smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cccc2oc3cc([O-])c(O[C@@H]4C=CCC4)cc3c([O-])c1-2 ZINC001227310750 1096914613 /nfs/dbraw/zinc/91/46/13/1096914613.db2.gz XKPWZWJCTHENIH-SNVBAGLBSA-N -2 3 310.305 3.455 20 5 DGBDHL CC(=O)c1ccc(C(=O)[N-]c2cc(Cl)cc([N+](=O)[O-])c2[O-])o1 ZINC000515364466 435479408 /nfs/dbraw/zinc/47/94/08/435479408.db2.gz DQJBTCWFVWBOHI-UHFFFAOYSA-N -2 3 324.676 3.002 20 5 DGBDHL O=[N+]([O-])c1c([O-])cc([O-])cc1O[C@H]1CCc2cc(F)ccc21 ZINC001228975017 1097229834 /nfs/dbraw/zinc/22/98/34/1097229834.db2.gz XCKOJWIGLRBHFC-ZDUSSCGKSA-N -2 3 305.261 3.211 20 5 DGBDHL O=c1cccc2oc3cc([O-])c(O[C@H]4C=CCC4)cc3c([O-])c1-2 ZINC001227310749 1096914882 /nfs/dbraw/zinc/91/48/82/1096914882.db2.gz XKPWZWJCTHENIH-JTQLQIEISA-N -2 3 310.305 3.455 20 5 DGBDHL C[C@@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1cccc(N(C)C)c1 ZINC001228973778 1097229784 /nfs/dbraw/zinc/22/97/84/1097229784.db2.gz MCNVUJCAWQNMPN-SNVBAGLBSA-N -2 3 318.329 3.212 20 5 DGBDHL O=[N+]([O-])c1c([O-])cc([O-])cc1O[C@@H]1CCc2cc(F)ccc21 ZINC001228975016 1097230392 /nfs/dbraw/zinc/23/03/92/1097230392.db2.gz XCKOJWIGLRBHFC-CYBMUJFWSA-N -2 3 305.261 3.211 20 5 DGBDHL CC[C@H](C)Oc1c([O-])ccc2c([O-])c3c(=O)cc(O)cc-3oc21 ZINC001234752710 1098660015 /nfs/dbraw/zinc/66/00/15/1098660015.db2.gz IRHBFBMRFGNVBW-QMMMGPOBSA-N -2 3 316.309 3.240 20 5 DGBDHL O=c1nc(C=Cc2ccc(C3CCC3)cc2)c([N+](=O)[O-])c([O-])[n-]1 ZINC000453026911 434778547 /nfs/dbraw/zinc/77/85/47/434778547.db2.gz NWNLKMVNVRMOBF-RMKNXTFCSA-N -2 3 313.313 3.234 20 5 DGBDHL O=[N+]([O-])c1cc(Nc2nc3c(cccc3[O-])s2)ccc1[O-] ZINC001210392091 1093152445 /nfs/dbraw/zinc/15/24/45/1093152445.db2.gz AUKKSCZGYWGIPG-UHFFFAOYSA-N -2 3 303.299 3.359 20 5 DGBDHL C[C@@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1cccnc1Cl ZINC001228970214 1097228900 /nfs/dbraw/zinc/22/89/00/1097228900.db2.gz HMQAWHHXJVSORE-SSDOTTSWSA-N -2 3 310.693 3.194 20 5 DGBDHL Cc1cc(Cl)cc(NC(=O)c2cc([O-])cc([N+](=O)[O-])c2)c1[O-] ZINC000356584177 285397458 /nfs/dbraw/zinc/39/74/58/285397458.db2.gz WMMQUFGRELCSOE-UHFFFAOYSA-N -2 3 322.704 3.220 20 5 DGBDHL CC[C@H](C)c1cc(C(=O)[N-]c2cc([N+](=O)[O-])ccc2[O-])on1 ZINC000089530887 431869499 /nfs/dbraw/zinc/86/94/99/431869499.db2.gz XRRFVKHJMLSTKX-QMMMGPOBSA-N -2 3 305.290 3.054 20 5 DGBDHL Cc1cccc([O-])c1C(=O)Nc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC001566864339 1189927527 /nfs/dbraw/zinc/92/75/27/1189927527.db2.gz SUUGFNUURNUJMU-UHFFFAOYSA-N -2 3 322.704 3.220 20 5 DGBDHL O=C([O-])c1ccc(Nc2cccc([O-])c2Cl)cc1[N+](=O)[O-] ZINC001174508404 1097755385 /nfs/dbraw/zinc/75/53/85/1097755385.db2.gz WXBDXFDNBLEFQP-UHFFFAOYSA-N -2 3 308.677 3.396 20 5 DGBDHL Cc1cccc(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2[O-])c1[O-] ZINC001446831504 1182177743 /nfs/dbraw/zinc/17/77/43/1182177743.db2.gz YGCDJJIPUFOSGH-UHFFFAOYSA-N -2 3 322.704 3.220 20 5 DGBDHL Cc1cccc(OC[C@@H](C)Oc2cc([O-])cc([O-])c2[N+](=O)[O-])c1 ZINC001228973498 1097229884 /nfs/dbraw/zinc/22/98/84/1097229884.db2.gz JOUVPBOKHOVJMS-LLVKDONJSA-N -2 3 319.313 3.161 20 5 DGBDHL O=[N+]([O-])c1c([O-])cc([O-])cc1O[C@H]1CCc2c1nccc2Cl ZINC001228972210 1097229979 /nfs/dbraw/zinc/22/99/79/1097229979.db2.gz UUSHKUUFDFBLMQ-NSHDSACASA-N -2 3 322.704 3.121 20 5 DGBDHL COc1ccc([C@@H](C)Oc2cc([O-])cc([O-])c2[N+](=O)[O-])c(F)c1 ZINC001228972704 1097230143 /nfs/dbraw/zinc/23/01/43/1097230143.db2.gz CPVVKILKYRAWQB-MRVPVSSYSA-N -2 3 323.276 3.294 20 5 DGBDHL O=C([O-])c1cc(Nc2cccc([O-])c2Cl)cc([N+](=O)[O-])c1 ZINC001176680220 1098405997 /nfs/dbraw/zinc/40/59/97/1098405997.db2.gz SSJZSIKQTKZKQB-UHFFFAOYSA-N -2 3 308.677 3.396 20 5 DGBDHL Cc1cc(Cl)cc(NC(=O)c2ccc([N+](=O)[O-])c([O-])c2)c1[O-] ZINC000116978992 431543703 /nfs/dbraw/zinc/54/37/03/431543703.db2.gz TZVUFPVGQSVPRI-UHFFFAOYSA-N -2 3 322.704 3.220 20 5 DGBDHL COc1ccccc1[C@H](C)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228971603 1097229055 /nfs/dbraw/zinc/22/90/55/1097229055.db2.gz QSDZOQHDCHXJBR-VIFPVBQESA-N -2 3 305.286 3.155 20 5 DGBDHL Cc1ccc(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1[O-] ZINC000181311827 432121882 /nfs/dbraw/zinc/12/18/82/432121882.db2.gz QOFGDCKENDVSAA-UHFFFAOYSA-N -2 3 322.704 3.220 20 5 DGBDHL Cc1cc(Cl)cc(NC(=O)c2ccc([N+](=O)[O-])cc2[O-])c1[O-] ZINC001447077895 1182183810 /nfs/dbraw/zinc/18/38/10/1182183810.db2.gz IHKLFSLOJIAEIX-UHFFFAOYSA-N -2 3 322.704 3.220 20 5 DGBDHL Cc1cccc2c1CC[C@H]2Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228968732 1097228731 /nfs/dbraw/zinc/22/87/31/1097228731.db2.gz ONTACUCMGQZKGB-CQSZACIVSA-N -2 3 301.298 3.381 20 5 DGBDHL C[C@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1ccccc1[N+](=O)[O-] ZINC001228971940 1097229665 /nfs/dbraw/zinc/22/96/65/1097229665.db2.gz SZCWWJOQRIPAHF-QMMMGPOBSA-N -2 3 320.257 3.054 20 5 DGBDHL C[C@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1cccc(N(C)C)c1 ZINC001228973777 1097229727 /nfs/dbraw/zinc/22/97/27/1097229727.db2.gz MCNVUJCAWQNMPN-JTQLQIEISA-N -2 3 318.329 3.212 20 5 DGBDHL COc1cccc([C@@H](C)Oc2cc([O-])cc([O-])c2[N+](=O)[O-])c1 ZINC001228972529 1097230353 /nfs/dbraw/zinc/23/03/53/1097230353.db2.gz XQUONGSMGVJQFT-SECBINFHSA-N -2 3 305.286 3.155 20 5 DGBDHL O=[N+]([O-])c1cc(-c2nc3ccc(Cl)cc3[nH]2)c([O-])cc1[O-] ZINC001251083528 1105626909 /nfs/dbraw/zinc/62/69/09/1105626909.db2.gz VGGKPKLYVQZTRI-UHFFFAOYSA-N -2 3 305.677 3.203 20 5 DGBDHL O=[N+]([O-])c1cc(-c2nc3cc(F)cc(Cl)c3[nH]2)c([O-])cc1[O-] ZINC001251088173 1105628199 /nfs/dbraw/zinc/62/81/99/1105628199.db2.gz XRRXPELUQWYHPQ-UHFFFAOYSA-N -2 3 323.667 3.342 20 5 DGBDHL CC(C)c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2[O-])c([O-])c1 ZINC001138013547 1095835545 /nfs/dbraw/zinc/83/55/45/1095835545.db2.gz PWFOBESVAMRXGR-UHFFFAOYSA-N -2 3 316.313 3.382 20 5 DGBDHL O=[N+]([O-])c1c([O-])cc([O-])cc1O[C@H]1CCc2c1cc(F)cc2F ZINC001228975050 1097229693 /nfs/dbraw/zinc/22/96/93/1097229693.db2.gz XULNZGHFBQGADO-ZDUSSCGKSA-N -2 3 323.251 3.351 20 5 DGBDHL COc1ccc([C@H](C)Oc2cc([O-])cc([O-])c2[N+](=O)[O-])c(F)c1 ZINC001228972705 1097230086 /nfs/dbraw/zinc/23/00/86/1097230086.db2.gz CPVVKILKYRAWQB-QMMMGPOBSA-N -2 3 323.276 3.294 20 5 DGBDHL O=[N+]([O-])c1c([O-])cc([O-])cc1O[C@H]1CCCc2ccccc21 ZINC001228971274 1097229184 /nfs/dbraw/zinc/22/91/84/1097229184.db2.gz MSLQMWOLJNTVRI-AWEZNQCLSA-N -2 3 301.298 3.462 20 5 DGBDHL Cc1cc(NCc2ccc([O-])c(F)c2)c(C(=O)[O-])cc1[N+](=O)[O-] ZINC001607695978 1193248776 /nfs/dbraw/zinc/24/87/76/1193248776.db2.gz SAVHVQLTADVMKL-UHFFFAOYSA-N -2 3 320.276 3.058 20 5 DGBDHL C[C@H](CCc1ccccc1)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228971599 1097229339 /nfs/dbraw/zinc/22/93/39/1097229339.db2.gz QRPKGALGUZMZJD-LLVKDONJSA-N -2 3 303.314 3.406 20 5 DGBDHL Cc1ccccc1OC[C@@H](C)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228975311 1097229812 /nfs/dbraw/zinc/22/98/12/1097229812.db2.gz ZIIUSAXWNVYYCO-LLVKDONJSA-N -2 3 319.313 3.161 20 5 DGBDHL O=c1c2cccc([O-])c2oc2cc([O-])cc(OC3CC=CC3)c12 ZINC001234741652 1098657722 /nfs/dbraw/zinc/65/77/22/1098657722.db2.gz KCPPOIKHYJNRAF-UHFFFAOYSA-N -2 3 310.305 3.455 20 5 DGBDHL O=c1nc(C=Cc2csc3ccccc23)c([N+](=O)[O-])c([O-])[n-]1 ZINC000352014251 433856333 /nfs/dbraw/zinc/85/63/33/433856333.db2.gz OUJDVZOUVNXTRG-AATRIKPKSA-N -2 3 315.310 3.181 20 5 DGBDHL O=C([N-]c1cc(Cl)cc([N+](=O)[O-])c1[O-])c1cc(C2CC2)no1 ZINC000442885936 534817213 /nfs/dbraw/zinc/81/72/13/534817213.db2.gz MWNIETLYZOBGSX-UHFFFAOYSA-N -2 3 323.692 3.072 20 5 DGBDHL Cc1ccc2c(c1)CC[C@H]2Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228969004 1097229160 /nfs/dbraw/zinc/22/91/60/1097229160.db2.gz WHYCDYSSXCQOBF-CQSZACIVSA-N -2 3 301.298 3.381 20 5 DGBDHL C[C@@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1ccccc1[N+](=O)[O-] ZINC001228971939 1097229850 /nfs/dbraw/zinc/22/98/50/1097229850.db2.gz SZCWWJOQRIPAHF-MRVPVSSYSA-N -2 3 320.257 3.054 20 5 DGBDHL COc1cccc([C@H](C)Oc2cc([O-])cc([O-])c2[N+](=O)[O-])c1 ZINC001228972530 1097230188 /nfs/dbraw/zinc/23/01/88/1097230188.db2.gz XQUONGSMGVJQFT-VIFPVBQESA-N -2 3 305.286 3.155 20 5 DGBDHL C[C@@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1ccc(F)c(F)c1 ZINC001228971834 1097230289 /nfs/dbraw/zinc/23/02/89/1097230289.db2.gz SBWVPIAACZMHHA-SSDOTTSWSA-N -2 3 311.240 3.424 20 5 DGBDHL CC[C@H](C)Oc1cc([O-])cc2oc3c(O)ccc(=O)c-3c([O-])c12 ZINC001234124841 1098499674 /nfs/dbraw/zinc/49/96/74/1098499674.db2.gz LOFRAPIMPWJZLY-QMMMGPOBSA-N -2 3 316.309 3.240 20 5 DGBDHL O=[N+]([O-])c1cc([O-])cc(Nc2nc3c(cccc3[O-])s2)c1 ZINC001199801222 1102217334 /nfs/dbraw/zinc/21/73/34/1102217334.db2.gz BYILORIUVDIFAD-UHFFFAOYSA-N -2 3 303.299 3.359 20 5 DGBDHL COc1ccc([C@@H](C)Oc2cc([O-])cc([O-])c2[N+](=O)[O-])cc1 ZINC001228971246 1097229307 /nfs/dbraw/zinc/22/93/07/1097229307.db2.gz MPYPYHMQOBOQEU-SECBINFHSA-N -2 3 305.286 3.155 20 5 DGBDHL O=C1CC[C@H](Oc2cc([O-])cc([O-])c2[N+](=O)[O-])c2ccccc21 ZINC001228971903 1097230213 /nfs/dbraw/zinc/23/02/13/1097230213.db2.gz SPOVFOQGTPCFFB-AWEZNQCLSA-N -2 3 315.281 3.103 20 5 DGBDHL Cc1ccc2c(c1)CC[C@@H]2Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228969003 1097228855 /nfs/dbraw/zinc/22/88/55/1097228855.db2.gz WHYCDYSSXCQOBF-AWEZNQCLSA-N -2 3 301.298 3.381 20 5 DGBDHL O=[N+]([O-])c1c([O-])cc([O-])cc1O[C@@H]1CCCc2ccccc21 ZINC001228971276 1097229351 /nfs/dbraw/zinc/22/93/51/1097229351.db2.gz MSLQMWOLJNTVRI-CQSZACIVSA-N -2 3 301.298 3.462 20 5 DGBDHL O=[N+]([O-])c1c([O-])cc([O-])cc1O[C@@H]1CCc2c1nccc2Cl ZINC001228972209 1097230122 /nfs/dbraw/zinc/23/01/22/1097230122.db2.gz UUSHKUUFDFBLMQ-LLVKDONJSA-N -2 3 322.704 3.121 20 5 DGBDHL Cc1ccccc1OC[C@H](C)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228975315 1097230379 /nfs/dbraw/zinc/23/03/79/1097230379.db2.gz ZIIUSAXWNVYYCO-NSHDSACASA-N -2 3 319.313 3.161 20 5 DGBDHL O=c1cccc2oc3cc([O-])c(OC4CC=CC4)cc3c([O-])c1-2 ZINC001227306595 1096914652 /nfs/dbraw/zinc/91/46/52/1096914652.db2.gz KMMSCGNCVPBPIJ-UHFFFAOYSA-N -2 3 310.305 3.455 20 5 DGBDHL COc1ccc([C@H](C)Oc2cc([O-])cc([O-])c2[N+](=O)[O-])cc1 ZINC001228971250 1097228625 /nfs/dbraw/zinc/22/86/25/1097228625.db2.gz MPYPYHMQOBOQEU-VIFPVBQESA-N -2 3 305.286 3.155 20 5 DGBDHL C[C@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1c(F)cccc1F ZINC001228967975 1097229085 /nfs/dbraw/zinc/22/90/85/1097229085.db2.gz FWUUNMDMVUXAKI-ZETCQYMHSA-N -2 3 311.240 3.424 20 5 DGBDHL O=C([O-])c1cc(Nc2ccc(Cl)cc2[O-])cc([N+](=O)[O-])c1 ZINC001176680155 1098406048 /nfs/dbraw/zinc/40/60/48/1098406048.db2.gz QCOMYSHJJIABSL-UHFFFAOYSA-N -2 3 308.677 3.396 20 5 DGBDHL Cc1cc(Cl)cc(NC(=O)c2ccc([O-])c([N+](=O)[O-])c2)c1[O-] ZINC000119384591 284142208 /nfs/dbraw/zinc/14/22/08/284142208.db2.gz MKINNGKYZLGDLA-UHFFFAOYSA-N -2 3 322.704 3.220 20 5 DGBDHL C[C@@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1cccc(F)c1F ZINC001228972953 1097230165 /nfs/dbraw/zinc/23/01/65/1097230165.db2.gz FNPNUOHVZOECGR-SSDOTTSWSA-N -2 3 311.240 3.424 20 5 DGBDHL Cc1cc(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2[O-])ccc1[O-] ZINC000354493820 433116121 /nfs/dbraw/zinc/11/61/21/433116121.db2.gz UNDIZPCDPWBXSW-UHFFFAOYSA-N -2 3 322.704 3.220 20 5 DGBDHL C[C@@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC001228972614 1097230255 /nfs/dbraw/zinc/23/02/55/1097230255.db2.gz AOUNRKPYTCREBF-MRVPVSSYSA-N -2 3 320.257 3.054 20 5 DGBDHL O=C([N-]c1cc(Cl)cc([N+](=O)[O-])c1[O-])c1coc(C2CC2)n1 ZINC000614459605 400903599 /nfs/dbraw/zinc/90/35/99/400903599.db2.gz YUDTUXDTOZVLPX-UHFFFAOYSA-N -2 3 323.692 3.072 20 5 DGBDHL O=C([N-]c1cc(Cl)cc([N+](=O)[O-])c1[O-])c1ocnc1C1CC1 ZINC000565977642 315301273 /nfs/dbraw/zinc/30/12/73/315301273.db2.gz LHXPBQGBAAKJDG-UHFFFAOYSA-N -2 3 323.692 3.072 20 5 DGBDHL Cc1cccc2c1[C@@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])CC2 ZINC001228967810 1097228757 /nfs/dbraw/zinc/22/87/57/1097228757.db2.gz BSWNJZMBRBFUKI-ZDUSSCGKSA-N -2 3 301.298 3.381 20 5 DGBDHL Cc1ccc2c(c1)[C@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])CC2 ZINC001228968830 1097228809 /nfs/dbraw/zinc/22/88/09/1097228809.db2.gz RAILJGHJJXPQMC-CQSZACIVSA-N -2 3 301.298 3.381 20 5 DGBDHL C[C@@H](CCc1ccccc1)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228971601 1097229242 /nfs/dbraw/zinc/22/92/42/1097229242.db2.gz QRPKGALGUZMZJD-NSHDSACASA-N -2 3 303.314 3.406 20 5 DGBDHL Cc1ccc([O-])c(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC001546162525 1183260782 /nfs/dbraw/zinc/26/07/82/1183260782.db2.gz MPLOXDCLHPLZST-UHFFFAOYSA-N -2 3 322.704 3.220 20 5 DGBDHL C[C@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1cccnc1Cl ZINC001228970215 1097229275 /nfs/dbraw/zinc/22/92/75/1097229275.db2.gz HMQAWHHXJVSORE-ZETCQYMHSA-N -2 3 310.693 3.194 20 5 DGBDHL C[C@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1ccc(F)c(F)c1 ZINC001228971836 1097229956 /nfs/dbraw/zinc/22/99/56/1097229956.db2.gz SBWVPIAACZMHHA-ZETCQYMHSA-N -2 3 311.240 3.424 20 5 DGBDHL Cc1ccc(OC[C@@H](C)Oc2cc([O-])cc([O-])c2[N+](=O)[O-])cc1 ZINC001228973505 1097230314 /nfs/dbraw/zinc/23/03/14/1097230314.db2.gz JTDGESGAZXZOFN-LLVKDONJSA-N -2 3 319.313 3.161 20 5 DGBDHL O=C([O-])c1ccc(Nc2ccc(Cl)cc2[O-])cc1[N+](=O)[O-] ZINC001174505164 1097754609 /nfs/dbraw/zinc/75/46/09/1097754609.db2.gz RTSUOFKEWDREJO-UHFFFAOYSA-N -2 3 308.677 3.396 20 5 DGBDHL C[C@@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1c(F)cccc1F ZINC001228967973 1097228635 /nfs/dbraw/zinc/22/86/35/1097228635.db2.gz FWUUNMDMVUXAKI-SSDOTTSWSA-N -2 3 311.240 3.424 20 5 DGBDHL CC[C@@H](C)Oc1c([O-])ccc2c([O-])c3c(=O)cc(O)cc-3oc21 ZINC001234750265 1098659607 /nfs/dbraw/zinc/65/96/07/1098659607.db2.gz IRHBFBMRFGNVBW-MRVPVSSYSA-N -2 3 316.309 3.240 20 5 DGBDHL CSc1ccc2nc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])[nH]c2c1 ZINC001251087773 1105627863 /nfs/dbraw/zinc/62/78/63/1105627863.db2.gz RCASFQPSUKEBLD-UHFFFAOYSA-N -2 3 317.326 3.271 20 5 DGBDHL Cc1cccc(OC[C@H](C)Oc2cc([O-])cc([O-])c2[N+](=O)[O-])c1 ZINC001228973499 1097229937 /nfs/dbraw/zinc/22/99/37/1097229937.db2.gz JOUVPBOKHOVJMS-NSHDSACASA-N -2 3 319.313 3.161 20 5 DGBDHL O=[N+]([O-])c1c([O-])cc([O-])cc1O[C@@H]1CCc2c1cc(F)cc2F ZINC001228975049 1097230201 /nfs/dbraw/zinc/23/02/01/1097230201.db2.gz XULNZGHFBQGADO-CYBMUJFWSA-N -2 3 323.251 3.351 20 5 DGBDHL Cc1ccc(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2[O-])c([O-])c1 ZINC001295615458 1091602928 /nfs/dbraw/zinc/60/29/28/1091602928.db2.gz ZZIIWAILTYYGLM-UHFFFAOYSA-N -2 3 322.704 3.220 20 5 DGBDHL Cc1cccc2c1CC[C@@H]2Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228968731 1097229038 /nfs/dbraw/zinc/22/90/38/1097229038.db2.gz ONTACUCMGQZKGB-AWEZNQCLSA-N -2 3 301.298 3.381 20 5 DGBDHL O=C([O-])c1cc(Nc2c([O-])cccc2Cl)cc([N+](=O)[O-])c1 ZINC001176679023 1098405058 /nfs/dbraw/zinc/40/50/58/1098405058.db2.gz FFPUDWTZNLHWBC-UHFFFAOYSA-N -2 3 308.677 3.396 20 5 DGBDHL COc1cc([O-])cc2oc3cc([O-])c(OC(C)C)cc3c(=O)c12 ZINC001234798151 1098667151 /nfs/dbraw/zinc/66/71/51/1098667151.db2.gz GIFGQVTWDSMKAL-UHFFFAOYSA-N -2 3 316.309 3.153 20 5 DGBDHL Cc1ccc2c(c1)[C@@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])CC2 ZINC001228968829 1097229127 /nfs/dbraw/zinc/22/91/27/1097229127.db2.gz RAILJGHJJXPQMC-AWEZNQCLSA-N -2 3 301.298 3.381 20 5 DGBDHL CCC(CC)c1cc(C(=O)[N-]c2cc([N+](=O)[O-])ccc2[O-])on1 ZINC000089531756 431869561 /nfs/dbraw/zinc/86/95/61/431869561.db2.gz KDILITKINBPXKG-UHFFFAOYSA-N -2 3 319.317 3.444 20 5 DGBDHL C[C@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1cccc(F)c1F ZINC001228972956 1097229856 /nfs/dbraw/zinc/22/98/56/1097229856.db2.gz FNPNUOHVZOECGR-ZETCQYMHSA-N -2 3 311.240 3.424 20 5 DGBDHL COc1c([O-])ccc2c(=O)c3c(OC(C)C)cc([O-])cc3oc21 ZINC001234750046 1098658609 /nfs/dbraw/zinc/65/86/09/1098658609.db2.gz WCXXMKXDVHAJPY-UHFFFAOYSA-N -2 3 316.309 3.153 20 5 DGBDHL CC[C@@H](C)c1cc(C(=O)[N-]c2cc([N+](=O)[O-])ccc2[O-])on1 ZINC000089530886 431869429 /nfs/dbraw/zinc/86/94/29/431869429.db2.gz XRRFVKHJMLSTKX-MRVPVSSYSA-N -2 3 305.290 3.054 20 5 DGBDHL O=[N+]([O-])c1ccc(-c2nc(-c3ccc([O-])c4ccccc34)no2)[n-]1 ZINC000436618891 434039350 /nfs/dbraw/zinc/03/93/50/434039350.db2.gz PDHMOYVKVYGURS-UHFFFAOYSA-N -2 3 322.280 3.499 20 5 DGBDHL O=c1c2cccc([O-])c2oc2cc([O-])cc(O[C@H]3C=CCC3)c12 ZINC001234740870 1098657774 /nfs/dbraw/zinc/65/77/74/1098657774.db2.gz BVSDCQHRMSQDEE-NSHDSACASA-N -2 3 310.305 3.455 20 5 DGBDHL O=c1c2cccc([O-])c2oc2cc([O-])cc(O[C@@H]3C=CCC3)c12 ZINC001234740868 1098658180 /nfs/dbraw/zinc/65/81/80/1098658180.db2.gz BVSDCQHRMSQDEE-LLVKDONJSA-N -2 3 310.305 3.455 20 5 DGBDHL O=C([N-]c1cc(Cl)cc([N+](=O)[O-])c1[O-])c1conc1C1CC1 ZINC000343857609 254196662 /nfs/dbraw/zinc/19/66/62/254196662.db2.gz DBCLBXYADSGRGC-UHFFFAOYSA-N -2 3 323.692 3.072 20 5 DGBDHL O=c1nc(C=Cc2csc3ccccc23)c([N+](=O)[O-])c([O-])[n-]1 ZINC000352014257 433859434 /nfs/dbraw/zinc/85/94/34/433859434.db2.gz OUJDVZOUVNXTRG-WAYWQWQTSA-N -2 3 315.310 3.181 20 5 DGBDHL COc1ccccc1[C@@H](C)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228971602 1097229258 /nfs/dbraw/zinc/22/92/58/1097229258.db2.gz QSDZOQHDCHXJBR-SECBINFHSA-N -2 3 305.286 3.155 20 5 DGBDHL CC1(C)CC(Oc2cc([O-])cc([O-])c2[N+](=O)[O-])CC(C)(C)O1 ZINC001228974097 1097229946 /nfs/dbraw/zinc/22/99/46/1097229946.db2.gz PJYVWGRYABWYBP-UHFFFAOYSA-N -2 3 311.334 3.121 20 5 DGBDHL Cc1ccc(OC[C@H](C)Oc2cc([O-])cc([O-])c2[N+](=O)[O-])cc1 ZINC001228973506 1097230000 /nfs/dbraw/zinc/23/00/00/1097230000.db2.gz JTDGESGAZXZOFN-NSHDSACASA-N -2 3 319.313 3.161 20 5 DGBDHL O=[N+]([O-])c1cc(-c2nc3cc(Cl)c(F)cc3[nH]2)c([O-])cc1[O-] ZINC001251083191 1105626872 /nfs/dbraw/zinc/62/68/72/1105626872.db2.gz QVGPCIFIPBVCIV-UHFFFAOYSA-N -2 3 323.667 3.342 20 5 DGBDHL Cc1cccc2c1[C@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])CC2 ZINC001228967809 1097228825 /nfs/dbraw/zinc/22/88/25/1097228825.db2.gz BSWNJZMBRBFUKI-CYBMUJFWSA-N -2 3 301.298 3.381 20 5 DGBDHL O=C1CC[C@@H](Oc2cc([O-])cc([O-])c2[N+](=O)[O-])c2ccccc21 ZINC001228971906 1097230235 /nfs/dbraw/zinc/23/02/35/1097230235.db2.gz SPOVFOQGTPCFFB-CQSZACIVSA-N -2 3 315.281 3.103 20 5 DGBDHL C[C@H](Oc1cc([O-])cc([O-])c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC001228972615 1097230367 /nfs/dbraw/zinc/23/03/67/1097230367.db2.gz AOUNRKPYTCREBF-QMMMGPOBSA-N -2 3 320.257 3.054 20 5 DGBDHL O=C([O-])c1ccc(Nc2cc([O-])c(F)cc2F)cc1[N+](=O)[O-] ZINC001174504388 1097754021 /nfs/dbraw/zinc/75/40/21/1097754021.db2.gz BYTXPGSNROYTDH-UHFFFAOYSA-N -2 3 310.212 3.020 20 5 DGBDHL O=C([O-])c1cc(Nc2cc([O-])c(F)cc2F)cc([N+](=O)[O-])c1 ZINC001176677383 1098404441 /nfs/dbraw/zinc/40/44/41/1098404441.db2.gz VSJJYTGDKFMMAY-UHFFFAOYSA-N -2 3 310.212 3.020 20 5 DGBDHL CC[C@@H](C)Oc1cc([O-])cc2oc3c(O)ccc(=O)c-3c([O-])c12 ZINC001234124839 1098499648 /nfs/dbraw/zinc/49/96/48/1098499648.db2.gz LOFRAPIMPWJZLY-MRVPVSSYSA-N -2 3 316.309 3.240 20 5 DGBDHL O=c1nc(C=Cc2ccc(C3CCC3)cc2)c([N+](=O)[O-])c([O-])[n-]1 ZINC000453026912 434777614 /nfs/dbraw/zinc/77/76/14/434777614.db2.gz NWNLKMVNVRMOBF-TWGQIWQCSA-N -2 3 313.313 3.234 20 5 DGBDHL O=C([O-])c1ccc(Nc2c([O-])cccc2Cl)cc1[N+](=O)[O-] ZINC001174505162 1097754961 /nfs/dbraw/zinc/75/49/61/1097754961.db2.gz RTJCYZDAMGGJMD-UHFFFAOYSA-N -2 3 308.677 3.396 20 5 DGBDHL