smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccccc1)Nc1cc([N+](=O)[O-])ccc1O ZINC000013559606 372032262 /nfs/dbraw/zinc/03/22/62/372032262.db2.gz MHNNUSRLYWTBJF-UHFFFAOYSA-N 0 2 273.248 2.944 10 5 in-vivo CFBELN O=[N+]([O-])c1ccc(O)c(C(F)(F)F)c1OC(F)F ZINC000575666000 382782345 /nfs/dbraw/zinc/78/23/45/382782345.db2.gz HOKLNOXNVMJSAT-UHFFFAOYSA-N 0 2 273.113 2.921 10 5 CFBELN O=[N+]([O-])c1cc(Br)c(O)c(OC(F)F)c1 ZINC000575688368 382788631 /nfs/dbraw/zinc/78/86/31/382788631.db2.gz YQTYYNUQJGHCJB-UHFFFAOYSA-N 0 2 284.012 2.664 10 5 CFBELN CSc1cc(O)c(Br)cc1[N+](=O)[O-] ZINC000575690776 382789121 /nfs/dbraw/zinc/78/91/21/382789121.db2.gz AVNRDYMYZDUJRT-UHFFFAOYSA-N 0 2 264.100 2.785 10 5 CFBELN C[C@@H]1CCC[C@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000230175736 524415734 /nfs/dbraw/zinc/41/57/34/524415734.db2.gz OLDQGKKLSZLZBB-PSASIEDQSA-N 0 2 264.281 2.675 10 5 CFBELN CC(C)(C)OC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000034513816 372509897 /nfs/dbraw/zinc/50/98/97/372509897.db2.gz TWJCVEKSVWGZTR-UHFFFAOYSA-N 0 2 254.242 2.647 10 5 CFBELN O=[N+]([O-])c1cc(OC(F)F)cc(C(F)F)c1O ZINC000575663232 382781922 /nfs/dbraw/zinc/78/19/22/382781922.db2.gz UQEBXGXSZDPXMQ-UHFFFAOYSA-N 0 2 255.123 2.839 10 5 CFBELN O=[N+]([O-])c1cc(OC(F)F)c(O)cc1Br ZINC000575684671 382787445 /nfs/dbraw/zinc/78/74/45/382787445.db2.gz HLLUKDDMNZBSEG-UHFFFAOYSA-N 0 2 284.012 2.664 10 5 CFBELN O=[N+]([O-])c1cc(Br)cc(O)c1Br ZINC000575695901 382789830 /nfs/dbraw/zinc/78/98/30/382789830.db2.gz ZLLYWLZJDMBDHH-UHFFFAOYSA-N 0 2 296.902 2.825 10 5 CFBELN Cc1ccnc(Nc2ncnc(OC(C)C)c2[N+](=O)[O-])c1 ZINC000040588309 174346097 /nfs/dbraw/zinc/34/60/97/174346097.db2.gz OGYOPXOCPHDTGY-UHFFFAOYSA-N 0 2 289.295 2.619 10 5 CFBELN C[C@@H]1CCC[C@@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000230175724 524321819 /nfs/dbraw/zinc/32/18/19/524321819.db2.gz OLDQGKKLSZLZBB-SCZZXKLOSA-N 0 2 264.281 2.675 10 5 CFBELN C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)c1cccs1 ZINC000184988990 381507483 /nfs/dbraw/zinc/50/74/83/381507483.db2.gz MTAGTDCLKSSAIU-QMMMGPOBSA-N 0 2 292.316 2.853 10 5 CFBELN O=[N+]([O-])c1c(O)cc(OC(F)F)cc1Br ZINC000575684126 382787141 /nfs/dbraw/zinc/78/71/41/382787141.db2.gz DMYPPPJGAWSWJD-UHFFFAOYSA-N 0 2 284.012 2.664 10 5 CFBELN O=[N+]([O-])c1cc(O)cc(Cl)c1Br ZINC000575677905 382784868 /nfs/dbraw/zinc/78/48/68/382784868.db2.gz NGWXLFIVNZVEBT-UHFFFAOYSA-N 0 2 252.451 2.716 10 5 CFBELN CSc1cc([N+](=O)[O-])cc(O)c1Br ZINC000575692547 382789575 /nfs/dbraw/zinc/78/95/75/382789575.db2.gz YONOJPZNQMCZNJ-UHFFFAOYSA-N 0 2 264.100 2.785 10 5 CFBELN O=[N+]([O-])c1cc2sc(Br)nc2c(O)c1 ZINC000096320674 347701228 /nfs/dbraw/zinc/70/12/28/347701228.db2.gz NWPUDFPUEOUTAY-UHFFFAOYSA-N 0 2 275.083 2.673 10 5 CFBELN O=[N+]([O-])c1cc(Br)c2c(c1O)CCC2 ZINC000616579099 352373570 /nfs/dbraw/zinc/37/35/70/352373570.db2.gz ASNMNODVCSRANU-UHFFFAOYSA-N 0 2 258.071 2.552 10 5 CFBELN Cc1ccc([C@H](C)NC(=O)c2ccc([N+](=O)[O-])cc2O)o1 ZINC000184655127 381454786 /nfs/dbraw/zinc/45/47/86/381454786.db2.gz MRELOMYEXUMSJZ-VIFPVBQESA-N 0 2 290.275 2.693 10 5 CFBELN O=[N+]([O-])c1c(Cl)c(O)ccc1Br ZINC000575678614 382785275 /nfs/dbraw/zinc/78/52/75/382785275.db2.gz QXZREASLQWGMCF-UHFFFAOYSA-N 0 2 252.451 2.716 10 5 CFBELN O=[N+]([O-])c1cc(Br)cc(OC(F)F)c1O ZINC000575685280 382787545 /nfs/dbraw/zinc/78/75/45/382787545.db2.gz KKAFVFWOBMHTFC-UHFFFAOYSA-N 0 2 284.012 2.664 10 5 CFBELN O=C(Nc1ccccc1)Nc1cccc([N+](=O)[O-])c1O ZINC000013559605 372031760 /nfs/dbraw/zinc/03/17/60/372031760.db2.gz DZLCFOMBBDNYIQ-UHFFFAOYSA-N 0 2 273.248 2.944 10 5 in-vivo CFBELN O=[N+]([O-])c1cc(OC(F)F)c(O)c(C(F)(F)F)c1 ZINC000575667385 382782795 /nfs/dbraw/zinc/78/27/95/382782795.db2.gz PWEKEVVFJGJRIB-UHFFFAOYSA-N 0 2 273.113 2.921 10 5 CFBELN O=[N+]([O-])c1c(O)cc(OC(F)(F)F)cc1OC(F)F ZINC000575668909 382783121 /nfs/dbraw/zinc/78/31/21/382783121.db2.gz VSLMISRPUNICPM-UHFFFAOYSA-N 0 2 289.112 2.800 10 5 CFBELN O=[N+]([O-])c1c(O)ccc(Br)c1OC(F)F ZINC000575688367 382788466 /nfs/dbraw/zinc/78/84/66/382788466.db2.gz YQCVMYVURFWHTQ-UHFFFAOYSA-N 0 2 284.012 2.664 10 5 CFBELN CSc1c(O)ccc([N+](=O)[O-])c1Br ZINC000575692033 382788947 /nfs/dbraw/zinc/78/89/47/382788947.db2.gz SNWDYQDJSLLHJQ-UHFFFAOYSA-N 0 2 264.100 2.785 10 5 CFBELN O=[N+]([O-])c1cc(O)c(Br)c(Br)c1 ZINC000575695110 382789327 /nfs/dbraw/zinc/78/93/27/382789327.db2.gz PUWMUONRBULSRJ-UHFFFAOYSA-N 0 2 296.902 2.825 10 5 CFBELN CC(C)c1ccc(Oc2ncnc(NN)c2[N+](=O)[O-])cc1 ZINC000040611029 174353808 /nfs/dbraw/zinc/35/38/08/174353808.db2.gz IJXCVBIXCVYTOO-UHFFFAOYSA-N 0 2 289.295 2.586 10 5 CFBELN O=C(Cc1ccccc1)c1cc([N+](=O)[O-])ccc1O ZINC000098179946 375608853 /nfs/dbraw/zinc/60/88/53/375608853.db2.gz VDHZXCWZEMXVCV-UHFFFAOYSA-N 0 2 257.245 2.726 10 5 CFBELN C[C@H]1CCC[C@@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000230175730 524156943 /nfs/dbraw/zinc/15/69/43/524156943.db2.gz OLDQGKKLSZLZBB-WPRPVWTQSA-N 0 2 264.281 2.675 10 5 CFBELN COc1ccc(OC)c(-c2cc([N+](=O)[O-])ccc2O)c1 ZINC000196187402 348147747 /nfs/dbraw/zinc/14/77/47/348147747.db2.gz QRDNLPVYFLAMRB-UHFFFAOYSA-N 0 2 275.260 2.985 10 5 CFBELN Cc1ccc([C@@H](C)NC(=O)c2ccc([N+](=O)[O-])cc2O)o1 ZINC000184655107 381453529 /nfs/dbraw/zinc/45/35/29/381453529.db2.gz MRELOMYEXUMSJZ-SECBINFHSA-N 0 2 290.275 2.693 10 5 CFBELN O=[N+]([O-])c1c(Cl)ccc(O)c1Br ZINC000575677791 382784928 /nfs/dbraw/zinc/78/49/28/382784928.db2.gz LBZYXUIESSUOGV-UHFFFAOYSA-N 0 2 252.451 2.716 10 5 CFBELN O=[N+]([O-])c1c(Cl)cc(O)cc1Br ZINC000575678546 382784934 /nfs/dbraw/zinc/78/49/34/382784934.db2.gz PWMNKFRLYQOSKV-UHFFFAOYSA-N 0 2 252.451 2.716 10 5 CFBELN O=[N+]([O-])c1c(O)c(OC(F)F)ccc1Br ZINC000575684417 382787518 /nfs/dbraw/zinc/78/75/18/382787518.db2.gz GNLZLCJYTLKSIG-UHFFFAOYSA-N 0 2 284.012 2.664 10 5 CFBELN Cc1cccc(Nc2ncnc(OC(C)C)c2[N+](=O)[O-])n1 ZINC000040584797 174345572 /nfs/dbraw/zinc/34/55/72/174345572.db2.gz BMPOHNOJTPGPRR-UHFFFAOYSA-N 0 2 289.295 2.619 10 5 CFBELN O=C([O-])c1[nH+]c(-c2cccc([N+](=O)[O-])c2)c2ccccn21 ZINC000536958408 330383835 /nfs/dbraw/zinc/38/38/35/330383835.db2.gz KBGWKFIONYZREX-UHFFFAOYSA-N 0 2 283.243 2.608 10 5 CFBELN CC(C)n1c[nH+]cc1-c1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000725245535 539559889 /nfs/dbraw/zinc/55/98/89/539559889.db2.gz JWQLLLDBBXQICJ-UHFFFAOYSA-N 0 2 275.264 2.737 10 5 CFBELN Cc1ccc([C@H](C)NC(=O)c2ccc([N+](=O)[O-])c(O)c2)o1 ZINC000023306832 372258333 /nfs/dbraw/zinc/25/83/33/372258333.db2.gz CCHCWBQZVLEXAK-VIFPVBQESA-N 0 2 290.275 2.693 10 5 CFBELN O=[N+]([O-])c1ccc(C(F)(F)F)c(OC(F)F)c1O ZINC000575667242 382782744 /nfs/dbraw/zinc/78/27/44/382782744.db2.gz OXSKATRWEUWCIQ-UHFFFAOYSA-N 0 2 273.113 2.921 10 5 CFBELN O=[N+]([O-])c1c(O)ccc(OC(F)F)c1C(F)(F)F ZINC000575667088 382782871 /nfs/dbraw/zinc/78/28/71/382782871.db2.gz NYZUEMRJDABEHM-UHFFFAOYSA-N 0 2 273.113 2.921 10 5 CFBELN O=[N+]([O-])c1c(O)cc(C(F)F)cc1OC(F)F ZINC000575663170 382781908 /nfs/dbraw/zinc/78/19/08/382781908.db2.gz RCCYTIMSOHALRF-UHFFFAOYSA-N 0 2 255.123 2.839 10 5 CFBELN O=[N+]([O-])c1cc(OC(F)F)cc(O)c1C(F)(F)F ZINC000575666087 382782365 /nfs/dbraw/zinc/78/23/65/382782365.db2.gz IDDTXFHJUBZKTR-UHFFFAOYSA-N 0 2 273.113 2.921 10 5 CFBELN O=[N+]([O-])c1ccc(Br)c(OC(F)F)c1O ZINC000575687397 382788127 /nfs/dbraw/zinc/78/81/27/382788127.db2.gz UMJBSEKNLOSKQM-UHFFFAOYSA-N 0 2 284.012 2.664 10 5 CFBELN O=[N+]([O-])c1cc(Br)c(OC(F)F)cc1O ZINC000575688339 382788555 /nfs/dbraw/zinc/78/85/55/382788555.db2.gz XQPXGBBHYTVOTB-UHFFFAOYSA-N 0 2 284.012 2.664 10 5 CFBELN CCCNc1ncnc(NNc2ccccc2)c1[N+](=O)[O-] ZINC000040596831 174349346 /nfs/dbraw/zinc/34/93/46/174349346.db2.gz DVWGCEOXUXZJED-UHFFFAOYSA-N 0 2 288.311 2.646 10 5 CFBELN O=[N+]([O-])c1c(O)cc(OC(F)F)cc1OC(F)(F)F ZINC000575669088 382783115 /nfs/dbraw/zinc/78/31/15/382783115.db2.gz YHJQZZYAJDLQBI-UHFFFAOYSA-N 0 2 289.112 2.800 10 5 CFBELN CCOc1ncnc(Nc2cccnc2Cl)c1[N+](=O)[O-] ZINC000040659633 174366018 /nfs/dbraw/zinc/36/60/18/174366018.db2.gz DQYBJXSOFDPZTI-UHFFFAOYSA-N 0 2 295.686 2.576 10 5 CFBELN O=[N+]([O-])c1cc(C(F)(F)F)c(O)cc1OC(F)F ZINC000575666270 382782361 /nfs/dbraw/zinc/78/23/61/382782361.db2.gz JXDZLOIGQSDWEI-UHFFFAOYSA-N 0 2 273.113 2.921 10 5 CFBELN O=[N+]([O-])c1cc(O)c(Cl)c(Br)c1 ZINC000575676438 382784682 /nfs/dbraw/zinc/78/46/82/382784682.db2.gz FEFVIRCFOHEGEP-UHFFFAOYSA-N 0 2 252.451 2.716 10 5 CFBELN Cc1nc(Nc2ccc([N+](=O)[O-])cn2)nc2ccccc12 ZINC000253565831 383464403 /nfs/dbraw/zinc/46/44/03/383464403.db2.gz IFMDALYMEHYLOP-UHFFFAOYSA-N 0 2 281.275 2.985 10 5 CFBELN C[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1O)c1cccs1 ZINC000181794669 380895626 /nfs/dbraw/zinc/89/56/26/380895626.db2.gz JPFXXUHFTBRICX-MRVPVSSYSA-N 0 2 292.316 2.853 10 5 CFBELN O=[N+]([O-])c1cc(O)c(Br)c(OC(F)F)c1 ZINC000575685318 382787529 /nfs/dbraw/zinc/78/75/29/382787529.db2.gz KNOICSWPVBXJFQ-UHFFFAOYSA-N 0 2 284.012 2.664 10 5 CFBELN CSc1cc(Br)cc([N+](=O)[O-])c1O ZINC000575690773 382788860 /nfs/dbraw/zinc/78/88/60/382788860.db2.gz AUAAFXYSYTZOGI-UHFFFAOYSA-N 0 2 264.100 2.785 10 5 CFBELN CCOC(=O)c1c[nH]c2cc([N+](=O)[O-])ccc2c1=S ZINC000053994959 373493471 /nfs/dbraw/zinc/49/34/71/373493471.db2.gz PRHKIYPOCYOJHW-UHFFFAOYSA-N 0 2 278.289 2.608 10 5 CFBELN O=[N+]([O-])c1cc(OC(F)F)c(C(F)(F)F)cc1O ZINC000575665949 382782315 /nfs/dbraw/zinc/78/23/15/382782315.db2.gz HEVKZXSVNSNUEL-UHFFFAOYSA-N 0 2 273.113 2.921 10 5 CFBELN O=[N+]([O-])c1cc(O)c(C(F)(F)F)c(OC(F)F)c1 ZINC000575667876 382782697 /nfs/dbraw/zinc/78/26/97/382782697.db2.gz RWBYKJHWDRXYLA-UHFFFAOYSA-N 0 2 273.113 2.921 10 5 CFBELN O=C(Oc1ccc(O)c([N+](=O)[O-])c1)c1ccccc1 ZINC000038241314 174137398 /nfs/dbraw/zinc/13/73/98/174137398.db2.gz XCUWJEKPXRUYAT-UHFFFAOYSA-N 0 2 259.217 2.520 10 5 CFBELN CCOC(=O)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(C)C ZINC000675072869 540670661 /nfs/dbraw/zinc/67/06/61/540670661.db2.gz NYFNKWTUBNABSA-LBPRGKRZSA-N 0 2 279.292 2.613 10 5 CFBELN Cc1ccc([C@@H](C)NC(=O)c2ccc([N+](=O)[O-])c(O)c2)o1 ZINC000023306829 372258712 /nfs/dbraw/zinc/25/87/12/372258712.db2.gz CCHCWBQZVLEXAK-SECBINFHSA-N 0 2 290.275 2.693 10 5 CFBELN O=c1[nH][nH]c(-c2ccccn2)c1-c1ccc([N+](=O)[O-])cc1 ZINC000031776976 372417482 /nfs/dbraw/zinc/41/74/82/372417482.db2.gz JEGYXPCAAISLDZ-UHFFFAOYSA-N 0 2 282.259 2.753 10 5 CFBELN C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)c1cccs1 ZINC000184989012 381507753 /nfs/dbraw/zinc/50/77/53/381507753.db2.gz MTAGTDCLKSSAIU-MRVPVSSYSA-N 0 2 292.316 2.853 10 5 CFBELN CSc1c(Br)c(O)ccc1[N+](=O)[O-] ZINC000575691170 382789071 /nfs/dbraw/zinc/78/90/71/382789071.db2.gz JIFZACXQRYZDKM-UHFFFAOYSA-N 0 2 264.100 2.785 10 5 CFBELN C[C@H](NC(=O)c1cc(O)ccc1[N+](=O)[O-])c1cccs1 ZINC000235506398 525200493 /nfs/dbraw/zinc/20/04/93/525200493.db2.gz VQFADQYZRYSKHR-QMMMGPOBSA-N 0 2 292.316 2.853 10 5 CFBELN O=[N+]([O-])c1cc(Br)c2c(c1O)CCCC2 ZINC000616579131 352373403 /nfs/dbraw/zinc/37/34/03/352373403.db2.gz BOAGMKIGDPXAMA-UHFFFAOYSA-N 0 2 272.098 2.942 10 5 CFBELN O=[N+]([O-])c1cc(OC(F)(F)F)c(OC(F)F)cc1O ZINC000575668192 382782852 /nfs/dbraw/zinc/78/28/52/382782852.db2.gz RXAYXTMZQCHIPA-UHFFFAOYSA-N 0 2 289.112 2.800 10 5 CFBELN O=[N+]([O-])c1cc(Cl)cc(O)c1Br ZINC000575679075 382785215 /nfs/dbraw/zinc/78/52/15/382785215.db2.gz YAGBGWUSAOBSLG-UHFFFAOYSA-N 0 2 252.451 2.716 10 5 CFBELN CCOc1ncnc(Nc2ccc(Cl)cn2)c1[N+](=O)[O-] ZINC000040647097 174365039 /nfs/dbraw/zinc/36/50/39/174365039.db2.gz QWYBVACGKSUGNI-UHFFFAOYSA-N 0 2 295.686 2.576 10 5 CFBELN COC(=O)CCC(c1cccc(Cl)c1)[N+](=O)[O-] ZINC000142883323 347935227 /nfs/dbraw/zinc/93/52/27/347935227.db2.gz OFFRZBIXPFPUIS-JTQLQIEISA-N 0 2 257.673 2.611 10 5 CFBELN CC[C@H](NC(=O)C(F)(F)F)c1cccc([N+](=O)[O-])c1 ZINC000177805907 189071116 /nfs/dbraw/zinc/07/11/16/189071116.db2.gz UOWVRLSSSFUZQU-VIFPVBQESA-N 0 2 276.214 2.724 10 5 CFBELN O=[N+]([O-])c1cc(OC(F)F)c(O)c(C(F)F)c1 ZINC000575662982 382781856 /nfs/dbraw/zinc/78/18/56/382781856.db2.gz NPKPEGUOCPRUDL-UHFFFAOYSA-N 0 2 255.123 2.839 10 5 CFBELN O=[N+]([O-])c1cc(OC(F)F)c(OC(F)(F)F)cc1O ZINC000575668120 382782806 /nfs/dbraw/zinc/78/28/06/382782806.db2.gz RFZDCOCIQRDPMB-UHFFFAOYSA-N 0 2 289.112 2.800 10 5 CFBELN CSc1cc([N+](=O)[O-])c(O)cc1Br ZINC000575692559 382789437 /nfs/dbraw/zinc/78/94/37/382789437.db2.gz YVRDKDHPQCTDBK-UHFFFAOYSA-N 0 2 264.100 2.785 10 5 CFBELN Cc1ccc([C@@H](C)NC(=O)c2cc([N+](=O)[O-])ccc2O)o1 ZINC000179428942 232396619 /nfs/dbraw/zinc/39/66/19/232396619.db2.gz SIVGMINFLJKXHY-SECBINFHSA-N 0 2 290.275 2.693 10 5 CFBELN Cc1ccc([N+](=O)[O-])c(NS(=O)(=O)C2CCCCC2)c1 ZINC000026504210 372323240 /nfs/dbraw/zinc/32/32/40/372323240.db2.gz DFXCEAZZHWEKQW-UHFFFAOYSA-N 0 2 298.364 2.978 10 5 CFBELN O=[N+]([O-])c1cc(C(F)F)c(OC(F)F)cc1O ZINC000575663238 382781830 /nfs/dbraw/zinc/78/18/30/382781830.db2.gz VAZVDVHGYWMMTO-UHFFFAOYSA-N 0 2 255.123 2.839 10 5 CFBELN CSc1c(O)c([N+](=O)[O-])ccc1Br ZINC000575692481 382789516 /nfs/dbraw/zinc/78/95/16/382789516.db2.gz XMSIGMXZEFVEPJ-UHFFFAOYSA-N 0 2 264.100 2.785 10 5 CFBELN C[C@H]1CCC[C@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000230175742 524212175 /nfs/dbraw/zinc/21/21/75/524212175.db2.gz OLDQGKKLSZLZBB-WCBMZHEXSA-N 0 2 264.281 2.675 10 5 CFBELN O=[N+]([O-])c1cc(OC(F)F)c(O)c(OC(F)(F)F)c1 ZINC000575668164 382782729 /nfs/dbraw/zinc/78/27/29/382782729.db2.gz RNUYNWHNQSSDBR-UHFFFAOYSA-N 0 2 289.112 2.800 10 5 CFBELN CSc1cc(O)cc(Br)c1[N+](=O)[O-] ZINC000575691220 382789092 /nfs/dbraw/zinc/78/90/92/382789092.db2.gz KMTWURVVRRKEJF-UHFFFAOYSA-N 0 2 264.100 2.785 10 5 CFBELN O=[N+]([O-])c1c(Cl)ncnc1Nc1ccc(Cl)cn1 ZINC000040571303 174338340 /nfs/dbraw/zinc/33/83/40/174338340.db2.gz POTJFKKDPXQDJP-UHFFFAOYSA-N 0 2 286.078 2.830 10 5 CFBELN O=c1oc2cccc(O)c2c2ccc([N+](=O)[O-])cc12 ZINC000139281742 347919490 /nfs/dbraw/zinc/91/94/90/347919490.db2.gz XTTXTDAVFDMCQI-UHFFFAOYSA-N 0 2 257.201 2.560 10 5 CFBELN O=[N+]([O-])c1cc(Br)cc(O)c1Cl ZINC000575679100 382785337 /nfs/dbraw/zinc/78/53/37/382785337.db2.gz YQHSYFKFHJMSAK-UHFFFAOYSA-N 0 2 252.451 2.716 10 5 CFBELN O=[N+]([O-])c1c(O)ccc(OC(F)F)c1Br ZINC000575688275 382788474 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O=[N+]([O-])c1c(O)cc(OC(F)F)cc1C(F)F ZINC000575662967 382782019 /nfs/dbraw/zinc/78/20/19/382782019.db2.gz MRXPQNUCIHCDEG-UHFFFAOYSA-N 0 2 255.123 2.839 10 5 CFBELN CSc1cc(Br)c(O)cc1[N+](=O)[O-] ZINC000575690919 382788944 /nfs/dbraw/zinc/78/89/44/382788944.db2.gz GMTORMHULDKMDX-UHFFFAOYSA-N 0 2 264.100 2.785 10 5 CFBELN O=C([O-])c1cc(Oc2ccc([N+](=O)[O-])c(F)c2)cc[nH+]1 ZINC000043472726 175053899 /nfs/dbraw/zinc/05/38/99/175053899.db2.gz PIXAHTHCNQHFKY-UHFFFAOYSA-N 0 2 278.195 2.619 10 5 CFBELN Cc1ccc([C@H](C)NC(=O)c2cc([N+](=O)[O-])ccc2O)o1 ZINC000179428951 232396914 /nfs/dbraw/zinc/39/69/14/232396914.db2.gz SIVGMINFLJKXHY-VIFPVBQESA-N 0 2 290.275 2.693 10 5 CFBELN CC[C@@H](NC(=O)C(F)(F)F)c1cccc([N+](=O)[O-])c1 ZINC000177805917 189071031 /nfs/dbraw/zinc/07/10/31/189071031.db2.gz UOWVRLSSSFUZQU-SECBINFHSA-N 0 2 276.214 2.724 10 5 CFBELN O=[N+]([O-])c1c(O)c(OC(F)F)ccc1C(F)F ZINC000575662948 382781833 /nfs/dbraw/zinc/78/18/33/382781833.db2.gz LLGLXNZLVHICCR-UHFFFAOYSA-N 0 2 255.123 2.839 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O=[N+]([O-])c1ccc(O)c(OC(F)F)c1Br ZINC000575688293 382788498 /nfs/dbraw/zinc/78/84/98/382788498.db2.gz WQKGHJDKUXGKKV-UHFFFAOYSA-N 0 2 284.012 2.664 10 5 CFBELN O=[N+]([O-])c1cc(C(F)F)c(O)cc1OC(F)F ZINC000575662808 382782014 /nfs/dbraw/zinc/78/20/14/382782014.db2.gz JJSKPQVKCMDHGB-UHFFFAOYSA-N 0 2 255.123 2.839 10 5 CFBELN O=[N+]([O-])c1c(OC(F)F)cc(O)cc1C(F)(F)F ZINC000575666068 382782395 /nfs/dbraw/zinc/78/23/95/382782395.db2.gz IBHGLVQTKTWDPZ-UHFFFAOYSA-N 0 2 273.113 2.921 10 5 CFBELN O=[N+]([O-])c1cc(O)c(Br)c(Cl)c1 ZINC000575677367 382784480 /nfs/dbraw/zinc/78/44/80/382784480.db2.gz KDNLCFDLXBXUNM-UHFFFAOYSA-N 0 2 252.451 2.716 10 5 CFBELN CSc1c(Br)ccc(O)c1[N+](=O)[O-] ZINC000575690775 382789117 /nfs/dbraw/zinc/78/91/17/382789117.db2.gz AVMCTAHQISKYCE-UHFFFAOYSA-N 0 2 264.100 2.785 10 5 CFBELN O=[N+]([O-])c1cc(O)c(Br)cc1Br ZINC000575693927 382789350 /nfs/dbraw/zinc/78/93/50/382789350.db2.gz GCKMXUXDNWTJPU-UHFFFAOYSA-N 0 2 296.902 2.825 10 5 CFBELN NNc1ncnc(Oc2ccc3ccccc3c2)c1[N+](=O)[O-] ZINC000040586642 174345636 /nfs/dbraw/zinc/34/56/36/174345636.db2.gz WUGJLJNIMLNWOQ-UHFFFAOYSA-N 0 2 297.274 2.616 10 5 CFBELN COc1cc(O)c2c(c1)cc1oc(C)cc(O)c-1c2=O ZINC000000898006 560179219 /nfs/dbraw/zinc/17/92/19/560179219.db2.gz FPNKCZKRICBAKG-UHFFFAOYSA-N 0 2 272.256 2.674 10 5 biogenic,in-vitro CFBELN O=[N+]([O-])c1cc(Oc2ccc(O)c([N+](=O)[O-])c2)ccc1O ZINC000039244089 346342596 /nfs/dbraw/zinc/34/25/96/346342596.db2.gz HDGNWRGKJBDMRZ-UHFFFAOYSA-N 0 2 292.203 2.707 10 5 CFBELN CCC1CCC(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1 ZINC000074386460 374417641 /nfs/dbraw/zinc/41/76/41/374417641.db2.gz RNPZFHBIKFFAEK-UHFFFAOYSA-N 0 2 292.335 2.999 10 5 CFBELN O=[N+]([O-])c1c(O)ccc(C(F)(F)F)c1OC(F)F ZINC000575668590 382783230 /nfs/dbraw/zinc/78/32/30/382783230.db2.gz VVNQJNIAHNPVRW-UHFFFAOYSA-N 0 2 273.113 2.921 10 5 CFBELN O=[N+]([O-])c1cc(OC(F)F)cc(O)c1Br ZINC000575687395 382788165 /nfs/dbraw/zinc/78/81/65/382788165.db2.gz UMCDVUMRUVNIMO-UHFFFAOYSA-N 0 2 284.012 2.664 10 5 CFBELN O=[N+]([O-])c1c(O)cc(Br)cc1OC(F)F ZINC000575688190 382788621 /nfs/dbraw/zinc/78/86/21/382788621.db2.gz VCXIFVHOZZNUNK-UHFFFAOYSA-N 0 2 284.012 2.664 10 5 CFBELN CSc1cc(Br)cc(O)c1[N+](=O)[O-] ZINC000575692553 382789534 /nfs/dbraw/zinc/78/95/34/382789534.db2.gz YQCSKAJPHQUHGI-UHFFFAOYSA-N 0 2 264.100 2.785 10 5 CFBELN Cc1cccnc1Nc1ncnc(OC(C)C)c1[N+](=O)[O-] ZINC000040625948 174356426 /nfs/dbraw/zinc/35/64/26/174356426.db2.gz CKIDMDDSKKHYHA-UHFFFAOYSA-N 0 2 289.295 2.619 10 5 CFBELN