smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(N=Nc2c([O-])n(C)c(=O)n(C)c2=O)c(OC)cc1Cl ZINC000001721132 518234414 /nfs/dbraw/zinc/23/44/14/518234414.db2.gz VHVNQJPHSPFSLD-UHFFFAOYSA-N -1 3 354.750 1.176 40 30 FDEBHM COc1cc([N-]N=C2C(=O)N(C)C(=O)N(C)C2=O)c(OC)cc1Cl ZINC000001721132 518234423 /nfs/dbraw/zinc/23/44/23/518234423.db2.gz VHVNQJPHSPFSLD-UHFFFAOYSA-N -1 3 354.750 1.176 40 30 FDEBHM CCOc1cc(C=NNC(=N)c2nonc2N)c(Br)cc1[O-] ZINC000005463438 204211137 /nfs/dbraw/zinc/21/11/37/204211137.db2.gz FNSNKNHJPFEKEC-FZSIALSZSA-N -1 3 369.179 1.258 40 30 FDEBHM N#CC1=C([O-])NC(N2CCN(Cc3ccccc3)CC2)=NC12CCCC2 ZINC000014163122 518679801 /nfs/dbraw/zinc/67/98/01/518679801.db2.gz GALBKDPRAXJVGV-KRWDZBQOSA-N -1 3 351.454 1.743 40 30 FDEBHM [O-]c1cc(C=Nn2cnnc2N=NCc2ccc(O)c(O)c2)ccc1O ZINC000032110927 526342493 /nfs/dbraw/zinc/34/24/93/526342493.db2.gz ZZCOACBTCJFWEN-YWALZNEZSA-N -1 3 354.326 1.429 40 30 FDEBHM O=C(CSc1nnc([N-][NH+]=Cc2ccncc2)[n-]1)Nc1nccs1 ZINC000020534585 527049964 /nfs/dbraw/zinc/04/99/64/527049964.db2.gz OIKFNHPVZSJRSO-FRKPEAEDSA-N -1 3 360.428 1.833 40 30 FDEBHM CSC1C(C(=O)c2ccco2)=C(CC(=O)[O-])C(=O)N1C[C@@H]1CCCO1 ZINC000062716359 522545283 /nfs/dbraw/zinc/54/52/83/522545283.db2.gz LHFKOOCPCXVHBS-DYZYQPBXSA-N -1 3 365.407 1.944 40 30 FDEBHM C#CCOc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c([O-])[nH]c(=O)[nH]c1=O ZINC000585090221 571218633 /nfs/dbraw/zinc/21/86/33/571218633.db2.gz OACRUHCEQBTEAG-OAHLLOKOSA-N -1 3 352.350 1.322 40 30 FDEBHM COc1cccc2c1C(=O)C1=C(C2=O)c2c([O-])cc(CO)cc2[C@@H](O)[C@H]1O ZINC000001591298 204014260 /nfs/dbraw/zinc/01/42/60/204014260.db2.gz ZJSLMQLVFYXGOW-QUCCMNQESA-N -1 3 368.341 1.134 40 30 FDEBHM CCCn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c([O-])nc(=O)n2C ZINC000033335086 208086267 /nfs/dbraw/zinc/08/62/67/208086267.db2.gz KQKOTDDTYKBMQG-MFOYZWKCSA-N -1 3 371.357 1.188 40 30 FDEBHM N#CC1=C([O-])NC(N2CCN(Cc3ccccc3)CC2)=NC12CCCC2 ZINC000014163118 518679592 /nfs/dbraw/zinc/67/95/92/518679592.db2.gz GALBKDPRAXJVGV-QGZVFWFLSA-N -1 3 351.454 1.743 40 30 FDEBHM CS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(C#N)c2)cc1 ZINC000223019872 537517485 /nfs/dbraw/zinc/51/74/85/537517485.db2.gz YPFRQJINIVMBNP-UHFFFAOYSA-N -1 3 351.409 1.731 40 30 FDEBHM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)Nc2cccc(C#N)c2)cc1 ZINC000223019872 537517490 /nfs/dbraw/zinc/51/74/90/537517490.db2.gz YPFRQJINIVMBNP-UHFFFAOYSA-N -1 3 351.409 1.731 40 30 FDEBHM CC(C)[C@@H](N)C(=O)N[C@@H](C(=O)[N-]S(=O)(=O)c1ccc(N)cc1)C(C)C ZINC000031769664 208017985 /nfs/dbraw/zinc/01/79/85/208017985.db2.gz HVIIIZLDYUDMFW-ZIAGYGMSSA-N -1 3 370.475 1.038 40 30 FDEBHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]/N=C\c2ccccc2[N+](=O)[O-])cc1 ZINC000017146124 518778006 /nfs/dbraw/zinc/77/80/06/518778006.db2.gz WXFHZVPXVCAKMD-ZROIWOOFSA-N -1 3 350.312 1.815 40 30 FDEBHM Cc1ccc2cc(C#N)c(SCC(=O)Nc3c[nH]c(=O)[n-]c3=O)nc2c1 ZINC000004849013 518315153 /nfs/dbraw/zinc/31/51/53/518315153.db2.gz AQDBJEPEERILQO-UHFFFAOYSA-N -1 3 367.390 1.522 40 30 FDEBHM COc1nc(N=NCc2cc(Cl)ccc2[O-])nc(N2CCOCC2)n1 ZINC000004595463 263334454 /nfs/dbraw/zinc/33/44/54/263334454.db2.gz ZOYICWUQYFZSOU-RQZCQDPDSA-N -1 3 364.793 1.522 40 30 FDEBHM CC(=O)C([O-])=C(O)[C@H](O)C(CNNc1ccccc1)NNc1ccccc1 ZINC000104036043 525843831 /nfs/dbraw/zinc/84/38/31/525843831.db2.gz IWLOGTFDFUNACZ-PJMPFYAKSA-N -1 3 372.425 1.016 40 30 FDEBHM CC(=O)C(O)=C([O-])[C@H](O)C(CNNc1ccccc1)NNc1ccccc1 ZINC000104036043 525843837 /nfs/dbraw/zinc/84/38/37/525843837.db2.gz IWLOGTFDFUNACZ-PJMPFYAKSA-N -1 3 372.425 1.016 40 30 FDEBHM CC(=O)C([O-])=C(O)[C@H](O)C(CNNc1ccccc1)NNc1ccccc1 ZINC000004403331 525843866 /nfs/dbraw/zinc/84/38/66/525843866.db2.gz IWLOGTFDFUNACZ-ZFOSJFDDSA-N -1 3 372.425 1.016 40 30 FDEBHM CC(=O)C(O)=C([O-])[C@H](O)C(CNNc1ccccc1)NNc1ccccc1 ZINC000004403331 525843874 /nfs/dbraw/zinc/84/38/74/525843874.db2.gz IWLOGTFDFUNACZ-ZFOSJFDDSA-N -1 3 372.425 1.016 40 30 FDEBHM C=CCN1C(=O)CCC12CCC([N-]S(=O)(=O)c1cn(C)cn1)CC2 ZINC000096228570 210094982 /nfs/dbraw/zinc/09/49/82/210094982.db2.gz GNCROAPPYRIWET-UHFFFAOYSA-N -1 3 352.460 1.188 40 30 FDEBHM O=C(CSc1nnc(NN=Cc2ccncc2)[n-]1)NCc1ccco1 ZINC000020479687 527050355 /nfs/dbraw/zinc/05/03/55/527050355.db2.gz IFUHOBCIGHXDTO-QGMBQPNBSA-N -1 3 357.399 1.647 40 30 FDEBHM O=C(CSc1nnc([N-][NH+]=Cc2ccncc2)[n-]1)NCc1ccco1 ZINC000020479687 527050364 /nfs/dbraw/zinc/05/03/64/527050364.db2.gz IFUHOBCIGHXDTO-QGMBQPNBSA-N -1 3 357.399 1.647 40 30 FDEBHM CCOC(=O)CCc1c(C)nc(NC(=N)Nc2ccccc2C)[n-]c1=O ZINC000020555690 263381522 /nfs/dbraw/zinc/38/15/22/263381522.db2.gz DHVHBDNSTMIFQN-UHFFFAOYSA-N -1 3 357.414 1.941 40 30 FDEBHM CCO[C@@H](O)CN[C@H]([S-])N(N)c1ncc(C(F)(F)F)cc1Cl ZINC000064220231 520316037 /nfs/dbraw/zinc/31/60/37/520316037.db2.gz INEMSCLKOQIGDJ-SCZZXKLOSA-N -1 3 360.789 1.592 40 30 FDEBHM Cc1ccc(S(=O)(=O)OCC(=O)[N-]N2C(=O)c3ccccc3C2=O)cc1 ZINC000008782888 518488343 /nfs/dbraw/zinc/48/83/43/518488343.db2.gz RUEITTGTFGYJBN-UHFFFAOYSA-N -1 3 374.374 1.028 40 30 FDEBHM CCOC(=O)C(=N[N-]c1cc(OC)c(NC(C)=O)cc1OC)C(C)=O ZINC000003466489 518270125 /nfs/dbraw/zinc/27/01/25/518270125.db2.gz ZSBCUTSGLXEJBI-XDJHFCHBSA-N -1 3 351.359 1.582 40 30 FDEBHM NC(=O)CSc1nnc(NN=Cc2cccc(Br)c2)[n-]1 ZINC000006330574 518369473 /nfs/dbraw/zinc/36/94/73/518369473.db2.gz RTGUPACQVQPSSO-LHHJGKSTSA-N -1 3 355.221 1.591 40 30 FDEBHM NC(=O)CSc1nnc([N-][NH+]=Cc2cccc(Br)c2)[n-]1 ZINC000006330574 518369478 /nfs/dbraw/zinc/36/94/78/518369478.db2.gz RTGUPACQVQPSSO-LHHJGKSTSA-N -1 3 355.221 1.591 40 30 FDEBHM CC(=O)C([O-])=C(O)[C@H](O)C(CNNc1ccccc1)NNc1ccccc1 ZINC000104036034 525843643 /nfs/dbraw/zinc/84/36/43/525843643.db2.gz IWLOGTFDFUNACZ-IQGHSXNPSA-N -1 3 372.425 1.016 40 30 FDEBHM CC(=O)C(O)=C([O-])[C@H](O)C(CNNc1ccccc1)NNc1ccccc1 ZINC000104036034 525843652 /nfs/dbraw/zinc/84/36/52/525843652.db2.gz IWLOGTFDFUNACZ-IQGHSXNPSA-N -1 3 372.425 1.016 40 30 FDEBHM Cc1cccc2cc(C#N)c(SCC(=O)Nc3c[nH]c(=O)[n-]c3=O)nc12 ZINC000004849058 518314575 /nfs/dbraw/zinc/31/45/75/518314575.db2.gz RSJBFKXJSKBWHR-UHFFFAOYSA-N -1 3 367.390 1.522 40 30 FDEBHM CCOC(=O)CCc1c(C)nc(NC(=N)Nc2ccc(C)cc2)[n-]c1=O ZINC000020503070 520716279 /nfs/dbraw/zinc/71/62/79/520716279.db2.gz WUZDCGUIWWDQLR-UHFFFAOYSA-N -1 3 357.414 1.941 40 30 FDEBHM CC(C)[C@H](N)C(=O)N[C@H](C(=O)[N-]S(=O)(=O)c1ccc(N)cc1)C(C)C ZINC000031769662 519461735 /nfs/dbraw/zinc/46/17/35/519461735.db2.gz HVIIIZLDYUDMFW-KBPBESRZSA-N -1 3 370.475 1.038 40 30 FDEBHM COc1cc(O)c2c(c1)CC=CC(=O)C(O)=C([O-])CCC[C@H](C)OC2=O ZINC000100006706 222231354 /nfs/dbraw/zinc/23/13/54/222231354.db2.gz NEQZWEXWOFPKOT-UXGSFGIESA-N -1 3 362.378 1.600 40 30 in-vitro FDEBHM COc1cc(O)c2c(c1)CC=CC([O-])=C(O)C(=O)CCC[C@H](C)OC2=O ZINC000100006706 222231357 /nfs/dbraw/zinc/23/13/57/222231357.db2.gz NEQZWEXWOFPKOT-UXGSFGIESA-N -1 3 362.378 1.600 40 30 in-vitro FDEBHM CCOC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2ccc(C)c(Cl)c2)n1 ZINC000013634069 518662909 /nfs/dbraw/zinc/66/29/09/518662909.db2.gz ZKHDUCDZACMTNZ-UHFFFAOYSA-N -1 3 363.805 1.896 40 30 FDEBHM CCOc1cc(/C=N/[O-])cc(I)c1OCC(N)=O ZINC000005953424 518359334 /nfs/dbraw/zinc/35/93/34/518359334.db2.gz ZCYJFCZVNNJAFV-LHHJGKSTSA-N -1 3 364.139 1.362 40 30 FDEBHM CSC1C(C(=O)c2ccco2)=C(CC(=O)[O-])C(=O)N1C[C@@H]1CCCO1 ZINC000062716360 522544432 /nfs/dbraw/zinc/54/44/32/522544432.db2.gz LHFKOOCPCXVHBS-BTDLBPIBSA-N -1 3 365.407 1.944 40 30 FDEBHM CS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(C2=C([O-])CCCC2=O)c1 ZINC000005236075 518336064 /nfs/dbraw/zinc/33/60/64/518336064.db2.gz NWOOBLTUXSUUCY-UHFFFAOYSA-N -1 3 374.440 1.452 40 30 FDEBHM CCO[C@@H](O)CN[C@@H]([S-])N(N)c1ncc(C(F)(F)F)cc1Cl ZINC000064220233 520314694 /nfs/dbraw/zinc/31/46/94/520314694.db2.gz INEMSCLKOQIGDJ-PSASIEDQSA-N -1 3 360.789 1.592 40 30 FDEBHM O=C1C=C(N2CCN(c3ccccn3)CC2)C(=O)c2c([O-])ccc(O)c21 ZINC000001636344 526960428 /nfs/dbraw/zinc/96/04/28/526960428.db2.gz HEWUHYSMTMXSKM-UHFFFAOYSA-N -1 3 351.362 1.578 40 30 in-vitro FDEBHM O=C1C=C(N2CCN(c3ccccn3)CC2)C(=O)c2c(O)ccc([O-])c21 ZINC000001636344 526960432 /nfs/dbraw/zinc/96/04/32/526960432.db2.gz HEWUHYSMTMXSKM-UHFFFAOYSA-N -1 3 351.362 1.578 40 30 in-vitro FDEBHM CCO[C@H](O)CN[C@H]([S-])N(N)c1ncc(C(F)(F)F)cc1Cl ZINC000064220230 520523346 /nfs/dbraw/zinc/52/33/46/520523346.db2.gz INEMSCLKOQIGDJ-WPRPVWTQSA-N -1 3 360.789 1.592 40 30 FDEBHM CCOC(=O)CCc1c(C)nc(NC(=N)Nc2ccccc2OC)[n-]c1=O ZINC000020503580 263381631 /nfs/dbraw/zinc/38/16/31/263381631.db2.gz GRNGPQRMFYJIHF-UHFFFAOYSA-N -1 3 373.413 1.641 40 30 FDEBHM C=CCc1c(C)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[n-]c1=O ZINC000013611862 518662248 /nfs/dbraw/zinc/66/22/48/518662248.db2.gz LPHDHYMQUDQMOG-UHFFFAOYSA-N -1 3 368.437 1.858 40 30 FDEBHM CC(=O)C([O-])=C(O)[C@H](O)C(CNNc1ccccc1)NNc1ccccc1 ZINC000104036038 525843999 /nfs/dbraw/zinc/84/39/99/525843999.db2.gz IWLOGTFDFUNACZ-IEACBVSESA-N -1 3 372.425 1.016 40 30 FDEBHM CC(=O)C(O)=C([O-])[C@H](O)C(CNNc1ccccc1)NNc1ccccc1 ZINC000104036038 525844003 /nfs/dbraw/zinc/84/40/03/525844003.db2.gz IWLOGTFDFUNACZ-IEACBVSESA-N -1 3 372.425 1.016 40 30 FDEBHM CC(C)[C@@H](N)C(=O)N[C@H](C(=O)[N-]S(=O)(=O)c1ccc(N)cc1)C(C)C ZINC000031769660 208015544 /nfs/dbraw/zinc/01/55/44/208015544.db2.gz HVIIIZLDYUDMFW-KGLIPLIRSA-N -1 3 370.475 1.038 40 30 FDEBHM O=C1Nc2ccccc2[C@]1(O)CC(C[C@]1(O)C(=O)Nc2ccccc21)=N[O-] ZINC000005379441 207096929 /nfs/dbraw/zinc/09/69/29/207096929.db2.gz YSKMOSQVNSSMMV-RTBURBONSA-N -1 3 367.361 1.277 40 30 FDEBHM COC(=O)c1ccc(COc2ccc(C=NN3CC(=O)[N-]C3=O)cc2)cc1 ZINC000012978250 518645073 /nfs/dbraw/zinc/64/50/73/518645073.db2.gz CIMOFRZAUQXYQN-KEBDBYFISA-N -1 3 367.361 1.938 40 30 FDEBHM O=C1Nc2ccccc2[C@@]1(O)CC(C[C@@]1(O)C(=O)Nc2ccccc21)=N[O-] ZINC000005379464 207097054 /nfs/dbraw/zinc/09/70/54/207097054.db2.gz YSKMOSQVNSSMMV-OALUTQOASA-N -1 3 367.361 1.277 40 30 FDEBHM CSC1C(C(=O)c2ccco2)=C(CC(=O)[O-])C(=O)N1C[C@H]1CCCO1 ZINC000062716361 522544987 /nfs/dbraw/zinc/54/49/87/522544987.db2.gz LHFKOOCPCXVHBS-BMLIUANNSA-N -1 3 365.407 1.944 40 30 FDEBHM CCOC(=O)C(C#N)=N[N-]c1ccc(S(=O)(=O)N(CC)CC)cc1 ZINC000059449518 212017023 /nfs/dbraw/zinc/01/70/23/212017023.db2.gz BMTBQFNLABQSOQ-NBVRZTHBSA-N -1 3 352.416 1.572 40 30 FDEBHM CCOC(=O)C(=N[N-]c1ccc(S(=O)(=O)N(CC)CC)cc1)C(C)=O ZINC000100206346 222238615 /nfs/dbraw/zinc/23/86/15/222238615.db2.gz OGQDBPOTQYIAGX-OBGWFSINSA-N -1 3 369.443 1.637 40 30 FDEBHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]/N=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000001871124 210373728 /nfs/dbraw/zinc/37/37/28/210373728.db2.gz IAXYGTUCVDSHIN-NTEUORMPSA-N -1 3 350.312 1.815 40 30 FDEBHM COc1cccc2c1C(=O)C1=C(C2=O)c2c([O-])cc(CO)cc2[C@H](O)[C@H]1O ZINC000001591300 210360277 /nfs/dbraw/zinc/36/02/77/210360277.db2.gz ZJSLMQLVFYXGOW-ICSRJNTNSA-N -1 3 368.341 1.134 40 30 FDEBHM COc1cccc2c1C(=O)C1=C(C2=O)c2c([O-])cc(CO)cc2[C@@H](O)[C@@H]1O ZINC000001591299 210179124 /nfs/dbraw/zinc/17/91/24/210179124.db2.gz ZJSLMQLVFYXGOW-UYAOXDASSA-N -1 3 368.341 1.134 40 30 in-vitro FDEBHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]/N=C/c2ccccc2[N+](=O)[O-])cc1 ZINC000001871122 210373346 /nfs/dbraw/zinc/37/33/46/210373346.db2.gz WXFHZVPXVCAKMD-NTEUORMPSA-N -1 3 350.312 1.815 40 30 FDEBHM O=C1Nc2ccc(Br)cc2C1=NNc1nc2nc[nH]c(=O)c2[n-]1 ZINC000006382935 518371088 /nfs/dbraw/zinc/37/10/88/518371088.db2.gz SWCLNEGCFSRQOY-UHFFFAOYSA-N -1 3 374.158 1.177 40 30 FDEBHM O=C1Nc2ccc(Br)cc2C1=NNc1nc2c([n-]1)nc[nH]c2=O ZINC000006382935 518371092 /nfs/dbraw/zinc/37/10/92/518371092.db2.gz SWCLNEGCFSRQOY-UHFFFAOYSA-N -1 3 374.158 1.177 40 30 FDEBHM CC(C)=Nn1nnnc1[N-]C(=O)CSc1nnnn1-c1ccccc1 ZINC000020161447 519445896 /nfs/dbraw/zinc/44/58/96/519445896.db2.gz LZYRCHVPFDOBQJ-UHFFFAOYSA-N -1 3 358.391 1.273 40 30 FDEBHM CSC1C(C(=O)c2ccco2)=C(CC(=O)[O-])C(=O)N1C[C@H]1CCCO1 ZINC000062716362 522544601 /nfs/dbraw/zinc/54/46/01/522544601.db2.gz LHFKOOCPCXVHBS-QGHHPUGFSA-N -1 3 365.407 1.944 40 30 FDEBHM COc1cc(/C=N/NC(N)=S)cc(I)c1[O-] ZINC000013746990 220092253 /nfs/dbraw/zinc/09/22/53/220092253.db2.gz VDJMVTZBFIQJAN-UUILKARUSA-N -1 3 351.169 1.173 40 30 FDEBHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]/N=C\c2cccc([N+](=O)[O-])c2)cc1 ZINC000031613979 519449366 /nfs/dbraw/zinc/44/93/66/519449366.db2.gz IAXYGTUCVDSHIN-ZROIWOOFSA-N -1 3 350.312 1.815 40 30 FDEBHM Cc1ccc2nc(SCC(=O)Nc3c[nH]c(=O)[n-]c3=O)c(C#N)cc2c1 ZINC000004848901 518314989 /nfs/dbraw/zinc/31/49/89/518314989.db2.gz ACSCVGHDJAZFMD-UHFFFAOYSA-N -1 3 367.390 1.522 40 30 FDEBHM CCOC(=O)CCc1c(C)nc(NC(=N)Nc2cccc(C)c2)[n-]c1=O ZINC000020477884 520716387 /nfs/dbraw/zinc/71/63/87/520716387.db2.gz PJYWSAGEEWGMLA-UHFFFAOYSA-N -1 3 357.414 1.941 40 30 FDEBHM NC(=O)COc1c(Br)cc(/C=N/[O-])cc1Br ZINC000409224645 570741832 /nfs/dbraw/zinc/74/18/32/570741832.db2.gz MYDBMVUCAXBAED-QLKAYGNNSA-N -1 3 351.982 1.884 40 30 FDEBHM COc1cc(O)c2c(c1)CC=CC(=O)C(O)=C([O-])CCC[C@H](C)OC2=O ZINC000100091176 222236224 /nfs/dbraw/zinc/23/62/24/222236224.db2.gz NEQZWEXWOFPKOT-ULSULSEOSA-N -1 3 362.378 1.600 40 30 in-vitro FDEBHM COc1cc(O)c2c(c1)CC=CC([O-])=C(O)C(=O)CCC[C@H](C)OC2=O ZINC000100091176 222236227 /nfs/dbraw/zinc/23/62/27/222236227.db2.gz NEQZWEXWOFPKOT-ULSULSEOSA-N -1 3 362.378 1.600 40 30 in-vitro FDEBHM C#CCOc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c([O-])[nH]c(=O)[nH]c1=O ZINC000585090220 571218605 /nfs/dbraw/zinc/21/86/05/571218605.db2.gz OACRUHCEQBTEAG-HNNXBMFYSA-N -1 3 352.350 1.322 40 30 FDEBHM C=CCc1c(COC)nc(N2CCN(Cc3ccccc3)CC2)[n-]c1=O ZINC000022448667 132373987 /nfs/dbraw/zinc/37/39/87/132373987.db2.gz GNYHGSNTPPBFQJ-UHFFFAOYSA-N -1 3 354.454 1.967 40 30 FDEBHM CCOC(=O)CCc1c(C)nc(NC(=N)Nc2ccc(F)cc2)[n-]c1=O ZINC000020503061 520716550 /nfs/dbraw/zinc/71/65/50/520716550.db2.gz VPRYGGNCOJSNLV-UHFFFAOYSA-N -1 3 361.377 1.771 40 30 FDEBHM CC(C)[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)[N-]S(=O)(=O)c1ccc(N)cc1 ZINC000031769666 519460689 /nfs/dbraw/zinc/46/06/89/519460689.db2.gz HVIIIZLDYUDMFW-UONOGXRCSA-N -1 3 370.475 1.038 40 30 FDEBHM CCO[C@H](O)CN[C@@H]([S-])N(N)c1ncc(C(F)(F)F)cc1Cl ZINC000064220232 520523637 /nfs/dbraw/zinc/52/36/37/520523637.db2.gz INEMSCLKOQIGDJ-WCBMZHEXSA-N -1 3 360.789 1.592 40 30 FDEBHM C=CCNC(=O)c1ccc2c(c1[O-])[C@H](O)[C@@]1(O)[C@@H]3C[C@H](C[C@H]1O2)C3(C)C ZINC000257294483 526656988 /nfs/dbraw/zinc/65/69/88/526656988.db2.gz QUJPVCAPGYMHQQ-WYVDCUAHSA-N -1 3 359.422 1.900 40 30 FDEBHM COc1cccc2c1C(=O)C1=C(C2=O)c2c([O-])cc(CO)cc2[C@H](O)[C@@H]1O ZINC000001591301 518234722 /nfs/dbraw/zinc/23/47/22/518234722.db2.gz ZJSLMQLVFYXGOW-AZUAARDMSA-N -1 3 368.341 1.134 40 30 FDEBHM N#Cc1cc2ccccc2nc1SCC(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000004898903 518315911 /nfs/dbraw/zinc/31/59/11/518315911.db2.gz RKVDZRGFZVWYTI-UHFFFAOYSA-N -1 3 353.363 1.214 40 30 FDEBHM O=C1Nc2ccccc2[C@]1(O)CC(C[C@@]1(O)C(=O)Nc2ccccc21)=N[O-] ZINC000018153027 220225117 /nfs/dbraw/zinc/22/51/17/220225117.db2.gz YSKMOSQVNSSMMV-KDURUIRLSA-N -1 3 367.361 1.277 40 30 FDEBHM Cc1nc2ccccc2c(=O)n1NC(=O)CO/N=C/c1ccccc1[O-] ZINC000036615649 519624361 /nfs/dbraw/zinc/62/43/61/519624361.db2.gz CMNXDGMEAQRWFK-VXLYETTFSA-N -1 3 352.350 1.531 40 30 FDEBHM