smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1cc(Cl)cc(CN2CC[C@@H](C(=O)[O-])C2)c1[O-] ZINC000178897949 344504519 /nfs/dbraw/zinc/50/45/19/344504519.db2.gz QUYFZZDENRIZTC-SECBINFHSA-N -2 3 297.738 2.155 20 10 CECDHL O=S(=O)([N-]c1ccc([O-])cc1F)c1cccs1 ZINC000085203942 642382310 /nfs/dbraw/zinc/38/23/10/642382310.db2.gz XMXDEIGDEQVVIC-UHFFFAOYSA-N -2 3 273.310 2.394 20 10 CECDHL O=C(Nc1nc(Cl)ccc1[O-])c1cccc(O)c1[O-] ZINC000790050681 648373922 /nfs/dbraw/zinc/37/39/22/648373922.db2.gz HCRGKBMBAKBIEO-UHFFFAOYSA-N -2 3 280.667 2.104 20 10 CECDHL C[C@@H]1[C@@H](C)N(C(=O)[O-])CCN1Cc1cccc(F)c1[O-] ZINC000833827362 605638510 /nfs/dbraw/zinc/63/85/10/605638510.db2.gz LAJRRXOZKHQWPU-NXEZZACHSA-N -2 3 282.315 2.104 20 10 CECDHL C[C@@H]1[C@H](C)N(Cc2cccc(F)c2[O-])CCN1C(=O)[O-] ZINC000833827367 605638674 /nfs/dbraw/zinc/63/86/74/605638674.db2.gz LAJRRXOZKHQWPU-VHSXEESVSA-N -2 3 282.315 2.104 20 10 CECDHL O=C([O-])CN(Cc1ccon1)Cc1cc(Cl)ccc1[O-] ZINC000739799479 574933434 /nfs/dbraw/zinc/93/34/34/574933434.db2.gz QIGJDKQJGXJOOH-UHFFFAOYSA-N -2 3 296.710 2.120 20 10 CECDHL O=C([O-])N1CC(NCc2cc(Cl)cc(Cl)c2[O-])C1 ZINC000831851763 603563663 /nfs/dbraw/zinc/56/36/63/603563663.db2.gz BQUMPXLHYQMPBZ-UHFFFAOYSA-N -2 3 291.134 2.151 20 10 CECDHL CC(=O)c1cc(Cl)cc(CN2CC[C@H](C(=O)[O-])C2)c1[O-] ZINC000178897940 344504398 /nfs/dbraw/zinc/50/43/98/344504398.db2.gz QUYFZZDENRIZTC-VIFPVBQESA-N -2 3 297.738 2.155 20 10 CECDHL CC(=O)c1cc(F)cc(CN2CCC[C@@H](C(=O)[O-])C2)c1[O-] ZINC000164508990 367288198 /nfs/dbraw/zinc/28/81/98/367288198.db2.gz CTPHBFKUFANPOH-SNVBAGLBSA-N -2 3 295.310 2.031 20 10 CECDHL O=C([O-])c1occc1COC(=O)c1cc([O-])cs1 ZINC000740298109 574951576 /nfs/dbraw/zinc/95/15/76/574951576.db2.gz WEYYBKHCSBKKDH-UHFFFAOYSA-N -2 3 268.246 2.102 20 10 CECDHL O=C([O-])NC[C@H]1CCCC[C@@H]1NC(=O)c1cc([O-])cs1 ZINC000832516418 603921841 /nfs/dbraw/zinc/92/18/41/603921841.db2.gz VKAGIEALVBODQJ-SCZZXKLOSA-N -2 3 298.364 2.010 20 10 CECDHL O=C([O-])N1CCCN(Cc2cccc(Cl)c2[O-])CC1 ZINC000834109482 605989657 /nfs/dbraw/zinc/98/96/57/605989657.db2.gz IWFBOISLRMDPRL-UHFFFAOYSA-N -2 3 284.743 2.231 20 10 CECDHL O=C1[N-]C(=S)S/C1=C/c1c(F)ccc([O-])c1F ZINC000794927290 629361077 /nfs/dbraw/zinc/36/10/77/629361077.db2.gz QAQHCTXUOUKGNT-XVNBXDOJSA-N -2 3 273.285 2.159 20 10 CECDHL CC(=O)c1cc(F)cc(CN2CCCC[C@H]2C(=O)[O-])c1[O-] ZINC000158490175 366856465 /nfs/dbraw/zinc/85/64/65/366856465.db2.gz QDLPJGWJCFYRIR-ZDUSSCGKSA-N -2 3 295.310 2.173 20 10 CECDHL O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc([O-])cc1 ZINC000020212955 171075884 /nfs/dbraw/zinc/07/58/84/171075884.db2.gz WWHXIEGOWAQXBO-UHFFFAOYSA-N -2 3 294.288 2.101 20 10 CECDHL O=C([O-])c1coc(COC(=O)c2cc([O-])cs2)c1 ZINC000740270636 574950874 /nfs/dbraw/zinc/95/08/74/574950874.db2.gz NVRROWSIGPIXAG-UHFFFAOYSA-N -2 3 268.246 2.102 20 10 CECDHL O=C([O-])[C@H](OC(=O)c1cc([O-])cs1)c1ccccc1 ZINC000740297473 574951584 /nfs/dbraw/zinc/95/15/84/574951584.db2.gz HVYDECUJHBBMRE-LLVKDONJSA-N -2 3 278.285 2.436 20 10 CECDHL Cc1oc(CN(C)C(=O)c2cc([O-])cs2)cc1C(=O)[O-] ZINC000738966806 574887494 /nfs/dbraw/zinc/88/74/94/574887494.db2.gz IJGFKQHRDYXFRP-UHFFFAOYSA-N -2 3 295.316 2.326 20 10 CECDHL O=C([O-])[C@@H](OC(=O)c1cc([O-])cs1)c1ccccc1 ZINC000740297474 574951645 /nfs/dbraw/zinc/95/16/45/574951645.db2.gz HVYDECUJHBBMRE-NSHDSACASA-N -2 3 278.285 2.436 20 10 CECDHL O=C([O-])c1ccc(CCNC(=O)c2cc([O-])cs2)cc1 ZINC000740122503 574943433 /nfs/dbraw/zinc/94/34/33/574943433.db2.gz QCSXYUGCVGEBGQ-UHFFFAOYSA-N -2 3 291.328 2.124 20 10 CECDHL O=C([O-])NCc1ccc(NC(=O)c2cc([O-])cs2)cc1 ZINC000739992918 574938287 /nfs/dbraw/zinc/93/82/87/574938287.db2.gz XWYOAGXKBOGNEG-UHFFFAOYSA-N -2 3 292.316 2.474 20 10 CECDHL CCCN(C(=O)c1cc([O-])cs1)[C@@H]1CCN(C(=O)[O-])C1 ZINC000826884007 604929887 /nfs/dbraw/zinc/92/98/87/604929887.db2.gz IERZCQOLRXNPLY-SECBINFHSA-N -2 3 298.364 2.058 20 10 CECDHL O=C1[N-]C(=S)S/C1=C\c1c(F)ccc([O-])c1F ZINC000794927288 629359727 /nfs/dbraw/zinc/35/97/27/629359727.db2.gz QAQHCTXUOUKGNT-CLTKARDFSA-N -2 3 273.285 2.159 20 10 CECDHL CCCC[C@@H](CNC(=O)[O-])NC(=O)c1cc([O-])cs1 ZINC000826800375 604016696 /nfs/dbraw/zinc/01/66/96/604016696.db2.gz JLDHAZMPVIHROC-QMMMGPOBSA-N -2 3 286.353 2.010 20 10 CECDHL O=C([O-])N[C@H]1CCCN(Cc2cccc(Cl)c2[O-])C1 ZINC000834181295 605990371 /nfs/dbraw/zinc/99/03/71/605990371.db2.gz HQLVEFPETVSKCD-JTQLQIEISA-N -2 3 284.743 2.278 20 10 CECDHL O=C([O-])C[C@@H](NC(=O)c1cc([O-])cs1)c1cccs1 ZINC000739627099 574929023 /nfs/dbraw/zinc/92/90/23/574929023.db2.gz HGLPAYLAOSWIJX-MRVPVSSYSA-N -2 3 297.357 2.461 20 10 CECDHL CC(=O)c1ccc([O-])c(NC(=O)c2cccc(O)c2[O-])c1 ZINC000790919555 648461116 /nfs/dbraw/zinc/46/11/16/648461116.db2.gz QEAMMRLIRFNPEK-UHFFFAOYSA-N -2 3 287.271 2.258 20 10 CECDHL O=C([O-])c1ccc(CNC(=O)c2cc([O-])cs2)cc1 ZINC000738679300 574873890 /nfs/dbraw/zinc/87/38/90/574873890.db2.gz WMIYVUAQCSRSEX-UHFFFAOYSA-N -2 3 277.301 2.082 20 10 CECDHL CC(=O)c1cc(F)cc(CN2CCCC[C@@H]2C(=O)[O-])c1[O-] ZINC000158490038 366856642 /nfs/dbraw/zinc/85/66/42/366856642.db2.gz QDLPJGWJCFYRIR-CYBMUJFWSA-N -2 3 295.310 2.173 20 10 CECDHL C[C@H]1[C@H](C)N(C(=O)[O-])CCN1Cc1cccc(F)c1[O-] ZINC000833827365 605638664 /nfs/dbraw/zinc/63/86/64/605638664.db2.gz LAJRRXOZKHQWPU-UWVGGRQHSA-N -2 3 282.315 2.104 20 10 CECDHL O=C(Nc1ccccc1[S-])c1cc(O)c([O-])c(O)c1 ZINC000170190535 813511055 /nfs/dbraw/zinc/51/10/55/813511055.db2.gz TXJIXQTVPGNGHZ-UHFFFAOYSA-N -2 3 277.301 2.344 20 10 CECDHL CC(=O)c1cc(F)cc(CN2CCC[C@H](C(=O)[O-])C2)c1[O-] ZINC000164508864 367288006 /nfs/dbraw/zinc/28/80/06/367288006.db2.gz CTPHBFKUFANPOH-JTQLQIEISA-N -2 3 295.310 2.031 20 10 CECDHL O=C([O-])c1ccoc1COC(=O)c1cc([O-])cs1 ZINC000740295614 574951620 /nfs/dbraw/zinc/95/16/20/574951620.db2.gz DNAVYSPFUXYIQN-UHFFFAOYSA-N -2 3 268.246 2.102 20 10 CECDHL O=C([O-])[C@@H]1CN(C(=O)c2cc([O-])cs2)c2ccccc21 ZINC000739613951 574928343 /nfs/dbraw/zinc/92/83/43/574928343.db2.gz MEXOGQZHDWAHRS-SNVBAGLBSA-N -2 3 289.312 2.282 20 10 CECDHL Cc1ncc(S(=O)(=O)[N-]c2ccc([O-])cc2F)s1 ZINC000230697220 639779934 /nfs/dbraw/zinc/77/99/34/639779934.db2.gz FKIBSXKKLILNAC-UHFFFAOYSA-N -2 3 288.325 2.097 20 10 CECDHL O=C([O-])Cc1cccc(NC(=O)c2cc([O-])cs2)c1 ZINC000738622965 574871247 /nfs/dbraw/zinc/87/12/47/574871247.db2.gz WXKASYKHTKTRJJ-UHFFFAOYSA-N -2 3 277.301 2.333 20 10 CECDHL O=C([O-])c1cccc(NC(=O)c2cc([O-])cs2)c1O ZINC000739481356 574920435 /nfs/dbraw/zinc/92/04/35/574920435.db2.gz YUUNKCKACZFCOJ-UHFFFAOYSA-N -2 3 279.273 2.110 20 10 CECDHL C[C@@H]1[C@H](C)N(C(=O)[O-])CCN1Cc1cccc(F)c1[O-] ZINC000833827369 605638317 /nfs/dbraw/zinc/63/83/17/605638317.db2.gz LAJRRXOZKHQWPU-ZJUUUORDSA-N -2 3 282.315 2.104 20 10 CECDHL CC(C)c1nc(S(=O)(=O)[N-]c2ccc([O-])cc2F)c[nH]1 ZINC000758168518 644891649 /nfs/dbraw/zinc/89/16/49/644891649.db2.gz BGDPDGLYYUVVFP-UHFFFAOYSA-N -2 3 299.327 2.179 20 10 CECDHL O=C([O-])NCc1cccc(NC(=O)c2cc([O-])cs2)c1 ZINC000740680737 574964522 /nfs/dbraw/zinc/96/45/22/574964522.db2.gz TWLCFMRNGWFSLM-UHFFFAOYSA-N -2 3 292.316 2.474 20 10 CECDHL Cc1ccc(S(=O)(=O)[N-]c2ccc([O-])cc2F)o1 ZINC000758168930 644891914 /nfs/dbraw/zinc/89/19/14/644891914.db2.gz HPQAJGZZRXMQKV-UHFFFAOYSA-N -2 3 271.269 2.234 20 10 CECDHL O=S(=O)([N-]c1ccc([O-])c(F)c1)c1ccsc1 ZINC000714377433 806129783 /nfs/dbraw/zinc/12/97/83/806129783.db2.gz CIRMWVRJAJVMAN-UHFFFAOYSA-N -2 3 273.310 2.394 20 10 CECDHL CN(Cc1ccc(C(=O)[O-])cc1)C(=O)c1cc([O-])cs1 ZINC000737470440 574835646 /nfs/dbraw/zinc/83/56/46/574835646.db2.gz LXAVUMGQEFTYHY-UHFFFAOYSA-N -2 3 291.328 2.424 20 10 CECDHL O=C([O-])c1ccc2c(c1)CN(C(=O)c1cc([O-])cs1)C2 ZINC000740201217 574947926 /nfs/dbraw/zinc/94/79/26/574947926.db2.gz UTRZDQUNAMBVKZ-UHFFFAOYSA-N -2 3 289.312 2.308 20 10 CECDHL O=C1[N-]C(=S)S/C1=C/c1ccc([O-])c(F)c1 ZINC000158625398 344452081 /nfs/dbraw/zinc/45/20/81/344452081.db2.gz OOIFJQFYEVSOCA-XBXARRHUSA-N -2 3 255.295 2.020 20 10 CECDHL O=C([O-])CCc1csc(NC(=O)c2cc([O-])cs2)n1 ZINC000833239867 604741814 /nfs/dbraw/zinc/74/18/14/604741814.db2.gz ACFRFFZHQMLRRA-UHFFFAOYSA-N -2 3 298.345 2.180 20 10 CECDHL O=S(=O)([N-]c1cc(Cl)c([O-])cc1F)C1CC1 ZINC000288353487 376375586 /nfs/dbraw/zinc/37/55/86/376375586.db2.gz XBBMWSSUPOUHOU-UHFFFAOYSA-N -2 3 265.693 2.089 20 10 CECDHL O=C([O-])NC[C@@H]1CCCC[C@@H]1NC(=O)c1cc([O-])cs1 ZINC000832516420 603921728 /nfs/dbraw/zinc/92/17/28/603921728.db2.gz VKAGIEALVBODQJ-WPRPVWTQSA-N -2 3 298.364 2.010 20 10 CECDHL O=C1[N-]C(=S)S/C1=C\c1cc(F)c([O-])c(F)c1 ZINC000255216605 623393880 /nfs/dbraw/zinc/39/38/80/623393880.db2.gz FMOXPNURWJZUOX-CLTKARDFSA-N -2 3 273.285 2.159 20 10 CECDHL O=C([O-])CCCCCCNC(=O)c1cc([O-])cs1 ZINC000738566325 574867907 /nfs/dbraw/zinc/86/79/07/574867907.db2.gz XGUHIYXUILSFCQ-UHFFFAOYSA-N -2 3 271.338 2.219 20 10 CECDHL O=C([O-])NC[C@@H]1CCCC[C@H]1NC(=O)c1cc([O-])cs1 ZINC000832516419 603922155 /nfs/dbraw/zinc/92/21/55/603922155.db2.gz VKAGIEALVBODQJ-WCBMZHEXSA-N -2 3 298.364 2.010 20 10 CECDHL O=C1[N-]C(=S)S/C1=C/c1cc(F)c([O-])c(F)c1 ZINC000175315733 641323360 /nfs/dbraw/zinc/32/33/60/641323360.db2.gz FMOXPNURWJZUOX-XVNBXDOJSA-N -2 3 273.285 2.159 20 10 CECDHL Cc1oc(C(=O)[O-])cc1COC(=O)c1cc([O-])cs1 ZINC000738965815 574887766 /nfs/dbraw/zinc/88/77/66/574887766.db2.gz MIFRDRGERHXEJY-UHFFFAOYSA-N -2 3 282.273 2.410 20 10 CECDHL CC(C)n1cnc(S(=O)(=O)[N-]c2ccc([O-])cc2F)c1 ZINC000780838444 647473598 /nfs/dbraw/zinc/47/35/98/647473598.db2.gz WVTPWCHLVXDEKY-UHFFFAOYSA-N -2 3 299.327 2.110 20 10 CECDHL Cc1ccc(C(=O)Nc2cc(C#N)ccc2[O-])c([O-])c1O ZINC000182913736 628171986 /nfs/dbraw/zinc/17/19/86/628171986.db2.gz LEGKQCZLDHJWFJ-UHFFFAOYSA-N -2 3 284.271 2.236 20 10 CECDHL O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccccc2)ccc1[O-] ZINC000133732931 652711867 /nfs/dbraw/zinc/71/18/67/652711867.db2.gz RZMVTQZUCZDZDQ-UHFFFAOYSA-N -2 3 294.288 2.101 20 10 CECDHL O=C([O-])NC[C@H]1CCCC[C@H]1NC(=O)c1cc([O-])cs1 ZINC000832516416 603921911 /nfs/dbraw/zinc/92/19/11/603921911.db2.gz VKAGIEALVBODQJ-PSASIEDQSA-N -2 3 298.364 2.010 20 10 CECDHL O=C([O-])COc1ccc(NC(=O)c2cc([O-])cs2)cc1 ZINC000739823855 574934186 /nfs/dbraw/zinc/93/41/86/574934186.db2.gz MLGONWMIXLMFEA-UHFFFAOYSA-N -2 3 293.300 2.169 20 10 CECDHL O=C([O-])[C@H]1CN(C(=O)c2cc([O-])cs2)c2ccccc21 ZINC000739613946 574928350 /nfs/dbraw/zinc/92/83/50/574928350.db2.gz MEXOGQZHDWAHRS-JTQLQIEISA-N -2 3 289.312 2.282 20 10 CECDHL O=C([O-])N[C@@H]1CCCN(Cc2cccc(Cl)c2[O-])C1 ZINC000834181296 605990615 /nfs/dbraw/zinc/99/06/15/605990615.db2.gz HQLVEFPETVSKCD-SNVBAGLBSA-N -2 3 284.743 2.278 20 10 CECDHL CCCC[C@H](CNC(=O)[O-])NC(=O)c1cc([O-])cs1 ZINC000826800373 604016721 /nfs/dbraw/zinc/01/67/21/604016721.db2.gz JLDHAZMPVIHROC-MRVPVSSYSA-N -2 3 286.353 2.010 20 10 CECDHL CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc([O-])cc2)cc1 ZINC000040414102 174255065 /nfs/dbraw/zinc/25/50/65/174255065.db2.gz RCFIWNXKFLWJGR-UHFFFAOYSA-N -2 3 291.328 2.396 20 10 CECDHL CCCN(C(=O)c1cc([O-])cs1)[C@H]1CCN(C(=O)[O-])C1 ZINC000826884029 604929479 /nfs/dbraw/zinc/92/94/79/604929479.db2.gz IERZCQOLRXNPLY-VIFPVBQESA-N -2 3 298.364 2.058 20 10 CECDHL O=C([O-])NC1(CNC(=O)c2cc([O-])cs2)CCCCC1 ZINC000740547699 574958718 /nfs/dbraw/zinc/95/87/18/574958718.db2.gz LPEIDOHOEBKUAB-UHFFFAOYSA-N -2 3 298.364 2.154 20 10 CECDHL Cc1oc(COC(=O)c2cc([O-])cs2)cc1C(=O)[O-] ZINC000738984493 574888215 /nfs/dbraw/zinc/88/82/15/574888215.db2.gz VTBOZPTXYOBUPV-UHFFFAOYSA-N -2 3 282.273 2.410 20 10 CECDHL O=C([O-])C[C@H](NC(=O)c1cc([O-])cs1)c1cccs1 ZINC000739627100 574929063 /nfs/dbraw/zinc/92/90/63/574929063.db2.gz HGLPAYLAOSWIJX-QMMMGPOBSA-N -2 3 297.357 2.461 20 10 CECDHL O=C([O-])CN(Cc1ccno1)Cc1cc(Cl)ccc1[O-] ZINC000739799513 574933351 /nfs/dbraw/zinc/93/33/51/574933351.db2.gz SKYUEVKLOJZAIE-UHFFFAOYSA-N -2 3 296.710 2.120 20 10 CECDHL CC(=O)c1cc(Cl)cc(CN(C)CCC(=O)[O-])c1[O-] ZINC000269239876 372393247 /nfs/dbraw/zinc/39/32/47/372393247.db2.gz AVYIIHHLTISUJN-UHFFFAOYSA-N -2 3 285.727 2.155 20 10 CECDHL