smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCS(=O)(=O)N1CCC(/N=C(/[O-])c2cnc([O-])n(C)c2=O)CC1 ZINC000331246031 483986388 /nfs/dbraw/zinc/98/63/88/483986388.db2.gz PQFUZPKLIQLXEV-UHFFFAOYSA-N -2 0 358.420 -0.005 20 30 FBEDRL COCCN(CCC#N)S(=O)(=O)N1CC[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C1 ZINC000519162856 484148088 /nfs/dbraw/zinc/14/80/88/484148088.db2.gz JDNOGUSZZNLNMM-GHMZBOCLSA-N -2 0 363.392 -0.799 20 30 FBEDRL COCCN(CCC#N)S(=O)(=O)N1CC[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1 ZINC000519162857 484147827 /nfs/dbraw/zinc/14/78/27/484147827.db2.gz JDNOGUSZZNLNMM-MNOVXSKESA-N -2 0 363.392 -0.799 20 30 FBEDRL COCCN(CCC#N)S(=O)(=O)N1CC[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1 ZINC000519162858 484148374 /nfs/dbraw/zinc/14/83/74/484148374.db2.gz JDNOGUSZZNLNMM-QWRGUYRKSA-N -2 0 363.392 -0.799 20 30 FBEDRL COCCN(CCC#N)S(=O)(=O)N1CC[C@H](C(=O)[O-])[C@H](C(=O)[O-])C1 ZINC000519162859 484148417 /nfs/dbraw/zinc/14/84/17/484148417.db2.gz JDNOGUSZZNLNMM-WDEREUQCSA-N -2 0 363.392 -0.799 20 30 FBEDRL Cn1cc(C#N)c([N-]S(=O)(=O)c2ccc(C(=O)NCC(=O)[O-])cc2)n1 ZINC000531527733 484791726 /nfs/dbraw/zinc/79/17/26/484791726.db2.gz BLUUWTGWWJOYGT-UHFFFAOYSA-N -2 0 363.355 -0.093 20 30 FBEDRL CC#CC[C@H](NS(=O)(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C)C(=O)[O-] ZINC000541928834 484636543 /nfs/dbraw/zinc/63/65/43/484636543.db2.gz ITRKBSCZNLCUKW-JTQLQIEISA-N -2 0 366.355 -0.821 20 30 FBEDRL CC#CC[C@@H](NS(=O)(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C)C(=O)[O-] ZINC000541928835 484636460 /nfs/dbraw/zinc/63/64/60/484636460.db2.gz ITRKBSCZNLCUKW-SNVBAGLBSA-N -2 0 366.355 -0.821 20 30 FBEDRL CC#CC[C@@H](NS(=O)(=O)c1c[nH]c2nc(=O)[n-]c(=O)c-2c1)C(=O)[O-] ZINC000543789115 484681345 /nfs/dbraw/zinc/68/13/45/484681345.db2.gz WHAGXJXAYSNZKU-SECBINFHSA-N -2 0 352.328 -0.419 20 30 FBEDRL CC#CC[C@H](NS(=O)(=O)c1c[nH]c2nc(=O)[n-]c(=O)c-2c1)C(=O)[O-] ZINC000543789116 484681127 /nfs/dbraw/zinc/68/11/27/484681127.db2.gz WHAGXJXAYSNZKU-VIFPVBQESA-N -2 0 352.328 -0.419 20 30 FBEDRL C=CCNC(=O)c1cccc(S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-])c1 ZINC000547876107 484782569 /nfs/dbraw/zinc/78/25/69/484782569.db2.gz KNIWFGFWQOITIE-UHFFFAOYSA-N -2 0 356.356 -0.238 20 30 FBEDRL C=CCNC(=O)c1cccc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c1 ZINC000547878416 484781776 /nfs/dbraw/zinc/78/17/76/484781776.db2.gz KPDAJMXHRJKQHP-NSHDSACASA-N -2 0 356.356 -0.191 20 30 FBEDRL C=CCNC(=O)c1cccc(S(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-])c1 ZINC000548528336 484811896 /nfs/dbraw/zinc/81/18/96/484811896.db2.gz KPDAJMXHRJKQHP-LLVKDONJSA-N -2 0 356.356 -0.191 20 30 FBEDRL COCCN(CCC#N)S(=O)(=O)NC[C@@](C)(CC(=O)[O-])C(=O)[O-] ZINC000569007358 485315681 /nfs/dbraw/zinc/31/56/81/485315681.db2.gz GWEVAOWRDOKABK-GFCCVEGCSA-N -2 0 351.381 -0.752 20 30 FBEDRL COCCN(CCC#N)S(=O)(=O)NC[C@](C)(CC(=O)[O-])C(=O)[O-] ZINC000569007362 485315587 /nfs/dbraw/zinc/31/55/87/485315587.db2.gz GWEVAOWRDOKABK-LBPRGKRZSA-N -2 0 351.381 -0.752 20 30 FBEDRL COCCN(CCC#N)S(=O)(=O)N1CC[C@](CC(=O)[O-])(C(=O)[O-])C1 ZINC000570574057 484207352 /nfs/dbraw/zinc/20/73/52/484207352.db2.gz ZBNDVRFXHRUGJN-CYBMUJFWSA-N -2 0 363.392 -0.655 20 30 FBEDRL COCCN(CCC#N)S(=O)(=O)N1CC[C@@](CC(=O)[O-])(C(=O)[O-])C1 ZINC000570574058 484207332 /nfs/dbraw/zinc/20/73/32/484207332.db2.gz ZBNDVRFXHRUGJN-ZDUSSCGKSA-N -2 0 363.392 -0.655 20 30 FBEDRL CC(C)(C)C(Cn1c(=O)[n-]cc(C#N)c1=O)Cn1c(=O)[n-]cc(C#N)c1=O ZINC000577063377 485366328 /nfs/dbraw/zinc/36/63/28/485366328.db2.gz GCVSTIFBRHRYKJ-UHFFFAOYSA-N -2 0 370.369 -0.508 20 30 FBEDRL C=C(CN=c1ccc(C(=O)OC)n[n-]1)CN=c1ccc(C(=O)OC)n[n-]1 ZINC000596554198 483752358 /nfs/dbraw/zinc/75/23/58/483752358.db2.gz WJFKDFGGMMRCSO-UHFFFAOYSA-N -2 0 358.358 -0.236 20 30 FBEDRL Cc1[n-][nH]c(=NC(=O)[C@H]2C(C)[C@@H]2C(=O)N=c2[nH][n-]c(C)c2C#N)c1C#N ZINC000598701147 483529703 /nfs/dbraw/zinc/52/97/03/483529703.db2.gz RDBMTJVQYFUREB-RYUDHWBXSA-N -2 0 352.358 -0.204 20 30 FBEDRL CC1[C@H](C(=O)N=c2[n-]n(C)cc2C#N)[C@H]1C(=O)N=c1[n-]n(C)cc1C#N ZINC000598817670 483530309 /nfs/dbraw/zinc/53/03/09/483530309.db2.gz VYXGWAPKQOQYKT-RYUDHWBXSA-N -2 0 352.358 -0.800 20 30 FBEDRL CN(CCC#N)S(=O)(=O)N[C@H](Cc1ccc(CC(=O)[O-])cc1)C(=O)[O-] ZINC000619471886 484533573 /nfs/dbraw/zinc/53/35/73/484533573.db2.gz KSQOMCGHXMHGIP-CYBMUJFWSA-N -2 0 369.399 -0.011 20 30 FBEDRL CN(CCC#N)S(=O)(=O)N[C@@H](Cc1ccc(CC(=O)[O-])cc1)C(=O)[O-] ZINC000619471887 484534222 /nfs/dbraw/zinc/53/42/22/484534222.db2.gz KSQOMCGHXMHGIP-ZDUSSCGKSA-N -2 0 369.399 -0.011 20 30 FBEDRL COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N(CC#N)CC(=O)[O-])cc2)[n-]1 ZINC000737627022 600406422 /nfs/dbraw/zinc/40/64/22/600406422.db2.gz DIIPVOBAEOYVJL-UHFFFAOYSA-N -2 0 372.337 -0.069 20 30 FBEDRL N#CC(C(=O)N1CCS(=O)(=O)CC1)=C([O-])c1cccc(C(=O)[O-])c1 ZINC000739073922 600520581 /nfs/dbraw/zinc/52/05/81/600520581.db2.gz GDFHWSOGLDJHCI-GFCCVEGCSA-N -2 0 350.352 -0.036 20 30 FBEDRL N#CC(C(=O)N1CCS(=O)(=O)CC1)=C([O-])c1cccc(C(=O)[O-])c1 ZINC000739073934 600520544 /nfs/dbraw/zinc/52/05/44/600520544.db2.gz GDFHWSOGLDJHCI-LBPRGKRZSA-N -2 0 350.352 -0.036 20 30 FBEDRL N#CC(C(=O)N1CCS(=O)(=O)CC1)=C([O-])c1ccc(C(=O)[O-])cc1 ZINC000739075343 600520745 /nfs/dbraw/zinc/52/07/45/600520745.db2.gz RLHQSKKYEOCFGI-GFCCVEGCSA-N -2 0 350.352 -0.036 20 30 FBEDRL N#CC(C(=O)N1CCS(=O)(=O)CC1)=C([O-])c1ccc(C(=O)[O-])cc1 ZINC000739075345 600520680 /nfs/dbraw/zinc/52/06/80/600520680.db2.gz RLHQSKKYEOCFGI-LBPRGKRZSA-N -2 0 350.352 -0.036 20 30 FBEDRL COCCNC(=O)C(C#N)=C([O-])c1cn(C2CCN(C(=O)[O-])CC2)nn1 ZINC000739829587 602212269 /nfs/dbraw/zinc/21/22/69/602212269.db2.gz DIDBPRWYYDSRGA-LLVKDONJSA-N -2 0 364.362 -0.322 20 30 FBEDRL COCCNC(=O)C(C#N)=C([O-])c1cn(C2CCN(C(=O)[O-])CC2)nn1 ZINC000739830031 602212457 /nfs/dbraw/zinc/21/24/57/602212457.db2.gz DIDBPRWYYDSRGA-NSHDSACASA-N -2 0 364.362 -0.322 20 30 FBEDRL N#Cc1ccc(S(=O)(=O)[N-]C(=O)CN2CCN(C(=O)[O-])CC2=O)cc1 ZINC000740321811 603144203 /nfs/dbraw/zinc/14/42/03/603144203.db2.gz UMCFTRWZXGKUOM-UHFFFAOYSA-N -2 0 366.355 -0.815 20 30 FBEDRL N#Cc1cccc(S(=O)(=O)[N-]C(=O)CN2CCN(C(=O)[O-])CC2=O)c1 ZINC000740322870 603144154 /nfs/dbraw/zinc/14/41/54/603144154.db2.gz JCXWFPBTXORSJD-UHFFFAOYSA-N -2 0 366.355 -0.815 20 30 FBEDRL Cn1cc(S(=O)(=O)[N-]N=Cc2cc(C(=O)[O-])cs2)c(=O)n(C)c1=O ZINC000755804247 660666312 /nfs/dbraw/zinc/66/63/12/660666312.db2.gz KPTUTZANLRQJAT-UHFFFAOYSA-N -2 0 372.384 -0.844 20 30 FBEDRL Cn1cc(S(=O)(=O)[N-]N=Cc2ccc(C(=O)[O-])cc2)c(=O)n(C)c1=O ZINC000771889856 604987489 /nfs/dbraw/zinc/98/74/89/604987489.db2.gz LCERTKSPINANCI-UHFFFAOYSA-N -2 0 366.355 -0.905 20 30 FBEDRL Cn1cc(S(=O)(=O)[N-]N=Cc2ccccc2C(=O)[O-])c(=O)n(C)c1=O ZINC000771890182 604984101 /nfs/dbraw/zinc/98/41/01/604984101.db2.gz OGYUINNLQHVPPT-UHFFFAOYSA-N -2 0 366.355 -0.905 20 30 FBEDRL Cn1cc(S(=O)(=O)[N-]N=Cc2cc(F)c([O-])c(F)c2)c(=O)n(C)c1=O ZINC000771891178 660782505 /nfs/dbraw/zinc/78/25/05/660782505.db2.gz SKLPQSIYKITGCS-UHFFFAOYSA-N -2 0 374.325 -0.620 20 30 FBEDRL CC(=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(C(=O)[O-])o1 ZINC000773069587 660789999 /nfs/dbraw/zinc/78/99/99/660789999.db2.gz URAZQPNVNJXQMI-UHFFFAOYSA-N -2 0 370.343 -0.922 20 30 FBEDRL C[C@@H]1CC(=N[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC[C@H]1C(=O)[O-] ZINC000814883549 661025998 /nfs/dbraw/zinc/02/59/98/661025998.db2.gz RAOWVLUELFPSRO-PSASIEDQSA-N -2 0 372.403 -0.761 20 30 FBEDRL C[C@@H]1CC(=N[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC[C@@H]1C(=O)[O-] ZINC000814883550 661026034 /nfs/dbraw/zinc/02/60/34/661026034.db2.gz RAOWVLUELFPSRO-SCZZXKLOSA-N -2 0 372.403 -0.761 20 30 FBEDRL C[C@H]1CC(=N[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC[C@H]1C(=O)[O-] ZINC000814883551 661026131 /nfs/dbraw/zinc/02/61/31/661026131.db2.gz RAOWVLUELFPSRO-WCBMZHEXSA-N -2 0 372.403 -0.761 20 30 FBEDRL C[C@H]1CC(=N[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC[C@@H]1C(=O)[O-] ZINC000814883552 661026178 /nfs/dbraw/zinc/02/61/78/661026178.db2.gz RAOWVLUELFPSRO-WPRPVWTQSA-N -2 0 372.403 -0.761 20 30 FBEDRL CC(CC1(C(=O)[O-])CCC1)=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000814883568 661026060 /nfs/dbraw/zinc/02/60/60/661026060.db2.gz RQIJIOKXNRYJTJ-UHFFFAOYSA-N -2 0 372.403 -0.617 20 30 FBEDRL C[C@@H]1C[C@@H](C(=O)[O-])CCC1=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000814883579 661026201 /nfs/dbraw/zinc/02/62/01/661026201.db2.gz SBEJXHHDBMPHMF-BDAKNGLRSA-N -2 0 372.403 -0.761 20 30 FBEDRL C[C@H]1C[C@H](C(=O)[O-])CCC1=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000814883580 661026124 /nfs/dbraw/zinc/02/61/24/661026124.db2.gz SBEJXHHDBMPHMF-DTWKUNHWSA-N -2 0 372.403 -0.761 20 30 FBEDRL C[C@H]1C[C@@H](C(=O)[O-])CCC1=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000814883581 661026064 /nfs/dbraw/zinc/02/60/64/661026064.db2.gz SBEJXHHDBMPHMF-IUCAKERBSA-N -2 0 372.403 -0.761 20 30 FBEDRL C[C@@H]1C[C@H](C(=O)[O-])CCC1=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000814883582 661026106 /nfs/dbraw/zinc/02/61/06/661026106.db2.gz SBEJXHHDBMPHMF-RKDXNWHRSA-N -2 0 372.403 -0.761 20 30 FBEDRL C[C@H]1C(=N[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC[C@H]1CC(=O)[O-] ZINC000814883595 661026018 /nfs/dbraw/zinc/02/60/18/661026018.db2.gz SOCZJHFFOXSMEK-BDAKNGLRSA-N -2 0 372.403 -0.761 20 30 FBEDRL C[C@@H]1C(=N[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC[C@@H]1CC(=O)[O-] ZINC000814883596 661026102 /nfs/dbraw/zinc/02/61/02/661026102.db2.gz SOCZJHFFOXSMEK-DTWKUNHWSA-N -2 0 372.403 -0.761 20 30 FBEDRL C[C@@H]1C(=N[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC[C@H]1CC(=O)[O-] ZINC000814883597 661026207 /nfs/dbraw/zinc/02/62/07/661026207.db2.gz SOCZJHFFOXSMEK-IUCAKERBSA-N -2 0 372.403 -0.761 20 30 FBEDRL C[C@H]1C(=N[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC[C@@H]1CC(=O)[O-] ZINC000814883598 661026074 /nfs/dbraw/zinc/02/60/74/661026074.db2.gz SOCZJHFFOXSMEK-RKDXNWHRSA-N -2 0 372.403 -0.761 20 30 FBEDRL Cn1cc(S(=O)(=O)[N-]N=Cc2cccc(C(=O)[O-])c2)c(=O)n(C)c1=O ZINC000814883769 598201509 /nfs/dbraw/zinc/20/15/09/598201509.db2.gz ZWZRKZHZKCMLEB-UHFFFAOYSA-N -2 0 366.355 -0.905 20 30 FBEDRL N#Cc1ccc(CS(=O)(=O)[N-]C(=O)[C@H]2CN(C(=O)[O-])CCO2)cc1 ZINC000831126606 604383650 /nfs/dbraw/zinc/38/36/50/604383650.db2.gz LQOYOEIVGBLVFI-GFCCVEGCSA-N -2 0 353.356 -0.117 20 30 FBEDRL N#Cc1ccc(CS(=O)(=O)[N-]C(=O)[C@@H]2CN(C(=O)[O-])CCO2)cc1 ZINC000831126607 604383818 /nfs/dbraw/zinc/38/38/18/604383818.db2.gz LQOYOEIVGBLVFI-LBPRGKRZSA-N -2 0 353.356 -0.117 20 30 FBEDRL N#Cc1cccc(CS(=O)(=O)[N-]C(=O)[C@H]2CN(C(=O)[O-])CCO2)c1 ZINC000831145836 605069144 /nfs/dbraw/zinc/06/91/44/605069144.db2.gz BSHNTHPIGNVREQ-GFCCVEGCSA-N -2 0 353.356 -0.117 20 30 FBEDRL N#Cc1cccc(CS(=O)(=O)[N-]C(=O)[C@@H]2CN(C(=O)[O-])CCO2)c1 ZINC000831145837 605068447 /nfs/dbraw/zinc/06/84/47/605068447.db2.gz BSHNTHPIGNVREQ-LBPRGKRZSA-N -2 0 353.356 -0.117 20 30 FBEDRL N#Cc1ccccc1CS(=O)(=O)[N-]C(=O)[C@H]1CN(C(=O)[O-])CCO1 ZINC000831152680 604383600 /nfs/dbraw/zinc/38/36/00/604383600.db2.gz IWGYERAACUQBGQ-GFCCVEGCSA-N -2 0 353.356 -0.117 20 30 FBEDRL N#Cc1ccccc1CS(=O)(=O)[N-]C(=O)[C@@H]1CN(C(=O)[O-])CCO1 ZINC000831152681 604383857 /nfs/dbraw/zinc/38/38/57/604383857.db2.gz IWGYERAACUQBGQ-LBPRGKRZSA-N -2 0 353.356 -0.117 20 30 FBEDRL N#CC1(CS(=O)(=O)[N-]C(=O)CN2CCN(C(=O)[O-])CC2=O)CCCC1 ZINC000833964031 605668122 /nfs/dbraw/zinc/66/81/22/605668122.db2.gz BMWRRMUQONMSAR-UHFFFAOYSA-N -2 0 372.403 -0.661 20 30 FBEDRL N#CCCCS(=O)(=O)[N-]C(=O)c1cn(C2CCN(C(=O)[O-])CC2)nn1 ZINC000833965263 606007968 /nfs/dbraw/zinc/00/79/68/606007968.db2.gz GWDTXYXIKVTEOW-UHFFFAOYSA-N -2 0 370.391 -0.044 20 30 FBEDRL N#Cc1c[n-]c(=O)n(CC(=O)C2([N-]C(=O)C(F)(F)F)CCCC2)c1=O ZINC000842614600 661190390 /nfs/dbraw/zinc/19/03/90/661190390.db2.gz KGSNFTKWPOHIJO-UHFFFAOYSA-N -2 0 358.276 -0.031 20 30 FBEDRL O=C([N-]C[C@H](O)C(F)(F)F)C(F)(F)C(=O)[N-]C[C@H](O)C(F)(F)F ZINC000865900477 661440903 /nfs/dbraw/zinc/44/09/03/661440903.db2.gz ZTEDCOOCOAFRMX-IMJSIDKUSA-N -2 0 362.173 -0.300 20 30 FBEDRL O=C([N-]C[C@@H](O)C(F)(F)F)C(F)(F)C(=O)[N-]C[C@@H](O)C(F)(F)F ZINC000865900485 661440990 /nfs/dbraw/zinc/44/09/90/661440990.db2.gz ZTEDCOOCOAFRMX-QWWZWVQMSA-N -2 0 362.173 -0.300 20 30 FBEDRL [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])c1nccnc1CC(=O)[O-] ZINC001163072542 843941305 /nfs/dbraw/zinc/94/13/05/843941305.db2.gz QADJVVUPFWVXEW-JTQLQIEISA-N -2 0 366.336 -0.376 20 30 FBEDRL [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])c1nccnc1CC(=O)[O-] ZINC001163072546 843941075 /nfs/dbraw/zinc/94/10/75/843941075.db2.gz QADJVVUPFWVXEW-SNVBAGLBSA-N -2 0 366.336 -0.376 20 30 FBEDRL N=c1nc(OS(=O)(=O)[O-])c(N)c(N)n1C(=O)CCC(=O)C1=CC=C[CH]1 ZINC001184241700 840475722 /nfs/dbraw/zinc/47/57/22/840475722.db2.gz XVCHUJWPSGRWCV-UHFFFAOYSA-N -2 0 368.351 -0.601 20 30 FBEDRL [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)c1ccncc1[O-] ZINC001188644568 840639877 /nfs/dbraw/zinc/63/98/77/840639877.db2.gz IOXSYWDJABBTRN-JTQLQIEISA-N -2 0 351.321 -0.057 20 30 FBEDRL [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)c1ccncc1[O-] ZINC001188644569 840639554 /nfs/dbraw/zinc/63/95/54/840639554.db2.gz IOXSYWDJABBTRN-SNVBAGLBSA-N 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IEAXWSXUEHACFS-CABZTGNLSA-N -2 0 351.267 -0.213 20 30 FBEDRL COC(=O)c1cc(C#N)ccc1OC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-] ZINC001226307295 845821834 /nfs/dbraw/zinc/82/18/34/845821834.db2.gz IEAXWSXUEHACFS-JOYOIKCWSA-N -2 0 351.267 -0.213 20 30 FBEDRL COC(=O)c1cc(C#N)ccc1OC(=O)[C@H](CC(=O)[O-])[C@H](O)C(=O)[O-] ZINC001226307296 845822151 /nfs/dbraw/zinc/82/21/51/845822151.db2.gz IEAXWSXUEHACFS-SKDRFNHKSA-N -2 0 351.267 -0.213 20 30 FBEDRL O=C(NO)c1cc(Cl)ccc1OC(=O)[C@H](O)COP(=O)([O-])[O-] ZINC001227176168 845845888 /nfs/dbraw/zinc/84/58/88/845845888.db2.gz HYFKJKWCYCLOBX-SSDOTTSWSA-N -2 0 355.623 -0.165 20 30 FBEDRL O=C([O-])C[C@@H](C(=O)Oc1ccc(Cl)cc1C(=O)NO)[C@@H](O)C(=O)[O-] ZINC001227176750 845846109 /nfs/dbraw/zinc/84/61/09/845846109.db2.gz MSYBHCUCJHUIKS-GMSGAONNSA-N -2 0 361.690 -0.099 20 30 FBEDRL O=C([O-])C[C@H](C(=O)Oc1ccc(Cl)cc1C(=O)NO)[C@@H](O)C(=O)[O-] ZINC001227176751 845845787 /nfs/dbraw/zinc/84/57/87/845845787.db2.gz MSYBHCUCJHUIKS-OIBJUYFYSA-N -2 0 361.690 -0.099 20 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CCn1c(OC(=O)[C@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])cc(C)c(C#N)c1=O ZINC001229326060 845901428 /nfs/dbraw/zinc/90/14/28/845901428.db2.gz TUBUCDYEQANMBU-PRHODGIISA-N -2 0 352.299 -0.510 20 30 FBEDRL CCn1c(OC(=O)[C@@H](CC(=O)[O-])[C@@H](O)C(=O)[O-])cc(C)c(C#N)c1=O ZINC001229326062 845901501 /nfs/dbraw/zinc/90/15/01/845901501.db2.gz TUBUCDYEQANMBU-QPUJVOFHSA-N -2 0 352.299 -0.510 20 30 FBEDRL CCn1c(OC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-])cc(C)c(C#N)c1=O ZINC001229326064 845901494 /nfs/dbraw/zinc/90/14/94/845901494.db2.gz TUBUCDYEQANMBU-UFBFGSQYSA-N -2 0 352.299 -0.510 20 30 FBEDRL O=C(Oc1ccc(O)c2c1C(=O)C=CC2=O)[C@H](O)COP(=O)([O-])[O-] ZINC001229406926 845903613 /nfs/dbraw/zinc/90/36/13/845903613.db2.gz GMGXOEGJYKAJRC-SECBINFHSA-N -2 0 358.195 -0.297 20 30 FBEDRL C=C[C@@H](Oc1c(O)cc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-])C(=O)OC ZINC001230143664 845922083 /nfs/dbraw/zinc/92/20/83/845922083.db2.gz ICDWARQTVKTNLD-MRVPVSSYSA-N -2 0 368.341 -0.008 20 30 FBEDRL 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COC(=O)c1ccc(OC(=O)[C@H](CC(=O)[O-])[C@H](O)C(=O)[O-])c(C#N)c1 ZINC001233632841 846001262 /nfs/dbraw/zinc/00/12/62/846001262.db2.gz SCXGDJNADQVKHS-SKDRFNHKSA-N -2 0 351.267 -0.213 20 30 FBEDRL N#Cc1cccc2nc(=O)[nH]c(OC(=O)[C@H](O)COP(=O)([O-])[O-])c12 ZINC001234512229 846015848 /nfs/dbraw/zinc/01/58/48/846015848.db2.gz BUYIWFFOHKGYLN-MRVPVSSYSA-N -2 0 355.199 -0.417 20 30 FBEDRL N#Cc1ccc2nc(=O)[n-]c(OC(=O)[C@H](O)COP(=O)([O-])[O-])c2c1 ZINC001234518739 846015549 /nfs/dbraw/zinc/01/55/49/846015549.db2.gz CQIDTLZVXYTHCO-SECBINFHSA-N -3 0 355.199 -0.417 20 30 FBEDRL C#CCOC[C@H](O)CNc1cc(S(=O)(=O)[O-])ccc1S(=O)(=O)[O-] ZINC001251868135 846165119 /nfs/dbraw/zinc/16/51/19/846165119.db2.gz XDBXIKVNRRNAKU-SECBINFHSA-N -2 0 365.385 -0.397 20 30 FBEDRL C#CCOC[C@@H](O)CNc1cc(S(=O)(=O)[O-])ccc1S(=O)(=O)[O-] ZINC001251868136 846165692 /nfs/dbraw/zinc/16/56/92/846165692.db2.gz XDBXIKVNRRNAKU-VIFPVBQESA-N -2 0 365.385 -0.397 20 30 FBEDRL C=C[C@@H]1C[C@]1([N-]S(=O)(=O)C(F)(F)F)C(=O)[N-]S(=O)(=O)C1CC1 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