smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc(Cl)cc1/C=N/c1cccc(Cl)c1Cl ZINC000000059980 563212246 /nfs/dbraw/zinc/21/22/46/563212246.db2.gz GNEXTDHFLVKHPG-REZTVBANSA-N -1 3 300.572 5.103 50 30 DKEAHM [O-]c1ccc2ccccc2c1/C=N/c1ccc(Cl)c(Cl)c1 ZINC000000061245 563878755 /nfs/dbraw/zinc/87/87/55/563878755.db2.gz LTRXHTNIQLGEJM-KEBDBYFISA-N -1 3 316.187 5.603 50 30 DKEAHM [O-]c1ccc2ccccc2c1/C=N/c1cc(Cl)cc(Cl)c1 ZINC000000061247 563212148 /nfs/dbraw/zinc/21/21/48/563212148.db2.gz SFMATYCRGKODHP-KEBDBYFISA-N -1 3 316.187 5.603 50 30 DKEAHM Cc1cc([O-])c(/C=N/c2ccc(Cl)cc2C)c(C)c1Cl ZINC000000061765 563516544 /nfs/dbraw/zinc/51/65/44/563516544.db2.gz QNQZGYJEYWPOHF-UFWORHAWSA-N -1 3 308.208 5.375 50 30 DKEAHM Cc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)c([O-])c1 ZINC000000062193 563212474 /nfs/dbraw/zinc/21/24/74/563212474.db2.gz GMLONJAXLBSQDB-HYARGMPZSA-N -1 3 317.388 5.030 50 30 DKEAHM Cc1ccc(/N=C/c2ccccc2OCc2ccccc2)c([O-])c1 ZINC000000065593 525967578 /nfs/dbraw/zinc/96/75/78/525967578.db2.gz KAUDRZWNJVWMDN-HYARGMPZSA-N -1 3 317.388 5.030 50 30 DKEAHM CCn1c2ccccc2c2cc(/C=N/c3ccc([O-])cc3)ccc21 ZINC000000095687 563216470 /nfs/dbraw/zinc/21/64/70/563216470.db2.gz ULKOAQZZBLLKFJ-HYARGMPZSA-N -1 3 314.388 5.271 50 30 DKEAHM CC(C)c1ccccc1/N=C/c1cc(Br)ccc1[O-] ZINC000000130743 563221510 /nfs/dbraw/zinc/22/15/10/563221510.db2.gz FJUSJOATGVIQLS-VCHYOVAHSA-N -1 3 318.214 5.029 50 30 DKEAHM CC(C)c1ccc(/N=C/c2ccccc2[O-])c(Br)c1 ZINC000000145512 563223886 /nfs/dbraw/zinc/22/38/86/563223886.db2.gz NVDPWTJYBMQAEK-VCHYOVAHSA-N -1 3 318.214 5.029 50 30 DKEAHM [O-]c1ccc(Cl)cc1/C=N/c1ccc2c(c1)oc1ccccc12 ZINC000000218167 563231732 /nfs/dbraw/zinc/23/17/32/563231732.db2.gz VPDQQJQLCZVITE-SRZZPIQSSA-N -1 3 321.763 5.696 50 30 DKEAHM Cc1cc([O-])c(/C=N/c2ccc(F)c(Cl)c2)c(C)c1Cl ZINC000000224046 563579159 /nfs/dbraw/zinc/57/91/59/563579159.db2.gz PAQIYMKGVINHDL-FBCYGCLPSA-N -1 3 312.171 5.206 50 30 DKEAHM COc1ccc(/N=C/c2c([O-])cc(C)c(Cl)c2C)cc1Cl ZINC000000226443 563579979 /nfs/dbraw/zinc/57/99/79/563579979.db2.gz IROUHBXNATZCAQ-UFWORHAWSA-N -1 3 324.207 5.075 50 30 DKEAHM Cc1cc([O-])c(/C=N/c2cccc3ccccc32)c(C)c1Cl ZINC000000226446 563579744 /nfs/dbraw/zinc/57/97/44/563579744.db2.gz MUHXCWGARHNCNY-SRZZPIQSSA-N -1 3 309.796 5.566 50 30 DKEAHM Cc1ccc([O-])c(/N=C/c2ccc(-c3cccc(Cl)c3)o2)c1 ZINC000000243491 563581086 /nfs/dbraw/zinc/58/10/86/563581086.db2.gz XSTDLIAFMDHEBQ-RGVLZGJSSA-N -1 3 311.768 5.365 50 30 DKEAHM Cc1ccc(/N=C/c2c3c(ccc2[O-])oc2c3CCCC2)cc1 ZINC000000502013 180808746 /nfs/dbraw/zinc/80/87/46/180808746.db2.gz NMUBDFPGVYTJFW-CIAFOILYSA-N -1 3 305.377 5.076 50 30 DKEAHM [O-]c1ccc2oc3c(c2c1/C=N\C1CCCCCC1)CCCC3 ZINC000000552152 563670039 /nfs/dbraw/zinc/67/00/39/563670039.db2.gz YHRQKZGZFFFNJA-BKUYFWCQSA-N -1 3 311.425 5.159 50 30 DKEAHM Cc1cc(/C=N/c2cccc([O-])c2)c(C)n1-c1ccc(Cl)cc1 ZINC000000566592 563267279 /nfs/dbraw/zinc/26/72/79/563267279.db2.gz VJHVLPHPQAHPGR-CIAFOILYSA-N -1 3 324.811 5.204 50 30 DKEAHM Cc1cc(/C=N/c2ccccc2[O-])c(C)n1-c1ccc(Cl)cc1 ZINC000000566602 563267329 /nfs/dbraw/zinc/26/73/29/563267329.db2.gz MYPPKCIYPSARIB-CIAFOILYSA-N -1 3 324.811 5.204 50 30 DKEAHM [O-]c1ccc2ccccc2c1/C=N/c1ccccc1C(F)(F)F ZINC000001105009 563788832 /nfs/dbraw/zinc/78/88/32/563788832.db2.gz XQLWZDOEANVJBM-SSDVNMTOSA-N -1 3 315.294 5.315 50 30 DKEAHM Cc1ccc(SCC(CSc2ccc(C)cc2)=N[O-])cc1 ZINC000001388280 331466433 /nfs/dbraw/zinc/46/64/33/331466433.db2.gz QCKHHIUJDNBYCT-UHFFFAOYSA-N -1 3 317.479 5.018 50 30 DKEAHM CCCCc1ccc(/N=C/c2c([O-])ccc3ccccc32)cc1 ZINC000002164012 563847430 /nfs/dbraw/zinc/84/74/30/563847430.db2.gz NEOBOZTUWRXBGD-PXLXIMEGSA-N -1 3 303.405 5.639 50 30 DKEAHM CC(C)(C)c1ccc([O-])c(/N=C/C=C/c2ccccc2[N+](=O)[O-])c1 ZINC000002765776 563940806 /nfs/dbraw/zinc/94/08/06/563940806.db2.gz FELDZLCYBNZKIZ-HOGMWEGNSA-N -1 3 324.380 5.014 50 30 DKEAHM CCCCCCCCc1ccc(-c2ccc([O-])c(F)c2)nc1 ZINC000002921584 563318434 /nfs/dbraw/zinc/31/84/34/563318434.db2.gz DOTLVJLGYNZTHV-UHFFFAOYSA-N -1 3 301.405 5.496 50 30 DKEAHM C=CCOc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)c([O-])c1 ZINC000003660963 181044196 /nfs/dbraw/zinc/04/41/96/181044196.db2.gz KUWAUYGJZSLBQQ-VXLYETTFSA-N -1 3 322.191 5.014 50 30 DKEAHM CCCCOc1cccc(/N=C/c2c([O-])ccc3ccccc32)c1 ZINC000004199191 563326309 /nfs/dbraw/zinc/32/63/09/563326309.db2.gz RWSZWVIBCHWVBR-PXLXIMEGSA-N -1 3 319.404 5.475 50 30 DKEAHM [O-]/N=C(\CCCCCC/C(=N\O)c1ccccc1)c1ccccc1 ZINC000004577881 527588188 /nfs/dbraw/zinc/58/81/88/527588188.db2.gz BEFLIAHHHDUGST-FLFKKZLDSA-N -1 3 324.424 5.084 50 30 DKEAHM [O-]c1ccc2ccccc2c1/C=N/c1ccccc1-c1ccccc1 ZINC000004705042 181140667 /nfs/dbraw/zinc/14/06/67/181140667.db2.gz MQBACGGJXSUUIQ-LFVJCYFKSA-N -1 3 323.395 5.963 50 30 DKEAHM Cc1ccccc1/N=C/c1c2c(ccc1[O-])oc1c2CCCC1 ZINC000004901838 181169911 /nfs/dbraw/zinc/16/99/11/181169911.db2.gz VWDAXXBLQALHQL-CIAFOILYSA-N -1 3 305.377 5.076 50 30 DKEAHM O=C(/C=C/c1c([O-])ccc2ccccc21)c1cccc2ccccc21 ZINC000005739886 181279232 /nfs/dbraw/zinc/27/92/32/181279232.db2.gz UTJPXWFTKSJOMT-FYWRMAATSA-N -1 3 324.379 5.595 50 30 DKEAHM O=C(/C=C/c1c([O-])ccc2ccccc12)c1ccccc1Cl ZINC000006576411 181356356 /nfs/dbraw/zinc/35/63/56/181356356.db2.gz ZOQFHGVWYHPQPE-ZRDIBKRKSA-N -1 3 308.764 5.095 50 30 DKEAHM CCCCCC/C=C/[C@H]([N-]C(=O)C(F)(F)F)C1CCCCC1 ZINC000008384580 563948308 /nfs/dbraw/zinc/94/83/08/563948308.db2.gz SSGXICUYACVZAB-VOMSXAGXSA-N -1 3 319.411 5.140 50 30 DKEAHM CCCCCC/C=C/[C@@H]([N-]C(=O)C(F)(F)F)C1CCCCC1 ZINC000008384582 563948178 /nfs/dbraw/zinc/94/81/78/563948178.db2.gz SSGXICUYACVZAB-NRMKIYEFSA-N -1 3 319.411 5.140 50 30 DKEAHM CC(C)(C)c1ccc([O-])c(/N=C/C=C/c2ccc([N+](=O)[O-])cc2)c1 ZINC000012381634 563367559 /nfs/dbraw/zinc/36/75/59/563367559.db2.gz NMCSXHZHGHKSNX-IJHDONFNSA-N -1 3 324.380 5.014 50 30 DKEAHM CCCCCCCCCCC/C(=N\[O-])c1cc(C)ccc1O ZINC000014243957 563398886 /nfs/dbraw/zinc/39/88/86/563398886.db2.gz OOXQDZTUGOJLHK-CZIZESTLSA-N -1 3 305.462 5.800 50 30 DKEAHM Cc1cc(/C=N/c2cccc([O-])c2)c(C)n1-c1ccc(C)c(C)c1 ZINC000015223710 563408333 /nfs/dbraw/zinc/40/83/33/563408333.db2.gz MFNPGYOVTNAOQL-LPYMAVHISA-N -1 3 318.420 5.167 50 30 DKEAHM Cc1cc(/C=N/c2ccccc2[O-])c(C)n1-c1cccc(Cl)c1 ZINC000015225964 563408431 /nfs/dbraw/zinc/40/84/31/563408431.db2.gz LPOMWOVFKHTBIN-CIAFOILYSA-N -1 3 324.811 5.204 50 30 DKEAHM [O-]c1ccccc1/C=N/c1c(Cl)cc(Cl)cc1Cl ZINC000017128757 182076253 /nfs/dbraw/zinc/07/62/53/182076253.db2.gz YDRZYEMILXPXEN-REZTVBANSA-N -1 3 300.572 5.103 50 30 DKEAHM [O-]c1ccc(Cl)cc1/C=N/c1ccc2c3c(cccc31)CC2 ZINC000018119690 182094173 /nfs/dbraw/zinc/09/41/73/182094173.db2.gz XNNGDKJXBYDDDO-SRZZPIQSSA-N -1 3 307.780 5.048 50 30 DKEAHM [O-]c1ccc(Cl)cc1/C=N/c1cc(Cl)ccc1Cl ZINC000040477012 183074873 /nfs/dbraw/zinc/07/48/73/183074873.db2.gz UFNCMDIQGLAXQI-REZTVBANSA-N -1 3 300.572 5.103 50 30 DKEAHM [O-]c1ccc(Cl)cc1/C=N/c1ccc(Cl)c(Cl)c1 ZINC000040477013 183074983 /nfs/dbraw/zinc/07/49/83/183074983.db2.gz ZJAJBOGHAGUOHU-REZTVBANSA-N -1 3 300.572 5.103 50 30 DKEAHM CC(C)c1cccc(/N=C/c2cc(Br)ccc2[O-])c1 ZINC000044835810 563462325 /nfs/dbraw/zinc/46/23/25/563462325.db2.gz MNIBHLMEBBYHLH-VCHYOVAHSA-N -1 3 318.214 5.029 50 30 DKEAHM CC(C)c1ccc(/N=C/c2cc(Br)ccc2[O-])cc1 ZINC000044835813 563462215 /nfs/dbraw/zinc/46/22/15/563462215.db2.gz KNEVYTMMXWIMGD-VCHYOVAHSA-N -1 3 318.214 5.029 50 30 DKEAHM [O-]c1ccc(Cl)cc1/C=N/c1ccc(Oc2ccccc2)cc1 ZINC000044928765 563464422 /nfs/dbraw/zinc/46/44/22/563464422.db2.gz MJCCTQICLSTMGX-FYJGNVAPSA-N -1 3 323.779 5.589 50 30 DKEAHM CCCCCCCCCCCCOC(=O)c1ccc([O-])cc1 ZINC000049877946 520011631 /nfs/dbraw/zinc/01/16/31/520011631.db2.gz BAYSQTBAJQRACX-UHFFFAOYSA-N -1 3 306.446 5.470 50 30 DKEAHM CCCCCCCCCCCC/N=C(\C)c1ccccc1[O-] ZINC000095719293 257272154 /nfs/dbraw/zinc/27/21/54/257272154.db2.gz SXFYMBFEIKOKLL-DYTRJAOYSA-N -1 3 303.490 6.122 50 30 DKEAHM [O-]c1ccc(Cl)cc1/C=N/c1cc(Cl)cc(Cl)c1 ZINC000098212988 563544657 /nfs/dbraw/zinc/54/46/57/563544657.db2.gz GKAZVFMZGJIAFE-REZTVBANSA-N -1 3 300.572 5.103 50 30 DKEAHM CCCCCCCCCCCCCCCCN1CC(=O)[N-]C1=O ZINC000100025145 563544950 /nfs/dbraw/zinc/54/49/50/563544950.db2.gz DRKXRVWPYXYCMR-UHFFFAOYSA-N -1 3 324.509 5.020 50 30 DKEAHM CCCCCCCCCCCCNC(=O)c1ccccc1[O-] ZINC000100071150 257272471 /nfs/dbraw/zinc/27/24/71/257272471.db2.gz ZETBIRNOTNNZCM-UHFFFAOYSA-N -1 3 305.462 5.043 50 30 DKEAHM Cc1ccc([O-])c(/N=C/c2sc3ccccc3c2Cl)c1 ZINC000100131989 563565267 /nfs/dbraw/zinc/56/52/67/563565267.db2.gz XHMAXRGFAJKLCU-GIJQJNRQSA-N -1 3 301.798 5.319 50 30 DKEAHM CCCCCCCCC/C(=N\[O-])c1ccc(OCCC)cc1O ZINC000100166353 563848135 /nfs/dbraw/zinc/84/81/35/563848135.db2.gz FZMBEQQNEZPYBB-CZIZESTLSA-N -1 3 321.461 5.500 50 30 DKEAHM CCCCCCCCCCC/C(=N\[O-])c1ccc(C)cc1O ZINC000100166624 563848092 /nfs/dbraw/zinc/84/80/92/563848092.db2.gz DJRCMVCFUPOPKC-CZIZESTLSA-N -1 3 305.462 5.800 50 30 DKEAHM CCCCCCCCCCOc1ccc(/C(C)=N/[O-])c(O)c1 ZINC000100167541 563848129 /nfs/dbraw/zinc/84/81/29/563848129.db2.gz OHIORSVUWCEHNT-XDJHFCHBSA-N -1 3 307.434 5.110 50 30 DKEAHM [O-]c1ccc2ccccc2c1/C=N/c1ccc(Cl)cc1Cl ZINC000100248334 563548730 /nfs/dbraw/zinc/54/87/30/563548730.db2.gz MTRUHQDIVVUTJS-KEBDBYFISA-N -1 3 316.187 5.603 50 30 DKEAHM CCCCCCCCCO[N-]C(=O)Nc1ccccc1Cl ZINC000100844537 563646187 /nfs/dbraw/zinc/64/61/87/563646187.db2.gz NKOALGBUBFDYRV-UHFFFAOYSA-N -1 3 312.841 5.144 50 30 DKEAHM [O-]c1ccc2oc3c(c2c1/C=N/C1CCCCCC1)CCCC3 ZINC000100902711 563646441 /nfs/dbraw/zinc/64/64/41/563646441.db2.gz YHRQKZGZFFFNJA-FYJGNVAPSA-N -1 3 311.425 5.159 50 30 DKEAHM [O-]c1ccc(Cl)cc1/C=N\c1ccc2c3c(cccc31)CC2 ZINC000102654667 563661076 /nfs/dbraw/zinc/66/10/76/563661076.db2.gz XNNGDKJXBYDDDO-NHDPSOOVSA-N -1 3 307.780 5.048 50 30 DKEAHM CCCCCC/C=C\[C@H]([N-]C(=O)C(F)(F)F)C1CCCCC1 ZINC000214989668 563920805 /nfs/dbraw/zinc/92/08/05/563920805.db2.gz SSGXICUYACVZAB-WVUXNXBLSA-N -1 3 319.411 5.140 50 30 DKEAHM CCCCCC/C=C\[C@@H]([N-]C(=O)C(F)(F)F)C1CCCCC1 ZINC000214989717 563920784 /nfs/dbraw/zinc/92/07/84/563920784.db2.gz SSGXICUYACVZAB-VSKPTYQZSA-N -1 3 319.411 5.140 50 30 DKEAHM [O-]c1ccc2ccccc2c1C=Nc1ccc(Cl)cc1Cl ZINC000252438253 563914927 /nfs/dbraw/zinc/91/49/27/563914927.db2.gz MTRUHQDIVVUTJS-UHFFFAOYSA-N -1 3 316.187 5.603 50 30 DKEAHM Cc1ccc(N=Cc2ccccc2OCc2ccccc2)c([O-])c1 ZINC000252461034 563915224 /nfs/dbraw/zinc/91/52/24/563915224.db2.gz KAUDRZWNJVWMDN-UHFFFAOYSA-N -1 3 317.388 5.030 50 30 DKEAHM [O-]c1ccc2ccccc2c1C=Nc1cc(Cl)cc(Cl)c1 ZINC000252463693 563915339 /nfs/dbraw/zinc/91/53/39/563915339.db2.gz SFMATYCRGKODHP-UHFFFAOYSA-N -1 3 316.187 5.603 50 30 DKEAHM Cc1ccc(N=Cc2c([O-])cc(C)c(Cl)c2C)cc1Cl ZINC000252589389 563917172 /nfs/dbraw/zinc/91/71/72/563917172.db2.gz AKFOQEDEXCTHQQ-UHFFFAOYSA-N -1 3 308.208 5.375 50 30 DKEAHM [O-]N=C(CCCCCCC(=NO)c1ccccc1)c1ccccc1 ZINC000252592255 563917378 /nfs/dbraw/zinc/91/73/78/563917378.db2.gz BEFLIAHHHDUGST-UHFFFAOYSA-N -1 3 324.424 5.084 50 30 DKEAHM Cc1ccc(N=Cc2ccc(OCc3ccccc3)cc2)c([O-])c1 ZINC000252605810 563917559 /nfs/dbraw/zinc/91/75/59/563917559.db2.gz GMLONJAXLBSQDB-UHFFFAOYSA-N -1 3 317.388 5.030 50 30 DKEAHM CC(C)(C)c1ccc([O-])c(N=C/C=C\c2ccc([N+](=O)[O-])cc2)c1 ZINC000252621997 563610987 /nfs/dbraw/zinc/61/09/87/563610987.db2.gz NMCSXHZHGHKSNX-JUGRMXGOSA-N -1 3 324.380 5.014 50 30 DKEAHM CC(C)(C)c1ccc([O-])c(N=C/C=C/c2ccc([N+](=O)[O-])cc2)c1 ZINC000252621998 563918970 /nfs/dbraw/zinc/91/89/70/563918970.db2.gz NMCSXHZHGHKSNX-UWNLQHNTSA-N -1 3 324.380 5.014 50 30 DKEAHM [O-]c1c(C=Nc2ccc3ncccc3c2)cccc1-c1ccccc1 ZINC000252623670 563919140 /nfs/dbraw/zinc/91/91/40/563919140.db2.gz OWTNESVVPMCUEF-UHFFFAOYSA-N -1 3 324.383 5.358 50 30 DKEAHM CCCCOc1cccc(N=Cc2c([O-])ccc3ccccc32)c1 ZINC000252627549 563919529 /nfs/dbraw/zinc/91/95/29/563919529.db2.gz RWSZWVIBCHWVBR-UHFFFAOYSA-N -1 3 319.404 5.475 50 30 DKEAHM [O-]c1ccc2ccccc2c1C=Nc1cccc(Cl)c1Cl ZINC000254414028 563912636 /nfs/dbraw/zinc/91/26/36/563912636.db2.gz GPKDOQXGDFCIMD-UHFFFAOYSA-N -1 3 316.187 5.603 50 30 DKEAHM [O-]c1ccc2ccccc2c1C=Nc1cc(Cl)ccc1Cl ZINC000254826638 563339935 /nfs/dbraw/zinc/33/99/35/563339935.db2.gz XKCAZLOMMZNJGR-UHFFFAOYSA-N -1 3 316.187 5.603 50 30 DKEAHM [O-]c1ccc2ccccc2c1C=Nc1cccc(C(F)(F)F)c1 ZINC000254865863 563418555 /nfs/dbraw/zinc/41/85/55/563418555.db2.gz PJAREUICBHGCKB-UHFFFAOYSA-N -1 3 315.294 5.315 50 30 DKEAHM