smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[N@H+]1CCC[C@@H]1CO)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826410703 607922864 /nfs/dbraw/zinc/92/28/64/607922864.db2.gz WBBZXMBYQDTRKI-GFCCVEGCSA-N 1 1 345.363 -0.916 20 50 EBGDMO O=C(C[N@@H+]1CCC[C@@H]1CO)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826410703 607922865 /nfs/dbraw/zinc/92/28/65/607922865.db2.gz WBBZXMBYQDTRKI-GFCCVEGCSA-N 1 1 345.363 -0.916 20 50 EBGDMO CC[N@H+](CCCO)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825419195 607923475 /nfs/dbraw/zinc/92/34/75/607923475.db2.gz KLXCUQOYNFWYIA-UHFFFAOYSA-N 1 1 347.379 -0.668 20 50 EBGDMO CC[N@@H+](CCCO)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825419195 607923476 /nfs/dbraw/zinc/92/34/76/607923476.db2.gz KLXCUQOYNFWYIA-UHFFFAOYSA-N 1 1 347.379 -0.668 20 50 EBGDMO Cc1[nH+]ccn1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826330643 609181170 /nfs/dbraw/zinc/18/11/70/609181170.db2.gz CAEYHVJHLFBYCO-UHFFFAOYSA-N 1 1 326.320 -0.167 20 50 EBGDMO O=C(NNc1cccc(-c2nn[nH]n2)c1)[C@@H]1C[N@H+]2CCN1CCC2 ZINC000826448123 608200719 /nfs/dbraw/zinc/20/07/19/608200719.db2.gz JFAYVKCKSYPWOO-ZDUSSCGKSA-N 1 1 328.380 -0.300 20 50 EBGDMO CN1CC[N@@H+](C)C[C@@H]1CNC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000736865543 944903203 /nfs/dbraw/zinc/90/32/03/944903203.db2.gz ZEHLOTWOWNAPOG-ZDUSSCGKSA-N 1 1 345.411 -0.261 20 50 EBGDMO C[C@@H](C(=O)NNC(=O)COc1ccc(-c2nn[nH]n2)cc1)[NH+](C)C ZINC000821994717 945914947 /nfs/dbraw/zinc/91/49/47/945914947.db2.gz GGAGVXQTTSCFEV-VIFPVBQESA-N 1 1 333.352 -0.657 20 50 EBGDMO C[C@H](C(=O)NNc1cccc(-c2nn[nH]n2)c1)N1CC[NH+](C)CC1 ZINC000824039563 607716278 /nfs/dbraw/zinc/71/62/78/607716278.db2.gz FNIBUEZXHKEAQE-LLVKDONJSA-N 1 1 330.396 -0.054 20 50 EBGDMO CC[N@H+](CCCO)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000825419664 608159913 /nfs/dbraw/zinc/15/99/13/608159913.db2.gz QVPMGQLAMQFBJE-UHFFFAOYSA-N 1 1 347.379 -0.668 20 50 EBGDMO CC[N@@H+](CCCO)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000825419664 608159915 /nfs/dbraw/zinc/15/99/15/608159915.db2.gz QVPMGQLAMQFBJE-UHFFFAOYSA-N 1 1 347.379 -0.668 20 50 EBGDMO O=C(NNc1ccc(-c2nn[nH]n2)cc1)[C@H]1C[N@H+]2CCN1CCC2 ZINC000826446442 608200656 /nfs/dbraw/zinc/20/06/56/608200656.db2.gz LWPHHMMOOHDLSX-CYBMUJFWSA-N 1 1 328.380 -0.300 20 50 EBGDMO CC[N@@H+]1CCO[C@H](C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000821275932 945661506 /nfs/dbraw/zinc/66/15/06/945661506.db2.gz FRBYNBYDWIMHMU-LBPRGKRZSA-N 1 1 345.363 -0.652 20 50 EBGDMO CC[N@H+]1CCO[C@H](C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000821275932 945661511 /nfs/dbraw/zinc/66/15/11/945661511.db2.gz FRBYNBYDWIMHMU-LBPRGKRZSA-N 1 1 345.363 -0.652 20 50 EBGDMO C[C@]1(O)CC[N@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000820629271 945502063 /nfs/dbraw/zinc/50/20/63/945502063.db2.gz VTUONWPOKNTGOG-HNNXBMFYSA-N 1 1 345.363 -0.916 20 50 EBGDMO C[C@]1(O)CC[N@@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000820629271 945502071 /nfs/dbraw/zinc/50/20/71/945502071.db2.gz VTUONWPOKNTGOG-HNNXBMFYSA-N 1 1 345.363 -0.916 20 50 EBGDMO C[N@@H+](CCNC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)C1CC1 ZINC000736801452 944893551 /nfs/dbraw/zinc/89/35/51/944893551.db2.gz VPTQHNDCEGVOAD-UHFFFAOYSA-N 1 1 344.379 -0.095 20 50 EBGDMO C[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)CC(C)(C)O ZINC000821593647 945729765 /nfs/dbraw/zinc/72/97/65/945729765.db2.gz CVWAUAQKCMCRIH-UHFFFAOYSA-N 1 1 347.379 -0.670 20 50 EBGDMO C[N@@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)CC(C)(C)O ZINC000821593647 945729775 /nfs/dbraw/zinc/72/97/75/945729775.db2.gz CVWAUAQKCMCRIH-UHFFFAOYSA-N 1 1 347.379 -0.670 20 50 EBGDMO C[C@H](C(=O)NNc1ccc(-c2nn[nH]n2)cc1)N1CC[NH+](C)CC1 ZINC000824040663 607342670 /nfs/dbraw/zinc/34/26/70/607342670.db2.gz SJYPBJGVSQDPIK-LLVKDONJSA-N 1 1 330.396 -0.054 20 50 EBGDMO CCC[N@@H+](C)CC(=O)NNC(=O)COc1ccc(-c2nn[nH]n2)cc1 ZINC000736472870 944830379 /nfs/dbraw/zinc/83/03/79/944830379.db2.gz VFAYVBJJAWNCED-UHFFFAOYSA-N 1 1 347.379 -0.265 20 50 EBGDMO C[C@H](O)CC[N@H+](C)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000820474060 945460301 /nfs/dbraw/zinc/46/03/01/945460301.db2.gz PSLRBEAXGJHITM-JTQLQIEISA-N 1 1 347.379 -0.670 20 50 EBGDMO C[C@H](O)CC[N@@H+](C)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000820474060 945460304 /nfs/dbraw/zinc/46/03/04/945460304.db2.gz PSLRBEAXGJHITM-JTQLQIEISA-N 1 1 347.379 -0.670 20 50 EBGDMO CC[N@@H+]1CCO[C@H](C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000821277116 945665082 /nfs/dbraw/zinc/66/50/82/945665082.db2.gz QCDKPJKRZAZZRH-LBPRGKRZSA-N 1 1 345.363 -0.652 20 50 EBGDMO CC[N@H+]1CCO[C@H](C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000821277116 945665088 /nfs/dbraw/zinc/66/50/88/945665088.db2.gz QCDKPJKRZAZZRH-LBPRGKRZSA-N 1 1 345.363 -0.652 20 50 EBGDMO C[NH+](C)CC(=O)NNC(=O)C(C)(C)Oc1ccc(-c2nn[nH]n2)cc1 ZINC000821583279 945725230 /nfs/dbraw/zinc/72/52/30/945725230.db2.gz OSJWGQRJGCAJTP-UHFFFAOYSA-N 1 1 347.379 -0.267 20 50 EBGDMO COCCC[N@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000821686911 945812229 /nfs/dbraw/zinc/81/22/29/945812229.db2.gz FFYRDINASDJMFU-UHFFFAOYSA-N 1 1 347.379 -0.404 20 50 EBGDMO COCCC[N@@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000821686911 945812241 /nfs/dbraw/zinc/81/22/41/945812241.db2.gz FFYRDINASDJMFU-UHFFFAOYSA-N 1 1 347.379 -0.404 20 50 EBGDMO C[C@H]1CC[N@@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000820722726 945537793 /nfs/dbraw/zinc/53/77/93/945537793.db2.gz MTNJVHGBAJCIHS-JTQLQIEISA-N 1 1 329.364 -0.031 20 50 EBGDMO COCCC[N@H+](C)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000821686854 945814733 /nfs/dbraw/zinc/81/47/33/945814733.db2.gz BZKMGHDYDNXRHE-UHFFFAOYSA-N 1 1 347.379 -0.404 20 50 EBGDMO COCCC[N@@H+](C)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000821686854 945814744 /nfs/dbraw/zinc/81/47/44/945814744.db2.gz BZKMGHDYDNXRHE-UHFFFAOYSA-N 1 1 347.379 -0.404 20 50 EBGDMO O=C(NNc1ccc(-c2nn[nH]n2)cc1)[C@@H]1C[N@H+]2CCN1CCC2 ZINC000826446443 608200405 /nfs/dbraw/zinc/20/04/05/608200405.db2.gz LWPHHMMOOHDLSX-ZDUSSCGKSA-N 1 1 328.380 -0.300 20 50 EBGDMO C[C@@H](Oc1ccccc1-c1nn[nH]n1)C(=O)NNC(=O)C[NH+](C)C ZINC000736182466 944755758 /nfs/dbraw/zinc/75/57/58/944755758.db2.gz FXJJVNAOKKBZJK-SECBINFHSA-N 1 1 333.352 -0.657 20 50 EBGDMO C[C@@H](O)CC[N@H+](C)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000820474062 945460718 /nfs/dbraw/zinc/46/07/18/945460718.db2.gz PSLRBEAXGJHITM-SNVBAGLBSA-N 1 1 347.379 -0.670 20 50 EBGDMO C[C@@H](O)CC[N@@H+](C)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000820474062 945460725 /nfs/dbraw/zinc/46/07/25/945460725.db2.gz PSLRBEAXGJHITM-SNVBAGLBSA-N 1 1 347.379 -0.670 20 50 EBGDMO C[C@H]1CC[N@@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000820723223 945537210 /nfs/dbraw/zinc/53/72/10/945537210.db2.gz XSOKKSGAVURCTB-JTQLQIEISA-N 1 1 329.364 -0.031 20 50 EBGDMO C[C@H]1C[C@@H](O)C[N@@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824899562 608043711 /nfs/dbraw/zinc/04/37/11/608043711.db2.gz LGBRBQOBDSGIBD-JOYOIKCWSA-N 1 1 345.363 -0.917 20 50 EBGDMO C[C@H]1C[C@@H](O)C[N@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824899562 608043712 /nfs/dbraw/zinc/04/37/12/608043712.db2.gz LGBRBQOBDSGIBD-JOYOIKCWSA-N 1 1 345.363 -0.917 20 50 EBGDMO CC(C)[N@H+](CCO)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000820115874 945353567 /nfs/dbraw/zinc/35/35/67/945353567.db2.gz ALPBPJMHDGJGQR-UHFFFAOYSA-N 1 1 347.379 -0.670 20 50 EBGDMO CC(C)[N@@H+](CCO)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000820115874 945353577 /nfs/dbraw/zinc/35/35/77/945353577.db2.gz ALPBPJMHDGJGQR-UHFFFAOYSA-N 1 1 347.379 -0.670 20 50 EBGDMO C[N@H+]1CCC[C@H]1CNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736860838 944900348 /nfs/dbraw/zinc/90/03/48/944900348.db2.gz XIGLDNJTVBFLCX-LBPRGKRZSA-N 1 1 344.379 -0.095 20 50 EBGDMO C[C@@H](C(=O)NNc1cccc(-c2nn[nH]n2)c1)N1CC[NH+](C)CC1 ZINC000824039565 607716463 /nfs/dbraw/zinc/71/64/63/607716463.db2.gz FNIBUEZXHKEAQE-NSHDSACASA-N 1 1 330.396 -0.054 20 50 EBGDMO CC[N@@H+]1CCO[C@@H](C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000821277115 945663637 /nfs/dbraw/zinc/66/36/37/945663637.db2.gz QCDKPJKRZAZZRH-GFCCVEGCSA-N 1 1 345.363 -0.652 20 50 EBGDMO CC[N@H+]1CCO[C@@H](C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000821277115 945663644 /nfs/dbraw/zinc/66/36/44/945663644.db2.gz QCDKPJKRZAZZRH-GFCCVEGCSA-N 1 1 345.363 -0.652 20 50 EBGDMO C[C@@H]1CC[N@@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000820722727 945536182 /nfs/dbraw/zinc/53/61/82/945536182.db2.gz MTNJVHGBAJCIHS-SNVBAGLBSA-N 1 1 329.364 -0.031 20 50 EBGDMO C[C@@H](O)CC[N@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000820475136 945460656 /nfs/dbraw/zinc/46/06/56/945460656.db2.gz YKBWMHIQSAMHIV-SNVBAGLBSA-N 1 1 347.379 -0.670 20 50 EBGDMO C[C@@H](O)CC[N@@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000820475136 945460667 /nfs/dbraw/zinc/46/06/67/945460667.db2.gz YKBWMHIQSAMHIV-SNVBAGLBSA-N 1 1 347.379 -0.670 20 50 EBGDMO C[N@H+](CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)CC(C)(C)O ZINC000821593830 945731632 /nfs/dbraw/zinc/73/16/32/945731632.db2.gz MAJGXMJMFIGEBR-UHFFFAOYSA-N 1 1 347.379 -0.670 20 50 EBGDMO C[N@@H+](CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)CC(C)(C)O ZINC000821593830 945731639 /nfs/dbraw/zinc/73/16/39/945731639.db2.gz MAJGXMJMFIGEBR-UHFFFAOYSA-N 1 1 347.379 -0.670 20 50 EBGDMO C[C@@H]1C[C@H](O)C[N@@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824899563 608043978 /nfs/dbraw/zinc/04/39/78/608043978.db2.gz LGBRBQOBDSGIBD-SKDRFNHKSA-N 1 1 345.363 -0.917 20 50 EBGDMO C[C@@H]1C[C@H](O)C[N@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824899563 608043979 /nfs/dbraw/zinc/04/39/79/608043979.db2.gz LGBRBQOBDSGIBD-SKDRFNHKSA-N 1 1 345.363 -0.917 20 50 EBGDMO O=C(NNc1cccc(-c2nn[nH]n2)c1)[C@H]1C[N@H+]2CCN1CCC2 ZINC000826448122 608200579 /nfs/dbraw/zinc/20/05/79/608200579.db2.gz JFAYVKCKSYPWOO-CYBMUJFWSA-N 1 1 328.380 -0.300 20 50 EBGDMO C[C@@H]1CC[N@@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000820723224 945537740 /nfs/dbraw/zinc/53/77/40/945537740.db2.gz XSOKKSGAVURCTB-SNVBAGLBSA-N 1 1 329.364 -0.031 20 50 EBGDMO C[C@H](Oc1ccccc1-c1nn[nH]n1)C(=O)NNC(=O)C[NH+](C)C ZINC000736182468 944755052 /nfs/dbraw/zinc/75/50/52/944755052.db2.gz FXJJVNAOKKBZJK-VIFPVBQESA-N 1 1 333.352 -0.657 20 50 EBGDMO C[N@@H+](CCNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CC1 ZINC000736799655 944893198 /nfs/dbraw/zinc/89/31/98/944893198.db2.gz CCPSVUKFVCABMM-UHFFFAOYSA-N 1 1 344.379 -0.095 20 50 EBGDMO C[C@@]1(O)CC[N@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000820629273 945500563 /nfs/dbraw/zinc/50/05/63/945500563.db2.gz VTUONWPOKNTGOG-OAHLLOKOSA-N 1 1 345.363 -0.916 20 50 EBGDMO C[C@@]1(O)CC[N@@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000820629273 945500572 /nfs/dbraw/zinc/50/05/72/945500572.db2.gz VTUONWPOKNTGOG-OAHLLOKOSA-N 1 1 345.363 -0.916 20 50 EBGDMO C[C@@]1(O)CC[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000820628717 945502097 /nfs/dbraw/zinc/50/20/97/945502097.db2.gz LYWXYKBEUNQGRH-OAHLLOKOSA-N 1 1 345.363 -0.916 20 50 EBGDMO C[C@@]1(O)CC[N@@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000820628717 945502101 /nfs/dbraw/zinc/50/21/01/945502101.db2.gz LYWXYKBEUNQGRH-OAHLLOKOSA-N 1 1 345.363 -0.916 20 50 EBGDMO C[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)CC1CC1 ZINC000821593863 945731532 /nfs/dbraw/zinc/73/15/32/945731532.db2.gz NITBEWMIEWEWAX-UHFFFAOYSA-N 1 1 329.364 -0.031 20 50 EBGDMO C[N@H+]1CCC[C@@H](NC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000736858842 944901943 /nfs/dbraw/zinc/90/19/43/944901943.db2.gz VDKGKASGGILEHQ-GFCCVEGCSA-N 1 1 344.379 -0.095 20 50 EBGDMO CCC[N@H+](CCO)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825313557 607921564 /nfs/dbraw/zinc/92/15/64/607921564.db2.gz JVERJIZYEKVEQE-UHFFFAOYSA-N 1 1 347.379 -0.668 20 50 EBGDMO CCC[N@@H+](CCO)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825313557 607921565 /nfs/dbraw/zinc/92/15/65/607921565.db2.gz JVERJIZYEKVEQE-UHFFFAOYSA-N 1 1 347.379 -0.668 20 50 EBGDMO C[C@@H]1C[C@@H](O)C[N@@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824899560 608043830 /nfs/dbraw/zinc/04/38/30/608043830.db2.gz LGBRBQOBDSGIBD-BXKDBHETSA-N 1 1 345.363 -0.917 20 50 EBGDMO C[C@@H]1C[C@@H](O)C[N@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824899560 608043831 /nfs/dbraw/zinc/04/38/31/608043831.db2.gz LGBRBQOBDSGIBD-BXKDBHETSA-N 1 1 345.363 -0.917 20 50 EBGDMO C[C@H](Oc1ccc(-c2nn[nH]n2)cc1)C(=O)NNC(=O)C[NH+](C)C ZINC000736170010 944753012 /nfs/dbraw/zinc/75/30/12/944753012.db2.gz QNAOTZHDLXXZHN-VIFPVBQESA-N 1 1 333.352 -0.657 20 50 EBGDMO C[N@H+](CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)CC1CC1 ZINC000821593595 945729610 /nfs/dbraw/zinc/72/96/10/945729610.db2.gz AMXPXYGQJCQQNX-UHFFFAOYSA-N 1 1 329.364 -0.031 20 50 EBGDMO Cc1[nH+]ccn1CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826330733 609181125 /nfs/dbraw/zinc/18/11/25/609181125.db2.gz GKEQSSZWBGNBAD-UHFFFAOYSA-N 1 1 326.320 -0.167 20 50 EBGDMO C[C@@H](C(=O)NNc1ccc(-c2nn[nH]n2)cc1)N1CC[NH+](C)CC1 ZINC000824040664 607342412 /nfs/dbraw/zinc/34/24/12/607342412.db2.gz SJYPBJGVSQDPIK-NSHDSACASA-N 1 1 330.396 -0.054 20 50 EBGDMO C[C@H]1C[C@H](O)C[N@@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824899561 608043819 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