smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](NCc1cnc(Cl)s1)c1cccc([N+](=O)[O-])c1 ZINC000181543501 522662638 /nfs/dbraw/zinc/66/26/38/522662638.db2.gz MEENCRFVDOZGOF-LBPRGKRZSA-N 0 1 311.794 3.946 10 5 DHBEMN Cc1ccc(Nc2ncnc(Oc3ccccc3)c2[N+](=O)[O-])nc1 ZINC000040659726 183114837 /nfs/dbraw/zinc/11/48/37/183114837.db2.gz SOYRAYHFBLRSRG-UHFFFAOYSA-N 0 1 323.312 3.624 10 5 DHBEMN C[C@H](N[C@H](C[NH+](C)C)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000122137399 132162108 /nfs/dbraw/zinc/16/21/08/132162108.db2.gz IHTQFRTVIKPTGF-KBXCAEBGSA-N 0 1 313.401 3.548 10 5 DHBEMN CN(C)Cc1ccc(CNc2cccc(F)c2[N+](=O)[O-])cc1F ZINC000301858894 336334729 /nfs/dbraw/zinc/33/47/29/336334729.db2.gz DYDRJKJBBVYPDL-UHFFFAOYSA-N 0 1 321.327 3.547 10 5 DHBEMN Cc1ccnc(Nc2ncnc(Nc3ccccc3)c2[N+](=O)[O-])c1 ZINC000040588249 183105516 /nfs/dbraw/zinc/10/55/16/183105516.db2.gz QIXHPFDQNXPILZ-UHFFFAOYSA-N 0 1 322.328 3.575 10 5 DHBEMN C[C@H](N[C@@H](C[NH+](C)C)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000122136962 132161394 /nfs/dbraw/zinc/16/13/94/132161394.db2.gz IHTQFRTVIKPTGF-KSSFIOAISA-N 0 1 313.401 3.548 10 5 DHBEMN Cc1cccnc1Nc1ncnc(Nc2ccccc2)c1[N+](=O)[O-] ZINC000040625771 183110978 /nfs/dbraw/zinc/11/09/78/183110978.db2.gz UVBJVUOSAMHNRU-UHFFFAOYSA-N 0 1 322.328 3.575 10 5 DHBEMN C[C@@H](N[C@H](C[NH+](C)C)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000122137600 132161444 /nfs/dbraw/zinc/16/14/44/132161444.db2.gz IHTQFRTVIKPTGF-RDTXWAMCSA-N 0 1 313.401 3.548 10 5 DHBEMN Cc1cccc(Nc2ncnc(Nc3ccccc3)c2[N+](=O)[O-])n1 ZINC000040584689 183105226 /nfs/dbraw/zinc/10/52/26/183105226.db2.gz OJUXSLHSTYHBOI-UHFFFAOYSA-N 0 1 322.328 3.575 10 5 DHBEMN Cc1ccccc1Nc1ncnc(Nc2ccncc2)c1[N+](=O)[O-] ZINC000040586384 183106274 /nfs/dbraw/zinc/10/62/74/183106274.db2.gz PYFWKRMLODOHIW-UHFFFAOYSA-N 0 1 322.328 3.575 10 5 DHBEMN CC[C@H](NCc1ccnc(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000181542821 522660196 /nfs/dbraw/zinc/66/01/96/522660196.db2.gz VBFMIMLLUILKGL-AWEZNQCLSA-N 0 1 305.765 3.884 10 5 DHBEMN O=[N+]([O-])c1cc(Cc2cccc3ccccc32)cc(CO)c1O ZINC000040542259 183098551 /nfs/dbraw/zinc/09/85/51/183098551.db2.gz GSJZKEVNYZDOMP-UHFFFAOYSA-N 0 1 309.321 3.537 10 5 DHBEMN CC[C@@H](NCc1ccccc1OC)c1cccc([N+](=O)[O-])c1 ZINC000120285532 333276069 /nfs/dbraw/zinc/27/60/69/333276069.db2.gz RYGWFWDXMLKMTB-MRXNPFEDSA-N 0 1 300.358 3.844 10 5 DHBEMN Cc1cc([N+](=O)[O-])cc(Cl)c1N1CCC(c2ccn[nH]2)CC1 ZINC000302627635 336362926 /nfs/dbraw/zinc/36/29/26/336362926.db2.gz BGJPKUPYFJFHBB-UHFFFAOYSA-N 0 1 320.780 3.664 10 5 DHBEMN O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](c2ccccc2)[C@@H]1[N+](=O)[O-] ZINC000016892057 182062256 /nfs/dbraw/zinc/06/22/56/182062256.db2.gz SJNSSSKLWCVCGM-KFWWJZLASA-N 0 1 301.729 3.582 10 5 DHBEMN Cc1cccc(Nc2ncnc(Nc3ccncc3)c2[N+](=O)[O-])c1 ZINC000040586388 183106310 /nfs/dbraw/zinc/10/63/10/183106310.db2.gz UNHKYYPPXLWKMY-UHFFFAOYSA-N 0 1 322.328 3.575 10 5 DHBEMN O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](c2ccccc2)[C@@H]1[N+](=O)[O-] ZINC000016892055 182062280 /nfs/dbraw/zinc/06/22/80/182062280.db2.gz SJNSSSKLWCVCGM-ILXRZTDVSA-N 0 1 301.729 3.582 10 5 DHBEMN O=[N+]([O-])c1ccc(F)cc1NC[C@@H](c1ccco1)N1CCCC1 ZINC000302866882 336372369 /nfs/dbraw/zinc/37/23/69/336372369.db2.gz VWHGHKBWZXCEMP-HNNXBMFYSA-N 0 1 319.336 3.576 10 5 DHBEMN O=[N+]([O-])c1ccc(F)cc1NC[C@H](c1ccco1)N1CCCC1 ZINC000302866883 336372458 /nfs/dbraw/zinc/37/24/58/336372458.db2.gz VWHGHKBWZXCEMP-OAHLLOKOSA-N 0 1 319.336 3.576 10 5 DHBEMN Cc1ccc(Oc2ncnc(Nc3ccncc3)c2[N+](=O)[O-])cc1 ZINC000040586445 183105653 /nfs/dbraw/zinc/10/56/53/183105653.db2.gz KCJCXBGWFTVFBH-UHFFFAOYSA-N 0 1 323.312 3.624 10 5 DHBEMN Cc1ccc(Nc2ncnc(Nc3ccncc3)c2[N+](=O)[O-])cc1 ZINC000040586392 183105749 /nfs/dbraw/zinc/10/57/49/183105749.db2.gz AWFBCINIJPAXTN-UHFFFAOYSA-N 0 1 322.328 3.575 10 5 DHBEMN C[C@@H](N[C@@H](C[NH+](C)C)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000122137180 132162054 /nfs/dbraw/zinc/16/20/54/132162054.db2.gz IHTQFRTVIKPTGF-KDOFPFPSSA-N 0 1 313.401 3.548 10 5 DHBEMN Cc1ccccc1Nc1ncnc(Nc2ccccn2)c1[N+](=O)[O-] ZINC000040646800 183113536 /nfs/dbraw/zinc/11/35/36/183113536.db2.gz OAISBSPQAXOSCO-UHFFFAOYSA-N 0 1 322.328 3.575 10 5 DHBEMN CC(C)N(Cc1cc([N+](=O)[O-])ccc1Br)C(C)C ZINC000675056380 563910154 /nfs/dbraw/zinc/91/01/54/563910154.db2.gz OWDNPCJYRRVPJS-UHFFFAOYSA-N 0 1 315.211 3.976 10 5 DHBEMN Cc1ccc(Sc2nc(-c3cccs3)n[nH]2)c([N+](=O)[O-])c1 ZINC000301773956 336328950 /nfs/dbraw/zinc/32/89/50/336328950.db2.gz MSLHEPJOPIDRJC-UHFFFAOYSA-N 0 1 318.383 3.901 10 5 DHBEMN Cc1ccc(Nc2ncnc(Nc3ccccn3)c2[N+](=O)[O-])cc1 ZINC000040646808 183113507 /nfs/dbraw/zinc/11/35/07/183113507.db2.gz ZWXXXXCMVUAFDX-UHFFFAOYSA-N 0 1 322.328 3.575 10 5 DHBEMN Cc1cccc([N+](=O)[O-])c1NCCc1nc2ccc(F)cc2[nH]1 ZINC000301737102 336326578 /nfs/dbraw/zinc/32/65/78/336326578.db2.gz VQJPGNIUSJGPOZ-UHFFFAOYSA-N 0 1 314.320 3.573 10 5 DHBEMN O=[N+]([O-])c1ccc(-c2n[nH]c(-c3ccccc3Cl)n2)cc1 ZINC000000505360 190615055 /nfs/dbraw/zinc/61/50/55/190615055.db2.gz JZXNZZRVZHWLDW-UHFFFAOYSA-N 0 1 300.705 3.700 10 5 DHBEMN Cc1cccc(Nc2ncnc(Nc3ccccn3)c2[N+](=O)[O-])c1 ZINC000040646804 183113495 /nfs/dbraw/zinc/11/34/95/183113495.db2.gz NURLMFGHBIEWQW-UHFFFAOYSA-N 0 1 322.328 3.575 10 5 DHBEMN Cc1cc([N+](=O)[O-])ccc1NCCc1nc2ccc(F)cc2[nH]1 ZINC000301713510 336325138 /nfs/dbraw/zinc/32/51/38/336325138.db2.gz IXWJPJYFXDSKNA-UHFFFAOYSA-N 0 1 314.320 3.573 10 5 DHBEMN O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccc3ncccc32)s1 ZINC000584630588 337376666 /nfs/dbraw/zinc/37/66/66/337376666.db2.gz GWNKMXJGLBRGKM-UHFFFAOYSA-N 0 1 316.298 3.856 10 5 DHBEMN O=[N+]([O-])c1ccc(Cc2nnc(-c3cccc(Cl)c3)[nH]2)cc1 ZINC000072236651 191080032 /nfs/dbraw/zinc/08/00/32/191080032.db2.gz YKMDKWCRBGJJCY-UHFFFAOYSA-N 0 1 314.732 3.624 10 5 DHBEMN CC[C@@H](N[C@H](C)c1cncc(F)c1)c1cccc([N+](=O)[O-])c1 ZINC000161625142 522940612 /nfs/dbraw/zinc/94/06/12/522940612.db2.gz XXCFKZYRDBKMLK-BDJLRTHQSA-N 0 1 303.337 3.931 10 5 DHBEMN