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](NCCc1ccc([N+](=O)[O-])cc1)[C@@H]1CCC[NH2+]C1 ZINC000580431880 322316835 /nfs/dbraw/zinc/31/68/35/322316835.db2.gz SGGCGTWHVRCMBT-GXTWGEPZSA-N 1 3 277.368 2.115 10 5 CEBEHO C[C@H]([NH2+]CCc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCNC1 ZINC000580431880 322316838 /nfs/dbraw/zinc/31/68/38/322316838.db2.gz SGGCGTWHVRCMBT-GXTWGEPZSA-N 1 3 277.368 2.115 10 5 CEBEHO CN(C)CCOc1cc(C[NH2+]C(C)(C)C)ccc1[N+](=O)[O-] ZINC000050517349 521798529 /nfs/dbraw/zinc/79/85/29/521798529.db2.gz HSQOXWRYBUFULH-UHFFFAOYSA-N 1 3 295.383 2.423 10 5 CEBEHO C[C@@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)[C@H]1CCCN(C)C1 ZINC000052926163 525535680 /nfs/dbraw/zinc/53/56/80/525535680.db2.gz RHALKVUYQOMSBP-OCCSQVGLSA-N 1 3 277.368 2.415 10 5 CEBEHO CN(CCc1ccc([N+](=O)[O-])cc1)[C@H]1CCC[NH2+]CC1 ZINC000231669149 370486318 /nfs/dbraw/zinc/48/63/18/370486318.db2.gz GGHSJPCEKXLDAQ-AWEZNQCLSA-N 1 3 277.368 2.211 10 5 CEBEHO C[C@H]([NH3+])C1CCN(CCc2ccccc2[N+](=O)[O-])CC1 ZINC000110651172 186310902 /nfs/dbraw/zinc/31/09/02/186310902.db2.gz KAUHUBCFDORBFF-LBPRGKRZSA-N 1 3 277.368 2.197 10 5 CEBEHO CCC[NH2+]Cc1ccc([N+](=O)[O-])c(OCCN(C)C)c1 ZINC000050517124 519951802 /nfs/dbraw/zinc/95/18/02/519951802.db2.gz KVIULZDVSYUMMY-UHFFFAOYSA-N 1 3 281.356 2.035 10 5 CEBEHO CN(C)CCOc1ccc(C[NH2+]C(C)(C)C)cc1[N+](=O)[O-] ZINC000062730600 521799261 /nfs/dbraw/zinc/79/92/61/521799261.db2.gz FHXZKHJHWOPIJQ-UHFFFAOYSA-N 1 3 295.383 2.423 10 5 CEBEHO CN1CCC[C@H]([NH2+]Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000086819047 179348491 /nfs/dbraw/zinc/34/84/91/179348491.db2.gz MEPBAYIGEYNNLL-ZDUSSCGKSA-N 1 3 263.341 2.169 10 5 CEBEHO C[C@H](NCCc1ccc([N+](=O)[O-])cc1)[C@H]1CCC[NH2+]C1 ZINC000580431881 322316803 /nfs/dbraw/zinc/31/68/03/322316803.db2.gz SGGCGTWHVRCMBT-JSGCOSHPSA-N 1 3 277.368 2.115 10 5 CEBEHO C[C@H]([NH2+]CCc1ccc([N+](=O)[O-])cc1)[C@H]1CCCNC1 ZINC000580431881 322316805 /nfs/dbraw/zinc/31/68/05/322316805.db2.gz SGGCGTWHVRCMBT-JSGCOSHPSA-N 1 3 277.368 2.115 10 5 CEBEHO CN(CCc1ccc([N+](=O)[O-])cc1)[C@@H]1CCC[NH2+]CC1 ZINC000231669143 370486307 /nfs/dbraw/zinc/48/63/07/370486307.db2.gz GGHSJPCEKXLDAQ-CQSZACIVSA-N 1 3 277.368 2.211 10 5 CEBEHO CNCc1ccc([N+](=O)[O-])c(OCCC[NH+]2CCCC2)c1 ZINC000050516655 522125212 /nfs/dbraw/zinc/12/52/12/522125212.db2.gz QOFOPKOOJNULCT-UHFFFAOYSA-N 1 3 293.367 2.179 10 5 CEBEHO C[C@H](N[C@@H]1CCC[C@@H]1C[NH3+])c1cccc([N+](=O)[O-])c1 ZINC000089149988 290010108 /nfs/dbraw/zinc/01/01/08/290010108.db2.gz OLVXIJGLBUSYTC-ZKYQVNSYSA-N 1 3 263.341 2.373 10 5 CEBEHO C[C@@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)[C@@H]1CCCN(C)C1 ZINC000052926161 525536704 /nfs/dbraw/zinc/53/67/04/525536704.db2.gz RHALKVUYQOMSBP-TZMCWYRMSA-N 1 3 277.368 2.415 10 5 CEBEHO CN1CCC[C@H]([NH2+]Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000086818607 179347135 /nfs/dbraw/zinc/34/71/35/179347135.db2.gz MGSKJFBCQQJZAD-ZDUSSCGKSA-N 1 3 263.341 2.169 10 5 CEBEHO CC(C)C[NH2+]Cc1ccc([N+](=O)[O-])c(OCCN(C)C)c1 ZINC000062733412 519747484 /nfs/dbraw/zinc/74/74/84/519747484.db2.gz BBAAFCOHDAIDNP-UHFFFAOYSA-N 1 3 295.383 2.281 10 5 CEBEHO C[NH2+]Cc1ccc([N+](=O)[O-])c(OCCN2CCCCC2)c1 ZINC000050516684 522125966 /nfs/dbraw/zinc/12/59/66/522125966.db2.gz UMOBLDMQTDXNDM-UHFFFAOYSA-N 1 3 293.367 2.179 10 5 CEBEHO C[C@H](CC[NH+](C)C)NCCc1ccccc1[N+](=O)[O-] ZINC000062726478 524162197 /nfs/dbraw/zinc/16/21/97/524162197.db2.gz MFITVSGFAHFNJE-GFCCVEGCSA-N 1 3 265.357 2.067 10 5 CEBEHO CC[NH+](CC)CCCNCCc1ccccc1[N+](=O)[O-] ZINC000062726187 520622500 /nfs/dbraw/zinc/62/25/00/520622500.db2.gz KGFRLABEZABTEK-UHFFFAOYSA-N 1 3 279.384 2.459 10 5 CEBEHO CCN(CC)CCC[NH2+]CCc1ccccc1[N+](=O)[O-] ZINC000062726187 520622508 /nfs/dbraw/zinc/62/25/08/520622508.db2.gz KGFRLABEZABTEK-UHFFFAOYSA-N 1 3 279.384 2.459 10 5 CEBEHO Cc1cc(NC[C@@H](C)[NH3+])c2cc([N+](=O)[O-])ccc2n1 ZINC000122228719 344305282 /nfs/dbraw/zinc/30/52/82/344305282.db2.gz GFBDCUSXUOSINY-MRVPVSSYSA-N 1 3 260.297 2.211 10 5 CEBEHO C[C@@H]([NH3+])C1CCN(CCc2ccccc2[N+](=O)[O-])CC1 ZINC000110651175 186311167 /nfs/dbraw/zinc/31/11/67/186311167.db2.gz KAUHUBCFDORBFF-GFCCVEGCSA-N 1 3 277.368 2.197 10 5 CEBEHO CC[NH2+]Cc1ccc([N+](=O)[O-])c(OCCN2CCCC2)c1 ZINC000050516933 520002190 /nfs/dbraw/zinc/00/21/90/520002190.db2.gz HBSNYJRAZCQVMT-UHFFFAOYSA-N 1 3 293.367 2.179 10 5 CEBEHO O=[N+]([O-])c1ccccc1CCNCCC[NH+]1CCCC1 ZINC000062726623 527399603 /nfs/dbraw/zinc/39/96/03/527399603.db2.gz SLPPHHJNYPNSCO-UHFFFAOYSA-N 1 3 277.368 2.213 10 5 CEBEHO O=[N+]([O-])c1ccccc1CC[NH2+]CCCN1CCCC1 ZINC000062726623 527399606 /nfs/dbraw/zinc/39/96/06/527399606.db2.gz SLPPHHJNYPNSCO-UHFFFAOYSA-N 1 3 277.368 2.213 10 5 CEBEHO C[NH+](C)CC(C)(C)CNCCc1ccccc1[N+](=O)[O-] ZINC000062726155 524046419 /nfs/dbraw/zinc/04/64/19/524046419.db2.gz HTNCMEMUDLOHEO-UHFFFAOYSA-N 1 3 279.384 2.315 10 5 CEBEHO C[C@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)[C@H]1CCCN(C)C1 ZINC000052926162 525459640 /nfs/dbraw/zinc/45/96/40/525459640.db2.gz RHALKVUYQOMSBP-JSGCOSHPSA-N 1 3 277.368 2.415 10 5 CEBEHO Cc1cc(NC[C@H]2CC[NH2+]C2)c2cc([N+](=O)[O-])ccc2n1 ZINC000122234399 280627400 /nfs/dbraw/zinc/62/74/00/280627400.db2.gz YDJCFPRITATNHB-NSHDSACASA-N 1 3 286.335 2.473 10 5 CEBEHO [NH3+]C1C[C@H]2CC[C@@H](C1)N2CCc1ccc([N+](=O)[O-])cc1 ZINC000040750389 174394851 /nfs/dbraw/zinc/39/48/51/174394851.db2.gz KTFXAEOXMZSRIJ-LQDVMPOASA-N 1 3 275.352 2.091 10 5 CEBEHO CN1CCC[C@@H]([NH2+]Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000086819048 179347854 /nfs/dbraw/zinc/34/78/54/179347854.db2.gz MEPBAYIGEYNNLL-CYBMUJFWSA-N 1 3 263.341 2.169 10 5 CEBEHO C[C@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)[C@@H]1CCCN(C)C1 ZINC000052926160 525459816 /nfs/dbraw/zinc/45/98/16/525459816.db2.gz RHALKVUYQOMSBP-GXTWGEPZSA-N 1 3 277.368 2.415 10 5 CEBEHO C[NH+]1CCC(CNCc2ccc([N+](=O)[O-])c(F)c2)CC1 ZINC000094773585 184859183 /nfs/dbraw/zinc/85/91/83/184859183.db2.gz NJAWKJUPLCOBMN-UHFFFAOYSA-N 1 3 281.331 2.165 10 5 CEBEHO C[C@H](CNCCc1ccccc1[N+](=O)[O-])C[NH+]1CCCC1 ZINC000062726622 524483478 /nfs/dbraw/zinc/48/34/78/524483478.db2.gz RMJHTRZCEPVLNV-CQSZACIVSA-N 1 3 291.395 2.459 10 5 CEBEHO C[C@H](C[NH2+]CCc1ccccc1[N+](=O)[O-])CN1CCCC1 ZINC000062726622 524483483 /nfs/dbraw/zinc/48/34/83/524483483.db2.gz RMJHTRZCEPVLNV-CQSZACIVSA-N 1 3 291.395 2.459 10 5 CEBEHO C[NH+](C)CCOc1ccc([N+](=O)[O-])cc1CNC(C)(C)C ZINC000062731991 521802285 /nfs/dbraw/zinc/80/22/85/521802285.db2.gz LCMWKAHRAWJUKU-UHFFFAOYSA-N 1 3 295.383 2.423 10 5 CEBEHO C[C@H](N[C@H]1CCC[C@@H]1C[NH3+])c1cccc([N+](=O)[O-])c1 ZINC000089149990 631183133 /nfs/dbraw/zinc/18/31/33/631183133.db2.gz OLVXIJGLBUSYTC-SUHUHFCYSA-N 1 3 263.341 2.373 10 5 CEBEHO Cc1cc(NC[C@@H]2CC[NH2+]C2)c2cc([N+](=O)[O-])ccc2n1 ZINC000122234150 274718835 /nfs/dbraw/zinc/71/88/35/274718835.db2.gz YDJCFPRITATNHB-LLVKDONJSA-N 1 3 286.335 2.473 10 5 CEBEHO Cc1cc(NC[C@H](C)[NH3+])c2cc([N+](=O)[O-])ccc2n1 ZINC000122228977 344305415 /nfs/dbraw/zinc/30/54/15/344305415.db2.gz GFBDCUSXUOSINY-QMMMGPOBSA-N 1 3 260.297 2.211 10 5 CEBEHO Cc1cc(NCCC[NH3+])c2cc([N+](=O)[O-])ccc2n1 ZINC000122164574 394809173 /nfs/dbraw/zinc/80/91/73/394809173.db2.gz ZTABCOKRJIASKC-UHFFFAOYSA-N 1 3 260.297 2.212 10 5 CEBEHO CN1CCC[C@@H]([NH2+]Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000086818608 179347379 /nfs/dbraw/zinc/34/73/79/179347379.db2.gz MGSKJFBCQQJZAD-CYBMUJFWSA-N 1 3 263.341 2.169 10 5 CEBEHO C[C@@H](NCCc1ccc([N+](=O)[O-])cc1)[C@@H]1CCC[NH2+]C1 ZINC000580431883 322316729 /nfs/dbraw/zinc/31/67/29/322316729.db2.gz SGGCGTWHVRCMBT-TZMCWYRMSA-N 1 3 277.368 2.115 10 5 CEBEHO C[C@@H]([NH2+]CCc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCNC1 ZINC000580431883 322316732 /nfs/dbraw/zinc/31/67/32/322316732.db2.gz SGGCGTWHVRCMBT-TZMCWYRMSA-N 1 3 277.368 2.115 10 5 CEBEHO C[C@H](N[C@@H]1CCC[C@H]1C[NH3+])c1cccc([N+](=O)[O-])c1 ZINC000251540505 299381970 /nfs/dbraw/zinc/38/19/70/299381970.db2.gz OLVXIJGLBUSYTC-VHRBIJSZSA-N 1 3 263.341 2.373 10 5 CEBEHO C[C@@H](CC[NH+](C)C)NCCc1ccccc1[N+](=O)[O-] ZINC000062726477 524474698 /nfs/dbraw/zinc/47/46/98/524474698.db2.gz MFITVSGFAHFNJE-LBPRGKRZSA-N 1 3 265.357 2.067 10 5 CEBEHO C[N@H+]1[C@@H]2CC[C@H]1CC(NCCc1ccc([N+](=O)[O-])cc1)C2 ZINC000040675954 174373283 /nfs/dbraw/zinc/37/32/83/174373283.db2.gz QTIWFMJHFYUAIJ-VHRNVKJDSA-N 1 3 289.379 2.352 10 5 CEBEHO C[N@@H+]1[C@@H]2CC[C@H]1CC(NCCc1ccc([N+](=O)[O-])cc1)C2 ZINC000040675954 174373285 /nfs/dbraw/zinc/37/32/85/174373285.db2.gz QTIWFMJHFYUAIJ-VHRNVKJDSA-N 1 3 289.379 2.352 10 5 CEBEHO CCNCc1ccc([N+](=O)[O-])c(OCC[NH+](CC)CC)c1 ZINC000050517024 520001911 /nfs/dbraw/zinc/00/19/11/520001911.db2.gz LEVQIAMDHJORRA-UHFFFAOYSA-N 1 3 295.383 2.425 10 5 CEBEHO CC(C)[NH2+]Cc1ccc([N+](=O)[O-])c(OCCN(C)C)c1 ZINC000050517210 519727473 /nfs/dbraw/zinc/72/74/73/519727473.db2.gz KEWDCXYMGGLATI-UHFFFAOYSA-N 1 3 281.356 2.033 10 5 CEBEHO C[C@@H](NCCc1ccc([N+](=O)[O-])cc1)[C@H]1CCC[NH2+]C1 ZINC000580431882 322316928 /nfs/dbraw/zinc/31/69/28/322316928.db2.gz SGGCGTWHVRCMBT-OCCSQVGLSA-N 1 3 277.368 2.115 10 5 CEBEHO C[C@@H]([NH2+]CCc1ccc([N+](=O)[O-])cc1)[C@H]1CCCNC1 ZINC000580431882 322316930 /nfs/dbraw/zinc/31/69/30/322316930.db2.gz SGGCGTWHVRCMBT-OCCSQVGLSA-N 1 3 277.368 2.115 10 5 CEBEHO C[C@@H](CNCCc1ccccc1[N+](=O)[O-])C[NH+]1CCCC1 ZINC000062726621 524737894 /nfs/dbraw/zinc/73/78/94/524737894.db2.gz RMJHTRZCEPVLNV-AWEZNQCLSA-N 1 3 291.395 2.459 10 5 CEBEHO C[C@@H](C[NH2+]CCc1ccccc1[N+](=O)[O-])CN1CCCC1 ZINC000062726621 524737907 /nfs/dbraw/zinc/73/79/07/524737907.db2.gz RMJHTRZCEPVLNV-AWEZNQCLSA-N 1 3 291.395 2.459 10 5 CEBEHO CC[NH+](CC)CCOc1cc(CNC)ccc1[N+](=O)[O-] ZINC000050516861 520695887 /nfs/dbraw/zinc/69/58/87/520695887.db2.gz OYLIBKSJKDAOPC-UHFFFAOYSA-N 1 3 281.356 2.035 10 5 CEBEHO CC(C)C[NH2+]Cc1ccc(OCCN(C)C)c([N+](=O)[O-])c1 ZINC000062730654 519747295 /nfs/dbraw/zinc/74/72/95/519747295.db2.gz ALGODWRFEMWUDK-UHFFFAOYSA-N 1 3 295.383 2.281 10 5 CEBEHO CC[N@H+](CCc1ccccc1[N+](=O)[O-])C1CCNCC1 ZINC000062727095 521165852 /nfs/dbraw/zinc/16/58/52/521165852.db2.gz XFJPMZWLGSURNB-UHFFFAOYSA-N 1 3 277.368 2.211 10 5 CEBEHO CC[N@@H+](CCc1ccccc1[N+](=O)[O-])C1CCNCC1 ZINC000062727095 521165856 /nfs/dbraw/zinc/16/58/56/521165856.db2.gz XFJPMZWLGSURNB-UHFFFAOYSA-N 1 3 277.368 2.211 10 5 CEBEHO CCN(Cc1ccc([N+](=O)[O-])o1)C1CCC([NH3+])CC1 ZINC000091850851 180271998 /nfs/dbraw/zinc/27/19/98/180271998.db2.gz JMHUVUZUIDBRJG-UHFFFAOYSA-N 1 3 267.329 2.280 10 5 CEBEHO C[NH2+]C1CCC(N(C)Cc2ccc([N+](=O)[O-])o2)CC1 ZINC000091872943 180278175 /nfs/dbraw/zinc/27/81/75/180278175.db2.gz HHANKOZPEMPEEN-UHFFFAOYSA-N 1 3 267.329 2.150 10 5 CEBEHO