smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(-c2nc(-c3ccccn3)no2)cc([N+](=O)[O-])c1O ZINC001216836950 802031245 /nfs/dbraw/zinc/03/12/45/802031245.db2.gz CSFHOZGNGZBSAX-UHFFFAOYSA-N 0 2 314.257 2.421 20 5 DEBDLN CSc1nc(O[C@@H]2CCOC(C)(C)C2)c([N+](=O)[O-])c(=O)[nH]1 ZINC001227629840 803263744 /nfs/dbraw/zinc/26/37/44/803263744.db2.gz ZXSDYSJUMVUUGU-SSDOTTSWSA-N 0 2 315.351 2.149 20 5 DEBDLN CC(C)[N@@H+]1CCC[C@H]1C(=O)Oc1ccc(C(=O)[O-])c([N+](=O)[O-])c1 ZINC001591628961 992917309 /nfs/dbraw/zinc/91/73/09/992917309.db2.gz CCLWSPQTJWSCHJ-LBPRGKRZSA-N 0 2 322.317 2.071 20 5 DEBDLN CC(C)[N@H+]1CCC[C@H]1C(=O)Oc1ccc(C(=O)[O-])c([N+](=O)[O-])c1 ZINC001591628961 992917320 /nfs/dbraw/zinc/91/73/20/992917320.db2.gz CCLWSPQTJWSCHJ-LBPRGKRZSA-N 0 2 322.317 2.071 20 5 DEBDLN O=C(NCC1(C2(O)CCC2)CCC1)c1ccc([N+](=O)[O-])cc1O ZINC001455703535 1057756840 /nfs/dbraw/zinc/75/68/40/1057756840.db2.gz CJKNRLRKILPRLM-UHFFFAOYSA-N 0 2 320.345 2.116 20 5 DEBDLN O=C(NC1([C@@H]2CCCCO2)CC1)c1ccc([N+](=O)[O-])cc1O ZINC001456177170 1057825118 /nfs/dbraw/zinc/82/51/18/1057825118.db2.gz ZXTMSJLEZSOBKJ-ZDUSSCGKSA-N 0 2 306.318 2.132 20 5 DEBDLN COC(=O)c1sccc1C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC001466628707 1059506487 /nfs/dbraw/zinc/50/64/87/1059506487.db2.gz DWXMLRKPMQTRCV-UHFFFAOYSA-N 0 2 322.298 2.401 20 5 DEBDLN C[C@@H]1CCc2[nH]nc(C(=O)Nc3cc([N+](=O)[O-])ccc3O)c2C1 ZINC001610896145 1078092579 /nfs/dbraw/zinc/09/25/79/1078092579.db2.gz SCRBDGPXOVKLBY-MRVPVSSYSA-N 0 2 316.317 2.401 20 5 DEBDLN COc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c(N)c1F ZINC001556081169 1075017006 /nfs/dbraw/zinc/01/70/06/1075017006.db2.gz KMZIJHQNECIDLB-UHFFFAOYSA-N 0 2 321.264 2.283 20 5 DEBDLN C[C@H](O)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)c1ccccc1 ZINC001557678756 1075071118 /nfs/dbraw/zinc/07/11/18/1075071118.db2.gz YQIUWXHFIZXGHI-BONVTDFDSA-N 0 2 316.313 2.152 20 5 DEBDLN Cc1[nH]c(CN[C@](C)(C(=O)[O-])c2cccc([N+](=O)[O-])c2)[nH+]c1C ZINC001600702024 1077251743 /nfs/dbraw/zinc/25/17/43/1077251743.db2.gz FAKCKFDVPYZAIU-HNNXBMFYSA-N 0 2 318.333 2.024 20 5 DEBDLN CCN(CC)c1nnc(-c2ccc(O)c([N+](=O)[O-])c2)n1CC ZINC001352925161 1151793594 /nfs/dbraw/zinc/79/35/94/1151793594.db2.gz HPUNCKMNVSMJBZ-UHFFFAOYSA-N 0 2 305.338 2.425 20 5 DEBDLN CN(CCC1CC1)c1nnc(-c2ccc(O)c([N+](=O)[O-])c2)n1C ZINC001339190110 1142973849 /nfs/dbraw/zinc/97/38/49/1142973849.db2.gz ATCSLJRPGZDGGO-UHFFFAOYSA-N 0 2 317.349 2.332 20 5 DEBDLN O=C(Nc1cc2n(n1)CCCC2)c1ccc([N+](=O)[O-])c(O)c1 ZINC000286578169 304000073 /nfs/dbraw/zinc/00/00/73/304000073.db2.gz MUEDRZJMPDNLJN-UHFFFAOYSA-N 0 2 302.290 2.086 20 5 DEBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)C1(C2CC2)CCOCC1 ZINC000373585960 304003340 /nfs/dbraw/zinc/00/33/40/304003340.db2.gz PGRAEDGOGPVTMM-UHFFFAOYSA-N 0 2 306.318 2.446 20 5 DEBDLN COCCC(C)(C)C(=O)NCCNc1ccccc1[N+](=O)[O-] ZINC000183851000 186224473 /nfs/dbraw/zinc/22/44/73/186224473.db2.gz KGBOAXXKOYFLBR-UHFFFAOYSA-N 0 2 309.366 2.186 20 5 DEBDLN COc1cccnc1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000069676860 354873172 /nfs/dbraw/zinc/87/31/72/354873172.db2.gz ROPRAUUKQFQSTP-UHFFFAOYSA-N 0 2 323.330 2.108 20 5 DEBDLN Cc1cc(NS(=O)(=O)c2cnn(C(C)C)c2)ccc1[N+](=O)[O-] ZINC000093930711 355691177 /nfs/dbraw/zinc/69/11/77/355691177.db2.gz NZHMKZUZRRLCDK-UHFFFAOYSA-N 0 2 324.362 2.481 20 5 DEBDLN CCCc1cc(NS(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])[nH]n1 ZINC000126486275 355817000 /nfs/dbraw/zinc/81/70/00/355817000.db2.gz WXICIPBKRBXVEN-UHFFFAOYSA-N 0 2 324.362 2.380 20 5 DEBDLN O=C([O-])c1coc(C[N@@H+]2CCc3ccc([N+](=O)[O-])cc3C2)c1 ZINC000579603345 357003280 /nfs/dbraw/zinc/00/32/80/357003280.db2.gz RKZJTUBLPAVLAF-UHFFFAOYSA-N 0 2 302.286 2.444 20 5 DEBDLN O=C([O-])c1coc(C[N@H+]2CCc3ccc([N+](=O)[O-])cc3C2)c1 ZINC000579603345 357003282 /nfs/dbraw/zinc/00/32/82/357003282.db2.gz RKZJTUBLPAVLAF-UHFFFAOYSA-N 0 2 302.286 2.444 20 5 DEBDLN COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)s1 ZINC000590536498 357554709 /nfs/dbraw/zinc/55/47/09/357554709.db2.gz WDTYHOZFKNWKGS-UHFFFAOYSA-N 0 2 322.298 2.401 20 5 DEBDLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2nc3c(s2)CCCC3)[nH]1 ZINC000590777262 357610551 /nfs/dbraw/zinc/61/05/51/357610551.db2.gz CNWPPKAPRXNNFA-WAYWQWQTSA-N 0 2 320.330 2.302 20 5 DEBDLN CCn1cc(-c2cc(=O)n(-c3ccc([N+](=O)[O-])cc3C)[nH]2)cn1 ZINC000601942018 360200603 /nfs/dbraw/zinc/20/06/03/360200603.db2.gz GMTNLGFVKBFJBA-UHFFFAOYSA-N 0 2 313.317 2.261 20 5 DEBDLN C[N@@H+]1CCCC[C@H]1C(=O)Nc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000602133239 360279947 /nfs/dbraw/zinc/27/99/47/360279947.db2.gz QLCRBEVGBSGAHV-JTQLQIEISA-N 0 2 313.741 2.377 20 5 DEBDLN C[N@H+]1CCCC[C@H]1C(=O)Nc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000602133239 360279951 /nfs/dbraw/zinc/27/99/51/360279951.db2.gz QLCRBEVGBSGAHV-JTQLQIEISA-N 0 2 313.741 2.377 20 5 DEBDLN O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)nc2)cc1 ZINC000006858667 181398234 /nfs/dbraw/zinc/39/82/34/181398234.db2.gz ZKFYHQJVWZKILH-UHFFFAOYSA-N 0 2 313.722 2.444 20 5 DEBDLN COc1ccc(CCNC(=O)c2ccc([N+](=O)[O-])c(O)c2)cc1 ZINC000017155469 182077710 /nfs/dbraw/zinc/07/77/10/182077710.db2.gz TZAXNMOLJMKZSS-UHFFFAOYSA-N 0 2 316.313 2.282 20 5 DEBDLN O=C(c1cc([N+](=O)[O-])ccc1O)N1CC(F)(F)C(F)(F)C1 ZINC000457927088 248075548 /nfs/dbraw/zinc/07/55/48/248075548.db2.gz LVYOJPGRUQYYCN-UHFFFAOYSA-N 0 2 308.187 2.027 20 5 DEBDLN NC(=O)Nc1cccc(NC(=O)c2cccc(O)c2[N+](=O)[O-])c1 ZINC000358088563 133120299 /nfs/dbraw/zinc/12/02/99/133120299.db2.gz GKPVZMLWISXEDV-UHFFFAOYSA-N 0 2 316.273 2.043 20 5 DEBDLN Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Nc1c[nH]nc1C1CC1 ZINC000563432680 292057005 /nfs/dbraw/zinc/05/70/05/292057005.db2.gz UHSFQPOUFKXPEQ-UHFFFAOYSA-N 0 2 322.346 2.305 20 5 DEBDLN COc1ccc(S(=O)(=O)Nc2ccccc2)c([N+](=O)[O-])c1 ZINC000000560002 401701030 /nfs/dbraw/zinc/70/10/30/401701030.db2.gz NPKFQROXMLPYMH-UHFFFAOYSA-N 0 2 308.315 2.404 20 5 DEBDLN CCOC[C@@H]1CCCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)C1 ZINC000113988882 401788857 /nfs/dbraw/zinc/78/88/57/401788857.db2.gz FHYHPEGASIFWSZ-LLVKDONJSA-N 0 2 308.334 2.189 20 5 DEBDLN COc1cccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2O)c1 ZINC000184662650 402289782 /nfs/dbraw/zinc/28/97/82/402289782.db2.gz ICLRNXBUTRZZBJ-UHFFFAOYSA-N 0 2 316.313 2.282 20 5 DEBDLN Cc1n[nH]c(NS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)c1C ZINC000160471933 402346968 /nfs/dbraw/zinc/34/69/68/402346968.db2.gz CMMNNOIBMMRVMD-UHFFFAOYSA-N 0 2 324.362 2.352 20 5 DEBDLN C[C@@](O)(CNC(=O)c1ccc([N+](=O)[O-])c(O)c1)C1CCCCC1 ZINC000190490141 402605020 /nfs/dbraw/zinc/60/50/20/402605020.db2.gz SMYFYAVPUBCBPT-MRXNPFEDSA-N 0 2 322.361 2.362 20 5 DEBDLN O=C(NCCCOC1CCCC1)c1cc([N+](=O)[O-])ccc1O ZINC000181942341 402661911 /nfs/dbraw/zinc/66/19/11/402661911.db2.gz MQGJOBOUJNDIGL-UHFFFAOYSA-N 0 2 308.334 2.380 20 5 DEBDLN CC(C)C[C@@]1(CO)CCCN1C(=O)c1cc([N+](=O)[O-])ccc1O ZINC000191478408 402673197 /nfs/dbraw/zinc/67/31/97/402673197.db2.gz VCTOGYTYTWCEJA-MRXNPFEDSA-N 0 2 322.361 2.314 20 5 DEBDLN COCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)c1ccco1 ZINC000274952425 403098590 /nfs/dbraw/zinc/09/85/90/403098590.db2.gz RQMFRHHKFKGRMU-GFCCVEGCSA-N 0 2 320.301 2.401 20 5 DEBDLN O=C(c1cccc([N+](=O)[O-])c1[O-])N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000269278506 403127571 /nfs/dbraw/zinc/12/75/71/403127571.db2.gz PXWBOLKYSCTBDI-SNVBAGLBSA-N 0 2 316.317 2.043 20 5 DEBDLN O=C(c1cc(O)ccc1[N+](=O)[O-])N1CC[C@@H](COC(F)F)C1 ZINC000343028546 403434944 /nfs/dbraw/zinc/43/49/44/403434944.db2.gz XMWFPRXSQRKRQU-MRVPVSSYSA-N 0 2 316.260 2.002 20 5 DEBDLN O=C(NCC1Cc2ccccc2C1)c1ccc([N+](=O)[O-])c(O)c1 ZINC000343891922 403779152 /nfs/dbraw/zinc/77/91/52/403779152.db2.gz RBWCKVVWVTWDOL-UHFFFAOYSA-N 0 2 312.325 2.445 20 5 DEBDLN Cn1cc2c(n1)CCC[C@H]2C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000369186292 403996241 /nfs/dbraw/zinc/99/62/41/403996241.db2.gz ZPEIVRLSIBMCNV-SNVBAGLBSA-N 0 2 316.317 2.093 20 5 DEBDLN Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)Nc1cnc(C)nc1 ZINC000352006551 404070636 /nfs/dbraw/zinc/07/06/36/404070636.db2.gz JEGABWROJGTICL-UHFFFAOYSA-N 0 2 322.346 2.111 20 5 DEBDLN COc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1ccc(C)nc1 ZINC000337783437 404238235 /nfs/dbraw/zinc/23/82/35/404238235.db2.gz VKZWKQMFODEPDI-UHFFFAOYSA-N 0 2 323.330 2.108 20 5 DEBDLN Cc1c(NS(=O)(=O)c2cncc(F)c2)cccc1[N+](=O)[O-] ZINC000342460481 404591555 /nfs/dbraw/zinc/59/15/55/404591555.db2.gz GNBJZZIJWRBLAH-UHFFFAOYSA-N 0 2 311.294 2.238 20 5 DEBDLN O=C(NCCc1cccc(F)c1)c1cc([N+](=O)[O-])ccc1O ZINC000436672627 405121305 /nfs/dbraw/zinc/12/13/05/405121305.db2.gz FVEIZHJNSWXROX-UHFFFAOYSA-N 0 2 304.277 2.412 20 5 DEBDLN CCO[C@@H]1C[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2O)C12CCC2 ZINC000436873295 405155254 /nfs/dbraw/zinc/15/52/54/405155254.db2.gz ZRLJTDIVSWTSAH-ZIAGYGMSSA-N 0 2 320.345 2.378 20 5 DEBDLN O=C(Nc1cccc2[nH]c(=O)oc21)c1ccc(O)c([N+](=O)[O-])c1 ZINC000436937712 405165642 /nfs/dbraw/zinc/16/56/42/405165642.db2.gz ZRGIACQSAXVHSM-UHFFFAOYSA-N 0 2 315.241 2.400 20 5 DEBDLN Cn1cnc2cc(NC(=O)c3ccc([N+](=O)[O-])c(O)c3)ccc21 ZINC000440896801 405330244 /nfs/dbraw/zinc/33/02/44/405330244.db2.gz RWDXITMGJBQCQG-UHFFFAOYSA-N 0 2 312.285 2.439 20 5 DEBDLN O=C(Nc1cc(F)cc(Cl)c1O)c1c[nH]nc1[N+](=O)[O-] ZINC000577996607 405552092 /nfs/dbraw/zinc/55/20/92/405552092.db2.gz OECTUIXBHRZEKK-UHFFFAOYSA-N 0 2 300.633 2.068 20 5 DEBDLN COC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)c1ccco1 ZINC000187610622 224992321 /nfs/dbraw/zinc/99/23/21/224992321.db2.gz XGUYSEFWMOARCJ-NSHDSACASA-N 0 2 306.274 2.011 20 5 DEBDLN Cc1n[nH]c(C)c1S(=O)(=O)Nc1cc([N+](=O)[O-])c(C)cc1C ZINC000192731990 225141543 /nfs/dbraw/zinc/14/15/43/225141543.db2.gz VXHBXXLSEUWHPW-UHFFFAOYSA-N 0 2 324.362 2.352 20 5 DEBDLN Cc1nc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])sc1C ZINC000013956356 418413311 /nfs/dbraw/zinc/41/33/11/418413311.db2.gz GCADHAUYJSMFFM-UHFFFAOYSA-N 0 2 313.360 2.469 20 5 DEBDLN CC1(C)C[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2O)C(C)(C)O1 ZINC000119061189 281315831 /nfs/dbraw/zinc/31/58/31/281315831.db2.gz PDIMLAPYZRJWIP-GFCCVEGCSA-N 0 2 308.334 2.376 20 5 DEBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCOC[C@@H]1c1ccco1 ZINC000368928170 304533778 /nfs/dbraw/zinc/53/37/78/304533778.db2.gz BZJDBEPOYHKBTI-GFCCVEGCSA-N 0 2 318.285 2.107 20 5 DEBDLN CC(C)[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1O)C1(CO)CCC1 ZINC000582855043 337211048 /nfs/dbraw/zinc/21/10/48/337211048.db2.gz FZBHROSJSGJKFF-AWEZNQCLSA-N 0 2 322.361 2.217 20 5 DEBDLN Cc1n[nH]c(NS(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2C)c1C ZINC000191904256 339053058 /nfs/dbraw/zinc/05/30/58/339053058.db2.gz RHQHWHUEATXUEZ-UHFFFAOYSA-N 0 2 324.362 2.352 20 5 DEBDLN Cc1[nH]nc(NS(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2C)c1C ZINC000191904256 339053059 /nfs/dbraw/zinc/05/30/59/339053059.db2.gz RHQHWHUEATXUEZ-UHFFFAOYSA-N 0 2 324.362 2.352 20 5 DEBDLN CC(C)(C)CC[C@H](CO)NC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000355629508 534600767 /nfs/dbraw/zinc/60/07/67/534600767.db2.gz PTCUEKPJIZGECQ-SNVBAGLBSA-N 0 2 310.350 2.217 20 5 DEBDLN CC(C)[C@]1(CO)CCCN(C(=O)c2cc([N+](=O)[O-])ccc2O)C1 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CCO[C@@H]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2O)C[C@@H]1C ZINC000456131564 286215305 /nfs/dbraw/zinc/21/53/05/286215305.db2.gz DGMJFWNRLWLUCP-IINYFYTJSA-N 0 2 308.334 2.188 20 5 DEBDLN CCOC1CC(CCNC(=O)c2cc([N+](=O)[O-])ccc2O)C1 ZINC000191104722 402642380 /nfs/dbraw/zinc/64/23/80/402642380.db2.gz ODDNEAGLYFGZKE-UHFFFAOYSA-N 0 2 308.334 2.235 20 5 DEBDLN O=C(NCc1ccc(O)c(F)c1)c1cc([N+](=O)[O-])ccc1O ZINC000182131830 402668381 /nfs/dbraw/zinc/66/83/81/402668381.db2.gz UAYSATPAMMZRLS-UHFFFAOYSA-N 0 2 306.249 2.075 20 5 DEBDLN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cnn(CC2CC2)c1 ZINC000174770763 402756720 /nfs/dbraw/zinc/75/67/20/402756720.db2.gz YKLLARJVAYAYGN-UHFFFAOYSA-N 0 2 322.346 2.002 20 5 DEBDLN C[C@@H](O)C[C@H]1CCCCCN1C(=O)c1cc([N+](=O)[O-])ccc1O ZINC000287383388 403587743 /nfs/dbraw/zinc/58/77/43/403587743.db2.gz OTAQYYFFPJGPSM-VXGBXAGGSA-N 0 2 322.361 2.456 20 5 DEBDLN NC(=O)Nc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000356321244 404447482 /nfs/dbraw/zinc/44/74/82/404447482.db2.gz MQXIYNAVXBLJGB-UHFFFAOYSA-N 0 2 316.273 2.043 20 5 DEBDLN Cc1ccccc1S(=O)(=O)Nc1ccc([N+](=O)[O-])c(C)n1 ZINC000352878468 404678937 /nfs/dbraw/zinc/67/89/37/404678937.db2.gz VBGBBWRVWGBHOJ-UHFFFAOYSA-N 0 2 307.331 2.407 20 5 DEBDLN O=C(c1cc([N+](=O)[O-])ccc1O)N1CCOC[C@H]1c1ccco1 ZINC000378535705 404995360 /nfs/dbraw/zinc/99/53/60/404995360.db2.gz ARZILQKZCUHCDQ-LBPRGKRZSA-N 0 2 318.285 2.107 20 5 DEBDLN COc1cc([C@@H](C)NC(=O)c2cc([N+](=O)[O-])ccc2O)ccn1 ZINC000436736265 405132432 /nfs/dbraw/zinc/13/24/32/405132432.db2.gz GBHHQHLUJMDCNW-SECBINFHSA-N 0 2 317.301 2.195 20 5 DEBDLN C[C@@H]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC1(F)F ZINC000436818703 405145965 /nfs/dbraw/zinc/14/59/65/405145965.db2.gz LTKUTIHSBCFOMQ-MRVPVSSYSA-N 0 2 300.261 2.418 20 5 DEBDLN O=C(NCCOc1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1O ZINC000436951217 405167359 /nfs/dbraw/zinc/16/73/59/405167359.db2.gz FLZRRLYRLIONIO-UHFFFAOYSA-N 0 2 320.276 2.248 20 5 DEBDLN O=C(NCCCc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1O ZINC000437003374 405178862 /nfs/dbraw/zinc/17/88/62/405178862.db2.gz VCPYTRKUIYTUAW-UHFFFAOYSA-N 0 2 316.313 2.369 20 5 DEBDLN COc1ccc(O)c(NC(=O)c2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000436989404 405174940 /nfs/dbraw/zinc/17/49/40/405174940.db2.gz RJLSNQCDOJMKHS-UHFFFAOYSA-N 0 2 304.258 2.267 20 5 DEBDLN C[C@H]1[C@H](C(=O)[O-])CCN1c1[nH+]ccc2ccc([N+](=O)[O-])cc21 ZINC000577497124 406838666 /nfs/dbraw/zinc/83/86/66/406838666.db2.gz SYSZFVMGMMCNEG-JOYOIKCWSA-N 0 2 301.302 2.442 20 5 DEBDLN Cc1noc(C)c1C[C@H](C)NC(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000132271480 196240811 /nfs/dbraw/zinc/24/08/11/196240811.db2.gz OLGXORGOLGWIDF-QMMMGPOBSA-N 0 2 319.317 2.266 20 5 DEBDLN O=C(c1cc([N+](=O)[O-])ccc1O)N1C[C@@]2(CCCO2)[C@H]1C1CC1 ZINC000294657460 304505474 /nfs/dbraw/zinc/50/54/74/304505474.db2.gz DULQOXJUHPHYCM-ZBFHGGJFSA-N 0 2 318.329 2.084 20 5 DEBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cnc2n1CCCC2 ZINC000367495128 269077214 /nfs/dbraw/zinc/07/72/14/269077214.db2.gz KWBNTLFPUZAZQH-UHFFFAOYSA-N 0 2 302.290 2.086 20 5 DEBDLN CC(C)n1ccc(CNC(=O)c2ccc([N+](=O)[O-])c(O)c2)n1 ZINC000515332809 269349362 /nfs/dbraw/zinc/34/93/62/269349362.db2.gz TYAMWNOTOSFENL-UHFFFAOYSA-N 0 2 304.306 2.008 20 5 DEBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N1CC[C@@H](COC(F)F)C1 ZINC000436664760 304534180 /nfs/dbraw/zinc/53/41/80/304534180.db2.gz KNHPHYGPSCHROO-MRVPVSSYSA-N 0 2 316.260 2.002 20 5 DEBDLN C[C@@H](NC(=O)[O-])[C@H]1CCC[N@H+](Cc2cc(O)ccc2[N+](=O)[O-])C1 ZINC000833812364 605597225 /nfs/dbraw/zinc/59/72/25/605597225.db2.gz IYHVNRSNZGCHBT-MNOVXSKESA-N 0 2 323.349 2.169 20 5 DEBDLN C[C@@H](NC(=O)[O-])[C@H]1CCC[N@@H+](Cc2cc(O)ccc2[N+](=O)[O-])C1 ZINC000833812364 605597230 /nfs/dbraw/zinc/59/72/30/605597230.db2.gz IYHVNRSNZGCHBT-MNOVXSKESA-N 0 2 323.349 2.169 20 5 DEBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N1CC(Cc2ccoc2)C1 ZINC000890572738 622692586 /nfs/dbraw/zinc/69/25/86/622692586.db2.gz MTNNSEBFUJWFSU-UHFFFAOYSA-N 0 2 302.286 2.208 20 5 DEBDLN Cc1ccc(Cc2nnc(NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])s2)cc1 ZINC000839671454 639799187 /nfs/dbraw/zinc/79/91/87/639799187.db2.gz AJGUHVPPSGGTGM-GHMZBOCLSA-N 0 2 318.358 2.041 20 5 DEBDLN Cc1cnc(NS(=O)(=O)c2c(C)c(C)ccc2[N+](=O)[O-])nc1 ZINC000758424210 639958669 /nfs/dbraw/zinc/95/86/69/639958669.db2.gz DQPJREOTOIEJCA-UHFFFAOYSA-N 0 2 322.346 2.111 20 5 DEBDLN O=[N+]([O-])[C@@H]1C[C@H]1c1nc(-c2ccc(N3CCCCC3)nc2)no1 ZINC000841733214 650553833 /nfs/dbraw/zinc/55/38/33/650553833.db2.gz UITSVZIKWPUIQY-VXGBXAGGSA-N 0 2 315.333 2.255 20 5 DEBDLN CN(C(=O)[C@@H]1C[C@H]1[N+](=O)[O-])c1ccc(Br)cc1F ZINC000840283360 646747062 /nfs/dbraw/zinc/74/70/62/646747062.db2.gz NEIWDBYQASQBCM-GMSGAONNSA-N 0 2 317.114 2.216 20 5 DEBDLN O=C([O-])/C=C/c1ccc(NCCn2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000920961549 648265032 /nfs/dbraw/zinc/26/50/32/648265032.db2.gz QYIUSSWRCPHZFS-DUXPYHPUSA-N 0 2 302.290 2.001 20 5 DEBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1csc2cncn21 ZINC000356321709 685358804 /nfs/dbraw/zinc/35/88/04/685358804.db2.gz NELPJBXRHKZLIG-UHFFFAOYSA-N 0 2 304.287 2.262 20 5 DEBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N1CC[C@H](O)[C@@H]2CCCC[C@@H]21 ZINC001175029920 794125339 /nfs/dbraw/zinc/12/53/39/794125339.db2.gz MQEQUPWEIOUJSE-XBFCOCLRSA-N 0 2 320.345 2.066 20 5 DEBDLN COc1ccnc(-c2noc(-c3c(O)cccc3[N+](=O)[O-])n2)c1 ZINC001216847220 802034290 /nfs/dbraw/zinc/03/42/90/802034290.db2.gz VRPBCKHEXBFAKV-UHFFFAOYSA-N 0 2 314.257 2.421 20 5 DEBDLN CCOC(=O)[C@H]1CCC[C@H]1Oc1cc(O)cc(O)c1[N+](=O)[O-] ZINC001228970195 803437530 /nfs/dbraw/zinc/43/75/30/803437530.db2.gz HDJSKLXFIPZMJF-GXSJLCMTSA-N 0 2 311.290 2.117 20 5 DEBDLN O=C(N[C@@H](C1CCC1)[C@H]1CCCO1)c1ccc([N+](=O)[O-])cc1O ZINC001634290321 1078424607 /nfs/dbraw/zinc/42/46/07/1078424607.db2.gz YEPLJIOCPJYELQ-CABCVRRESA-N 0 2 320.345 2.378 20 5 DEBDLN O=C(c1cccc(O)c1[N+](=O)[O-])N1CCC[C@@H]1[C@H]1CCC[C@H]1O ZINC000331854317 234198226 /nfs/dbraw/zinc/19/82/26/234198226.db2.gz RXKJMJMBJGEYJI-RAIGVLPGSA-N 0 2 320.345 2.066 20 5 DEBDLN CC[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)[C@H](CC)CO1 ZINC000403925403 356730558 /nfs/dbraw/zinc/73/05/58/356730558.db2.gz RKEVDCOYRWSJGS-VXGBXAGGSA-N 0 2 308.334 2.330 20 5 DEBDLN CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])c([O-])c1)c1[nH]cc[nH+]1 ZINC000276767718 213096425 /nfs/dbraw/zinc/09/64/25/213096425.db2.gz XUVWMXLVGPYHDZ-LBPRGKRZSA-N 0 2 304.306 2.151 20 5 DEBDLN Cc1cc(N2N=C(c3ccc([N+](=O)[O-])cc3)CC2=O)nc(C)n1 ZINC000603920661 360874114 /nfs/dbraw/zinc/87/41/14/360874114.db2.gz APIOSBDUDDZZMU-UHFFFAOYSA-N 0 2 311.301 2.143 20 5 DEBDLN COC(=O)CC(C)(C)CC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000611294651 361573899 /nfs/dbraw/zinc/57/38/99/361573899.db2.gz BWPPAYGHIPCRRW-UHFFFAOYSA-N 0 2 310.306 2.218 20 5 DEBDLN COCCCn1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1 ZINC000266277653 205234046 /nfs/dbraw/zinc/23/40/46/205234046.db2.gz SLVLNHNZQXABIR-UHFFFAOYSA-N 0 2 321.293 2.480 20 5 DEBDLN Cc1cc(NCc2n[nH]c(=O)[nH]2)c([N+](=O)[O-])cc1C(F)(F)F ZINC000338675307 404474780 /nfs/dbraw/zinc/47/47/80/404474780.db2.gz CVLUQZSHXSISAK-UHFFFAOYSA-N 0 2 317.227 2.358 20 5 DEBDLN O=C(N[C@@H]1CCOC2(CCC2)C1)c1ccc([N+](=O)[O-])cc1O ZINC000548465262 285744801 /nfs/dbraw/zinc/74/48/01/285744801.db2.gz MPCCNTFIGWNXMB-SNVBAGLBSA-N 0 2 306.318 2.132 20 5 DEBDLN CN(CCc1ccccn1)C(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000073048389 401715937 /nfs/dbraw/zinc/71/59/37/401715937.db2.gz QTPDEKRORIMDEJ-UHFFFAOYSA-N 0 2 301.302 2.010 20 5 DEBDLN O=C(N[C@@H]1CCc2c1cccc2O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000111600840 401717820 /nfs/dbraw/zinc/71/78/20/401717820.db2.gz GBDFDEOSDWLSQS-GFCCVEGCSA-N 0 2 314.297 2.423 20 5 DEBDLN COc1cc(S(=O)(=O)Nc2ccc(C)nc2)ccc1[N+](=O)[O-] ZINC000121302493 402027260 /nfs/dbraw/zinc/02/72/60/402027260.db2.gz DTNNUBCFFHCFPS-UHFFFAOYSA-N 0 2 323.330 2.108 20 5 DEBDLN CCN(CC)C(=O)C[N@H+](Cc1cccc([N+](=O)[O-])c1)C1CC1 ZINC000153277410 402136498 /nfs/dbraw/zinc/13/64/98/402136498.db2.gz LNAHIOZKTBWRTR-UHFFFAOYSA-N 0 2 305.378 2.428 20 5 DEBDLN CN(CCOc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000184593200 402281258 /nfs/dbraw/zinc/28/12/58/402281258.db2.gz CCCBKNWXPXRKMN-UHFFFAOYSA-N 0 2 316.313 2.451 20 5 DEBDLN Cc1ccc(CO)cc1NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000184953790 402312570 /nfs/dbraw/zinc/31/25/70/402312570.db2.gz JWFNQAHURODTEO-UHFFFAOYSA-N 0 2 302.286 2.353 20 5 DEBDLN C[C@H](CNC(=O)c1ccc([N+](=O)[O-])c(O)c1)c1nccs1 ZINC000186005567 402396502 /nfs/dbraw/zinc/39/65/02/402396502.db2.gz MMYINOLRDKSXGP-MRVPVSSYSA-N 0 2 307.331 2.290 20 5 DEBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1ncoc1[C@@H]1CCCO1 ZINC000166143393 402482104 /nfs/dbraw/zinc/48/21/04/402482104.db2.gz WZTMKYLNEPABAT-NSHDSACASA-N 0 2 319.273 2.392 20 5 DEBDLN O=C(NCCOCc1ccccc1)c1ccc([N+](=O)[O-])cc1O ZINC000187625012 402506830 /nfs/dbraw/zinc/50/68/30/402506830.db2.gz UJZZHVOCAQPUQI-UHFFFAOYSA-N 0 2 316.313 2.247 20 5 DEBDLN C[S@@](=O)c1ccc(NC(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000180073215 402606523 /nfs/dbraw/zinc/60/65/23/402606523.db2.gz PHOFNYRZXFDQEO-JOCHJYFZSA-N 0 2 320.326 2.290 20 5 DEBDLN O=C(c1ccc([N+](=O)[O-])c([O-])c1)N1CCC(c2[nH]cc[nH+]2)CC1 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