smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc2c(nc(N3CCNCC3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000001773089 482713350 /nfs/dbraw/zinc/71/33/50/482713350.db2.gz RLUMDLMWJCRUQP-UKHPNBTGSA-N 0 3 367.366 -3.277 40 0 FAABHN CNCC(=O)N[C@@H]1C=C(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@@H](O)[C@@H]1O ZINC000003838847 206165379 /nfs/dbraw/zinc/16/53/79/206165379.db2.gz CIXCQNLFUMPPEH-HKUMRIAESA-N 0 3 356.423 -2.241 40 0 biogenic,in-vitro FAABHN Nc1nc2c(nc(N3CCNCC3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000006150376 482741276 /nfs/dbraw/zinc/74/12/76/482741276.db2.gz RLUMDLMWJCRUQP-YWZCALJYSA-N 0 3 367.366 -3.277 40 0 FAABHN Nc1nc2c(nc(N3CCNCC3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000006150379 482741262 /nfs/dbraw/zinc/74/12/62/482741262.db2.gz RLUMDLMWJCRUQP-YLJFRXORSA-N 0 3 367.366 -3.277 40 0 FAABHN Nc1nc2c(nc(N3CCNCC3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000006150381 482741541 /nfs/dbraw/zinc/74/15/41/482741541.db2.gz RLUMDLMWJCRUQP-CIPNSKCISA-N 0 3 367.366 -3.277 40 0 FAABHN CC(=O)NCCNC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CCO)nn1 ZINC000008299028 291018596 /nfs/dbraw/zinc/01/85/96/291018596.db2.gz FSYFHHRBELBEDF-BMFZPTHFSA-N 0 3 364.450 -1.224 40 0 biogenic,in-vitro FAABHN CC(=O)NCCNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CCO)nn1 ZINC000008299031 483724908 /nfs/dbraw/zinc/72/49/08/483724908.db2.gz FSYFHHRBELBEDF-IMJJTQAJSA-N 0 3 364.450 -1.224 40 0 biogenic,in-vitro FAABHN CNCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCCNC(C)=O)nn1 ZINC000008299078 291019121 /nfs/dbraw/zinc/01/91/21/291019121.db2.gz IRPFARSCYZHWSG-IMJJTQAJSA-N 0 3 363.466 -1.040 40 0 biogenic,in-vitro FAABHN CN(C)CCNC(=O)C[C@@H]1O[C@H](CNCc2ccccn2)[C@@H](O)[C@H]1O ZINC000008627195 483727404 /nfs/dbraw/zinc/72/74/04/483727404.db2.gz AMFMBLOUMHBZMZ-HDEZJCGLSA-N 0 3 352.435 -1.272 40 0 biogenic,in-vitro FAABHN CN(C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccccc2)[C@@H](O)[C@H]1O ZINC000008643739 219865376 /nfs/dbraw/zinc/86/53/76/219865376.db2.gz DVZLNOVESYWXRG-HDEZJCGLSA-N 0 3 365.430 -1.027 40 0 biogenic,in-vitro FAABHN O=c1[nH]cnc2c1nc(N1CCNCC1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000009209169 483708038 /nfs/dbraw/zinc/70/80/38/483708038.db2.gz BDPVKQAEONBPSN-OJPPFWEXSA-N 0 3 352.351 -2.859 40 0 FAABHN O=c1[nH]cnc2c1nc(N1CCNCC1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000009209171 483707772 /nfs/dbraw/zinc/70/77/72/483707772.db2.gz BDPVKQAEONBPSN-ZLGIUQBVSA-N 0 3 352.351 -2.859 40 0 FAABHN Nc1nc2c(nc(N3CCNCC3)n2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000012082306 482760999 /nfs/dbraw/zinc/76/09/99/482760999.db2.gz RLUMDLMWJCRUQP-WJOUQXRDSA-N 0 3 367.366 -3.277 40 0 FAABHN CN(C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)C2CCCC2)[C@@H](O)[C@H]1O ZINC000012603867 220013451 /nfs/dbraw/zinc/01/34/51/220013451.db2.gz XYWXHKGYIRMUAS-LQKXBSAESA-N 0 3 357.451 -1.150 40 0 biogenic,in-vitro FAABHN C[C@H](N)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000039797810 482766613 /nfs/dbraw/zinc/76/66/13/482766613.db2.gz SHKGHIFSEAGTNL-ZMLRMANQSA-N 0 3 354.411 -1.517 40 0 FAABHN C[C@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000039797810 482766607 /nfs/dbraw/zinc/76/66/07/482766607.db2.gz SHKGHIFSEAGTNL-ZMLRMANQSA-N 0 3 354.411 -1.517 40 0 FAABHN CC(=O)N1CCC(N[C@@H]2CO[C@H](CNC(=O)N3CCOCC3)[C@H]2O)CC1 ZINC000077264977 205038195 /nfs/dbraw/zinc/03/81/95/205038195.db2.gz KOUKBYBJIRNVCS-OAGGEKHMSA-N 0 3 370.450 -1.243 40 0 biogenic,in-vitro FAABHN CCOC(=O)NCCNCCNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000217361228 482734648 /nfs/dbraw/zinc/73/46/48/482734648.db2.gz APGXBAHXCWXHTQ-SNVBAGLBSA-N 0 3 357.454 -1.571 40 0 FAABHN CCOC(=O)NCCNCCNS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000217361316 482735188 /nfs/dbraw/zinc/73/51/88/482735188.db2.gz APGXBAHXCWXHTQ-JTQLQIEISA-N 0 3 357.454 -1.571 40 0 FAABHN O=S1(=O)NC[C@H](O)CNC[C@]2(C[C@@H](O)[C@@H](O)C2)COc2ccccc21 ZINC000253398848 483695324 /nfs/dbraw/zinc/69/53/24/483695324.db2.gz HRITUXWBAKAPCT-NFFDBFGFSA-N 0 3 372.443 -1.190 40 0 FAABHN C[C@H](N)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000256001329 483452092 /nfs/dbraw/zinc/45/20/92/483452092.db2.gz SHKGHIFSEAGTNL-MVWJERBFSA-N 0 3 354.411 -1.517 40 0 FAABHN C[C@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000256001329 483452086 /nfs/dbraw/zinc/45/20/86/483452086.db2.gz SHKGHIFSEAGTNL-MVWJERBFSA-N 0 3 354.411 -1.517 40 0 FAABHN C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000256001330 223001346 /nfs/dbraw/zinc/00/13/46/223001346.db2.gz SHKGHIFSEAGTNL-WCQGTBRESA-N 0 3 354.411 -1.517 40 0 FAABHN C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000256001330 223001343 /nfs/dbraw/zinc/00/13/43/223001343.db2.gz SHKGHIFSEAGTNL-WCQGTBRESA-N 0 3 354.411 -1.517 40 0 FAABHN C[C@@]1(O)CCN(C(=O)CC[C@H](N)C(N)=O)C[C@H]1n1ccc(=O)[nH]c1=O ZINC000257201351 482961198 /nfs/dbraw/zinc/96/11/98/482961198.db2.gz AHHONDACRBNHTC-FEUHOPSXSA-N 0 3 353.379 -1.934 40 0 FAABHN Cn1c2ncn([C@H]3CN(C(=O)CN)CC[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000257216067 223023045 /nfs/dbraw/zinc/02/30/45/223023045.db2.gz CSYRRMYPZYHHOF-VFZGTOFNSA-N 0 3 350.379 -2.083 40 0 FAABHN C[C@@]1(O)CN(C(=O)CC[C@H](N)C(N)=O)CC[C@H]1n1ccc(=O)[nH]c1=O ZINC000257233416 482962050 /nfs/dbraw/zinc/96/20/50/482962050.db2.gz GPEGNBPOGDOMRD-FEUHOPSXSA-N 0 3 353.379 -1.934 40 0 FAABHN Cc1cn([C@@H]2CN(C(=O)[C@H](N)CCC(N)=O)CC[C@@]2(C)O)c(=O)[nH]c1=O ZINC000257234070 482961762 /nfs/dbraw/zinc/96/17/62/482961762.db2.gz GRXWXSVLCFTDIM-GLKRBJQHSA-N 0 3 367.406 -1.625 40 0 FAABHN Cc1cn([C@@H]2CN(C(=O)[C@@H](N)CCC(N)=O)CC[C@@]2(C)O)c(=O)[nH]c1=O ZINC000257234071 482961794 /nfs/dbraw/zinc/96/17/94/482961794.db2.gz GRXWXSVLCFTDIM-LYOVBCGYSA-N 0 3 367.406 -1.625 40 0 FAABHN Cn1c2ncn([C@@H]3CCN(C(=O)CN)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000257262215 482962926 /nfs/dbraw/zinc/96/29/26/482962926.db2.gz LKPPIGAQPZNOGB-RFAUZJTJSA-N 0 3 350.379 -2.083 40 0 FAABHN O=C(NC[C@]1(O)CN(CC2(O)CCOCC2)C[C@H]1O)c1ccccn1 ZINC000257282987 482964042 /nfs/dbraw/zinc/96/40/42/482964042.db2.gz OWDYBOWFKKJDCK-PBHICJAKSA-N 0 3 351.403 -1.240 40 0 FAABHN COCC(=O)NC[C@]1(O)CN(CC2(O)CCN(C(C)=O)CC2)C[C@H]1O ZINC000257334154 482963578 /nfs/dbraw/zinc/96/35/78/482963578.db2.gz YESZQKIMJXUWSL-CJNGLKHVSA-N 0 3 359.423 -2.470 40 0 FAABHN CC(=O)N1CCC(N2C[C@@H](O)[C@](O)(CNC(=O)c3cnc[nH]3)C2)CC1 ZINC000257340224 526540305 /nfs/dbraw/zinc/54/03/05/526540305.db2.gz ZFDCVJQWNWWBLS-ZBFHGGJFSA-N 0 3 351.407 -1.442 40 0 FAABHN NCCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(F)cc1 ZINC000575420347 483195276 /nfs/dbraw/zinc/19/52/76/483195276.db2.gz BBMLQBNPNWDZRU-NEPJUHHUSA-N 0 3 352.409 -1.067 40 0 FAABHN NCCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(F)cc1 ZINC000575420348 483195631 /nfs/dbraw/zinc/19/56/31/483195631.db2.gz BBMLQBNPNWDZRU-NWDGAFQWSA-N 0 3 352.409 -1.067 40 0 FAABHN NCCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(F)cc1 ZINC000575420349 483195319 /nfs/dbraw/zinc/19/53/19/483195319.db2.gz BBMLQBNPNWDZRU-RYUDHWBXSA-N 0 3 352.409 -1.067 40 0 FAABHN NCCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(F)cc1 ZINC000575420350 483195832 /nfs/dbraw/zinc/19/58/32/483195832.db2.gz BBMLQBNPNWDZRU-VXGBXAGGSA-N 0 3 352.409 -1.067 40 0 FAABHN COc1ccc(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000575424967 483197942 /nfs/dbraw/zinc/19/79/42/483197942.db2.gz DBBUHSQNMNWEIM-CHWSQXEVSA-N 0 3 364.445 -1.198 40 0 FAABHN COc1ccc(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000575424969 483197208 /nfs/dbraw/zinc/19/72/08/483197208.db2.gz DBBUHSQNMNWEIM-OLZOCXBDSA-N 0 3 364.445 -1.198 40 0 FAABHN COc1ccc(S(=O)(=O)N(CCN)[C@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000575424970 483198015 /nfs/dbraw/zinc/19/80/15/483198015.db2.gz DBBUHSQNMNWEIM-QWHCGFSZSA-N 0 3 364.445 -1.198 40 0 FAABHN COc1ccc(S(=O)(=O)N(CCN)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000575424971 483198193 /nfs/dbraw/zinc/19/81/93/483198193.db2.gz DBBUHSQNMNWEIM-STQMWFEESA-N 0 3 364.445 -1.198 40 0 FAABHN O=C(Cc1ccccc1)N1CC[C@@H](O)[C@](O)(CN(CCO)CCO)C1 ZINC000585283575 482650059 /nfs/dbraw/zinc/65/00/59/482650059.db2.gz AVBQBZAFPPGVIM-AEFFLSMTSA-N 0 3 352.431 -1.160 40 0 FAABHN CN(C1CCN(C(=O)CN2CCCC2=O)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585287671 482649949 /nfs/dbraw/zinc/64/99/49/482649949.db2.gz ADAQTHOUQVMAJU-CPUCHLNUSA-N 0 3 355.435 -1.348 40 0 FAABHN O=S(=O)(c1ccccc1)N1CC[C@@H](O)[C@](O)(CN(CCO)CCO)C1 ZINC000585288967 482649269 /nfs/dbraw/zinc/64/92/69/482649269.db2.gz BPJIFZCLFCEBBY-CVEARBPZSA-N 0 3 374.459 -1.540 40 0 FAABHN CNc1ncc(CN2CCC(N(C)[C@@H]3COC[C@@H](O)[C@H]3O)CC2)cn1 ZINC000585290538 483763763 /nfs/dbraw/zinc/76/37/63/483763763.db2.gz FGEWIFRHTKHDGC-OAGGEKHMSA-N 0 3 351.451 -0.465 40 0 FAABHN O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CN(CCO)CCO)C1 ZINC000585290597 482649989 /nfs/dbraw/zinc/64/99/89/482649989.db2.gz DEJUKTXPTYWVCP-CABCVRRESA-N 0 3 360.432 -1.931 40 0 FAABHN O=C(Cc1ccccc1)N1CC[C@](O)(CN(CCO)CCO)[C@@H](O)C1 ZINC000585290752 482649353 /nfs/dbraw/zinc/64/93/53/482649353.db2.gz WPRIALHMWJCSOU-WMZOPIPTSA-N 0 3 352.431 -1.160 40 0 FAABHN O=C(CCc1ccccc1)N1C[C@@H](O)[C@](O)(CN(CCO)CCO)C1 ZINC000585291071 482649511 /nfs/dbraw/zinc/64/95/11/482649511.db2.gz JFVDBDBNMGGZMK-AEFFLSMTSA-N 0 3 352.431 -1.160 40 0 FAABHN CN(C)C[C@H]1O[C@@H]2C[C@H](CC(=O)N3CCS(=O)(=O)CC3)O[C@@H]2[C@@H]1O ZINC000604381835 482889055 /nfs/dbraw/zinc/88/90/55/482889055.db2.gz QWVHUANZXVSSKW-FWZIUSJTSA-N 0 3 362.448 -1.519 40 0 biogenic,in-vitro FAABHN