smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cccc(NCc2ccccc2OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000408611105 231079877 /nfs/dbraw/zinc/07/98/77/231079877.db2.gz QIDKZIDITQVMEI-UHFFFAOYSA-N -1 0 378.384 4.484 40 5 GIBBRM O=C(NC(=S)Nc1ccccc1[S-])c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000408622420 231084185 /nfs/dbraw/zinc/08/41/85/231084185.db2.gz PGTYGXDXZGBLIM-UHFFFAOYSA-N -1 0 399.453 4.270 40 5 GIBBRM O=C1S/C(=C/c2cc([O-])ccc2[N+](=O)[O-])C(=O)N1c1ccc(Cl)cc1 ZINC000409188917 534821957 /nfs/dbraw/zinc/82/19/57/534821957.db2.gz KMAKMDPGTMTITR-RIYZIHGNSA-N -1 0 376.777 4.195 40 5 GIBBRM COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)c(Cl)c1Cl ZINC000006362249 817682652 /nfs/dbraw/zinc/68/26/52/817682652.db2.gz XWROMWMLJMPTBR-UHFFFAOYSA-N -1 0 391.232 4.019 40 5 GIBBRM O=C([O-])c1cc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)ccc1Cl ZINC000020140430 818615295 /nfs/dbraw/zinc/61/52/95/818615295.db2.gz KDCLPSPVSSVTPY-UHFFFAOYSA-N -1 0 386.747 4.459 40 5 GIBBRM COc1ccc(-c2ccc(C(=O)Nc3cccc(C(=O)[O-])c3C)o2)c([N+](=O)[O-])c1 ZINC000020140650 818615363 /nfs/dbraw/zinc/61/53/63/818615363.db2.gz ZQFMJIXDDXJAGH-UHFFFAOYSA-N -1 0 396.355 4.122 40 5 GIBBRM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1cccc(OCCc2ccccc2)c1 ZINC000223643547 206004954 /nfs/dbraw/zinc/00/49/54/206004954.db2.gz DGCAVJACADRUQR-UHFFFAOYSA-N -1 0 398.440 4.017 40 5 GIBBRM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]S(=O)(=O)/C=C/c2ccccc2)c2ccccc21 ZINC000005497562 204136588 /nfs/dbraw/zinc/13/65/88/204136588.db2.gz ZNYPVOGTZADIMC-ZHACJKMWSA-N -1 0 399.384 4.069 40 5 GIBBRM CCc1nnc(S/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)[O-])o1 ZINC000213413345 570925498 /nfs/dbraw/zinc/92/54/98/570925498.db2.gz SRGWIXLGOSINJU-ZROIWOOFSA-N -1 0 387.373 4.018 40 5 GIBBRM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)c1 ZINC000020454837 818622260 /nfs/dbraw/zinc/62/22/60/818622260.db2.gz BJRDIZSJFQXBBP-UHFFFAOYSA-N -1 0 394.758 4.209 40 5 GIBBRM Cc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)cccc1C(=O)[O-] ZINC000020142828 221474831 /nfs/dbraw/zinc/47/48/31/221474831.db2.gz LZGLBDKKYRJCQT-UHFFFAOYSA-N -1 0 397.431 4.090 40 5 GIBBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)cc1C(F)(F)F ZINC000014396671 570882809 /nfs/dbraw/zinc/88/28/09/570882809.db2.gz ZYQANLLZODXOEZ-UHFFFAOYSA-N -1 0 394.758 4.376 40 5 GIBBRM O=c1[n-]c(-c2ccc([N+](=O)[O-])cc2)nn1-c1c(Cl)cc(Cl)cc1Cl ZINC000015444194 570935170 /nfs/dbraw/zinc/93/51/70/570935170.db2.gz BOWMLVJPJWLAJX-UHFFFAOYSA-N -1 0 385.594 4.096 40 5 GIBBRM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccccc2Oc2ccccc2)c1 ZINC000020111097 818614050 /nfs/dbraw/zinc/61/40/50/818614050.db2.gz IFCUTHKYEICSLK-UHFFFAOYSA-N -1 0 384.413 4.329 40 5 GIBBRM CCCC[C@@H](C(=O)[O-])c1nc(-c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1 ZINC000005793182 204151719 /nfs/dbraw/zinc/15/17/19/204151719.db2.gz OCFYWUWWSCOPAX-QGZVFWFLSA-N -1 0 380.404 4.201 40 5 GIBBRM COc1cc([O-])c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1 ZINC000261507446 206184113 /nfs/dbraw/zinc/18/41/13/206184113.db2.gz IRMHLFZSBRXYOC-UHFFFAOYSA-N -1 0 391.387 4.001 40 5 GIBBRM O=C1S/C(=C/c2cccc([N+](=O)[O-])c2[O-])C(=O)N1c1ccc(Cl)cc1 ZINC000409195874 534824069 /nfs/dbraw/zinc/82/40/69/534824069.db2.gz WSZGFMHPPMDVTC-MDWZMJQESA-N -1 0 376.777 4.195 40 5 GIBBRM CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc([N+](=O)[O-])c1[O-] ZINC000408558522 528335888 /nfs/dbraw/zinc/33/58/88/528335888.db2.gz USDKUXZNRXUYLF-KRWDZBQOSA-N -1 0 394.836 4.131 40 5 GIBBRM CCc1nnc(S/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)[O-])o1 ZINC000213410818 570924615 /nfs/dbraw/zinc/92/46/15/570924615.db2.gz NTYPXRZWAGCLGV-ZROIWOOFSA-N -1 0 387.373 4.018 40 5 GIBBRM Cc1nnc(S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C(=O)[O-])o1 ZINC000211528437 570976025 /nfs/dbraw/zinc/97/60/25/570976025.db2.gz UNOBCZHVGTVTLM-NVNXTCNLSA-N -1 0 387.373 4.072 40 5 GIBBRM COc1cc([N-]S(=O)(=O)c2ccccc2)c2nc3ccc(Cl)cc3nc2c1 ZINC000005485954 204135769 /nfs/dbraw/zinc/13/57/69/204135769.db2.gz HAPBQOGBOVGGOS-UHFFFAOYSA-N -1 0 399.859 4.246 40 5 GIBBRM O=C([O-])/C=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000006472309 206219578 /nfs/dbraw/zinc/21/95/78/206219578.db2.gz SZUIAWAAVRAUMI-XBXARRHUSA-N -1 0 378.178 4.034 40 5 GIBBRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)cc1[N+](=O)[O-] ZINC000006328369 570742859 /nfs/dbraw/zinc/74/28/59/570742859.db2.gz GJVBXUJJPPDOFF-UHFFFAOYSA-N -1 0 384.413 4.496 40 5 GIBBRM Cc1nnc(S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)C(=O)[O-])o1 ZINC000211528885 570975945 /nfs/dbraw/zinc/97/59/45/570975945.db2.gz DVKKQBPHSSUIHJ-NVNXTCNLSA-N -1 0 387.373 4.072 40 5 GIBBRM Cc1nnc(S/C(=C\c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)C(=O)[O-])o1 ZINC000211527901 570975992 /nfs/dbraw/zinc/97/59/92/570975992.db2.gz SJHMZQGAFHUPIK-NVNXTCNLSA-N -1 0 387.373 4.072 40 5 GIBBRM Cc1ccc(-c2ccc(C(=O)Nc3ccc(CC(=O)[O-])cc3)o2)c([N+](=O)[O-])c1 ZINC000020140587 207178812 /nfs/dbraw/zinc/17/88/12/207178812.db2.gz XPDKBBDJVHNDEM-UHFFFAOYSA-N -1 0 380.356 4.043 40 5 GIBBRM Cc1nnc(S/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)C(=O)[O-])o1 ZINC000211528327 570975842 /nfs/dbraw/zinc/97/58/42/570975842.db2.gz BHSJVABQHXQFNQ-NVNXTCNLSA-N -1 0 387.373 4.072 40 5 GIBBRM Cc1cc(C(=O)[O-])ccc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)CC1 ZINC000020142832 207179979 /nfs/dbraw/zinc/17/99/79/207179979.db2.gz IVCZQCZEUABWCZ-UHFFFAOYSA-N -1 0 397.431 4.090 40 5 GIBBRM Cc1ccc(C(=O)[O-])cc1NC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1 ZINC000020142628 207180500 /nfs/dbraw/zinc/18/05/00/207180500.db2.gz WEAHLVZGUDVRHO-UHFFFAOYSA-N -1 0 397.431 4.090 40 5 GIBBRM COc1ccc(-c2ccc(C(=O)Nc3ccc(C(=O)[O-])cc3C)o2)c([N+](=O)[O-])c1 ZINC000020140653 207179226 /nfs/dbraw/zinc/17/92/26/207179226.db2.gz GRSBACGLPPDBDN-UHFFFAOYSA-N -1 0 396.355 4.122 40 5 GIBBRM O=C([O-])c1cccnc1Sc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-] ZINC000006884947 570674330 /nfs/dbraw/zinc/67/43/30/570674330.db2.gz LDBVEQYVPPMMNX-UHFFFAOYSA-N -1 0 380.381 4.070 40 5 GIBBRM O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(C(=O)[O-])cc1 ZINC000005869257 570797959 /nfs/dbraw/zinc/79/79/59/570797959.db2.gz SIRJTUSRPUJFFL-ZRDIBKRKSA-N -1 0 378.340 4.205 40 5 GIBBRM O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1cccc(C(=O)[O-])c1 ZINC000020145306 207180944 /nfs/dbraw/zinc/18/09/44/207180944.db2.gz WNKRPKXCGSYZPJ-PKNBQFBNSA-N -1 0 378.340 4.205 40 5 GIBBRM O=C([O-])c1ccc(CNC(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)cc1 ZINC000020139612 207179475 /nfs/dbraw/zinc/17/94/75/207179475.db2.gz DPUZIXCCQUTHTO-UHFFFAOYSA-N -1 0 390.804 4.091 40 5 GIBBRM Cc1cc(S(=O)(=O)c2ccccc2C(=O)[O-])nc2c1ccc1ccccc12 ZINC000006244447 570473917 /nfs/dbraw/zinc/47/39/17/570473917.db2.gz FXEXKHYXLAYBIB-UHFFFAOYSA-N -1 0 377.421 4.227 40 5 GIBBRM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(Cl)cc1C(F)(F)F ZINC000014221159 570880457 /nfs/dbraw/zinc/88/04/57/570880457.db2.gz BZMQBBMNEXUHTR-UHFFFAOYSA-N -1 0 380.731 4.068 40 5 GIBBRM O=C([O-])c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000226340495 208474480 /nfs/dbraw/zinc/47/44/80/208474480.db2.gz WOXXYQNOQCZIBJ-UHFFFAOYSA-N -1 0 386.585 4.288 40 5 GIBBRM O=C1S/C(=C/c2cccc([N+](=O)[O-])c2[O-])C(=O)N1c1cccc(Cl)c1 ZINC000409201648 534823753 /nfs/dbraw/zinc/82/37/53/534823753.db2.gz NHPNHMSHULBEQP-NTUHNPAUSA-N -1 0 376.777 4.195 40 5 GIBBRM O=C1S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1Cl ZINC000106682806 534824485 /nfs/dbraw/zinc/82/44/85/534824485.db2.gz HQGPHTHKCNSWAW-NVNXTCNLSA-N -1 0 390.804 4.190 40 5 GIBBRM O=C([O-])c1c(C(=O)Nc2ccccc2Oc2ccccc2)cccc1[N+](=O)[O-] ZINC000036636270 570774840 /nfs/dbraw/zinc/77/48/40/570774840.db2.gz MVRCOGCNOUFSGN-UHFFFAOYSA-N -1 0 378.340 4.338 40 5 GIBBRM COc1ccc([N-]S(=O)(=O)c2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000005940978 817631652 /nfs/dbraw/zinc/63/16/52/817631652.db2.gz MPDGRHIJFHGYPL-UHFFFAOYSA-N -1 0 384.413 4.071 40 5 GIBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2cccc(OCc3ccc(Cl)cc3)c2)[nH]1 ZINC000409316060 231189925 /nfs/dbraw/zinc/18/99/25/231189925.db2.gz KVNMGNHOFOHZAL-TWGQIWQCSA-N -1 0 399.790 4.199 40 5 GIBBRM O=C([O-])c1ccc(NC(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)cc1 ZINC000020139606 207178446 /nfs/dbraw/zinc/17/84/46/207178446.db2.gz GKFJKMNGHDBUQR-UHFFFAOYSA-N -1 0 376.777 4.413 40 5 GIBBRM Cc1ccc(-c2ccc(C(=O)Nc3cc(C)c(O)c(C(=O)[O-])c3)o2)c([N+](=O)[O-])c1 ZINC000020140596 207178882 /nfs/dbraw/zinc/17/88/82/207178882.db2.gz LUINMUAZWRCAES-UHFFFAOYSA-N -1 0 396.355 4.128 40 5 GIBBRM COc1cc(CNc2ccc(Br)c(Cl)c2)cc([N+](=O)[O-])c1[O-] ZINC000408553477 533910823 /nfs/dbraw/zinc/91/08/23/533910823.db2.gz ADQSVPQAGOUOHL-UHFFFAOYSA-N -1 0 387.617 4.337 40 5 GIBBRM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)c1 ZINC000014221157 570880559 /nfs/dbraw/zinc/88/05/59/570880559.db2.gz QJSZZDHXAQNSMQ-UHFFFAOYSA-N -1 0 380.731 4.068 40 5 GIBBRM O=C([O-])c1ccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1Cl ZINC000020140442 207178790 /nfs/dbraw/zinc/17/87/90/207178790.db2.gz FGKOLZLJUCVPRE-UHFFFAOYSA-N -1 0 386.747 4.459 40 5 GIBBRM O=C([O-])c1cc(NC(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)ccc1O ZINC000020139618 207179279 /nfs/dbraw/zinc/17/92/79/207179279.db2.gz UOKJOZLSJSMFSC-UHFFFAOYSA-N -1 0 392.776 4.119 40 5 GIBBRM O=C1Nc2ccccc2S/C1=C\c1cc(Br)cc([N+](=O)[O-])c1[O-] ZINC000409107385 534804142 /nfs/dbraw/zinc/80/41/42/534804142.db2.gz RLBFALAINGRDCH-MLPAPPSSSA-N -1 0 393.218 4.148 40 5 GIBBRM CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc([N+](=O)[O-])c1[O-] ZINC000408558525 528334866 /nfs/dbraw/zinc/33/48/66/528334866.db2.gz USDKUXZNRXUYLF-QGZVFWFLSA-N -1 0 394.836 4.131 40 5 GIBBRM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cccc(OCCc3ccccc3)c2)c1 ZINC000223650879 570323139 /nfs/dbraw/zinc/32/31/39/570323139.db2.gz WEOXESGIXCPQKW-UHFFFAOYSA-N -1 0 398.440 4.017 40 5 GIBBRM CCOc1ccc(Nc2nc(=NNc3ccccc3)[n-]c(C)c2[N+](=O)[O-])cc1 ZINC000005393482 570576019 /nfs/dbraw/zinc/57/60/19/570576019.db2.gz VOHYZVXRNVLRME-UHFFFAOYSA-N -1 0 380.408 4.275 40 5 GIBBRM O=C([O-])c1cccc(NCc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000408606344 534550162 /nfs/dbraw/zinc/55/01/62/534550162.db2.gz IMCZRZJTAXSCBT-UHFFFAOYSA-N -1 0 378.384 4.484 40 5 GIBBRM O=C1S/C(=C/c2cc([N+](=O)[O-])ccc2[O-])C(=O)N1c1cccc(Cl)c1 ZINC000409214318 534821943 /nfs/dbraw/zinc/82/19/43/534821943.db2.gz SKWSYMSXWJSPEO-VGOFMYFVSA-N -1 0 376.777 4.195 40 5 GIBBRM O=C1S/C(=C\c2cc(Cl)cc([N+](=O)[O-])c2[O-])C(=O)N1c1ccccc1 ZINC000408817679 534824033 /nfs/dbraw/zinc/82/40/33/534824033.db2.gz YFPSBPHVRCOQBA-QPEQYQDCSA-N -1 0 376.777 4.195 40 5 GIBBRM CCOc1ccc(-c2oc(/C=C/C(=O)[O-])cc2Br)c([N+](=O)[O-])c1 ZINC000070461201 212056350 /nfs/dbraw/zinc/05/63/50/212056350.db2.gz KESLVORBZVNNEB-GQCTYLIASA-N -1 0 382.166 4.114 40 5 GIBBRM O=C([O-])c1ccc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1Cl ZINC000020145092 210319875 /nfs/dbraw/zinc/31/98/75/210319875.db2.gz FANVTBYGDWBROQ-QHHAFSJGSA-N -1 0 381.171 4.252 40 5 GIBBRM O=C([O-])c1cccc(NCc2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)c1 ZINC000408602760 534549944 /nfs/dbraw/zinc/54/99/44/534549944.db2.gz AQOVWYBUYGFALA-UHFFFAOYSA-N -1 0 378.384 4.484 40 5 GIBBRM O=C1S/C(=C/c2cc([O-])ccc2[N+](=O)[O-])C(=O)N1c1cccc(Cl)c1 ZINC000409201911 534822444 /nfs/dbraw/zinc/82/24/44/534822444.db2.gz OPZSXTFIBKOFMQ-VGOFMYFVSA-N -1 0 376.777 4.195 40 5 GIBBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccccc2OCc2ccccc2Cl)[nH]1 ZINC000409303085 231189284 /nfs/dbraw/zinc/18/92/84/231189284.db2.gz LIXBLFRPUQRLFS-KTKRTIGZSA-N -1 0 399.790 4.199 40 5 GIBBRM O=C1Nc2ccccc2S/C1=C\c1cc(Br)c([O-])c([N+](=O)[O-])c1 ZINC000409100161 534803689 /nfs/dbraw/zinc/80/36/89/534803689.db2.gz QIAQRMXVUNAKFM-QPEQYQDCSA-N -1 0 393.218 4.148 40 5 GIBBRM O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1[O-])c1ccc(-c2ccccc2)cc1 ZINC000034920773 570809739 /nfs/dbraw/zinc/80/97/39/570809739.db2.gz MHLPYBJVSVWXEZ-UHFFFAOYSA-N -1 0 393.424 4.094 40 5 GIBBRM Cc1cc(C(=O)[O-])ccc1NC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1 ZINC000020142638 210319865 /nfs/dbraw/zinc/31/98/65/210319865.db2.gz 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Cc1c(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cccc1C(=O)[O-] ZINC000020142634 210319602 /nfs/dbraw/zinc/31/96/02/210319602.db2.gz HKOODNVJPJOYMC-UHFFFAOYSA-N -1 0 397.431 4.090 40 5 GIBBRM CCOc1ccc(C(=O)Nc2cc(C(=O)[O-])c(Cl)cc2Cl)cc1[N+](=O)[O-] ZINC000020142440 210319408 /nfs/dbraw/zinc/31/94/08/210319408.db2.gz SSSHTWTXJFGEQZ-UHFFFAOYSA-N -1 0 399.186 4.251 40 5 GIBBRM COc1ccc(-c2ccc(C(=O)Nc3cc(C(=O)[O-])ccc3C)o2)c([N+](=O)[O-])c1 ZINC000020140641 210317937 /nfs/dbraw/zinc/31/79/37/210317937.db2.gz ZUDZVLYGSBXOLD-UHFFFAOYSA-N -1 0 396.355 4.122 40 5 GIBBRM O=C(NC(=S)Nc1ccccc1[S-])c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000006392662 817687437 /nfs/dbraw/zinc/68/74/37/817687437.db2.gz OOWCRHLNWSGGMT-UHFFFAOYSA-N -1 0 399.453 4.270 40 5 GIBBRM COc1ccc(C(=O)[O-])cc1NC(=O)c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1 ZINC000020140570 210318939 /nfs/dbraw/zinc/31/89/39/210318939.db2.gz AMOLZULGDGEOKM-UHFFFAOYSA-N -1 0 396.355 4.122 40 5 GIBBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Oc1ccccc1 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