smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CC[NH2+]C[C@H]1c1noc(-c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)n1 ZINC000263225266 536994730 /nfs/dbraw/zinc/99/47/30/536994730.db2.gz MRTVLBJBGIIRPX-AWEZNQCLSA-N 2 2 355.358 1.407 10 5 FDBELP C[C@H]([NH2+]C[C@H](O)Cn1cc([N+](=O)[O-])cn1)c1cccc(-n2cc[nH+]c2)c1 ZINC000180646479 258372374 /nfs/dbraw/zinc/37/23/74/258372374.db2.gz QZDLJUBDXCHUFJ-GUYCJALGSA-N 2 2 356.386 1.689 10 5 FDBELP C[C@@H]([NH2+]C[C@H](O)Cn1cc([N+](=O)[O-])cn1)c1cccc(-n2cc[nH+]c2)c1 ZINC000180646496 258372474 /nfs/dbraw/zinc/37/24/74/258372474.db2.gz QZDLJUBDXCHUFJ-DYVFJYSZSA-N 2 2 356.386 1.689 10 5 FDBELP C[N@@H+](Cc1cccnc1)C[C@@H]1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000195279799 537387730 /nfs/dbraw/zinc/38/77/30/537387730.db2.gz ZKUDRROWMCDWGY-WMZOPIPTSA-N 2 2 374.445 1.001 10 5 FDBELP C[N@H+](Cc1cccnc1)C[C@@H]1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000195279799 537387739 /nfs/dbraw/zinc/38/77/39/537387739.db2.gz ZKUDRROWMCDWGY-WMZOPIPTSA-N 2 2 374.445 1.001 10 5 FDBELP C[NH+](Cc1cccnc1)C[C@@H]1CC[N@H+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000195279799 537387744 /nfs/dbraw/zinc/38/77/44/537387744.db2.gz ZKUDRROWMCDWGY-WMZOPIPTSA-N 2 2 374.445 1.001 10 5 FDBELP C[NH+](Cc1cccnc1)C[C@@H]1CC[N@@H+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000195279799 537387753 /nfs/dbraw/zinc/38/77/53/537387753.db2.gz ZKUDRROWMCDWGY-WMZOPIPTSA-N 2 2 374.445 1.001 10 5 FDBELP C[C@@H](O)C[N@@H+]1CCN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)C[C@@H]1C ZINC000174298064 258322674 /nfs/dbraw/zinc/32/26/74/258322674.db2.gz ZYCYHACXNSGSQO-UONOGXRCSA-N 2 2 373.413 1.308 10 5 FDBELP C[C@@H](O)C[N@H+]1CCN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)C[C@@H]1C ZINC000174298064 258322675 /nfs/dbraw/zinc/32/26/75/258322675.db2.gz ZYCYHACXNSGSQO-UONOGXRCSA-N 2 2 373.413 1.308 10 5 FDBELP C[NH+](C)C[C@@H]1CN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)CCO1 ZINC000172306858 258272807 /nfs/dbraw/zinc/27/28/07/258272807.db2.gz KSQCGKNDCJNEDK-CQSZACIVSA-N 2 2 359.386 1.183 10 5 FDBELP C[N@@H+](Cc1cccnc1)C[C@H]1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000195279811 537386759 /nfs/dbraw/zinc/38/67/59/537386759.db2.gz ZKUDRROWMCDWGY-AEFFLSMTSA-N 2 2 374.445 1.001 10 5 FDBELP C[N@H+](Cc1cccnc1)C[C@H]1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000195279811 537386769 /nfs/dbraw/zinc/38/67/69/537386769.db2.gz ZKUDRROWMCDWGY-AEFFLSMTSA-N 2 2 374.445 1.001 10 5 FDBELP C[NH+](Cc1cccnc1)C[C@H]1CC[N@H+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000195279811 537386779 /nfs/dbraw/zinc/38/67/79/537386779.db2.gz ZKUDRROWMCDWGY-AEFFLSMTSA-N 2 2 374.445 1.001 10 5 FDBELP C[NH+](Cc1cccnc1)C[C@H]1CC[N@@H+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000195279811 537386789 /nfs/dbraw/zinc/38/67/89/537386789.db2.gz ZKUDRROWMCDWGY-AEFFLSMTSA-N 2 2 374.445 1.001 10 5 FDBELP CN1CC[NH2+]C[C@@H]1c1noc(-c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)n1 ZINC000263225269 536994986 /nfs/dbraw/zinc/99/49/86/536994986.db2.gz MRTVLBJBGIIRPX-CQSZACIVSA-N 2 2 355.358 1.407 10 5 FDBELP C[NH+]1CCN(c2nc3cccc([N+](=O)[O-])c3nc2N2CC[NH+](C)CC2)CC1 ZINC000039278422 519636861 /nfs/dbraw/zinc/63/68/61/519636861.db2.gz RZSOBECMBJZPLM-UHFFFAOYSA-N 2 2 371.445 1.042 10 5 FDBELP CC[NH+]1CCN(c2cc(N3CC[NH+](C)CC3)c([N+](=O)[O-])cc2F)CC1 ZINC000004168640 518288885 /nfs/dbraw/zinc/28/88/85/518288885.db2.gz LPZAOTCZTSBVMX-UHFFFAOYSA-N 2 2 351.426 1.628 10 5 FDBELP Cn1cc(C[NH2+]C[C@H](O)C[NH+]2CCCCC2)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000171050946 525818168 /nfs/dbraw/zinc/81/81/68/525818168.db2.gz DVDJNJUSQRJPRM-SFHVURJKSA-N 2 2 373.457 1.932 10 5 FDBELP C[N@H+](C[C@H](O)c1cccc([N+](=O)[O-])c1)C1CC[NH+](CCn2cccn2)CC1 ZINC000178581408 258329465 /nfs/dbraw/zinc/32/94/65/258329465.db2.gz XIWCXICJXRXBNS-IBGZPJMESA-N 2 2 373.457 1.921 10 5 FDBELP C[N@@H+](C[C@H](O)c1cccc([N+](=O)[O-])c1)C1CC[NH+](CCn2cccn2)CC1 ZINC000178581408 258329466 /nfs/dbraw/zinc/32/94/66/258329466.db2.gz XIWCXICJXRXBNS-IBGZPJMESA-N 2 2 373.457 1.921 10 5 FDBELP C[N@H+](CCn1cc([N+](=O)[O-])ccc1=O)C1CC[NH+](CCn2cccn2)CC1 ZINC000131834732 173214571 /nfs/dbraw/zinc/21/45/71/173214571.db2.gz ZQZLPLWOPFZPCA-UHFFFAOYSA-N 2 2 374.445 1.049 10 5 FDBELP C[N@@H+](CCn1cc([N+](=O)[O-])ccc1=O)C1CC[NH+](CCn2cccn2)CC1 ZINC000131834732 173214572 /nfs/dbraw/zinc/21/45/72/173214572.db2.gz ZQZLPLWOPFZPCA-UHFFFAOYSA-N 2 2 374.445 1.049 10 5 FDBELP Cc1cc(N2C[C@@H]3[C@H](C2)OCC[N@H+]3C)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000301680713 259031541 /nfs/dbraw/zinc/03/15/41/259031541.db2.gz UYTUSIZXNNOBJR-CVEARBPZSA-N 2 2 355.398 1.879 10 5 FDBELP Cc1cc(N2C[C@@H]3[C@H](C2)OCC[N@@H+]3C)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000301680713 259031542 /nfs/dbraw/zinc/03/15/42/259031542.db2.gz UYTUSIZXNNOBJR-CVEARBPZSA-N 2 2 355.398 1.879 10 5 FDBELP C[C@H](O)C[N@@H+]1CCN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)C[C@H]1C ZINC000246939950 537054642 /nfs/dbraw/zinc/05/46/42/537054642.db2.gz ZYCYHACXNSGSQO-KGLIPLIRSA-N 2 2 373.413 1.308 10 5 FDBELP C[C@H](O)C[N@H+]1CCN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)C[C@H]1C ZINC000246939950 537054646 /nfs/dbraw/zinc/05/46/46/537054646.db2.gz ZYCYHACXNSGSQO-KGLIPLIRSA-N 2 2 373.413 1.308 10 5 FDBELP O=C(NC[C@H](O)C[NH+]1CCCCC1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000160275165 524846843 /nfs/dbraw/zinc/84/68/43/524846843.db2.gz XSRUKDOIMSNSOM-HNNXBMFYSA-N 2 2 373.413 1.357 10 5 FDBELP C[N@@H+](Cc1cccnc1)C[C@H]1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000248663279 537202856 /nfs/dbraw/zinc/20/28/56/537202856.db2.gz ZKUDRROWMCDWGY-SJLPKXTDSA-N 2 2 374.445 1.001 10 5 FDBELP C[N@H+](Cc1cccnc1)C[C@H]1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000248663279 537202857 /nfs/dbraw/zinc/20/28/57/537202857.db2.gz ZKUDRROWMCDWGY-SJLPKXTDSA-N 2 2 374.445 1.001 10 5 FDBELP C[NH+](Cc1cccnc1)C[C@H]1CC[N@H+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000248663279 537202859 /nfs/dbraw/zinc/20/28/59/537202859.db2.gz ZKUDRROWMCDWGY-SJLPKXTDSA-N 2 2 374.445 1.001 10 5 FDBELP C[NH+](Cc1cccnc1)C[C@H]1CC[N@@H+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000248663279 537202860 /nfs/dbraw/zinc/20/28/60/537202860.db2.gz ZKUDRROWMCDWGY-SJLPKXTDSA-N 2 2 374.445 1.001 10 5 FDBELP Cc1cc(N2C[C@@H]3OCC[N@@H+](C)[C@H]3C2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000301680714 259031408 /nfs/dbraw/zinc/03/14/08/259031408.db2.gz UYTUSIZXNNOBJR-HOTGVXAUSA-N 2 2 355.398 1.879 10 5 FDBELP Cc1cc(N2C[C@@H]3OCC[N@H+](C)[C@H]3C2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000301680714 259031409 /nfs/dbraw/zinc/03/14/09/259031409.db2.gz UYTUSIZXNNOBJR-HOTGVXAUSA-N 2 2 355.398 1.879 10 5 FDBELP C[N@H+](C[C@@H](O)c1cccc([N+](=O)[O-])c1)C1CC[NH+](CCn2cccn2)CC1 ZINC000178581423 258329472 /nfs/dbraw/zinc/32/94/72/258329472.db2.gz XIWCXICJXRXBNS-LJQANCHMSA-N 2 2 373.457 1.921 10 5 FDBELP C[N@@H+](C[C@@H](O)c1cccc([N+](=O)[O-])c1)C1CC[NH+](CCn2cccn2)CC1 ZINC000178581423 258329473 /nfs/dbraw/zinc/32/94/73/258329473.db2.gz XIWCXICJXRXBNS-LJQANCHMSA-N 2 2 373.457 1.921 10 5 FDBELP C[NH+](C)CCCn1c2ccc([N+](=O)[O-])cc2nc1CC[NH+]1CCOCC1 ZINC000002016520 518236872 /nfs/dbraw/zinc/23/68/72/518236872.db2.gz XDQRQHQVEOAAEK-UHFFFAOYSA-N 2 2 361.446 1.771 10 5 FDBELP C[C@H]([NH2+]C[C@@H](O)Cn1cc([N+](=O)[O-])cn1)c1cccc(-n2cc[nH+]c2)c1 ZINC000180646513 258372268 /nfs/dbraw/zinc/37/22/68/258372268.db2.gz QZDLJUBDXCHUFJ-SUMWQHHRSA-N 2 2 356.386 1.689 10 5 FDBELP C[C@@H]([NH2+]C[C@@H](O)Cn1cc([N+](=O)[O-])cn1)c1cccc(-n2cc[nH+]c2)c1 ZINC000180646537 258372296 /nfs/dbraw/zinc/37/22/96/258372296.db2.gz QZDLJUBDXCHUFJ-CXAGYDPISA-N 2 2 356.386 1.689 10 5 FDBELP Cc1cc(N2C[C@H]3OCC[N@@H+](C)[C@H]3C2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000153124053 525112897 /nfs/dbraw/zinc/11/28/97/525112897.db2.gz UYTUSIZXNNOBJR-JKSUJKDBSA-N 2 2 355.398 1.879 10 5 FDBELP Cc1cc(N2C[C@H]3OCC[N@H+](C)[C@H]3C2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000153124053 525112907 /nfs/dbraw/zinc/11/29/07/525112907.db2.gz UYTUSIZXNNOBJR-JKSUJKDBSA-N 2 2 355.398 1.879 10 5 FDBELP C[N@@H+](Cc1cccnc1)C[C@@H]1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000248663277 537202770 /nfs/dbraw/zinc/20/27/70/537202770.db2.gz ZKUDRROWMCDWGY-FUHWJXTLSA-N 2 2 374.445 1.001 10 5 FDBELP C[N@H+](Cc1cccnc1)C[C@@H]1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000248663277 537202771 /nfs/dbraw/zinc/20/27/71/537202771.db2.gz ZKUDRROWMCDWGY-FUHWJXTLSA-N 2 2 374.445 1.001 10 5 FDBELP C[NH+](Cc1cccnc1)C[C@@H]1CC[N@H+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000248663277 537202773 /nfs/dbraw/zinc/20/27/73/537202773.db2.gz ZKUDRROWMCDWGY-FUHWJXTLSA-N 2 2 374.445 1.001 10 5 FDBELP C[NH+](Cc1cccnc1)C[C@@H]1CC[N@@H+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000248663277 537202775 /nfs/dbraw/zinc/20/27/75/537202775.db2.gz ZKUDRROWMCDWGY-FUHWJXTLSA-N 2 2 374.445 1.001 10 5 FDBELP C[N@@H+](Cc1cccnc1)C[C@@H]1CC[NH+](CCn2cc([N+](=O)[O-])ccc2=O)C1 ZINC000195298696 178254017 /nfs/dbraw/zinc/25/40/17/178254017.db2.gz ISJKZLPPORFVOR-KRWDZBQOSA-N 2 2 371.441 1.605 10 5 FDBELP C[N@H+](Cc1cccnc1)C[C@@H]1CC[NH+](CCn2cc([N+](=O)[O-])ccc2=O)C1 ZINC000195298696 178254019 /nfs/dbraw/zinc/25/40/19/178254019.db2.gz ISJKZLPPORFVOR-KRWDZBQOSA-N 2 2 371.441 1.605 10 5 FDBELP C[NH+](Cc1cccnc1)C[C@@H]1CC[N@H+](CCn2cc([N+](=O)[O-])ccc2=O)C1 ZINC000195298696 178254022 /nfs/dbraw/zinc/25/40/22/178254022.db2.gz ISJKZLPPORFVOR-KRWDZBQOSA-N 2 2 371.441 1.605 10 5 FDBELP C[NH+](Cc1cccnc1)C[C@@H]1CC[N@@H+](CCn2cc([N+](=O)[O-])ccc2=O)C1 ZINC000195298696 178254023 /nfs/dbraw/zinc/25/40/23/178254023.db2.gz ISJKZLPPORFVOR-KRWDZBQOSA-N 2 2 371.441 1.605 10 5 FDBELP O=C(NC[C@@H](O)C[NH+]1CCCCC1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000160275289 524848756 /nfs/dbraw/zinc/84/87/56/524848756.db2.gz XSRUKDOIMSNSOM-OAHLLOKOSA-N 2 2 373.413 1.357 10 5 FDBELP C[N@@H+](Cc1cccnc1)C[C@H]1CC[NH+](CCn2cc([N+](=O)[O-])ccc2=O)C1 ZINC000195298715 178254367 /nfs/dbraw/zinc/25/43/67/178254367.db2.gz ISJKZLPPORFVOR-QGZVFWFLSA-N 2 2 371.441 1.605 10 5 FDBELP C[N@H+](Cc1cccnc1)C[C@H]1CC[NH+](CCn2cc([N+](=O)[O-])ccc2=O)C1 ZINC000195298715 178254371 /nfs/dbraw/zinc/25/43/71/178254371.db2.gz ISJKZLPPORFVOR-QGZVFWFLSA-N 2 2 371.441 1.605 10 5 FDBELP C[NH+](Cc1cccnc1)C[C@H]1CC[N@H+](CCn2cc([N+](=O)[O-])ccc2=O)C1 ZINC000195298715 178254372 /nfs/dbraw/zinc/25/43/72/178254372.db2.gz ISJKZLPPORFVOR-QGZVFWFLSA-N 2 2 371.441 1.605 10 5 FDBELP C[NH+](Cc1cccnc1)C[C@H]1CC[N@@H+](CCn2cc([N+](=O)[O-])ccc2=O)C1 ZINC000195298715 178254374 /nfs/dbraw/zinc/25/43/74/178254374.db2.gz ISJKZLPPORFVOR-QGZVFWFLSA-N 2 2 371.441 1.605 10 5 FDBELP Cn1cc(C[NH2+]C[C@@H](O)C[NH+]2CCCCC2)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000171050950 525819156 /nfs/dbraw/zinc/81/91/56/525819156.db2.gz DVDJNJUSQRJPRM-GOSISDBHSA-N 2 2 373.457 1.932 10 5 FDBELP Cc1cc(N2C[C@H]3OCC[N@@H+](C)[C@@H]3C2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000153123924 525112669 /nfs/dbraw/zinc/11/26/69/525112669.db2.gz UYTUSIZXNNOBJR-HZPDHXFCSA-N 2 2 355.398 1.879 10 5 FDBELP Cc1cc(N2C[C@H]3OCC[N@H+](C)[C@@H]3C2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000153123924 525112676 /nfs/dbraw/zinc/11/26/76/525112676.db2.gz UYTUSIZXNNOBJR-HZPDHXFCSA-N 2 2 355.398 1.879 10 5 FDBELP C[C@@H](O)C[N@@H+]1CCN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)C[C@H]1C ZINC000174298049 258322882 /nfs/dbraw/zinc/32/28/82/258322882.db2.gz ZYCYHACXNSGSQO-ZIAGYGMSSA-N 2 2 373.413 1.308 10 5 FDBELP C[C@@H](O)C[N@H+]1CCN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)C[C@H]1C ZINC000174298049 258322883 /nfs/dbraw/zinc/32/28/83/258322883.db2.gz ZYCYHACXNSGSQO-ZIAGYGMSSA-N 2 2 373.413 1.308 10 5 FDBELP C[C@H](O)C[N@@H+]1CCN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)C[C@@H]1C ZINC000246939932 537055044 /nfs/dbraw/zinc/05/50/44/537055044.db2.gz ZYCYHACXNSGSQO-KBPBESRZSA-N 2 2 373.413 1.308 10 5 FDBELP C[C@H](O)C[N@H+]1CCN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)C[C@@H]1C ZINC000246939932 537055046 /nfs/dbraw/zinc/05/50/46/537055046.db2.gz ZYCYHACXNSGSQO-KBPBESRZSA-N 2 2 373.413 1.308 10 5 FDBELP C[NH+](C)C[C@H]1CN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)CCO1 ZINC000172306862 258273227 /nfs/dbraw/zinc/27/32/27/258273227.db2.gz KSQCGKNDCJNEDK-AWEZNQCLSA-N 2 2 359.386 1.183 10 5 FDBELP