smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[N@H+](CCCN)[C@@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001168965684 969317561 /nfs/dbraw/zinc/31/75/61/969317561.db2.gz BYIOXJAFKRBKFS-VXGBXAGGSA-N 1 3 243.351 1.491 20 5 BDBDHO CC(C)[N@@H+](CCCN)[C@@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001168965684 969317565 /nfs/dbraw/zinc/31/75/65/969317565.db2.gz BYIOXJAFKRBKFS-VXGBXAGGSA-N 1 3 243.351 1.491 20 5 BDBDHO C[C@H](C[N+](C)(C)C)Oc1ccnc(N)c1 ZINC001226654361 975002256 /nfs/dbraw/zinc/00/22/56/975002256.db2.gz YFLXSASWCGWACK-SECBINFHSA-N 1 3 210.301 1.137 20 5 BDBDHO C[C@@H](CCC[NH3+])NCc1ccccc1[N+](=O)[O-] ZINC000310224692 384058436 /nfs/dbraw/zinc/05/84/36/384058436.db2.gz GPBWJPCUBPTKLP-JTQLQIEISA-N 1 3 237.303 1.812 20 5 BDBDHO C[C@H](NCCc1ccccc1[N+](=O)[O-])C1C[NH2+]C1 ZINC000422791145 388686928 /nfs/dbraw/zinc/68/69/28/388686928.db2.gz PXSVJDXPGGAXOR-JTQLQIEISA-N 1 3 249.314 1.335 20 5 BDBDHO C[C@H]([NH2+]CCc1ccccc1[N+](=O)[O-])C1CNC1 ZINC000422791145 388686932 /nfs/dbraw/zinc/68/69/32/388686932.db2.gz PXSVJDXPGGAXOR-JTQLQIEISA-N 1 3 249.314 1.335 20 5 BDBDHO C[C@](CN)([NH2+]Cc1cccc([N+](=O)[O-])c1)C1CC1 ZINC000430565057 388728079 /nfs/dbraw/zinc/72/80/79/388728079.db2.gz DRKUPYNAVZCMPJ-CYBMUJFWSA-N 1 3 249.314 1.812 20 5 BDBDHO C[C@@](CN)([NH2+]Cc1cccc([N+](=O)[O-])c1)C1CC1 ZINC000430565058 388728572 /nfs/dbraw/zinc/72/85/72/388728572.db2.gz DRKUPYNAVZCMPJ-ZDUSSCGKSA-N 1 3 249.314 1.812 20 5 BDBDHO C[C@H]1CC[C@H](N[C@@H]2CC[C@@H](C[N+](=O)[O-])C2)C[NH2+]1 ZINC001246085645 972141463 /nfs/dbraw/zinc/14/14/63/972141463.db2.gz RIYGNXKNVFCAAZ-QCNOEVLYSA-N 1 3 241.335 1.162 20 5 BDBDHO CC(C)[N@H+](CCCN)[C@@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001168965682 969319023 /nfs/dbraw/zinc/31/90/23/969319023.db2.gz BYIOXJAFKRBKFS-NWDGAFQWSA-N 1 3 243.351 1.491 20 5 BDBDHO CC(C)[N@@H+](CCCN)[C@@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001168965682 969319026 /nfs/dbraw/zinc/31/90/26/969319026.db2.gz BYIOXJAFKRBKFS-NWDGAFQWSA-N 1 3 243.351 1.491 20 5 BDBDHO [NH3+]C1CC(N[C@@H]2Cc3ccc([N+](=O)[O-])cc3C2)C1 ZINC001254581987 969743866 /nfs/dbraw/zinc/74/38/66/969743866.db2.gz RFNRZQWCQRZYLZ-MOENNCHZSA-N 1 3 247.298 1.141 20 5 BDBDHO C[C@H]1CC[C@@H](C[NH3+])N1[C@@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001246545427 972636659 /nfs/dbraw/zinc/63/66/59/972636659.db2.gz KPCUQNHTSLIDPM-YFKTTZPYSA-N 1 3 241.335 1.243 20 5 BDBDHO C[C@@H](Cc1ccccc1[N+](=O)[O-])NCC1C[NH2+]C1 ZINC000423311596 192697797 /nfs/dbraw/zinc/69/77/97/192697797.db2.gz CBSCIKWTFKPWDR-JTQLQIEISA-N 1 3 249.314 1.335 20 5 BDBDHO C[C@H](Cc1ccccc1[N+](=O)[O-])NC1CC([NH3+])C1 ZINC001254543487 969738648 /nfs/dbraw/zinc/73/86/48/969738648.db2.gz SFAUUERRZJHYOT-OIKLOGQESA-N 1 3 249.314 1.605 20 5 BDBDHO O=[N+]([O-])C[C@@H]1CC[C@H](N[C@H]2CCCC[NH2+]C2)C1 ZINC001246091307 987398809 /nfs/dbraw/zinc/39/88/09/987398809.db2.gz OVPMNWGRCVQSAX-WOPDTQHZSA-N 1 3 241.335 1.164 20 5 BDBDHO CCC[N@H+](CCCN)[C@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001168965921 969318701 /nfs/dbraw/zinc/31/87/01/969318701.db2.gz DKTUHIKLCZNHBW-NEPJUHHUSA-N 1 3 243.351 1.493 20 5 BDBDHO CCC[N@@H+](CCCN)[C@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001168965921 969318704 /nfs/dbraw/zinc/31/87/04/969318704.db2.gz DKTUHIKLCZNHBW-NEPJUHHUSA-N 1 3 243.351 1.493 20 5 BDBDHO C[C@H](Cc1ccccc1[N+](=O)[O-])NCC1C[NH2+]C1 ZINC000423311598 384535399 /nfs/dbraw/zinc/53/53/99/384535399.db2.gz CBSCIKWTFKPWDR-SNVBAGLBSA-N 1 3 249.314 1.335 20 5 BDBDHO C[C@H](CCc1ccccc1[N+](=O)[O-])NCC[NH3+] ZINC000423179690 388688481 /nfs/dbraw/zinc/68/84/81/388688481.db2.gz JRRMOEGUKTYDEP-SNVBAGLBSA-N 1 3 237.303 1.464 20 5 BDBDHO CCC[N@H+](CCCN)[C@@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001168965922 969319223 /nfs/dbraw/zinc/31/92/23/969319223.db2.gz DKTUHIKLCZNHBW-NWDGAFQWSA-N 1 3 243.351 1.493 20 5 BDBDHO CCC[N@@H+](CCCN)[C@@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001168965922 969319224 /nfs/dbraw/zinc/31/92/24/969319224.db2.gz DKTUHIKLCZNHBW-NWDGAFQWSA-N 1 3 243.351 1.493 20 5 BDBDHO [NH3+]CCCCNCc1ccccc1[N+](=O)[O-] ZINC000037715137 181377555 /nfs/dbraw/zinc/37/75/55/181377555.db2.gz OEVRXANMHZISEX-UHFFFAOYSA-N 1 3 223.276 1.423 20 5 BDBDHO CCC[N@@H+](CCCN)[C@@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001168965924 969318046 /nfs/dbraw/zinc/31/80/46/969318046.db2.gz DKTUHIKLCZNHBW-VXGBXAGGSA-N 1 3 243.351 1.493 20 5 BDBDHO CCC[N@H+](CCCN)[C@@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001168965924 969318038 /nfs/dbraw/zinc/31/80/38/969318038.db2.gz DKTUHIKLCZNHBW-VXGBXAGGSA-N 1 3 243.351 1.493 20 5 BDBDHO C[C@H]1CC[C@@H](C[NH3+])N1[C@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001246545426 987920672 /nfs/dbraw/zinc/92/06/72/987920672.db2.gz KPCUQNHTSLIDPM-USZNOCQGSA-N 1 3 241.335 1.243 20 5 BDBDHO Cc1cc(NCC[NH3+])c2cc([N+](=O)[O-])ccc2n1 ZINC000128315051 178161385 /nfs/dbraw/zinc/16/13/85/178161385.db2.gz LTIFTNUAZOVMOD-UHFFFAOYSA-N 1 3 246.270 1.822 20 5 BDBDHO [NH3+][C@@H]1CCC[C@H]1NCCc1ccc([N+](=O)[O-])cc1 ZINC000422737434 384468420 /nfs/dbraw/zinc/46/84/20/384468420.db2.gz IFCKVHLTUWFCOK-CHWSQXEVSA-N 1 3 249.314 1.607 20 5 BDBDHO C[C@H](CC[NH3+])NC/C=C/c1ccccc1[N+](=O)[O-] ZINC000414892131 387592843 /nfs/dbraw/zinc/59/28/43/387592843.db2.gz WLPUTFNHFWHBKF-DUMNWFOQSA-N 1 3 249.314 1.935 20 5 BDBDHO C[C@H](NCCc1cccc([N+](=O)[O-])c1)C1C[NH2+]C1 ZINC000423012352 388686337 /nfs/dbraw/zinc/68/63/37/388686337.db2.gz KLKLHHWSSFDRQJ-JTQLQIEISA-N 1 3 249.314 1.335 20 5 BDBDHO C[C@H]([NH2+]CCc1cccc([N+](=O)[O-])c1)C1CNC1 ZINC000423012352 388686338 /nfs/dbraw/zinc/68/63/38/388686338.db2.gz KLKLHHWSSFDRQJ-JTQLQIEISA-N 1 3 249.314 1.335 20 5 BDBDHO [NH3+]C1CC(N[C@H]2Cc3ccc([N+](=O)[O-])cc3C2)C1 ZINC001254581986 969744986 /nfs/dbraw/zinc/74/49/86/969744986.db2.gz RFNRZQWCQRZYLZ-CXQJBGSLSA-N 1 3 247.298 1.141 20 5 BDBDHO C[C@@H]1CC[N@@H+]([C@H]2CC[C@H](C[N+](=O)[O-])C2)C[C@@H]1N ZINC001246564218 988018678 /nfs/dbraw/zinc/01/86/78/988018678.db2.gz DPCZQCISRLJWKE-RHYQMDGZSA-N 1 3 241.335 1.101 20 5 BDBDHO C[C@@H]1CC[N@H+]([C@H]2CC[C@H](C[N+](=O)[O-])C2)C[C@@H]1N ZINC001246564218 988018693 /nfs/dbraw/zinc/01/86/93/988018693.db2.gz DPCZQCISRLJWKE-RHYQMDGZSA-N 1 3 241.335 1.101 20 5 BDBDHO C[C@H](CC[NH3+])NC/C=C\c1ccccc1[N+](=O)[O-] ZINC000414892134 191618057 /nfs/dbraw/zinc/61/80/57/191618057.db2.gz WLPUTFNHFWHBKF-VLWUPBBWSA-N 1 3 249.314 1.935 20 5 BDBDHO [NH3+][C@H]1CCC[C@H]1NCCc1ccc([N+](=O)[O-])cc1 ZINC000422737436 384467191 /nfs/dbraw/zinc/46/71/91/384467191.db2.gz IFCKVHLTUWFCOK-QWHCGFSZSA-N 1 3 249.314 1.607 20 5 BDBDHO C[C@H](C[NH3+])CNC/C=C/c1ccccc1[N+](=O)[O-] ZINC000414872121 385861203 /nfs/dbraw/zinc/86/12/03/385861203.db2.gz FHBZLXXUTIGUDC-DUMNWFOQSA-N 1 3 249.314 1.792 20 5 BDBDHO CC(C)[N@H+](CCCN)[C@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001168965683 969317389 /nfs/dbraw/zinc/31/73/89/969317389.db2.gz BYIOXJAFKRBKFS-RYUDHWBXSA-N 1 3 243.351 1.491 20 5 BDBDHO CC(C)[N@@H+](CCCN)[C@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001168965683 969317395 /nfs/dbraw/zinc/31/73/95/969317395.db2.gz BYIOXJAFKRBKFS-RYUDHWBXSA-N 1 3 243.351 1.491 20 5 BDBDHO C[C@@H](C[NH3+])CN[C@@H]1Cc2ccc([N+](=O)[O-])cc2C1 ZINC001254582740 969743322 /nfs/dbraw/zinc/74/33/22/969743322.db2.gz WQEIDZRJRCNWTR-JOYOIKCWSA-N 1 3 249.314 1.246 20 5 BDBDHO C[C@@H](CN)C[NH2+][C@@H]1Cc2ccc([N+](=O)[O-])cc2C1 ZINC001254582740 969743331 /nfs/dbraw/zinc/74/33/31/969743331.db2.gz WQEIDZRJRCNWTR-JOYOIKCWSA-N 1 3 249.314 1.246 20 5 BDBDHO C[C@H](CCC[NH3+])NCc1csc([N+](=O)[O-])c1 ZINC000415021861 387670602 /nfs/dbraw/zinc/67/06/02/387670602.db2.gz LBMDQXYINNKUBE-MRVPVSSYSA-N 1 3 243.332 1.873 20 5 BDBDHO C[C@](CN)([NH2+]Cc1ccc([N+](=O)[O-])cc1)C1CC1 ZINC000430587619 388728714 /nfs/dbraw/zinc/72/87/14/388728714.db2.gz WSCFPEIDUDRNEH-CYBMUJFWSA-N 1 3 249.314 1.812 20 5 BDBDHO C[C@H]1CC[C@H](N[C@H]2CC[C@@H](C[N+](=O)[O-])C2)C[NH2+]1 ZINC001246085654 972141067 /nfs/dbraw/zinc/14/10/67/972141067.db2.gz RIYGNXKNVFCAAZ-USZNOCQGSA-N 1 3 241.335 1.162 20 5 BDBDHO NCC1([NH2+]Cc2cccc([N+](=O)[O-])c2)CCCC1 ZINC001580245206 986696907 /nfs/dbraw/zinc/69/69/07/986696907.db2.gz DRCBWXFUGDLDKV-UHFFFAOYSA-N 1 3 249.314 1.956 20 5 BDBDHO C[C@@H](NCCc1ccccc1[N+](=O)[O-])C1C[NH2+]C1 ZINC000422791148 388686354 /nfs/dbraw/zinc/68/63/54/388686354.db2.gz PXSVJDXPGGAXOR-SNVBAGLBSA-N 1 3 249.314 1.335 20 5 BDBDHO C[C@@H]([NH2+]CCc1ccccc1[N+](=O)[O-])C1CNC1 ZINC000422791148 388686357 /nfs/dbraw/zinc/68/63/57/388686357.db2.gz PXSVJDXPGGAXOR-SNVBAGLBSA-N 1 3 249.314 1.335 20 5 BDBDHO C[C@@H]([NH2+][C@H](CN)C1CC1)c1cccc([N+](=O)[O-])c1 ZINC000423269806 388689275 /nfs/dbraw/zinc/68/92/75/388689275.db2.gz FXAXFELLMRNYKA-NOZJJQNGSA-N 1 3 249.314 1.983 20 5 BDBDHO CC1CC[NH+](CCCCNCC[N+](=O)[O-])CC1 ZINC000905044271 637561838 /nfs/dbraw/zinc/56/18/38/637561838.db2.gz BWVJYOUBNDQJLI-UHFFFAOYSA-N 1 3 243.351 1.365 20 5 BDBDHO O=[N+]([O-])C[C@@H]1CC[C@@H](N[C@H]2CCCC[NH2+]C2)C1 ZINC001246091306 987396346 /nfs/dbraw/zinc/39/63/46/987396346.db2.gz OVPMNWGRCVQSAX-UTUOFQBUSA-N 1 3 241.335 1.164 20 5 BDBDHO C[C@@H]1CC[N@@H+]([C@@H]2CC[C@H](C[N+](=O)[O-])C2)C[C@@H]1N ZINC001246564217 988016159 /nfs/dbraw/zinc/01/61/59/988016159.db2.gz DPCZQCISRLJWKE-KXNHARMFSA-N 1 3 241.335 1.101 20 5 BDBDHO C[C@@H]1CC[N@H+]([C@@H]2CC[C@H](C[N+](=O)[O-])C2)C[C@@H]1N ZINC001246564217 988016175 /nfs/dbraw/zinc/01/61/75/988016175.db2.gz DPCZQCISRLJWKE-KXNHARMFSA-N 1 3 241.335 1.101 20 5 BDBDHO C[C@H](C[NH3+])CNC/C=C\c1ccccc1[N+](=O)[O-] ZINC000414872125 191609160 /nfs/dbraw/zinc/60/91/60/191609160.db2.gz FHBZLXXUTIGUDC-VLWUPBBWSA-N 1 3 249.314 1.792 20 5 BDBDHO C[C@@H]([NH2+][C@@H](CN)C1CC1)c1cccc([N+](=O)[O-])c1 ZINC000423269808 388690181 /nfs/dbraw/zinc/69/01/81/388690181.db2.gz FXAXFELLMRNYKA-RNCFNFMXSA-N 1 3 249.314 1.983 20 5 BDBDHO C[C@H](C[NH3+])CN[C@H]1Cc2ccc([N+](=O)[O-])cc2C1 ZINC001254582741 969745518 /nfs/dbraw/zinc/74/55/18/969745518.db2.gz WQEIDZRJRCNWTR-SKDRFNHKSA-N 1 3 249.314 1.246 20 5 BDBDHO C[C@H](CN)C[NH2+][C@H]1Cc2ccc([N+](=O)[O-])cc2C1 ZINC001254582741 969745529 /nfs/dbraw/zinc/74/55/29/969745529.db2.gz WQEIDZRJRCNWTR-SKDRFNHKSA-N 1 3 249.314 1.246 20 5 BDBDHO O=[N+]([O-])C[C@@H]1CC[C@@H](N[C@@H]2CCCC[NH2+]C2)C1 ZINC001246091305 987397194 /nfs/dbraw/zinc/39/71/94/987397194.db2.gz OVPMNWGRCVQSAX-IJLUTSLNSA-N 1 3 241.335 1.164 20 5 BDBDHO C[C@@H]1CC[N@@H+]([C@H]2CC[C@@H](C[N+](=O)[O-])C2)C[C@@H]1N ZINC001246564219 988011178 /nfs/dbraw/zinc/01/11/78/988011178.db2.gz DPCZQCISRLJWKE-WYUUTHIRSA-N 1 3 241.335 1.101 20 5 BDBDHO C[C@@H]1CC[N@H+]([C@H]2CC[C@@H](C[N+](=O)[O-])C2)C[C@@H]1N ZINC001246564219 988011193 /nfs/dbraw/zinc/01/11/93/988011193.db2.gz DPCZQCISRLJWKE-WYUUTHIRSA-N 1 3 241.335 1.101 20 5 BDBDHO O=[N+]([O-])c1ccccc1CNCC[C@H]1CC[NH2+]C1 ZINC000414830002 387271295 /nfs/dbraw/zinc/27/12/95/387271295.db2.gz LMAQFIXVTCVUQC-LLVKDONJSA-N 1 3 249.314 1.684 20 5 BDBDHO C[C@@H](CC[NH3+])NC/C=C/c1ccccc1[N+](=O)[O-] ZINC000414892132 387592969 /nfs/dbraw/zinc/59/29/69/387592969.db2.gz WLPUTFNHFWHBKF-MALLOTDXSA-N 1 3 249.314 1.935 20 5 BDBDHO C[C@@H](NCCc1ccc([N+](=O)[O-])cc1)C1C[NH2+]C1 ZINC000422734330 388686568 /nfs/dbraw/zinc/68/65/68/388686568.db2.gz CMEUPVCHTTUBOT-SNVBAGLBSA-N 1 3 249.314 1.335 20 5 BDBDHO C[C@@H]([NH2+]CCc1ccc([N+](=O)[O-])cc1)C1CNC1 ZINC000422734330 388686571 /nfs/dbraw/zinc/68/65/71/388686571.db2.gz CMEUPVCHTTUBOT-SNVBAGLBSA-N 1 3 249.314 1.335 20 5 BDBDHO C[C@@H](C[NH3+])CNC/C=C\c1ccccc1[N+](=O)[O-] ZINC000414872124 385862626 /nfs/dbraw/zinc/86/26/26/385862626.db2.gz FHBZLXXUTIGUDC-QZPNVGJNSA-N 1 3 249.314 1.792 20 5 BDBDHO [NH3+]CCN[C@H](Cc1ccccc1[N+](=O)[O-])C1CC1 ZINC000423176733 388688291 /nfs/dbraw/zinc/68/82/91/388688291.db2.gz CWNMMNRFONIYNE-GFCCVEGCSA-N 1 3 249.314 1.464 20 5 BDBDHO C[C@H]([NH2+][C@H](CN)C1CC1)c1cccc([N+](=O)[O-])c1 ZINC000423269810 388689406 /nfs/dbraw/zinc/68/94/06/388689406.db2.gz FXAXFELLMRNYKA-TVQRCGJNSA-N 1 3 249.314 1.983 20 5 BDBDHO C[C@@H](CC[NH3+])NC/C=C\c1ccccc1[N+](=O)[O-] ZINC000414892133 386144806 /nfs/dbraw/zinc/14/48/06/386144806.db2.gz WLPUTFNHFWHBKF-QZPNVGJNSA-N 1 3 249.314 1.935 20 5 BDBDHO C[C@H](N)[C@H](C)[NH2+]C/C=C\c1ccccc1[N+](=O)[O-] ZINC000415012628 387663428 /nfs/dbraw/zinc/66/34/28/387663428.db2.gz SYCHEYLUHMZJGT-MGVUPCTHSA-N 1 3 249.314 1.933 20 5 BDBDHO [NH3+]C[C@@H]1CC[C@@H](NCc2ccccc2[N+](=O)[O-])C1 ZINC000415031557 387671723 /nfs/dbraw/zinc/67/17/23/387671723.db2.gz HCFSODOWDLDFTP-ZYHUDNBSSA-N 1 3 249.314 1.812 20 5 BDBDHO C[NH+]1CCC2(CCCN(CC[N+](=O)[O-])C2)CC1 ZINC000930309525 639696802 /nfs/dbraw/zinc/69/68/02/639696802.db2.gz LGBXBSNMFQJZKN-UHFFFAOYSA-N 1 3 241.335 1.071 20 5 BDBDHO C[C@H]1CC[C@H](N[C@@H]2CC[C@H](C[N+](=O)[O-])C2)C[NH2+]1 ZINC001246085655 972141335 /nfs/dbraw/zinc/14/13/35/972141335.db2.gz RIYGNXKNVFCAAZ-YFKTTZPYSA-N 1 3 241.335 1.162 20 5 BDBDHO C[C@H]1CC[C@H](N[C@H]2CC[C@H](C[N+](=O)[O-])C2)C[NH2+]1 ZINC001246085643 987384309 /nfs/dbraw/zinc/38/43/09/987384309.db2.gz RIYGNXKNVFCAAZ-BJDJZHNGSA-N 1 3 241.335 1.162 20 5 BDBDHO C[C@H]1CC[C@@H](C[NH3+])N1[C@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001246545424 987918968 /nfs/dbraw/zinc/91/89/68/987918968.db2.gz KPCUQNHTSLIDPM-BJDJZHNGSA-N 1 3 241.335 1.243 20 5 BDBDHO [NH3+][C@H]1CCC[C@@H]1NCCc1ccc([N+](=O)[O-])cc1 ZINC000422737437 384468152 /nfs/dbraw/zinc/46/81/52/384468152.db2.gz IFCKVHLTUWFCOK-STQMWFEESA-N 1 3 249.314 1.607 20 5 BDBDHO [NH3+][C@@H]1CCC[C@@H]1NCCc1ccc([N+](=O)[O-])cc1 ZINC000422737435 384468806 /nfs/dbraw/zinc/46/88/06/384468806.db2.gz IFCKVHLTUWFCOK-OLZOCXBDSA-N 1 3 249.314 1.607 20 5 BDBDHO C[C@@H](CCc1ccccc1[N+](=O)[O-])NCC[NH3+] ZINC000423179689 388688472 /nfs/dbraw/zinc/68/84/72/388688472.db2.gz JRRMOEGUKTYDEP-JTQLQIEISA-N 1 3 237.303 1.464 20 5 BDBDHO [NH3+]CC1(CCNCc2ccccc2[N+](=O)[O-])CC1 ZINC000593316276 347881378 /nfs/dbraw/zinc/88/13/78/347881378.db2.gz OIYRVXQBVVBSMU-UHFFFAOYSA-N 1 3 249.314 1.813 20 5 BDBDHO [NH3+]CCCCNCc1csc([N+](=O)[O-])c1 ZINC000037715587 181377204 /nfs/dbraw/zinc/37/72/04/181377204.db2.gz PNALUUDPOBEJER-UHFFFAOYSA-N 1 3 229.305 1.485 20 5 BDBDHO C[C@@H]1CCC[N@H+](CCCCNCC[N+](=O)[O-])C1 ZINC000905046174 637563932 /nfs/dbraw/zinc/56/39/32/637563932.db2.gz OFONIGRTPLFCFL-GFCCVEGCSA-N 1 3 243.351 1.365 20 5 BDBDHO C[C@@H]1CCC[N@@H+](CCCCNCC[N+](=O)[O-])C1 ZINC000905046174 637563954 /nfs/dbraw/zinc/56/39/54/637563954.db2.gz OFONIGRTPLFCFL-GFCCVEGCSA-N 1 3 243.351 1.365 20 5 BDBDHO C[C@H]1CCC[N@H+](CCCCNCC[N+](=O)[O-])C1 ZINC000905046176 637564592 /nfs/dbraw/zinc/56/45/92/637564592.db2.gz OFONIGRTPLFCFL-LBPRGKRZSA-N 1 3 243.351 1.365 20 5 BDBDHO C[C@H]1CCC[N@@H+](CCCCNCC[N+](=O)[O-])C1 ZINC000905046176 637564612 /nfs/dbraw/zinc/56/46/12/637564612.db2.gz OFONIGRTPLFCFL-LBPRGKRZSA-N 1 3 243.351 1.365 20 5 BDBDHO [NH3+]C1CCC(NCc2ccccc2[N+](=O)[O-])CC1 ZINC000051693125 181341418 /nfs/dbraw/zinc/34/14/18/181341418.db2.gz RFBCQPCYUKMYMY-UHFFFAOYSA-N 1 3 249.314 1.954 20 5 BDBDHO C[C@@H](NCCc1cccc([N+](=O)[O-])c1)C1C[NH2+]C1 ZINC000423012353 388686534 /nfs/dbraw/zinc/68/65/34/388686534.db2.gz KLKLHHWSSFDRQJ-SNVBAGLBSA-N 1 3 249.314 1.335 20 5 BDBDHO C[C@@H]([NH2+]CCc1cccc([N+](=O)[O-])c1)C1CNC1 ZINC000423012353 388686536 /nfs/dbraw/zinc/68/65/36/388686536.db2.gz KLKLHHWSSFDRQJ-SNVBAGLBSA-N 1 3 249.314 1.335 20 5 BDBDHO C[C@@H](Cc1ccccc1[N+](=O)[O-])NC1CC([NH3+])C1 ZINC001254543485 969735282 /nfs/dbraw/zinc/73/52/82/969735282.db2.gz SFAUUERRZJHYOT-GCVQQVDUSA-N 1 3 249.314 1.605 20 5 BDBDHO [NH3+]C[C@H]1CC[C@@H](NCc2ccccc2[N+](=O)[O-])C1 ZINC000415031554 387672026 /nfs/dbraw/zinc/67/20/26/387672026.db2.gz HCFSODOWDLDFTP-CMPLNLGQSA-N 1 3 249.314 1.812 20 5 BDBDHO C[C@@H](Cc1ccccc1[N+](=O)[O-])NCCC[NH3+] ZINC000423178602 388688407 /nfs/dbraw/zinc/68/84/07/388688407.db2.gz CDQIXHHNHWWMAY-JTQLQIEISA-N 1 3 237.303 1.464 20 5 BDBDHO C[C@@H](Cc1ccccc1[N+](=O)[O-])[NH2+]CCCN ZINC000423178602 388688410 /nfs/dbraw/zinc/68/84/10/388688410.db2.gz CDQIXHHNHWWMAY-JTQLQIEISA-N 1 3 237.303 1.464 20 5 BDBDHO C[C@H]([NH2+][C@@H](CN)C1CC1)c1cccc([N+](=O)[O-])c1 ZINC000423269812 388689939 /nfs/dbraw/zinc/68/99/39/388689939.db2.gz FXAXFELLMRNYKA-ZANVPECISA-N 1 3 249.314 1.983 20 5 BDBDHO [NH3+]C[C@@H]1CCN(CCc2ccc([N+](=O)[O-])cc2)C1 ZINC000050249137 711591012 /nfs/dbraw/zinc/59/10/12/711591012.db2.gz IIPYULVLEWIDLN-LBPRGKRZSA-N 1 3 249.314 1.418 20 5 BDBDHO C[C@@H]([NH2+]C/C=C\c1ccccc1[N+](=O)[O-])[C@H](C)N ZINC000415012629 387663811 /nfs/dbraw/zinc/66/38/11/387663811.db2.gz SYCHEYLUHMZJGT-OJTYSEKASA-N 1 3 249.314 1.933 20 5 BDBDHO CN(Cc1ccccc1[N+](=O)[O-])C[C@H]1C[C@@H]([NH3+])C1 ZINC000904308702 584863038 /nfs/dbraw/zinc/86/30/38/584863038.db2.gz VBZPNBPEFKJAMZ-KLPPZKSPSA-N 1 3 249.314 1.764 20 5 BDBDHO C[C@H]1CCCC[N@@H+]1CCCCNCC[N+](=O)[O-] ZINC000905047677 637566583 /nfs/dbraw/zinc/56/65/83/637566583.db2.gz VGEVFJNLVLIDMD-LBPRGKRZSA-N 1 3 243.351 1.507 20 5 BDBDHO C[C@H]1CCCC[N@H+]1CCCCNCC[N+](=O)[O-] ZINC000905047677 637566587 /nfs/dbraw/zinc/56/65/87/637566587.db2.gz VGEVFJNLVLIDMD-LBPRGKRZSA-N 1 3 243.351 1.507 20 5 BDBDHO C[C@H](CCC[NH3+])NCc1ccccc1[N+](=O)[O-] ZINC000310224694 384059970 /nfs/dbraw/zinc/05/99/70/384059970.db2.gz GPBWJPCUBPTKLP-SNVBAGLBSA-N 1 3 237.303 1.812 20 5 BDBDHO [NH3+]C[C@H]1CC[C@H](NCc2ccccc2[N+](=O)[O-])C1 ZINC000415031555 387672254 /nfs/dbraw/zinc/67/22/54/387672254.db2.gz HCFSODOWDLDFTP-JQWIXIFHSA-N 1 3 249.314 1.812 20 5 BDBDHO [NH3+]CCN[C@@H](Cc1ccccc1[N+](=O)[O-])C1CC1 ZINC000423176734 388688676 /nfs/dbraw/zinc/68/86/76/388688676.db2.gz CWNMMNRFONIYNE-LBPRGKRZSA-N 1 3 249.314 1.464 20 5 BDBDHO C[C@@H]1CCCC[N@@H+]1CCCCNCC[N+](=O)[O-] ZINC000905047676 637567457 /nfs/dbraw/zinc/56/74/57/637567457.db2.gz VGEVFJNLVLIDMD-GFCCVEGCSA-N 1 3 243.351 1.507 20 5 BDBDHO C[C@@H]1CCCC[N@H+]1CCCCNCC[N+](=O)[O-] ZINC000905047676 637567462 /nfs/dbraw/zinc/56/74/62/637567462.db2.gz VGEVFJNLVLIDMD-GFCCVEGCSA-N 1 3 243.351 1.507 20 5 BDBDHO Cc1ccc(C[NH2+][C@H](CN)C2CC2)cc1[N+](=O)[O-] ZINC000414797350 387070406 /nfs/dbraw/zinc/07/04/06/387070406.db2.gz INSFPTJFDPFXRP-GFCCVEGCSA-N 1 3 249.314 1.730 20 5 BDBDHO NC[C@@H]([NH2+]Cc1ccc([N+](=O)[O-])cc1)C1CC1 ZINC000414813675 387231747 /nfs/dbraw/zinc/23/17/47/387231747.db2.gz YPFJLVXZOZBJOT-GFCCVEGCSA-N 1 3 235.287 1.422 20 5 BDBDHO [NH3+]CCCCNCc1ccc([N+](=O)[O-])cc1F ZINC000414908595 387600556 /nfs/dbraw/zinc/60/05/56/387600556.db2.gz QGLSZRRWKWDBTD-UHFFFAOYSA-N 1 3 241.266 1.562 20 5 BDBDHO [NH3+]CC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000044511831 181365821 /nfs/dbraw/zinc/36/58/21/181365821.db2.gz VANXXCRPPHLXJX-UHFFFAOYSA-N 1 3 249.314 1.766 20 5 BDBDHO C[C@H](C[NH3+])CN[C@@H]1Cc2ccc([N+](=O)[O-])cc2C1 ZINC001254582738 969745941 /nfs/dbraw/zinc/74/59/41/969745941.db2.gz WQEIDZRJRCNWTR-BXKDBHETSA-N 1 3 249.314 1.246 20 5 BDBDHO C[C@H](CN)C[NH2+][C@@H]1Cc2ccc([N+](=O)[O-])cc2C1 ZINC001254582738 969745949 /nfs/dbraw/zinc/74/59/49/969745949.db2.gz WQEIDZRJRCNWTR-BXKDBHETSA-N 1 3 249.314 1.246 20 5 BDBDHO N[C@H]1C[C@H]([NH2+]CCc2ccc([N+](=O)[O-])cc2)C1 ZINC001580430480 986846922 /nfs/dbraw/zinc/84/69/22/986846922.db2.gz NNAZWBVDPUQZOQ-XYPYZODXSA-N 1 3 235.287 1.217 20 5 BDBDHO O=[N+]([O-])c1ccccc1CNCC1CC[NH2+]CC1 ZINC000094010405 398244341 /nfs/dbraw/zinc/24/43/41/398244341.db2.gz YQDPVSPXCRZZPQ-UHFFFAOYSA-N 1 3 249.314 1.684 20 5 BDBDHO Cc1ccc(C[NH2+][C@@H](CN)C2CC2)cc1[N+](=O)[O-] ZINC000414797351 387069703 /nfs/dbraw/zinc/06/97/03/387069703.db2.gz INSFPTJFDPFXRP-LBPRGKRZSA-N 1 3 249.314 1.730 20 5 BDBDHO [NH3+][C@H]1C[C@@H](CNCc2ccccc2[N+](=O)[O-])C1 ZINC000904363152 584874344 /nfs/dbraw/zinc/87/43/44/584874344.db2.gz CMRAWNNIQSXGDT-JGZJWPJOSA-N 1 3 235.287 1.422 20 5 BDBDHO O=[N+]([O-])C[C@@H]1CC[C@H](N[C@@H]2CCCC[NH2+]C2)C1 ZINC001246091301 987397036 /nfs/dbraw/zinc/39/70/36/987397036.db2.gz OVPMNWGRCVQSAX-GRYCIOLGSA-N 1 3 241.335 1.164 20 5 BDBDHO [NH3+]CC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000044511833 181365390 /nfs/dbraw/zinc/36/53/90/181365390.db2.gz VHVWTRWULMHCJE-UHFFFAOYSA-N 1 3 249.314 1.766 20 5 BDBDHO C[C@@H](C[NH3+])CNC/C=C/c1ccccc1[N+](=O)[O-] ZINC000414872122 387581703 /nfs/dbraw/zinc/58/17/03/387581703.db2.gz FHBZLXXUTIGUDC-MALLOTDXSA-N 1 3 249.314 1.792 20 5 BDBDHO C[C@@H]([NH2+]C/C=C/c1ccccc1[N+](=O)[O-])[C@H](C)N ZINC000415012627 387663413 /nfs/dbraw/zinc/66/34/13/387663413.db2.gz SYCHEYLUHMZJGT-KKSDUGGKSA-N 1 3 249.314 1.933 20 5 BDBDHO C[C@@H](C[N+](C)(C)C)Oc1ccnc(N)c1 ZINC001226654364 975003194 /nfs/dbraw/zinc/00/31/94/975003194.db2.gz YFLXSASWCGWACK-VIFPVBQESA-N 1 3 210.301 1.137 20 5 BDBDHO C[C@H]1CC[C@@H](C[NH3+])N1[C@@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001246545425 987922530 /nfs/dbraw/zinc/92/25/30/987922530.db2.gz KPCUQNHTSLIDPM-QCNOEVLYSA-N 1 3 241.335 1.243 20 5 BDBDHO O=[N+]([O-])c1ccc(CC[NH2+]C2CCNCC2)cc1 ZINC000040676019 373586841 /nfs/dbraw/zinc/58/68/41/373586841.db2.gz SLVHAVKNMLXBLH-UHFFFAOYSA-N 1 3 249.314 1.479 20 5 BDBDHO O=[N+]([O-])c1ccc(CCNC2CC[NH2+]CC2)cc1 ZINC000040676019 373586850 /nfs/dbraw/zinc/58/68/50/373586850.db2.gz SLVHAVKNMLXBLH-UHFFFAOYSA-N 1 3 249.314 1.479 20 5 BDBDHO O=[N+]([O-])c1ccccc1CNCC[C@@H]1CC[NH2+]C1 ZINC000414830004 387271073 /nfs/dbraw/zinc/27/10/73/387271073.db2.gz LMAQFIXVTCVUQC-NSHDSACASA-N 1 3 249.314 1.684 20 5 BDBDHO C[C@H](N)[C@H](C)[NH2+]C/C=C/c1ccccc1[N+](=O)[O-] ZINC000415012626 387663570 /nfs/dbraw/zinc/66/35/70/387663570.db2.gz SYCHEYLUHMZJGT-BZCKNUJPSA-N 1 3 249.314 1.933 20 5 BDBDHO C[C@H](NCCc1ccc([N+](=O)[O-])cc1)C1C[NH2+]C1 ZINC000422734329 388686978 /nfs/dbraw/zinc/68/69/78/388686978.db2.gz CMEUPVCHTTUBOT-JTQLQIEISA-N 1 3 249.314 1.335 20 5 BDBDHO C[C@H]([NH2+]CCc1ccc([N+](=O)[O-])cc1)C1CNC1 ZINC000422734329 388686981 /nfs/dbraw/zinc/68/69/81/388686981.db2.gz CMEUPVCHTTUBOT-JTQLQIEISA-N 1 3 249.314 1.335 20 5 BDBDHO C[C@H](Cc1ccccc1[N+](=O)[O-])NCCC[NH3+] ZINC000423178603 388688910 /nfs/dbraw/zinc/68/89/10/388688910.db2.gz CDQIXHHNHWWMAY-SNVBAGLBSA-N 1 3 237.303 1.464 20 5 BDBDHO C[C@H](Cc1ccccc1[N+](=O)[O-])[NH2+]CCCN ZINC000423178603 388688913 /nfs/dbraw/zinc/68/89/13/388688913.db2.gz CDQIXHHNHWWMAY-SNVBAGLBSA-N 1 3 237.303 1.464 20 5 BDBDHO C[C@@](CN)([NH2+]Cc1ccc([N+](=O)[O-])cc1)C1CC1 ZINC000430587620 388728995 /nfs/dbraw/zinc/72/89/95/388728995.db2.gz WSCFPEIDUDRNEH-ZDUSSCGKSA-N 1 3 249.314 1.812 20 5 BDBDHO CCC[N@H+](CCCN)[C@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001168965923 969318518 /nfs/dbraw/zinc/31/85/18/969318518.db2.gz DKTUHIKLCZNHBW-RYUDHWBXSA-N 1 3 243.351 1.493 20 5 BDBDHO CCC[N@@H+](CCCN)[C@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001168965923 969318523 /nfs/dbraw/zinc/31/85/23/969318523.db2.gz DKTUHIKLCZNHBW-RYUDHWBXSA-N 1 3 243.351 1.493 20 5 BDBDHO C[C@@H]1CC[N@@H+]([C@@H]2CC[C@@H](C[N+](=O)[O-])C2)C[C@@H]1N ZINC001246564216 988019971 /nfs/dbraw/zinc/01/99/71/988019971.db2.gz DPCZQCISRLJWKE-KKOKHZNYSA-N 1 3 241.335 1.101 20 5 BDBDHO C[C@@H]1CC[N@H+]([C@@H]2CC[C@@H](C[N+](=O)[O-])C2)C[C@@H]1N ZINC001246564216 988019986 /nfs/dbraw/zinc/01/99/86/988019986.db2.gz DPCZQCISRLJWKE-KKOKHZNYSA-N 1 3 241.335 1.101 20 5 BDBDHO NC[C@H]([NH2+]Cc1ccc([N+](=O)[O-])cc1)C1CC1 ZINC000414813678 386636712 /nfs/dbraw/zinc/63/67/12/386636712.db2.gz YPFJLVXZOZBJOT-LBPRGKRZSA-N 1 3 235.287 1.422 20 5 BDBDHO C[C@@H](CCC[NH3+])NCc1csc([N+](=O)[O-])c1 ZINC000415021862 387670018 /nfs/dbraw/zinc/67/00/18/387670018.db2.gz LBMDQXYINNKUBE-QMMMGPOBSA-N 1 3 243.332 1.873 20 5 BDBDHO [NH3+]C[C@@H]1CC[C@H](NCc2ccccc2[N+](=O)[O-])C1 ZINC000415031556 387672301 /nfs/dbraw/zinc/67/23/01/387672301.db2.gz HCFSODOWDLDFTP-PWSUYJOCSA-N 1 3 249.314 1.812 20 5 BDBDHO [NH3+]CC1CC(NCc2ccccc2[N+](=O)[O-])C1 ZINC000904363731 584874265 /nfs/dbraw/zinc/87/42/65/584874265.db2.gz MTNMKSIPNYCTNM-UHFFFAOYSA-N 1 3 235.287 1.422 20 5 BDBDHO CC(C)[N@H+](CCCN)[C@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001168965681 969319508 /nfs/dbraw/zinc/31/95/08/969319508.db2.gz BYIOXJAFKRBKFS-NEPJUHHUSA-N 1 3 243.351 1.491 20 5 BDBDHO CC(C)[N@@H+](CCCN)[C@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001168965681 969319518 /nfs/dbraw/zinc/31/95/18/969319518.db2.gz BYIOXJAFKRBKFS-NEPJUHHUSA-N 1 3 243.351 1.491 20 5 BDBDHO C[C@@H](C[NH3+])CN[C@H]1Cc2ccc([N+](=O)[O-])cc2C1 ZINC001254582739 969744420 /nfs/dbraw/zinc/74/44/20/969744420.db2.gz WQEIDZRJRCNWTR-CABZTGNLSA-N 1 3 249.314 1.246 20 5 BDBDHO C[C@@H](CN)C[NH2+][C@H]1Cc2ccc([N+](=O)[O-])cc2C1 ZINC001254582739 969744427 /nfs/dbraw/zinc/74/44/27/969744427.db2.gz WQEIDZRJRCNWTR-CABZTGNLSA-N 1 3 249.314 1.246 20 5 BDBDHO [NH3+]CC1CCN(Cc2ccccc2[N+](=O)[O-])CC1 ZINC000044511835 181365307 /nfs/dbraw/zinc/36/53/07/181365307.db2.gz DVSDYUYOCDTUJT-UHFFFAOYSA-N 1 3 249.314 1.766 20 5 BDBDHO