smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C)c(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000192726387 564093037 /nfs/dbraw/zinc/09/30/37/564093037.db2.gz QWEHIHWHWAHCBG-UHFFFAOYSA-N -1 3 340.788 3.666 40 5 EHBBHM Cc1ccccc1-c1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000000371178 563991816 /nfs/dbraw/zinc/99/18/16/563991816.db2.gz JGDSODRMALIWTA-UHFFFAOYSA-N -1 3 340.364 3.674 40 5 EHBBHM Cc1cc(C)c([N-]c2nc3ccccc3nc2Cl)c([N+](=O)[O-])c1 ZINC000408756914 257889280 /nfs/dbraw/zinc/88/92/80/257889280.db2.gz KIJZDUIRBCYGHU-UHFFFAOYSA-N -1 3 328.759 3.974 40 5 EHBBHM O=C1S/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1c1cccc([O-])c1 ZINC000005376237 564003173 /nfs/dbraw/zinc/00/31/73/564003173.db2.gz ZJUOAWLPSVLSER-ZSOIEALJSA-N -1 3 342.332 3.541 40 5 EHBBHM CCCCCCc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000003016579 564154407 /nfs/dbraw/zinc/15/44/07/564154407.db2.gz SOVCDXRWAPOPRW-UHFFFAOYSA-N -1 3 334.401 3.821 40 5 EHBBHM COc1ccc(-c2csc([N-]C(=O)c3ccc([N+](=O)[O-])o3)n2)cc1 ZINC000007641327 564121445 /nfs/dbraw/zinc/12/14/45/564121445.db2.gz RORRXAKTTLYLQH-UHFFFAOYSA-N -1 3 345.336 3.572 40 5 EHBBHM COc1cc2oc3ccc(O)cc3c([O-])c-2c(=O)c1CC=C(C)C ZINC000014819753 563765734 /nfs/dbraw/zinc/76/57/34/563765734.db2.gz JKOMBLYQDHTFJC-UHFFFAOYSA-N -1 3 326.348 3.875 40 5 endogenous,in-man EHBBHM COc1cc2oc3ccc(O)cc3c(=O)c2c([O-])c1CC=C(C)C ZINC000014819753 563765738 /nfs/dbraw/zinc/76/57/38/563765738.db2.gz JKOMBLYQDHTFJC-UHFFFAOYSA-N -1 3 326.348 3.875 40 5 endogenous,in-man EHBBHM Cc1cc(C)c([C@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1C ZINC000223429139 564074210 /nfs/dbraw/zinc/07/42/10/564074210.db2.gz DDMKJKZDHNSFGG-AWEZNQCLSA-N -1 3 348.424 3.560 40 5 EHBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1c(Cl)cccc1Cl ZINC000005679993 564014144 /nfs/dbraw/zinc/01/41/44/564014144.db2.gz AKPQVIGWJFRQQT-UHFFFAOYSA-N -1 3 347.179 3.702 40 5 EHBBHM CC(C)C[C@@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000021185751 212214915 /nfs/dbraw/zinc/21/49/15/212214915.db2.gz NKVPWJOEAQATDL-OAHLLOKOSA-N -1 3 348.424 3.661 40 5 EHBBHM Cc1ccc(C(=O)NC(=S)[N-]c2ccc(C)cc2[N+](=O)[O-])c(C)c1 ZINC000006964513 564102403 /nfs/dbraw/zinc/10/24/03/564102403.db2.gz MPKXBAIBLCWDBE-UHFFFAOYSA-N -1 3 343.408 3.647 40 5 EHBBHM Cc1cc(C(=O)[N-]c2nnc(SC(C)C)s2)ccc1[N+](=O)[O-] ZINC000223043045 564062944 /nfs/dbraw/zinc/06/29/44/564062944.db2.gz AZRVASBIUWRAEG-UHFFFAOYSA-N -1 3 338.414 3.508 40 5 EHBBHM Cc1noc(/C=C\c2cc(Br)ccc2[O-])c1[N+](=O)[O-] ZINC000006184379 564079114 /nfs/dbraw/zinc/07/91/14/564079114.db2.gz KMXANQXBDUWUHB-DJWKRKHSSA-N -1 3 325.118 3.530 40 5 EHBBHM Cc1ccc(-c2nnsc2C(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1 ZINC000225775140 242029289 /nfs/dbraw/zinc/02/92/89/242029289.db2.gz PSAVJZDXDSSNMA-UHFFFAOYSA-N -1 3 340.364 3.674 40 5 EHBBHM CCCSc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])c(C)c2)s1 ZINC000040969943 564172650 /nfs/dbraw/zinc/17/26/50/564172650.db2.gz JXGIIDBWOGNYBS-UHFFFAOYSA-N -1 3 338.414 3.509 40 5 EHBBHM O=C([N-]c1nnc(C2CCCCC2)s1)c1ccccc1[N+](=O)[O-] ZINC000016722071 564112821 /nfs/dbraw/zinc/11/28/21/564112821.db2.gz ACYPHXHLPGMKSJ-UHFFFAOYSA-N -1 3 332.385 3.746 40 5 EHBBHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1nnc(C(F)F)[n-]1 ZINC000216904567 241219877 /nfs/dbraw/zinc/21/98/77/241219877.db2.gz XOPRHKYJTZBXDP-UHFFFAOYSA-N -1 3 340.233 3.821 40 5 EHBBHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1nc(C(F)F)n[n-]1 ZINC000216904567 241219879 /nfs/dbraw/zinc/21/98/79/241219879.db2.gz XOPRHKYJTZBXDP-UHFFFAOYSA-N -1 3 340.233 3.821 40 5 EHBBHM Cn1c2cc(F)ccc2c(=O)c2c([O-])cc3c(c21)C=CC(C)(C)O3 ZINC000104222593 219362247 /nfs/dbraw/zinc/36/22/47/219362247.db2.gz LTVKJTPLGCAYKX-UHFFFAOYSA-N -1 3 325.339 3.721 40 5 EHBBHM Cn1c2c(F)cccc2c(=O)c2c([O-])cc3c(c21)C=CC(C)(C)O3 ZINC000104222598 219361527 /nfs/dbraw/zinc/36/15/27/219361527.db2.gz KTVDZBNGMHNVMP-UHFFFAOYSA-N -1 3 325.339 3.721 40 5 EHBBHM CCc1ccc(C(=O)NC(=S)[N-]c2ccc(C)cc2[N+](=O)[O-])cc1 ZINC000009064165 564134200 /nfs/dbraw/zinc/13/42/00/564134200.db2.gz KXUKQLPBLIXHKF-UHFFFAOYSA-N -1 3 343.408 3.592 40 5 EHBBHM O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005567733 564005557 /nfs/dbraw/zinc/00/55/57/564005557.db2.gz RIHFIUSIYCQZQY-UHFFFAOYSA-N -1 3 339.666 3.548 40 5 EHBBHM O=C(Cc1ccc(Cl)cc1)Sc1nc2ccc([N+](=O)[O-])cc2[n-]1 ZINC000409390315 564011989 /nfs/dbraw/zinc/01/19/89/564011989.db2.gz CKOUIPUTNNQDJE-UHFFFAOYSA-N -1 3 347.783 3.986 40 5 EHBBHM O=C(Cc1ccc(Cl)cc1)Sc1nc2cc([N+](=O)[O-])ccc2[n-]1 ZINC000409390315 564011990 /nfs/dbraw/zinc/01/19/90/564011990.db2.gz CKOUIPUTNNQDJE-UHFFFAOYSA-N -1 3 347.783 3.986 40 5 EHBBHM Cc1ccc(-c2nnc([N-]C(=O)c3ccccc3[N+](=O)[O-])s2)cc1 ZINC000059475051 564161395 /nfs/dbraw/zinc/16/13/95/564161395.db2.gz BUSJNMZKBFYZRP-UHFFFAOYSA-N -1 3 340.364 3.674 40 5 EHBBHM COc1c([O-])ccc(C=Cc2cc(=O)c3ccccc3[nH]2)c1[N+](=O)[O-] ZINC000261362462 564056089 /nfs/dbraw/zinc/05/60/89/564056089.db2.gz DDDUQESOPYCJCR-SOFGYWHQSA-N -1 3 338.319 3.733 40 5 EHBBHM Cc1cc([N-]c2nc3ccccc3nc2Cl)c([N+](=O)[O-])cc1C ZINC000408758255 563963348 /nfs/dbraw/zinc/96/33/48/563963348.db2.gz XOEANMDRUFZZRD-UHFFFAOYSA-N -1 3 328.759 3.974 40 5 EHBBHM Cc1cc(C)c([C@@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1C ZINC000223429077 564074219 /nfs/dbraw/zinc/07/42/19/564074219.db2.gz DDMKJKZDHNSFGG-CQSZACIVSA-N -1 3 348.424 3.560 40 5 EHBBHM O=C([N-]c1cccc([N+](=O)[O-])c1)c1snnc1-c1ccc(F)cc1 ZINC000225780494 242031926 /nfs/dbraw/zinc/03/19/26/242031926.db2.gz YEWXSJYMOLYFPA-UHFFFAOYSA-N -1 3 344.327 3.505 40 5 EHBBHM CC(C)C[C@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000021185756 212215824 /nfs/dbraw/zinc/21/58/24/212215824.db2.gz NKVPWJOEAQATDL-HNNXBMFYSA-N -1 3 348.424 3.661 40 5 EHBBHM CC(C)(C)c1nnc([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1 ZINC000005284368 564002418 /nfs/dbraw/zinc/00/24/18/564002418.db2.gz HSDLSEVWMSLVHU-UHFFFAOYSA-N -1 3 340.792 3.650 40 5 EHBBHM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2cccc3ccccc32)c1 ZINC000020452644 212131360 /nfs/dbraw/zinc/13/13/60/212131360.db2.gz BJBGBGWVTAZKAG-UHFFFAOYSA-N -1 3 342.376 3.690 40 5 EHBBHM