smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(CC)[C@H]1O[C@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]2CCCC[C@@H]21 ZINC000000032589 563967501 /nfs/dbraw/zinc/96/75/01/563967501.db2.gz JZAOGXMHBXOVBR-WJFTUGDTSA-N 0 0 333.428 5.004 40 5 EKBBRN C/C(=C/c1ccccc1OCc1ccc(Cl)cc1Cl)[N+](=O)[O-] ZINC000000312727 209530103 /nfs/dbraw/zinc/53/01/03/209530103.db2.gz ZNLGKJYRZQZIGN-FLIBITNWSA-N 0 0 338.190 5.210 40 5 EKBBRN Cc1cccc(-c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c(C)c2)c1 ZINC000000348276 563991342 /nfs/dbraw/zinc/99/13/42/563991342.db2.gz OJXQQLSMPKLFEL-UHFFFAOYSA-N 0 0 347.370 5.098 40 5 EKBBRN Cc1ccc(-c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])c(C)c2)cc1 ZINC000000348406 563991331 /nfs/dbraw/zinc/99/13/31/563991331.db2.gz BBZOXMOKCSRTCN-UHFFFAOYSA-N 0 0 347.370 5.098 40 5 EKBBRN CC[C@@H](C)c1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000000568917 257869723 /nfs/dbraw/zinc/86/97/23/257869723.db2.gz IQTVIHQYKOCKKH-LLVKDONJSA-N 0 0 332.787 5.014 40 5 EKBBRN CC[C@H](C)c1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000000568918 564023227 /nfs/dbraw/zinc/02/32/27/564023227.db2.gz IQTVIHQYKOCKKH-NSHDSACASA-N 0 0 332.787 5.014 40 5 EKBBRN CC[C@@H](C)c1ccccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000569047 564023220 /nfs/dbraw/zinc/02/32/20/564023220.db2.gz UTFLWLZREHOAIK-LLVKDONJSA-N 0 0 332.787 5.014 40 5 EKBBRN CC[C@H](C)c1ccccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000569048 564023223 /nfs/dbraw/zinc/02/32/23/564023223.db2.gz UTFLWLZREHOAIK-NSHDSACASA-N 0 0 332.787 5.014 40 5 EKBBRN c1ccc2c(c1)-c1cccc3c4c5c(cccc5c-2c13)-c1ccccc1-4 ZINC000001562134 563392026 /nfs/dbraw/zinc/39/20/26/563392026.db2.gz FMKFBRKHHLWKDB-UHFFFAOYSA-N 0 0 326.398 7.288 40 5 in-vitro EKBBRN CCCOc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000001563997 564081638 /nfs/dbraw/zinc/08/16/38/564081638.db2.gz TYYXOPFZUVLXJX-UHFFFAOYSA-N 0 0 340.404 5.174 40 5 EKBBRN Oc1cc(OCCCc2ccc(F)cc2)cc2ccc3ccccc3c12 ZINC000001566276 563392474 /nfs/dbraw/zinc/39/24/74/563392474.db2.gz SFNLKDOYOCIATG-UHFFFAOYSA-N 0 0 346.401 5.849 40 5 EKBBRN Brc1ccc2cc(Br)c3ccccc3c2c1 ZINC000001569643 564093396 /nfs/dbraw/zinc/09/33/96/564093396.db2.gz WCBHODORIADFPZ-UHFFFAOYSA-N 0 0 336.026 5.518 40 5 EKBBRN c1ccc(-c2ccc(-c3cc4ccccc4c4ccccc43)cc2)cc1 ZINC000001578125 563393523 /nfs/dbraw/zinc/39/35/23/563393523.db2.gz RAUDINPFZLMFHV-UHFFFAOYSA-N 0 0 330.430 7.327 40 5 EKBBRN O[C@@](c1ccccc1)(c1c2ccccc2cc2ccccc21)C1CCC1 ZINC000001579021 563393932 /nfs/dbraw/zinc/39/39/32/563393932.db2.gz XAEINYSGQOVCJV-RUZDIDTESA-N 0 0 338.450 6.029 40 5 EKBBRN Cc1c2sc3ccccc3nc-2[nH]c2[nH]c3ccccc3sc1=2 ZINC000001579539 563393914 /nfs/dbraw/zinc/39/39/14/563393914.db2.gz QSACSVXLFRHXOZ-UHFFFAOYSA-N 0 0 335.457 5.906 40 5 EKBBRN Cc1cc2c(cc1C)Nc1oc3ccc4ccccc4c3c(=O)c1C=N2 ZINC000001584730 563394315 /nfs/dbraw/zinc/39/43/15/563394315.db2.gz UNIPQSFXXYTMHM-UHFFFAOYSA-N 0 0 340.382 5.371 40 5 EKBBRN O=[N+]([O-])c1ccc(C=C2C(Cl)=C(Cl)C(Cl)=C2Cl)cc1 ZINC000001592111 564081686 /nfs/dbraw/zinc/08/16/86/564081686.db2.gz IMKHPTXYFMGMDE-UHFFFAOYSA-N 0 0 336.989 5.370 40 5 EKBBRN CCN(CC)CC(=O)c1ccc2cc(Cl)c3ccccc3c2c1 ZINC000001592998 563395111 /nfs/dbraw/zinc/39/51/11/563395111.db2.gz OYZJMPHLDGJSDU-UHFFFAOYSA-N 0 0 325.839 5.171 40 5 EKBBRN CC(=O)N(C(C)=O)c1cc2c3ccccc3ccc2c2ccccc21 ZINC000001599976 563395762 /nfs/dbraw/zinc/39/57/62/563395762.db2.gz IUQXNZVUHAJIHV-UHFFFAOYSA-N 0 0 327.383 5.046 40 5 EKBBRN CC(=O)Oc1cc2c(c3ccc4ccccc4c13)CCc1ccccc1-2 ZINC000001599996 563395785 /nfs/dbraw/zinc/39/57/85/563395785.db2.gz CGRHMZVJGZGTAB-UHFFFAOYSA-N 0 0 338.406 5.684 40 5 EKBBRN NC(=O)c1ccc(-c2c3ccccc3cc3c4ccccc4ccc32)cc1 ZINC000001615631 564097131 /nfs/dbraw/zinc/09/71/31/564097131.db2.gz QNFVYQOCJNWWKQ-UHFFFAOYSA-N 0 0 347.417 5.912 40 5 EKBBRN CC(=O)OCc1c2ccccc2c(C)c2c3ccccc3c(F)cc12 ZINC000001617181 563397150 /nfs/dbraw/zinc/39/71/50/563397150.db2.gz BWBNQGMPRXNAEL-UHFFFAOYSA-N 0 0 332.374 5.657 40 5 EKBBRN CCc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])[C@](C)(CC)CC[C@]2(C)CC ZINC000001628466 209769867 /nfs/dbraw/zinc/76/98/67/209769867.db2.gz HWDSSJJCRXPONG-ZWKOTPCHSA-N 0 0 334.416 5.195 40 5 EKBBRN CCc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])[C@](C)(CC)CC[C@@]2(C)CC ZINC000001628467 564081851 /nfs/dbraw/zinc/08/18/51/564081851.db2.gz HWDSSJJCRXPONG-QZTJIDSGSA-N 0 0 334.416 5.195 40 5 EKBBRN CCc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])[C@@](C)(CC)CC[C@]2(C)CC ZINC000001628468 209769049 /nfs/dbraw/zinc/76/90/49/209769049.db2.gz HWDSSJJCRXPONG-ROUUACIJSA-N 0 0 334.416 5.195 40 5 EKBBRN CCc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])[C@@](C)(CC)CC[C@@]2(C)CC ZINC000001633859 564081927 /nfs/dbraw/zinc/08/19/27/564081927.db2.gz HWDSSJJCRXPONG-MSOLQXFVSA-N 0 0 334.416 5.195 40 5 EKBBRN O=C(CSc1nc2ccccc2c2ccccc21)c1ccccc1 ZINC000001653697 563399611 /nfs/dbraw/zinc/39/96/11/563399611.db2.gz QRANKYBGAVSGHQ-UHFFFAOYSA-N 0 0 329.424 5.363 40 5 in-vitro EKBBRN CC1(C)c2cc3c(ccc4ccccc43)cc2C(=O)C(C)(C)C1(C)C ZINC000001661414 563400033 /nfs/dbraw/zinc/40/00/33/563400033.db2.gz KKPBZLKBBAEVQF-UHFFFAOYSA-N 0 0 330.471 6.519 40 5 EKBBRN c1ccc2c(c1)ccc1cc3c4ccccc4c4ccccc4c3cc12 ZINC000001661415 563399997 /nfs/dbraw/zinc/39/99/97/563399997.db2.gz GWBFCDHVRQBXAV-UHFFFAOYSA-N 0 0 328.414 7.453 40 5 EKBBRN c1ccc2c(c1)c1ccccc1c1c3ccccc3c3ccccc3c21 ZINC000001661416 209777022 /nfs/dbraw/zinc/77/70/22/209777022.db2.gz GQDKQZAEQBGVBS-UHFFFAOYSA-N 0 0 328.414 7.453 40 5 EKBBRN CCCC[C@H](CC)C(=O)Oc1c(Cl)cc(Cl)cc1[N+](=O)[O-] ZINC000001669391 564082141 /nfs/dbraw/zinc/08/21/41/564082141.db2.gz AQYAYHIBHJIREO-VIFPVBQESA-N 0 0 334.199 5.023 40 5 EKBBRN Brc1ccc2nc(-c3ccccc3)c3ccccc3c2c1 ZINC000001682306 563402721 /nfs/dbraw/zinc/40/27/21/563402721.db2.gz KYHWYUDFAZLSKD-UHFFFAOYSA-N 0 0 334.216 5.818 40 5 EKBBRN O=[N+]([O-])c1ccc(Oc2ccc(-c3ccccc3)cc2Cl)cc1 ZINC000001684103 564082236 /nfs/dbraw/zinc/08/22/36/564082236.db2.gz QBPFRTRISMTXSS-UHFFFAOYSA-N 0 0 325.751 5.708 40 5 EKBBRN O=C(Nc1ccc2c(ccc3ccccc32)c1)c1ccc([N+](=O)[O-])cc1 ZINC000001687278 201517678 /nfs/dbraw/zinc/51/76/78/201517678.db2.gz NVSSDBKKCGZRRE-UHFFFAOYSA-N 0 0 342.354 5.154 40 5 EKBBRN O=[N+]([O-])c1ccccc1/C=C/C=C1c2ccccc2-c2ccccc21 ZINC000001696180 563984073 /nfs/dbraw/zinc/98/40/73/563984073.db2.gz DAVRONXTELQQCO-VQHVLOKHSA-N 0 0 325.367 5.720 40 5 EKBBRN O=[N+]([O-])c1sc2ccccc2c1/C=C/c1csc2ccccc12 ZINC000001700963 564082826 /nfs/dbraw/zinc/08/28/26/564082826.db2.gz LDRGVJJLPBRUAV-MDZDMXLPSA-N 0 0 337.425 6.195 40 5 EKBBRN O=C(Nc1cc2c3ccccc3ccc2c2ccccc12)C(F)(F)F ZINC000001701553 563404956 /nfs/dbraw/zinc/40/49/56/563404956.db2.gz LJGJMCASWROFLL-UHFFFAOYSA-N 0 0 339.316 5.647 40 5 EKBBRN Clc1ccccc1-c1c2ccccc2cc2ccc3ccccc3c21 ZINC000001702682 563404926 /nfs/dbraw/zinc/40/49/26/563404926.db2.gz PNYLJRZUFGUGBW-UHFFFAOYSA-N 0 0 338.837 7.467 40 5 EKBBRN Clc1ccccc1-c1c2ccccc2cc2c3ccccc3ccc21 ZINC000001702684 563404943 /nfs/dbraw/zinc/40/49/43/563404943.db2.gz HRCNQSVZLRENQR-UHFFFAOYSA-N 0 0 338.837 7.467 40 5 EKBBRN CCCCC(Cl)(CCCC)[C@H](C)Sc1ccc([N+](=O)[O-])cc1 ZINC000001703897 564082853 /nfs/dbraw/zinc/08/28/53/564082853.db2.gz OVACGYHDXYSQAY-AWEZNQCLSA-N 0 0 343.920 6.433 40 5 EKBBRN CC(C)c1cccc(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000001708968 564082836 /nfs/dbraw/zinc/08/28/36/564082836.db2.gz LBWSNEPXIZBNJQ-UHFFFAOYSA-N 0 0 344.367 5.542 40 5 EKBBRN Cc1c2[nH]c3ccccc3c2cc2c1ccnc2-c1ccc(F)cc1 ZINC000001719659 563406848 /nfs/dbraw/zinc/40/68/48/563406848.db2.gz XXYOHHFANIPDBV-UHFFFAOYSA-N 0 0 326.374 5.984 40 5 EKBBRN Cc1c2ccccc2c(C)c2c3ccccc3c(Br)cc12 ZINC000001722282 564130223 /nfs/dbraw/zinc/13/02/23/564130223.db2.gz HYLHIBUUKKWVJI-UHFFFAOYSA-N 0 0 335.244 6.526 40 5 EKBBRN FC(F)(F)c1cccc(Nc2ccc3cnc4ccccc4c3c2)c1 ZINC000001722543 563407194 /nfs/dbraw/zinc/40/71/94/563407194.db2.gz RGRVJPLBZOEZJV-UHFFFAOYSA-N 0 0 338.332 6.150 40 5 EKBBRN CCCCCCc1ccc2c3cccc4cccc(c5cccc1c52)c43 ZINC000001722647 564099106 /nfs/dbraw/zinc/09/91/06/564099106.db2.gz TZZMLMCAAVPEBH-UHFFFAOYSA-N 0 0 336.478 7.860 40 5 EKBBRN O=[N+]([O-])c1ccc(/C=C2\c3ccccc3-c3ccc([N+](=O)[O-])cc32)cc1 ZINC000001724438 564082888 /nfs/dbraw/zinc/08/28/88/564082888.db2.gz NKGMHUXCLKRPBF-YBFXNURJSA-N 0 0 344.326 5.072 40 5 EKBBRN Cc1cc(C)c(Sc2c3ccccc3cc3ccccc32)c(C)c1 ZINC000001725403 563407637 /nfs/dbraw/zinc/40/76/37/563407637.db2.gz NCLQKGXTJIXCEC-UHFFFAOYSA-N 0 0 328.480 7.069 40 5 EKBBRN CC(C)(OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1CC[C@@]2(C)CCCC[C@@H]12 ZINC000001730044 209788741 /nfs/dbraw/zinc/78/87/41/209788741.db2.gz KPIPWMXXKPEFOL-FUHIMQAGSA-N 0 0 345.439 5.137 40 5 EKBBRN O[C@H](c1cccc2ccccc21)c1c2ccccc2cc2ccccc21 ZINC000001730135 563407941 /nfs/dbraw/zinc/40/79/41/563407941.db2.gz XXPSCQAIFNUZFN-RUZDIDTESA-N 0 0 334.418 6.228 40 5 EKBBRN O=[N+]([O-])c1cc(COc2ccc(Cl)c(Cl)c2)ccc1Cl ZINC000001746573 564086239 /nfs/dbraw/zinc/08/62/39/564086239.db2.gz CSFDKIRPXDNFEC-UHFFFAOYSA-N 0 0 332.570 5.134 40 5 EKBBRN Brc1cscc1-c1c2ccccc2cc2ccccc21 ZINC000001763633 563409899 /nfs/dbraw/zinc/40/98/99/563409899.db2.gz YMMAFWCBWXZRSQ-UHFFFAOYSA-N 0 0 339.257 6.484 40 5 EKBBRN Cc1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1[N+](=O)[O-] ZINC000001794284 209793942 /nfs/dbraw/zinc/79/39/42/209793942.db2.gz ACEPFGXNTYAZQI-UHFFFAOYSA-N 0 0 344.455 5.011 40 5 EKBBRN O=[N+]([O-])c1ccc(Oc2ccccc2C2CCCCC2)c([N+](=O)[O-])c1 ZINC000001867114 564088974 /nfs/dbraw/zinc/08/89/74/564088974.db2.gz ZODOSDGTFNNVMC-UHFFFAOYSA-N 0 0 342.351 5.343 40 5 EKBBRN CCCC[C@@H](CC)C(=O)Oc1c(Cl)cc(Cl)cc1[N+](=O)[O-] ZINC000002048212 209814185 /nfs/dbraw/zinc/81/41/85/209814185.db2.gz AQYAYHIBHJIREO-SECBINFHSA-N 0 0 334.199 5.023 40 5 EKBBRN c1ccc2c(c1)ccc1ccc3ccc4ccc5ccccc5c4c3c12 ZINC000002143278 563423799 /nfs/dbraw/zinc/42/37/99/563423799.db2.gz UOYPNWSDSPYOSN-UHFFFAOYSA-N 0 0 328.414 7.453 40 5 in-vitro EKBBRN Nc1ccc(-c2cc(-c3ccccc3)c3c(ccc4ccccc43)n2)cc1 ZINC000002479574 564002166 /nfs/dbraw/zinc/00/21/66/564002166.db2.gz HYXASBVBQMSTOC-UHFFFAOYSA-N 0 0 346.433 6.304 40 5 EKBBRN c1ccc2c(c1)c1ccc3cccc4c5cccc6ccc2c(c65)c1c34 ZINC000002539714 564086554 /nfs/dbraw/zinc/08/65/54/564086554.db2.gz LGERRYPEGFPVAJ-UHFFFAOYSA-N 0 0 326.398 7.481 40 5 EKBBRN CC(C)(C)c1cc2cc(C(C)(C)C)cc([N+](=O)[O-])c2c([N+](=O)[O-])c1 ZINC000002540900 563932632 /nfs/dbraw/zinc/93/26/32/563932632.db2.gz RSYSEHXJSUVBEY-UHFFFAOYSA-N 0 0 330.384 5.251 40 5 EKBBRN c1cc2ccc3c4ccc5cccc6ccc(c7ccc(c1)c2c37)c4c56 ZINC000002558791 563441620 /nfs/dbraw/zinc/44/16/20/563441620.db2.gz WCXXBFNWCCIYQO-UHFFFAOYSA-N 0 0 326.398 7.481 40 5 EKBBRN O=[N+]([O-])c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21 ZINC000002558830 563441618 /nfs/dbraw/zinc/44/16/18/563441618.db2.gz MIKASNJPHHKWQC-UHFFFAOYSA-N 0 0 345.357 6.827 40 5 EKBBRN CCCCCc1ccc(-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000003022796 205633958 /nfs/dbraw/zinc/63/39/58/205633958.db2.gz GBIMQATWMRDBHH-UHFFFAOYSA-N 0 0 337.379 5.045 40 5 EKBBRN c1ccc(-c2cc3cc4ccccc4c4c3c(n2)-c2ccccc2-4)cc1 ZINC000003082543 564155054 /nfs/dbraw/zinc/15/50/54/564155054.db2.gz MGXKAIKYUKRVIH-UHFFFAOYSA-N 0 0 329.402 6.702 40 5 EKBBRN c1ccc2c(c1)ccc1ccc3ccc4ccc5cccnc5c4c3c12 ZINC000003850345 210080281 /nfs/dbraw/zinc/08/02/81/210080281.db2.gz YKQPSLTYQSNMBC-UHFFFAOYSA-N 0 0 329.402 6.848 40 5 EKBBRN O=[N+]([O-])c1ccc2c(c1)[C@@H]1[C@@H]([C@@H]3CC[C@H]1C3)[C@@H](c1ccccc1F)N2 ZINC000004004166 210099207 /nfs/dbraw/zinc/09/92/07/210099207.db2.gz QBSIEWSEDMESAI-CBBVRRJISA-N 0 0 338.382 5.030 40 5 EKBBRN O=[N+]([O-])c1ccc2c(c1)[C@@H]1[C@@H]([C@@H]3CC[C@H]1C3)[C@H](c1ccccc1F)N2 ZINC000004004168 564159946 /nfs/dbraw/zinc/15/99/46/564159946.db2.gz QBSIEWSEDMESAI-RMXLQIEMSA-N 0 0 338.382 5.030 40 5 EKBBRN O=[N+]([O-])c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@@H](c1ccccc1F)N2 ZINC000004004169 564159947 /nfs/dbraw/zinc/15/99/47/564159947.db2.gz QBSIEWSEDMESAI-MSICBTANSA-N 0 0 338.382 5.030 40 5 EKBBRN O=[N+]([O-])c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@H](c1ccccc1F)N2 ZINC000004004170 564159954 /nfs/dbraw/zinc/15/99/54/564159954.db2.gz QBSIEWSEDMESAI-IJOGARHTSA-N 0 0 338.382 5.030 40 5 EKBBRN Cc1cccc(Nc2c3ccccc3c([N+](=O)[O-])cc2[N+](=O)[O-])c1C ZINC000004718367 210258123 /nfs/dbraw/zinc/25/81/23/210258123.db2.gz FTCKRBTYWPVGKU-UHFFFAOYSA-N 0 0 337.335 5.017 40 5 EKBBRN C/C(=C\c1ccccc1OCc1ccc(Cl)cc1Cl)[N+](=O)[O-] ZINC000004718889 210257689 /nfs/dbraw/zinc/25/76/89/210257689.db2.gz ZNLGKJYRZQZIGN-DHZHZOJOSA-N 0 0 338.190 5.210 40 5 EKBBRN O=C(c1ccc([N+](=O)[O-])cc1)N1c2ccccc2Sc2ccccc21 ZINC000004725769 563966139 /nfs/dbraw/zinc/96/61/39/563966139.db2.gz TUBVLHCMQWIBNP-UHFFFAOYSA-N 0 0 348.383 5.038 40 5 in-vivo EKBBRN Cc1cc2c(s1)[C@H]1CCCC[C@@H]1O[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000004745367 563972961 /nfs/dbraw/zinc/97/29/61/563972961.db2.gz GJORDXSPHQSITF-BHYGNILZSA-N 0 0 329.421 5.111 40 5 EKBBRN Cc1cc2c(s1)[C@H]1CCCC[C@H]1O[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000004745372 210266695 /nfs/dbraw/zinc/26/66/95/210266695.db2.gz GJORDXSPHQSITF-USXIJHARSA-N 0 0 329.421 5.111 40 5 EKBBRN COc1ccccc1NC(=O)Nc1cccc2cc3ccccc3nc21 ZINC000004792532 210278249 /nfs/dbraw/zinc/27/82/49/210278249.db2.gz VIMLJZIGZNWHAD-UHFFFAOYSA-N 0 0 343.386 5.041 40 5 EKBBRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)n1c2ccccc2c2ccccc21 ZINC000004839051 210295302 /nfs/dbraw/zinc/29/53/02/210295302.db2.gz LWPHUTVBYVZKQG-SDNWHVSQSA-N 0 0 342.354 5.056 40 5 EKBBRN O=[N+]([O-])[C@H]1[C@@H](c2ccccc2)C12[C@@H]1CCCC[C@@H]1[C@H]1CCCC[C@@H]12 ZINC000004983011 563993564 /nfs/dbraw/zinc/99/35/64/563993564.db2.gz IMMUHDASDOFRHN-HPHRWDEOSA-N 0 0 325.452 5.042 40 5 EKBBRN O=[N+]([O-])[C@H]1[C@H](c2ccccc2)C12[C@@H]1CCCC[C@@H]1[C@H]1CCCC[C@@H]12 ZINC000004983012 210347640 /nfs/dbraw/zinc/34/76/40/210347640.db2.gz IMMUHDASDOFRHN-XFNGJMLVSA-N 0 0 325.452 5.042 40 5 EKBBRN O=[N+]([O-])[C@@H]1[C@@H](c2ccccc2)C12[C@@H]1CCCC[C@@H]1[C@H]1CCCC[C@@H]12 ZINC000004983013 210348379 /nfs/dbraw/zinc/34/83/79/210348379.db2.gz IMMUHDASDOFRHN-AJHVATBNSA-N 0 0 325.452 5.042 40 5 EKBBRN O=[N+]([O-])[C@@H]1[C@H](c2ccccc2)C12[C@@H]1CCCC[C@@H]1[C@H]1CCCC[C@@H]12 ZINC000004983014 210347495 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CC(C)(OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1CC[C@]2(C)CCCC[C@@H]12 ZINC000005201639 564000476 /nfs/dbraw/zinc/00/04/76/564000476.db2.gz KPIPWMXXKPEFOL-UWVAXJGDSA-N 0 0 345.439 5.137 40 5 EKBBRN O=C(Nc1cccc2ccccc21)c1cccc2nc3ccccc3nc21 ZINC000005256968 563524519 /nfs/dbraw/zinc/52/45/19/563524519.db2.gz MKDPPJKEIJHOAW-UHFFFAOYSA-N 0 0 349.393 5.189 40 5 EKBBRN N=c1oc2ccc3ccccc3c2cc1-c1nc2ccccc2s1 ZINC000005379790 563530497 /nfs/dbraw/zinc/53/04/97/563530497.db2.gz MDXKVEKIUALTHH-UHFFFAOYSA-N 0 0 328.396 5.342 40 5 EKBBRN O=C(Nc1cccc2ccccc21)c1ccc2nc3ccccc3nc2c1 ZINC000005379868 564013989 /nfs/dbraw/zinc/01/39/89/564013989.db2.gz QKWMIQJBMKRACN-UHFFFAOYSA-N 0 0 349.393 5.189 40 5 EKBBRN c1cc2c(-c3ccccc3)nc3cc4c(cc3n2c1)oc1ccccc14 ZINC000005463128 564111762 /nfs/dbraw/zinc/11/17/62/564111762.db2.gz RNAZNJARMSUVPG-UHFFFAOYSA-N 0 0 334.378 6.054 40 5 EKBBRN COc1cc2c(c3c1c(=S)c1ccccc1n3C)C=CC(C)(C)O2 ZINC000005463539 563533642 /nfs/dbraw/zinc/53/36/42/563533642.db2.gz 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O=[N+]([O-])c1ccccc1N(C(=S)Nc1ccccc1)c1ccccc1 ZINC000006045589 564065972 /nfs/dbraw/zinc/06/59/72/564065972.db2.gz UANQGYYXLDXBDA-UHFFFAOYSA-N 0 0 349.415 5.130 40 5 EKBBRN CCOc1cc(/C=C/[N+](=O)[O-])ccc1OCc1ccc2ccccc2c1 ZINC000006155536 564125759 /nfs/dbraw/zinc/12/57/59/564125759.db2.gz ZMJNNTRUSWRBJE-VAWYXSNFSA-N 0 0 349.386 5.065 40 5 EKBBRN Cc1cc(C)c(CSc2nc3ccc([N+](=O)[O-])cc3s2)c(C)c1 ZINC000006255218 564083276 /nfs/dbraw/zinc/08/32/76/564083276.db2.gz GOTLSKPSGYLERS-UHFFFAOYSA-N 0 0 344.461 5.422 40 5 EKBBRN CC(C)N(C(=S)Nc1ccc2cc3ccccc3nc2c1)C(C)C ZINC000006349316 564125926 /nfs/dbraw/zinc/12/59/26/564125926.db2.gz CLMGHBVSXBAGRT-UHFFFAOYSA-N 0 0 337.492 5.204 40 5 EKBBRN Cc1ccc(NC(=O)Nc2cc3cccnc3c3ncccc23)cc1C ZINC000006477987 564126006 /nfs/dbraw/zinc/12/60/06/564126006.db2.gz QQOJWDYMKOVUHX-UHFFFAOYSA-N 0 0 342.402 5.044 40 5 EKBBRN O=C(Nc1ccccc1Cl)Nc1cc2cccnc2c2ncccc12 ZINC000006495744 564126048 /nfs/dbraw/zinc/12/60/48/564126048.db2.gz NMSMFUQBDQTZGA-UHFFFAOYSA-N 0 0 348.793 5.080 40 5 EKBBRN Cc1cc(-c2nc3ccccc3nc2C)cc2nc3ccccc3nc12 ZINC000006500892 563570389 /nfs/dbraw/zinc/57/03/89/563570389.db2.gz RODQDBOYYLACEO-UHFFFAOYSA-N 0 0 336.398 5.010 40 5 EKBBRN O[C@](c1ccccc1)(c1c2ccccc2cc2ccccc21)C1CCC1 ZINC000006575671 563573177 /nfs/dbraw/zinc/57/31/77/563573177.db2.gz XAEINYSGQOVCJV-VWLOTQADSA-N 0 0 338.450 6.029 40 5 EKBBRN O[C@@H](c1cccc2ccccc21)c1c2ccccc2cc2ccccc21 ZINC000006576476 563573637 /nfs/dbraw/zinc/57/36/37/563573637.db2.gz XXPSCQAIFNUZFN-VWLOTQADSA-N 0 0 334.418 6.228 40 5 EKBBRN O=c1c2ccccc2c2ncc(-c3ccccc3)c3c4ccccc4n1c32 ZINC000006624406 564090779 /nfs/dbraw/zinc/09/07/79/564090779.db2.gz ZHSJZDAOLZXUBF-UHFFFAOYSA-N 0 0 346.389 5.259 40 5 EKBBRN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)Nc1cccc2ccccc21 ZINC000006864966 564099816 /nfs/dbraw/zinc/09/98/16/564099816.db2.gz OXGLKRYUEFGDNK-UHFFFAOYSA-N 0 0 341.754 5.045 40 5 EKBBRN Cc1ccc([N+](=O)[O-])c(NC(=O)Nc2cccc3ccccc32)c1C ZINC000006922728 564101475 /nfs/dbraw/zinc/10/14/75/564101475.db2.gz ACAVAMKHUWFEAQ-UHFFFAOYSA-N 0 0 335.363 5.009 40 5 EKBBRN C[C@@H](c1ccccc1)n1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21 ZINC000008040513 210886977 /nfs/dbraw/zinc/88/69/77/210886977.db2.gz SSHHDUMAVCBJRR-HNNXBMFYSA-N 0 0 343.386 5.221 40 5 EKBBRN C[C@H](c1ccccc1)n1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21 ZINC000008040514 210887315 /nfs/dbraw/zinc/88/73/15/210887315.db2.gz SSHHDUMAVCBJRR-OAHLLOKOSA-N 0 0 343.386 5.221 40 5 EKBBRN Cc1cc([N+](=O)[O-])ccc1-c1ccc(-c2nc3ccccc3s2)o1 ZINC000008336572 564127267 /nfs/dbraw/zinc/12/72/67/564127267.db2.gz GNGFTZYIDFRDPM-UHFFFAOYSA-N 0 0 336.372 5.440 40 5 EKBBRN Nc1c(Cl)c(Cl)c2c3ccc(Cl)cc3c(=O)[nH]c2c1Cl ZINC000008637624 563634017 /nfs/dbraw/zinc/63/40/17/563634017.db2.gz HEIKRVUIGTXJQX-UHFFFAOYSA-N 0 0 348.016 5.289 40 5 EKBBRN Cc1c2c3ccccc3n(Cc3ccccc3)c2c(C)c2ccncc12 ZINC000013208072 211535724 /nfs/dbraw/zinc/53/57/24/211535724.db2.gz NBZZGVUGOCNNNX-UHFFFAOYSA-N 0 0 336.438 6.008 40 5 EKBBRN Cc1cc(Cc2cccc3ccccc32)nc2c1ccc1ccccc12 ZINC000013221101 563692707 /nfs/dbraw/zinc/69/27/07/563692707.db2.gz HLMWDWGZMMKBGP-UHFFFAOYSA-N 0 0 333.434 6.440 40 5 EKBBRN Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)c1ccc(C(C)(C)C)cc1 ZINC000014258322 564021878 /nfs/dbraw/zinc/02/18/78/564021878.db2.gz NZJQWERYNOORGW-UHFFFAOYSA-N 0 0 346.814 5.106 40 5 EKBBRN CCC(CC)[C@@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]2CCCC[C@@H]21 ZINC000015219097 564056087 /nfs/dbraw/zinc/05/60/87/564056087.db2.gz JZAOGXMHBXOVBR-RDGPPVDQSA-N 0 0 333.428 5.004 40 5 EKBBRN CCC(CC)[C@H]1O[C@@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]2CCCC[C@@H]21 ZINC000015219101 564056075 /nfs/dbraw/zinc/05/60/75/564056075.db2.gz JZAOGXMHBXOVBR-MANSERQUSA-N 0 0 333.428 5.004 40 5 EKBBRN O=[N+]([O-])c1ccc(C23C[C@@H]4C[C@@H](CC(c5ccccc5)(C4)C2)C3)cc1 ZINC000015356978 564060970 /nfs/dbraw/zinc/06/09/70/564060970.db2.gz RSNUODORWAMYFR-RGMRCXJASA-N 0 0 333.431 5.384 40 5 EKBBRN O=c1c2ccccc2sc2c(-c3ccccc3)nc3ccccc3c12 ZINC000016492396 211909242 /nfs/dbraw/zinc/90/92/42/211909242.db2.gz ADOIZMCISBPYHC-UHFFFAOYSA-N 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JPMVJLOYCQLINH-UHFFFAOYSA-N 0 0 332.428 5.481 40 5 EKBBRN O=[N+]([O-])c1ccc(/C=C2/c3ccccc3-c3ccc([N+](=O)[O-])cc32)cc1 ZINC000016890128 564114156 /nfs/dbraw/zinc/11/41/56/564114156.db2.gz NKGMHUXCLKRPBF-ODLFYWEKSA-N 0 0 344.326 5.072 40 5 EKBBRN c1ccc(-c2nc3ccc4c(-c5ccccc5)nc5ccc2c3c54)cc1 ZINC000016955601 563826746 /nfs/dbraw/zinc/82/67/46/563826746.db2.gz UVVUIRLQCGDUSQ-UHFFFAOYSA-N 0 0 330.390 6.146 40 5 EKBBRN O=[N+]([O-])c1ccccc1/C=C\C=C1c2ccccc2-c2ccccc21 ZINC000017326627 564119217 /nfs/dbraw/zinc/11/92/17/564119217.db2.gz DAVRONXTELQQCO-CLFYSBASSA-N 0 0 325.367 5.720 40 5 EKBBRN Cc1cccc(NC(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)c1 ZINC000021595509 257855713 /nfs/dbraw/zinc/85/57/13/257855713.db2.gz JORZMWSAACGMOW-UHFFFAOYSA-N 0 0 346.795 5.024 40 5 EKBBRN CCCc1cc(-c2nc(-c3ccc(C)c([N+](=O)[O-])c3)cs2)ccn1 ZINC000024522897 564022829 /nfs/dbraw/zinc/02/28/29/564022829.db2.gz IRSRQKZITVONMN-UHFFFAOYSA-N 0 0 339.420 5.041 40 5 EKBBRN COc1ccc(/C=C/c2cc(=O)oc3c2ccc2ccccc23)cc1 ZINC000033751002 564128402 /nfs/dbraw/zinc/12/84/02/564128402.db2.gz OOSNAKBNROYOMV-RMKNXTFCSA-N 0 0 328.367 5.125 40 5 EKBBRN CN(C(=S)Nc1ccc2cc3ccccc3nc2c1)c1ccccc1 ZINC000033851497 564128444 /nfs/dbraw/zinc/12/84/44/564128444.db2.gz PEMUZWYRLGXSMF-UHFFFAOYSA-N 0 0 343.455 5.221 40 5 EKBBRN O=[N+]([O-])/C=C/c1cn(Cc2cccc3ccccc32)c2ccccc12 ZINC000034516127 564128427 /nfs/dbraw/zinc/12/84/27/564128427.db2.gz INUBZUFTHQEUBJ-OUKQBFOZSA-N 0 0 328.371 5.090 40 5 EKBBRN Cc1cc(C(C)(C)C)ccc1Sc1ccc(Cl)cc1[N+](=O)[O-] ZINC000036724816 213113345 /nfs/dbraw/zinc/11/33/45/213113345.db2.gz QWURTIGSXVBDRP-UHFFFAOYSA-N 0 0 335.856 6.005 40 5 EKBBRN CCCCCCC(=O)Oc1ccc2nc3[nH]c4ccccc4c3nc2c1 ZINC000038200005 564129593 /nfs/dbraw/zinc/12/95/93/564129593.db2.gz AMMOBSIUANOMTR-UHFFFAOYSA-N 0 0 347.418 5.140 40 5 EKBBRN CCCCCCC(=O)Nc1ccc2nc3[nH]c4ccccc4c3nc2c1 ZINC000038201815 564129583 /nfs/dbraw/zinc/12/95/83/564129583.db2.gz HRYIXKIQGZNVSX-UHFFFAOYSA-N 0 0 346.434 5.173 40 5 EKBBRN O=c1c2ccccc2c2ccc3c4ccccc4c(=O)c4ccc1c2c34 ZINC000038890078 563922304 /nfs/dbraw/zinc/92/23/04/563922304.db2.gz BYJQUJKAHCZMAP-UHFFFAOYSA-N 0 0 332.358 5.049 40 5 EKBBRN O=C(c1ccccc1)[C@H](Sc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000039986918 213248890 /nfs/dbraw/zinc/24/88/90/213248890.db2.gz RXOAYEPZTHDQPF-HXUWFJFHSA-N 0 0 349.411 5.311 40 5 EKBBRN O=C(c1ccccc1)[C@@H](Sc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000039986919 564167759 /nfs/dbraw/zinc/16/77/59/564167759.db2.gz RXOAYEPZTHDQPF-FQEVSTJZSA-N 0 0 349.411 5.311 40 5 EKBBRN c1c(-c2ccccc2)nnn1Cc1c2ccccc2cc2ccccc21 ZINC000044137515 564117963 /nfs/dbraw/zinc/11/79/63/564117963.db2.gz FGMISXSMUISSGY-UHFFFAOYSA-N 0 0 335.410 5.300 40 5 EKBBRN c1c(-c2ccccc2)nnn1Cc1cccc2cc3ccccc3cc21 ZINC000044137521 564117950 /nfs/dbraw/zinc/11/79/50/564117950.db2.gz KVODSCUXQWSSKP-UHFFFAOYSA-N 0 0 335.410 5.300 40 5 EKBBRN O=Cc1ccc2ccc3cc4ccc5ccc(C=O)cc5c4nc3c2c1 ZINC000044138083 564117942 /nfs/dbraw/zinc/11/79/42/564117942.db2.gz XMHLBJHUEGBDOL-UHFFFAOYSA-N 0 0 335.362 5.319 40 5 EKBBRN CCOc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)c3ccccc3c2c1 ZINC000044138354 564061759 /nfs/dbraw/zinc/06/17/59/564061759.db2.gz CKIHEPFLQNYCML-UHFFFAOYSA-N 0 0 344.370 5.362 40 5 EKBBRN CCc1cc([N+](=O)[O-])cc(C)c1NC(=O)c1ccc(C(C)(C)C)cc1 ZINC000045888557 201104141 /nfs/dbraw/zinc/10/41/41/201104141.db2.gz KISIDUJTFRTLIR-UHFFFAOYSA-N 0 0 340.423 5.015 40 5 EKBBRN Cc1cc([N+](=O)[O-])ccc1OCc1ccc(SC(F)(F)F)cc1 ZINC000049588662 202625534 /nfs/dbraw/zinc/62/55/34/202625534.db2.gz MIMYVGGBHGPHLT-UHFFFAOYSA-N 0 0 343.326 5.094 40 5 EKBBRN O=[N+]([O-])c1ccc2nc(SCc3ccc(Cl)cc3)sc2c1 ZINC000059383189 257850472 /nfs/dbraw/zinc/85/04/72/257850472.db2.gz FAFRRUVAYCIRIH-UHFFFAOYSA-N 0 0 336.825 5.150 40 5 EKBBRN Cc1c(C(=O)Nc2ccc3c(c2)oc2ccccc23)cccc1[N+](=O)[O-] ZINC000060400769 563962245 /nfs/dbraw/zinc/96/22/45/563962245.db2.gz GKFZPXCYHLWIHV-UHFFFAOYSA-N 0 0 346.342 5.055 40 5 EKBBRN c1ccc(-c2c3ccccc3c3ccccc3c2-c2ccccc2)cc1 ZINC000066055337 215004308 /nfs/dbraw/zinc/00/43/08/215004308.db2.gz SECWSIFCFMVOAN-UHFFFAOYSA-N 0 0 330.430 7.327 40 5 EKBBRN Cc1cc([N+](=O)[O-])ccc1SCc1ccc(C(F)(F)F)cc1 ZINC000071602733 563950417 /nfs/dbraw/zinc/95/04/17/563950417.db2.gz JUZFQIYOCUUVIJ-UHFFFAOYSA-N 0 0 327.327 5.214 40 5 EKBBRN c1ccc2c(c1)[nH]c1c2c2[nH]c3ccccc3c2c2[nH]c3ccccc3c12 ZINC000072226920 202366793 /nfs/dbraw/zinc/36/67/93/202366793.db2.gz IQRFZFGTHZJRFV-UHFFFAOYSA-N 0 0 345.405 6.590 40 5 EKBBRN Cc1cc([N+](=O)[O-])cc(C)c1NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000072228633 563985906 /nfs/dbraw/zinc/98/59/06/563985906.db2.gz HVGMWPGMNFVBOF-UHFFFAOYSA-N 0 0 346.386 5.131 40 5 EKBBRN O=C(CNc1ccc(F)cc1)c1cc2c(ccc3ccccc32)oc1=O ZINC000101174636 219118701 /nfs/dbraw/zinc/11/87/01/219118701.db2.gz WWHCCHDHXJXLHE-UNOMPAQXSA-N 0 0 347.345 5.054 40 5 EKBBRN Cc1ccc(N/C=C(\O)c2cc3c(ccc4ccccc43)oc2=O)cc1 ZINC000101174641 219118555 /nfs/dbraw/zinc/11/85/55/219118555.db2.gz NEFIFQFBYKFMKT-MOSHPQCFSA-N 0 0 343.382 5.223 40 5 EKBBRN [O-]c1c(-c2ccccc2)sc2c3ccccc3c3ccccc3[n+]12 ZINC000101362401 219124308 /nfs/dbraw/zinc/12/43/08/219124308.db2.gz FRFLRXAIFYEOEP-UHFFFAOYSA-O 0 0 328.416 5.166 40 5 EKBBRN CN(C)c1cccc2c(Cl)c(Cl)c3cccc(N(C)C)c3c21 ZINC000104271497 563983559 /nfs/dbraw/zinc/98/35/59/563983559.db2.gz HLTSTKRMRRQUBD-UHFFFAOYSA-N 0 0 333.262 5.432 40 5 EKBBRN Cc1ccc(COc2c(Cl)cc(/C=C/[N+](=O)[O-])cc2Cl)cc1 ZINC000107761831 564128741 /nfs/dbraw/zinc/12/87/41/564128741.db2.gz BBYUIOAZLAUSSH-VOTSOKGWSA-N 0 0 338.190 5.128 40 5 EKBBRN c1ccc(-n2c3ccccc3c3c4[nH]c5ccccc5c4ccc32)cc1 ZINC000148268892 564129553 /nfs/dbraw/zinc/12/95/53/564129553.db2.gz NIYSSWKVTXONEP-UHFFFAOYSA-N 0 0 332.406 6.418 40 5 EKBBRN O=[N+]([O-])c1ccc2c(c1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1F)N2 ZINC000169702375 226556359 /nfs/dbraw/zinc/55/63/59/226556359.db2.gz QBSIEWSEDMESAI-NQJLJZTISA-N 0 0 338.382 5.030 40 5 EKBBRN O=[N+]([O-])c1ccc2c(c1)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1F)N2 ZINC000169702377 226555824 /nfs/dbraw/zinc/55/58/24/226555824.db2.gz QBSIEWSEDMESAI-AFVSYHSFSA-N 0 0 338.382 5.030 40 5 EKBBRN C[Si](C)(C)c1c2ccccc2c2ccccc2c1-c1ccccc1 ZINC000195961905 564129613 /nfs/dbraw/zinc/12/96/13/564129613.db2.gz BJVBTUIMXAMPJV-UHFFFAOYSA-N 0 0 326.515 6.205 40 5 EKBBRN Brc1ccc(-c2ccc3ccc4cccnc4c3n2)cc1 ZINC000196142013 564124567 /nfs/dbraw/zinc/12/45/67/564124567.db2.gz OATGRTIOGXDQQF-UHFFFAOYSA-N 0 0 335.204 5.213 40 5 EKBBRN c1ccc(-n2c3ccccc3c3ccc4[nH]c5ccccc5c4c32)cc1 ZINC000204204186 257844340 /nfs/dbraw/zinc/84/43/40/257844340.db2.gz CXYOEPZIGDJYLE-UHFFFAOYSA-N 0 0 332.406 6.418 40 5 EKBBRN c1ccc(-n2c3ccccc3c3cc4c(cc32)[nH]c2ccccc24)cc1 ZINC000207550462 564177617 /nfs/dbraw/zinc/17/76/17/564177617.db2.gz BFMXBYPBWWMIPN-UHFFFAOYSA-N 0 0 332.406 6.418 40 5 EKBBRN Cc1cc(C(=O)OCc2c3ccccc3cc3ccccc32)ccc1N ZINC000216869869 241217116 /nfs/dbraw/zinc/21/71/16/241217116.db2.gz LYTYGMQHFAZTIW-UHFFFAOYSA-N 0 0 341.410 5.241 40 5 EKBBRN Cc1c(N)cccc1C(=O)OCc1c2ccccc2cc2ccccc21 ZINC000216869947 241218018 /nfs/dbraw/zinc/21/80/18/241218018.db2.gz CHOBXZGLKUIAQI-UHFFFAOYSA-N 0 0 341.410 5.241 40 5 EKBBRN Cc1ccc(C(=O)OCc2c3ccccc3cc3ccccc32)cc1N ZINC000216869988 241218098 /nfs/dbraw/zinc/21/80/98/241218098.db2.gz XSBUNWFIVAQVIH-UHFFFAOYSA-N 0 0 341.410 5.241 40 5 EKBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc2c(ccc3ccccc23)o1 ZINC000218495034 241326532 /nfs/dbraw/zinc/32/65/32/241326532.db2.gz PCWKRUPALVGTET-UHFFFAOYSA-N 0 0 346.342 5.055 40 5 EKBBRN Cc1cccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]32)c1 ZINC000222371237 564053605 /nfs/dbraw/zinc/05/36/05/564053605.db2.gz LXGRJWOLAZPOJC-DEPKNDGFSA-N 0 0 334.419 5.200 40 5 EKBBRN Cc1cccc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]32)c1 ZINC000222371300 564053576 /nfs/dbraw/zinc/05/35/76/564053576.db2.gz LXGRJWOLAZPOJC-ZLVSVKKKSA-N 0 0 334.419 5.200 40 5 EKBBRN Cc1cccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]32)c1 ZINC000222371355 564053573 /nfs/dbraw/zinc/05/35/73/564053573.db2.gz LXGRJWOLAZPOJC-OLXYRKIHSA-N 0 0 334.419 5.200 40 5 EKBBRN Cc1cccc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]32)c1 ZINC000222371410 564053574 /nfs/dbraw/zinc/05/35/74/564053574.db2.gz LXGRJWOLAZPOJC-QBMNRHOTSA-N 0 0 334.419 5.200 40 5 EKBBRN CC(=O)c1ccc(Nc2ccc(Oc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000225209367 564132238 /nfs/dbraw/zinc/13/22/38/564132238.db2.gz NVEQPQGKPOXIPG-UHFFFAOYSA-N 0 0 348.358 5.333 40 5 EKBBRN Cc1noc(/C=C/c2ccc(Sc3ccc(C)cc3)o2)c1[N+](=O)[O-] ZINC000408541010 563993446 /nfs/dbraw/zinc/99/34/46/563993446.db2.gz ASROIVKNWJTCAK-WEVVVXLNSA-N 0 0 342.376 5.114 40 5 EKBBRN Cc1noc(C=Cc2c3ccccc3cc3ccccc32)c1[N+](=O)[O-] ZINC000408542540 563862925 /nfs/dbraw/zinc/86/29/25/563862925.db2.gz KAVWPZRUFRESOC-KHPPLWFESA-N 0 0 330.343 5.368 40 5 EKBBRN Cc1noc(C=Cc2c(OC(C)C)ccc3ccccc32)c1[N+](=O)[O-] ZINC000408542962 563993403 /nfs/dbraw/zinc/99/34/03/563993403.db2.gz MJDSJDLALVTFEY-LUAWRHEFSA-N 0 0 338.363 5.002 40 5 EKBBRN CCCOc1ccc2ccccc2c1CNc1cccc([N+](=O)[O-])c1 ZINC000408555006 257897027 /nfs/dbraw/zinc/89/70/27/257897027.db2.gz FJTMZWOLSIJAGM-UHFFFAOYSA-N 0 0 336.391 5.149 40 5 EKBBRN Cc1ccc(COc2cccc(CNc3cccc([N+](=O)[O-])c3)c2)cc1 ZINC000408558122 563993440 /nfs/dbraw/zinc/99/34/40/563993440.db2.gz RSLLVLXOXGEXMR-UHFFFAOYSA-N 0 0 348.402 5.094 40 5 EKBBRN Cc1ccc(COc2ccc(CNc3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000408558335 563863750 /nfs/dbraw/zinc/86/37/50/563863750.db2.gz TUFRMIUHGDRIBD-UHFFFAOYSA-N 0 0 348.402 5.094 40 5 EKBBRN Cc1ccc(COc2ccccc2CNc2cccc([N+](=O)[O-])c2)cc1 ZINC000408559263 563993438 /nfs/dbraw/zinc/99/34/38/563993438.db2.gz YVSJDEFOQZDDMM-UHFFFAOYSA-N 0 0 348.402 5.094 40 5 EKBBRN CC(C)Oc1ccc2ccccc2c1CNc1cccc([N+](=O)[O-])c1 ZINC000408559335 563863798 /nfs/dbraw/zinc/86/37/98/563863798.db2.gz ZFRLBRCNETXCBF-UHFFFAOYSA-N 0 0 336.391 5.147 40 5 EKBBRN Cc1ccc(COc2ccccc2CNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408603951 257894216 /nfs/dbraw/zinc/89/42/16/257894216.db2.gz CGMXCJAKCFBPPN-UHFFFAOYSA-N 0 0 348.402 5.094 40 5 EKBBRN Cc1ccc(COc2ccc(CNc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000408605907 257894077 /nfs/dbraw/zinc/89/40/77/257894077.db2.gz HEXGUKSAOUZSOC-UHFFFAOYSA-N 0 0 348.402 5.094 40 5 EKBBRN CC(C)Oc1ccc2ccccc2c1CNc1ccc([N+](=O)[O-])cc1 ZINC000408606536 563865874 /nfs/dbraw/zinc/86/58/74/563865874.db2.gz ILYVABYIAHKMFV-UHFFFAOYSA-N 0 0 336.391 5.147 40 5 EKBBRN CCCOc1ccc2ccccc2c1CNc1ccc([N+](=O)[O-])cc1 ZINC000408610000 257894082 /nfs/dbraw/zinc/89/40/82/257894082.db2.gz PZDKHPIMVOPDEV-UHFFFAOYSA-N 0 0 336.391 5.149 40 5 EKBBRN Cc1ccc(COc2cccc(CNc3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000408610732 563865518 /nfs/dbraw/zinc/86/55/18/563865518.db2.gz RXAQHNXQGWYNES-UHFFFAOYSA-N 0 0 348.402 5.094 40 5 EKBBRN Cc1c(NC(=O)c2cc3c(ccc4ccccc34)o2)cccc1[N+](=O)[O-] ZINC000408630230 563866273 /nfs/dbraw/zinc/86/62/73/563866273.db2.gz PTJJTRCZBZHHAY-UHFFFAOYSA-N 0 0 346.342 5.055 40 5 EKBBRN COc1ccc(/C=C/c2cc(=O)oc3ccc4ccccc4c23)cc1 ZINC000408733121 563869849 /nfs/dbraw/zinc/86/98/49/563869849.db2.gz WILWZRZOLXACTK-RMKNXTFCSA-N 0 0 328.367 5.125 40 5 EKBBRN O=C(Nc1ccccc1Cl)Nc1cc2cccnc2c2cccnc12 ZINC000408973456 563921687 /nfs/dbraw/zinc/92/16/87/563921687.db2.gz AXQDFOCCYVZXQJ-UHFFFAOYSA-N 0 0 348.793 5.080 40 5 EKBBRN Cc1ccc(NC(=O)Nc2cc3cccnc3c3cccnc23)cc1C ZINC000408974344 563921856 /nfs/dbraw/zinc/92/18/56/563921856.db2.gz FFTHNHMRQWLERL-UHFFFAOYSA-N 0 0 342.402 5.044 40 5 EKBBRN Cc1ccc(NC(=O)Nc2cc3ncccc3c3cccnc23)cc1C ZINC000408974681 564008474 /nfs/dbraw/zinc/00/84/74/564008474.db2.gz GQCQCMFAPUXEPF-UHFFFAOYSA-N 0 0 342.402 5.044 40 5 EKBBRN O=C(Nc1ccccc1Cl)Nc1cc2ccncc2c2ncccc12 ZINC000408974873 564008470 /nfs/dbraw/zinc/00/84/70/564008470.db2.gz HTRXWQQONOFLSB-UHFFFAOYSA-N 0 0 348.793 5.080 40 5 EKBBRN O=C(Nc1ccccc1Cl)Nc1cc2ncccc2c2cccnc12 ZINC000408976583 564008532 /nfs/dbraw/zinc/00/85/32/564008532.db2.gz RQTXBWUYFNWRKO-UHFFFAOYSA-N 0 0 348.793 5.080 40 5 EKBBRN Cc1ccc(NC(=O)Nc2cc3ccncc3c3ncccc23)cc1C ZINC000408977522 257884629 /nfs/dbraw/zinc/88/46/29/257884629.db2.gz WHOSOFHXKWYPBL-UHFFFAOYSA-N 0 0 342.402 5.044 40 5 EKBBRN O=C(Nc1ccc2ccccc2c1)c1ccc2nc3ccccc3nc2c1 ZINC000408977654 564008543 /nfs/dbraw/zinc/00/85/43/564008543.db2.gz XBIJUQFYVAQABL-UHFFFAOYSA-N 0 0 349.393 5.189 40 5 EKBBRN CC(C)N1C(=O)S/C(=C/c2c3ccccc3cc3ccccc32)C1=O ZINC000409019074 257882388 /nfs/dbraw/zinc/88/23/88/257882388.db2.gz XVUBENSCENBKDJ-XDHOZWIPSA-N 0 0 347.439 5.438 40 5 EKBBRN CCN1C(=O)S/C(=C/c2c3ccccc3cc3ccccc32)C1=O ZINC000409107111 564010102 /nfs/dbraw/zinc/01/01/02/564010102.db2.gz UYZOELGKKHFINJ-LDADJPATSA-N 0 0 333.412 5.049 40 5 EKBBRN Cc1ccccc1NCc1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000409110402 563948935 /nfs/dbraw/zinc/94/89/35/563948935.db2.gz VTPFSHUSIAHUOJ-UHFFFAOYSA-N 0 0 348.402 5.094 40 5 EKBBRN Cc1cccc(NCc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000409111178 257879185 /nfs/dbraw/zinc/87/91/85/257879185.db2.gz BKQGNXVUUUXFNN-UHFFFAOYSA-N 0 0 348.402 5.094 40 5 EKBBRN Cc1ccccc1NCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000409113779 563949297 /nfs/dbraw/zinc/94/92/97/563949297.db2.gz FLWVTSDTOBBBBS-UHFFFAOYSA-N 0 0 348.402 5.094 40 5 EKBBRN Cc1ccc(NCc2ccccc2OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000409114384 563949327 /nfs/dbraw/zinc/94/93/27/563949327.db2.gz JJCOBFWHHUFIIQ-UHFFFAOYSA-N 0 0 348.402 5.094 40 5 EKBBRN Cc1ccccc1NCc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000409117252 563950497 /nfs/dbraw/zinc/95/04/97/563950497.db2.gz NWHYVZBTTYXXCL-UHFFFAOYSA-N 0 0 348.402 5.094 40 5 EKBBRN Cc1ccc(NCc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000409117784 563950772 /nfs/dbraw/zinc/95/07/72/563950772.db2.gz MXVOJSVYEOHLCX-UHFFFAOYSA-N 0 0 348.402 5.094 40 5 EKBBRN Cc1cccc(NCc2ccccc2OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000409120570 257878164 /nfs/dbraw/zinc/87/81/64/257878164.db2.gz UINICLCXJPAJQN-UHFFFAOYSA-N 0 0 348.402 5.094 40 5 EKBBRN Cc1ccc(NCc2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000409120853 563953293 /nfs/dbraw/zinc/95/32/93/563953293.db2.gz VGOHRVVXWWWZGB-UHFFFAOYSA-N 0 0 348.402 5.094 40 5 EKBBRN Cc1cccc(NCc2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)c1 ZINC000409121901 563953669 /nfs/dbraw/zinc/95/36/69/563953669.db2.gz VQXJPGHYNCPFEB-UHFFFAOYSA-N 0 0 348.402 5.094 40 5 EKBBRN Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2nc3ccccc3s2)o1 ZINC000409187777 257875228 /nfs/dbraw/zinc/87/52/28/257875228.db2.gz BYRFHODLGJLEDZ-UHFFFAOYSA-N 0 0 336.372 5.440 40 5 EKBBRN Fc1ccc(NC(=S)Nc2ccc3cc4ccccc4nc3c2)cc1 ZINC000409188119 563970818 /nfs/dbraw/zinc/97/08/18/563970818.db2.gz ATYQSBQTXGKBDA-UHFFFAOYSA-N 0 0 347.418 5.336 40 5 EKBBRN Cc1c(-c2ccc(-c3nc4ccccc4s3)o2)cccc1[N+](=O)[O-] ZINC000409188235 563994276 /nfs/dbraw/zinc/99/42/76/563994276.db2.gz BXSYMWKVMMCCOJ-UHFFFAOYSA-N 0 0 336.372 5.440 40 5 EKBBRN O=[N+]([O-])c1cc(-c2ccc(-c3nc4ccccc4s3)o2)ccc1F ZINC000409188344 257875428 /nfs/dbraw/zinc/87/54/28/257875428.db2.gz GWFHQMNUFUADMY-UHFFFAOYSA-N 0 0 340.335 5.271 40 5 EKBBRN S=C(Nc1ccccc1)Nc1ccc2cc3ccccc3nc2c1 ZINC000409189349 564011000 /nfs/dbraw/zinc/01/10/00/564011000.db2.gz JTSMFVZXWVLLNX-UHFFFAOYSA-N 0 0 329.428 5.197 40 5 EKBBRN Cc1ccc(-c2ccc(-c3nc4ccccc4s3)o2)cc1[N+](=O)[O-] ZINC000409189475 563970882 /nfs/dbraw/zinc/97/08/82/563970882.db2.gz PJOBFGZJUXXBJK-UHFFFAOYSA-N 0 0 336.372 5.440 40 5 EKBBRN Cc1ccc(NC(=S)Nc2ccc3cc4ccccc4nc3c2)cc1 ZINC000409189964 564010973 /nfs/dbraw/zinc/01/09/73/564010973.db2.gz OOYAGOCYSOIOLZ-UHFFFAOYSA-N 0 0 343.455 5.505 40 5 EKBBRN Cc1ccc(-c2ccc(-c3nc4ccccc4s3)o2)c([N+](=O)[O-])c1 ZINC000409194764 257875535 /nfs/dbraw/zinc/87/55/35/257875535.db2.gz QRIFDANPPPIODG-UHFFFAOYSA-N 0 0 336.372 5.440 40 5 EKBBRN CCCN1C(=O)S/C(=C/c2c3ccccc3cc3ccccc32)C1=O ZINC000409242879 564011378 /nfs/dbraw/zinc/01/13/78/564011378.db2.gz WKTOXNBHXSNCMA-CPNJWEJPSA-N 0 0 347.439 5.439 40 5 EKBBRN Clc1cccc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1 ZINC000514250855 257845212 /nfs/dbraw/zinc/84/52/12/257845212.db2.gz LKZOBWXHAKRJKU-UHFFFAOYSA-N 0 0 340.813 6.257 40 5 EKBBRN