smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc2c(c(=O)[n-]1)C[C@H](CNc1ccc(C(=O)N[C@@H](CCC[NH3+])C(=O)[O-])cc1)CN2 ZINC000013454666 562987637 /nfs/dbraw/zinc/98/76/37/562987637.db2.gz YYXQTKSKWJEYRP-ABAIWWIYSA-N -1 3 429.481 -0.030 1 0 IBAFHM Nc1nc2c(c(=O)[n-]1)C[C@@H](CNc1ccc(C(=O)N[C@@H](CCC[NH3+])C(=O)[O-])cc1)CN2 ZINC000013454669 562987628 /nfs/dbraw/zinc/98/76/28/562987628.db2.gz YYXQTKSKWJEYRP-NHYWBVRUSA-N -1 3 429.481 -0.030 1 0 IBAFHM Nc1nc2c(c(=O)[n-]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC[NH3+])C(=O)[O-])cc1)CN2 ZINC000013542799 562992721 /nfs/dbraw/zinc/99/27/21/562992721.db2.gz AFOJGUSQUHNDAR-STQMWFEESA-N -1 3 430.469 -0.408 1 0 IBAFHM C[N-]C(=S)OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000013589075 562996159 /nfs/dbraw/zinc/99/61/59/562996159.db2.gz RIKWQOXYQCYEDN-BAYCTPFLSA-N -1 3 444.901 -0.179 1 0 IBAFHM CCC[N-]C(=S)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000013589080 562996191 /nfs/dbraw/zinc/99/61/91/562996191.db2.gz ISGVMLXODTYLCI-RSUGUSAISA-N -1 3 438.510 -0.053 1 0 IBAFHM CC(C)[N-]C(=S)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000013589084 562996174 /nfs/dbraw/zinc/99/61/74/562996174.db2.gz CINHREZUVNXOIY-RSUGUSAISA-N -1 3 438.510 -0.054 1 0 IBAFHM O[C@H]1[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)O[C@H](COC(=S)[N-]C2CC2)[C@H]1O ZINC000013589086 562996195 /nfs/dbraw/zinc/99/61/95/562996195.db2.gz BXJRGEDAELQPHR-RSUGUSAISA-N -1 3 436.494 -0.300 1 0 IBAFHM NCC(=O)NCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000013800659 563007688 /nfs/dbraw/zinc/00/76/88/563007688.db2.gz XSBZIZCYSOMMSS-UHFFFAOYSA-N -1 3 441.491 -0.852 1 0 IBAFHM NCC(=O)NCC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(S(N)(=O)=O)c2)cc1 ZINC000013800662 563007728 /nfs/dbraw/zinc/00/77/28/563007728.db2.gz QVUPHJWCQZFWRF-UHFFFAOYSA-N -1 3 441.491 -0.852 1 0 IBAFHM O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](N(O)Cc3ccc(F)cc3)[C@@H]2O)cc1Br ZINC000017219381 563021749 /nfs/dbraw/zinc/02/17/49/563021749.db2.gz AOEAPVUYCYGGFU-GUIRCDHDSA-N -1 3 446.229 -0.051 1 0 IBAFHM Nc1nc2c(c(=O)[n-]1)N[C@H](CNc1ccc(C(=O)N[C@H](CCC[NH3+])C(=O)[O-])cc1)CN2 ZINC000026506964 563032989 /nfs/dbraw/zinc/03/29/89/563032989.db2.gz AFOJGUSQUHNDAR-CHWSQXEVSA-N -1 3 430.469 -0.408 1 0 IBAFHM Nc1nc2c(c(=O)[n-]1)N[C@H](CNc1ccc(C(=O)N[C@@H](CCC[NH3+])C(=O)[O-])cc1)CN2 ZINC000026506969 563032982 /nfs/dbraw/zinc/03/29/82/563032982.db2.gz AFOJGUSQUHNDAR-OLZOCXBDSA-N -1 3 430.469 -0.408 1 0 IBAFHM Nc1nc2c(c(=O)[n-]1)N[C@@H](CNc1ccc(C(=O)N[C@H](CCC[NH3+])C(=O)[O-])cc1)CN2 ZINC000026506974 563032993 /nfs/dbraw/zinc/03/29/93/563032993.db2.gz AFOJGUSQUHNDAR-QWHCGFSZSA-N -1 3 430.469 -0.408 1 0 IBAFHM C[N-]C(=S)OC[C@H]1O[C@H](n2cnc3c2nc(Cl)nc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027622538 563044585 /nfs/dbraw/zinc/04/45/85/563044585.db2.gz RIKWQOXYQCYEDN-VICHIFQHSA-N -1 3 444.901 -0.179 1 0 IBAFHM C[N-]C(=S)OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3N[C@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027622544 563044597 /nfs/dbraw/zinc/04/45/97/563044597.db2.gz RIKWQOXYQCYEDN-TWBCTODHSA-N -1 3 444.901 -0.179 1 0 IBAFHM C[N-]C(=S)OC[C@H]1O[C@H](n2cnc3c2nc(Cl)nc3N[C@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027622550 563044592 /nfs/dbraw/zinc/04/45/92/563044592.db2.gz RIKWQOXYQCYEDN-RRWGEUTLSA-N -1 3 444.901 -0.179 1 0 IBAFHM O[C@@H]1[C@H](O)[C@@H](COC(=S)[N-]C2CC2)O[C@@H]1n1cnc2c1ncnc2N[C@@H]1CCOC1 ZINC000027624224 563044581 /nfs/dbraw/zinc/04/45/81/563044581.db2.gz BXJRGEDAELQPHR-YAQWBVNKSA-N -1 3 436.494 -0.300 1 0 IBAFHM O[C@@H]1[C@H](O)[C@@H](COC(=S)[N-]C2CC2)O[C@@H]1n1cnc2c1ncnc2N[C@H]1CCOC1 ZINC000027624235 563044562 /nfs/dbraw/zinc/04/45/62/563044562.db2.gz BXJRGEDAELQPHR-CWFLGGNWSA-N -1 3 436.494 -0.300 1 0 IBAFHM O[C@H]1[C@H](n2cnc3c2ncnc3N[C@H]2CCOC2)O[C@H](COC(=S)[N-]C2CC2)[C@H]1O ZINC000027624240 563044587 /nfs/dbraw/zinc/04/45/87/563044587.db2.gz BXJRGEDAELQPHR-YRGUDCOPSA-N -1 3 436.494 -0.300 1 0 IBAFHM CC(C)[N-]C(=S)OC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027626640 563044643 /nfs/dbraw/zinc/04/46/43/563044643.db2.gz CINHREZUVNXOIY-YAQWBVNKSA-N -1 3 438.510 -0.054 1 0 IBAFHM CC(C)[N-]C(=S)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027626645 563044654 /nfs/dbraw/zinc/04/46/54/563044654.db2.gz CINHREZUVNXOIY-YRGUDCOPSA-N -1 3 438.510 -0.054 1 0 IBAFHM CC(C)[N-]C(=S)OC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027626650 563044658 /nfs/dbraw/zinc/04/46/58/563044658.db2.gz CINHREZUVNXOIY-CWFLGGNWSA-N -1 3 438.510 -0.054 1 0 IBAFHM CCC[N-]C(=S)OC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027627409 563044671 /nfs/dbraw/zinc/04/46/71/563044671.db2.gz ISGVMLXODTYLCI-YAQWBVNKSA-N -1 3 438.510 -0.053 1 0 IBAFHM CCC[N-]C(=S)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027627415 563044628 /nfs/dbraw/zinc/04/46/28/563044628.db2.gz ISGVMLXODTYLCI-YRGUDCOPSA-N -1 3 438.510 -0.053 1 0 IBAFHM CCC[N-]C(=S)OC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027627420 563044763 /nfs/dbraw/zinc/04/47/63/563044763.db2.gz ISGVMLXODTYLCI-CWFLGGNWSA-N -1 3 438.510 -0.053 1 0 IBAFHM CC(=O)OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[n-]c2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000027653654 563045221 /nfs/dbraw/zinc/04/52/21/563045221.db2.gz RLCSLIOGASUNBC-GFQSEFKGSA-N -1 3 438.311 -0.121 1 0 IBAFHM CC(=O)OC[C@H]1O[C@H](n2cc(C(F)(F)F)c(=O)[n-]c2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000027653658 563045265 /nfs/dbraw/zinc/04/52/65/563045265.db2.gz RLCSLIOGASUNBC-CZXHOFHRSA-N -1 3 438.311 -0.121 1 0 IBAFHM COC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000028002317 563049284 /nfs/dbraw/zinc/04/92/84/563049284.db2.gz DZNFTYVFRASCJJ-UWVGGRQHSA-N -1 3 432.524 -0.262 1 0 IBAFHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(n3ccnc3)n3ccnc3)O2)cc1F ZINC000028235392 563052014 /nfs/dbraw/zinc/05/20/14/563052014.db2.gz HRBCLCVBFANDSY-YNEHKIRRSA-N -1 3 426.301 -0.062 1 0 IBAFHM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)[C@@H]5C[C@@H](O)CN5)c4s3)[C@H](C)[C@H]12 ZINC000028640344 563060088 /nfs/dbraw/zinc/06/00/88/563060088.db2.gz RLLMXOHRCXAEPA-DOOUKVMYSA-N -1 3 446.485 -0.046 1 0 IBAFHM CC(=O)O[C@H]1O[C@H]([C@]2(O)c3cccc([O-])c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](O)[C@H]1O ZINC000028652368 560091508 /nfs/dbraw/zinc/09/15/08/560091508.db2.gz OQNNWFYYFFGLHR-UQOPEDAQSA-N -1 3 446.408 -0.443 1 0 biogenic,in-vitro IBAFHM CCCC1C(=O)N(CS(=O)(=O)[N-][C@H](Cc2ccccc2)C(=O)OC)S(=O)(=O)N1C ZINC000029133117 563075851 /nfs/dbraw/zinc/07/58/51/563075851.db2.gz VLDNCTXEFKVCAM-CABCVRRESA-N -1 3 447.535 -0.165 1 0 IBAFHM CCCC1C(=O)N(CS(=O)(=O)[N-][C@H](Cc2ccccc2)C(=O)OC)S(=O)(=O)N1C ZINC000029133119 563075881 /nfs/dbraw/zinc/07/58/81/563075881.db2.gz VLDNCTXEFKVCAM-HUUCEWRRSA-N -1 3 447.535 -0.165 1 0 IBAFHM CCCC1C(=O)N(CS(=O)(=O)[N-][C@@H](Cc2ccccc2)C(=O)OC)S(=O)(=O)N1C ZINC000029133126 563075861 /nfs/dbraw/zinc/07/58/61/563075861.db2.gz VLDNCTXEFKVCAM-GJZGRUSLSA-N -1 3 447.535 -0.165 1 0 IBAFHM CCCC1C(=O)N(CS(=O)(=O)[N-][C@@H](Cc2ccccc2)C(=O)OC)S(=O)(=O)N1C ZINC000029133128 563075810 /nfs/dbraw/zinc/07/58/10/563075810.db2.gz VLDNCTXEFKVCAM-LSDHHAIUSA-N -1 3 447.535 -0.165 1 0 IBAFHM Nc1nc2c(c(=O)[n-]1)C[C@H](CNc1ccc(C(=O)N[C@H](CCC[NH3+])C(=O)[O-])cc1)CN2 ZINC000029334134 563078172 /nfs/dbraw/zinc/07/81/72/563078172.db2.gz YYXQTKSKWJEYRP-IAQYHMDHSA-N -1 3 429.481 -0.030 1 0 IBAFHM Nc1nc2c(c(=O)[n-]1)C[C@@H](CNc1ccc(C(=O)N[C@H](CCC[NH3+])C(=O)[O-])cc1)CN2 ZINC000029334139 563078157 /nfs/dbraw/zinc/07/81/57/563078157.db2.gz YYXQTKSKWJEYRP-XHDPSFHLSA-N -1 3 429.481 -0.030 1 0 IBAFHM CNC(=O)c1ncn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)n([N-]S(C)(=O)=O)c3=O)n1 ZINC000034636939 563086707 /nfs/dbraw/zinc/08/67/07/563086707.db2.gz CXWZBAUHNWEQBM-UHFFFAOYSA-N -1 3 447.355 -0.436 1 0 IBAFHM COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNC(=O)[C@@H](N)CCC(=O)[O-] ZINC000045209734 563125155 /nfs/dbraw/zinc/12/51/55/563125155.db2.gz PNTRLWJWXNSQNJ-ZDUSSCGKSA-N -1 3 448.480 -0.064 1 0 IBAFHM CCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)[O-] ZINC000066075953 563157499 /nfs/dbraw/zinc/15/74/99/563157499.db2.gz FACVKOZPUSZYOW-PLHAMHPESA-N -1 3 428.486 -0.941 1 0 IBAFHM NC(=O)CCNC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN([O-])C=O ZINC000084670516 563175265 /nfs/dbraw/zinc/17/52/65/563175265.db2.gz QFWSNBCYIILFGI-CABCVRRESA-N -1 3 425.486 -0.277 1 0 IBAFHM CCOP(=O)(CC(=O)OC[C@H]1O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O)OCC ZINC000084710179 563177300 /nfs/dbraw/zinc/17/73/00/563177300.db2.gz DMGHJIMVJPYQRW-RVXWVPLUSA-N -1 3 446.353 -0.452 1 0 IBAFHM CCOP(=O)(CC(=O)NC[C@H]1O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O)OCC ZINC000084710647 563177335 /nfs/dbraw/zinc/17/73/35/563177335.db2.gz ZYSJOCVXFXVDMV-RVXWVPLUSA-N -1 3 445.369 -0.879 1 0 IBAFHM Cc1cc(=O)c2c([O-])c3c(cc2o1)O[C@H](C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000084732402 563178747 /nfs/dbraw/zinc/17/87/47/563178747.db2.gz KHWKLNXMSVVKCH-JJDILSOYSA-N -1 3 438.429 -0.294 1 0 IBAFHM O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)cc([O-])c21 ZINC000085531679 560072535 /nfs/dbraw/zinc/07/25/35/560072535.db2.gz DLIKSSGEMUFQOK-IEELQCQUSA-N -1 3 434.397 -0.017 1 0 biogenic,in-vitro IBAFHM O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1[O-])NC[C@@H]1CCCO1 ZINC000004144821 562942401 /nfs/dbraw/zinc/94/24/01/562942401.db2.gz PZRCJXDDGXJSRS-ZDUSSCGKSA-N -1 3 428.463 -0.135 3 0 IBAFHM O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1[O-])NC[C@H]1CCCO1 ZINC000004144826 562942380 /nfs/dbraw/zinc/94/23/80/562942380.db2.gz PZRCJXDDGXJSRS-CYBMUJFWSA-N -1 3 428.463 -0.135 3 0 IBAFHM Nc1ccn([C@@H]2O[C@H](C[N-]S(=O)(=O)c3cc4ccccc4s3)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000061922312 563149398 /nfs/dbraw/zinc/14/93/98/563149398.db2.gz PDTRWZJACJBCPE-HMTTWLPMSA-N -1 3 438.487 -0.362 3 0 IBAFHM COc1cc(Cl)c(CNC[C@H]2O[C@@H](n3cnc(C(N)=O)n3)[C@H](O)[C@@H]2O)c(Cl)c1[O-] ZINC000061931292 563150750 /nfs/dbraw/zinc/15/07/50/563150750.db2.gz XRZIQPWOJXLEPB-RVXWVPLUSA-N -1 3 448.263 -0.193 3 0 IBAFHM NC(=O)c1ncn([C@@H]2O[C@H](C[N-]S(=O)(=O)c3cc4ccccc4s3)[C@@H](O)[C@H]2O)n1 ZINC000061935895 563150730 /nfs/dbraw/zinc/15/07/30/563150730.db2.gz OVIXUJBYRFGVPT-RVXWVPLUSA-N -1 3 439.475 -0.811 3 0 IBAFHM O=c1ccn([C@@H]2O[C@H](C[N-]S(=O)(=O)c3cc4ccccc4s3)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000061935941 563150890 /nfs/dbraw/zinc/15/08/90/563150890.db2.gz KGDHYCPYJRYEME-HMTTWLPMSA-N -1 3 439.471 -0.651 3 0 IBAFHM COc1cc(Cl)c(CNC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)c(Cl)c1[O-] ZINC000061935947 563150819 /nfs/dbraw/zinc/15/08/19/563150819.db2.gz GVMGZWYVVRRYBW-HMTTWLPMSA-N -1 3 448.259 -0.033 3 0 IBAFHM