smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CCNC(=O)Cn1ccc([N+](=O)[O-])n1 ZINC000002537889 181394529 /nfs/dbraw/zinc/39/45/29/181394529.db2.gz FWXGSBVWKSGWMM-UHFFFAOYSA-N 1 0 213.197 -1.134 20 5 BABDRO O=C(N[C@@H]1[C@H]2C[NH2+]C[C@H]21)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000309522654 182345382 /nfs/dbraw/zinc/34/53/82/182345382.db2.gz UJZRZFYLPLEDOV-CBQIKETKSA-N 1 0 211.221 -1.014 20 5 BABDRO O=C(N[C@@H]1[C@H]2C[NH2+]C[C@H]21)[C@@H]1C[C@@H]1[N+](=O)[O-] ZINC000309522656 182345896 /nfs/dbraw/zinc/34/58/96/182345896.db2.gz UJZRZFYLPLEDOV-HEIBUPTGSA-N 1 0 211.221 -1.014 20 5 BABDRO O=C(N[C@@H]1[C@H]2C[NH2+]C[C@H]21)[C@H]1C[C@H]1[N+](=O)[O-] ZINC000309522662 182345735 /nfs/dbraw/zinc/34/57/35/182345735.db2.gz UJZRZFYLPLEDOV-TVNFTVLESA-N 1 0 211.221 -1.014 20 5 BABDRO O=C(N[C@@H]1[C@H]2C[NH2+]C[C@H]21)[C@H]1C[C@@H]1[N+](=O)[O-] ZINC000309522665 182345411 /nfs/dbraw/zinc/34/54/11/182345411.db2.gz UJZRZFYLPLEDOV-YOWKYNACSA-N 1 0 211.221 -1.014 20 5 BABDRO O=[N+]([O-])c1cnn(CC[NH+]2C[C@H](O)[C@@H](O)C2)c1 ZINC000331289153 388769951 /nfs/dbraw/zinc/76/99/51/388769951.db2.gz JAUOGZUUUZSCOV-IUCAKERBSA-N 1 0 242.235 -1.171 20 5 BABDRO O=[N+]([O-])c1cnn(CC[NH+]2C[C@@H](O)[C@H](O)C2)c1 ZINC000331289154 388769511 /nfs/dbraw/zinc/76/95/11/388769511.db2.gz JAUOGZUUUZSCOV-RKDXNWHRSA-N 1 0 242.235 -1.171 20 5 BABDRO [NH3+]C[C@@H]1CN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CCO1 ZINC000364180827 385226267 /nfs/dbraw/zinc/22/62/67/385226267.db2.gz CKBFESHCDOZRLS-BWZBUEFSSA-N 1 0 229.236 -1.162 20 5 BABDRO [NH3+]C[C@@H]1CN(C(=O)[C@H]2C[C@@H]2[N+](=O)[O-])CCO1 ZINC000364180828 385016342 /nfs/dbraw/zinc/01/63/42/385016342.db2.gz CKBFESHCDOZRLS-CSMHCCOUSA-N 1 0 229.236 -1.162 20 5 BABDRO [NH3+]C[C@@H]1CN(C(=O)[C@H]2C[C@H]2[N+](=O)[O-])CCO1 ZINC000364180829 385018898 /nfs/dbraw/zinc/01/88/98/385018898.db2.gz CKBFESHCDOZRLS-GJMOJQLCSA-N 1 0 229.236 -1.162 20 5 BABDRO [NH3+]C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])CCO1 ZINC000364180830 385016705 /nfs/dbraw/zinc/01/67/05/385016705.db2.gz CKBFESHCDOZRLS-PRJMDXOYSA-N 1 0 229.236 -1.162 20 5 BABDRO O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCO[C@H]2C[NH2+]C[C@H]21 ZINC000367182966 387017626 /nfs/dbraw/zinc/01/76/26/387017626.db2.gz AJWIKNYLOXVGMP-BGZDPUMWSA-N 1 0 241.247 -1.149 20 5 BABDRO O=C([C@H]1C[C@H]1[N+](=O)[O-])N1CCO[C@H]2C[NH2+]C[C@H]21 ZINC000367182967 387016692 /nfs/dbraw/zinc/01/66/92/387016692.db2.gz AJWIKNYLOXVGMP-KDXUFGMBSA-N 1 0 241.247 -1.149 20 5 BABDRO O=C([C@H]1C[C@@H]1[N+](=O)[O-])N1CCO[C@H]2C[NH2+]C[C@H]21 ZINC000367182968 387017581 /nfs/dbraw/zinc/01/75/81/387017581.db2.gz AJWIKNYLOXVGMP-MAUMQABQSA-N 1 0 241.247 -1.149 20 5 BABDRO O=C([C@@H]1C[C@@H]1[N+](=O)[O-])N1CCO[C@H]2C[NH2+]C[C@H]21 ZINC000367182969 387017366 /nfs/dbraw/zinc/01/73/66/387017366.db2.gz AJWIKNYLOXVGMP-XAVMHZPKSA-N 1 0 241.247 -1.149 20 5 BABDRO [NH3+]CCNC(=O)Cn1cc([N+](=O)[O-])ccc1=O ZINC000428762241 201040892 /nfs/dbraw/zinc/04/08/92/201040892.db2.gz XBTWMWCEOBWENK-UHFFFAOYSA-N 1 0 240.219 -1.169 20 5 BABDRO O=[N+]([O-])c1ccn(CC[NH+]2C[C@@H](O)[C@H](O)C2)n1 ZINC000444696238 388423335 /nfs/dbraw/zinc/42/33/35/388423335.db2.gz VLHVITVACYWSMT-HTQZYQBOSA-N 1 0 242.235 -1.171 20 5 BABDRO O=[N+]([O-])c1ccn(CC[NH+]2C[C@H](O)[C@@H](O)C2)n1 ZINC000444696247 388412513 /nfs/dbraw/zinc/41/25/13/388412513.db2.gz VLHVITVACYWSMT-YUMQZZPRSA-N 1 0 242.235 -1.171 20 5 BABDRO O=[N+]([O-])c1ccn(CC[NH2+]C(CO)CO)n1 ZINC000570461640 323060472 /nfs/dbraw/zinc/06/04/72/323060472.db2.gz SNOZHELKMBDZPY-UHFFFAOYSA-N 1 0 230.224 -1.266 20 5 BABDRO O=[N+]([O-])c1cnn(CC[NH2+]C(CO)CO)c1 ZINC000572613850 386314816 /nfs/dbraw/zinc/31/48/16/386314816.db2.gz OYDZBMHQUBVAQV-UHFFFAOYSA-N 1 0 230.224 -1.266 20 5 BABDRO O=C1NC[C@@H]2CN(CC[N+](=O)[O-])CCN12 ZINC000791052361 585972585 /nfs/dbraw/zinc/97/25/85/585972585.db2.gz MJYHNKDYVMRFFM-SSDOTTSWSA-N 1 0 214.225 -1.028 20 5 BABDRO C[NH+](C)C[C@H](CO)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000854468284 588788934 /nfs/dbraw/zinc/78/89/34/588788934.db2.gz QKPJKNXZAWEGHY-BWZBUEFSSA-N 1 0 231.252 -1.310 20 5 BABDRO C[NH+](C)C[C@@H](CO)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000854468285 588788804 /nfs/dbraw/zinc/78/88/04/588788804.db2.gz QKPJKNXZAWEGHY-XLPZGREQSA-N 1 0 231.252 -1.310 20 5 BABDRO O=C(NCC[N@H+]1CC[C@@H](O)C1)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000863318475 589279300 /nfs/dbraw/zinc/27/93/00/589279300.db2.gz ZKVWICSZAOFEJE-IWSPIJDZSA-N 1 0 243.263 -1.166 20 5 BABDRO O=C(NCC[N@H+]1CC[C@H](O)C1)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000863835363 589322395 /nfs/dbraw/zinc/32/23/95/589322395.db2.gz ZKVWICSZAOFEJE-DJLDLDEBSA-N 1 0 243.263 -1.166 20 5 BABDRO C[N@H+](CCO)CCNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000899741359 584234916 /nfs/dbraw/zinc/23/49/16/584234916.db2.gz UNQMANJOYWXPDD-HTQZYQBOSA-N 1 0 231.252 -1.308 20 5 BABDRO O=C1CN(CC[NH2+]CC[N+](=O)[O-])CCN1 ZINC000905202809 711812634 /nfs/dbraw/zinc/81/26/34/711812634.db2.gz JFGMSPJMQNYNKQ-UHFFFAOYSA-N 1 0 216.241 -1.716 20 5 BABDRO O=[N+]([O-])CC[NH2+]C[C@@H](O)CN1CCOCC1 ZINC000905345582 637767157 /nfs/dbraw/zinc/76/71/57/637767157.db2.gz OKBUWLPADWANJE-SECBINFHSA-N 1 0 233.268 -1.454 20 5 BABDRO O=[N+]([O-])CC[NH2+][C@@H](CO)CN1CCOCC1 ZINC000905374817 637793233 /nfs/dbraw/zinc/79/32/33/637793233.db2.gz QEQUCTMHGYOUAJ-SECBINFHSA-N 1 0 233.268 -1.454 20 5 BABDRO O=[N+]([O-])CC[NH2+][C@H](CO)CN1CCOCC1 ZINC000905374818 637793639 /nfs/dbraw/zinc/79/36/39/637793639.db2.gz QEQUCTMHGYOUAJ-VIFPVBQESA-N 1 0 233.268 -1.454 20 5 BABDRO O=[N+]([O-])CC[NH2+]CCN1CC[C@@H](O)C1 ZINC000905397937 637795248 /nfs/dbraw/zinc/79/52/48/637795248.db2.gz XWBKQCJRUOJRMH-MRVPVSSYSA-N 1 0 203.242 -1.081 20 5 BABDRO O=[N+]([O-])CC[NH2+]CCN1CC[C@H](O)C1 ZINC000905401258 637797318 /nfs/dbraw/zinc/79/73/18/637797318.db2.gz XWBKQCJRUOJRMH-QMMMGPOBSA-N 1 0 203.242 -1.081 20 5 BABDRO C[NH+](C)CC(=O)N1CCN(CC[N+](=O)[O-])CC1 ZINC000929259569 646042663 /nfs/dbraw/zinc/04/26/63/646042663.db2.gz GTNUVGNQLUSQDI-UHFFFAOYSA-N 1 0 244.295 -1.031 20 5 BABDRO C[NH+](C)CCN1CCN(CC[N+](=O)[O-])CC1=O ZINC000930846032 639945741 /nfs/dbraw/zinc/94/57/41/639945741.db2.gz AEPZDCCBAIWMGE-UHFFFAOYSA-N 1 0 244.295 -1.031 20 5 BABDRO C[N@@H+]1CCN(CC[N+](=O)[O-])C[C@@H]1CO ZINC000931398078 640179072 /nfs/dbraw/zinc/17/90/72/640179072.db2.gz FFQIMKCWJCRASF-MRVPVSSYSA-N 1 0 203.242 -1.129 20 5 BABDRO C[N@@H+]1CCN(CC[N+](=O)[O-])C[C@H]1CO ZINC000931398079 640179962 /nfs/dbraw/zinc/17/99/62/640179962.db2.gz FFQIMKCWJCRASF-QMMMGPOBSA-N 1 0 203.242 -1.129 20 5 BABDRO CN1C(=O)[C@H]2C[N@H+](CC[N+](=O)[O-])C[C@H]2C1=O ZINC000931547321 640266793 /nfs/dbraw/zinc/26/67/93/640266793.db2.gz IKLKABOSOBJQAA-KNVOCYPGSA-N 1 0 227.220 -1.190 20 5 BABDRO O=C(N[C@H]1C[C@H]([NH2+]CCO)C1)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC001020140110 633812108 /nfs/dbraw/zinc/81/21/08/633812108.db2.gz YUYDPXRRAOCHFQ-FNCVBFRFSA-N 1 0 243.263 -1.119 20 5 BABDRO O=C(N[C@H]1C[C@@H]([NH2+]CCO)C1)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC001022064162 631324696 /nfs/dbraw/zinc/32/46/96/631324696.db2.gz YUYDPXRRAOCHFQ-BZNPZCIMSA-N 1 0 243.263 -1.119 20 5 BABDRO O=C(NCC1C[NH+](CCO)C1)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC001031661273 642512417 /nfs/dbraw/zinc/51/24/17/642512417.db2.gz SAFRETWQUCGKEG-RKDXNWHRSA-N 1 0 243.263 -1.308 20 5 BABDRO