCBBRN COC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)OC)C(=O)C[C@@]1(C)O ZINC000101646586 222279393 /nfs/dbraw/zinc/27/93/93/222279393.db2.gz WGWCVBPRRCTFRR-VWPFQQQWSA-N 0 0 365.338 0.981 40 5 FCBBRN CNC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)NC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000169429260 222568029 /nfs/dbraw/zinc/56/80/29/222568029.db2.gz FLDMLTBKDNCSFC-WBOJAVRRSA-N 0 0 363.370 0.127 40 5 FCBBRN CCCn1nnc(NC(=S)NC(=O)COc2ccccc2[N+](=O)[O-])n1 ZINC000032118629 487769553 /nfs/dbraw/zinc/76/95/53/487769553.db2.gz UWYVBYJJKUNLFQ-UHFFFAOYSA-N 0 0 365.375 0.883 40 5 FCBBRN NC(=[NH2+])NCCC[C@H](NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000644163637 492656112 /nfs/dbraw/zinc/65/61/12/492656112.db2.gz AMKFUKMKVGMLAK-NSHDSACASA-N 0 0 353.335 0.537 40 5 FCBBRN COc1cc(O)c([C@H](CO)[C@@H](O)CO)c2oc3cccc(O)c3c(=O)c12 ZINC000014694896 220129670 /nfs/dbraw/zinc/12/96/70/220129670.db2.gz WHNAJPFARNBVDZ-KCJUWKMLSA-N 0 0 362.334 0.795 40 5 biogenic,in-vitro FCBBRN O=c1[nH]c2c(ncn2S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)[nH]1 ZINC000019593729 211240851 /nfs/dbraw/zinc/24/08/51/211240851.db2.gz GMKUESQHNOWFLR-UHFFFAOYSA-N 0 0 371.718 0.212 40 5 FCBBRN CCOC(=O)[C@H]1Cc2c(=O)[nH]c(=O)[nH]c2O[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001575186 210360225 /nfs/dbraw/zinc/36/02/25/210360225.db2.gz FQCZDYNWLAHGCW-CMPLNLGQSA-N 0 0 361.310 0.827 40 5 FCBBRN Cc1cc([N+](=O)[O-])c(NC[C@@H](O)[C@@H](O)[C@H](O)CO)cc1Br ZINC000004774500 229146702 /nfs/dbraw/zinc/14/67/02/229146702.db2.gz LSZRKFXYHZKZCR-IJLUTSLNSA-N 0 0 365.180 0.153 40 5 FCBBRN COC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000003903518 487473730 /nfs/dbraw/zinc/47/37/30/487473730.db2.gz WGWCVBPRRCTFRR-SZOQZIPDSA-N 0 0 365.338 0.981 40 5 FCBBRN C[NH+]1CCC(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)CC1 ZINC000216937349 488441744 /nfs/dbraw/zinc/44/17/44/488441744.db2.gz GEVOTJVDNWEWQA-UHFFFAOYSA-N 0 0 370.431 0.571 40 5 FCBBRN COC(=O)c1c([N+](=O)[O-])ncn1[C@H]1C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1 ZINC000001719521 210368121 /nfs/dbraw/zinc/36/81/21/210368121.db2.gz NWWXMPJWFOFGCK-HBNTYKKESA-N 0 0 371.302 0.360 40 5 FCBBRN CC(=O)N1CN2CN(C(C)=O)CC([C@@H](O)c3ccc([N+](=O)[O-])cc3)(C2)C1 ZINC000019905331 220303311 /nfs/dbraw/zinc/30/33/11/220303311.db2.gz DDSXHWCIJTWGHC-INIZCTEOSA-N 0 0 362.386 0.556 40 5 FCBBRN CSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccc([N+](=O)[O-])o3)N2N1 ZINC000588225086 491742503 /nfs/dbraw/zinc/74/25/03/491742503.db2.gz NTVIVQWQXIRPJA-CYBMUJFWSA-N 0 0 357.351 0.694 40 5 FCBBRN CCOCCCNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000409133004 528674156 /nfs/dbraw/zinc/67/41/56/528674156.db2.gz PYTYXLNZFJSADV-UHFFFAOYSA-N 0 0 359.404 0.904 40 5 FCBBRN CNC(=O)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)NC)C(=O)C[C@]1(C)O ZINC000015081132 220147115 /nfs/dbraw/zinc/14/71/15/220147115.db2.gz FLDMLTBKDNCSFC-WVZRYYJFSA-N 0 0 363.370 0.127 40 5 FCBBRN Cn1c2cc(NC(=O)CSc3nc[nH]n3)c([N+](=O)[O-])cc2n(C)c1=O ZINC000408544701 230013011 /nfs/dbraw/zinc/01/30/11/230013011.db2.gz WVAUFKJOSRLUKA-UHFFFAOYSA-N 0 0 363.359 0.634 40 5 FCBBRN Cc1nc(N)[nH]c(=O)c1CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008622414 487518894 /nfs/dbraw/zinc/51/88/94/487518894.db2.gz XRNSEGPZNXHLFE-UHFFFAOYSA-N 0 0 367.387 0.480 40 5 FCBBRN NS(=O)(=O)c1ccc(NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000016399673 211160898 /nfs/dbraw/zinc/16/08/98/211160898.db2.gz YKVVGZWILGJPHS-UHFFFAOYSA-N 0 0 372.384 0.548 40 5 FCBBRN CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=C/[N+](=O)[O-])OC(C)=O ZINC000004915982 210578855 /nfs/dbraw/zinc/57/88/55/210578855.db2.gz ULOLEEKLIUKACL-VQQHFMJTSA-N 0 0 361.303 0.135 40 5 FCBBRN C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23 ZINC000004098666 487473431 /nfs/dbraw/zinc/47/34/31/487473431.db2.gz IDIMIWQPUHURPV-WTWIWYCDSA-N 0 0 367.398 0.178 40 5 in-vitro FCBBRN COC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000003903520 487473463 /nfs/dbraw/zinc/47/34/63/487473463.db2.gz WGWCVBPRRCTFRR-ZOMKSWQUSA-N 0 0 365.338 0.981 40 5 FCBBRN Cn1c(=O)[nH]c(=O)n(-c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c1=O ZINC000005635086 487489085 /nfs/dbraw/zinc/48/90/85/487489085.db2.gz YLIQWGRPIGOYGD-UHFFFAOYSA-N 0 0 356.294 0.925 40 5 FCBBRN CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000006305662 487494231 /nfs/dbraw/zinc/49/42/31/487494231.db2.gz GYDGAVYOTXLVPT-VMUDFCTBSA-N 0 0 358.306 0.971 40 5 FCBBRN CCCn1nnnc1NC(=S)NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000017075044 211176880 /nfs/dbraw/zinc/17/68/80/211176880.db2.gz YVMVMOBYPGSRQH-UHFFFAOYSA-N 0 0 365.375 0.883 40 5 FCBBRN Nc1nc2c(ncn2S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)[nH]1 ZINC000016385621 211161198 /nfs/dbraw/zinc/16/11/98/211161198.db2.gz AADHHTRRHICSAG-UHFFFAOYSA-N 0 0 370.734 0.500 40 5 FCBBRN COC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OC)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101646589 222279282 /nfs/dbraw/zinc/27/92/82/222279282.db2.gz WGWCVBPRRCTFRR-XJIUQZFPSA-N 0 0 365.338 0.981 40 5 FCBBRN O=c1c2cc3c(ccn(-n4cnnc4)c3=O)nc2ccn1-c1ccncc1 ZINC000038829259 487808158 /nfs/dbraw/zinc/80/81/58/487808158.db2.gz SFPPKNIHFNCDNZ-UHFFFAOYSA-N 0 0 357.333 0.999 40 5 FCBBRN COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)NCCN1CCOCC1 ZINC000019203930 211206447 /nfs/dbraw/zinc/20/64/47/211206447.db2.gz BTKAAINHCRWVSD-UHFFFAOYSA-N 0 0 352.391 0.731 40 5 FCBBRN CC(=O)N1CN2CN(C(C)=O)CC([C@H](O)c3ccc([N+](=O)[O-])cc3)(C2)C1 ZINC000019905333 220304458 /nfs/dbraw/zinc/30/44/58/220304458.db2.gz DDSXHWCIJTWGHC-MRXNPFEDSA-N 0 0 362.386 0.556 40 5 FCBBRN COC(=O)c1c([N+](=O)[O-])ncn1[C@H]1C[C@H](OC(C)=O)[C@H](COC(C)=O)O1 ZINC000004963340 487483750 /nfs/dbraw/zinc/48/37/50/487483750.db2.gz NWWXMPJWFOFGCK-GARJFASQSA-N 0 0 371.302 0.360 40 5 FCBBRN O=C(CNC(=O)c1ccco1)NCC(=O)OCc1cccc([N+](=O)[O-])c1 ZINC000006526543 487495802 /nfs/dbraw/zinc/49/58/02/487495802.db2.gz RBWZDQNKSMORAG-UHFFFAOYSA-N 0 0 361.310 0.777 40 5 FCBBRN COC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000013598232 220077375 /nfs/dbraw/zinc/07/73/75/220077375.db2.gz WGWCVBPRRCTFRR-FHIRATQRSA-N 0 0 365.338 0.981 40 5 FCBBRN CCCn1nnnc1NC(=S)NC(=O)COc1ccccc1[N+](=O)[O-] ZINC000017075043 211177571 /nfs/dbraw/zinc/17/75/71/211177571.db2.gz ZNRWESXQMATJGZ-UHFFFAOYSA-N 0 0 365.375 0.883 40 5 FCBBRN C/C=C1/C[C@@H](C)[C@@](O)(CO)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23 ZINC000034582473 263396911 /nfs/dbraw/zinc/39/69/11/263396911.db2.gz IDIMIWQPUHURPV-OVRIUGMNSA-N 0 0 367.398 0.178 40 5 FCBBRN Nc1cccc(S(=O)(=O)N[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000005616306 219691412 /nfs/dbraw/zinc/69/14/12/219691412.db2.gz XJFZMYQMBQILKK-CABCVRRESA-N 0 0 367.383 0.550 40 5 FCBBRN Cc1ccc([N+](=O)[O-])cc1N1C(=O)C[C@H](N2CCC(C(N)=O)CC2)C1=O ZINC000101982780 222288357 /nfs/dbraw/zinc/28/83/57/222288357.db2.gz XRWBTFYEFBCDMS-AWEZNQCLSA-N 0 0 360.370 0.732 40 5 FCBBRN COC(=O)c1nc(N)nc(C(=O)OC)c1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001588091 487470139 /nfs/dbraw/zinc/47/01/39/487470139.db2.gz FTBOGQBQGDUTOF-UHFFFAOYSA-N 0 0 360.282 0.771 40 5 FCBBRN Cn1ncc([N+](=O)[O-])c1C(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000002805220 487470553 /nfs/dbraw/zinc/47/05/53/487470553.db2.gz RMYZXERTCMAOJO-GXFFZTMASA-N 0 0 365.302 0.061 40 5 biogenic,in-vitro FCBBRN Nn1ccc2nc3ccn(CCCN4CCOCC4)c(=O)c3cc2c1=O ZINC000040398639 487814668 /nfs/dbraw/zinc/81/46/68/487814668.db2.gz WBGHZVFMDOIMSS-UHFFFAOYSA-N 0 0 355.398 0.148 40 5 FCBBRN Nc1cccc(S(=O)(=O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000005616303 219691385 /nfs/dbraw/zinc/69/13/85/219691385.db2.gz XJFZMYQMBQILKK-HUUCEWRRSA-N 0 0 367.383 0.550 40 5 FCBBRN CCOC(=O)[C@H]1Cc2c(=O)[nH]c(=O)[nH]c2O[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001575184 487470103 /nfs/dbraw/zinc/47/01/03/487470103.db2.gz FQCZDYNWLAHGCW-JQWIXIFHSA-N 0 0 361.310 0.827 40 5 FCBBRN CSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccc([N+](=O)[O-])o3)N2N1 ZINC000588225087 491742392 /nfs/dbraw/zinc/74/23/92/491742392.db2.gz NTVIVQWQXIRPJA-ZDUSSCGKSA-N 0 0 357.351 0.694 40 5 FCBBRN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCOCC1)S(C)(=O)=O ZINC000010332716 534334813 /nfs/dbraw/zinc/33/48/13/534334813.db2.gz LVQBAASLMAOMPE-UHFFFAOYSA-N 0 0 357.388 0.528 40 5 FCBBRN CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000409303415 527116581 /nfs/dbraw/zinc/11/65/81/527116581.db2.gz GYDGAVYOTXLVPT-VWPFQQQWSA-N 0 0 358.306 0.971 40 5 FCBBRN NS(=O)(=O)c1ccc(NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016428662 220183570 /nfs/dbraw/zinc/18/35/70/220183570.db2.gz SWIGGCSIGYGBPF-UHFFFAOYSA-N 0 0 372.384 0.548 40 5 FCBBRN NC(=[NH2+])NCCC[C@@H](NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000002560763 263145381 /nfs/dbraw/zinc/14/53/81/263145381.db2.gz AMKFUKMKVGMLAK-LLVKDONJSA-N 0 0 353.335 0.537 40 5 FCBBRN CCOC(=O)[C@@H]1Cc2c(=O)[nH]c(=O)[nH]c2O[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001575187 487470034 /nfs/dbraw/zinc/47/00/34/487470034.db2.gz FQCZDYNWLAHGCW-ZYHUDNBSSA-N 0 0 361.310 0.827 40 5 FCBBRN CCOC(=O)[C@@H]1Cc2c(=O)[nH]c(=O)[nH]c2O[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001575185 487470155 /nfs/dbraw/zinc/47/01/55/487470155.db2.gz FQCZDYNWLAHGCW-PWSUYJOCSA-N 0 0 361.310 0.827 40 5 FCBBRN CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000409303419 527116176 /nfs/dbraw/zinc/11/61/76/527116176.db2.gz GYDGAVYOTXLVPT-XJIUQZFPSA-N 0 0 358.306 0.971 40 5 FCBBRN O=c1[nH]c2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2[nH]c1=O ZINC000013582124 220075874 /nfs/dbraw/zinc/07/58/74/220075874.db2.gz HSVUJJSTPKTWAY-UHFFFAOYSA-N 0 0 362.323 0.925 40 5 FCBBRN O=[N+]([O-])OCCN(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[N+](=O)[O-] ZINC000100926659 222258200 /nfs/dbraw/zinc/25/82/00/222258200.db2.gz UNMSQGCYXOMOAC-UHFFFAOYSA-N 0 0 362.167 0.618 40 5 FCBBRN COCC(=O)NC1CCN(CC(=O)Nc2ccccc2[N+](=O)[O-])CC1 ZINC000004909013 487481479 /nfs/dbraw/zinc/48/14/79/487481479.db2.gz SQBZODJRFRAUFH-UHFFFAOYSA-N 0 0 350.375 0.760 40 5 FCBBRN O=[N+]([O-])c1ccc(-n2nc3ccc4c(no[n+]4[O-])c3[n+]2[O-])c([N+](=O)[O-])c1 ZINC000006001917 219708787 /nfs/dbraw/zinc/70/87/87/219708787.db2.gz SSTNXBWNABSLGO-UHFFFAOYSA-N 0 0 359.214 0.250 40 5 FCBBRN COC(=O)C1C(C)=Nc2nnnn2[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000015016895 220141673 /nfs/dbraw/zinc/14/16/73/220141673.db2.gz RKDNXCGXOJXBQI-LBPRGKRZSA-N 0 0 360.286 0.772 40 5 FCBBRN CNC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)NC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000036619670 220822161 /nfs/dbraw/zinc/82/21/61/220822161.db2.gz FLDMLTBKDNCSFC-CFAJVAMVSA-N 0 0 363.370 0.127 40 5 FCBBRN CCn1c2cc(C)c(Br)cc2[n+]([O-])c2c(=O)n(C)c(=O)nc1-2 ZINC000001859160 487470016 /nfs/dbraw/zinc/47/00/16/487470016.db2.gz WDCMYKRUMXNSJM-UHFFFAOYSA-N 0 0 365.187 0.924 40 5 FCBBRN Cn1ncc([N+](=O)[O-])c1C(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000002805222 487470493 /nfs/dbraw/zinc/47/04/93/487470493.db2.gz RMYZXERTCMAOJO-GWCFXTLKSA-N 0 0 365.302 0.061 40 5 biogenic,in-vitro FCBBRN Nc1cccc(S(=O)(=O)N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000005616295 487489983 /nfs/dbraw/zinc/48/99/83/487489983.db2.gz XJFZMYQMBQILKK-GJZGRUSLSA-N 0 0 367.383 0.550 40 5 FCBBRN COC[C@H](C)NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000010323930 487534033 /nfs/dbraw/zinc/53/40/33/487534033.db2.gz SLXPFFWFSPTHNX-NSHDSACASA-N 0 0 359.404 0.820 40 5 FCBBRN Cn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(N)=O ZINC000409126002 534691197 /nfs/dbraw/zinc/69/11/97/534691197.db2.gz ANCNFRIMTPTJOP-UHFFFAOYSA-N 0 0 350.360 0.231 40 5 FCBBRN COC(=O)CN1C(=O)N/C(=C/c2cc([N+](=O)[O-])c(OC)cc2OC)C1=O ZINC000408548844 533501604 /nfs/dbraw/zinc/50/16/04/533501604.db2.gz LZRJFAGMWVQMGN-RUDMXATFSA-N 0 0 365.298 0.678 40 5 FCBBRN NC(=O)[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000001579642 487470126 /nfs/dbraw/zinc/47/01/26/487470126.db2.gz XGOKAPWRMOFBPN-KBPBESRZSA-N 0 0 372.381 0.383 40 5 FCBBRN COC[C@@H](C)NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000010323933 487533186 /nfs/dbraw/zinc/53/31/86/487533186.db2.gz SLXPFFWFSPTHNX-LLVKDONJSA-N 0 0 359.404 0.820 40 5 FCBBRN C/C=C1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23 ZINC000019799818 526309156 /nfs/dbraw/zinc/30/91/56/526309156.db2.gz IDIMIWQPUHURPV-OOFASRIMSA-N 0 0 367.398 0.178 40 5 FCBBRN CCn1nnc(NC(=S)NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)n1 ZINC000032126388 220657774 /nfs/dbraw/zinc/65/77/74/220657774.db2.gz AXTBIZWNJHVYGG-UHFFFAOYSA-N 0 0 351.348 0.737 40 5 FCBBRN COC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101509240 222278116 /nfs/dbraw/zinc/27/81/16/222278116.db2.gz WGETYYLVMDBIRH-XJIUQZFPSA-N 0 0 365.338 0.981 40 5 FCBBRN NC(=O)[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000001579644 487470083 /nfs/dbraw/zinc/47/00/83/487470083.db2.gz XGOKAPWRMOFBPN-UONOGXRCSA-N 0 0 372.381 0.383 40 5 FCBBRN COC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000003903517 487473703 /nfs/dbraw/zinc/47/37/03/487473703.db2.gz WGWCVBPRRCTFRR-ZJOBFFGXSA-N 0 0 365.338 0.981 40 5 FCBBRN