smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)=CCc1c2c(c(O)c3c(=O)c4cc5c(c(O)c4oc13)OC(C)(C)C=C5)C=CC(C)(C)O2 ZINC000013382720 291563734 /nfs/dbraw/zinc/56/37/34/291563734.db2.gz NOGPWNDHSHIXIK-UHFFFAOYSA-N 0 0 460.526 6.235 1 5 biogenic,in-vitro JKBFRN CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)CCCC2(C)C ZINC000085489889 291572546 /nfs/dbraw/zinc/57/25/46/291572546.db2.gz UPXFGYVZZILJIV-RDASVCAUSA-N 0 0 486.784 10.315 1 5 biogenic,in-vitro JKBFRN COc1cc2oc3c(C)c(=O)cc4oc(-c5ccccc5)cc(c43)c2c2c1C=C[C@@H](c1ccccc1)O2 ZINC000059586224 291590968 /nfs/dbraw/zinc/59/09/68/291590968.db2.gz HMNBMMYNYCMVLA-DEOSSOPVSA-N 0 0 486.523 7.823 1 5 biogenic,in-vitro JKBFRN COc1cc2c(cc1OC)-c1cc(C(F)(F)F)cc(-c3cc([N+](=O)[O-])ccc3[O-])[n+]1C(C)(C)C2 ZINC000008755138 554657067 /nfs/dbraw/zinc/65/70/67/554657067.db2.gz KSVHQBIKCUNEEK-UHFFFAOYSA-O 0 0 475.443 5.249 2 5 JKBFRN CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000012496876 571696004 /nfs/dbraw/zinc/69/60/04/571696004.db2.gz KRXOUZZWQXTUIB-MXZUZJFWSA-O 0 0 474.706 6.781 1 5 endogenous,in-man JKBFRN Cc1cc(NCCCCCCNc2cc(C)nc3cc([N+](=O)[O-])ccc32)c2ccc([N+](=O)[O-])cc2n1 ZINC000001560988 562921480 /nfs/dbraw/zinc/92/14/80/562921480.db2.gz RGRVGIPPZPIPDM-UHFFFAOYSA-N 0 0 488.548 6.301 1 5 JKBFRN CCOC(=O)Cn1c2cc(OC)c(OC)c3nc(Cl)c4cc(-c5ccccc5)cc(c1=O)c4c23 ZINC000001656641 562922821 /nfs/dbraw/zinc/92/28/21/562922821.db2.gz OXAFYGIPDITGTO-UHFFFAOYSA-N 0 0 476.916 5.041 1 5 JKBFRN CC(=O)Oc1ccc2c(c1)c1c(c(OC(C)=O)c3ccccc3c1OC(C)=O)n2Cc1cccc(C)c1 ZINC000001663202 562923144 /nfs/dbraw/zinc/92/31/44/562923144.db2.gz ARIJSAZJBZZOOY-UHFFFAOYSA-N 0 0 495.531 6.080 1 5 JKBFRN COc1cc(/C=C2/S[C@H](c3ccccc3)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC ZINC000001860878 562923687 /nfs/dbraw/zinc/92/36/87/562923687.db2.gz NZVKIFPBOUWGEQ-BLJGQIRFSA-N 0 0 478.526 5.440 1 5 JKBFRN NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1 ZINC000003948753 562930684 /nfs/dbraw/zinc/93/06/84/562930684.db2.gz HNXYHZZMVJBSRC-UHFFFAOYSA-N 0 0 467.472 5.512 1 5 JKBFRN O=C1c2c3c4ccccc4[nH]c3c3c(c4ccccc4n3C[C@H]3CO3)c2C(=O)N1Cc1ccccc1 ZINC000005616041 562934464 /nfs/dbraw/zinc/93/44/64/562934464.db2.gz OFQDNQXFLVBEHM-SFHVURJKSA-N 0 0 471.516 5.624 1 5 JKBFRN O=[N+]([O-])c1cccc(C2=NN(c3ccccc3)[C@@H]3c4cc(Br)ccc4OC[C@@H]23)c1 ZINC000005823931 562935153 /nfs/dbraw/zinc/93/51/53/562935153.db2.gz USKXNVQGGUMSLO-SIKLNZKXSA-N 0 0 450.292 5.332 1 5 JKBFRN O=[N+]([O-])c1cccc(C2=NN(c3ccccc3)[C@@H]3c4cc(Br)ccc4OC[C@H]23)c1 ZINC000005823929 562935154 /nfs/dbraw/zinc/93/51/54/562935154.db2.gz USKXNVQGGUMSLO-DENIHFKCSA-N 0 0 450.292 5.332 1 5 JKBFRN Cc1ccc(S(=O)(=O)c2[nH]cc(/C(=C\C3CCCCC3)[N+](=O)[O-])c2C2CCCCC2)cc1 ZINC000005840591 562935436 /nfs/dbraw/zinc/93/54/36/562935436.db2.gz KVDQZTZZWPUXNM-XQNSMLJCSA-N 0 0 456.608 6.402 1 5 JKBFRN O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2c(ccc3ccccc32)oc1=O ZINC000006006861 562936262 /nfs/dbraw/zinc/93/62/62/562936262.db2.gz GZPNMFVPEZNCRB-UHFFFAOYSA-N 0 0 456.567 6.123 1 5 JKBFRN Clc1ccc(/C=C/c2cc(-c3ccc(-c4ccccc4)cc3)nc3ccc4ccccc4c23)cc1 ZINC000008426891 562939167 /nfs/dbraw/zinc/93/91/67/562939167.db2.gz CIOXBDFHBJODCS-JLHYYAGUSA-N 0 0 467.999 9.546 1 5 JKBFRN FC(F)(F)c1cc(NC(=S)Nc2ccc3cc4ccccc4cc3c2)cc(C(F)(F)F)c1 ZINC000008689882 562953722 /nfs/dbraw/zinc/95/37/22/562953722.db2.gz CFUOKLUICPHJND-UHFFFAOYSA-N 0 0 464.434 7.840 1 5 aggregator JKBFRN CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-] ZINC000013560023 562975172 /nfs/dbraw/zinc/97/51/72/562975172.db2.gz PJWBXCVXFOIRAN-UHFFFAOYSA-N 0 0 491.353 5.237 1 5 JKBFRN COc1cccc(-c2ccccc2Cn2cnc3c2ncnc3SCc2ccc([N+](=O)[O-])cc2)c1 ZINC000013584466 562976200 /nfs/dbraw/zinc/97/62/00/562976200.db2.gz HHMGOAOOXHDRDW-UHFFFAOYSA-N 0 0 483.553 5.751 1 5 JKBFRN COc1ccc(-c2ccccc2Cn2cnc3c2ncnc3SCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013584468 562976204 /nfs/dbraw/zinc/97/62/04/562976204.db2.gz MLIVZRDGTMCRPT-UHFFFAOYSA-N 0 0 483.553 5.751 1 5 JKBFRN O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccc(O)cc2)cc1 ZINC000013584481 562976252 /nfs/dbraw/zinc/97/62/52/562976252.db2.gz BTDUKDRJFXGXRS-UHFFFAOYSA-N 0 0 469.526 5.448 1 5 JKBFRN COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc([N+](=O)[O-])c4)cc3)c2cc1OC ZINC000013610099 562979256 /nfs/dbraw/zinc/97/92/56/562979256.db2.gz FEMXGYPLUJMECJ-UHFFFAOYSA-N 0 0 460.446 5.597 1 5 JKBFRN O=C(c1ccc([N+](=O)[O-])cc1)N1Cc2ccccc2[C@H](c2ccccc2Cl)c2ccccc21 ZINC000013913493 563004597 /nfs/dbraw/zinc/00/45/97/563004597.db2.gz OJHQXFWFJZJEEA-AREMUKBSSA-N 0 0 454.913 6.589 1 5 JKBFRN COc1ccc2c(ccc3c(-c4c(O)cc(OC)c5c6ccc(O)cc6ccc45)c(O)cc(OC)c23)c1 ZINC000015274408 563011607 /nfs/dbraw/zinc/01/16/07/563011607.db2.gz RAUMZOBPMPBWRG-UHFFFAOYSA-N 0 0 492.527 7.109 1 5 biogenic,in-vitro JKBFRN O=C(OCc1ccc(Cl)cc1)[C@@H](c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc21 ZINC000026750940 563035237 /nfs/dbraw/zinc/03/52/37/563035237.db2.gz BDQKQZBSECLBLP-MHZLTWQESA-N 0 0 481.935 6.645 1 5 JKBFRN CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc32)c(OC)c1 ZINC000026844047 563036997 /nfs/dbraw/zinc/03/69/97/563036997.db2.gz WMQZGIGLGSIZLF-UHFFFAOYSA-N 0 0 450.564 5.467 1 5 JKBFRN COc1ccc(CN2c3cc4cc(OC)c(OC)c(OC)c4c4cc(OC)cc(c34)C2=O)cc1 ZINC000027105471 563040245 /nfs/dbraw/zinc/04/02/45/563040245.db2.gz DLOMVFWEULJIQU-UHFFFAOYSA-N 0 0 459.498 5.196 1 5 JKBFRN O=C(CC[C@@H](Oc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1)C1CCN(c2ccc(F)cc2)CC1 ZINC000027630473 563047558 /nfs/dbraw/zinc/04/75/58/563047558.db2.gz CKKSTBUHZHMYFV-HHHXNRCGSA-N 0 0 480.511 6.259 1 5 JKBFRN CCCn1c2ccc(NC(=O)NC(C)(C)C)cc2nc1SCc1cc([N+](=O)[O-])ccc1OC ZINC000028524009 563067071 /nfs/dbraw/zinc/06/70/71/563067071.db2.gz DGVKFHCGTRSOLE-UHFFFAOYSA-N 0 0 471.583 5.575 1 5 JKBFRN COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)CC(C)(C)C)ccc2n1C(C)C ZINC000028524656 563067192 /nfs/dbraw/zinc/06/71/92/563067192.db2.gz LVUPBNNPBKETLI-UHFFFAOYSA-N 0 0 470.595 6.201 1 5 JKBFRN Cc1nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c(=O)n1-c1ccccc1Br ZINC000028646035 563073239 /nfs/dbraw/zinc/07/32/39/563073239.db2.gz LHFCRZKFFDOROM-UHFFFAOYSA-N 0 0 476.761 6.325 1 5 JKBFRN Cc1nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c(=O)n1-c1ccc(Br)cc1 ZINC000028646041 563073263 /nfs/dbraw/zinc/07/32/63/563073263.db2.gz AWCOVDCFHZRJTM-UHFFFAOYSA-N 0 0 476.761 6.325 1 5 JKBFRN COc1ccc(-n2c(C)nc3c(-c4ccc(Br)cc4)nc4ccccc4c3c2=O)cc1 ZINC000028646077 563073361 /nfs/dbraw/zinc/07/33/61/563073361.db2.gz MUOUJTGOARFKMQ-UHFFFAOYSA-N 0 0 472.342 5.680 1 5 JKBFRN Nn1c(=O)c2c3ccccc3nc(-c3ccc(Br)cc3)c2nc1-c1ccc(Cl)cc1 ZINC000028708395 563075867 /nfs/dbraw/zinc/07/58/67/563075867.db2.gz DNWQRIUFILNVPU-UHFFFAOYSA-N 0 0 477.749 5.408 1 5 JKBFRN COc1cc2cc(-c3ccc(CN(C)Cc4ccccc4[N+](=O)[O-])cc3)c(=O)oc2cc1OC ZINC000028710685 563076287 /nfs/dbraw/zinc/07/62/87/563076287.db2.gz YNJVJLWDZRPHHU-UHFFFAOYSA-N 0 0 460.486 5.017 1 5 JKBFRN C[N+](C)(C)[C@@H]1CCC[C@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1CCCCC1 ZINC000028712527 563077068 /nfs/dbraw/zinc/07/70/68/563077068.db2.gz UNKINHDOSMZFNA-JWQCQUIFSA-O 0 0 458.644 7.149 1 5 JKBFRN Cc1c(=O)[nH]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1Cc1c(Cl)cccc1Cl ZINC000028862940 563083341 /nfs/dbraw/zinc/08/33/41/563083341.db2.gz LGLGBCYKVXGUKZ-ONEGZZNKSA-N 0 0 462.358 5.690 1 5 JKBFRN CCc1c(=O)[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc1Cc1c(Cl)cccc1Cl ZINC000028862811 563083374 /nfs/dbraw/zinc/08/33/74/563083374.db2.gz KHZXDLVFVJJMPP-UHFFFAOYSA-N 0 0 450.347 5.430 1 5 JKBFRN CCCc1cc(=O)oc2c1c1c(c3c2C(=O)C[C@@H](C)O3)[C@H](OCC)C[C@@H](c2ccccc2[N+](=O)[O-])O1 ZINC000029132863 563097464 /nfs/dbraw/zinc/09/74/64/563097464.db2.gz QOLVZALCPIGQFF-VOBQZIQPSA-N 0 0 493.512 5.609 1 5 JKBFRN O=C1[C@@H](Oc2ccccc2)[C@H](c2ccccc2)N1c1cc2c3ccccc3ccc2c2ccccc21 ZINC000029251111 563099582 /nfs/dbraw/zinc/09/95/82/563099582.db2.gz YPPPSLAAJRMTOB-ACHIHNKUSA-N 0 0 465.552 7.682 1 5 JKBFRN CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)c(CCCOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000029394350 563102064 /nfs/dbraw/zinc/10/20/64/563102064.db2.gz KCXHYGGBNFDKMD-ZEQRLZLVSA-N 0 0 494.544 6.613 1 5 JKBFRN CC[C@@H](c1ccc(O)cc1)[C@H](CSCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029394693 563102104 /nfs/dbraw/zinc/10/21/04/563102104.db2.gz LEHCZMPJVACDMT-LEWJYISDSA-N 0 0 494.573 5.665 1 5 JKBFRN CC[C@@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)c(CCCNc2ccc([N+](=O)[O-])c3nonc32)c1 ZINC000029398328 563102299 /nfs/dbraw/zinc/10/22/99/563102299.db2.gz UEXTVXPWIGUXFY-FCHUYYIVSA-N 0 0 490.560 6.274 1 5 JKBFRN CC[C@@H](c1ccc(O)c(CCCNc2ccc([N+](=O)[O-])c3nonc32)c1)[C@H](CC)c1ccc(O)cc1 ZINC000029398319 563102304 /nfs/dbraw/zinc/10/23/04/563102304.db2.gz UEXTVXPWIGUXFY-YADHBBJMSA-N 0 0 490.560 6.274 1 5 JKBFRN CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)c(CCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000029401627 563102601 /nfs/dbraw/zinc/10/26/01/563102601.db2.gz MLORPVDQFWDMDN-DNQXCXABSA-N 0 0 493.560 6.646 1 5 JKBFRN N=c1sc(-c2cc([N+](=O)[O-])ccc2F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl ZINC000029416544 563103698 /nfs/dbraw/zinc/10/36/98/563103698.db2.gz WZGXDUPMBHZLQB-UHFFFAOYSA-N 0 0 453.204 5.453 1 5 JKBFRN NC(=O)[C@H](Cc1ccccc1)N(Cc1cc(-c2ccccc2Cl)on1)Cc1ccc([N+](=O)[O-])cc1 ZINC000029548315 563106106 /nfs/dbraw/zinc/10/61/06/563106106.db2.gz CBVUOWILHTWDDD-DEOSSOPVSA-N 0 0 490.947 5.002 1 5 JKBFRN CC(C)c1ccc2nc3ccc(C(=O)NCCCCCCCc4cccnc4)cn3c(=O)c2c1 ZINC000029565981 563107329 /nfs/dbraw/zinc/10/73/29/563107329.db2.gz ZLUDCDWWQGXASZ-UHFFFAOYSA-N 0 0 456.590 5.289 1 5 JKBFRN C[C@@](O)(CSc1ccc(Cl)c(Cl)c1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1 ZINC000034801496 563115492 /nfs/dbraw/zinc/11/54/92/563115492.db2.gz YECZKKACMOWMFM-QGZVFWFLSA-N 0 0 465.280 6.402 1 5 JKBFRN CC(C)(C)c1ccc(C(=O)OC[C@@](C)(O)c2cc3cc([N+](=O)[O-])c(C(F)(F)F)cc3[nH]2)cc1 ZINC000034801525 563115531 /nfs/dbraw/zinc/11/55/31/563115531.db2.gz RCRCQCOQIYUMJI-JOCHJYFZSA-N 0 0 464.440 5.457 1 5 JKBFRN C[C@](O)(COC(=O)c1ccccc1C(F)(F)F)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1 ZINC000034801535 563115567 /nfs/dbraw/zinc/11/55/67/563115567.db2.gz KVTAFLVWAAKRDT-SFHVURJKSA-N 0 0 476.329 5.178 1 5 JKBFRN O=C1c2ccccc2[C@](O[C@@H]2CC[C@H](O)C2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000035880580 563121096 /nfs/dbraw/zinc/12/10/96/563121096.db2.gz RTMYOLAVEDNGOT-VVZHRXSXSA-N 0 0 478.932 5.035 1 5 JKBFRN COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)[C@@H](O)[C@@H](OC(=O)CC(C)C)C(C)(C)O2 ZINC000035936394 563121362 /nfs/dbraw/zinc/12/13/62/563121362.db2.gz SJMFGQPYENWZEF-VSGBNLITSA-N 0 0 489.568 5.016 1 5 JKBFRN CCSc1ccc(Nc2ncnc(N3CCC(c4nc(C(C)C)no4)CC3)c2[N+](=O)[O-])cc1 ZINC000040874087 563151880 /nfs/dbraw/zinc/15/18/80/563151880.db2.gz YFLIBDGYNPRMAW-UHFFFAOYSA-N 0 0 469.571 5.131 1 5 JKBFRN COc1ccc([C@@](O)(c2cc3cc([N+](=O)[O-])cc(-c4ccccc4)c3o2)c2cncn2C)cc1 ZINC000040897897 563154146 /nfs/dbraw/zinc/15/41/46/563154146.db2.gz IFKAALRNWXMIOI-SANMLTNESA-N 0 0 455.470 5.034 1 5 JKBFRN CCCCN(CCCC)C(=O)c1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cn1C ZINC000040934881 563157662 /nfs/dbraw/zinc/15/76/62/563157662.db2.gz OYYXRDMJCDQFME-UHFFFAOYSA-N 0 0 462.594 6.314 1 5 JKBFRN O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@H](O)Cn3ccnc3)c(Cc3ccccc3)cc2c1 ZINC000043024400 563165274 /nfs/dbraw/zinc/16/52/74/563165274.db2.gz NWZWEGAUPAOXBG-RUZDIDTESA-N 0 0 484.487 5.595 1 5 JKBFRN O=C1S/C(=C/c2c3ccccc3nc3ccccc32)C(=O)N1Cc1ccc(Br)cc1 ZINC000043173984 563168120 /nfs/dbraw/zinc/16/81/20/563168120.db2.gz CLVMUFNPZQJGKR-LPYMAVHISA-N 0 0 475.367 6.387 1 5 JKBFRN CCOc1cc2nc(-c3ccc(NC(=O)/C=C/c4ccc(F)cc4)cc3)n(O)c2cc1[N+](=O)[O-] ZINC000045245207 563181613 /nfs/dbraw/zinc/18/16/13/563181613.db2.gz JZWCVRYGGVESNQ-LFYBBSHMSA-N 0 0 462.437 5.039 1 5 JKBFRN COc1cc(OC)cc(-c2nn(-c3ccc([N+](=O)[O-])cc3Cl)c(=S)n2Cc2ccco2)c1 ZINC000045339089 563190991 /nfs/dbraw/zinc/19/09/91/563190991.db2.gz XSMOGKLBHUYLBN-UHFFFAOYSA-N 0 0 472.910 5.290 1 5 JKBFRN Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCOc1ccc([N+](=O)[O-])cc1)C2 ZINC000049068734 563200992 /nfs/dbraw/zinc/20/09/92/563200992.db2.gz UGHAASOWTMWNED-UHFFFAOYSA-N 0 0 492.384 5.213 1 5 JKBFRN O=c1cc(COc2ccc(-c3cc(-c4ccccc4)nc(=S)[nH]3)cc2)c2ccc3ccccc3c2o1 ZINC000049803653 563204175 /nfs/dbraw/zinc/20/41/75/563204175.db2.gz XYKHELAKLXXRGN-UHFFFAOYSA-N 0 0 488.568 7.312 1 5 JKBFRN O=c1cc(COc2ccc(-c3cc(-c4ccccc4)nc(=O)[nH]3)cc2)c2c(ccc3ccccc32)o1 ZINC000049807599 563204225 /nfs/dbraw/zinc/20/42/25/563204225.db2.gz SXJCXXRPGBSYHJ-UHFFFAOYSA-N 0 0 472.500 5.943 1 5 JKBFRN COc1cc([C@@H](CC(=O)c2cccc(F)c2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000049808658 563204368 /nfs/dbraw/zinc/20/43/68/563204368.db2.gz IDWGZQMADMFOIG-HXUWFJFHSA-N 0 0 454.454 5.186 1 5 JKBFRN Cc1ccc(Nc2cc(Oc3c(C)cc(Br)cc3C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000053314337 563205914 /nfs/dbraw/zinc/20/59/14/563205914.db2.gz VCZHIFKMFUBLFY-UHFFFAOYSA-N 0 0 472.295 6.727 1 5 JKBFRN CC(=O)C[C@@H](O)/C(C)=C/C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C ZINC000014685504 571719730 /nfs/dbraw/zinc/71/97/30/571719730.db2.gz IMAVGDVEEYAALY-WQZGWWIISA-N 0 0 490.728 7.834 1 5 endogenous,in-man JKBFRN CC(=O)C[C@H](O)/C(C)=C/C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C ZINC000014685502 571719809 /nfs/dbraw/zinc/71/98/09/571719809.db2.gz IMAVGDVEEYAALY-KHEUUHAXSA-N 0 0 490.728 7.834 1 5 endogenous,in-man JKBFRN C[N+](C)(C)[C@H]1CCC[C@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1CCCCC1 ZINC000028712528 717115664 /nfs/dbraw/zinc/11/56/64/717115664.db2.gz UNKINHDOSMZFNA-LOSJGSFVSA-O 0 0 458.644 7.149 1 5 JKBFRN CC(C)=CCc1c(O)c2c(c3oc4cc5c(c(O)c4c(=O)c13)C=CC(C)(C)O5)C=CC(C)(C)O2 ZINC000014586286 560222550 /nfs/dbraw/zinc/22/25/50/560222550.db2.gz YXCXOSIXGSUDDV-UHFFFAOYSA-N 0 0 460.526 6.235 1 5 biogenic,in-vitro JKBFRN Nc1c(-c2cccc3ccccc32)c2ccc([N+](=O)[O-])cc2c(=O)n1-c1nc2ccccc2s1 ZINC000001653900 562922612 /nfs/dbraw/zinc/92/26/12/562922612.db2.gz 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563075468 /nfs/dbraw/zinc/07/54/68/563075468.db2.gz BDDNZLVIKIKTNJ-SANMLTNESA-N 0 0 469.537 5.740 1 5 JKBFRN CCOC(=O)Oc1c2[nH]c3ccc(C(=O)OCC)cc3c2cc2c3cc(C(=O)OCC)ccc3[nH]c21 ZINC000028710099 563076038 /nfs/dbraw/zinc/07/60/38/563076038.db2.gz MDYMYIMXJDBOSA-UHFFFAOYSA-N 0 0 488.496 5.844 1 5 JKBFRN O=C(NC/C=C/C[N+]1([O-])CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1 ZINC000028711323 563076370 /nfs/dbraw/zinc/07/63/70/563076370.db2.gz HGHZRWWRCHMWQC-ONEGZZNKSA-N 0 0 497.426 5.176 1 5 JKBFRN C[N+](C)(C)[C@@H]1CCCC[C@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1CCCCC1 ZINC000028712523 563077073 /nfs/dbraw/zinc/07/70/73/563077073.db2.gz ZBEORDZSEHCNHX-CLJLJLNGSA-O 0 0 472.671 7.539 1 5 JKBFRN COc1cc2c(cc1CCc1ccncc1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2 ZINC000029125951 563094986 /nfs/dbraw/zinc/09/49/86/563094986.db2.gz CKTLWCQCWAQUSF-UHFFFAOYSA-N 0 0 496.523 5.769 1 5 JKBFRN CC[C@H](c1ccc(O)cc1)[C@@H](CSCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1 ZINC000029394683 563102072 /nfs/dbraw/zinc/10/20/72/563102072.db2.gz LEHCZMPJVACDMT-RTWAWAEBSA-N 0 0 494.573 5.665 1 5 JKBFRN CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)c(CCCNc2ccc([N+](=O)[O-])c3nonc32)c1 ZINC000029398325 563102306 /nfs/dbraw/zinc/10/23/06/563102306.db2.gz UEXTVXPWIGUXFY-FGZHOGPDSA-N 0 0 490.560 6.274 1 5 JKBFRN CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)c(CCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000029401623 563102576 /nfs/dbraw/zinc/10/25/76/563102576.db2.gz MLORPVDQFWDMDN-ZEQRLZLVSA-N 0 0 493.560 6.646 1 5 JKBFRN CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@@H](NCc1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000029479763 563105198 /nfs/dbraw/zinc/10/51/98/563105198.db2.gz REPLDDGMOISVCL-AREMUKBSSA-N 0 0 474.605 6.494 1 5 JKBFRN O=C1c2ccccc2CS[C@@]12ON=C(c1ccc(Cl)cc1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000031909957 563109167 /nfs/dbraw/zinc/10/91/67/563109167.db2.gz AUYAUUMMBWPIBH-NZQKXSOJSA-N 0 0 450.903 5.592 1 5 JKBFRN COc1ccc(-c2c3ccc(cc4ccc(n4)c(-c4ccccc4)c4ccc(cc5ccc2[nH]5)n4)[nH]3)cc1 ZINC000034629306 563114071 /nfs/dbraw/zinc/11/40/71/563114071.db2.gz IGVQITJKMBBURZ-UHFFFAOYSA-N 0 0 492.582 8.213 1 5 JKBFRN C[C@](O)(COC(=O)c1ccc(-c2ccccc2)cc1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1 ZINC000034801527 563115544 /nfs/dbraw/zinc/11/55/44/563115544.db2.gz IEOYVMKWYPHESZ-DEOSSOPVSA-N 0 0 484.430 5.826 1 5 JKBFRN C[C@@](O)(COC(=O)c1ccccc1C(F)(F)F)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1 ZINC000034801534 563115560 /nfs/dbraw/zinc/11/55/60/563115560.db2.gz KVTAFLVWAAKRDT-GOSISDBHSA-N 0 0 476.329 5.178 1 5 JKBFRN CC(C)(C)c1ccc(C(=O)OC[C@](C)(O)c2cc3cc([N+](=O)[O-])c(C(F)(F)F)cc3[nH]2)cc1 ZINC000034801524 563115591 /nfs/dbraw/zinc/11/55/91/563115591.db2.gz RCRCQCOQIYUMJI-QFIPXVFZSA-N 0 0 464.440 5.457 1 5 JKBFRN O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1 ZINC000035850379 563120746 /nfs/dbraw/zinc/12/07/46/563120746.db2.gz FBEVLWNHYOEBFH-KGVSQERTSA-N 0 0 468.391 5.520 1 5 JKBFRN O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)cc1[N+](=O)[O-] ZINC000038149578 563131972 /nfs/dbraw/zinc/13/19/72/563131972.db2.gz WKRLUBSIUQTXGK-UHFFFAOYSA-N 0 0 455.314 5.947 1 5 JKBFRN COc1cc2c3c(-c4ccc(O)cc4)c4c5cc(OC)c(O)cc5ccn4c3c(=O)oc2cc1O ZINC000040392490 563138018 /nfs/dbraw/zinc/13/80/18/563138018.db2.gz HHQABYRASKFSKG-UHFFFAOYSA-N 0 0 469.449 5.153 1 5 JKBFRN Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1C(=O)N1CCCC1 ZINC000040935548 563157826 /nfs/dbraw/zinc/15/78/26/563157826.db2.gz VPACZZZMQJDAOL-UHFFFAOYSA-N 0 0 472.467 5.526 1 5 JKBFRN CCCCCCN(CCCCCC)C(=O)C(=O)c1c2cc([N+](=O)[O-])ccc2[nH]c1-c1ccccc1 ZINC000040957471 563161101 /nfs/dbraw/zinc/16/11/01/563161101.db2.gz ZQSAUWSJHUFTMR-UHFFFAOYSA-N 0 0 477.605 6.915 1 5 JKBFRN CN(C(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1)C1CCCCC1 ZINC000043072087 563166304 /nfs/dbraw/zinc/16/63/04/563166304.db2.gz AQJNLOUJBAIGQR-UHFFFAOYSA-N 0 0 492.576 5.125 1 5 JKBFRN O=c1c2ccc(Sc3ccccn3)cc2n(-c2ccccc2)c2cc(Sc3ccccn3)ccc21 ZINC000045188907 563175068 /nfs/dbraw/zinc/17/50/68/563175068.db2.gz HFAZMBBEUPDVLQ-UHFFFAOYSA-N 0 0 489.625 7.236 1 5 JKBFRN COc1ccccc1Nc1cncc(-c2cc3c(cnc4cc(OC)c(OC)cc43)c(N)n2)c1 ZINC000045256241 563182729 /nfs/dbraw/zinc/18/27/29/563182729.db2.gz DIFGSTYSTPFHSV-UHFFFAOYSA-N 0 0 453.502 5.197 1 5 JKBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(Cl)c(C(F)(F)F)c3)cc1)C2 ZINC000045258247 563182944 /nfs/dbraw/zinc/18/29/44/563182944.db2.gz HANCPYUOABGHLA-HNNXBMFYSA-N 0 0 453.804 5.108 1 5 JKBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(CNc4ccccc4)cc3)cc1)C2 ZINC000045261068 563183282 /nfs/dbraw/zinc/18/32/82/563183282.db2.gz FVTICGRSCVVDQB-DEOSSOPVSA-N 0 0 456.502 5.048 1 5 JKBFRN CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2c(Cl)cc(Cl)cn12 ZINC000045484100 563195276 /nfs/dbraw/zinc/19/52/76/563195276.db2.gz OBTFDJHQRGAUKQ-UHFFFAOYSA-N 0 0 483.783 6.061 1 5 JKBFRN Cc1c(C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccc(Cl)cc2)n1Cc1ccc([N+](=O)[O-])cc1 ZINC000045497774 563196123 /nfs/dbraw/zinc/19/61/23/563196123.db2.gz KGQZPZBQVRXWOJ-UHFFFAOYSA-N 0 0 482.323 5.442 1 5 JKBFRN COc1cc([C@@H](CC(=O)c2ccc(C)cc2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000049816723 563204349 /nfs/dbraw/zinc/20/43/49/563204349.db2.gz CRLRDHCTZNQLSN-OAQYLSRUSA-N 0 0 450.491 5.355 1 5 JKBFRN COc1ccc(Nc2cc(Oc3c(C)cc(Br)cc3C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000053313057 563205819 /nfs/dbraw/zinc/20/58/19/563205819.db2.gz BZECQWAMTMGJEJ-UHFFFAOYSA-N 0 0 488.294 6.427 1 5 JKBFRN COc1ccccc1[C@@H]1S[C@H]2C(=NO[C@@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 ZINC000058541934 563207207 /nfs/dbraw/zinc/20/72/07/563207207.db2.gz KZRFJNGEKILSPF-XPNTWCBSSA-N 0 0 451.479 5.448 1 5 JKBFRN O=C1c2ccccc2C(=O)N1CCCCCCCCCCOc1c(Cl)cc(Cl)cc1[N+](=O)[O-] ZINC000058581703 563207760 /nfs/dbraw/zinc/20/77/60/563207760.db2.gz JNCYEONIEVRIPK-UHFFFAOYSA-N 0 0 493.387 6.697 1 5 JKBFRN COc1cc2c(cc1OC)-c1cc(C(F)F)cc(-c3cc([N+](=O)[O-])ccc3[O-])[n+]1C(C)(C)C2 ZINC000101383586 569795479 /nfs/dbraw/zinc/79/54/79/569795479.db2.gz ADDHJFVNSLKQIP-UHFFFAOYSA-O 0 0 457.453 5.168 2 5 JKBFRN CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000040164500 571756629 /nfs/dbraw/zinc/75/66/29/571756629.db2.gz WLLMYDQRCSWAST-GXHMHEFCSA-O 0 0 472.690 6.557 1 5 endogenous,in-man JKBFRN CC(C)CCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000034074778 717124030 /nfs/dbraw/zinc/12/40/30/717124030.db2.gz AMOPWGSYMORGDR-HSZRJFAPSA-O 0 0 468.636 5.151 1 5 JKBFRN C[N+](C)(C)[C@H]1CCC[C@@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1CCCCC1 ZINC000028712526 717115701 /nfs/dbraw/zinc/11/57/01/717115701.db2.gz UNKINHDOSMZFNA-DQEYMECFSA-O 0 0 458.644 7.149 1 5 JKBFRN CCCC[N+]([O-])(CCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1 ZINC000169335714 717155978 /nfs/dbraw/zinc/15/59/78/717155978.db2.gz OOVZPNULTIFKQO-MHZLTWQESA-N 0 0 487.471 7.671 1 5 JKBFRN CN(C(=O)Oc1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccc(C[N+]3([O-])CCCCC3)cc2)CC1 ZINC000253693291 717168017 /nfs/dbraw/zinc/16/80/17/717168017.db2.gz JGTBGQFHKVMJEV-HCGLCNNCSA-N 0 0 457.014 6.496 1 5 JKBFRN COc1c(Cc2ccc(O)cc2)c(O)c(Cc2ccc(O)cc2)c2ccc3cc(O)ccc3c21 ZINC000059586279 291587864 /nfs/dbraw/zinc/58/78/64/291587864.db2.gz DXWKBJHIRZQGCU-UHFFFAOYSA-N 0 0 452.506 6.006 1 5 biogenic,in-vitro JKBFRN COc1cc2c(=O)c3c(O)c(CCC=C(C)C)c4c(c3oc2c(O)c1OC)C=CC(C)(C)O4 ZINC000095485973 291590182 /nfs/dbraw/zinc/59/01/82/291590182.db2.gz LOOFUGRWGAKWBH-UHFFFAOYSA-N 0 0 452.503 5.458 1 5 biogenic,in-vitro JKBFRN CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000012496880 571696079 /nfs/dbraw/zinc/69/60/79/571696079.db2.gz KRXOUZZWQXTUIB-USXYRBMLSA-O 0 0 474.706 6.781 1 5 endogenous,in-man JKBFRN Cn1c2ccccc2c2c3cc4sc5c(c4cc3sc2c1=O)c1ccccc1n(C)c5=O ZINC000001651650 562922504 /nfs/dbraw/zinc/92/25/04/562922504.db2.gz LQENZDHYIXLQTE-UHFFFAOYSA-N 0 0 452.560 6.126 1 5 JKBFRN COc1cccc(CCn2c(N)c(-c3cc(Cl)cc(Cl)c3)c3ccc([N+](=O)[O-])cc3c2=O)c1 ZINC000001652629 562922520 /nfs/dbraw/zinc/92/25/20/562922520.db2.gz OVJCLVWMKFHIHM-UHFFFAOYSA-N 0 0 484.339 5.717 1 5 JKBFRN Cc1ccc(S(=O)(=O)n2c3ccc(Br)cc3c3nc4ccccc4nc32)cc1 ZINC000001860791 562923630 /nfs/dbraw/zinc/92/36/30/562923630.db2.gz FRTBKOYUODVOMA-UHFFFAOYSA-N 0 0 452.333 5.046 1 5 JKBFRN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)NCc1ccc(C(=O)NCCc2ccccc2)cc1 ZINC000001862852 562923805 /nfs/dbraw/zinc/92/38/05/562923805.db2.gz VBUVMQUDSLWRPR-BMRADRMJSA-N 0 0 495.535 5.157 1 5 JKBFRN O=[N+]([O-])c1ccc(Cl)c([C@H]2CC(c3cccc4ccccc43)=Nc3ccccc3[S@]2=O)c1 ZINC000005810699 562934949 /nfs/dbraw/zinc/93/49/49/562934949.db2.gz YSEGBBFOGYVBHK-GOXGLGGOSA-N 0 0 460.942 6.775 1 5 JKBFRN C/C(=C1/N=C(c2cc([N+](=O)[O-])ccc2Cl)N(c2cccc(C)c2)C1=O)c1cc2ccccc2oc1=O ZINC000005810950 562934960 /nfs/dbraw/zinc/93/49/60/562934960.db2.gz MEYGLTXFAHMHGG-JLPGSUDCSA-N 0 0 499.910 5.888 1 5 JKBFRN COc1cc([C@@H]2S/C(=C/c3ccccc3)C(=O)N2c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000006003756 562936156 /nfs/dbraw/zinc/93/61/56/562936156.db2.gz BYNKPXKXCGQSQH-NQDYMZAQSA-N 0 0 478.526 5.440 1 5 JKBFRN CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc32)c(OC)c1 ZINC000006023702 562936559 /nfs/dbraw/zinc/93/65/59/562936559.db2.gz LKJFVFWEWADOET-UHFFFAOYSA-N 0 0 464.591 5.857 1 5 JKBFRN COc1ccc(-c2c3c(c(=O)oc4cc(O)c(OC)cc34)n3ccc4cc(O)c(OC)cc4c23)cc1O ZINC000013557005 562973896 /nfs/dbraw/zinc/97/38/96/562973896.db2.gz POCZBHBFCIWCCV-UHFFFAOYSA-N 0 0 499.475 5.162 1 5 JKBFRN CC(C)(C)OC(=O)Nc1ccccc1Cn1cnc2c1ncnc2SCc1ccc([N+](=O)[O-])cc1 ZINC000013584437 562976234 /nfs/dbraw/zinc/97/62/34/562976234.db2.gz QAPPWRBNBDGVEZ-UHFFFAOYSA-N 0 0 492.561 5.422 1 5 JKBFRN CC(=O)Oc1cc2c3cc(OC(C)=O)c(OC(C)=O)c4cccc(c5cccc(c1OC(C)=O)c52)c43 ZINC000013650837 562981578 /nfs/dbraw/zinc/98/15/78/562981578.db2.gz XKISCXVSQWUZAP-UHFFFAOYSA-N 0 0 484.460 5.438 1 5 JKBFRN CC(C)(C)c1ccc(C(=O)Nc2nc3c(ccc4onc(-c5ccccc5[N+](=O)[O-])c43)s2)cc1 ZINC000013660911 562982171 /nfs/dbraw/zinc/98/21/71/562982171.db2.gz BCKWUQANYXTJOR-UHFFFAOYSA-N 0 0 472.526 6.563 3 5 JKBFRN O=C(Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1)c1ccc(Cl)cc1Cl ZINC000013660909 562982189 /nfs/dbraw/zinc/98/21/89/562982189.db2.gz OUCHQVYPFQHKNF-UHFFFAOYSA-N 0 0 485.308 6.572 3 5 JKBFRN Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1[N+](=O)[O-] ZINC000013679570 562984045 /nfs/dbraw/zinc/98/40/45/562984045.db2.gz PCVCLOUEFLONHJ-UHFFFAOYSA-N 0 0 474.348 5.193 1 5 JKBFRN O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1Br)c1cccc([N+](=O)[O-])c1 ZINC000013704423 562984682 /nfs/dbraw/zinc/98/46/82/562984682.db2.gz PANOCHJVINUGIP-UHFFFAOYSA-N 0 0 463.291 5.462 1 5 JKBFRN Cc1c(C(=O)c2ccc3ccc4cccc5ccc2c3c45)c2ccccc2n1CCN1CCOCC1 ZINC000013742611 562987408 /nfs/dbraw/zinc/98/74/08/562987408.db2.gz RNHQSUBVLFRPTA-UHFFFAOYSA-N 0 0 472.588 6.410 1 5 JKBFRN NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1 ZINC000013878859 563004096 /nfs/dbraw/zinc/00/40/96/563004096.db2.gz SVUUPPIYFVMXLZ-VWLOTQADSA-N 0 0 488.588 5.158 3 5 JKBFRN O=C(c1ccc(Cl)cc1)c1ccc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000015936818 563012229 /nfs/dbraw/zinc/01/22/29/563012229.db2.gz XKWJDXXVWVRGRZ-UHFFFAOYSA-N 0 0 496.907 5.993 3 5 JKBFRN C=C1N=C(c2ccccc2)C(C(=O)OCC)[C@H](/C=C/c2ccc([N+](=O)[O-])cc2)C1C(=O)OCC ZINC000026577408 563030754 /nfs/dbraw/zinc/03/07/54/563030754.db2.gz OWMDBOMMOFHCBR-RYDISJSYSA-N 0 0 462.502 5.479 1 5 JKBFRN C=COCCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+]1(C)CCOCC1 ZINC000026578815 563031056 /nfs/dbraw/zinc/03/10/56/563031056.db2.gz OZNJNQPBHZKLRN-UHFFFAOYSA-O 0 0 492.658 6.218 1 5 JKBFRN COc1ccc(COC(=O)[C@H](c2ccc3c(c2)OCO3)c2c3ccccc3nc3ccccc32)cc1 ZINC000026752133 563035357 /nfs/dbraw/zinc/03/53/57/563035357.db2.gz XRBYSZSXEPYWSC-MUUNZHRXSA-N 0 0 477.516 6.001 1 5 JKBFRN C=C1N=C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCC)[C@H](/C=C/c2ccccc2)C1C(=O)OCC ZINC000027523249 563045190 /nfs/dbraw/zinc/04/51/90/563045190.db2.gz QPEKZONCKALHGN-PKNYFSTPSA-N 0 0 462.502 5.479 1 5 JKBFRN O=C1NC(=O)c2c3c4ccccc4n4c3c3c(c5ccccc5n3[C@@H]3CC[C@H]4N3Cc3ccccc3)c21 ZINC000027549498 563045957 /nfs/dbraw/zinc/04/59/57/563045957.db2.gz FXBUSWYKVIRYNT-ZRZAMGCNSA-N 0 0 482.543 6.093 1 5 JKBFRN O=C(CC[C@@H](Oc1ccc([N+](=O)[O-])cc1)c1ccccc1)C1CCN(c2ccc(F)cc2)CC1 ZINC000027635410 563047719 /nfs/dbraw/zinc/04/77/19/563047719.db2.gz GRNIONRZPGYZTD-HHHXNRCGSA-N 0 0 462.521 6.120 1 5 JKBFRN COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)C)ccc2n1C(C)C ZINC000028523617 563066869 /nfs/dbraw/zinc/06/68/69/563066869.db2.gz ODAVDFMIZHSDMT-UHFFFAOYSA-N 0 0 457.556 5.356 1 5 JKBFRN COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)C3CCC3)ccc2n1C(C)C ZINC000028524594 563067211 /nfs/dbraw/zinc/06/72/11/563067211.db2.gz RFCGUUWYAJNLQL-UHFFFAOYSA-N 0 0 454.552 5.565 1 5 JKBFRN COc1ccccc1-n1c(C)nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c1=O ZINC000028646076 563073233 /nfs/dbraw/zinc/07/32/33/563073233.db2.gz WNOVAEJLZWKHSL-UHFFFAOYSA-N 0 0 472.342 5.680 1 5 JKBFRN C[N+](C)(C)[C@@H]1CCCC[C@@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1CCCCC1 ZINC000028712521 563077083 /nfs/dbraw/zinc/07/70/83/563077083.db2.gz ZBEORDZSEHCNHX-FTJBHMTQSA-O 0 0 472.671 7.539 1 5 JKBFRN O=C1NCc2c1c1c3cc(/C=C/c4ccccn4)ccc3n3c1c1c2c2ccccc2n1C[C@H](CO)C3 ZINC000028819575 563080450 /nfs/dbraw/zinc/08/04/50/563080450.db2.gz BIJLGWWDWJZUPE-RQMBKDMJSA-N 0 0 484.559 5.333 1 5 JKBFRN Nc1sc(-c2ccc([N+](=O)[O-])cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1 ZINC000029132756 563097476 /nfs/dbraw/zinc/09/74/76/563097476.db2.gz GHQQUTNPEPARRN-UHFFFAOYSA-N 0 0 468.456 6.822 1 5 JKBFRN CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)c(CCCNc2ccc([N+](=O)[O-])c3nonc32)c1 ZINC000029398322 563102319 /nfs/dbraw/zinc/10/23/19/563102319.db2.gz UEXTVXPWIGUXFY-VXKWHMMOSA-N 0 0 490.560 6.274 1 5 JKBFRN CC[C@@H](c1ccc(O)c(CCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)[C@H](CC)c1ccc(O)cc1 ZINC000029401619 563102590 /nfs/dbraw/zinc/10/25/90/563102590.db2.gz MLORPVDQFWDMDN-RPWUZVMVSA-N 0 0 493.560 6.646 1 5 JKBFRN Cn1c2n/c(=N\c3ccc(Cl)cc3)n3ccc4ccccc4c3c2c(=O)n1-c1ccccc1 ZINC000031870634 563108670 /nfs/dbraw/zinc/10/86/70/563108670.db2.gz JHBWFURRDLGFEY-BYCLXTJYSA-N 0 0 451.917 5.016 1 5 JKBFRN c1c2ccc(n2)c(-c2ccccc2)c2ccc(cc3ccc([nH]3)c(-c3ccccc3)c3nc1CC3)[nH]2 ZINC000034643256 563114308 /nfs/dbraw/zinc/11/43/08/563114308.db2.gz CDIHHQCOFRPMFA-UHFFFAOYSA-N 0 0 464.572 7.712 1 5 JKBFRN O=C1c2ccccc2[C@](OCc2cccc([N+](=O)[O-])c2)(c2ccccc2)N1Cc1ccccc1 ZINC000035064146 563118607 /nfs/dbraw/zinc/11/86/07/563118607.db2.gz AQYYZVUSEBYJAC-MUUNZHRXSA-N 0 0 450.494 5.669 1 5 JKBFRN Cc1ccc([N+](=O)[O-])c(CO[C@@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)c1 ZINC000035064380 563118690 /nfs/dbraw/zinc/11/86/90/563118690.db2.gz ALSIMOQTEVUCJZ-LJAQVGFWSA-N 0 0 464.521 5.977 1 5 JKBFRN O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccc([N+](=O)[O-])cc1)c1c(-c3ccccc3)nn(-c3ccccc3)c1N2 ZINC000040429919 563143445 /nfs/dbraw/zinc/14/34/45/563143445.db2.gz YRUJXFVYNYWIHD-LJQANCHMSA-N 0 0 494.536 5.431 1 5 JKBFRN 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C=C1N=C(c2ccccc2)C(C(=O)OCC)[C@H](C=Cc2ccccc2[N+](=O)[O-])C1C(=O)OCC ZINC000027523557 563045286 /nfs/dbraw/zinc/04/52/86/563045286.db2.gz FHFKIZWPIXKTAT-LWMPOXIXSA-N 0 0 462.502 5.479 1 5 JKBFRN O=C1NC(=O)c2c3c4ccccc4n4c3c3c(c5ccccc5n3[C@@H]3CCC[C@H]4N3Cc3ccccc3)c21 ZINC000027550529 563045940 /nfs/dbraw/zinc/04/59/40/563045940.db2.gz STORFWAPAZBRBZ-PSWAGMNNSA-N 0 0 496.570 6.483 1 5 JKBFRN C[N+]1(CCO[P@](=O)([O-])OCCCCCCCCCCC=C2CCCCC2)CCCCC1 ZINC000027866328 563052303 /nfs/dbraw/zinc/05/23/03/563052303.db2.gz LTWXBGMVAOTXPH-UHFFFAOYSA-O 0 0 458.644 7.152 1 5 JKBFRN C[N+](C)(C)CCO[P@](=O)([O-])OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3 ZINC000027868212 563052398 /nfs/dbraw/zinc/05/23/98/563052398.db2.gz AAGWSACWCSZPQY-UHFFFAOYSA-O 0 0 470.655 6.720 1 5 JKBFRN CN(C)C(=O)Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1cc2ccccc2c2ccccc12 ZINC000028106925 563056314 /nfs/dbraw/zinc/05/63/14/563056314.db2.gz JBWIHSLWEPLFEG-UHFFFAOYSA-N 0 0 473.498 6.495 1 5 JKBFRN COc1cc(-c2c3c(c(=O)oc4ccccc34)n3ccc4cc(O)c(OC)cc4c23)ccc1O ZINC000028520625 563066250 /nfs/dbraw/zinc/06/62/50/563066250.db2.gz ZOOXSAMQLOCIMP-UHFFFAOYSA-N 0 0 453.450 5.448 1 5 JKBFRN COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1C1CC1 ZINC000028523620 563066849 /nfs/dbraw/zinc/06/68/49/563066849.db2.gz WYXGSNRDBGGMJJ-UHFFFAOYSA-N 0 0 469.567 5.500 1 5 JKBFRN O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)Nc1ccc(-c2nc3cccc([N+](=O)[O-])c3[nH]2)cc1 ZINC000028563133 563068995 /nfs/dbraw/zinc/06/89/95/563068995.db2.gz IGICTQFLNYNIHU-UHFFFAOYSA-N 0 0 489.495 6.325 1 5 JKBFRN COc1ccc(C(=O)Nc2ccc3cc4ccc(NC(=O)c5ccc(OC)cc5)cc4nc3c2)cc1 ZINC000028712667 563077158 /nfs/dbraw/zinc/07/71/58/563077158.db2.gz OBYHGUKSPAVBEC-UHFFFAOYSA-N 0 0 477.520 5.910 1 5 JKBFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC[C@H](O)C[N+](=O)[O-] ZINC000028760982 563078225 /nfs/dbraw/zinc/07/82/25/563078225.db2.gz URVNPCFXXZJZGQ-GKOKARGGSA-N 0 0 459.715 8.667 1 5 JKBFRN O=C1NCc2c1c1c3cc(/C=C/c4ccccn4)ccc3n3c1c1c2c2ccccc2n1C[C@@H](CO)C3 ZINC000028819574 563080461 /nfs/dbraw/zinc/08/04/61/563080461.db2.gz BIJLGWWDWJZUPE-LHUXKHBRSA-N 0 0 484.559 5.333 1 5 JKBFRN Cc1c(=O)[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc1[C@H](C)c1c(Cl)cccc1Cl ZINC000028862820 563083330 /nfs/dbraw/zinc/08/33/30/563083330.db2.gz COXWAYUMAGGCPQ-LLVKDONJSA-N 0 0 450.347 5.737 1 5 JKBFRN Cc1c(=O)[nH]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1[C@@H](C)c1c(Cl)cccc1Cl ZINC000028862957 563083364 /nfs/dbraw/zinc/08/33/64/563083364.db2.gz LVWRSFHPJDIVID-IHVVCDCBSA-N 0 0 476.385 6.251 1 5 JKBFRN C[N+](C)(C)CCO[P@@](=O)([O-])OCCCCCC1CCCCCCCCCCCCCC1 ZINC000029134037 563097689 /nfs/dbraw/zinc/09/76/89/563097689.db2.gz OGHMMFFRWJXSFE-UHFFFAOYSA-O 0 0 462.676 7.478 1 5 JKBFRN C[N+](C)(C)CCO[P@](=O)([O-])OCCCCCCCCCCC=C1CCCCCCCCC1 ZINC000029134041 563097708 /nfs/dbraw/zinc/09/77/08/563097708.db2.gz GYJAPBSUPLYAMD-UHFFFAOYSA-O 0 0 474.687 7.788 1 5 JKBFRN CCOC(=O)c1csc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)c2cccc3ccccc32)n1 ZINC000029233752 563099130 /nfs/dbraw/zinc/09/91/30/563099130.db2.gz NDASNSDAFLKKKH-NRFANRHFSA-N 0 0 475.526 5.095 1 5 JKBFRN CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)c(CCCOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000029394353 563102103 /nfs/dbraw/zinc/10/21/03/563102103.db2.gz KCXHYGGBNFDKMD-DNQXCXABSA-N 0 0 494.544 6.613 1 5 JKBFRN Oc1ccc(-c2c3ccc(cc4ccc(n4)c(-c4ccccc4)c4ccc(cc5ccc2[nH]5)n4)[nH]3)cc1 ZINC000034643542 563114431 /nfs/dbraw/zinc/11/44/31/563114431.db2.gz VHHTYYIMWHZHPJ-UHFFFAOYSA-N 0 0 478.555 7.910 1 5 JKBFRN O=C(Oc1ccccc1-c1nc2ccccn2c1NC1CCCCC1)c1ccc([N+](=O)[O-])cc1Cl ZINC000034806577 563116502 /nfs/dbraw/zinc/11/65/02/563116502.db2.gz IESFNYYEKUCHET-UHFFFAOYSA-N 0 0 490.947 6.527 1 5 JKBFRN COc1cccc(-c2c3ccc(cc4ccc(n4)c(-c4ccccc4)c4ccc(cc5ccc2[nH]5)n4)[nH]3)c1 ZINC000035850846 563120862 /nfs/dbraw/zinc/12/08/62/563120862.db2.gz FILLVXUWWGROFW-UHFFFAOYSA-N 0 0 492.582 8.213 1 5 JKBFRN CCOc1cc2oc3cc(OCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C ZINC000039166366 563136249 /nfs/dbraw/zinc/13/62/49/563136249.db2.gz URKKQYOYBPWWGJ-UHFFFAOYSA-N 0 0 466.574 6.475 1 5 JKBFRN CCc1cccc2c1CNc1c(cccc1CCc1ccccc1)C=C2COc1ccc([N+](=O)[O-])cc1 ZINC000040575631 563146367 /nfs/dbraw/zinc/14/63/67/563146367.db2.gz LQCVAVYPEQSXJN-UHFFFAOYSA-N 0 0 490.603 7.488 1 5 JKBFRN CN(Cc1c2ccccc2cc2ccccc21)C(=O)[C@@H]1CC(=O)N([C@@H]2CCCC[C@@H]2C2CCCCC2)C1 ZINC000040764247 563148273 /nfs/dbraw/zinc/14/82/73/563148273.db2.gz WDHRTPQZLVZIPX-XOPMNVLASA-N 0 0 496.695 6.939 1 5 JKBFRN Cn1cncc1[C@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc(Cl)cc1 ZINC000040862880 563150393 /nfs/dbraw/zinc/15/03/93/563150393.db2.gz BGPYMDMNVGGKAW-VWLOTQADSA-N 0 0 459.889 5.679 1 5 JKBFRN COc1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)NC[C@@H](C)Oc2ccc(C(F)(F)F)cc2)cc1 ZINC000045188620 563174925 /nfs/dbraw/zinc/17/49/25/563174925.db2.gz FXEDHMYLCFNGMT-OAHLLOKOSA-N 0 0 474.435 5.487 1 5 JKBFRN COc1cc(N(Cc2ccccc2C)S(=O)(=O)Cc2ccccc2[N+](=O)[O-])c(OC)cc1Cl ZINC000045201105 563178044 /nfs/dbraw/zinc/17/80/44/563178044.db2.gz PQAFWYUBPYULJH-UHFFFAOYSA-N 0 0 490.965 5.110 1 5 JKBFRN COc1ccc2c3nc(-c4c(F)cccc4Cl)[nH]c3c3ccc(Br)cc3c2c1 ZINC000045254014 563182258 /nfs/dbraw/zinc/18/22/58/563182258.db2.gz JVLYINCCFPIQIX-UHFFFAOYSA-N 0 0 455.714 7.100 1 5 JKBFRN CC(=O)c1ccc2c3nc(-c4c(F)cccc4Cl)[nH]c3c3ccc(Br)cc3c2c1 ZINC000045260404 563183225 /nfs/dbraw/zinc/18/32/25/563183225.db2.gz QNDJSXHJXDKQDJ-UHFFFAOYSA-N 0 0 467.725 7.294 1 5 JKBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3Cl)cc1)C2 ZINC000045318386 563187723 /nfs/dbraw/zinc/18/77/23/563187723.db2.gz UYAFPHSEADQNSM-HNNXBMFYSA-N 0 0 453.804 5.108 1 5 JKBFRN [NH3+]Cc1cccc(-c2cccc(Oc3nc(Oc4cc([N+](=O)[O-])ccc4C(=O)[O-])c(F)cc3F)c2)c1 ZINC000045318005 563187733 /nfs/dbraw/zinc/18/77/33/563187733.db2.gz ZJZFGPWURUFMSL-UHFFFAOYSA-N 0 0 493.422 5.677 1 5 JKBFRN COc1cc([C@H](CC(=O)c2cccc(C)c2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000049802618 563204041 /nfs/dbraw/zinc/20/40/41/563204041.db2.gz MTVUDQFRNPOFDL-NRFANRHFSA-N 0 0 450.491 5.355 1 5 JKBFRN O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1 ZINC000049803863 563204198 /nfs/dbraw/zinc/20/41/98/563204198.db2.gz JEMHPFWVOVZKFL-HXUWFJFHSA-N 0 0 493.279 6.802 1 5 JKBFRN O=C(Nc1ccc(Oc2ccc(-c3nccs3)cc2)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000049808395 563204352 /nfs/dbraw/zinc/20/43/52/563204352.db2.gz LDUTYZKJUAKLBG-UHFFFAOYSA-N 0 0 466.906 6.808 1 5 JKBFRN COc1cc([C@H](CC(=O)c2ccc(C)cc2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000049816722 563204354 /nfs/dbraw/zinc/20/43/54/563204354.db2.gz CRLRDHCTZNQLSN-NRFANRHFSA-N 0 0 450.491 5.355 1 5 JKBFRN COc1cc([C@H](CC(=O)c2cccc(F)c2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000049808659 563204378 /nfs/dbraw/zinc/20/43/78/563204378.db2.gz IDWGZQMADMFOIG-FQEVSTJZSA-N 0 0 454.454 5.186 1 5 JKBFRN O=C1c2ccccc2C(=O)N1CCCCCCCCCCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000058575682 563207677 /nfs/dbraw/zinc/20/76/77/563207677.db2.gz IYNJVHDENRCBRC-UHFFFAOYSA-N 0 0 469.494 5.299 1 5 JKBFRN O=C1c2ccccc2C(=O)N1CCCCCCCCCCOc1ccc(Cl)cc1[N+](=O)[O-] ZINC000058591430 563208114 /nfs/dbraw/zinc/20/81/14/563208114.db2.gz LPTIRFSXQGBGPI-UHFFFAOYSA-N 0 0 458.942 6.044 1 5 JKBFRN CCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C ZINC000013371173 571698030 /nfs/dbraw/zinc/69/80/30/571698030.db2.gz GIRXTOSJOKKBHO-GUCZFGIOSA-N 0 0 460.702 9.086 1 5 endogenous,in-man JKBFRN CC(=O)C[C@@H](O)/C(C)=C/C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C ZINC000014685500 571719766 /nfs/dbraw/zinc/71/97/66/571719766.db2.gz IMAVGDVEEYAALY-CHXWHJMASA-N 0 0 490.728 7.834 1 5 endogenous,in-man JKBFRN CC/C=C/CC/C=C/C/C=C/CC/C=C/CC/C=C/CCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000040164498 571756667 /nfs/dbraw/zinc/75/66/67/571756667.db2.gz AOSDFVDGMYPTHD-IMYCKIQPSA-O 0 0 474.706 6.781 1 5 endogenous,in-man JKBFRN C[N+](C)(C)[C@H]1CCCC[C@@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1CCCCC1 ZINC000028712522 717115667 /nfs/dbraw/zinc/11/56/67/717115667.db2.gz ZBEORDZSEHCNHX-UIOOFZCWSA-O 0 0 472.671 7.539 1 5 JKBFRN CCCC[N+]([O-])(CCCC)C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1 ZINC000169335712 717155837 /nfs/dbraw/zinc/15/58/37/717155837.db2.gz OOVZPNULTIFKQO-HHHXNRCGSA-N 0 0 487.471 7.671 1 5 JKBFRN COc1cc2ccnc(C(=C3SCCS3)c3cc(OC)c(OC)cc3[N+](=O)[O-])c2cc1OC ZINC000001619890 562921672 /nfs/dbraw/zinc/92/16/72/562921672.db2.gz YPMQCKVVHQNNBX-UHFFFAOYSA-N 0 0 486.571 5.374 1 5 JKBFRN Cc1ccc(Sc2cc([N+](=O)[O-])cc(Sc3ccc(C)cc3)c2Sc2ccc(C)cc2)cc1 ZINC000001629463 562921806 /nfs/dbraw/zinc/92/18/06/562921806.db2.gz AISGTDDXODBKQW-UHFFFAOYSA-N 0 0 489.687 8.974 1 5 JKBFRN COc1cc(/C=C2/S[C@@H](c3ccccc3)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC ZINC000001860882 562923692 /nfs/dbraw/zinc/92/36/92/562923692.db2.gz NZVKIFPBOUWGEQ-MLJBDGAYSA-N 0 0 478.526 5.440 1 5 JKBFRN O=[N+]([O-])c1ccc(-c2ccc(C3=Nn4c(CNc5ccccc5Cl)nnc4SC3)o2)cc1 ZINC000005807975 562934859 /nfs/dbraw/zinc/93/48/59/562934859.db2.gz QNJGUZXZTHGGHM-UHFFFAOYSA-N 0 0 466.910 5.070 1 5 JKBFRN O=[N+]([O-])c1cccc(C2=NN(c3ccccc3)[C@H]3c4cc(Br)ccc4OC[C@H]23)c1 ZINC000005823930 562935213 /nfs/dbraw/zinc/93/52/13/562935213.db2.gz USKXNVQGGUMSLO-KNQAVFIVSA-N 0 0 450.292 5.332 1 5 JKBFRN CC(C)C[C@@H](NC(=O)[C@@H](COc1ccc([N+](=O)[O-])cc1)Cc1ccccc1)C(=O)Nc1ccccc1 ZINC000005837660 562935317 /nfs/dbraw/zinc/93/53/17/562935317.db2.gz UVQXHBQLIZCPJS-ATIYNZHBSA-N 0 0 489.572 5.002 1 5 JKBFRN CCCC1(n2c3ccc4c(=O)n(C5(CCC)CCCCC5)c(=O)c5ccc(c2=O)c3c54)CCCCC1 ZINC000005850065 562935557 /nfs/dbraw/zinc/93/55/57/562935557.db2.gz BVQOZWYZJKCBLA-UHFFFAOYSA-N 0 0 486.656 6.624 1 5 JKBFRN O=C1/C(=C\c2cccc(Oc3ccccc3)c2)S[C@H](c2ccccc2)N1c1cccc([N+](=O)[O-])c1 ZINC000005925209 562935908 /nfs/dbraw/zinc/93/59/08/562935908.db2.gz HASDQCQFFUQSSC-RYOBIWAXSA-N 0 0 480.545 7.207 1 5 JKBFRN O=[N+]([O-])c1ccc2c(c1)C1=NN(c3ccccc3)[C@@H](c3ccccc3Br)[C@@H]1CCC2 ZINC000006041297 562936719 /nfs/dbraw/zinc/93/67/19/562936719.db2.gz XJCLRQALYIQTDK-YKSBVNFPSA-N 0 0 462.347 6.275 1 5 JKBFRN CC1(C)O[C@@H](C(=O)N2CCCCC2)[C@@H](C(=O)Nc2cc3c4ccccc4ccc3c3ccccc23)O1 ZINC000006041707 562936753 /nfs/dbraw/zinc/93/67/53/562936753.db2.gz BTAWMAVYABIPDI-RRPNLBNLSA-N 0 0 482.580 5.617 1 5 JKBFRN O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccccc2)cc1 ZINC000013584439 562976196 /nfs/dbraw/zinc/97/61/96/562976196.db2.gz HLVDROLPPWIHMK-UHFFFAOYSA-N 0 0 453.527 5.742 1 5 JKBFRN O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccccc2O)cc1 ZINC000013584477 562976304 /nfs/dbraw/zinc/97/63/04/562976304.db2.gz DEZFDCMFAWHGOB-UHFFFAOYSA-N 0 0 469.526 5.448 1 5 JKBFRN Cc1cn(Cc2cccc([N+](=O)[O-])c2)c2cc(C(=O)Nc3c(Cl)cncc3Cl)ccc12 ZINC000013589715 562978177 /nfs/dbraw/zinc/97/81/77/562978177.db2.gz SVLRGVZAGQAOSB-UHFFFAOYSA-N 0 0 455.301 5.860 1 5 JKBFRN O=C(/C=C/c1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000013646496 562980674 /nfs/dbraw/zinc/98/06/74/562980674.db2.gz CUDFJLMRKQOMGF-MURVUTHMSA-N 0 0 488.931 5.109 1 5 JKBFRN CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2cccc([N+](=O)[O-])c2)c1 ZINC000013827754 562998788 /nfs/dbraw/zinc/99/87/88/562998788.db2.gz STGJPZYRAQXYIG-UHFFFAOYSA-N 0 0 465.554 5.548 1 5 JKBFRN Cc1cc(C)cc(C(=O)N[C@H](CC(N)=O)c2ccc(NC3CCCCCCC3)c([N+](=O)[O-])c2)c1 ZINC000015937544 563012429 /nfs/dbraw/zinc/01/24/29/563012429.db2.gz HQYNJCALTXCWKZ-HSZRJFAPSA-N 0 0 466.582 5.083 3 5 JKBFRN CCN(c1ccc(C(C)C)cc1Br)c1nc(C)cc(-c2ccccc2[N+](=O)[O-])n1 ZINC000026004274 563021419 /nfs/dbraw/zinc/02/14/19/563021419.db2.gz RRRMMBTYAZUZLE-UHFFFAOYSA-N 0 0 455.356 6.404 1 5 JKBFRN CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34 ZINC000026472259 563028001 /nfs/dbraw/zinc/02/80/01/563028001.db2.gz QQXNATNBNWNTAN-VWLOTQADSA-N 0 0 496.588 5.518 1 5 JKBFRN C=COCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+]1(C)CCCCC1 ZINC000026576398 563030561 /nfs/dbraw/zinc/03/05/61/563030561.db2.gz VRZDTVIWVCZXEF-UHFFFAOYSA-O 0 0 462.632 6.592 1 5 JKBFRN C=C1N=C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCC)[C@@H](/C=C/c2ccccc2)C1C(=O)OCC ZINC000027523248 563045187 /nfs/dbraw/zinc/04/51/87/563045187.db2.gz QPEKZONCKALHGN-RLQBCMQOSA-N 0 0 462.502 5.479 1 5 JKBFRN O=C(CC[C@H](Oc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1)C1CCN(c2ccc(F)cc2)CC1 ZINC000027630479 563047503 /nfs/dbraw/zinc/04/75/03/563047503.db2.gz CKKSTBUHZHMYFV-MHZLTWQESA-N 0 0 480.511 6.259 1 5 JKBFRN C[N+]1(CCO[P@](=O)([O-])OCCCCCCCCCCC=C2CCCCC2)CCOCC1 ZINC000027874128 563052489 /nfs/dbraw/zinc/05/24/89/563052489.db2.gz WSQMQPAOKWEXFZ-UHFFFAOYSA-O 0 0 460.616 5.998 1 5 JKBFRN COc1cc(-c2c3c(c(=O)oc4cc(O)ccc34)n3ccc4cc(O)c(OC)cc4c23)ccc1O ZINC000028520903 563066338 /nfs/dbraw/zinc/06/63/38/563066338.db2.gz UIEZQGRBCXSXNR-UHFFFAOYSA-N 0 0 469.449 5.153 1 5 JKBFRN COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1C(C)C ZINC000028523454 563066823 /nfs/dbraw/zinc/06/68/23/563066823.db2.gz ZGFMULDJDHJZIP-UHFFFAOYSA-N 0 0 471.583 5.746 1 5 JKBFRN Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCCN4CCOCC4)cc3)c21 ZINC000028525170 563067503 /nfs/dbraw/zinc/06/75/03/563067503.db2.gz HZGJIOSMWNHYMM-UHFFFAOYSA-N 0 0 458.583 5.474 1 5 JKBFRN Cc1ccc(-n2c(C)nc3c(-c4ccc(Br)cc4)nc4ccccc4c3c2=O)cc1 ZINC000028646073 563073230 /nfs/dbraw/zinc/07/32/30/563073230.db2.gz XFMHFWCTJFLVHZ-UHFFFAOYSA-N 0 0 456.343 5.980 1 5 JKBFRN COc1ccc2c(C[NH2+]CCCCCCCCCCC(=O)[O-])cc3cc4c(cc3c2c1)OCO4 ZINC000028706211 563075395 /nfs/dbraw/zinc/07/53/95/563075395.db2.gz UODPAVJUIYTGLW-UHFFFAOYSA-N 0 0 465.590 6.415 1 5 JKBFRN O=C(Nc1ccc2cc3ccc(NC(=O)c4ccc(Cl)cc4)cc3nc2c1)c1ccc(Cl)cc1 ZINC000028712665 563077138 /nfs/dbraw/zinc/07/71/38/563077138.db2.gz BIIYPHNKQYUBBO-UHFFFAOYSA-N 0 0 486.358 7.199 1 5 JKBFRN O=[N+]([O-])[C@@H]1[C@@H](c2ccsc2)N(Cc2cccnc2)CC[C@H]1c1ccccc1Br ZINC000028713114 563077184 /nfs/dbraw/zinc/07/71/84/563077184.db2.gz IXSXCEAPPBVNDB-TYPHKJRUSA-N 0 0 458.381 5.282 1 5 JKBFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC[C@@H](O)C[N+](=O)[O-] ZINC000028760980 563078226 /nfs/dbraw/zinc/07/82/26/563078226.db2.gz URVNPCFXXZJZGQ-SECOHXRXSA-N 0 0 459.715 8.667 1 5 JKBFRN CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3sc(-c4cccc([N+](=O)[O-])c4)nn32)s1 ZINC000028827010 563082636 /nfs/dbraw/zinc/08/26/36/563082636.db2.gz SJJOSGWHLXBKSU-UHFFFAOYSA-N 0 0 462.516 5.115 1 5 JKBFRN CC(C)(c1ccc(O)cc1)c1ccc(OCCCCNc2ccc([N+](=O)[O-])c3nonc32)cc1 ZINC000028861999 563083190 /nfs/dbraw/zinc/08/31/90/563083190.db2.gz UUNVXERYOQSCPQ-UHFFFAOYSA-N 0 0 462.506 5.434 1 5 JKBFRN CCc1c(=O)[nH]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1Cc1c(Cl)cccc1Cl ZINC000028862948 563083368 /nfs/dbraw/zinc/08/33/68/563083368.db2.gz LLBQTUMSGVWBPN-SNAWJCMRSA-N 0 0 476.385 5.944 1 5 JKBFRN Cc1c(=O)[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc1[C@@H](C)c1c(Cl)cccc1Cl ZINC000028862822 563083379 /nfs/dbraw/zinc/08/33/79/563083379.db2.gz COXWAYUMAGGCPQ-NSHDSACASA-N 0 0 450.347 5.737 1 5 JKBFRN COc1cc2c(cc1OCc1ccncc1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2 ZINC000029126044 563095008 /nfs/dbraw/zinc/09/50/08/563095008.db2.gz WEMZQAXRSYMMKL-UHFFFAOYSA-N 0 0 498.495 5.562 1 5 JKBFRN CCCc1cc(=O)oc2c1c1c(c3c2C(=O)C[C@H](C)O3)[C@H](OCC)C[C@@H](c2ccccc2[N+](=O)[O-])O1 ZINC000029132865 563097477 /nfs/dbraw/zinc/09/74/77/563097477.db2.gz QOLVZALCPIGQFF-PNHOKKKMSA-N 0 0 493.512 5.609 1 5 JKBFRN C[N+](C)(C)CCO[P@](=O)([O-])OCCCCC=C1CCCCCCCCCCCCCC1 ZINC000029133998 563097668 /nfs/dbraw/zinc/09/76/68/563097668.db2.gz AXXOBIUUAJJUAM-UHFFFAOYSA-O 0 0 460.660 7.398 1 5 JKBFRN O=[N+]([O-])c1ccc2nc(-c3ccccc3)cc(Nc3ccc(OCC4CCCCC4)cc3)c2c1 ZINC000029339460 563100917 /nfs/dbraw/zinc/10/09/17/563100917.db2.gz QMTLJEKFSABSQQ-UHFFFAOYSA-N 0 0 453.542 7.513 1 5 JKBFRN CC[C@@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)c(CCCOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000029394356 563102025 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563204342 /nfs/dbraw/zinc/20/43/42/563204342.db2.gz KZRFJNGEKILSPF-FUDKSRODSA-N 0 0 451.479 5.448 1 5 JKBFRN COc1ccc(NC(=O)Nc2ccc3c(c2)/C(=C\c2ccc(-c4cccc([N+](=O)[O-])c4)o2)C(=O)N3)cc1 ZINC000053243804 563205405 /nfs/dbraw/zinc/20/54/05/563205405.db2.gz KHYAGBUPIRSTQB-HZHRSRAPSA-N 0 0 496.479 6.000 1 5 JKBFRN Cc1cc(Br)cc(C)c1Oc1cc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000053314686 563205921 /nfs/dbraw/zinc/20/59/21/563205921.db2.gz LHKBTXNCBAVACB-UHFFFAOYSA-N 0 0 492.713 7.072 1 5 JKBFRN Cc1cc([N+](=O)[O-])cc(C)c1OCCCCCCCCCCN1C(=O)c2ccccc2C1=O ZINC000058649795 563208599 /nfs/dbraw/zinc/20/85/99/563208599.db2.gz YHHIPMIGPAMYNI-UHFFFAOYSA-N 0 0 452.551 6.007 1 5 JKBFRN CC(=O)[C@@H]1O[C@]1(O)/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C ZINC000013397678 571700785 /nfs/dbraw/zinc/70/07/85/571700785.db2.gz YDOUJCMZGQTKDH-ZJXRRUNYSA-N 0 0 488.712 8.199 1 5 endogenous,in-man JKBFRN CCCC/C=C\CCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000038791448 717126031 /nfs/dbraw/zinc/12/60/31/717126031.db2.gz CSVZQGDLAXUFQD-XXXZYALBSA-O 0 0 480.647 5.461 1 5 JKBFRN COc1cc2c(=O)c3c(O)c(CCC=C(C)C)c(O)c(CCC=C(C)C)c3oc2c(O)c1OC ZINC000095485974 560062036 /nfs/dbraw/zinc/06/20/36/560062036.db2.gz XXSUKSFTNUMUHI-UHFFFAOYSA-N 0 0 468.546 5.878 1 5 biogenic,in-vitro JKBFRN COc1cc(O)c(Cc2ccc(O)cc2)c2ccc3c(ccc(O)c3Cc3ccc(O)cc3)c12 ZINC000013378064 560215706 /nfs/dbraw/zinc/21/57/06/560215706.db2.gz GEUHSSNGWHSGHA-UHFFFAOYSA-N 0 0 452.506 6.006 1 5 biogenic,in-vitro JKBFRN S=c1[nH]nc(Cn2c3ccc(Br)cc3c3nc4ccccc4nc32)n1C1CCCCC1 ZINC000001860809 562923610 /nfs/dbraw/zinc/92/36/10/562923610.db2.gz QKWCHGIAVAZNMX-UHFFFAOYSA-N 0 0 493.434 6.308 1 5 JKBFRN COc1cc(C(=O)n2c3ccc(Br)cc3c3nc4ccccc4nc32)cc(OC)c1OC ZINC000001860786 562923625 /nfs/dbraw/zinc/92/36/25/562923625.db2.gz OTMRFEOAUMEFSY-UHFFFAOYSA-N 0 0 492.329 5.215 1 5 JKBFRN Nc1c(-c2ccc(Cl)c(Cl)c2)c2ccc([N+](=O)[O-])cc2c(=O)n1-c1nc2ccccc2s1 ZINC000001861471 562923732 /nfs/dbraw/zinc/92/37/32/562923732.db2.gz KMLKJYGOJNWQMQ-UHFFFAOYSA-N 0 0 483.336 6.065 1 5 JKBFRN COc1oc([C@@H]2C[C@@]3(CO2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@]2(C)C=C(C)C=C(C)[C@@H]23)c(C)c(=O)c1C ZINC000003985916 562931539 /nfs/dbraw/zinc/93/15/39/562931539.db2.gz DXCYJJKWPZZHNZ-KAKVGEDNSA-N 0 0 477.557 5.947 1 5 in-vitro JKBFRN O=[N+]([O-])c1ccc(Cl)c([C@H]2CC(c3cccc4ccccc43)=Nc3ccccc3[S@@]2=O)c1 ZINC000005810701 562934943 /nfs/dbraw/zinc/93/49/43/562934943.db2.gz YSEGBBFOGYVBHK-NLGDKJDOSA-N 0 0 460.942 6.775 1 5 JKBFRN O=C(Nc1ccc2cc3ccccc3cc2c1)c1cc2c(cc1Cl)Sc1nccn1S2(=O)=O ZINC000005983638 562935994 /nfs/dbraw/zinc/93/59/94/562935994.db2.gz PZVCFNYDKQQTKZ-UHFFFAOYSA-N 0 0 491.981 5.797 1 5 JKBFRN COc1cc([C@H]2S/C(=C/c3ccccc3)C(=O)N2c2cccc([N+](=O)[O-])c2)cc(OC)c1OC ZINC000006003757 562936129 /nfs/dbraw/zinc/93/61/29/562936129.db2.gz NTYZVUITGAEFLS-LWRBDHNKSA-N 0 0 478.526 5.440 1 5 JKBFRN O=[N+]([O-])c1ccc2c(c1)C1=NN(c3ccccc3)[C@H](c3ccccc3Br)[C@@H]1CCC2 ZINC000006041296 562936702 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RQCNXHQIZGDHRA-RUZDIDTESA-O 0 0 496.690 5.931 1 5 JKBFRN COCCOc1cc2nc3ncnc(Nc4cc(OC)c(Cl)cc4Cl)c3cc2cc1OC ZINC000013538134 562972932 /nfs/dbraw/zinc/97/29/32/562972932.db2.gz JRWHIOPNOPWQDU-UHFFFAOYSA-N 0 0 475.332 5.271 1 5 JKBFRN O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccccc2F)cc1 ZINC000013584458 562976224 /nfs/dbraw/zinc/97/62/24/562976224.db2.gz CFKXCKYJXCFJFA-UHFFFAOYSA-N 0 0 471.517 5.881 1 5 JKBFRN O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccc(F)cc2)cc1 ZINC000013584460 562976230 /nfs/dbraw/zinc/97/62/30/562976230.db2.gz RIQJZHNIFCUNCE-UHFFFAOYSA-N 0 0 471.517 5.881 1 5 JKBFRN CCCCC(CCCC)CCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000013602629 562978429 /nfs/dbraw/zinc/97/84/29/562978429.db2.gz GSDOXSAJXYAHMM-XMMPIXPASA-O 0 0 482.663 5.805 1 5 JKBFRN O=C(/C=C/c1ccc(Sc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1)NCCCN1CCCC1=O ZINC000013814839 562996279 /nfs/dbraw/zinc/99/62/79/562996279.db2.gz JMKWZXFWHSLFSK-WEVVVXLNSA-N 0 0 494.400 5.195 1 5 JKBFRN COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C)C=CC(C)(C)O4 ZINC000015248824 563011498 /nfs/dbraw/zinc/01/14/98/563011498.db2.gz XDMFZDJOFFBFDK-LICLKQGHSA-N 0 0 476.569 6.785 1 5 biogenic,in-vitro JKBFRN NC(=O)C[C@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1 ZINC000015937526 563012377 /nfs/dbraw/zinc/01/23/77/563012377.db2.gz OASRCDAJBDJIBO-QFIPXVFZSA-N 0 0 487.000 5.048 3 5 JKBFRN Fc1nc(Sc2ncnc3[nH]cnc32)nc(-c2c3ccccc3c3sc4ccccc4n32)n1 ZINC000017222405 563013931 /nfs/dbraw/zinc/01/39/31/563013931.db2.gz QONWIXBYJFPZDE-UHFFFAOYSA-N 0 0 470.518 5.116 1 5 JKBFRN CCCCC/C=C\C/C=C\CCCCCCC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000026500399 563029104 /nfs/dbraw/zinc/02/91/04/563029104.db2.gz FZPZIQNXNCVEQW-DPPFURQOSA-O 0 0 490.686 7.045 1 5 JKBFRN CN(C)C(=O)Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc2c(ccc3ccccc32)c1 ZINC000026579882 563031387 /nfs/dbraw/zinc/03/13/87/563031387.db2.gz VTXOHAWXOIOHKT-UHFFFAOYSA-N 0 0 473.498 6.495 1 5 JKBFRN CCCc1cc2nc1ccc1[nH]c(cc1CCO)c1cc(CCO)c(ccc3[nH]c2cc3CCC)n1 ZINC000026673304 563033403 /nfs/dbraw/zinc/03/34/03/563033403.db2.gz YSPNUVYIXWXJQK-UHFFFAOYSA-N 0 0 482.628 5.845 1 5 JKBFRN O=C(OCc1ccc(Cl)cc1)[C@H](c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc21 ZINC000026750945 563035269 /nfs/dbraw/zinc/03/52/69/563035269.db2.gz BDQKQZBSECLBLP-HHHXNRCGSA-N 0 0 481.935 6.645 1 5 JKBFRN COc1ccc(COC(=O)[C@@H](c2ccc3c(c2)OCO3)c2c3ccccc3nc3ccccc32)cc1 ZINC000026752128 563035352 /nfs/dbraw/zinc/03/53/52/563035352.db2.gz XRBYSZSXEPYWSC-NDEPHWFRSA-N 0 0 477.516 6.001 1 5 JKBFRN O=[N+]([O-])c1cc2c(cc1N1CCN(c3ccccc3)CC1)ncnc2NCCc1ccc(Cl)cc1 ZINC000027631189 563047600 /nfs/dbraw/zinc/04/76/00/563047600.db2.gz NSSDGZAYAZTTEC-UHFFFAOYSA-N 0 0 488.979 5.173 1 5 JKBFRN CCN(CC)c1cc(Nc2c3ccc(Cl)cc3nc3nc(N)nc(N)c32)cc(N(CC)CC)c1O ZINC000028366766 563062044 /nfs/dbraw/zinc/06/20/44/563062044.db2.gz KPSMKVLNHOITSF-UHFFFAOYSA-N 0 0 495.031 5.137 1 5 JKBFRN [O-][N+]1(CCC(c2ccccc2)c2ccccc2)CCC(O)(c2cccc(C(F)(F)F)c2)CC1 ZINC000028384286 563063130 /nfs/dbraw/zinc/06/31/30/563063130.db2.gz ZGZZPQUSXMOPHW-UHFFFAOYSA-N 0 0 455.520 6.224 1 5 JKBFRN Cc1nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c(=O)n1-c1ccc(F)cc1 ZINC000028646056 563073218 /nfs/dbraw/zinc/07/32/18/563073218.db2.gz YDTZXUKRIDKPKZ-UHFFFAOYSA-N 0 0 460.306 5.811 1 5 JKBFRN Cc1nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c(=O)n1-c1cccc(Br)c1 ZINC000028646038 563073242 /nfs/dbraw/zinc/07/32/42/563073242.db2.gz SVCIRRHEWQUNQA-UHFFFAOYSA-N 0 0 476.761 6.325 1 5 JKBFRN C[N+](C)(C)CCO[P@@](=O)([O-])OCCCCCCCCCCCC1C2CC3CC(C2)CC1C3 ZINC000028712519 563077059 /nfs/dbraw/zinc/07/70/59/563077059.db2.gz BQUUGTRJPBACGM-UHFFFAOYSA-O 0 0 472.671 6.800 1 5 JKBFRN O=C(Nc1ccc2cc3ccc(NC(=O)c4ccc(F)cc4)cc3nc2c1)c1ccc(F)cc1 ZINC000028712666 563077156 /nfs/dbraw/zinc/07/71/56/563077156.db2.gz LSWKBJOELKEXST-UHFFFAOYSA-N 0 0 453.448 6.171 1 5 JKBFRN CCc1c(=O)[nH]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1[C@H](C)c1c(F)cccc1F ZINC000028862988 563083377 /nfs/dbraw/zinc/08/33/77/563083377.db2.gz CNBYEBZABPYAED-VBROQKIQSA-N 0 0 457.502 5.476 1 5 JKBFRN Cc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)sc1-c1csc(Nc2ccc(Cl)cc2)n1 ZINC000029051457 563093119 /nfs/dbraw/zinc/09/31/19/563093119.db2.gz NTKNOBAIWAWICE-UHFFFAOYSA-N 0 0 471.951 6.133 1 5 JKBFRN CC(C)c1ccc2nc3ccc(C(=O)NCCN(c4ccccc4)c4ccccc4)cn3c(=O)c2c1 ZINC000029401019 563102533 /nfs/dbraw/zinc/10/25/33/563102533.db2.gz LYYRRURNIAVERP-UHFFFAOYSA-N 0 0 476.580 5.539 1 5 JKBFRN CC[C@@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)c(CCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000029401631 563102631 /nfs/dbraw/zinc/10/26/31/563102631.db2.gz MLORPVDQFWDMDN-BJKOFHAPSA-N 0 0 493.560 6.646 1 5 JKBFRN O=C1c2ccccc2CS[C@@]12ON=C(c1ccc(Cl)cc1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000031909953 563109131 /nfs/dbraw/zinc/10/91/31/563109131.db2.gz AUYAUUMMBWPIBH-NFBKMPQASA-N 0 0 450.903 5.592 1 5 JKBFRN CCCCc1ccc(C(=O)NCCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000034946794 563117507 /nfs/dbraw/zinc/11/75/07/563117507.db2.gz CCPKMMCQKCPEQC-UHFFFAOYSA-N 0 0 474.561 5.796 1 5 JKBFRN CC(C)(C)CC(C)(C)Nc1c(-c2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)nc2ccccn21 ZINC000035191003 563119303 /nfs/dbraw/zinc/11/93/03/563119303.db2.gz RVVIXDJHAIBRGQ-UHFFFAOYSA-N 0 0 486.572 6.755 1 5 JKBFRN O=C1c2ccccc2[C@](O[C@H]2CC[C@H](O)C2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000035880582 563121079 /nfs/dbraw/zinc/12/10/79/563121079.db2.gz RTMYOLAVEDNGOT-AOJNWGRGSA-N 0 0 478.932 5.035 1 5 JKBFRN Oc1cccc(-c2c3ccc(cc4ccc([nH]4)c(-c4ccccc4)c4ccc(cc5nc2CC5)n4)[nH]3)c1 ZINC000040392542 563137985 /nfs/dbraw/zinc/13/79/85/563137985.db2.gz RCORDTNGBIMRNT-UHFFFAOYSA-N 0 0 480.571 7.417 1 5 JKBFRN COc1cc2c(c3nc4ccc5ccccc5c4c(OC)c13)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2 ZINC000040563879 563145311 /nfs/dbraw/zinc/14/53/11/563145311.db2.gz WOOQPSTXMYTAFS-KAYWLYCHSA-N 0 0 489.524 5.265 1 5 JKBFRN Cn1cncc1[C@@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc(Cl)cc1 ZINC000040862882 563150399 /nfs/dbraw/zinc/15/03/99/563150399.db2.gz BGPYMDMNVGGKAW-RUZDIDTESA-N 0 0 459.889 5.679 1 5 JKBFRN COc1ccc([C@](O)(c2cc3cc([N+](=O)[O-])cc(-c4ccccc4)c3o2)c2cncn2C)cc1 ZINC000040897899 563154120 /nfs/dbraw/zinc/15/41/20/563154120.db2.gz IFKAALRNWXMIOI-AREMUKBSSA-N 0 0 455.470 5.034 1 5 JKBFRN O=C(NCCC(c1ccccc1)c1ccccc1)[C@H](c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000040918101 563156105 /nfs/dbraw/zinc/15/61/05/563156105.db2.gz BQMLVIPNBYBAFL-MUUNZHRXSA-N 0 0 450.538 6.065 1 5 JKBFRN O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccccc1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2 ZINC000040953670 563160233 /nfs/dbraw/zinc/16/02/33/563160233.db2.gz OSESOAXWBBLIST-IBGZPJMESA-N 0 0 494.536 5.431 1 5 JKBFRN O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccccc1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2 ZINC000040953668 563160251 /nfs/dbraw/zinc/16/02/51/563160251.db2.gz OSESOAXWBBLIST-LJQANCHMSA-N 0 0 494.536 5.431 1 5 JKBFRN O=C(CCc1ccc(OCc2ccccc2)c(O)c1)OC/C=C\c1ccc(F)c([N+](=O)[O-])c1 ZINC000043012387 563164196 /nfs/dbraw/zinc/16/41/96/563164196.db2.gz BGPXMJZZZOUXDK-DAXSKMNVSA-N 0 0 451.450 5.208 1 5 JKBFRN COc1ccc(Nc2cncc(-c3cc4c(cnc5cc(OC)c(OC)cc54)c(N)n3)c2)cc1 ZINC000045259635 563183022 /nfs/dbraw/zinc/18/30/22/563183022.db2.gz QFULRUKOKBRSMC-UHFFFAOYSA-N 0 0 453.502 5.197 1 5 JKBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3cccc(OCc4ccccc4)c3)cc1)C2 ZINC000045334374 563189363 /nfs/dbraw/zinc/18/93/63/563189363.db2.gz JXZTXVYIOCQUKK-DEOSSOPVSA-N 0 0 457.486 5.015 1 5 JKBFRN O=[N+]([O-])c1cccc(-n2nc(NCc3ccc(Cl)cc3)nc2-c2ccc(F)c(C(F)(F)F)c2)c1 ZINC000045325188 563189423 /nfs/dbraw/zinc/18/94/23/563189423.db2.gz DDGCDVBVVRVLFF-UHFFFAOYSA-N 0 0 491.832 6.266 1 5 JKBFRN COc1cc(O)c2c(c1)c1cc(OCc3ccccc3)c(OCc3ccccc3)cc1oc2=O ZINC000045347758 563191414 /nfs/dbraw/zinc/19/14/14/563191414.db2.gz LRBJGXHSHSOQHD-UHFFFAOYSA-N 0 0 454.478 5.818 1 5 JKBFRN O=[N+]([O-])c1ccc2oc(SCc3ccc(CSc4nc5cc([N+](=O)[O-])ccc5o4)cc3)nc2c1 ZINC000045388539 563194815 /nfs/dbraw/zinc/19/48/15/563194815.db2.gz TUVMIASESHGFDK-UHFFFAOYSA-N 0 0 494.510 6.370 1 5 JKBFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(-c3ccccc3)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000049087561 563201535 /nfs/dbraw/zinc/20/15/35/563201535.db2.gz CTZLYJWPYGMMPN-HHHXNRCGSA-N 0 0 498.535 5.413 1 5 JKBFRN O=c1cc(COc2ccc(-c3cc(-c4ccccc4)nc(=S)[nH]3)cc2)c2c(ccc3ccccc32)o1 ZINC000049803652 563204210 /nfs/dbraw/zinc/20/42/10/563204210.db2.gz CLQKTNNHAHARCW-UHFFFAOYSA-N 0 0 488.568 7.312 1 5 JKBFRN COc1ccccc1[C@@H]1S[C@@H]2C(=NO[C@@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 ZINC000049808459 563204358 /nfs/dbraw/zinc/20/43/58/563204358.db2.gz KZRFJNGEKILSPF-GIWBLDEGSA-N 0 0 451.479 5.448 1 5 JKBFRN Cc1cc(Cl)c([N+](=O)[O-])c(C)c1OCCCCCCCCCCN1C(=O)c2ccccc2C1=O ZINC000058582656 563207832 /nfs/dbraw/zinc/20/78/32/563207832.db2.gz UGLVUWWYNWYYMS-UHFFFAOYSA-N 0 0 486.996 6.661 1 5 JKBFRN CN(Cc1c2ccccc2cc2ccccc21)C(=O)[C@@H]1CC(=O)N([C@H]2CCCC[C@H]2C2CCCCC2)C1 ZINC000058604219 563208472 /nfs/dbraw/zinc/20/84/72/563208472.db2.gz WDHRTPQZLVZIPX-ZVAUBVARSA-N 0 0 496.695 6.939 1 5 JKBFRN CC(=O)[C@@H]1O[C@@]1(O)/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C ZINC000013397681 571700657 /nfs/dbraw/zinc/70/06/57/571700657.db2.gz YDOUJCMZGQTKDH-BPNCRRSXSA-N 0 0 488.712 8.199 1 5 endogenous,in-man JKBFRN CC(=O)[C@H]1O[C@@]1(O)/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C ZINC000013397687 571700728 /nfs/dbraw/zinc/70/07/28/571700728.db2.gz YDOUJCMZGQTKDH-WWZPIADTSA-N 0 0 488.712 8.199 1 5 endogenous,in-man JKBFRN CC(C)CCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000038803196 717126631 /nfs/dbraw/zinc/12/66/31/717126631.db2.gz ZPJWPZLMXOCFJZ-XMMPIXPASA-O 0 0 482.663 5.541 1 5 JKBFRN C[N+](C)(C)[C@H]1CCCC[C@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1CCCCC1 ZINC000028712524 717115859 /nfs/dbraw/zinc/11/58/59/717115859.db2.gz ZBEORDZSEHCNHX-IZZNHLLZSA-O 0 0 472.671 7.539 1 5 JKBFRN C[N+](C)(C)CCO[P@@](=O)([O-])OCCC12C[C@@H]3C[C@@H](CC(CCOCc4ccccc4)(C3)C1)C2 ZINC000058583280 717131034 /nfs/dbraw/zinc/13/10/34/717131034.db2.gz IBVZQPMMKNNAQS-JVOXHRMMSA-O 0 0 480.606 5.410 1 5 JKBFRN CC(C)(C)CC(C)(C)c1ccc(OCCO[P@@](=O)([O-])OCC[N+](C)(C)Cc2ccccc2)cc1 ZINC000096915620 717141497 /nfs/dbraw/zinc/14/14/97/717141497.db2.gz INGFADMORBTDEK-UHFFFAOYSA-O 0 0 492.617 6.189 1 5 JKBFRN COc1cc(O)c(-c2c(O)cc(OC)c3c4ccc(O)cc4ccc23)c2ccc3cc(O)ccc3c12 ZINC000015274407 291589444 /nfs/dbraw/zinc/58/94/44/291589444.db2.gz CNLFNDMTGHNGIV-UHFFFAOYSA-N 0 0 478.500 6.806 1 5 biogenic,in-vitro JKBFRN COc1ccc(N2C(=O)c3c4[nH]c5ccc(OC)cc5c4c4ccc(C(C)(C)C)cc4c3C2=O)cc1 ZINC000001634937 562921956 /nfs/dbraw/zinc/92/19/56/562921956.db2.gz SMQXLJIANBDNHF-UHFFFAOYSA-N 0 0 478.548 6.590 1 5 JKBFRN O=C(c1ccccc1)c1ccc2[nH]c(=O)c3ccccc3ssc3ccccc3c(=O)[nH]c2c1 ZINC000001643650 562922212 /nfs/dbraw/zinc/92/22/12/562922212.db2.gz KPBGGXUEWQCVBP-UHFFFAOYSA-N 0 0 482.586 6.126 1 5 JKBFRN COC(=O)c1c2c3cc4ccccc4c(O)c3n(CCc3ccc(OC)c(OC)c3)c2ccc1O ZINC000001663324 562923142 /nfs/dbraw/zinc/92/31/42/562923142.db2.gz FIUVOTYEZXEQOO-UHFFFAOYSA-N 0 0 471.509 5.405 1 5 JKBFRN COc1cccc(/C=C/CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c1[N+](=O)[O-] ZINC000001996701 562924246 /nfs/dbraw/zinc/92/42/46/562924246.db2.gz HLPYTHVNPSSCNQ-YRNVUSSQSA-N 0 0 464.565 6.698 1 5 JKBFRN O=[N+]([O-])c1ccc(Cl)c([C@@H]2CC(c3cccc4ccccc43)=Nc3ccccc3[S@]2=O)c1 ZINC000005810695 562934982 /nfs/dbraw/zinc/93/49/82/562934982.db2.gz YSEGBBFOGYVBHK-UKJJDJLKSA-N 0 0 460.942 6.775 1 5 JKBFRN COc1cc([C@H]2S/C(=C/c3ccccc3)C(=O)N2c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000006003753 562936123 /nfs/dbraw/zinc/93/61/23/562936123.db2.gz BYNKPXKXCGQSQH-RTOMEVGKSA-N 0 0 478.526 5.440 1 5 JKBFRN COc1cc([C@@H]2S/C(=C/c3ccccc3)C(=O)N2c2cccc([N+](=O)[O-])c2)cc(OC)c1OC ZINC000006003761 562936132 /nfs/dbraw/zinc/93/61/32/562936132.db2.gz NTYZVUITGAEFLS-KGONEIDKSA-N 0 0 478.526 5.440 1 5 JKBFRN O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(Cl)cc1)c1sc2ccccc2c1Cl ZINC000013487485 562967755 /nfs/dbraw/zinc/96/77/55/562967755.db2.gz WNZKUFMPFXHFKL-UHFFFAOYSA-N 0 0 486.336 6.621 1 5 JKBFRN O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccsc2)cc1 ZINC000013584472 562976206 /nfs/dbraw/zinc/97/62/06/562976206.db2.gz XLNPCLXWDNGPNS-UHFFFAOYSA-N 0 0 459.556 5.804 1 5 JKBFRN O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2cccs2)cc1 ZINC000013584470 562976228 /nfs/dbraw/zinc/97/62/28/562976228.db2.gz FALPNWUGUXVWDF-UHFFFAOYSA-N 0 0 459.556 5.804 1 5 JKBFRN CCCCC(CCCC)CCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000013602626 562978448 /nfs/dbraw/zinc/97/84/48/562978448.db2.gz GSDOXSAJXYAHMM-DEOSSOPVSA-O 0 0 482.663 5.805 1 5 JKBFRN O=[N+]([O-])c1ccc(CSc2ncnc3c2nc(NC2CCCC2)n3Cc2ccccc2)cc1 ZINC000013607500 562978926 /nfs/dbraw/zinc/97/89/26/562978926.db2.gz YTTXPXSEAVPIKY-UHFFFAOYSA-N 0 0 460.563 5.430 1 5 JKBFRN O=C(Nc1ccc(-c2csc(Nc3ccccc3)n2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1 ZINC000013682558 562984248 /nfs/dbraw/zinc/98/42/48/562984248.db2.gz XVXVKOFOZVWKAM-UHFFFAOYSA-N 0 0 484.459 6.733 3 5 JKBFRN CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H](NCc1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000013737281 562986117 /nfs/dbraw/zinc/98/61/17/562986117.db2.gz REPLDDGMOISVCL-SANMLTNESA-N 0 0 474.605 6.494 1 5 JKBFRN O=C(Nc1cccc(-c2csc(Nc3ccccc3)n2)c1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1 ZINC000015925040 563011800 /nfs/dbraw/zinc/01/18/00/563011800.db2.gz WMCMIKLZMKKSLU-UHFFFAOYSA-N 0 0 484.459 6.733 3 5 JKBFRN NC(=O)C[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1 ZINC000015937524 563012357 /nfs/dbraw/zinc/01/23/57/563012357.db2.gz OASRCDAJBDJIBO-JOCHJYFZSA-N 0 0 487.000 5.048 3 5 JKBFRN Nc1nc2c3nc(Nc4ccccc4)sc3nc(=S)n2c2sc(Nc3ccccc3)nc21 ZINC000017220638 563013906 /nfs/dbraw/zinc/01/39/06/563013906.db2.gz ATMIIBWMPPQCBP-UHFFFAOYSA-N 0 0 474.600 5.748 1 5 JKBFRN O[C@H]1c2cc3ccc(n3)c(-c3ccccc3)c3ccc(cc4ccc([nH]4)c(-c4ccccc4)c(n2)[C@@H]1O)[nH]3 ZINC000026162055 563022910 /nfs/dbraw/zinc/02/29/10/563022910.db2.gz MFHYGFIVJZPMFC-ACHIHNKUSA-N 0 0 496.570 6.693 1 5 JKBFRN O=[N+]([O-])c1ccccc1S(=O)(=O)n1c2cc(Cl)c(Cl)cc2nc1SCc1ccccn1 ZINC000026568847 563029848 /nfs/dbraw/zinc/02/98/48/563029848.db2.gz OTOLMMBLKQHXKQ-UHFFFAOYSA-N 0 0 495.369 5.176 1 5 JKBFRN O=[N+]([O-])c1ccc(S(=O)(=O)n2c3cc(Cl)c(Cl)cc3nc2SCc2ccccn2)cc1 ZINC000026568850 563029858 /nfs/dbraw/zinc/02/98/58/563029858.db2.gz IGAXSVRIKIJQSE-UHFFFAOYSA-N 0 0 495.369 5.176 1 5 JKBFRN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 ZINC000026747512 563035066 /nfs/dbraw/zinc/03/50/66/563035066.db2.gz KKKZIJAWZWHALO-UHFFFAOYSA-N 0 0 495.988 5.028 1 5 JKBFRN O=C(OCc1ccc2c(c1)OCO2)[C@@H](c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc21 ZINC000026751651 563035246 /nfs/dbraw/zinc/03/52/46/563035246.db2.gz WDCUHHNJZSWUFN-NDEPHWFRSA-N 0 0 491.499 5.721 1 5 JKBFRN Cc1cc(SCCn2cccc2)c2cc3c(SCCn4cccc4)cc(C)nc3c(C)c2n1 ZINC000027321096 563042799 /nfs/dbraw/zinc/04/27/99/563042799.db2.gz LJJIJVJXFVGRRB-UHFFFAOYSA-N 0 0 472.683 6.896 1 5 JKBFRN CC(C)(C)OC(=O)C[C@](C)(O)C[C@@H](O)CSc1nc2c([nH]1)c1ccccc1c1ccccc21 ZINC000027441156 563044373 /nfs/dbraw/zinc/04/43/73/563044373.db2.gz SJVNCXHIUZEQPS-AKJBCIBTSA-N 0 0 466.603 5.195 1 5 JKBFRN O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@@](O)(CSc1ccc(Cl)cc1)C(F)(F)F ZINC000028020847 563055250 /nfs/dbraw/zinc/05/52/50/563055250.db2.gz HOVZDDHAEPYKDJ-HNNXBMFYSA-N 0 0 488.793 5.291 1 5 JKBFRN COc1ccc2oc(=O)c3c(c(-c4ccc(O)c(OC)c4)c4c5cc(OC)c(O)cc5ccn34)c2c1 ZINC000028521695 563066414 /nfs/dbraw/zinc/06/64/14/563066414.db2.gz BAHMPEUXEKDLLN-UHFFFAOYSA-N 0 0 483.476 5.456 1 5 JKBFRN CCCCCn1c2ccc(NC(=O)NC(C)(C)C)cc2nc1SCc1cc([N+](=O)[O-])ccc1OC ZINC000028525029 563067432 /nfs/dbraw/zinc/06/74/32/563067432.db2.gz MDBYQMPXQKAGFN-UHFFFAOYSA-N 0 0 499.637 6.356 1 5 JKBFRN CCCCn1c2ccc(NC(=O)NC(C)(C)C)cc2nc1SCc1cc([N+](=O)[O-])ccc1OC ZINC000028525382 563067589 /nfs/dbraw/zinc/06/75/89/563067589.db2.gz AKCDWELULNEIRT-UHFFFAOYSA-N 0 0 485.610 5.966 1 5 JKBFRN Cc1nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c(=O)n1-c1ccccc1Cl ZINC000028646058 563073252 /nfs/dbraw/zinc/07/32/52/563073252.db2.gz OVEBUVPZWUEYAT-UHFFFAOYSA-N 0 0 476.761 6.325 1 5 JKBFRN O=C([O-])C1CC[NH+](Cc2cc3cc4c(cc3c3cc(OCc5ccccc5)ccc23)OCO4)CC1 ZINC000028706269 563075472 /nfs/dbraw/zinc/07/54/72/563075472.db2.gz MWYMLEXBWYVTBM-UHFFFAOYSA-N 0 0 469.537 5.597 1 5 JKBFRN Nn1c(=O)c2c3cc(Cl)ccc3nc(-c3ccc(Cl)cc3)c2nc1-c1ccc(Cl)cc1 ZINC000028708404 563075795 /nfs/dbraw/zinc/07/57/95/563075795.db2.gz SCEYVMIYTLSPLR-UHFFFAOYSA-N 0 0 467.743 5.953 1 5 JKBFRN COc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc([N+](=O)[O-])cc2)CCC4)cc1 ZINC000028949070 563086719 /nfs/dbraw/zinc/08/67/19/563086719.db2.gz MHUHLSGLKDSXHV-UHFFFAOYSA-N 0 0 465.556 5.145 1 5 JKBFRN COc1cc2c(cc1CCC(C)(C)O)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2 ZINC000029125903 563094993 /nfs/dbraw/zinc/09/49/93/563094993.db2.gz PVTIFRYLGDRUSS-UHFFFAOYSA-N 0 0 477.517 5.292 1 5 JKBFRN CCCc1cc(=O)oc2c1c1c(c3c2C(=O)C[C@H](C)O3)[C@@H](OCC)C[C@@H](c2ccccc2[N+](=O)[O-])O1 ZINC000029132861 563097446 /nfs/dbraw/zinc/09/74/46/563097446.db2.gz QOLVZALCPIGQFF-GKCIPKSASA-N 0 0 493.512 5.609 1 5 JKBFRN CCCc1cc(=O)oc2c1c1c(c3c2C(=O)C[C@@H](C)O3)[C@@H](OCC)C[C@@H](c2ccccc2[N+](=O)[O-])O1 ZINC000029132859 563097483 /nfs/dbraw/zinc/09/74/83/563097483.db2.gz QOLVZALCPIGQFF-UAOJZALGSA-N 0 0 493.512 5.609 1 5 JKBFRN O=C1[C@H](Oc2ccccc2)[C@H](c2ccccc2)N1c1cc2c3ccccc3ccc2c2ccccc21 ZINC000029251118 563099599 /nfs/dbraw/zinc/09/95/99/563099599.db2.gz YPPPSLAAJRMTOB-AJQTZOPKSA-N 0 0 465.552 7.682 1 5 JKBFRN O=C1c2ccccc2CS[C@]12ON=C(c1ccc(Cl)cc1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000031909955 563109160 /nfs/dbraw/zinc/10/91/60/563109160.db2.gz AUYAUUMMBWPIBH-OFNKIYASSA-N 0 0 450.903 5.592 1 5 JKBFRN C[C@](O)(CSc1ccc(Cl)c(Cl)c1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1 ZINC000034801497 563115428 /nfs/dbraw/zinc/11/54/28/563115428.db2.gz YECZKKACMOWMFM-KRWDZBQOSA-N 0 0 465.280 6.402 1 5 JKBFRN O=C1c2ccccc2[C@](OCc2ccc(Cl)c([N+](=O)[O-])c2)(c2ccccc2)N1Cc1ccccc1 ZINC000035064351 563118576 /nfs/dbraw/zinc/11/85/76/563118576.db2.gz SJJJFHYCBPENCS-MUUNZHRXSA-N 0 0 484.939 6.322 1 5 JKBFRN O=C1c2ccccc2[C@@](OCc2cccc([N+](=O)[O-])c2)(c2ccccc2)N1Cc1ccccc1 ZINC000035064149 563118613 /nfs/dbraw/zinc/11/86/13/563118613.db2.gz AQYYZVUSEBYJAC-NDEPHWFRSA-N 0 0 450.494 5.669 1 5 JKBFRN Oc1ccc(-c2c3ccc(cc4ccc([nH]4)c(-c4ccc(O)cc4)c4ccc(cc5ccc2n5)[nH]4)n3)cc1 ZINC000035802660 563120481 /nfs/dbraw/zinc/12/04/81/563120481.db2.gz XCOXZEDOXSZBGG-UHFFFAOYSA-N 0 0 494.554 7.615 1 5 JKBFRN COc1cccc(-c2c3c(c(=O)oc4cc(O)c(OC)cc34)n3ccc4cc(O)c(OC)cc4c23)c1 ZINC000036455161 563130214 /nfs/dbraw/zinc/13/02/14/563130214.db2.gz YMEGTTNXCFCPBX-UHFFFAOYSA-N 0 0 483.476 5.456 1 5 JKBFRN Oc1cccc(-c2c3ccc(cc4ccc(n4)c(-c4ccccc4)c4ccc(cc5ccc2[nH]5)n4)[nH]3)c1 ZINC000038217601 563133296 /nfs/dbraw/zinc/13/32/96/563133296.db2.gz WRPPYCQXFUXOQL-UHFFFAOYSA-N 0 0 478.555 7.910 1 5 JKBFRN CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)[C@@H]1CN(c2ccc([N+](=O)[O-])cc2)N=C14 ZINC000040393191 563138320 /nfs/dbraw/zinc/13/83/20/563138320.db2.gz IYOGDZSHQRMOKM-STWQJQAKSA-N 0 0 493.648 6.363 1 5 JKBFRN O[C@@H]1c2nc(cc3ccc(n3)c(-c3ccccc3)c3ccc(cc4ccc([nH]4)c2-c2ccccc2)[nH]3)[C@@H]1O ZINC000040434707 563143792 /nfs/dbraw/zinc/14/37/92/563143792.db2.gz MFHYGFIVJZPMFC-AJQTZOPKSA-N 0 0 496.570 6.693 1 5 JKBFRN O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H](c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000040918100 563156117 /nfs/dbraw/zinc/15/61/17/563156117.db2.gz BQMLVIPNBYBAFL-NDEPHWFRSA-N 0 0 450.538 6.065 1 5 JKBFRN CCCCCCN(CCCCCC)C(=O)C(=O)c1c2ccccc2[nH]c1-c1ccc([N+](=O)[O-])cc1 ZINC000040952249 563159830 /nfs/dbraw/zinc/15/98/30/563159830.db2.gz XUNMBICMEBGIRO-UHFFFAOYSA-N 0 0 477.605 6.915 1 5 JKBFRN Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCc2ccccc21 ZINC000040981025 563162550 /nfs/dbraw/zinc/16/25/50/563162550.db2.gz RRIMNMVKXWBRBE-UHFFFAOYSA-N 0 0 452.514 5.475 1 5 JKBFRN O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@@H](O)Cn3cccn3)c(Cc3ccccc3)cc2c1 ZINC000043013984 563164332 /nfs/dbraw/zinc/16/43/32/563164332.db2.gz LRSOTOUOZRFQRD-VWLOTQADSA-N 0 0 484.487 5.595 1 5 JKBFRN O=[N+]([O-])c1ccc(-n2nc(Cc3ccccc3)n(Cc3cccc(F)c3)c2=S)c(C(F)(F)F)c1 ZINC000045302381 563186312 /nfs/dbraw/zinc/18/63/12/563186312.db2.gz YAWNLSMNRMEOTR-UHFFFAOYSA-N 0 0 488.466 6.108 1 5 JKBFRN Cc1nc2sc3c(c2c2nc(Oc4ccc([N+](=O)[O-])cc4)n(-c4ccccc4)c(=O)c12)CCCC3 ZINC000045335032 563189767 /nfs/dbraw/zinc/18/97/67/563189767.db2.gz AXKQJAJNYBVGHU-UHFFFAOYSA-N 0 0 484.537 5.883 1 5 JKBFRN O=[N+]([O-])c1cccc2oc(SCc3ccc(CSc4nc5c(cccc5[N+](=O)[O-])o4)cc3)nc21 ZINC000045366358 563193171 /nfs/dbraw/zinc/19/31/71/563193171.db2.gz PPUXLAVQTWQGFU-UHFFFAOYSA-N 0 0 494.510 6.370 1 5 JKBFRN O=C(Nc1ccccc1-n1cc(Br)cn1)c1cccc2c1C(=O)c1cc([N+](=O)[O-])ccc1-2 ZINC000045385953 563194500 /nfs/dbraw/zinc/19/45/00/563194500.db2.gz BPEPCCJDRRVVLR-UHFFFAOYSA-N 0 0 489.285 5.007 1 5 JKBFRN COc1cc([C@@H](CC(=O)c2cccc(C)c2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000049802619 563204059 /nfs/dbraw/zinc/20/40/59/563204059.db2.gz MTVUDQFRNPOFDL-OAQYLSRUSA-N 0 0 450.491 5.355 1 5 JKBFRN Nc1nc(-c2ccccc2)cc(-c2ccc(OCc3cc(=O)oc4ccc5ccccc5c34)cc2)n1 ZINC000049816808 563204381 /nfs/dbraw/zinc/20/43/81/563204381.db2.gz WLCBSYZVPQHKQG-UHFFFAOYSA-N 0 0 471.516 6.231 1 5 JKBFRN O=C1c2ccccc2C(=O)N1CCCCCCCCCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000058575862 563207650 /nfs/dbraw/zinc/20/76/50/563207650.db2.gz CANUPSWCCPDONO-UHFFFAOYSA-N 0 0 492.494 6.409 1 5 JKBFRN CCCCCCOCCC12C[C@H]3C[C@@H](C1)CC(CCO[P@@](=O)([O-])OCC[N+](C)(C)C)(C3)C2 ZINC000058582573 563207836 /nfs/dbraw/zinc/20/78/36/563207836.db2.gz APEAETIGNAGTNG-KFULVZMISA-O 0 0 474.643 5.790 1 5 JKBFRN CC(=O)[C@H]1O[C@]1(O)/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C ZINC000013397684 571700611 /nfs/dbraw/zinc/70/06/11/571700611.db2.gz YDOUJCMZGQTKDH-KTNRBRAQSA-N 0 0 488.712 8.199 1 5 endogenous,in-man JKBFRN CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000040164501 571756605 /nfs/dbraw/zinc/75/66/05/571756605.db2.gz WLLMYDQRCSWAST-MJIZLIRWSA-O 0 0 472.690 6.557 1 5 endogenous,in-man JKBFRN CC/C=C/CC/C=C/C/C=C/CC/C=C/CC/C=C/CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000040164499 571756632 /nfs/dbraw/zinc/75/66/32/571756632.db2.gz AOSDFVDGMYPTHD-FZFUZRNGSA-O 0 0 474.706 6.781 1 5 endogenous,in-man JKBFRN COc1cc(O)c(Oc2cc3c(c(OC)c2)-c2ccc(O)cc2CC3)c2ccc3cc(O)ccc3c12 ZINC000013378521 291590171 /nfs/dbraw/zinc/59/01/71/291590171.db2.gz RZEWBLKZBGFDET-UHFFFAOYSA-N 0 0 480.516 6.685 1 5 biogenic,in-vitro JKBFRN CC(C)=CCc1c2c(c(O)c3oc4cc5c(c(O)c4c(=O)c13)C=CC(C)(C)O5)C=CC(C)(C)O2 ZINC000015252012 560096982 /nfs/dbraw/zinc/09/69/82/560096982.db2.gz SSITWAPGVBPANU-UHFFFAOYSA-N 0 0 460.526 6.235 1 5 endogenous,in-man JKBFRN COc1cc2ccoc2c2c(=O)oc3c4cccc(OCc5ccccc5)c4c(OC)cc3c12 ZINC000001633427 562921970 /nfs/dbraw/zinc/92/19/70/562921970.db2.gz ZKDAMBXKCOTLBW-UHFFFAOYSA-N 0 0 452.462 6.442 1 5 JKBFRN Cn1c2ccccc2c2c3sc4c(sc5c4c4ccccc4n(C)c5=O)c3sc2c1=O ZINC000001651651 562922547 /nfs/dbraw/zinc/92/25/47/562922547.db2.gz CKFGCDGCXMYTKW-UHFFFAOYSA-N 0 0 458.589 6.188 1 5 JKBFRN COc1oc([C@H]2C[C@@]3(CO2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@]2(C)C=C(C)C=C(C)[C@@H]23)c(C)c(=O)c1C ZINC000003985915 562931510 /nfs/dbraw/zinc/93/15/10/562931510.db2.gz DXCYJJKWPZZHNZ-PAWAVCGOSA-N 0 0 477.557 5.947 1 5 in-vitro JKBFRN O=[N+]([O-])c1ccc(Cl)c([C@@H]2CC(c3cccc4ccccc43)=Nc3ccccc3[S@@]2=O)c1 ZINC000005810697 562934940 /nfs/dbraw/zinc/93/49/40/562934940.db2.gz YSEGBBFOGYVBHK-ZOYWYXQUSA-N 0 0 460.942 6.775 1 5 JKBFRN O=C1/C(=C\c2cccc(Oc3ccccc3)c2)S[C@@H](c2ccccc2)N1c1cccc([N+](=O)[O-])c1 ZINC000005925219 562935890 /nfs/dbraw/zinc/93/58/90/562935890.db2.gz HASDQCQFFUQSSC-IAOUMNOZSA-N 0 0 480.545 7.207 1 5 JKBFRN O=[N+]([O-])c1ccc2c(c1)C1=NN(c3ccccc3)[C@H](c3ccccc3Br)[C@H]1CCC2 ZINC000006041298 562936675 /nfs/dbraw/zinc/93/66/75/562936675.db2.gz XJCLRQALYIQTDK-GBXCKJPGSA-N 0 0 462.347 6.275 1 5 JKBFRN Cc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)sc1-c1csc(Nc2ccc(C)cc2)n1 ZINC000008672312 562949879 /nfs/dbraw/zinc/94/98/79/562949879.db2.gz LINNYWBMZYWEBU-UHFFFAOYSA-N 0 0 451.533 5.788 3 5 JKBFRN O=[N+]([O-])c1ccc(-c2nc3ccccc3n2-c2cc(-c3ccccc3)nn2-c2ccccc2)cc1 ZINC000012523645 562960578 /nfs/dbraw/zinc/96/05/78/562960578.db2.gz PYJPYNXXGSDSNQ-UHFFFAOYSA-N 0 0 457.493 6.453 1 5 JKBFRN C(=C/c1cc(-c2ccc3ccccc3n2)nc2ccc3ccccc3c12)\c1ccc2ccccc2n1 ZINC000013002313 562961097 /nfs/dbraw/zinc/96/10/97/562961097.db2.gz MAWGSSMWTPIYKZ-NBVRZTHBSA-N 0 0 459.552 8.322 1 5 JKBFRN CC(=O)CCNc1ccc(-c2cc(-c3ccc(N(C)C)cc3)nc3ccc4ccccc4c32)cc1 ZINC000013002316 562961106 /nfs/dbraw/zinc/96/11/06/562961106.db2.gz ZRCFZLFZSNNYPA-UHFFFAOYSA-N 0 0 459.593 7.179 1 5 JKBFRN O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3cc4ccccc4cc32)CC1 ZINC000013528788 562972008 /nfs/dbraw/zinc/97/20/08/562972008.db2.gz WUMSDXSFFRGZLF-UHFFFAOYSA-N 0 0 475.552 5.929 1 5 JKBFRN CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)cccc1[N+](=O)[O-] ZINC000013827636 562998749 /nfs/dbraw/zinc/99/87/49/562998749.db2.gz QRVNPNWDGJMEQU-UHFFFAOYSA-N 0 0 465.554 5.548 1 5 JKBFRN CO[C@]1(C)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N(C)C4 ZINC000013827745 562998805 /nfs/dbraw/zinc/99/88/05/562998805.db2.gz CHZJGXXDSBVRGD-NFTQTCPJSA-N 0 0 451.526 5.498 1 5 JKBFRN CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC3(CC2)OCCO3)cc1[N+](=O)[O-] ZINC000013863815 563003557 /nfs/dbraw/zinc/00/35/57/563003557.db2.gz VEUANACROFZFPI-CSKARUKUSA-N 0 0 468.575 5.248 1 5 JKBFRN O=C(Nc1ccc([N+](=O)[O-])cc1)N1Cc2ccccc2[C@H](c2ccccc2Cl)c2ccccc21 ZINC000013913496 563004663 /nfs/dbraw/zinc/00/46/63/563004663.db2.gz ZKRJPKWKGUGURR-AREMUKBSSA-N 0 0 469.928 6.981 1 5 JKBFRN Cc1nc2cc(C(F)(F)F)ccc2n1CCNc1nc(-c2ccc([N+](=O)[O-])c(Cl)c2)cs1 ZINC000015933653 563011882 /nfs/dbraw/zinc/01/18/82/563011882.db2.gz AKELMPAGTQMWDM-UHFFFAOYSA-N 0 0 481.887 6.161 3 5 JKBFRN O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cc(Cl)ccc2Cl)cc1NC1CCCCCCC1 ZINC000015936234 563012015 /nfs/dbraw/zinc/01/20/15/563012015.db2.gz PFJRHIZIARIADS-UHFFFAOYSA-N 0 0 454.310 7.127 3 5 JKBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)CC(C)C)C(C)(C)O2 ZINC000026470863 563027914 /nfs/dbraw/zinc/02/79/14/563027914.db2.gz JCWYKWVHWKXTNE-VSGBNLITSA-N 0 0 489.568 5.016 1 5 JKBFRN CCCCC/C=C\C/C=C\CCCCCCC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCC ZINC000026500402 563029024 /nfs/dbraw/zinc/02/90/24/563029024.db2.gz FZPZIQNXNCVEQW-WEFXJNJVSA-O 0 0 490.686 7.045 1 5 JKBFRN C=COCCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+]1(C)CCCCC1 ZINC000026578222 563031006 /nfs/dbraw/zinc/03/10/06/563031006.db2.gz NBYZMFOLSZPRFW-UHFFFAOYSA-O 0 0 490.686 7.372 1 5 JKBFRN CC(C)(C)OC(=O)C[C@@](C)(O)C[C@@H](O)CSc1nc2c([nH]1)c1ccccc1c1ccccc21 ZINC000027441150 563044361 /nfs/dbraw/zinc/04/43/61/563044361.db2.gz SJVNCXHIUZEQPS-DXPJPUQTSA-N 0 0 466.603 5.195 1 5 JKBFRN C=C1N=C(c2ccccc2)C(C(=O)OCC)[C@@H](C=Cc2ccccc2[N+](=O)[O-])C1C(=O)OCC ZINC000027523556 563045298 /nfs/dbraw/zinc/04/52/98/563045298.db2.gz FHFKIZWPIXKTAT-XCUGMSHPSA-N 0 0 462.502 5.479 1 5 JKBFRN O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@](O)(CSc1ccc(Cl)cc1)C(F)(F)F ZINC000028020853 563055271 /nfs/dbraw/zinc/05/52/71/563055271.db2.gz HOVZDDHAEPYKDJ-OAHLLOKOSA-N 0 0 488.793 5.291 1 5 JKBFRN COc1cc(-c2c3c(c(=O)oc4cc(O)c(OC)cc34)n3ccc4cc(O)c(OC)cc4c23)ccc1O ZINC000028520824 563066202 /nfs/dbraw/zinc/06/62/02/563066202.db2.gz ATHLLZUXVPNPAW-UHFFFAOYSA-N 0 0 499.475 5.162 1 5 JKBFRN COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)OC(C)(C)C)ccc2n1C(C)C ZINC000028523288 563066800 /nfs/dbraw/zinc/06/68/00/563066800.db2.gz XTVSPIUKESGKMP-UHFFFAOYSA-N 0 0 472.567 6.173 1 5 JKBFRN COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)C(C)(C)C)ccc2n1C(C)C ZINC000028524331 563067105 /nfs/dbraw/zinc/06/71/05/563067105.db2.gz PWJMADQXISVYFR-UHFFFAOYSA-N 0 0 456.568 5.811 1 5 JKBFRN COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC3CC3)ccc2n1C(C)C ZINC000028524247 563067109 /nfs/dbraw/zinc/06/71/09/563067109.db2.gz UONAATHGPXKXBG-UHFFFAOYSA-N 0 0 455.540 5.110 1 5 JKBFRN Cc1ccccc1-n1c(C)nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c1=O ZINC000028646070 563073251 /nfs/dbraw/zinc/07/32/51/563073251.db2.gz FNMYQGHVAYNXMC-UHFFFAOYSA-N 0 0 456.343 5.980 1 5 JKBFRN Cc1nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c(=O)n1-c1ccc(Cl)cc1 ZINC000028646062 563073258 /nfs/dbraw/zinc/07/32/58/563073258.db2.gz WJWQTZRYPYBKTN-UHFFFAOYSA-N 0 0 476.761 6.325 1 5 JKBFRN Nn1c(=O)c2c3cc(Cl)ccc3nc(-c3ccc(Br)cc3)c2nc1-c1ccccc1 ZINC000028708400 563075856 /nfs/dbraw/zinc/07/58/56/563075856.db2.gz WAOMNNIUSMFCQU-UHFFFAOYSA-N 0 0 477.749 5.408 1 5 JKBFRN C[N+](C)(C)[C@@H]1CCC[C@@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1CCCCC1 ZINC000028712525 563077044 /nfs/dbraw/zinc/07/70/44/563077044.db2.gz UNKINHDOSMZFNA-RPBOFIJWSA-O 0 0 458.644 7.149 1 5 JKBFRN O=[N+]([O-])[C@@H]1[C@@H](c2ccc3[nH]cnc3c2)N(Cc2cccnc2)CC[C@H]1c1ccccc1Br ZINC000028713112 563077196 /nfs/dbraw/zinc/07/71/96/563077196.db2.gz PUMGXQBGJAEZHJ-IEXUWNMDSA-N 0 0 492.377 5.097 1 5 JKBFRN O=[N+]([O-])[C@@H]1[C@@H](c2ccccc2)N(Cc2cccnc2)CC[C@H]1c1ccccc1Br ZINC000028713113 563077236 /nfs/dbraw/zinc/07/72/36/563077236.db2.gz YWAGRNVARKNVCM-WWNPGLIZSA-N 0 0 452.352 5.220 1 5 JKBFRN Cc1c(=O)[nH]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1[C@H](C)c1c(Cl)cccc1Cl ZINC000028862955 563083317 /nfs/dbraw/zinc/08/33/17/563083317.db2.gz LVWRSFHPJDIVID-MUBLQREKSA-N 0 0 476.385 6.251 1 5 JKBFRN CCc1c(=O)[nH]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1[C@@H](C)c1c(F)cccc1F ZINC000028862986 563083359 /nfs/dbraw/zinc/08/33/59/563083359.db2.gz CNBYEBZABPYAED-GJBLVYBDSA-N 0 0 457.502 5.476 1 5 JKBFRN CC[C@@H](c1ccc(O)c(CCCOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)[C@H](CC)c1ccc(O)cc1 ZINC000029394348 563102066 /nfs/dbraw/zinc/10/20/66/563102066.db2.gz KCXHYGGBNFDKMD-RPWUZVMVSA-N 0 0 494.544 6.613 1 5 JKBFRN O=C(/C=C/C=C(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1)NCCCCc1cccnc1 ZINC000029484820 563105513 /nfs/dbraw/zinc/10/55/13/563105513.db2.gz UATKSJLOJPVPRW-LHHJGKSTSA-N 0 0 472.501 5.025 1 5 JKBFRN CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)N(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-] ZINC000029486418 563105566 /nfs/dbraw/zinc/10/55/66/563105566.db2.gz AOFJKORBNMKTBU-UHFFFAOYSA-N 0 0 498.561 5.656 1 5 JKBFRN C[C@@](O)(COC(=O)c1ccc(-c2ccccc2)cc1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1 ZINC000034801526 563115538 /nfs/dbraw/zinc/11/55/38/563115538.db2.gz IEOYVMKWYPHESZ-XMMPIXPASA-N 0 0 484.430 5.826 1 5 JKBFRN O=C1c2ccccc2[C@@](OCc2ccc(Cl)c([N+](=O)[O-])c2)(c2ccccc2)N1Cc1ccccc1 ZINC000035064354 563118600 /nfs/dbraw/zinc/11/86/00/563118600.db2.gz SJJJFHYCBPENCS-NDEPHWFRSA-N 0 0 484.939 6.322 1 5 JKBFRN Cc1ccc([N+](=O)[O-])c(CO[C@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)c1 ZINC000035064377 563118668 /nfs/dbraw/zinc/11/86/68/563118668.db2.gz ALSIMOQTEVUCJZ-GDLZYMKVSA-N 0 0 464.521 5.977 1 5 JKBFRN COc1cc(-c2c3ccc(cc4ccc(cc5ccc(cc6ccc2n6)[nH]5)[nH]4)n3)cc(OC)c1OC ZINC000035985340 563121673 /nfs/dbraw/zinc/12/16/73/563121673.db2.gz HPZMZQYJADMXGI-UHFFFAOYSA-N 0 0 476.536 6.563 1 5 JKBFRN CC(C)C(=O)N(c1ccc([N+](=O)[O-])cc1)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000036189674 563124036 /nfs/dbraw/zinc/12/40/36/563124036.db2.gz ZFXRZGCZDCRDBC-VFRKKVTHSA-N 0 0 495.664 5.816 1 5 JKBFRN CCCOc1cc2oc3cc(OCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C ZINC000039167015 563136307 /nfs/dbraw/zinc/13/63/07/563136307.db2.gz QFIAFTUAZWLFHG-UHFFFAOYSA-N 0 0 494.628 7.255 1 5 JKBFRN COc1ccc(-c2ccc(-c3nn4c(Cc5ccc(SC)cc5)nnc4s3)o2)c([N+](=O)[O-])c1 ZINC000040421656 563141652 /nfs/dbraw/zinc/14/16/52/563141652.db2.gz ZVOSHCPWVRUTQH-UHFFFAOYSA-N 0 0 479.543 5.342 1 5 JKBFRN O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(-c3ccccc3)nn(-c3ccccc3)c1N2 ZINC000040429921 563143471 /nfs/dbraw/zinc/14/34/71/563143471.db2.gz YRUJXFVYNYWIHD-IBGZPJMESA-N 0 0 494.536 5.431 1 5 JKBFRN CN(Cc1c2ccccc2cc2ccccc21)C(=O)[C@@H]1CC(=O)N(c2cccc3c2CCCC3)C1 ZINC000040767123 563148433 /nfs/dbraw/zinc/14/84/33/563148433.db2.gz IZYRSDMGLHGGLX-XMMPIXPASA-N 0 0 462.593 5.883 1 5 JKBFRN CN(Cc1c2ccccc2cc2ccccc21)C(=O)[C@H]1CC(=O)N(C23CC4CC(CC(C4)C2)C3)C1 ZINC000040766875 563148436 /nfs/dbraw/zinc/14/84/36/563148436.db2.gz KNYKYAAWWKOHFS-YSVJUVNZSA-N 0 0 466.625 5.769 1 5 JKBFRN CN(Cc1c2ccccc2cc2ccccc21)C(=O)[C@@H]1CC(=O)N(C23CC4CC(CC(C4)C2)C3)C1 ZINC000040766872 563148460 /nfs/dbraw/zinc/14/84/60/563148460.db2.gz KNYKYAAWWKOHFS-KWXXXVKASA-N 0 0 466.625 5.769 1 5 JKBFRN CCCCCCNC(=O)Nc1ccc2cc3ccc(NC(=O)NCCCCCC)cc3nc2c1 ZINC000040846886 563149331 /nfs/dbraw/zinc/14/93/31/563149331.db2.gz ZDAXDWFDWOBUOS-UHFFFAOYSA-N 0 0 463.626 6.792 1 5 JKBFRN O=[N+]([O-])c1ccc(N2CCc3c2nccc3-n2ccc(-c3nccs3)n2)c(C(F)(F)F)c1 ZINC000040849047 563149767 /nfs/dbraw/zinc/14/97/67/563149767.db2.gz ZFEMAMXZWPKCTM-UHFFFAOYSA-N 0 0 458.425 5.012 1 5 JKBFRN O=[N+]([O-])c1cc2nc(Nc3ccc(Cl)c(Cl)c3)c(-c3ccccc3)nc2c([N+](=O)[O-])c1 ZINC000040864209 563150728 /nfs/dbraw/zinc/15/07/28/563150728.db2.gz NUQJDIJEMIQYKK-UHFFFAOYSA-N 0 0 456.245 6.164 1 5 JKBFRN O=c1c2ccccc2n(Cc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c2ccccc21 ZINC000040936940 563158098 /nfs/dbraw/zinc/15/80/98/563158098.db2.gz WKKATJBENFZAOT-UHFFFAOYSA-N 0 0 497.594 7.361 1 5 JKBFRN O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@@H](O)Cn3ccnc3)c(Cc3ccccc3)cc2c1 ZINC000043024403 563165355 /nfs/dbraw/zinc/16/53/55/563165355.db2.gz NWZWEGAUPAOXBG-VWLOTQADSA-N 0 0 484.487 5.595 1 5 JKBFRN O=[N+]([O-])c1ccc(C2=NN(S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)CCCC2)cc1 ZINC000045334534 563189513 /nfs/dbraw/zinc/18/95/13/563189513.db2.gz GETYHTQNYLKPPN-UHFFFAOYSA-N 0 0 462.742 5.134 1 5 JKBFRN Cc1ccc(-c2cc(-c3ccccc3)nc3ncn4c(=O)c5cc(Br)ccc5nc4c23)cc1 ZINC000045375027 563194197 /nfs/dbraw/zinc/19/41/97/563194197.db2.gz DDQHKDRHCJNRID-UHFFFAOYSA-N 0 0 493.364 6.196 1 5 JKBFRN O=[N+]([O-])c1ccc(-c2[nH]c(-c3c[nH]c4ccc(Br)cc34)nc2-c2ccccc2)cc1 ZINC000049089330 563201860 /nfs/dbraw/zinc/20/18/60/563201860.db2.gz QPVNFCZDBKBOIZ-UHFFFAOYSA-N 0 0 459.303 6.563 1 5 JKBFRN O=c1cc(COc2ccc(-c3cc(-c4ccccc4)nc(=O)[nH]3)cc2)c2ccc3ccccc3c2o1 ZINC000049583182 563203071 /nfs/dbraw/zinc/20/30/71/563203071.db2.gz FVNYUKNGNDVJGH-UHFFFAOYSA-N 0 0 472.500 5.943 1 5 JKBFRN O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1 ZINC000049803864 563204206 /nfs/dbraw/zinc/20/42/06/563204206.db2.gz JEMHPFWVOVZKFL-FQEVSTJZSA-N 0 0 493.279 6.802 1 5 JKBFRN COc1ccc([C@@H]2[C@@H]([N+](=O)[O-])[C@H](c3ccccc3Br)CCN2Cc2cccnc2)cc1 ZINC000053224455 563205176 /nfs/dbraw/zinc/20/51/76/563205176.db2.gz HFGXAFAAENKTOZ-QTJGBDASSA-N 0 0 482.378 5.229 1 5 JKBFRN O=C1c2ccccc2C(=O)N1CCCCCCCCCCOc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000058541332 563207156 /nfs/dbraw/zinc/20/71/56/563207156.db2.gz VARGDVGJIMZDTR-UHFFFAOYSA-N 0 0 492.494 6.409 1 5 JKBFRN Cc1cc([N+](=O)[O-])c(Cl)cc1OCCCCCCCCCCN1C(=O)c2ccccc2C1=O ZINC000058575389 563207609 /nfs/dbraw/zinc/20/76/09/563207609.db2.gz NYOSDXZSNLVXHN-UHFFFAOYSA-N 0 0 472.969 6.352 1 5 JKBFRN O=C1c2ccccc2C(=O)N1CCCCCCCCCCOc1cc(Cl)c(Cl)cc1[N+](=O)[O-] ZINC000058580913 563207694 /nfs/dbraw/zinc/20/76/94/563207694.db2.gz WJEHWFPHLIAUTN-UHFFFAOYSA-N 0 0 493.387 6.697 1 5 JKBFRN CC(=O)C[C@H](O)/C(C)=C/C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C ZINC000014685506 571719763 /nfs/dbraw/zinc/71/97/63/571719763.db2.gz IMAVGDVEEYAALY-CIRUOWOLSA-N 0 0 490.728 7.834 1 5 endogenous,in-man JKBFRN