smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1c([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2c1CCCCC2 ZINC000000657143 568457939 /nfs/dbraw/zinc/45/79/39/568457939.db2.gz DWDOCAGDBHLVMJ-UHFFFAOYSA-N -1 3 422.890 5.008 50 5 HKBAHM COc1cc(-c2cc(-c3ccccc3)c3c(ccc4ncccc43)n2)cc(OC)c1[O-] ZINC000000709847 568463614 /nfs/dbraw/zinc/46/36/14/568463614.db2.gz NGEXERYRHTXCJO-UHFFFAOYSA-N -1 3 408.457 5.840 50 5 HKBAHM CC(C)(C)c1ccc(-c2nc3cc([N-]C(=O)c4ccc([N+](=O)[O-])o4)ccc3o2)cc1 ZINC000000830423 568503578 /nfs/dbraw/zinc/50/35/78/568503578.db2.gz WTFHIBBSVGRWKJ-UHFFFAOYSA-N -1 3 405.410 5.546 50 5 HKBAHM O=C([N-]c1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000000830424 568502200 /nfs/dbraw/zinc/50/22/00/568502200.db2.gz OOTLIRYJKRHPOQ-UHFFFAOYSA-N -1 3 418.192 5.555 50 5 HKBAHM O=C([N-]c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000000830425 568503705 /nfs/dbraw/zinc/50/37/05/568503705.db2.gz HPAMIWQIFQIVAN-UHFFFAOYSA-N -1 3 418.192 5.555 50 5 HKBAHM O=C([N-]c1nc(-c2ccccc2)cs1)c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000000852657 568712612 /nfs/dbraw/zinc/71/26/12/568712612.db2.gz KYUYJAWTBALJPD-UHFFFAOYSA-N -1 3 415.883 5.839 50 5 HKBAHM COc1ccc([N+](=O)[O-])cc1[N-]C(=O)c1c(C)onc1-c1c(Cl)cccc1Cl ZINC000000854732 568711573 /nfs/dbraw/zinc/71/15/73/568711573.db2.gz JBCHFGSJUMMYKC-UHFFFAOYSA-N -1 3 422.224 5.126 50 5 HKBAHM O=C([N-]c1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1cc(-c2ccccc2)on1 ZINC000001062006 568765868 /nfs/dbraw/zinc/76/58/68/568765868.db2.gz FFUOBQOVSOZNAV-UHFFFAOYSA-N -1 3 401.378 5.294 50 5 HKBAHM Cc1ccc(C(=O)c2oc3ccccc3c2[N-]C(=O)c2ccccc2[N+](=O)[O-])cc1F ZINC000001121462 568771200 /nfs/dbraw/zinc/77/12/00/568771200.db2.gz BJNWCWONMFLBHK-UHFFFAOYSA-N -1 3 418.380 5.272 50 5 HKBAHM O=C1c2cc3oc4ccccc4c4ccccc4oc3cc2C(=O)N1c1ccc([O-])cc1 ZINC000001121734 569277353 /nfs/dbraw/zinc/27/73/53/569277353.db2.gz AEQHINUFNXDMSF-UHFFFAOYSA-N -1 3 421.408 5.963 50 5 HKBAHM O=C([N-]c1cc(Oc2ccc(O)cc2)cc([N+](=O)[O-])c1)c1cc(-c2ccccc2)on1 ZINC000001126417 568770340 /nfs/dbraw/zinc/77/03/40/568770340.db2.gz ZHSLBFCTHNBRIE-UHFFFAOYSA-N -1 3 417.377 5.000 50 5 HKBAHM O=C([N-]c1cc([N+](=O)[O-])ccc1Cl)c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000001149420 568772646 /nfs/dbraw/zinc/77/26/46/568772646.db2.gz OFVIKFWSPIWPBO-UHFFFAOYSA-N -1 3 411.628 6.067 50 5 HKBAHM O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1ccc(-c2ccc(Br)cc2)o1 ZINC000001184092 568821627 /nfs/dbraw/zinc/82/16/27/568821627.db2.gz CKRBRJIOBMMYQX-UHFFFAOYSA-N -1 3 405.179 5.009 50 5 HKBAHM Cc1ccc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1[N+](=O)[O-] ZINC000001210046 568823693 /nfs/dbraw/zinc/82/36/93/568823693.db2.gz DLMBYGNJQLLKOB-UHFFFAOYSA-N -1 3 405.435 5.138 50 5 HKBAHM O=C([N-]c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000001414892 568933678 /nfs/dbraw/zinc/93/36/78/568933678.db2.gz MFYHEKDVTSQAPV-UHFFFAOYSA-N -1 3 418.192 5.555 50 5 HKBAHM COc1cc(-c2cc(-c3cccnc3)c3c(ccc4ccccc43)n2)cc(Cl)c1[O-] ZINC000001421436 568938073 /nfs/dbraw/zinc/93/80/73/568938073.db2.gz YTOFFDOBCYRESD-UHFFFAOYSA-N -1 3 412.876 6.485 50 5 HKBAHM O=C([N-]c1cc(Oc2cccc(Cl)c2)cc([N+](=O)[O-])c1)c1c(F)cccc1F ZINC000001507312 569007034 /nfs/dbraw/zinc/00/70/34/569007034.db2.gz BYNUKLBZLDIXTC-UHFFFAOYSA-N -1 3 404.756 5.571 50 5 HKBAHM CC(C)c1ccc(-c2csc([N-]C(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)cc1 ZINC000002027644 569068672 /nfs/dbraw/zinc/06/86/72/569068672.db2.gz APYBGKAFGYZLBR-UHFFFAOYSA-N -1 3 412.427 5.002 50 5 HKBAHM O=C([N-]c1nc(-c2ccc3ccccc3c2)cs1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002029715 569069060 /nfs/dbraw/zinc/06/90/60/569069060.db2.gz GJPCHBXIONSFFI-UHFFFAOYSA-N -1 3 420.406 5.032 50 5 HKBAHM O=C([N-]c1nc(-c2cccc3ccccc32)cs1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002030161 569069271 /nfs/dbraw/zinc/06/92/71/569069271.db2.gz WRFCMXPQEBFYID-UHFFFAOYSA-N -1 3 420.406 5.032 50 5 HKBAHM COC(=O)c1c([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2c1CCCCCC2 ZINC000002083610 569277834 /nfs/dbraw/zinc/27/78/34/569277834.db2.gz QYLMSVNLJVWWLB-UHFFFAOYSA-N -1 3 422.890 5.008 50 5 HKBAHM O=C([N-]c1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1ccc([N+](=O)[O-])o1 ZINC000002240922 569323329 /nfs/dbraw/zinc/32/33/29/569323329.db2.gz CNMGVZYNLXVKNK-UHFFFAOYSA-N -1 3 418.192 5.555 50 5 HKBAHM O=c1oc2ccc3ccccc3c2cc1-c1nnc(-c2cc3ccccc3cc2[O-])o1 ZINC000002267002 569325848 /nfs/dbraw/zinc/32/58/48/569325848.db2.gz NORMKHXOZGDVGL-UHFFFAOYSA-N -1 3 406.397 5.522 50 5 HKBAHM O=C([N-]c1nc(-c2cc(Cl)ccc2Cl)cs1)c1ccc([N+](=O)[O-])s1 ZINC000002659820 568796332 /nfs/dbraw/zinc/79/63/32/568796332.db2.gz UVIVQCJHVPVMIF-UHFFFAOYSA-N -1 3 400.268 5.339 50 5 HKBAHM COc1ccc2nc([N-]C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)sc2c1 ZINC000002825019 568812234 /nfs/dbraw/zinc/81/22/34/568812234.db2.gz AQNYVDKWZWGDSH-UHFFFAOYSA-N -1 3 419.871 5.334 50 5 HKBAHM O=C([N-]c1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccc([N+](=O)[O-])s1 ZINC000003187577 568860023 /nfs/dbraw/zinc/86/00/23/568860023.db2.gz RQJLPKHWPWKOQA-UHFFFAOYSA-N -1 3 400.268 5.339 50 5 HKBAHM O=C([N-]c1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccc([N+](=O)[O-])s1 ZINC000003187586 568860167 /nfs/dbraw/zinc/86/01/67/568860167.db2.gz HINWVCKEGPPHNP-UHFFFAOYSA-N -1 3 407.476 5.699 50 5 HKBAHM CCOc1cc(-c2cc(C)c3c(ccc4ccccc43)n2)cc(Br)c1[O-] ZINC000003616851 568864329 /nfs/dbraw/zinc/86/43/29/568864329.db2.gz URZMYGWYRVRWBJ-UHFFFAOYSA-N -1 3 408.295 6.230 50 5 HKBAHM Cc1c(C(=O)[N-]c2c3ccccc3oc2C(=O)Nc2ccccc2)cccc1[N+](=O)[O-] ZINC000004267177 568956253 /nfs/dbraw/zinc/95/62/53/568956253.db2.gz ZDWCLLHKPWYDJU-UHFFFAOYSA-N -1 3 415.405 5.154 50 5 HKBAHM Cc1ccc(NC(=O)c2oc3ccccc3c2[N-]C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000004268013 568956415 /nfs/dbraw/zinc/95/64/15/568956415.db2.gz GVEOKNKITDPYEX-UHFFFAOYSA-N -1 3 415.405 5.154 50 5 HKBAHM Cc1ccc(NC(=O)c2oc3ccccc3c2[N-]C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004268014 568956434 /nfs/dbraw/zinc/95/64/34/568956434.db2.gz QHDQAFYBUBWLEZ-UHFFFAOYSA-N -1 3 415.405 5.154 50 5 HKBAHM Cc1onc(-c2ccccc2Cl)c1C(=O)[N-]c1ccc(C(C)(C)C)cc1[N+](=O)[O-] ZINC000004591088 558829252 /nfs/dbraw/zinc/82/92/52/558829252.db2.gz KKSOKZAWZKSVEW-UHFFFAOYSA-N -1 3 413.861 5.761 50 5 HKBAHM Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)[N-]c1ccc(C)cc1[N+](=O)[O-] ZINC000004616989 558852555 /nfs/dbraw/zinc/85/25/55/558852555.db2.gz IJUDAKGJRAGPSF-UHFFFAOYSA-N -1 3 406.225 5.426 50 5 HKBAHM O=C([N-]c1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1sc2ccccc2c1Cl ZINC000005012937 559227946 /nfs/dbraw/zinc/22/79/46/559227946.db2.gz WXJAPWPYJSOTCU-UHFFFAOYSA-N -1 3 400.765 5.734 50 5 HKBAHM COc1ccc([N-]C(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c([N+](=O)[O-])c1 ZINC000005014284 559227652 /nfs/dbraw/zinc/22/76/52/559227652.db2.gz XGXCGZWNNJXGDU-UHFFFAOYSA-N -1 3 407.209 5.423 50 5 HKBAHM O=C([N-]c1ccc(Cl)cc1[N+](=O)[O-])c1sc2cc(Cl)ccc2c1Cl ZINC000005068086 559239458 /nfs/dbraw/zinc/23/94/58/559239458.db2.gz PVKZINQCSCJNMC-UHFFFAOYSA-N -1 3 401.658 6.022 50 5 HKBAHM CCOc1ccc([N-]C(=O)c2ccc(-c3cccc(Cl)c3C)o2)c([N+](=O)[O-])c1 ZINC000005093920 559243457 /nfs/dbraw/zinc/24/34/57/559243457.db2.gz IMTGKBPQHCGHEP-UHFFFAOYSA-N -1 3 400.818 5.468 50 5 HKBAHM CCOc1cc(-c2nc3ccc4ccccc4c3c3c2C(=O)c2ccccc2-3)ccc1[O-] ZINC000005170907 559287603 /nfs/dbraw/zinc/28/76/03/559287603.db2.gz DBDIISMDSGIPEH-UHFFFAOYSA-N -1 3 417.464 6.371 50 5 HKBAHM CC(C)(C)c1ccc(-c2csc([N-]C(=O)c3cc(Cl)ccc3[N+](=O)[O-])n2)cc1 ZINC000005193297 559291613 /nfs/dbraw/zinc/29/16/13/559291613.db2.gz PPEZDQGNJRUMRL-UHFFFAOYSA-N -1 3 415.902 5.922 50 5 HKBAHM O=C([N-]c1nc(-c2ccc3ccccc3c2)cs1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000005193310 559291623 /nfs/dbraw/zinc/29/16/23/559291623.db2.gz PTTVUZVKIMLYKA-UHFFFAOYSA-N -1 3 409.854 5.777 50 5 HKBAHM Cc1cccc2c([O-])c3c(=O)cc(OCc4ccc(Cl)cc4Cl)cc-3oc12 ZINC000005243438 560549920 /nfs/dbraw/zinc/54/99/20/560549920.db2.gz VCPQZVIFWSSEEH-UHFFFAOYSA-N -1 3 401.245 5.846 50 5 HKBAHM Cc1cccc2c(=O)c3c([O-])cc(OCc4ccc(Cl)cc4Cl)cc3oc12 ZINC000005243438 560549922 /nfs/dbraw/zinc/54/99/22/560549922.db2.gz VCPQZVIFWSSEEH-UHFFFAOYSA-N -1 3 401.245 5.846 50 5 HKBAHM Cc1cccc2c([O-])c3c(=O)cc(OCC(=O)c4ccc5ccccc5c4)cc-3oc12 ZINC000005246062 560550440 /nfs/dbraw/zinc/55/04/40/560550440.db2.gz CNFKYTKVMIRUBD-UHFFFAOYSA-N -1 3 410.425 5.375 50 5 HKBAHM Cc1cccc2c(=O)c3c([O-])cc(OCC(=O)c4ccc5ccccc5c4)cc3oc12 ZINC000005246062 560550442 /nfs/dbraw/zinc/55/04/42/560550442.db2.gz CNFKYTKVMIRUBD-UHFFFAOYSA-N -1 3 410.425 5.375 50 5 HKBAHM Cc1cccc2c([O-])c3c(=O)cc(OCc4ccc(Br)cc4)cc-3oc12 ZINC000005268433 560558134 /nfs/dbraw/zinc/55/81/34/560558134.db2.gz KPIVMCDASWKYEQ-UHFFFAOYSA-N -1 3 411.251 5.302 50 5 HKBAHM Cc1cccc2c(=O)c3c([O-])cc(OCc4ccc(Br)cc4)cc3oc12 ZINC000005268433 560558136 /nfs/dbraw/zinc/55/81/36/560558136.db2.gz KPIVMCDASWKYEQ-UHFFFAOYSA-N -1 3 411.251 5.302 50 5 HKBAHM Cc1cccc2c([O-])c3c(=O)cc(OCc4cccc(Br)c4)cc-3oc12 ZINC000005303304 560562944 /nfs/dbraw/zinc/56/29/44/560562944.db2.gz HUTTUJLOBSFURQ-UHFFFAOYSA-N -1 3 411.251 5.302 50 5 HKBAHM Cc1cccc2c(=O)c3c([O-])cc(OCc4cccc(Br)c4)cc3oc12 ZINC000005303304 560562946 /nfs/dbraw/zinc/56/29/46/560562946.db2.gz HUTTUJLOBSFURQ-UHFFFAOYSA-N -1 3 411.251 5.302 50 5 HKBAHM Cc1cccc2c([O-])c3c(=O)cc(OCc4c(Cl)cccc4Cl)cc-3oc12 ZINC000005323521 560568896 /nfs/dbraw/zinc/56/88/96/560568896.db2.gz PLUCCAUOUOTLJM-UHFFFAOYSA-N -1 3 401.245 5.846 50 5 HKBAHM Cc1cccc2c(=O)c3c([O-])cc(OCc4c(Cl)cccc4Cl)cc3oc12 ZINC000005323521 560568898 /nfs/dbraw/zinc/56/88/98/560568898.db2.gz PLUCCAUOUOTLJM-UHFFFAOYSA-N -1 3 401.245 5.846 50 5 HKBAHM Cc1noc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2[O-])c1-c1ccccc1 ZINC000005354593 560569481 /nfs/dbraw/zinc/56/94/81/560569481.db2.gz LUCQWJOKBGEMBW-UHFFFAOYSA-N -1 3 402.406 5.510 50 5 HKBAHM Cc1cccc2c([O-])c3c(=O)cc(OCc4ccc(Cl)c(Cl)c4)cc-3oc12 ZINC000005428512 560586001 /nfs/dbraw/zinc/58/60/01/560586001.db2.gz ODNCFOYAILTCTB-UHFFFAOYSA-N -1 3 401.245 5.846 50 5 HKBAHM Cc1cccc2c(=O)c3c([O-])cc(OCc4ccc(Cl)c(Cl)c4)cc3oc12 ZINC000005428512 560586003 /nfs/dbraw/zinc/58/60/03/560586003.db2.gz ODNCFOYAILTCTB-UHFFFAOYSA-N -1 3 401.245 5.846 50 5 HKBAHM O=C([N-]c1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000005678169 560776667 /nfs/dbraw/zinc/77/66/67/560776667.db2.gz CQUDOVWJOLUIOS-UHFFFAOYSA-N -1 3 401.737 5.041 50 5 HKBAHM COc1ccc([N-]C(=O)c2c(C)onc2-c2c(Cl)cccc2Cl)c([N+](=O)[O-])c1 ZINC000008424829 557787738 /nfs/dbraw/zinc/78/77/38/557787738.db2.gz DQGCATWOMAQYGY-UHFFFAOYSA-N -1 3 422.224 5.126 50 5 HKBAHM Cc1cc([N+](=O)[O-])ccc1-c1ccc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCC4)o1 ZINC000008442362 569003240 /nfs/dbraw/zinc/00/32/40/569003240.db2.gz CTPJFEIJVDMBAN-UHFFFAOYSA-N -1 3 421.478 5.397 50 5 HKBAHM O=c1[n-]c(-c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)nc2sc3c(c21)CCCCCC3 ZINC000008442368 569003293 /nfs/dbraw/zinc/00/32/93/569003293.db2.gz LYYAMPZJLMDHCB-UHFFFAOYSA-N -1 3 421.478 5.479 50 5 HKBAHM Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)[N-]c1cc(C)c(C)cc1[N+](=O)[O-] ZINC000008626632 571096560 /nfs/dbraw/zinc/09/65/60/571096560.db2.gz XATIMBFNNAWCPN-UHFFFAOYSA-N -1 3 420.252 5.734 50 5 HKBAHM COc1ccc(-c2cnoc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2[O-])cc1 ZINC000008769889 571116956 /nfs/dbraw/zinc/11/69/56/571116956.db2.gz NLUYNIKPVQBXND-UHFFFAOYSA-N -1 3 418.405 5.210 50 5 HKBAHM COc1ccccc1-c1cnoc1-c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1[O-] ZINC000009129576 571227265 /nfs/dbraw/zinc/22/72/65/571227265.db2.gz JSMAFAHTMVLYLV-UHFFFAOYSA-N -1 3 418.405 5.210 50 5 HKBAHM O=C([N-]c1nc2ccc(Cl)cc2s1)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000009348192 571250291 /nfs/dbraw/zinc/25/02/91/571250291.db2.gz CTCRDMPIYYHEQR-UHFFFAOYSA-N -1 3 424.290 5.978 50 5 HKBAHM Cc1ccc(-c2nc([N-]C(=O)c3ccc([N+](=O)[O-])s3)sc2-c2ccccc2)cc1 ZINC000009354660 571250755 /nfs/dbraw/zinc/25/07/55/571250755.db2.gz KMZLIHNTYPUUBU-UHFFFAOYSA-N -1 3 421.503 6.008 50 5 HKBAHM O=C([N-]c1nc2ccc(SC(F)F)cc2s1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000009373267 571252506 /nfs/dbraw/zinc/25/25/06/571252506.db2.gz LVECYKXWAMEYDU-UHFFFAOYSA-N -1 3 415.830 5.425 50 5 HKBAHM Cc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)cc(-c2nc3cc(C(C)C)ccc3o2)c1[O-] ZINC000009418928 569392626 /nfs/dbraw/zinc/39/26/26/569392626.db2.gz BMXZTNMPQOMTPQ-UHFFFAOYSA-N -1 3 421.409 5.386 50 5 HKBAHM O=C([N-]c1nnc(SCc2cccc3ccccc32)s1)c1ccccc1[N+](=O)[O-] ZINC000009599928 571272832 /nfs/dbraw/zinc/27/28/32/571272832.db2.gz OIUWEFKKKRZSEP-UHFFFAOYSA-N -1 3 422.491 5.144 50 5 HKBAHM CCOc1cccc2cc(-c3csc([N-]C(=O)c4ccc([N+](=O)[O-])s4)n3)oc21 ZINC000010749595 558436485 /nfs/dbraw/zinc/43/64/85/558436485.db2.gz HBNBNIXOVXRIRW-UHFFFAOYSA-N -1 3 415.452 5.177 50 5 HKBAHM O=C([N-]c1nc(-c2cc(Cl)sc2Cl)cs1)c1ccc([N+](=O)[O-])s1 ZINC000011617344 559115634 /nfs/dbraw/zinc/11/56/34/559115634.db2.gz IWYMPPSUISKVJG-UHFFFAOYSA-N -1 3 406.297 5.400 50 5 HKBAHM CCCOc1ccc(-c2csc([N-]C(=O)c3cc(Cl)ccc3[N+](=O)[O-])n2)cc1 ZINC000011617444 559115687 /nfs/dbraw/zinc/11/56/87/559115687.db2.gz QFJALJITTRMKGL-UHFFFAOYSA-N -1 3 417.874 5.413 50 5 HKBAHM COC(=O)c1sc2ccccc2c1[N-]C(=O)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000011852792 559262574 /nfs/dbraw/zinc/26/25/74/559262574.db2.gz FKHVRVAOYOIMBW-UHFFFAOYSA-N -1 3 412.448 5.063 50 5 HKBAHM O=c1cc(OCc2ccc(Br)cc2F)cc2oc3ccccc3c([O-])c1-2 ZINC000011865616 559263816 /nfs/dbraw/zinc/26/38/16/559263816.db2.gz YSNQATOZZOLENL-UHFFFAOYSA-N -1 3 415.214 5.132 50 5 HKBAHM O=c1c2ccccc2oc2cc(OCc3ccc(Br)cc3F)cc([O-])c12 ZINC000011865616 559263817 /nfs/dbraw/zinc/26/38/17/559263817.db2.gz YSNQATOZZOLENL-UHFFFAOYSA-N -1 3 415.214 5.132 50 5 HKBAHM COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1[N-]C(=O)c1ccc([N+](=O)[O-])o1 ZINC000012383072 569400735 /nfs/dbraw/zinc/40/07/35/569400735.db2.gz RRHWKSFOKSBJGB-UHFFFAOYSA-N -1 3 421.409 5.380 50 5 HKBAHM Cc1sc2[n-]c(CSc3ccc([N+](=O)[O-])cc3)nc(=O)c2c1-c1ccc(C)cc1 ZINC000012568584 568861108 /nfs/dbraw/zinc/86/11/08/568861108.db2.gz BLGSMKTZUHHVEE-UHFFFAOYSA-N -1 3 423.519 5.469 50 5 HKBAHM Cc1cc2nc(-c3cc(NC(=O)c4cccc([N+](=O)[O-])c4)cc(C)c3[O-])oc2cc1C ZINC000012856666 569403988 /nfs/dbraw/zinc/40/39/88/569403988.db2.gz KBRAWVFAIATEIE-UHFFFAOYSA-N -1 3 417.421 5.286 50 5 HKBAHM O=c1c(-c2ncc(C(F)(F)F)cc2Cl)c[n-]c2c3ccccc3c(Cl)cc12 ZINC000012961226 569405522 /nfs/dbraw/zinc/40/55/22/569405522.db2.gz DHCVUVRLUHQXIL-UHFFFAOYSA-N -1 3 409.194 6.069 50 5 HKBAHM O=[N+]([O-])c1ccc(COc2ccc(-c3n[nH]cc3-c3ccc(Cl)cc3)c([O-])c2)cc1 ZINC000013125659 569409600 /nfs/dbraw/zinc/40/96/00/569409600.db2.gz VBWJZQMDFBMJOU-UHFFFAOYSA-N -1 3 421.840 5.590 50 5 aggregator HKBAHM O=C([N-]c1ccccc1[N+](=O)[O-])c1sc2cc(Br)ccc2c1Cl ZINC000017089034 569274078 /nfs/dbraw/zinc/27/40/78/569274078.db2.gz ASCAQWYPVLZJDK-UHFFFAOYSA-N -1 3 411.664 5.478 50 5 HKBAHM Cc1ccc(-c2n[n-]c3c2[C@H](c2cccc([N+](=O)[O-])c2)N(c2ccccc2)C3=O)cc1 ZINC000017206435 560703841 /nfs/dbraw/zinc/70/38/41/560703841.db2.gz ZLHZWPLUEANMET-QHCPKHFHSA-N -1 3 410.433 5.043 50 5 HKBAHM Cc1ccc(-c2[n-]nc3c2[C@H](c2cccc([N+](=O)[O-])c2)N(c2ccccc2)C3=O)cc1 ZINC000017206435 560703842 /nfs/dbraw/zinc/70/38/42/560703842.db2.gz ZLHZWPLUEANMET-QHCPKHFHSA-N -1 3 410.433 5.043 50 5 HKBAHM Cc1ccc(-c2n[n-]c3c2[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccccc2)C3=O)cc1 ZINC000017206437 560703821 /nfs/dbraw/zinc/70/38/21/560703821.db2.gz ZLHZWPLUEANMET-HSZRJFAPSA-N -1 3 410.433 5.043 50 5 HKBAHM Cc1ccc(-c2[n-]nc3c2[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccccc2)C3=O)cc1 ZINC000017206437 560703822 /nfs/dbraw/zinc/70/38/22/560703822.db2.gz ZLHZWPLUEANMET-HSZRJFAPSA-N -1 3 410.433 5.043 50 5 HKBAHM Cc1[nH]nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2[O-])c1-c1ccccc1 ZINC000017206909 569276655 /nfs/dbraw/zinc/27/66/55/569276655.db2.gz HBJFXNUIKFWKLI-UHFFFAOYSA-N -1 3 401.422 5.245 50 5 HKBAHM Cc1ccc(-c2n[n-]c3c2[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)C3=O)cc1 ZINC000017247934 560704818 /nfs/dbraw/zinc/70/48/18/560704818.db2.gz NEOCJVVSGYFUIB-QHCPKHFHSA-N -1 3 410.433 5.043 50 5 HKBAHM Cc1ccc(-c2[n-]nc3c2[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)C3=O)cc1 ZINC000017247934 560704819 /nfs/dbraw/zinc/70/48/19/560704819.db2.gz NEOCJVVSGYFUIB-QHCPKHFHSA-N -1 3 410.433 5.043 50 5 HKBAHM Cc1ccc(-c2n[n-]c3c2[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)C3=O)cc1 ZINC000017247936 560704792 /nfs/dbraw/zinc/70/47/92/560704792.db2.gz NEOCJVVSGYFUIB-HSZRJFAPSA-N -1 3 410.433 5.043 50 5 HKBAHM Cc1ccc(-c2[n-]nc3c2[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)C3=O)cc1 ZINC000017247936 560704793 /nfs/dbraw/zinc/70/47/93/560704793.db2.gz NEOCJVVSGYFUIB-HSZRJFAPSA-N -1 3 410.433 5.043 50 5 HKBAHM Cc1ccc(-c2n[n-]c3c2[C@H](c2ccccc2[N+](=O)[O-])N(c2ccccc2)C3=O)cc1 ZINC000017248091 560704938 /nfs/dbraw/zinc/70/49/38/560704938.db2.gz UXWCEHZUQQWSKU-QHCPKHFHSA-N -1 3 410.433 5.043 50 5 HKBAHM Cc1ccc(-c2[n-]nc3c2[C@H](c2ccccc2[N+](=O)[O-])N(c2ccccc2)C3=O)cc1 ZINC000017248091 560704941 /nfs/dbraw/zinc/70/49/41/560704941.db2.gz UXWCEHZUQQWSKU-QHCPKHFHSA-N -1 3 410.433 5.043 50 5 HKBAHM Cc1ccc(-c2n[n-]c3c2[C@@H](c2ccccc2[N+](=O)[O-])N(c2ccccc2)C3=O)cc1 ZINC000017248096 560704951 /nfs/dbraw/zinc/70/49/51/560704951.db2.gz UXWCEHZUQQWSKU-HSZRJFAPSA-N -1 3 410.433 5.043 50 5 HKBAHM Cc1ccc(-c2[n-]nc3c2[C@@H](c2ccccc2[N+](=O)[O-])N(c2ccccc2)C3=O)cc1 ZINC000017248096 560704953 /nfs/dbraw/zinc/70/49/53/560704953.db2.gz UXWCEHZUQQWSKU-HSZRJFAPSA-N -1 3 410.433 5.043 50 5 HKBAHM Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCC4)o1 ZINC000017919789 569380508 /nfs/dbraw/zinc/38/05/08/569380508.db2.gz HZBGAWFJGGUAGE-UHFFFAOYSA-N -1 3 421.478 5.397 50 5 HKBAHM Cc1cc([N+](=O)[O-])ccc1-c1ccc(-c2nc3sc4c(c3c(=O)[n-]2)CCCC4)o1 ZINC000018137691 560779664 /nfs/dbraw/zinc/77/96/64/560779664.db2.gz JSQJUVBVELPHDB-UHFFFAOYSA-N -1 3 407.451 5.007 50 5 HKBAHM CCCCNc1nc2c3sc4nc(C(F)(F)F)cc(C)c4c3[n-]c(=O)c2s1 ZINC000020607328 558388258 /nfs/dbraw/zinc/38/82/58/558388258.db2.gz RRQYLYYKJNSTSQ-UHFFFAOYSA-N -1 3 412.462 5.287 50 5 HKBAHM CCCCNc1nc2c3sc4nc(C(F)F)cc(C5CC5)c4c3[n-]c(=O)c2s1 ZINC000020607478 558388490 /nfs/dbraw/zinc/38/84/90/558388490.db2.gz RNLNPAFMSMCJFX-UHFFFAOYSA-N -1 3 420.510 5.775 50 5 HKBAHM CCCNc1nc2c3sc4nc(C(F)F)cc(C5CC5)c4c3[n-]c(=O)c2s1 ZINC000020607479 558388484 /nfs/dbraw/zinc/38/84/84/558388484.db2.gz AUMLSVUDWCJQSF-UHFFFAOYSA-N -1 3 406.483 5.384 50 5 HKBAHM Cc1cc(C(F)(F)F)nc2sc3c4nc(NCC(C)C)sc4c(=O)[n-]c3c21 ZINC000020607629 558388462 /nfs/dbraw/zinc/38/84/62/558388462.db2.gz CFURQWYTLUDQLU-UHFFFAOYSA-N -1 3 412.462 5.143 50 5 HKBAHM O=c1[n-]c2c(sc3nc(C(F)F)cc(C4CC4)c32)c2nc(NC3CC3)sc21 ZINC000020607630 558388453 /nfs/dbraw/zinc/38/84/53/558388453.db2.gz NDWPVNUXSRKJDE-UHFFFAOYSA-N -1 3 404.467 5.137 50 5 HKBAHM O=c1nc(C(Cl)=Cc2ccc([N+](=O)[O-])cc2)[n-]c2scc(-c3cccs3)c21 ZINC000021190990 571315038 /nfs/dbraw/zinc/31/50/38/571315038.db2.gz VMHSKCXNOWOTBJ-JYRVWZFOSA-N -1 3 415.883 5.358 50 5 HKBAHM Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2nc3sc4c(c3c(=O)[n-]2)CCCC4)o1 ZINC000022135304 558994595 /nfs/dbraw/zinc/99/45/95/558994595.db2.gz JZHJIXWHCGUGDC-UHFFFAOYSA-N -1 3 407.451 5.007 50 5 HKBAHM O=C([N-]c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000027501174 569325984 /nfs/dbraw/zinc/32/59/84/569325984.db2.gz XJJLJYMWYYBWKJ-UHFFFAOYSA-N -1 3 418.192 5.555 50 5 HKBAHM O=C([N-]c1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1ccc([N+](=O)[O-])o1 ZINC000027520316 569328079 /nfs/dbraw/zinc/32/80/79/569328079.db2.gz SAFIEGPQFKBHDZ-UHFFFAOYSA-N -1 3 418.192 5.555 50 5 HKBAHM COc1cc(C(=O)Nc2ccccc2[O-])ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000032855789 522161911 /nfs/dbraw/zinc/16/19/11/522161911.db2.gz YDBMIFCUERZNCC-UHFFFAOYSA-N -1 3 414.801 5.007 50 5 HKBAHM CC(C)Nc1nc2c3sc4nc(C(F)F)cc(C5CC5)c4c3[n-]c(=O)c2s1 ZINC000036612834 569209041 /nfs/dbraw/zinc/20/90/41/569209041.db2.gz TURXUUHOMPMINE-UHFFFAOYSA-N -1 3 406.483 5.383 50 5 HKBAHM CC(C)CNc1nc2c3sc4nc(C(F)F)cc(C5CC5)c4c3[n-]c(=O)c2s1 ZINC000036612877 569209047 /nfs/dbraw/zinc/20/90/47/569209047.db2.gz BYMWRGBOMFFEIH-UHFFFAOYSA-N -1 3 420.510 5.630 50 5 HKBAHM CCCCOc1ccc(-c2cc(C(=O)[N-]c3ccc(Cl)c([N+](=O)[O-])c3)no2)cc1 ZINC000061997091 560564800 /nfs/dbraw/zinc/56/48/00/560564800.db2.gz SOXHZUVFUVVFLJ-UHFFFAOYSA-N -1 3 415.833 5.334 50 5 HKBAHM COc1ccc(-c2c3cnn(C(C)C)c3nc3c4ccc([O-])cc4oc32)c(OC)c1 ZINC000096114014 568693498 /nfs/dbraw/zinc/69/34/98/568693498.db2.gz RADSQGVAMSLQBO-UHFFFAOYSA-N -1 3 403.438 5.301 50 5 biogenic HKBAHM CC(C)n1ncc2c1nc1c3ccc([O-])cc3oc1c2-c1cc2ccccc2n(C)c1=O ZINC000096115010 568694556 /nfs/dbraw/zinc/69/45/56/568694556.db2.gz YCSHIABGXKTKOI-UHFFFAOYSA-N -1 3 424.460 5.136 50 5 biogenic HKBAHM CC(C)n1ncc2c1nc1c3ccc([O-])cc3oc1c2-c1cc2ccccc2[nH]c1=O ZINC000096115018 568694640 /nfs/dbraw/zinc/69/46/40/568694640.db2.gz NLXADPYHFABIAT-UHFFFAOYSA-N -1 3 410.433 5.126 50 5 biogenic HKBAHM COc1ccc(-c2c3cnn(C(C)C)c3nc3c4ccc([O-])cc4oc32)cc1OC ZINC000096115515 568695097 /nfs/dbraw/zinc/69/50/97/568695097.db2.gz OYBRHSLQWMAMAW-UHFFFAOYSA-N -1 3 403.438 5.301 50 5 biogenic HKBAHM Cc1ccc2[nH]c(=O)c(-c3c4cnn(C(C)C)c4nc4c5ccc([O-])cc5oc43)cc2c1 ZINC000096115547 568695114 /nfs/dbraw/zinc/69/51/14/568695114.db2.gz HZRQMGGJNCAUCD-UHFFFAOYSA-N -1 3 424.460 5.434 50 5 biogenic HKBAHM COC(=O)c1ccc(-c2c3cnn(C(C)C)c3nc3c4ccc([O-])cc4oc32)cc1 ZINC000096116206 568695836 /nfs/dbraw/zinc/69/58/36/568695836.db2.gz KEJLHWPQFUQRMH-UHFFFAOYSA-N -1 3 401.422 5.071 50 5 biogenic HKBAHM CC(C)n1ncc2c1nc1c3ccc([O-])cc3oc1c2-c1ccc2c(c1)OCCO2 ZINC000096116209 568695951 /nfs/dbraw/zinc/69/59/51/568695951.db2.gz POAGDNBNFJGVPD-UHFFFAOYSA-N -1 3 401.422 5.055 50 5 biogenic HKBAHM COc1cc(-c2c3c[nH]nc3nc3c4ccc([O-])cc4oc32)ccc1OCC(C)C ZINC000096222100 569068224 /nfs/dbraw/zinc/06/82/24/569068224.db2.gz PKCOKLCLGFXJSV-UHFFFAOYSA-N -1 3 403.438 5.273 50 5 biogenic HKBAHM COc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc(Br)c1[O-] ZINC000100439704 559135347 /nfs/dbraw/zinc/13/53/47/559135347.db2.gz WIURZNLQZLJERM-UHFFFAOYSA-N -1 3 420.306 6.020 50 5 HKBAHM [O-]c1cccc(N=c2oc3ccc4ccccc4c3cc2-c2nc3ccccc3s2)c1 ZINC000252628885 569311416 /nfs/dbraw/zinc/31/14/16/569311416.db2.gz TTXAUVPZPZXLDT-UHFFFAOYSA-N -1 3 420.493 6.801 50 5 HKBAHM