smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO[N-]C(=O)c1[nH]nc(C)c1[N+](=O)[O-] ZINC000064354793 343757536 /nfs/dbraw/zinc/75/75/36/343757536.db2.gz USXYAUDNZVNJKK-UHFFFAOYSA-N -1 3 200.154 -0.082 20 5 BBBDHM NC(=O)CO[N-]C(=O)c1ccc([N+](=O)[O-])s1 ZINC000124255894 589970621 /nfs/dbraw/zinc/97/06/21/589970621.db2.gz LOQJJKXCDOUYRM-UHFFFAOYSA-N -1 3 245.216 -0.197 20 5 BBBDHM CCO[N-]C(=O)c1[nH]ncc1[N+](=O)[O-] ZINC000159326891 385872719 /nfs/dbraw/zinc/87/27/19/385872719.db2.gz AANDSYKDDQQXDD-UHFFFAOYSA-N -1 3 200.154 -0.001 20 5 BBBDHM Cc1ncc([N+](=O)[O-])n1Cc1nn[n-]n1 ZINC000197802220 411165807 /nfs/dbraw/zinc/16/58/07/411165807.db2.gz ZXAWTIJDTDHWAV-UHFFFAOYSA-N -1 3 209.169 -0.339 20 5 BBBDHM Cc1ncc([N+](=O)[O-])n1Cc1nnn[n-]1 ZINC000197802220 411165803 /nfs/dbraw/zinc/16/58/03/411165803.db2.gz ZXAWTIJDTDHWAV-UHFFFAOYSA-N -1 3 209.169 -0.339 20 5 BBBDHM CNC(=O)[C@H](CO)[N-]c1ncc([N+](=O)[O-])s1 ZINC000309426267 173304583 /nfs/dbraw/zinc/30/45/83/173304583.db2.gz FHYSTBBSDISHAL-BYPYZUCNSA-N -1 3 246.248 -0.430 20 5 BBBDHM CNC(=O)[C@@H](CO)[N-]c1ncc([N+](=O)[O-])s1 ZINC000309426270 173296583 /nfs/dbraw/zinc/29/65/83/173296583.db2.gz FHYSTBBSDISHAL-SCSAIBSYSA-N -1 3 246.248 -0.430 20 5 BBBDHM Cn1[nH]cnc1=NC(=O)c1cc([N+](=O)[O-])n[n-]1 ZINC000354954963 388384323 /nfs/dbraw/zinc/38/43/23/388384323.db2.gz VVUGDKGVVRVMPV-UHFFFAOYSA-N -1 3 237.179 -0.879 20 5 BBBDHM Cn1[nH]cnc1=NC(=O)c1cc([N+](=O)[O-])[n-]n1 ZINC000354954963 388384320 /nfs/dbraw/zinc/38/43/20/388384320.db2.gz VVUGDKGVVRVMPV-UHFFFAOYSA-N -1 3 237.179 -0.879 20 5 BBBDHM Nc1nc(=NCCN2CCC2)[n-]cc1[N+](=O)[O-] ZINC000443885753 411918073 /nfs/dbraw/zinc/91/80/73/411918073.db2.gz AVNHCFIBTPFIRH-UHFFFAOYSA-N -1 3 238.251 -0.494 20 5 BBBDHM Cc1nc([N-]C(=O)c2c[nH]nc2[N+](=O)[O-])n[nH]1 ZINC000547757567 325392891 /nfs/dbraw/zinc/39/28/91/325392891.db2.gz KAWRHZHOGWXVNS-UHFFFAOYSA-N -1 3 237.179 -0.003 20 5 BBBDHM Cn1cnnc1[N-]C(=O)c1ccc([N+](=O)[O-])cn1 ZINC000548319244 412162412 /nfs/dbraw/zinc/16/24/12/412162412.db2.gz AMSFRYAIOPTELO-UHFFFAOYSA-N -1 3 248.202 0.371 20 5 BBBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCO)nc1 ZINC000593547401 347910122 /nfs/dbraw/zinc/91/01/22/347910122.db2.gz FIWGTXXHLLIYIN-UHFFFAOYSA-N -1 3 247.232 -0.740 20 5 BBBDHM O=C1C[C@@H](Nc2cc[n-]c(=O)c2[N+](=O)[O-])CN1 ZINC000596184171 348455868 /nfs/dbraw/zinc/45/58/68/348455868.db2.gz PMBYBTGHKCZXJU-RXMQYKEDSA-N -1 3 238.203 -0.004 20 5 BBBDHM O=C1C[C@H](Nc2cc[n-]c(=O)c2[N+](=O)[O-])CN1 ZINC000596184172 348456308 /nfs/dbraw/zinc/45/63/08/348456308.db2.gz PMBYBTGHKCZXJU-YFKPBYRVSA-N -1 3 238.203 -0.004 20 5 BBBDHM CN1CN(c2cc[n-]c(=O)c2[N+](=O)[O-])CC1=O ZINC000596186752 348456801 /nfs/dbraw/zinc/45/68/01/348456801.db2.gz VRRIKUCVLNZYTF-UHFFFAOYSA-N -1 3 238.203 -0.069 20 5 BBBDHM C[C@](O)(CO)CNc1cc[n-]c(=O)c1[N+](=O)[O-] ZINC000596216534 348468622 /nfs/dbraw/zinc/46/86/22/348468622.db2.gz DZMITFHWESDXOY-SECBINFHSA-N -1 3 243.219 -0.149 20 5 BBBDHM C[C@@](O)(CO)CNc1cc[n-]c(=O)c1[N+](=O)[O-] ZINC000596216535 348468970 /nfs/dbraw/zinc/46/89/70/348468970.db2.gz DZMITFHWESDXOY-VIFPVBQESA-N -1 3 243.219 -0.149 20 5 BBBDHM COCCO[N-]C(=O)c1[nH]nc(C)c1[N+](=O)[O-] ZINC000748768194 585195261 /nfs/dbraw/zinc/19/52/61/585195261.db2.gz VIHKYQKZAHQORN-UHFFFAOYSA-N -1 3 244.207 -0.066 20 5 BBBDHM COCCO[N-]C(=O)c1[nH]ncc1[N+](=O)[O-] ZINC000764513461 585467424 /nfs/dbraw/zinc/46/74/24/585467424.db2.gz KMTJJDWXPDDCLK-UHFFFAOYSA-N -1 3 230.180 -0.374 20 5 BBBDHM CO[N-]C(=O)c1c([N+](=O)[O-])cnn1C ZINC000766784208 585508459 /nfs/dbraw/zinc/50/84/59/585508459.db2.gz SZZRXAQZVGEFRW-UHFFFAOYSA-N -1 3 200.154 -0.381 20 5 BBBDHM COCCO[N-]C(=O)c1c([N+](=O)[O-])cnn1C ZINC000767059411 585513334 /nfs/dbraw/zinc/51/33/34/585513334.db2.gz JFNONPBDHUBOHR-UHFFFAOYSA-N -1 3 244.207 -0.364 20 5 BBBDHM CCc1n[nH]c(C(=O)[N-]OCCO)c1[N+](=O)[O-] ZINC000768216136 585534236 /nfs/dbraw/zinc/53/42/36/585534236.db2.gz ORCYXRDRQPUEDP-UHFFFAOYSA-N -1 3 244.207 -0.466 20 5 BBBDHM CC(C)(O)CO[N-]C(=O)c1[nH]ncc1[N+](=O)[O-] ZINC000788220473 585919664 /nfs/dbraw/zinc/91/96/64/585919664.db2.gz WWZIHDVORGZATJ-UHFFFAOYSA-N -1 3 244.207 -0.250 20 5 BBBDHM CCO[N-]C(=O)c1c[nH]nc1[N+](=O)[O-] ZINC000788266031 585920254 /nfs/dbraw/zinc/92/02/54/585920254.db2.gz RMDNGFTWCQGLIT-UHFFFAOYSA-N -1 3 200.154 -0.001 20 5 BBBDHM COCCO[N-]C(=O)c1c[nH]nc1[N+](=O)[O-] ZINC000801628195 586267345 /nfs/dbraw/zinc/26/73/45/586267345.db2.gz MEJIWUXMLQBJBX-UHFFFAOYSA-N -1 3 230.180 -0.374 20 5 BBBDHM CC(C)(O)CO[N-]C(=O)c1c[nH]nc1[N+](=O)[O-] ZINC000834621988 587761259 /nfs/dbraw/zinc/76/12/59/587761259.db2.gz ODGGSQDHJWDMDK-UHFFFAOYSA-N -1 3 244.207 -0.250 20 5 BBBDHM CC(C)(O)CO[N-]C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000834628380 587761791 /nfs/dbraw/zinc/76/17/91/587761791.db2.gz IYFNMDVNPOKHSF-PHDIDXHHSA-N -1 3 218.209 -0.530 20 5 BBBDHM O=C([N-]OCC(F)F)[C@@H]1CC1[N+](=O)[O-] ZINC000839727123 585338784 /nfs/dbraw/zinc/33/87/84/585338784.db2.gz WBFNBJPNMWGRCM-QWWZWVQMSA-N -1 3 210.136 -0.036 20 5 BBBDHM CCOCCO[N-]C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839728710 585338827 /nfs/dbraw/zinc/33/88/27/585338827.db2.gz PRMDKURBMJROGY-RNFRBKRXSA-N -1 3 218.209 -0.264 20 5 BBBDHM COCCCO[N-]C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839764640 585339173 /nfs/dbraw/zinc/33/91/73/585339173.db2.gz DPVJGRRDOWJRFT-RNFRBKRXSA-N -1 3 218.209 -0.264 20 5 BBBDHM COC(=O)CCCO[N-]C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839777338 585341443 /nfs/dbraw/zinc/34/14/43/585341443.db2.gz QZZUUYPLACOYGW-RNFRBKRXSA-N -1 3 246.219 -0.347 20 5 BBBDHM CC(C)[C@@H](CO)O[N-]C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000840470118 645042882 /nfs/dbraw/zinc/04/28/82/645042882.db2.gz MALQLMWWEAJSPV-BWZBUEFSSA-N -1 3 232.236 -0.284 20 5 BBBDHM CC(C)[C@H](CO)O[N-]C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000840470122 645043323 /nfs/dbraw/zinc/04/33/23/645043323.db2.gz MALQLMWWEAJSPV-PRJMDXOYSA-N -1 3 232.236 -0.284 20 5 BBBDHM Nc1nccc(C(=O)[N-]OCCO)c1[N+](=O)[O-] ZINC000847756948 588329166 /nfs/dbraw/zinc/32/91/66/588329166.db2.gz QQBYRFYLZAPWLN-UHFFFAOYSA-N -1 3 242.191 -0.774 20 5 BBBDHM O=C(O[C@H]1CNOC1)c1cc([N+](=O)[O-])n[n-]1 ZINC000848058308 588350994 /nfs/dbraw/zinc/35/09/94/588350994.db2.gz UMUALMCQXOLMKQ-BYPYZUCNSA-N -1 3 228.164 -0.622 20 5 BBBDHM O=C(O[C@H]1CNOC1)c1cc([N+](=O)[O-])[n-]n1 ZINC000848058308 588350992 /nfs/dbraw/zinc/35/09/92/588350992.db2.gz UMUALMCQXOLMKQ-BYPYZUCNSA-N -1 3 228.164 -0.622 20 5 BBBDHM CC(C)(CO)O[N-]C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000857283432 588902346 /nfs/dbraw/zinc/90/23/46/588902346.db2.gz GJPOFCWSNOEBDN-PHDIDXHHSA-N -1 3 218.209 -0.530 20 5 BBBDHM CC(C)(CO)O[N-]C(=O)c1c[nH]nc1[N+](=O)[O-] ZINC000857284352 588902557 /nfs/dbraw/zinc/90/25/57/588902557.db2.gz HWLUKCFNOVWTSP-UHFFFAOYSA-N -1 3 244.207 -0.250 20 5 BBBDHM O=C([N-]N1CCOC1=O)c1cc([N+](=O)[O-])n[nH]1 ZINC000862703520 589234561 /nfs/dbraw/zinc/23/45/61/589234561.db2.gz OCPUHKDOWHAJIT-UHFFFAOYSA-N -1 3 241.163 -0.585 20 5 BBBDHM CC(=O)[N-]OCc1cn(C)nc1[N+](=O)[O-] ZINC000882964245 591487381 /nfs/dbraw/zinc/48/73/81/591487381.db2.gz XGVWJEWEOVUMCZ-UHFFFAOYSA-N -1 3 214.181 -0.104 20 5 BBBDHM