smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(S(=O)(=O)C(F)F)cc1F ZINC000604221650 344868592 /nfs/dbraw/zinc/86/85/92/344868592.db2.gz NHYYGGKRVPDIOE-UHFFFAOYSA-N 0 0 255.173 1.730 40 5 CDBBRN O=[N+]([O-])c1c(F)cccc1S(=O)(=O)C(F)F ZINC000604221492 344868787 /nfs/dbraw/zinc/86/87/87/344868787.db2.gz AWFNMOSJHOFAQV-UHFFFAOYSA-N 0 0 255.173 1.730 40 5 CDBBRN O=[N+]([O-])c1ccn(C[C@H](O)COCc2cccs2)n1 ZINC000152238618 188004550 /nfs/dbraw/zinc/00/45/50/188004550.db2.gz RBHXOPXMJASJMM-VIFPVBQESA-N 0 0 283.309 1.431 40 5 CDBBRN CCCc1nn(CC)c(C(=O)OCC)c1[N+](=O)[O-] ZINC000014985165 359303499 /nfs/dbraw/zinc/30/34/99/359303499.db2.gz ZDCCMRNZQBKSHU-UHFFFAOYSA-N 0 0 255.274 1.940 40 5 CDBBRN CCOCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000001685334 370577453 /nfs/dbraw/zinc/57/74/53/370577453.db2.gz SCXGAVJIYIXEAJ-UHFFFAOYSA-N 0 0 284.224 1.696 40 5 CDBBRN NC(=O)c1ccc(CNc2ncc(Cl)cc2[N+](=O)[O-])o1 ZINC000153894177 374159161 /nfs/dbraw/zinc/15/91/61/374159161.db2.gz XGXUFXLYLHWQRX-UHFFFAOYSA-N 0 0 296.670 1.947 40 5 CDBBRN O=[N+]([O-])c1cc(-n2cnnc2)ccc1N1CCOCC1 ZINC000070461788 296497404 /nfs/dbraw/zinc/49/74/04/296497404.db2.gz AHPSBWSXHAGTDB-UHFFFAOYSA-N 0 0 275.268 1.012 40 5 CDBBRN CC(=O)OCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000005053099 170061836 /nfs/dbraw/zinc/06/18/36/170061836.db2.gz DZWCQIALYGCKDP-UHFFFAOYSA-N 0 0 269.213 1.478 40 5 CDBBRN Cc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1N ZINC000005411334 170096053 /nfs/dbraw/zinc/09/60/53/170096053.db2.gz VUHYLOWQLURWRK-UHFFFAOYSA-N 0 0 265.298 1.501 40 5 CDBBRN COC(=O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1 ZINC000050070887 277086817 /nfs/dbraw/zinc/08/68/17/277086817.db2.gz IHUGHLAIFLPIPC-NSHDSACASA-N 0 0 250.254 1.737 40 5 CDBBRN CCOC(=O)[C@H]1Oc2ccc([N+](=O)[O-])c3c2[C@@]1(O)CCC3 ZINC000001617857 279622995 /nfs/dbraw/zinc/62/29/95/279622995.db2.gz AIZMJZINKYFYRF-OCCSQVGLSA-N 0 0 293.275 1.443 40 5 CDBBRN [O-][n+]1c2[nH]c3ccccc3c2[n+]([O-])c2ccccc21 ZINC000001667009 355945240 /nfs/dbraw/zinc/94/52/40/355945240.db2.gz HCODANXBHARKGJ-UHFFFAOYSA-N 0 0 251.245 1.741 40 5 CDBBRN CC(C)[C@@]1(C)NC(c2ccccc2[N+](=O)[O-])=NC1=O ZINC000024718241 358856848 /nfs/dbraw/zinc/85/68/48/358856848.db2.gz QZPSLIGHQNEJTG-CYBMUJFWSA-N 0 0 261.281 1.886 40 5 CDBBRN CCOC(=O)c1c(N)nc(N)c2cc([N+](=O)[O-])ccc21 ZINC000224841289 189742556 /nfs/dbraw/zinc/74/25/56/189742556.db2.gz YCWAXJAOWPJHFN-UHFFFAOYSA-N 0 0 276.252 1.484 40 5 CDBBRN Cc1cccc([N+](=O)[O-])c1C(=O)NCCC(C)(C)O ZINC000225563149 189757225 /nfs/dbraw/zinc/75/72/25/189757225.db2.gz XUJVDEKRONRYCW-UHFFFAOYSA-N 0 0 266.297 1.794 40 5 CDBBRN COc1c(OC(C)=O)cc(Cl)c(C=O)c1[N+](=O)[O-] ZINC000001621452 370123150 /nfs/dbraw/zinc/12/31/50/370123150.db2.gz ZTGXEBKIAXZCRD-UHFFFAOYSA-N 0 0 273.628 1.995 40 5 CDBBRN CS(=O)(=O)c1sc(N)nc1-c1cccc([N+](=O)[O-])c1 ZINC000096532969 390541543 /nfs/dbraw/zinc/54/15/43/390541543.db2.gz ITVSNDNBIMRSDP-UHFFFAOYSA-N 0 0 299.333 1.704 40 5 CDBBRN COC(=O)[C@]12C[C@H]3C[C@H](C[C@@H](C1)C3([N+](=O)[O-])[N+](=O)[O-])C2 ZINC000217418205 291992692 /nfs/dbraw/zinc/99/26/92/291992692.db2.gz YDTIVVNGPGKAFR-WJILXUHTSA-N 0 0 284.268 1.235 40 5 CDBBRN COC(=O)[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2C)C1 ZINC000045953587 175388846 /nfs/dbraw/zinc/38/88/46/175388846.db2.gz WIERXIRNWVQVSN-SECBINFHSA-N 0 0 278.264 1.429 40 5 CDBBRN C[C@@H]1C[C@@H]1NC(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1 ZINC000072094760 176314743 /nfs/dbraw/zinc/31/47/43/176314743.db2.gz LJTWJGJYXAIDMI-HQJQHLMTSA-N 0 0 298.320 1.137 40 5 CDBBRN COC(=O)N1CCN(Cc2c(F)cccc2[N+](=O)[O-])CC1 ZINC000078440870 177341713 /nfs/dbraw/zinc/34/17/13/177341713.db2.gz HAYXNJMCNMAHKC-UHFFFAOYSA-N 0 0 297.286 1.618 40 5 CDBBRN Cc1ccc(NC(=O)CN2CCCC2)cc1[N+](=O)[O-] ZINC000016445370 262043653 /nfs/dbraw/zinc/04/36/53/262043653.db2.gz ZLIUKQMISDFSHJ-UHFFFAOYSA-N 0 0 263.297 1.938 40 5 CDBBRN O=C(NC1CC1)[C@@H]1CCCN1c1cccc(F)c1[N+](=O)[O-] ZINC000134894718 356453840 /nfs/dbraw/zinc/45/38/40/356453840.db2.gz UMVJMZNMKWYEPS-LBPRGKRZSA-N 0 0 293.298 1.981 40 5 CDBBRN O=c1oc2ccccc2c(NCCO)c1[N+](=O)[O-] ZINC000013634426 357215048 /nfs/dbraw/zinc/21/50/48/357215048.db2.gz LMWQULDDYOFSED-UHFFFAOYSA-N 0 0 250.210 1.105 40 5 CDBBRN CCN(Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000070980030 357183579 /nfs/dbraw/zinc/18/35/79/357183579.db2.gz YVPDYEGQCNQYFT-CYBMUJFWSA-N 0 0 298.364 1.604 40 5 CDBBRN O=C1CCN[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)N1 ZINC000408739133 360051019 /nfs/dbraw/zinc/05/10/19/360051019.db2.gz YBPPUEXMPGTBGY-JTQLQIEISA-N 0 0 255.661 1.356 40 5 CDBBRN CN(N)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000005913473 363817125 /nfs/dbraw/zinc/81/71/25/363817125.db2.gz YHMPPBDUKOFCAF-UHFFFAOYSA-N 0 0 280.162 1.832 40 5 CDBBRN Cn1nnnc1SCc1c[nH]c2cc([N+](=O)[O-])ccc12 ZINC000059472547 375944956 /nfs/dbraw/zinc/94/49/56/375944956.db2.gz RYPKPUWMPIXIIS-UHFFFAOYSA-N 0 0 290.308 1.892 40 5 CDBBRN COCC1CCN(Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000079002269 390984521 /nfs/dbraw/zinc/98/45/21/390984521.db2.gz XFCPMZJCDJJAES-UHFFFAOYSA-N 0 0 254.290 1.107 40 5 CDBBRN CCOC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC ZINC000045957634 175389360 /nfs/dbraw/zinc/38/93/60/175389360.db2.gz GVJBGUDLJFFTTB-UHFFFAOYSA-N 0 0 268.269 1.846 40 5 CDBBRN CC1=CC=C[C@@H](Oc2ncnc(N)c2[N+](=O)[O-])[C@H]1C ZINC000026802674 278494005 /nfs/dbraw/zinc/49/40/05/278494005.db2.gz JMUHVVLSAARLND-DTWKUNHWSA-N 0 0 262.269 1.867 40 5 CDBBRN Cc1nc(CNC(=O)c2ccc([N+](=O)[O-])cc2)no1 ZINC000072846892 342556509 /nfs/dbraw/zinc/55/65/09/342556509.db2.gz LWBZQBAXLNEXBF-UHFFFAOYSA-N 0 0 262.225 1.216 40 5 CDBBRN CCN(CC)S(=O)(=O)Cc1cccc([N+](=O)[O-])c1 ZINC000020050108 374841078 /nfs/dbraw/zinc/84/10/78/374841078.db2.gz YMUSESDBVZHAMZ-UHFFFAOYSA-N 0 0 272.326 1.766 40 5 CDBBRN O=C(NCCN1CCOCC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000026780124 376317535 /nfs/dbraw/zinc/31/75/35/376317535.db2.gz CNMJECGLTQPMMX-UHFFFAOYSA-N 0 0 294.311 1.049 40 5 CDBBRN CCS(=O)(=O)[C@@H]1C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000096510166 390530203 /nfs/dbraw/zinc/53/02/03/390530203.db2.gz VGKMGOIJEMBPNT-GHMZBOCLSA-N 0 0 255.295 1.885 40 5 CDBBRN CC[C@H]([C@@H](O)c1cccc([N+](=O)[O-])c1)S(=O)(=O)CC ZINC000096519559 390535533 /nfs/dbraw/zinc/53/55/33/390535533.db2.gz FBZARXJSNMVVIV-NEPJUHHUSA-N 0 0 287.337 1.842 40 5 CDBBRN CCn1ncc([N+](=O)[O-])c1C(=O)N1CCC[C@@H](C)C1 ZINC000002780281 391730048 /nfs/dbraw/zinc/73/00/48/391730048.db2.gz WUWPXGSLZUFEAJ-SECBINFHSA-N 0 0 266.301 1.683 40 5 CDBBRN O=[N+]([O-])c1cc(Cl)ccc1NCCn1cnnc1 ZINC000045958812 175389331 /nfs/dbraw/zinc/38/93/31/175389331.db2.gz IEKLBUWTVWDURD-UHFFFAOYSA-N 0 0 267.676 1.952 40 5 CDBBRN Cc1ccc([N+](=O)[O-])cc1OS(=O)(=O)N(C)C ZINC000049334091 175473298 /nfs/dbraw/zinc/47/32/98/175473298.db2.gz KBFHLKTVDYKEAF-UHFFFAOYSA-N 0 0 260.271 1.088 40 5 CDBBRN CCN(C[C@H](C)C(N)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000058440886 175625598 /nfs/dbraw/zinc/62/55/98/175625598.db2.gz YEBHWDXWIGHFPV-VIFPVBQESA-N 0 0 294.311 1.570 40 5 CDBBRN CS(=O)(=O)[C@H]1CCC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000077235860 177236948 /nfs/dbraw/zinc/23/69/48/177236948.db2.gz ZLTAVUQCVJRQKB-KOLCDFICSA-N 0 0 299.352 1.758 40 5 CDBBRN Cc1nn(C)c(NCCCOC2CCOCC2)c1[N+](=O)[O-] ZINC000078338908 177333960 /nfs/dbraw/zinc/33/39/60/177333960.db2.gz XRMFZJDGIWDTMO-UHFFFAOYSA-N 0 0 298.343 1.634 40 5 CDBBRN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC=CCC2)cc1 ZINC000000335982 280369680 /nfs/dbraw/zinc/36/96/80/280369680.db2.gz KXEZTIJADUKFGE-UHFFFAOYSA-N 0 0 282.321 1.936 40 5 CDBBRN O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C(Cl)N2 ZINC000095096755 280370268 /nfs/dbraw/zinc/37/02/68/280370268.db2.gz WNSZRAMJIPQQBJ-UHFFFAOYSA-N 0 0 261.646 1.304 40 5 CDBBRN C[C@@H]1CN(c2c(C(=O)[O-])cccc2[N+](=O)[O-])CC[NH2+]1 ZINC000006733650 288255368 /nfs/dbraw/zinc/25/53/68/288255368.db2.gz KYYUCJDXASXGPX-MRVPVSSYSA-N 0 0 265.269 1.091 40 5 CDBBRN COC(=O)[C@@H]1C[C@H](O)CN1Cc1cccc([N+](=O)[O-])c1C ZINC000158745934 188391541 /nfs/dbraw/zinc/39/15/41/188391541.db2.gz FHKDRSCIMSELFL-AAEUAGOBSA-N 0 0 294.307 1.011 40 5 CDBBRN CC(C)C(=O)NC(=S)NNc1ccc([N+](=O)[O-])cc1 ZINC000014257564 358976991 /nfs/dbraw/zinc/97/69/91/358976991.db2.gz VDLYKILPWDRUHI-UHFFFAOYSA-N 0 0 282.325 1.568 40 5 CDBBRN COC(=O)c1cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c1 ZINC000026508462 370676247 /nfs/dbraw/zinc/67/62/47/370676247.db2.gz OEVBZFLQEMIXOS-UHFFFAOYSA-N 0 0 256.170 1.298 40 5 CDBBRN O=[N+]([O-])c1ccc(Cn2c(CO)c[nH]c2=S)cc1 ZINC000012649004 374556642 /nfs/dbraw/zinc/55/66/42/374556642.db2.gz KHWHBHFUZBUCJW-UHFFFAOYSA-N 0 0 265.294 1.994 40 5 CDBBRN O=C([O-])[C@]1(Cc2ccccc2[N+](=O)[O-])CCC[NH2+]1 ZINC000004241048 304213406 /nfs/dbraw/zinc/21/34/06/304213406.db2.gz ZRZRSTPZRDZVOH-GFCCVEGCSA-N 0 0 250.254 1.344 40 5 CDBBRN O=C1[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000013590398 285012734 /nfs/dbraw/zinc/01/27/34/285012734.db2.gz LOSCZVODBPQGOD-USZNOCQGSA-N 0 0 286.243 1.038 40 5 CDBBRN O=C(NC1CC1)[C@H]1CCCN1c1cccc(F)c1[N+](=O)[O-] ZINC000134894697 390221286 /nfs/dbraw/zinc/22/12/86/390221286.db2.gz UMVJMZNMKWYEPS-GFCCVEGCSA-N 0 0 293.298 1.981 40 5 CDBBRN Nc1c([N+](=O)[O-])c(CCC2CCCCC2)nn1CCO ZINC000096527780 390538998 /nfs/dbraw/zinc/53/89/98/390538998.db2.gz UIMVIEVETPQTSG-UHFFFAOYSA-N 0 0 282.344 1.879 40 5 CDBBRN O=[N+]([O-])c1ccc(O[C@H]2CCS(=O)(=O)C2)cc1 ZINC000005896110 170151299 /nfs/dbraw/zinc/15/12/99/170151299.db2.gz MBZKJSSNDOHCRH-JTQLQIEISA-N 0 0 257.267 1.161 40 5 CDBBRN CCCCCn1ccc2nc3ccn(N)c(=O)c3cc2c1=O ZINC000040398607 174253340 /nfs/dbraw/zinc/25/33/40/174253340.db2.gz PJFPRMSEIRIUAA-UHFFFAOYSA-N 0 0 298.346 1.615 40 5 CDBBRN Nc1ccc2nc3c4ccccc4c(=O)n-3[nH]c2c1 ZINC000001735501 279702331 /nfs/dbraw/zinc/70/23/31/279702331.db2.gz HNHSNDPCYXOQSW-UHFFFAOYSA-N 0 0 250.261 1.887 40 5 CDBBRN COc1ccc(S(=O)(=O)n2c(C)ncc2[N+](=O)[O-])cc1 ZINC000036636286 695843622 /nfs/dbraw/zinc/84/36/22/695843622.db2.gz DIZYLFORPURWJT-UHFFFAOYSA-N 0 0 297.292 1.345 40 5 CDBBRN COC(=O)Cc1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000104187609 185920111 /nfs/dbraw/zinc/92/01/11/185920111.db2.gz HVJMKVJDEGUEKN-UITAMQMPSA-N 0 0 263.209 1.016 40 5 CDBBRN NC(=O)c1nsc(-c2ccc([N+](=O)[O-])cc2)c1N ZINC000001584223 283395817 /nfs/dbraw/zinc/39/58/17/283395817.db2.gz KDDAOCSYJUVIHH-UHFFFAOYSA-N 0 0 264.266 1.399 40 5 CDBBRN Cn1cc([N+](=O)[O-])nc1C(=O)C(Cl)(Cl)Cl ZINC000071788594 358870903 /nfs/dbraw/zinc/87/09/03/358870903.db2.gz INKVZBLTZFTRTH-UHFFFAOYSA-N 0 0 272.475 1.881 40 5 CDBBRN CC(C)(C)NC(=S)NN=c1[nH]cccc1[N+](=O)[O-] ZINC000408588019 359978649 /nfs/dbraw/zinc/97/86/49/359978649.db2.gz VXLVTVRETDYRDB-UHFFFAOYSA-N 0 0 269.330 1.579 40 5 CDBBRN CCc1c(O)nc(-c2ccc([N+](=O)[O-])cc2)oc1=O ZINC000016161168 366794543 /nfs/dbraw/zinc/79/45/43/366794543.db2.gz CGEZCOMERBGLNE-UHFFFAOYSA-N 0 0 262.221 1.878 40 5 CDBBRN O=Cc1cnc(COc2ccccc2[N+](=O)[O-])nc1 ZINC000217377548 364852510 /nfs/dbraw/zinc/85/25/10/364852510.db2.gz FYVMGPMYFXBAHI-UHFFFAOYSA-N 0 0 259.221 1.776 40 5 CDBBRN CSc1n[n+]2cnc3ccc(Cl)cc3c2c(=O)[n-]1 ZINC000588227781 364861357 /nfs/dbraw/zinc/86/13/57/364861357.db2.gz VAGMYZNCSVTLPS-UHFFFAOYSA-O 0 0 279.732 1.432 40 5 CDBBRN CCN1CCO[C@@H](COc2ccccc2[N+](=O)[O-])C1 ZINC000217500634 189710416 /nfs/dbraw/zinc/71/04/16/189710416.db2.gz IQHSPEVPUFNAPL-LLVKDONJSA-N 0 0 266.297 1.694 40 5 CDBBRN C[C@H]1CCCCN1S(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1 ZINC000037393926 368312559 /nfs/dbraw/zinc/31/25/59/368312559.db2.gz NLQWQOYOINBACJ-VIFPVBQESA-N 0 0 299.352 1.740 40 5 CDBBRN CC(C)[C@@](C)(O)CNC(=O)c1cc(F)ccc1[N+](=O)[O-] ZINC000075254358 368606966 /nfs/dbraw/zinc/60/69/66/368606966.db2.gz BCGWWQHWVFZTIX-ZDUSSCGKSA-N 0 0 284.287 1.871 40 5 CDBBRN COc1cc([N+](=O)[O-])c(OC)cc1NC(=O)C1CC1 ZINC000012710767 374567225 /nfs/dbraw/zinc/56/72/25/374567225.db2.gz WQDQKCVFOGXRTL-UHFFFAOYSA-N 0 0 266.253 1.961 40 5 CDBBRN CC(C)(C)[S@](=O)CCNC(=O)c1ccccc1[N+](=O)[O-] ZINC000079001861 374754231 /nfs/dbraw/zinc/75/42/31/374754231.db2.gz KEBXFEHVNULNOY-FQEVSTJZSA-N 0 0 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CDBBRN O=C([O-])C[N@H+](Cc1ccc([N+](=O)[O-])cc1)C1CC1 ZINC000037598061 369224734 /nfs/dbraw/zinc/22/47/34/369224734.db2.gz UMMCFHVNCUVSAC-UHFFFAOYSA-N 0 0 250.254 1.644 40 5 CDBBRN CC[C@@H](CO)NC(=O)/C=C/c1ccccc1[N+](=O)[O-] ZINC000001601535 369882726 /nfs/dbraw/zinc/88/27/26/369882726.db2.gz VDQMNPXXXOKWJV-AEZGRPFRSA-N 0 0 264.281 1.495 40 5 CDBBRN CC1(C)NC(=S)N(c2ccc([N+](=O)[O-])cc2)N1 ZINC000225352077 374250828 /nfs/dbraw/zinc/25/08/28/374250828.db2.gz QLVYECRCZAHDOE-UHFFFAOYSA-N 0 0 252.299 1.530 40 5 CDBBRN CCCC(=O)NC(=S)NNc1ccc([N+](=O)[O-])cc1 ZINC000009140597 374257453 /nfs/dbraw/zinc/25/74/53/374257453.db2.gz GADYCTXABDTACE-UHFFFAOYSA-N 0 0 282.325 1.713 40 5 CDBBRN CC(=O)NCCOc1ccc([N+](=O)[O-])cc1Cl ZINC000001750805 374371981 /nfs/dbraw/zinc/37/19/81/374371981.db2.gz SZBZREXWXLEVTH-UHFFFAOYSA-N 0 0 258.661 1.763 40 5 CDBBRN CN1CCO[C@@H](COc2ccccc2[N+](=O)[O-])C1 ZINC000217500225 375659070 /nfs/dbraw/zinc/65/90/70/375659070.db2.gz CZWUOQOVDXNAPV-SNVBAGLBSA-N 0 0 252.270 1.304 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VWWPUQOUUFIUSB-UHFFFAOYSA-N 0 0 299.699 1.616 40 5 CDBBRN COCCN(C)C(=O)c1c(Cl)cccc1[N+](=O)[O-] ZINC000078876599 177399786 /nfs/dbraw/zinc/39/97/86/177399786.db2.gz RCSFCJAGOFAXDT-UHFFFAOYSA-N 0 0 272.688 1.967 40 5 CDBBRN CCCCn1nnnc1NCc1cccc([N+](=O)[O-])c1 ZINC000007262204 261378120 /nfs/dbraw/zinc/37/81/20/261378120.db2.gz CGXGRDBSOPAUDP-UHFFFAOYSA-N 0 0 276.300 1.994 40 5 CDBBRN O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12 ZINC000006092269 280390835 /nfs/dbraw/zinc/39/08/35/280390835.db2.gz MPXAWSABMVLIBU-UHFFFAOYSA-N 0 0 260.201 1.769 40 5 biogenic,in-vitro CDBBRN CC(C)[C@@H](C)NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000192649105 189626622 /nfs/dbraw/zinc/62/66/22/189626622.db2.gz QUKAPWMCUGIWMD-SECBINFHSA-N 0 0 272.326 1.918 40 5 CDBBRN CCOCC(=O)NCc1cccc([N+](=O)[O-])c1C ZINC000225577003 189757817 /nfs/dbraw/zinc/75/78/17/189757817.db2.gz JOXPWHDOHVLNQF-UHFFFAOYSA-N 0 0 252.270 1.556 40 5 CDBBRN CNC(=O)[C@H](Nc1cc(F)ccc1[N+](=O)[O-])C(C)C ZINC000302823712 375258376 /nfs/dbraw/zinc/25/83/76/375258376.db2.gz VHMAGGZHQSTJEU-LLVKDONJSA-N 0 0 269.276 1.916 40 5 CDBBRN COc1c(OC(C)=O)ccc(C(C)=O)c1[N+](=O)[O-] ZINC000075629452 390676116 /nfs/dbraw/zinc/67/61/16/390676116.db2.gz GZBSZZNAYCTRNV-UHFFFAOYSA-N 0 0 253.210 1.731 40 5 CDBBRN C[C@@H]1CN(c2ccc([N+](=O)[O-])c(N)n2)C[C@@H](C)O1 ZINC000167771856 391221335 /nfs/dbraw/zinc/22/13/35/391221335.db2.gz CVEAXXBKEOXWHB-HTQZYQBOSA-N 0 0 252.274 1.186 40 5 CDBBRN CN1C[C@H](O)C[C@H]1c1nc(-c2cccc([N+](=O)[O-])c2)no1 ZINC000015675071 391477787 /nfs/dbraw/zinc/47/77/87/391477787.db2.gz FEDVXSIXQLDIBR-MNOVXSKESA-N 0 0 290.279 1.382 40 5 biogenic,in-vitro CDBBRN Cc1nn([C@@H](C)C(=O)N[C@H](C)[C@@H]2CCCO2)cc1[N+](=O)[O-] ZINC000006399503 170198342 /nfs/dbraw/zinc/19/83/42/170198342.db2.gz RXLIUSMZLKZTSX-SCVCMEIPSA-N 0 0 296.327 1.344 40 5 CDBBRN COC(=O)C(C(=O)OC)c1ccc(F)cc1[N+](=O)[O-] ZINC000033979856 171828421 /nfs/dbraw/zinc/82/84/21/171828421.db2.gz YGMYINIHIYQFHB-UHFFFAOYSA-N 0 0 271.200 1.164 40 5 CDBBRN COC(=O)c1cnn(-c2ccccc2[N+](=O)[O-])c1N ZINC000071978691 176307346 /nfs/dbraw/zinc/30/73/46/176307346.db2.gz QUAHMFAFOCASMT-UHFFFAOYSA-N 0 0 262.225 1.149 40 5 CDBBRN Cn1cnc([N+](=O)[O-])c1Nc1ccc2n[nH]cc2c1 ZINC000072303130 176365677 /nfs/dbraw/zinc/36/56/77/176365677.db2.gz XZCZTYZNFKTFMZ-UHFFFAOYSA-N 0 0 258.241 1.948 40 5 CDBBRN C[C@@](O)(CNC(=O)c1ccc([N+](=O)[O-])o1)c1cccs1 ZINC000077181579 177231189 /nfs/dbraw/zinc/23/11/89/177231189.db2.gz LAEBWGYOUPGQRS-GFCCVEGCSA-N 0 0 296.304 1.887 40 5 CDBBRN NC(=O)N1CCCN(c2ccc(F)cc2[N+](=O)[O-])CC1 ZINC000060363059 295063343 /nfs/dbraw/zinc/06/33/43/295063343.db2.gz YWEARMUYKPPARJ-UHFFFAOYSA-N 0 0 282.275 1.325 40 5 CDBBRN CCOC(=O)C[C@H](n1cc([N+](=O)[O-])cn1)C(F)(F)F ZINC000685936579 539098871 /nfs/dbraw/zinc/09/88/71/539098871.db2.gz HYSJLJMAQIIUJI-ZETCQYMHSA-N 0 0 281.190 1.848 40 5 CDBBRN CCOC(=O)c1n[nH]c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000085385678 179046328 /nfs/dbraw/zinc/04/63/28/179046328.db2.gz KBWKBGADAMWELV-UHFFFAOYSA-N 0 0 262.225 1.557 40 5 CDBBRN CC(C)n1cc([N+](=O)[O-])c(NC[C@H]2CCCO2)n1 ZINC000095098505 365900024 /nfs/dbraw/zinc/90/00/24/365900024.db2.gz IVVMVMTXCVNXST-SECBINFHSA-N 0 0 254.290 1.963 40 5 CDBBRN CCc1nc(CNC(=O)c2ccc([N+](=O)[O-])cc2)no1 ZINC000033632016 348738247 /nfs/dbraw/zinc/73/82/47/348738247.db2.gz WENRKLMDTCNBQX-UHFFFAOYSA-N 0 0 276.252 1.470 40 5 CDBBRN COC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)OC ZINC000000056720 358037788 /nfs/dbraw/zinc/03/77/88/358037788.db2.gz WKQDFBKYIAEZEP-UHFFFAOYSA-N 0 0 265.221 1.324 40 5 CDBBRN COc1ccc(F)c([C@@H]2NC(=O)CC[C@H]2[N+](=O)[O-])c1 ZINC000013992173 358821197 /nfs/dbraw/zinc/82/11/97/358821197.db2.gz NYRKYDQLOLYPTG-PWSUYJOCSA-N 0 0 268.244 1.431 40 5 CDBBRN COC(=O)c1cc([N+](=O)[O-])ccc1N1C[C@@H](C)O[C@@H](C)C1 ZINC000029218978 359295613 /nfs/dbraw/zinc/29/56/13/359295613.db2.gz GIFOIRRWFBNKSK-AOOOYVTPSA-N 0 0 294.307 1.995 40 5 CDBBRN CC(C)[C@H](C)NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000023994004 359526982 /nfs/dbraw/zinc/52/69/82/359526982.db2.gz JQSXQTSOKNGRSR-VIFPVBQESA-N 0 0 272.326 1.918 40 5 CDBBRN O=c1[nH]n2cnnc2c(C=Cc2ccc(O)cc2)c1[N+](=O)[O-] ZINC000016400221 373419010 /nfs/dbraw/zinc/41/90/10/373419010.db2.gz WGMBWVSKALTGLW-ZZXKWVIFSA-N 0 0 299.246 1.614 40 5 CDBBRN O=C(CCn1ccc([N+](=O)[O-])n1)N1CCCCCC1 ZINC000002777976 375321844 /nfs/dbraw/zinc/32/18/44/375321844.db2.gz PRJNQOHQFBVIKQ-UHFFFAOYSA-N 0 0 266.301 1.584 40 5 CDBBRN CC(C)(C)CNC(=O)C(C)(C)n1cnc([N+](=O)[O-])c1 ZINC000504745611 375683248 /nfs/dbraw/zinc/68/32/48/375683248.db2.gz JXZAXQHWBJSKHO-UHFFFAOYSA-N 0 0 268.317 1.689 40 5 CDBBRN O=[N+]([O-])c1cccc(Cl)c1N1CCS(=O)(=O)CC1 ZINC000292594451 296510933 /nfs/dbraw/zinc/51/09/33/296510933.db2.gz VKSDFFDQAFSOIJ-UHFFFAOYSA-N 0 0 290.728 1.483 40 5 CDBBRN COC(=O)c1cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c1 ZINC000026508819 277424264 /nfs/dbraw/zinc/42/42/64/277424264.db2.gz AITLYVZELNXYDJ-UHFFFAOYSA-N 0 0 269.213 1.356 40 5 CDBBRN CN1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1 ZINC000054566332 523867005 /nfs/dbraw/zinc/86/70/05/523867005.db2.gz OFDQOCAHLLGWNI-AATRIKPKSA-N 0 0 275.308 1.382 40 5 CDBBRN COC(=O)c1c([N+](=O)[O-])c(OC)cc(N(C)C)c1[N+](=O)[O-] ZINC000005333882 362967495 /nfs/dbraw/zinc/96/74/95/362967495.db2.gz FDPGFLMKWRGUKD-UHFFFAOYSA-N 0 0 299.239 1.364 40 5 CDBBRN CN(C)c1ccc(C(=O)N2CCCC2)cc1[N+](=O)[O-] ZINC000017356263 367676512 /nfs/dbraw/zinc/67/65/12/367676512.db2.gz YZYKOEWKOLLVDX-UHFFFAOYSA-N 0 0 263.297 1.897 40 5 CDBBRN C[C@@H](C(=O)[O-])[N@@H+]1CCc2ccc([N+](=O)[O-])cc2C1 ZINC000237514908 370945169 /nfs/dbraw/zinc/94/51/69/370945169.db2.gz ZUIPFXJTUHGKBF-QMMMGPOBSA-N 0 0 250.254 1.426 40 5 CDBBRN Cn1ccnc1N1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000077209559 374249924 /nfs/dbraw/zinc/24/99/24/374249924.db2.gz HJYJJKPTFZOYER-UHFFFAOYSA-N 0 0 288.311 1.050 40 5 CDBBRN Cc1nnc(Sc2ccc([N+](=O)[O-])cc2C(N)=O)[nH]1 ZINC000070462403 374664368 /nfs/dbraw/zinc/66/43/68/374664368.db2.gz AVEWCXPRFWFUGH-UHFFFAOYSA-N 0 0 279.281 1.271 40 5 CDBBRN C[C@@H]1CCCN(C(=O)CCn2ccc([N+](=O)[O-])n2)C1 ZINC000002780868 375324983 /nfs/dbraw/zinc/32/49/83/375324983.db2.gz DKXPEFNTVJHWCX-SNVBAGLBSA-N 0 0 266.301 1.440 40 5 CDBBRN CCOC(=O)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C ZINC000003068440 375527410 /nfs/dbraw/zinc/52/74/10/375527410.db2.gz KXILMLSEGUUHPS-GFCCVEGCSA-N 0 0 294.307 1.912 40 5 CDBBRN COC(=O)c1cc([N+](=O)[O-])c(N2CCOCC2)cc1OC ZINC000045957534 284536320 /nfs/dbraw/zinc/53/63/20/284536320.db2.gz NDSDOUWNDUCWDQ-UHFFFAOYSA-N 0 0 296.279 1.227 40 5 CDBBRN O=C(NCC1(O)CCC1)c1cc(F)ccc1[N+](=O)[O-] ZINC000073878371 378167025 /nfs/dbraw/zinc/16/70/25/378167025.db2.gz ZBKOKAQGERWUMI-UHFFFAOYSA-N 0 0 268.244 1.379 40 5 CDBBRN COc1ccc(NC(=O)c2ccc(CO)o2)cc1[N+](=O)[O-] ZINC000000558845 169668290 /nfs/dbraw/zinc/66/82/90/169668290.db2.gz BAQJTVQVKUDLRK-UHFFFAOYSA-N 0 0 292.247 1.941 40 5 CDBBRN Nc1ncc2nc3c4ccccc4c(=O)cc-3oc2n1 ZINC000001577990 390139274 /nfs/dbraw/zinc/13/92/74/390139274.db2.gz WESKLQRCJAYYJV-UHFFFAOYSA-N 0 0 264.244 1.818 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RAOFJOREWZAVBH-SEYXRHQNSA-N 0 0 277.305 1.665 40 5 CDBBRN C[S@@](=O)c1nncn1-c1ccc(Cl)cc1[N+](=O)[O-] ZINC000225560329 291450982 /nfs/dbraw/zinc/45/09/82/291450982.db2.gz IJSFXEHOORAPIM-GOSISDBHSA-N 0 0 286.700 1.566 40 5 CDBBRN CCOC(CNC(=O)c1cccc([N+](=O)[O-])c1)OCC ZINC000001575680 369372263 /nfs/dbraw/zinc/37/22/63/369372263.db2.gz DDQNCXZIMSLVGW-UHFFFAOYSA-N 0 0 282.296 1.724 40 5 CDBBRN Cc1cc(C)n(C(=N)NC(=O)c2ccc([N+](=O)[O-])cc2)n1 ZINC000013143011 374655545 /nfs/dbraw/zinc/65/55/45/374655545.db2.gz AHIDPQZUUACSIY-UHFFFAOYSA-N 0 0 287.279 1.621 40 5 CDBBRN CC(=O)c1nn(-c2ccccc2[N+](=O)[O-])c(=N)s1 ZINC000003848843 375802252 /nfs/dbraw/zinc/80/22/52/375802252.db2.gz HBGBPZSKZOIPOE-UHFFFAOYSA-N 0 0 264.266 1.524 40 5 CDBBRN O=c1cc(N2CCCC2)[nH]n1-c1ccc([N+](=O)[O-])cc1 ZINC000100038165 285218540 /nfs/dbraw/zinc/21/85/40/285218540.db2.gz GOQYIGNJMNGUBT-UHFFFAOYSA-N 0 0 274.280 1.674 40 5 CDBBRN Cc1c(C(=O)Nc2cccn(C)c2=O)cccc1[N+](=O)[O-] ZINC000074020242 391183982 /nfs/dbraw/zinc/18/39/82/391183982.db2.gz ZDPFFUBLIYUQTO-UHFFFAOYSA-N 0 0 287.275 1.854 40 5 CDBBRN COC(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1[N+](=O)[O-] ZINC000005378303 170091340 /nfs/dbraw/zinc/09/13/40/170091340.db2.gz WSDOGQZHVFNAGE-UHFFFAOYSA-N 0 0 295.251 1.298 40 5 CDBBRN C[C@](O)(CNC(=O)c1ccc([N+](=O)[O-])o1)c1cccs1 ZINC000077181581 177231121 /nfs/dbraw/zinc/23/11/21/177231121.db2.gz LAEBWGYOUPGQRS-LBPRGKRZSA-N 0 0 296.304 1.887 40 5 CDBBRN O=C1CCC[C@@H]2[C@@H]3CCC[N@+]4([O-])CCC[C@@H](CN12)[C@H]34 ZINC000247443847 362111549 /nfs/dbraw/zinc/11/15/49/362111549.db2.gz XVPBINOPNYFXID-MQZQPLMUSA-N 0 0 264.369 1.884 40 5 CDBBRN O=C(Cn1cc([N+](=O)[O-])cn1)c1ccc([N+](=O)[O-])cc1 ZINC000055386861 366292361 /nfs/dbraw/zinc/29/23/61/366292361.db2.gz WYRUJCHZOHXFJD-UHFFFAOYSA-N 0 0 276.208 1.582 40 5 CDBBRN CN1CCN(C(=S)c2cccc([N+](=O)[O-])c2)CC1 ZINC000019842150 358818732 /nfs/dbraw/zinc/81/87/32/358818732.db2.gz HVTDBOQSTZOQOX-UHFFFAOYSA-N 0 0 265.338 1.518 40 5 CDBBRN O=C(CN1CCOCC1)c1cccc([N+](=O)[O-])c1 ZINC000034988950 364460535 /nfs/dbraw/zinc/46/05/35/364460535.db2.gz XKQIXZOKOAWOIY-UHFFFAOYSA-N 0 0 250.254 1.110 40 5 CDBBRN COc1cc(/C=C2\CCOC2=O)c([N+](=O)[O-])cc1OC ZINC000001653796 370455118 /nfs/dbraw/zinc/45/51/18/370455118.db2.gz VQQQXNNQIYCWKZ-VMPITWQZSA-N 0 0 279.248 1.942 40 5 CDBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)CN1CCOCC1 ZINC000019805484 374793093 /nfs/dbraw/zinc/79/30/93/374793093.db2.gz IHQBBXADHZRQHW-UHFFFAOYSA-N 0 0 279.296 1.174 40 5 CDBBRN COC[C@H](C)NC(=O)Cc1ccccc1[N+](=O)[O-] ZINC000005671511 170126376 /nfs/dbraw/zinc/12/63/76/170126376.db2.gz QEGSURZXOOKNLU-VIFPVBQESA-N 0 0 252.270 1.288 40 5 CDBBRN O=[N+]([O-])c1ccccc1S(=O)(=O)C(F)(F)F ZINC000006884693 170253403 /nfs/dbraw/zinc/25/34/03/170253403.db2.gz KEBPUJYVEYARGZ-UHFFFAOYSA-N 0 0 255.173 1.888 40 5 CDBBRN O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1CSCN1 ZINC000020373670 171169410 /nfs/dbraw/zinc/16/94/10/171169410.db2.gz UUOHCLPRGWWICU-SECBINFHSA-N 0 0 253.283 1.196 40 5 CDBBRN CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc([N+](=O)[O-])o2)C1 ZINC000035153110 172015661 /nfs/dbraw/zinc/01/56/61/172015661.db2.gz RZVBYOJYIZMYAC-SECBINFHSA-N 0 0 296.279 1.603 40 5 CDBBRN CCOC(=O)[C@@H]1CC(=O)N(c2cc([N+](=O)[O-])ccc2C)C1 ZINC000045953530 175388657 /nfs/dbraw/zinc/38/86/57/175388657.db2.gz IHHMZQCENIISSI-SNVBAGLBSA-N 0 0 292.291 1.819 40 5 CDBBRN CN(C)C(=O)c1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-] ZINC000006605593 1164736993 /nfs/dbraw/zinc/73/69/93/1164736993.db2.gz JKWVUNPJXLHTTN-UHFFFAOYSA-N 0 0 257.177 1.344 40 5 CDBBRN