smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@@](C)(NS(=O)(=O)c1nn(C)cc1[N+](=O)[O-])c1ccccc1 ZINC001348134229 872606582 /nfs/dbraw/zinc/60/65/82/872606582.db2.gz MNCXJKSRMDHIDR-AWEZNQCLSA-N 0 2 368.371 0.695 10 5 FCBELN O=[N+]([O-])c1cc(CN[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)cs1 ZINC000265399753 210122145 /nfs/dbraw/zinc/12/21/45/210122145.db2.gz XVBQWHICXWPGAI-RYUDHWBXSA-N 0 2 361.445 0.244 10 5 FCBELN O=C(c1cccc(O)c1[N+](=O)[O-])N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000281284138 212712331 /nfs/dbraw/zinc/71/23/31/212712331.db2.gz XGYGCXGAZZPAGC-LLVKDONJSA-N 0 2 369.399 0.245 10 5 FCBELN O=C(c1cc(O)ccc1[N+](=O)[O-])N1CC(S(=O)(=O)NC2CCCC2)C1 ZINC000376154548 217362420 /nfs/dbraw/zinc/36/24/20/217362420.db2.gz HPHJLJXHQWSVDO-UHFFFAOYSA-N 0 2 369.399 0.987 10 5 FCBELN CN(C)S(=O)(=O)N1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC1 ZINC000365801926 489115512 /nfs/dbraw/zinc/11/55/12/489115512.db2.gz YOTUIDVRLZRZKO-UHFFFAOYSA-N 0 2 372.403 0.255 10 5 FCBELN COC(=O)[C@H](NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])c1ccn(C)n1 ZINC000469040508 489686423 /nfs/dbraw/zinc/68/64/23/489686423.db2.gz UQSOFMBSABMMBZ-CYBMUJFWSA-N 0 2 368.371 0.662 10 5 FCBELN COC(=O)[C@@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1C)c1ccn(C)n1 ZINC000469193376 489694357 /nfs/dbraw/zinc/69/43/57/489694357.db2.gz SQCFVDYTLAPZHZ-ZDUSSCGKSA-N 0 2 368.371 0.829 10 5 FCBELN CS(=O)(=O)NC[C@@H]1CCC[C@@H]1NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000436512406 490008770 /nfs/dbraw/zinc/00/87/70/490008770.db2.gz KMKFKHNRXCRTJX-CABZTGNLSA-N 0 2 357.388 0.748 10 5 FCBELN CS(=O)(=O)N1CCC(CNC(=O)c2cc(O)ccc2[N+](=O)[O-])CC1 ZINC000509524329 490436594 /nfs/dbraw/zinc/43/65/94/490436594.db2.gz HZFQKYLVCMZGQN-UHFFFAOYSA-N 0 2 357.388 0.702 10 5 FCBELN O=C(NCCS(=O)(=O)NCC1CCC1)c1cc(O)ccc1[N+](=O)[O-] ZINC000511721864 490623452 /nfs/dbraw/zinc/62/34/52/490623452.db2.gz IMCYOUKBMOEDFU-UHFFFAOYSA-N 0 2 357.388 0.750 10 5 FCBELN CS(=O)(=O)N1CCCC[C@H]1CNC(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000557684646 491390800 /nfs/dbraw/zinc/39/08/00/491390800.db2.gz HBQRKYYWKNDPCX-JTQLQIEISA-N 0 2 357.388 0.844 10 5 FCBELN CN(C)S(=O)(=O)N1CCC[C@@H](NC(=O)c2cccc(O)c2[N+](=O)[O-])C1 ZINC000558043953 491410336 /nfs/dbraw/zinc/41/03/36/491410336.db2.gz JTBAELSHEGCWAP-SNVBAGLBSA-N 0 2 372.403 0.301 10 5 FCBELN O=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)c1cccc(O)c1[N+](=O)[O-] ZINC000600310800 492258726 /nfs/dbraw/zinc/25/87/26/492258726.db2.gz SKZBZNOCWXWTCH-SNVBAGLBSA-N 0 2 369.341 0.747 10 5 FCBELN CN(C)S(=O)(=O)N1CC[NH+](Cc2cc(C(=O)[O-])ccc2[N+](=O)[O-])CC1 ZINC000594734443 547004096 /nfs/dbraw/zinc/00/40/96/547004096.db2.gz ZVNVRQKWAFOMTO-UHFFFAOYSA-N 0 2 372.403 0.217 10 5 FCBELN CN(OCC(F)(F)F)C(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000857425735 671727671 /nfs/dbraw/zinc/72/76/71/671727671.db2.gz MFRAQBQRGTYRIS-UHFFFAOYSA-N 0 2 351.237 0.983 10 5 FCBELN CCN(CC[NH2+]Cc1nncn1-c1ccccc1)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC001273375310 1198051995 /nfs/dbraw/zinc/05/19/95/1198051995.db2.gz ROGUNWWHHNFWNW-HUUCEWRRSA-N 0 2 358.402 0.871 10 5 FCBELN CCCCNC(=O)CN1CCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CC1 ZINC000794618492 1209957484 /nfs/dbraw/zinc/95/74/84/1209957484.db2.gz IMICYASCOLEYPH-UHFFFAOYSA-N 0 2 364.402 0.975 10 5 FCBELN CCN(CCCNC(=O)c1ccc2[nH]nnc2c1)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC001283718893 1261698790 /nfs/dbraw/zinc/69/87/90/1261698790.db2.gz CXVFRGMJKPWQGQ-BXUZGUMPSA-N 0 2 360.374 0.592 10 5 FCBELN CC(C)c1nc(CN2CCC(CO)(NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])CC2)n[nH]1 ZINC001725017691 1288458328 /nfs/dbraw/zinc/45/83/28/1288458328.db2.gz PHKUXACCABWOEF-VXGBXAGGSA-N 0 2 366.422 0.036 10 5 FCBELN CN(CCNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-])C(=O)c1cc(Br)[nH]n1 ZINC001355591901 867814329 /nfs/dbraw/zinc/81/43/29/867814329.db2.gz KZUZIMXNRVAZRL-HTRCEHHLSA-N 0 2 360.168 0.026 10 5 FCBELN CS(=O)(=O)NCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2O)CC1 ZINC000287091364 489459951 /nfs/dbraw/zinc/45/99/51/489459951.db2.gz UWEVXKNMQYSSPK-UHFFFAOYSA-N 0 2 357.388 0.702 10 5 FCBELN CC(=O)N1CCN(C(=O)CCNC(=O)c2cc(O)ccc2[N+](=O)[O-])CC1 ZINC000469641176 489718278 /nfs/dbraw/zinc/71/82/78/489718278.db2.gz WEEBGAIRDZCCGU-UHFFFAOYSA-N 0 2 364.358 0.111 10 5 FCBELN CC(=O)N1CCN(C(=O)CCNC(=O)c2cccc(O)c2[N+](=O)[O-])CC1 ZINC000536103340 490554011 /nfs/dbraw/zinc/55/40/11/490554011.db2.gz OMURIUCXXVKNLD-UHFFFAOYSA-N 0 2 364.358 0.111 10 5 FCBELN O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCO[C@]2(CCS(=O)(=O)C2)C1 ZINC000592854928 546958785 /nfs/dbraw/zinc/95/87/85/546958785.db2.gz PFTHNHAKAJHSRM-CQSZACIVSA-N 0 2 356.356 0.330 10 5 FCBELN CO[C@@]1(C(=O)[O-])CC[N@H+](CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC001348435075 872698845 /nfs/dbraw/zinc/69/88/45/872698845.db2.gz DEGHPBYGLQWYJQ-AWEZNQCLSA-N 0 2 358.372 0.544 10 5 FCBELN CO[C@@]1(C(=O)[O-])CC[N@@H+](CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC001348435075 872698858 /nfs/dbraw/zinc/69/88/58/872698858.db2.gz DEGHPBYGLQWYJQ-AWEZNQCLSA-N 0 2 358.372 0.544 10 5 FCBELN Cc1c(C(=O)N2CCN(C3CC3)CC2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000265400027 210122291 /nfs/dbraw/zinc/12/22/91/210122291.db2.gz IDUDQMIINLKJQC-UHFFFAOYSA-N 0 2 368.415 0.471 10 5 FCBELN Cn1cc[nH+]c1CN1CCC[C@@H](NC(=O)c2cc([N+](=O)[O-])ccc2[O-])C1=O ZINC000436803263 248051228 /nfs/dbraw/zinc/05/12/28/248051228.db2.gz NJSOGAMAODINKO-CYBMUJFWSA-N 0 2 373.369 0.955 10 5 FCBELN CCOC(=O)[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC12COC2 ZINC000452258863 249304507 /nfs/dbraw/zinc/30/45/07/249304507.db2.gz JBNISFGXZBNJDQ-GFCCVEGCSA-N 0 2 350.327 0.952 10 5 FCBELN CCOC(=O)[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2O)CC12COC2 ZINC000452618225 249324494 /nfs/dbraw/zinc/32/44/94/249324494.db2.gz VIPFFJXWTIBBMS-LBPRGKRZSA-N 0 2 350.327 0.952 10 5 FCBELN Cc1n[nH]c(NS(=O)(=O)c2nn(C)cc2[N+](=O)[O-])c1Br ZINC000600668653 491874840 /nfs/dbraw/zinc/87/48/40/491874840.db2.gz OIDWFUKBCZJJMI-UHFFFAOYSA-N 0 2 365.169 0.923 10 5 FCBELN Cc1[nH]nc(NS(=O)(=O)c2nn(C)cc2[N+](=O)[O-])c1Br ZINC000600668653 491874841 /nfs/dbraw/zinc/87/48/41/491874841.db2.gz OIDWFUKBCZJJMI-UHFFFAOYSA-N 0 2 365.169 0.923 10 5 FCBELN CO[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3cc([N+](=O)[O-])ccc3O)C[C@H]21 ZINC000598316969 492094374 /nfs/dbraw/zinc/09/43/74/492094374.db2.gz GKLUYWDMQRFRFQ-UHTWSYAYSA-N 0 2 356.356 0.184 10 5 FCBELN CCOC(=O)[C@H](NS(=O)(=O)c1nn(C)cc1[N+](=O)[O-])c1ccccc1 ZINC000599246397 492148593 /nfs/dbraw/zinc/14/85/93/492148593.db2.gz DFWUSDSJWUHZTD-GFCCVEGCSA-N 0 2 368.371 0.911 10 5 FCBELN O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)c1cc(O)ccc1[N+](=O)[O-] ZINC000600309092 492258703 /nfs/dbraw/zinc/25/87/03/492258703.db2.gz GBBXNGFTSLTPAH-JTQLQIEISA-N 0 2 369.341 0.747 10 5 FCBELN COCCOCC[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])c([O-])c2)CC1 ZINC000593885837 546993847 /nfs/dbraw/zinc/99/38/47/546993847.db2.gz BUKIQHMFZFZVOI-UHFFFAOYSA-N 0 2 353.375 0.721 10 5 FCBELN COCCO[C@@H]1C[C@H](CO)CN(C(=O)c2cc(O)ccc2[N+](=O)[O-])C1 ZINC000552550531 547326388 /nfs/dbraw/zinc/32/63/88/547326388.db2.gz AIFRDVMZHBXAFV-WCQYABFASA-N 0 2 354.359 0.786 10 5 FCBELN COCCSc1ccc([N+](=O)[O-])cc1C(=O)Nn1ccc(=O)[nH]c1=O ZINC001647997504 1291092751 /nfs/dbraw/zinc/09/27/51/1291092751.db2.gz TVOKGWUDBCDISY-UHFFFAOYSA-N 0 2 366.355 0.980 10 5 FCBELN CONC(=O)CNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] ZINC001652292226 1291271847 /nfs/dbraw/zinc/27/18/47/1291271847.db2.gz RUTVZYLCYGJAQB-UHFFFAOYSA-N 0 2 372.403 0.859 10 5 FCBELN O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCCN(S(=O)(=O)C2CC2)CC1 ZINC000374758977 217169327 /nfs/dbraw/zinc/16/93/27/217169327.db2.gz MFBNGLGJKYFXPL-UHFFFAOYSA-N 0 2 369.399 0.941 10 5 FCBELN CNS(=O)(=O)C[C@@H]1CCCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])C1 ZINC000600809798 491883923 /nfs/dbraw/zinc/88/39/23/491883923.db2.gz QAZFICCFCKEPOH-SNVBAGLBSA-N 0 2 357.388 0.702 10 5 FCBELN CS(=O)(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000600358259 492264505 /nfs/dbraw/zinc/26/45/05/492264505.db2.gz VFGGKBPWEILJBJ-GHMZBOCLSA-N 0 2 357.388 0.891 10 5 FCBELN CS(=O)(=O)N1CCCC[C@@H]1CNC(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000553248768 547328830 /nfs/dbraw/zinc/32/88/30/547328830.db2.gz HURWRXAQXILUCO-LLVKDONJSA-N 0 2 357.388 0.844 10 5 FCBELN Cc1nn[nH]c1C(=O)N(C)CCC1CCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1 ZINC001500688460 1264082164 /nfs/dbraw/zinc/08/21/64/1264082164.db2.gz DRDOKXJPUUXDRI-CHWSQXEVSA-N 0 2 364.406 0.479 10 5 FCBELN COC(=O)[C@H]1CCCN(CC(=O)Nc2cc([N+](=O)[O-])ccc2O)C1=O ZINC001624546567 1290279037 /nfs/dbraw/zinc/27/90/37/1290279037.db2.gz IKANFFDFTRKVLI-JTQLQIEISA-N 0 2 351.315 0.651 10 5 FCBELN CC(C)NS(=O)(=O)N1CCN(C(=O)c2cccc(O)c2[N+](=O)[O-])CC1 ZINC000297294164 214390500 /nfs/dbraw/zinc/39/05/00/214390500.db2.gz HMZMJIBDBMRCJZ-UHFFFAOYSA-N 0 2 372.403 0.301 10 5 FCBELN Cn1cc[nH+]c1CN1CCC[C@H](NC(=O)c2cccc([N+](=O)[O-])c2[O-])C1=O ZINC000436803884 248052162 /nfs/dbraw/zinc/05/21/62/248052162.db2.gz RWQVJTXGAQDYGY-LBPRGKRZSA-N 0 2 373.369 0.955 10 5 FCBELN CN(C)S(=O)(=O)[C@H]1CCCN(C(=O)c2cccc(O)c2[N+](=O)[O-])C1 ZINC000286461289 489393574 /nfs/dbraw/zinc/39/35/74/489393574.db2.gz VEBOPTPKQWZVID-JTQLQIEISA-N 0 2 357.388 0.796 10 5 FCBELN CS(=O)(=O)NC[C@H]1CCC[C@H]1NC(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000506589391 490109648 /nfs/dbraw/zinc/10/96/48/490109648.db2.gz SVBFMXYBYCHKQX-GHMZBOCLSA-N 0 2 357.388 0.748 10 5 FCBELN CS(=O)(=O)N1CCCC[C@@H]1CNC(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000557684650 491390867 /nfs/dbraw/zinc/39/08/67/491390867.db2.gz HBQRKYYWKNDPCX-SNVBAGLBSA-N 0 2 357.388 0.844 10 5 FCBELN C[N@@H+]1C2(CCC2)COC[C@@]1(CO)CNC(=O)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000600231824 492251580 /nfs/dbraw/zinc/25/15/80/492251580.db2.gz KTQDBCZCXHENPL-KRWDZBQOSA-N 0 2 365.386 0.646 10 5 FCBELN C[N@H+]1C2(CCC2)COC[C@@]1(CO)CNC(=O)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000600231824 492251582 /nfs/dbraw/zinc/25/15/82/492251582.db2.gz KTQDBCZCXHENPL-KRWDZBQOSA-N 0 2 365.386 0.646 10 5 FCBELN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCO[C@]2(CCS(=O)(=O)C2)C1 ZINC000592852049 546958447 /nfs/dbraw/zinc/95/84/47/546958447.db2.gz FWILVKGCCDOPFC-CQSZACIVSA-N 0 2 356.356 0.330 10 5 FCBELN COC(=O)[C@@H](CC(F)(F)F)NS(=O)(=O)c1ncccc1[N+](=O)[O-] ZINC000594769322 547007503 /nfs/dbraw/zinc/00/75/03/547007503.db2.gz UJWGPDNFEZGPMF-ZCFIWIBFSA-N 0 2 357.266 0.762 10 5 FCBELN COCCO[C@H]1C[C@H](CO)CN(C(=O)c2cc(O)ccc2[N+](=O)[O-])C1 ZINC000552550529 547326424 /nfs/dbraw/zinc/32/64/24/547326424.db2.gz AIFRDVMZHBXAFV-AAEUAGOBSA-N 0 2 354.359 0.786 10 5 FCBELN CS(=O)(=O)CCN1CCC(NC(=O)c2cc(O)ccc2[N+](=O)[O-])CC1 ZINC000796336040 669096341 /nfs/dbraw/zinc/09/63/41/669096341.db2.gz ZXGRVKOURFMPHT-UHFFFAOYSA-N 0 2 371.415 0.539 10 5 FCBELN O=C(Cc1cn2c([nH+]1)CCCC2)[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-] ZINC000851329204 671436954 /nfs/dbraw/zinc/43/69/54/671436954.db2.gz DWOODZREAOKHTL-UHFFFAOYSA-N 0 2 365.371 0.570 10 5 FCBELN CC(C)c1nnc(CNC2(CNC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])CCOCC2)[nH]1 ZINC001484182525 1263458056 /nfs/dbraw/zinc/45/80/56/1263458056.db2.gz ZKJXOAPCVHOZII-VXGBXAGGSA-N 0 2 366.422 0.348 10 5 FCBELN Cc1[nH]nc(C(=O)N(C)CCNC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])c1C(F)(F)F ZINC001704202905 1286194053 /nfs/dbraw/zinc/19/40/53/1286194053.db2.gz KPQJCQJBGPJVDU-HTQZYQBOSA-N 0 2 363.296 0.590 10 5 FCBELN CN1CC(C(=O)NC2(CNC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])CCCCC2)=NC1=O ZINC001734847348 1288689892 /nfs/dbraw/zinc/68/98/92/1288689892.db2.gz ZGMLJZNPHYVBNE-ZYHUDNBSSA-N 0 2 365.390 0.340 10 5 FCBELN O=C(NCCS(=O)(=O)C1CCOCC1)c1ccc([N+](=O)[O-])cc1O ZINC001141127014 849382687 /nfs/dbraw/zinc/38/26/87/849382687.db2.gz DNJPJOPHHJICCK-UHFFFAOYSA-N 0 2 358.372 0.624 10 5 FCBELN O=C(c1cc([N+](=O)[O-])ccc1O)N1CCCN(S(=O)(=O)C2CC2)CC1 ZINC000374833796 217179382 /nfs/dbraw/zinc/17/93/82/217179382.db2.gz QFRQOTNPUTYNNJ-UHFFFAOYSA-N 0 2 369.399 0.941 10 5 FCBELN CN(C)C(=O)c1cc(S(=O)(=O)Nc2ccncc2[N+](=O)[O-])cn1C ZINC000461106180 489896268 /nfs/dbraw/zinc/89/62/68/489896268.db2.gz GXRAKMYVBHJQBQ-UHFFFAOYSA-N 0 2 353.360 0.253 10 5 FCBELN CS(=O)(=O)N[C@H]1CCC[C@@H]1CNC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000560556154 491544323 /nfs/dbraw/zinc/54/43/23/491544323.db2.gz GGAWCLKLZXMRKJ-SKDRFNHKSA-N 0 2 357.388 0.748 10 5 FCBELN C[C@H](C(=O)NC1CC1)N1CCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CC1 ZINC000585886249 491730974 /nfs/dbraw/zinc/73/09/74/491730974.db2.gz ZYNKKRMUEUKMQW-LLVKDONJSA-N 0 2 362.386 0.725 10 5 FCBELN CN1C2(CCC2)COC[C@]1(CO)CNC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000600230695 492251116 /nfs/dbraw/zinc/25/11/16/492251116.db2.gz BSOVYEGSBXHCDB-QGZVFWFLSA-N 0 2 365.386 0.646 10 5 FCBELN O=C(c1cc(O)ccc1[N+](=O)[O-])N1CCO[C@@]2(CCS(=O)(=O)C2)C1 ZINC000592856662 546958393 /nfs/dbraw/zinc/95/83/93/546958393.db2.gz VCSGIOKOYVOUSZ-AWEZNQCLSA-N 0 2 356.356 0.330 10 5 FCBELN CO[C@@H](C)CS(=O)(=O)[N-]C(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000764195916 667976952 /nfs/dbraw/zinc/97/69/52/667976952.db2.gz UUWRDCPIBWMCGU-JTQLQIEISA-N 0 2 368.371 0.875 10 5 FCBELN O=C(c1cccc2n[nH]cc21)N1CCCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1 ZINC000941007240 1246427115 /nfs/dbraw/zinc/42/71/15/1246427115.db2.gz HGQCBEMPWZQHHA-IUODEOHRSA-N 0 2 357.370 0.903 10 5 FCBELN 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CS(=O)(=O)N1CCCC[C@H]1CNC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000436687602 248047258 /nfs/dbraw/zinc/04/72/58/248047258.db2.gz RRTPRYSTURSEQK-NSHDSACASA-N 0 2 357.388 0.844 10 5 FCBELN O=C([O-])[C@H]1Cc2[nH]c[nH+]c2CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000170307503 488813356 /nfs/dbraw/zinc/81/33/56/488813356.db2.gz RJVFXFOSJILLJF-GFCCVEGCSA-N 0 2 352.328 0.518 10 5 FCBELN O=C([O-])[C@H]1Cc2[nH+]c[nH]c2CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000170307503 488813358 /nfs/dbraw/zinc/81/33/58/488813358.db2.gz RJVFXFOSJILLJF-GFCCVEGCSA-N 0 2 352.328 0.518 10 5 FCBELN O=C([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)NCC[N@@H+]2CCCOCC2)c1 ZINC000445555683 490138753 /nfs/dbraw/zinc/13/87/53/490138753.db2.gz CKMVQMLGSLKDGQ-UHFFFAOYSA-N 0 2 373.387 0.294 10 5 FCBELN O=C([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)NCC[N@H+]2CCCOCC2)c1 ZINC000445555683 490138758 /nfs/dbraw/zinc/13/87/58/490138758.db2.gz CKMVQMLGSLKDGQ-UHFFFAOYSA-N 0 2 373.387 0.294 10 5 FCBELN CNS(=O)(=O)C[C@@H]1CCCN(C(=O)c2cccc(O)c2[N+](=O)[O-])C1 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