smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ncc([N+](=O)[O-])n1CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1 ZINC000001079100 551605530 /nfs/dbraw/zinc/60/55/30/551605530.db2.gz UUKCHZZXGYBJHI-UHFFFAOYSA-N 0 0 534.396 2.450 50 5 KEBARN Cc1c(-n2c(-c3ccc([N+](=O)[O-])cc3)cn3c4c(nc32)n(C)c(=O)n(C)c4=O)c(=O)n(-c2ccccc2)n1C ZINC000001316353 551640676 /nfs/dbraw/zinc/64/06/76/551640676.db2.gz SGXBFIQAHYKSKJ-UHFFFAOYSA-N 0 0 526.513 2.049 50 5 KEBARN CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(CC)C3=O)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001809598 551705250 /nfs/dbraw/zinc/70/52/50/551705250.db2.gz KMMYFHMVROUORD-SADKCHQCSA-N 0 0 518.551 2.443 50 5 KEBARN CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(CC)C3=O)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001809603 551705256 /nfs/dbraw/zinc/70/52/56/551705256.db2.gz KMMYFHMVROUORD-AGGMBTAESA-N 0 0 518.551 2.443 50 5 KEBARN CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CCCC2 ZINC000001917134 551733518 /nfs/dbraw/zinc/73/35/18/551733518.db2.gz RUSAXVOCYZFISB-UHFFFAOYSA-N 0 0 515.500 2.490 50 5 KEBARN COC(=O)c1c(NC(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CC[C@H](C)C2 ZINC000001917136 551733434 /nfs/dbraw/zinc/73/34/34/551733434.db2.gz JAHYDZFDWAPUFL-NSHDSACASA-N 0 0 515.500 2.346 50 5 KEBARN COC(=O)c1c(NC(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CC[C@@H](C)C2 ZINC000001917137 551733430 /nfs/dbraw/zinc/73/34/30/551733430.db2.gz JAHYDZFDWAPUFL-LLVKDONJSA-N 0 0 515.500 2.346 50 5 KEBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4c(C)cccn4c3=O)n(CCCN3CCOCC3)c2=N)cc1 ZINC000002200635 551792721 /nfs/dbraw/zinc/79/27/21/551792721.db2.gz DUYOYYXRQSOBOH-UHFFFAOYSA-N 0 0 507.616 2.301 50 5 KEBARN COc1ccc([N+](=O)[O-])cc1N(C[C@H](O)CN1C(=O)NC(C)(C)C1=O)S(=O)(=O)c1ccc(C)cc1 ZINC000002205058 551793222 /nfs/dbraw/zinc/79/32/22/551793222.db2.gz SGSQHVMCQJERAD-MRXNPFEDSA-N 0 0 506.537 2.003 50 5 KEBARN COc1ccc([N+](=O)[O-])cc1N(C[C@@H](O)CN1C(=O)NC(C)(C)C1=O)S(=O)(=O)c1ccc(C)cc1 ZINC000002205060 551793201 /nfs/dbraw/zinc/79/32/01/551793201.db2.gz SGSQHVMCQJERAD-INIZCTEOSA-N 0 0 506.537 2.003 50 5 KEBARN Cc1cccn2c1nc1c(cc(S(=O)(=O)c3ccc(Cl)cc3)c(=N)n1CCN1CCOCC1)c2=O ZINC000002209427 551793826 /nfs/dbraw/zinc/79/38/26/551793826.db2.gz XUHOQUHNTYFNOR-UHFFFAOYSA-N 0 0 514.007 2.255 50 5 KEBARN CN(C)S(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)N(C)C)cc(S(=O)(=O)N(C)C)c4ccc1c2c34 ZINC000002384878 552108021 /nfs/dbraw/zinc/10/80/21/552108021.db2.gz IMRMTOQIIAICNM-UHFFFAOYSA-N 0 0 539.657 2.041 50 5 KEBARN N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1 ZINC000002399481 552110994 /nfs/dbraw/zinc/11/09/94/552110994.db2.gz ZMNLOTMGUFLDNM-UHFFFAOYSA-N 0 0 514.007 2.337 50 5 KEBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccccc3Cl)c(=N)n1CCN1CCOCC1)c2=O ZINC000002410910 552113762 /nfs/dbraw/zinc/11/37/62/552113762.db2.gz KTTXPGVAMXZEKB-UHFFFAOYSA-N 0 0 506.994 2.353 50 5 KEBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccc(F)cc3)c(=N)n1CCCN1CCOCC1)c2=O ZINC000002428864 552117168 /nfs/dbraw/zinc/11/71/68/552117168.db2.gz NGYCNQZNUOCBNU-UHFFFAOYSA-N 0 0 504.566 2.228 50 5 KEBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4ccc(C)cn4c3=O)n(CCCN3CCOCC3)c2=N)cc1 ZINC000002431947 552118049 /nfs/dbraw/zinc/11/80/49/552118049.db2.gz ODPHWEUKLSBWDZ-UHFFFAOYSA-N 0 0 507.616 2.301 50 5 KEBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4ccccn4c3=O)n(CCCN3CCOCC3)c2=N)cc1C ZINC000002437622 552118979 /nfs/dbraw/zinc/11/89/79/552118979.db2.gz NOJCWVTVJHGISD-UHFFFAOYSA-N 0 0 507.616 2.301 50 5 KEBARN Cc1ccc(CNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(CCCN3CCOCC3)c2=N)cc1 ZINC000002449240 552122577 /nfs/dbraw/zinc/12/25/77/552122577.db2.gz HRWCGVRPGQIBRA-UHFFFAOYSA-N 0 0 500.603 2.398 50 5 KEBARN Cc1c(-n2c(-c3cccc([N+](=O)[O-])c3)cn3c4c(nc32)n(C)c(=O)n(C)c4=O)c(=O)n(-c2ccccc2)n1C ZINC000002546727 552129184 /nfs/dbraw/zinc/12/91/84/552129184.db2.gz CTIWNVWWVIWTIS-UHFFFAOYSA-N 0 0 526.513 2.049 50 5 KEBARN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O ZINC000002845300 552200433 /nfs/dbraw/zinc/20/04/33/552200433.db2.gz YVOFHBJETUMJHY-UHFFFAOYSA-N 0 0 510.594 2.483 50 5 KEBARN CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc1[N+](=O)[O-] ZINC000002865888 552205430 /nfs/dbraw/zinc/20/54/30/552205430.db2.gz KPTHPTJTEAPDNE-UHFFFAOYSA-N 0 0 507.594 2.202 50 5 KEBARN COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O ZINC000002879453 552208279 /nfs/dbraw/zinc/20/82/79/552208279.db2.gz XOZKLCDZKVCSLB-UHFFFAOYSA-N 0 0 526.593 2.183 50 5 KEBARN CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C3)cc1 ZINC000003009213 552256184 /nfs/dbraw/zinc/25/61/84/552256184.db2.gz QLFOVNQATIWOGZ-UHFFFAOYSA-N 0 0 533.588 2.492 50 5 KEBARN COc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 ZINC000003017089 552261102 /nfs/dbraw/zinc/26/11/02/552261102.db2.gz YXSQTOIJPAARMX-UHFFFAOYSA-N 0 0 506.320 2.048 50 5 KEBARN O=C(CSc1nnc2c3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]c2n1)c1cccc([N+](=O)[O-])c1 ZINC000003021639 552263766 /nfs/dbraw/zinc/26/37/66/552263766.db2.gz RKHVAGVZGDBCOI-UHFFFAOYSA-N 0 0 514.545 2.410 50 5 KEBARN O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000003044917 552275576 /nfs/dbraw/zinc/27/55/76/552275576.db2.gz ZRBRXNPUOJYMSF-UHFFFAOYSA-N 0 0 512.456 2.478 50 5 KEBARN N=C(NC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1)Nc1ccc(S(N)(=O)=O)cc1 ZINC000003167652 552298556 /nfs/dbraw/zinc/29/85/56/552298556.db2.gz YDPHZRWCVWINCP-XSFVSMFZSA-N 0 0 508.516 2.176 50 5 KEBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000003207915 552304814 /nfs/dbraw/zinc/30/48/14/552304814.db2.gz GAUZZJRRBZGXOU-UHFFFAOYSA-N 0 0 538.585 2.157 50 5 KEBARN O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000003253636 552323537 /nfs/dbraw/zinc/32/35/37/552323537.db2.gz PVWGXLRXRHJEMT-UHFFFAOYSA-N 0 0 501.876 2.204 50 5 KEBARN NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)OCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)cc2)cc1 ZINC000003262265 552326794 /nfs/dbraw/zinc/32/67/94/552326794.db2.gz BRRAVJNMLKWXEI-KGVSQERTSA-N 0 0 578.556 2.377 50 5 KEBARN CCc1cccc2c(C(=O)COC(=O)[C@@H]3C[C@H](O)CN3S(=O)(=O)c3ccccc3[N+](=O)[O-])c[nH]c21 ZINC000003298384 552344739 /nfs/dbraw/zinc/34/47/39/552344739.db2.gz RUXBXUYRCSRVHF-KXBFYZLASA-N 0 0 501.517 2.189 50 5 KEBARN CS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1[N+](=O)[O-] ZINC000003309582 552350965 /nfs/dbraw/zinc/35/09/65/552350965.db2.gz KGQWVABFXRGDNR-UHFFFAOYSA-N 0 0 510.546 2.213 50 5 KEBARN O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCc1cc(=O)n2cc(Br)ccc2n1 ZINC000003313488 552352740 /nfs/dbraw/zinc/35/27/40/552352740.db2.gz XOFWRAWIUSDDIE-UHFFFAOYSA-N 0 0 501.249 2.095 50 5 KEBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)/C=C/c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl ZINC000003366541 552373595 /nfs/dbraw/zinc/37/35/95/552373595.db2.gz GCSUBIXLBQPYLR-YVZNUBBCSA-N 0 0 512.928 2.316 50 5 KEBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)/C=C/c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1Cl ZINC000003366544 552373551 /nfs/dbraw/zinc/37/35/51/552373551.db2.gz GCSUBIXLBQPYLR-YVARQFDVSA-N 0 0 512.928 2.316 50 5 KEBARN C[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000004018306 552429173 /nfs/dbraw/zinc/42/91/73/552429173.db2.gz GYIYVRCURJSFKE-YDZBWFOPSA-N 0 0 732.791 2.239 50 5 KEBARN C[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000004018308 552429098 /nfs/dbraw/zinc/42/90/98/552429098.db2.gz GYIYVRCURJSFKE-NSQMQTOTSA-N 0 0 732.791 2.239 50 5 KEBARN O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004766572 552480531 /nfs/dbraw/zinc/48/05/31/552480531.db2.gz JPFOYZJVJUVPFJ-UHFFFAOYSA-N 0 0 516.352 2.490 50 5 KEBARN CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005273564 552496073 /nfs/dbraw/zinc/49/60/73/552496073.db2.gz NLVMZXVGZDVXDA-FDFHNCONSA-N 0 0 509.563 2.070 50 5 KEBARN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005273566 552496084 /nfs/dbraw/zinc/49/60/84/552496084.db2.gz NLVMZXVGZDVXDA-FKBYEOEOSA-N 0 0 509.563 2.070 50 5 KEBARN Cc1ccccc1OC[C@H](O)Cn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005313153 552496808 /nfs/dbraw/zinc/49/68/08/552496808.db2.gz MWCALGMUGWANBH-QGZVFWFLSA-N 0 0 525.543 2.055 50 5 KEBARN Cc1ccccc1OC[C@@H](O)Cn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005313157 552496817 /nfs/dbraw/zinc/49/68/17/552496817.db2.gz MWCALGMUGWANBH-KRWDZBQOSA-N 0 0 525.543 2.055 50 5 KEBARN CCOC(=O)c1sc(NC(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C(=O)OCC)c1C ZINC000006163865 552556144 /nfs/dbraw/zinc/55/61/44/552556144.db2.gz HPHLKBOITFWUFY-UHFFFAOYSA-N 0 0 547.498 2.096 50 5 KEBARN Cc1cccn2c1nc1c(cc(S(=O)(=O)c3ccc(Br)cc3)c(=N)n1CCN1CCOCC1)c2=O ZINC000006188354 552562976 /nfs/dbraw/zinc/56/29/76/552562976.db2.gz BEWJIOCJEHLIHF-UHFFFAOYSA-N 0 0 558.458 2.365 50 5 KEBARN N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1 ZINC000006188572 552562962 /nfs/dbraw/zinc/56/29/62/552562962.db2.gz FXIDNAJNAPQRBY-UHFFFAOYSA-N 0 0 558.458 2.446 50 5 KEBARN CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)N(C(C)C)C(C)C ZINC000008685488 553114255 /nfs/dbraw/zinc/11/42/55/553114255.db2.gz AXOYUZKHFGVBJR-QFIPXVFZSA-N 0 0 528.628 2.241 50 5 KEBARN CSCC[C@@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)N(C(C)C)C(C)C ZINC000008687895 553116843 /nfs/dbraw/zinc/11/68/43/553116843.db2.gz YQQXREFKAFIMIN-HXUWFJFHSA-N 0 0 560.695 2.338 50 5 KEBARN CSCC[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)N(C(C)C)C(C)C ZINC000008687896 553116858 /nfs/dbraw/zinc/11/68/58/553116858.db2.gz YQQXREFKAFIMIN-FQEVSTJZSA-N 0 0 560.695 2.338 50 5 KEBARN CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-] ZINC000008687930 553116873 /nfs/dbraw/zinc/11/68/73/553116873.db2.gz VDXVYFWRMGCESE-UHFFFAOYSA-N 0 0 505.336 2.428 50 5 KEBARN Cc1ccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCCC1 ZINC000008692336 553118050 /nfs/dbraw/zinc/11/80/50/553118050.db2.gz GAGHEUKNXRQNDJ-UHFFFAOYSA-N 0 0 532.575 2.380 50 5 KEBARN CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(C)C3=O)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000008818863 553153711 /nfs/dbraw/zinc/15/37/11/553153711.db2.gz RGDLECNOYICOIC-GOBJLOIFSA-N 0 0 504.524 2.053 50 5 KEBARN CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(C)C3=O)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008818864 553153698 /nfs/dbraw/zinc/15/36/98/553153698.db2.gz RGDLECNOYICOIC-LCPUNJGISA-N 0 0 504.524 2.053 50 5 KEBARN COc1ccc(CCNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(CCCN3CCOCC3)c2=N)cc1 ZINC000009209913 553220645 /nfs/dbraw/zinc/22/06/45/553220645.db2.gz DSGXRDCOIHRDKH-UHFFFAOYSA-N 0 0 530.629 2.140 50 5 KEBARN COc1ccc(CNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(CCCN3CCOCC3)c2=N)cc1 ZINC000009281159 553233164 /nfs/dbraw/zinc/23/31/64/553233164.db2.gz YQVDVEXOFUJRPF-UHFFFAOYSA-N 0 0 516.602 2.098 50 5 KEBARN CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(Cc4ccccc4)C3=O)[C@@H]2C1 ZINC000009303041 553236474 /nfs/dbraw/zinc/23/64/74/553236474.db2.gz WUVREEYJIDQABI-NBGIEHNGSA-N 0 0 507.503 2.063 50 5 KEBARN CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(Cc4ccccc4)C3=O)[C@@H]2C1 ZINC000009303044 553236450 /nfs/dbraw/zinc/23/64/50/553236450.db2.gz WUVREEYJIDQABI-CPJSRVTESA-N 0 0 507.503 2.063 50 5 KEBARN COc1ccccc1NC(=O)CSc1nc(-c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000009411421 553257595 /nfs/dbraw/zinc/25/75/95/553257595.db2.gz ATQKEHDSNQRWQW-UHFFFAOYSA-N 0 0 508.516 2.342 50 5 KEBARN COc1cccc(NC(=O)CSc2nc(-c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000009411424 553257563 /nfs/dbraw/zinc/25/75/63/553257563.db2.gz CCYHVOUKDCXIHR-UHFFFAOYSA-N 0 0 508.516 2.342 50 5 KEBARN COc1ccc(NC(=O)CSc2nc(-c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000009411431 553257613 /nfs/dbraw/zinc/25/76/13/553257613.db2.gz APVUKHXGTAGALH-UHFFFAOYSA-N 0 0 508.516 2.342 50 5 KEBARN CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(CCc4ccccc4)C3=O)[C@@H]2C1 ZINC000009429852 553260965 /nfs/dbraw/zinc/26/09/65/553260965.db2.gz YYTLXAPXOGQRFR-HFZDXXHNSA-N 0 0 521.530 2.106 50 5 KEBARN CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(CCc4ccccc4)C3=O)[C@@H]2C1 ZINC000009429853 553261003 /nfs/dbraw/zinc/26/10/03/553261003.db2.gz YYTLXAPXOGQRFR-LVXARBLLSA-N 0 0 521.530 2.106 50 5 KEBARN COc1cc(CN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@H]43)C2=O)cc(OC)c1 ZINC000009446202 553265519 /nfs/dbraw/zinc/26/55/19/553265519.db2.gz CVQFWTGDVCKCAV-PVZIDGIESA-N 0 0 524.530 2.415 50 5 KEBARN COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@H]43)C2=O)cc1 ZINC000009510762 553276233 /nfs/dbraw/zinc/27/62/33/553276233.db2.gz AEPWCAQCZHVLSJ-ISGYKGCDSA-N 0 0 508.531 2.449 50 5 KEBARN O=C(c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000009614359 553289822 /nfs/dbraw/zinc/28/98/22/553289822.db2.gz JXMKLGNAHOSHNB-UHFFFAOYSA-N 0 0 500.986 2.293 50 5 KEBARN O=C(c1ccc(N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000009720911 553300891 /nfs/dbraw/zinc/30/08/91/553300891.db2.gz YOPGBZULEMWQQG-UHFFFAOYSA-N 0 0 526.550 2.139 50 5 KEBARN CCn1c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)cc2n(CC)c1=O ZINC000009891834 553314414 /nfs/dbraw/zinc/31/44/14/553314414.db2.gz TYPXUSDBYQWFGW-UHFFFAOYSA-N 0 0 516.580 2.220 50 5 KEBARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(Sc4nncn4C)c3)CC2)cc1 ZINC000009891918 553314547 /nfs/dbraw/zinc/31/45/47/553314547.db2.gz OETJFZLJWXLSSM-UHFFFAOYSA-N 0 0 517.593 2.344 50 5 KEBARN COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 ZINC000009933654 553317167 /nfs/dbraw/zinc/31/71/67/553317167.db2.gz LJEKFULNSLKBMI-UHFFFAOYSA-N 0 0 511.535 2.139 50 5 KEBARN CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 ZINC000009934665 553317980 /nfs/dbraw/zinc/31/79/80/553317980.db2.gz LNKGGCHHFNEMEP-UHFFFAOYSA-N 0 0 512.592 2.227 50 5 KEBARN COc1ccc(-c2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 ZINC000011758148 553341860 /nfs/dbraw/zinc/34/18/60/553341860.db2.gz RPNRQFWJLPMAII-UHFFFAOYSA-N 0 0 508.516 2.342 50 5 KEBARN Cn1c(=O)c2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O ZINC000011758221 553342108 /nfs/dbraw/zinc/34/21/08/553342108.db2.gz CKMFIPIRJQTJEA-UHFFFAOYSA-N 0 0 547.597 2.043 50 5 KEBARN COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000011758226 553342111 /nfs/dbraw/zinc/34/21/11/553342111.db2.gz KQXLHJAYCKYITG-UHFFFAOYSA-N 0 0 538.542 2.350 50 5 KEBARN Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O ZINC000011758227 553342092 /nfs/dbraw/zinc/34/20/92/553342092.db2.gz FSKDHOQRXOGNGH-UHFFFAOYSA-N 0 0 522.499 2.062 50 5 KEBARN Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O ZINC000011758228 553342090 /nfs/dbraw/zinc/34/20/90/553342090.db2.gz PMSJQCKKAMDDHL-UHFFFAOYSA-N 0 0 536.526 2.104 50 5 KEBARN Cn1c(=O)c2c(SCC(=O)NCc3ccc(F)cc3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O ZINC000011758235 553342116 /nfs/dbraw/zinc/34/21/16/553342116.db2.gz XUJVPBHJEZVJMU-UHFFFAOYSA-N 0 0 510.507 2.150 50 5 KEBARN COc1cc(C(=O)NCCn2ncc3c2ncn(Cc2cccc([N+](=O)[O-])c2)c3=O)cc(OC)c1OC ZINC000012071844 553351086 /nfs/dbraw/zinc/35/10/86/553351086.db2.gz NKTKSKWYQBIFIF-UHFFFAOYSA-N 0 0 508.491 2.005 50 5 KEBARN COc1cc(C(=O)NCCn2ncc3c2ncn(Cc2ccc([N+](=O)[O-])cc2)c3=O)cc(OC)c1OC ZINC000012071975 553351077 /nfs/dbraw/zinc/35/10/77/553351077.db2.gz BWSSQAUGHHITPP-UHFFFAOYSA-N 0 0 508.491 2.005 50 5 KEBARN O=C1N(CN2CCN(c3ccccc3)CC2)c2ccccc2C12OCC(Br)([N+](=O)[O-])CO2 ZINC000012376696 553361434 /nfs/dbraw/zinc/36/14/34/553361434.db2.gz RSKLQZMUMPYPAX-UHFFFAOYSA-N 0 0 503.353 2.380 50 5 KEBARN CCCN1C(=O)N(C)C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)C[C@@H]32)C1=O ZINC000012411102 553363355 /nfs/dbraw/zinc/36/33/55/553363355.db2.gz GLBFDRDMBPYRDJ-QFQXNSOFSA-N 0 0 505.531 2.299 50 5 KEBARN CCCN1C(=O)N(C)C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)C[C@@H]32)C1=O ZINC000012411104 553363432 /nfs/dbraw/zinc/36/34/32/553363432.db2.gz GLBFDRDMBPYRDJ-RLWLMLJZSA-N 0 0 505.531 2.299 50 5 KEBARN CCOC(=O)C1=C(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 ZINC000012412571 553364141 /nfs/dbraw/zinc/36/41/41/553364141.db2.gz IQCVIMPQRFRPOL-HSZRJFAPSA-N 0 0 509.519 2.317 50 5 KEBARN CCOC(=O)C1=C(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 ZINC000012412573 553364157 /nfs/dbraw/zinc/36/41/57/553364157.db2.gz IQCVIMPQRFRPOL-QHCPKHFHSA-N 0 0 509.519 2.317 50 5 KEBARN CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4nc5ccccc5s4)C[C@@H]32)C1=O ZINC000012416562 553365033 /nfs/dbraw/zinc/36/50/33/553365033.db2.gz NWNMOVMMSXQJPR-LJQANCHMSA-N 0 0 506.544 2.493 50 5 KEBARN O=C(COC(=O)c1ccccc1[N+](=O)[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000012498187 553382049 /nfs/dbraw/zinc/38/20/49/553382049.db2.gz RGBVPVLKRDBJPQ-UHFFFAOYSA-N 0 0 518.548 2.011 50 5 KEBARN N=C(NC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1)Nc1ccc(S(N)(=O)=O)cc1 ZINC000012524359 553383366 /nfs/dbraw/zinc/38/33/66/553383366.db2.gz YDPHZRWCVWINCP-ZHZULCJRSA-N 0 0 508.516 2.176 50 5 KEBARN Cc1c(CCOC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc[n+]1CCCCS(=O)(=O)[O-] ZINC000012524372 553383328 /nfs/dbraw/zinc/38/33/28/553383328.db2.gz DPMRVXSGAYYTTE-UHFFFAOYSA-O 0 0 514.602 2.156 50 5 KEBARN CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000012527846 553384351 /nfs/dbraw/zinc/38/43/51/553384351.db2.gz KZAWFQGWFKBEPU-UHFFFAOYSA-N 0 0 501.521 2.108 50 5 KEBARN Cc1ccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)c([N+](=O)[O-])c1 ZINC000012541971 553390022 /nfs/dbraw/zinc/39/00/22/553390022.db2.gz FBZOEIRPWUVIOL-NRFANRHFSA-N 0 0 507.521 2.159 50 5 KEBARN O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000012542685 553390863 /nfs/dbraw/zinc/39/08/63/553390863.db2.gz QXHQYULCFDVFKT-UHFFFAOYSA-N 0 0 511.940 2.384 50 5 KEBARN O=C(CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1)OCC(=O)N1CCc2ccccc21 ZINC000012546675 553391895 /nfs/dbraw/zinc/39/18/95/553391895.db2.gz CHLPZQGTBAACHT-UHFFFAOYSA-N 0 0 514.516 2.211 50 5 KEBARN Cc1ccc(CNC(=O)COC(=O)CNS(=O)(=O)c2ccc(NCc3ccco3)c([N+](=O)[O-])c2)cc1 ZINC000012546676 553391881 /nfs/dbraw/zinc/39/18/81/553391881.db2.gz PKDZMHUMGBYGHR-UHFFFAOYSA-N 0 0 516.532 2.246 50 5 KEBARN O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000012546680 553391888 /nfs/dbraw/zinc/39/18/88/553391888.db2.gz CPEQJTHURWVIKV-VMPITWQZSA-N 0 0 502.549 2.104 50 5 KEBARN Cn1c(=O)c(C(=O)COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(N)n(Cc2ccccc2)c1=O ZINC000012568380 553397958 /nfs/dbraw/zinc/39/79/58/553397958.db2.gz QFXDSCPYZGSFEC-UHFFFAOYSA-N 0 0 504.455 2.385 50 5 KEBARN Cc1cc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c([N+](=O)[O-])cc1C ZINC000012599543 553400875 /nfs/dbraw/zinc/40/08/75/553400875.db2.gz WILHWWPFJWLUFJ-VMPITWQZSA-N 0 0 503.533 2.428 50 5 KEBARN O=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012600014 553401231 /nfs/dbraw/zinc/40/12/31/553401231.db2.gz MZKUPEMXBNXKCB-UHFFFAOYSA-N 0 0 518.548 2.011 50 5 KEBARN O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000012604189 553402164 /nfs/dbraw/zinc/40/21/64/553402164.db2.gz QDXQCFZBYCJKJP-UHFFFAOYSA-N 0 0 506.518 2.021 50 5 KEBARN CSCC[C@@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)NCc1ccccc1 ZINC000012624338 553404662 /nfs/dbraw/zinc/40/46/62/553404662.db2.gz WIQFQKRUAGYJCJ-HXUWFJFHSA-N 0 0 508.622 2.466 50 5 KEBARN CSCC[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)NCc1ccccc1 ZINC000012624341 553404644 /nfs/dbraw/zinc/40/46/44/553404644.db2.gz WIQFQKRUAGYJCJ-FQEVSTJZSA-N 0 0 508.622 2.466 50 5 KEBARN CCOC(=O)C1=C(COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000012632524 553405936 /nfs/dbraw/zinc/40/59/36/553405936.db2.gz YMMPBAFGOPEBQL-HXUWFJFHSA-N 0 0 516.894 2.393 50 5 KEBARN CCOC(=O)C1=C(COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000012632527 553405921 /nfs/dbraw/zinc/40/59/21/553405921.db2.gz YMMPBAFGOPEBQL-FQEVSTJZSA-N 0 0 516.894 2.393 50 5 KEBARN Cc1cc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)c([N+](=O)[O-])cc1C ZINC000012633460 553406139 /nfs/dbraw/zinc/40/61/39/553406139.db2.gz MLLLRLGYUZDRBE-QFIPXVFZSA-N 0 0 521.548 2.468 50 5 KEBARN C[C@@H](OC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000012645087 553408966 /nfs/dbraw/zinc/40/89/66/553408966.db2.gz VUWFNBBMUFFVLQ-MRXNPFEDSA-N 0 0 518.548 2.070 50 5 KEBARN C[C@H](OC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000012645091 553408991 /nfs/dbraw/zinc/40/89/91/553408991.db2.gz VUWFNBBMUFFVLQ-INIZCTEOSA-N 0 0 518.548 2.070 50 5 KEBARN O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000012659955 553411729 /nfs/dbraw/zinc/41/17/29/553411729.db2.gz ACGWWKSYAVMUQN-UHFFFAOYSA-N 0 0 511.940 2.384 50 5 KEBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(C[C@@H]3CCCO3)c2=N)cc1OC ZINC000012662548 553412572 /nfs/dbraw/zinc/41/25/72/553412572.db2.gz DKONDWKMQBULON-SFHVURJKSA-N 0 0 503.559 2.297 50 5 biogenic KEBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(C[C@H]3CCCO3)c2=N)cc1OC ZINC000012662550 553412608 /nfs/dbraw/zinc/41/26/08/553412608.db2.gz DKONDWKMQBULON-GOSISDBHSA-N 0 0 503.559 2.297 50 5 biogenic KEBARN CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2nc3c(cc(C)cc3C)s2)cc1[N+](=O)[O-] ZINC000012681962 553412776 /nfs/dbraw/zinc/41/27/76/553412776.db2.gz VBCYADPCXFKPPC-UHFFFAOYSA-N 0 0 507.550 2.323 50 5 KEBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)cc1[N+](=O)[O-] ZINC000013005886 553432294 /nfs/dbraw/zinc/43/22/94/553432294.db2.gz ZYBJOMSUTKFIRL-UHFFFAOYSA-N 0 0 502.549 2.267 50 5 KEBARN COCCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br ZINC000013038524 553443300 /nfs/dbraw/zinc/44/33/00/553443300.db2.gz FEFQGYLBWKSWKP-UHFFFAOYSA-N 0 0 508.285 2.381 50 5 KEBARN O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000013095482 553445766 /nfs/dbraw/zinc/44/57/66/553445766.db2.gz SQWHLYYWXRGHFZ-UHFFFAOYSA-N 0 0 500.986 2.293 50 5 KEBARN COc1cccc(CNC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)c1 ZINC000013129785 553450985 /nfs/dbraw/zinc/45/09/85/553450985.db2.gz HSCYMCWTIAVWLO-UHFFFAOYSA-N 0 0 518.592 2.157 50 5 KEBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000013134741 553452502 /nfs/dbraw/zinc/45/25/02/553452502.db2.gz PLFGBZPNJXJXGO-UHFFFAOYSA-N 0 0 500.986 2.293 50 5 KEBARN CSc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1[N+](=O)[O-] ZINC000013139840 553454066 /nfs/dbraw/zinc/45/40/66/553454066.db2.gz QACHTIGGHNJPEU-UHFFFAOYSA-N 0 0 522.605 2.427 50 5 KEBARN COc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1[N+](=O)[O-] ZINC000013148498 553455970 /nfs/dbraw/zinc/45/59/70/553455970.db2.gz VSGXADDZHDOLQJ-UHFFFAOYSA-N 0 0 513.528 2.447 50 5 KEBARN Cc1c(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](C)O)cccc1[N+](=O)[O-] ZINC000013148729 553456152 /nfs/dbraw/zinc/45/61/52/553456152.db2.gz NAEMOPCWHVYQRT-IVZQSRNASA-N 0 0 501.517 2.266 50 5 KEBARN Cc1c(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@H](C)O)cccc1[N+](=O)[O-] ZINC000013148730 553456105 /nfs/dbraw/zinc/45/61/05/553456105.db2.gz NAEMOPCWHVYQRT-OYHNWAKOSA-N 0 0 501.517 2.266 50 5 KEBARN Cc1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](C)O)cccc1[N+](=O)[O-] ZINC000013148731 553456159 /nfs/dbraw/zinc/45/61/59/553456159.db2.gz NAEMOPCWHVYQRT-QRQCRPRQSA-N 0 0 501.517 2.266 50 5 KEBARN Cc1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@H](C)O)cccc1[N+](=O)[O-] ZINC000013148732 553456132 /nfs/dbraw/zinc/45/61/32/553456132.db2.gz NAEMOPCWHVYQRT-NYHFZMIOSA-N 0 0 501.517 2.266 50 5 KEBARN Cc1cccc(OCCC(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)c1 ZINC000013149930 553456466 /nfs/dbraw/zinc/45/64/66/553456466.db2.gz BBWFLLZLBLSCHA-UHFFFAOYSA-N 0 0 518.592 2.042 50 5 KEBARN N=c1c(C(=O)NCc2ccccc2Cl)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1 ZINC000013770601 553489384 /nfs/dbraw/zinc/48/93/84/553489384.db2.gz XKJQDOXQISHXKA-UHFFFAOYSA-N 0 0 506.994 2.434 50 5 KEBARN COc1cc(NC(=O)COC(=O)c2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)c(C)cc1[N+](=O)[O-] ZINC000014077547 553499852 /nfs/dbraw/zinc/49/98/52/553499852.db2.gz BEWGYXUVJGNDQZ-UHFFFAOYSA-N 0 0 518.431 2.483 50 5 KEBARN O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000014084420 553500141 /nfs/dbraw/zinc/50/01/41/553500141.db2.gz DXTWVDZXAYRVOZ-UHFFFAOYSA-N 0 0 519.539 2.441 50 5 KEBARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000014086209 553500134 /nfs/dbraw/zinc/50/01/34/553500134.db2.gz YJSMHRYHPSDHFE-QFIPXVFZSA-N 0 0 503.537 2.031 50 5 KEBARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000014086211 553500147 /nfs/dbraw/zinc/50/01/47/553500147.db2.gz YJSMHRYHPSDHFE-JOCHJYFZSA-N 0 0 503.537 2.031 50 5 KEBARN CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000014092988 553500748 /nfs/dbraw/zinc/50/07/48/553500748.db2.gz YLOVPOHZCPREQN-QFIPXVFZSA-N 0 0 503.537 2.029 50 5 KEBARN CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000014092989 553500754 /nfs/dbraw/zinc/50/07/54/553500754.db2.gz YLOVPOHZCPREQN-JOCHJYFZSA-N 0 0 503.537 2.029 50 5 KEBARN CCc1cccc2c(C(=O)COC(=O)[C@@H]3C[C@@H](O)CN3S(=O)(=O)c3ccccc3[N+](=O)[O-])c[nH]c21 ZINC000014358478 553512954 /nfs/dbraw/zinc/51/29/54/553512954.db2.gz RUXBXUYRCSRVHF-BEFAXECRSA-N 0 0 501.517 2.189 50 5 KEBARN CCOc1cc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)ccc1OCC(=O)N1CCOCC1 ZINC000014358661 553513158 /nfs/dbraw/zinc/51/31/58/553513158.db2.gz URMAGPWCIRGCAF-UHFFFAOYSA-N 0 0 502.476 2.455 50 5 KEBARN COc1cc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c([N+](=O)[O-])cc1OC ZINC000014360739 553514096 /nfs/dbraw/zinc/51/40/96/553514096.db2.gz PFZRRWYDHQNBFA-UHFFFAOYSA-N 0 0 501.901 2.311 50 5 KEBARN CCN1C(=O)c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000015723852 553535276 /nfs/dbraw/zinc/53/52/76/553535276.db2.gz NBLXXJXEUIQZAS-SANMLTNESA-N 0 0 523.594 2.047 50 5 KEBARN CCN1C(=O)c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000015723854 553535258 /nfs/dbraw/zinc/53/52/58/553535258.db2.gz NBLXXJXEUIQZAS-AREMUKBSSA-N 0 0 523.594 2.047 50 5 KEBARN Cc1ccc2nc3c(cc(C(=O)NCCc4ccccc4)c(=N)n3CCCN3CCOCC3)c(=O)n2c1 ZINC000015952803 553545622 /nfs/dbraw/zinc/54/56/22/553545622.db2.gz BKLVSFYXCBTTDM-UHFFFAOYSA-N 0 0 500.603 2.132 50 5 KEBARN CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1[N+](=O)[O-] ZINC000015980047 553548303 /nfs/dbraw/zinc/54/83/03/553548303.db2.gz QOFXYLFBLPUMCI-UHFFFAOYSA-N 0 0 502.255 2.465 50 5 KEBARN C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000016044259 553553741 /nfs/dbraw/zinc/55/37/41/553553741.db2.gz XJNXJVGDFNVNJH-CQSZACIVSA-N 0 0 510.956 2.353 50 5 KEBARN C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000016044260 553553719 /nfs/dbraw/zinc/55/37/19/553553719.db2.gz XJNXJVGDFNVNJH-AWEZNQCLSA-N 0 0 510.956 2.353 50 5 KEBARN COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCN(c3ncccn3)CC2)cc(OC)c1 ZINC000016286007 553558865 /nfs/dbraw/zinc/55/88/65/553558865.db2.gz HHWQORLZZQRFPH-UHFFFAOYSA-N 0 0 521.534 2.415 50 5 KEBARN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1ccc2c(c1)OCCO2 ZINC000016424897 553562815 /nfs/dbraw/zinc/56/28/15/553562815.db2.gz UJMGELFGSAHWNQ-UHFFFAOYSA-N 0 0 513.576 2.040 50 5 KEBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000016711762 553574966 /nfs/dbraw/zinc/57/49/66/553574966.db2.gz SCPNQIVSYINRIW-UBXANZILSA-N 0 0 507.524 2.493 50 5 KEBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1 ZINC000016711764 553574995 /nfs/dbraw/zinc/57/49/95/553574995.db2.gz SCPNQIVSYINRIW-YMFQVDJJSA-N 0 0 507.524 2.493 50 5 KEBARN Cc1cccn2c1nc1c(cc(C(=O)NCCc3ccccc3)c(=N)n1CCCN1CCOCC1)c2=O ZINC000016729040 553575568 /nfs/dbraw/zinc/57/55/68/553575568.db2.gz XHXUUBMKRDNFRU-UHFFFAOYSA-N 0 0 500.603 2.132 50 5 KEBARN CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(CCc4ccccc4)C3=O)[C@H]2C1 ZINC000016956740 553585020 /nfs/dbraw/zinc/58/50/20/553585020.db2.gz YYTLXAPXOGQRFR-RLWLMLJZSA-N 0 0 521.530 2.106 50 5 KEBARN CC(C)(C)n1nnc(CCC(CCc2nnn(C(C)(C)C)n2)(CCc2nnn(C(C)(C)C)n2)[N+](=O)[O-])n1 ZINC000017143598 553588913 /nfs/dbraw/zinc/58/89/13/553588913.db2.gz BXSDAQNSTPFAOJ-UHFFFAOYSA-N 0 0 517.643 2.125 50 5 KEBARN O=C(CSc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1)Nc1ccc([N+](=O)[O-])cc1 ZINC000017191350 553590105 /nfs/dbraw/zinc/59/01/05/553590105.db2.gz FDLDITDICJORKA-UHFFFAOYSA-N 0 0 513.561 2.284 50 5 KEBARN O=C(CSc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1)Nc1cccc([N+](=O)[O-])c1 ZINC000017191355 553590112 /nfs/dbraw/zinc/59/01/12/553590112.db2.gz CDKCHDFOWMEHLZ-UHFFFAOYSA-N 0 0 513.561 2.284 50 5 KEBARN CCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000018039504 553602160 /nfs/dbraw/zinc/60/21/60/553602160.db2.gz WSSCMLVSLGSICQ-GJZUVCINSA-N 0 0 521.530 2.045 50 5 KEBARN CCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000018039506 553602136 /nfs/dbraw/zinc/60/21/36/553602136.db2.gz WSSCMLVSLGSICQ-ATIYNZHBSA-N 0 0 521.530 2.045 50 5 KEBARN CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2)CC1 ZINC000018217604 553610743 /nfs/dbraw/zinc/61/07/43/553610743.db2.gz AXCMWXUDWOCLGL-UHFFFAOYSA-N 0 0 512.592 2.227 50 5 KEBARN Cc1ccc(S(=O)(=O)N2CCN(CCOC(=O)c3cc4cc([N+](=O)[O-])ccc4oc3=O)CC2)cc1 ZINC000019620118 553614866 /nfs/dbraw/zinc/61/48/66/553614866.db2.gz ZIUDGUGLOZCNLW-UHFFFAOYSA-N 0 0 501.517 2.173 50 5 KEBARN C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000020059349 553671566 /nfs/dbraw/zinc/67/15/66/553671566.db2.gz MFMSMKYABJARPG-UTKZUKDTSA-N 0 0 512.519 2.060 50 5 KEBARN C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000020059351 553671571 /nfs/dbraw/zinc/67/15/71/553671571.db2.gz MFMSMKYABJARPG-UWJYYQICSA-N 0 0 512.519 2.060 50 5 KEBARN C[C@@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000020059353 553671598 /nfs/dbraw/zinc/67/15/98/553671598.db2.gz MFMSMKYABJARPG-DYESRHJHSA-N 0 0 512.519 2.060 50 5 KEBARN C[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000020059356 553671580 /nfs/dbraw/zinc/67/15/80/553671580.db2.gz MFMSMKYABJARPG-LAUBAEHRSA-N 0 0 512.519 2.060 50 5 KEBARN COc1cc(OC)cc(-n2c(CN3CCN(c4ncccn4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1 ZINC000020155214 553598936 /nfs/dbraw/zinc/59/89/36/553598936.db2.gz RXXQMCHEGZPZRL-UHFFFAOYSA-N 0 0 503.519 2.423 50 5 KEBARN CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)cn2C ZINC000020240218 553626226 /nfs/dbraw/zinc/62/62/26/553626226.db2.gz MYPCDZDWRUINFP-UHFFFAOYSA-N 0 0 527.603 2.440 50 5 KEBARN CCn1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21 ZINC000020240343 553626377 /nfs/dbraw/zinc/62/63/77/553626377.db2.gz RKSJNRUGQXCQJI-UHFFFAOYSA-N 0 0 513.576 2.142 50 5 KEBARN CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000020275233 553630636 /nfs/dbraw/zinc/63/06/36/553630636.db2.gz NUZAJCSTWGKUCF-UHFFFAOYSA-N 0 0 504.384 2.272 50 5 KEBARN O=C1CN(CCCN2CCOCC2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000020411017 553646329 /nfs/dbraw/zinc/64/63/29/553646329.db2.gz GKDAGOFUSGVTRO-JYFHCDHNSA-N 0 0 503.559 2.483 50 5 biogenic KEBARN O=C1CN(CCCN2CCOCC2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000020411019 553646357 /nfs/dbraw/zinc/64/63/57/553646357.db2.gz GKDAGOFUSGVTRO-OZXSUGGESA-N 0 0 503.559 2.483 50 5 biogenic KEBARN CC(C)N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000020547737 553671410 /nfs/dbraw/zinc/67/14/10/553671410.db2.gz BYDLIMPCSBQXDK-GJZUVCINSA-N 0 0 521.530 2.044 50 5 KEBARN CC(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000020547739 553671470 /nfs/dbraw/zinc/67/14/70/553671470.db2.gz BYDLIMPCSBQXDK-ATIYNZHBSA-N 0 0 521.530 2.044 50 5 KEBARN CN(Cc1ccccc1)C(=O)CCc1nc(CN2CCN(C(=O)Cc3cccc([N+](=O)[O-])c3)CC2)no1 ZINC000020562431 553673106 /nfs/dbraw/zinc/67/31/06/553673106.db2.gz QYRXZZDVFXCMRE-UHFFFAOYSA-N 0 0 506.563 2.456 50 5 KEBARN COC(=O)c1ccc2c(c1)[nH]c(=O)n(CCCCCC(=O)N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)c2=O ZINC000020616765 553680017 /nfs/dbraw/zinc/68/00/17/553680017.db2.gz PALCJRCUBXMTCV-UHFFFAOYSA-N 0 0 523.546 2.294 50 5 KEBARN COCCN(C(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000023080600 553770397 /nfs/dbraw/zinc/77/03/97/553770397.db2.gz SSHNZMXYKIRCKA-UHFFFAOYSA-N 0 0 508.582 2.064 50 5 KEBARN CCN(CC)S(=O)(=O)c1ccc(OC)c(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000023431103 553775655 /nfs/dbraw/zinc/77/56/55/553775655.db2.gz PQLFSKFKQCCYJM-UHFFFAOYSA-N 0 0 512.610 2.145 50 5 KEBARN O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000024746072 553791307 /nfs/dbraw/zinc/79/13/07/553791307.db2.gz RPQXVVAKYCJKLS-UHFFFAOYSA-N 0 0 504.540 2.119 50 5 KEBARN Cc1ccc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1[N+](=O)[O-] ZINC000024770103 553792144 /nfs/dbraw/zinc/79/21/44/553792144.db2.gz WRXVAXPQBSRSCF-UHFFFAOYSA-N 0 0 509.519 2.230 50 5 KEBARN O=C1CN(CCCN2CCOCC2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000025076825 553792804 /nfs/dbraw/zinc/79/28/04/553792804.db2.gz GKDAGOFUSGVTRO-ZEQKJWHPSA-N 0 0 503.559 2.483 50 5 KEBARN O=C1CN(CCCN2CCOCC2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000025076831 553792770 /nfs/dbraw/zinc/79/27/70/553792770.db2.gz GKDAGOFUSGVTRO-BVAGGSTKSA-N 0 0 503.559 2.483 50 5 KEBARN O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000032717017 553873480 /nfs/dbraw/zinc/87/34/80/553873480.db2.gz ISXISAQNBNKWOX-UHFFFAOYSA-N 0 0 519.539 2.441 50 5 KEBARN O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000032717021 553873562 /nfs/dbraw/zinc/87/35/62/553873562.db2.gz ALJCVEVATSEMQY-UHFFFAOYSA-N 0 0 519.539 2.441 50 5 KEBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000032942973 553876870 /nfs/dbraw/zinc/87/68/70/553876870.db2.gz VSNKJUZQFBRUBN-FPYGCLRLSA-N 0 0 509.924 2.464 50 5 KEBARN CSc1ccc(C(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1[N+](=O)[O-] ZINC000032971921 553882926 /nfs/dbraw/zinc/88/29/26/553882926.db2.gz QWVKSUJSLADWAH-UHFFFAOYSA-N 0 0 520.612 2.166 50 5 KEBARN Cn1c2nc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000033353206 553923808 /nfs/dbraw/zinc/92/38/08/553923808.db2.gz ZKZXBXIMGAXYHP-MRXNPFEDSA-N 0 0 545.961 2.400 50 5 biogenic KEBARN Cn1c2nc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000033353207 553923820 /nfs/dbraw/zinc/92/38/20/553923820.db2.gz ZKZXBXIMGAXYHP-INIZCTEOSA-N 0 0 545.961 2.400 50 5 biogenic KEBARN NC(=O)c1c(SCCSc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000033354114 553928355 /nfs/dbraw/zinc/92/83/55/553928355.db2.gz ZXSCFBHPDJTMOO-UHFFFAOYSA-N 0 0 512.438 2.402 50 5 KEBARN COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000033355724 553936415 /nfs/dbraw/zinc/93/64/15/553936415.db2.gz DXBMYQSJHOAUHP-UHFFFAOYSA-N 0 0 543.587 2.293 50 5 KEBARN O=C(N[C@H](C(=O)NN1S(=O)(=O)c2ccccc2S1(=O)=O)C12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])cc1 ZINC000033358079 553952762 /nfs/dbraw/zinc/95/27/62/553952762.db2.gz REOCBFAPXYNTAB-LXFJAFENSA-N 0 0 574.637 2.334 50 5 KEBARN O=C(N[C@@H](C(=O)NN1S(=O)(=O)c2ccccc2S1(=O)=O)C12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])cc1 ZINC000033358080 553952773 /nfs/dbraw/zinc/95/27/73/553952773.db2.gz REOCBFAPXYNTAB-QNWAOAGUSA-N 0 0 574.637 2.334 50 5 KEBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)/C=C\c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1Cl ZINC000033785443 1066357970 /nfs/dbraw/zinc/35/79/70/1066357970.db2.gz GCSUBIXLBQPYLR-KXQLTZBTSA-N 0 0 512.928 2.316 50 5 KEBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)/C=C\c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl ZINC000033785444 1066358038 /nfs/dbraw/zinc/35/80/38/1066358038.db2.gz GCSUBIXLBQPYLR-SDQPKGBYSA-N 0 0 512.928 2.316 50 5 KEBARN CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4nc5ccccc5s4)C[C@H]32)C1=O ZINC000033821866 553974415 /nfs/dbraw/zinc/97/44/15/553974415.db2.gz NWNMOVMMSXQJPR-IBGZPJMESA-N 0 0 506.544 2.493 50 5 KEBARN Cc1cc(NC(=O)COC(=O)/C=C\c2ccc(S(=O)(=O)N3CCOCC3)cc2)c([N+](=O)[O-])cc1C ZINC000034904366 1066417070 /nfs/dbraw/zinc/41/70/70/1066417070.db2.gz WILHWWPFJWLUFJ-YVMONPNESA-N 0 0 503.533 2.428 50 5 KEBARN COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(CC(=O)N4CCCC4)C[C@H]23)cc1 ZINC000035870828 554085421 /nfs/dbraw/zinc/08/54/21/554085421.db2.gz NLUYIDYUSFLUTI-AOYPEHQESA-N 0 0 521.618 2.248 50 5 KEBARN COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(CC(=O)N4CCCC4)C[C@H]23)cc1 ZINC000035870830 554085370 /nfs/dbraw/zinc/08/53/70/554085370.db2.gz NLUYIDYUSFLUTI-AZGAKELHSA-N 0 0 521.618 2.248 50 5 KEBARN COc1ccccc1CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(CC(=O)N3CCCC3)C[C@H]12 ZINC000035870832 554085432 /nfs/dbraw/zinc/08/54/32/554085432.db2.gz SFWXEDNWSWBWRU-ILBGXUMGSA-N 0 0 521.618 2.248 50 5 KEBARN COc1ccccc1CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(CC(=O)N3CCCC3)C[C@H]12 ZINC000035870834 554085482 /nfs/dbraw/zinc/08/54/82/554085482.db2.gz SFWXEDNWSWBWRU-UKILVPOCSA-N 0 0 521.618 2.248 50 5 KEBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1 ZINC000035926275 554098772 /nfs/dbraw/zinc/09/87/72/554098772.db2.gz IZWBTLOSDIBHHD-UHFFFAOYSA-N 0 0 521.553 2.102 50 5 KEBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCCN(c2nc(CN3CCN(c4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926529 554099450 /nfs/dbraw/zinc/09/94/50/554099450.db2.gz AFFMNBLXVOTLGG-UHFFFAOYSA-N 0 0 517.590 2.353 50 5 KEBARN COc1ccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)CN(CCN2CCOCC2)C(C)=O)cc1 ZINC000035960305 554108112 /nfs/dbraw/zinc/10/81/12/554108112.db2.gz RUBXRBACQKEXGM-VWLOTQADSA-N 0 0 509.563 2.462 50 5 KEBARN COc1ccc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)CN(CCN2CCOCC2)C(C)=O)cc1 ZINC000035960306 554108051 /nfs/dbraw/zinc/10/80/51/554108051.db2.gz RUBXRBACQKEXGM-RUZDIDTESA-N 0 0 509.563 2.462 50 5 KEBARN CN1C2=C(C(=O)N([C@@H](Cc3ccccc3)C(=O)NC[C@@H]3CCCO3)C2)[C@@H](c2cccc([N+](=O)[O-])c2)NC1=O ZINC000035965117 554112491 /nfs/dbraw/zinc/11/24/91/554112491.db2.gz VOHNHYNMQKWEIR-AWRGLXIESA-N 0 0 519.558 2.294 50 5 KEBARN CN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)NC[C@@H]3CCCO3)C2)[C@@H](c2cccc([N+](=O)[O-])c2)NC1=O ZINC000035965123 554112496 /nfs/dbraw/zinc/11/24/96/554112496.db2.gz VOHNHYNMQKWEIR-YZUZCNPQSA-N 0 0 519.558 2.294 50 5 KEBARN COCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)N1C(=O)c1ccc(C)cc1 ZINC000035987624 554121487 /nfs/dbraw/zinc/12/14/87/554121487.db2.gz KQYRKGQWGHSESP-QFIPXVFZSA-N 0 0 510.547 2.139 50 5 KEBARN COCCNC(=O)[C@H]1COC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)N1C(=O)c1ccc(C)cc1 ZINC000035987625 554121551 /nfs/dbraw/zinc/12/15/51/554121551.db2.gz KQYRKGQWGHSESP-JOCHJYFZSA-N 0 0 510.547 2.139 50 5 KEBARN O=C(NCc1ccccn1)[C@@H]1COC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)N1C(=O)c1ccco1 ZINC000035988385 554122469 /nfs/dbraw/zinc/12/24/69/554122469.db2.gz SBMZYKFHJXOEOB-NRFANRHFSA-N 0 0 519.514 2.373 50 5 KEBARN O=C(NCc1ccccn1)[C@H]1COC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)N1C(=O)c1ccco1 ZINC000035988386 554122447 /nfs/dbraw/zinc/12/24/47/554122447.db2.gz SBMZYKFHJXOEOB-OAQYLSRUSA-N 0 0 519.514 2.373 50 5 KEBARN O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 ZINC000038139361 554260127 /nfs/dbraw/zinc/26/01/27/554260127.db2.gz UNHYIMPXTJUQOJ-UHFFFAOYSA-N 0 0 521.353 2.085 50 5 KEBARN O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000038152315 554272538 /nfs/dbraw/zinc/27/25/38/554272538.db2.gz CDSHBORRJHIYBO-UHFFFAOYSA-N 0 0 521.353 2.085 50 5 KEBARN CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000038152361 554272549 /nfs/dbraw/zinc/27/25/49/554272549.db2.gz OSAPKZVGQKTEQE-UHFFFAOYSA-N 0 0 534.591 2.492 50 5 KEBARN CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4cc([N+](=O)[O-])ccc43)CC2)cc1 ZINC000040461200 554286692 /nfs/dbraw/zinc/28/66/92/554286692.db2.gz JSNSSKNGYDHZQN-UHFFFAOYSA-N 0 0 502.549 2.333 50 5 KEBARN NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br ZINC000044460040 554302517 /nfs/dbraw/zinc/30/25/17/554302517.db2.gz GYQGORGJVGMHNA-INIZCTEOSA-N 0 0 525.287 2.042 50 5 KEBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 ZINC000059586966 554407761 /nfs/dbraw/zinc/40/77/61/554407761.db2.gz NNOIAGZGWZJGKO-QFIPXVFZSA-N 0 0 560.610 2.306 50 5 KEBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 ZINC000059586969 554407747 /nfs/dbraw/zinc/40/77/47/554407747.db2.gz NNOIAGZGWZJGKO-JOCHJYFZSA-N 0 0 560.610 2.306 50 5 KEBARN COc1cc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc(OC)c1OC ZINC000059612536 554412712 /nfs/dbraw/zinc/41/27/12/554412712.db2.gz VLKZZHKAHCZASY-UHFFFAOYSA-N 0 0 545.618 2.294 50 5 KEBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000059651414 554418524 /nfs/dbraw/zinc/41/85/24/554418524.db2.gz UFMPVHQHXQJPGK-UHFFFAOYSA-N 0 0 560.610 2.450 50 5 KEBARN COc1ccc(S(=O)(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1[N+](=O)[O-] ZINC000059829379 554432422 /nfs/dbraw/zinc/43/24/22/554432422.db2.gz ZAJFHOFBKJARFN-UHFFFAOYSA-N 0 0 524.555 2.359 50 5 KEBARN CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070686919 553605817 /nfs/dbraw/zinc/60/58/17/553605817.db2.gz HZYSZWJYEHVREB-ZANOAUCBSA-N 0 0 542.493 2.408 50 5 biogenic KEBARN CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000070691733 553608245 /nfs/dbraw/zinc/60/82/45/553608245.db2.gz HZYSZWJYEHVREB-SRFJDDQZSA-N 0 0 542.493 2.408 50 5 biogenic KEBARN C[N+]1([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000077319576 553664834 /nfs/dbraw/zinc/66/48/34/553664834.db2.gz AFYPHWNGUDUHIW-ARXROMJUSA-O 0 0 584.637 2.353 50 5 in-vitro KEBARN C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000079216754 553671270 /nfs/dbraw/zinc/67/12/70/553671270.db2.gz GUQQBLRVXOUDTN-AZCCPLELSA-O 0 0 631.897 2.196 50 5 biogenic KEBARN C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@@H](O)CS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000079216756 553671324 /nfs/dbraw/zinc/67/13/24/553671324.db2.gz GUQQBLRVXOUDTN-CAWSRFLZSA-O 0 0 631.897 2.196 50 5 biogenic KEBARN C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000079216757 553671277 /nfs/dbraw/zinc/67/12/77/553671277.db2.gz GUQQBLRVXOUDTN-PGNINJBRSA-O 0 0 631.897 2.196 50 5 biogenic,in-vitro KEBARN C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@@H](O)CS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000079216759 553671318 /nfs/dbraw/zinc/67/13/18/553671318.db2.gz GUQQBLRVXOUDTN-ZSIXUZTBSA-O 0 0 631.897 2.196 50 5 biogenic,in-vitro KEBARN CC(=O)S[C@H]1C[C@@H](CN(C(=O)OC(C)(C)C)S(N)(=O)=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1 ZINC000091302265 553695105 /nfs/dbraw/zinc/69/51/05/553695105.db2.gz JECWBBGYVBPHIH-IRXDYDNUSA-N 0 0 532.597 2.395 50 5 in-vitro KEBARN O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C(=O)N1c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000095470926 553701391 /nfs/dbraw/zinc/70/13/91/553701391.db2.gz ASSORXYCXPTOIT-UHFFFAOYSA-N 0 0 512.456 2.478 50 5 KEBARN CCn1nc(C(=O)NCc2ccco2)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000096203528 553727802 /nfs/dbraw/zinc/72/78/02/553727802.db2.gz MXQCEYUQGGNMPL-UHFFFAOYSA-N 0 0 519.536 2.456 50 5 KEBARN COCCNC(=O)c1nn(C(C)(C)C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1C ZINC000096203625 553728000 /nfs/dbraw/zinc/72/80/00/553728000.db2.gz CYJLCFJIMLPREK-UHFFFAOYSA-N 0 0 525.584 2.044 50 5 KEBARN COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCOCC2)nn1C(C)(C)C ZINC000096203655 553728323 /nfs/dbraw/zinc/72/83/23/553728323.db2.gz BCHWPXLSRSALHO-UHFFFAOYSA-N 0 0 525.584 2.044 50 5 KEBARN Cc1c(C(N)=O)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000096203854 553728903 /nfs/dbraw/zinc/72/89/03/553728903.db2.gz YKVAVASJPXEJQB-UHFFFAOYSA-N 0 0 505.484 2.140 50 5 KEBARN COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@@H]2CCCO2)nn1C(C)C ZINC000096203882 553728889 /nfs/dbraw/zinc/72/88/89/553728889.db2.gz FRPMIFHWOVKONX-KRWDZBQOSA-N 0 0 525.584 2.306 50 5 KEBARN COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1C(C)C ZINC000096203883 553728885 /nfs/dbraw/zinc/72/88/85/553728885.db2.gz FRPMIFHWOVKONX-QGZVFWFLSA-N 0 0 525.584 2.306 50 5 KEBARN COCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)N1C(=O)c1ccccc1C ZINC000096210080 553729190 /nfs/dbraw/zinc/72/91/90/553729190.db2.gz PCZJBCJDNGEFQC-QFIPXVFZSA-N 0 0 510.547 2.139 50 5 KEBARN COCCNC(=O)[C@H]1COC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)N1C(=O)c1ccccc1C ZINC000096210081 553729168 /nfs/dbraw/zinc/72/91/68/553729168.db2.gz PCZJBCJDNGEFQC-JOCHJYFZSA-N 0 0 510.547 2.139 50 5 KEBARN O=C(c1cccc(F)c1)N(CCN1CCOCC1)C[C@@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2)CCO1 ZINC000096281259 553737096 /nfs/dbraw/zinc/73/70/96/553737096.db2.gz VAAYDIYFKXOFSO-HSZRJFAPSA-N 0 0 500.527 2.050 50 5 KEBARN O=C(c1cccc(F)c1)N(CCN1CCOCC1)C[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2)CCO1 ZINC000096281260 553737148 /nfs/dbraw/zinc/73/71/48/553737148.db2.gz VAAYDIYFKXOFSO-QHCPKHFHSA-N 0 0 500.527 2.050 50 5 KEBARN Cc1ccc([N+](=O)[O-])cc1CN1CCN(CC(O)CN2CCN(Cc3cc([N+](=O)[O-])ccc3C)CC2)CC1 ZINC000096582023 553756432 /nfs/dbraw/zinc/75/64/32/553756432.db2.gz CBVIWIXWRYYMJL-UHFFFAOYSA-N 0 0 526.638 2.416 50 5 KEBARN O=C(/C=C\c1ccc([N+](=O)[O-])cc1)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000097657585 1066419319 /nfs/dbraw/zinc/41/93/19/1066419319.db2.gz VSNKJUZQFBRUBN-BAQGIRSFSA-N 0 0 509.924 2.464 50 5 KEBARN CCCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000097956589 553839854 /nfs/dbraw/zinc/83/98/54/553839854.db2.gz NWQUHMBQFHWOCB-YIXXDRMTSA-N 0 0 535.557 2.435 50 5 KEBARN CCCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000097956590 553839878 /nfs/dbraw/zinc/83/98/78/553839878.db2.gz NWQUHMBQFHWOCB-KCWPFWIISA-N 0 0 535.557 2.435 50 5 KEBARN CC(C)(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000097956593 553840100 /nfs/dbraw/zinc/84/01/00/553840100.db2.gz ONHOYVHVMSXBKI-AJTFRIOCSA-N 0 0 535.557 2.434 50 5 KEBARN CC(C)(C)N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000097956594 553840066 /nfs/dbraw/zinc/84/00/66/553840066.db2.gz ONHOYVHVMSXBKI-AMGIVPHBSA-N 0 0 535.557 2.434 50 5 KEBARN CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)[C@@H]2C1 ZINC000097957096 553844505 /nfs/dbraw/zinc/84/45/05/553844505.db2.gz HXIOAKSCTMVCED-NEKDWFFYSA-N 0 0 581.582 2.123 50 5 KEBARN CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)[C@@H]2C1 ZINC000097957097 553844533 /nfs/dbraw/zinc/84/45/33/553844533.db2.gz HXIOAKSCTMVCED-FIPFOOKPSA-N 0 0 581.582 2.123 50 5 KEBARN COc1cc(NC(=O)COC(=O)/C=C/C(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)c(C)cc1[N+](=O)[O-] ZINC000097982283 554000914 /nfs/dbraw/zinc/00/09/14/554000914.db2.gz JSJOXIWMDPIETM-AATRIKPKSA-N 0 0 560.472 2.357 50 5 KEBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(NC4=NS(=O)(=O)c5ccccc54)cc3)CC2)cc1[N+](=O)[O-] ZINC000097982580 554003694 /nfs/dbraw/zinc/00/36/94/554003694.db2.gz MJHNUFUJPVHWJG-UHFFFAOYSA-N 0 0 585.620 2.311 50 5 KEBARN O=C(/C=C\c1ccccc1[N+](=O)[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000097986597 1066419979 /nfs/dbraw/zinc/41/99/79/1066419979.db2.gz CPEQJTHURWVIKV-YVMONPNESA-N 0 0 502.549 2.104 50 5 KEBARN CCCN1C(=O)N(C)C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(S(=O)(=O)c4ccc(C)cc4)C[C@@H]32)C1=O ZINC000098007379 554063799 /nfs/dbraw/zinc/06/37/99/554063799.db2.gz HPSWGYQGFJUBNY-ATIYNZHBSA-N 0 0 555.613 2.156 50 5 KEBARN CCCN1C(=O)N(C)C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(S(=O)(=O)c4ccc(C)cc4)C[C@@H]32)C1=O ZINC000098007380 554063753 /nfs/dbraw/zinc/06/37/53/554063753.db2.gz HPSWGYQGFJUBNY-GJZUVCINSA-N 0 0 555.613 2.156 50 5 KEBARN O=C(c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000098008104 554065998 /nfs/dbraw/zinc/06/59/98/554065998.db2.gz ABXNRZRXDLZVFR-UHFFFAOYSA-N 0 0 545.437 2.402 50 5 KEBARN O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc(-c2noc(Cn3cc(I)cn3)n2)cc1 ZINC000098008893 554067823 /nfs/dbraw/zinc/06/78/23/554067823.db2.gz KNUBNAQJHJWJAB-UHFFFAOYSA-N 0 0 520.247 2.329 50 5 KEBARN Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)N3CCN(c4ccc(C(=O)N5CCOCC5)cc4[N+](=O)[O-])CC3)cc2)n1C ZINC000098009019 554068711 /nfs/dbraw/zinc/06/87/11/554068711.db2.gz 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554244863 /nfs/dbraw/zinc/24/48/63/554244863.db2.gz HVDYRBSXMGCEHU-ZIAJRCSBSA-N 0 0 509.490 2.079 50 5 KEBARN COc1cc(S(=O)(=O)N2CCN(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)CC2)ccc1-n1cnnn1 ZINC000100226161 554253263 /nfs/dbraw/zinc/25/32/63/554253263.db2.gz KVAUYVUNNJPYRU-UHFFFAOYSA-N 0 0 528.576 2.214 50 5 KEBARN COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000100564130 554419190 /nfs/dbraw/zinc/41/91/90/554419190.db2.gz QPHXBPRZRRSCIA-UHFFFAOYSA-N 0 0 584.654 2.420 50 5 KEBARN CN(C)S(=O)(=O)c1ccc(C(=O)NC(=S)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000100628645 554435276 /nfs/dbraw/zinc/43/52/76/554435276.db2.gz QTRHABSRRKSZNA-UHFFFAOYSA-N 0 0 555.641 2.261 50 5 KEBARN COC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000100838237 554485195 /nfs/dbraw/zinc/48/51/95/554485195.db2.gz OUKMUALNOJVUCE-WYWXSHKMSA-N 0 0 523.523 2.250 50 5 KEBARN COC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000100838239 554485172 /nfs/dbraw/zinc/48/51/72/554485172.db2.gz OUKMUALNOJVUCE-JGZDWKDESA-N 0 0 523.523 2.250 50 5 KEBARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000100838240 554485162 /nfs/dbraw/zinc/48/51/62/554485162.db2.gz KZNUNJAYFWGSMA-WYWXSHKMSA-N 0 0 523.523 2.250 50 5 KEBARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000100838242 554485181 /nfs/dbraw/zinc/48/51/81/554485181.db2.gz KZNUNJAYFWGSMA-JGZDWKDESA-N 0 0 523.523 2.250 50 5 KEBARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000100838259 554485468 /nfs/dbraw/zinc/48/54/68/554485468.db2.gz RPYPIVUXWYAKPU-PZDOZLBDSA-N 0 0 523.523 2.250 50 5 KEBARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000100838263 554485464 /nfs/dbraw/zinc/48/54/64/554485464.db2.gz RPYPIVUXWYAKPU-FNUHDPNESA-N 0 0 523.523 2.250 50 5 KEBARN COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(CC(=O)N4CCCC4)C[C@H]23)cc1OC ZINC000100921663 554521565 /nfs/dbraw/zinc/52/15/65/554521565.db2.gz BFOYSEYAXMVHTI-ILBGXUMGSA-N 0 0 551.644 2.256 50 5 KEBARN COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(CC(=O)N4CCCC4)C[C@H]23)cc1OC ZINC000100921665 554521543 /nfs/dbraw/zinc/52/15/43/554521543.db2.gz BFOYSEYAXMVHTI-UKILVPOCSA-N 0 0 551.644 2.256 50 5 KEBARN COc1cc(/C=C\C(=O)NCCn2ncc3c2ncn(Cc2cccc([N+](=O)[O-])c2)c3=O)cc(OC)c1OC ZINC000101008101 554556131 /nfs/dbraw/zinc/55/61/31/554556131.db2.gz QGJSEAMGNRBQGZ-FPLPWBNLSA-N 0 0 534.529 2.405 50 5 KEBARN COc1cc(/C=C\C(=O)NCCn2ncc3c2ncn(Cc2ccc([N+](=O)[O-])cc2)c3=O)cc(OC)c1OC ZINC000101008127 554556308 /nfs/dbraw/zinc/55/63/08/554556308.db2.gz WDVUNNAHAPRMFT-TWGQIWQCSA-N 0 0 534.529 2.405 50 5 KEBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(OC(C)=O)cc3)N3N=CC=C[C@@H]23)C1O ZINC000101033466 554565326 /nfs/dbraw/zinc/56/53/26/554565326.db2.gz BYMJNWYQNWZOLI-AGOPTVSRSA-N 0 0 504.455 2.126 50 5 KEBARN N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1 ZINC000101054672 554569181 /nfs/dbraw/zinc/56/91/81/554569181.db2.gz TVVLVHALOISILB-UHFFFAOYSA-N 0 0 544.431 2.056 50 5 KEBARN COCCCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCc2ccc(OC)c(OC)c2)c1=N ZINC000101072785 554576292 /nfs/dbraw/zinc/57/62/92/554576292.db2.gz GYTSIAAIYAPYKE-UHFFFAOYSA-N 0 0 505.575 2.463 50 5 KEBARN COc1ccc(CCn2c(=N)c(C(=O)NC[C@@H]3CCCO3)cc3c2nc2ccccn2c3=O)cc1OC ZINC000101087382 554580866 /nfs/dbraw/zinc/58/08/66/554580866.db2.gz VCUREEAPHUKHRP-SFHVURJKSA-N 0 0 503.559 2.297 50 5 KEBARN COc1ccc(CCn2c(=N)c(C(=O)NC[C@H]3CCCO3)cc3c2nc2ccccn2c3=O)cc1OC ZINC000101087386 554580928 /nfs/dbraw/zinc/58/09/28/554580928.db2.gz VCUREEAPHUKHRP-GOSISDBHSA-N 0 0 503.559 2.297 50 5 KEBARN COCCCn1c(=N)c(C(=O)NCCc2ccc(OC)c(OC)c2)cc2c1nc1c(C)cccn1c2=O ZINC000101112514 554642075 /nfs/dbraw/zinc/64/20/75/554642075.db2.gz 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/nfs/dbraw/zinc/83/54/04/554835404.db2.gz MZOCITWERHQFCM-UHFFFAOYSA-N 0 0 598.598 2.393 50 5 KEBARN O=C(Cn1cc(I)c(=O)c(I)c1)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000102221344 554899134 /nfs/dbraw/zinc/89/91/34/554899134.db2.gz GRYGIOFLIVCAIA-UHFFFAOYSA-N 0 0 568.061 2.392 50 5 KEBARN Cn1c(N)c(C(=O)COC(=O)c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)c(=O)n(C)c1=O ZINC000102221481 554899369 /nfs/dbraw/zinc/89/93/69/554899369.db2.gz YUBUCMXWZLPAGC-UHFFFAOYSA-N 0 0 527.540 2.375 50 5 KEBARN NC(=O)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br ZINC000102778645 555064839 /nfs/dbraw/zinc/06/48/39/555064839.db2.gz IFQIIABVTAWQNV-HNNXBMFYSA-N 0 0 527.715 2.166 50 5 KEBARN CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)[C@H]2C1 ZINC000102789088 555068533 /nfs/dbraw/zinc/06/85/33/555068533.db2.gz HXIOAKSCTMVCED-LXFBAYGMSA-N 0 0 581.582 2.123 50 5 KEBARN Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000102900944 555139963 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COc1cc(NC(=O)COC(=O)/C=C\C(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)c(C)cc1[N+](=O)[O-] ZINC000102958281 1066229633 /nfs/dbraw/zinc/22/96/33/1066229633.db2.gz JSJOXIWMDPIETM-WAYWQWQTSA-N 0 0 560.472 2.357 50 5 KEBARN CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)c1ccc2c(c1)OCCO2 ZINC000103004161 555202356 /nfs/dbraw/zinc/20/23/56/555202356.db2.gz YESDEVMZNGPABV-DEOSSOPVSA-N 0 0 563.585 2.250 50 5 KEBARN CC(C)[C@@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)c1ccc2c(c1)OCCO2 ZINC000103004165 555202564 /nfs/dbraw/zinc/20/25/64/555202564.db2.gz YESDEVMZNGPABV-XMMPIXPASA-N 0 0 563.585 2.250 50 5 KEBARN O=C(c1ccc(OC[C@@H]2CCCO2)cc1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000103010494 555205842 /nfs/dbraw/zinc/20/58/42/555205842.db2.gz ACKCZQNJEXQCSF-QFIPXVFZSA-N 0 0 560.629 2.136 50 5 KEBARN O=C(c1ccc(OC[C@H]2CCCO2)cc1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000103010497 555205814 /nfs/dbraw/zinc/20/58/14/555205814.db2.gz ACKCZQNJEXQCSF-JOCHJYFZSA-N 0 0 560.629 2.136 50 5 KEBARN CN(C)S(=O)(=O)c1cc(NC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)ccc1Cl ZINC000103012085 555207025 /nfs/dbraw/zinc/20/70/25/555207025.db2.gz PTDSTNFWKMAFLU-UHFFFAOYSA-N 0 0 616.118 2.375 50 5 KEBARN CC(C)CN(C(=O)CN(C)C(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000103038445 1066386746 /nfs/dbraw/zinc/38/67/46/1066386746.db2.gz YDJMRPVUTXUZFF-CLFYSBASSA-N 0 0 535.001 2.497 50 5 KEBARN CC(C)CN(C(=O)CN(C)C(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000103038447 555223881 /nfs/dbraw/zinc/22/38/81/555223881.db2.gz YDJMRPVUTXUZFF-VQHVLOKHSA-N 0 0 535.001 2.497 50 5 KEBARN CCSc1nnc(NC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)s1 ZINC000103050941 555233211 /nfs/dbraw/zinc/23/32/11/555233211.db2.gz YIECTRASXPRDHM-UHFFFAOYSA-N 0 0 542.665 2.434 50 5 KEBARN COCCNC(=O)c1nn(-c2ccccc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1C ZINC000103056003 555237445 /nfs/dbraw/zinc/23/74/45/555237445.db2.gz IYCHKWCJMANHJV-UHFFFAOYSA-N 0 0 545.574 2.278 50 5 KEBARN Cc1c(C(=O)N2CCOCC2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000103056114 555237397 /nfs/dbraw/zinc/23/73/97/555237397.db2.gz ZNBLNIHNMUPAIV-UHFFFAOYSA-N 0 0 557.585 2.375 50 5 KEBARN CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2C)ccc1C ZINC000103061426 555242610 /nfs/dbraw/zinc/24/26/10/555242610.db2.gz HOFGCIAAIRZCLQ-UHFFFAOYSA-N 0 0 563.618 2.404 50 5 KEBARN CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2C)c1 ZINC000103061443 555242643 /nfs/dbraw/zinc/24/26/43/555242643.db2.gz IZRABUFPAATQOU-UHFFFAOYSA-N 0 0 563.618 2.404 50 5 KEBARN Cc1c(C(=O)NC[C@@H]2CCCO2)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000103066014 555246538 /nfs/dbraw/zinc/24/65/38/555246538.db2.gz GBWORIJXGWSKGX-SFHVURJKSA-N 0 0 537.595 2.403 50 5 KEBARN Cc1c(C(=O)NC[C@H]2CCCO2)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000103066016 555246437 /nfs/dbraw/zinc/24/64/37/555246437.db2.gz GBWORIJXGWSKGX-GOSISDBHSA-N 0 0 537.595 2.403 50 5 KEBARN COCC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc(OC)cc1 ZINC000103087373 555266114 /nfs/dbraw/zinc/26/61/14/555266114.db2.gz NTKNYTCCKGAAIR-VWLOTQADSA-N 0 0 539.589 2.088 50 5 KEBARN COCC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(OC)cc1 ZINC000103087376 555266040 /nfs/dbraw/zinc/26/60/40/555266040.db2.gz NTKNYTCCKGAAIR-RUZDIDTESA-N 0 0 539.589 2.088 50 5 KEBARN COCCN(C(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000103089085 555268073 /nfs/dbraw/zinc/26/80/73/555268073.db2.gz MLTSRJSNFLHNNF-UHFFFAOYSA-N 0 0 542.599 2.457 50 5 KEBARN O=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc([N+](=O)[O-])cc1 ZINC000103101616 555279041 /nfs/dbraw/zinc/27/90/41/555279041.db2.gz CUKRWQHYDSEYET-UHFFFAOYSA-N 0 0 528.337 2.174 50 5 KEBARN COc1cc(NC(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)c(C)cc1[N+](=O)[O-] ZINC000103101621 555279101 /nfs/dbraw/zinc/27/91/01/555279101.db2.gz NFMRCDOZAGADHP-UHFFFAOYSA-N 0 0 572.390 2.491 50 5 KEBARN COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCOCC2)nn1-c1ccc(OC)cc1 ZINC000103107032 555283438 /nfs/dbraw/zinc/28/34/38/555283438.db2.gz FOUJKQSBBPVBLW-UHFFFAOYSA-N 0 0 575.600 2.287 50 5 KEBARN COCCNC(=O)c1nn(-c2ccc(C)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NCCOC)c1C ZINC000103107116 555283365 /nfs/dbraw/zinc/28/33/65/555283365.db2.gz CWMMLQUQIOAIAW-UHFFFAOYSA-N 0 0 547.590 2.491 50 5 KEBARN O=C(COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)c1ccc2c(c1)NC(=O)CO2 ZINC000103113228 555286403 /nfs/dbraw/zinc/28/64/03/555286403.db2.gz GHECZNJGCZENMM-UHFFFAOYSA-N 0 0 537.934 2.406 50 5 KEBARN O=C(COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)NCc1ccc2c(c1)OCO2 ZINC000103113239 555286443 /nfs/dbraw/zinc/28/64/43/555286443.db2.gz QVZUTHDQSUVSGC-UHFFFAOYSA-N 0 0 539.950 2.237 50 5 KEBARN O=C(OCCN1C(=O)c2ccccc2C1=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000103113253 555286370 /nfs/dbraw/zinc/28/63/70/555286370.db2.gz MRTLTBPVJULQCK-UHFFFAOYSA-N 0 0 521.935 2.488 50 5 KEBARN O=C(COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)N1CC(=O)Nc2ccccc21 ZINC000103113283 555286418 /nfs/dbraw/zinc/28/64/18/555286418.db2.gz MZJRWAOMIZRWIG-UHFFFAOYSA-N 0 0 536.950 2.177 50 5 KEBARN CCOC(=O)Nc1ccc2c(COC(=O)CNS(=O)(=O)c3ccc(N(C)C)c([N+](=O)[O-])c3)cc(=O)oc2c1 ZINC000103124041 555292090 /nfs/dbraw/zinc/29/20/90/555292090.db2.gz VELBQMGWVNJHMX-UHFFFAOYSA-N 0 0 548.530 2.357 50 5 KEBARN CCOC(=O)Nc1ccc2c(COC(=O)CNS(=O)(=O)c3ccc(NC)c([N+](=O)[O-])c3)cc(=O)oc2c1 ZINC000103124069 555292092 /nfs/dbraw/zinc/29/20/92/555292092.db2.gz LHEUIZQIVWTHGM-UHFFFAOYSA-N 0 0 534.503 2.333 50 5 KEBARN CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1 ZINC000103124075 555292088 /nfs/dbraw/zinc/29/20/88/555292088.db2.gz UPUZMVYDGHLQAG-UHFFFAOYSA-N 0 0 540.576 2.212 50 5 KEBARN CCOC(=O)c1c(C)c(C(=O)N(C)C)sc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000103128491 555296752 /nfs/dbraw/zinc/29/67/52/555296752.db2.gz NLBDJWXFMBIEGK-UHFFFAOYSA-N 0 0 541.560 2.042 50 5 KEBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000103128495 555296723 /nfs/dbraw/zinc/29/67/23/555296723.db2.gz FVXJEGICNOOWAM-UHFFFAOYSA-N 0 0 551.574 2.428 50 5 KEBARN COc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c([N+](=O)[O-])cc1OC ZINC000103130413 555299141 /nfs/dbraw/zinc/29/91/41/555299141.db2.gz UAOYOZLIQRJNCL-UHFFFAOYSA-N 0 0 543.938 2.082 50 5 KEBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000103131496 555300740 /nfs/dbraw/zinc/30/07/40/555300740.db2.gz IQTRDNUUWSTVCX-RXVVDRJESA-N 0 0 529.527 2.062 50 5 KEBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000103131499 555300841 /nfs/dbraw/zinc/30/08/41/555300841.db2.gz IQTRDNUUWSTVCX-GHTZIAJQSA-N 0 0 529.527 2.062 50 5 KEBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000103131503 555300833 /nfs/dbraw/zinc/30/08/33/555300833.db2.gz IQTRDNUUWSTVCX-NQIIRXRSSA-N 0 0 529.527 2.062 50 5 KEBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000103131506 555300790 /nfs/dbraw/zinc/30/07/90/555300790.db2.gz IQTRDNUUWSTVCX-WIYYLYMNSA-N 0 0 529.527 2.062 50 5 KEBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1 ZINC000103131926 555301262 /nfs/dbraw/zinc/30/12/62/555301262.db2.gz VPCXFCVXCMWSOK-UHFFFAOYSA-N 0 0 536.519 2.403 50 5 KEBARN O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000103138799 555308692 /nfs/dbraw/zinc/30/86/92/555308692.db2.gz LJAQZYADZNYOEB-UHFFFAOYSA-N 0 0 564.960 2.201 50 5 KEBARN COCCNC(=O)c1nn(-c2ccc(OC)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1C ZINC000103152104 555317910 /nfs/dbraw/zinc/31/79/10/555317910.db2.gz AJBWBFOKDNQGON-UHFFFAOYSA-N 0 0 575.600 2.287 50 5 KEBARN COc1ccccc1Cc1nc2c(c(N3CCOCC3)n1)CN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2 ZINC000103250242 555344199 /nfs/dbraw/zinc/34/41/99/555344199.db2.gz GWSIMALXGDAMAP-UHFFFAOYSA-N 0 0 570.584 2.476 50 5 KEBARN COCCNC(=O)c1nn(-c2ccc(F)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NCCOC)c1C ZINC000103433820 555415821 /nfs/dbraw/zinc/41/58/21/555415821.db2.gz HJFINNUZUMJVBX-UHFFFAOYSA-N 0 0 551.553 2.321 50 5 KEBARN COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCOCC2)nn1-c1ccc(F)cc1 ZINC000103433848 555415718 /nfs/dbraw/zinc/41/57/18/555415718.db2.gz HXFKAOYXUIUKOP-UHFFFAOYSA-N 0 0 563.564 2.417 50 5 KEBARN Cc1c(C(=O)N2CCOCC2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000103433878 555415997 /nfs/dbraw/zinc/41/59/97/555415997.db2.gz SYXVKAFPGBSBNH-UHFFFAOYSA-N 0 0 537.595 2.140 50 5 KEBARN COCCNC(=O)c1nn(-c2ccccc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NCCOC)c1C ZINC000103433903 555416047 /nfs/dbraw/zinc/41/60/47/555416047.db2.gz GNQOXNFVKYVUGI-UHFFFAOYSA-N 0 0 533.563 2.182 50 5 KEBARN C[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000150662735 571527870 /nfs/dbraw/zinc/52/78/70/571527870.db2.gz GYIYVRCURJSFKE-SICUDWHYSA-N 0 0 732.791 2.239 50 5 KEBARN C[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000150662736 571527805 /nfs/dbraw/zinc/52/78/05/571527805.db2.gz GYIYVRCURJSFKE-QZFRTWIZSA-N 0 0 732.791 2.239 50 5 KEBARN CC(=O)OC[C@@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000150663570 571528142 /nfs/dbraw/zinc/52/81/42/571528142.db2.gz YRHOYFGQQGTDGO-DGKNVCCWSA-N 0 0 633.559 2.283 50 5 KEBARN CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000150663571 571528159 /nfs/dbraw/zinc/52/81/59/571528159.db2.gz 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CCCN1C(=O)N(C)C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(S(=O)(=O)c4ccc(C)cc4)C[C@H]32)C1=O ZINC000230038665 572181125 /nfs/dbraw/zinc/18/11/25/572181125.db2.gz HPSWGYQGFJUBNY-BKMJKUGQSA-N 0 0 555.613 2.156 50 5 KEBARN CCCN1C(=O)N(C)C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)C[C@H]32)C1=O ZINC000230038922 572181137 /nfs/dbraw/zinc/18/11/37/572181137.db2.gz GLBFDRDMBPYRDJ-LVXARBLLSA-N 0 0 505.531 2.299 50 5 KEBARN CCCN1C(=O)N(C)C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)C[C@H]32)C1=O ZINC000230038926 572180988 /nfs/dbraw/zinc/18/09/88/572180988.db2.gz GLBFDRDMBPYRDJ-HFZDXXHNSA-N 0 0 505.531 2.299 50 5 KEBARN CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000248263961 572257507 /nfs/dbraw/zinc/25/75/07/572257507.db2.gz NLVMZXVGZDVXDA-BHIFYINESA-N 0 0 509.563 2.070 50 5 KEBARN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000248263965 572257492 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COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(OC(C)=O)cc3)N3N=CC=C[C@@H]23)C1O ZINC000253486988 572290074 /nfs/dbraw/zinc/29/00/74/572290074.db2.gz BYMJNWYQNWZOLI-MQGJPIDWSA-N 0 0 504.455 2.126 50 5 KEBARN C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000253503897 572296326 /nfs/dbraw/zinc/29/63/26/572296326.db2.gz GUQQBLRVXOUDTN-FDFWUEEYSA-O 0 0 631.897 2.196 50 5 KEBARN C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000253503900 572296282 /nfs/dbraw/zinc/29/62/82/572296282.db2.gz GUQQBLRVXOUDTN-IKHSOWSESA-O 0 0 631.897 2.196 50 5 KEBARN C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000253503904 572296321 /nfs/dbraw/zinc/29/63/21/572296321.db2.gz GUQQBLRVXOUDTN-KCCBTAJQSA-O 0 0 631.897 2.196 50 5 KEBARN 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50 5 KEBARN C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@@H](O)CS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000583645995 717184910 /nfs/dbraw/zinc/18/49/10/717184910.db2.gz GUQQBLRVXOUDTN-DPSGZLLFSA-O 0 0 631.897 2.196 50 5 KEBARN C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000583646003 717184697 /nfs/dbraw/zinc/18/46/97/717184697.db2.gz GUQQBLRVXOUDTN-XLUNSVCDSA-O 0 0 631.897 2.196 50 5 KEBARN O=C(NCCn1cnc2ccccc2c1=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@H](Cn4c(=O)cccc43)[C@@H]12 ZINC000618250531 1066361699 /nfs/dbraw/zinc/36/16/99/1066361699.db2.gz MEALSLXGEHPPCB-OCFHQSIDSA-N 0 0 552.591 2.447 50 5 KEBARN CCOC(=O)N1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3C[C@@H]4C[C@@H](Cn5c(=O)cccc54)[C@@H]23)CC1 ZINC000888105612 1066230454 /nfs/dbraw/zinc/23/04/54/1066230454.db2.gz FMGDNNZIUNNASU-SLXNBQQMSA-N 0 0 521.574 2.222 50 5 KEBARN