smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCC[C@H]1C(=O)N1CCN(c2ncc([N+](=O)[O-])s2)CC1 ZINC000192494681 437678578 /nfs/dbraw/zinc/67/85/78/437678578.db2.gz MDZGMDMUHUAKMF-JTQLQIEISA-N 0 3 325.394 0.794 50 5 ECBAHN COc1cc([N+](=O)[O-])ccc1NC(=O)CNC1(CO)CCOCC1 ZINC000069737345 203042429 /nfs/dbraw/zinc/04/24/29/203042429.db2.gz LSVQFTBZZWDUCQ-UHFFFAOYSA-N 0 3 339.348 0.673 50 5 ECBAHN C[NH+](C)CCCN[C@@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)[O-] ZINC000054095913 214215823 /nfs/dbraw/zinc/21/58/23/214215823.db2.gz DSKLWVLQBRMYOB-ZDUSSCGKSA-N 0 3 338.364 0.918 50 5 ECBAHN Cc1ccc(OC[C@H](O)CN2CCC(C(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000000119231 258047553 /nfs/dbraw/zinc/04/75/53/258047553.db2.gz SKRBYZSAQPFRPY-CYBMUJFWSA-N 0 3 337.376 0.840 50 5 ECBAHN COc1ccccc1[C@@H](c1c(N)n(C)c(=O)n(C)c1=O)C(C)[N+](=O)[O-] ZINC000000102906 295386064 /nfs/dbraw/zinc/38/60/64/295386064.db2.gz MFFVYROVQWNVBE-CABZTGNLSA-N 0 3 348.359 0.472 50 5 ECBAHN CCN1CCN(CCNc2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1 ZINC000031784519 436232480 /nfs/dbraw/zinc/23/24/80/436232480.db2.gz NOCDEZJTWZNCTB-UHFFFAOYSA-N 0 3 346.391 0.652 50 5 ECBAHN CN(C)CCN(CCOCCO)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000070040479 435986607 /nfs/dbraw/zinc/98/66/07/435986607.db2.gz XMTYDULTTVEYLD-UHFFFAOYSA-N 0 3 340.380 0.999 50 5 ECBAHN COc1ccccc1[C@H](c1c(N)n(C)c(=O)n(C)c1=O)C(C)[N+](=O)[O-] ZINC000000102914 435950224 /nfs/dbraw/zinc/95/02/24/435950224.db2.gz MFFVYROVQWNVBE-JOYOIKCWSA-N 0 3 348.359 0.472 50 5 ECBAHN CN(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@H]12 ZINC000035870152 289164304 /nfs/dbraw/zinc/16/43/04/289164304.db2.gz GEYPXBGSBGJVRY-GOEBONIOSA-N 0 3 348.403 0.650 50 5 ECBAHN CN1CCC[C@@H]1C(=O)N1CCN(c2ncc([N+](=O)[O-])s2)CC1 ZINC000192494666 437677055 /nfs/dbraw/zinc/67/70/55/437677055.db2.gz MDZGMDMUHUAKMF-SNVBAGLBSA-N 0 3 325.394 0.794 50 5 ECBAHN C[NH+](C)CCCN[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)[O-] ZINC000054095916 214215086 /nfs/dbraw/zinc/21/50/86/214215086.db2.gz DSKLWVLQBRMYOB-CYBMUJFWSA-N 0 3 338.364 0.918 50 5 ECBAHN COc1ccccc1[C@H](c1c(N)n(C)c(=O)n(C)c1=O)C(C)[N+](=O)[O-] ZINC000000102916 435949136 /nfs/dbraw/zinc/94/91/36/435949136.db2.gz MFFVYROVQWNVBE-BXKDBHETSA-N 0 3 348.359 0.472 50 5 ECBAHN COCCN(CCOC)C[C@@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000007063778 210755950 /nfs/dbraw/zinc/75/59/50/210755950.db2.gz YWJNBOUTFUCVKE-CQSZACIVSA-N 0 3 328.365 0.929 50 5 ECBAHN COc1cc(C(=O)NCCCN2CCN(C)CC2)ccc1[N+](=O)[O-] ZINC000078498231 217063616 /nfs/dbraw/zinc/06/36/16/217063616.db2.gz HFAKAFQNYCEWLC-UHFFFAOYSA-N 0 3 336.392 0.971 50 5 ECBAHN COc1ccccc1[C@@H](c1c(N)n(C)c(=O)n(C)c1=O)C(C)[N+](=O)[O-] ZINC000000102909 295386240 /nfs/dbraw/zinc/38/62/40/295386240.db2.gz MFFVYROVQWNVBE-SKDRFNHKSA-N 0 3 348.359 0.472 50 5 ECBAHN COc1cccc([C@@H](c2c(N)n(C)c(=O)n(C)c2=O)C(C)[N+](=O)[O-])c1 ZINC000000102866 295315187 /nfs/dbraw/zinc/31/51/87/295315187.db2.gz QKFISFMTHJJUGA-SKDRFNHKSA-N 0 3 348.359 0.472 50 5 ECBAHN COc1cccc([C@H](c2c(N)n(C)c(=O)n(C)c2=O)C(C)[N+](=O)[O-])c1 ZINC000000102873 435948581 /nfs/dbraw/zinc/94/85/81/435948581.db2.gz QKFISFMTHJJUGA-BXKDBHETSA-N 0 3 348.359 0.472 50 5 ECBAHN O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCCN1CC[NH2+]CC1 ZINC000237942414 304810283 /nfs/dbraw/zinc/81/02/83/304810283.db2.gz XBNINVLTDQOFFN-UHFFFAOYSA-N 0 3 328.394 0.168 50 5 ECBAHN CN1CCN(c2cc(N3CCN(CCO)CC3)ccc2[N+](=O)[O-])CC1 ZINC000004007572 435978527 /nfs/dbraw/zinc/97/85/27/435978527.db2.gz UQACIWMQULLVIL-UHFFFAOYSA-N 0 3 349.435 0.461 50 5 ECBAHN COc1cccc([C@@H](c2c(N)n(C)c(=O)n(C)c2=O)C(C)[N+](=O)[O-])c1 ZINC000000102862 435949020 /nfs/dbraw/zinc/94/90/20/435949020.db2.gz QKFISFMTHJJUGA-CABZTGNLSA-N 0 3 348.359 0.472 50 5 ECBAHN CN(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@@H]12 ZINC000169677318 436942641 /nfs/dbraw/zinc/94/26/41/436942641.db2.gz GEYPXBGSBGJVRY-ZBFHGGJFSA-N 0 3 348.403 0.650 50 5 ECBAHN COCCN(CCOC)C[C@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000007063774 436007548 /nfs/dbraw/zinc/00/75/48/436007548.db2.gz YWJNBOUTFUCVKE-AWEZNQCLSA-N 0 3 328.365 0.929 50 5 ECBAHN CN(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@@H]12 ZINC000169677319 436942837 /nfs/dbraw/zinc/94/28/37/436942837.db2.gz GEYPXBGSBGJVRY-HOCLYGCPSA-N 0 3 348.403 0.650 50 5 ECBAHN Cc1ccc(OC[C@@H](O)CN2CCC(C(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000000119233 258047223 /nfs/dbraw/zinc/04/72/23/258047223.db2.gz SKRBYZSAQPFRPY-ZDUSSCGKSA-N 0 3 337.376 0.840 50 5 ECBAHN Cc1nc(C2CCN(C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)no1 ZINC000078938801 436284741 /nfs/dbraw/zinc/28/47/41/436284741.db2.gz MUVFABDSYKKKJV-CYBMUJFWSA-N 0 3 336.352 0.723 50 5 ECBAHN CN(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@H]12 ZINC000035870151 535888718 /nfs/dbraw/zinc/88/87/18/535888718.db2.gz GEYPXBGSBGJVRY-GDBMZVCRSA-N 0 3 348.403 0.650 50 5 ECBAHN Cc1nc(C2CCN(C[C@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)no1 ZINC000078938792 436285174 /nfs/dbraw/zinc/28/51/74/436285174.db2.gz MUVFABDSYKKKJV-ZDUSSCGKSA-N 0 3 336.352 0.723 50 5 ECBAHN O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCCN1CCOCC1 ZINC000004687525 435979721 /nfs/dbraw/zinc/97/97/21/435979721.db2.gz RBIHLMCEGURXBK-UHFFFAOYSA-N 0 3 335.408 0.749 50 5 ECBAHN COc1cccc([C@H](c2c(N)n(C)c(=O)n(C)c2=O)C(C)[N+](=O)[O-])c1 ZINC000000102869 435950813 /nfs/dbraw/zinc/95/08/13/435950813.db2.gz QKFISFMTHJJUGA-JOYOIKCWSA-N 0 3 348.359 0.472 50 5 ECBAHN CN(C)CCOCCNC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000095465027 436496064 /nfs/dbraw/zinc/49/60/64/436496064.db2.gz UELYXEIAQANQRV-UHFFFAOYSA-N 0 3 338.364 0.019 50 5 ECBAHN CN(C)C1(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCOCC1 ZINC000069658371 435957495 /nfs/dbraw/zinc/95/74/95/435957495.db2.gz CKXHPNARQORDJJ-UHFFFAOYSA-N 0 3 343.405 0.984 50 5 ECBAHN