smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1c(-c2ccco2)nc2c1c1ccccc1c1ccccc21 ZINC000000052656 563514159 /nfs/dbraw/zinc/51/41/59/563514159.db2.gz MBCGASURZQROQM-UHFFFAOYSA-N 0 0 312.372 5.623 50 5 DKBARN Cc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc([N+](=O)[O-])cc1 ZINC000000055083 563515253 /nfs/dbraw/zinc/51/52/53/563515253.db2.gz KEGMYTPQUGDYED-UHFFFAOYSA-N 0 0 322.408 5.105 50 5 DKBARN O=[N+]([O-])/C=C/c1c2ccccc2[nH]c1-c1ccc2ccccc2c1 ZINC000000072440 563213252 /nfs/dbraw/zinc/21/32/52/563213252.db2.gz HFTNZWSUCMVIGY-VAWYXSNFSA-N 0 0 314.344 5.236 50 5 DKBARN O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000000077463 563520515 /nfs/dbraw/zinc/52/05/15/563520515.db2.gz SDEVFRSHCRPEJZ-UHFFFAOYSA-N 0 0 318.543 5.347 50 5 DKBARN Fc1ccc(-c2nc3c([nH]2)c2ccccc2c2ccccc32)cc1 ZINC000000078450 563523381 /nfs/dbraw/zinc/52/33/81/563523381.db2.gz YSKDKFKLIRCSKD-UHFFFAOYSA-N 0 0 312.347 5.675 50 5 DKBARN Cc1cccc(C)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000000090603 563527746 /nfs/dbraw/zinc/52/77/46/563527746.db2.gz ZMHHOFDDRUSSSG-UHFFFAOYSA-N 0 0 311.259 5.023 50 5 DKBARN CC(C)c1cc(Oc2ccc([N+](=O)[O-])cn2)cc(C(C)C)c1 ZINC000000092576 563527739 /nfs/dbraw/zinc/52/77/39/563527739.db2.gz NPRZUHOIQQWTQP-UHFFFAOYSA-N 0 0 300.358 5.029 50 5 DKBARN O=c1oc2cc3occ(-c4ccccc4)c3cc2c2ccccc12 ZINC000000095363 563886889 /nfs/dbraw/zinc/88/68/89/563886889.db2.gz UMXAXPNBOLWNDT-UHFFFAOYSA-N 0 0 312.324 5.359 50 5 biogenic DKBARN O=[N+]([O-])c1ccccc1SCc1csc2ccccc12 ZINC000000101260 563543515 /nfs/dbraw/zinc/54/35/15/563543515.db2.gz COULMMAQGISINS-UHFFFAOYSA-N 0 0 301.392 5.102 50 5 DKBARN O=[N+]([O-])c1ccc(SCc2csc3ccccc23)cc1 ZINC000000101262 563543520 /nfs/dbraw/zinc/54/35/20/563543520.db2.gz RDOCCJJLWVLHIK-UHFFFAOYSA-N 0 0 301.392 5.102 50 5 DKBARN O=[N+]([O-])c1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1 ZINC000000113808 563570341 /nfs/dbraw/zinc/57/03/41/563570341.db2.gz NQEQDDTTZLWISX-UHFFFAOYSA-N 0 0 316.769 5.039 50 5 DKBARN Cc1cc(SCc2ccc([N+](=O)[O-])cc2)c(C)cc1Cl ZINC000000120031 563571384 /nfs/dbraw/zinc/57/13/84/563571384.db2.gz BREIOKJNIUJVJG-UHFFFAOYSA-N 0 0 307.802 5.157 50 5 DKBARN O=[N+]([O-])c1ccc(CSc2ccc(Cl)cc2)c(Cl)c1 ZINC000000120167 563571526 /nfs/dbraw/zinc/57/15/26/563571526.db2.gz HDJSFRYICVCWLU-UHFFFAOYSA-N 0 0 314.193 5.194 50 5 DKBARN COc1ccccc1Nc1cc(C)nc2c3ccccc3ccc12 ZINC000000120885 563571710 /nfs/dbraw/zinc/57/17/10/563571710.db2.gz ZFRJSOYCKAZKSE-UHFFFAOYSA-N 0 0 314.388 5.449 50 5 DKBARN Cc1ccc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000000125328 563571562 /nfs/dbraw/zinc/57/15/62/563571562.db2.gz DWSRNTSRZZAYLY-UHFFFAOYSA-N 0 0 313.300 5.073 50 5 DKBARN O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2)c(C(F)(F)F)c1 ZINC000000133794 563572165 /nfs/dbraw/zinc/57/21/65/563572165.db2.gz OIZNELPPMYNXST-UHFFFAOYSA-N 0 0 317.650 5.059 50 5 DKBARN COc1ccc(Nc2cc(C)nc3c4ccccc4ccc23)cc1 ZINC000000136885 563571997 /nfs/dbraw/zinc/57/19/97/563571997.db2.gz NWQRKFXTZYRQRV-UHFFFAOYSA-N 0 0 314.388 5.449 50 5 DKBARN O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F ZINC000000150478 563573233 /nfs/dbraw/zinc/57/32/33/563573233.db2.gz VRVZMFYGGLZBQO-UHFFFAOYSA-N 0 0 317.650 5.059 50 5 DKBARN Cc1cc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c(C)c1Cl ZINC000000150554 331459631 /nfs/dbraw/zinc/45/96/31/331459631.db2.gz HDCLVGDBPIPIEF-UHFFFAOYSA-N 0 0 312.152 5.311 50 5 DKBARN Cc1ccc(Sc2cc(Cl)c(Cl)cc2[N+](=O)[O-])cc1 ZINC000000152626 563574104 /nfs/dbraw/zinc/57/41/04/563574104.db2.gz SRWOIDYSBQOPDU-UHFFFAOYSA-N 0 0 314.193 5.361 50 5 DKBARN O=[N+]([O-])c1cc(Cl)ccc1Oc1c(Cl)cccc1Cl ZINC000000166533 563574018 /nfs/dbraw/zinc/57/40/18/563574018.db2.gz JSYUNAXFOUQOKM-UHFFFAOYSA-N 0 0 318.543 5.347 50 5 DKBARN O=[N+]([O-])c1ccc(Oc2c(Cl)cccc2Cl)c(Cl)c1 ZINC000000166534 180712881 /nfs/dbraw/zinc/71/28/81/180712881.db2.gz YFYIFEQPUBAAJN-UHFFFAOYSA-N 0 0 318.543 5.347 50 5 DKBARN O=[N+]([O-])c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1 ZINC000000170250 563574473 /nfs/dbraw/zinc/57/44/73/563574473.db2.gz XQNAUQUKWRBODG-UHFFFAOYSA-N 0 0 318.543 5.347 50 5 in-vitro DKBARN O=[N+]([O-])c1ccc(Sc2nc3ccccc3s2)c(Cl)c1 ZINC000000174932 563574769 /nfs/dbraw/zinc/57/47/69/563574769.db2.gz LJAQVPHBTLUARD-UHFFFAOYSA-N 0 0 322.798 5.009 50 5 DKBARN O=[N+]([O-])c1ccc(Cl)cc1Sc1nc2ccccc2s1 ZINC000000179723 563574649 /nfs/dbraw/zinc/57/46/49/563574649.db2.gz FKAWEPWMMORCEJ-UHFFFAOYSA-N 0 0 322.798 5.009 50 5 DKBARN c1csc(-c2nc3c([nH]2)c2ccccc2c2ccccc32)c1 ZINC000000186861 563229128 /nfs/dbraw/zinc/22/91/28/563229128.db2.gz PHUKLCJWJNHMFU-UHFFFAOYSA-N 0 0 300.386 5.598 50 5 DKBARN Fc1cccc(-c2nc3c([nH]2)c2ccccc2c2ccccc32)c1 ZINC000000202628 563230259 /nfs/dbraw/zinc/23/02/59/563230259.db2.gz SCHGMVFPPDUTBM-UHFFFAOYSA-N 0 0 312.347 5.675 50 5 DKBARN Cc1ccc(Cn2c3ccccc3c3nc4ccccc4nc32)cc1 ZINC000000203313 563230145 /nfs/dbraw/zinc/23/01/45/563230145.db2.gz YVRYLXFBRABXQI-UHFFFAOYSA-N 0 0 323.399 5.094 50 5 DKBARN Cc1ccc2c(c1)c1nc3ccccc3nc1n2CCC(C)C ZINC000000205539 180725697 /nfs/dbraw/zinc/72/56/97/180725697.db2.gz BIGNYUSRAYJCBN-UHFFFAOYSA-N 0 0 303.409 5.092 50 5 DKBARN Cc1ccc2c(c1)c1nc3ccccc3nc1n2Cc1ccccc1 ZINC000000205540 563230156 /nfs/dbraw/zinc/23/01/56/563230156.db2.gz LVXPELXVRFOFKQ-UHFFFAOYSA-N 0 0 323.399 5.094 50 5 DKBARN c1coc(-c2nc3cc4ccccc4cc3nc2-c2ccco2)c1 ZINC000000206590 563578128 /nfs/dbraw/zinc/57/81/28/563578128.db2.gz MTWHFYCTTLPMIS-UHFFFAOYSA-N 0 0 312.328 5.303 50 5 DKBARN Fc1ccccc1-c1nc2c([nH]1)c1ccccc1c1ccccc21 ZINC000000226805 563579632 /nfs/dbraw/zinc/57/96/32/563579632.db2.gz XMTPPGKXTRWFNG-UHFFFAOYSA-N 0 0 312.347 5.675 50 5 DKBARN Oc1ccc(-c2nc3c([nH]2)c2ccccc2c2ccccc32)cc1 ZINC000000237657 563580359 /nfs/dbraw/zinc/58/03/59/563580359.db2.gz NUOFJBUSGFTERU-UHFFFAOYSA-N 0 0 310.356 5.242 50 5 DKBARN CCOc1ccc(Nc2nc3ccccc3c3ccccc32)cc1 ZINC000000274097 180745022 /nfs/dbraw/zinc/74/50/22/180745022.db2.gz XDSWVHOLXRDKMS-UHFFFAOYSA-N 0 0 314.388 5.530 50 5 DKBARN Cc1cc2c(ccc3ccccc32)nc1-c1cccc([N+](=O)[O-])c1 ZINC000000275226 563584131 /nfs/dbraw/zinc/58/41/31/563584131.db2.gz DVPFRRHSPZMKRO-UHFFFAOYSA-N 0 0 314.344 5.272 50 5 DKBARN c1n[nH]c2cc(NCc3c4ccccc4cc4ccccc43)ccc12 ZINC000000279500 563235380 /nfs/dbraw/zinc/23/53/80/563235380.db2.gz AJYKXJBEKVNZRF-UHFFFAOYSA-N 0 0 323.399 5.481 50 5 DKBARN c1[nH]nc2ccc(NCc3c4ccccc4cc4ccccc43)cc12 ZINC000000280179 563235320 /nfs/dbraw/zinc/23/53/20/563235320.db2.gz HYPVRIRNDOZGET-UHFFFAOYSA-N 0 0 323.399 5.481 50 5 DKBARN C/C(Cl)=C\Cc1c(C)nc2c3ccccc3ccc2c1Cl ZINC000000290586 563585324 /nfs/dbraw/zinc/58/53/24/563585324.db2.gz MJUUCSOSTLWTNG-YRNVUSSQSA-N 0 0 316.231 6.035 50 5 DKBARN Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C ZINC000000309854 563586896 /nfs/dbraw/zinc/58/68/96/563586896.db2.gz NRHJNGIINQWTFE-UHFFFAOYSA-N 0 0 311.259 5.023 50 5 DKBARN Clc1ccc2nc3c4ccccc4c4ccccc4c3nc2n1 ZINC000000343657 563242629 /nfs/dbraw/zinc/24/26/29/563242629.db2.gz PAQPLYYGEOOHGY-UHFFFAOYSA-N 0 0 315.763 5.138 50 5 DKBARN O=c1c(-c2ccccc2)c(Cl)oc2ccc3ccccc3c21 ZINC000000343851 563589597 /nfs/dbraw/zinc/58/95/97/563589597.db2.gz IMIOTIFNPKAQMD-UHFFFAOYSA-N 0 0 306.748 5.267 50 5 DKBARN Brc1ccc2nc3c(cc2c1)sc1ccccc13 ZINC000000349617 563243366 /nfs/dbraw/zinc/24/33/66/563243366.db2.gz QWBKNFBZRLPPPL-UHFFFAOYSA-N 0 0 314.207 5.365 50 5 DKBARN Cc1cc(Nc2ccccc2C)c2c(n1)c(C)cc(C)c2[N+](=O)[O-] ZINC000000349821 180763644 /nfs/dbraw/zinc/76/36/44/180763644.db2.gz BIYVQRNMYMILKT-UHFFFAOYSA-N 0 0 321.380 5.120 50 5 DKBARN Cc1cc(-c2ccc([N+](=O)[O-])cc2)nc2ccc3ccccc3c12 ZINC000000352598 563590024 /nfs/dbraw/zinc/59/00/24/563590024.db2.gz ZZIAADKTDVDIHT-UHFFFAOYSA-N 0 0 314.344 5.272 50 5 DKBARN O=c1c2ccccc2c2nc3ccccc3sc3cccc1c3-2 ZINC000000382920 563248067 /nfs/dbraw/zinc/24/80/67/563248067.db2.gz CGFAYYILDWUUQV-UHFFFAOYSA-N 0 0 313.381 5.068 50 5 DKBARN c1c(-c2ccccc2)nc2sc3c(ccc4ccccc34)n12 ZINC000000407409 563251627 /nfs/dbraw/zinc/25/16/27/563251627.db2.gz ZRSGCDXPJMEHPW-UHFFFAOYSA-N 0 0 300.386 5.369 50 5 DKBARN c1sc2nc3c(ccc4ccccc34)n2c1-c1ccccc1 ZINC000000408179 180778541 /nfs/dbraw/zinc/77/85/41/180778541.db2.gz OZYWNESBCKVTLH-UHFFFAOYSA-N 0 0 300.386 5.369 50 5 DKBARN Cc1cc(-c2ccccc2[N+](=O)[O-])nc2ccc3ccccc3c12 ZINC000000446202 563255603 /nfs/dbraw/zinc/25/56/03/563255603.db2.gz AHUGCKSBCLEXOP-UHFFFAOYSA-N 0 0 314.344 5.272 50 5 DKBARN Cn1c(-c2cccs2)nc2c1c1ccccc1c1ccccc21 ZINC000000450223 180794982 /nfs/dbraw/zinc/79/49/82/180794982.db2.gz WQHLKSNGFKDNFU-UHFFFAOYSA-N 0 0 314.413 5.608 50 5 DKBARN CC/C(=C/c1ccc(-c2cccc(Cl)c2Cl)o1)[N+](=O)[O-] ZINC000000467348 563259398 /nfs/dbraw/zinc/25/93/98/563259398.db2.gz IMRATJCROPBJSG-HJWRWDBZSA-N 0 0 312.152 5.281 50 5 DKBARN Cc1ccc(-c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000000471294 563624844 /nfs/dbraw/zinc/62/48/44/563624844.db2.gz CKFNDNTUPYKEEA-UHFFFAOYSA-N 0 0 319.360 5.149 50 5 DKBARN Cc1ccc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000000471737 563624391 /nfs/dbraw/zinc/62/43/91/563624391.db2.gz RRNWIEXMJLKCPG-UHFFFAOYSA-N 0 0 319.360 5.149 50 5 DKBARN O=[N+]([O-])c1ccc(COc2ccccc2C2CCCCC2)cc1 ZINC000000471914 563624796 /nfs/dbraw/zinc/62/47/96/563624796.db2.gz MWBJHWKBNSJYLU-UHFFFAOYSA-N 0 0 311.381 5.222 50 5 DKBARN O=[N+]([O-])c1cc(Cl)ccc1Sc1nc2ccccc2s1 ZINC000000480076 563636996 /nfs/dbraw/zinc/63/69/96/563636996.db2.gz BETCYKAMUDIKMX-UHFFFAOYSA-N 0 0 322.798 5.009 50 5 DKBARN Cc1c2occ(C(C)(C)C)c2cc2c3ccccc3c(=O)oc12 ZINC000000489191 180806455 /nfs/dbraw/zinc/80/64/55/180806455.db2.gz SORMBMFURSXPKY-UHFFFAOYSA-N 0 0 306.361 5.298 50 5 biogenic DKBARN CC1=CC(C)(C)n2cc(-c3ccc([N+](=O)[O-])cc3)c3cccc1c32 ZINC000000502189 563653471 /nfs/dbraw/zinc/65/34/71/563653471.db2.gz HZKFASCKQVPEEX-UHFFFAOYSA-N 0 0 318.376 5.369 50 5 DKBARN C[C@H]1CC(C)(C)n2cc(-c3ccc([N+](=O)[O-])cc3)c3cccc1c32 ZINC000000503583 331463460 /nfs/dbraw/zinc/46/34/60/331463460.db2.gz CDJZBNLNZJQXBJ-ZDUSSCGKSA-N 0 0 320.392 5.459 50 5 DKBARN C[C@@H]1CC(C)(C)n2cc(-c3ccc([N+](=O)[O-])cc3)c3cccc1c32 ZINC000000503584 331463471 /nfs/dbraw/zinc/46/34/71/331463471.db2.gz CDJZBNLNZJQXBJ-CYBMUJFWSA-N 0 0 320.392 5.459 50 5 DKBARN Cc1cccc2c3nc4ccccc4nc3n(CCC(C)C)c21 ZINC000000531029 563665217 /nfs/dbraw/zinc/66/52/17/563665217.db2.gz SVFXVCYYIARLEB-UHFFFAOYSA-N 0 0 303.409 5.092 50 5 DKBARN CC(C)CCn1c2ccc(Cl)cc2c2nc3ccccc3nc21 ZINC000000553000 563669842 /nfs/dbraw/zinc/66/98/42/563669842.db2.gz ADEZAHIVOYUECH-UHFFFAOYSA-N 0 0 323.827 5.437 50 5 DKBARN CC(C)Cn1c2ccc(Cl)cc2c2nc3ccccc3nc21 ZINC000000553021 563669777 /nfs/dbraw/zinc/66/97/77/563669777.db2.gz VNWVTAIKFAZHEC-UHFFFAOYSA-N 0 0 309.800 5.047 50 5 DKBARN O=[N+]([O-])c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1 ZINC000000610913 180827962 /nfs/dbraw/zinc/82/79/62/180827962.db2.gz AKQJUFWAKHZMIY-UHFFFAOYSA-N 0 0 318.543 5.347 50 5 DKBARN Oc1ccccc1-c1nc2ccc3ccccc3c2c2c1CCC2 ZINC000000970467 563273279 /nfs/dbraw/zinc/27/32/79/563273279.db2.gz GNYHUNIBPFXDEQ-UHFFFAOYSA-N 0 0 311.384 5.249 50 5 DKBARN c1ccc2c(c1)ccc1nc(-c3ccncc3)c3c(c12)CCCC3 ZINC000000970726 563448329 /nfs/dbraw/zinc/44/83/29/563448329.db2.gz TWPKELQANXDRKB-UHFFFAOYSA-N 0 0 310.400 5.329 50 5 DKBARN O=C(Nc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1 ZINC000000975012 563273351 /nfs/dbraw/zinc/27/33/51/563273351.db2.gz ZQAGHJWZWIVKGE-UHFFFAOYSA-N 0 0 321.379 5.836 50 5 DKBARN CC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000000992520 563786754 /nfs/dbraw/zinc/78/67/54/563786754.db2.gz FXYUNLWPJSJLLH-UHFFFAOYSA-N 0 0 305.761 5.338 50 5 DKBARN COC(=O)c1cc2ccc(C)cc2c2c3ccccc3ccc12 ZINC000001000269 563274059 /nfs/dbraw/zinc/27/40/59/563274059.db2.gz JSHRZHIFUYAVPH-UHFFFAOYSA-N 0 0 300.357 5.241 50 5 DKBARN Oc1cccc(-c2nc3ccc4ccccc4c3c3c2CCC3)c1 ZINC000001018032 563448005 /nfs/dbraw/zinc/44/80/05/563448005.db2.gz XVUVVFWKJOVPBV-UHFFFAOYSA-N 0 0 311.384 5.249 50 5 DKBARN Cc1ccccc1-c1nc2ccc3ccccc3c2c2c1CCC2 ZINC000001018049 563274426 /nfs/dbraw/zinc/27/44/26/563274426.db2.gz OMTFFBRERWXWQH-UHFFFAOYSA-N 0 0 309.412 5.852 50 5 DKBARN O=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(Cl)c1 ZINC000001038888 563787523 /nfs/dbraw/zinc/78/75/23/563787523.db2.gz TXJVEYALFAFVEN-UHFFFAOYSA-N 0 0 300.166 5.053 50 5 DKBARN O=c1c2cccc3cccc(sc4cccc5cccc1c54)c32 ZINC000001040983 180842062 /nfs/dbraw/zinc/84/20/62/180842062.db2.gz KWRPBZZNBAKJPA-UHFFFAOYSA-N 0 0 312.393 5.721 50 5 DKBARN O=[N+]([O-])c1cc(Cl)ccc1Sc1ccc(Cl)cc1 ZINC000001048631 563787592 /nfs/dbraw/zinc/78/75/92/563787592.db2.gz SNZZADCFCFJJBT-UHFFFAOYSA-N 0 0 300.166 5.053 50 5 DKBARN c1csc(-c2nc3ccc4ccccc4c3c3c2CCC3)c1 ZINC000001064871 331465415 /nfs/dbraw/zinc/46/54/15/331465415.db2.gz YXIMPXPABJHMMS-UHFFFAOYSA-N 0 0 301.414 5.605 50 5 DKBARN C[C@H]1CCc2c(c3c(ccc4ccccc43)nc2-c2cccnc2)C1 ZINC000001113936 568420498 /nfs/dbraw/zinc/42/04/98/568420498.db2.gz MUXDIZOLGQEANT-HNNXBMFYSA-N 0 0 324.427 5.575 50 5 DKBARN C[C@@H]1CCc2c(c3c(ccc4ccccc43)nc2-c2cccnc2)C1 ZINC000001113938 180847155 /nfs/dbraw/zinc/84/71/55/180847155.db2.gz MUXDIZOLGQEANT-OAHLLOKOSA-N 0 0 324.427 5.575 50 5 DKBARN Cc1ccccc1-c1nc2c([nH]1)c1ccccc1c1ccccc21 ZINC000001154495 180847907 /nfs/dbraw/zinc/84/79/07/180847907.db2.gz UWVQOVPKNIPJCA-UHFFFAOYSA-N 0 0 308.384 5.845 50 5 DKBARN c1ccc2c(c1)ccc1nc(-c3cccnc3)c3c(c12)CCCCC3 ZINC000001209369 563279247 /nfs/dbraw/zinc/27/92/47/563279247.db2.gz XJSIITCUCKCSCS-UHFFFAOYSA-N 0 0 324.427 5.719 50 5 DKBARN c1ccc2c(c1)ccc1nc(-c3ccncc3)c3c(c12)CCCCC3 ZINC000001209433 563279493 /nfs/dbraw/zinc/27/94/93/563279493.db2.gz APVZOUAROROABR-UHFFFAOYSA-N 0 0 324.427 5.719 50 5 DKBARN Oc1ccc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc1 ZINC000001232567 180850414 /nfs/dbraw/zinc/85/04/14/180850414.db2.gz SCJWUPXKUIGMMD-UHFFFAOYSA-N 0 0 311.384 5.249 50 5 DKBARN Cc1ccc2c(c1)N(Cc1ccc([N+](=O)[O-])cc1)C(C)(C)C=C2C ZINC000001234507 563807627 /nfs/dbraw/zinc/80/76/27/563807627.db2.gz YGAMTWUUJQSOKY-UHFFFAOYSA-N 0 0 322.408 5.105 50 5 DKBARN Cc1cc(-c2ccc3ccccc3n2)nc2ccc3ccccc3c12 ZINC000001269969 563810021 /nfs/dbraw/zinc/81/00/21/563810021.db2.gz WSKHVYBKXPFYQZ-UHFFFAOYSA-N 0 0 320.395 5.912 50 5 DKBARN O=[N+]([O-])c1cc(F)ccc1Oc1ccc(Cl)c2ccccc12 ZINC000001401277 563818191 /nfs/dbraw/zinc/81/81/91/563818191.db2.gz PRZHBSKGEYMBIY-UHFFFAOYSA-N 0 0 317.703 5.333 50 5 DKBARN O=[N+]([O-])c1ccc2c(c1)Oc1c(Cl)cc(Cl)cc1C=C2 ZINC000001421020 180864006 /nfs/dbraw/zinc/86/40/06/180864006.db2.gz VQUHMHSEBQMFCI-UHFFFAOYSA-N 0 0 308.120 5.178 50 5 DKBARN CC(=O)Oc1cc2c(C)c3ccccc3cc2c2ccccc12 ZINC000001557141 563484707 /nfs/dbraw/zinc/48/47/07/563484707.db2.gz OTVQILAVNDJSHG-UHFFFAOYSA-N 0 0 300.357 5.380 50 5 DKBARN c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34 ZINC000001580749 563286428 /nfs/dbraw/zinc/28/64/28/563286428.db2.gz JNTHRSHGARDABO-UHFFFAOYSA-N 0 0 302.376 6.890 50 5 in-man DKBARN c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61 ZINC000001580987 563875056 /nfs/dbraw/zinc/87/50/56/563875056.db2.gz VPUGDVKSAQVFFS-UHFFFAOYSA-N 0 0 300.360 6.919 50 5 in-vitro DKBARN c1ccc2c(c1)ccc1nc3c(nc12)-c1cccc2cccc-3c12 ZINC000001639582 563288872 /nfs/dbraw/zinc/28/88/72/563288872.db2.gz NQDUFWQZTFVEKQ-UHFFFAOYSA-N 0 0 304.352 5.584 50 5 DKBARN c1ccc2cc(-c3c4ccccc4cc4ccccc43)ccc2c1 ZINC000001654309 563895632 /nfs/dbraw/zinc/89/56/32/563895632.db2.gz MFDORGWIGJJZEQ-UHFFFAOYSA-N 0 0 304.392 6.813 50 5 DKBARN Brc1c2ccccc2cc2c3ccccc3ccc12 ZINC000001661488 180885403 /nfs/dbraw/zinc/88/54/03/180885403.db2.gz LGRNWCDRODWMOH-UHFFFAOYSA-N 0 0 307.190 5.909 50 5 DKBARN CC(=O)Oc1c2ccccc2c2ccc3cccc4ccc1c2c34 ZINC000001661493 563524089 /nfs/dbraw/zinc/52/40/89/563524089.db2.gz PSUANBYSDSSXCT-UHFFFAOYSA-N 0 0 310.352 5.663 50 5 DKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cccc(Cl)c1 ZINC000001689065 180888599 /nfs/dbraw/zinc/88/85/99/180888599.db2.gz NTCZHYYWEOLZQW-UHFFFAOYSA-N 0 0 317.650 5.059 50 5 DKBARN CCCCOc1ccc2nc3cc(Cl)ccc3c(Cl)c2n1 ZINC000001690206 563915646 /nfs/dbraw/zinc/91/56/46/563915646.db2.gz WWVCYITZVMBKKZ-UHFFFAOYSA-N 0 0 321.207 5.269 50 5 DKBARN O=[N+]([O-])c1ccccc1Oc1cc(Cl)c(Cl)cc1Cl ZINC000001707584 563866210 /nfs/dbraw/zinc/86/62/10/563866210.db2.gz JCXKLTSJTFQHCS-UHFFFAOYSA-N 0 0 318.543 5.347 50 5 DKBARN Clc1c(Cl)c(Cl)c2cc3ccccc3cc2c1Cl ZINC000001712261 180891126 /nfs/dbraw/zinc/89/11/26/180891126.db2.gz GGOFJXABVRZLJH-UHFFFAOYSA-N 0 0 316.014 6.607 50 5 DKBARN CCOc1cc2c(C)c3ccccc3c(C)c2c2ccccc12 ZINC000001722285 563592272 /nfs/dbraw/zinc/59/22/72/563592272.db2.gz UMBMXDZXEWVBME-UHFFFAOYSA-N 0 0 300.401 6.162 50 5 DKBARN O=[N+]([O-])c1ccc(/C=C/c2ccccc2)c(-c2ccccc2)c1 ZINC000002023146 563889476 /nfs/dbraw/zinc/88/94/76/563889476.db2.gz QIJQBCXFHPMLNW-VAWYXSNFSA-N 0 0 301.345 5.432 50 5 DKBARN Cc1cc2c(ccc3ccc4ccccc4c32)cc1Br ZINC000002023262 563297650 /nfs/dbraw/zinc/29/76/50/563297650.db2.gz KOAQDUVUTWZQLZ-UHFFFAOYSA-N 0 0 321.217 6.217 50 5 DKBARN Brc1ccc2ccc3ccc4ccccc4c3c2c1 ZINC000002023388 563298070 /nfs/dbraw/zinc/29/80/70/563298070.db2.gz QGFYLLMPQWHQLS-UHFFFAOYSA-N 0 0 307.190 5.909 50 5 DKBARN O=[N+]([O-])c1ccc(-c2ccc(/C=C/c3ccccc3)cc2)cc1 ZINC000002027525 180907051 /nfs/dbraw/zinc/90/70/51/180907051.db2.gz RLPAHGQVTXMMIR-VOTSOKGWSA-N 0 0 301.345 5.432 50 5 DKBARN Cc1ccccc1-c1nc2ccc3ccccc3c2c2c1CCCC2 ZINC000002057222 180908051 /nfs/dbraw/zinc/90/80/51/180908051.db2.gz ANUVQRYFJVGBQK-UHFFFAOYSA-N 0 0 323.439 6.242 50 5 DKBARN c1ccc(-c2cccc3c4ccccc4c4ccccc4c23)cc1 ZINC000002077509 180909467 /nfs/dbraw/zinc/90/94/67/180909467.db2.gz PCGQOYPJAJECND-UHFFFAOYSA-N 0 0 304.392 6.813 50 5 DKBARN c1ccc(-c2cc3c4ccccc4ccc3c3ccccc32)cc1 ZINC000002077559 563299642 /nfs/dbraw/zinc/29/96/42/563299642.db2.gz SFBPEOUOLOFOTJ-UHFFFAOYSA-N 0 0 304.392 6.813 50 5 DKBARN c1ccc(-c2cc3ccc4ccccc4c3c3ccccc23)cc1 ZINC000002077600 563299597 /nfs/dbraw/zinc/29/95/97/563299597.db2.gz RTRKFUCSTCKUEC-UHFFFAOYSA-N 0 0 304.392 6.813 50 5 DKBARN CCCCSc1nnc2c3ccccc3c3ccccc3c2n1 ZINC000002117914 180910974 /nfs/dbraw/zinc/91/09/74/180910974.db2.gz WZXIASUBLSIOAC-UHFFFAOYSA-N 0 0 319.433 5.223 50 5 DKBARN CCCSc1nc2ccccc2c2c3ccccc3sc21 ZINC000002125244 563914935 /nfs/dbraw/zinc/91/49/35/563914935.db2.gz WVVQVWBYQGICRB-UHFFFAOYSA-N 0 0 309.459 6.105 50 5 DKBARN CCCCCc1nc2ccc3ccccc3c2cc1CCCC ZINC000002132525 563915490 /nfs/dbraw/zinc/91/54/90/563915490.db2.gz AUFZRIJIGQUPDT-UHFFFAOYSA-N 0 0 305.465 6.463 50 5 biogenic DKBARN c1ccc(SCc2c3ccccc3cc3ccccc32)cc1 ZINC000002141609 563606013 /nfs/dbraw/zinc/60/60/13/563606013.db2.gz APUXJFWXFCFTFH-UHFFFAOYSA-N 0 0 300.426 6.285 50 5 DKBARN CCCCCCSCc1c2ccccc2cc2ccccc21 ZINC000002141611 563606225 /nfs/dbraw/zinc/60/62/25/563606225.db2.gz HWLBSIJIEUYHGZ-UHFFFAOYSA-N 0 0 308.490 6.807 50 5 DKBARN Cc1ccc(SCc2c3ccccc3cc3ccccc32)cc1 ZINC000002141612 180912405 /nfs/dbraw/zinc/91/24/05/180912405.db2.gz DBQPVDIRYGUUTM-UHFFFAOYSA-N 0 0 314.453 6.594 50 5 DKBARN Cc1c2ccccc2cc2c1cc(Br)c1ccccc12 ZINC000002143274 563606158 /nfs/dbraw/zinc/60/61/58/563606158.db2.gz MYGCBDBXUBMXLQ-UHFFFAOYSA-N 0 0 321.217 6.217 50 5 DKBARN Cc1cc(-c2ccc3ccccc3c2)nc2c1ccc1ccccc12 ZINC000002154909 563846726 /nfs/dbraw/zinc/84/67/26/563846726.db2.gz LDBYBWFHJBBIOD-UHFFFAOYSA-N 0 0 319.407 6.517 50 5 DKBARN c1ccc2c(c1)cc1ccc3c4ccccc4cc4ccc2c1c43 ZINC000002168369 563300923 /nfs/dbraw/zinc/30/09/23/563300923.db2.gz RXUSYFJGDZFVND-UHFFFAOYSA-N 0 0 302.376 6.890 50 5 in-vitro DKBARN c1ccc2c(c1)cc1c3ccccc3c3cccc4ccc2c1c43 ZINC000002168416 563875407 /nfs/dbraw/zinc/87/54/07/563875407.db2.gz KGHMWBNEMFNJFZ-UHFFFAOYSA-N 0 0 302.376 6.890 50 5 in-vitro DKBARN Clc1cccc(CCc2nc3ccccc3c3ccccc32)c1 ZINC000002172907 563847390 /nfs/dbraw/zinc/84/73/90/563847390.db2.gz SBQSXSRIEGIFAR-UHFFFAOYSA-N 0 0 317.819 5.827 50 5 DKBARN Clc1ccc2[nH]c3c(ccc4c5ccccc5sc43)c2c1 ZINC000002191332 563301647 /nfs/dbraw/zinc/30/16/47/563301647.db2.gz XEMDBDSYMPBTFM-UHFFFAOYSA-N 0 0 307.805 6.342 50 5 DKBARN CCCCCn1c2ccc(C)cc2c2nc3ccccc3nc21 ZINC000002201216 563917176 /nfs/dbraw/zinc/91/71/76/563917176.db2.gz JZNDYGXYVIPJSM-UHFFFAOYSA-N 0 0 303.409 5.236 50 5 DKBARN CCCCCCn1c2ccc(C)cc2c2nc3ccccc3nc21 ZINC000002201969 563917356 /nfs/dbraw/zinc/91/73/56/563917356.db2.gz VGZGSQGKTNPDQF-UHFFFAOYSA-N 0 0 317.436 5.626 50 5 DKBARN CCCCCn1c2ccc(Cl)cc2c2nc3ccccc3nc21 ZINC000002204855 563917334 /nfs/dbraw/zinc/91/73/34/563917334.db2.gz WRRBXKDCZCUXKA-UHFFFAOYSA-N 0 0 323.827 5.581 50 5 DKBARN CCCCn1c2ccc(Cl)cc2c2nc3ccccc3nc21 ZINC000002205450 563917436 /nfs/dbraw/zinc/91/74/36/563917436.db2.gz XEIHYJNTYFLPPS-UHFFFAOYSA-N 0 0 309.800 5.191 50 5 DKBARN CCCCO[C@@H](C)n1c2ccccc2c2cc([N+](=O)[O-])ccc21 ZINC000002290454 563925604 /nfs/dbraw/zinc/92/56/04/563925604.db2.gz PXDUADVWXDEAEE-ZDUSSCGKSA-N 0 0 312.369 5.038 50 5 DKBARN CCCCO[C@H](C)n1c2ccccc2c2cc([N+](=O)[O-])ccc21 ZINC000002290455 563925520 /nfs/dbraw/zinc/92/55/20/563925520.db2.gz PXDUADVWXDEAEE-CYBMUJFWSA-N 0 0 312.369 5.038 50 5 DKBARN Fc1ccc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc1 ZINC000002300312 563302120 /nfs/dbraw/zinc/30/21/20/563302120.db2.gz NYIKZYKCJKBXBP-UHFFFAOYSA-N 0 0 313.375 5.683 50 5 DKBARN Cc1cc(-c2ccc(Cl)cc2)nc2ccc3ccccc3c12 ZINC000002345231 563303158 /nfs/dbraw/zinc/30/31/58/563303158.db2.gz BMPKWUVZYRCUEW-UHFFFAOYSA-N 0 0 303.792 6.017 50 5 DKBARN c1ccc2cc3nc4c(nc3cc2c1)-c1cccc2cccc-4c12 ZINC000002371527 563302940 /nfs/dbraw/zinc/30/29/40/563302940.db2.gz YIDHVTLTSOFNMZ-UHFFFAOYSA-N 0 0 304.352 5.584 50 5 DKBARN CCCCCn1c2nc3ccccc3nc2c2cccc(C)c21 ZINC000002395914 563927850 /nfs/dbraw/zinc/92/78/50/563927850.db2.gz MUQLUQZTWGLEKG-UHFFFAOYSA-N 0 0 303.409 5.236 50 5 DKBARN CCCCCCn1c2nc3ccccc3nc2c2cccc(C)c21 ZINC000002427829 563928477 /nfs/dbraw/zinc/92/84/77/563928477.db2.gz NUUPNAIJAIYFMG-UHFFFAOYSA-N 0 0 317.436 5.626 50 5 DKBARN c1ccc2nc(-c3ccc4c(ccc5ccccc54)n3)ccc2c1 ZINC000002446917 180924091 /nfs/dbraw/zinc/92/40/91/180924091.db2.gz UONJACGAZLPGCQ-UHFFFAOYSA-N 0 0 306.368 5.603 50 5 DKBARN Cc1cc(-c2cccc([N+](=O)[O-])c2)nc2ccc3ccccc3c12 ZINC000002469411 180925891 /nfs/dbraw/zinc/92/58/91/180925891.db2.gz CBYWHZASTPETRR-UHFFFAOYSA-N 0 0 314.344 5.272 50 5 aggregator DKBARN O=[N+]([O-])c1ccc2sc(-c3nc4ccccc4s3)cc2c1 ZINC000002476007 563938088 /nfs/dbraw/zinc/93/80/88/563938088.db2.gz YQCYKUBETJBOCJ-UHFFFAOYSA-N 0 0 312.375 5.086 50 5 DKBARN c1ccc2cc3c(cc2c1)cc1ccc2cccc4ccc3c1c24 ZINC000002556844 563309225 /nfs/dbraw/zinc/30/92/25/563309225.db2.gz AXSJLZJXXUBRBS-UHFFFAOYSA-N 0 0 302.376 6.890 50 5 DKBARN c1ccc2c(c1)-c1cc3ccccc3c3cc4ccccc4c-2c13 ZINC000002558795 563309210 /nfs/dbraw/zinc/30/92/10/563309210.db2.gz JHOWUOKQHJHGMU-UHFFFAOYSA-N 0 0 302.376 6.794 50 5 in-vitro DKBARN O=[N+]([O-])c1c2ccc3ccccc3c2cc2ccc3ccccc3c21 ZINC000002558828 180935354 /nfs/dbraw/zinc/93/53/54/180935354.db2.gz ZZMDJBHMGFRFEK-UHFFFAOYSA-N 0 0 323.351 6.208 50 5 DKBARN O=[N+]([O-])c1ccc(Oc2ccc3oc4ccccc4c3c2)cc1 ZINC000002639942 180942990 /nfs/dbraw/zinc/94/29/90/180942990.db2.gz IZCCBYTVYUGIJR-UHFFFAOYSA-N 0 0 305.289 5.287 50 5 DKBARN O=[N+]([O-])c1ccccc1Oc1ccc2oc3ccccc3c2c1 ZINC000002639943 563939927 /nfs/dbraw/zinc/93/99/27/563939927.db2.gz PICNOPYSKMHMQK-UHFFFAOYSA-N 0 0 305.289 5.287 50 5 DKBARN CCCCCCn1c2ccccc2c2nc3ccccc3nc21 ZINC000002667992 563338475 /nfs/dbraw/zinc/33/84/75/563338475.db2.gz UTOQALZXHWYIDH-UHFFFAOYSA-N 0 0 303.409 5.318 50 5 DKBARN O=[N+]([O-])c1ccc(-c2ccc(-c3nc4ccccc4s3)o2)cc1 ZINC000002852335 563940946 /nfs/dbraw/zinc/94/09/46/563940946.db2.gz IBJGEORGOPZANI-UHFFFAOYSA-N 0 0 322.345 5.132 50 5 DKBARN Cc1cccc2c(C)cc(SCc3ccc([N+](=O)[O-])cc3)nc12 ZINC000002871974 563941059 /nfs/dbraw/zinc/94/10/59/563941059.db2.gz INCHKGOBCDKVKH-UHFFFAOYSA-N 0 0 324.405 5.052 50 5 DKBARN Fc1ccccc1-c1nc2ccc3ccccc3c2c2c1CCC2 ZINC000002963204 180972761 /nfs/dbraw/zinc/97/27/61/180972761.db2.gz VOHNEMNFZVFITA-UHFFFAOYSA-N 0 0 313.375 5.683 50 5 DKBARN CCCCCn1c2ccccc2c2nc3cc(F)ccc3nc21 ZINC000003027923 563941602 /nfs/dbraw/zinc/94/16/02/563941602.db2.gz IEOMKPUKWSNOOG-UHFFFAOYSA-N 0 0 307.372 5.067 50 5 DKBARN Cc1c(OC(C)(C)c2ccc([N+](=O)[O-])cc2)ccc2ccccc12 ZINC000003080645 190617128 /nfs/dbraw/zinc/61/71/28/190617128.db2.gz XLNWRKTUAZDOFR-UHFFFAOYSA-N 0 0 321.376 5.371 50 5 DKBARN Clc1cccc2cc3ccccc3c(Cc3ccccc3)c12 ZINC000003106381 563321857 /nfs/dbraw/zinc/32/18/57/563321857.db2.gz JRBAQNSYCHMRJU-UHFFFAOYSA-N 0 0 302.804 6.237 50 5 DKBARN Cc1c2ccccc2cc2ccc3c(Br)cccc3c12 ZINC000003122111 563322536 /nfs/dbraw/zinc/32/25/36/563322536.db2.gz ACMPHBFQHLWDEK-UHFFFAOYSA-N 0 0 321.217 6.217 50 5 DKBARN Cc1c(C)c(C)c2c(C)c3c(C)c(C)c(C)c(C)c3c(C)c2c1C ZINC000003122128 180982956 /nfs/dbraw/zinc/98/29/56/180982956.db2.gz PJPWHAXWJUGWMD-UHFFFAOYSA-N 0 0 318.504 7.077 50 5 DKBARN Clc1cccc2c(Cl)c3c(Cl)cccc3c(Cl)c12 ZINC000003123088 563915790 /nfs/dbraw/zinc/91/57/90/563915790.db2.gz YOGNSITWAIHLJK-UHFFFAOYSA-N 0 0 316.014 6.607 50 5 DKBARN CC(C)CCc1c2ccccc2c(-c2ccccc2)c2ccccc21 ZINC000003123094 180982646 /nfs/dbraw/zinc/98/26/46/180982646.db2.gz FXYFTWNFSNUDOO-UHFFFAOYSA-N 0 0 324.467 7.249 50 5 DKBARN O=C(c1c2ccccc2c2cc3ccccc3oc1-2)C(F)(F)F ZINC000003126150 563322285 /nfs/dbraw/zinc/32/22/85/563322285.db2.gz PZRKIIYCVDAVEA-UHFFFAOYSA-N 0 0 314.262 5.436 50 5 DKBARN CN1c2ccccc2N(C)c2c3ccccc3c3ccccc3c21 ZINC000003131024 563915827 /nfs/dbraw/zinc/91/58/27/563915827.db2.gz CPTLVAUSBLXAIQ-UHFFFAOYSA-N 0 0 310.400 5.842 50 5 DKBARN CCCCc1c2ccccc2c(-c2ccccc2)c2ccccc21 ZINC000003132851 180984471 /nfs/dbraw/zinc/98/44/71/180984471.db2.gz ZLLIIGLGQVNTGA-UHFFFAOYSA-N 0 0 310.440 7.003 50 5 DKBARN O=[N+]([O-])c1ccccc1Oc1c(Cl)cc(Cl)cc1Cl ZINC000003148900 563567827 /nfs/dbraw/zinc/56/78/27/563567827.db2.gz JWWFGBCNGCZSOJ-UHFFFAOYSA-N 0 0 318.543 5.347 50 5 DKBARN CCCCCCOc1ccc2cc3c(C)cc(=O)oc3cc2c1 ZINC000003149818 180986314 /nfs/dbraw/zinc/98/63/14/180986314.db2.gz FNVOUKZZTWYOMV-UHFFFAOYSA-N 0 0 310.393 5.214 50 5 DKBARN CC(C)Cc1c(Br)c2ccccc2c2ccccc21 ZINC000003159169 563641276 /nfs/dbraw/zinc/64/12/76/563641276.db2.gz SANZURPXJALTPD-UHFFFAOYSA-N 0 0 313.238 5.954 50 5 DKBARN CCCCc1c(Br)c2ccccc2c2ccccc21 ZINC000003159170 563640868 /nfs/dbraw/zinc/64/08/68/563640868.db2.gz YTTSZHZYUZCLSY-UHFFFAOYSA-N 0 0 313.238 6.098 50 5 DKBARN C(=C/c1ccc2ccc3cccc4ccc1c2c34)\c1ccccc1 ZINC000003167938 180988309 /nfs/dbraw/zinc/98/83/09/180988309.db2.gz QFCCZMLMZPLKAQ-MDZDMXLPSA-N 0 0 304.392 6.754 50 5 DKBARN Cn1c2cc3ccccc3c-2c(-c2ccccc2)c2ccccc21 ZINC000003335983 181007458 /nfs/dbraw/zinc/00/74/58/181007458.db2.gz CZSSTLCPBSSRTC-UHFFFAOYSA-N 0 0 307.396 6.103 50 5 DKBARN C[C@H]1CCc2c(c(-c3ccccc3)nc3ccc4ccccc4c32)C1 ZINC000003633812 181043106 /nfs/dbraw/zinc/04/31/06/181043106.db2.gz HVYQQNMRJAMEQW-INIZCTEOSA-N 0 0 323.439 6.180 50 5 DKBARN C[C@@H]1CCc2c(c(-c3ccccc3)nc3ccc4ccccc4c32)C1 ZINC000003633815 181042962 /nfs/dbraw/zinc/04/29/62/181042962.db2.gz HVYQQNMRJAMEQW-MRXNPFEDSA-N 0 0 323.439 6.180 50 5 DKBARN O=[N+]([O-])c1ccc(N(c2ccccc2)c2cccc(Cl)c2)cc1 ZINC000003878659 181051432 /nfs/dbraw/zinc/05/14/32/181051432.db2.gz PQKZAIDZGSOFCO-UHFFFAOYSA-N 0 0 324.767 5.718 50 5 DKBARN Cc1cc2c(cc1[N+](=O)[O-])-c1c(ssc1=S)C(C)(C)N2 ZINC000003894004 181053646 /nfs/dbraw/zinc/05/36/46/181053646.db2.gz VHZFRSOVRWWSDB-UHFFFAOYSA-N 0 0 324.452 5.083 50 5 DKBARN COc1ccc(/C=C/c2nc3ccccc3c3ccccc23)cc1 ZINC000004007491 563449617 /nfs/dbraw/zinc/44/96/17/563449617.db2.gz WBZMUJOLCYMKNZ-NTCAYCPXSA-N 0 0 311.384 5.567 50 5 DKBARN Cc1[nH]c2c(cc([N+](=O)[O-])cc2C23CC4CC(CC(C4)C2)C3)c1C ZINC000004065093 181068550 /nfs/dbraw/zinc/06/85/50/181068550.db2.gz CLLLVULNOMQCRB-UHFFFAOYSA-N 0 0 324.424 5.161 50 5 DKBARN CCOc1ccc(-c2cc(C)c3c(ccc4ccccc43)n2)cc1 ZINC000004115890 181075502 /nfs/dbraw/zinc/07/55/02/181075502.db2.gz BVGHMBJFXIOUHN-UHFFFAOYSA-N 0 0 313.400 5.762 50 5 DKBARN O=c1c2ccccc2sc2c(Cl)cc(Cl)c(Cl)c12 ZINC000004128065 181076811 /nfs/dbraw/zinc/07/68/11/181076811.db2.gz SPJJTQPPZQSFRU-UHFFFAOYSA-N 0 0 315.608 5.375 50 5 DKBARN C[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc21)c1ccccc1 ZINC000004158511 181079891 /nfs/dbraw/zinc/07/98/91/181079891.db2.gz USIQBZCKWWHMJB-AWEZNQCLSA-N 0 0 316.356 5.086 50 5 DKBARN C[C@@H](Oc1ccc2c(c1)oc(=O)c1ccccc21)c1ccccc1 ZINC000004158512 181079504 /nfs/dbraw/zinc/07/95/04/181079504.db2.gz USIQBZCKWWHMJB-CQSZACIVSA-N 0 0 316.356 5.086 50 5 DKBARN Cc1c(/C=C/c2ccccc2)nc2c(ccc3ccccc32)c1C ZINC000004182179 181082639 /nfs/dbraw/zinc/08/26/39/181082639.db2.gz FUZLRPDDFKNVRL-NTCAYCPXSA-N 0 0 309.412 6.175 50 5 DKBARN Cc1cc([N+](=O)[O-])ccc1NC1CCC(c2ccccc2)CC1 ZINC000004309373 181096129 /nfs/dbraw/zinc/09/61/29/181096129.db2.gz DDRPZLCTHFHYIA-UHFFFAOYSA-N 0 0 310.397 5.042 50 5 DKBARN CC(C)(C)c1ccc(CNc2cc(Cl)ccc2[N+](=O)[O-])cc1 ZINC000004512926 181118355 /nfs/dbraw/zinc/11/83/55/181118355.db2.gz DYTPNOSLKXGPGG-UHFFFAOYSA-N 0 0 318.804 5.158 50 5 DKBARN c1ccc2[nH]c(NCc3c4ccccc4cc4ccccc43)nc2c1 ZINC000004613349 181129822 /nfs/dbraw/zinc/12/98/22/181129822.db2.gz QSMXDVNPILOGTF-UHFFFAOYSA-N 0 0 323.399 5.481 50 5 DKBARN Clc1ccc2c(c1)nc1c3cccc4c3c(cc1c2Cl)CC4 ZINC000004671098 181134668 /nfs/dbraw/zinc/13/46/68/181134668.db2.gz JKIDIQNLDCNONQ-UHFFFAOYSA-N 0 0 324.210 5.947 50 5 DKBARN Cn1cc(-c2c3ccccc3nc3ccccc32)c2ccccc21 ZINC000004718575 181141838 /nfs/dbraw/zinc/14/18/38/181141838.db2.gz SIRABNIMZLVSGF-UHFFFAOYSA-N 0 0 308.384 5.547 50 5 DKBARN CCn1c2ccccc2c(=Nc2ccc(C)cc2)c2ccccc21 ZINC000004750906 181148540 /nfs/dbraw/zinc/14/85/40/181148540.db2.gz VSXAMNSIRGHYQV-UHFFFAOYSA-N 0 0 312.416 5.355 50 5 DKBARN O=[N+]([O-])c1ccccc1C=C(c1ccccc1)c1ccccc1 ZINC000004753653 181148464 /nfs/dbraw/zinc/14/84/64/181148464.db2.gz CYXPHYXHMRNEBZ-UHFFFAOYSA-N 0 0 301.345 5.184 50 5 DKBARN COC(=O)/C=C(/C)c1ccc2ccc3cccc4ccc1c2c34 ZINC000004776248 181151254 /nfs/dbraw/zinc/15/12/54/181151254.db2.gz SBWHQXBYKPPACH-SEYXRHQNSA-N 0 0 300.357 5.160 50 5 DKBARN O=[N+]([O-])c1cc(Cl)cc2c1-c1c(cc(Cl)cc1Cl)C2 ZINC000004796090 181153161 /nfs/dbraw/zinc/15/31/61/181153161.db2.gz HRIWEKZSCSQFNG-UHFFFAOYSA-N 0 0 314.555 5.126 50 5 DKBARN CCCCCCOc1ccc([N+](=O)[O-])cc1OCCCCCC ZINC000004831648 181158823 /nfs/dbraw/zinc/15/88/23/181158823.db2.gz VICCBFJYGOMECC-UHFFFAOYSA-N 0 0 323.433 5.513 50 5 DKBARN O=c1cc(CSC2CCCC2)c2c(ccc3ccccc32)o1 ZINC000004877126 181166938 /nfs/dbraw/zinc/16/69/38/181166938.db2.gz HXBRFWNESFNDTM-UHFFFAOYSA-N 0 0 310.418 5.122 50 5 DKBARN CC/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)[N+](=O)[O-] ZINC000004958049 181179630 /nfs/dbraw/zinc/17/96/30/181179630.db2.gz AIAIVKQGPIUROK-CSKARUKUSA-N 0 0 312.152 5.281 50 5 DKBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Nc1ccccc1Cl ZINC000004989978 181185813 /nfs/dbraw/zinc/18/58/13/181185813.db2.gz GVRMMEGDQYATKS-UHFFFAOYSA-N 0 0 316.666 5.011 50 5 DKBARN Cc1cc2c(c([N+](=O)[O-])c1)NC(C)(C)c1ssc(=S)c1-2 ZINC000005003279 181188900 /nfs/dbraw/zinc/18/89/00/181188900.db2.gz GVMOPZIRIUGAJQ-UHFFFAOYSA-N 0 0 324.452 5.083 50 5 DKBARN c1ccc2c(c1)ccc1nc(-c3cccnc3)c3c(c12)CCCC3 ZINC000005006292 181188845 /nfs/dbraw/zinc/18/88/45/181188845.db2.gz NYJSMVAQXFDPMU-UHFFFAOYSA-N 0 0 310.400 5.329 50 5 DKBARN O=[N+]([O-])c1c2cc(Cl)ccc2[nH]c1Nc1ccc(Cl)cc1 ZINC000005013126 563595561 /nfs/dbraw/zinc/59/55/61/563595561.db2.gz OUXNVULZYUSNIF-UHFFFAOYSA-N 0 0 322.151 5.127 50 5 DKBARN O=[N+]([O-])c1ccc(/C=C\c2ccccc2)c(-c2ccccc2)c1 ZINC000005037761 181194690 /nfs/dbraw/zinc/19/46/90/181194690.db2.gz QIJQBCXFHPMLNW-QXMHVHEDSA-N 0 0 301.345 5.432 50 5 DKBARN O=[N+]([O-])c1ccc2nc(-c3ccc(-c4ccccc4)cc3)oc2c1 ZINC000005059857 181198611 /nfs/dbraw/zinc/19/86/11/181198611.db2.gz FHWCMTXYJCPOQX-UHFFFAOYSA-N 0 0 316.316 5.070 50 5 DKBARN Cc1ccc(Nc2cc(C)nc3c(C)cc(C)c([N+](=O)[O-])c23)cc1 ZINC000005129245 181207254 /nfs/dbraw/zinc/20/72/54/181207254.db2.gz NFYPEIZLCDZOAW-UHFFFAOYSA-N 0 0 321.380 5.120 50 5 DKBARN Cc1cc(Nc2ccccc2C)c2c([N+](=O)[O-])cc(C)c(C)c2n1 ZINC000005129252 181207083 /nfs/dbraw/zinc/20/70/83/181207083.db2.gz AQGRTSQITSMVSZ-UHFFFAOYSA-N 0 0 321.380 5.120 50 5 DKBARN Cc1ccc(Nc2cc(C)nc3c(C)c(C)cc([N+](=O)[O-])c23)cc1 ZINC000005129255 181207182 /nfs/dbraw/zinc/20/71/82/181207182.db2.gz FFLORAFOCKZKJG-UHFFFAOYSA-N 0 0 321.380 5.120 50 5 DKBARN CSc1ccc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc1 ZINC000005155778 181211049 /nfs/dbraw/zinc/21/10/49/181211049.db2.gz XQHIBZNGRRSJRF-WEVVVXLNSA-N 0 0 322.389 5.035 50 5 DKBARN CSc1ccc(/C=C/c2ccc3c(cccc3[N+](=O)[O-])n2)cc1 ZINC000005156076 181210790 /nfs/dbraw/zinc/21/07/90/181210790.db2.gz DMCCFOGDGOGIIV-VMPITWQZSA-N 0 0 322.389 5.035 50 5 DKBARN CC(=O)c1ccc(N=c2c3ccccc3oc3ccccc32)cc1 ZINC000005229429 563623437 /nfs/dbraw/zinc/62/34/37/563623437.db2.gz NAPRLMKBGMJCKA-UHFFFAOYSA-N 0 0 313.356 5.021 50 5 DKBARN Cc1[nH]c2ccccc2c1-c1c2ccccc2nc2ccccc21 ZINC000005276903 181225890 /nfs/dbraw/zinc/22/58/90/181225890.db2.gz AYOPSHMBUPDBPU-UHFFFAOYSA-N 0 0 308.384 5.845 50 5 DKBARN CC(=O)Oc1cc2c3ccccc3n(C)c2c2cc(C)c(C)cc12 ZINC000005330649 563620153 /nfs/dbraw/zinc/62/01/53/563620153.db2.gz MMZVKVDHYIEVKJ-UHFFFAOYSA-N 0 0 317.388 5.027 50 5 DKBARN Cc1ccc(-c2csc(/C=C/c3ccccc3[N+](=O)[O-])n2)cc1 ZINC000005444360 181244288 /nfs/dbraw/zinc/24/42/88/181244288.db2.gz JXHORMPCDSDXGX-ZHACJKMWSA-N 0 0 322.389 5.197 50 5 DKBARN Cc1ccc(-c2nc3c(c4ccccc4c4ccccc34)n2C)o1 ZINC000005454289 181245517 /nfs/dbraw/zinc/24/55/17/181245517.db2.gz BKRKYLMPRKUSTO-UHFFFAOYSA-N 0 0 312.372 5.448 50 5 DKBARN CC(=O)O[C@@H](c1cc2ccccc2c2ccccc21)C(F)(F)F ZINC000005495592 181249949 /nfs/dbraw/zinc/24/99/49/181249949.db2.gz PSZZQTPOOJPSPS-KRWDZBQOSA-N 0 0 318.294 5.160 50 5 DKBARN CC(=O)O[C@H](c1cc2ccccc2c2ccccc21)C(F)(F)F ZINC000005495610 181250023 /nfs/dbraw/zinc/25/00/23/181250023.db2.gz PSZZQTPOOJPSPS-QGZVFWFLSA-N 0 0 318.294 5.160 50 5 DKBARN CCCCCCc1cc2c(cc1OCC)oc(=O)c1ccccc12 ZINC000005555149 181256430 /nfs/dbraw/zinc/25/64/30/181256430.db2.gz VRKWFFCZWWMJJT-UHFFFAOYSA-N 0 0 324.420 5.468 50 5 DKBARN CC(C)c1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)cc1 ZINC000005560324 181257517 /nfs/dbraw/zinc/25/75/17/181257517.db2.gz IHEZFKNLZAGIFS-BJMVGYQFSA-N 0 0 324.405 5.498 50 5 DKBARN O[C@H](c1ccc2ccc3cccc4ccc1c2c34)C(F)(F)F ZINC000005716748 181276150 /nfs/dbraw/zinc/27/61/50/181276150.db2.gz PZDGMZZJJGZQMI-QGZVFWFLSA-N 0 0 300.279 5.180 50 5 DKBARN Cc1cc(Nc2ccc(Cl)cc2)c2ccc3ccccc3c2n1 ZINC000005721949 181277233 /nfs/dbraw/zinc/27/72/33/181277233.db2.gz GYVADWYDAKHFPA-UHFFFAOYSA-N 0 0 318.807 6.093 50 5 DKBARN COc1c2ccc3ccccc3c2cc2ccc3ccccc3c21 ZINC000005732326 181278746 /nfs/dbraw/zinc/27/87/46/181278746.db2.gz SMRBKGWEKMAGHV-UHFFFAOYSA-N 0 0 308.380 6.308 50 5 DKBARN Cc1cc(C)c(Nc2nc3ccccc3c3ccccc32)c(C)c1 ZINC000005848264 181288979 /nfs/dbraw/zinc/28/89/79/181288979.db2.gz SIIOSTIPMWQFGW-UHFFFAOYSA-N 0 0 312.416 6.057 50 5 DKBARN O=[N+]([O-])c1cccc(-c2ccc(-c3nc4ccccc4s3)o2)c1 ZINC000005876816 181292519 /nfs/dbraw/zinc/29/25/19/181292519.db2.gz CKPDISQPBTUYSR-UHFFFAOYSA-N 0 0 322.345 5.132 50 5 DKBARN Cc1cc(C(C)(C)C)cc(C)c1COc1ccc([N+](=O)[O-])cc1 ZINC000006124273 181314836 /nfs/dbraw/zinc/31/48/36/181314836.db2.gz VWCJGQSFHSAVKF-UHFFFAOYSA-N 0 0 313.397 5.088 50 5 DKBARN COc1ccc2[nH]c3c(ccc4c5cc(Cl)ccc5[nH]c43)c2c1 ZINC000006182374 568418125 /nfs/dbraw/zinc/41/81/25/568418125.db2.gz WCLJEEUUKWIFMF-UHFFFAOYSA-N 0 0 320.779 5.618 50 5 DKBARN O=[N+]([O-])c1ccc(C(c2ccccc2)c2ccccc2)c(Cl)c1 ZINC000006252043 181322713 /nfs/dbraw/zinc/32/27/13/181322713.db2.gz KGWZPZPRVJARHU-UHFFFAOYSA-N 0 0 323.779 5.428 50 5 DKBARN CC(C)(C)c1cc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1 ZINC000006503616 181346478 /nfs/dbraw/zinc/34/64/78/181346478.db2.gz NUHRDZXLVDGWCH-UHFFFAOYSA-N 0 0 306.365 5.108 50 5 DKBARN O[C@@H](c1ccc2ccc3cccc4ccc1c2c34)C(F)(F)F ZINC000006528426 181349283 /nfs/dbraw/zinc/34/92/83/181349283.db2.gz PZDGMZZJJGZQMI-KRWDZBQOSA-N 0 0 300.279 5.180 50 5 DKBARN Cc1cc(Nc2cccc(Cl)c2)c2ccc3ccccc3c2n1 ZINC000006545663 181352490 /nfs/dbraw/zinc/35/24/90/181352490.db2.gz GVAOJKPYMWPKAM-UHFFFAOYSA-N 0 0 318.807 6.093 50 5 DKBARN c1ccc(CNc2ccc3c4[nH]c5ccccc5c4ccc3n2)cc1 ZINC000006811161 181393443 /nfs/dbraw/zinc/39/34/43/181393443.db2.gz DTSRHAMGTCQDPG-UHFFFAOYSA-N 0 0 323.399 5.481 50 5 DKBARN Clc1nc2ccc3ccccc3c2c2c3ccccc3sc21 ZINC000007078543 563902707 /nfs/dbraw/zinc/90/27/07/563902707.db2.gz HFUIJUPLEGWBEU-UHFFFAOYSA-N 0 0 319.816 6.409 50 5 DKBARN Oc1ccc2c(c1)oc1c2nc2ccccc2c1-c1ccccc1 ZINC000007719359 563918017 /nfs/dbraw/zinc/91/80/17/563918017.db2.gz SCLAWFINDWXMKA-UHFFFAOYSA-N 0 0 311.340 5.507 50 5 DKBARN Cc1ccc2ccc3ccc4cccc(-c5ccccc5)c4c3c2c1 ZINC000008383932 190631776 /nfs/dbraw/zinc/63/17/76/190631776.db2.gz CDTGBPQEKGTURH-UHFFFAOYSA-N 0 0 318.419 7.122 50 5 DKBARN C/C(Cl)=C/Cc1c(C)nc2c3ccccc3ccc2c1Cl ZINC000013602376 563909869 /nfs/dbraw/zinc/90/98/69/563909869.db2.gz MJUUCSOSTLWTNG-XFFZJAGNSA-N 0 0 316.231 6.035 50 5 DKBARN Clc1ccc(-c2onc3ccc4c5ccccc5oc4c32)cc1 ZINC000020060081 182184515 /nfs/dbraw/zinc/18/45/15/182184515.db2.gz IRCTXOHQSGHXEA-UHFFFAOYSA-N 0 0 319.747 6.048 50 5 DKBARN O=[N+]([O-])c1cc(-c2csc(-c3ccccc3)n2)ccc1Cl ZINC000025043034 182399798 /nfs/dbraw/zinc/39/97/98/182399798.db2.gz QUKROBQZKAYUEY-UHFFFAOYSA-N 0 0 316.769 5.039 50 5 DKBARN O=[N+]([O-])c1cc(-c2csc(-c3cccs3)n2)ccc1Cl ZINC000025043054 182399406 /nfs/dbraw/zinc/39/94/06/182399406.db2.gz JTAUCVHELYHPPD-UHFFFAOYSA-N 0 0 322.798 5.100 50 5 DKBARN O=[N+]([O-])c1cc(-c2csc(-c3ccsc3)n2)ccc1Cl ZINC000025043061 182399880 /nfs/dbraw/zinc/39/98/80/182399880.db2.gz RAYYYJLLFYOGON-UHFFFAOYSA-N 0 0 322.798 5.100 50 5 DKBARN Cc1ccsc1-c1nc(-c2ccc(C)c([N+](=O)[O-])c2)cs1 ZINC000028334365 182521247 /nfs/dbraw/zinc/52/12/47/182521247.db2.gz NCCRVIHZBSBZCP-UHFFFAOYSA-N 0 0 316.407 5.064 50 5 DKBARN O=c1c(Cc2ccccc2)c(Cl)oc2ccc3ccccc3c12 ZINC000033405154 563566070 /nfs/dbraw/zinc/56/60/70/563566070.db2.gz HJWBMCRXDPWEGB-UHFFFAOYSA-N 0 0 320.775 5.190 50 5 DKBARN O=c1[nH]c2ccccc2c2c1sc1sc3ccccc3c12 ZINC000034161662 563621627 /nfs/dbraw/zinc/62/16/27/563621627.db2.gz PBYGSKNQIRCLJT-UHFFFAOYSA-N 0 0 307.399 5.111 50 5 DKBARN O=c1[nH]c2c(ccc3ccccc32)c2c3ccccc3sc21 ZINC000036430776 568418952 /nfs/dbraw/zinc/41/89/52/568418952.db2.gz YZVXATSVFANKGL-UHFFFAOYSA-N 0 0 301.370 5.049 50 5 DKBARN C[C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1 ZINC000041107657 183166207 /nfs/dbraw/zinc/16/62/07/183166207.db2.gz AVBIFYDFBKUEQA-JTQLQIEISA-N 0 0 316.407 5.058 50 5 DKBARN C[C@@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1 ZINC000041107659 183166125 /nfs/dbraw/zinc/16/61/25/183166125.db2.gz AVBIFYDFBKUEQA-SNVBAGLBSA-N 0 0 316.407 5.058 50 5 DKBARN COc1ccc2c(c1)cc1c3ccccc3ccc1c2OC(C)=O ZINC000043199373 563848120 /nfs/dbraw/zinc/84/81/20/563848120.db2.gz CFOTZAPJOCCWGB-UHFFFAOYSA-N 0 0 316.356 5.080 50 5 DKBARN CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4ccc(c1)c2c34 ZINC000049625273 183748609 /nfs/dbraw/zinc/74/86/09/183748609.db2.gz SKZSSCAGJZEXEA-UHFFFAOYSA-N 0 0 314.472 7.179 50 5 DKBARN Brc1ccc2c3ccccc3c3ccccc3c2c1 ZINC000066340201 568413309 /nfs/dbraw/zinc/41/33/09/568413309.db2.gz GEDOYYDMCZUHNW-UHFFFAOYSA-N 0 0 307.190 5.909 50 5 DKBARN O=[N+]([O-])c1ccc2nc(-c3ccco3)cc(-c3ccccc3)c2c1 ZINC000069701179 563954106 /nfs/dbraw/zinc/95/41/06/563954106.db2.gz PXORUCDKQUPPKX-UHFFFAOYSA-N 0 0 316.316 5.070 50 5 DKBARN c1cc2ccc(ccc3ccc(ccc4ccc1cc4)cc3)cc2 ZINC000071782860 563501351 /nfs/dbraw/zinc/50/13/51/563501351.db2.gz WZNVKQUTXXVJJQ-UHFFFAOYSA-N 0 0 306.408 6.833 50 5 DKBARN Cc1cc([N+](=O)[O-])cc2nc(-c3ccc(C(C)(C)C)cc3)oc21 ZINC000073639258 191335199 /nfs/dbraw/zinc/33/51/99/191335199.db2.gz FCYJEZXIERJUSB-UHFFFAOYSA-N 0 0 310.353 5.009 50 5 DKBARN O=c1c2ccccc2sc2c3ccccc3c3ccccc3c12 ZINC000075250765 563861701 /nfs/dbraw/zinc/86/17/01/563861701.db2.gz GELJBZZUMGJCTI-UHFFFAOYSA-N 0 0 312.393 5.721 50 5 DKBARN Fc1cccc2sc3c(c21)c1c(F)ccc(F)c1nc3Cl ZINC000075286437 563862876 /nfs/dbraw/zinc/86/28/76/563862876.db2.gz FAXXZOPSBQLPEH-UHFFFAOYSA-N 0 0 323.726 5.673 50 5 DKBARN CCCCOc1c2ccccc2c(OCCCC)c2ccccc21 ZINC000077051484 185078927 /nfs/dbraw/zinc/07/89/27/185078927.db2.gz KSMGAOMUPSQGTB-UHFFFAOYSA-N 0 0 322.448 6.351 50 5 DKBARN Brc1cccc2c1ccc1cc3ccccc3cc12 ZINC000081946234 192346269 /nfs/dbraw/zinc/34/62/69/192346269.db2.gz ILVKEMDEUCXCAB-UHFFFAOYSA-N 0 0 307.190 5.909 50 5 DKBARN Brc1cccc2c1ccc1c3ccccc3ccc21 ZINC000085221313 563520565 /nfs/dbraw/zinc/52/05/65/563520565.db2.gz XTEJECVXNAQIDF-UHFFFAOYSA-N 0 0 307.190 5.909 50 5 DKBARN CC(C)c1ccc(CN(C)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000089893395 563911951 /nfs/dbraw/zinc/91/19/51/563911951.db2.gz KFJKXNHHVPJMHD-UHFFFAOYSA-N 0 0 318.804 5.008 50 5 DKBARN O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccccc2)cc1 ZINC000091689933 193091164 /nfs/dbraw/zinc/09/11/64/193091164.db2.gz UUPIKHFEQCQMCV-UHFFFAOYSA-N 0 0 323.779 5.126 50 5 DKBARN Cc1c2oc3c(nc4c(cnn4C(C)C)c3C(C)C)c2ccc1O ZINC000096114826 193545032 /nfs/dbraw/zinc/54/50/32/193545032.db2.gz YETIKHUXLYHGNC-UHFFFAOYSA-N 0 0 323.396 5.049 50 5 biogenic DKBARN CC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[O-])c(C(C)(C)C)c1N ZINC000096316047 193613127 /nfs/dbraw/zinc/61/31/27/193613127.db2.gz BVEKIKMJMRGPOF-UHFFFAOYSA-N 0 0 306.450 5.070 50 5 DKBARN O=[N+]([O-])c1cccc(-c2csc(-c3ccccc3Cl)n2)c1 ZINC000096584294 563937671 /nfs/dbraw/zinc/93/76/71/563937671.db2.gz XQLGUAQDWRMXPQ-UHFFFAOYSA-N 0 0 316.769 5.039 50 5 DKBARN C(=C\c1ccc2ccc3cccc4ccc1c2c34)\c1ccccc1 ZINC000096834868 185389139 /nfs/dbraw/zinc/38/91/39/185389139.db2.gz QFCCZMLMZPLKAQ-KTKRTIGZSA-N 0 0 304.392 6.754 50 5 DKBARN Cc1ccc(NC=Cc2ccc3ccccc3c2[N+](=O)[O-])cc1 ZINC000100142806 563565991 /nfs/dbraw/zinc/56/59/91/563565991.db2.gz ZXTMETSBKZRXSV-OUKQBFOZSA-N 0 0 304.349 5.139 50 5 DKBARN O=[N+]([O-])c1ccc(-c2nc(C3CCC(F)(F)CC3)cs2)cc1 ZINC000225451828 563755809 /nfs/dbraw/zinc/75/58/09/563755809.db2.gz WHSDTEPDVXMHMB-UHFFFAOYSA-N 0 0 324.352 5.011 50 5 DKBARN