smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+]1(C[C@H](O)COc2ccccc2)CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000000856021 557102803 /nfs/dbraw/zinc/10/28/03/557102803.db2.gz OPSYHBROXNVHJH-IBGZPJMESA-N 1 0 400.455 1.937 50 5 HDBARO C[N+](C)(CCOC(=O)[C@@](O)(c1ccccc1)C1CCCC1)CN1C(=O)CCC1=O ZINC000001831240 557290942 /nfs/dbraw/zinc/29/09/42/557290942.db2.gz MNRUYZPLVHJDTJ-JOCHJYFZSA-N 1 0 403.499 1.791 50 5 HDBARO CC[NH+]1CCN(CCNS(=O)(=O)c2cc(Br)cc([N+](=O)[O-])c2)CC1 ZINC000170603648 569244041 /nfs/dbraw/zinc/24/40/41/569244041.db2.gz YGMYUAGATAJQHU-UHFFFAOYSA-N 1 0 421.317 1.273 50 5 HDBARO C[N@@H+]1CCCC[C@H]1CN1CCN(S(=O)(=O)c2c[nH]c3cc([N+](=O)[O-])ccc32)CC1 ZINC000078967718 569422304 /nfs/dbraw/zinc/42/23/04/569422304.db2.gz FUCZHLBRTWFBLZ-INIZCTEOSA-N 1 0 421.523 1.867 50 5 HDBARO COCCOc1cc([N+](=O)[O-])c(C(=O)NC2CC[NH+](CCOC)CC2)cc1OC ZINC000058130265 568888754 /nfs/dbraw/zinc/88/87/54/568888754.db2.gz LKPFQDGSYGUBHN-UHFFFAOYSA-N 1 0 411.455 1.469 50 5 HDBARO COCC[N@@H+]1CC[C@@H](CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1 ZINC000058214101 568900799 /nfs/dbraw/zinc/90/07/99/568900799.db2.gz SOHCGDUAEVAYCO-HNNXBMFYSA-N 1 0 412.512 1.760 50 5 HDBARO Cc1c(C(=O)N[C@H](C)C[NH+]2C[C@H](C)C[C@@H](C)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000229815514 568959568 /nfs/dbraw/zinc/95/95/68/568959568.db2.gz KIWCZOZTIMAKDZ-JHJVBQTASA-N 1 0 412.512 1.647 50 5 HDBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@H]2C1 ZINC000055246750 569396250 /nfs/dbraw/zinc/39/62/50/569396250.db2.gz JITQOXBPJHLUPR-FOIQADDNSA-N 1 0 415.450 1.135 50 5 HDBARO C[NH+](C)[C@@H](CNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccco1 ZINC000009439097 571258991 /nfs/dbraw/zinc/25/89/91/571258991.db2.gz JBRNXKVQGLOCEC-KRWDZBQOSA-N 1 0 424.479 1.924 50 5 HDBARO CC[NH+](CC)CCNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000005952390 568831992 /nfs/dbraw/zinc/83/19/92/568831992.db2.gz KAFYWMZPVJNHMN-KRWDZBQOSA-N 1 0 412.512 1.596 50 5 HDBARO O=C1[C@H]2CCCCN2C(=O)N1CCC[NH+]1CCN(c2cccc([N+](=O)[O-])c2)CC1 ZINC000039180817 571118879 /nfs/dbraw/zinc/11/88/79/571118879.db2.gz CUZLHKVRLOTTNZ-GOSISDBHSA-N 1 0 401.467 1.924 50 5 HDBARO CCN(CC)S(=O)(=O)c1ccc(NCCN2CC[NH+](CC)CC2)c([N+](=O)[O-])c1 ZINC000031784493 568931140 /nfs/dbraw/zinc/93/11/40/568931140.db2.gz XFEVQCPOSOATIQ-UHFFFAOYSA-N 1 0 413.544 1.675 50 5 HDBARO CCCN1C(=O)N(C)C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@@H]32)C1=O ZINC000055232035 569395281 /nfs/dbraw/zinc/39/52/81/569395281.db2.gz NOKXIGUAECPSIN-OXQOHEQNSA-N 1 0 415.450 1.088 50 5 HDBARO CCOC(=O)c1ncn(C2CC[NH+](Cc3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)c1N ZINC000225670890 568778489 /nfs/dbraw/zinc/77/84/89/568778489.db2.gz XJYIUKZZZYWVSH-UHFFFAOYSA-N 1 0 416.438 1.486 50 5 HDBARO CCOC(=O)C1=C(CN2CCC[N@H+](C)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286417 571064698 /nfs/dbraw/zinc/06/46/98/571064698.db2.gz IMEFHJVFSIXSFC-GOSISDBHSA-N 1 0 417.466 1.403 50 5 HDBARO CC(C)NC(=O)C[N@H+](C)C1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1 ZINC000095448037 568612522 /nfs/dbraw/zinc/61/25/22/568612522.db2.gz KWGHPANRLXBSJV-UHFFFAOYSA-N 1 0 407.427 1.564 50 5 HDBARO O=[N+]([O-])c1ccc(OC[C@@H](O)C[NH2+]CCNc2nccc(C(F)(F)F)n2)cc1 ZINC000004299474 568959490 /nfs/dbraw/zinc/95/94/90/568959490.db2.gz ZBORAOPONNNRAL-LBPRGKRZSA-N 1 0 401.345 1.845 50 5 HDBARO Cc1ccc(S(=O)(=O)N2CCN(c3cc(N(C)C)[nH+]c(C)n3)CC2)cc1[N+](=O)[O-] ZINC000015671233 568961641 /nfs/dbraw/zinc/96/16/41/568961641.db2.gz ARNRVPMHJYODIP-UHFFFAOYSA-N 1 0 420.495 1.579 50 5 HDBARO C[NH+](C)[C@H](CNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccco1 ZINC000009439099 571259001 /nfs/dbraw/zinc/25/90/01/571259001.db2.gz JBRNXKVQGLOCEC-QGZVFWFLSA-N 1 0 424.479 1.924 50 5 HDBARO CC[NH+](CC)CCNC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000005952391 568832057 /nfs/dbraw/zinc/83/20/57/568832057.db2.gz KAFYWMZPVJNHMN-QGZVFWFLSA-N 1 0 412.512 1.596 50 5 HDBARO CN(C)C(=O)[C@@H]1CCCN1CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000058277575 568907774 /nfs/dbraw/zinc/90/77/74/568907774.db2.gz FXMASFWBPOHBAL-AWEZNQCLSA-N 1 0 418.903 1.469 50 5 HDBARO O=[N+]([O-])c1ccc(OC[C@H](O)C[NH2+]CCNc2nccc(C(F)(F)F)n2)cc1 ZINC000004299473 568959508 /nfs/dbraw/zinc/95/95/08/568959508.db2.gz ZBORAOPONNNRAL-GFCCVEGCSA-N 1 0 401.345 1.845 50 5 HDBARO Cc1nn(CC(=O)NCCN2CC[N@@H+](C)C[C@@H]2c2ccccc2)c(C)c1[N+](=O)[O-] ZINC000026149616 569027424 /nfs/dbraw/zinc/02/74/24/569027424.db2.gz IOMIWMQQQKPNCM-GOSISDBHSA-N 1 0 400.483 1.513 50 5 HDBARO O=C(CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1CCN(c2ccccn2)CC1 ZINC000012537087 132362162 /nfs/dbraw/zinc/36/21/62/132362162.db2.gz ZRBUKEYOUXLYRP-UHFFFAOYSA-N 1 0 424.505 1.851 50 5 HDBARO Cc1c(C(=O)N[C@@H](C)C[N@H+]2C[C@H](C)C[C@H](C)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000078821767 569420683 /nfs/dbraw/zinc/42/06/83/569420683.db2.gz KIWCZOZTIMAKDZ-XQQFMLRXSA-N 1 0 412.512 1.647 50 5 HDBARO CN1CC[N@H+](C)C[C@H]1CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1Cl ZINC000095432335 568609382 /nfs/dbraw/zinc/60/93/82/568609382.db2.gz VBYWZGSLGMXWAB-SNVBAGLBSA-N 1 0 405.680 1.986 50 5 HDBARO COCC[N@@H+]1CC[C@H](CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1 ZINC000058214099 568900791 /nfs/dbraw/zinc/90/07/91/568900791.db2.gz SOHCGDUAEVAYCO-OAHLLOKOSA-N 1 0 412.512 1.760 50 5 HDBARO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000016042257 569028131 /nfs/dbraw/zinc/02/81/31/569028131.db2.gz SLKXOQKYDNXEGO-ZKGWLNIXSA-N 1 0 406.398 1.848 50 5 HDBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@H]2C1 ZINC000055246753 569396269 /nfs/dbraw/zinc/39/62/69/569396269.db2.gz JITQOXBPJHLUPR-QRWLVFNGSA-N 1 0 415.450 1.135 50 5 HDBARO C[N@@H+]1CCCC[C@@H]1CN1CCN(S(=O)(=O)c2c[nH]c3cc([N+](=O)[O-])ccc32)CC1 ZINC000078967710 569422347 /nfs/dbraw/zinc/42/23/47/569422347.db2.gz FUCZHLBRTWFBLZ-MRXNPFEDSA-N 1 0 421.523 1.867 50 5 HDBARO C[NH+](C)CCNS(=O)(=O)c1ccc(NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 ZINC000009119826 571224943 /nfs/dbraw/zinc/22/49/43/571224943.db2.gz JEDWNCRQSNLPMA-UHFFFAOYSA-N 1 0 422.463 1.776 50 5 HDBARO Cc1nc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc(N(C)C)[nH+]1 ZINC000015838388 569013685 /nfs/dbraw/zinc/01/36/85/569013685.db2.gz ZCDDWPWUHWQCJE-UHFFFAOYSA-N 1 0 406.468 1.270 50 5 HDBARO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O ZINC000138305526 569085354 /nfs/dbraw/zinc/08/53/54/569085354.db2.gz SLKXOQKYDNXEGO-WSLRVYHESA-N 1 0 406.398 1.848 50 5 HDBARO C[NH+](C)CC[C@@](C)(O)CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000170601937 569243330 /nfs/dbraw/zinc/24/33/30/569243330.db2.gz LHRQYEYUQHQAAG-QGZVFWFLSA-N 1 0 400.501 1.494 50 5 HDBARO CCOC(=O)C1=C(CN2CCC[N@H+](C)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286419 571064408 /nfs/dbraw/zinc/06/44/08/571064408.db2.gz IMEFHJVFSIXSFC-SFHVURJKSA-N 1 0 417.466 1.403 50 5 HDBARO CCCN1C(=O)N(C)C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@@H]32)C1=O ZINC000055232038 569395273 /nfs/dbraw/zinc/39/52/73/569395273.db2.gz NOKXIGUAECPSIN-UZLBHIALSA-N 1 0 415.450 1.088 50 5 HDBARO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SCC[NH3+])C[C@H]12 ZINC000022000478 558983709 /nfs/dbraw/zinc/98/37/09/558983709.db2.gz AGWVSGQOPDHMCH-WDBKCZKBSA-N 1 0 407.448 1.153 50 5 HDBARO CN1CC[N@H+](C)C[C@@H]1CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1Cl ZINC000221948070 568459323 /nfs/dbraw/zinc/45/93/23/568459323.db2.gz VBYWZGSLGMXWAB-JTQLQIEISA-N 1 0 405.680 1.986 50 5 HDBARO O=c1c([N+](=O)[O-])c(NCCC[NH+]2CCN(c3ncccn3)CC2)nc2ccccn21 ZINC000024759247 568461571 /nfs/dbraw/zinc/46/15/71/568461571.db2.gz RPGXAFCLHAUCFU-UHFFFAOYSA-N 1 0 410.438 1.017 50 5 HDBARO COC[C@H](O)C[NH+]1CCC(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1 ZINC000095445001 568611644 /nfs/dbraw/zinc/61/16/44/568611644.db2.gz SHOVKGPZEXLRCU-QGZVFWFLSA-N 1 0 406.483 1.397 50 5 HDBARO C[NH+]1CCN([C@@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)c2cccnc2)CC1 ZINC000004306447 568960548 /nfs/dbraw/zinc/96/05/48/568960548.db2.gz AECOFYKKAMRGPX-SFHVURJKSA-N 1 0 412.450 1.033 50 5 HDBARO C[C@H]1CCC[N@H+](CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1 ZINC000040118721 571174988 /nfs/dbraw/zinc/17/49/88/571174988.db2.gz BJLHOQKPHWYEHG-HNNXBMFYSA-N 1 0 412.512 1.760 50 5 HDBARO Cc1nn(CCC(=O)NCc2ccc(CN3CC[NH+](C)CC3)cc2)c(C)c1[N+](=O)[O-] ZINC000058251188 568906327 /nfs/dbraw/zinc/90/63/27/568906327.db2.gz SSBKOJXREOEBBA-UHFFFAOYSA-N 1 0 414.510 1.862 50 5 HDBARO CN1CCN(S(=O)(=O)c2ccc(NCC(C)(C)C[NH+](C)C)c([N+](=O)[O-])c2)CC1 ZINC000007781417 569309990 /nfs/dbraw/zinc/30/99/90/569309990.db2.gz JFLOLOYWLZVULQ-UHFFFAOYSA-N 1 0 413.544 1.531 50 5 HDBARO Cc1c(C(=O)N[C@H](C)C[NH+]2C[C@@H](C)C[C@H](C)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000078821790 569420691 /nfs/dbraw/zinc/42/06/91/569420691.db2.gz KIWCZOZTIMAKDZ-RWMBFGLXSA-N 1 0 412.512 1.647 50 5 HDBARO C[C@@H]1CCC[N@H+](CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1 ZINC000040118720 571175100 /nfs/dbraw/zinc/17/51/00/571175100.db2.gz BJLHOQKPHWYEHG-OAHLLOKOSA-N 1 0 412.512 1.760 50 5 HDBARO CCN(CC)S(=O)(=O)c1ccc(NCCC[NH+]2CCC(O)CC2)c([N+](=O)[O-])c1 ZINC000040152822 571200247 /nfs/dbraw/zinc/20/02/47/571200247.db2.gz HGBOROQBFXDDRG-UHFFFAOYSA-N 1 0 414.528 1.884 50 5 HDBARO Nc1ccc2cc3ccc(=[NH2+])cc-3n(CCCC(=O)NCCN3C(=O)C=CC3=O)c2c1 ZINC000043277621 526842047 /nfs/dbraw/zinc/84/20/47/526842047.db2.gz XWGGPJXTPOPZJU-UHFFFAOYSA-N 1 0 417.469 1.629 50 5 in-vitro HDBARO Cc1nc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc(N(C)C)[nH+]1 ZINC000015671232 568961608 /nfs/dbraw/zinc/96/16/08/568961608.db2.gz AGKAWKOGVNPXOP-UHFFFAOYSA-N 1 0 406.468 1.270 50 5 HDBARO Cc1nc(N2CCOCC2)cc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)[nH+]1 ZINC000015838326 569013667 /nfs/dbraw/zinc/01/36/67/569013667.db2.gz RSTMDJOJWYQENG-UHFFFAOYSA-N 1 0 412.450 1.492 50 5 HDBARO COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCC(C(N)=O)([NH+]2CCCCC2)CC1 ZINC000004741255 559043660 /nfs/dbraw/zinc/04/36/60/559043660.db2.gz OESCWOVHKMDAJI-UHFFFAOYSA-N 1 0 419.482 1.348 50 5 HDBARO C[NH+](C)CCn1c2c(c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nc1=O)CCC2 ZINC000004851706 559191238 /nfs/dbraw/zinc/19/12/38/559191238.db2.gz CJQKBDYUGYZDSX-UHFFFAOYSA-N 1 0 417.491 1.933 50 5 HDBARO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O ZINC000136611867 560608299 /nfs/dbraw/zinc/60/82/99/560608299.db2.gz SLKXOQKYDNXEGO-XGCZVVLISA-N 1 0 406.398 1.848 50 5 HDBARO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000016042259 569028148 /nfs/dbraw/zinc/02/81/48/569028148.db2.gz SLKXOQKYDNXEGO-USJXCCPESA-N 1 0 406.398 1.848 50 5 biogenic HDBARO C[NH+](C)CC[C@](C)(O)CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000170601938 569243291 /nfs/dbraw/zinc/24/32/91/569243291.db2.gz LHRQYEYUQHQAAG-KRWDZBQOSA-N 1 0 400.501 1.494 50 5 HDBARO C[NH+]1CCN([C@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)c2cccnc2)CC1 ZINC000004306449 568960553 /nfs/dbraw/zinc/96/05/53/568960553.db2.gz AECOFYKKAMRGPX-GOSISDBHSA-N 1 0 412.450 1.033 50 5 HDBARO C[N@H+](C[C@@H](O)COc1cccc([N+](=O)[O-])c1)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O ZINC000253429415 569368757 /nfs/dbraw/zinc/36/87/57/569368757.db2.gz HDDMFRRWJDXSMB-PVAVHDDUSA-N 1 0 411.455 1.247 50 5 HDBARO CC(C)NC(=O)C[N@H+](C)C1CCN(C(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)CC1 ZINC000095448035 568612529 /nfs/dbraw/zinc/61/25/29/568612529.db2.gz QUTVTLQLLHEDCM-UHFFFAOYSA-N 1 0 405.499 1.722 50 5 HDBARO CCOC(=O)C1=C(CN2CC[NH+](C)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286309 571064380 /nfs/dbraw/zinc/06/43/80/571064380.db2.gz MEEINSPAACUKNK-QGZVFWFLSA-N 1 0 403.439 1.013 50 5 HDBARO Cc1ccc(S(=O)(=O)N(CC[NH+](C)C)CC(=O)OC(C)(C)C)cc1[N+](=O)[O-] ZINC000071853538 571303643 /nfs/dbraw/zinc/30/36/43/571303643.db2.gz LGJUXJBCBLXXTP-UHFFFAOYSA-N 1 0 401.485 1.797 50 5 HDBARO CCCN1C(=O)N(C)C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@H]32)C1=O ZINC000230039423 568803337 /nfs/dbraw/zinc/80/33/37/568803337.db2.gz NOKXIGUAECPSIN-JXFKEZNVSA-N 1 0 415.450 1.088 50 5 HDBARO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C(N)=O)N3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000015996340 569025314 /nfs/dbraw/zinc/02/53/14/569025314.db2.gz AEDRUXHQYQPUDY-MANSERQUSA-N 1 0 418.409 1.904 50 5 HDBARO CCCN1C(=O)N(C)C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@H]32)C1=O ZINC000230039429 568803273 /nfs/dbraw/zinc/80/32/73/568803273.db2.gz NOKXIGUAECPSIN-OXJNMPFZSA-N 1 0 415.450 1.088 50 5 HDBARO CN(C)C(=O)[C@H]1CCCN1CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000058277577 568907877 /nfs/dbraw/zinc/90/78/77/568907877.db2.gz FXMASFWBPOHBAL-CQSZACIVSA-N 1 0 418.903 1.469 50 5 HDBARO Cc1nc(N2CCOCC2)cc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)[nH+]1 ZINC000015838324 569013672 /nfs/dbraw/zinc/01/36/72/569013672.db2.gz YKUWYYGKODSBSD-UHFFFAOYSA-N 1 0 412.450 1.492 50 5 HDBARO COc1ccc([N+](=O)[O-])cc1N(C[C@H](O)C[NH+](C)C)S(=O)(=O)c1ccccc1 ZINC000001902396 569057384 /nfs/dbraw/zinc/05/73/84/569057384.db2.gz PXGQGVIQIHOZNN-OAHLLOKOSA-N 1 0 409.464 1.721 50 5 HDBARO CC[NH+]1CCN(c2ccc(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cn2)CC1 ZINC000036392383 569167643 /nfs/dbraw/zinc/16/76/43/569167643.db2.gz RFDQKZJAFNOJSF-UHFFFAOYSA-N 1 0 405.480 1.610 50 5 HDBARO C[N@H+](C[C@H](O)COc1cccc([N+](=O)[O-])c1)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O ZINC000253429422 569368761 /nfs/dbraw/zinc/36/87/61/569368761.db2.gz HDDMFRRWJDXSMB-XIRDDKMYSA-N 1 0 411.455 1.247 50 5 HDBARO CCC[NH+]1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000057992103 568873056 /nfs/dbraw/zinc/87/30/56/568873056.db2.gz PZIVHIBWCPLOQZ-UHFFFAOYSA-N 1 0 424.523 1.550 50 5 HDBARO Cc1nc(N2CCOCC2)cc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)[nH+]1 ZINC000015671205 568961648 /nfs/dbraw/zinc/96/16/48/568961648.db2.gz XCKBQKYLLVUWBA-UHFFFAOYSA-N 1 0 412.450 1.492 50 5 HDBARO Cc1nn(CC(=O)NCCN2CC[N@@H+](C)C[C@H]2c2ccccc2)c(C)c1[N+](=O)[O-] ZINC000106057842 560884448 /nfs/dbraw/zinc/88/44/48/560884448.db2.gz IOMIWMQQQKPNCM-SFHVURJKSA-N 1 0 400.483 1.513 50 5 HDBARO COc1ccc([N+](=O)[O-])cc1N(C[C@@H](O)C[NH+](C)C)S(=O)(=O)c1ccccc1 ZINC000002206735 569296707 /nfs/dbraw/zinc/29/67/07/569296707.db2.gz PXGQGVIQIHOZNN-HNNXBMFYSA-N 1 0 409.464 1.721 50 5 HDBARO Cc1cc([N+](=O)[O-])ccc1NC(=O)CC[NH+]1CCC(O)(CN2CCOCC2)CC1 ZINC000095459752 568619873 /nfs/dbraw/zinc/61/98/73/568619873.db2.gz OPDSVNLOAYVRCI-UHFFFAOYSA-N 1 0 406.483 1.391 50 5 HDBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@@H]2C1 ZINC000015024204 568743361 /nfs/dbraw/zinc/74/33/61/568743361.db2.gz JITQOXBPJHLUPR-YWZLYKJASA-N 1 0 415.450 1.135 50 5 HDBARO Cc1c(C(=O)N[C@H](C)C[N@H+]2C[C@H](C)C[C@H](C)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000078821776 569420704 /nfs/dbraw/zinc/42/07/04/569420704.db2.gz KIWCZOZTIMAKDZ-FRRDWIJNSA-N 1 0 412.512 1.647 50 5 HDBARO O=C1[C@@H]2CCCCN2C(=O)N1CCC[NH+]1CCN(c2cccc([N+](=O)[O-])c2)CC1 ZINC000039180816 571118901 /nfs/dbraw/zinc/11/89/01/571118901.db2.gz CUZLHKVRLOTTNZ-SFHVURJKSA-N 1 0 401.467 1.924 50 5 HDBARO C[N+]1(C[C@@H](O)COc2ccccc2)CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000000856022 557102728 /nfs/dbraw/zinc/10/27/28/557102728.db2.gz OPSYHBROXNVHJH-LJQANCHMSA-N 1 0 400.455 1.937 50 5 HDBARO C[NH+](C)CCCNS(=O)(=O)c1ccc(-n2nnc3ccccc32)c([N+](=O)[O-])c1 ZINC000009493752 571262896 /nfs/dbraw/zinc/26/28/96/571262896.db2.gz LQHJLTMAGDCIKT-UHFFFAOYSA-N 1 0 404.452 1.559 50 5 HDBARO C[N+](C)(CCOC(=O)[C@](O)(c1ccccc1)C1CCCC1)CN1C(=O)CCC1=O ZINC000001831241 557290973 /nfs/dbraw/zinc/29/09/73/557290973.db2.gz MNRUYZPLVHJDTJ-QFIPXVFZSA-N 1 0 403.499 1.791 50 5 HDBARO C[NH+](C)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCN(Cc3ccccc3)CC2)n1 ZINC000057457043 568837791 /nfs/dbraw/zinc/83/77/91/568837791.db2.gz AXFILFDSOBXFRY-UHFFFAOYSA-N 1 0 414.514 1.653 50 5 HDBARO CCOC(=O)C1=C(CN2CC[NH+](C)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286311 571064448 /nfs/dbraw/zinc/06/44/48/571064448.db2.gz MEEINSPAACUKNK-KRWDZBQOSA-N 1 0 403.439 1.013 50 5 HDBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@@H]2C1 ZINC000013729656 558860796 /nfs/dbraw/zinc/86/07/96/558860796.db2.gz JITQOXBPJHLUPR-MGPUTAFESA-N 1 0 415.450 1.135 50 5 HDBARO C[NH+](C)CCn1c2c(c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nc1=O)CCC2 ZINC000004851710 559191283 /nfs/dbraw/zinc/19/12/83/559191283.db2.gz FRXLPFNNARPZMG-UHFFFAOYSA-N 1 0 417.491 1.933 50 5 HDBARO COC[C@@H](O)C[NH+]1CCC(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1 ZINC000095445002 568611687 /nfs/dbraw/zinc/61/16/87/568611687.db2.gz SHOVKGPZEXLRCU-KRWDZBQOSA-N 1 0 406.483 1.397 50 5 HDBARO NS(=O)(=O)c1ccc(NC(=O)C[NH2+]CCCNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000019833532 569430848 /nfs/dbraw/zinc/43/08/48/569430848.db2.gz BJLKPEUXNQBINR-UHFFFAOYSA-N 1 0 407.452 1.273 50 5 HDBARO