smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(S(=O)(=O)[N-][C@H]2CCN(C)C(=O)C2)c(F)cc1[N+](=O)[O-] ZINC001211510434 734416577 /nfs/dbraw/zinc/41/65/77/734416577.db2.gz TZPXRCXYVMCQOO-VIFPVBQESA-N -1 3 345.352 0.941 20 5 ECBDHM O=C(Cc1ncc[nH]1)N[C@H]1C[C@H](Nc2cc[n-]c(=O)c2[N+](=O)[O-])C1 ZINC001059283852 745670842 /nfs/dbraw/zinc/67/08/42/745670842.db2.gz OIELEYALDUZODF-KYZUINATSA-N -1 3 332.320 0.720 20 5 ECBDHM CN(CCN(C)c1cc[n-]c(=O)c1[N+](=O)[O-])C(=O)Cc1cncn1C ZINC001105432451 750059643 /nfs/dbraw/zinc/05/96/43/750059643.db2.gz NWNQLLXASRLPTN-UHFFFAOYSA-N -1 3 348.363 0.566 20 5 ECBDHM CN(CCN(C)c1cc[n-]c(=O)c1[N+](=O)[O-])C(=O)c1ncccn1 ZINC001105452075 750988109 /nfs/dbraw/zinc/98/81/09/750988109.db2.gz LNWBDKZVFHJCBG-UHFFFAOYSA-N -1 3 332.320 0.694 20 5 ECBDHM O=C(N[C@@H]1[C@H]2CN(c3cc[n-]c(=O)c3[N+](=O)[O-])C[C@H]21)c1ccc[nH]1 ZINC001060382596 764037845 /nfs/dbraw/zinc/03/78/45/764037845.db2.gz FFGXKXQDDPONTP-GDGBQDQQSA-N -1 3 329.316 0.888 20 5 ECBDHM CCn1cnc(C(=O)N2CCN(c3cc[n-]c(=O)c3[N+](=O)[O-])CC2)c1 ZINC001055860306 770006129 /nfs/dbraw/zinc/00/61/29/770006129.db2.gz SHELYIOSUSCSEM-UHFFFAOYSA-N -1 3 346.347 0.874 20 5 ECBDHM Cn1cnc([N+](=O)[O-])c1CN[C@H]1C[C@H](NC(=O)c2ncccc2[O-])C1 ZINC001020098335 772156532 /nfs/dbraw/zinc/15/65/32/772156532.db2.gz HVEFAHXJEGRBNF-MGCOHNPYSA-N -1 3 346.347 0.480 20 5 ECBDHM Cc1cc([N+](=O)[O-])cnc1N1CCC(NC(=O)c2cn[n-]n2)CC1 ZINC001057973675 773316182 /nfs/dbraw/zinc/31/61/82/773316182.db2.gz RMRUSXSGTNNDRC-UHFFFAOYSA-N -1 3 331.336 0.815 20 5 ECBDHM CN(C(=O)c1cn[nH]n1)C1CCN(c2cc[n-]c(=O)c2[N+](=O)[O-])CC1 ZINC001058096243 773529078 /nfs/dbraw/zinc/52/90/78/773529078.db2.gz VLPHJISTDYUCJZ-UHFFFAOYSA-N -1 3 347.335 0.555 20 5 ECBDHM O=C(NCC1=CCN(c2cc[n-]c(=O)c2[N+](=O)[O-])CC1)c1ccn[nH]1 ZINC001069812044 790047753 /nfs/dbraw/zinc/04/77/53/790047753.db2.gz QLMIKHAAJMEEFH-UHFFFAOYSA-N -1 3 344.331 0.985 20 5 ECBDHM COc1cc(S(=O)(=O)[N-][C@@H](CO)CC(F)F)ccc1[N+](=O)[O-] ZINC000428411830 210259838 /nfs/dbraw/zinc/25/98/38/210259838.db2.gz GPVHVTORVPQISQ-SSDOTTSWSA-N -1 3 340.304 0.898 20 5 ECBDHM CCn1cc([N+](=O)[O-])c(C(=O)NCc2nnc(C(F)(F)F)[n-]2)n1 ZINC000427502750 210204178 /nfs/dbraw/zinc/20/41/78/210204178.db2.gz UTVGTWIALQQJHY-UHFFFAOYSA-N -1 3 333.230 0.878 20 5 ECBDHM CCn1cc([N+](=O)[O-])c(C(=O)NCc2n[n-]c(C(F)(F)F)n2)n1 ZINC000427502750 210204181 /nfs/dbraw/zinc/20/41/81/210204181.db2.gz UTVGTWIALQQJHY-UHFFFAOYSA-N -1 3 333.230 0.878 20 5 ECBDHM CCn1cc([N+](=O)[O-])c(C(=O)NCc2nc(C(F)(F)F)n[n-]2)n1 ZINC000427502750 210204185 /nfs/dbraw/zinc/20/41/85/210204185.db2.gz UTVGTWIALQQJHY-UHFFFAOYSA-N -1 3 333.230 0.878 20 5 ECBDHM COc1c(C(=O)N2CCC[C@]3(C2)NC(=O)[N-]C3=O)cccc1[N+](=O)[O-] ZINC000327045655 201077763 /nfs/dbraw/zinc/07/77/63/201077763.db2.gz LQIWFWQQBLCPNG-OAHLLOKOSA-N -1 3 348.315 0.418 20 5 ECBDHM COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]C[C@@H](C)CCO 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YOZKUTMJRYROGR-UHFFFAOYSA-N -1 3 333.341 0.737 20 5 ECBDHM O=C(c1cc([N+](=O)[O-])c[n-]c1=O)N1CC[C@@H](CN2CCOCC2)C1 ZINC000266595108 248375190 /nfs/dbraw/zinc/37/51/90/248375190.db2.gz YMQWFHZEZDCGSK-NSHDSACASA-N -1 3 336.348 0.490 20 5 ECBDHM Cn1cnc(S(=O)(=O)[N-]Cc2nc3cc([N+](=O)[O-])ccc3[nH]2)c1 ZINC000443988563 211046951 /nfs/dbraw/zinc/04/69/51/211046951.db2.gz PHUHOIALRQPGSC-UHFFFAOYSA-N -1 3 336.333 0.683 20 5 ECBDHM Cc1ccc(S(=O)(=O)[N-]Cc2cc(C(N)=O)no2)c([N+](=O)[O-])c1 ZINC000443762481 211035212 /nfs/dbraw/zinc/03/52/12/211035212.db2.gz FAVUHEGLRXUCOQ-UHFFFAOYSA-N -1 3 340.317 0.469 20 5 ECBDHM COC(=O)[C@@H]([N-]S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-])C1CC1 ZINC000267686320 251255419 /nfs/dbraw/zinc/25/54/19/251255419.db2.gz FFTRUQIEQOGPGP-LBPRGKRZSA-N -1 3 344.345 0.833 20 5 ECBDHM NC(=O)[N-]C(=O)OCCCN1CCOc2ccc([N+](=O)[O-])cc2C1 ZINC000496169676 255077488 /nfs/dbraw/zinc/07/74/88/255077488.db2.gz LCUXIGOWXALRKV-UHFFFAOYSA-N -1 3 338.320 0.984 20 5 ECBDHM O=C([N-][C@H]1CCS(=O)(=O)C1)C(F)(F)c1ccc([N+](=O)[O-])cc1 ZINC000272130446 296761563 /nfs/dbraw/zinc/76/15/63/296761563.db2.gz WIEIDSQDIGCHAA-VIFPVBQESA-N -1 3 334.300 0.990 20 5 ECBDHM CC1(C[N-]S(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)OCCO1 ZINC000272462928 296768340 /nfs/dbraw/zinc/76/83/40/296768340.db2.gz LQDMVNQKVUDFNF-UHFFFAOYSA-N -1 3 330.362 0.820 20 5 ECBDHM COC[C@@H](CCO)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC ZINC000270368774 263238478 /nfs/dbraw/zinc/23/84/78/263238478.db2.gz JGWIUUKOBGUYJE-SECBINFHSA-N -1 3 334.350 0.279 20 5 ECBDHM COc1c(F)cc(S(=O)(=O)[N-]Cc2nncn2C)cc1[N+](=O)[O-] ZINC000275180665 263561633 /nfs/dbraw/zinc/56/16/33/263561633.db2.gz KKJAILZSNPMFMN-UHFFFAOYSA-N -1 3 345.312 0.350 20 5 ECBDHM CCOC(=O)Cc1nnc([N-]C(=O)c2cc([N+](=O)[O-])n[nH]2)s1 ZINC000285748868 264338474 /nfs/dbraw/zinc/33/84/74/264338474.db2.gz LOSXRFIFRWONPQ-UHFFFAOYSA-N -1 3 326.294 0.527 20 5 ECBDHM CN(C)c1n[nH]c([N-]C(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)n1 ZINC000285851441 264344694 /nfs/dbraw/zinc/34/46/94/264344694.db2.gz AFNLLSQZNZZRAY-UHFFFAOYSA-N -1 3 334.292 0.802 20 5 ECBDHM CCn1cc(S(=O)(=O)[N-][C@H]2CCN(C3CC3)C2)c([N+](=O)[O-])n1 ZINC000339044417 297316209 /nfs/dbraw/zinc/31/62/09/297316209.db2.gz SCUWZPJNHYKPNE-VIFPVBQESA-N -1 3 329.382 0.326 20 5 ECBDHM Cc1sc(S(=O)(=O)[N-]Cc2nnc3n2CCC3)cc1[N+](=O)[O-] ZINC000343466860 297882984 /nfs/dbraw/zinc/88/29/84/297882984.db2.gz RNJSDPCGSCSWHJ-UHFFFAOYSA-N -1 3 343.390 0.981 20 5 ECBDHM O=C(CN1CC(=O)[N-]C1=O)NCCc1ccc(Cl)cc1[N+](=O)[O-] ZINC000351613973 298801907 /nfs/dbraw/zinc/80/19/07/298801907.db2.gz CPPFYMQVWQZLPW-UHFFFAOYSA-N -1 3 340.723 0.459 20 5 ECBDHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]CCCn1cncn1 ZINC000045742753 436374195 /nfs/dbraw/zinc/37/41/95/436374195.db2.gz SSDSBORETPZRMM-UHFFFAOYSA-N -1 3 341.349 0.564 20 5 ECBDHM CC(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000056288190 436589981 /nfs/dbraw/zinc/58/99/81/436589981.db2.gz JQXIZTVXWFSYGT-LBPRGKRZSA-N -1 3 334.332 0.930 20 5 ECBDHM Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-][C@H]1C(=O)NCC[C@H]1C ZINC000195479155 302049963 /nfs/dbraw/zinc/04/99/63/302049963.db2.gz ZKSUDNSWWPYFDY-LDYMZIIASA-N -1 3 327.362 0.706 20 5 ECBDHM C[C@@]1(c2ccc(NC(=O)c3n[nH]cc3[N+](=O)[O-])cc2)NC(=O)[N-]C1=O ZINC000536530597 302137796 /nfs/dbraw/zinc/13/77/96/302137796.db2.gz LYZSLRDICXCOMB-AWEZNQCLSA-N -1 3 344.287 0.625 20 5 ECBDHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]Cc1nccn1C ZINC000272330942 436711655 /nfs/dbraw/zinc/71/16/55/436711655.db2.gz DTFYALBZNPBWQA-UHFFFAOYSA-N -1 3 326.334 0.815 20 5 ECBDHM Cn1ncc2c1ncc(C(=O)NCCn1cc([N+](=O)[O-])cn1)c2[O-] ZINC000119383192 436668013 /nfs/dbraw/zinc/66/80/13/436668013.db2.gz CNTGBSCMLSQHED-UHFFFAOYSA-N -1 3 331.292 0.209 20 5 ECBDHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@@H](C)C[S@@](C)=O ZINC000273603692 436770377 /nfs/dbraw/zinc/77/03/77/436770377.db2.gz RYXPUVIPNVRZAV-FFVOIRBGSA-N -1 3 336.391 0.649 20 5 ECBDHM Cc1ccc(S(=O)(=O)[N-][C@@H]2CCC(=O)N(C)C2)c([N+](=O)[O-])c1 ZINC000160088180 436869178 /nfs/dbraw/zinc/86/91/78/436869178.db2.gz CDPMDQLNQGFYGW-SNVBAGLBSA-N -1 3 327.362 0.802 20 5 ECBDHM CCOCCNC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000280660586 436911892 /nfs/dbraw/zinc/91/18/92/436911892.db2.gz AOYPRWCFVLUZES-UHFFFAOYSA-N -1 3 331.350 0.026 20 5 ECBDHM COCCCNC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000280809489 436924303 /nfs/dbraw/zinc/92/43/03/436924303.db2.gz QZIRGSIQHOUTTP-UHFFFAOYSA-N -1 3 331.350 0.026 20 5 ECBDHM O=C(C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCSCC1 ZINC000280830595 436924498 /nfs/dbraw/zinc/92/44/98/436924498.db2.gz SWZKWMWGPKLXGM-UHFFFAOYSA-N -1 3 345.402 0.449 20 5 ECBDHM O=C(CN1CCC(c2nc(=O)[n-][nH]2)CC1)Nc1ccccc1[N+](=O)[O-] ZINC000281055966 436943133 /nfs/dbraw/zinc/94/31/33/436943133.db2.gz RIVGDWHZSYQVFC-UHFFFAOYSA-N -1 3 346.347 0.824 20 5 ECBDHM COCCN(C)CC[N-]S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-] ZINC000275705505 437003058 /nfs/dbraw/zinc/00/30/58/437003058.db2.gz SWJNDFCOSOXNTE-UHFFFAOYSA-N -1 3 347.393 0.460 20 5 ECBDHM Cn1cc(C(=O)N2CC(Oc3ccc([N+](=O)[O-])cc3)C2)c(=O)[n-]c1=O ZINC000276365356 437093896 /nfs/dbraw/zinc/09/38/96/437093896.db2.gz QBMVWCUDJWUBBR-UHFFFAOYSA-N -1 3 346.299 0.298 20 5 ECBDHM Cn1ccnc1CNCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000265342698 437108940 /nfs/dbraw/zinc/10/89/40/437108940.db2.gz ZBBHIKQHXSCBDI-UHFFFAOYSA-N -1 3 339.377 0.396 20 5 ECBDHM CN(C)S(=O)(=O)C[C@H]([N-]c1ncc([N+](=O)[O-])cn1)C(F)(F)F ZINC000286669867 437114961 /nfs/dbraw/zinc/11/49/61/437114961.db2.gz VZEVEWZFXONENJ-ZETCQYMHSA-N -1 3 343.287 0.619 20 5 ECBDHM COC(=O)c1cc(C)nc(N(C)C[C@@H](C)c2nnn[n-]2)c1[N+](=O)[O-] ZINC000286847929 437138734 /nfs/dbraw/zinc/13/87/34/437138734.db2.gz MEJOZRMNRJWMNC-SSDOTTSWSA-N -1 3 335.324 0.838 20 5 ECBDHM COC(=O)c1cc(C)nc(N(C)C[C@@H](C)c2nn[n-]n2)c1[N+](=O)[O-] ZINC000286847929 437138738 /nfs/dbraw/zinc/13/87/38/437138738.db2.gz MEJOZRMNRJWMNC-SSDOTTSWSA-N -1 3 335.324 0.838 20 5 ECBDHM COC(=O)[C@H](O)C(C)(C)[N-]S(=O)(=O)c1c(C)cccc1[N+](=O)[O-] ZINC000277092119 437192141 /nfs/dbraw/zinc/19/21/41/437192141.db2.gz RVITWPGCRYXZEX-NSHDSACASA-N -1 3 346.361 0.494 20 5 ECBDHM O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN2C(=O)[N-]C(=O)[C@@H]2C1 ZINC000332640508 437238300 /nfs/dbraw/zinc/23/83/00/437238300.db2.gz QWRNRJPHRCGKSP-JTQLQIEISA-N -1 3 338.707 0.624 20 5 ECBDHM Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]C[C@H]1CN2CCN1CC2 ZINC000179054342 437249299 /nfs/dbraw/zinc/24/92/99/437249299.db2.gz HCYBAIPDBZOBPN-LBPRGKRZSA-N -1 3 340.405 0.181 20 5 ECBDHM CC(C)N1C(=O)C[C@H]([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])C1=O ZINC000267117826 437292348 /nfs/dbraw/zinc/29/23/48/437292348.db2.gz CQCWVKAXAGNEMX-VIFPVBQESA-N -1 3 341.345 0.409 20 5 ECBDHM COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CCC[C@@H](C)O ZINC000278753735 437340597 /nfs/dbraw/zinc/34/05/97/437340597.db2.gz NQFRMEXOOFLFSI-SECBINFHSA-N -1 3 346.361 0.821 20 5 ECBDHM C[C@H]1OCC[C@]1(O)C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F ZINC000278776938 437342718 /nfs/dbraw/zinc/34/27/18/437342718.db2.gz PKNZUHNZFXPUBU-PELKAZGASA-N -1 3 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/nfs/dbraw/zinc/52/05/08/587520508.db2.gz GSAVNKAPJYWZTP-CGQWYARDSA-N -1 3 325.354 0.739 20 5 ECBDHM C[C@H](CC[S@@](C)=O)Nc1ncc([N+](=O)[O-])cc1-c1nn[n-]n1 ZINC000820248396 587520510 /nfs/dbraw/zinc/52/05/10/587520510.db2.gz GSAVNKAPJYWZTP-CGQWYARDSA-N -1 3 325.354 0.739 20 5 ECBDHM CN(C)C(=O)[C@H]1CCCN1c1ccc(-c2nnn[n-]2)c([N+](=O)[O-])c1 ZINC000821575661 587601612 /nfs/dbraw/zinc/60/16/12/587601612.db2.gz KQHBWXYUOQLHMI-LLVKDONJSA-N -1 3 331.336 0.832 20 5 ECBDHM COc1ccc(Cn2nc(C)c(-c3nnn[n-]3)c2N)cc1[N+](=O)[O-] ZINC000821827698 587632778 /nfs/dbraw/zinc/63/27/78/587632778.db2.gz IRVHOSLBMCAZDJ-UHFFFAOYSA-N -1 3 330.308 0.919 20 5 ECBDHM COc1ccc(Cn2nc(C)c(-c3nn[n-]n3)c2N)cc1[N+](=O)[O-] ZINC000821827698 587632780 /nfs/dbraw/zinc/63/27/80/587632780.db2.gz IRVHOSLBMCAZDJ-UHFFFAOYSA-N -1 3 330.308 0.919 20 5 ECBDHM O=C(Cn1cc([N+](=O)[O-])cn1)OCc1ccc(F)c(-c2nnn[n-]2)c1 ZINC000823118542 587703206 /nfs/dbraw/zinc/70/32/06/587703206.db2.gz DTMGLYVOILQVHO-UHFFFAOYSA-N -1 3 347.266 0.854 20 5 ECBDHM O=C(Cn1cc([N+](=O)[O-])cn1)OCc1ccc(F)c(-c2nn[n-]n2)c1 ZINC000823118542 587703208 /nfs/dbraw/zinc/70/32/08/587703208.db2.gz DTMGLYVOILQVHO-UHFFFAOYSA-N -1 3 347.266 0.854 20 5 ECBDHM O=C(Cn1ccc([N+](=O)[O-])n1)OCc1ccc(F)c(-c2nnn[n-]2)c1 ZINC000823122499 587703441 /nfs/dbraw/zinc/70/34/41/587703441.db2.gz CYBCZHIHEGAUHY-UHFFFAOYSA-N -1 3 347.266 0.854 20 5 ECBDHM O=C(Cn1ccc([N+](=O)[O-])n1)OCc1ccc(F)c(-c2nn[n-]n2)c1 ZINC000823122499 587703442 /nfs/dbraw/zinc/70/34/42/587703442.db2.gz CYBCZHIHEGAUHY-UHFFFAOYSA-N -1 3 347.266 0.854 20 5 ECBDHM O=C(NCCn1cc([N+](=O)[O-])cn1)c1sccc1-c1nnn[n-]1 ZINC000823229361 587711572 /nfs/dbraw/zinc/71/15/72/587711572.db2.gz NFVAEIPCFDHYSX-UHFFFAOYSA-N -1 3 334.321 0.463 20 5 ECBDHM O=C(NCCn1cc([N+](=O)[O-])cn1)c1sccc1-c1nn[n-]n1 ZINC000823229361 587711573 /nfs/dbraw/zinc/71/15/73/587711573.db2.gz NFVAEIPCFDHYSX-UHFFFAOYSA-N -1 3 334.321 0.463 20 5 ECBDHM O=C1C[C@H]2CC[C@@H](CN1)N2c1ccc(-c2nnn[n-]2)cc1[N+](=O)[O-] ZINC000823525517 587726627 /nfs/dbraw/zinc/72/66/27/587726627.db2.gz PSHXHYDPEYILID-ZJUUUORDSA-N -1 3 329.320 0.632 20 5 ECBDHM O=C1C[C@H]2CC[C@@H](CN1)N2c1ccc(-c2nn[n-]n2)cc1[N+](=O)[O-] ZINC000823525517 587726629 /nfs/dbraw/zinc/72/66/29/587726629.db2.gz PSHXHYDPEYILID-ZJUUUORDSA-N -1 3 329.320 0.632 20 5 ECBDHM CCC[C@H]1C(=O)NCCN1c1ccc([N+](=O)[O-])cc1-c1nnn[n-]1 ZINC000825248125 587926942 /nfs/dbraw/zinc/92/69/42/587926942.db2.gz OPGLWBYCKGGTLO-LBPRGKRZSA-N -1 3 331.336 0.880 20 5 ECBDHM CCC[C@H]1C(=O)NCCN1c1ccc([N+](=O)[O-])cc1-c1nn[n-]n1 ZINC000825248125 587926943 /nfs/dbraw/zinc/92/69/43/587926943.db2.gz OPGLWBYCKGGTLO-LBPRGKRZSA-N -1 3 331.336 0.880 20 5 ECBDHM CCN(CCS(C)(=O)=O)c1ccc(-c2nnn[n-]2)cc1[N+](=O)[O-] ZINC000825425025 587940135 /nfs/dbraw/zinc/94/01/35/587940135.db2.gz XXPIKARVUJXHAV-UHFFFAOYSA-N -1 3 340.365 0.646 20 5 ECBDHM CCN(CCS(C)(=O)=O)c1ccc(-c2nn[n-]n2)cc1[N+](=O)[O-] ZINC000825425025 587940136 /nfs/dbraw/zinc/94/01/36/587940136.db2.gz XXPIKARVUJXHAV-UHFFFAOYSA-N -1 3 340.365 0.646 20 5 ECBDHM O=[N+]([O-])c1cnn(C[C@H](O)COc2ccccc2-c2nnn[n-]2)c1 ZINC000826500833 588063957 /nfs/dbraw/zinc/06/39/57/588063957.db2.gz NWXYIQDSTZYXAS-JTQLQIEISA-N -1 3 331.292 0.411 20 5 ECBDHM O=[N+]([O-])c1cnn(C[C@H](O)COc2ccccc2-c2nn[n-]n2)c1 ZINC000826500833 588063959 /nfs/dbraw/zinc/06/39/59/588063959.db2.gz NWXYIQDSTZYXAS-JTQLQIEISA-N -1 3 331.292 0.411 20 5 ECBDHM O=[N+]([O-])c1ccc(NC[C@@H]2CN3CCN2CC3)c(-c2nnn[n-]2)c1 ZINC000826498692 588064274 /nfs/dbraw/zinc/06/42/74/588064274.db2.gz FQNLONSYDSKVHY-LLVKDONJSA-N -1 3 330.352 0.187 20 5 ECBDHM O=[N+]([O-])c1ccc(NC[C@@H]2CN3CCN2CC3)c(-c2nn[n-]n2)c1 ZINC000826498692 588064276 /nfs/dbraw/zinc/06/42/76/588064276.db2.gz FQNLONSYDSKVHY-LLVKDONJSA-N -1 3 330.352 0.187 20 5 ECBDHM O=[N+]([O-])c1ccn(CCS(=O)(=O)c2cccc(-c3nnn[n-]3)c2)n1 ZINC000826500748 588064335 /nfs/dbraw/zinc/06/43/35/588064335.db2.gz KUFBFWGSCDNYAZ-UHFFFAOYSA-N -1 3 349.332 0.445 20 5 ECBDHM O=[N+]([O-])c1ccn(CCS(=O)(=O)c2cccc(-c3nn[n-]n3)c2)n1 ZINC000826500748 588064336 /nfs/dbraw/zinc/06/43/36/588064336.db2.gz KUFBFWGSCDNYAZ-UHFFFAOYSA-N -1 3 349.332 0.445 20 5 ECBDHM O=[N+]([O-])c1cc(S(=O)(=O)[N-][C@H]2CCCN(CCCO)C2)cs1 ZINC000831810446 588451306 /nfs/dbraw/zinc/45/13/06/588451306.db2.gz PSWRTZILWFXBJS-JTQLQIEISA-N -1 3 349.434 0.781 20 5 ECBDHM O=C([O-])C1(NCc2cccc([N+](=O)[O-])c2)CCS(=O)(=O)CC1 ZINC000833175490 588525884 /nfs/dbraw/zinc/52/58/84/588525884.db2.gz CBGVNYIVBOULFV-UHFFFAOYSA-N -1 3 328.346 0.716 20 5 ECBDHM O=C([O-])N1CC[C@H](N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000834084859 588593797 /nfs/dbraw/zinc/59/37/97/588593797.db2.gz OGQPDSHYVNNHEO-DRZSPHRISA-N -1 3 325.321 0.331 20 5 ECBDHM O=C(OCc1cc(Cl)ccc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)[N-]1 ZINC000845371912 589146365 /nfs/dbraw/zinc/14/63/65/589146365.db2.gz GGJLSAQUBDFTQY-SECBINFHSA-N -1 3 334.737 0.983 20 5 ECBDHM Cc1cnc(COC(=O)[C@H]2CCS(=O)(=O)[N-]2)c(C)c1[N+](=O)[O-] ZINC000845529168 589155159 /nfs/dbraw/zinc/15/51/59/589155159.db2.gz MWGPQBJYYNZLNW-SECBINFHSA-N -1 3 329.334 0.342 20 5 ECBDHM COC(=O)N1CCC[C@@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cn2)C1 ZINC000845847573 589172741 /nfs/dbraw/zinc/17/27/41/589172741.db2.gz WCBWDRZHCJBNQA-SECBINFHSA-N -1 3 344.349 0.499 20 5 ECBDHM Cc1cc(Cl)c(S(=O)(=O)[N-][C@H]2CCNC2=O)cc1[N+](=O)[O-] ZINC000849409735 589332105 /nfs/dbraw/zinc/33/21/05/589332105.db2.gz DHRBUTMFNNPGNJ-QMMMGPOBSA-N -1 3 333.753 0.723 20 5 ECBDHM COC(=O)[C@@H]1OCC[C@@H]1[N-]S(=O)(=O)c1csc([N+](=O)[O-])c1 ZINC000849432205 589333878 /nfs/dbraw/zinc/33/38/78/589333878.db2.gz XRTKBGZDVNFUKJ-IONNQARKSA-N -1 3 336.347 0.265 20 5 ECBDHM CN1CCC(O[N-]C(=O)COc2ccc(C=O)cc2[N+](=O)[O-])CC1 ZINC000854356691 589581805 /nfs/dbraw/zinc/58/18/05/589581805.db2.gz GWODLGQOKVKFBK-UHFFFAOYSA-N -1 3 337.332 0.928 20 5 ECBDHM Cc1cc(Cl)c(S(=O)(=O)[N-]C[C@@H]2COCCN2)cc1[N+](=O)[O-] ZINC000858628371 589761249 /nfs/dbraw/zinc/76/12/49/589761249.db2.gz MQFPFASUJFXBAC-SECBINFHSA-N -1 3 349.796 0.823 20 5 ECBDHM CON(C)C(=O)[C@@H](C)[N-]S(=O)(=O)c1cc(C)c(C)cc1[N+](=O)[O-] ZINC000859412733 589833604 /nfs/dbraw/zinc/83/36/04/589833604.db2.gz KCRMUJAKHHXUNY-SNVBAGLBSA-N -1 3 345.377 0.898 20 5 ECBDHM CN(CCN(C)c1cc[n-]c(=O)c1[N+](=O)[O-])C(=O)CCn1cncn1 ZINC001105329297 741824979 /nfs/dbraw/zinc/82/49/79/741824979.db2.gz ZURJLAQRQQPSQW-UHFFFAOYSA-N -1 3 349.351 0.272 20 5 ECBDHM O=C(N[C@H]1C[C@H](Nc2cc[n-]c(=O)c2[N+](=O)[O-])C1)c1ccc(=O)[nH]n1 ZINC001059142895 743115099 /nfs/dbraw/zinc/11/50/99/743115099.db2.gz BLJPCTDCXQSFDY-ZKCHVHJHSA-N -1 3 346.303 0.564 20 5 ECBDHM CN(CCN(C)c1cc[n-]c(=O)c1[N+](=O)[O-])C(=O)Cc1ccn(C)n1 ZINC001105396973 746257318 /nfs/dbraw/zinc/25/73/18/746257318.db2.gz AASOSCLGTGHNDP-UHFFFAOYSA-N -1 3 348.363 0.566 20 5 ECBDHM CN(C)C(=O)Cn1cc(C(=O)[N-]c2cc([N+](=O)[O-])ccc2F)nn1 ZINC000067658501 752556093 /nfs/dbraw/zinc/55/60/93/752556093.db2.gz AKPQAERSOZJVBA-UHFFFAOYSA-N -1 3 336.283 0.666 20 5 ECBDHM Cn1cnc(C(=O)NCC=CCNc2cc[n-]c(=O)c2[N+](=O)[O-])n1 ZINC001107151015 757106378 /nfs/dbraw/zinc/10/63/78/757106378.db2.gz DDFZZJLGZNUWLV-NSCUHMNNSA-N -1 3 333.308 0.222 20 5 ECBDHM CCn1ncc(C(=O)NCC=CCNc2cc[n-]c(=O)c2[N+](=O)[O-])n1 ZINC001107151609 757108743 /nfs/dbraw/zinc/10/87/43/757108743.db2.gz JBXDNRRXIDVRQU-ONEGZZNKSA-N -1 3 347.335 0.705 20 5 ECBDHM Cc1cnn(CC(=O)NC/C=C\CNc2cc[n-]c(=O)c2[N+](=O)[O-])c1 ZINC001107101790 759960380 /nfs/dbraw/zinc/96/03/80/759960380.db2.gz YOFKMKBLGLAQQZ-IHWYPQMZSA-N -1 3 346.347 0.985 20 5 ECBDHM Cc1ccc(N2C[C@H]3[C@@H](C2)[C@@H]3NC(=O)c2cn[n-]n2)c([N+](=O)[O-])c1 ZINC001060489482 767937906 /nfs/dbraw/zinc/93/79/06/767937906.db2.gz VWVWFMNRKNICPD-MSRIBSCDSA-N -1 3 328.332 0.886 20 5 ECBDHM O=C(c1cc[n+]([O-])cc1)N1CCN(c2cc[n-]c(=O)c2[N+](=O)[O-])CC1 ZINC001055712193 769488238 /nfs/dbraw/zinc/48/82/38/769488238.db2.gz AVVOUORQWNFOPE-UHFFFAOYSA-N -1 3 345.315 0.291 20 5 ECBDHM CCn1nncc1C(=O)N1CCN(c2cc[n-]c(=O)c2[N+](=O)[O-])CC1 ZINC001055798385 769756617 /nfs/dbraw/zinc/75/66/17/769756617.db2.gz DMMUHWKLQUHKLN-UHFFFAOYSA-N -1 3 347.335 0.269 20 5 ECBDHM CCN(CCNc1cc[n-]c(=O)c1[N+](=O)[O-])C(=O)C(C)(C)C(N)=O ZINC001106866910 770416581 /nfs/dbraw/zinc/41/65/81/770416581.db2.gz FAOGAZXZNFSXEF-UHFFFAOYSA-N -1 3 339.352 0.467 20 5 ECBDHM Cn1nncc1C(=O)N1CCCN(c2cc[n-]c(=O)c2[N+](=O)[O-])CC1 ZINC001057137292 772144917 /nfs/dbraw/zinc/14/49/17/772144917.db2.gz YKVZJIKCSREDHQ-UHFFFAOYSA-N -1 3 347.335 0.176 20 5 ECBDHM CCn1cnnc1C[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C ZINC000056066525 214355775 /nfs/dbraw/zinc/35/57/75/214355775.db2.gz KQHQHPZSGSPKQC-UHFFFAOYSA-N -1 3 325.350 0.993 20 5 ECBDHM CCn1ncnc1C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000360379780 437592250 /nfs/dbraw/zinc/59/22/50/437592250.db2.gz VGZMEWYGEFPWFC-UHFFFAOYSA-N -1 3 325.350 0.993 20 5 ECBDHM O=C1NCCCC[C@@H]1[N-]S(=O)(=O)Cc1ccccc1[N+](=O)[O-] ZINC000184193662 235329698 /nfs/dbraw/zinc/32/96/98/235329698.db2.gz FPIGGJUVLPNEQQ-NSHDSACASA-N -1 3 327.362 0.683 20 5 ECBDHM COc1nc(NC(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)n[n-]1 ZINC000355622063 299283719 /nfs/dbraw/zinc/28/37/19/299283719.db2.gz UXZSVPSGVLTDFX-ZETCQYMHSA-N -1 3 334.292 0.479 20 5 ECBDHM COc1nnc(NC(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)[n-]1 ZINC000355622063 299283722 /nfs/dbraw/zinc/28/37/22/299283722.db2.gz UXZSVPSGVLTDFX-ZETCQYMHSA-N -1 3 334.292 0.479 20 5 ECBDHM COc1n[n-]c(NC(=O)[C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)n1 ZINC000355622063 299283725 /nfs/dbraw/zinc/28/37/25/299283725.db2.gz UXZSVPSGVLTDFX-ZETCQYMHSA-N -1 3 334.292 0.479 20 5 ECBDHM COc1ccc(S(=O)(=O)[N-]C[C@@H](O)C(F)(F)F)c([N+](=O)[O-])c1 ZINC000269733230 201233992 /nfs/dbraw/zinc/23/39/92/201233992.db2.gz RQIRVLNZXOUPMG-SECBINFHSA-N -1 3 344.267 0.805 20 5 ECBDHM COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]CC(C)(C)O ZINC000273598577 201259050 /nfs/dbraw/zinc/25/90/50/201259050.db2.gz RGSYKVWTXQLHQA-UHFFFAOYSA-N -1 3 332.334 0.431 20 5 ECBDHM CC(C)OCC(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000265276008 247362499 /nfs/dbraw/zinc/36/24/99/247362499.db2.gz PPBPFFHZEOQYIF-UHFFFAOYSA-N -1 3 345.377 0.414 20 5 ECBDHM O=[N+]([O-])c1ccc(CCS(=O)(=O)[N-][C@H](CO)[C@H]2CCCO2)cc1 ZINC000447944208 211222802 /nfs/dbraw/zinc/22/28/02/211222802.db2.gz LXALZGXHEARAPY-ZIAGYGMSSA-N -1 3 344.389 0.597 20 5 ECBDHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@H](CO)[C@@H]1CCCO1 ZINC000447933635 211220798 /nfs/dbraw/zinc/22/07/98/211220798.db2.gz UOUUFEWTIWKALE-MNOVXSKESA-N -1 3 346.361 0.422 20 5 ECBDHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@H](CO)[C@H]1CCCO1 ZINC000447934326 211220876 /nfs/dbraw/zinc/22/08/76/211220876.db2.gz XQAHDZRAMABGGW-GHMZBOCLSA-N -1 3 346.361 0.422 20 5 ECBDHM Cc1cc(Cl)c(S(=O)(=O)[N-]CC(=O)N(C)C)cc1[N+](=O)[O-] ZINC000176642233 207245837 /nfs/dbraw/zinc/24/58/37/207245837.db2.gz BJOQWRXXPNJSLD-UHFFFAOYSA-N -1 3 335.769 0.923 20 5 ECBDHM COC(=O)[C@@H](C)C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC ZINC000268719461 252168176 /nfs/dbraw/zinc/16/81/76/252168176.db2.gz CKCMFCLXTWMAHL-QMMMGPOBSA-N -1 3 332.334 0.691 20 5 ECBDHM C[C@H](CO[N-]C(=O)c1c[nH]nc1[N+](=O)[O-])NC(=O)OC(C)(C)C ZINC000496102155 255070844 /nfs/dbraw/zinc/07/08/44/255070844.db2.gz RAXZXVFYXMTBAP-SSDOTTSWSA-N -1 3 329.313 0.893 20 5 ECBDHM CCOC(=O)[C@@](C)(O)C[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000358898776 299770877 /nfs/dbraw/zinc/77/08/77/299770877.db2.gz JMSLHICVMZSCKD-ZDUSSCGKSA-N -1 3 346.361 0.328 20 5 ECBDHM COC[C@H](CCO)[N-]S(=O)(=O)c1c(C)c(C)ccc1[N+](=O)[O-] ZINC000271188622 263306143 /nfs/dbraw/zinc/30/61/43/263306143.db2.gz FKMZRXOBHKZQGF-NSHDSACASA-N -1 3 332.378 0.887 20 5 ECBDHM COc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2N2CCOCC2)[n-]1 ZINC000272526601 263350795 /nfs/dbraw/zinc/35/07/95/263350795.db2.gz QMWIHVVZPXLDSO-UHFFFAOYSA-N -1 3 348.319 0.810 20 5 ECBDHM COc1nc(NC(=O)c2cccc([N+](=O)[O-])c2N2CCOCC2)n[n-]1 ZINC000272526601 263350797 /nfs/dbraw/zinc/35/07/97/263350797.db2.gz QMWIHVVZPXLDSO-UHFFFAOYSA-N -1 3 348.319 0.810 20 5 ECBDHM COc1n[n-]c(NC(=O)c2cccc([N+](=O)[O-])c2N2CCOCC2)n1 ZINC000272526601 263350798 /nfs/dbraw/zinc/35/07/98/263350798.db2.gz QMWIHVVZPXLDSO-UHFFFAOYSA-N -1 3 348.319 0.810 20 5 ECBDHM COc1ccc(S(=O)(=O)[N-]CCCNC(C)=O)c([N+](=O)[O-])c1 ZINC000298330145 265242700 /nfs/dbraw/zinc/24/27/00/265242700.db2.gz SARIHLWYVFWRBV-UHFFFAOYSA-N -1 3 331.350 0.408 20 5 ECBDHM CCn1cc(S(=O)(=O)[N-]C[C@H](C)CN2CCCC2)c([N+](=O)[O-])n1 ZINC000339042544 297316237 /nfs/dbraw/zinc/31/62/37/297316237.db2.gz SZAIABLRXBDTCW-NSHDSACASA-N -1 3 345.425 0.821 20 5 ECBDHM Cc1ccc(S(=O)(=O)[N-]C[C@@]2(CCO)CCOC2)c([N+](=O)[O-])c1 ZINC000340355870 297476863 /nfs/dbraw/zinc/47/68/63/297476863.db2.gz TXHXKGZQISXKPJ-CQSZACIVSA-N -1 3 344.389 0.971 20 5 ECBDHM COC(=O)Cc1n[n-]c(NC(=O)c2ccc([N+](=O)[O-])c(OC)c2)n1 ZINC000346275559 298247958 /nfs/dbraw/zinc/24/79/58/298247958.db2.gz QMCFTDBEKGNGMA-UHFFFAOYSA-N -1 3 335.276 0.689 20 5 ECBDHM COC(=O)Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])c(OC)c2)[n-]1 ZINC000346275559 298247959 /nfs/dbraw/zinc/24/79/59/298247959.db2.gz QMCFTDBEKGNGMA-UHFFFAOYSA-N -1 3 335.276 0.689 20 5 ECBDHM 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3 330.300 0.593 20 5 ECBDHM Cn1[n-]c([C@H]2CCCN2C(=O)COc2cccc([N+](=O)[O-])c2)nc1=N ZINC000555533660 322182594 /nfs/dbraw/zinc/18/25/94/322182594.db2.gz KATXEROUAILLQE-GFCCVEGCSA-N -1 3 346.347 0.878 20 5 ECBDHM COC(=O)[C@H]([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1OC)C1CC1 ZINC000619488177 546333111 /nfs/dbraw/zinc/33/31/11/546333111.db2.gz AOFXKHLPZWJKKU-LLVKDONJSA-N -1 3 344.345 0.833 20 5 ECBDHM COc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-][C@H]1CCN(C)C(=O)C1 ZINC000619714247 546362426 /nfs/dbraw/zinc/36/24/26/546362426.db2.gz KNYNSOMFZBTNQE-VIFPVBQESA-N -1 3 343.361 0.503 20 5 ECBDHM CC[C@](C)([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC)C(N)=O ZINC000750616706 579355640 /nfs/dbraw/zinc/35/56/40/579355640.db2.gz PTXUNYNFYNNCIW-LBPRGKRZSA-N -1 3 331.350 0.536 20 5 ECBDHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)OCc1c(F)cccc1[N+](=O)[O-] ZINC000728987247 578292090 /nfs/dbraw/zinc/29/20/90/578292090.db2.gz BORUDKIPEVCQNJ-VIFPVBQESA-N -1 3 325.252 0.765 20 5 ECBDHM CNC(=O)CN(C)c1cc(-c2nnn[n-]2)c2cc([N+](=O)[O-])ccc2n1 ZINC000736875375 578460652 /nfs/dbraw/zinc/46/06/52/578460652.db2.gz WUCPIMFBJPRZOO-UHFFFAOYSA-N -1 3 342.319 0.505 20 5 ECBDHM CNC(=O)CN(C)c1cc(-c2nn[n-]n2)c2cc([N+](=O)[O-])ccc2n1 ZINC000736875375 578460653 /nfs/dbraw/zinc/46/06/53/578460653.db2.gz WUCPIMFBJPRZOO-UHFFFAOYSA-N -1 3 342.319 0.505 20 5 ECBDHM COCCN1CCC[C@H](Nc2ncc([N+](=O)[O-])cc2-c2nnn[n-]2)C1 ZINC000737008967 578473220 /nfs/dbraw/zinc/47/32/20/578473220.db2.gz XIPBYZXNYWEGIR-JTQLQIEISA-N -1 3 348.367 0.693 20 5 ECBDHM CS[C@H](CO)[C@H](C)Nc1ncc([N+](=O)[O-])cc1-c1nnn[n-]1 ZINC000737170129 578483284 /nfs/dbraw/zinc/48/32/84/578483284.db2.gz GTRXRGQACAPTMW-IMTBSYHQSA-N -1 3 325.354 0.694 20 5 ECBDHM CS[C@H](CO)[C@H](C)Nc1ncc([N+](=O)[O-])cc1-c1nn[n-]n1 ZINC000737170129 578483285 /nfs/dbraw/zinc/48/32/85/578483285.db2.gz GTRXRGQACAPTMW-IMTBSYHQSA-N -1 3 325.354 0.694 20 5 ECBDHM NC(=O)CC[C@H]1CCCN(c2ncc([N+](=O)[O-])cc2-c2nnn[n-]2)C1 ZINC000737749601 578522899 /nfs/dbraw/zinc/52/28/99/578522899.db2.gz YGKSLJOKSVOQAN-SECBINFHSA-N -1 3 346.351 0.652 20 5 ECBDHM NC(=O)CC[C@H]1CCCN(c2ncc([N+](=O)[O-])cc2-c2nn[n-]n2)C1 ZINC000737749601 578522901 /nfs/dbraw/zinc/52/29/01/578522901.db2.gz YGKSLJOKSVOQAN-SECBINFHSA-N -1 3 346.351 0.652 20 5 ECBDHM CS(=O)(=O)C1(C[N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)CC1 ZINC000795261140 578607374 /nfs/dbraw/zinc/60/73/74/578607374.db2.gz MAQQZCBLYFFCCU-UHFFFAOYSA-N -1 3 340.404 0.512 20 5 ECBDHM CC(=O)CCCOC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000796275279 578623996 /nfs/dbraw/zinc/62/39/96/578623996.db2.gz YXMTVWSHYZKHAX-UHFFFAOYSA-N -1 3 344.345 0.786 20 5 ECBDHM COc1cc(COC(=O)C[C@@H]2NC(=O)[N-]C2=O)c([N+](=O)[O-])cc1F ZINC000766224385 579083203 /nfs/dbraw/zinc/08/32/03/579083203.db2.gz RQUPCEZSCGVMBA-QMMMGPOBSA-N -1 3 341.251 0.384 20 5 ECBDHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]C[C@@H]2CN3CCC[C@@H]3CO2)cs1 ZINC000768833981 579132870 /nfs/dbraw/zinc/13/28/70/579132870.db2.gz JFNRIKKVYVOUGQ-NXEZZACHSA-N -1 3 347.418 0.798 20 5 ECBDHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]CC2(CO)CCOCC2)cs1 ZINC000768864071 579133822 /nfs/dbraw/zinc/13/38/22/579133822.db2.gz JVZNWQOZXVDTOU-UHFFFAOYSA-N -1 3 336.391 0.724 20 5 ECBDHM CN1CC[C@@](O)(C[N-]S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1 ZINC000762555952 579543991 /nfs/dbraw/zinc/54/39/91/579543991.db2.gz SEGXZXRKSOPUNR-GFCCVEGCSA-N -1 3 349.796 0.593 20 5 ECBDHM O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccncc1-c1nnn[n-]1 ZINC000737919365 579584842 /nfs/dbraw/zinc/58/48/42/579584842.db2.gz JWIGOFUFZDPFBX-UHFFFAOYSA-N -1 3 341.287 0.609 20 5 ECBDHM O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccncc1-c1nn[n-]n1 ZINC000737919365 579584844 /nfs/dbraw/zinc/58/48/44/579584844.db2.gz JWIGOFUFZDPFBX-UHFFFAOYSA-N -1 3 341.287 0.609 20 5 ECBDHM CC(=O)N[C@H]1CCCN(c2ccc(-c3nnn[n-]3)c([N+](=O)[O-])c2)C1 ZINC000819803649 587491659 /nfs/dbraw/zinc/49/16/59/587491659.db2.gz OKWREHWXFCQPMC-JTQLQIEISA-N -1 3 331.336 0.880 20 5 ECBDHM CCn1nc(C)c(C[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)n1 ZINC000819888280 587494905 /nfs/dbraw/zinc/49/49/05/587494905.db2.gz UESLBWRGYYKYBA-UHFFFAOYSA-N -1 3 325.350 0.993 20 5 ECBDHM CCN(CC)C(=O)CN(C)c1ncc([N+](=O)[O-])cc1-c1nnn[n-]1 ZINC000821175560 587577101 /nfs/dbraw/zinc/57/71/01/587577101.db2.gz OOHQOCRGFFAXAS-UHFFFAOYSA-N -1 3 334.340 0.475 20 5 ECBDHM CCN(CC)C(=O)CN(C)c1ncc([N+](=O)[O-])cc1-c1nn[n-]n1 ZINC000821175560 587577103 /nfs/dbraw/zinc/57/71/03/587577103.db2.gz OOHQOCRGFFAXAS-UHFFFAOYSA-N -1 3 334.340 0.475 20 5 ECBDHM CCNC(=O)C(C)(C)CNc1ncc([N+](=O)[O-])cc1-c1nnn[n-]1 ZINC000821276708 587582111 /nfs/dbraw/zinc/58/21/11/587582111.db2.gz MEVSUWMLZVURAI-UHFFFAOYSA-N -1 3 334.340 0.744 20 5 ECBDHM CCNC(=O)C(C)(C)CNc1ncc([N+](=O)[O-])cc1-c1nn[n-]n1 ZINC000821276708 587582112 /nfs/dbraw/zinc/58/21/12/587582112.db2.gz MEVSUWMLZVURAI-UHFFFAOYSA-N -1 3 334.340 0.744 20 5 ECBDHM O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)[N-]c1nnnn1C1CC1 ZINC000821667243 587617669 /nfs/dbraw/zinc/61/76/69/587617669.db2.gz BIFJWUDRHMYDTA-UHFFFAOYSA-N -1 3 345.275 0.463 20 5 ECBDHM O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(F)cc1-c1nnn[n-]1 ZINC000823136166 587705035 /nfs/dbraw/zinc/70/50/35/587705035.db2.gz MSAYVQRPRLLMBE-UHFFFAOYSA-N -1 3 333.243 0.144 20 5 ECBDHM O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(F)cc1-c1nn[n-]n1 ZINC000823136166 587705036 /nfs/dbraw/zinc/70/50/36/587705036.db2.gz MSAYVQRPRLLMBE-UHFFFAOYSA-N -1 3 333.243 0.144 20 5 ECBDHM O=[N+]([O-])c1c(-c2nnn[n-]2)ccnc1NCCCCN1CCOCC1 ZINC000823624557 587734973 /nfs/dbraw/zinc/73/49/73/587734973.db2.gz CMPUPYCDDXHOEO-UHFFFAOYSA-N -1 3 348.367 0.694 20 5 ECBDHM O=[N+]([O-])c1c(-c2nn[n-]n2)ccnc1NCCCCN1CCOCC1 ZINC000823624557 587734975 /nfs/dbraw/zinc/73/49/75/587734975.db2.gz CMPUPYCDDXHOEO-UHFFFAOYSA-N -1 3 348.367 0.694 20 5 ECBDHM O=[N+]([O-])c1ccc(NC[C@]2(CCO)CCOC2)c(-c2nnn[n-]2)c1 ZINC000823640167 587735728 /nfs/dbraw/zinc/73/57/28/587735728.db2.gz WIPHVPMSDOHZFN-AWEZNQCLSA-N -1 3 334.336 0.976 20 5 ECBDHM O=[N+]([O-])c1ccc(NC[C@]2(CCO)CCOC2)c(-c2nn[n-]n2)c1 ZINC000823640167 587735729 /nfs/dbraw/zinc/73/57/29/587735729.db2.gz WIPHVPMSDOHZFN-AWEZNQCLSA-N -1 3 334.336 0.976 20 5 ECBDHM O=c1ccc([N+](=O)[O-])cn1C[C@@H](O)c1ccc(-c2nnn[n-]2)cc1 ZINC000823665571 587737570 /nfs/dbraw/zinc/73/75/70/587737570.db2.gz QNFYDLMUKDPKFY-GFCCVEGCSA-N -1 3 328.288 0.670 20 5 ECBDHM O=c1ccc([N+](=O)[O-])cn1C[C@@H](O)c1ccc(-c2nn[n-]n2)cc1 ZINC000823665571 587737572 /nfs/dbraw/zinc/73/75/72/587737572.db2.gz QNFYDLMUKDPKFY-GFCCVEGCSA-N -1 3 328.288 0.670 20 5 ECBDHM CCC[C@@H]1C(=O)NCCN1c1ccc([N+](=O)[O-])cc1-c1nnn[n-]1 ZINC000825248124 587926694 /nfs/dbraw/zinc/92/66/94/587926694.db2.gz OPGLWBYCKGGTLO-GFCCVEGCSA-N -1 3 331.336 0.880 20 5 ECBDHM CCC[C@@H]1C(=O)NCCN1c1ccc([N+](=O)[O-])cc1-c1nn[n-]n1 ZINC000825248124 587926695 /nfs/dbraw/zinc/92/66/95/587926695.db2.gz OPGLWBYCKGGTLO-GFCCVEGCSA-N -1 3 331.336 0.880 20 5 ECBDHM CCS(=O)(=O)CCN(C)c1ccc([N+](=O)[O-])cc1-c1nnn[n-]1 ZINC000825662902 587955184 /nfs/dbraw/zinc/95/51/84/587955184.db2.gz DNHXOJIXGBQRPN-UHFFFAOYSA-N -1 3 340.365 0.646 20 5 ECBDHM CCS(=O)(=O)CCN(C)c1ccc([N+](=O)[O-])cc1-c1nn[n-]n1 ZINC000825662902 587955186 /nfs/dbraw/zinc/95/51/86/587955186.db2.gz DNHXOJIXGBQRPN-UHFFFAOYSA-N -1 3 340.365 0.646 20 5 ECBDHM CNC(=O)[C@H]1CCC[C@H]1Nc1ncc([N+](=O)[O-])cc1-c1nnn[n-]1 ZINC000826060124 587986180 /nfs/dbraw/zinc/98/61/80/587986180.db2.gz HKZWSQNYRFWICB-WCBMZHEXSA-N -1 3 332.324 0.497 20 5 ECBDHM CNC(=O)[C@H]1CCC[C@H]1Nc1ncc([N+](=O)[O-])cc1-c1nn[n-]n1 ZINC000826060124 587986182 /nfs/dbraw/zinc/98/61/82/587986182.db2.gz HKZWSQNYRFWICB-WCBMZHEXSA-N -1 3 332.324 0.497 20 5 ECBDHM COc1ccc(CNc2ncc([N+](=O)[O-])c(N)n2)cc1-c1nnn[n-]1 ZINC000826204298 588010146 /nfs/dbraw/zinc/01/01/46/588010146.db2.gz GAANUBOXPNHFJY-UHFFFAOYSA-N -1 3 343.307 0.768 20 5 ECBDHM COc1ccc(CNc2ncc([N+](=O)[O-])c(N)n2)cc1-c1nn[n-]n1 ZINC000826204298 588010148 /nfs/dbraw/zinc/01/01/48/588010148.db2.gz GAANUBOXPNHFJY-UHFFFAOYSA-N -1 3 343.307 0.768 20 5 ECBDHM O=C(NCc1ccc(-c2nnn[n-]2)cc1)Nc1ccncc1[N+](=O)[O-] ZINC000826441005 588051840 /nfs/dbraw/zinc/05/18/40/588051840.db2.gz JKCQIHDYZIRQAB-UHFFFAOYSA-N -1 3 340.303 0.914 20 5 ECBDHM O=C(NCc1ccc(-c2nn[n-]n2)cc1)Nc1ccncc1[N+](=O)[O-] ZINC000826441005 588051843 /nfs/dbraw/zinc/05/18/43/588051843.db2.gz JKCQIHDYZIRQAB-UHFFFAOYSA-N -1 3 340.303 0.914 20 5 ECBDHM O=[N+]([O-])c1cc(-c2nnn[n-]2)ccc1N[C@@H](CO)C1CCOCC1 ZINC000826497826 588064389 /nfs/dbraw/zinc/06/43/89/588064389.db2.gz VZIPTOATZDRNLK-LBPRGKRZSA-N -1 3 334.336 0.974 20 5 ECBDHM O=[N+]([O-])c1cc(-c2nn[n-]n2)ccc1N[C@@H](CO)C1CCOCC1 ZINC000826497826 588064391 /nfs/dbraw/zinc/06/43/91/588064391.db2.gz VZIPTOATZDRNLK-LBPRGKRZSA-N -1 3 334.336 0.974 20 5 ECBDHM C[C@@H](C1CC1)n1[n-]ccc1=NC(=O)Cn1nc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000829841813 588344643 /nfs/dbraw/zinc/34/46/43/588344643.db2.gz ARNSLLWWOOXRRA-QMMMGPOBSA-N -1 3 349.307 0.928 20 5 ECBDHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]CCN2C[C@H]3CC[C@@H](C2)O3)cs1 ZINC000832314027 588478527 /nfs/dbraw/zinc/47/85/27/588478527.db2.gz NYXKRVUWUVAAII-AOOOYVTPSA-N -1 3 347.418 0.798 20 5 ECBDHM O=C([O-])N1CCC[C@H](N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000834100495 588594736 /nfs/dbraw/zinc/59/47/36/588594736.db2.gz UOLPEMNGSFNSAE-IACUBPJLSA-N -1 3 339.348 0.721 20 5 ECBDHM CCON(C)C(=O)C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F ZINC000846004987 589181226 /nfs/dbraw/zinc/18/12/26/589181226.db2.gz ZTKNOMOABKKWAN-UHFFFAOYSA-N -1 3 335.313 0.422 20 5 ECBDHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]CC[C@@]2(O)CCCOC2)cs1 ZINC000846027181 589182214 /nfs/dbraw/zinc/18/22/14/589182214.db2.gz LMCHZAUEZXKTDD-NSHDSACASA-N -1 3 336.391 0.866 20 5 ECBDHM O=C([C@H](O)c1cccc([N+](=O)[O-])c1)N1CCc2c(=O)[n-]cnc2C1 ZINC000847898828 589270376 /nfs/dbraw/zinc/27/03/76/589270376.db2.gz JRUWKSNFHLBTTB-CYBMUJFWSA-N -1 3 330.300 0.709 20 5 ECBDHM O=C1O[C@H](C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CN1C1CC1 ZINC000848511891 589299726 /nfs/dbraw/zinc/29/97/26/589299726.db2.gz DKAUWXLDASGPBT-SNVBAGLBSA-N -1 3 341.345 0.856 20 5 ECBDHM O=C(NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])OCCF 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0.148 20 5 ECBDHM O=[N+]([O-])c1cnc(N2CCC[C@H](OCCO)C2)c(-c2nn[n-]n2)c1 ZINC000738368675 579624500 /nfs/dbraw/zinc/62/45/00/579624500.db2.gz IGXKNNKSEMOLCW-JTQLQIEISA-N -1 3 335.324 0.148 20 5 ECBDHM O=[N+]([O-])c1cnc(N2CCC(C3OCCO3)CC2)c(-c2nnn[n-]2)c1 ZINC000738369325 579624630 /nfs/dbraw/zinc/62/46/30/579624630.db2.gz KWDHMROKIXJBKP-UHFFFAOYSA-N -1 3 347.335 0.759 20 5 ECBDHM O=[N+]([O-])c1cnc(N2CCC(C3OCCO3)CC2)c(-c2nn[n-]n2)c1 ZINC000738369325 579624631 /nfs/dbraw/zinc/62/46/31/579624631.db2.gz KWDHMROKIXJBKP-UHFFFAOYSA-N -1 3 347.335 0.759 20 5 ECBDHM O=[N+]([O-])c1ncccc1S(=O)(=O)Oc1ccc(-c2nnn[n-]2)cc1 ZINC000738374180 579625090 /nfs/dbraw/zinc/62/50/90/579625090.db2.gz KHDOAHBRGBIEOW-UHFFFAOYSA-N -1 3 348.300 0.938 20 5 ECBDHM O=[N+]([O-])c1ncccc1S(=O)(=O)Oc1ccc(-c2nn[n-]n2)cc1 ZINC000738374180 579625092 /nfs/dbraw/zinc/62/50/92/579625092.db2.gz KHDOAHBRGBIEOW-UHFFFAOYSA-N -1 3 348.300 0.938 20 5 ECBDHM O=C(Cn1cc([N+](=O)[O-])ccc1=O)OCc1cc(=O)[n-]c(C2CC2)n1 ZINC000837480897 588953084 /nfs/dbraw/zinc/95/30/84/588953084.db2.gz NINZJMSEGBDYDU-UHFFFAOYSA-N -1 3 346.299 0.873 20 5 ECBDHM C[C@@H](CNc1ccc(-c2nnn[n-]2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000820274311 587523352 /nfs/dbraw/zinc/52/33/52/587523352.db2.gz GXUICILZMSRWDT-JTQLQIEISA-N -1 3 333.352 0.908 20 5 ECBDHM C[C@@H](CNc1ccc(-c2nn[n-]n2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000820274311 587523354 /nfs/dbraw/zinc/52/33/54/587523354.db2.gz GXUICILZMSRWDT-JTQLQIEISA-N -1 3 333.352 0.908 20 5 ECBDHM CN(CCCc1[nH]nc(N)c1-c1nnn[n-]1)c1ncccc1[N+](=O)[O-] ZINC000821601484 587604854 /nfs/dbraw/zinc/60/48/54/587604854.db2.gz JUKQXRNGQMVALT-UHFFFAOYSA-N -1 3 344.339 0.544 20 5 ECBDHM Nc1nc(NCc2cc(-c3nnn[n-]3)ccc2F)ncc1[N+](=O)[O-] ZINC000822907434 587690011 /nfs/dbraw/zinc/69/00/11/587690011.db2.gz MLNVCOPSCFOCLK-UHFFFAOYSA-N -1 3 331.271 0.898 20 5 ECBDHM Nc1nc(NCc2cc(-c3nn[n-]n3)ccc2F)ncc1[N+](=O)[O-] ZINC000822907434 587690012 /nfs/dbraw/zinc/69/00/12/587690012.db2.gz MLNVCOPSCFOCLK-UHFFFAOYSA-N -1 3 331.271 0.898 20 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/nfs/dbraw/zinc/00/77/78/588007778.db2.gz SYPMONVHTFYZBP-UHFFFAOYSA-N -1 3 344.291 0.769 20 5 ECBDHM Cn1cc([N+](=O)[O-])c(C(=O)N2CCc3ccc(-c4nnn[n-]4)cc32)n1 ZINC000826363137 588034491 /nfs/dbraw/zinc/03/44/91/588034491.db2.gz ZIPIYGHXDNDYBC-UHFFFAOYSA-N -1 3 340.303 0.711 20 5 ECBDHM Cn1cc([N+](=O)[O-])c(C(=O)N2CCc3ccc(-c4nn[n-]n4)cc32)n1 ZINC000826363137 588034492 /nfs/dbraw/zinc/03/44/92/588034492.db2.gz ZIPIYGHXDNDYBC-UHFFFAOYSA-N -1 3 340.303 0.711 20 5 ECBDHM Cn1cc([N+](=O)[O-])c(C(=O)NCc2ccc(-c3nnn[n-]3)cc2F)n1 ZINC000826362617 588034652 /nfs/dbraw/zinc/03/46/52/588034652.db2.gz ARXKBRBLDSZBDE-UHFFFAOYSA-N -1 3 346.282 0.578 20 5 ECBDHM Cn1cc([N+](=O)[O-])c(C(=O)NCc2ccc(-c3nn[n-]n3)cc2F)n1 ZINC000826362617 588034653 /nfs/dbraw/zinc/03/46/53/588034653.db2.gz ARXKBRBLDSZBDE-UHFFFAOYSA-N -1 3 346.282 0.578 20 5 ECBDHM COc1cc([N+](=O)[O-])ccc1CN1C(C)=C([O-])N(C)S1(=O)=O ZINC000829561461 588330125 /nfs/dbraw/zinc/33/01/25/588330125.db2.gz TXFZWCUODLCQKU-QMMMGPOBSA-N -1 3 329.334 0.511 20 5 ECBDHM O=C([O-])NCC1CCN(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000832588919 588491430 /nfs/dbraw/zinc/49/14/30/588491430.db2.gz HRLQWZJQRLXTST-LBPRGKRZSA-N -1 3 327.341 0.132 20 5 ECBDHM O=C(OCCOc1ccccc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)[N-]1 ZINC000845371356 589146077 /nfs/dbraw/zinc/14/60/77/589146077.db2.gz DEACAPVTASJXKR-VIFPVBQESA-N -1 3 330.318 0.209 20 5 ECBDHM CCON(C)C(=O)C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC ZINC000846004785 589181101 /nfs/dbraw/zinc/18/11/01/589181101.db2.gz VUZDONVLODZXKM-UHFFFAOYSA-N -1 3 347.349 0.292 20 5 ECBDHM O=C([N-]CCn1ccnn1)C(F)(F)Oc1ccc([N+](=O)[O-])cc1 ZINC000848586058 589301375 /nfs/dbraw/zinc/30/13/75/589301375.db2.gz GZDNJQFWHQVOLW-UHFFFAOYSA-N -1 3 327.247 0.974 20 5 ECBDHM CN(C)C(=O)OCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F ZINC000849445663 589334835 /nfs/dbraw/zinc/33/48/35/589334835.db2.gz BEEPSSZATQMUDO-UHFFFAOYSA-N -1 3 335.313 0.710 20 5 ECBDHM COC(=O)N(C)CC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC ZINC000849472833 589337466 /nfs/dbraw/zinc/33/74/66/589337466.db2.gz VBAHFCJUDCRKDL-UHFFFAOYSA-N -1 3 347.349 0.580 20 5 ECBDHM CC[C@@H](C(=O)[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-])N(CC)CC ZINC000851328819 589399865 /nfs/dbraw/zinc/39/98/65/589399865.db2.gz RJVPGKDONRLWRI-JTQLQIEISA-N -1 3 344.393 0.915 20 5 ECBDHM O=C(N[C@H]1C[C@H](Nc2cc[n-]c(=O)c2[N+](=O)[O-])C1)C1=COCCO1 ZINC001059135666 742975433 /nfs/dbraw/zinc/97/54/33/742975433.db2.gz DTOCPQMZIGWCBR-KYZUINATSA-N -1 3 336.304 0.643 20 5 ECBDHM Cc1cc(CC(=O)N(C)CCN(C)c2cc[n-]c(=O)c2[N+](=O)[O-])[nH]n1 ZINC001105359996 751898398 /nfs/dbraw/zinc/89/83/98/751898398.db2.gz FZXMCVGWOVOCOB-UHFFFAOYSA-N -1 3 348.363 0.864 20 5 ECBDHM O=C(Cc1cncnc1)N[C@H]1C[C@H](Nc2cc[n-]c(=O)c2[N+](=O)[O-])C1 ZINC001059204165 745139855 /nfs/dbraw/zinc/13/98/55/745139855.db2.gz IMADITOUWVPPPF-XYPYZODXSA-N -1 3 344.331 0.787 20 5 ECBDHM Cc1c(C(=O)N[C@H]2C[C@@H](Nc3cc[n-]c(=O)c3[N+](=O)[O-])C2)nnn1C ZINC001059599749 748742720 /nfs/dbraw/zinc/74/27/20/748742720.db2.gz LYMGHHPZTHOBIU-DTORHVGOSA-N -1 3 347.335 0.505 20 5 ECBDHM Cc1nn[nH]c1C(=O)N[C@H]1C[C@@H](Nc2cc[n-]c(=O)c2[N+](=O)[O-])C1 ZINC001059784368 750650917 /nfs/dbraw/zinc/65/09/17/750650917.db2.gz OOFVEPSVCPKJBV-OCAPTIKFSA-N -1 3 333.308 0.495 20 5 ECBDHM Cc1ccc([N+](=O)[O-])c(N2C[C@H]3[C@@H](C2)[C@@H]3NC(=O)c2cn[n-]n2)n1 ZINC001060489484 767938327 /nfs/dbraw/zinc/93/83/27/767938327.db2.gz WAUUBEFJEUXPER-GDGBQDQQSA-N -1 3 329.320 0.281 20 5 ECBDHM O=C(N[C@@H]1[C@H]2CN(c3cc[n-]c(=O)c3[N+](=O)[O-])C[C@H]21)c1ccccn1 ZINC001060374559 763850558 /nfs/dbraw/zinc/85/05/58/763850558.db2.gz USEBFWVRAZDSGR-IWIIMEHWSA-N -1 3 341.327 0.955 20 5 ECBDHM O=C(N[C@@H]1[C@H]2CN(c3cc[n-]c(=O)c3[N+](=O)[O-])C[C@H]21)c1csnn1 ZINC001060458339 767273336 /nfs/dbraw/zinc/27/33/36/767273336.db2.gz NPYVCMQDYNVKLJ-MTBHXBHISA-N -1 3 348.344 0.412 20 5 ECBDHM CCN(CCNc1cc[n-]c(=O)c1[N+](=O)[O-])C(=O)CCNC(N)=O ZINC001106764134 768894010 /nfs/dbraw/zinc/89/40/10/768894010.db2.gz KNORHNLPPOFADT-UHFFFAOYSA-N -1 3 340.340 0.014 20 5 ECBDHM Cc1ccc(C(=O)N2CCN(c3cc[n-]c(=O)c3[N+](=O)[O-])CC2)nn1 ZINC001055800315 769764941 /nfs/dbraw/zinc/76/49/41/769764941.db2.gz FJNGJNUKWLKMBV-UHFFFAOYSA-N -1 3 344.331 0.756 20 5 ECBDHM Cc1nonc1C(=O)N1CCCN(c2cc[n-]c(=O)c2[N+](=O)[O-])CC1 ZINC001057152237 772176034 /nfs/dbraw/zinc/17/60/34/772176034.db2.gz TWKIFKXFMRCLMY-UHFFFAOYSA-N -1 3 348.319 0.739 20 5 ECBDHM O=C(c1cn[nH]n1)N1CCCN(c2cc[n-]c(=O)c2[N+](=O)[O-])CC1 ZINC001057258217 772359074 /nfs/dbraw/zinc/35/90/74/772359074.db2.gz OXNDOCGKEBNGJV-UHFFFAOYSA-N -1 3 333.308 0.166 20 5 ECBDHM O=C(NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H]1CC12CC2 ZINC000421481101 209484424 /nfs/dbraw/zinc/48/44/24/209484424.db2.gz WPNILBQYZAEALF-JTQLQIEISA-N -1 3 339.373 0.789 20 5 ECBDHM C[C@H]1CCNC(=O)[C@@H]1[N-]c1sc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000193517233 240195835 /nfs/dbraw/zinc/19/58/35/240195835.db2.gz XCKQIIKONFXEHE-IMTBSYHQSA-N -1 3 333.391 0.996 20 5 ECBDHM O=C(NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])NC1CCC1 ZINC000265290876 247376169 /nfs/dbraw/zinc/37/61/69/247376169.db2.gz KHOJLJZCYDWJHQ-UHFFFAOYSA-N -1 3 342.377 0.725 20 5 ECBDHM CC[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC)C(=O)NC ZINC000452080758 211461079 /nfs/dbraw/zinc/46/10/79/211461079.db2.gz JCNQUPAWFGANKJ-SECBINFHSA-N -1 3 331.350 0.406 20 5 ECBDHM O=C1[N-]C(=O)N2CCN(Cc3nc4cc([N+](=O)[O-])ccc4[nH]3)C[C@@H]12 ZINC000444655619 211090960 /nfs/dbraw/zinc/09/09/60/211090960.db2.gz AAAVNBXJBMLMCA-NSHDSACASA-N -1 3 330.304 0.207 20 5 ECBDHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]C[C@H](O)[C@H]1CCOC1 ZINC000443270384 211004318 /nfs/dbraw/zinc/00/43/18/211004318.db2.gz ICEWTOSTEGPBFM-ONGXEEELSA-N -1 3 346.361 0.279 20 5 ECBDHM Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]C[C@@H](O)[C@H]1CCOC1 ZINC000443268321 211003657 /nfs/dbraw/zinc/00/36/57/211003657.db2.gz BCJALRPXMKUEIM-CMPLNLGQSA-N -1 3 330.362 0.579 20 5 ECBDHM COC(=O)[C@@H](C)C[N-]S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-] ZINC000268837392 252285782 /nfs/dbraw/zinc/28/57/82/252285782.db2.gz XIBLESOMWVWMJA-QMMMGPOBSA-N -1 3 332.334 0.691 20 5 ECBDHM COC(=O)[C@H](C)C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC ZINC000268851266 252298230 /nfs/dbraw/zinc/29/82/30/252298230.db2.gz ZPLLFLYYPNBCIR-MRVPVSSYSA-N -1 3 332.334 0.691 20 5 ECBDHM Cc1n[nH]cc1CNCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000116922487 221011253 /nfs/dbraw/zinc/01/12/53/221011253.db2.gz HAWIBQIFDUTNBR-UHFFFAOYSA-N -1 3 339.377 0.694 20 5 ECBDHM NC(=O)c1coc(C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000188245612 263160842 /nfs/dbraw/zinc/16/08/42/263160842.db2.gz IZISHUJFBBIIAR-UHFFFAOYSA-N -1 3 325.302 0.765 20 5 ECBDHM NC(=O)c1coc(C[N-]S(=O)(=O)Cc2ccccc2[N+](=O)[O-])c1 ZINC000188249296 263160998 /nfs/dbraw/zinc/16/09/98/263160998.db2.gz WOWQMJQHBYEPCQ-UHFFFAOYSA-N -1 3 339.329 0.906 20 5 ECBDHM Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-][C@@H](C)Cn1cncn1 ZINC000298802777 265284084 /nfs/dbraw/zinc/28/40/84/265284084.db2.gz GPGDCUNQWNYGBW-JTQLQIEISA-N -1 3 325.350 0.862 20 5 ECBDHM 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O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCNCc1cn[nH]c1 ZINC000609741576 439586590 /nfs/dbraw/zinc/58/65/90/439586590.db2.gz RMWQWEVDMDHRTN-UHFFFAOYSA-N -1 3 325.350 0.386 20 5 ECBDHM CC[C@H](CN1CCCC1)[N-]S(=O)(=O)c1cn(CC)nc1[N+](=O)[O-] ZINC000611106811 439673388 /nfs/dbraw/zinc/67/33/88/439673388.db2.gz MYRHQCGFQDOHKO-LLVKDONJSA-N -1 3 345.425 0.964 20 5 ECBDHM O=[N+]([O-])c1ccc(S(=O)(=O)CCN=c2ncnc3[nH][n-]cc2-3)cc1 ZINC000347394572 321239091 /nfs/dbraw/zinc/23/90/91/321239091.db2.gz PQSQLXMALZHMOF-UHFFFAOYSA-N -1 3 348.344 0.520 20 5 ECBDHM CCc1ccc([N+](=O)[O-])cc1NC(=O)N1CCN2C(=O)[N-]C(=O)[C@@H]2C1 ZINC000353914750 321425895 /nfs/dbraw/zinc/42/58/95/321425895.db2.gz QDGJDLFHRHQNHL-LBPRGKRZSA-N -1 3 347.331 0.925 20 5 ECBDHM CCN(CCO)CC[N-]S(=O)(=O)c1c(C)ccc(C)c1[N+](=O)[O-] ZINC000190160828 528553197 /nfs/dbraw/zinc/55/31/97/528553197.db2.gz DRVGZXXYYKJVOX-UHFFFAOYSA-N -1 3 345.421 0.804 20 5 ECBDHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@@H]1CCN(C)C(=O)C1 ZINC000619714346 546363769 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20 5 ECBDHM C[C@@H](O)CN1CCN(c2ncc([N+](=O)[O-])cc2-c2nnn[n-]2)C[C@@H]1C ZINC000736149635 578411717 /nfs/dbraw/zinc/41/17/17/578411717.db2.gz VKYIIPLUWVLKKE-VHSXEESVSA-N -1 3 348.367 0.061 20 5 ECBDHM C[C@@H](O)CN1CCN(c2ncc([N+](=O)[O-])cc2-c2nn[n-]n2)C[C@@H]1C ZINC000736149635 578411718 /nfs/dbraw/zinc/41/17/18/578411718.db2.gz VKYIIPLUWVLKKE-VHSXEESVSA-N -1 3 348.367 0.061 20 5 ECBDHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]CCC2(O)CCOCC2)cs1 ZINC000796050386 578622285 /nfs/dbraw/zinc/62/22/85/578622285.db2.gz OWZYZDZUFXURMZ-UHFFFAOYSA-N -1 3 336.391 0.866 20 5 ECBDHM O=C(Cn1cccc([N+](=O)[O-])c1=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000737988148 579591414 /nfs/dbraw/zinc/59/14/14/579591414.db2.gz HQDJKIXHWUXYQG-UHFFFAOYSA-N -1 3 326.272 0.820 20 5 ECBDHM O=C(Cn1cccc([N+](=O)[O-])c1=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000737988148 579591415 /nfs/dbraw/zinc/59/14/15/579591415.db2.gz HQDJKIXHWUXYQG-UHFFFAOYSA-N -1 3 326.272 0.820 20 5 ECBDHM O=[N+]([O-])c1cnc(NCCNc2cnccn2)c(-c2nnn[n-]2)c1 ZINC000738374183 579625056 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ZINC000823551662 587729348 /nfs/dbraw/zinc/72/93/48/587729348.db2.gz YTZQEVPZWIOPHO-SECBINFHSA-N -1 3 331.292 0.416 20 5 ECBDHM O=[N+]([O-])c1cn(CCS(=O)(=O)c2ccc(-c3nnn[n-]3)cc2)cn1 ZINC000823646772 587736118 /nfs/dbraw/zinc/73/61/18/587736118.db2.gz AEQIYVYPMWBGGW-UHFFFAOYSA-N -1 3 349.332 0.445 20 5 ECBDHM O=[N+]([O-])c1cn(CCS(=O)(=O)c2ccc(-c3nn[n-]n3)cc2)cn1 ZINC000823646772 587736119 /nfs/dbraw/zinc/73/61/19/587736119.db2.gz AEQIYVYPMWBGGW-UHFFFAOYSA-N -1 3 349.332 0.445 20 5 ECBDHM CC(C)C(=O)NCCN(C)c1ccc(-c2nnn[n-]2)cc1[N+](=O)[O-] ZINC000824185392 587859173 /nfs/dbraw/zinc/85/91/73/587859173.db2.gz YHLLCSSFDVXFKN-UHFFFAOYSA-N -1 3 333.352 0.983 20 5 ECBDHM CC(C)C(=O)NCCN(C)c1ccc(-c2nn[n-]n2)cc1[N+](=O)[O-] ZINC000824185392 587859175 /nfs/dbraw/zinc/85/91/75/587859175.db2.gz YHLLCSSFDVXFKN-UHFFFAOYSA-N -1 3 333.352 0.983 20 5 ECBDHM C[C@H](NC(=O)c1c([N+](=O)[O-])cnn1C)c1cccc(-c2nnn[n-]2)c1 ZINC000824505624 587878320 /nfs/dbraw/zinc/87/83/20/587878320.db2.gz FMEANQYMZBSALE-QMMMGPOBSA-N -1 3 342.319 0.999 20 5 ECBDHM C[C@H](NC(=O)c1c([N+](=O)[O-])cnn1C)c1cccc(-c2nn[n-]n2)c1 ZINC000824505624 587878322 /nfs/dbraw/zinc/87/83/22/587878322.db2.gz FMEANQYMZBSALE-QMMMGPOBSA-N -1 3 342.319 0.999 20 5 ECBDHM CN(C[C@H](O)C(F)(F)F)c1ncc([N+](=O)[O-])cc1-c1nnn[n-]1 ZINC000825902152 587970897 /nfs/dbraw/zinc/97/08/97/587970897.db2.gz ORVDPJVCWBPLIC-ZETCQYMHSA-N -1 3 333.230 0.529 20 5 ECBDHM CN(C[C@H](O)C(F)(F)F)c1ncc([N+](=O)[O-])cc1-c1nn[n-]n1 ZINC000825902152 587970900 /nfs/dbraw/zinc/97/09/00/587970900.db2.gz ORVDPJVCWBPLIC-ZETCQYMHSA-N -1 3 333.230 0.529 20 5 ECBDHM COCCN1CCN(c2ccc([N+](=O)[O-])c(-c3nnn[n-]3)c2)C[C@H]1C ZINC000826159883 588002732 /nfs/dbraw/zinc/00/27/32/588002732.db2.gz WJYMDMRKJQMNED-LLVKDONJSA-N -1 3 347.379 0.932 20 5 ECBDHM COCCN1CCN(c2ccc([N+](=O)[O-])c(-c3nn[n-]n3)c2)C[C@H]1C ZINC000826159883 588002735 /nfs/dbraw/zinc/00/27/35/588002735.db2.gz WJYMDMRKJQMNED-LLVKDONJSA-N -1 3 347.379 0.932 20 5 ECBDHM O=C(Cn1cnc([N+](=O)[O-])n1)OCc1cccc(-c2nnn[n-]2)c1F ZINC000826425596 588047409 /nfs/dbraw/zinc/04/74/09/588047409.db2.gz KQBQSAKAWHGOJO-UHFFFAOYSA-N -1 3 348.254 0.249 20 5 ECBDHM O=C(Cn1cnc([N+](=O)[O-])n1)OCc1cccc(-c2nn[n-]n2)c1F ZINC000826425596 588047411 /nfs/dbraw/zinc/04/74/11/588047411.db2.gz KQBQSAKAWHGOJO-UHFFFAOYSA-N -1 3 348.254 0.249 20 5 ECBDHM COC(=O)Cc1ccc(N2CCN3C(=O)[N-]C(=O)[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000827872721 588145089 /nfs/dbraw/zinc/14/50/89/588145089.db2.gz HWARCXZLSBRQGH-LBPRGKRZSA-N -1 3 348.315 0.051 20 5 ECBDHM CN(C[C@@H]1CCCN1C[C@H](O)Cn1cc([N+](=O)[O-])cn1)C(=O)[O-] ZINC000828224194 588166731 /nfs/dbraw/zinc/16/67/31/588166731.db2.gz VFHLPHLVFUQDHK-JQWIXIFHSA-N -1 3 327.341 0.226 20 5 ECBDHM CN1CCC(O)(CNC(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)CC1 ZINC000830929277 588392909 /nfs/dbraw/zinc/39/29/09/588392909.db2.gz XDZVMTFFMKTSDD-UHFFFAOYSA-N -1 3 337.332 0.480 20 5 ECBDHM CCOc1ccc([N+](=O)[O-])cc1COC(=O)[C@H]1CCS(=O)(=O)[N-]1 ZINC000845373655 589146614 /nfs/dbraw/zinc/14/66/14/589146614.db2.gz UJQLTJWSPQMJIO-LLVKDONJSA-N -1 3 344.345 0.728 20 5 ECBDHM CN(CCOC(=O)[C@@H]1CCS(=O)(=O)[N-]1)c1ccc([N+](=O)[O-])cc1 ZINC000845453368 589150997 /nfs/dbraw/zinc/15/09/97/589150997.db2.gz FDHHWKCBQCWJSS-LBPRGKRZSA-N -1 3 343.361 0.266 20 5 ECBDHM CCOC(=O)N1CC[C@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cn2)C1 ZINC000845910220 589175568 /nfs/dbraw/zinc/17/55/68/589175568.db2.gz MACGURTZPKLRBO-VIFPVBQESA-N -1 3 344.349 0.499 20 5 ECBDHM O=C(C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N[C@H]1C=CCC1 ZINC000855432401 589631140 /nfs/dbraw/zinc/63/11/40/589631140.db2.gz JKRGIOWGKWOWQP-JTQLQIEISA-N -1 3 325.346 0.708 20 5 ECBDHM Cc1cccc(NCC[N-]S(=O)(=O)c2nn(C)cc2[N+](=O)[O-])n1 ZINC000859046655 589796021 /nfs/dbraw/zinc/79/60/21/589796021.db2.gz MEYNXOZYBKCHAS-UHFFFAOYSA-N -1 3 340.365 0.422 20 5 ECBDHM NC(=O)[C@H]1CCC[C@H]([N-]S(=O)(=O)c2csc([N+](=O)[O-])c2)C1 ZINC000119801061 590053052 /nfs/dbraw/zinc/05/30/52/590053052.db2.gz QLBUPOBGYARVOO-YUMQZZPRSA-N -1 3 333.391 0.979 20 5 ECBDHM