smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+]1CCCN(C(=O)[C@H]2O[C@@H](C[NH3+])[C@H](O)[C@@H](O)[C@H]2O)CC1 ZINC000585286778 372850904 /nfs/dbraw/zinc/85/09/04/372850904.db2.gz UTZKCONVHOZPNJ-HGCLJGPKSA-N 2 1 303.359 -3.041 40 0 DAABMP C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](N)C[C@H]([NH3+])[C@@H](O)[C@@H]2O)OC[C@]1(C)O ZINC000077293017 409334246 /nfs/dbraw/zinc/33/42/46/409334246.db2.gz ONKJLIUSEXIAKL-IKIYZUHJSA-N 2 1 321.374 -3.792 40 0 in-vitro DAABMP C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](N)C[C@@H]([NH3+])[C@@H](O)[C@@H]2O)OC[C@]1(C)O ZINC001344282160 917827108 /nfs/dbraw/zinc/82/71/08/917827108.db2.gz ONKJLIUSEXIAKL-ZTYYIHQPSA-N 2 1 321.374 -3.792 40 0 DAABMP CNC(=O)C[NH+]1CCC(C[N@@H+](C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585291266 372850856 /nfs/dbraw/zinc/85/08/56/372850856.db2.gz OBXYBNJUPRWEHF-NFAWXSAZSA-N 2 1 315.414 -1.503 40 0 DAABMP N[C@@H]1C[C@@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)C[C@@H]1[NH3+] ZINC000575168147 372922688 /nfs/dbraw/zinc/92/26/88/372922688.db2.gz QBWLTQZEVUXXSR-WSOCWGTFSA-N 3 1 306.363 -4.086 40 0 DAABMP CC[NH+]1CCN(CC(=O)N2CC[N@@H+](C)C[C@@H](C(N)=O)C2)CC1 ZINC000257223421 373153210 /nfs/dbraw/zinc/15/32/10/373153210.db2.gz DXHKOAODPUOQDM-CYBMUJFWSA-N 2 1 311.430 -1.501 40 0 DAABMP C[NH+](C)C[C@]1(O)CCN(C(=O)CN2CC[NH+](CCO)CC2)C1 ZINC000257218665 409399953 /nfs/dbraw/zinc/39/99/53/409399953.db2.gz DEAHRZGEQNQVTN-OAHLLOKOSA-N 2 1 314.430 -1.879 40 0 DAABMP COCc1cn(C[C@H]2OC[C@H](O)[C@H]2[NH2+]C2CC[NH2+]CC2)nn1 ZINC001549159156 930051637 /nfs/dbraw/zinc/05/16/37/930051637.db2.gz DQBQKWBAGVUYHO-BFHYXJOUSA-N 2 1 311.386 -1.106 40 0 DAABMP C[NH+]1CCN(Cc2nnc(CN3CC[NH+](C)CC3)n2N)CC1 ZINC000225149067 373087916 /nfs/dbraw/zinc/08/79/16/373087916.db2.gz MNSRTJIGQLPPOM-UHFFFAOYSA-N 2 1 308.434 -1.513 40 0 DAABMP C[NH+](C)C[C@@]1(O)CCN(C(=O)CN2CC[NH+](CCO)CC2)C1 ZINC000257218664 373151600 /nfs/dbraw/zinc/15/16/00/373151600.db2.gz DEAHRZGEQNQVTN-HNNXBMFYSA-N 2 1 314.430 -1.879 40 0 DAABMP CC[NH+]1CCN(CC(=O)N2CC[N@@H+](C)C[C@H](C(N)=O)C2)CC1 ZINC000257223422 373152578 /nfs/dbraw/zinc/15/25/78/373152578.db2.gz DXHKOAODPUOQDM-ZDUSSCGKSA-N 2 1 311.430 -1.501 40 0 DAABMP N[C@@H]1C[C@@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@@H](O)[C@H]1[NH3+] ZINC000059846620 279645092 /nfs/dbraw/zinc/64/50/92/279645092.db2.gz SYJXFKPQNSDJLI-QRQJNGMPSA-N 3 1 322.362 -5.116 40 0 in-vitro DAABMP C[NH+](C)CC(=O)N1CCC([N@@H+](C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585288184 372849468 /nfs/dbraw/zinc/84/94/68/372849468.db2.gz QASCSRUWFQLOMZ-NFAWXSAZSA-N 2 1 315.414 -1.409 40 0 DAABMP N[C@@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)C[C@H]1[NH3+] ZINC000077311602 373649317 /nfs/dbraw/zinc/64/93/17/373649317.db2.gz QBWLTQZEVUXXSR-WKXIZZSJSA-N 3 1 306.363 -4.086 40 0 in-vitro DAABMP CN1[C@@H]2CC[NH2+][C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CC[NH+](C)CC1 ZINC000022923469 182341261 /nfs/dbraw/zinc/34/12/61/182341261.db2.gz JWDYKPBWJPARCD-GUTXKFCHSA-N 2 1 323.441 -1.299 40 0 biogenic,in-vitro DAABMP N[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O ZINC000005426353 409321165 /nfs/dbraw/zinc/32/11/65/409321165.db2.gz WPYNTQYMFOTKRF-OSDBSAJISA-N 2 1 323.346 -5.082 40 0 DAABMP C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](N)C[C@@H]([NH3+])[C@@H](O)[C@H]2O)OC[C@]1(C)O ZINC001344282159 917826058 /nfs/dbraw/zinc/82/60/58/917826058.db2.gz ONKJLIUSEXIAKL-IMQDYTKFSA-N 2 1 321.374 -3.792 40 0 DAABMP C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](N)C[C@H]([NH3+])[C@@H](O)[C@H]2O)OC[C@]1(C)O ZINC001344282158 917826696 /nfs/dbraw/zinc/82/66/96/917826696.db2.gz ONKJLIUSEXIAKL-GRIDJURNSA-N 2 1 321.374 -3.792 40 0 DAABMP C[N@@H+](CC1CCN(C(=O)CC[NH3+])CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585287690 372850744 /nfs/dbraw/zinc/85/07/44/372850744.db2.gz AXKRBGWQEJEQTP-NFAWXSAZSA-N 2 1 315.414 -1.374 40 0 DAABMP C[NH+](C)[C@@H]1CN(C(=O)CN2CC[NH+](CCO)CC2)C[C@H]1O ZINC000257233104 373151947 /nfs/dbraw/zinc/15/19/47/373151947.db2.gz GNVJQIUDGFCBBX-CHWSQXEVSA-N 2 1 300.403 -2.270 40 0 DAABMP N[C@@H]1C[C@@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)C[C@H]1[NH3+] ZINC000077311599 295260671 /nfs/dbraw/zinc/26/06/71/295260671.db2.gz QBWLTQZEVUXXSR-GBOJFOSASA-N 3 1 306.363 -4.086 40 0 in-vitro DAABMP N[C@@H]1C[C@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+] ZINC000255189913 295260736 /nfs/dbraw/zinc/26/07/36/295260736.db2.gz SYJXFKPQNSDJLI-VUXNLZLLSA-N 3 1 322.362 -5.116 40 0 DAABMP C[NH2+][C@@H]1C[C@@H](O)[C@](O)(C[NH+]2CCN(C(C)=O)CC2)[C@@H](O)C1 ZINC000257209050 373152075 /nfs/dbraw/zinc/15/20/75/373152075.db2.gz BOTKLPSBBJRDJF-ZSZSROOQSA-N 2 1 301.387 -2.015 40 0 DAABMP N[C@@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)C[C@@H]1[NH3+] ZINC000575168146 373269164 /nfs/dbraw/zinc/26/91/64/373269164.db2.gz QBWLTQZEVUXXSR-VXKIKVHCSA-N 3 1 306.363 -4.086 40 0 DAABMP N[C@@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@@H](O)[C@H]1[NH3+] ZINC000045076911 295260588 /nfs/dbraw/zinc/26/05/88/295260588.db2.gz SYJXFKPQNSDJLI-OUHNTMLOSA-N 3 1 322.362 -5.116 40 0 DAABMP C[N@@H+](CC1CC[NH+](CC(N)=O)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585290867 372851081 /nfs/dbraw/zinc/85/10/81/372851081.db2.gz IITVZTYLCUFBHA-BZPMIXESSA-N 2 1 301.387 -1.764 40 0 DAABMP N[C@@H]1C[C@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@@H](O)[C@H]1[NH3+] ZINC000045076909 303413451 /nfs/dbraw/zinc/41/34/51/303413451.db2.gz SYJXFKPQNSDJLI-AYDOOXOSSA-N 3 1 322.362 -5.116 40 0 DAABMP