smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[n+]1c2cc(N)ccc2c2ccc(NC(=O)CCCC(=O)[O-])cc2c1-c1ccccc1 ZINC000028821296 563065374 /nfs/dbraw/zinc/06/53/74/563065374.db2.gz ZKGLLQJAHICJMC-UHFFFAOYSA-O 0 0 428.512 4.743 1 5 IJBFRN Cc1c(C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1Cc1ccc([N+](=O)[O-])cc1 ZINC000040900077 563110908 /nfs/dbraw/zinc/11/09/08/563110908.db2.gz CLXPUOTZMARZRJ-UHFFFAOYSA-N 0 0 447.878 4.788 1 5 IJBFRN Cc1sc2ncn3c(=O)c4cc(Br)cc(Br)c4nc3c2c1C ZINC000045348555 563132044 /nfs/dbraw/zinc/13/20/44/563132044.db2.gz MTICJYDGODFKDT-UHFFFAOYSA-N 0 0 439.132 4.599 1 5 IJBFRN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c2C=Nc2nnc(-c4ccccc4)n2N3)cc1 ZINC000066102909 563158562 /nfs/dbraw/zinc/15/85/62/563158562.db2.gz KYFMCYWXUAQGMQ-UHFFFAOYSA-N 0 0 448.446 4.645 1 5 IJBFRN CC1(C)C[C@@H](NC(=S)Nc2cccc([N+](=O)[O-])c2)c2cc(Br)ccc2O1 ZINC000035970479 563090533 /nfs/dbraw/zinc/09/05/33/563090533.db2.gz ZIJLARUXEXUTGH-OAHLLOKOSA-N 0 0 436.331 4.946 1 5 IJBFRN COc1cc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc(OC)c1 ZINC000040393562 563100182 /nfs/dbraw/zinc/10/01/82/563100182.db2.gz FOEFLYHIVQBYGG-UHFFFAOYSA-N 0 0 447.407 4.874 1 5 IJBFRN COc1ccc(-c2csc3ncn4c(=O)c5cc(Br)ccc5nc4c23)cc1 ZINC000045386114 563133842 /nfs/dbraw/zinc/13/38/42/563133842.db2.gz PKZUQNDHIWAGGK-UHFFFAOYSA-N 0 0 438.306 4.896 1 5 IJBFRN Cc1cc(OCc2ccc3c(c2)c(=O)c2ccccc2cc3-c2nnn[n-]2)c2c([nH+]1)CCCC2 ZINC000013742167 563003387 /nfs/dbraw/zinc/00/33/87/563003387.db2.gz UKLUCJLTIYRIDN-UHFFFAOYSA-N 0 0 449.514 4.695 1 5 IJBFRN Cc1c(=O)[nH]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1Cc1c(F)cccc1F ZINC000028862959 563067042 /nfs/dbraw/zinc/06/70/42/563067042.db2.gz DINGQTWOWJBQPP-ONEGZZNKSA-N 0 0 429.448 4.661 1 5 IJBFRN COCCn1c(-c2cccc(Cl)c2)nn(-c2ccc([N+](=O)[O-])cc2Cl)c1=S ZINC000045302589 563129592 /nfs/dbraw/zinc/12/95/92/563129592.db2.gz UDYMVRAJXXLUHZ-UHFFFAOYSA-N 0 0 425.297 4.932 1 5 IJBFRN CC(=O)Nc1ccc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=Nc3ccccc3[S@]2=O)cc1 ZINC000005890698 562945305 /nfs/dbraw/zinc/94/53/05/562945305.db2.gz HTXFPYPUHGNXTR-IPBJYNAHSA-N 0 0 433.489 4.927 1 5 IJBFRN CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccc([N+](=O)[O-])cc3)oc2=O)cc1 ZINC000013581320 562994585 /nfs/dbraw/zinc/99/45/85/562994585.db2.gz XJZDQMGPHSDCSY-UHFFFAOYSA-N 0 0 447.468 4.953 1 5 IJBFRN CC(=O)Oc1cc(C(=O)[C@H](Cc2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1OC(C)=O ZINC000027754625 563046793 /nfs/dbraw/zinc/04/67/93/563046793.db2.gz CKPUCCLDACZBLR-OAQYLSRUSA-N 0 0 447.443 4.655 1 5 IJBFRN O=[N+]([O-])c1cccc(NC(=S)N2CCCN(Cc3ccc(Cl)cc3Cl)CC2)c1 ZINC000045322097 563130433 /nfs/dbraw/zinc/13/04/33/563130433.db2.gz RCBXYBXZPYZKAL-UHFFFAOYSA-N 0 0 439.368 4.806 1 5 IJBFRN CC(=O)Nc1ccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=Nc3ccccc3[S@]2=O)cc1 ZINC000005890696 562945335 /nfs/dbraw/zinc/94/53/35/562945335.db2.gz HTXFPYPUHGNXTR-FWUCURJTSA-N 0 0 433.489 4.927 1 5 IJBFRN CN1CCN(C(=O)CCC(=O)Nc2ccc3c(ccc4c5ccccc5ccc34)c2)CC1 ZINC000026732934 563036013 /nfs/dbraw/zinc/03/60/13/563036013.db2.gz YSCAPUDMBZUFTM-UHFFFAOYSA-N 0 0 425.532 4.639 1 5 IJBFRN CC(C)c1ccc2nc3ccc(C(=O)N[C@H](C)CCCc4cccnc4)cn3c(=O)c2c1 ZINC000027524598 563043102 /nfs/dbraw/zinc/04/31/02/563043102.db2.gz DCNXKPFVMNEKDU-GOSISDBHSA-N 0 0 428.536 4.507 1 5 IJBFRN COc1ccc(-c2ccc(C(=O)N[C@H](C)CCCc3cccnc3)cc2[N+](=O)[O-])cc1OC ZINC000029482043 563081133 /nfs/dbraw/zinc/08/11/33/563081133.db2.gz WXDCROCQFUXYJG-QGZVFWFLSA-N 0 0 449.507 4.815 1 5 IJBFRN O=[N+]([O-])c1ccc(NC(=S)Nc2ncnc3c2sc(=S)n3-c2ccccc2)cc1 ZINC000045286692 563128343 /nfs/dbraw/zinc/12/83/43/563128343.db2.gz KJWXMPHIVITWBF-UHFFFAOYSA-N 0 0 440.535 4.929 1 5 IJBFRN C[C@]12CC[C@@H]3[C@H](Cc4nn(Cc5ccc([N+](=O)[O-])cc5)c5c4[C@@]3(C)CCC5=O)[C@@H]1CCC2=O ZINC000058615935 563145918 /nfs/dbraw/zinc/14/59/18/563145918.db2.gz UYNSRKBUFVSFKD-JJBARKDQSA-N 0 0 447.535 4.642 1 5 IJBFRN O=[N+]([O-])c1cn(C[C@@H](OCc2ccc(OC(F)(F)F)cc2)c2ccc(F)cc2F)cn1 ZINC000066078760 563157833 /nfs/dbraw/zinc/15/78/33/563157833.db2.gz AKGIUANTUNQXHA-QGZVFWFLSA-N 0 0 443.328 4.926 1 5 IJBFRN O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccncc1[N+](=O)[O-] ZINC000073160398 563169423 /nfs/dbraw/zinc/16/94/23/563169423.db2.gz FUJCTLJVIDWMKC-UHFFFAOYSA-N 0 0 438.387 4.814 1 5 IJBFRN O=C(Cn1c2ccc(Br)cc2c2nc3ccccc3nc21)NCc1ccccc1 ZINC000001860801 562925074 /nfs/dbraw/zinc/92/50/74/562925074.db2.gz VUAGFSYOPZXUCQ-UHFFFAOYSA-N 0 0 445.320 4.817 1 5 IJBFRN CC(=O)Nc1ccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=Nc3ccccc3[S@@]2=O)cc1 ZINC000005890688 562945353 /nfs/dbraw/zinc/94/53/53/562945353.db2.gz HTXFPYPUHGNXTR-GTYOFVGBSA-N 0 0 433.489 4.927 1 5 IJBFRN COc1ccc(CN2c3cc4cc(OC)c(O)c(OC)c4c4cc(O)cc(c34)C2=O)cc1 ZINC000027108642 563039989 /nfs/dbraw/zinc/03/99/89/563039989.db2.gz MUXVIGRSLSMAOZ-UHFFFAOYSA-N 0 0 431.444 4.590 1 5 IJBFRN CC1=C(C(=O)OC(C)(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)(C)C)=C(C)N1 ZINC000038428528 563097636 /nfs/dbraw/zinc/09/76/36/563097636.db2.gz WLWXEUYUQXEKTI-UHFFFAOYSA-N 0 0 430.501 4.513 1 5 IJBFRN COc1cc2c(cc1OC)[C@H](c1ccccc1[N+](=O)[O-])N(CCOc1ccccc1)CC2 ZINC000040891674 563109888 /nfs/dbraw/zinc/10/98/88/563109888.db2.gz LHNJVWFGOZBFDI-VWLOTQADSA-N 0 0 434.492 4.639 1 5 IJBFRN CC(=O)c1ccc(C=CC(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1 ZINC000043173283 563119176 /nfs/dbraw/zinc/11/91/76/563119176.db2.gz IUQCOLZYHWWSOT-YIXHJXPBSA-N 0 0 442.431 4.703 1 5 IJBFRN COc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(C)c([N+](=O)[O-])c3)o2)c1C ZINC000045245215 563126385 /nfs/dbraw/zinc/12/63/85/563126385.db2.gz MYLANHFBEPWMHX-UHFFFAOYSA-N 0 0 425.832 4.776 1 5 IJBFRN CCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1c(C)nn(-c2ccccc2)c1Cl ZINC000064416890 563152874 /nfs/dbraw/zinc/15/28/74/563152874.db2.gz MQKQRPAYWMSSIN-IBGZPJMESA-N 0 0 437.887 4.830 1 5 IJBFRN COc1ccccc1N1CCN(CCCOc2cccc3c(=O)c4ccccc4oc23)CC1 ZINC000095595631 563191395 /nfs/dbraw/zinc/19/13/95/563191395.db2.gz PQZOLWNITMMDKQ-UHFFFAOYSA-N 0 0 444.531 4.546 1 5 IJBFRN O=C(CCc1cc(-c2ccco2)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1)Nc1ccccc1 ZINC000001620601 562923251 /nfs/dbraw/zinc/92/32/51/562923251.db2.gz XKFYPELUQORZIP-UHFFFAOYSA-N 0 0 447.407 4.520 1 5 IJBFRN O=C(OCCN=c1c2ccccc2ccc2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000006003060 562945570 /nfs/dbraw/zinc/94/55/70/562945570.db2.gz OODJMAUSQVVBPP-UHFFFAOYSA-N 0 0 443.415 4.567 1 5 IJBFRN CC(=O)Oc1cc(C(=O)[C@@H](Cc2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1OC(C)=O ZINC000027754618 563046789 /nfs/dbraw/zinc/04/67/89/563046789.db2.gz CKPUCCLDACZBLR-NRFANRHFSA-N 0 0 447.443 4.655 1 5 IJBFRN COC(=O)c1ccc(NCc2cncn2Cc2ccccc2[N+](=O)[O-])cc1-c1ccccc1 ZINC000040955302 563114669 /nfs/dbraw/zinc/11/46/69/563114669.db2.gz SGWDJFIIDRPIDX-UHFFFAOYSA-N 0 0 442.475 4.905 1 5 IJBFRN COc1c(O)cc2oc3cc(O)cc(O)c3c(=O)c2c1C/C=C(\C)CCCC(C)(C)O ZINC000042989962 563116352 /nfs/dbraw/zinc/11/63/52/563116352.db2.gz VQIHPPHJAYRDMW-NTUHNPAUSA-N 0 0 428.481 4.502 1 5 IJBFRN COC(=O)c1ccc2c(c1)nc(-c1ccc(F)c([N+](=O)[O-])c1)n2CCc1ccc(OC)cc1 ZINC000043059716 563117581 /nfs/dbraw/zinc/11/75/81/563117581.db2.gz HHFASOBQMLNTAK-UHFFFAOYSA-N 0 0 449.438 4.789 1 5 IJBFRN COC(=O)N(C)[C@H](CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1 ZINC000013587482 562995626 /nfs/dbraw/zinc/99/56/26/562995626.db2.gz NUBVKFJDHSDLPJ-JOCHJYFZSA-N 0 0 435.480 4.735 1 5 IJBFRN Cn1c(Br)c(C[N+](C)(C)[O-])c2cc(Br)c(Br)cc21 ZINC000014769646 563015154 /nfs/dbraw/zinc/01/51/54/563015154.db2.gz HAYGVUYARZQPKP-UHFFFAOYSA-N 0 0 440.961 4.540 1 5 IJBFRN O=C(Cc1ccccc1Oc1c(Cl)cccc1[N+](=O)[O-])O[C@H]1OC(=O)c2ccccc21 ZINC000026392171 563031617 /nfs/dbraw/zinc/03/16/17/563031617.db2.gz HEHARVQLYSZMCL-QFIPXVFZSA-N 0 0 439.807 4.995 1 5 IJBFRN COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)n1cnc([N+](=O)[O-])c1 ZINC000040900824 563111021 /nfs/dbraw/zinc/11/10/21/563111021.db2.gz VZLLAUXOTIJHHN-IBGZPJMESA-N 0 0 439.269 4.748 1 5 IJBFRN O=c1c(Cc2ccc(Cl)cc2Cl)nnc2scc(-c3ccc([N+](=O)[O-])cc3)n21 ZINC000064446765 563153135 /nfs/dbraw/zinc/15/31/35/563153135.db2.gz JYSLPHNUEPTKSN-UHFFFAOYSA-N 0 0 433.276 4.624 1 5 IJBFRN COc1cc(COC(=O)c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)cc(OC)c1OC ZINC000084670457 563175256 /nfs/dbraw/zinc/17/52/56/563175256.db2.gz APSJFDMJHQKYEI-UHFFFAOYSA-N 0 0 447.827 4.891 1 5 IJBFRN O=c1nc(N2CCC(c3ccccc3)CC2)sc2c1cc(C(F)(F)F)cc2[N+](=O)[O-] ZINC000095577489 563186222 /nfs/dbraw/zinc/18/62/22/563186222.db2.gz PWIFEAJWYQPPTC-UHFFFAOYSA-N 0 0 435.427 4.968 1 5 IJBFRN CC(C)(C)OC(=O)n1cc(CNC(=S)Nc2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000096938449 563199789 /nfs/dbraw/zinc/19/97/89/563199789.db2.gz MLTVYFVIQQAVEB-UHFFFAOYSA-N 0 0 426.498 4.819 1 5 IJBFRN COc1ccc2c(c1)c(=O)c1ccccc1n2CC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000020663642 525600242 /nfs/dbraw/zinc/60/02/42/525600242.db2.gz WCBVPZGWUULWLZ-UHFFFAOYSA-N 0 0 426.394 4.821 1 5 IJBFRN CC(C)OP(=O)(OC(C)C)c1nc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000001633278 562923377 /nfs/dbraw/zinc/92/33/77/562923377.db2.gz UPXBTFNHXFWZBI-UHFFFAOYSA-N 0 0 430.401 4.511 1 5 IJBFRN O=[N+]([O-])c1ccc(CSc2ncnc3c2nc(N2CCCC2)n3Cc2ccccc2)cc1 ZINC000013607507 562997545 /nfs/dbraw/zinc/99/75/45/562997545.db2.gz XSMKJAYYOGQJTH-UHFFFAOYSA-N 0 0 446.536 4.675 1 5 IJBFRN O=C(Nc1ccc([N+](=O)[O-])cc1OCc1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000029135779 563076227 /nfs/dbraw/zinc/07/62/27/563076227.db2.gz JWZVSOAABRQMJR-UHFFFAOYSA-N 0 0 427.800 4.988 1 5 IJBFRN C[C@@](O)(COC(=O)c1cccc(Cl)c1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1 ZINC000034801530 563087438 /nfs/dbraw/zinc/08/74/38/563087438.db2.gz FSEJLIRZPRZRPN-GOSISDBHSA-N 0 0 442.777 4.813 1 5 IJBFRN Cc1c(=O)[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc1Cc1cccc(Br)c1 ZINC000040394506 563100477 /nfs/dbraw/zinc/10/04/77/563100477.db2.gz KRCFRMHCXHUCIJ-UHFFFAOYSA-N 0 0 446.326 4.632 1 5 IJBFRN Cc1cc(-c2nc3ccc([N+](=O)[O-])cc3n2O)ccc1NC(=O)/C=C/c1ccc(F)cc1 ZINC000045245323 563126491 /nfs/dbraw/zinc/12/64/91/563126491.db2.gz ZMYFIEADBQQSFR-NYYWCZLTSA-N 0 0 432.411 4.948 1 5 IJBFRN CSc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cn1 ZINC000049034643 563136148 /nfs/dbraw/zinc/13/61/48/563136148.db2.gz MKFQTMBWRIOLQO-WTDSWWLTSA-N 0 0 447.476 4.618 1 5 IJBFRN CC(=O)Nc1ccc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=Nc3ccccc3[S@@]2=O)cc1 ZINC000005890690 562945321 /nfs/dbraw/zinc/94/53/21/562945321.db2.gz HTXFPYPUHGNXTR-SLGOVJDISA-N 0 0 433.489 4.927 1 5 IJBFRN Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccc(Cl)cc1 ZINC000013472849 562988145 /nfs/dbraw/zinc/98/81/45/562988145.db2.gz YHBBHOCDJPBEPD-UHFFFAOYSA-N 0 0 439.903 4.540 1 5 IJBFRN COC(=O)c1ccc(NCc2cncn2Cc2ccc([N+](=O)[O-])cc2)cc1-c1ccccc1 ZINC000040955836 563114639 /nfs/dbraw/zinc/11/46/39/563114639.db2.gz JHRHYJCFLPPYJY-UHFFFAOYSA-N 0 0 442.475 4.905 1 5 IJBFRN NC(=O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc21 ZINC000066102252 563158487 /nfs/dbraw/zinc/15/84/87/563158487.db2.gz HWKCWNYUIWPTIV-UHFFFAOYSA-N 0 0 438.413 4.614 1 5 IJBFRN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2CN2CN(CC3CC3)CC[C@H]2C1 ZINC000072112430 563163436 /nfs/dbraw/zinc/16/34/36/563163436.db2.gz AMZIVDKODQDYOU-SFHVURJKSA-N 0 0 432.564 4.819 1 5 IJBFRN COc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc2[N+](=O)[O-])cc(OC)c1OC ZINC000082152250 563173369 /nfs/dbraw/zinc/17/33/69/563173369.db2.gz UCSAAECBPXPZFV-UHFFFAOYSA-N 0 0 444.390 4.818 1 5 IJBFRN O=C(C(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000095576224 563185965 /nfs/dbraw/zinc/18/59/65/563185965.db2.gz POWWGOUOWOWXCV-UHFFFAOYSA-N 0 0 445.544 4.512 1 5 IJBFRN COc1ccc2c(=O)c3c(OC)cc(OC)c(-c4cc(F)cc(F)c4)c3oc2c1OC ZINC000096932323 563198845 /nfs/dbraw/zinc/19/88/45/563198845.db2.gz JQHNOLSDMBNZPL-UHFFFAOYSA-N 0 0 428.387 4.926 1 5 IJBFRN O=[N+]([O-])c1ccc(Nc2nc(NCc3ccccc3)nc(NCc3ccccc3)n2)cc1 ZINC000028332673 563052530 /nfs/dbraw/zinc/05/25/30/563052530.db2.gz HVVGOUSYINJAIR-UHFFFAOYSA-N 0 0 427.468 4.748 1 5 IJBFRN Nn1c(=O)c2c3ccccc3nc(-c3ccc(Br)cc3)c2nc1-c1ccccc1 ZINC000028708391 563062246 /nfs/dbraw/zinc/06/22/46/563062246.db2.gz OFWZIUNBOQBUHZ-UHFFFAOYSA-N 0 0 443.304 4.755 1 5 IJBFRN COc1ccc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc1OC ZINC000040866756 563108880 /nfs/dbraw/zinc/10/88/80/563108880.db2.gz GZQBZLLREYQXRO-UHFFFAOYSA-N 0 0 447.407 4.874 1 5 IJBFRN O=[N+]([O-])c1ccc(OC2[C@H](Cn3ccnc3)CCC[C@H]2Cn2ccnc2)c(C(F)(F)F)c1 ZINC000040897611 563110678 /nfs/dbraw/zinc/11/06/78/563110678.db2.gz MTJUBCJNVJWLHX-HOTGVXAUSA-N 0 0 449.433 4.571 1 5 IJBFRN O=[N+]([O-])c1ccc(C2=NO[C@H](COCc3nnc(-c4ccc(Cl)cc4Cl)o3)C2)cc1 ZINC000045287562 563128458 /nfs/dbraw/zinc/12/84/58/563128458.db2.gz CMUIUKREVLGJNQ-AWEZNQCLSA-N 0 0 449.250 4.661 1 5 IJBFRN Cc1ccc(NC(=O)CSc2ncnn2-c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 ZINC000072119967 563163838 /nfs/dbraw/zinc/16/38/38/563163838.db2.gz ZJWIGMHMGMOTHE-UHFFFAOYSA-N 0 0 438.296 4.522 1 5 IJBFRN Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000073168130 563169713 /nfs/dbraw/zinc/16/97/13/563169713.db2.gz 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CC1(C)C[C@@H](NC(=S)Nc2ccc([N+](=O)[O-])cc2)c2cc(Br)ccc2O1 ZINC000035920356 563090378 /nfs/dbraw/zinc/09/03/78/563090378.db2.gz WVQRNYQXPPQDMD-OAHLLOKOSA-N 0 0 436.331 4.946 1 5 IJBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3)s1)C2 ZINC000045255319 563127260 /nfs/dbraw/zinc/12/72/60/563127260.db2.gz JNSLOPXUDXVAFC-ZDUSSCGKSA-N 0 0 425.388 4.516 1 5 IJBFRN CC(C)(C)OCc1ccc(-c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)cc1 ZINC000045260668 563127718 /nfs/dbraw/zinc/12/77/18/563127718.db2.gz VBDQRQKTKYAJTA-NRFANRHFSA-N 0 0 437.496 4.751 1 5 IJBFRN Cc1cc2nc(-c3ccc(NC(=O)/C=C/c4ccc(F)cc4)cc3)n(O)c2cc1[N+](=O)[O-] ZINC000045300271 563129114 /nfs/dbraw/zinc/12/91/14/563129114.db2.gz PKJBWJRARCOLMO-NYYWCZLTSA-N 0 0 432.411 4.948 1 5 IJBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OC/C=C/c1ccc(-c3ccc(OC(F)F)cc3)cc1)C2 ZINC000072122760 563164004 /nfs/dbraw/zinc/16/40/04/563164004.db2.gz TXRROLXTHIIJOW-SNDJDQCESA-N 0 0 443.406 4.551 1 5 IJBFRN C[C@](O)(CSc1ccc(F)cc1)c1nc(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)no1 ZINC000073295579 563172082 /nfs/dbraw/zinc/17/20/82/563172082.db2.gz XSFONVROXDBQLI-KRWDZBQOSA-N 0 0 443.378 4.803 1 5 IJBFRN CC(C)(C)OC(=O)CN(Cc1ccc([N+](=O)[O-])s1)C(=O)c1cccc2ccccc21 ZINC000084708885 563177098 /nfs/dbraw/zinc/17/70/98/563177098.db2.gz DISWTFFPZJQOKD-UHFFFAOYSA-N 0 0 426.494 4.794 1 5 IJBFRN COc1cc2c3cc(OC)c(OC)cc3c3c(c2cc1OC)CCN(Cc1cc(C)on1)C3 ZINC000095560079 563182077 /nfs/dbraw/zinc/18/20/77/563182077.db2.gz LSDGAFIPHHQYJZ-UHFFFAOYSA-N 0 0 448.519 4.882 1 5 IJBFRN NS(=O)(=O)c1cc2nc(-c3c(Cl)cccc3Cl)n3c2c(c1)oc1ccccc13 ZINC000095591741 563190362 /nfs/dbraw/zinc/19/03/62/563190362.db2.gz QYRWMJBFTOJULZ-UHFFFAOYSA-N 0 0 432.288 4.855 1 5 IJBFRN COc1ccc2c(c1O)Oc1ccc(cc1)CCC(=O)O[C@H]1C[C@H]3CCCC[N+]3([O-])[C@H]2C1 ZINC000238786152 717163636 /nfs/dbraw/zinc/16/36/36/717163636.db2.gz DAXDGQJWTVXYJO-TYCCBXKASA-N 0 0 439.508 4.753 1 5 IJBFRN CC1(C)C[C@H](NC(=S)Nc2cccc([N+](=O)[O-])c2)c2cc(Br)ccc2O1 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O=C(/C=C/c1ccc(F)cc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)c(F)c1 ZINC000045289746 563128716 /nfs/dbraw/zinc/12/87/16/563128716.db2.gz RKGJREORQUFLFX-XCVCLJGOSA-N 0 0 436.374 4.779 1 5 IJBFRN Cc1ccc(-c2nnc(-c3cccnc3)n2N=c2[nH]c3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000064564458 563156340 /nfs/dbraw/zinc/15/63/40/563156340.db2.gz PBBHXHSCSMCYNV-UHFFFAOYSA-N 0 0 429.465 4.709 1 5 IJBFRN COc1c(Br)c2c(cc1[N+](=O)[O-])C=C[C@]1(O2)N(C)c2ccccc2C1(C)C ZINC000004420035 562943314 /nfs/dbraw/zinc/94/33/14/562943314.db2.gz WNTAOAXJFASEHD-HXUWFJFHSA-N 0 0 431.286 4.895 1 5 IJBFRN COc1cc2c(cc1CCCO)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2 ZINC000029125949 563074520 /nfs/dbraw/zinc/07/45/20/563074520.db2.gz GOZISKHJKOSTBT-UHFFFAOYSA-N 0 0 449.463 4.513 1 5 IJBFRN COC(=O)c1ccc(NCc2cncn2Cc2cccc([N+](=O)[O-])c2)cc1-c1ccccc1 ZINC000040424397 563102947 /nfs/dbraw/zinc/10/29/47/563102947.db2.gz PLZTXDIYJSTMQO-UHFFFAOYSA-N 0 0 442.475 4.905 1 5 IJBFRN COc1cc2c(cc1OC)[C@@H](c1ccccc1[N+](=O)[O-])N(CCOc1ccccc1)CC2 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CCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@@H]1c1c(C)nn(-c2ccccc2)c1Cl ZINC000064409749 563152788 /nfs/dbraw/zinc/15/27/88/563152788.db2.gz GEWZAGATOIRWRY-LJQANCHMSA-N 0 0 437.887 4.830 1 5 IJBFRN O=C(CCNc1ccccc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 ZINC000096258313 563196575 /nfs/dbraw/zinc/19/65/75/563196575.db2.gz QYKFEGRKLOWGEL-UHFFFAOYSA-N 0 0 447.498 4.923 1 5 IJBFRN C[C@@H]1CC(=O)c2c3oc(=O)cc(-c4ccc([N+](=O)[O-])cc4)c3c3c(c2O1)C=CC(C)(C)O3 ZINC000029133037 563075853 /nfs/dbraw/zinc/07/58/53/563075853.db2.gz OHLVIQMCEVIJJA-GFCCVEGCSA-N 0 0 433.416 4.906 1 5 IJBFRN CN1CCN(C(=O)CCC(=O)Nc2cc3c4ccccc4ccc3c3ccccc23)CC1 ZINC000029308308 563077471 /nfs/dbraw/zinc/07/74/71/563077471.db2.gz AUVXVDFHHKPHQH-UHFFFAOYSA-N 0 0 425.532 4.639 1 5 IJBFRN CC1(C)C[C@H](NC(=S)Nc2ccc([N+](=O)[O-])cc2)c2cc(Br)ccc2O1 ZINC000035920355 563090390 /nfs/dbraw/zinc/09/03/90/563090390.db2.gz WVQRNYQXPPQDMD-HNNXBMFYSA-N 0 0 436.331 4.946 1 5 IJBFRN O=C(Nc1ncc([N+](=O)[O-])s1)c1cc(Cl)cc(Cl)c1OC(=O)c1ccccc1 ZINC000095561942 563182490 /nfs/dbraw/zinc/18/24/90/563182490.db2.gz LHXIXOUFOUIJIR-UHFFFAOYSA-N 0 0 438.248 4.830 1 5 IJBFRN COc1c(Br)c2c(cc1[N+](=O)[O-])C=C[C@@]1(O2)N(C)c2ccccc2C1(C)C ZINC000004420037 562943301 /nfs/dbraw/zinc/94/33/01/562943301.db2.gz WNTAOAXJFASEHD-FQEVSTJZSA-N 0 0 431.286 4.895 1 5 IJBFRN Nc1ccc2c3c1cccc3C(=O)N(CCCCCCCCCn1ccnc1[N+](=O)[O-])C2=O ZINC000026378692 563031234 /nfs/dbraw/zinc/03/12/34/563031234.db2.gz XMUCRQWVHXRKBZ-UHFFFAOYSA-N 0 0 449.511 4.554 1 5 IJBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H]1OC(=O)O[C@@H]1C(C)(C)O2 ZINC000026478034 563032235 /nfs/dbraw/zinc/03/22/35/563032235.db2.gz IGTJOTFXMOQZNL-PKTZIBPZSA-N 0 0 431.444 4.601 1 5 IJBFRN CNC(=O)Nc1ccc2c(c1)nc(SCc1cc([N+](=O)[O-])ccc1OC)n2C(C)C ZINC000028524053 563056419 /nfs/dbraw/zinc/05/64/19/563056419.db2.gz LPLAMOIJQWFSEP-UHFFFAOYSA-N 0 0 429.502 4.578 1 5 IJBFRN C[C@](O)(COC(=O)c1ccc(Cl)cc1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1 ZINC000034801529 563087433 /nfs/dbraw/zinc/08/74/33/563087433.db2.gz WGRABUXUJKSSCM-SFHVURJKSA-N 0 0 442.777 4.813 1 5 IJBFRN CCN(Cc1ccccc1)C(=O)C(=O)c1c2ccccc2[nH]c1-c1ccc([N+](=O)[O-])cc1 ZINC000040873870 563109184 /nfs/dbraw/zinc/10/91/84/563109184.db2.gz YQCBSFUTWDHUBR-UHFFFAOYSA-N 0 0 427.460 4.975 1 5 IJBFRN COC(=O)c1ccccc1Nc1c2ccccc2n(C)c2nc(-c3ccccc3)nc(=O)c1-2 ZINC000040936837 563112932 /nfs/dbraw/zinc/11/29/32/563112932.db2.gz SEHHXRQZLLLNJO-UHFFFAOYSA-N 0 0 436.471 4.631 1 5 IJBFRN COc1cc(C=C2SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000066079534 563157859 /nfs/dbraw/zinc/15/78/59/563157859.db2.gz ZRKIDFSLYHMIMN-CHHVJCJISA-N 0 0 440.355 4.738 1 5 IJBFRN O=[N+]([O-])c1cn(C[C@H](OCc2ccc(OC(F)(F)F)cc2)c2ccc(F)cc2F)cn1 ZINC000066078757 563157861 /nfs/dbraw/zinc/15/78/61/563157861.db2.gz AKGIUANTUNQXHA-KRWDZBQOSA-N 0 0 443.328 4.926 1 5 IJBFRN COc1ccc(-c2c(N)n(-c3nc4ccccc4s3)c(=O)c3cc([N+](=O)[O-])ccc32)cc1 ZINC000001653899 562923938 /nfs/dbraw/zinc/92/39/38/562923938.db2.gz TVBATBXJNMITFV-UHFFFAOYSA-N 0 0 444.472 4.766 1 5 IJBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H]1OC(=O)O[C@H]1C(C)(C)O2 ZINC000026478026 563032233 /nfs/dbraw/zinc/03/22/33/563032233.db2.gz IGTJOTFXMOQZNL-DHIUTWEWSA-N 0 0 431.444 4.601 1 5 IJBFRN COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)n1cnc([N+](=O)[O-])c1 ZINC000040900821 563111028 /nfs/dbraw/zinc/11/10/28/563111028.db2.gz VZLLAUXOTIJHHN-LJQANCHMSA-N 0 0 439.269 4.748 1 5 IJBFRN COc1cc(NC(=O)/C=C/c2ccc(F)cc2)ccc1-c1nc2ccc([N+](=O)[O-])cc2n1O ZINC000045285635 563128208 /nfs/dbraw/zinc/12/82/08/563128208.db2.gz DEYNFJQJSUYRPK-NYYWCZLTSA-N 0 0 448.410 4.648 1 5 IJBFRN Cc1ccc(-c2nnc(-c3cccnc3)n2N=c2[nH]c3c(cccc3[N+](=O)[O-])s2)cc1 ZINC000064564350 563156256 /nfs/dbraw/zinc/15/62/56/563156256.db2.gz AGTKBCFKDXHRMZ-UHFFFAOYSA-N 0 0 429.465 4.709 1 5 IJBFRN O=C(Cn1c2ccc(Br)cc2c2nc3ccccc3nc21)NC1CCCCC1 ZINC000001860803 562925093 /nfs/dbraw/zinc/92/50/93/562925093.db2.gz JDKVNGJJWPSNIS-UHFFFAOYSA-N 0 0 437.341 4.949 1 5 IJBFRN C[C@](O)(COC(=O)c1ccccc1Cl)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1 ZINC000034801533 563087412 /nfs/dbraw/zinc/08/74/12/563087412.db2.gz OWRRKBQZSKHHBI-SFHVURJKSA-N 0 0 442.777 4.813 1 5 IJBFRN O=C(c1ccc(I)cc1)c1cc2c(ccc3ccccc32)oc1=O ZINC000040424002 563102883 /nfs/dbraw/zinc/10/28/83/563102883.db2.gz LIXYRRFCILPQEL-UHFFFAOYSA-N 0 0 426.209 4.782 1 5 IJBFRN COc1ccc2c(=O)c3c(OC)cc(OC)c(-c4ccc(C(C)=O)cc4)c3oc2c1OC ZINC000096933373 563199059 /nfs/dbraw/zinc/19/90/59/563199059.db2.gz DZNPVKLURBLOKM-UHFFFAOYSA-N 0 0 434.444 4.850 1 5 IJBFRN