smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCC[NH+]1CCN(C(=O)NC[C@@H]2C[N@H+](C)CCN2C)C[C@@H]1C ZINC000329678579 545743667 /nfs/dbraw/zinc/74/36/67/545743667.db2.gz XBESSJBODMHYMB-LSDHHAIUSA-N 2 2 327.473 -0.201 10 30 EBEELP COCC[NH+]1CCN(C(=O)NC[C@@H]2C[N@@H+](C)CCN2C)C[C@@H]1C ZINC000329678579 545743671 /nfs/dbraw/zinc/74/36/71/545743671.db2.gz XBESSJBODMHYMB-LSDHHAIUSA-N 2 2 327.473 -0.201 10 30 EBEELP COCC[N@@H+]1CCN(C(=O)NC[C@@H]2C[NH+](C)CCN2C)C[C@@H]1C ZINC000329678579 545743640 /nfs/dbraw/zinc/74/36/40/545743640.db2.gz XBESSJBODMHYMB-LSDHHAIUSA-N 2 2 327.473 -0.201 10 30 EBEELP COCC[N@H+]1CCN(C(=O)NC[C@@H]2C[NH+](C)CCN2C)C[C@@H]1C ZINC000329678579 545743661 /nfs/dbraw/zinc/74/36/61/545743661.db2.gz XBESSJBODMHYMB-LSDHHAIUSA-N 2 2 327.473 -0.201 10 30 EBEELP C[C@H](CN1CC[NH+](C)CC1)NC(=O)N1CC[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000328889502 380814451 /nfs/dbraw/zinc/81/44/51/380814451.db2.gz QWPVRUBAPNHHHF-PMPSAXMXSA-N 2 2 339.484 -0.059 10 30 EBEELP C[C@H](CN1CC[NH+](C)CC1)NC(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000328889502 380814453 /nfs/dbraw/zinc/81/44/53/380814453.db2.gz QWPVRUBAPNHHHF-PMPSAXMXSA-N 2 2 339.484 -0.059 10 30 EBEELP C[C@H](CN1CC[NH+](C)CC1)NC(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000329751265 545745782 /nfs/dbraw/zinc/74/57/82/545745782.db2.gz VOQYCILSSSLISB-HZPDHXFCSA-N 2 2 339.484 -0.057 10 30 EBEELP C#CCNC(=O)[C@H](C)[NH+]1CCN(C[C@@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000105845823 381249939 /nfs/dbraw/zinc/24/99/39/381249939.db2.gz GPGVFTISKIOJIX-DLBZAZTESA-N 2 2 336.480 -0.149 10 30 EBEELP C#CCNC(=O)[C@H](C)[NH+]1CCN(C[C@@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000105845823 381249943 /nfs/dbraw/zinc/24/99/43/381249943.db2.gz GPGVFTISKIOJIX-DLBZAZTESA-N 2 2 336.480 -0.149 10 30 EBEELP C[NH+]=C(NC[C@@H]1CCC[N@@H+]1C)N1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000262010028 649986347 /nfs/dbraw/zinc/98/63/47/649986347.db2.gz WJYSXRSNPDAVMZ-HNNXBMFYSA-N 3 2 338.500 -0.248 10 30 EBEELP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000262010028 649986349 /nfs/dbraw/zinc/98/63/49/649986349.db2.gz WJYSXRSNPDAVMZ-HNNXBMFYSA-N 3 2 338.500 -0.248 10 30 EBEELP C[C@@H]1CN(C(=O)Cn2cnc(C#N)n2)CC[N@@H+]1C1CC[NH+](C)CC1 ZINC000329173846 155211279 /nfs/dbraw/zinc/21/12/79/155211279.db2.gz ASVKOODDSPPFEF-CYBMUJFWSA-N 2 2 331.424 -0.223 10 30 EBEELP C[C@@H]1CN(C(=O)Cn2cnc(C#N)n2)CC[N@H+]1C1CC[NH+](C)CC1 ZINC000329173846 155211281 /nfs/dbraw/zinc/21/12/81/155211281.db2.gz ASVKOODDSPPFEF-CYBMUJFWSA-N 2 2 331.424 -0.223 10 30 EBEELP C#CCNC(=O)[C@H](C)[NH+]1CCN(C[C@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000105845828 381249050 /nfs/dbraw/zinc/24/90/50/381249050.db2.gz GPGVFTISKIOJIX-IRXDYDNUSA-N 2 2 336.480 -0.149 10 30 EBEELP C#CCNC(=O)[C@H](C)[NH+]1CCN(C[C@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000105845828 381249055 /nfs/dbraw/zinc/24/90/55/381249055.db2.gz GPGVFTISKIOJIX-IRXDYDNUSA-N 2 2 336.480 -0.149 10 30 EBEELP C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000261980733 649985936 /nfs/dbraw/zinc/98/59/36/649985936.db2.gz OVLLSTCLYZUEIV-GJZGRUSLSA-N 2 2 339.484 -0.181 10 30 EBEELP C[C@H](CN1CC[NH+](C)CC1)NC(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000329751264 545746393 /nfs/dbraw/zinc/74/63/93/545746393.db2.gz VOQYCILSSSLISB-CVEARBPZSA-N 2 2 339.484 -0.057 10 30 EBEELP C[C@H](CN1CC[NH+](C)CC1)NC(=O)N1CC[C@@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000328889501 380813434 /nfs/dbraw/zinc/81/34/34/380813434.db2.gz QWPVRUBAPNHHHF-OAGGEKHMSA-N 2 2 339.484 -0.059 10 30 EBEELP C[C@H](CN1CC[NH+](C)CC1)NC(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000328889501 380813443 /nfs/dbraw/zinc/81/34/43/380813443.db2.gz QWPVRUBAPNHHHF-OAGGEKHMSA-N 2 2 339.484 -0.059 10 30 EBEELP CNC(=O)[C@H]1C[N@H+](CC(=O)N2CC[NH+](C)CC2)C[C@@H]1c1cnn(C)c1 ZINC000329148378 381585381 /nfs/dbraw/zinc/58/53/81/381585381.db2.gz YHSSCKDTXBGJKX-CABCVRRESA-N 2 2 348.451 -0.204 10 30 EBEELP CNC(=O)[C@H]1C[N@@H+](CC(=O)N2CC[NH+](C)CC2)C[C@@H]1c1cnn(C)c1 ZINC000329148378 381585384 /nfs/dbraw/zinc/58/53/84/381585384.db2.gz YHSSCKDTXBGJKX-CABCVRRESA-N 2 2 348.451 -0.204 10 30 EBEELP C[NH+]=C(NC[C@@H]1C[N@H+](C)CCO1)N1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000179074242 649979553 /nfs/dbraw/zinc/97/95/53/649979553.db2.gz DODBDNRJLLYMBW-JKSUJKDBSA-N 3 2 339.484 -0.454 10 30 EBEELP C[NH+]=C(NC[C@@H]1C[N@@H+](C)CCO1)N1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000179074242 649979556 /nfs/dbraw/zinc/97/95/56/649979556.db2.gz DODBDNRJLLYMBW-JKSUJKDBSA-N 3 2 339.484 -0.454 10 30 EBEELP CNC(=O)CC1CCN(C(NC[C@@H]2C[N@H+](C)CCO2)=[NH+]C)CC1 ZINC000153030213 649975800 /nfs/dbraw/zinc/97/58/00/649975800.db2.gz UVGHQTSQIZKSQO-CQSZACIVSA-N 2 2 325.457 -0.260 10 30 EBEELP CNC(=O)CC1CCN(C(NC[C@@H]2C[N@@H+](C)CCO2)=[NH+]C)CC1 ZINC000153030213 649975807 /nfs/dbraw/zinc/97/58/07/649975807.db2.gz UVGHQTSQIZKSQO-CQSZACIVSA-N 2 2 325.457 -0.260 10 30 EBEELP C#CCNC(=O)[C@@H](C)[NH+]1CCN(C[C@@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000247072399 381607817 /nfs/dbraw/zinc/60/78/17/381607817.db2.gz GPGVFTISKIOJIX-IAGOWNOFSA-N 2 2 336.480 -0.149 10 30 EBEELP C#CCNC(=O)[C@@H](C)[NH+]1CCN(C[C@@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000247072399 381607827 /nfs/dbraw/zinc/60/78/27/381607827.db2.gz GPGVFTISKIOJIX-IAGOWNOFSA-N 2 2 336.480 -0.149 10 30 EBEELP CN1CC[N@H+](C)C[C@H]1CNC(=O)N1CC[C@@H]2OCC[NH+](C)[C@H]2C1 ZINC000328891462 380814213 /nfs/dbraw/zinc/81/42/13/380814213.db2.gz SINBNMZMZPWYOI-ILXRZTDVSA-N 2 2 325.457 -0.449 10 30 EBEELP CN1CC[N@@H+](C)C[C@H]1CNC(=O)N1CC[C@@H]2OCC[NH+](C)[C@H]2C1 ZINC000328891462 380814215 /nfs/dbraw/zinc/81/42/15/380814215.db2.gz SINBNMZMZPWYOI-ILXRZTDVSA-N 2 2 325.457 -0.449 10 30 EBEELP CN1CC[NH+](C)C[C@H]1CNC(=O)N1CC[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000328891462 380814220 /nfs/dbraw/zinc/81/42/20/380814220.db2.gz SINBNMZMZPWYOI-ILXRZTDVSA-N 2 2 325.457 -0.449 10 30 EBEELP CN1CC[NH+](C)C[C@H]1CNC(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000328891462 380814225 /nfs/dbraw/zinc/81/42/25/380814225.db2.gz SINBNMZMZPWYOI-ILXRZTDVSA-N 2 2 325.457 -0.449 10 30 EBEELP C[C@H]1CN(C(=O)Cn2cnc(C#N)n2)CC[N@@H+]1C1CC[NH+](C)CC1 ZINC000329173847 155210337 /nfs/dbraw/zinc/21/03/37/155210337.db2.gz ASVKOODDSPPFEF-ZDUSSCGKSA-N 2 2 331.424 -0.223 10 30 EBEELP C[C@H]1CN(C(=O)Cn2cnc(C#N)n2)CC[N@H+]1C1CC[NH+](C)CC1 ZINC000329173847 155210340 /nfs/dbraw/zinc/21/03/40/155210340.db2.gz ASVKOODDSPPFEF-ZDUSSCGKSA-N 2 2 331.424 -0.223 10 30 EBEELP C[NH+]=C(NC[C@@H]1C[N@H+](C)CCO1)N1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000245631272 719409213 /nfs/dbraw/zinc/40/92/13/719409213.db2.gz DODBDNRJLLYMBW-HZPDHXFCSA-N 3 2 339.484 -0.454 10 30 EBEELP C[NH+]=C(NC[C@@H]1C[N@@H+](C)CCO1)N1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000245631272 719409219 /nfs/dbraw/zinc/40/92/19/719409219.db2.gz DODBDNRJLLYMBW-HZPDHXFCSA-N 3 2 339.484 -0.454 10 30 EBEELP CNC(=O)C[NH+]1CCC(NC(=O)NC[C@@H]2C[N@H+](C)CCO2)CC1 ZINC000329115988 545864097 /nfs/dbraw/zinc/86/40/97/545864097.db2.gz SZWXJXQFSRDEBI-CYBMUJFWSA-N 2 2 327.429 -0.129 10 30 EBEELP CNC(=O)C[NH+]1CCC(NC(=O)NC[C@@H]2C[N@@H+](C)CCO2)CC1 ZINC000329115988 545864103 /nfs/dbraw/zinc/86/41/03/545864103.db2.gz SZWXJXQFSRDEBI-CYBMUJFWSA-N 2 2 327.429 -0.129 10 30 EBEELP C#CCNC(=O)[C@@H](C)[NH+]1CCN(C[C@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000247072420 381607151 /nfs/dbraw/zinc/60/71/51/381607151.db2.gz GPGVFTISKIOJIX-SJORKVTESA-N 2 2 336.480 -0.149 10 30 EBEELP C#CCNC(=O)[C@@H](C)[NH+]1CCN(C[C@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000247072420 381607162 /nfs/dbraw/zinc/60/71/62/381607162.db2.gz GPGVFTISKIOJIX-SJORKVTESA-N 2 2 336.480 -0.149 10 30 EBEELP CN(C)C(=O)C[NH+]1CCC(NC(=O)NC[C@@H]2C[N@H+](C)CCO2)CC1 ZINC000329301043 381593948 /nfs/dbraw/zinc/59/39/48/381593948.db2.gz VPXXUHMERAWAHZ-CQSZACIVSA-N 2 2 341.456 -0.627 10 30 EBEELP CN(C)C(=O)C[NH+]1CCC(NC(=O)NC[C@@H]2C[N@@H+](C)CCO2)CC1 ZINC000329301043 381593956 /nfs/dbraw/zinc/59/39/56/381593956.db2.gz VPXXUHMERAWAHZ-CQSZACIVSA-N 2 2 341.456 -0.627 10 30 EBEELP CN(C)C(=O)C[NH+]1CCC(NC(=O)NC[C@H]2C[N@H+](C)CCO2)CC1 ZINC000329301042 381592548 /nfs/dbraw/zinc/59/25/48/381592548.db2.gz VPXXUHMERAWAHZ-AWEZNQCLSA-N 2 2 341.456 -0.627 10 30 EBEELP CN(C)C(=O)C[NH+]1CCC(NC(=O)NC[C@H]2C[N@@H+](C)CCO2)CC1 ZINC000329301042 381592560 /nfs/dbraw/zinc/59/25/60/381592560.db2.gz VPXXUHMERAWAHZ-AWEZNQCLSA-N 2 2 341.456 -0.627 10 30 EBEELP C[NH+]=C(NC[C@@H]1C[N@H+](C)CCO1)N1CCO[C@@H](c2cnn(C)c2)C1 ZINC000261653927 649984878 /nfs/dbraw/zinc/98/48/78/649984878.db2.gz AGGBHKUXIGBJDV-HUUCEWRRSA-N 2 2 336.440 -0.301 10 30 EBEELP C[NH+]=C(NC[C@@H]1C[N@@H+](C)CCO1)N1CCO[C@@H](c2cnn(C)c2)C1 ZINC000261653927 649984879 /nfs/dbraw/zinc/98/48/79/649984879.db2.gz AGGBHKUXIGBJDV-HUUCEWRRSA-N 2 2 336.440 -0.301 10 30 EBEELP CN1CC[N@H+](C)C[C@H]1CNC(=O)N1CC[C@@H]2OCC[NH+](C)[C@@H]2C1 ZINC000328891463 380816290 /nfs/dbraw/zinc/81/62/90/380816290.db2.gz SINBNMZMZPWYOI-KFWWJZLASA-N 2 2 325.457 -0.449 10 30 EBEELP CN1CC[N@@H+](C)C[C@H]1CNC(=O)N1CC[C@@H]2OCC[NH+](C)[C@@H]2C1 ZINC000328891463 380816293 /nfs/dbraw/zinc/81/62/93/380816293.db2.gz SINBNMZMZPWYOI-KFWWJZLASA-N 2 2 325.457 -0.449 10 30 EBEELP CN1CC[NH+](C)C[C@H]1CNC(=O)N1CC[C@@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000328891463 380816295 /nfs/dbraw/zinc/81/62/95/380816295.db2.gz SINBNMZMZPWYOI-KFWWJZLASA-N 2 2 325.457 -0.449 10 30 EBEELP CN1CC[NH+](C)C[C@H]1CNC(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000328891463 380816298 /nfs/dbraw/zinc/81/62/98/380816298.db2.gz SINBNMZMZPWYOI-KFWWJZLASA-N 2 2 325.457 -0.449 10 30 EBEELP COCC[N@@H+]1CCN(C(=O)NC[C@@H]2C[NH+](C)CCN2C)C[C@H]1C ZINC000329678577 545743804 /nfs/dbraw/zinc/74/38/04/545743804.db2.gz XBESSJBODMHYMB-HUUCEWRRSA-N 2 2 327.473 -0.201 10 30 EBEELP COCC[N@H+]1CCN(C(=O)NC[C@@H]2C[NH+](C)CCN2C)C[C@H]1C ZINC000329678577 545743808 /nfs/dbraw/zinc/74/38/08/545743808.db2.gz XBESSJBODMHYMB-HUUCEWRRSA-N 2 2 327.473 -0.201 10 30 EBEELP COCC[NH+]1CCN(C(=O)NC[C@@H]2C[N@H+](C)CCN2C)C[C@H]1C ZINC000329678577 545743813 /nfs/dbraw/zinc/74/38/13/545743813.db2.gz XBESSJBODMHYMB-HUUCEWRRSA-N 2 2 327.473 -0.201 10 30 EBEELP COCC[NH+]1CCN(C(=O)NC[C@@H]2C[N@@H+](C)CCN2C)C[C@H]1C ZINC000329678577 545743818 /nfs/dbraw/zinc/74/38/18/545743818.db2.gz XBESSJBODMHYMB-HUUCEWRRSA-N 2 2 327.473 -0.201 10 30 EBEELP C[NH+]=C(NC[C@H]1CCC[N@@H+]1C)N1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000262010030 649986065 /nfs/dbraw/zinc/98/60/65/649986065.db2.gz WJYSXRSNPDAVMZ-OAHLLOKOSA-N 3 2 338.500 -0.248 10 30 EBEELP C[NH+]=C(NC[C@H]1CCC[N@H+]1C)N1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000262010030 649986068 /nfs/dbraw/zinc/98/60/68/649986068.db2.gz WJYSXRSNPDAVMZ-OAHLLOKOSA-N 3 2 338.500 -0.248 10 30 EBEELP C[NH+]=C(NC[C@@H]1CCC[C@H]1O)N1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000261980740 649986245 /nfs/dbraw/zinc/98/62/45/649986245.db2.gz OVLLSTCLYZUEIV-LSDHHAIUSA-N 2 2 339.484 -0.181 10 30 EBEELP CNC(=O)CC1CCN(C(NC[C@H]2C[N@H+](C)CCO2)=[NH+]C)CC1 ZINC000153030319 649976310 /nfs/dbraw/zinc/97/63/10/649976310.db2.gz UVGHQTSQIZKSQO-AWEZNQCLSA-N 2 2 325.457 -0.260 10 30 EBEELP CNC(=O)CC1CCN(C(NC[C@H]2C[N@@H+](C)CCO2)=[NH+]C)CC1 ZINC000153030319 649976311 /nfs/dbraw/zinc/97/63/11/649976311.db2.gz UVGHQTSQIZKSQO-AWEZNQCLSA-N 2 2 325.457 -0.260 10 30 EBEELP