smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)[C@@H]1C[N@H+](Cc2cc3c(cc2O)OC[C@@H]3O)CCO1 ZINC000781572811 804531030 /nfs/dbraw/zinc/53/10/30/804531030.db2.gz WNGBEUUNUAPCNH-JSGCOSHPSA-N 1 2 308.334 -0.235 20 10 DBCDLO CNC(=O)[C@@H]1C[N@@H+](Cc2cc3c(cc2O)OC[C@@H]3O)CCO1 ZINC000781572811 804531034 /nfs/dbraw/zinc/53/10/34/804531034.db2.gz WNGBEUUNUAPCNH-JSGCOSHPSA-N 1 2 308.334 -0.235 20 10 DBCDLO O=C1COCC2(C[NH+](Cc3cc(O)ccc3O)C2)N1C1COC1 ZINC001272387394 832780351 /nfs/dbraw/zinc/78/03/51/832780351.db2.gz YSEWDKNITDUUPA-UHFFFAOYSA-N 1 2 320.345 -0.090 20 10 DBCDLO COC(=O)c1cc(O)c(OC)cc1NS(=O)(=O)CC[NH3+] ZINC001237643192 834344757 /nfs/dbraw/zinc/34/47/57/834344757.db2.gz VWDNDTIJLMTNLG-UHFFFAOYSA-N 1 2 304.324 -0.112 20 10 DBCDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)Cc1ccc(O)c(O)c1 ZINC001445377060 1008366990 /nfs/dbraw/zinc/36/69/90/1008366990.db2.gz WBRYNGUXQYHLOP-ZDUSSCGKSA-N 1 2 324.377 -0.208 20 10 DBCDLO COc1ccc(N2CCN(C(=O)C[N@H+](C)CC(N)=O)CC2)cc1 ZINC000047628832 374508637 /nfs/dbraw/zinc/50/86/37/374508637.db2.gz GHJVXYIICNXSGM-UHFFFAOYSA-N 1 2 320.393 -0.239 20 10 DBCDLO COc1ccc(N2CCN(C(=O)C[N@@H+](C)CC(N)=O)CC2)cc1 ZINC000047628832 374508644 /nfs/dbraw/zinc/50/86/44/374508644.db2.gz GHJVXYIICNXSGM-UHFFFAOYSA-N 1 2 320.393 -0.239 20 10 DBCDLO O=C(Cn1cnnn1)N1CC[NH+](Cc2cccc(F)c2O)CC1 ZINC000289766709 377888244 /nfs/dbraw/zinc/88/82/44/377888244.db2.gz KGCCTQOCBYDELW-UHFFFAOYSA-N 1 2 320.328 -0.138 20 10 DBCDLO COC(=O)[C@H]1C[N@H+](C)CCN1C(=O)c1cc(O)c(O)c(O)c1 ZINC001148588589 831464324 /nfs/dbraw/zinc/46/43/24/831464324.db2.gz WFAPMJVCTMKEGI-SECBINFHSA-N 1 2 310.306 -0.267 20 10 DBCDLO COC(=O)[C@H]1C[N@@H+](C)CCN1C(=O)c1cc(O)c(O)c(O)c1 ZINC001148588589 831464326 /nfs/dbraw/zinc/46/43/26/831464326.db2.gz WFAPMJVCTMKEGI-SECBINFHSA-N 1 2 310.306 -0.267 20 10 DBCDLO O=C1NC[C@H]2C[N@H+](Cc3cc4c(cc3O)OCO4)CCN2C1=O ZINC000271279145 377490179 /nfs/dbraw/zinc/49/01/79/377490179.db2.gz PAXKUGFPKGRIEV-JTQLQIEISA-N 1 2 319.317 -0.737 20 10 DBCDLO O=C1NC[C@H]2C[N@@H+](Cc3cc4c(cc3O)OCO4)CCN2C1=O ZINC000271279145 377490192 /nfs/dbraw/zinc/49/01/92/377490192.db2.gz PAXKUGFPKGRIEV-JTQLQIEISA-N 1 2 319.317 -0.737 20 10 DBCDLO COc1cc(C(=O)N[C@H]2CC[N@@H+]([C@H](C)C(N)=O)C2)cc(OC)n1 ZINC001015100626 813368063 /nfs/dbraw/zinc/36/80/63/813368063.db2.gz CPBGQHPVPOGSEK-KOLCDFICSA-N 1 2 322.365 -0.223 20 10 DBCDLO COc1cc(C(=O)N[C@H]2CC[N@H+]([C@H](C)C(N)=O)C2)cc(OC)n1 ZINC001015100626 813368072 /nfs/dbraw/zinc/36/80/72/813368072.db2.gz CPBGQHPVPOGSEK-KOLCDFICSA-N 1 2 322.365 -0.223 20 10 DBCDLO COc1cc(C(=O)N[C@H]2CC[N@H+](CC(N)=O)C2)cc(OC)n1 ZINC001015102828 813369193 /nfs/dbraw/zinc/36/91/93/813369193.db2.gz MHSIBGLNEDQDTA-JTQLQIEISA-N 1 2 308.338 -0.612 20 10 DBCDLO COc1cc(C(=O)N[C@H]2CC[N@@H+](CC(N)=O)C2)cc(OC)n1 ZINC001015102828 813369199 /nfs/dbraw/zinc/36/91/99/813369199.db2.gz MHSIBGLNEDQDTA-JTQLQIEISA-N 1 2 308.338 -0.612 20 10 DBCDLO CNC(=O)C[N@@H+]1CC[C@@H](NC(=O)c2cc(OC)nc(OC)c2)C1 ZINC001015103247 813369281 /nfs/dbraw/zinc/36/92/81/813369281.db2.gz NKQGCLJESOTEPE-LLVKDONJSA-N 1 2 322.365 -0.351 20 10 DBCDLO CNC(=O)C[N@H+]1CC[C@@H](NC(=O)c2cc(OC)nc(OC)c2)C1 ZINC001015103247 813369285 /nfs/dbraw/zinc/36/92/85/813369285.db2.gz NKQGCLJESOTEPE-LLVKDONJSA-N 1 2 322.365 -0.351 20 10 DBCDLO CNC(=O)C[N@@H+]1CC[C@H](NC(=O)c2cc(OC)nc(OC)c2)C1 ZINC001015103250 813369950 /nfs/dbraw/zinc/36/99/50/813369950.db2.gz NKQGCLJESOTEPE-NSHDSACASA-N 1 2 322.365 -0.351 20 10 DBCDLO CNC(=O)C[N@H+]1CC[C@H](NC(=O)c2cc(OC)nc(OC)c2)C1 ZINC001015103250 813369955 /nfs/dbraw/zinc/36/99/55/813369955.db2.gz NKQGCLJESOTEPE-NSHDSACASA-N 1 2 322.365 -0.351 20 10 DBCDLO C[N@@H+]1CCO[C@H](CNC(=O)CN2C(=O)CSC2=S)C1 ZINC001144847492 831259901 /nfs/dbraw/zinc/25/99/01/831259901.db2.gz RPXTUSJJQDWFSH-MRVPVSSYSA-N 1 2 303.409 -0.707 20 10 DBCDLO C[N@H+]1CCO[C@H](CNC(=O)CN2C(=O)CSC2=S)C1 ZINC001144847492 831259906 /nfs/dbraw/zinc/25/99/06/831259906.db2.gz RPXTUSJJQDWFSH-MRVPVSSYSA-N 1 2 303.409 -0.707 20 10 DBCDLO C[NH+](C)CCN1CCC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2 ZINC001269917045 832482005 /nfs/dbraw/zinc/48/20/05/832482005.db2.gz CKGNRFHYGDJKJU-UHFFFAOYSA-N 1 2 306.366 -0.045 20 10 DBCDLO CNC(=O)C(=O)NCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000056966414 374607032 /nfs/dbraw/zinc/60/70/32/374607032.db2.gz HSFAJUGMTZGDKB-UHFFFAOYSA-N 1 2 320.393 -0.321 20 10 DBCDLO CNC(=O)C[N@@H+]1CCCN(C(=O)c2cccc(O)c2O)CC1 ZINC000363996915 375570157 /nfs/dbraw/zinc/57/01/57/375570157.db2.gz TVMORIKILNDVPA-UHFFFAOYSA-N 1 2 307.350 -0.008 20 10 DBCDLO CNC(=O)C[N@H+]1CCCN(C(=O)c2cccc(O)c2O)CC1 ZINC000363996915 375570161 /nfs/dbraw/zinc/57/01/61/375570161.db2.gz TVMORIKILNDVPA-UHFFFAOYSA-N 1 2 307.350 -0.008 20 10 DBCDLO COc1ccc(N2CC[NH+](CCNS(N)(=O)=O)CC2)cc1 ZINC000263998952 377302126 /nfs/dbraw/zinc/30/21/26/377302126.db2.gz YCROLKGJGKGECI-UHFFFAOYSA-N 1 2 314.411 -0.390 20 10 DBCDLO O=C1NC[C@@H]2C[N@H+](Cc3cc4c(cc3O)OCO4)CCN2C1=O ZINC000271279149 296379860 /nfs/dbraw/zinc/37/98/60/296379860.db2.gz PAXKUGFPKGRIEV-SNVBAGLBSA-N 1 2 319.317 -0.737 20 10 DBCDLO O=C1NC[C@@H]2C[N@@H+](Cc3cc4c(cc3O)OCO4)CCN2C1=O ZINC000271279149 296379862 /nfs/dbraw/zinc/37/98/62/296379862.db2.gz PAXKUGFPKGRIEV-SNVBAGLBSA-N 1 2 319.317 -0.737 20 10 DBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+](C)CC(=O)NC)cc2=O ZINC000269507869 392925242 /nfs/dbraw/zinc/92/52/42/392925242.db2.gz NQKDVTXCCPAVQN-UHFFFAOYSA-N 1 2 321.337 -0.211 20 10 DBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+](C)CC(=O)NC)cc2=O ZINC000269507869 392925251 /nfs/dbraw/zinc/92/52/51/392925251.db2.gz NQKDVTXCCPAVQN-UHFFFAOYSA-N 1 2 321.337 -0.211 20 10 DBCDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)Cc1ccc(N)cc1 ZINC000863583024 806366414 /nfs/dbraw/zinc/36/64/14/806366414.db2.gz KTTVCGXHJAUOPG-OAHLLOKOSA-N 1 2 307.394 -0.037 20 10 DBCDLO COC(=O)[C@@H]1C[N@H+](C)CCN1C(=O)c1cc(O)c(O)c(O)c1 ZINC001148588590 831464097 /nfs/dbraw/zinc/46/40/97/831464097.db2.gz WFAPMJVCTMKEGI-VIFPVBQESA-N 1 2 310.306 -0.267 20 10 DBCDLO COC(=O)[C@@H]1C[N@@H+](C)CCN1C(=O)c1cc(O)c(O)c(O)c1 ZINC001148588590 831464099 /nfs/dbraw/zinc/46/40/99/831464099.db2.gz WFAPMJVCTMKEGI-VIFPVBQESA-N 1 2 310.306 -0.267 20 10 DBCDLO C[NH+](C)CCN1CC2(C1)CN(C(=O)c1cc(O)[nH]c(=O)c1)C2 ZINC001269918142 832482507 /nfs/dbraw/zinc/48/25/07/832482507.db2.gz VQXDMWYKALZVHW-UHFFFAOYSA-N 1 2 306.366 -0.188 20 10 DBCDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)Cc1ccc(N)cc1 ZINC000863583023 806366467 /nfs/dbraw/zinc/36/64/67/806366467.db2.gz KTTVCGXHJAUOPG-HNNXBMFYSA-N 1 2 307.394 -0.037 20 10 DBCDLO CNC(=O)[C@H]1C[N@H+](Cc2cc3c(cc2O)OC[C@H]3O)CCO1 ZINC000781572815 804530949 /nfs/dbraw/zinc/53/09/49/804530949.db2.gz WNGBEUUNUAPCNH-TZMCWYRMSA-N 1 2 308.334 -0.235 20 10 DBCDLO CNC(=O)[C@H]1C[N@@H+](Cc2cc3c(cc2O)OC[C@H]3O)CCO1 ZINC000781572815 804530954 /nfs/dbraw/zinc/53/09/54/804530954.db2.gz WNGBEUUNUAPCNH-TZMCWYRMSA-N 1 2 308.334 -0.235 20 10 DBCDLO COc1cc(C(=O)N[C@H]2CC[N@@H+]([C@@H](C)C(N)=O)C2)cc(OC)n1 ZINC001015100630 813370140 /nfs/dbraw/zinc/37/01/40/813370140.db2.gz CPBGQHPVPOGSEK-ONGXEEELSA-N 1 2 322.365 -0.223 20 10 DBCDLO COc1cc(C(=O)N[C@H]2CC[N@H+]([C@@H](C)C(N)=O)C2)cc(OC)n1 ZINC001015100630 813370147 /nfs/dbraw/zinc/37/01/47/813370147.db2.gz CPBGQHPVPOGSEK-ONGXEEELSA-N 1 2 322.365 -0.223 20 10 DBCDLO [NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)c1ccc(O)c(O)c1 ZINC001220486750 979211770 /nfs/dbraw/zinc/21/17/70/979211770.db2.gz CZHIRQPCQQRAEQ-JTQLQIEISA-N 1 2 304.306 -0.310 20 10 DBCDLO NC(=O)C[N@@H+]1CCCN(C(=O)Cc2ccc(O)c(O)c2)CC1 ZINC001616455020 1019780485 /nfs/dbraw/zinc/78/04/85/1019780485.db2.gz OJSZUAUJGNFTMT-UHFFFAOYSA-N 1 2 307.350 -0.340 20 10 DBCDLO NC(=O)C[N@H+]1CCCN(C(=O)Cc2ccc(O)c(O)c2)CC1 ZINC001616455020 1019780501 /nfs/dbraw/zinc/78/05/01/1019780501.db2.gz OJSZUAUJGNFTMT-UHFFFAOYSA-N 1 2 307.350 -0.340 20 10 DBCDLO COCCN1C(=O)C(=CNNc2nccc[nH+]2)C(=O)NC1=S ZINC000912977382 674788565 /nfs/dbraw/zinc/78/85/65/674788565.db2.gz KVGJOSXFWDCAQR-BQYQJAHWSA-N 1 2 322.350 -0.833 20 10 DBCDLO COc1cc(C(=O)N[C@@H]2CC[N@@H+]([C@@H](C)C(N)=O)C2)cc(OC)n1 ZINC001015100618 813368739 /nfs/dbraw/zinc/36/87/39/813368739.db2.gz CPBGQHPVPOGSEK-GXSJLCMTSA-N 1 2 322.365 -0.223 20 10 DBCDLO COc1cc(C(=O)N[C@@H]2CC[N@H+]([C@@H](C)C(N)=O)C2)cc(OC)n1 ZINC001015100618 813368747 /nfs/dbraw/zinc/36/87/47/813368747.db2.gz CPBGQHPVPOGSEK-GXSJLCMTSA-N 1 2 322.365 -0.223 20 10 DBCDLO [NH3+][C@@H](Cc1nn[nH]n1)C(=O)N1CCCc2cc(O)c(O)cc2C1 ZINC001160924068 832959753 /nfs/dbraw/zinc/95/97/53/832959753.db2.gz BCESMGRJHPCIEY-JTQLQIEISA-N 1 2 318.337 -0.544 20 10 DBCDLO C[NH+]1CCN(CC(=O)NCC(=O)c2ccc(O)c(O)c2)CC1 ZINC001178953086 833531485 /nfs/dbraw/zinc/53/14/85/833531485.db2.gz BSRSXISTSXIDMH-UHFFFAOYSA-N 1 2 307.350 -0.356 20 10 DBCDLO COc1c(O)c(C[NH+]2CCN(CC(N)=O)CC2)ccc1[N+](=O)[O-] ZINC000278173489 377617262 /nfs/dbraw/zinc/61/72/62/377617262.db2.gz FZDARXFDUPQHFS-UHFFFAOYSA-N 1 2 324.337 -0.088 20 10 DBCDLO COc1ncc[nH+]c1NNC=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000273949663 130189918 /nfs/dbraw/zinc/18/99/18/130189918.db2.gz NVJYHBQDGFDJPU-UHFFFAOYSA-N 1 2 306.282 -0.664 20 10 DBCDLO COc1ccc(CNC(=O)[C@H](C)N2CC[NH2+]CC2=O)c(O)c1 ZINC000876910728 806814830 /nfs/dbraw/zinc/81/48/30/806814830.db2.gz KJZFTHZJLHOZFV-JTQLQIEISA-N 1 2 307.350 -0.163 20 10 DBCDLO CNC(=O)[C@@H]1C[N@H+](Cc2cc3c(cc2O)OC[C@H]3O)CCO1 ZINC000781572813 804530827 /nfs/dbraw/zinc/53/08/27/804530827.db2.gz WNGBEUUNUAPCNH-OCCSQVGLSA-N 1 2 308.334 -0.235 20 10 DBCDLO CNC(=O)[C@@H]1C[N@@H+](Cc2cc3c(cc2O)OC[C@H]3O)CCO1 ZINC000781572813 804530830 /nfs/dbraw/zinc/53/08/30/804530830.db2.gz WNGBEUUNUAPCNH-OCCSQVGLSA-N 1 2 308.334 -0.235 20 10 DBCDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)Cc1ccc(O)c(O)c1 ZINC001445377058 1008367060 /nfs/dbraw/zinc/36/70/60/1008367060.db2.gz WBRYNGUXQYHLOP-CYBMUJFWSA-N 1 2 324.377 -0.208 20 10 DBCDLO COc1cc(C)[nH+]c(NNC=C2C(=O)N(C)C(=O)N(C)C2=O)n1 ZINC000267123124 522294048 /nfs/dbraw/zinc/29/40/48/522294048.db2.gz YCKMZDZKEGKDCW-UHFFFAOYSA-N 1 2 320.309 -0.356 20 10 DBCDLO CN(C)c1ccc(CNC(=O)CN2CC[NH2+]CC2=O)cc1F ZINC000166462801 665026934 /nfs/dbraw/zinc/02/69/34/665026934.db2.gz IZBAWOXQWBAYTB-UHFFFAOYSA-N 1 2 308.357 -0.060 20 10 DBCDLO COc1cccc(O)c1C[N@@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000770282545 804360634 /nfs/dbraw/zinc/36/06/34/804360634.db2.gz OWINPZVNYNVTCA-SNVBAGLBSA-N 1 2 305.334 -0.457 20 10 DBCDLO COc1cccc(O)c1C[N@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000770282545 804360641 /nfs/dbraw/zinc/36/06/41/804360641.db2.gz OWINPZVNYNVTCA-SNVBAGLBSA-N 1 2 305.334 -0.457 20 10 DBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+](C)CC(N)=O)cc2=O ZINC000064628905 382290315 /nfs/dbraw/zinc/29/03/15/382290315.db2.gz IAWLOALXVBXQAZ-UHFFFAOYSA-N 1 2 307.310 -0.471 20 10 DBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+](C)CC(N)=O)cc2=O ZINC000064628905 382290320 /nfs/dbraw/zinc/29/03/20/382290320.db2.gz IAWLOALXVBXQAZ-UHFFFAOYSA-N 1 2 307.310 -0.471 20 10 DBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+](CC)CC(N)=O)cc2=O ZINC000276444109 528316926 /nfs/dbraw/zinc/31/69/26/528316926.db2.gz SEBIDECDJFRJHJ-UHFFFAOYSA-N 1 2 321.337 -0.081 20 10 DBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+](CC)CC(N)=O)cc2=O ZINC000276444109 528316931 /nfs/dbraw/zinc/31/69/31/528316931.db2.gz SEBIDECDJFRJHJ-UHFFFAOYSA-N 1 2 321.337 -0.081 20 10 DBCDLO CNC(=O)C[N@@H+]1CCCN(C(=O)Cc2ccc(O)c(O)c2)CC1 ZINC001303883671 805918347 /nfs/dbraw/zinc/91/83/47/805918347.db2.gz CHFHGNXHKGJOBS-UHFFFAOYSA-N 1 2 321.377 -0.079 20 10 DBCDLO CNC(=O)C[N@H+]1CCCN(C(=O)Cc2ccc(O)c(O)c2)CC1 ZINC001303883671 805918348 /nfs/dbraw/zinc/91/83/48/805918348.db2.gz CHFHGNXHKGJOBS-UHFFFAOYSA-N 1 2 321.377 -0.079 20 10 DBCDLO COc1ccc(CNS(=O)(=O)N2CC[NH+](C)CC2)c(O)c1 ZINC001309439531 805937147 /nfs/dbraw/zinc/93/71/47/805937147.db2.gz QUUSBGYBDGNHFF-UHFFFAOYSA-N 1 2 315.395 -0.017 20 10 DBCDLO O=C1NC(=O)N2CC[N@@H+](Cc3cc4c(cc3O)OCO4)C[C@@H]12 ZINC000761215803 804235982 /nfs/dbraw/zinc/23/59/82/804235982.db2.gz ISOAYDBXJJURKT-VIFPVBQESA-N 1 2 305.290 -0.143 20 10 DBCDLO O=C1NC(=O)N2CC[N@H+](Cc3cc4c(cc3O)OCO4)C[C@@H]12 ZINC000761215803 804235988 /nfs/dbraw/zinc/23/59/88/804235988.db2.gz ISOAYDBXJJURKT-VIFPVBQESA-N 1 2 305.290 -0.143 20 10 DBCDLO COc1cccc(O)c1C[N@@H+]1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000770282542 804360794 /nfs/dbraw/zinc/36/07/94/804360794.db2.gz OWINPZVNYNVTCA-JTQLQIEISA-N 1 2 305.334 -0.457 20 10 DBCDLO COc1cccc(O)c1C[N@H+]1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000770282542 804360802 /nfs/dbraw/zinc/36/08/02/804360802.db2.gz OWINPZVNYNVTCA-JTQLQIEISA-N 1 2 305.334 -0.457 20 10 DBCDLO CNC(=O)[C@H]1C[N@H+](Cc2cc3c(cc2O)OC[C@@H]3O)CCO1 ZINC000781572802 804530855 /nfs/dbraw/zinc/53/08/55/804530855.db2.gz WNGBEUUNUAPCNH-GXTWGEPZSA-N 1 2 308.334 -0.235 20 10 DBCDLO CNC(=O)[C@H]1C[N@@H+](Cc2cc3c(cc2O)OC[C@@H]3O)CCO1 ZINC000781572802 804530861 /nfs/dbraw/zinc/53/08/61/804530861.db2.gz WNGBEUUNUAPCNH-GXTWGEPZSA-N 1 2 308.334 -0.235 20 10 DBCDLO C[C@H]1COCC[N@@H+]1CCNC(=O)CN1C(=O)CSC1=S ZINC001144853407 831260869 /nfs/dbraw/zinc/26/08/69/831260869.db2.gz YEDMXMUELILUDA-VIFPVBQESA-N 1 2 317.436 -0.316 20 10 DBCDLO C[C@H]1COCC[N@H+]1CCNC(=O)CN1C(=O)CSC1=S ZINC001144853407 831260874 /nfs/dbraw/zinc/26/08/74/831260874.db2.gz YEDMXMUELILUDA-VIFPVBQESA-N 1 2 317.436 -0.316 20 10 DBCDLO COc1c(O)c(C[N@@H+]2CCO[C@@H](C(N)=O)C2)ccc1[N+](=O)[O-] ZINC000278334797 377619577 /nfs/dbraw/zinc/61/95/77/377619577.db2.gz ZREWZXHULYWCHR-SNVBAGLBSA-N 1 2 311.294 -0.005 20 10 DBCDLO COc1c(O)c(C[N@H+]2CCO[C@@H](C(N)=O)C2)ccc1[N+](=O)[O-] ZINC000278334797 377619581 /nfs/dbraw/zinc/61/95/81/377619581.db2.gz ZREWZXHULYWCHR-SNVBAGLBSA-N 1 2 311.294 -0.005 20 10 DBCDLO O=C(Cn1cnnn1)N1CC[NH+](Cc2cc(F)ccc2O)CC1 ZINC000289843150 377890292 /nfs/dbraw/zinc/89/02/92/377890292.db2.gz PLSSWCJHRVGRFE-UHFFFAOYSA-N 1 2 320.328 -0.138 20 10 DBCDLO NC(=O)C[NH+]1CC(CNC(=O)c2ccc(N=NC(N)=O)cc2)C1 ZINC001032219425 678129608 /nfs/dbraw/zinc/12/96/08/678129608.db2.gz ZFEAHILKTVXFHA-UHFFFAOYSA-N 1 2 318.337 -0.004 20 10 DBCDLO O=C1NC(=O)N2CC[N@@H+](Cc3cc4c(cc3O)OCO4)C[C@H]12 ZINC000761215793 804236425 /nfs/dbraw/zinc/23/64/25/804236425.db2.gz ISOAYDBXJJURKT-SECBINFHSA-N 1 2 305.290 -0.143 20 10 DBCDLO O=C1NC(=O)N2CC[N@H+](Cc3cc4c(cc3O)OCO4)C[C@H]12 ZINC000761215793 804236433 /nfs/dbraw/zinc/23/64/33/804236433.db2.gz ISOAYDBXJJURKT-SECBINFHSA-N 1 2 305.290 -0.143 20 10 DBCDLO CN(C)c1ccc2c(c1)OCCN2C(=O)CN1CC[NH2+]CC1=O ZINC000237150735 374415904 /nfs/dbraw/zinc/41/59/04/374415904.db2.gz HCNFUWKYFWMBKM-UHFFFAOYSA-N 1 2 318.377 -0.090 20 10 DBCDLO COc1cc(C(=O)N[C@@H]2CC[N@@H+]([C@H](C)C(N)=O)C2)cc(OC)n1 ZINC001015100628 813367941 /nfs/dbraw/zinc/36/79/41/813367941.db2.gz CPBGQHPVPOGSEK-MWLCHTKSSA-N 1 2 322.365 -0.223 20 10 DBCDLO COc1cc(C(=O)N[C@@H]2CC[N@H+]([C@H](C)C(N)=O)C2)cc(OC)n1 ZINC001015100628 813367948 /nfs/dbraw/zinc/36/79/48/813367948.db2.gz CPBGQHPVPOGSEK-MWLCHTKSSA-N 1 2 322.365 -0.223 20 10 DBCDLO COc1cc(C(=O)N[C@@H]2CC[N@H+](CC(N)=O)C2)cc(OC)n1 ZINC001015102829 813369916 /nfs/dbraw/zinc/36/99/16/813369916.db2.gz MHSIBGLNEDQDTA-SNVBAGLBSA-N 1 2 308.338 -0.612 20 10 DBCDLO COc1cc(C(=O)N[C@@H]2CC[N@@H+](CC(N)=O)C2)cc(OC)n1 ZINC001015102829 813369922 /nfs/dbraw/zinc/36/99/22/813369922.db2.gz MHSIBGLNEDQDTA-SNVBAGLBSA-N 1 2 308.338 -0.612 20 10 DBCDLO O=C(CN1C(=O)CSC1=S)N[C@@H](CO)Cc1c[nH]c[nH+]1 ZINC001144848423 831259803 /nfs/dbraw/zinc/25/98/03/831259803.db2.gz OVYCHCLMWUWXTN-MRVPVSSYSA-N 1 2 314.392 -0.710 20 10 DBCDLO O=C(CN1C(=O)CSC1=S)N[C@@H](CO)Cc1c[nH+]c[nH]1 ZINC001144848423 831259809 /nfs/dbraw/zinc/25/98/09/831259809.db2.gz OVYCHCLMWUWXTN-MRVPVSSYSA-N 1 2 314.392 -0.710 20 10 DBCDLO CC(=O)N1CC[NH+](CCNC(=O)Cc2ccc(O)c(O)c2)CC1 ZINC001541055380 1015529941 /nfs/dbraw/zinc/52/99/41/1015529941.db2.gz WZGLSENHOMMJMM-UHFFFAOYSA-N 1 2 321.377 -0.079 20 10 DBCDLO O=C(CN1CC[NH2+]CC1=O)NCc1ccc2cccnc2c1O ZINC001580549229 1020747469 /nfs/dbraw/zinc/74/74/69/1020747469.db2.gz POMGLALCVVLRBO-UHFFFAOYSA-N 1 2 314.345 -0.012 20 10 DBCDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)c1cccc(O)c1O ZINC000275091617 130291157 /nfs/dbraw/zinc/29/11/57/130291157.db2.gz GYTYNWGKQBHUTA-NSHDSACASA-N 1 2 310.350 -0.137 20 10 DBCDLO O=C1NC(=O)C2(C[NH+](Cc3ccc(N4CCOCC4)cc3)C2)N1 ZINC000897907590 672518364 /nfs/dbraw/zinc/51/83/64/672518364.db2.gz HUWLRIHEMGRXGA-UHFFFAOYSA-N 1 2 316.361 -0.083 20 10 DBCDLO C[N@@H+]1CCO[C@@H](CNC(=O)CN2C(=O)CSC2=S)C1 ZINC001144847493 831260189 /nfs/dbraw/zinc/26/01/89/831260189.db2.gz RPXTUSJJQDWFSH-QMMMGPOBSA-N 1 2 303.409 -0.707 20 10 DBCDLO C[N@H+]1CCO[C@@H](CNC(=O)CN2C(=O)CSC2=S)C1 ZINC001144847493 831260196 /nfs/dbraw/zinc/26/01/96/831260196.db2.gz RPXTUSJJQDWFSH-QMMMGPOBSA-N 1 2 303.409 -0.707 20 10 DBCDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)c1cccc(O)c1O ZINC000275091616 130291432 /nfs/dbraw/zinc/29/14/32/130291432.db2.gz GYTYNWGKQBHUTA-LLVKDONJSA-N 1 2 310.350 -0.137 20 10 DBCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(N)=O)CC2)cc1 ZINC000049512249 663793925 /nfs/dbraw/zinc/79/39/25/663793925.db2.gz IIZXWQFCLHFDBE-UHFFFAOYSA-N 1 2 306.366 -0.581 20 10 DBCDLO COc1ccc(CNC(=O)[C@@H](C)N2CC[NH2+]CC2=O)c(O)c1 ZINC000876910729 806814023 /nfs/dbraw/zinc/81/40/23/806814023.db2.gz KJZFTHZJLHOZFV-SNVBAGLBSA-N 1 2 307.350 -0.163 20 10 DBCDLO C[NH+](C)CCN1C[C@H]2C[C@@H](C1)N2C(=O)c1cc(O)[nH]c(=O)c1 ZINC001269917201 832482198 /nfs/dbraw/zinc/48/21/98/832482198.db2.gz GPTAGVWXFXTPFH-TXEJJXNPSA-N 1 2 306.366 -0.047 20 10 DBCDLO COc1c(O)c(C[N@@H+]2CCO[C@H](C(N)=O)C2)ccc1[N+](=O)[O-] ZINC000278334792 377618332 /nfs/dbraw/zinc/61/83/32/377618332.db2.gz ZREWZXHULYWCHR-JTQLQIEISA-N 1 2 311.294 -0.005 20 10 DBCDLO COc1c(O)c(C[N@H+]2CCO[C@H](C(N)=O)C2)ccc1[N+](=O)[O-] ZINC000278334792 377618343 /nfs/dbraw/zinc/61/83/43/377618343.db2.gz ZREWZXHULYWCHR-JTQLQIEISA-N 1 2 311.294 -0.005 20 10 DBCDLO C[C@@H]1COCC[N@@H+]1CCNC(=O)CN1C(=O)CSC1=S ZINC001144853405 831260600 /nfs/dbraw/zinc/26/06/00/831260600.db2.gz YEDMXMUELILUDA-SECBINFHSA-N 1 2 317.436 -0.316 20 10 DBCDLO C[C@@H]1COCC[N@H+]1CCNC(=O)CN1C(=O)CSC1=S ZINC001144853405 831260608 /nfs/dbraw/zinc/26/06/08/831260608.db2.gz YEDMXMUELILUDA-SECBINFHSA-N 1 2 317.436 -0.316 20 10 DBCDLO [NH3+][C@H](Cc1c[nH]cn1)C(=O)NCC(=O)c1ccc(O)c(O)c1 ZINC001220486755 979214066 /nfs/dbraw/zinc/21/40/66/979214066.db2.gz CZHIRQPCQQRAEQ-SNVBAGLBSA-N 1 2 304.306 -0.310 20 10 DBCDLO