smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCCNC(=S)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736768174 944886723 /nfs/dbraw/zinc/88/67/23/944886723.db2.gz XEGBROYEHYSMAL-UHFFFAOYSA-N 1 0 348.436 -0.073 20 50 EBGDRO C[NH+](C)CCNC(=S)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736768687 944887060 /nfs/dbraw/zinc/88/70/60/944887060.db2.gz HSXKVPBVRPKSMV-UHFFFAOYSA-N 1 0 334.409 -0.463 20 50 EBGDRO O=C(NNc1cccc(-c2nn[nH]n2)c1)[C@@H]1C[N@@H+]2CCN1CCC2 ZINC000826448123 608200718 /nfs/dbraw/zinc/20/07/18/608200718.db2.gz JFAYVKCKSYPWOO-ZDUSSCGKSA-N 1 0 328.380 -0.300 20 50 EBGDRO C[NH+](C)CCSCC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736771783 944889477 /nfs/dbraw/zinc/88/94/77/944889477.db2.gz RUJCJHTWMGKNDT-UHFFFAOYSA-N 1 0 349.420 -0.078 20 50 EBGDRO CN1CC[N@H+](C)C[C@@H]1CNC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000736865543 944903194 /nfs/dbraw/zinc/90/31/94/944903194.db2.gz ZEHLOTWOWNAPOG-ZDUSSCGKSA-N 1 0 345.411 -0.261 20 50 EBGDRO O=C(NNc1ccc(-c2nn[nH]n2)cc1)[C@H]1C[N@@H+]2CCN1CCC2 ZINC000826446442 608200654 /nfs/dbraw/zinc/20/06/54/608200654.db2.gz LWPHHMMOOHDLSX-CYBMUJFWSA-N 1 0 328.380 -0.300 20 50 EBGDRO C[NH+]1CCC(C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC1 ZINC000821622307 945751637 /nfs/dbraw/zinc/75/16/37/945751637.db2.gz YSANTEIEOSEUKA-UHFFFAOYSA-N 1 0 329.364 -0.031 20 50 EBGDRO O=C(NNc1cccc(-c2nn[nH]n2)c1)NC1CC[NH+](CCO)CC1 ZINC000738137029 945239703 /nfs/dbraw/zinc/23/97/03/945239703.db2.gz LTGUDHWXKOISPX-UHFFFAOYSA-N 1 0 346.395 -0.051 20 50 EBGDRO C[N@H+](CCNC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)C1CC1 ZINC000736801452 944893541 /nfs/dbraw/zinc/89/35/41/944893541.db2.gz VPTQHNDCEGVOAD-UHFFFAOYSA-N 1 0 344.379 -0.095 20 50 EBGDRO CCC[N@H+](C)CC(=O)NNC(=O)COc1ccc(-c2nn[nH]n2)cc1 ZINC000736472870 944830371 /nfs/dbraw/zinc/83/03/71/944830371.db2.gz VFAYVBJJAWNCED-UHFFFAOYSA-N 1 0 347.379 -0.265 20 50 EBGDRO C[NH+](C)CCCNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736766576 944886823 /nfs/dbraw/zinc/88/68/23/944886823.db2.gz CIYDUXMZERLKNE-UHFFFAOYSA-N 1 0 332.368 -0.238 20 50 EBGDRO C[C@H]1CC[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000820722726 945537782 /nfs/dbraw/zinc/53/77/82/945537782.db2.gz MTNJVHGBAJCIHS-JTQLQIEISA-N 1 0 329.364 -0.031 20 50 EBGDRO O=C(NNc1ccc(-c2nn[nH]n2)cc1)[C@@H]1C[N@@H+]2CCN1CCC2 ZINC000826446443 608200403 /nfs/dbraw/zinc/20/04/03/608200403.db2.gz LWPHHMMOOHDLSX-ZDUSSCGKSA-N 1 0 328.380 -0.300 20 50 EBGDRO C[C@H]1CC[N@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000820723223 945537206 /nfs/dbraw/zinc/53/72/06/945537206.db2.gz XSOKKSGAVURCTB-JTQLQIEISA-N 1 0 329.364 -0.031 20 50 EBGDRO C[N@@H+]1CCC[C@H]1CNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736860838 944900325 /nfs/dbraw/zinc/90/03/25/944900325.db2.gz XIGLDNJTVBFLCX-LBPRGKRZSA-N 1 0 344.379 -0.095 20 50 EBGDRO C[C@@H]1CC[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000820722727 945536167 /nfs/dbraw/zinc/53/61/67/945536167.db2.gz MTNJVHGBAJCIHS-SNVBAGLBSA-N 1 0 329.364 -0.031 20 50 EBGDRO O=C(NNc1cccc(-c2nn[nH]n2)c1)[C@H]1C[N@@H+]2CCN1CCC2 ZINC000826448122 608200576 /nfs/dbraw/zinc/20/05/76/608200576.db2.gz JFAYVKCKSYPWOO-CYBMUJFWSA-N 1 0 328.380 -0.300 20 50 EBGDRO C[NH+](C)CCSCC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000736771201 944886240 /nfs/dbraw/zinc/88/62/40/944886240.db2.gz JZOAVCYLQFJQAY-UHFFFAOYSA-N 1 0 349.420 -0.078 20 50 EBGDRO C[NH+]1CCC(NC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC1 ZINC000736853897 944899762 /nfs/dbraw/zinc/89/97/62/944899762.db2.gz BLDBMLIJEARUAF-UHFFFAOYSA-N 1 0 344.379 -0.095 20 50 EBGDRO C[C@@H]1CC[N@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000820723224 945537732 /nfs/dbraw/zinc/53/77/32/945537732.db2.gz XSOKKSGAVURCTB-SNVBAGLBSA-N 1 0 329.364 -0.031 20 50 EBGDRO CC[C@H](C(=O)NNC(=O)COc1ccc(-c2nn[nH]n2)cc1)[NH+](C)C ZINC000820841803 945568657 /nfs/dbraw/zinc/56/86/57/945568657.db2.gz DZQNCXASQWJCIN-GFCCVEGCSA-N 1 0 347.379 -0.267 20 50 EBGDRO CC[C@@H](C(=O)NNC(=O)COc1ccc(-c2nn[nH]n2)cc1)[NH+](C)C ZINC000820841804 945568675 /nfs/dbraw/zinc/56/86/75/945568675.db2.gz DZQNCXASQWJCIN-LBPRGKRZSA-N 1 0 347.379 -0.267 20 50 EBGDRO C[N@H+](CCNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CC1 ZINC000736799655 944893180 /nfs/dbraw/zinc/89/31/80/944893180.db2.gz CCPSVUKFVCABMM-UHFFFAOYSA-N 1 0 344.379 -0.095 20 50 EBGDRO C[N@@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)CC1CC1 ZINC000821593863 945731525 /nfs/dbraw/zinc/73/15/25/945731525.db2.gz NITBEWMIEWEWAX-UHFFFAOYSA-N 1 0 329.364 -0.031 20 50 EBGDRO C[N@@H+]1CCC[C@@H](NC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000736858842 944901937 /nfs/dbraw/zinc/90/19/37/944901937.db2.gz VDKGKASGGILEHQ-GFCCVEGCSA-N 1 0 344.379 -0.095 20 50 EBGDRO C[N@@H+](CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)CC1CC1 ZINC000821593595 945729607 /nfs/dbraw/zinc/72/96/07/945729607.db2.gz AMXPXYGQJCQQNX-UHFFFAOYSA-N 1 0 329.364 -0.031 20 50 EBGDRO C[NH+]1CCC(C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000821622341 945753893 /nfs/dbraw/zinc/75/38/93/945753893.db2.gz ZQTNSHDTFQPTQE-UHFFFAOYSA-N 1 0 329.364 -0.031 20 50 EBGDRO CN1CC[N@H+](C)C[C@H]1CNC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000736865541 944903347 /nfs/dbraw/zinc/90/33/47/944903347.db2.gz ZEHLOTWOWNAPOG-CYBMUJFWSA-N 1 0 345.411 -0.261 20 50 EBGDRO CC[NH+]1CCN(CC(=O)NNc2cccc(-c3nn[nH]n3)c2)CC1 ZINC000825460481 607337668 /nfs/dbraw/zinc/33/76/68/607337668.db2.gz YNQZINOPQQIBDW-UHFFFAOYSA-N 1 0 330.396 -0.053 20 50 EBGDRO CC[NH+]1CCN(CC(=O)NNc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000825460489 607356344 /nfs/dbraw/zinc/35/63/44/607356344.db2.gz YWNFVQIAWDGSEG-UHFFFAOYSA-N 1 0 330.396 -0.053 20 50 EBGDRO C[N@@H+]1CCC[C@H](NC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000736858844 944900495 /nfs/dbraw/zinc/90/04/95/944900495.db2.gz VDKGKASGGILEHQ-LBPRGKRZSA-N 1 0 344.379 -0.095 20 50 EBGDRO O=C(CNC(=O)c1ccc(-c2nn[nH]n2)cc1)NNc1cc[nH+]cc1 ZINC000826411644 609172661 /nfs/dbraw/zinc/17/26/61/609172661.db2.gz HJNNUTDKKRUARZ-UHFFFAOYSA-N 1 0 338.331 -0.443 20 50 EBGDRO C[N@@H+]1CCC[C@@H]1CNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736860837 944900792 /nfs/dbraw/zinc/90/07/92/944900792.db2.gz XIGLDNJTVBFLCX-GFCCVEGCSA-N 1 0 344.379 -0.095 20 50 EBGDRO