smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cnc([N+](=O)[O-])c1NC[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000029525988 202187650 /nfs/dbraw/zinc/18/76/50/202187650.db2.gz DXYJTTISJVZHOF-AWEZNQCLSA-N 1 2 331.376 1.814 50 5 EDBALO O=C([C@@H]1CCCO1)N1CC[NH+](CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000298718833 201354047 /nfs/dbraw/zinc/35/40/47/201354047.db2.gz NAYWNRORZSDBER-INIZCTEOSA-N 1 2 333.388 1.461 50 5 EDBALO Cc1c(F)cc(S(=O)(=O)NCCc2[nH+]ccn2C)cc1[N+](=O)[O-] ZINC000097097269 442167123 /nfs/dbraw/zinc/16/71/23/442167123.db2.gz SKZQGSMGDOLSTF-UHFFFAOYSA-N 1 2 342.352 1.297 50 5 EDBALO CC[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000035585198 202307591 /nfs/dbraw/zinc/30/75/91/202307591.db2.gz CBVWFALMLFYWIN-LBPRGKRZSA-N 1 2 327.406 1.700 50 5 EDBALO C[C@@H]1C[NH+](Cc2ccccc2NC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])C[C@@H](C)O1 ZINC000046343385 441102565 /nfs/dbraw/zinc/10/25/65/441102565.db2.gz OZBWPWQMEWFCMD-NCZKRNLISA-N 1 2 333.388 1.900 50 5 EDBALO Cc1cc(N2CCC(NC(=O)c3n[nH]cc3[N+](=O)[O-])CC2)nc(C)[nH+]1 ZINC000133157977 205357773 /nfs/dbraw/zinc/35/77/73/205357773.db2.gz SBCKOHSSDVKZHW-UHFFFAOYSA-N 1 2 345.363 1.124 50 5 EDBALO CC[N@H+](CC(=O)NCCCC(=O)OC)Cc1ccccc1[N+](=O)[O-] ZINC000036395420 441607242 /nfs/dbraw/zinc/60/72/42/441607242.db2.gz MTYPULXDMYRYRI-UHFFFAOYSA-N 1 2 337.376 1.486 50 5 EDBALO CC[N@@H+](CC(=O)NCCCC(=O)OC)Cc1ccccc1[N+](=O)[O-] ZINC000036395420 441607244 /nfs/dbraw/zinc/60/72/44/441607244.db2.gz MTYPULXDMYRYRI-UHFFFAOYSA-N 1 2 337.376 1.486 50 5 EDBALO O=C(NCC[NH+]1CCN(c2ccccc2)CC1)c1ccc([N+](=O)[O-])o1 ZINC000038587617 441615536 /nfs/dbraw/zinc/61/55/36/441615536.db2.gz BQKSLSZAQAGHHL-UHFFFAOYSA-N 1 2 344.371 1.740 50 5 EDBALO O=C(C[N@@H+]1CCCC[C@@H]1C1OCCO1)Nc1ccc([N+](=O)[O-])cc1 ZINC000069590177 203023952 /nfs/dbraw/zinc/02/39/52/203023952.db2.gz YMMURNBKNREOPB-CQSZACIVSA-N 1 2 335.360 1.761 50 5 EDBALO O=C(C[N@H+]1CCCC[C@@H]1C1OCCO1)Nc1ccc([N+](=O)[O-])cc1 ZINC000069590177 203023954 /nfs/dbraw/zinc/02/39/54/203023954.db2.gz YMMURNBKNREOPB-CQSZACIVSA-N 1 2 335.360 1.761 50 5 EDBALO CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NC[C@@H]1C[N@@H+](C2CC2)CCO1 ZINC000069918319 203062729 /nfs/dbraw/zinc/06/27/29/203062729.db2.gz JBAVVHJDGFXJRN-CQSZACIVSA-N 1 2 348.403 1.254 50 5 EDBALO CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NC[C@@H]1C[N@H+](C2CC2)CCO1 ZINC000069918319 203062736 /nfs/dbraw/zinc/06/27/36/203062736.db2.gz JBAVVHJDGFXJRN-CQSZACIVSA-N 1 2 348.403 1.254 50 5 EDBALO O=[N+]([O-])c1cccc([C@@H](O)C[NH+]2CCN(Cc3cccnc3)CC2)c1 ZINC000091077106 441656813 /nfs/dbraw/zinc/65/68/13/441656813.db2.gz DBZDDVPWXPIGEL-SFHVURJKSA-N 1 2 342.399 1.841 50 5 EDBALO O=[N+]([O-])c1cccc([C@@H](O)CN2CC[NH+](Cc3cccnc3)CC2)c1 ZINC000091077106 441656816 /nfs/dbraw/zinc/65/68/16/441656816.db2.gz DBZDDVPWXPIGEL-SFHVURJKSA-N 1 2 342.399 1.841 50 5 EDBALO Cn1ccc(N2CCC[C@@H]([N@H+](C)Cc3ccccc3[N+](=O)[O-])C2=O)n1 ZINC000173200069 442622313 /nfs/dbraw/zinc/62/23/13/442622313.db2.gz RSSBTBCZUWREIB-OAHLLOKOSA-N 1 2 343.387 1.956 50 5 EDBALO Cn1ccc(N2CCC[C@@H]([N@@H+](C)Cc3ccccc3[N+](=O)[O-])C2=O)n1 ZINC000173200069 442622317 /nfs/dbraw/zinc/62/23/17/442622317.db2.gz RSSBTBCZUWREIB-OAHLLOKOSA-N 1 2 343.387 1.956 50 5 EDBALO Nc1ccc([N+](=O)[O-])cc1C(=O)N[C@H]1CCCN(c2cccc[nH+]2)C1 ZINC000195577238 443033611 /nfs/dbraw/zinc/03/36/11/443033611.db2.gz YQGZWTFBCILPNP-LBPRGKRZSA-N 1 2 341.371 1.971 50 5 EDBALO CN(Cc1cnn(C)c1)C(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000032179076 202222439 /nfs/dbraw/zinc/22/24/39/202222439.db2.gz JSXWZDUDMRKUJT-UHFFFAOYSA-N 1 2 340.343 1.786 50 5 EDBALO O=C(C[NH+]1CCC(C2OCCO2)CC1)Nc1ccccc1[N+](=O)[O-] ZINC000069198868 202272781 /nfs/dbraw/zinc/27/27/81/202272781.db2.gz GMJYINSNHGZIEM-UHFFFAOYSA-N 1 2 335.360 1.618 50 5 EDBALO Cc1cc2[nH+]cn(C[C@H](O)Cn3cc([N+](=O)[O-])ccc3=O)c2cc1C ZINC000064023380 441363299 /nfs/dbraw/zinc/36/32/99/441363299.db2.gz SSTXVGAPOZDMGV-CQSZACIVSA-N 1 2 342.355 1.784 50 5 EDBALO COCCN(c1cc[nH+]cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000127481227 442206739 /nfs/dbraw/zinc/20/67/39/442206739.db2.gz MTOBHCAWTGGIEH-UHFFFAOYSA-N 1 2 337.357 1.832 50 5 EDBALO CN(C)C(=O)C(C)(C)[NH2+]Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000072631576 202365197 /nfs/dbraw/zinc/36/51/97/202365197.db2.gz KZMSIAMFWWJWMJ-UHFFFAOYSA-N 1 2 333.348 1.601 50 5 EDBALO CC(C)c1ccc(C[N@@H+]2CC[C@@H](NS(C)(=O)=O)C2)cc1[N+](=O)[O-] ZINC000093531158 441888879 /nfs/dbraw/zinc/88/88/79/441888879.db2.gz CDAKCWGMPHMBQU-CYBMUJFWSA-N 1 2 341.433 1.842 50 5 EDBALO CC(C)c1ccc(C[N@H+]2CC[C@@H](NS(C)(=O)=O)C2)cc1[N+](=O)[O-] ZINC000093531158 441888887 /nfs/dbraw/zinc/88/88/87/441888887.db2.gz CDAKCWGMPHMBQU-CYBMUJFWSA-N 1 2 341.433 1.842 50 5 EDBALO CC[NH+]1CCN(S(=O)(=O)c2cc(C)cc([N+](=O)[O-])c2Cl)CC1 ZINC000095986245 441971134 /nfs/dbraw/zinc/97/11/34/441971134.db2.gz RFNDUSPMLNPKMW-UHFFFAOYSA-N 1 2 347.824 1.883 50 5 EDBALO Cn1ncc2c1nc[nH+]c2N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004271600 440913553 /nfs/dbraw/zinc/91/35/53/440913553.db2.gz UOERFKZYVYJOSX-UHFFFAOYSA-N 1 2 339.359 1.598 50 5 EDBALO C[N@@H+]1CCc2ncnc(NCCNc3ccccc3[N+](=O)[O-])c2C1 ZINC000299545169 258010867 /nfs/dbraw/zinc/01/08/67/258010867.db2.gz AWJOVNXXAKKRCY-UHFFFAOYSA-N 1 2 328.376 1.897 50 5 EDBALO C[N@H+]1CCc2ncnc(NCCNc3ccccc3[N+](=O)[O-])c2C1 ZINC000299545169 258010869 /nfs/dbraw/zinc/01/08/69/258010869.db2.gz AWJOVNXXAKKRCY-UHFFFAOYSA-N 1 2 328.376 1.897 50 5 EDBALO NC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000007783877 441068374 /nfs/dbraw/zinc/06/83/74/441068374.db2.gz WUSYPWLXPWNKMJ-UHFFFAOYSA-N 1 2 340.767 1.384 50 5 EDBALO COc1ccc([N+](=O)[O-])cc1C[N@@H+]1CCCN(S(C)(=O)=O)CC1 ZINC000024922889 441323499 /nfs/dbraw/zinc/32/34/99/441323499.db2.gz NYYUWPVSKNQVBQ-UHFFFAOYSA-N 1 2 343.405 1.071 50 5 EDBALO COc1ccc([N+](=O)[O-])cc1C[N@H+]1CCCN(S(C)(=O)=O)CC1 ZINC000024922889 441323503 /nfs/dbraw/zinc/32/35/03/441323503.db2.gz NYYUWPVSKNQVBQ-UHFFFAOYSA-N 1 2 343.405 1.071 50 5 EDBALO CS(=O)(=O)CC[NH+]1CCC(Nc2cccc(F)c2[N+](=O)[O-])CC1 ZINC000068766507 441849003 /nfs/dbraw/zinc/84/90/03/441849003.db2.gz YGSGIQOJKBUVCI-UHFFFAOYSA-N 1 2 345.396 1.655 50 5 EDBALO Cc1cc(S(=O)(=O)N2CC[NH+](C3CCC3)CC2)ccc1[N+](=O)[O-] ZINC000096406693 442115697 /nfs/dbraw/zinc/11/56/97/442115697.db2.gz WUHDUKDMJSVOBB-UHFFFAOYSA-N 1 2 339.417 1.762 50 5 EDBALO CS(=O)(=O)N[C@H]1CCC[N@H+](C/C=C/c2ccccc2[N+](=O)[O-])C1 ZINC000097032649 442157448 /nfs/dbraw/zinc/15/74/48/442157448.db2.gz OVWUWJYCNXAEJJ-GBXSZLQWSA-N 1 2 339.417 1.622 50 5 EDBALO CS(=O)(=O)N[C@H]1CCC[N@@H+](C/C=C/c2ccccc2[N+](=O)[O-])C1 ZINC000097032649 442157452 /nfs/dbraw/zinc/15/74/52/442157452.db2.gz OVWUWJYCNXAEJJ-GBXSZLQWSA-N 1 2 339.417 1.622 50 5 EDBALO CC(C)Cn1cc[nH+]c1CNS(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000097052408 442161647 /nfs/dbraw/zinc/16/16/47/442161647.db2.gz FECQCYDSQIOHPF-UHFFFAOYSA-N 1 2 344.418 1.987 50 5 EDBALO Cc1cc([N+](=O)[O-])cnc1N1CC[NH+]([C@H](C)C(=O)NC(C)C)CC1 ZINC000071888385 441185155 /nfs/dbraw/zinc/18/51/55/441185155.db2.gz YPCJYLGNUPKDNH-CYBMUJFWSA-N 1 2 335.408 1.333 50 5 EDBALO CCNC(=O)NC(=O)[C@H](C)[N@H+](C)Cc1ccc(OC)c([N+](=O)[O-])c1 ZINC000069532803 441968722 /nfs/dbraw/zinc/96/87/22/441968722.db2.gz UJCIJUFTRSQFLA-JTQLQIEISA-N 1 2 338.364 1.269 50 5 EDBALO CCNC(=O)NC(=O)[C@H](C)[N@@H+](C)Cc1ccc(OC)c([N+](=O)[O-])c1 ZINC000069532803 441968729 /nfs/dbraw/zinc/96/87/29/441968729.db2.gz UJCIJUFTRSQFLA-JTQLQIEISA-N 1 2 338.364 1.269 50 5 EDBALO CCN(C)c1cc(CNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc[nH+]1 ZINC000069618156 441990776 /nfs/dbraw/zinc/99/07/76/441990776.db2.gz SZPMKWPODXATHY-UHFFFAOYSA-N 1 2 346.391 1.576 50 5 EDBALO C[C@@H](c1ccccn1)[NH+]1CCN(C(=O)c2n[nH]cc2[N+](=O)[O-])CC1 ZINC000097143372 442175096 /nfs/dbraw/zinc/17/50/96/442175096.db2.gz YXAIYSQESHNCNR-NSHDSACASA-N 1 2 330.348 1.232 50 5 EDBALO NC(CN1CCOCC1)=[NH+]OCc1c(F)cc([N+](=O)[O-])cc1F ZINC000408518328 250300548 /nfs/dbraw/zinc/30/05/48/250300548.db2.gz ASTYIMXXYSRINW-UHFFFAOYSA-N 1 2 330.291 1.204 50 5 EDBALO O=C(NCCc1c[nH+]c[nH]1)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000009421728 441104998 /nfs/dbraw/zinc/10/49/98/441104998.db2.gz FFRZRDBIFJGWIL-UHFFFAOYSA-N 1 2 344.375 1.288 50 5 EDBALO O=C(NCCc1c[nH]c[nH+]1)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000009421728 441105001 /nfs/dbraw/zinc/10/50/01/441105001.db2.gz FFRZRDBIFJGWIL-UHFFFAOYSA-N 1 2 344.375 1.288 50 5 EDBALO CN(CC[NH+]1CCOCC1)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000097095549 442166218 /nfs/dbraw/zinc/16/62/18/442166218.db2.gz RKIJDTOMASVMRV-UHFFFAOYSA-N 1 2 327.768 1.652 50 5 EDBALO C[C@@H]1C[NH+](Cc2ccccc2NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C[C@@H](C)O1 ZINC000241588038 249303853 /nfs/dbraw/zinc/30/38/53/249303853.db2.gz OZBWPWQMEWFCMD-ZNEHSRBWSA-N 1 2 333.388 1.900 50 5 EDBALO Nc1ccc([N+](=O)[O-])cc1C(=O)N1CCCN(c2cccc[nH+]2)CC1 ZINC000189724846 442998510 /nfs/dbraw/zinc/99/85/10/442998510.db2.gz WZBGXUZPCOLISU-UHFFFAOYSA-N 1 2 341.371 1.925 50 5 EDBALO C[C@@H]1C[N@H+](C)CC[C@H]1N(C)c1sc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000108496355 219895868 /nfs/dbraw/zinc/89/58/68/219895868.db2.gz XFBUWMNFUCDJPV-NXEZZACHSA-N 1 2 347.462 1.836 50 5 EDBALO C[C@@H]1C[N@@H+](C)CC[C@H]1N(C)c1sc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000108496355 219895870 /nfs/dbraw/zinc/89/58/70/219895870.db2.gz XFBUWMNFUCDJPV-NXEZZACHSA-N 1 2 347.462 1.836 50 5 EDBALO Cc1cc([N+](=O)[O-])cnc1N1CC[NH+]([C@@H](C)C(=O)NC(C)C)CC1 ZINC000071888384 441185375 /nfs/dbraw/zinc/18/53/75/441185375.db2.gz YPCJYLGNUPKDNH-ZDUSSCGKSA-N 1 2 335.408 1.333 50 5 EDBALO C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)[N@@H+]1CCC[C@@H](OCCO)C1 ZINC000106801049 441373146 /nfs/dbraw/zinc/37/31/46/441373146.db2.gz IJTZXZUOUBDLOU-IUODEOHRSA-N 1 2 337.376 1.395 50 5 EDBALO C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)[N@H+]1CCC[C@@H](OCCO)C1 ZINC000106801049 441373150 /nfs/dbraw/zinc/37/31/50/441373150.db2.gz IJTZXZUOUBDLOU-IUODEOHRSA-N 1 2 337.376 1.395 50 5 EDBALO CCOC(=O)[C@@H]1C[C@@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[N@@H+]2CCC[C@H]12 ZINC000036044334 441605238 /nfs/dbraw/zinc/60/52/38/441605238.db2.gz NHOQVTSGODSKOH-JDSLSITLSA-N 1 2 345.355 1.790 50 5 EDBALO CCOC(=O)[C@@H]1C[C@@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[N@H+]2CCC[C@H]12 ZINC000036044334 441605240 /nfs/dbraw/zinc/60/52/40/441605240.db2.gz NHOQVTSGODSKOH-JDSLSITLSA-N 1 2 345.355 1.790 50 5 EDBALO CS(=O)(=O)NC[C@H]1CCC[N@H+](Cc2c(F)cccc2[N+](=O)[O-])C1 ZINC000069738012 442024574 /nfs/dbraw/zinc/02/45/74/442024574.db2.gz IUJKLCWBVBORMB-LLVKDONJSA-N 1 2 345.396 1.495 50 5 EDBALO CS(=O)(=O)NC[C@H]1CCC[N@@H+](Cc2c(F)cccc2[N+](=O)[O-])C1 ZINC000069738012 442024580 /nfs/dbraw/zinc/02/45/80/442024580.db2.gz IUJKLCWBVBORMB-LLVKDONJSA-N 1 2 345.396 1.495 50 5 EDBALO C[C@H](C(=O)N1CCCC1)[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000057312709 289264216 /nfs/dbraw/zinc/26/42/16/289264216.db2.gz WXAMAJYNQFWKTN-CQSZACIVSA-N 1 2 332.404 1.728 50 5 EDBALO NC(=O)CN1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 ZINC000095982369 534326946 /nfs/dbraw/zinc/32/69/46/534326946.db2.gz NFCXFHZZABXCHP-UHFFFAOYSA-N 1 2 344.371 1.458 50 5 EDBALO O=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1NCCn1cc[nH+]c1 ZINC000095394641 218326446 /nfs/dbraw/zinc/32/64/46/218326446.db2.gz PKJATSFOWDTGMO-UHFFFAOYSA-N 1 2 346.315 1.900 50 5 EDBALO Cc1cccc(C(=O)N2CCC[N@@H+](CC(=O)N(C)C)CC2)c1[N+](=O)[O-] ZINC000024711796 441318816 /nfs/dbraw/zinc/31/88/16/441318816.db2.gz JFTNSJWNTCSMOC-UHFFFAOYSA-N 1 2 348.403 1.139 50 5 EDBALO Cc1cccc(C(=O)N2CCC[N@H+](CC(=O)N(C)C)CC2)c1[N+](=O)[O-] ZINC000024711796 441318821 /nfs/dbraw/zinc/31/88/21/441318821.db2.gz JFTNSJWNTCSMOC-UHFFFAOYSA-N 1 2 348.403 1.139 50 5 EDBALO Cn1cc(N2CC[NH+](Cc3nc4cc([N+](=O)[O-])ccc4o3)CC2)cn1 ZINC000083216785 441355533 /nfs/dbraw/zinc/35/55/33/441355533.db2.gz HHOHKTGYVOOPJX-UHFFFAOYSA-N 1 2 342.359 1.792 50 5 EDBALO O=[N+]([O-])c1ccc(Nc2nc(NCCO)[nH+]c(N3CCCC3)n2)cc1 ZINC000004684947 210247630 /nfs/dbraw/zinc/24/76/30/210247630.db2.gz DWPXHPYKXKJOLC-UHFFFAOYSA-N 1 2 345.363 1.528 50 5 EDBALO Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCCCn1cc[nH+]c1 ZINC000002916730 440882335 /nfs/dbraw/zinc/88/23/35/440882335.db2.gz MJCUDDDQXYQHAH-UHFFFAOYSA-N 1 2 326.744 1.156 50 5 EDBALO O=C([C@@H]1CCCC[N@H+]1Cc1ccccc1[N+](=O)[O-])N1CCOCC1 ZINC000066893777 441580622 /nfs/dbraw/zinc/58/06/22/441580622.db2.gz GNQNTBSESZUMOP-INIZCTEOSA-N 1 2 333.388 1.808 50 5 EDBALO O=C([C@@H]1CCCC[N@@H+]1Cc1ccccc1[N+](=O)[O-])N1CCOCC1 ZINC000066893777 441580625 /nfs/dbraw/zinc/58/06/25/441580625.db2.gz GNQNTBSESZUMOP-INIZCTEOSA-N 1 2 333.388 1.808 50 5 EDBALO Cc1nn(C)c(C(=O)NCc2ccccc2-n2cc[nH+]c2)c1[N+](=O)[O-] ZINC000091212396 441676276 /nfs/dbraw/zinc/67/62/76/441676276.db2.gz PGYOKEVNQOZJGK-UHFFFAOYSA-N 1 2 340.343 1.752 50 5 EDBALO O=[N+]([O-])c1c(N2CCC[C@H]2C[NH+]2CCOCC2)nc2sccn21 ZINC000160408537 441879471 /nfs/dbraw/zinc/87/94/71/441879471.db2.gz FXFIWPZOOHSXSK-NSHDSACASA-N 1 2 337.405 1.605 50 5 EDBALO NC(=O)c1ccc(C[NH+]2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000032850921 212856148 /nfs/dbraw/zinc/85/61/48/212856148.db2.gz XCAYEXNFBQWYSN-UHFFFAOYSA-N 1 2 341.371 1.411 50 5 EDBALO O=C(c1ccc([N+](=O)[O-])s1)N1CC[NH+](CC[C@@H]2CCCO2)CC1 ZINC000195577190 241025658 /nfs/dbraw/zinc/02/56/58/241025658.db2.gz DFITULAZJQHQAK-LBPRGKRZSA-N 1 2 339.417 1.983 50 5 EDBALO C[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)[N@@H+]1CCC[C@@H](OCCO)C1 ZINC000229590186 242182978 /nfs/dbraw/zinc/18/29/78/242182978.db2.gz IJTZXZUOUBDLOU-SWLSCSKDSA-N 1 2 337.376 1.395 50 5 EDBALO C[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)[N@H+]1CCC[C@@H](OCCO)C1 ZINC000229590186 242182980 /nfs/dbraw/zinc/18/29/80/242182980.db2.gz IJTZXZUOUBDLOU-SWLSCSKDSA-N 1 2 337.376 1.395 50 5 EDBALO C[NH+](C)[C@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccco1 ZINC000010334649 211165309 /nfs/dbraw/zinc/16/53/09/211165309.db2.gz RPNKATPWYCLGOJ-CYBMUJFWSA-N 1 2 339.373 1.769 50 5 EDBALO O=C(C[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1)NC1CCCC1 ZINC000057323014 441109265 /nfs/dbraw/zinc/10/92/65/441109265.db2.gz OGEJYGKYMRXFQB-UHFFFAOYSA-N 1 2 332.404 1.776 50 5 EDBALO O=C([C@H]1CCCO1)N1CC[NH+](CCOc2ccccc2[N+](=O)[O-])CC1 ZINC000051508001 441414025 /nfs/dbraw/zinc/41/40/25/441414025.db2.gz KFJRMIWYQKHXRC-MRXNPFEDSA-N 1 2 349.387 1.297 50 5 EDBALO COc1ccc(S(=O)(=O)N(C)Cc2[nH+]ccn2C)c([N+](=O)[O-])c1 ZINC000032895524 441576874 /nfs/dbraw/zinc/57/68/74/441576874.db2.gz MJRHNLQZPLPIMQ-UHFFFAOYSA-N 1 2 340.361 1.158 50 5 EDBALO C[C@@H]1C[N@H+](Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C[C@@H](C(N)=O)O1 ZINC000095983031 441970228 /nfs/dbraw/zinc/97/02/28/441970228.db2.gz ZTQIANBGSLQIBT-BZNIZROVSA-N 1 2 345.355 1.929 50 5 EDBALO C[C@@H]1C[N@@H+](Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C[C@@H](C(N)=O)O1 ZINC000095983031 441970231 /nfs/dbraw/zinc/97/02/31/441970231.db2.gz ZTQIANBGSLQIBT-BZNIZROVSA-N 1 2 345.355 1.929 50 5 EDBALO CS(=O)(=O)NC[C@@H]1CCCC[N@@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000069420777 441933292 /nfs/dbraw/zinc/93/32/92/441933292.db2.gz MWGCCTBOAXQPHF-ZDUSSCGKSA-N 1 2 327.406 1.499 50 5 EDBALO CS(=O)(=O)NC[C@@H]1CCCC[N@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000069420777 441933295 /nfs/dbraw/zinc/93/32/95/441933295.db2.gz MWGCCTBOAXQPHF-ZDUSSCGKSA-N 1 2 327.406 1.499 50 5 EDBALO C[C@@H]1CCCCN1C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000012917579 441148478 /nfs/dbraw/zinc/14/84/78/441148478.db2.gz VRPBHJDZKAWQTO-CQSZACIVSA-N 1 2 347.419 1.513 50 5 EDBALO C[C@H]1CCCCN1C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000012917583 441147970 /nfs/dbraw/zinc/14/79/70/441147970.db2.gz VRPBHJDZKAWQTO-AWEZNQCLSA-N 1 2 347.419 1.513 50 5 EDBALO CNc1cc(N2CCC[C@H]2CNc2c([N+](=O)[O-])c(C)nn2C)nc[nH+]1 ZINC000114709473 441676846 /nfs/dbraw/zinc/67/68/46/441676846.db2.gz INNUDKBEXYYCRQ-NSHDSACASA-N 1 2 346.395 1.549 50 5 EDBALO CNc1cc(N2CCC[C@H]2CNc2c([N+](=O)[O-])c(C)nn2C)[nH+]cn1 ZINC000114709473 441676847 /nfs/dbraw/zinc/67/68/47/441676847.db2.gz INNUDKBEXYYCRQ-NSHDSACASA-N 1 2 346.395 1.549 50 5 EDBALO C[N@H+](CCN1CCOCC1)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1 ZINC000069841369 442052369 /nfs/dbraw/zinc/05/23/69/442052369.db2.gz WLPXPYSGEYXMOX-UHFFFAOYSA-N 1 2 347.375 1.409 50 5 EDBALO C[N@@H+](CCN1CCOCC1)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1 ZINC000069841369 442052374 /nfs/dbraw/zinc/05/23/74/442052374.db2.gz WLPXPYSGEYXMOX-UHFFFAOYSA-N 1 2 347.375 1.409 50 5 EDBALO Cc1n[nH]c(C(=O)NCc2[nH+]ccn2Cc2ccccc2)c1[N+](=O)[O-] ZINC000096431598 442128863 /nfs/dbraw/zinc/12/88/63/442128863.db2.gz GNCLLZNJZYSPJU-UHFFFAOYSA-N 1 2 340.343 1.801 50 5 EDBALO Cc1nn(C)c(NCc2cc[nH+]c(N3CCO[C@H](C)C3)c2)c1[N+](=O)[O-] ZINC000096447492 442134003 /nfs/dbraw/zinc/13/40/03/442134003.db2.gz NMLNIKWIDKMTHW-LLVKDONJSA-N 1 2 346.391 1.869 50 5 EDBALO C[C@H]1C[C@H](N(C)c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])CC[N@@H+]1C ZINC000097083883 442164628 /nfs/dbraw/zinc/16/46/28/442164628.db2.gz CPCHCUDHAONKSI-VHSXEESVSA-N 1 2 347.462 1.979 50 5 EDBALO C[C@H]1C[C@H](N(C)c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])CC[N@H+]1C ZINC000097083883 442164633 /nfs/dbraw/zinc/16/46/33/442164633.db2.gz CPCHCUDHAONKSI-VHSXEESVSA-N 1 2 347.462 1.979 50 5 EDBALO COC(=O)CC[N@@H+]1CCN(C(=O)c2cc(C)ccc2[N+](=O)[O-])[C@H](C)C1 ZINC000180392749 442593869 /nfs/dbraw/zinc/59/38/69/442593869.db2.gz MEBTYFIQRYPNRP-CYBMUJFWSA-N 1 2 349.387 1.613 50 5 EDBALO COC(=O)CC[N@H+]1CCN(C(=O)c2cc(C)ccc2[N+](=O)[O-])[C@H](C)C1 ZINC000180392749 442593873 /nfs/dbraw/zinc/59/38/73/442593873.db2.gz MEBTYFIQRYPNRP-CYBMUJFWSA-N 1 2 349.387 1.613 50 5 EDBALO CC[NH+]1CCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1 ZINC000069369779 215390466 /nfs/dbraw/zinc/39/04/66/215390466.db2.gz WKOAEPPQFPFXCU-UHFFFAOYSA-N 1 2 333.797 1.574 50 5 EDBALO Cc1cc(C(=O)NC[C@H]2C[N@@H+](C3CC3)CCO2)c(N)c([N+](=O)[O-])c1 ZINC000127654127 222868690 /nfs/dbraw/zinc/86/86/90/222868690.db2.gz BSXLEYCOWZXXHC-LBPRGKRZSA-N 1 2 334.376 1.078 50 5 EDBALO Cc1cc(C(=O)NC[C@H]2C[N@H+](C3CC3)CCO2)c(N)c([N+](=O)[O-])c1 ZINC000127654127 222868692 /nfs/dbraw/zinc/86/86/92/222868692.db2.gz BSXLEYCOWZXXHC-LBPRGKRZSA-N 1 2 334.376 1.078 50 5 EDBALO CC[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000035585196 213039987 /nfs/dbraw/zinc/03/99/87/213039987.db2.gz CBVWFALMLFYWIN-GFCCVEGCSA-N 1 2 327.406 1.700 50 5 EDBALO O=[N+]([O-])c1ccc(NC[C@@H](O)C[NH+]2CCOCC2)c(C(F)(F)F)c1 ZINC000195543875 285134774 /nfs/dbraw/zinc/13/47/74/285134774.db2.gz IDADQASZHWFQET-LLVKDONJSA-N 1 2 349.309 1.719 50 5 EDBALO O=[N+]([O-])c1ccc(NC[C@H](O)C[NH+]2CCOCC2)c(C(F)(F)F)c1 ZINC000195543877 285135003 /nfs/dbraw/zinc/13/50/03/285135003.db2.gz IDADQASZHWFQET-NSHDSACASA-N 1 2 349.309 1.719 50 5 EDBALO Cc1cc(S(=O)(=O)NCCCn2cc[nH+]c2)cc([N+](=O)[O-])c1C ZINC000007425104 441050939 /nfs/dbraw/zinc/05/09/39/441050939.db2.gz GAYCYRKMTMRMTH-UHFFFAOYSA-N 1 2 338.389 1.777 50 5 EDBALO C[C@@H]1CC[C@@H](C[NH+]2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)O1 ZINC000225596798 443114504 /nfs/dbraw/zinc/11/45/04/443114504.db2.gz AZRBXQKXFLBFFY-CJNGLKHVSA-N 1 2 333.388 1.920 50 5 EDBALO Cn1cc(CNc2cc[nH+]c(NCc3cnn(C)c3)c2[N+](=O)[O-])cn1 ZINC000252496757 486652338 /nfs/dbraw/zinc/65/23/38/486652338.db2.gz PRDRWDMJFTVYQB-UHFFFAOYSA-N 1 2 342.363 1.681 50 5 EDBALO O=C(Cn1cc([N+](=O)[O-])cn1)Nc1cccc(Cn2cc[nH+]c2)c1 ZINC000025180173 441334124 /nfs/dbraw/zinc/33/41/24/441334124.db2.gz PFDFTJLBVJWAFF-UHFFFAOYSA-N 1 2 326.316 1.675 50 5 EDBALO Cc1cc2[nH+]cn(C[C@@H](O)Cn3cc([N+](=O)[O-])ccc3=O)c2cc1C ZINC000069230551 441907366 /nfs/dbraw/zinc/90/73/66/441907366.db2.gz SSTXVGAPOZDMGV-AWEZNQCLSA-N 1 2 342.355 1.784 50 5 EDBALO O=C(Nc1ccc([N+](=O)[O-])cc1)NC1CC[NH+]([C@@H]2CCOC2=O)CC1 ZINC000095996710 441974391 /nfs/dbraw/zinc/97/43/91/441974391.db2.gz XNSWITGZPHSWRE-CQSZACIVSA-N 1 2 348.359 1.496 50 5 EDBALO O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000035832833 132391094 /nfs/dbraw/zinc/39/10/94/132391094.db2.gz ZIMLZVWWONBLOM-UHFFFAOYSA-N 1 2 348.384 1.501 50 5 EDBALO Cc1nn(CC(=O)N2CCN(c3cccc[nH+]3)CC2)c(C)c1[N+](=O)[O-] ZINC000009445919 441105573 /nfs/dbraw/zinc/10/55/73/441105573.db2.gz QJAZWSPTBCFKPV-UHFFFAOYSA-N 1 2 344.375 1.152 50 5 EDBALO O=C(c1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CC[NH+](CCO)CC1 ZINC000087083453 441479163 /nfs/dbraw/zinc/47/91/63/441479163.db2.gz XDBMQHOPLMSCCN-UHFFFAOYSA-N 1 2 347.293 1.364 50 5 EDBALO O=[N+]([O-])c1cccc([C@H](O)C[NH+]2CCN(Cc3cccnc3)CC2)c1 ZINC000091077105 441656960 /nfs/dbraw/zinc/65/69/60/441656960.db2.gz DBZDDVPWXPIGEL-GOSISDBHSA-N 1 2 342.399 1.841 50 5 EDBALO O=[N+]([O-])c1cccc([C@H](O)CN2CC[NH+](Cc3cccnc3)CC2)c1 ZINC000091077105 441656962 /nfs/dbraw/zinc/65/69/62/441656962.db2.gz DBZDDVPWXPIGEL-GOSISDBHSA-N 1 2 342.399 1.841 50 5 EDBALO O=[N+]([O-])c1c(N2CCC[C@@H]2C[NH+]2CCOCC2)nc2sccn21 ZINC000160408417 534879045 /nfs/dbraw/zinc/87/90/45/534879045.db2.gz FXFIWPZOOHSXSK-LLVKDONJSA-N 1 2 337.405 1.605 50 5 EDBALO O=[N+]([O-])c1ccccc1-c1ccc(C[NH+]2CCN(CCO)CC2)o1 ZINC000004985576 210350295 /nfs/dbraw/zinc/35/02/95/210350295.db2.gz HGIFHLLNXIQDKU-UHFFFAOYSA-N 1 2 331.372 1.965 50 5 EDBALO COc1cc(C[NH+]2CCN(c3ncccn3)CC2)cc([N+](=O)[O-])c1O ZINC000005357255 440950794 /nfs/dbraw/zinc/95/07/94/440950794.db2.gz WUKUJEXHGKPNFT-UHFFFAOYSA-N 1 2 345.359 1.421 50 5 EDBALO CC[C@@H](NC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)c1nc[nH]n1 ZINC000072294457 441223982 /nfs/dbraw/zinc/22/39/82/441223982.db2.gz KWUIBSLLQSDLQJ-LLVKDONJSA-N 1 2 341.331 1.780 50 5 EDBALO C[C@@H](C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CS(C)(=O)=O ZINC000079097954 442019606 /nfs/dbraw/zinc/01/96/06/442019606.db2.gz KOAPHGKUDAKLSR-ZDUSSCGKSA-N 1 2 341.433 1.398 50 5 EDBALO O=[N+]([O-])c1cnn(C[C@H](O)C[N@@H+]2CCO[C@H](c3ccsc3)C2)c1 ZINC000107517950 441418261 /nfs/dbraw/zinc/41/82/61/441418261.db2.gz LUDGILIDSUZINW-KGLIPLIRSA-N 1 2 338.389 1.287 50 5 EDBALO O=[N+]([O-])c1cnn(C[C@H](O)C[N@H+]2CCO[C@H](c3ccsc3)C2)c1 ZINC000107517950 441418264 /nfs/dbraw/zinc/41/82/64/441418264.db2.gz LUDGILIDSUZINW-KGLIPLIRSA-N 1 2 338.389 1.287 50 5 EDBALO O=[N+]([O-])c1cnn(CC[N@@H+]2C[C@H](O)C[C@@H]2c2cc(F)ccc2F)c1 ZINC000095973145 441965746 /nfs/dbraw/zinc/96/57/46/441965746.db2.gz SDWKNENEVPYFPF-IUODEOHRSA-N 1 2 338.314 1.877 50 5 EDBALO O=[N+]([O-])c1cnn(CC[N@H+]2C[C@H](O)C[C@@H]2c2cc(F)ccc2F)c1 ZINC000095973145 441965748 /nfs/dbraw/zinc/96/57/48/441965748.db2.gz SDWKNENEVPYFPF-IUODEOHRSA-N 1 2 338.314 1.877 50 5 EDBALO CC[N@@H+](Cc1ncc([N+](=O)[O-])n1C)C[C@H]1COc2ccccc2O1 ZINC000097103360 442168586 /nfs/dbraw/zinc/16/85/86/442168586.db2.gz FPAYPQRTZFQQNO-LBPRGKRZSA-N 1 2 332.360 1.990 50 5 EDBALO CC[N@H+](Cc1ncc([N+](=O)[O-])n1C)C[C@H]1COc2ccccc2O1 ZINC000097103360 442168589 /nfs/dbraw/zinc/16/85/89/442168589.db2.gz FPAYPQRTZFQQNO-LBPRGKRZSA-N 1 2 332.360 1.990 50 5 EDBALO NC(=O)c1ccc(C[NH+]2CCN(c3nccs3)CC2)c([N+](=O)[O-])c1 ZINC000036647525 213107507 /nfs/dbraw/zinc/10/75/07/213107507.db2.gz AKVPIJAPPBHXNI-UHFFFAOYSA-N 1 2 347.400 1.472 50 5 EDBALO Nc1cccc([N+](=O)[O-])c1C(=O)N[C@@H]1CCCN(c2cccc[nH+]2)C1 ZINC000097235678 219001854 /nfs/dbraw/zinc/00/18/54/219001854.db2.gz VMIQKWGKRKPMSY-GFCCVEGCSA-N 1 2 341.371 1.971 50 5 EDBALO CC(C)OCC[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2F)CC1 ZINC000074389792 441429289 /nfs/dbraw/zinc/42/92/89/441429289.db2.gz NWVFXKKOWJNAND-UHFFFAOYSA-N 1 2 339.367 1.917 50 5 EDBALO Cc1cc(C(=O)NCc2ccc(N(C)C)[nH+]c2)c(N)c([N+](=O)[O-])c1 ZINC000068513958 215313605 /nfs/dbraw/zinc/31/36/05/215313605.db2.gz LSIUOLHCRLNMNC-UHFFFAOYSA-N 1 2 329.360 1.876 50 5 EDBALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000002731428 440874113 /nfs/dbraw/zinc/87/41/13/440874113.db2.gz LGMLOCDGEBUSTQ-LBPRGKRZSA-N 1 2 335.360 1.808 50 5 EDBALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000002731428 440874121 /nfs/dbraw/zinc/87/41/21/440874121.db2.gz LGMLOCDGEBUSTQ-LBPRGKRZSA-N 1 2 335.360 1.808 50 5 EDBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1-n1cc[nH+]c1 ZINC000008718826 441098576 /nfs/dbraw/zinc/09/85/76/441098576.db2.gz WBEKVUVHYNGZOY-UHFFFAOYSA-N 1 2 336.373 1.955 50 5 EDBALO CS(=O)(=O)CC[NH+]1CCC(Nc2ccccc2[N+](=O)[O-])CC1 ZINC000068766585 441848414 /nfs/dbraw/zinc/84/84/14/441848414.db2.gz RCTLAQKKFZXQTE-UHFFFAOYSA-N 1 2 327.406 1.516 50 5 EDBALO Cc1ccc(C[N@@H+]2CCC[C@H](NS(C)(=O)=O)C2)cc1[N+](=O)[O-] ZINC000095982600 441970125 /nfs/dbraw/zinc/97/01/25/441970125.db2.gz INFXSIXUTIRGII-ZDUSSCGKSA-N 1 2 327.406 1.417 50 5 EDBALO Cc1ccc(C[N@H+]2CCC[C@H](NS(C)(=O)=O)C2)cc1[N+](=O)[O-] ZINC000095982600 441970128 /nfs/dbraw/zinc/97/01/28/441970128.db2.gz INFXSIXUTIRGII-ZDUSSCGKSA-N 1 2 327.406 1.417 50 5 EDBALO O=C(C[NH+]1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1)N1CCCC1 ZINC000065551538 441457661 /nfs/dbraw/zinc/45/76/61/441457661.db2.gz UABDFANDWROVAM-UHFFFAOYSA-N 1 2 336.367 1.478 50 5 EDBALO Cn1cnc([N+](=O)[O-])c1NC[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000029525987 441462640 /nfs/dbraw/zinc/46/26/40/441462640.db2.gz DXYJTTISJVZHOF-CQSZACIVSA-N 1 2 331.376 1.814 50 5 EDBALO Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC[NH+](C(C)C)CC2)c1C ZINC000032803717 441573220 /nfs/dbraw/zinc/57/32/20/441573220.db2.gz BOWCBMRGQAHDRW-UHFFFAOYSA-N 1 2 341.433 1.926 50 5 EDBALO COc1cncc(N2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)n1 ZINC000096406652 278076372 /nfs/dbraw/zinc/07/63/72/278076372.db2.gz XKSMBVMITZQCAB-UHFFFAOYSA-N 1 2 329.360 1.716 50 5 EDBALO CC[NH+]1CCN([C@H](C)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000071235559 441143589 /nfs/dbraw/zinc/14/35/89/441143589.db2.gz WFTCKRYJSZJERN-CYBMUJFWSA-N 1 2 341.433 1.395 50 5 EDBALO COC(=O)[C@@H]1C[C@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[N@@H+]2CCC[C@H]12 ZINC000034929109 284192830 /nfs/dbraw/zinc/19/28/30/284192830.db2.gz INMSNIOAXIMXNT-ZXIHIIQKSA-N 1 2 331.328 1.400 50 5 EDBALO COC(=O)[C@@H]1C[C@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[N@H+]2CCC[C@H]12 ZINC000034929109 284192832 /nfs/dbraw/zinc/19/28/32/284192832.db2.gz INMSNIOAXIMXNT-ZXIHIIQKSA-N 1 2 331.328 1.400 50 5 EDBALO CC(C)c1ccc(C[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)cc1[N+](=O)[O-] ZINC000093531157 218230215 /nfs/dbraw/zinc/23/02/15/218230215.db2.gz CDAKCWGMPHMBQU-ZDUSSCGKSA-N 1 2 341.433 1.842 50 5 EDBALO CC(C)c1ccc(C[N@H+]2CC[C@H](NS(C)(=O)=O)C2)cc1[N+](=O)[O-] ZINC000093531157 218230218 /nfs/dbraw/zinc/23/02/18/218230218.db2.gz CDAKCWGMPHMBQU-ZDUSSCGKSA-N 1 2 341.433 1.842 50 5 EDBALO Cc1nonc1OCC[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000057547341 132201022 /nfs/dbraw/zinc/20/10/22/132201022.db2.gz KZQXLWFLJRSIBS-UHFFFAOYSA-N 1 2 333.348 1.487 50 5 EDBALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1cccc([N+](=O)[O-])c1 ZINC000012171457 441128287 /nfs/dbraw/zinc/12/82/87/441128287.db2.gz XODTYBJZCSHCMI-UHFFFAOYSA-N 1 2 342.355 1.756 50 5 EDBALO Cc1nn(C)c(NCc2cc[nH+]c(N3CCO[C@@H](C)C3)c2)c1[N+](=O)[O-] ZINC000096447494 442134000 /nfs/dbraw/zinc/13/40/00/442134000.db2.gz NMLNIKWIDKMTHW-NSHDSACASA-N 1 2 346.391 1.869 50 5 EDBALO CCn1nc(C)c([N+](=O)[O-])c1N1CCC([C@H](O)c2[nH]cc[nH+]2)CC1 ZINC000225459918 443105440 /nfs/dbraw/zinc/10/54/40/443105440.db2.gz PQTNWVFYHLYYMB-ZDUSSCGKSA-N 1 2 334.380 1.793 50 5 EDBALO C[C@H]1C[N@H+](C)CC[C@H]1N(C)c1sc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000242191379 443210155 /nfs/dbraw/zinc/21/01/55/443210155.db2.gz XFBUWMNFUCDJPV-VHSXEESVSA-N 1 2 347.462 1.836 50 5 EDBALO C[C@H]1C[N@@H+](C)CC[C@H]1N(C)c1sc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000242191379 443210159 /nfs/dbraw/zinc/21/01/59/443210159.db2.gz XFBUWMNFUCDJPV-VHSXEESVSA-N 1 2 347.462 1.836 50 5 EDBALO Cc1cccn2cc(CNc3ncc([N+](=O)[O-])cc3C(N)=O)[nH+]c12 ZINC000092826039 441830896 /nfs/dbraw/zinc/83/08/96/441830896.db2.gz RSXGMISLNZGLTJ-UHFFFAOYSA-N 1 2 326.316 1.657 50 5 EDBALO CCNS(=O)(=O)[C@@H]1CC[N@H+](C/C=C\c2ccccc2[N+](=O)[O-])C1 ZINC000221756486 443072091 /nfs/dbraw/zinc/07/20/91/443072091.db2.gz QPMPMYVLMRRBSB-BRLPQQTGSA-N 1 2 339.417 1.622 50 5 EDBALO CCNS(=O)(=O)[C@@H]1CC[N@@H+](C/C=C\c2ccccc2[N+](=O)[O-])C1 ZINC000221756486 443072094 /nfs/dbraw/zinc/07/20/94/443072094.db2.gz QPMPMYVLMRRBSB-BRLPQQTGSA-N 1 2 339.417 1.622 50 5 EDBALO CS(=O)(=O)N1CCC[N@H+](Cc2cc(F)ccc2[N+](=O)[O-])CC1 ZINC000051534791 278109544 /nfs/dbraw/zinc/10/95/44/278109544.db2.gz AELUNSQNXJUGJL-UHFFFAOYSA-N 1 2 331.369 1.201 50 5 EDBALO CS(=O)(=O)N1CCC[N@@H+](Cc2cc(F)ccc2[N+](=O)[O-])CC1 ZINC000051534791 278109546 /nfs/dbraw/zinc/10/95/46/278109546.db2.gz AELUNSQNXJUGJL-UHFFFAOYSA-N 1 2 331.369 1.201 50 5 EDBALO O=C(NC[C@H]([C@@H]1CCOC1)[NH+]1CCOCC1)c1cccc([N+](=O)[O-])c1 ZINC000047635648 441213606 /nfs/dbraw/zinc/21/36/06/441213606.db2.gz GZLZJZRMPLZJGM-GDBMZVCRSA-N 1 2 349.387 1.062 50 5 EDBALO O=C([C@@H]1CCCO1)N1CC[NH+](CCOc2ccccc2[N+](=O)[O-])CC1 ZINC000051507999 441413875 /nfs/dbraw/zinc/41/38/75/441413875.db2.gz KFJRMIWYQKHXRC-INIZCTEOSA-N 1 2 349.387 1.297 50 5 EDBALO O=[N+]([O-])c1cnn(CC[N@@H+]2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)c1 ZINC000095973143 441965979 /nfs/dbraw/zinc/96/59/79/441965979.db2.gz SDWKNENEVPYFPF-SWLSCSKDSA-N 1 2 338.314 1.877 50 5 EDBALO O=[N+]([O-])c1cnn(CC[N@H+]2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)c1 ZINC000095973143 441965985 /nfs/dbraw/zinc/96/59/85/441965985.db2.gz SDWKNENEVPYFPF-SWLSCSKDSA-N 1 2 338.314 1.877 50 5 EDBALO O=C(NCCCn1cc[nH+]c1)c1cc2cc([N+](=O)[O-])ccc2oc1=O ZINC000002710662 440872085 /nfs/dbraw/zinc/87/20/85/440872085.db2.gz GSKFDVGQBQALSD-UHFFFAOYSA-N 1 2 342.311 1.718 50 5 EDBALO Cc1cc([N+](=O)[O-])nn1C[C@H](C)c1[nH]n2cnc3nncc-3c2[nH+]1 ZINC000017066946 441235333 /nfs/dbraw/zinc/23/53/33/441235333.db2.gz JQKRNPQIBZMIMS-ZETCQYMHSA-N 1 2 327.308 1.217 50 5 EDBALO CC1(C)CN=C(N2CC[NH+](CCn3cc([N+](=O)[O-])cn3)CC2)S1 ZINC000085821431 441452437 /nfs/dbraw/zinc/45/24/37/441452437.db2.gz WYZWWUQCROUPBQ-UHFFFAOYSA-N 1 2 338.437 1.290 50 5 EDBALO CNC(=O)C[NH+]1CCN(c2ncnc3cc4ccccc4cc32)CC1 ZINC000089386142 441544386 /nfs/dbraw/zinc/54/43/86/441544386.db2.gz XLEIKIVOYYDOHQ-UHFFFAOYSA-N 1 2 335.411 1.651 50 5 EDBALO O=[N+]([O-])c1cncc(Br)c1NC[C@@H]1C[NH+]2CCN1CC2 ZINC000170591234 442232952 /nfs/dbraw/zinc/23/29/52/442232952.db2.gz JYEDYMVRMQNKAW-SECBINFHSA-N 1 2 342.197 1.164 50 5 EDBALO O=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000019782495 202020567 /nfs/dbraw/zinc/02/05/67/202020567.db2.gz WIFDRYNKKZFEAH-UHFFFAOYSA-N 1 2 326.356 1.948 50 5 EDBALO C[C@@H](c1ccccc1F)[NH+]1CCN(c2ncc([N+](=O)[O-])c(N)n2)CC1 ZINC000071904589 203144673 /nfs/dbraw/zinc/14/46/73/203144673.db2.gz ZNDZAYFETSJCKE-NSHDSACASA-N 1 2 346.366 1.989 50 5 EDBALO O=C(NCCc1c[nH+]c[nH]1)[C@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1 ZINC000009421538 441105744 /nfs/dbraw/zinc/10/57/44/441105744.db2.gz QQQJPVKZXQIHQK-LBPRGKRZSA-N 1 2 344.375 1.288 50 5 EDBALO O=C(NCCc1c[nH]c[nH+]1)[C@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1 ZINC000009421538 441105745 /nfs/dbraw/zinc/10/57/45/441105745.db2.gz QQQJPVKZXQIHQK-LBPRGKRZSA-N 1 2 344.375 1.288 50 5 EDBALO Cc1cc(NC[C@@H](O)C[NH+]2CCOCC2)c(Cl)cc1[N+](=O)[O-] ZINC000095428393 441925370 /nfs/dbraw/zinc/92/53/70/441925370.db2.gz QGTQNCBNELDUDY-LLVKDONJSA-N 1 2 329.784 1.662 50 5 EDBALO COc1ccccc1C[NH+]1CCN(C(=O)c2n[nH]cc2[N+](=O)[O-])CC1 ZINC000132759734 442400044 /nfs/dbraw/zinc/40/00/44/442400044.db2.gz UWJUZOKVLUSBTG-UHFFFAOYSA-N 1 2 345.359 1.285 50 5 EDBALO O=C(c1ccccn1)N1CC[NH+](CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000194155901 201148252 /nfs/dbraw/zinc/14/82/52/201148252.db2.gz FENTWHKVZCBMCN-UHFFFAOYSA-N 1 2 340.383 1.990 50 5 EDBALO CC[NH+]1CCN(S(=O)(=O)c2cc(C)c(C)c([N+](=O)[O-])c2)CC1 ZINC000032602274 441561659 /nfs/dbraw/zinc/56/16/59/441561659.db2.gz MKZGOMZNMCKEFB-UHFFFAOYSA-N 1 2 327.406 1.538 50 5 EDBALO CC(C)[C@@H](CNC(=O)c1cccc([N+](=O)[O-])c1N)[NH+]1CCOCC1 ZINC000178156324 442412077 /nfs/dbraw/zinc/41/20/77/442412077.db2.gz KHFLRRVFOLIQFR-CQSZACIVSA-N 1 2 336.392 1.264 50 5 EDBALO CS(=O)(=O)CC[NH+]1CCC(Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000068766778 215332929 /nfs/dbraw/zinc/33/29/29/215332929.db2.gz HPVHFWSKAXFSFJ-UHFFFAOYSA-N 1 2 327.406 1.516 50 5 EDBALO O=C([C@@H]1CCCO1)N1CC[NH+](CCOc2cccc([N+](=O)[O-])c2)CC1 ZINC000036394285 202325036 /nfs/dbraw/zinc/32/50/36/202325036.db2.gz SCTPLDHKKUSFDW-INIZCTEOSA-N 1 2 349.387 1.297 50 5 EDBALO C[NH+]1CCN(C(=O)c2cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c2)CC1 ZINC000019943535 277096740 /nfs/dbraw/zinc/09/67/40/277096740.db2.gz PCMOJNSXNJUZIW-UHFFFAOYSA-N 1 2 328.712 1.544 50 5 EDBALO COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NCCCn1cc[nH+]c1 ZINC000002161634 440856954 /nfs/dbraw/zinc/85/69/54/440856954.db2.gz MYVOMTWQWVVHBR-UHFFFAOYSA-N 1 2 334.332 1.629 50 5 EDBALO CN(C)c1cc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc[nH+]1 ZINC000046627947 441116476 /nfs/dbraw/zinc/11/64/76/441116476.db2.gz NMISASURKAXUFF-UHFFFAOYSA-N 1 2 336.373 1.534 50 5 EDBALO NC(=O)c1ccc(N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000008177735 441085282 /nfs/dbraw/zinc/08/52/82/441085282.db2.gz UXRWOUVOPYPOLG-UHFFFAOYSA-N 1 2 327.344 1.415 50 5 EDBALO O=C([C@H]1CCCC[N@H+]1Cc1ccccc1[N+](=O)[O-])N1CCOCC1 ZINC000066893775 441580072 /nfs/dbraw/zinc/58/00/72/441580072.db2.gz GNQNTBSESZUMOP-MRXNPFEDSA-N 1 2 333.388 1.808 50 5 EDBALO O=C([C@H]1CCCC[N@@H+]1Cc1ccccc1[N+](=O)[O-])N1CCOCC1 ZINC000066893775 441580078 /nfs/dbraw/zinc/58/00/78/441580078.db2.gz GNQNTBSESZUMOP-MRXNPFEDSA-N 1 2 333.388 1.808 50 5 EDBALO COc1ccc(S(=O)(=O)N[C@H](C)c2[nH+]ccn2C)c([N+](=O)[O-])c1 ZINC000595382947 450098259 /nfs/dbraw/zinc/09/82/59/450098259.db2.gz MCJKVZGTGRETMW-SECBINFHSA-N 1 2 340.361 1.376 50 5 EDBALO Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CC[NH+](C(C)C)CC1 ZINC000032808851 202235214 /nfs/dbraw/zinc/23/52/14/202235214.db2.gz OSOCEMIWHLZVAU-UHFFFAOYSA-N 1 2 327.406 1.618 50 5 EDBALO O=[N+]([O-])c1ccc(N2CCOCC2)cc1NCC[NH+]1CCOCC1 ZINC000019842840 441261399 /nfs/dbraw/zinc/26/13/99/441261399.db2.gz XKTVAJXIGIYLQY-UHFFFAOYSA-N 1 2 336.392 1.176 50 5 EDBALO C[S@@](=O)CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000076023432 441579306 /nfs/dbraw/zinc/57/93/06/441579306.db2.gz XMGKRQOIMVPAPH-NRFANRHFSA-N 1 2 331.825 1.749 50 5 EDBALO O=[N+]([O-])c1cnc(N2CCC[C@@H]2C[NH+]2CCOCC2)c(Cl)c1 ZINC000160409548 441879743 /nfs/dbraw/zinc/87/97/43/441879743.db2.gz IVHXHGQYZSYRRE-LLVKDONJSA-N 1 2 326.784 1.944 50 5 EDBALO CCNS(=O)(=O)[C@@H]1CC[N@H+](Cc2ccc(C)c([N+](=O)[O-])c2)C1 ZINC000097051751 442160954 /nfs/dbraw/zinc/16/09/54/442160954.db2.gz FPVWXXGWQCSUTM-CYBMUJFWSA-N 1 2 327.406 1.417 50 5 EDBALO CCNS(=O)(=O)[C@@H]1CC[N@@H+](Cc2ccc(C)c([N+](=O)[O-])c2)C1 ZINC000097051751 442160955 /nfs/dbraw/zinc/16/09/55/442160955.db2.gz FPVWXXGWQCSUTM-CYBMUJFWSA-N 1 2 327.406 1.417 50 5 EDBALO O=[N+]([O-])c1ccc(S(=O)(=O)NCc2cn3ccccc3[nH+]2)cc1 ZINC000006143690 440982999 /nfs/dbraw/zinc/98/29/99/440982999.db2.gz NAYPATAXPIFMCS-UHFFFAOYSA-N 1 2 332.341 1.721 50 5 EDBALO C[C@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCN(C(=O)c2c[nH]c(=O)[nH]2)CC1 ZINC000069737258 442022773 /nfs/dbraw/zinc/02/27/73/442022773.db2.gz SEBXGSQMMYKVFQ-LLVKDONJSA-N 1 2 345.359 1.130 50 5 EDBALO COc1cc[nH+]cc1NC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000067167000 215119086 /nfs/dbraw/zinc/11/90/86/215119086.db2.gz CTQATJXYIAUQSS-UHFFFAOYSA-N 1 2 340.299 1.831 50 5 EDBALO CCC[NH+]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2OC)CC1 ZINC000069350433 215384551 /nfs/dbraw/zinc/38/45/51/215384551.db2.gz HBALBSHVBUYYHY-UHFFFAOYSA-N 1 2 343.405 1.320 50 5 EDBALO Cc1nn(C)c(NCc2ccc(C[NH+]3CCOCC3)o2)c1[N+](=O)[O-] ZINC000170595667 442233537 /nfs/dbraw/zinc/23/35/37/442233537.db2.gz ZLXVRCPOWGQPJG-UHFFFAOYSA-N 1 2 335.364 1.674 50 5 EDBALO O=C1CC2(CN(c3c(Cl)cc([N+](=O)[O-])cc3Cl)C2)[NH2+]CCN1 ZINC000585136490 448706263 /nfs/dbraw/zinc/70/62/63/448706263.db2.gz IDHDEGZURSKEBD-UHFFFAOYSA-N 1 2 345.186 1.570 50 5 EDBALO Cc1ccc(C)c(S(=O)(=O)NCCCn2cc[nH+]c2)c1[N+](=O)[O-] ZINC000195579883 241030694 /nfs/dbraw/zinc/03/06/94/241030694.db2.gz HBIOYXWIVNOCBU-UHFFFAOYSA-N 1 2 338.389 1.777 50 5 EDBALO COCCOCC[NH+]1CCN(c2ncc([N+](=O)[O-])cc2Cl)CC1 ZINC000585090427 448674212 /nfs/dbraw/zinc/67/42/12/448674212.db2.gz MSXKNJMEDMGHSE-UHFFFAOYSA-N 1 2 344.799 1.428 50 5 EDBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1nc2c(cnn2C)c(=O)[nH]1 ZINC000054418112 214236999 /nfs/dbraw/zinc/23/69/99/214236999.db2.gz WHGSWNPCSZMQTA-SNVBAGLBSA-N 1 2 342.359 1.758 50 5 EDBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1nc2c(cnn2C)c(=O)[nH]1 ZINC000054418112 214237003 /nfs/dbraw/zinc/23/70/03/214237003.db2.gz WHGSWNPCSZMQTA-SNVBAGLBSA-N 1 2 342.359 1.758 50 5 EDBALO COC(=O)[C@@H]1C[C@@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[N@@H+]2CCC[C@H]12 ZINC000034929112 284169699 /nfs/dbraw/zinc/16/96/99/284169699.db2.gz INMSNIOAXIMXNT-CKUKBARFSA-N 1 2 331.328 1.400 50 5 EDBALO COC(=O)[C@@H]1C[C@@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[N@H+]2CCC[C@H]12 ZINC000034929112 284169702 /nfs/dbraw/zinc/16/97/02/284169702.db2.gz INMSNIOAXIMXNT-CKUKBARFSA-N 1 2 331.328 1.400 50 5 EDBALO Cc1cccc(N2CC[NH+](CCNC(=O)C3CCC3)CC2)c1[N+](=O)[O-] ZINC000225459056 443105223 /nfs/dbraw/zinc/10/52/23/443105223.db2.gz NXYHQVCKAXHYFL-UHFFFAOYSA-N 1 2 346.431 1.942 50 5 EDBALO CS(=O)(=O)CC[NH+]1CCC(Nc2ccc(F)cc2[N+](=O)[O-])CC1 ZINC000068766595 441848471 /nfs/dbraw/zinc/84/84/71/441848471.db2.gz QUQDBGHFZPOVLD-UHFFFAOYSA-N 1 2 345.396 1.655 50 5 EDBALO C[NH+](C)[C@H](CNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccco1 ZINC000010334660 211166350 /nfs/dbraw/zinc/16/63/50/211166350.db2.gz MYINIVJCLIEQCC-CYBMUJFWSA-N 1 2 339.373 1.769 50 5 EDBALO O=C(Cn1cnc([N+](=O)[O-])c1)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000026123690 441367361 /nfs/dbraw/zinc/36/73/61/441367361.db2.gz ZECPURCQJXUTQE-UHFFFAOYSA-N 1 2 347.350 1.275 50 5 EDBALO C[C@@H](C(=O)N1CCCC1)[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000057312707 286746853 /nfs/dbraw/zinc/74/68/53/286746853.db2.gz WXAMAJYNQFWKTN-AWEZNQCLSA-N 1 2 332.404 1.728 50 5 EDBALO O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000004700911 440924533 /nfs/dbraw/zinc/92/45/33/440924533.db2.gz DSKLLABMPRSCCP-UHFFFAOYSA-N 1 2 326.356 1.881 50 5 EDBALO Cn1cnc([N+](=O)[O-])c1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000057338383 441109579 /nfs/dbraw/zinc/10/95/79/441109579.db2.gz NARWRWSQFITVMR-UHFFFAOYSA-N 1 2 345.359 1.379 50 5 EDBALO O=C(c1ccncc1)N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000019774104 212063999 /nfs/dbraw/zinc/06/39/99/212063999.db2.gz BPICWXIHFSBYIZ-UHFFFAOYSA-N 1 2 326.356 1.948 50 5 EDBALO O=[N+]([O-])c1ccc(S(=O)(=O)CCN2CCn3c[nH+]cc3C2)cc1 ZINC000328595858 258042458 /nfs/dbraw/zinc/04/24/58/258042458.db2.gz HAXSAGRUFYUUME-UHFFFAOYSA-N 1 2 336.373 1.081 50 5 EDBALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccccc1[N+](=O)[O-] ZINC000011153265 441118840 /nfs/dbraw/zinc/11/88/40/441118840.db2.gz MSBKZARPPYRGDT-UHFFFAOYSA-N 1 2 342.355 1.756 50 5 EDBALO COc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC[N@H+]1CC=CCC1 ZINC000253419556 243950719 /nfs/dbraw/zinc/95/07/19/243950719.db2.gz PJJSBDQBOHGDSD-UHFFFAOYSA-N 1 2 341.389 1.144 50 5 EDBALO COc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC[N@@H+]1CC=CCC1 ZINC000253419556 243950726 /nfs/dbraw/zinc/95/07/26/243950726.db2.gz PJJSBDQBOHGDSD-UHFFFAOYSA-N 1 2 341.389 1.144 50 5 EDBALO CS[C@@H]1CC[N@H+](CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000296123575 258011503 /nfs/dbraw/zinc/01/15/03/258011503.db2.gz FRYUHZYLBSPXRT-GFCCVEGCSA-N 1 2 330.431 1.806 50 5 EDBALO CS[C@@H]1CC[N@@H+](CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000296123575 258011505 /nfs/dbraw/zinc/01/15/05/258011505.db2.gz FRYUHZYLBSPXRT-GFCCVEGCSA-N 1 2 330.431 1.806 50 5 EDBALO O=C(NCCn1cc[nH+]c1)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000043946879 440812670 /nfs/dbraw/zinc/81/26/70/440812670.db2.gz FACBUQUTPQQDBB-UHFFFAOYSA-N 1 2 343.387 1.824 50 5 EDBALO CCNC(=O)NC(=O)[C@@H](C)[N@H+](C)Cc1ccc(OC)c([N+](=O)[O-])c1 ZINC000069532800 441968105 /nfs/dbraw/zinc/96/81/05/441968105.db2.gz UJCIJUFTRSQFLA-SNVBAGLBSA-N 1 2 338.364 1.269 50 5 EDBALO CCNC(=O)NC(=O)[C@@H](C)[N@@H+](C)Cc1ccc(OC)c([N+](=O)[O-])c1 ZINC000069532800 441968109 /nfs/dbraw/zinc/96/81/09/441968109.db2.gz UJCIJUFTRSQFLA-SNVBAGLBSA-N 1 2 338.364 1.269 50 5 EDBALO Cc1cccc(NCCNc2nc3ccccn3c(=O)c2[N+](=O)[O-])[nH+]1 ZINC000069701942 442015530 /nfs/dbraw/zinc/01/55/30/442015530.db2.gz TYOHYCVFIUGRSH-UHFFFAOYSA-N 1 2 340.343 1.830 50 5 EDBALO C[N@@H+]1CCN(CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1(C)C ZINC000408516256 447669558 /nfs/dbraw/zinc/66/95/58/447669558.db2.gz MPDOFISJOXHQKT-UHFFFAOYSA-N 1 2 341.433 1.395 50 5 EDBALO C[N@H+]1CCN(CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1(C)C ZINC000408516256 447669560 /nfs/dbraw/zinc/66/95/60/447669560.db2.gz MPDOFISJOXHQKT-UHFFFAOYSA-N 1 2 341.433 1.395 50 5 EDBALO COC(=O)[C@@H]1C[C@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[N@@H+]2CCC[C@@H]12 ZINC000014944570 441191203 /nfs/dbraw/zinc/19/12/03/441191203.db2.gz INMSNIOAXIMXNT-HICWGWBUSA-N 1 2 331.328 1.400 50 5 EDBALO COC(=O)[C@@H]1C[C@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[N@H+]2CCC[C@@H]12 ZINC000014944570 441191206 /nfs/dbraw/zinc/19/12/06/441191206.db2.gz INMSNIOAXIMXNT-HICWGWBUSA-N 1 2 331.328 1.400 50 5 EDBALO Cc1c(F)cc(S(=O)(=O)N(C)Cc2[nH+]ccn2C)cc1[N+](=O)[O-] ZINC000097097006 442167330 /nfs/dbraw/zinc/16/73/30/442167330.db2.gz KIABUUWYRMDQRN-UHFFFAOYSA-N 1 2 342.352 1.597 50 5 EDBALO O=[N+]([O-])c1cnn(CC[N@@H+]2CCO[C@@]3(CCc4ccccc43)C2)c1 ZINC000170052761 486168750 /nfs/dbraw/zinc/16/87/50/486168750.db2.gz ZTKUEMWQNGIWBW-KRWDZBQOSA-N 1 2 328.372 1.965 50 5 EDBALO O=[N+]([O-])c1cnn(CC[N@H+]2CCO[C@@]3(CCc4ccccc43)C2)c1 ZINC000170052761 486168756 /nfs/dbraw/zinc/16/87/56/486168756.db2.gz ZTKUEMWQNGIWBW-KRWDZBQOSA-N 1 2 328.372 1.965 50 5 EDBALO CC(C)[C@@H](NC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1[nH]cc[nH+]1 ZINC000225837949 242056732 /nfs/dbraw/zinc/05/67/32/242056732.db2.gz GUAUOHJMAIWGJY-GFCCVEGCSA-N 1 2 331.332 1.770 50 5 EDBALO C[C@]1(C(N)=O)CCCC[N@@H+]1Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000096014174 441981649 /nfs/dbraw/zinc/98/16/49/441981649.db2.gz XIRQKMCCXKTABM-MRXNPFEDSA-N 1 2 335.360 1.691 50 5 EDBALO C[C@]1(C(N)=O)CCCC[N@H+]1Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000096014174 441981654 /nfs/dbraw/zinc/98/16/54/441981654.db2.gz XIRQKMCCXKTABM-MRXNPFEDSA-N 1 2 335.360 1.691 50 5 EDBALO CCc1nn(C)c(NCc2ccc[nH+]c2N2CCOCC2)c1[N+](=O)[O-] ZINC000092828243 218173406 /nfs/dbraw/zinc/17/34/06/218173406.db2.gz QDCVTCSABARVKC-UHFFFAOYSA-N 1 2 346.391 1.734 50 5 EDBALO NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2[N@@H+]1CC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000242038552 443210114 /nfs/dbraw/zinc/21/01/14/443210114.db2.gz VMBHBANHSUWHLA-DFBGVHRSSA-N 1 2 346.387 1.652 50 5 EDBALO NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2[N@H+]1CC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000242038552 443210117 /nfs/dbraw/zinc/21/01/17/443210117.db2.gz VMBHBANHSUWHLA-DFBGVHRSSA-N 1 2 346.387 1.652 50 5 EDBALO O=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH+](CCc2ccccn2)CC1 ZINC000019901993 212081217 /nfs/dbraw/zinc/08/12/17/212081217.db2.gz CSULHLFKADIICN-UHFFFAOYSA-N 1 2 340.383 1.990 50 5 EDBALO O=[N+]([O-])c1cc2c(cc1C[NH+]1CCN(c3ncccn3)CC1)OCO2 ZINC000022591352 275033972 /nfs/dbraw/zinc/03/39/72/275033972.db2.gz MSVAWEDXLALARA-UHFFFAOYSA-N 1 2 343.343 1.436 50 5 EDBALO O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCC[C@@H]1C[NH+]1CCOCC1 ZINC000076066806 441593146 /nfs/dbraw/zinc/59/31/46/441593146.db2.gz UIPADJHCLXJGKG-MRXNPFEDSA-N 1 2 333.388 1.461 50 5 EDBALO O=C(Nc1ccc([N+](=O)[O-])cc1)NC1CC[NH+]([C@H]2CCOC2=O)CC1 ZINC000095996711 441974805 /nfs/dbraw/zinc/97/48/05/441974805.db2.gz XNSWITGZPHSWRE-AWEZNQCLSA-N 1 2 348.359 1.496 50 5 EDBALO CCOC(=O)[C@@H]1C[C@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[N@@H+]2CCC[C@@H]12 ZINC000015022877 441193281 /nfs/dbraw/zinc/19/32/81/441193281.db2.gz NHOQVTSGODSKOH-WHCBVINPSA-N 1 2 345.355 1.790 50 5 EDBALO CCOC(=O)[C@@H]1C[C@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[N@H+]2CCC[C@@H]12 ZINC000015022877 441193284 /nfs/dbraw/zinc/19/32/84/441193284.db2.gz NHOQVTSGODSKOH-WHCBVINPSA-N 1 2 345.355 1.790 50 5 EDBALO CCN(C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])nc2)CC1)C1CC1 ZINC000040513749 441626299 /nfs/dbraw/zinc/62/62/99/441626299.db2.gz OIGOORGYBLDWOH-UHFFFAOYSA-N 1 2 333.392 1.123 50 5 EDBALO COCCC[N@H+](Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000069663721 442005786 /nfs/dbraw/zinc/00/57/86/442005786.db2.gz GCKNQGDCWKQSCH-OAHLLOKOSA-N 1 2 342.417 1.620 50 5 EDBALO COCCC[N@@H+](Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000069663721 442005792 /nfs/dbraw/zinc/00/57/92/442005792.db2.gz GCKNQGDCWKQSCH-OAHLLOKOSA-N 1 2 342.417 1.620 50 5 EDBALO O=C(Cn1cc([N+](=O)[O-])cn1)Nc1cccc(C[NH+]2CCOCC2)c1 ZINC000020602155 212152345 /nfs/dbraw/zinc/15/23/45/212152345.db2.gz XVGKRKVPXOZJGO-UHFFFAOYSA-N 1 2 345.359 1.262 50 5 EDBALO CCOC(=O)C[N@@H+]1CCCN(c2cccc(F)c2[N+](=O)[O-])CC1 ZINC000081004567 441219767 /nfs/dbraw/zinc/21/97/67/441219767.db2.gz JFCFGRJEMGSRDE-UHFFFAOYSA-N 1 2 325.340 1.809 50 5 EDBALO CCOC(=O)C[N@H+]1CCCN(c2cccc(F)c2[N+](=O)[O-])CC1 ZINC000081004567 441219768 /nfs/dbraw/zinc/21/97/68/441219768.db2.gz JFCFGRJEMGSRDE-UHFFFAOYSA-N 1 2 325.340 1.809 50 5 EDBALO COC(=O)[C@@H]1C[C@H](Oc2ccc(Br)cc2[N+](=O)[O-])C[NH2+]1 ZINC000042783160 441787528 /nfs/dbraw/zinc/78/75/28/441787528.db2.gz GHSFTHKMRDWNNK-IUCAKERBSA-N 1 2 345.149 1.640 50 5 EDBALO CS(=O)(=O)N[C@@H]1CCC[N@H+](Cc2ccc([N+](=O)[O-])c(Cl)c2)C1 ZINC000189665896 442991655 /nfs/dbraw/zinc/99/16/55/442991655.db2.gz PTYFUKZEWZONRL-LLVKDONJSA-N 1 2 347.824 1.762 50 5 EDBALO CS(=O)(=O)N[C@@H]1CCC[N@@H+](Cc2ccc([N+](=O)[O-])c(Cl)c2)C1 ZINC000189665896 442991658 /nfs/dbraw/zinc/99/16/58/442991658.db2.gz PTYFUKZEWZONRL-LLVKDONJSA-N 1 2 347.824 1.762 50 5 EDBALO Nc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1CCCN(c2cccc[nH+]2)C1 ZINC000195577236 443033619 /nfs/dbraw/zinc/03/36/19/443033619.db2.gz YQGZWTFBCILPNP-GFCCVEGCSA-N 1 2 341.371 1.971 50 5 EDBALO CS(=O)(=O)c1ccc(NCCNc2cccc[nH+]2)c([N+](=O)[O-])c1 ZINC000012522608 211397393 /nfs/dbraw/zinc/39/73/93/211397393.db2.gz SZZYDSJOVRYWSJ-UHFFFAOYSA-N 1 2 336.373 1.917 50 5 EDBALO Cn1cc[nH+]c1CN1CCN(c2cc(CO)ccc2[N+](=O)[O-])CC1 ZINC000097046791 279373802 /nfs/dbraw/zinc/37/38/02/279373802.db2.gz AKLKPMUWERZJHW-UHFFFAOYSA-N 1 2 331.376 1.143 50 5 EDBALO O=C(C[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCCCC1 ZINC000057315411 295506742 /nfs/dbraw/zinc/50/67/42/295506742.db2.gz AIVDNHASZDUGFK-UHFFFAOYSA-N 1 2 332.404 1.729 50 5 EDBALO O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000025514986 441347890 /nfs/dbraw/zinc/34/78/90/441347890.db2.gz CCWYGDLYKDQRJH-UHFFFAOYSA-N 1 2 348.403 1.257 50 5 EDBALO Cc1ncc(C[NH+]2CCN(c3c([N+](=O)[O-])c(C)nn3C)CC2)s1 ZINC000114709495 441676844 /nfs/dbraw/zinc/67/68/44/441676844.db2.gz QWVASRNMFNAQAW-UHFFFAOYSA-N 1 2 336.421 1.724 50 5 EDBALO O=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000018221747 441250332 /nfs/dbraw/zinc/25/03/32/441250332.db2.gz BQTMTUXJUCCSIM-UHFFFAOYSA-N 1 2 342.355 1.717 50 5 EDBALO Cc1cccc([N+](=O)[O-])c1NC(=O)C[NH+]1CCC2(CC1)OCCO2 ZINC000028077007 441426261 /nfs/dbraw/zinc/42/62/61/441426261.db2.gz IXDVXSRNZGAZEV-UHFFFAOYSA-N 1 2 335.360 1.681 50 5 EDBALO CCCc1n[nH]c(C(=O)NCc2ccc[nH+]c2N(C)C)c1[N+](=O)[O-] ZINC000069590238 441982920 /nfs/dbraw/zinc/98/29/20/441982920.db2.gz VAFBEOPEAFZAJB-UHFFFAOYSA-N 1 2 332.364 1.661 50 5 EDBALO CCn1nc(C)c([N+](=O)[O-])c1N1CCN(C2=[NH+]C[C@@H](C)S2)CC1 ZINC000192626150 442669678 /nfs/dbraw/zinc/66/96/78/442669678.db2.gz MDHFJYTZTKGJTN-SNVBAGLBSA-N 1 2 338.437 1.733 50 5 EDBALO CS[C@H]1CC[N@H+](CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000296123588 258011026 /nfs/dbraw/zinc/01/10/26/258011026.db2.gz FRYUHZYLBSPXRT-LBPRGKRZSA-N 1 2 330.431 1.806 50 5 EDBALO CS[C@H]1CC[N@@H+](CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000296123588 258011027 /nfs/dbraw/zinc/01/10/27/258011027.db2.gz FRYUHZYLBSPXRT-LBPRGKRZSA-N 1 2 330.431 1.806 50 5 EDBALO CC[NH+]1CCN([C@@H](C)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000071235553 441143555 /nfs/dbraw/zinc/14/35/55/441143555.db2.gz WFTCKRYJSZJERN-ZDUSSCGKSA-N 1 2 341.433 1.395 50 5 EDBALO CCNS(=O)(=O)[C@@H]1CC[N@H+](C/C=C/c2ccccc2[N+](=O)[O-])C1 ZINC000097051792 442160833 /nfs/dbraw/zinc/16/08/33/442160833.db2.gz QPMPMYVLMRRBSB-HZRUHFOJSA-N 1 2 339.417 1.622 50 5 EDBALO CCNS(=O)(=O)[C@@H]1CC[N@@H+](C/C=C/c2ccccc2[N+](=O)[O-])C1 ZINC000097051792 442160835 /nfs/dbraw/zinc/16/08/35/442160835.db2.gz QPMPMYVLMRRBSB-HZRUHFOJSA-N 1 2 339.417 1.622 50 5 EDBALO C[C@@H]1C[C@H](N(C)c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])CC[N@@H+]1C ZINC000097083882 442164017 /nfs/dbraw/zinc/16/40/17/442164017.db2.gz CPCHCUDHAONKSI-NXEZZACHSA-N 1 2 347.462 1.979 50 5 EDBALO C[C@@H]1C[C@H](N(C)c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])CC[N@H+]1C ZINC000097083882 442164020 /nfs/dbraw/zinc/16/40/20/442164020.db2.gz CPCHCUDHAONKSI-NXEZZACHSA-N 1 2 347.462 1.979 50 5 EDBALO CC[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000035585740 213040658 /nfs/dbraw/zinc/04/06/58/213040658.db2.gz MEIRPQLETVYUOK-LBPRGKRZSA-N 1 2 327.406 1.700 50 5 EDBALO CCc1cc(NCC(C)(CO)CO)nc(-c2ccc([N+](=O)[O-])cc2)[nH+]1 ZINC000408518651 250300577 /nfs/dbraw/zinc/30/05/77/250300577.db2.gz SHVCHHIQCZSSKP-UHFFFAOYSA-N 1 2 346.387 1.439 50 5 EDBALO COc1cc([N+](=O)[O-])ccc1NC(=S)NN1CC[NH+](C)CC1 ZINC000005041918 210373489 /nfs/dbraw/zinc/37/34/89/210373489.db2.gz RZVCKOSRJGEZMQ-UHFFFAOYSA-N 1 2 325.394 1.052 50 5 EDBALO O=C(Cc1ccccc1)N1CC[NH+](CCn2ccc([N+](=O)[O-])n2)CC1 ZINC000176209511 442191892 /nfs/dbraw/zinc/19/18/92/442191892.db2.gz RQKUQPXIULMZFJ-UHFFFAOYSA-N 1 2 343.387 1.178 50 5 EDBALO Cc1cc(NC(=O)C[N@H+](C)CCOc2cccc([N+](=O)[O-])c2)no1 ZINC000046057209 441077472 /nfs/dbraw/zinc/07/74/72/441077472.db2.gz FWVRDNVPAXUKCG-UHFFFAOYSA-N 1 2 334.332 1.841 50 5 EDBALO Cc1cc(NC(=O)C[N@@H+](C)CCOc2cccc([N+](=O)[O-])c2)no1 ZINC000046057209 441077477 /nfs/dbraw/zinc/07/74/77/441077477.db2.gz FWVRDNVPAXUKCG-UHFFFAOYSA-N 1 2 334.332 1.841 50 5 EDBALO Cc1cc([N+](=O)[O-])ccc1C(=O)N1CCC[C@@H]1C[NH+]1CCOCC1 ZINC000076066618 441592636 /nfs/dbraw/zinc/59/26/36/441592636.db2.gz CZBRSNFBVVLJSA-OAHLLOKOSA-N 1 2 333.388 1.840 50 5 EDBALO CCNS(=O)(=O)[C@H]1CC[N@H+](Cc2ccc(C)c([N+](=O)[O-])c2)C1 ZINC000097051756 442161361 /nfs/dbraw/zinc/16/13/61/442161361.db2.gz FPVWXXGWQCSUTM-ZDUSSCGKSA-N 1 2 327.406 1.417 50 5 EDBALO CCNS(=O)(=O)[C@H]1CC[N@@H+](Cc2ccc(C)c([N+](=O)[O-])c2)C1 ZINC000097051756 442161366 /nfs/dbraw/zinc/16/13/66/442161366.db2.gz FPVWXXGWQCSUTM-ZDUSSCGKSA-N 1 2 327.406 1.417 50 5 EDBALO CC(C)[C@H](CNC(=O)c1cccc([N+](=O)[O-])c1N)[NH+]1CCOCC1 ZINC000178156344 529011136 /nfs/dbraw/zinc/01/11/36/529011136.db2.gz KHFLRRVFOLIQFR-AWEZNQCLSA-N 1 2 336.392 1.264 50 5 EDBALO Nc1ccc(C(=O)N2CC[NH+](Cc3ccco3)CC2)cc1[N+](=O)[O-] ZINC000057770061 441134304 /nfs/dbraw/zinc/13/43/04/441134304.db2.gz DTMNKWFJWLYNHC-UHFFFAOYSA-N 1 2 330.344 1.728 50 5 EDBALO O=C(c1cc([N+](=O)[O-])c[nH]c1=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000016493655 441226654 /nfs/dbraw/zinc/22/66/54/441226654.db2.gz HDLWXVDXFFLLNG-UHFFFAOYSA-N 1 2 342.355 1.241 50 5 EDBALO O=C(Cc1ccc([N+](=O)[O-])cc1Br)NCc1[nH]cc[nH+]1 ZINC000084351027 441394178 /nfs/dbraw/zinc/39/41/78/441394178.db2.gz HLFIJRSQTVNKFQ-UHFFFAOYSA-N 1 2 339.149 1.939 50 5 EDBALO CC(C)NC(=O)C[NH+]1CCN(c2cc(Cl)ccc2[N+](=O)[O-])CC1 ZINC000225387354 443099975 /nfs/dbraw/zinc/09/99/75/443099975.db2.gz NOMYZXICFJSBSI-UHFFFAOYSA-N 1 2 340.811 1.895 50 5 EDBALO Cc1c(C[NH+]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cnn1C ZINC000020028669 202028564 /nfs/dbraw/zinc/02/85/64/202028564.db2.gz ZZEDEOMZPPDJMR-UHFFFAOYSA-N 1 2 343.387 1.595 50 5 EDBALO C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])[N@@H+]1CCC[C@H](n2cncn2)C1 ZINC000069535787 203016359 /nfs/dbraw/zinc/01/63/59/203016359.db2.gz WQFXGVRVPTUMDY-OLZOCXBDSA-N 1 2 344.375 1.850 50 5 EDBALO C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])[N@H+]1CCC[C@H](n2cncn2)C1 ZINC000069535787 203016362 /nfs/dbraw/zinc/01/63/62/203016362.db2.gz WQFXGVRVPTUMDY-OLZOCXBDSA-N 1 2 344.375 1.850 50 5 EDBALO NC(=O)C[N@@H+]1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000054389044 295046367 /nfs/dbraw/zinc/04/63/67/295046367.db2.gz HDPOHYYTZCIXQW-UHFFFAOYSA-N 1 2 346.309 1.611 50 5 EDBALO NC(=O)C[N@H+]1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000054389044 295046371 /nfs/dbraw/zinc/04/63/71/295046371.db2.gz HDPOHYYTZCIXQW-UHFFFAOYSA-N 1 2 346.309 1.611 50 5 EDBALO C[NH+](C)[C@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccco1 ZINC000010334668 441113056 /nfs/dbraw/zinc/11/30/56/441113056.db2.gz IANAAPXDYWXJDD-GFCCVEGCSA-N 1 2 339.373 1.769 50 5 EDBALO C[C@H](C(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1)n1cc[nH+]c1 ZINC000048354977 441297727 /nfs/dbraw/zinc/29/77/27/441297727.db2.gz KJKWESLSXSERCC-GFCCVEGCSA-N 1 2 330.348 1.096 50 5 EDBALO O=C(NCCn1cc[nH+]c1)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000065401470 441425235 /nfs/dbraw/zinc/42/52/35/441425235.db2.gz KRTDNFXTRHNGOZ-UHFFFAOYSA-N 1 2 326.316 1.407 50 5 EDBALO Cn1cc(C[N@H+](C)[C@@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)cn1 ZINC000067375137 441633410 /nfs/dbraw/zinc/63/34/10/441633410.db2.gz XCXFCVYUDNBAIB-OAHLLOKOSA-N 1 2 329.360 1.566 50 5 EDBALO Cn1cc(C[N@@H+](C)[C@@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)cn1 ZINC000067375137 441633415 /nfs/dbraw/zinc/63/34/15/441633415.db2.gz XCXFCVYUDNBAIB-OAHLLOKOSA-N 1 2 329.360 1.566 50 5 EDBALO CS(=O)(=O)NC[C@H]1CCCC[N@@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000069420779 441932567 /nfs/dbraw/zinc/93/25/67/441932567.db2.gz MWGCCTBOAXQPHF-CYBMUJFWSA-N 1 2 327.406 1.499 50 5 EDBALO CS(=O)(=O)NC[C@H]1CCCC[N@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000069420779 441932570 /nfs/dbraw/zinc/93/25/70/441932570.db2.gz MWGCCTBOAXQPHF-CYBMUJFWSA-N 1 2 327.406 1.499 50 5 EDBALO CN(CC[NH+]1CCOCC1)c1ncc(Br)cc1[N+](=O)[O-] ZINC000095966489 441963120 /nfs/dbraw/zinc/96/31/20/441963120.db2.gz ZLNVYQRAENQCCG-UHFFFAOYSA-N 1 2 345.197 1.521 50 5 EDBALO COCCC[N@H+](Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1 ZINC000069663725 203033817 /nfs/dbraw/zinc/03/38/17/203033817.db2.gz GCKNQGDCWKQSCH-HNNXBMFYSA-N 1 2 342.417 1.620 50 5 EDBALO COCCC[N@@H+](Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1 ZINC000069663725 203033821 /nfs/dbraw/zinc/03/38/21/203033821.db2.gz GCKNQGDCWKQSCH-HNNXBMFYSA-N 1 2 342.417 1.620 50 5 EDBALO O=C(NC[C@@H]([C@@H]1CCOC1)[NH+]1CCOCC1)c1cccc([N+](=O)[O-])c1 ZINC000047635647 441212953 /nfs/dbraw/zinc/21/29/53/441212953.db2.gz GZLZJZRMPLZJGM-ZBFHGGJFSA-N 1 2 349.387 1.062 50 5 EDBALO CCn1ccnc(N2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)c1=O ZINC000095983780 441969809 /nfs/dbraw/zinc/96/98/09/441969809.db2.gz YSHIFTOZQMDJQQ-UHFFFAOYSA-N 1 2 343.387 1.494 50 5 EDBALO CCNS(=O)(=O)[C@H]1CC[N@H+](C/C=C\c2ccccc2[N+](=O)[O-])C1 ZINC000221756543 443072483 /nfs/dbraw/zinc/07/24/83/443072483.db2.gz QPMPMYVLMRRBSB-VSKVDJIOSA-N 1 2 339.417 1.622 50 5 EDBALO CCNS(=O)(=O)[C@H]1CC[N@@H+](C/C=C\c2ccccc2[N+](=O)[O-])C1 ZINC000221756543 443072487 /nfs/dbraw/zinc/07/24/87/443072487.db2.gz QPMPMYVLMRRBSB-VSKVDJIOSA-N 1 2 339.417 1.622 50 5 EDBALO Cc1c(C[NH+]2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cnn1C ZINC000020028672 202028546 /nfs/dbraw/zinc/02/85/46/202028546.db2.gz UOCADDHIHMOHEZ-UHFFFAOYSA-N 1 2 343.387 1.595 50 5 EDBALO O=C([C@H]1CCCO1)N1CC[NH+](CCOc2cccc([N+](=O)[O-])c2)CC1 ZINC000036394286 202325021 /nfs/dbraw/zinc/32/50/21/202325021.db2.gz SCTPLDHKKUSFDW-MRXNPFEDSA-N 1 2 349.387 1.297 50 5 EDBALO O=C(NCCc1c[nH+]c[nH]1)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1 ZINC000009421539 441105146 /nfs/dbraw/zinc/10/51/46/441105146.db2.gz QQQJPVKZXQIHQK-GFCCVEGCSA-N 1 2 344.375 1.288 50 5 EDBALO O=C(NCCc1c[nH]c[nH+]1)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1 ZINC000009421539 441105149 /nfs/dbraw/zinc/10/51/49/441105149.db2.gz QQQJPVKZXQIHQK-GFCCVEGCSA-N 1 2 344.375 1.288 50 5 EDBALO Cc1ccc(S(=O)(=O)N2CC[N@@H+]3CCCC[C@H]3C2)cc1[N+](=O)[O-] ZINC000242167626 443209815 /nfs/dbraw/zinc/20/98/15/443209815.db2.gz WYCDMBZQOYLYRN-ZDUSSCGKSA-N 1 2 339.417 1.762 50 5 EDBALO Cc1ccc(S(=O)(=O)N2CC[N@H+]3CCCC[C@H]3C2)cc1[N+](=O)[O-] ZINC000242167626 443209820 /nfs/dbraw/zinc/20/98/20/443209820.db2.gz WYCDMBZQOYLYRN-ZDUSSCGKSA-N 1 2 339.417 1.762 50 5 EDBALO O=C1CN(c2ccc(Nc3c(F)cc([N+](=O)[O-])cc3F)c[nH+]2)CCN1 ZINC000301758467 444189359 /nfs/dbraw/zinc/18/93/59/444189359.db2.gz ALOJRTMJLWALOP-UHFFFAOYSA-N 1 2 349.297 1.948 50 5 EDBALO Cn1cccc1C[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000019790220 202020436 /nfs/dbraw/zinc/02/04/36/202020436.db2.gz GSTXZBGLJXMHDE-UHFFFAOYSA-N 1 2 328.372 1.891 50 5 EDBALO COC(=O)C1CC[NH+](Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1 ZINC000016685023 441230292 /nfs/dbraw/zinc/23/02/92/441230292.db2.gz SJHSMYXGUBAODB-UHFFFAOYSA-N 1 2 336.344 1.846 50 5 EDBALO CC(C)OCC[NH+]1CCN(C(=O)c2cc(F)ccc2[N+](=O)[O-])CC1 ZINC000074391210 203287217 /nfs/dbraw/zinc/28/72/17/203287217.db2.gz NILFJYDMABTAHW-UHFFFAOYSA-N 1 2 339.367 1.917 50 5 EDBALO Cc1ccc(C[N@@H+]2CCC[C@@H](NS(C)(=O)=O)C2)cc1[N+](=O)[O-] ZINC000095982601 203785069 /nfs/dbraw/zinc/78/50/69/203785069.db2.gz INFXSIXUTIRGII-CYBMUJFWSA-N 1 2 327.406 1.417 50 5 EDBALO Cc1ccc(C[N@H+]2CCC[C@@H](NS(C)(=O)=O)C2)cc1[N+](=O)[O-] ZINC000095982601 203785073 /nfs/dbraw/zinc/78/50/73/203785073.db2.gz INFXSIXUTIRGII-CYBMUJFWSA-N 1 2 327.406 1.417 50 5 EDBALO CC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1c(F)cccc1[N+](=O)[O-] ZINC000097102322 285260985 /nfs/dbraw/zinc/26/09/85/285260985.db2.gz OETBYIKNZMKURT-SNVBAGLBSA-N 1 2 331.369 1.497 50 5 EDBALO CC[N@H+]1CCC[C@@H]1CNS(=O)(=O)c1c(F)cccc1[N+](=O)[O-] ZINC000097102322 285260987 /nfs/dbraw/zinc/26/09/87/285260987.db2.gz OETBYIKNZMKURT-SNVBAGLBSA-N 1 2 331.369 1.497 50 5 EDBALO O=[N+]([O-])c1cc(Cl)cnc1N1CCC[C@@H]1C[NH+]1CCOCC1 ZINC000160411869 441879109 /nfs/dbraw/zinc/87/91/09/441879109.db2.gz BPYGHWHFAXCFKC-GFCCVEGCSA-N 1 2 326.784 1.944 50 5 EDBALO O=C(C[N@@H+]1CCCC[C@H]1C1OCCO1)Nc1ccc([N+](=O)[O-])cc1 ZINC000069590180 203023791 /nfs/dbraw/zinc/02/37/91/203023791.db2.gz YMMURNBKNREOPB-AWEZNQCLSA-N 1 2 335.360 1.761 50 5 EDBALO O=C(C[N@H+]1CCCC[C@H]1C1OCCO1)Nc1ccc([N+](=O)[O-])cc1 ZINC000069590180 203023795 /nfs/dbraw/zinc/02/37/95/203023795.db2.gz YMMURNBKNREOPB-AWEZNQCLSA-N 1 2 335.360 1.761 50 5 EDBALO Cc1cc(S(=O)(=O)NCC[N@H+]2CC=CCC2)ccc1[N+](=O)[O-] ZINC000253419533 243949989 /nfs/dbraw/zinc/94/99/89/243949989.db2.gz OOFDYPKYVUGDDQ-UHFFFAOYSA-N 1 2 325.390 1.443 50 5 EDBALO Cc1cc(S(=O)(=O)NCC[N@@H+]2CC=CCC2)ccc1[N+](=O)[O-] ZINC000253419533 243949997 /nfs/dbraw/zinc/94/99/97/243949997.db2.gz OOFDYPKYVUGDDQ-UHFFFAOYSA-N 1 2 325.390 1.443 50 5 EDBALO O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(c2cccc[nH+]2)CC1 ZINC000018220282 441249890 /nfs/dbraw/zinc/24/98/90/441249890.db2.gz OFSQHEFJXGMQEA-UHFFFAOYSA-N 1 2 326.356 1.881 50 5 EDBALO C[C@H]1C[C@@H](N(C)c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])CC[N@@H+]1C ZINC000097083885 442164370 /nfs/dbraw/zinc/16/43/70/442164370.db2.gz CPCHCUDHAONKSI-UWVGGRQHSA-N 1 2 347.462 1.979 50 5 EDBALO C[C@H]1C[C@@H](N(C)c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])CC[N@H+]1C ZINC000097083885 442164373 /nfs/dbraw/zinc/16/43/73/442164373.db2.gz CPCHCUDHAONKSI-UWVGGRQHSA-N 1 2 347.462 1.979 50 5 EDBALO C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])[NH+]1CCC(C(=O)N(C)C)CC1 ZINC000032665150 202229799 /nfs/dbraw/zinc/22/97/99/202229799.db2.gz DICCAYNNDXNIDZ-GFCCVEGCSA-N 1 2 348.403 1.722 50 5 EDBALO Cc1ccc(S(=O)(=O)N2CC[N@@H+]3CCCC[C@@H]3C2)cc1[N+](=O)[O-] ZINC000032927700 202243179 /nfs/dbraw/zinc/24/31/79/202243179.db2.gz WYCDMBZQOYLYRN-CYBMUJFWSA-N 1 2 339.417 1.762 50 5 EDBALO Cc1ccc(S(=O)(=O)N2CC[N@H+]3CCCC[C@@H]3C2)cc1[N+](=O)[O-] ZINC000032927700 202243182 /nfs/dbraw/zinc/24/31/82/202243182.db2.gz WYCDMBZQOYLYRN-CYBMUJFWSA-N 1 2 339.417 1.762 50 5 EDBALO CCOC(=O)c1cc(C(=O)N[C@@H](C)Cn2cc[nH+]c2)cc([N+](=O)[O-])c1 ZINC000044977520 440934907 /nfs/dbraw/zinc/93/49/07/440934907.db2.gz KLJSEAJKRREOSH-NSHDSACASA-N 1 2 346.343 1.787 50 5 EDBALO CN(CC[NH+]1CCCC1)c1sc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000096501513 442145854 /nfs/dbraw/zinc/14/58/54/442145854.db2.gz JYZMMOAIVZFPQG-UHFFFAOYSA-N 1 2 333.435 1.592 50 5 EDBALO O=C(NCCc1cn2ccccc2[nH+]1)c1ccc([N+](=O)[O-])cc1O ZINC000097373296 442192925 /nfs/dbraw/zinc/19/29/25/442192925.db2.gz AZDGZKPAXBBPBD-UHFFFAOYSA-N 1 2 326.312 1.921 50 5 EDBALO NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2[N@@H+]1CC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000229790098 242200502 /nfs/dbraw/zinc/20/05/02/242200502.db2.gz VMBHBANHSUWHLA-UGFHNGPFSA-N 1 2 346.387 1.652 50 5 EDBALO NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2[N@H+]1CC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000229790098 242200507 /nfs/dbraw/zinc/20/05/07/242200507.db2.gz VMBHBANHSUWHLA-UGFHNGPFSA-N 1 2 346.387 1.652 50 5 EDBALO O=C(c1ccc([N+](=O)[O-])s1)N1CC[NH+](CC[C@H]2CCCO2)CC1 ZINC000195577193 241024493 /nfs/dbraw/zinc/02/44/93/241024493.db2.gz DFITULAZJQHQAK-GFCCVEGCSA-N 1 2 339.417 1.983 50 5 EDBALO NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[N@@H+]1CC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000229790081 242202092 /nfs/dbraw/zinc/20/20/92/242202092.db2.gz VMBHBANHSUWHLA-CQDKDKBSSA-N 1 2 346.387 1.652 50 5 EDBALO NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[N@H+]1CC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000229790081 242202097 /nfs/dbraw/zinc/20/20/97/242202097.db2.gz VMBHBANHSUWHLA-CQDKDKBSSA-N 1 2 346.387 1.652 50 5 EDBALO Cc1nn(C)cc1C[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020028671 212094856 /nfs/dbraw/zinc/09/48/56/212094856.db2.gz UXZISYMWZAEMPW-UHFFFAOYSA-N 1 2 343.387 1.595 50 5 EDBALO COC(=O)c1cc([N+](=O)[O-])c(NCC[NH+]2CCOCC2)cc1Cl ZINC000078876089 217136762 /nfs/dbraw/zinc/13/67/62/217136762.db2.gz LZQQBHLUXFJJKU-UHFFFAOYSA-N 1 2 343.767 1.779 50 5 EDBALO COC(=O)c1cc(NC[C@H](C)[NH+]2CCOCC2)cc(C)c1[N+](=O)[O-] ZINC000079057971 217183890 /nfs/dbraw/zinc/18/38/90/217183890.db2.gz JYNUQALCJBTRGF-LBPRGKRZSA-N 1 2 337.376 1.822 50 5 EDBALO Cn1ncc2c1nc[nH+]c2N1CCN(c2cccc([N+](=O)[O-])c2)CC1 ZINC000047938585 441240351 /nfs/dbraw/zinc/24/03/51/441240351.db2.gz VGEQECAKEXTRIL-UHFFFAOYSA-N 1 2 339.359 1.598 50 5 EDBALO Nc1[nH+]cnc(N2CC[C@@H](Nc3ccc([N+](=O)[O-])cn3)C2)c1Cl ZINC000225482618 443106837 /nfs/dbraw/zinc/10/68/37/443106837.db2.gz OKFRZCJYPLIPDY-MRVPVSSYSA-N 1 2 335.755 1.706 50 5 EDBALO Nc1nc[nH+]c(N2CC[C@@H](Nc3ccc([N+](=O)[O-])cn3)C2)c1Cl ZINC000225482618 443106844 /nfs/dbraw/zinc/10/68/44/443106844.db2.gz OKFRZCJYPLIPDY-MRVPVSSYSA-N 1 2 335.755 1.706 50 5 EDBALO Nc1[nH+]cnc(N2CC[C@H](Nc3ccc([N+](=O)[O-])cn3)C2)c1Cl ZINC000225482645 443107140 /nfs/dbraw/zinc/10/71/40/443107140.db2.gz OKFRZCJYPLIPDY-QMMMGPOBSA-N 1 2 335.755 1.706 50 5 EDBALO Nc1nc[nH+]c(N2CC[C@H](Nc3ccc([N+](=O)[O-])cn3)C2)c1Cl ZINC000225482645 443107141 /nfs/dbraw/zinc/10/71/41/443107141.db2.gz OKFRZCJYPLIPDY-QMMMGPOBSA-N 1 2 335.755 1.706 50 5 EDBALO Nc1ccc(C(=O)NCc2cccnc2-n2cc[nH+]c2)cc1[N+](=O)[O-] ZINC000029918144 212684626 /nfs/dbraw/zinc/68/46/26/212684626.db2.gz BSVRYLIKERPEPL-UHFFFAOYSA-N 1 2 338.327 1.688 50 5 EDBALO O=C(CC1(O)CCCC1)N1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000081299499 217380620 /nfs/dbraw/zinc/38/06/20/217380620.db2.gz RVLRWYXLHXQWPO-UHFFFAOYSA-N 1 2 347.415 1.934 50 5 EDBALO O=[N+]([O-])c1cc(F)ccc1NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000052433735 132183169 /nfs/dbraw/zinc/18/31/69/132183169.db2.gz XEKXYCQJZYZXLR-UHFFFAOYSA-N 1 2 346.366 1.758 50 5 EDBALO O=C(CCCn1cc[nH+]c1)Nc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1 ZINC000072294962 441224783 /nfs/dbraw/zinc/22/47/83/441224783.db2.gz CJNDMSXGXTWFDR-UHFFFAOYSA-N 1 2 341.331 1.995 50 5 EDBALO C[C@H]1C[N@H+](C)CC[C@@H]1N(C)c1sc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000097083915 442164059 /nfs/dbraw/zinc/16/40/59/442164059.db2.gz XFBUWMNFUCDJPV-UWVGGRQHSA-N 1 2 347.462 1.836 50 5 EDBALO C[C@H]1C[N@@H+](C)CC[C@@H]1N(C)c1sc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000097083915 442164061 /nfs/dbraw/zinc/16/40/61/442164061.db2.gz XFBUWMNFUCDJPV-UWVGGRQHSA-N 1 2 347.462 1.836 50 5 EDBALO Cc1cc(C(=O)NC[C@@H]2C[N@@H+](C3CC3)CCO2)c(N)c([N+](=O)[O-])c1 ZINC000127653873 442217991 /nfs/dbraw/zinc/21/79/91/442217991.db2.gz BSXLEYCOWZXXHC-GFCCVEGCSA-N 1 2 334.376 1.078 50 5 EDBALO Cc1cc(C(=O)NC[C@@H]2C[N@H+](C3CC3)CCO2)c(N)c([N+](=O)[O-])c1 ZINC000127653873 442217993 /nfs/dbraw/zinc/21/79/93/442217993.db2.gz BSXLEYCOWZXXHC-GFCCVEGCSA-N 1 2 334.376 1.078 50 5 EDBALO O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000035622980 132389913 /nfs/dbraw/zinc/38/99/13/132389913.db2.gz PJFNKTAOOHZYRB-UHFFFAOYSA-N 1 2 348.384 1.501 50 5 EDBALO Cc1nn(C)c(C)c1C[NH+]1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000105792113 441271052 /nfs/dbraw/zinc/27/10/52/441271052.db2.gz BZIWXKCHGHIJDC-UHFFFAOYSA-N 1 2 330.392 1.662 50 5 EDBALO COC(=O)[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C[NH2+]1 ZINC000042783195 441787465 /nfs/dbraw/zinc/78/74/65/441787465.db2.gz ZJQMCDNNKLBSEE-IUCAKERBSA-N 1 2 334.250 1.896 50 5 EDBALO Cc1ccc(C(=O)N2CC[NH+](CCn3cc([N+](=O)[O-])cn3)CC2)o1 ZINC000096445692 442133961 /nfs/dbraw/zinc/13/39/61/442133961.db2.gz DUDCKDHRWDALNW-UHFFFAOYSA-N 1 2 333.348 1.151 50 5 EDBALO CN1CC[NH+](C[C@@H](Nc2ncc([N+](=O)[O-])cn2)c2ccccc2)CC1 ZINC000097137276 442173966 /nfs/dbraw/zinc/17/39/66/442173966.db2.gz KDGKTECXPPNVPI-MRXNPFEDSA-N 1 2 342.403 1.785 50 5 EDBALO O=[N+]([O-])c1cnc(N2CCC[C@H]2C[NH+]2CCOCC2)c(Cl)c1 ZINC000160409686 534888252 /nfs/dbraw/zinc/88/82/52/534888252.db2.gz IVHXHGQYZSYRRE-NSHDSACASA-N 1 2 326.784 1.944 50 5 EDBALO O=c1c2ccccc2n(C[C@H](O)C[NH+]2CCOCC2)c2ccccc12 ZINC000020791574 212171559 /nfs/dbraw/zinc/17/15/59/212171559.db2.gz OBBKJJKSBDHHDY-OAHLLOKOSA-N 1 2 338.407 1.848 50 5 EDBALO COc1ccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1[N+](=O)[O-] ZINC000000461921 440825223 /nfs/dbraw/zinc/82/52/23/440825223.db2.gz RNHPGNCUODKFBH-UHFFFAOYSA-N 1 2 342.355 1.961 50 5 EDBALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccc([N+](=O)[O-])cc1 ZINC000012171473 441128113 /nfs/dbraw/zinc/12/81/13/441128113.db2.gz WBEFZOXNVZNUDX-UHFFFAOYSA-N 1 2 342.355 1.756 50 5 EDBALO O=[N+]([O-])c1cc(Cl)cnc1N1CCC[C@H]1C[NH+]1CCOCC1 ZINC000160411993 441879770 /nfs/dbraw/zinc/87/97/70/441879770.db2.gz BPYGHWHFAXCFKC-LBPRGKRZSA-N 1 2 326.784 1.944 50 5 EDBALO COC(=O)c1cc([N+](=O)[O-])cn(Cc2[nH+]cc(C)c(OC)c2C)c1=O ZINC000069660959 442005141 /nfs/dbraw/zinc/00/51/41/442005141.db2.gz FWBAGQBNSKPDTR-UHFFFAOYSA-N 1 2 347.327 1.612 50 5 EDBALO