smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([N+](=O)[O-])c(C(=O)N2CC[C@@]3(C2)CCCN(C)C3)c1 ZINC000063527736 184285016 /nfs/dbraw/zinc/28/50/16/184285016.db2.gz VGOOEIAZLFZIRF-KRWDZBQOSA-N 0 3 317.389 2.461 40 5 DEBBHN CC(=O)CCC(CCC[C@@H](CCC(C)=O)[N+](=O)[O-])[N+](=O)[O-] ZINC000001595442 401709175 /nfs/dbraw/zinc/70/91/75/401709175.db2.gz UFIRUAZYPUGOBZ-STQMWFEESA-N 0 3 302.327 2.186 40 5 DEBBHN Cc1ccc(CN2CCO[C@@]3(CCCN(C)C3)C2)cc1[N+](=O)[O-] ZINC000096157088 402062507 /nfs/dbraw/zinc/06/25/07/402062507.db2.gz WEJOEAOQIXZCMS-QGZVFWFLSA-N 0 3 319.405 2.200 40 5 DEBBHN CC(=O)N1CCC2(C1)CCN(Cc1cccc([N+](=O)[O-])c1)CC2 ZINC000096268662 402076144 /nfs/dbraw/zinc/07/61/44/402076144.db2.gz JBEOGMDYJLTANS-UHFFFAOYSA-N 0 3 317.389 2.429 40 5 DEBBHN N[C@H](c1nc(Cc2ccc([N+](=O)[O-])cc2)n[nH]1)c1ccccc1 ZINC000095533454 402034127 /nfs/dbraw/zinc/03/41/27/402034127.db2.gz ACULLFMEEVVNPB-HNNXBMFYSA-N 0 3 309.329 2.352 40 5 DEBBHN N[C@H](c1n[nH]c(Cc2ccc([N+](=O)[O-])cc2)n1)c1ccccc1 ZINC000095533454 402034129 /nfs/dbraw/zinc/03/41/29/402034129.db2.gz ACULLFMEEVVNPB-HNNXBMFYSA-N 0 3 309.329 2.352 40 5 DEBBHN N[C@H](c1nnc(Cc2ccc([N+](=O)[O-])cc2)[nH]1)c1ccccc1 ZINC000095533454 402034130 /nfs/dbraw/zinc/03/41/30/402034130.db2.gz ACULLFMEEVVNPB-HNNXBMFYSA-N 0 3 309.329 2.352 40 5 DEBBHN Cc1ccc(CN2CCO[C@]3(CCCN(C)C3)C2)cc1[N+](=O)[O-] ZINC000096157087 402062851 /nfs/dbraw/zinc/06/28/51/402062851.db2.gz WEJOEAOQIXZCMS-KRWDZBQOSA-N 0 3 319.405 2.200 40 5 DEBBHN CCOC(=O)[C@H](C[N+](=O)[O-])[C@H]1CCCN(Cc2ccccc2)C1 ZINC000091302932 193035121 /nfs/dbraw/zinc/03/51/21/193035121.db2.gz IGSPOQYRPVORNS-JKSUJKDBSA-N 0 3 320.389 2.355 40 5 DEBBHN O=[N+]([O-])c1ccc(OC[C@H](O)CNCc2ccccc2)cc1 ZINC000026897969 401842943 /nfs/dbraw/zinc/84/29/43/401842943.db2.gz JEZGVYQHDSVFFU-OAHLLOKOSA-N 0 3 302.330 2.124 40 5 DEBBHN CCOC(=O)[C@@H](C[N+](=O)[O-])[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000091302929 193035800 /nfs/dbraw/zinc/03/58/00/193035800.db2.gz IGSPOQYRPVORNS-CVEARBPZSA-N 0 3 320.389 2.355 40 5 DEBBHN Cc1ccc(C(=O)N2CCC[C@@]3(CCN(C)C3)C2)cc1[N+](=O)[O-] ZINC000063527721 184284592 /nfs/dbraw/zinc/28/45/92/184284592.db2.gz QWEMSSQYIKWBIB-KRWDZBQOSA-N 0 3 317.389 2.461 40 5 DEBBHN O=[N+]([O-])c1ccc(OC[C@@H](O)CNCc2ccccc2)cc1 ZINC000026897966 401842611 /nfs/dbraw/zinc/84/26/11/401842611.db2.gz JEZGVYQHDSVFFU-HNNXBMFYSA-N 0 3 302.330 2.124 40 5 DEBBHN O=C(OCCN1CCCCC1)c1noc2cc([N+](=O)[O-])ccc21 ZINC000001670690 401709588 /nfs/dbraw/zinc/70/95/88/401709588.db2.gz QKIRKVIHSHBSKD-UHFFFAOYSA-N 0 3 319.317 2.379 40 5 DEBBHN CCOC(=O)[C@H](C[N+](=O)[O-])[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000091302930 193035950 /nfs/dbraw/zinc/03/59/50/193035950.db2.gz IGSPOQYRPVORNS-HZPDHXFCSA-N 0 3 320.389 2.355 40 5 DEBBHN CC(=O)N1CCC[C@@]2(CCN(Cc3ccc([N+](=O)[O-])cc3)C2)C1 ZINC000063527634 184285006 /nfs/dbraw/zinc/28/50/06/184285006.db2.gz IWVIAQLHDJJNHR-KRWDZBQOSA-N 0 3 317.389 2.429 40 5 DEBBHN CC(=O)N1CCC[C@]2(CCN(Cc3ccc([N+](=O)[O-])cc3)C2)C1 ZINC000063527633 184284677 /nfs/dbraw/zinc/28/46/77/184284677.db2.gz IWVIAQLHDJJNHR-QGZVFWFLSA-N 0 3 317.389 2.429 40 5 DEBBHN CN(C)CCNC(=O)c1cccc2nc3cccc(F)c3nc21 ZINC000005541376 257231515 /nfs/dbraw/zinc/23/15/15/257231515.db2.gz DDUMHFXTQIMXFR-UHFFFAOYSA-N 0 3 312.348 2.214 40 5 DEBBHN CN(C)CCNc1ccc2ncn3c2c1c(=O)c1cc(O)ccc13 ZINC000005502555 181250371 /nfs/dbraw/zinc/25/03/71/181250371.db2.gz QKYXFJYABODRFA-UHFFFAOYSA-N 0 3 322.368 2.118 40 5 in-vivo DEBBHN CN1CCC(NC(=O)CSCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000216929099 402289888 /nfs/dbraw/zinc/28/98/88/402289888.db2.gz VZMJGSPTTVLBLV-UHFFFAOYSA-N 0 3 323.418 2.038 40 5 DEBBHN COc1ccc([N+](=O)[O-])cc1NC(=O)CC1CCN(C)CC1 ZINC000216894964 201502333 /nfs/dbraw/zinc/50/23/33/201502333.db2.gz RLUUPPHQPQDAIB-UHFFFAOYSA-N 0 3 307.350 2.274 40 5 DEBBHN CC(=O)N1CCC2(CCN(Cc3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC000063527697 184284989 /nfs/dbraw/zinc/28/49/89/184284989.db2.gz KSMFGXSGEJHMMF-UHFFFAOYSA-N 0 3 317.389 2.429 40 5 DEBBHN Cc1ccc([N+](=O)[O-])c(C(=O)N2CC[C@]3(C2)CCCN(C)C3)c1 ZINC000063527737 184285153 /nfs/dbraw/zinc/28/51/53/184285153.db2.gz VGOOEIAZLFZIRF-QGZVFWFLSA-N 0 3 317.389 2.461 40 5 DEBBHN CCN(CC)CCOC(=O)c1noc2cc([N+](=O)[O-])ccc21 ZINC000001670688 401709712 /nfs/dbraw/zinc/70/97/12/401709712.db2.gz SAPHHEAGRUSZJW-UHFFFAOYSA-N 0 3 307.306 2.235 40 5 DEBBHN C[C@H]1CNCCN1c1ccc(Br)cc1[N+](=O)[O-] ZINC000054375155 402067349 /nfs/dbraw/zinc/06/73/49/402067349.db2.gz TZORVANCTACDBO-QMMMGPOBSA-N 0 3 300.156 2.155 40 5 DEBBHN O=C(NCCN1CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000016384526 333199617 /nfs/dbraw/zinc/19/96/17/333199617.db2.gz ZQXUYEXNRJEUDX-UHFFFAOYSA-N 0 3 311.769 2.464 40 5 DEBBHN N[C@@H](c1nc(Cc2ccc([N+](=O)[O-])cc2)n[nH]1)c1ccccc1 ZINC000095533455 402034158 /nfs/dbraw/zinc/03/41/58/402034158.db2.gz ACULLFMEEVVNPB-OAHLLOKOSA-N 0 3 309.329 2.352 40 5 DEBBHN N[C@@H](c1n[nH]c(Cc2ccc([N+](=O)[O-])cc2)n1)c1ccccc1 ZINC000095533455 402034159 /nfs/dbraw/zinc/03/41/59/402034159.db2.gz ACULLFMEEVVNPB-OAHLLOKOSA-N 0 3 309.329 2.352 40 5 DEBBHN N[C@@H](c1nnc(Cc2ccc([N+](=O)[O-])cc2)[nH]1)c1ccccc1 ZINC000095533455 402034160 /nfs/dbraw/zinc/03/41/60/402034160.db2.gz ACULLFMEEVVNPB-OAHLLOKOSA-N 0 3 309.329 2.352 40 5 DEBBHN C[C@@H]1CNCCN1c1ccc(Br)cc1[N+](=O)[O-] ZINC000054375153 297104165 /nfs/dbraw/zinc/10/41/65/297104165.db2.gz TZORVANCTACDBO-MRVPVSSYSA-N 0 3 300.156 2.155 40 5 DEBBHN Cc1ccc2c(c1)c(=O)c1c3c(ccc1NCCN(C)C)nnn32 ZINC000005732916 401731147 /nfs/dbraw/zinc/73/11/47/401731147.db2.gz VOKYJMLZEOIPFL-UHFFFAOYSA-N 0 3 321.384 2.116 40 5 DEBBHN Cc1ccc(C(=O)N2CCC[C@]3(CCN(C)C3)C2)cc1[N+](=O)[O-] ZINC000063527720 184284576 /nfs/dbraw/zinc/28/45/76/184284576.db2.gz QWEMSSQYIKWBIB-QGZVFWFLSA-N 0 3 317.389 2.461 40 5 DEBBHN CCOC(=O)[C@@H](C[N+](=O)[O-])[C@H]1CCCN(Cc2ccccc2)C1 ZINC000091302931 193035886 /nfs/dbraw/zinc/03/58/86/193035886.db2.gz IGSPOQYRPVORNS-HOTGVXAUSA-N 0 3 320.389 2.355 40 5 DEBBHN CC(=O)CCC(CCC[C@H](CCC(C)=O)[N+](=O)[O-])[N+](=O)[O-] ZINC000001595443 401709132 /nfs/dbraw/zinc/70/91/32/401709132.db2.gz UFIRUAZYPUGOBZ-CHWSQXEVSA-N 0 3 302.327 2.186 40 5 DEBBHN