smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1CN(CCn2cc([N+](=O)[O-])ccc2=O)C[C@H]1N1CCOCC1 ZINC000245592307 165110253 /nfs/dbraw/zinc/11/02/53/165110253.db2.gz PZHKJZIEORFKAU-DZGCQCFKSA-N 0 3 336.392 0.409 10 5 ECBEHN CN(C)S(=O)(=O)c1ccc(NC[C@@H]2CNCCO2)c([N+](=O)[O-])c1 ZINC000261658372 165223721 /nfs/dbraw/zinc/22/37/21/165223721.db2.gz FXYWGOXZJFPWJT-JTQLQIEISA-N 0 3 344.393 0.245 10 5 ECBEHN C[C@@H]1CN(CCn2cc([N+](=O)[O-])ccc2=O)C[C@@H]1N1CCOCC1 ZINC000132506638 205328657 /nfs/dbraw/zinc/32/86/57/205328657.db2.gz PZHKJZIEORFKAU-HIFRSBDPSA-N 0 3 336.392 0.409 10 5 ECBEHN NC1(C(=O)N2CC[C@H](Nc3ccc([N+](=O)[O-])cn3)C2)CCOCC1 ZINC000261762910 165239819 /nfs/dbraw/zinc/23/98/19/165239819.db2.gz GAGLZEURBXTODC-NSHDSACASA-N 0 3 335.364 0.511 10 5 ECBEHN CCOCCN1CCN(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C[C@@H]1C ZINC000174782500 437087129 /nfs/dbraw/zinc/08/71/29/437087129.db2.gz YLCRPIPAYIHMBT-ZFWWWQNUSA-N 0 3 341.412 0.195 10 5 ECBEHN CC(C)N(C)CC(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000130111172 528812688 /nfs/dbraw/zinc/81/26/88/528812688.db2.gz YANFZVIMKVZVCS-DZGCQCFKSA-N 0 3 325.365 0.446 10 5 ECBEHN C[C@@H](O)CN1CCN(C(=O)CNc2ccccc2[N+](=O)[O-])C[C@H]1C ZINC000174334792 207012811 /nfs/dbraw/zinc/01/28/11/207012811.db2.gz PDEPZCQQAYKSKF-CHWSQXEVSA-N 0 3 336.392 0.920 10 5 ECBEHN O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCCN(c3cccnn3)CC2)c1 ZINC000174780871 207058530 /nfs/dbraw/zinc/05/85/30/207058530.db2.gz GXYSEXIERAFMEL-AWEZNQCLSA-N 0 3 347.379 0.155 10 5 ECBEHN CN1CCNC[C@H]1c1noc(-c2cc3c(cc2[N+](=O)[O-])OCCO3)n1 ZINC000263238825 276932296 /nfs/dbraw/zinc/93/22/96/276932296.db2.gz OHQOAOXFHXSLKB-NSHDSACASA-N 0 3 347.331 0.992 10 5 ECBEHN CC[C@@H]1CN(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CCN1CCOC ZINC000174782588 437088073 /nfs/dbraw/zinc/08/80/73/437088073.db2.gz OXGVMOXOBLUBKK-HIFRSBDPSA-N 0 3 341.412 0.195 10 5 ECBEHN CN(C)C[C@H]1CN(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)CCO1 ZINC000116900586 201077108 /nfs/dbraw/zinc/07/71/08/201077108.db2.gz ROZDEPNZCKFNBS-AWEZNQCLSA-N 0 3 343.405 0.687 10 5 ECBEHN C[C@@H]([NH3+])CC[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000262779384 436941304 /nfs/dbraw/zinc/94/13/04/436941304.db2.gz YJOZZKPHVRUBGG-MRVPVSSYSA-N 0 3 331.350 0.382 10 5 ECBEHN NS(=O)(=O)c1cc([N+](=O)[O-])cc(N2CCN3CCC[C@@H]3C2)c1 ZINC000171939395 436993126 /nfs/dbraw/zinc/99/31/26/436993126.db2.gz QRJPIBHCGHWSNN-SNVBAGLBSA-N 0 3 326.378 0.527 10 5 ECBEHN Cc1cc(C(=O)NCC(=O)N2CC[C@@H](N(C)C)C2)ccc1[N+](=O)[O-] ZINC000183397999 235048517 /nfs/dbraw/zinc/04/85/17/235048517.db2.gz PLRLGPCYKFFLEK-CYBMUJFWSA-N 0 3 334.376 0.796 10 5 ECBEHN C[C@H]1CN(CCn2cc([N+](=O)[O-])ccc2=O)C[C@@H]1N1CCOCC1 ZINC000132506870 205329480 /nfs/dbraw/zinc/32/94/80/205329480.db2.gz PZHKJZIEORFKAU-ZFWWWQNUSA-N 0 3 336.392 0.409 10 5 ECBEHN CC[C@@H]1CN(CCn2cc([N+](=O)[O-])ccc2=O)CCN1C[C@H](C)O ZINC000245574444 165109642 /nfs/dbraw/zinc/10/96/42/165109642.db2.gz DUYSZQIQGQRZHK-UONOGXRCSA-N 0 3 338.408 0.534 10 5 ECBEHN CN(C)C[C@H]1CN(C[C@@H](O)COc2cccc([N+](=O)[O-])c2)CCO1 ZINC000247102684 535969976 /nfs/dbraw/zinc/96/99/76/535969976.db2.gz IIZXBNDMAALVSP-ZBFHGGJFSA-N 0 3 339.392 0.597 10 5 ECBEHN CC[C@H]1CN(CCn2cc([N+](=O)[O-])ccc2=O)CCN1C[C@@H](C)O ZINC000131814125 205303962 /nfs/dbraw/zinc/30/39/62/205303962.db2.gz DUYSZQIQGQRZHK-KGLIPLIRSA-N 0 3 338.408 0.534 10 5 ECBEHN Cc1cc(S(=O)(=O)N2CCO[C@H](CN(C)C)C2)ccc1[N+](=O)[O-] ZINC000172032054 206781561 /nfs/dbraw/zinc/78/15/61/206781561.db2.gz PHKHXOLRDGLUQJ-GFCCVEGCSA-N 0 3 343.405 0.854 10 5 ECBEHN Cc1ccc(S(=O)(=O)N2CCO[C@@H](CN(C)C)C2)cc1[N+](=O)[O-] ZINC000116901081 221009246 /nfs/dbraw/zinc/00/92/46/221009246.db2.gz CKAWOIOGXGXNTC-LBPRGKRZSA-N 0 3 343.405 0.854 10 5 ECBEHN CN(C)C[C@H]1CN(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)CCO1 ZINC000153972560 164760102 /nfs/dbraw/zinc/76/01/02/164760102.db2.gz AFMIRVSRBJFEQU-AWEZNQCLSA-N 0 3 343.405 0.687 10 5 ECBEHN CN(C)S(=O)(=O)c1ccc(NC[C@H]2CNCCO2)c([N+](=O)[O-])c1 ZINC000261658379 165223067 /nfs/dbraw/zinc/22/30/67/165223067.db2.gz FXYWGOXZJFPWJT-SNVBAGLBSA-N 0 3 344.393 0.245 10 5 ECBEHN CN(C)C[C@H]1CN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc32)CCO1 ZINC000116793523 436652841 /nfs/dbraw/zinc/65/28/41/436652841.db2.gz OOBYGBDAPHOZMI-NSHDSACASA-N 0 3 333.348 0.874 10 5 ECBEHN O=[N+]([O-])c1cnn(C[C@@H](O)CN2CC[C@@H](Oc3cccnc3)C2)c1 ZINC000152262845 436724795 /nfs/dbraw/zinc/72/47/95/436724795.db2.gz XXPQQAWTPLBQHT-DZGCQCFKSA-N 0 3 333.348 0.701 10 5 ECBEHN CNC(=O)[C@H](NC[C@H](O)COc1ccccc1[N+](=O)[O-])C(C)C ZINC000182424920 437348391 /nfs/dbraw/zinc/34/83/91/437348391.db2.gz GTQLOFQUNIYSRH-SMDDNHRTSA-N 0 3 325.365 0.695 10 5 ECBEHN CNC(=O)[C@H](NC[C@H](O)COc1cccc([N+](=O)[O-])c1)C(C)C ZINC000183661183 437388284 /nfs/dbraw/zinc/38/82/84/437388284.db2.gz CDGBGHQFMLXNGK-GXTWGEPZSA-N 0 3 325.365 0.695 10 5 ECBEHN COCCNCCNS(=O)(=O)c1cc(F)c(C)c([N+](=O)[O-])c1 ZINC000193361940 240130625 /nfs/dbraw/zinc/13/06/25/240130625.db2.gz ZMTQJNYNLWFNBY-UHFFFAOYSA-N 0 3 335.357 0.557 10 5 ECBEHN NS(=O)(=O)c1cc([N+](=O)[O-])cc(N2CCN3CCC[C@H]3C2)c1 ZINC000246183636 165124885 /nfs/dbraw/zinc/12/48/85/165124885.db2.gz QRJPIBHCGHWSNN-JTQLQIEISA-N 0 3 326.378 0.527 10 5 ECBEHN N[C@@H](C(=O)N1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1)C1CCOCC1 ZINC000261667130 165225020 /nfs/dbraw/zinc/22/50/20/165225020.db2.gz GAZAZEQWIGRQFS-SWLSCSKDSA-N 0 3 349.391 0.757 10 5 ECBEHN CN(C)C[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CCO1 ZINC000116787862 436651533 /nfs/dbraw/zinc/65/15/33/436651533.db2.gz RZVIYGCMKXJECB-CYBMUJFWSA-N 0 3 338.320 0.906 10 5 ECBEHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CCCN(c3cccnn3)CC2)c1 ZINC000246677305 436782947 /nfs/dbraw/zinc/78/29/47/436782947.db2.gz GXYSEXIERAFMEL-CQSZACIVSA-N 0 3 347.379 0.155 10 5 ECBEHN CN(C)C[C@H]1CN(C(=O)CN(C)c2ccccc2[N+](=O)[O-])CCO1 ZINC000173523152 437055503 /nfs/dbraw/zinc/05/55/03/437055503.db2.gz XYFDEERTOBTSSU-ZDUSSCGKSA-N 0 3 336.392 0.820 10 5 ECBEHN CCN(CC)CC(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000130171140 528089068 /nfs/dbraw/zinc/08/90/68/528089068.db2.gz DHKZZLKDTMBMJX-ZFWWWQNUSA-N 0 3 325.365 0.447 10 5 ECBEHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CC[C@H](CNc3ccccn3)C2)c1 ZINC000246715468 436784354 /nfs/dbraw/zinc/78/43/54/436784354.db2.gz KYRIPUQTGKAUJT-UKRRQHHQSA-N 0 3 346.391 0.981 10 5 ECBEHN NS(=O)(=O)c1cccc(N2CCN3CCC[C@@H]3C2)c1[N+](=O)[O-] ZINC000183763388 295289467 /nfs/dbraw/zinc/28/94/67/295289467.db2.gz LKEJLRYMELMYRT-SNVBAGLBSA-N 0 3 326.378 0.527 10 5 ECBEHN CN(C)C[C@H]1CN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])CCO1 ZINC000184502491 437403038 /nfs/dbraw/zinc/40/30/38/437403038.db2.gz JYFOPYPQLJVQKA-ZDUSSCGKSA-N 0 3 343.405 0.687 10 5 ECBEHN C[C@H]1CN(c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])CCN1 ZINC000261940233 436897908 /nfs/dbraw/zinc/89/79/08/436897908.db2.gz LCQGHRQOJBOWOB-JTQLQIEISA-N 0 3 328.394 0.643 10 5 ECBEHN O=C(CCN1C[C@@H](O)C[C@@H]1CO)Nc1cc([N+](=O)[O-])ccc1F ZINC000189298953 165007820 /nfs/dbraw/zinc/00/78/20/165007820.db2.gz SHNIBQFDEYSXQO-MNOVXSKESA-N 0 3 327.312 0.490 10 5 ECBEHN CCN(CC)CC(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000130170683 528088720 /nfs/dbraw/zinc/08/87/20/528088720.db2.gz DHKZZLKDTMBMJX-DZGCQCFKSA-N 0 3 325.365 0.447 10 5 ECBEHN CN(C)C[C@@H]1CN(CC(=O)N2CCc3cc([N+](=O)[O-])ccc32)CCO1 ZINC000155257656 224386382 /nfs/dbraw/zinc/38/63/82/224386382.db2.gz WSXHVJTVYQJCOA-OAHLLOKOSA-N 0 3 348.403 0.746 10 5 ECBEHN O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)N1CCN2CCC[C@H]2C1 ZINC000195319885 165079602 /nfs/dbraw/zinc/07/96/02/165079602.db2.gz WFNDGSDPTKEGCX-AWEZNQCLSA-N 0 3 332.360 0.631 10 5 ECBEHN N[C@H](C(=O)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1)C1CCOCC1 ZINC000261667126 165223045 /nfs/dbraw/zinc/22/30/45/165223045.db2.gz GAZAZEQWIGRQFS-DOMZBBRYSA-N 0 3 349.391 0.757 10 5 ECBEHN O=C(COc1ccccc1[N+](=O)[O-])NC[C@H](O)CN1CCCCC1 ZINC000160224829 225365431 /nfs/dbraw/zinc/36/54/31/225365431.db2.gz TURGBJUHHZFFNT-ZDUSSCGKSA-N 0 3 337.376 0.937 10 5 ECBEHN CN(C)C[C@H]1CN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CCO1 ZINC000108951975 276807185 /nfs/dbraw/zinc/80/71/85/276807185.db2.gz IQZTYEMMZOKOMD-JTQLQIEISA-N 0 3 333.348 0.598 10 5 ECBEHN Cn1cc(CN2CCCN(CCn3ccc([N+](=O)[O-])n3)CC2)cn1 ZINC000176233320 437134674 /nfs/dbraw/zinc/13/46/74/437134674.db2.gz RWKWDGZNWQZJMJ-UHFFFAOYSA-N 0 3 333.396 0.733 10 5 ECBEHN CN(C)C[C@H]1CN(C[C@H](O)COc2ccccc2[N+](=O)[O-])CCO1 ZINC000182240363 234516318 /nfs/dbraw/zinc/51/63/18/234516318.db2.gz MECJCEXBECKJQO-KBPBESRZSA-N 0 3 339.392 0.597 10 5 ECBEHN CN(C)C[C@@H]1CN(CC(=O)N2CCc3ccc([N+](=O)[O-])cc32)CCO1 ZINC000155259452 224385826 /nfs/dbraw/zinc/38/58/26/224385826.db2.gz JGQKGBLABDXKSQ-OAHLLOKOSA-N 0 3 348.403 0.746 10 5 ECBEHN CN(C)C[C@@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000116900365 289202886 /nfs/dbraw/zinc/20/28/86/289202886.db2.gz MJXMKYATTLOIPE-LLVKDONJSA-N 0 3 329.378 0.546 10 5 ECBEHN CC[C@H]1CN(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CCN1CCOC ZINC000174782596 437087332 /nfs/dbraw/zinc/08/73/32/437087332.db2.gz OXGVMOXOBLUBKK-ZFWWWQNUSA-N 0 3 341.412 0.195 10 5 ECBEHN Cc1nccn1C[C@H]1CCCN1C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000178336724 437212226 /nfs/dbraw/zinc/21/22/26/437212226.db2.gz MIJJJLQQCFOTKG-HIFRSBDPSA-N 0 3 334.380 0.822 10 5 ECBEHN C[C@@H](NCCn1cc([N+](=O)[O-])cn1)c1ccc(S(N)(=O)=O)cc1 ZINC000091399994 218001124 /nfs/dbraw/zinc/00/11/24/218001124.db2.gz HCNIBXOPWOSQLY-SNVBAGLBSA-N 0 3 339.377 0.790 10 5 ECBEHN CN(C)C[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)CCO1 ZINC000116900534 221009487 /nfs/dbraw/zinc/00/94/87/221009487.db2.gz SWENCRAXEMCMKE-VIFPVBQESA-N 0 3 335.407 0.607 10 5 ECBEHN CN(C)C[C@H]1CN(C(=O)c2cc(F)cc([N+](=O)[O-])c2N)CCO1 ZINC000116791187 436651672 /nfs/dbraw/zinc/65/16/72/436651672.db2.gz PJTXHRQFNQXGMW-JTQLQIEISA-N 0 3 326.328 0.719 10 5 ECBEHN CN(C)C[C@H]1CN(CC(=O)N2CCc3ccc([N+](=O)[O-])cc32)CCO1 ZINC000155259550 224386350 /nfs/dbraw/zinc/38/63/50/224386350.db2.gz JGQKGBLABDXKSQ-HNNXBMFYSA-N 0 3 348.403 0.746 10 5 ECBEHN O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCC[C@@H](Cn3cncn3)C2)c1 ZINC000246780395 165142854 /nfs/dbraw/zinc/14/28/54/165142854.db2.gz SJLUGINGFRCISW-OCCSQVGLSA-N 0 3 335.368 0.156 10 5 ECBEHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CC[C@@H](CNc3ccccn3)C2)c1 ZINC000246715447 436783877 /nfs/dbraw/zinc/78/38/77/436783877.db2.gz KYRIPUQTGKAUJT-DZGCQCFKSA-N 0 3 346.391 0.981 10 5 ECBEHN CC[C@H]1CN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CCN1CCOC ZINC000246747139 436786303 /nfs/dbraw/zinc/78/63/03/436786303.db2.gz OXGVMOXOBLUBKK-DZGCQCFKSA-N 0 3 341.412 0.195 10 5 ECBEHN CN1CCC[C@H]1C(=O)N1CCN(c2cc(CO)ccc2[N+](=O)[O-])CC1 ZINC000302022177 437139991 /nfs/dbraw/zinc/13/99/91/437139991.db2.gz FXOJTFJNEFWUDZ-HNNXBMFYSA-N 0 3 348.403 0.830 10 5 ECBEHN Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCO[C@H](CN(C)C)C1 ZINC000116901032 221009218 /nfs/dbraw/zinc/00/92/18/221009218.db2.gz PXAXNFKVTHUPPF-CYBMUJFWSA-N 0 3 343.405 0.854 10 5 ECBEHN CC[C@@H](O)CN1CCN(C(=O)c2[nH]nc3ccc([N+](=O)[O-])cc32)CC1 ZINC000106397401 436592812 /nfs/dbraw/zinc/59/28/12/436592812.db2.gz WXPOZFAYEGZMLH-GFCCVEGCSA-N 0 3 347.375 1.000 10 5 ECBEHN CN(C)C[C@@H]1CN(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)CCO1 ZINC000153972453 436767185 /nfs/dbraw/zinc/76/71/85/436767185.db2.gz AFMIRVSRBJFEQU-CQSZACIVSA-N 0 3 343.405 0.687 10 5 ECBEHN CN(C)C[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCO1 ZINC000116900908 221009638 /nfs/dbraw/zinc/00/96/38/221009638.db2.gz NVXLASHVKZNSBJ-LBPRGKRZSA-N 0 3 329.378 0.546 10 5 ECBEHN O=C(CNc1ccccc1[N+](=O)[O-])NC[C@@H](O)CN1CCCCC1 ZINC000160372368 225397744 /nfs/dbraw/zinc/39/77/44/225397744.db2.gz BKTPATYUBZTBRB-CYBMUJFWSA-N 0 3 336.392 0.970 10 5 ECBEHN O=[N+]([O-])c1cnn(C[C@@H](O)CN2CC[C@@H](CNc3ccccn3)C2)c1 ZINC000174765893 231304192 /nfs/dbraw/zinc/30/41/92/231304192.db2.gz KYRIPUQTGKAUJT-ZFWWWQNUSA-N 0 3 346.391 0.981 10 5 ECBEHN CC[C@H]1CN(CCn2cc([N+](=O)[O-])ccc2=O)CCN1C[C@H](C)O ZINC000245574440 165109450 /nfs/dbraw/zinc/10/94/50/165109450.db2.gz DUYSZQIQGQRZHK-KBPBESRZSA-N 0 3 338.408 0.534 10 5 ECBEHN CN(C)C[C@@H]1CN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CCO1 ZINC000108951973 273799488 /nfs/dbraw/zinc/79/94/88/273799488.db2.gz IQZTYEMMZOKOMD-SNVBAGLBSA-N 0 3 333.348 0.598 10 5 ECBEHN C[NH2+][C@H](C)C[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000261820406 277298693 /nfs/dbraw/zinc/29/86/93/277298693.db2.gz UHDNGYCCGIUEAW-MRVPVSSYSA-N 0 3 331.350 0.252 10 5 ECBEHN NS(=O)(=O)c1ccc([N+](=O)[O-])cc1N1CCN2CCC[C@H]2C1 ZINC000248433504 436802606 /nfs/dbraw/zinc/80/26/06/436802606.db2.gz QUFANFDXQXJBGK-NSHDSACASA-N 0 3 326.378 0.527 10 5 ECBEHN Cc1cc(C(=O)NCC(=O)N2CC[C@H](N(C)C)C2)ccc1[N+](=O)[O-] ZINC000183397982 235049148 /nfs/dbraw/zinc/04/91/48/235049148.db2.gz PLRLGPCYKFFLEK-ZDUSSCGKSA-N 0 3 334.376 0.796 10 5 ECBEHN Cc1ccc(S(=O)(=O)N2CCO[C@H](CN(C)C)C2)cc1[N+](=O)[O-] ZINC000116901079 221008838 /nfs/dbraw/zinc/00/88/38/221008838.db2.gz CKAWOIOGXGXNTC-GFCCVEGCSA-N 0 3 343.405 0.854 10 5 ECBEHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CC[C@@H](Oc3cccnc3)C2)c1 ZINC000246974459 165148466 /nfs/dbraw/zinc/14/84/66/165148466.db2.gz XXPQQAWTPLBQHT-UKRRQHHQSA-N 0 3 333.348 0.701 10 5 ECBEHN CCN1CCC[C@@H](NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000194639790 263169125 /nfs/dbraw/zinc/16/91/25/263169125.db2.gz BSEQXVWPKCPSGB-CYBMUJFWSA-N 0 3 334.376 0.925 10 5 ECBEHN Cc1nc([N+](=O)[O-])cn1CCC(=O)N1CCO[C@@H](CN(C)C)C1 ZINC000116796797 282003879 /nfs/dbraw/zinc/00/38/79/282003879.db2.gz IJCFWWLZPJQYGE-LBPRGKRZSA-N 0 3 325.369 0.279 10 5 ECBEHN NS(=O)(=O)c1ccc(N2CCN3CCC[C@H]3C2)c([N+](=O)[O-])c1 ZINC000248893772 436812858 /nfs/dbraw/zinc/81/28/58/436812858.db2.gz GOLUSEUTCYUTBL-JTQLQIEISA-N 0 3 326.378 0.527 10 5 ECBEHN Cc1nn(CCc2nc([C@@H]3CNCCN3C)no2)c(C)c1[N+](=O)[O-] ZINC000263260573 436959098 /nfs/dbraw/zinc/95/90/98/436959098.db2.gz QWEVZNKZNIRSBQ-NSHDSACASA-N 0 3 335.368 0.610 10 5 ECBEHN CN(C)C[C@@H]1CN(C[C@@H](O)COc2cccc([N+](=O)[O-])c2)CCO1 ZINC000247102669 243373249 /nfs/dbraw/zinc/37/32/49/243373249.db2.gz IIZXBNDMAALVSP-GDBMZVCRSA-N 0 3 339.392 0.597 10 5 ECBEHN CN(C)C[C@H]1CN(C[C@H](O)COc2cccc([N+](=O)[O-])c2)CCO1 ZINC000105904399 436585934 /nfs/dbraw/zinc/58/59/34/436585934.db2.gz IIZXBNDMAALVSP-HOCLYGCPSA-N 0 3 339.392 0.597 10 5 ECBEHN CN1CCNC[C@@H]1c1noc(-c2cc3c(cc2[N+](=O)[O-])OCCO3)n1 ZINC000263238804 436957323 /nfs/dbraw/zinc/95/73/23/436957323.db2.gz OHQOAOXFHXSLKB-LLVKDONJSA-N 0 3 347.331 0.992 10 5 ECBEHN CCN(CC)CC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000130170917 528090452 /nfs/dbraw/zinc/09/04/52/528090452.db2.gz DHKZZLKDTMBMJX-UKRRQHHQSA-N 0 3 325.365 0.447 10 5 ECBEHN Cn1cc(CN2CCCN(CCn3cc([N+](=O)[O-])cn3)CC2)cn1 ZINC000174850317 231324273 /nfs/dbraw/zinc/32/42/73/231324273.db2.gz HXKVLKKRXCVGIW-UHFFFAOYSA-N 0 3 333.396 0.733 10 5 ECBEHN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCO[C@@H](CN(C)C)C1 ZINC000116900304 221009426 /nfs/dbraw/zinc/00/94/26/221009426.db2.gz KCGCMKTWBBVQPL-ZDUSSCGKSA-N 0 3 343.405 0.854 10 5 ECBEHN NS(=O)(=O)c1cccc(N2CCN3CCC[C@H]3C2)c1[N+](=O)[O-] ZINC000248426636 295289314 /nfs/dbraw/zinc/28/93/14/295289314.db2.gz LKEJLRYMELMYRT-JTQLQIEISA-N 0 3 326.378 0.527 10 5 ECBEHN CN(C)C[C@@H]1CN(Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)CCO1 ZINC000152973215 609889148 /nfs/dbraw/zinc/88/91/48/609889148.db2.gz RQLLLBFMWWMLMF-GFCCVEGCSA-N 0 3 336.348 0.723 10 5 ECBEHN CN(C)C[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)CCO1 ZINC000116900681 221009176 /nfs/dbraw/zinc/00/91/76/221009176.db2.gz KHNGHJFKIWGWIQ-LLVKDONJSA-N 0 3 347.368 0.685 10 5 ECBEHN COC[C@@]1(C[N-]S(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])CCC[NH2+]1 ZINC000262312856 165327786 /nfs/dbraw/zinc/32/77/86/165327786.db2.gz PIAIXONVEHBWDA-AWEZNQCLSA-N 0 3 343.405 0.950 10 5 ECBEHN CNS(=O)(=O)c1ccc(NCCNCCOC)c([N+](=O)[O-])c1 ZINC000262367024 165338382 /nfs/dbraw/zinc/33/83/82/165338382.db2.gz XDACGESPLBEWCY-UHFFFAOYSA-N 0 3 332.382 0.151 10 5 ECBEHN CNS(=O)(=O)c1ccc(N2C[C@@H](C)NC[C@H]2C)c([N+](=O)[O-])c1 ZINC000261819781 165247313 /nfs/dbraw/zinc/24/73/13/165247313.db2.gz AOHOTBCUSRHNBZ-NXEZZACHSA-N 0 3 328.394 0.690 10 5 ECBEHN O=c1ccc([N+](=O)[O-])cn1CCN1CCC[C@@H](Cn2cncn2)C1 ZINC000090549362 436432430 /nfs/dbraw/zinc/43/24/30/436432430.db2.gz NQEPEOVHDCQYJP-CYBMUJFWSA-N 0 3 332.364 0.760 10 5 ECBEHN CN1CCC[C@H](N2CCN(c3ccc([N+](=O)[O-])cc3C(N)=O)CC2)C1 ZINC000301246586 437117702 /nfs/dbraw/zinc/11/77/02/437117702.db2.gz AUXBNEGXBHGBPJ-AWEZNQCLSA-N 0 3 347.419 0.910 10 5 ECBEHN Cc1nc([N+](=O)[O-])cn1CCC(=O)N1CCO[C@H](CN(C)C)C1 ZINC000116796794 279109704 /nfs/dbraw/zinc/10/97/04/279109704.db2.gz IJCFWWLZPJQYGE-GFCCVEGCSA-N 0 3 325.369 0.279 10 5 ECBEHN Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCO[C@@H](CN(C)C)C1 ZINC000116900609 302044499 /nfs/dbraw/zinc/04/44/99/302044499.db2.gz BCUCPYMAWWHJCJ-LBPRGKRZSA-N 0 3 343.405 0.854 10 5 ECBEHN COCCNCCNc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-] ZINC000261613351 165214849 /nfs/dbraw/zinc/21/48/49/165214849.db2.gz BGYOWCBQGMLNGI-UHFFFAOYSA-N 0 3 346.409 0.493 10 5 ECBEHN NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCN2CCC[C@@H]2C1 ZINC000171939057 436994837 /nfs/dbraw/zinc/99/48/37/436994837.db2.gz HAODWQXPSJCYFX-LLVKDONJSA-N 0 3 326.378 0.527 10 5 ECBEHN CN(C)C[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCO1 ZINC000116900906 221009391 /nfs/dbraw/zinc/00/93/91/221009391.db2.gz NVXLASHVKZNSBJ-GFCCVEGCSA-N 0 3 329.378 0.546 10 5 ECBEHN C[NH2+][C@@H](C)C[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000261820411 277293869 /nfs/dbraw/zinc/29/38/69/277293869.db2.gz UHDNGYCCGIUEAW-QMMMGPOBSA-N 0 3 331.350 0.252 10 5 ECBEHN C[C@@H](NCCn1ccc([N+](=O)[O-])n1)c1ccc(S(N)(=O)=O)cc1 ZINC000181561448 533406542 /nfs/dbraw/zinc/40/65/42/533406542.db2.gz IFNGYKZCRLQVFH-SNVBAGLBSA-N 0 3 339.377 0.790 10 5 ECBEHN CN(C)C[C@@H]1CN(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)CCO1 ZINC000116900585 201076167 /nfs/dbraw/zinc/07/61/67/201076167.db2.gz ROZDEPNZCKFNBS-CQSZACIVSA-N 0 3 343.405 0.687 10 5 ECBEHN Cn1nccc1C1CCN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000174765433 207055617 /nfs/dbraw/zinc/05/56/17/207055617.db2.gz BKMGUBKQKWCTPS-CQSZACIVSA-N 0 3 334.380 0.765 10 5 ECBEHN Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCO[C@@H](CN(C)C)C1 ZINC000116901034 436655746 /nfs/dbraw/zinc/65/57/46/436655746.db2.gz PXAXNFKVTHUPPF-ZDUSSCGKSA-N 0 3 343.405 0.854 10 5 ECBEHN CCCc1n[nH]c(C(=O)N2CCO[C@@H](CN(C)C)C2)c1[N+](=O)[O-] ZINC000116978091 436656438 /nfs/dbraw/zinc/65/64/38/436656438.db2.gz IWHUUARVIBZQRK-JTQLQIEISA-N 0 3 325.369 0.673 10 5 ECBEHN Cc1cc(S(=O)(=O)N2CCO[C@@H](CN(C)C)C2)ccc1[N+](=O)[O-] ZINC000172032060 436996780 /nfs/dbraw/zinc/99/67/80/436996780.db2.gz PHKHXOLRDGLUQJ-LBPRGKRZSA-N 0 3 343.405 0.854 10 5 ECBEHN CNC(=O)[C@H](NC[C@@H](O)COc1ccccc1[N+](=O)[O-])C(C)C ZINC000182424959 437347793 /nfs/dbraw/zinc/34/77/93/437347793.db2.gz GTQLOFQUNIYSRH-BXUZGUMPSA-N 0 3 325.365 0.695 10 5 ECBEHN CC(C)N(C)CC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000130111411 528813950 /nfs/dbraw/zinc/81/39/50/528813950.db2.gz YANFZVIMKVZVCS-UKRRQHHQSA-N 0 3 325.365 0.446 10 5 ECBEHN CN(C)C[C@H]1CN(Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)CCO1 ZINC000152973324 609889251 /nfs/dbraw/zinc/88/92/51/609889251.db2.gz RQLLLBFMWWMLMF-LBPRGKRZSA-N 0 3 336.348 0.723 10 5 ECBEHN O=C(CCN1C[C@H](O)C[C@@H]1CO)Nc1cc([N+](=O)[O-])ccc1F ZINC000189298929 165008449 /nfs/dbraw/zinc/00/84/49/165008449.db2.gz SHNIBQFDEYSXQO-GHMZBOCLSA-N 0 3 327.312 0.490 10 5 ECBEHN Cc1nccn1C[C@@H]1CCCN1C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000247030856 165150097 /nfs/dbraw/zinc/15/00/97/165150097.db2.gz MIJJJLQQCFOTKG-DZGCQCFKSA-N 0 3 334.380 0.822 10 5 ECBEHN CN(C)C[C@@H]1CN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CCO1 ZINC000116900686 289202655 /nfs/dbraw/zinc/20/26/55/289202655.db2.gz BPCCDKXGDCDMAP-SNVBAGLBSA-N 0 3 347.368 0.685 10 5 ECBEHN C[C@@H]1CN(c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])CCN1 ZINC000261940234 288262045 /nfs/dbraw/zinc/26/20/45/288262045.db2.gz LCQGHRQOJBOWOB-SNVBAGLBSA-N 0 3 328.394 0.643 10 5 ECBEHN CNS(=O)(=O)c1ccc(N2C[C@H](C)NC[C@H]2C)c([N+](=O)[O-])c1 ZINC000261819787 290791916 /nfs/dbraw/zinc/79/19/16/290791916.db2.gz AOHOTBCUSRHNBZ-VHSXEESVSA-N 0 3 328.394 0.690 10 5 ECBEHN Cc1nn(CCc2nc([C@H]3CNCCN3C)no2)c(C)c1[N+](=O)[O-] ZINC000263260572 436958904 /nfs/dbraw/zinc/95/89/04/436958904.db2.gz QWEVZNKZNIRSBQ-LLVKDONJSA-N 0 3 335.368 0.610 10 5 ECBEHN C[C@H](NCCn1ccc([N+](=O)[O-])n1)c1ccc(S(N)(=O)=O)cc1 ZINC000181561428 533877338 /nfs/dbraw/zinc/87/73/38/533877338.db2.gz IFNGYKZCRLQVFH-JTQLQIEISA-N 0 3 339.377 0.790 10 5 ECBEHN CCCc1n[nH]c(C(=O)NC[C@H](O)CN2CCCCC2)c1[N+](=O)[O-] ZINC000160539911 206302859 /nfs/dbraw/zinc/30/28/59/206302859.db2.gz PEVZCYUOKGAFAN-NSHDSACASA-N 0 3 339.396 0.847 10 5 ECBEHN COC[C@]1(C[N-]S(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])CCC[NH2+]1 ZINC000262312858 165327403 /nfs/dbraw/zinc/32/74/03/165327403.db2.gz PIAIXONVEHBWDA-CQSZACIVSA-N 0 3 343.405 0.950 10 5 ECBEHN Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCO[C@@H](CN(C)C)C1 ZINC000116900176 436655635 /nfs/dbraw/zinc/65/56/35/436655635.db2.gz GAKRELFVZROZNY-LBPRGKRZSA-N 0 3 343.405 0.854 10 5 ECBEHN Cn1nccc1C1CCN(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000174765423 207055677 /nfs/dbraw/zinc/05/56/77/207055677.db2.gz BKMGUBKQKWCTPS-AWEZNQCLSA-N 0 3 334.380 0.765 10 5 ECBEHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CCC[C@@H](Cn3cncn3)C2)c1 ZINC000246780407 165142384 /nfs/dbraw/zinc/14/23/84/165142384.db2.gz SJLUGINGFRCISW-TZMCWYRMSA-N 0 3 335.368 0.156 10 5 ECBEHN NS(=O)(=O)c1ccc(N2CCN3CCC[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000029587313 436202017 /nfs/dbraw/zinc/20/20/17/436202017.db2.gz GOLUSEUTCYUTBL-SNVBAGLBSA-N 0 3 326.378 0.527 10 5 ECBEHN O=C(CNc1ccccc1[N+](=O)[O-])NC[C@H](O)CN1CCCCC1 ZINC000160372221 225397842 /nfs/dbraw/zinc/39/78/42/225397842.db2.gz BKTPATYUBZTBRB-ZDUSSCGKSA-N 0 3 336.392 0.970 10 5 ECBEHN CC[C@@H]1CN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CCN1CCOC ZINC000246747158 436786277 /nfs/dbraw/zinc/78/62/77/436786277.db2.gz OXGVMOXOBLUBKK-UKRRQHHQSA-N 0 3 341.412 0.195 10 5 ECBEHN CN(C)C[C@@H]1CN(C[C@H](O)COc2ccccc2[N+](=O)[O-])CCO1 ZINC000182240349 437341470 /nfs/dbraw/zinc/34/14/70/437341470.db2.gz MECJCEXBECKJQO-UONOGXRCSA-N 0 3 339.392 0.597 10 5 ECBEHN NS(=O)(=O)c1ccc([N+](=O)[O-])cc1N1CCN2CCC[C@@H]2C1 ZINC000181574992 437324510 /nfs/dbraw/zinc/32/45/10/437324510.db2.gz QUFANFDXQXJBGK-LLVKDONJSA-N 0 3 326.378 0.527 10 5 ECBEHN CC[C@@H]1CN(CCn2cc([N+](=O)[O-])ccc2=O)CCN1CCOC ZINC000131819258 529394799 /nfs/dbraw/zinc/39/47/99/529394799.db2.gz AASXILVZBGANJD-CQSZACIVSA-N 0 3 338.408 0.799 10 5 ECBEHN CN(C)C[C@@H]1CN(C[C@H](O)COc2cccc([N+](=O)[O-])c2)CCO1 ZINC000105904395 436585798 /nfs/dbraw/zinc/58/57/98/436585798.db2.gz IIZXBNDMAALVSP-GOEBONIOSA-N 0 3 339.392 0.597 10 5 ECBEHN CNS(=O)(=O)c1ccc(N2CCN3CCC[C@H]3C2)c([N+](=O)[O-])c1 ZINC000248778179 436810586 /nfs/dbraw/zinc/81/05/86/436810586.db2.gz ULCSJFWTDNHTHD-NSHDSACASA-N 0 3 340.405 0.787 10 5 ECBEHN NC1(C(=O)N2CC[C@@H](Nc3ccc([N+](=O)[O-])cn3)C2)CCOCC1 ZINC000261762908 165239345 /nfs/dbraw/zinc/23/93/45/165239345.db2.gz GAGLZEURBXTODC-LLVKDONJSA-N 0 3 335.364 0.511 10 5 ECBEHN O=[N+]([O-])c1cnn(C[C@@H](O)CN2CC[C@H](Oc3cccnc3)C2)c1 ZINC000152262930 436724770 /nfs/dbraw/zinc/72/47/70/436724770.db2.gz XXPQQAWTPLBQHT-ZFWWWQNUSA-N 0 3 333.348 0.701 10 5 ECBEHN Cc1nccn1C[C@@H]1CCCN1C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000178336705 437211683 /nfs/dbraw/zinc/21/16/83/437211683.db2.gz MIJJJLQQCFOTKG-ZFWWWQNUSA-N 0 3 334.380 0.822 10 5 ECBEHN Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCO[C@H](CN(C)C)C1 ZINC000116900607 302044493 /nfs/dbraw/zinc/04/44/93/302044493.db2.gz BCUCPYMAWWHJCJ-GFCCVEGCSA-N 0 3 343.405 0.854 10 5 ECBEHN CN1CCC[C@@H]1C(=O)N1CCN(c2cc(CO)ccc2[N+](=O)[O-])CC1 ZINC000302022178 437137877 /nfs/dbraw/zinc/13/78/77/437137877.db2.gz FXOJTFJNEFWUDZ-OAHLLOKOSA-N 0 3 348.403 0.830 10 5 ECBEHN CCN(CC)CC(=O)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000130171348 528090411 /nfs/dbraw/zinc/09/04/11/528090411.db2.gz DHKZZLKDTMBMJX-HIFRSBDPSA-N 0 3 325.365 0.447 10 5 ECBEHN O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCC(Cn3cccn3)CC2)c1 ZINC000174784840 231310660 /nfs/dbraw/zinc/31/06/60/231310660.db2.gz IUXCXEBKQFKCQS-HNNXBMFYSA-N 0 3 334.380 0.761 10 5 ECBEHN CCCc1n[nH]c(C(=O)N2CCO[C@H](CN(C)C)C2)c1[N+](=O)[O-] ZINC000116978089 221018944 /nfs/dbraw/zinc/01/89/44/221018944.db2.gz IWHUUARVIBZQRK-SNVBAGLBSA-N 0 3 325.369 0.673 10 5 ECBEHN CN1CCC[C@@H](N2CCN(c3ccc([N+](=O)[O-])cc3C(N)=O)CC2)C1 ZINC000301246588 437117928 /nfs/dbraw/zinc/11/79/28/437117928.db2.gz AUXBNEGXBHGBPJ-CQSZACIVSA-N 0 3 347.419 0.910 10 5 ECBEHN CN(C)C[C@H]1CN(CC(=O)N(C)c2ccc([N+](=O)[O-])cc2)CCO1 ZINC000155296031 224393153 /nfs/dbraw/zinc/39/31/53/224393153.db2.gz JBLKOPYRAABWOV-HNNXBMFYSA-N 0 3 336.392 0.820 10 5 ECBEHN O=C(COc1cccc([N+](=O)[O-])c1)NC[C@H](O)CN1CCCCC1 ZINC000159974397 436864605 /nfs/dbraw/zinc/86/46/05/436864605.db2.gz QCJYIVOCNYZUQA-AWEZNQCLSA-N 0 3 337.376 0.937 10 5 ECBEHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CCC[C@H](Cn3cncn3)C2)c1 ZINC000174788068 231311793 /nfs/dbraw/zinc/31/17/93/231311793.db2.gz SJLUGINGFRCISW-GXTWGEPZSA-N 0 3 335.368 0.156 10 5 ECBEHN CN(C)C[C@@H]1CN(C[C@@H](O)COc2ccccc2[N+](=O)[O-])CCO1 ZINC000248373878 165172941 /nfs/dbraw/zinc/17/29/41/165172941.db2.gz MECJCEXBECKJQO-ZIAGYGMSSA-N 0 3 339.392 0.597 10 5 ECBEHN CCCc1n[nH]c(C(=O)NC[C@@H](O)CN2CCCCC2)c1[N+](=O)[O-] ZINC000160540032 436872690 /nfs/dbraw/zinc/87/26/90/436872690.db2.gz PEVZCYUOKGAFAN-LLVKDONJSA-N 0 3 339.396 0.847 10 5 ECBEHN CC[C@H]1CN(CCn2cc([N+](=O)[O-])ccc2=O)CCN1CCOC ZINC000131819453 529295002 /nfs/dbraw/zinc/29/50/02/529295002.db2.gz AASXILVZBGANJD-AWEZNQCLSA-N 0 3 338.408 0.799 10 5 ECBEHN NC1(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)CCOCC1 ZINC000261701967 295201752 /nfs/dbraw/zinc/20/17/52/295201752.db2.gz OWMWCEPIWFRFFC-UHFFFAOYSA-N 0 3 334.376 0.751 10 5 ECBEHN CCOCCN1CCN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C[C@H]1C ZINC000246835892 436786142 /nfs/dbraw/zinc/78/61/42/436786142.db2.gz YLCRPIPAYIHMBT-UKRRQHHQSA-N 0 3 341.412 0.195 10 5 ECBEHN CCOCCN1CCN(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C[C@H]1C ZINC000246835872 436786453 /nfs/dbraw/zinc/78/64/53/436786453.db2.gz YLCRPIPAYIHMBT-HIFRSBDPSA-N 0 3 341.412 0.195 10 5 ECBEHN CC[C@@H]1CN(CCn2cc([N+](=O)[O-])ccc2=O)CCN1C[C@@H](C)O ZINC000131813921 529394507 /nfs/dbraw/zinc/39/45/07/529394507.db2.gz DUYSZQIQGQRZHK-ZIAGYGMSSA-N 0 3 338.408 0.534 10 5 ECBEHN O=[N+]([O-])c1cnn(C[C@@H](O)CN2CC[C@H](CNc3ccccn3)C2)c1 ZINC000174765903 231304144 /nfs/dbraw/zinc/30/41/44/231304144.db2.gz KYRIPUQTGKAUJT-HIFRSBDPSA-N 0 3 346.391 0.981 10 5 ECBEHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CCC(Nc3cccnn3)CC2)c1 ZINC000174781196 231308478 /nfs/dbraw/zinc/30/84/78/231308478.db2.gz PSWVBGXGEOBHHC-CQSZACIVSA-N 0 3 347.379 0.519 10 5 ECBEHN O=C(COc1ccc([N+](=O)[O-])cc1)NC[C@@H](O)CN1CCCCC1 ZINC000160177295 225355040 /nfs/dbraw/zinc/35/50/40/225355040.db2.gz KIMPFWXCMPCJEG-CQSZACIVSA-N 0 3 337.376 0.937 10 5 ECBEHN CNS(=O)(=O)c1ccc(N2CCN3CCC[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000024659576 436136309 /nfs/dbraw/zinc/13/63/09/436136309.db2.gz ULCSJFWTDNHTHD-LLVKDONJSA-N 0 3 340.405 0.787 10 5 ECBEHN CN(C)C[C@H]1CN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CCO1 ZINC000116787864 436650987 /nfs/dbraw/zinc/65/09/87/436650987.db2.gz RZVIYGCMKXJECB-ZDUSSCGKSA-N 0 3 338.320 0.906 10 5 ECBEHN Cc1cc(C(=O)NCC(=O)N2CCN3CCC[C@@H]3C2)ccc1[N+](=O)[O-] ZINC000183431559 235073231 /nfs/dbraw/zinc/07/32/31/235073231.db2.gz WWQKQNGUMPRJEM-CQSZACIVSA-N 0 3 346.387 0.940 10 5 ECBEHN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCO[C@H](CN(C)C)C1 ZINC000116900303 221009294 /nfs/dbraw/zinc/00/92/94/221009294.db2.gz KCGCMKTWBBVQPL-CYBMUJFWSA-N 0 3 343.405 0.854 10 5 ECBEHN CNC(=O)[C@H](NC[C@@H](O)COc1cccc([N+](=O)[O-])c1)C(C)C ZINC000183661212 437387774 /nfs/dbraw/zinc/38/77/74/437387774.db2.gz CDGBGHQFMLXNGK-TZMCWYRMSA-N 0 3 325.365 0.695 10 5 ECBEHN CN(C)C[C@@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CCO1 ZINC000185807862 437450881 /nfs/dbraw/zinc/45/08/81/437450881.db2.gz MHQOZTCHEGLCAT-GFCCVEGCSA-N 0 3 329.378 0.546 10 5 ECBEHN O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCC(Nc3cccnn3)CC2)c1 ZINC000174781187 231309545 /nfs/dbraw/zinc/30/95/45/231309545.db2.gz PSWVBGXGEOBHHC-AWEZNQCLSA-N 0 3 347.379 0.519 10 5 ECBEHN N[C@H](C(=O)N1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1)C1CCOCC1 ZINC000261667132 165225874 /nfs/dbraw/zinc/22/58/74/165225874.db2.gz GAZAZEQWIGRQFS-WFASDCNBSA-N 0 3 349.391 0.757 10 5 ECBEHN CN(C)C[C@H]1CN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CCO1 ZINC000116900688 221009168 /nfs/dbraw/zinc/00/91/68/221009168.db2.gz BPCCDKXGDCDMAP-JTQLQIEISA-N 0 3 347.368 0.685 10 5 ECBEHN CN(C)C[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)CCO1 ZINC000116900533 221009306 /nfs/dbraw/zinc/00/93/06/221009306.db2.gz SWENCRAXEMCMKE-SECBINFHSA-N 0 3 335.407 0.607 10 5 ECBEHN CN(C)C[C@@H]1CN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])CCO1 ZINC000184502473 437403811 /nfs/dbraw/zinc/40/38/11/437403811.db2.gz JYFOPYPQLJVQKA-CYBMUJFWSA-N 0 3 343.405 0.687 10 5 ECBEHN NC1(C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)CCOCC1 ZINC000261746473 165234735 /nfs/dbraw/zinc/23/47/35/165234735.db2.gz UFPIWUCDVMWXGI-UHFFFAOYSA-N 0 3 334.376 0.751 10 5 ECBEHN O=c1ccc([N+](=O)[O-])cn1CCN1CCC[C@H](Cn2cncn2)C1 ZINC000090549361 436432098 /nfs/dbraw/zinc/43/20/98/436432098.db2.gz NQEPEOVHDCQYJP-ZDUSSCGKSA-N 0 3 332.364 0.760 10 5 ECBEHN Cc1nccn1C[C@H]1CCCN1C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000247030881 165150906 /nfs/dbraw/zinc/15/09/06/165150906.db2.gz MIJJJLQQCFOTKG-UKRRQHHQSA-N 0 3 334.380 0.822 10 5 ECBEHN CN(C)C[C@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000116900367 436655169 /nfs/dbraw/zinc/65/51/69/436655169.db2.gz MJXMKYATTLOIPE-NSHDSACASA-N 0 3 329.378 0.546 10 5 ECBEHN CCOCCN1CCN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C[C@@H]1C ZINC000246835853 436786388 /nfs/dbraw/zinc/78/63/88/436786388.db2.gz YLCRPIPAYIHMBT-DZGCQCFKSA-N 0 3 341.412 0.195 10 5 ECBEHN CN(C)C[C@@H]1CN(C(=O)CN(C)c2ccccc2[N+](=O)[O-])CCO1 ZINC000173523142 437054131 /nfs/dbraw/zinc/05/41/31/437054131.db2.gz XYFDEERTOBTSSU-CYBMUJFWSA-N 0 3 336.392 0.820 10 5 ECBEHN Cc1cc(C(=O)NCC(=O)N2CCN3CCC[C@H]3C2)ccc1[N+](=O)[O-] ZINC000183431586 235073147 /nfs/dbraw/zinc/07/31/47/235073147.db2.gz WWQKQNGUMPRJEM-AWEZNQCLSA-N 0 3 346.387 0.940 10 5 ECBEHN CN(C)C[C@@H]1CN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc32)CCO1 ZINC000116793521 436652359 /nfs/dbraw/zinc/65/23/59/436652359.db2.gz OOBYGBDAPHOZMI-LLVKDONJSA-N 0 3 333.348 0.874 10 5 ECBEHN CN(C)C[C@@H]1CN(CC(=O)N(C)c2ccc([N+](=O)[O-])cc2)CCO1 ZINC000155295912 224393120 /nfs/dbraw/zinc/39/31/20/224393120.db2.gz JBLKOPYRAABWOV-OAHLLOKOSA-N 0 3 336.392 0.820 10 5 ECBEHN Nc1c(C(=O)NC[C@H](O)CN2CCCCC2)cc(F)cc1[N+](=O)[O-] ZINC000160088111 225335511 /nfs/dbraw/zinc/33/55/11/225335511.db2.gz MXXQVZCUTGATRY-NSHDSACASA-N 0 3 340.355 0.893 10 5 ECBEHN C[C@@H]1CN(CCn2cc([N+](=O)[O-])ccc2=O)C[C@H]1N1CCOCC1 ZINC000245592311 436765584 /nfs/dbraw/zinc/76/55/84/436765584.db2.gz PZHKJZIEORFKAU-UKRRQHHQSA-N 0 3 336.392 0.409 10 5 ECBEHN CNS(=O)(=O)c1ccc(N2C[C@H](C)NC[C@@H]2C)c([N+](=O)[O-])c1 ZINC000261819784 165247855 /nfs/dbraw/zinc/24/78/55/165247855.db2.gz AOHOTBCUSRHNBZ-UWVGGRQHSA-N 0 3 328.394 0.690 10 5 ECBEHN CN(C)C[C@H]1CN(CC(=O)N2CCc3cc([N+](=O)[O-])ccc32)CCO1 ZINC000155257757 224385913 /nfs/dbraw/zinc/38/59/13/224385913.db2.gz WSXHVJTVYQJCOA-HNNXBMFYSA-N 0 3 348.403 0.746 10 5 ECBEHN N[C@@H](C(=O)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1)C1CCOCC1 ZINC000261667128 165222794 /nfs/dbraw/zinc/22/27/94/165222794.db2.gz GAZAZEQWIGRQFS-IUODEOHRSA-N 0 3 349.391 0.757 10 5 ECBEHN O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCC[C@H](Cn3cncn3)C2)c1 ZINC000174788077 231311182 /nfs/dbraw/zinc/31/11/82/231311182.db2.gz SJLUGINGFRCISW-JSGCOSHPSA-N 0 3 335.368 0.156 10 5 ECBEHN Nc1c(C(=O)NC[C@@H](O)CN2CCCCC2)cc(F)cc1[N+](=O)[O-] ZINC000160088242 225335593 /nfs/dbraw/zinc/33/55/93/225335593.db2.gz MXXQVZCUTGATRY-LLVKDONJSA-N 0 3 340.355 0.893 10 5 ECBEHN CCN1CCC[C@H](NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000194639770 263169208 /nfs/dbraw/zinc/16/92/08/263169208.db2.gz BSEQXVWPKCPSGB-ZDUSSCGKSA-N 0 3 334.376 0.925 10 5 ECBEHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CCC(Cn3cccn3)CC2)c1 ZINC000174784850 231310921 /nfs/dbraw/zinc/31/09/21/231310921.db2.gz IUXCXEBKQFKCQS-OAHLLOKOSA-N 0 3 334.380 0.761 10 5 ECBEHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CC[C@H](Oc3cccnc3)C2)c1 ZINC000246974438 165148549 /nfs/dbraw/zinc/14/85/49/165148549.db2.gz XXPQQAWTPLBQHT-HIFRSBDPSA-N 0 3 333.348 0.701 10 5 ECBEHN CNS(=O)(=O)c1ccc(N2C[C@@H](C)NC[C@@H]2C)c([N+](=O)[O-])c1 ZINC000261819790 436890916 /nfs/dbraw/zinc/89/09/16/436890916.db2.gz AOHOTBCUSRHNBZ-ZJUUUORDSA-N 0 3 328.394 0.690 10 5 ECBEHN CN(C)C[C@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CCO1 ZINC000185807883 437450398 /nfs/dbraw/zinc/45/03/98/437450398.db2.gz MHQOZTCHEGLCAT-LBPRGKRZSA-N 0 3 329.378 0.546 10 5 ECBEHN Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCO[C@H](CN(C)C)C1 ZINC000116900174 221009009 /nfs/dbraw/zinc/00/90/09/221009009.db2.gz GAKRELFVZROZNY-GFCCVEGCSA-N 0 3 343.405 0.854 10 5 ECBEHN O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)N1CCN2CCC[C@@H]2C1 ZINC000195319877 165078457 /nfs/dbraw/zinc/07/84/57/165078457.db2.gz WFNDGSDPTKEGCX-CQSZACIVSA-N 0 3 332.360 0.631 10 5 ECBEHN CN(C)C[C@H]1CN(C[C@@H](O)COc2ccccc2[N+](=O)[O-])CCO1 ZINC000248373877 165172351 /nfs/dbraw/zinc/17/23/51/165172351.db2.gz MECJCEXBECKJQO-KGLIPLIRSA-N 0 3 339.392 0.597 10 5 ECBEHN Cc1nn(CCC(=O)N2CCO[C@@H](CN(C)C)C2)c(C)c1[N+](=O)[O-] ZINC000116785186 274869347 /nfs/dbraw/zinc/86/93/47/274869347.db2.gz DGYXZCOXKHYVMP-ZDUSSCGKSA-N 0 3 339.396 0.587 10 5 ECBEHN CN(C)C[C@@H]1CN(C(=O)c2cc(F)cc([N+](=O)[O-])c2N)CCO1 ZINC000116791185 436651169 /nfs/dbraw/zinc/65/11/69/436651169.db2.gz PJTXHRQFNQXGMW-SNVBAGLBSA-N 0 3 326.328 0.719 10 5 ECBEHN O=C(COc1cccc([N+](=O)[O-])c1)NC[C@@H](O)CN1CCCCC1 ZINC000159974527 436866714 /nfs/dbraw/zinc/86/67/14/436866714.db2.gz QCJYIVOCNYZUQA-CQSZACIVSA-N 0 3 337.376 0.937 10 5 ECBEHN CN(C)C[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)CCO1 ZINC000116900683 221008951 /nfs/dbraw/zinc/00/89/51/221008951.db2.gz KHNGHJFKIWGWIQ-NSHDSACASA-N 0 3 347.368 0.685 10 5 ECBEHN CC[C@H](O)CN1CCN(C(=O)c2[nH]nc3ccc([N+](=O)[O-])cc32)CC1 ZINC000106397398 436593691 /nfs/dbraw/zinc/59/36/91/436593691.db2.gz WXPOZFAYEGZMLH-LBPRGKRZSA-N 0 3 347.375 1.000 10 5 ECBEHN Cc1nn(CCC(=O)N2CCO[C@H](CN(C)C)C2)c(C)c1[N+](=O)[O-] ZINC000116785185 436651281 /nfs/dbraw/zinc/65/12/81/436651281.db2.gz DGYXZCOXKHYVMP-CYBMUJFWSA-N 0 3 339.396 0.587 10 5 ECBEHN