smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1[n-]c(COC(=O)Cn2ccc([N+](=O)[O-])n2)nc1=O ZINC001342638764 885894811 /nfs/dbraw/zinc/89/48/11/885894811.db2.gz VNEQAKQMWLIFGY-UHFFFAOYSA-N -1 1 282.216 -1.044 20 5 CABDMM O=C([C@@H]1CC1[N+](=O)[O-])N1CCN(Cc2n[nH]c(=O)[n-]2)CC1 ZINC001472957922 892407885 /nfs/dbraw/zinc/40/78/85/892407885.db2.gz IWADIJRSTUQQMO-HTQZYQBOSA-N -1 1 296.287 -1.180 20 5 CABDMM CC(CO)(CO)Cn1cc([N+](=O)[O-])c(-c2nn[n-]n2)n1 ZINC001575177858 952404264 /nfs/dbraw/zinc/40/42/64/952404264.db2.gz NHERNYRGYNTPDR-UHFFFAOYSA-N -1 1 283.248 -1.038 20 5 CABDMM COC[C@]1(C(=O)[O-])CN(C(=O)[C@@H]2CC2[N+](=O)[O-])CCO1 ZINC001604558288 973605361 /nfs/dbraw/zinc/60/53/61/973605361.db2.gz VPDRYSNWQNIWBT-XLDPMVHQSA-N -1 1 288.256 -1.020 20 5 CABDMM Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]C2C[NH2+]C2)n1 ZINC000599096987 373167666 /nfs/dbraw/zinc/16/76/66/373167666.db2.gz DAVHKCIRPIORMH-UHFFFAOYSA-N -1 1 261.263 -1.422 20 5 CABDMM NS(=O)(=O)CCNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000298867135 374074069 /nfs/dbraw/zinc/07/40/69/374074069.db2.gz FNLBURAAWSQMQK-UHFFFAOYSA-N -1 1 290.257 -1.286 20 5 CABDMM NS(=O)(=O)CCNC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000361918691 252173548 /nfs/dbraw/zinc/17/35/48/252173548.db2.gz KWANJIHJJPWWHT-UHFFFAOYSA-N -1 1 290.257 -1.286 20 5 CABDMM COC(=O)[C@@H](O)CNC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000361901659 252174439 /nfs/dbraw/zinc/17/44/39/252174439.db2.gz MCAJDVHLDIBAFY-ZETCQYMHSA-N -1 1 285.212 -1.041 20 5 CABDMM COC(=O)[C@H](O)CNC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000361901658 252174790 /nfs/dbraw/zinc/17/47/90/252174790.db2.gz MCAJDVHLDIBAFY-SSDOTTSWSA-N -1 1 285.212 -1.041 20 5 CABDMM COC(=O)[C@H](O)CNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000231210883 533362327 /nfs/dbraw/zinc/36/23/27/533362327.db2.gz CCOJZLDIYCAIPD-SSDOTTSWSA-N -1 1 285.212 -1.041 20 5 CABDMM O=C(N[C@H]1CCC(=O)NC1=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000089754262 230164370 /nfs/dbraw/zinc/16/43/70/230164370.db2.gz YYKPAPKJIFBQBL-ZETCQYMHSA-N -1 1 294.223 -1.182 20 5 CABDMM O=[N+]([O-])c1ncccc1S(=O)(=O)[N-]CCn1ncnn1 ZINC000531686850 269095678 /nfs/dbraw/zinc/09/56/78/269095678.db2.gz GPWMNWPRMSXTMH-UHFFFAOYSA-N -1 1 299.272 -1.045 20 5 CABDMM NC(=O)COCCNC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000444966676 534332664 /nfs/dbraw/zinc/33/26/64/534332664.db2.gz OXRJPUJLZAXPJG-UHFFFAOYSA-N -1 1 284.228 -1.073 20 5 CABDMM COC(=O)[C@@H](CO)NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000036816499 523588203 /nfs/dbraw/zinc/58/82/03/523588203.db2.gz LQHHTNCONUGVOC-SSDOTTSWSA-N -1 1 285.212 -1.453 20 5 CABDMM COC(=O)[C@H](CO)NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000278086456 523906937 /nfs/dbraw/zinc/90/69/37/523906937.db2.gz PQPBHEHAODUWTC-LURJTMIESA-N -1 1 285.212 -1.041 20 5 CABDMM COC[C@@H](NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O)C(N)=O ZINC000760890430 582147579 /nfs/dbraw/zinc/14/75/79/582147579.db2.gz RYOSTPRYLZISLL-SSDOTTSWSA-N -1 1 284.228 -1.075 20 5 CABDMM CNC(=O)[C@@H](O)CNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000816328393 582173889 /nfs/dbraw/zinc/17/38/89/582173889.db2.gz KMUBFQMVDXBLKU-ZETCQYMHSA-N -1 1 284.228 -1.468 20 5 CABDMM O=[N+]([O-])c1c(-c2nnn[n-]2)ccnc1NC[C@H](O)CO ZINC000826497578 582191196 /nfs/dbraw/zinc/19/11/96/582191196.db2.gz MHGXHTICOPGWAW-YFKPBYRVSA-N -1 1 281.232 -1.065 20 5 CABDMM O=[N+]([O-])c1c(-c2nn[n-]n2)ccnc1NC[C@H](O)CO ZINC000826497578 582191197 /nfs/dbraw/zinc/19/11/97/582191197.db2.gz MHGXHTICOPGWAW-YFKPBYRVSA-N -1 1 281.232 -1.065 20 5 CABDMM COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000851504231 582228816 /nfs/dbraw/zinc/22/88/16/582228816.db2.gz UDMBZUDNJMEKII-HTQZYQBOSA-N -1 1 296.301 -1.241 20 5 CABDMM COC[C@@H](CS(=O)(=O)[N-]C(=O)[C@@H]1CC1[N+](=O)[O-])OC ZINC000853209012 582233019 /nfs/dbraw/zinc/23/30/19/582233019.db2.gz FWKZHEQTIQAURE-XLPZGREQSA-N -1 1 296.301 -1.241 20 5 CABDMM O=C(CCn1cc([N+](=O)[O-])cn1)NN1CC(=O)[N-]C1=O ZINC001337935041 885728153 /nfs/dbraw/zinc/72/81/53/885728153.db2.gz SZVWPYVDNGBJLG-UHFFFAOYSA-N -1 1 282.216 -1.236 20 5 CABDMM CN(C(=O)Cn1ccc(=O)c([N+](=O)[O-])c1)c1nn[n-]n1 ZINC001470570392 892321745 /nfs/dbraw/zinc/32/17/45/892321745.db2.gz BOQGXJJNHSZBTN-UHFFFAOYSA-N -1 1 279.216 -1.067 20 5 CABDMM COC[C@@]1(C(=O)[O-])CN(C(=O)[C@@H]2CC2[N+](=O)[O-])CCO1 ZINC001604558287 973605037 /nfs/dbraw/zinc/60/50/37/973605037.db2.gz VPDRYSNWQNIWBT-SOCHQFKDSA-N -1 1 288.256 -1.020 20 5 CABDMM CN1C[C@@H](C(=O)[O-])N(C(=O)[C@@H]2CC2[N+](=O)[O-])CC1=O ZINC001598564735 993129770 /nfs/dbraw/zinc/12/97/70/993129770.db2.gz KUQTXJFDNJRAPY-QYNIQEEDSA-N -1 1 271.229 -1.595 20 5 CABDMM COC(=O)[C@@H](O)CNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000231210875 230213840 /nfs/dbraw/zinc/21/38/40/230213840.db2.gz CCOJZLDIYCAIPD-ZETCQYMHSA-N -1 1 285.212 -1.041 20 5 CABDMM CNC(=O)CNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000025266277 374021268 /nfs/dbraw/zinc/02/12/68/374021268.db2.gz PRLFOYMVNWXLNB-UHFFFAOYSA-N -1 1 254.202 -1.241 20 5 CABDMM COC(=O)[C@@H](CO)NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000278086461 523592446 /nfs/dbraw/zinc/59/24/46/523592446.db2.gz PQPBHEHAODUWTC-ZCFIWIBFSA-N -1 1 285.212 -1.041 20 5 CABDMM COC(=O)[C@H](CO)NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000036816500 523907248 /nfs/dbraw/zinc/90/72/48/523907248.db2.gz LQHHTNCONUGVOC-ZETCQYMHSA-N -1 1 285.212 -1.453 20 5 CABDMM O=C(NC(CO)CO)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000278092276 527466527 /nfs/dbraw/zinc/46/65/27/527466527.db2.gz QIKFNNIAHFUWMZ-UHFFFAOYSA-N -1 1 257.202 -1.222 20 5 CABDMM COC[C@H](NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O)C(N)=O ZINC000760890493 582147502 /nfs/dbraw/zinc/14/75/02/582147502.db2.gz RYOSTPRYLZISLL-ZETCQYMHSA-N -1 1 284.228 -1.075 20 5 CABDMM COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000842319264 582212902 /nfs/dbraw/zinc/21/29/02/582212902.db2.gz NLDOSXUTJQTHCF-RNFRBKRXSA-N -1 1 281.290 -1.409 20 5 CABDMM O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1CC1[N+](=O)[O-] ZINC000842312745 582212950 /nfs/dbraw/zinc/21/29/50/582212950.db2.gz JGTVTMTUWSLISZ-RNFRBKRXSA-N -1 1 279.274 -1.655 20 5 CABDMM O=[N+]([O-])c1ncccc1S(=O)(=O)[N-]CCn1cnnn1 ZINC000845951874 582220530 /nfs/dbraw/zinc/22/05/30/582220530.db2.gz UHULJMHLSBDZSL-UHFFFAOYSA-N -1 1 299.272 -1.045 20 5 CABDMM CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC001447644779 891735346 /nfs/dbraw/zinc/73/53/46/891735346.db2.gz KOKZIDUIECEVQA-PHDIDXHHSA-N -1 1 279.274 -1.766 20 5 CABDMM CCn1cc(S(=O)(=O)[N-][C@@H](C)C(N)=O)c([N+](=O)[O-])n1 ZINC000339049532 230238287 /nfs/dbraw/zinc/23/82/87/230238287.db2.gz OEGHCKRNYGGAKQ-YFKPBYRVSA-N -1 1 291.289 -1.037 20 5 CABDMM CCn1cc(S(=O)(=O)[N-]CCC(N)=O)c([N+](=O)[O-])n1 ZINC000339040056 372911992 /nfs/dbraw/zinc/91/19/92/372911992.db2.gz PEOOZQKHICWOME-UHFFFAOYSA-N -1 1 291.289 -1.035 20 5 CABDMM O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CC(O)(CO)C1 ZINC000597703499 373153650 /nfs/dbraw/zinc/15/36/50/373153650.db2.gz VSBFJKKYHYQTRY-UHFFFAOYSA-N -1 1 269.213 -1.125 20 5 CABDMM O=C(N[C@@H]1CCC(=O)NC1=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000089754261 373822854 /nfs/dbraw/zinc/82/28/54/373822854.db2.gz YYKPAPKJIFBQBL-SSDOTTSWSA-N -1 1 294.223 -1.182 20 5 CABDMM O=C(NC(CO)CO)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000087749964 527465060 /nfs/dbraw/zinc/46/50/60/527465060.db2.gz HPEWHFXQOXQNDM-UHFFFAOYSA-N -1 1 257.202 -1.634 20 5 CABDMM CNC(=O)[C@H](O)CNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000816328392 582173908 /nfs/dbraw/zinc/17/39/08/582173908.db2.gz KMUBFQMVDXBLKU-SSDOTTSWSA-N -1 1 284.228 -1.468 20 5 CABDMM Nc1c(-c2nn[n-]n2)cnn1C(=O)c1n[nH]cc1[N+](=O)[O-] ZINC000826395931 582190563 /nfs/dbraw/zinc/19/05/63/582190563.db2.gz ZFARDVBHVDLWEU-UHFFFAOYSA-N -1 1 290.203 -1.035 20 5 CABDMM O=[N+]([O-])c1c(-c2nnn[n-]2)ccnc1NC[C@@H](O)CO ZINC000826497577 582191243 /nfs/dbraw/zinc/19/12/43/582191243.db2.gz MHGXHTICOPGWAW-RXMQYKEDSA-N -1 1 281.232 -1.065 20 5 CABDMM O=[N+]([O-])c1c(-c2nn[n-]n2)ccnc1NC[C@@H](O)CO ZINC000826497577 582191244 /nfs/dbraw/zinc/19/12/44/582191244.db2.gz MHGXHTICOPGWAW-RXMQYKEDSA-N -1 1 281.232 -1.065 20 5 CABDMM CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000842312809 582212906 /nfs/dbraw/zinc/21/29/06/582212906.db2.gz KMYJVAIKKJOPOD-PHDIDXHHSA-N -1 1 251.264 -1.036 20 5 CABDMM CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000842329071 582212919 /nfs/dbraw/zinc/21/29/19/582212919.db2.gz AFPMAMCRUOPYBN-PHDIDXHHSA-N -1 1 280.258 -1.339 20 5 CABDMM COC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]1CC1[N+](=O)[O-])OC ZINC000853208983 582233012 /nfs/dbraw/zinc/23/30/12/582233012.db2.gz FWKZHEQTIQAURE-BWZBUEFSSA-N -1 1 296.301 -1.241 20 5 CABDMM CN(C(=O)[C@@H]1CC1[N+](=O)[O-])C1CN(Cc2n[nH]c(=O)[n-]2)C1 ZINC001042705215 782342860 /nfs/dbraw/zinc/34/28/60/782342860.db2.gz MMTYBWACRGIHHR-HTQZYQBOSA-N -1 1 296.287 -1.182 20 5 CABDMM Cn1[n-]c(COC(=O)Cn2cc([N+](=O)[O-])cn2)nc1=O ZINC001338003126 885729975 /nfs/dbraw/zinc/72/99/75/885729975.db2.gz AOBYMXYLPYRSNC-UHFFFAOYSA-N -1 1 282.216 -1.044 20 5 CABDMM CN1C[C@H](NC(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)C(=O)N1 ZINC001466409844 892224838 /nfs/dbraw/zinc/22/48/38/892224838.db2.gz LESPMGYCUHIMQO-LURJTMIESA-N -1 1 281.228 -1.230 20 5 CABDMM CN1C[C@@H](NC(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)C(=O)N1 ZINC001466409845 892226259 /nfs/dbraw/zinc/22/62/59/892226259.db2.gz LESPMGYCUHIMQO-ZCFIWIBFSA-N -1 1 281.228 -1.230 20 5 CABDMM O=C([O-])C(=O)N1CCN(C(=O)[C@@H]2CC2[N+](=O)[O-])CC1 ZINC001594826668 953943452 /nfs/dbraw/zinc/94/34/52/953943452.db2.gz FXTLBCHRZFYAGA-RNFRBKRXSA-N -1 1 271.229 -1.593 20 5 CABDMM CN1C[C@H](C(=O)[O-])N(C(=O)[C@@H]2CC2[N+](=O)[O-])CC1=O ZINC001598564734 993129869 /nfs/dbraw/zinc/12/98/69/993129869.db2.gz KUQTXJFDNJRAPY-FSDSQADBSA-N -1 1 271.229 -1.595 20 5 CABDMM COC(=O)CN(CC(=O)[O-])C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC001598860229 996668399 /nfs/dbraw/zinc/66/83/99/996668399.db2.gz RPJSJPWYPVXRHZ-PHDIDXHHSA-N -1 1 260.202 -1.262 20 5 CABDMM CCn1cc(S(=O)(=O)[N-][C@H](C)C(N)=O)c([N+](=O)[O-])n1 ZINC000339049531 230236909 /nfs/dbraw/zinc/23/69/09/230236909.db2.gz OEGHCKRNYGGAKQ-RXMQYKEDSA-N -1 1 291.289 -1.037 20 5 CABDMM O=C(c1cc([N+](=O)[O-])c[n-]c1=O)N1C[C@H](O)[C@@H](O)C1 ZINC000236572276 372986058 /nfs/dbraw/zinc/98/60/58/372986058.db2.gz FLPCNYNAVRSJMO-YUMQZZPRSA-N -1 1 269.213 -1.127 20 5 CABDMM Cn1nnc(C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cn2)n1 ZINC000593584588 373091476 /nfs/dbraw/zinc/09/14/76/373091476.db2.gz ACRROZLGZFORBW-UHFFFAOYSA-N -1 1 299.272 -1.008 20 5 CABDMM O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1C[C@H](O)[C@@H](O)C1 ZINC000600216946 374133481 /nfs/dbraw/zinc/13/34/81/374133481.db2.gz JEEJBETZVYDAAI-YUMQZZPRSA-N -1 1 269.213 -1.127 20 5 CABDMM Cn1cc([N+](=O)[O-])c(S(=O)(=O)NCC(=O)[O-])n1 ZINC000600650771 374136460 /nfs/dbraw/zinc/13/64/60/374136460.db2.gz BHBSMOVMCYSHOX-UHFFFAOYSA-N -1 1 264.219 -1.309 20 5 CABDMM O=C(c1cc([N+](=O)[O-])c[n-]c1=O)N1CCNC(=O)C1 ZINC000060481350 230159925 /nfs/dbraw/zinc/15/99/25/230159925.db2.gz ZDPCVNQRMZMJGO-UHFFFAOYSA-N -1 1 266.213 -1.145 20 5 CABDMM CCn1cc(S(=O)(=O)[N-]CC(=O)NC)c([N+](=O)[O-])n1 ZINC000754791276 582144704 /nfs/dbraw/zinc/14/47/04/582144704.db2.gz YTOPCOIQKCJZMF-UHFFFAOYSA-N -1 1 291.289 -1.165 20 5 CABDMM COC[C@@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)C(N)=O ZINC000770678972 582152398 /nfs/dbraw/zinc/15/23/98/582152398.db2.gz PTVHQEZRRBJKAI-ZCFIWIBFSA-N -1 1 284.228 -1.075 20 5 CABDMM COC[C@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)C(N)=O ZINC000770678969 582152536 /nfs/dbraw/zinc/15/25/36/582152536.db2.gz PTVHQEZRRBJKAI-LURJTMIESA-N -1 1 284.228 -1.075 20 5 CABDMM CNC(=O)[C@H](O)CNC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000816329318 582173900 /nfs/dbraw/zinc/17/39/00/582173900.db2.gz KHUWHSQKQUUSFU-SSDOTTSWSA-N -1 1 284.228 -1.468 20 5 CABDMM CNC(=O)[C@@H](O)CNC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000816329319 582173946 /nfs/dbraw/zinc/17/39/46/582173946.db2.gz KHUWHSQKQUUSFU-ZETCQYMHSA-N -1 1 284.228 -1.468 20 5 CABDMM CN(C[C@H](O)CO)c1nccc(-c2nnn[n-]2)c1[N+](=O)[O-] ZINC000825953357 582189502 /nfs/dbraw/zinc/18/95/02/582189502.db2.gz GUUZBNPHNWMOCF-LURJTMIESA-N -1 1 295.259 -1.041 20 5 CABDMM CN(C[C@H](O)CO)c1nccc(-c2nn[n-]n2)c1[N+](=O)[O-] ZINC000825953357 582189503 /nfs/dbraw/zinc/18/95/03/582189503.db2.gz GUUZBNPHNWMOCF-LURJTMIESA-N -1 1 295.259 -1.041 20 5 CABDMM O=C(NCC1CN(Cc2n[nH]c(=O)[n-]2)C1)[C@@H]1CC1[N+](=O)[O-] ZINC001031662552 656382178 /nfs/dbraw/zinc/38/21/78/656382178.db2.gz HPPZTFABVYJSBZ-HTQZYQBOSA-N -1 1 296.287 -1.277 20 5 CABDMM