smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Clc1cccc(N2CC[N+]3(CCCC3)CC2)c1 ZINC000013724951 134689212 /nfs/dbraw/zinc/68/92/12/134689212.db2.gz YTEWJUABOTYGOY-UHFFFAOYSA-N 1 0 251.781 2.771 1 5 CFBFRO C[C@H]([NH2+]C(C)(C)C)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000045366155 175362509 /nfs/dbraw/zinc/36/25/09/175362509.db2.gz DDDMGCMKOCLAAT-VIFPVBQESA-N 1 0 250.298 2.554 1 5 CFBFRO C[N+]1(C)CCC(C(=O)c2c[nH]c3ccccc23)CC1 ZINC000029346627 717118305 /nfs/dbraw/zinc/11/83/05/717118305.db2.gz KFKLPYXNNKLODO-UHFFFAOYSA-O 1 0 257.357 2.837 1 5 CFBFRO C[C@H]1CCC[N+]1(C)COC(=O)C1(c2ccccc2)CC1 ZINC000027547039 171520341 /nfs/dbraw/zinc/52/03/41/171520341.db2.gz SQFJYVKWLHBVNY-PIVQAISJSA-N 1 0 274.384 2.848 1 5 CFBFRO CC(=O)O[C@]12CC[N@+]3(C)CCCC[C@H]3C1=Nc1ccccc12 ZINC000254140665 717170230 /nfs/dbraw/zinc/17/02/30/717170230.db2.gz ARMUPILZTCCSMV-QRFRQXIXSA-N 1 0 299.394 2.934 1 5 CFBFRO C[N+](C)(C)CCS[C@@H](N=O)C(=O)c1ccc(F)cc1 ZINC000169713412 717157216 /nfs/dbraw/zinc/15/72/16/717157216.db2.gz NIKDLPXINGICCT-CYBMUJFWSA-N 1 0 285.364 2.540 1 5 CFBFRO CC(CO)(CO)[NH2+]Cc1ccc2cc3ccccc3cc2c1 ZINC000005761717 170137855 /nfs/dbraw/zinc/13/78/55/170137855.db2.gz FFVXOUFXDCYDCV-UHFFFAOYSA-N 1 0 295.382 2.826 1 5 CFBFRO CO[C@H]1CC=C2CC[N+]3(C)CCc4ccc(O)cc4[C@]23C1 ZINC000006068327 717104664 /nfs/dbraw/zinc/10/46/64/717104664.db2.gz ZZOIDXABHPNSHY-SPIBDARASA-O 1 0 286.395 2.729 1 5 CFBFRO C/C=C1/C[N+]23CC[C@]1(O)[C@@]2(C)c1[nH]c2ccccc2c1CC3 ZINC000034827356 717124793 /nfs/dbraw/zinc/12/47/93/717124793.db2.gz VJJNRBAFDPRZHQ-XCJMIVPJSA-N 1 0 295.406 2.851 1 5 CFBFRO c1ccc2c(c1)ccc1nc3ccc(C4=[NH+]CCN4)cc3n12 ZINC000028869136 171579159 /nfs/dbraw/zinc/57/91/59/171579159.db2.gz OLWFYWCMMOVPBP-UHFFFAOYSA-N 1 0 286.338 2.991 1 5 CFBFRO CCOP(=O)(OCC)SCC[N+](C)(C)C ZINC000001530628 717088341 /nfs/dbraw/zinc/08/83/41/717088341.db2.gz BJOLKYGKSZKIGU-UHFFFAOYSA-N 1 0 256.328 2.607 1 5 in-man CFBFRO C/C=C1/C[N+]23CC[C@]1(O)[C@]2(C)c1[nH]c2ccccc2c1CC3 ZINC000034827532 717124669 /nfs/dbraw/zinc/12/46/69/717124669.db2.gz VJJNRBAFDPRZHQ-MPPSHZPCSA-N 1 0 295.406 2.851 1 5 CFBFRO C[C@@H]1CCC[N@@+]1(C)COC(=O)C1(c2ccccc2)CC1 ZINC000253740002 717168271 /nfs/dbraw/zinc/16/82/71/717168271.db2.gz SQFJYVKWLHBVNY-KDOFPFPSSA-N 1 0 274.384 2.848 1 5 CFBFRO CC(=O)O[C@]12CC[N@+]3(C)CCCC[C@@H]3C1=Nc1ccccc12 ZINC000254140661 717170223 /nfs/dbraw/zinc/17/02/23/717170223.db2.gz ARMUPILZTCCSMV-KPFFTGBYSA-N 1 0 299.394 2.934 1 5 CFBFRO Oc1cccc(N2CC[N+]3(CCc4ccccc43)CC2)c1 ZINC000066079396 717132479 /nfs/dbraw/zinc/13/24/79/717132479.db2.gz HAHNVTHALBZSFO-UHFFFAOYSA-O 1 0 281.379 2.776 1 5 CFBFRO C[C@@H]([NH2+]C(C)(C)C)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000045366158 175362459 /nfs/dbraw/zinc/36/24/59/175362459.db2.gz DDDMGCMKOCLAAT-SECBINFHSA-N 1 0 250.298 2.554 1 5 CFBFRO CN(C)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1 ZINC000004706994 170002256 /nfs/dbraw/zinc/00/22/56/170002256.db2.gz DCPNUQJHDCGPJQ-UHFFFAOYSA-O 1 0 290.346 2.700 1 5 CFBFRO O=C1Cc2cc([N+](=O)[O-])ccc2[N+]2(CCCCC2)N1 ZINC000034487271 171841502 /nfs/dbraw/zinc/84/15/02/171841502.db2.gz RGNNPFXYEBVSPH-UHFFFAOYSA-O 1 0 262.289 2.514 1 5 CFBFRO C/C=C1\C[N+]23CC[C@@]4(O)c5ccccc5N[C@]42CC[C@H]1C3 ZINC000238733015 717162167 /nfs/dbraw/zinc/16/21/67/717162167.db2.gz RAUNOZPHEDAZCU-KTKJNFAWSA-N 1 0 283.395 2.586 1 5 CFBFRO CC(CO)(CO)[NH2+]Cc1cccc2c3ccccc3ccc12 ZINC000005761724 170137961 /nfs/dbraw/zinc/13/79/61/170137961.db2.gz UEUCHSHNQDHIOW-UHFFFAOYSA-N 1 0 295.382 2.826 1 5 CFBFRO C[C@@H]([NH2+]C1CCCC1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000045364853 175362317 /nfs/dbraw/zinc/36/23/17/175362317.db2.gz AMOKJMKEFDPTPN-SNVBAGLBSA-N 1 0 262.309 2.698 1 5 CFBFRO CC(=O)OCC[N+]1(C)CCC(c2ccccc2)CC1 ZINC000028232968 717114976 /nfs/dbraw/zinc/11/49/76/717114976.db2.gz XCFWFQXYYGNNMA-UHFFFAOYSA-N 1 0 262.373 2.574 1 5 CFBFRO COc1cc2c[n+](C)c3ccc(O)cc3c2cc1OC ZINC000095582017 185010991 /nfs/dbraw/zinc/01/09/91/185010991.db2.gz PTDPFZNPDRVLPR-UHFFFAOYSA-O 1 0 270.308 2.540 1 5 CFBFRO NC(=[NH2+])c1ccc2nc3ccc4ccccc4n3c2c1 ZINC000028869143 171579100 /nfs/dbraw/zinc/57/91/00/171579100.db2.gz CAJLYCBLWHAXHB-UHFFFAOYSA-N 1 0 260.300 2.925 1 5 CFBFRO C[N+](C)(C)CCS[C@H](N=O)C(=O)c1ccc(F)cc1 ZINC000169713413 717157026 /nfs/dbraw/zinc/15/70/26/717157026.db2.gz NIKDLPXINGICCT-ZDUSSCGKSA-N 1 0 285.364 2.540 1 5 CFBFRO [NH3+]C[C@H](O)c1cc(O)c2[nH]ccc3c4ccccc4nc1c32 ZINC000038945856 174159848 /nfs/dbraw/zinc/15/98/48/174159848.db2.gz PZTPEBCFTKIETH-AWEZNQCLSA-N 1 0 293.326 2.567 1 5 CFBFRO CC(C)(C)C(=O)OC[C@H]1CCC[N+]2(C)CCCC[C@@H]12 ZINC000016036884 277131855 /nfs/dbraw/zinc/13/18/55/277131855.db2.gz NZYBBNQLDAYWJE-LICQEQMYSA-N 1 0 268.421 2.985 1 5 CFBFRO c1ccc(CCN2CC[N+]3(CCCCC3)CC2)cc1 ZINC000028961711 717116312 /nfs/dbraw/zinc/11/63/12/717116312.db2.gz PXJBCEIKSQBMFL-UHFFFAOYSA-N 1 0 259.417 2.545 1 5 CFBFRO C(=C/c1ccccc1)\CN1CC[N+]2(CCCC2)CC1 ZINC000029322921 717118322 /nfs/dbraw/zinc/11/83/22/717118322.db2.gz VLOKBHKPAOMUHU-RMKNXTFCSA-N 1 0 257.401 2.626 1 5 CFBFRO CC(=O)OCC[n+]1cccc2c3ccccc3ccc21 ZINC000169337965 188659078 /nfs/dbraw/zinc/65/90/78/188659078.db2.gz VZQVXSISNPUQPT-UHFFFAOYSA-N 1 0 266.320 2.844 1 5 CFBFRO C[C@H]([NH2+]C1CCCC1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000045364850 175362685 /nfs/dbraw/zinc/36/26/85/175362685.db2.gz AMOKJMKEFDPTPN-JTQLQIEISA-N 1 0 262.309 2.698 1 5 CFBFRO C[C@@H]1C[C@H]2CC(=O)[C@H]3CCC[N+]4(C)CCC=C2[C@]34C1 ZINC000059353045 717131332 /nfs/dbraw/zinc/13/13/32/717131332.db2.gz XPJGEDBHPDSWRZ-MPOKLKFASA-N 1 0 260.401 2.931 1 5 CFBFRO C[C@@H]1CCC[N+]1(C)COC(=O)C1(c2ccccc2)CC1 ZINC000027547035 717114688 /nfs/dbraw/zinc/11/46/88/717114688.db2.gz SQFJYVKWLHBVNY-IKJXHCRLSA-N 1 0 274.384 2.848 1 5 CFBFRO CCCC(=O)N[C@@H]1C[N+]2(Cc3ccccc3)CCC1CC2 ZINC000087722705 717137841 /nfs/dbraw/zinc/13/78/41/717137841.db2.gz LHKCPOVBIVQSCE-OHTSDLOESA-O 1 0 287.427 2.712 1 5 CFBFRO Cc1ccc(C(=O)[C@@H](N=O)SCC[N+](C)(C)C)cc1 ZINC000169713398 717156988 /nfs/dbraw/zinc/15/69/88/717156988.db2.gz XAKMAITWBMHEPV-AWEZNQCLSA-N 1 0 281.401 2.710 1 5 CFBFRO C[N+](C)(C)CCOC(=O)Nc1cc(Cl)nc(Cl)c1 ZINC000028977292 717116416 /nfs/dbraw/zinc/11/64/16/717116416.db2.gz ZXPZEJSAGPTIIV-UHFFFAOYSA-O 1 0 293.174 2.643 1 5 CFBFRO CC(=O)OCC[n+]1c2ccccc2cc2ccccc21 ZINC000169337977 188659326 /nfs/dbraw/zinc/65/93/26/188659326.db2.gz LKQULFGNNPKDKZ-UHFFFAOYSA-N 1 0 266.320 2.844 1 5 CFBFRO CC(C)(C)C(=O)OC[C@@H]1CCC[N+]2(C)CCCC[C@@H]12 ZINC000001651291 275810886 /nfs/dbraw/zinc/81/08/86/275810886.db2.gz NZYBBNQLDAYWJE-CBVZESEGSA-N 1 0 268.421 2.985 1 5 CFBFRO C[N+]1(COC(=O)C23CC4CC(CC(C4)C2)C3)CCCC1 ZINC000027546655 717114612 /nfs/dbraw/zinc/11/46/12/717114612.db2.gz CAERXBPOGRVZFW-UHFFFAOYSA-N 1 0 278.416 2.944 1 5 CFBFRO C[C@H]1CCC[N@+]1(C)COC(=O)C1(c2ccccc2)CC1 ZINC000253739998 717168302 /nfs/dbraw/zinc/16/83/02/717168302.db2.gz SQFJYVKWLHBVNY-KBXCAEBGSA-N 1 0 274.384 2.848 1 5 CFBFRO CC(=O)O[C@]12CC[N@@+]3(C)CCCC[C@@H]3C1=Nc1ccccc12 ZINC000254140657 717170236 /nfs/dbraw/zinc/17/02/36/717170236.db2.gz ARMUPILZTCCSMV-IMFGXOCKSA-N 1 0 299.394 2.934 1 5 CFBFRO [NH3+]C[C@@H](O)c1cc(O)c2[nH]ccc3c4ccccc4nc1c32 ZINC000038945855 174159735 /nfs/dbraw/zinc/15/97/35/174159735.db2.gz PZTPEBCFTKIETH-CQSZACIVSA-N 1 0 293.326 2.567 1 5 CFBFRO Cc1ccc(C(=O)[C@H](N=O)SCC[N+](C)(C)C)cc1 ZINC000169713399 717157224 /nfs/dbraw/zinc/15/72/24/717157224.db2.gz XAKMAITWBMHEPV-CQSZACIVSA-N 1 0 281.401 2.710 1 5 CFBFRO C[N+]1(C)CC=C(COC(=O)Nc2cccc(Cl)c2)C1 ZINC000028760557 717115941 /nfs/dbraw/zinc/11/59/41/717115941.db2.gz HWNPPUPHAKMZIV-UHFFFAOYSA-O 1 0 281.763 2.905 1 5 CFBFRO C[N+](C)(C)c1cccc(OP2(=O)OCCCO2)c1 ZINC000029319673 717118502 /nfs/dbraw/zinc/11/85/02/717118502.db2.gz AAAXLJPZGIKJRZ-UHFFFAOYSA-N 1 0 272.261 2.807 1 5 CFBFRO C[C@H]1CCC[N@@+]1(C)COC(=O)C1(c2ccccc2)CC1 ZINC000253740004 717168428 /nfs/dbraw/zinc/16/84/28/717168428.db2.gz SQFJYVKWLHBVNY-KSSFIOAISA-N 1 0 274.384 2.848 1 5 CFBFRO COc1ccc2c(c1)c1cc(OC)c(OC)cc1c[n+]2C ZINC000095584523 185012401 /nfs/dbraw/zinc/01/24/01/185012401.db2.gz KAPZWZZLLFWYIK-UHFFFAOYSA-N 1 0 284.335 2.843 1 5 CFBFRO C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2 ZINC000013635184 170571114 /nfs/dbraw/zinc/57/11/14/170571114.db2.gz ZWBSKLBCHZUQHL-YIONKMFJSA-N 1 0 260.357 2.613 1 5 CFBFRO C[C@@H]1CCC[N@+]1(C)COC(=O)C1(c2ccccc2)CC1 ZINC000253740007 717168330 /nfs/dbraw/zinc/16/83/30/717168330.db2.gz SQFJYVKWLHBVNY-RDTXWAMCSA-N 1 0 274.384 2.848 1 5 CFBFRO Cc1ccc(CS(=O)(=O)CCC[N+]2(C)CCCC2)cc1 ZINC000103249169 185819827 /nfs/dbraw/zinc/81/98/27/185819827.db2.gz BKJCZOHEHHLZSF-UHFFFAOYSA-N 1 0 296.456 2.540 1 5 CFBFRO COCc1ccc2c(c1)c1ccc3c(c1c[n+]2C)OCO3 ZINC000040393818 174252822 /nfs/dbraw/zinc/25/28/22/174252822.db2.gz FWYSONBGTXIDGZ-UHFFFAOYSA-N 1 0 282.319 2.693 1 5 CFBFRO C[N+](C)(C)CCOc1ccc(CCc2ccccc2)nc1 ZINC000036079930 717125297 /nfs/dbraw/zinc/12/52/97/717125297.db2.gz MFYVWEWFBIMQAH-UHFFFAOYSA-N 1 0 285.411 2.952 1 5 CFBFRO CC(=O)O[C@@H]1[C@@H]2CC[C@H]1[C@@H]([N+]1(C)CCCCC1)CC2 ZINC000000518257 169660659 /nfs/dbraw/zinc/66/06/59/169660659.db2.gz WLZIRSCGQBPXHK-FXUDXRNXSA-N 1 0 266.405 2.737 1 5 CFBFRO c1ccc(OCCCCN2CC[N+]3(CCCC3)CC2)cc1 ZINC000029322075 717118580 /nfs/dbraw/zinc/11/85/80/717118580.db2.gz NFTXUEAXEVMXMI-UHFFFAOYSA-N 1 0 289.443 2.772 1 5 CFBFRO Cc1[nH]c2ccc([N+](=O)[O-])cc2c1C1=CC[NH2+]CC1 ZINC000096910228 185128893 /nfs/dbraw/zinc/12/88/93/185128893.db2.gz BHGFZMQEWPXOSG-UHFFFAOYSA-N 1 0 257.293 2.761 1 5 CFBFRO C[N+]1(C)CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013470057 717108090 /nfs/dbraw/zinc/10/80/90/717108090.db2.gz QVUDKRKAJKNMSO-UHFFFAOYSA-N 1 0 259.295 2.602 1 5 CFBFRO CCCC(=O)N[C@H]1C[N+]2(Cc3ccccc3)CCC1CC2 ZINC000087722707 717137698 /nfs/dbraw/zinc/13/76/98/717137698.db2.gz LHKCPOVBIVQSCE-GNZRSQJKSA-O 1 0 287.427 2.712 1 5 CFBFRO CC(=O)O[C@]12CC[N@@+]3(C)CCCC[C@H]3C1=Nc1ccccc12 ZINC000254140667 717170286 /nfs/dbraw/zinc/17/02/86/717170286.db2.gz ARMUPILZTCCSMV-XKGZKEIXSA-N 1 0 299.394 2.934 1 5 CFBFRO C/C=C1/C[N+]23CC[C@@]4(O)c5ccccc5N[C@]42CC[C@H]1C3 ZINC000238789298 717163558 /nfs/dbraw/zinc/16/35/58/717163558.db2.gz RAUNOZPHEDAZCU-KRWFWFMWSA-N 1 0 283.395 2.586 1 5 CFBFRO c1ccc(CCN2CC[N+]3(CC2)CCCCCC3)cc1 ZINC000028961741 171582006 /nfs/dbraw/zinc/58/20/06/171582006.db2.gz XTFZPNXFZBPUCI-UHFFFAOYSA-N 1 0 273.444 2.936 1 5 CFBFRO