smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(NCCc2n[nH]c(=O)[nH]2)ccc1[N+](=O)[O-] ZINC000079047762 349165850 /nfs/dbraw/zinc/16/58/50/349165850.db2.gz GIOKFYKEQJQIFH-UHFFFAOYSA-N 0 2 263.257 0.969 50 5 CCBALN CCOc1cc(/C=C2\NC(=O)NC2=O)cc([N+](=O)[O-])c1O ZINC000096006176 185062849 /nfs/dbraw/zinc/06/28/49/185062849.db2.gz UAEIJJIKQZVCDB-CLTKARDFSA-N 0 2 293.235 0.879 50 5 CCBALN CCOC(=O)CCNC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000170615442 350848385 /nfs/dbraw/zinc/84/83/85/350848385.db2.gz TUBIURRIZNOVQP-UHFFFAOYSA-N 0 2 282.252 0.983 50 5 CCBALN COc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)NC2=O)c1O ZINC000032109638 295027190 /nfs/dbraw/zinc/02/71/90/295027190.db2.gz OTQVLHHOICBIES-XVNBXDOJSA-N 0 2 279.208 0.489 50 5 CCBALN Cn1ncc2nc(-c3cc([N+](=O)[O-])ccc3O)[nH]c(=O)c21 ZINC000002806371 303062751 /nfs/dbraw/zinc/06/27/51/303062751.db2.gz WMBVTXWMDOTTSX-UHFFFAOYSA-N 0 2 287.235 0.937 50 5 CCBALN C[N@H+](CC(=O)[O-])CC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000067321085 388947588 /nfs/dbraw/zinc/94/75/88/388947588.db2.gz SXDJGXPGUCZLBN-UHFFFAOYSA-N 0 2 267.241 0.550 50 5 CCBALN C[N@@H+](CC(=O)[O-])CC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000067321085 388947589 /nfs/dbraw/zinc/94/75/89/388947589.db2.gz SXDJGXPGUCZLBN-UHFFFAOYSA-N 0 2 267.241 0.550 50 5 CCBALN O=C(NCc1[nH]cc[nH+]1)c1cccc([N+](=O)[O-])c1[O-] ZINC000089768214 349406877 /nfs/dbraw/zinc/40/68/77/349406877.db2.gz CIZPAMMQHINNSB-UHFFFAOYSA-N 0 2 262.225 0.954 50 5 CCBALN CCC(=O)Nc1ccc2nc3c(=O)n(C)c(=O)nc-3[nH]c2c1 ZINC000102542244 281955241 /nfs/dbraw/zinc/95/52/41/281955241.db2.gz NAOLPEOMTKOZEI-UHFFFAOYSA-N 0 2 299.290 0.470 50 5 CCBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(-c2ccc([N+](=O)[O-])cc2)[nH]1 ZINC000004114402 304814271 /nfs/dbraw/zinc/81/42/71/304814271.db2.gz NKRJIWMILLGQSJ-UHFFFAOYSA-N 0 2 278.180 0.959 50 5 CCBALN O=C(Nc1cccnc1N1CCOCC1)[C@H]1C[C@H]1[N+](=O)[O-] ZINC000056164626 348587777 /nfs/dbraw/zinc/58/77/77/348587777.db2.gz IEHWXZFZDGRSKK-GXSJLCMTSA-N 0 2 292.295 0.522 50 5 CCBALN O=C(C=Cc1ccc([N+](=O)[O-])cc1)NCc1n[nH]c(=O)[nH]1 ZINC000098052931 649853893 /nfs/dbraw/zinc/85/38/93/649853893.db2.gz QKUJOFXUSQUDGJ-UTCJRWHESA-N 0 2 289.251 0.336 50 5 CCBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cccnc2)[nH]1 ZINC000013544882 348027122 /nfs/dbraw/zinc/02/71/22/348027122.db2.gz WBICTMFPYISFRO-ARJAWSKDSA-N 0 2 260.209 0.537 50 5 CCBALN O=C(Nc1cccnc1N1CCOCC1)[C@@H]1C[C@@H]1[N+](=O)[O-] ZINC000056164623 348588307 /nfs/dbraw/zinc/58/83/07/348588307.db2.gz IEHWXZFZDGRSKK-KOLCDFICSA-N 0 2 292.295 0.522 50 5 CCBALN CO[C@]12OC(C)=NC1=C[C@@H]([N+](=O)[O-])C=C2[N+](=O)[O-] ZINC000169685638 389453466 /nfs/dbraw/zinc/45/34/66/389453466.db2.gz REFFDJUIFFHSMF-MUWHJKNJSA-N 0 2 255.186 0.481 50 5 CCBALN CO[C@]12OC(C)=NC1=CC([N+](=O)[O-])C=C2[N+](=O)[O-] ZINC000169685638 389453470 /nfs/dbraw/zinc/45/34/70/389453470.db2.gz REFFDJUIFFHSMF-MUWHJKNJSA-N 0 2 255.186 0.481 50 5 CCBALN CO[C@@]12OC(C)=NC1=C[C@H]([N+](=O)[O-])C=C2[N+](=O)[O-] ZINC000169685639 389453487 /nfs/dbraw/zinc/45/34/87/389453487.db2.gz REFFDJUIFFHSMF-IMTBSYHQSA-N 0 2 255.186 0.481 50 5 CCBALN CO[C@@]12OC(C)=NC1=CC([N+](=O)[O-])C=C2[N+](=O)[O-] ZINC000169685639 389453490 /nfs/dbraw/zinc/45/34/90/389453490.db2.gz REFFDJUIFFHSMF-IMTBSYHQSA-N 0 2 255.186 0.481 50 5 CCBALN CCOc1cc(-c2nn[nH]n2)cc([N+](=O)[O-])c1O ZINC000012411400 286552646 /nfs/dbraw/zinc/55/26/46/286552646.db2.gz JDHALRHCDDDTDN-UHFFFAOYSA-N 0 2 251.202 0.879 50 5 CCBALN CO[C@@]12OC(C)=NC1=C[C@@H]([N+](=O)[O-])C=C2[N+](=O)[O-] ZINC000169685637 389453439 /nfs/dbraw/zinc/45/34/39/389453439.db2.gz REFFDJUIFFHSMF-HZGVNTEJSA-N 0 2 255.186 0.481 50 5 CCBALN CO[C@@]12OC(C)=NC1=CC([N+](=O)[O-])C=C2[N+](=O)[O-] ZINC000169685637 389453442 /nfs/dbraw/zinc/45/34/42/389453442.db2.gz REFFDJUIFFHSMF-HZGVNTEJSA-N 0 2 255.186 0.481 50 5 CCBALN O=C1NC(=S)NC1=Cc1cccc([N+](=O)[O-])c1O ZINC000003899222 347987308 /nfs/dbraw/zinc/98/73/08/347987308.db2.gz VGLDMXKYORGLEN-GQCTYLIASA-N 0 2 265.250 0.646 50 5 CCBALN O=c1cc(O)nc(NOCc2ccc([N+](=O)[O-])cc2)[nH]1 ZINC000004005797 347988353 /nfs/dbraw/zinc/98/83/53/347988353.db2.gz GNUYRGXLVAYQKI-UHFFFAOYSA-N 0 2 278.224 0.019 50 5 CCBALN O=C1CC(=O)NC(NOCc2ccc([N+](=O)[O-])cc2)=N1 ZINC000004005797 347988356 /nfs/dbraw/zinc/98/83/56/347988356.db2.gz GNUYRGXLVAYQKI-UHFFFAOYSA-N 0 2 278.224 0.019 50 5 CCBALN O=c1[nH]c(=O)n(Cc2ccc(O)c([N+](=O)[O-])c2)cc1F ZINC000019316007 348060183 /nfs/dbraw/zinc/06/01/83/348060183.db2.gz PUPUYXSTDJWALU-UHFFFAOYSA-N 0 2 281.199 0.338 50 5 CCBALN Cc1cnc(NCc2n[nH]c(=O)[nH]2)c([N+](=O)[O-])c1 ZINC000089580199 349395086 /nfs/dbraw/zinc/39/50/86/349395086.db2.gz FQVYBQYOGDMARG-UHFFFAOYSA-N 0 2 250.218 0.322 50 5 CCBALN Nc1n[nH]c(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)n1 ZINC000005045636 170060476 /nfs/dbraw/zinc/06/04/76/170060476.db2.gz BMDISNAOAJURMB-UHFFFAOYSA-N 0 2 283.269 0.269 50 5 CCBALN NC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@H]1C[C@@H]1[N+](=O)[O-] ZINC000065607320 348723113 /nfs/dbraw/zinc/72/31/13/348723113.db2.gz FQULZGNYBVEVLG-LSJOCFKGSA-N 0 2 275.264 0.095 50 5 CCBALN CCc1n[nH]c(NC(=O)c2n[nH]cc2[N+](=O)[O-])n1 ZINC000097047388 349623915 /nfs/dbraw/zinc/62/39/15/349623915.db2.gz ZAQAPYVSIXLCQZ-UHFFFAOYSA-N 0 2 251.206 0.251 50 5 CCBALN O=C(NCCc1n[nH]c(=O)[nH]1)Nc1ccc([N+](=O)[O-])cc1 ZINC000072306258 348921332 /nfs/dbraw/zinc/92/13/32/348921332.db2.gz GETRMFZICKFSDT-UHFFFAOYSA-N 0 2 292.255 0.370 50 5 CCBALN CN1C(=O)C(=Cc2ccc(O)c([N+](=O)[O-])c2)NC1=S ZINC000004725626 348000262 /nfs/dbraw/zinc/00/02/62/348000262.db2.gz XQSADVAZOQSCQV-DAXSKMNVSA-N 0 2 279.277 0.988 50 5 CCBALN CCOC(=O)c1n[nH]c(C(=O)OCC)c1[N+](=O)[O-] ZINC000019909841 348073868 /nfs/dbraw/zinc/07/38/68/348073868.db2.gz BNKGKENZSQGCHY-UHFFFAOYSA-N 0 2 257.202 0.671 50 5 CCBALN O=c1[nH]nc(CCCNc2ncccc2[N+](=O)[O-])[nH]1 ZINC000076093007 349069030 /nfs/dbraw/zinc/06/90/30/349069030.db2.gz SGQJZBCWIVINBB-UHFFFAOYSA-N 0 2 264.245 0.446 50 5 CCBALN Cc1cnc(NCCc2n[nH]c(=O)[nH]2)c([N+](=O)[O-])c1 ZINC000079017223 349163581 /nfs/dbraw/zinc/16/35/81/349163581.db2.gz WKHAIDZVOARZIJ-UHFFFAOYSA-N 0 2 264.245 0.364 50 5 CCBALN Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C ZINC000000391159 301462555 /nfs/dbraw/zinc/46/25/55/301462555.db2.gz KPDQZGKJTJRBGU-UHFFFAOYSA-N 0 2 256.265 0.738 50 5 in-vivo CCBALN COC(=O)c1cc([N+](=O)[O-])cc(C(=O)OC)c1O ZINC000034200092 348149081 /nfs/dbraw/zinc/14/90/81/348149081.db2.gz OEVNARRUWJQFMK-UHFFFAOYSA-N 0 2 255.182 0.874 50 5 CCBALN Cn1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2O)n1 ZINC000408513915 534768086 /nfs/dbraw/zinc/76/80/86/534768086.db2.gz JCSKIHRBEUKIOH-UHFFFAOYSA-N 0 2 276.252 0.964 50 5 CCBALN NC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-] ZINC000065607316 348722943 /nfs/dbraw/zinc/72/29/43/348722943.db2.gz FQULZGNYBVEVLG-MIMYLULJSA-N 0 2 275.264 0.095 50 5 CCBALN NC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@H]1C[C@H]1[N+](=O)[O-] ZINC000065607324 348724127 /nfs/dbraw/zinc/72/41/27/348724127.db2.gz FQULZGNYBVEVLG-GDPRMGEGSA-N 0 2 275.264 0.095 50 5 CCBALN CCOC(=O)NCCNC(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000071898064 348912624 /nfs/dbraw/zinc/91/26/24/348912624.db2.gz BTXXQNKXUKTVQH-UHFFFAOYSA-N 0 2 297.267 0.776 50 5 CCBALN Cn1c(O)c(Cc2ccccc2[N+](=O)[O-])c(=O)n(C)c1=O ZINC000002819841 347973898 /nfs/dbraw/zinc/97/38/98/347973898.db2.gz CWDYJJJWBMZUNU-UHFFFAOYSA-N 0 2 291.263 0.804 50 5 CCBALN O=C(NCc1[nH]cc[nH+]1)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000075092972 349020662 /nfs/dbraw/zinc/02/06/62/349020662.db2.gz SVNRISZJCDVZTG-UHFFFAOYSA-N 0 2 262.225 0.954 50 5 CCBALN CONC(=O)CNC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000025826059 388817861 /nfs/dbraw/zinc/81/78/61/388817861.db2.gz DVRAZSQEFMFWED-UHFFFAOYSA-N 0 2 267.241 0.311 50 5 CCBALN COc1cc(NCCc2n[nH]c(=O)[nH]2)ccc1[N+](=O)[O-] ZINC000089429341 349386939 /nfs/dbraw/zinc/38/69/39/349386939.db2.gz NIQWNWPCTMCNMD-UHFFFAOYSA-N 0 2 279.256 0.669 50 5 CCBALN COCc1cc([N+](=O)[O-])ccc1NCCc1n[nH]c(=O)[nH]1 ZINC000095409121 349607955 /nfs/dbraw/zinc/60/79/55/349607955.db2.gz PUKUJKUPLJEPDJ-UHFFFAOYSA-N 0 2 293.283 0.807 50 5 CCBALN O=C(C=Cc1ccc([N+](=O)[O-])cc1)NCc1n[nH]c(=O)[nH]1 ZINC000089780950 632685745 /nfs/dbraw/zinc/68/57/45/632685745.db2.gz QKUJOFXUSQUDGJ-ZZXKWVIFSA-N 0 2 289.251 0.336 50 5 CCBALN Cn1nccc1CNC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000097373306 349638789 /nfs/dbraw/zinc/63/87/89/349638789.db2.gz SRRQHHVMYTWKBZ-UHFFFAOYSA-N 0 2 276.252 0.964 50 5 CCBALN Cc1cc([N+](=O)[O-])cnc1NCc1n[nH]c(=O)[nH]1 ZINC000095431094 349610185 /nfs/dbraw/zinc/61/01/85/349610185.db2.gz OWESSAHZVAMGTP-UHFFFAOYSA-N 0 2 250.218 0.322 50 5 CCBALN Cc1cc([N+](=O)[O-])cnc1NCCc1n[nH]c(=O)[nH]1 ZINC000079047769 349165672 /nfs/dbraw/zinc/16/56/72/349165672.db2.gz NNWFEMQBFUNNJZ-UHFFFAOYSA-N 0 2 264.245 0.364 50 5 CCBALN Cc1cc([N+](=O)[O-])cnc1NCCCc1n[nH]c(=O)[nH]1 ZINC000084101616 349315023 /nfs/dbraw/zinc/31/50/23/349315023.db2.gz DSHRLNHFGCGUOO-UHFFFAOYSA-N 0 2 278.272 0.754 50 5 CCBALN O=C(Nc1cccnc1N1CCOCC1)[C@H]1C[C@@H]1[N+](=O)[O-] ZINC000056164624 348587767 /nfs/dbraw/zinc/58/77/67/348587767.db2.gz IEHWXZFZDGRSKK-ONGXEEELSA-N 0 2 292.295 0.522 50 5 CCBALN O=C(Nc1cccnc1N1CCOCC1)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000056164625 348588344 /nfs/dbraw/zinc/58/83/44/348588344.db2.gz IEHWXZFZDGRSKK-MWLCHTKSSA-N 0 2 292.295 0.522 50 5 CCBALN CC(C)Cn1ccnc1NC(=O)[C@H]1C[C@@H]1[N+](=O)[O-] ZINC000058421737 411685843 /nfs/dbraw/zinc/68/58/43/411685843.db2.gz UUHXUTZNZIYIDA-IUCAKERBSA-N 0 2 252.274 1.143 50 5 CCBALN COc1cc(NCCc2n[nH]c(=O)[nH]2)c([N+](=O)[O-])cc1F ZINC000095412113 349609387 /nfs/dbraw/zinc/60/93/87/349609387.db2.gz SLOICVVPZSMAEL-UHFFFAOYSA-N 0 2 297.246 0.809 50 5 CCBALN CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1O ZINC000006843503 285672805 /nfs/dbraw/zinc/67/28/05/285672805.db2.gz XJRIPOSNFNKUIP-UHFFFAOYSA-N 0 2 277.236 0.903 50 5 CCBALN CC(C)Cn1ccnc1NC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-] ZINC000058421736 411684975 /nfs/dbraw/zinc/68/49/75/411684975.db2.gz UUHXUTZNZIYIDA-BDAKNGLRSA-N 0 2 252.274 1.143 50 5 CCBALN CC(=O)Nc1cc2[nH]c3nc(=O)[nH]c(=O)c-3nc2cc1C ZINC000000208308 278187138 /nfs/dbraw/zinc/18/71/38/278187138.db2.gz BUCRLTDEQVZVRX-UHFFFAOYSA-N 0 2 285.263 0.839 50 5 CCBALN O=C(c1ccc([N+](=O)[O-])cc1O)N1CC[C@H](O)C1 ZINC000096012439 349616591 /nfs/dbraw/zinc/61/65/91/349616591.db2.gz UKECFDXEJNITNF-QMMMGPOBSA-N 0 2 252.226 0.507 50 5 CCBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cccnc2)[nH]1 ZINC000004708106 170002792 /nfs/dbraw/zinc/00/27/92/170002792.db2.gz WBICTMFPYISFRO-ONEGZZNKSA-N 0 2 260.209 0.949 50 5 CCBALN O=C1NC(=S)NC1=Cc1cc([N+](=O)[O-])ccc1O ZINC000100053991 349655182 /nfs/dbraw/zinc/65/51/82/349655182.db2.gz QYOAAZHZUKLPFB-QPJJXVBHSA-N 0 2 265.250 0.646 50 5 CCBALN CCCc1[nH]nc(C(=O)Nc2nc(C)n[nH]2)c1[N+](=O)[O-] ZINC000072291663 176361914 /nfs/dbraw/zinc/36/19/14/176361914.db2.gz YFHSWMBMNBRJHV-UHFFFAOYSA-N 0 2 279.260 0.949 50 5 CCBALN Cc1ccc(NCCc2n[nH]c(=O)[nH]2)c([N+](=O)[O-])c1 ZINC000095409122 349608315 /nfs/dbraw/zinc/60/83/15/349608315.db2.gz IMNQXYNOGWDCNA-UHFFFAOYSA-N 0 2 263.257 0.969 50 5 CCBALN CN(C)c1ccc2cc3c(=O)[nH]c(=O)nc-3n(C)c2c1 ZINC000001020163 347952460 /nfs/dbraw/zinc/95/24/60/347952460.db2.gz KEFONGAEZNXZDF-UHFFFAOYSA-N 0 2 270.292 0.793 50 5 CCBALN COc1cc2nc3c(=O)[nH]c(=O)nc-3[nH]c2cc1OC ZINC000071772170 295044654 /nfs/dbraw/zinc/04/46/54/295044654.db2.gz CSKATYGSXBJRKY-UHFFFAOYSA-N 0 2 274.236 0.589 50 5 CCBALN O=C(NCc1ncc[nH]1)c1ccc([N+](=O)[O-])cc1O ZINC000097109062 349628628 /nfs/dbraw/zinc/62/86/28/349628628.db2.gz PKCVMWJKOYKCAE-UHFFFAOYSA-N 0 2 262.225 0.954 50 5 CCBALN CCOC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(C)=O ZINC000035395331 172177425 /nfs/dbraw/zinc/17/74/25/172177425.db2.gz VFDMIQARHVLPBK-JTQLQIEISA-N 0 2 296.279 0.911 50 5 CCBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(NC2CCCCC2)[nH]1 ZINC000004114210 304813826 /nfs/dbraw/zinc/81/38/26/304813826.db2.gz WNBDIMFRUQLZPK-UHFFFAOYSA-N 0 2 254.246 0.716 50 5 CCBALN CN(C)c1ccc2nc3c(=O)[nH]c(=O)nc-3[nH]c2c1 ZINC000000503399 289412660 /nfs/dbraw/zinc/41/26/60/289412660.db2.gz DMGMZFIMPVVIDL-UHFFFAOYSA-N 0 2 257.253 0.638 50 5 CCBALN COc1cc(NS(C)(=O)=O)c([N+](=O)[O-])cc1N ZINC000004100938 347989259 /nfs/dbraw/zinc/98/92/59/347989259.db2.gz LFMMHRQWXPRLBT-UHFFFAOYSA-N 0 2 261.259 0.557 50 5 CCBALN O=c1[nH]nc(CNc2nc3sccn3c2[N+](=O)[O-])[nH]1 ZINC000089885399 349410250 /nfs/dbraw/zinc/41/02/50/349410250.db2.gz VCDQFVGJEJGXCQ-UHFFFAOYSA-N 0 2 281.257 0.328 50 5 CCBALN CC(C)Cn1ccnc1NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000058421738 411685290 /nfs/dbraw/zinc/68/52/90/411685290.db2.gz UUHXUTZNZIYIDA-RKDXNWHRSA-N 0 2 252.274 1.143 50 5 CCBALN NC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000065607321 348723171 /nfs/dbraw/zinc/72/31/71/348723171.db2.gz FQULZGNYBVEVLG-IEBDPFPHSA-N 0 2 275.264 0.095 50 5 CCBALN NC(=O)CCn1ccc(Nc2ncccc2[N+](=O)[O-])n1 ZINC000072287541 348920067 /nfs/dbraw/zinc/92/00/67/348920067.db2.gz KVIXYBWIPBNQSV-UHFFFAOYSA-N 0 2 276.256 0.805 50 5 CCBALN CC(C)Cn1ccnc1NC(=O)[C@H]1C[C@H]1[N+](=O)[O-] ZINC000058421739 411685590 /nfs/dbraw/zinc/68/55/90/411685590.db2.gz UUHXUTZNZIYIDA-DTWKUNHWSA-N 0 2 252.274 1.143 50 5 CCBALN COC(=O)c1cc([N+](=O)[O-])ccc1NCc1n[nH]c(=O)[nH]1 ZINC000075109968 349022261 /nfs/dbraw/zinc/02/22/61/349022261.db2.gz KIXKOUOPXOVDJD-UHFFFAOYSA-N 0 2 293.239 0.405 50 5 CCBALN COC(=O)C(OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC ZINC000000382864 169624685 /nfs/dbraw/zinc/62/46/85/169624685.db2.gz BJRRPXUOQKHNNL-UHFFFAOYSA-N 0 2 297.219 0.466 50 5 CCBALN CCOC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(C)=O ZINC000035395328 172177377 /nfs/dbraw/zinc/17/73/77/172177377.db2.gz VFDMIQARHVLPBK-SNVBAGLBSA-N 0 2 296.279 0.911 50 5 CCBALN O=C(NCCn1ccnn1)c1ccc([N+](=O)[O-])c(O)c1 ZINC000096008190 185063593 /nfs/dbraw/zinc/06/35/93/185063593.db2.gz WAUOQIULOYSODT-UHFFFAOYSA-N 0 2 277.240 0.322 50 5 CCBALN O=c1cc(O)nc(NOCc2ccc([N+](=O)[O-])cc2)[nH]1 ZINC000008553135 170339755 /nfs/dbraw/zinc/33/97/55/170339755.db2.gz XDQDMGCBGXDNHX-UHFFFAOYSA-N 0 2 278.224 0.927 50 5 CCBALN CS(=O)(=O)Nc1n[nH]c2ccc([N+](=O)[O-])cc21 ZINC000130220410 350233090 /nfs/dbraw/zinc/23/30/90/350233090.db2.gz IURXOVLQTYZZIL-UHFFFAOYSA-N 0 2 256.243 0.843 50 5 CCBALN CO[C@]12OC(C)=NC1=C[C@H]([N+](=O)[O-])C=C2[N+](=O)[O-] ZINC000169685640 389453416 /nfs/dbraw/zinc/45/34/16/389453416.db2.gz REFFDJUIFFHSMF-RCOVLWMOSA-N 0 2 255.186 0.481 50 5 CCBALN CO[C@]12OC(C)=NC1=CC([N+](=O)[O-])C=C2[N+](=O)[O-] ZINC000169685640 389453426 /nfs/dbraw/zinc/45/34/26/389453426.db2.gz REFFDJUIFFHSMF-RCOVLWMOSA-N 0 2 255.186 0.481 50 5 CCBALN O=C1NC(=S)NC1=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000101953192 397404377 /nfs/dbraw/zinc/40/43/77/397404377.db2.gz VEMMROLCMCLFFI-UTCJRWHESA-N 0 2 265.250 0.646 50 5 CCBALN O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCOCC1 ZINC000016642942 348049277 /nfs/dbraw/zinc/04/92/77/348049277.db2.gz FLRMXQXGJLDUMV-UHFFFAOYSA-N 0 2 252.226 0.773 50 5 CCBALN CC(=O)Nc1ccc2nc3c(=O)[nH]c(=O)nc-3[nH]c2c1 ZINC000006781165 278205423 /nfs/dbraw/zinc/20/54/23/278205423.db2.gz DYMFPFUFFQWVNJ-UHFFFAOYSA-N 0 2 271.236 0.530 50 5 biogenic CCBALN O=c1nc2nc3ccc4[nH+]s[nH]c4c3nc2c(=O)[n-]1 ZINC000005687378 304819304 /nfs/dbraw/zinc/81/93/04/304819304.db2.gz IHQVPQBIQYXOGB-UHFFFAOYSA-N 0 2 272.249 0.116 50 5 CCBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(NCc2ccccc2)[nH]1 ZINC000006223204 170183706 /nfs/dbraw/zinc/18/37/06/170183706.db2.gz FJNSYYDHRAFITR-UHFFFAOYSA-N 0 2 262.225 0.584 50 5 CCBALN CC(=O)Nc1cc2[nH]c3nc(=O)n(C)c(=O)c-3nc2cc1C ZINC000006733116 278187125 /nfs/dbraw/zinc/18/71/25/278187125.db2.gz NTDNCHUFYQPZAJ-UHFFFAOYSA-N 0 2 299.290 0.437 50 5 CCBALN Cc1ccc([N+](=O)[O-])c(C(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC000078998508 388992701 /nfs/dbraw/zinc/99/27/01/388992701.db2.gz LHBLHKOPSMPJOC-UHFFFAOYSA-N 0 2 277.240 0.245 50 5 CCBALN O=C1NC(=S)NC1=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000004188231 347990090 /nfs/dbraw/zinc/99/00/90/347990090.db2.gz VEMMROLCMCLFFI-ZZXKWVIFSA-N 0 2 265.250 0.646 50 5 CCBALN O=C1NC(=S)NC1=Cc1cc([N+](=O)[O-])ccc1O ZINC000013130761 348025767 /nfs/dbraw/zinc/02/57/67/348025767.db2.gz QYOAAZHZUKLPFB-DAXSKMNVSA-N 0 2 265.250 0.646 50 5 CCBALN COc1cc(/C=C2\NC(=O)NC2=O)cc([N+](=O)[O-])c1O ZINC000016195079 348045187 /nfs/dbraw/zinc/04/51/87/348045187.db2.gz SMQIKOBDTSGHIX-KXFIGUGUSA-N 0 2 279.208 0.489 50 5 CCBALN O=c1[nH]nc(CNc2ncc([N+](=O)[O-])cc2Cl)[nH]1 ZINC000095409607 349609353 /nfs/dbraw/zinc/60/93/53/349609353.db2.gz BPZRALNPWUAZCO-UHFFFAOYSA-N 0 2 270.636 0.667 50 5 CCBALN