smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])c[nH]c3=O)cc2)CC1 ZINC000011951213 539539524 /nfs/dbraw/zinc/53/95/24/539539524.db2.gz RZESJOVFEBGMJD-UHFFFAOYSA-N 0 3 371.397 2.090 50 5 FEBAHN CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@H]12 ZINC000035870413 539984056 /nfs/dbraw/zinc/98/40/56/539984056.db2.gz PLRDNPWFGBHDEC-PKOBYXMFSA-N 0 3 372.469 2.336 50 5 FEBAHN COc1cc([C@@H]2NC(=O)CCC2[N+](=O)[O-])cc(Br)c1OC ZINC000002459179 204039786 /nfs/dbraw/zinc/03/97/86/204039786.db2.gz UXKRIFRARWHSDM-SKDRFNHKSA-N 0 3 359.176 2.063 50 5 FEBAHN C[C@H](NC[C@H](O)COc1ccc([N+](=O)[O-])cc1)[C@H]1COc2ccccc2O1 ZINC000004765169 204161742 /nfs/dbraw/zinc/16/17/42/204161742.db2.gz NNUQEVKCLAMJAN-ZUEVXXBESA-N 0 3 374.393 2.153 50 5 FEBAHN CN1C[C@@H](c2ccccc2)[C@H](NC(=O)COc2ccc([N+](=O)[O-])cc2)C1 ZINC000095448269 542970189 /nfs/dbraw/zinc/97/01/89/542970189.db2.gz WIPWDBURFAJREA-ZWKOTPCHSA-N 0 3 355.394 2.188 50 5 FEBAHN Cc1ncc([N+](=O)[O-])cc1C(=O)NCCCN1CCc2ccccc2C1 ZINC000040074202 540005613 /nfs/dbraw/zinc/00/56/13/540005613.db2.gz PCVGNHGBIGAAER-UHFFFAOYSA-N 0 3 354.410 2.476 50 5 FEBAHN O=[N+]([O-])c1ccc(OC[C@@H](O)CNC[C@H]2OCCc3ccccc32)cc1 ZINC000004350531 204134725 /nfs/dbraw/zinc/13/47/25/204134725.db2.gz PAVLJSHQPCIAPU-QFBILLFUSA-N 0 3 358.394 2.238 50 5 FEBAHN COc1c2c(cc3c1[C@@H](CC([O-])=C1CCOC1=O)[N+](C)(C)CC3)OCO2 ZINC000103938808 206236541 /nfs/dbraw/zinc/23/65/41/206236541.db2.gz JGXPEYVSPZHZPO-CYBMUJFWSA-O 0 3 362.402 2.247 50 5 FEBAHN CN(C)C[C@@H]1CCCN1c1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-] ZINC000079096158 542498894 /nfs/dbraw/zinc/49/88/94/542498894.db2.gz QKNSUZULDZPZLX-AWEZNQCLSA-N 0 3 357.414 2.090 50 5 FEBAHN CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@@H]12 ZINC000169681800 546160146 /nfs/dbraw/zinc/16/01/46/546160146.db2.gz PLRDNPWFGBHDEC-HKUYNNGSSA-N 0 3 372.469 2.336 50 5 FEBAHN COc1cc([C@@H]2NC(=O)CCC2[N+](=O)[O-])c(OC)cc1Br ZINC000002792858 204058816 /nfs/dbraw/zinc/05/88/16/204058816.db2.gz FWYZKWZWVRHMPG-ZANVPECISA-N 0 3 359.176 2.063 50 5 FEBAHN COc1c2c(cc3c1[C@H](CC([O-])=C1CCOC1=O)[N+](C)(C)CC3)OCO2 ZINC000103938803 206236051 /nfs/dbraw/zinc/23/60/51/206236051.db2.gz JGXPEYVSPZHZPO-ZDUSSCGKSA-O 0 3 362.402 2.247 50 5 FEBAHN CN(C)CCNc1ccc(-c2n[nH]c(=O)c3ccccc32)cc1[N+](=O)[O-] ZINC000003908820 204115583 /nfs/dbraw/zinc/11/55/83/204115583.db2.gz SDWLYVXREUSDDA-UHFFFAOYSA-N 0 3 353.382 2.472 50 5 FEBAHN N[C@@H]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc(F)ccc21 ZINC000170615017 546165394 /nfs/dbraw/zinc/16/53/94/546165394.db2.gz SVWYOZSBWIKVRL-CQSZACIVSA-N 0 3 351.359 2.333 50 5 FEBAHN C[C@@H](CNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](C)C1 ZINC000058167294 209861578 /nfs/dbraw/zinc/86/15/78/209861578.db2.gz HJHSVHLABUXQHV-KGLIPLIRSA-N 0 3 355.460 2.135 50 5 FEBAHN O=[N+]([O-])c1ccc([C@@H](O)[C@H](CO)NCCOc2ccc(Cl)cc2)cc1 ZINC000084392640 527377367 /nfs/dbraw/zinc/37/73/67/527377367.db2.gz CBBOIMMZGLEBKH-DLBZAZTESA-N 0 3 366.801 2.311 50 5 FEBAHN CN1CCN(C2(CNC(=O)c3cccc([N+](=O)[O-])c3)CCCCC2)CC1 ZINC000027744295 539815652 /nfs/dbraw/zinc/81/56/52/539815652.db2.gz JXAKRXRTYBQQQF-UHFFFAOYSA-N 0 3 360.458 2.275 50 5 FEBAHN C[NH+](C)C1(C[N-]S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])CCCC1 ZINC000041630854 208287680 /nfs/dbraw/zinc/28/76/80/208287680.db2.gz SYJGYEWHXFNZFU-UHFFFAOYSA-N 0 3 361.851 2.401 50 5 FEBAHN COc1cccc(NC(=O)c2ccc(N3CCNCC3)c([N+](=O)[O-])c2)c1 ZINC000004978063 539397703 /nfs/dbraw/zinc/39/77/03/539397703.db2.gz TUMWCDYVJUCINJ-UHFFFAOYSA-N 0 3 356.382 2.265 50 5 FEBAHN CCOc1cc([C@@H]2NC(=O)CCC2[N+](=O)[O-])cc(Br)c1OC ZINC000001074893 219365015 /nfs/dbraw/zinc/36/50/15/219365015.db2.gz KRRBMLDLDVJQPZ-MFKMUULPSA-N 0 3 373.203 2.453 50 5 FEBAHN CCOc1cc([C@H]2NC(=O)CCC2[N+](=O)[O-])cc(Br)c1OC ZINC000001074895 206859567 /nfs/dbraw/zinc/85/95/67/206859567.db2.gz KRRBMLDLDVJQPZ-ZWNOBZJWSA-N 0 3 373.203 2.453 50 5 FEBAHN CN(C)CCNc1ncccc1CNC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000080773797 542607429 /nfs/dbraw/zinc/60/74/29/542607429.db2.gz VPMLPVXKQDACOS-UHFFFAOYSA-N 0 3 358.402 2.285 50 5 FEBAHN Cc1ccc(-n2c(O)c3onc(-c4cccc([N+](=O)[O-])c4)c3c2O)cc1 ZINC000006922894 539441692 /nfs/dbraw/zinc/44/16/92/539441692.db2.gz KDUOFNLMQJKNAU-GDBMZVCRSA-N 0 3 351.318 2.196 50 5 FEBAHN Cc1ccc(-n2c(O)c3onc(-c4cccc([N+](=O)[O-])c4)c3c2O)cc1 ZINC000103561839 543114214 /nfs/dbraw/zinc/11/42/14/543114214.db2.gz KDUOFNLMQJKNAU-HOCLYGCPSA-N 0 3 351.318 2.196 50 5 FEBAHN COc1ccc2c(c1)[C@@H](N)CCN2S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000170615014 546165995 /nfs/dbraw/zinc/16/59/95/546165995.db2.gz DZYWYKZZHMWKAA-HNNXBMFYSA-N 0 3 363.395 2.202 50 5 FEBAHN C[C@@H](CNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)N1CCC[C@H](C)C1 ZINC000058167295 540830773 /nfs/dbraw/zinc/83/07/73/540830773.db2.gz HJHSVHLABUXQHV-KBPBESRZSA-N 0 3 355.460 2.135 50 5 FEBAHN O=[N+]([O-])c1cccc(CNCCSc2nnnn2-c2ccccc2)c1 ZINC000007540289 207198464 /nfs/dbraw/zinc/19/84/64/207198464.db2.gz YBTYXDIVLZDLBT-UHFFFAOYSA-N 0 3 356.411 2.452 50 5 FEBAHN CN(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12 ZINC000002957471 539356988 /nfs/dbraw/zinc/35/69/88/539356988.db2.gz BXYDVWIAGDJBEC-UHFFFAOYSA-N 0 3 360.417 2.292 50 5 in-vitro FEBAHN CC(C)C[C@@H](C[NH3+])[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000225478196 548734836 /nfs/dbraw/zinc/73/48/36/548734836.db2.gz ZVFDHCJUPZSYCF-VIFPVBQESA-N 0 3 369.365 2.265 50 5 FEBAHN CC(=O)c1ccc(N2CCC(CN3CCN(C)CC3)CC2)c([N+](=O)[O-])c1 ZINC000057151544 136128213 /nfs/dbraw/zinc/12/82/13/136128213.db2.gz WNGPRIYAGNKJFQ-UHFFFAOYSA-N 0 3 360.458 2.261 50 5 FEBAHN CN1CCN(C2(CNC(=O)c3ccc([N+](=O)[O-])cc3)CCCCC2)CC1 ZINC000008673742 539489880 /nfs/dbraw/zinc/48/98/80/539489880.db2.gz CZISWAXVKJTPDY-UHFFFAOYSA-N 0 3 360.458 2.275 50 5 FEBAHN CCOc1c(Br)cc([C@@H]2NC(=O)CCC2[N+](=O)[O-])cc1OC ZINC000002459183 539348628 /nfs/dbraw/zinc/34/86/28/539348628.db2.gz SKJQOHGNTLIWTN-GWCFXTLKSA-N 0 3 373.203 2.453 50 5 FEBAHN CN(Cc1ccc2c(c1)OCO2)C[C@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000026715660 539791915 /nfs/dbraw/zinc/79/19/15/539791915.db2.gz RGHZPKPOONXTSA-HNNXBMFYSA-N 0 3 360.366 2.195 50 5 FEBAHN Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1CCN(C(C)(C)C)CC1 ZINC000040156741 540008040 /nfs/dbraw/zinc/00/80/40/540008040.db2.gz PFXRDKIQEBBHNX-UHFFFAOYSA-N 0 3 355.460 2.444 50 5 FEBAHN CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@@H]12 ZINC000169681799 546160168 /nfs/dbraw/zinc/16/01/68/546160168.db2.gz PLRDNPWFGBHDEC-MJGOQNOKSA-N 0 3 372.469 2.336 50 5 FEBAHN Cc1ccc(-n2c(O)c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)cc1 ZINC000103625445 543115726 /nfs/dbraw/zinc/11/57/26/543115726.db2.gz FAGLVIMPTPTPBH-HOCLYGCPSA-N 0 3 351.318 2.196 50 5 FEBAHN C[C@H](NC[C@@H](O)COc1ccc([N+](=O)[O-])cc1)[C@H]1COc2ccccc2O1 ZINC000245256091 210210867 /nfs/dbraw/zinc/21/08/67/210210867.db2.gz NNUQEVKCLAMJAN-ZBQZNYHESA-N 0 3 374.393 2.153 50 5 FEBAHN CCC(CC)[C@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1OC)N(C)C ZINC000096998326 222149903 /nfs/dbraw/zinc/14/99/03/222149903.db2.gz GHLCQCGXKCEQFT-AWEZNQCLSA-N 0 3 373.475 2.248 50 5 FEBAHN CCC(CC)[C@H](CNS(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-])N(C)C ZINC000097166144 222165719 /nfs/dbraw/zinc/16/57/19/222165719.db2.gz HHEPDICLHAHRBA-HNNXBMFYSA-N 0 3 373.475 2.248 50 5 FEBAHN CN1CCN(CCCNc2c3ccccc3sc(=O)c2[N+](=O)[O-])CC1 ZINC000003900642 539374233 /nfs/dbraw/zinc/37/42/33/539374233.db2.gz ZABIUTKHDUYZCF-UHFFFAOYSA-N 0 3 362.455 2.219 50 5 FEBAHN Cc1noc2nc(-c3cccc([N+](=O)[O-])c3)cc(C(=O)NCCN(C)C)c12 ZINC000036618538 539991476 /nfs/dbraw/zinc/99/14/76/539991476.db2.gz JZNKGHFLSZQJGO-UHFFFAOYSA-N 0 3 369.381 2.398 50 5 FEBAHN COc1ccc(S(=O)(=O)NC[C@H](C(C)C)N2CCCC2)cc1[N+](=O)[O-] ZINC000097139894 222163703 /nfs/dbraw/zinc/16/37/03/222163703.db2.gz LQZCFNRSCMYVIM-OAHLLOKOSA-N 0 3 371.459 2.002 50 5 FEBAHN C[C@@H](CN1C[C@H](C)C[C@H](C)C1)NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000107075957 222390265 /nfs/dbraw/zinc/39/02/65/222390265.db2.gz UDYBCCDHCNHRCR-MJBXVCDLSA-N 0 3 355.460 2.240 50 5 FEBAHN COc1ccc(S(=O)(=O)NC[C@@H](C(C)C)N2CCCC2)cc1[N+](=O)[O-] ZINC000097139896 222162845 /nfs/dbraw/zinc/16/28/45/222162845.db2.gz LQZCFNRSCMYVIM-HNNXBMFYSA-N 0 3 371.459 2.002 50 5 FEBAHN CN1C[C@@H](NC(=O)COc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)C1 ZINC000095448268 542969982 /nfs/dbraw/zinc/96/99/82/542969982.db2.gz WIPWDBURFAJREA-QZTJIDSGSA-N 0 3 355.394 2.188 50 5 FEBAHN C[C@H](NC[C@@H](O)COc1ccc([N+](=O)[O-])cc1)[C@@H]1COc2ccccc2O1 ZINC000013511699 539587716 /nfs/dbraw/zinc/58/77/16/539587716.db2.gz NNUQEVKCLAMJAN-OHNRDTAOSA-N 0 3 374.393 2.153 50 5 FEBAHN CCc1ccc([C@@H](CNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)N(C)C)cc1 ZINC000027596086 539811144 /nfs/dbraw/zinc/81/11/44/539811144.db2.gz HJPRDFHRHKTADW-QGZVFWFLSA-N 0 3 373.457 2.390 50 5 FEBAHN CCOc1c(Br)cc([C@H]2NC(=O)CCC2[N+](=O)[O-])cc1OC ZINC000002459186 204039683 /nfs/dbraw/zinc/03/96/83/204039683.db2.gz SKJQOHGNTLIWTN-ZWNOBZJWSA-N 0 3 373.203 2.453 50 5 FEBAHN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCCN1CCC(C)CC1 ZINC000010541019 206280502 /nfs/dbraw/zinc/28/05/02/206280502.db2.gz ALZIBKKPAQNCIM-UHFFFAOYSA-N 0 3 355.460 2.304 50 5 FEBAHN O=[N+]([O-])c1ccc(N2CCNCC2)cc1N1CCN(c2ccccc2)CC1 ZINC000004674095 132387075 /nfs/dbraw/zinc/38/70/75/132387075.db2.gz WYPAPJUZTDQHCB-UHFFFAOYSA-N 0 3 367.453 2.331 50 5 FEBAHN O=[N+]([O-])c1ccccc1OC[C@H](O)CNC[C@@H]1OCCc2ccccc21 ZINC000004996911 539398522 /nfs/dbraw/zinc/39/85/22/539398522.db2.gz LUXPIWUVQHWOHJ-BEFAXECRSA-N 0 3 358.394 2.238 50 5 FEBAHN Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NCC1(N(C)C)CCCCC1 ZINC000040105606 540006390 /nfs/dbraw/zinc/00/63/90/540006390.db2.gz LPPQCLCSYDUPNM-UHFFFAOYSA-N 0 3 355.460 2.446 50 5 FEBAHN Cn1ncc([N+](=O)[O-])c1C(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 ZINC000004653784 204151894 /nfs/dbraw/zinc/15/18/94/204151894.db2.gz DQSVRBDIHPAYGX-UHFFFAOYSA-N 0 3 373.457 2.055 50 5 FEBAHN O=[N+]([O-])c1ccc(OC[C@@H](O)CNC[C@@H]2OCCc3ccccc32)cc1 ZINC000004350534 204134089 /nfs/dbraw/zinc/13/40/89/204134089.db2.gz PAVLJSHQPCIAPU-LPHOPBHVSA-N 0 3 358.394 2.238 50 5 FEBAHN Cc1ccc(-n2c(O)c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)cc1 ZINC000100873439 543025876 /nfs/dbraw/zinc/02/58/76/543025876.db2.gz FAGLVIMPTPTPBH-ZBFHGGJFSA-N 0 3 351.318 2.196 50 5 FEBAHN COc1ccc([N+](=O)[O-])cc1NC(=O)CCN(CCO)Cc1ccccc1 ZINC000002764938 204055373 /nfs/dbraw/zinc/05/53/73/204055373.db2.gz LQOIKXJMTCDVOQ-UHFFFAOYSA-N 0 3 373.409 2.427 50 5 FEBAHN C[C@H](CNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](C)C1 ZINC000109045525 206247157 /nfs/dbraw/zinc/24/71/57/206247157.db2.gz HJHSVHLABUXQHV-ZIAGYGMSSA-N 0 3 355.460 2.135 50 5 FEBAHN O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)NCCOc2ccc(Cl)cc2)cc1 ZINC000084392637 527378656 /nfs/dbraw/zinc/37/86/56/527378656.db2.gz CBBOIMMZGLEBKH-SJORKVTESA-N 0 3 366.801 2.311 50 5 FEBAHN CN(C)CCNc1ccc(-c2nn(C)c(=O)c3ccccc32)cc1[N+](=O)[O-] ZINC000004164466 204124636 /nfs/dbraw/zinc/12/46/36/204124636.db2.gz DPSCHHXSBYZRON-UHFFFAOYSA-N 0 3 367.409 2.482 50 5 FEBAHN CN1C[C@H](NC(=O)COc2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2)C1 ZINC000108146319 543283181 /nfs/dbraw/zinc/28/31/81/543283181.db2.gz WIPWDBURFAJREA-ROUUACIJSA-N 0 3 355.394 2.188 50 5 FEBAHN O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)NCCOc2ccc(Cl)cc2)cc1 ZINC000084392638 527377355 /nfs/dbraw/zinc/37/73/55/527377355.db2.gz CBBOIMMZGLEBKH-IAGOWNOFSA-N 0 3 366.801 2.311 50 5 FEBAHN CCC(CC)[C@@H](CNS(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-])N(C)C ZINC000097166143 209174405 /nfs/dbraw/zinc/17/44/05/209174405.db2.gz HHEPDICLHAHRBA-OAHLLOKOSA-N 0 3 373.475 2.248 50 5 FEBAHN COc1ccc(NC(=O)c2ccc(N3CCNCC3)c([N+](=O)[O-])c2)cc1 ZINC000004998210 518157890 /nfs/dbraw/zinc/15/78/90/518157890.db2.gz QSPWYVCGPVYLEN-UHFFFAOYSA-N 0 3 356.382 2.265 50 5 FEBAHN O=[N+]([O-])c1ccc(CNCCSc2nnnn2-c2ccccc2)cc1 ZINC000057256243 540782260 /nfs/dbraw/zinc/78/22/60/540782260.db2.gz UGMCWCRWIGODFN-UHFFFAOYSA-N 0 3 356.411 2.452 50 5 FEBAHN CN(Cc1ccc2c(c1)OCO2)C[C@@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000026715656 539792036 /nfs/dbraw/zinc/79/20/36/539792036.db2.gz RGHZPKPOONXTSA-OAHLLOKOSA-N 0 3 360.366 2.195 50 5 FEBAHN O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)NCCOc2ccc(Cl)cc2)cc1 ZINC000084392639 527379181 /nfs/dbraw/zinc/37/91/81/527379181.db2.gz CBBOIMMZGLEBKH-IRXDYDNUSA-N 0 3 366.801 2.311 50 5 FEBAHN COc1cc([C@H]2NC(=O)CCC2[N+](=O)[O-])c(OC)cc1Br ZINC000000718771 539332451 /nfs/dbraw/zinc/33/24/51/539332451.db2.gz FWYZKWZWVRHMPG-TVQRCGJNSA-N 0 3 359.176 2.063 50 5 FEBAHN COc1cc([C@H]2NC(=O)CCC2[N+](=O)[O-])cc(Br)c1OC ZINC000002459180 539348757 /nfs/dbraw/zinc/34/87/57/539348757.db2.gz UXKRIFRARWHSDM-BXKDBHETSA-N 0 3 359.176 2.063 50 5 FEBAHN COCCCN(C)CCNC(=O)c1cc(SC)c(OC)cc1[N+](=O)[O-] ZINC000076022930 542225863 /nfs/dbraw/zinc/22/58/63/542225863.db2.gz KRZZUCPUPNDAQY-UHFFFAOYSA-N 0 3 371.459 2.023 50 5 FEBAHN COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCNCC2)cc1 ZINC000004984053 132825810 /nfs/dbraw/zinc/82/58/10/132825810.db2.gz MKBGKABMPIXUIM-UHFFFAOYSA-N 0 3 356.382 2.265 50 5 FEBAHN Cc1ccc(-n2c(O)c3onc(-c4cccc([N+](=O)[O-])c4)c3c2O)cc1 ZINC000101089740 209220209 /nfs/dbraw/zinc/22/02/09/209220209.db2.gz KDUOFNLMQJKNAU-ZBFHGGJFSA-N 0 3 351.318 2.196 50 5 FEBAHN COc1cc([C@@H]2NC(=O)CCC2[N+](=O)[O-])c(OC)cc1Br ZINC000000718772 539332505 /nfs/dbraw/zinc/33/25/05/539332505.db2.gz FWYZKWZWVRHMPG-RNCFNFMXSA-N 0 3 359.176 2.063 50 5 FEBAHN C[C@H](CN1C[C@H](C)C[C@@H](C)C1)NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000075109592 542153163 /nfs/dbraw/zinc/15/31/63/542153163.db2.gz UDYBCCDHCNHRCR-MGPQQGTHSA-N 0 3 355.460 2.240 50 5 FEBAHN O=[N+]([O-])c1ccccc1OC[C@@H](O)CNC[C@@H]1OCCc2ccccc21 ZINC000004996905 539398425 /nfs/dbraw/zinc/39/84/25/539398425.db2.gz LUXPIWUVQHWOHJ-KXBFYZLASA-N 0 3 358.394 2.238 50 5 FEBAHN CN(C)CCNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(Cl)c2)n1 ZINC000004306313 539381616 /nfs/dbraw/zinc/38/16/16/539381616.db2.gz QGLXFFXXKYQWEU-UHFFFAOYSA-N 0 3 351.798 2.338 50 5 FEBAHN CCCn1c2ccccc2c([O-])c(C(=O)NCC[N+](C)(CC)CC)c1=O ZINC000006075976 539421163 /nfs/dbraw/zinc/42/11/63/539421163.db2.gz AFFGNZWMGFDHKO-UHFFFAOYSA-O 0 3 360.478 2.333 50 5 FEBAHN CN(C)Cc1ccccc1CNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000009917311 210857244 /nfs/dbraw/zinc/85/72/44/210857244.db2.gz HGBJQNHTOJZWLI-UHFFFAOYSA-N 0 3 371.393 2.358 50 5 FEBAHN O=[N+]([O-])c1ccc(CCN2CCC(c3nnc4cnccn43)CC2)cc1 ZINC000089787459 221742842 /nfs/dbraw/zinc/74/28/42/221742842.db2.gz OZZNLCJSOIBEKJ-UHFFFAOYSA-N 0 3 352.398 2.455 50 5 FEBAHN C[C@@H](CN1C[C@H](C)C[C@@H](C)C1)NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000107075960 222389495 /nfs/dbraw/zinc/38/94/95/222389495.db2.gz UDYBCCDHCNHRCR-MCIONIFRSA-N 0 3 355.460 2.240 50 5 FEBAHN COc1cc([C@H]2NC(=O)CCC2[N+](=O)[O-])c(OC)cc1Br ZINC000000718773 210266424 /nfs/dbraw/zinc/26/64/24/210266424.db2.gz FWYZKWZWVRHMPG-NOZJJQNGSA-N 0 3 359.176 2.063 50 5 FEBAHN CCc1ccc([C@H](CNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)N(C)C)cc1 ZINC000027596089 539811542 /nfs/dbraw/zinc/81/15/42/539811542.db2.gz HJPRDFHRHKTADW-KRWDZBQOSA-N 0 3 373.457 2.390 50 5 FEBAHN C[C@H](CN1C[C@H](C)C[C@H](C)C1)NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000075109590 542153425 /nfs/dbraw/zinc/15/34/25/542153425.db2.gz UDYBCCDHCNHRCR-HZSPNIEDSA-N 0 3 355.460 2.240 50 5 FEBAHN CN(C)c1n[nH]c(C2CCN(CCOc3cccc([N+](=O)[O-])c3)CC2)n1 ZINC000225844596 548745160 /nfs/dbraw/zinc/74/51/60/548745160.db2.gz CYJBGSCROOFJBG-UHFFFAOYSA-N 0 3 360.418 2.037 50 5 FEBAHN CCOc1c(Br)cc([C@H]2NC(=O)CCC2[N+](=O)[O-])cc1OC ZINC000002459184 210399212 /nfs/dbraw/zinc/39/92/12/210399212.db2.gz SKJQOHGNTLIWTN-GXFFZTMASA-N 0 3 373.203 2.453 50 5 FEBAHN COc1ccc2c(c1)[C@H](N)CCN2S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000170615013 546165616 /nfs/dbraw/zinc/16/56/16/546165616.db2.gz DZYWYKZZHMWKAA-OAHLLOKOSA-N 0 3 363.395 2.202 50 5 FEBAHN COc1cc([C@@H]2NC(=O)CCC2[N+](=O)[O-])cc(Br)c1OC ZINC000002459177 539348825 /nfs/dbraw/zinc/34/88/25/539348825.db2.gz UXKRIFRARWHSDM-CABZTGNLSA-N 0 3 359.176 2.063 50 5 FEBAHN COc1cc([C@H]2NC(=O)CCC2[N+](=O)[O-])cc(Br)c1OC ZINC000002459178 539349143 /nfs/dbraw/zinc/34/91/43/539349143.db2.gz UXKRIFRARWHSDM-JOYOIKCWSA-N 0 3 359.176 2.063 50 5 FEBAHN CCOc1c(Br)cc([C@@H]2NC(=O)CCC2[N+](=O)[O-])cc1OC ZINC000002459185 210399719 /nfs/dbraw/zinc/39/97/19/210399719.db2.gz SKJQOHGNTLIWTN-MFKMUULPSA-N 0 3 373.203 2.453 50 5 FEBAHN CCOc1cc([C@H]2NC(=O)CCC2[N+](=O)[O-])cc(Br)c1OC ZINC000001074891 210312903 /nfs/dbraw/zinc/31/29/03/210312903.db2.gz KRRBMLDLDVJQPZ-GXFFZTMASA-N 0 3 373.203 2.453 50 5 FEBAHN N[C@H]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc(F)ccc21 ZINC000170615016 546165937 /nfs/dbraw/zinc/16/59/37/546165937.db2.gz SVWYOZSBWIKVRL-AWEZNQCLSA-N 0 3 351.359 2.333 50 5 FEBAHN Cc1nn(-c2cc(N3CCNCC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12 ZINC000004140771 539377251 /nfs/dbraw/zinc/37/72/51/539377251.db2.gz YURMHQVMAHPAHE-UHFFFAOYSA-N 0 3 365.393 2.012 50 5 FEBAHN C[C@H](NC[C@H](O)COc1ccc([N+](=O)[O-])cc1)[C@@H]1COc2ccccc2O1 ZINC000004765161 219605716 /nfs/dbraw/zinc/60/57/16/219605716.db2.gz NNUQEVKCLAMJAN-RFUYNDQBSA-N 0 3 374.393 2.153 50 5 FEBAHN O=C(NCCN1CCCCC1)c1ccc2nc3ccccc3c(=O)n2c1 ZINC000057477755 221089746 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CCOC(=O)c1cc(C(=O)NC2CCN(C3CC3)CC2)cc([N+](=O)[O-])c1 ZINC000029091230 539842803 /nfs/dbraw/zinc/84/28/03/539842803.db2.gz JJMBRMKDOOHKAZ-UHFFFAOYSA-N 0 3 361.398 2.128 50 5 FEBAHN CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@H]12 ZINC000035870412 539984200 /nfs/dbraw/zinc/98/42/00/539984200.db2.gz PLRDNPWFGBHDEC-IEBWSBKVSA-N 0 3 372.469 2.336 50 5 FEBAHN C[C@H](CNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)N1CCC[C@H](C)C1 ZINC000109045528 543312471 /nfs/dbraw/zinc/31/24/71/543312471.db2.gz HJHSVHLABUXQHV-UONOGXRCSA-N 0 3 355.460 2.135 50 5 FEBAHN CC(C)C[C@H](C[NH3+])[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000225478235 548735230 /nfs/dbraw/zinc/73/52/30/548735230.db2.gz ZVFDHCJUPZSYCF-SECBINFHSA-N 0 3 369.365 2.265 50 5 FEBAHN O=[N+]([O-])c1ccccc1OC[C@H](O)CNC[C@H]1OCCc2ccccc21 ZINC000004996909 539398714 /nfs/dbraw/zinc/39/87/14/539398714.db2.gz LUXPIWUVQHWOHJ-DNVCBOLYSA-N 0 3 358.394 2.238 50 5 FEBAHN CN(C)C[C@H]1CCCN1c1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-] ZINC000079096151 542499328 /nfs/dbraw/zinc/49/93/28/542499328.db2.gz QKNSUZULDZPZLX-CQSZACIVSA-N 0 3 357.414 2.090 50 5 FEBAHN CN1C[C@H](NC(=O)COc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)C1 ZINC000222029238 568111279 /nfs/dbraw/zinc/11/12/79/568111279.db2.gz WIPWDBURFAJREA-MSOLQXFVSA-N 0 3 355.394 2.188 50 5 FEBAHN