smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc2ccccc2c1/C=N\c1cccc(Cl)c1Cl ZINC000000061243 563212209 /nfs/dbraw/zinc/21/22/09/563212209.db2.gz GPKDOQXGDFCIMD-JMIUGGIZSA-N -1 3 316.187 5.603 40 30 DKEBHM [O-]c1ccc2ccccc2c1/C=N\c1cccc(C(F)(F)F)c1 ZINC000000061293 563212122 /nfs/dbraw/zinc/21/21/22/563212122.db2.gz PJAREUICBHGCKB-JJFYIABZSA-N -1 3 315.294 5.315 40 30 DKEBHM [O-]c1ccc2ccccc2c1/C=N\c1ccc(Cl)cc1Cl ZINC000000273870 563235143 /nfs/dbraw/zinc/23/51/43/563235143.db2.gz MTRUHQDIVVUTJS-JMIUGGIZSA-N -1 3 316.187 5.603 40 30 DKEBHM Cc1cc(/C=N/c2ccccc2[O-])c(C)n1-c1cc(C)cc(C)c1 ZINC000000277654 563235155 /nfs/dbraw/zinc/23/51/55/563235155.db2.gz KUHDOLBWUJBLHM-LPYMAVHISA-N -1 3 318.420 5.167 40 30 DKEBHM CC[C@@H](C)c1ccc(O)c(/N=C/c2cc(Cl)ccc2[O-])c1 ZINC000000344895 563607559 /nfs/dbraw/zinc/60/75/59/563607559.db2.gz CANIIBAMLMDVPZ-VURRPDKYSA-N -1 3 303.789 5.015 40 30 DKEBHM CC[C@H](C)c1ccc(O)c(/N=C/c2cc(Cl)ccc2[O-])c1 ZINC000000344898 563607465 /nfs/dbraw/zinc/60/74/65/563607465.db2.gz CANIIBAMLMDVPZ-VSMYLPJWSA-N -1 3 303.789 5.015 40 30 DKEBHM CC[C@@H](C)c1ccccc1/N=C/c1cc(Cl)cc(OC)c1[O-] ZINC000000568962 563866353 /nfs/dbraw/zinc/86/63/53/563866353.db2.gz ZBEHOLCAJPNYNX-ZICWZVMQSA-N -1 3 317.816 5.318 40 30 DKEBHM CC[C@H](C)c1ccccc1/N=C/c1cc(Cl)cc(OC)c1[O-] ZINC000000568964 563866301 /nfs/dbraw/zinc/86/63/01/563866301.db2.gz ZBEHOLCAJPNYNX-DQAKUKQTSA-N -1 3 317.816 5.318 40 30 DKEBHM CC[C@@H](C)c1ccccc1/N=C/c1cc(Cl)cc(C)c1[O-] ZINC000000568997 563866131 /nfs/dbraw/zinc/86/61/31/563866131.db2.gz KKDYMRXVFHUCDX-ZICWZVMQSA-N -1 3 301.817 5.618 40 30 DKEBHM CC[C@H](C)c1ccccc1/N=C/c1cc(Cl)cc(C)c1[O-] ZINC000000568999 563866004 /nfs/dbraw/zinc/86/60/04/563866004.db2.gz KKDYMRXVFHUCDX-DQAKUKQTSA-N -1 3 301.817 5.618 40 30 DKEBHM CCCCCCCCCCCC/N=C/c1cc(Cl)ccc1[O-] ZINC000001677109 519986446 /nfs/dbraw/zinc/98/64/46/519986446.db2.gz NQIIYWDFCPFKQV-LTGZKZEYSA-N -1 3 323.908 6.385 40 30 DKEBHM [O-]c1ccc2ccccc2c1/C=N/c1cc(Cl)ccc1Cl ZINC000002160229 563300783 /nfs/dbraw/zinc/30/07/83/563300783.db2.gz XKCAZLOMMZNJGR-KEBDBYFISA-N -1 3 316.187 5.603 40 30 DKEBHM CCCCCCCCc1ccc(/N=C/c2ccccc2[O-])cc1 ZINC000002572994 563939408 /nfs/dbraw/zinc/93/94/08/563939408.db2.gz BFSGFSNZSFJPCV-OQKWZONESA-N -1 3 309.453 6.046 40 30 DKEBHM CC(C)(C)c1ccc([O-])c(/N=C/C=C/c2cccc([N+](=O)[O-])c2)c1 ZINC000002837377 563940958 /nfs/dbraw/zinc/94/09/58/563940958.db2.gz KXPIBGVOQIDPKZ-YVUBOPQPSA-N -1 3 324.380 5.014 40 30 DKEBHM [O-]c1ccc2ccccc2c1/C=N/c1ccc2c3c(cccc31)CC2 ZINC000003114515 563942247 /nfs/dbraw/zinc/94/22/47/563942247.db2.gz POMNAAHXFYUVDA-ZVHZXABRSA-N -1 3 323.395 5.548 40 30 DKEBHM CCCCCC(/C=N/N=C\c1ccccc1[O-])=C/c1ccccc1 ZINC000005030459 181193412 /nfs/dbraw/zinc/19/34/12/181193412.db2.gz SPQAJJPMANNQQH-YBVBZODPSA-N -1 3 320.436 5.461 40 30 DKEBHM CC[C@@H](C)c1ccc([O-])c(/N=C/C=C/c2ccc([N+](=O)[O-])cc2)c1 ZINC000005247717 181221263 /nfs/dbraw/zinc/22/12/63/181221263.db2.gz BPKLBAAQPKVDNQ-ZVUDUZCESA-N -1 3 324.380 5.230 40 30 DKEBHM CC[C@H](C)c1ccc([O-])c(/N=C/C=C/c2ccc([N+](=O)[O-])cc2)c1 ZINC000005247769 181221362 /nfs/dbraw/zinc/22/13/62/181221362.db2.gz BPKLBAAQPKVDNQ-MJLFRLDFSA-N -1 3 324.380 5.230 40 30 DKEBHM C(=N/c1nc2ccccc2[n-]1)\N(c1ccccc1)c1ccccc1 ZINC000005323496 181229813 /nfs/dbraw/zinc/22/98/13/181229813.db2.gz VTIRWPNEHSYOJH-RCCKNPSSSA-N -1 3 312.376 5.061 40 30 DKEBHM CCCCCCOc1ccc(/C(CCCCCC)=N/O)c([O-])c1 ZINC000005417919 181241360 /nfs/dbraw/zinc/24/13/60/181241360.db2.gz VPJFRQXRLHPHAJ-CZIZESTLSA-N -1 3 321.461 5.500 40 30 DKEBHM CCCCCCOc1ccc(/C(CCCCCC)=N/[O-])c(O)c1 ZINC000005417919 181241359 /nfs/dbraw/zinc/24/13/59/181241359.db2.gz VPJFRQXRLHPHAJ-CZIZESTLSA-N -1 3 321.461 5.500 40 30 DKEBHM CCCCCC/C(=N\[O-])c1cc(CCCCCC)c(O)cc1O ZINC000005418462 181241475 /nfs/dbraw/zinc/24/14/75/181241475.db2.gz SFSRBIGVHDHUJI-LVZFUZTISA-N -1 3 321.461 5.369 40 30 DKEBHM Cc1ccc(/N=C(/Nc2ccc(C)cc2)c2ccc([O-])cc2)cc1 ZINC000005588199 181261081 /nfs/dbraw/zinc/26/10/81/181261081.db2.gz FXJFGFFTWIFIQD-UHFFFAOYSA-N -1 3 316.404 5.199 40 30 DKEBHM Cc1ccc(/N=C(/Nc2ccc(C)cc2)c2ccccc2[O-])cc1 ZINC000005588205 181261346 /nfs/dbraw/zinc/26/13/46/181261346.db2.gz SGDLSGKVDUDXRA-UHFFFAOYSA-N -1 3 316.404 5.199 40 30 DKEBHM CCc1ccc(-n2c(C)cc(/C=N\c3ccccc3[O-])c2C)cc1 ZINC000005611013 181263522 /nfs/dbraw/zinc/26/35/22/181263522.db2.gz YUMUIUNEYJWEQR-HMAPJEAMSA-N -1 3 318.420 5.113 40 30 DKEBHM Cc1cc(/C=N/c2ccc([O-])cc2)c(C)n1-c1cccc(Cl)c1 ZINC000005612917 181263352 /nfs/dbraw/zinc/26/33/52/181263352.db2.gz CVEHTKVSGNGNAR-CIAFOILYSA-N -1 3 324.811 5.204 40 30 DKEBHM O=C(/C=C\c1c([O-])ccc2ccccc21)c1cccc2ccccc21 ZINC000005722865 181277082 /nfs/dbraw/zinc/27/70/82/181277082.db2.gz UTJPXWFTKSJOMT-SQFISAMPSA-N -1 3 324.379 5.595 40 30 DKEBHM O=C(/C=C\c1c([O-])ccc2ccccc12)c1ccccc1Cl ZINC000005722877 181277239 /nfs/dbraw/zinc/27/72/39/181277239.db2.gz ZOQFHGVWYHPQPE-BENRWUELSA-N -1 3 308.764 5.095 40 30 DKEBHM O=C(/C=C\c1c([O-])ccc2ccccc21)c1ccc2ccccc2c1 ZINC000005722954 181277257 /nfs/dbraw/zinc/27/72/57/181277257.db2.gz OCSCHZZAEMXYDW-OWBHPGMISA-N -1 3 324.379 5.595 40 30 DKEBHM O=C(/C=C/c1c([O-])ccc2ccccc21)c1ccc2ccccc2c1 ZINC000006576604 181356553 /nfs/dbraw/zinc/35/65/53/181356553.db2.gz OCSCHZZAEMXYDW-WYMLVPIESA-N -1 3 324.379 5.595 40 30 DKEBHM C=CCc1cccc(/C=N/c2ccc(-c3ccccc3)cc2)c1[O-] ZINC000011566406 563358234 /nfs/dbraw/zinc/35/82/34/563358234.db2.gz YAARTZYHJJSODG-XQNSMLJCSA-N -1 3 313.400 5.538 40 30 DKEBHM Cc1ccc([O-])c(/N=C\c2sc3ccccc3c2Cl)c1 ZINC000013110416 563656887 /nfs/dbraw/zinc/65/68/87/563656887.db2.gz XHMAXRGFAJKLCU-NVMNQCDNSA-N -1 3 301.798 5.319 40 30 DKEBHM [O-]c1ccc2ccccc2c1/C=N\c1ccc(C(F)(F)F)cc1 ZINC000013406309 563381151 /nfs/dbraw/zinc/38/11/51/563381151.db2.gz KIRVADGRJHVVSY-JJFYIABZSA-N -1 3 315.294 5.315 40 30 DKEBHM Cc1ccc(Cl)cc1/N=C\c1c([O-])cc(C)c(Cl)c1C ZINC000016347239 182041991 /nfs/dbraw/zinc/04/19/91/182041991.db2.gz YGTORFJRNIVIIN-UWVJOHFNSA-N -1 3 308.208 5.375 40 30 DKEBHM CCCCCC(=C\c1ccccc1)/C=N\N=C/c1ccccc1[O-] ZINC000016919597 182064445 /nfs/dbraw/zinc/06/44/45/182064445.db2.gz SPQAJJPMANNQQH-CWUSJMTLSA-N -1 3 320.436 5.461 40 30 DKEBHM CCCCCC(/C=N/N=C\c1ccccc1[O-])=C\c1ccccc1 ZINC000016919602 182064378 /nfs/dbraw/zinc/06/43/78/182064378.db2.gz SPQAJJPMANNQQH-JOJVTOHGSA-N -1 3 320.436 5.461 40 30 DKEBHM [O-]c1ccc2ccccc2c1/C=N\Sc1ccc(Cl)cc1 ZINC000017062362 182073854 /nfs/dbraw/zinc/07/38/54/182073854.db2.gz CYLRWWIYEBHCSL-ODLFYWEKSA-N -1 3 313.809 5.325 40 30 DKEBHM Cc1cc([O-])c(C(C)C)cc1/N=C/c1ccc(Cl)cc1Cl ZINC000017287784 182080972 /nfs/dbraw/zinc/08/09/72/182080972.db2.gz MDRHTGYGUIHEBS-AWQFTUOYSA-N -1 3 322.235 5.881 40 30 DKEBHM Cc1ccc(C(C)C)c(O)c1/N=C\c1c([O-])ccc2ccccc12 ZINC000017312091 182082981 /nfs/dbraw/zinc/08/29/81/182082981.db2.gz VYPINFIJXBLHRG-UUYOSTAYSA-N -1 3 319.404 5.433 40 30 DKEBHM CC(Cc1ccccc1/C(=N/[O-])c1ccccc1)=C(Cl)Cl ZINC000017313613 182082884 /nfs/dbraw/zinc/08/28/84/182082884.db2.gz RHFSVMJSUCQSNH-CAPFRKAQSA-N -1 3 320.219 5.165 40 30 DKEBHM [O-]c1ccccc1/C=N/c1ccc(CSc2ccccc2)cc1 ZINC000020242153 563922718 /nfs/dbraw/zinc/92/27/18/563922718.db2.gz QEDVTRXGWULLOS-KGENOOAVSA-N -1 3 319.429 5.435 40 30 DKEBHM [O-]c1c(/C=N/c2cccc(C(F)(F)F)c2)ccc2ccccc12 ZINC000032101611 563441863 /nfs/dbraw/zinc/44/18/63/563441863.db2.gz KZBBIQYIKNGLJY-SSDVNMTOSA-N -1 3 315.294 5.315 40 30 DKEBHM [O-]c1c(/C=N/c2cc(Cl)cc(Cl)c2)ccc2ccccc12 ZINC000032101682 563441885 /nfs/dbraw/zinc/44/18/85/563441885.db2.gz FKUACTFXYUIMIV-KEBDBYFISA-N -1 3 316.187 5.603 40 30 DKEBHM [O-]c1c(/C=N/c2ccc(Cl)c(Cl)c2)ccc2ccccc12 ZINC000032101686 563442074 /nfs/dbraw/zinc/44/20/74/563442074.db2.gz RNVCOPRBUHMLTO-KEBDBYFISA-N -1 3 316.187 5.603 40 30 DKEBHM [O-]c1c(/C=N/c2cccc(Cl)c2Cl)ccc2ccccc12 ZINC000032101688 563442120 /nfs/dbraw/zinc/44/21/20/563442120.db2.gz FHHPCHFHZLIZRU-KEBDBYFISA-N -1 3 316.187 5.603 40 30 DKEBHM [O-]c1c(/C=N/c2ccc(Cl)cc2Cl)ccc2ccccc12 ZINC000032101691 563442022 /nfs/dbraw/zinc/44/20/22/563442022.db2.gz YNCALXBQJVGDSJ-KEBDBYFISA-N -1 3 316.187 5.603 40 30 DKEBHM CCCOc1ccc(/N=C\c2c([O-])ccc3ccccc32)cc1 ZINC000032194191 563442166 /nfs/dbraw/zinc/44/21/66/563442166.db2.gz VOVPSKYTIAUJBN-STZFKDTASA-N -1 3 305.377 5.085 40 30 DKEBHM CCCOc1ccc(/N=C\c2ccc3ccccc3c2[O-])cc1 ZINC000032194204 563441718 /nfs/dbraw/zinc/44/17/18/563441718.db2.gz HPIIIPGPCTXKJU-STZFKDTASA-N -1 3 305.377 5.085 40 30 DKEBHM [O-]c1c(/C=N\c2ccccc2C(F)(F)F)ccc2ccccc12 ZINC000032194210 563441845 /nfs/dbraw/zinc/44/18/45/563441845.db2.gz ZPOASSKMMBHAJV-JJFYIABZSA-N -1 3 315.294 5.315 40 30 DKEBHM C=CCc1cc(/C=N/c2ccc(C(C)C)cc2)cc(OCC)c1[O-] ZINC000059249253 563770927 /nfs/dbraw/zinc/77/09/27/563770927.db2.gz SPUKDCBLMPJQGL-HYARGMPZSA-N -1 3 323.436 5.393 40 30 DKEBHM C=CCc1cc(/C=N/c2ccccc2C(C)C)cc(OCC)c1[O-] ZINC000059249804 563771032 /nfs/dbraw/zinc/77/10/32/563771032.db2.gz DRMCWYLDXJOZIJ-HYARGMPZSA-N -1 3 323.436 5.393 40 30 DKEBHM Cc1cc(/C=N/c2cccc([O-])c2)c(C)n1-c1cc(C)cc(C)c1 ZINC000059426879 563771663 /nfs/dbraw/zinc/77/16/63/563771663.db2.gz XGJMAUQSJFRQJT-LPYMAVHISA-N -1 3 318.420 5.167 40 30 DKEBHM CCCCCCCCCCCCN([O-])C(=O)c1ccccc1 ZINC000073351308 520008349 /nfs/dbraw/zinc/00/83/49/520008349.db2.gz KQDMTFAQBVMWDP-UHFFFAOYSA-N -1 3 305.462 5.439 40 30 DKEBHM CCCOc1ccc(/N=C/c2c([O-])ccc3ccccc32)cc1 ZINC000096006187 563531384 /nfs/dbraw/zinc/53/13/84/563531384.db2.gz VOVPSKYTIAUJBN-KGENOOAVSA-N -1 3 305.377 5.085 40 30 DKEBHM [O-]c1ccc2ccccc2c1/C=N\c1ccccc1C(F)(F)F ZINC000096006188 563531280 /nfs/dbraw/zinc/53/12/80/563531280.db2.gz XQLWZDOEANVJBM-JJFYIABZSA-N -1 3 315.294 5.315 40 30 DKEBHM CCCOc1ccc(/N=C/c2ccc3ccccc3c2[O-])cc1 ZINC000096006190 563531492 /nfs/dbraw/zinc/53/14/92/563531492.db2.gz HPIIIPGPCTXKJU-KGENOOAVSA-N -1 3 305.377 5.085 40 30 DKEBHM [O-]c1c(/C=N/c2ccccc2C(F)(F)F)ccc2ccccc12 ZINC000096006191 563531373 /nfs/dbraw/zinc/53/13/73/563531373.db2.gz ZPOASSKMMBHAJV-SSDVNMTOSA-N -1 3 315.294 5.315 40 30 DKEBHM Cc1cc(/C=N/c2ccc([O-])cc2)c(C)n1-c1cc(C)cc(C)c1 ZINC000100116816 563628760 /nfs/dbraw/zinc/62/87/60/563628760.db2.gz MKDNUBYQEKLPSA-LPYMAVHISA-N -1 3 318.420 5.167 40 30 DKEBHM [O-]c1ccc2ccccc2c1/C=N/c1cccc(C(F)(F)F)c1 ZINC000100248240 563548755 /nfs/dbraw/zinc/54/87/55/563548755.db2.gz PJAREUICBHGCKB-SSDVNMTOSA-N -1 3 315.294 5.315 40 30 DKEBHM [O-]c1ccc2ccccc2c1/C=N\c1cc(Cl)cc(Cl)c1 ZINC000100248322 563628789 /nfs/dbraw/zinc/62/87/89/563628789.db2.gz SFMATYCRGKODHP-JMIUGGIZSA-N -1 3 316.187 5.603 40 30 DKEBHM [O-]c1ccc2ccccc2c1/C=N\c1ccc(Cl)c(Cl)c1 ZINC000100248326 193797170 /nfs/dbraw/zinc/79/71/70/193797170.db2.gz LTRXHTNIQLGEJM-JMIUGGIZSA-N -1 3 316.187 5.603 40 30 DKEBHM [O-]c1ccc2ccccc2c1/C=N/c1cccc(Cl)c1Cl ZINC000100248330 563776704 /nfs/dbraw/zinc/77/67/04/563776704.db2.gz GPKDOQXGDFCIMD-KEBDBYFISA-N -1 3 316.187 5.603 40 30 DKEBHM [O-]c1c(/C=N\c2cccc(C(F)(F)F)c2)ccc2ccccc12 ZINC000100248459 563548627 /nfs/dbraw/zinc/54/86/27/563548627.db2.gz KZBBIQYIKNGLJY-JJFYIABZSA-N -1 3 315.294 5.315 40 30 DKEBHM [O-]c1c(/C=N\c2cc(Cl)cc(Cl)c2)ccc2ccccc12 ZINC000100248591 563548752 /nfs/dbraw/zinc/54/87/52/563548752.db2.gz FKUACTFXYUIMIV-JMIUGGIZSA-N -1 3 316.187 5.603 40 30 DKEBHM [O-]c1c(/C=N\c2ccc(Cl)c(Cl)c2)ccc2ccccc12 ZINC000100248593 563548621 /nfs/dbraw/zinc/54/86/21/563548621.db2.gz RNVCOPRBUHMLTO-JMIUGGIZSA-N -1 3 316.187 5.603 40 30 DKEBHM [O-]c1c(/C=N\c2cccc(Cl)c2Cl)ccc2ccccc12 ZINC000100248599 563548570 /nfs/dbraw/zinc/54/85/70/563548570.db2.gz FHHPCHFHZLIZRU-JMIUGGIZSA-N -1 3 316.187 5.603 40 30 DKEBHM [O-]c1c(/C=N\c2ccc(Cl)cc2Cl)ccc2ccccc12 ZINC000100248607 563548634 /nfs/dbraw/zinc/54/86/34/563548634.db2.gz YNCALXBQJVGDSJ-JMIUGGIZSA-N -1 3 316.187 5.603 40 30 DKEBHM Cc1cc([O-])c(C(C)C)cc1/N=C/c1ccc(Cl)c(Cl)c1 ZINC000100249798 563589057 /nfs/dbraw/zinc/58/90/57/563589057.db2.gz FIGFHWWHVKRICL-AWQFTUOYSA-N -1 3 322.235 5.881 40 30 DKEBHM CCN(CC)c1ccc(/C=N/c2cc(C(C)C)c([O-])cc2C)cc1 ZINC000100323089 563592393 /nfs/dbraw/zinc/59/23/93/563592393.db2.gz UBALVLNVVLVINJ-HYARGMPZSA-N -1 3 324.468 5.421 40 30 DKEBHM [O-]c1ccc2ccccc2c1/C=N\c1cc(Cl)ccc1Cl ZINC000100356918 257232262 /nfs/dbraw/zinc/23/22/62/257232262.db2.gz XKCAZLOMMZNJGR-JMIUGGIZSA-N -1 3 316.187 5.603 40 30 DKEBHM [O-]c1ccc2ccccc2c1/C=N/c1ccc(C(F)(F)F)cc1 ZINC000100361133 257232266 /nfs/dbraw/zinc/23/22/66/257232266.db2.gz KIRVADGRJHVVSY-SSDVNMTOSA-N -1 3 315.294 5.315 40 30 DKEBHM [O-]c1ccccc1/C=N\c1c(Cl)cc(Cl)cc1Cl ZINC000100456725 563550902 /nfs/dbraw/zinc/55/09/02/563550902.db2.gz YDRZYEMILXPXEN-IDUWFGFVSA-N -1 3 300.572 5.103 40 30 DKEBHM CCCCCCCCCCC/C(=N\[O-])c1cccc(C)c1O ZINC000100922062 563554064 /nfs/dbraw/zinc/55/40/64/563554064.db2.gz OEYAOSFXIMJUAN-CZIZESTLSA-N -1 3 305.462 5.800 40 30 DKEBHM CCCCCCCCCCCc1ccc(O)c(/C(C)=N/[O-])c1 ZINC000100922065 563554087 /nfs/dbraw/zinc/55/40/87/563554087.db2.gz AVOZALTZOVZTLB-CAPFRKAQSA-N -1 3 305.462 5.664 40 30 DKEBHM CCCCCCCCSCc1ccc([O-])c2ncccc12 ZINC000100923956 563554134 /nfs/dbraw/zinc/55/41/34/563554134.db2.gz OZDAUHFJWXMPIN-UHFFFAOYSA-N -1 3 303.471 5.534 40 30 DKEBHM CCCCCCCCCCCCC/C(=N\[O-])c1ccccc1 ZINC000100924921 563554081 /nfs/dbraw/zinc/55/40/81/563554081.db2.gz KCOLLAAYRLGNFV-QZQOTICOSA-N -1 3 303.490 6.566 40 30 DKEBHM CCCCCCCC/C(=N\[O-])c1ccc(OCCCC)cc1O ZINC000100925725 256566408 /nfs/dbraw/zinc/56/64/08/256566408.db2.gz LRVKJQSEXHEZLB-CZIZESTLSA-N -1 3 321.461 5.500 40 30 DKEBHM CCCCCCCCCCCCc1ccc(O)c(/C(C)=N/[O-])c1 ZINC000100926100 563554118 /nfs/dbraw/zinc/55/41/18/563554118.db2.gz ZWWDLJZZLSBGDA-HEHNFIMWSA-N -1 3 319.489 6.054 40 30 DKEBHM CCCCCCCC(=O)c1cc(C)cc(Br)c1[O-] ZINC000100931376 563554651 /nfs/dbraw/zinc/55/46/51/563554651.db2.gz KZDNVTAUUGNFHU-UHFFFAOYSA-N -1 3 313.235 5.006 40 30 DKEBHM CCCCCCCCCCC(=N/[O-])/C(=N\O)c1ccccc1 ZINC000100932695 563554839 /nfs/dbraw/zinc/55/48/39/563554839.db2.gz CXNBLLXKQKZPPV-CLFAGFIQSA-N -1 3 304.434 5.226 40 30 DKEBHM Cc1ccc(Cl)cc1/N=C/c1c([O-])cc(C)c(Cl)c1C ZINC000100933801 563554844 /nfs/dbraw/zinc/55/48/44/563554844.db2.gz YGTORFJRNIVIIN-UFWORHAWSA-N -1 3 308.208 5.375 40 30 DKEBHM CCCCCCCCCCC/C(=N\[O-])c1ccc(O)cc1O ZINC000100934550 563554623 /nfs/dbraw/zinc/55/46/23/563554623.db2.gz KZAGWSOMEDILLX-HTXNQAPBSA-N -1 3 307.434 5.197 40 30 DKEBHM CCCCCCCCCCCC(=O)c1cc(Cl)ccc1[O-] ZINC000100934558 563554683 /nfs/dbraw/zinc/55/46/83/563554683.db2.gz PCRXMJZAAJPZRM-UHFFFAOYSA-N -1 3 310.865 6.149 40 30 DKEBHM CCCCCCCCCCC/C(=N\O)c1ccc(OC)cc1[O-] ZINC000100934560 563554725 /nfs/dbraw/zinc/55/47/25/563554725.db2.gz PHRGSELPTKNBMF-CZIZESTLSA-N -1 3 321.461 5.500 40 30 DKEBHM CCCCCCCCCCC/C(=N\[O-])c1ccc(OC)cc1O ZINC000100934560 563554723 /nfs/dbraw/zinc/55/47/23/563554723.db2.gz PHRGSELPTKNBMF-CZIZESTLSA-N -1 3 321.461 5.500 40 30 DKEBHM CCCCCCCCCC(=O)c1ccc2ccc(C)nc2c1[O-] ZINC000100935830 563554798 /nfs/dbraw/zinc/55/47/98/563554798.db2.gz UWSYVXVNQQKGLW-UHFFFAOYSA-N -1 3 313.441 5.572 40 30 DKEBHM CCCCCCCCc1ccc(-c2ccc(/C=N/[O-])cc2)cc1 ZINC000100954937 563554661 /nfs/dbraw/zinc/55/46/61/563554661.db2.gz ZPMWJPRVMNIIIK-OQKWZONESA-N -1 3 309.453 6.065 40 30 DKEBHM Cc1cc(/C=N\c2ccccc2[O-])c(C)n1-c1cccc(Cl)c1 ZINC000101751266 563634490 /nfs/dbraw/zinc/63/44/90/563634490.db2.gz LPOMWOVFKHTBIN-MTJSOVHGSA-N -1 3 324.811 5.204 40 30 DKEBHM [O-]/N=C1/c2ccccc2N=C1c1ccc(C2CCCCC2)cc1 ZINC000102998889 568418563 /nfs/dbraw/zinc/41/85/63/568418563.db2.gz JKCDPMDEWLXVTJ-XDOYNYLZSA-N -1 3 304.393 5.047 40 30 DKEBHM CCCCCCCCCCCCOc1ccc(/C(C)=N/[O-])cc1 ZINC000103005556 563560822 /nfs/dbraw/zinc/56/08/22/563560822.db2.gz SRQMHNUOUWZCHV-DYTRJAOYSA-N -1 3 319.489 6.185 40 30 DKEBHM CCCCCC(/C=N\N=C/c1ccccc1[O-])=C/c1ccccc1 ZINC000104099040 563562584 /nfs/dbraw/zinc/56/25/84/563562584.db2.gz SPQAJJPMANNQQH-IATPPFKBSA-N -1 3 320.436 5.461 40 30 DKEBHM [O-]c1ccc2ccccc2c1/C=N/Sc1ccc(Cl)cc1 ZINC000104191029 257232564 /nfs/dbraw/zinc/23/25/64/257232564.db2.gz CYLRWWIYEBHCSL-YBFXNURJSA-N -1 3 313.809 5.325 40 30 DKEBHM CCCCCCCCCCCCCOC(=O)c1ccc([O-])cc1 ZINC000104206625 257232492 /nfs/dbraw/zinc/23/24/92/257232492.db2.gz AKVYEIVWNCVUPZ-UHFFFAOYSA-N -1 3 320.473 5.860 40 30 DKEBHM Cc1ccc(C(C)C)c(O)c1/N=C/c1c([O-])ccc2ccccc12 ZINC000104372149 563564360 /nfs/dbraw/zinc/56/43/60/563564360.db2.gz VYPINFIJXBLHRG-WSDLNYQXSA-N -1 3 319.404 5.433 40 30 DKEBHM CC(Cc1ccccc1/C(=N\[O-])c1ccccc1)=C(Cl)Cl ZINC000104375958 563564384 /nfs/dbraw/zinc/56/43/84/563564384.db2.gz RHFSVMJSUCQSNH-SILNSSARSA-N -1 3 320.219 5.165 40 30 DKEBHM CCCCCCCCOc1c(Cl)cc(/C=N\[O-])cc1Cl ZINC000109139155 563924546 /nfs/dbraw/zinc/92/45/46/563924546.db2.gz XNRZUYIXTSOWAI-WQRHYEAKSA-N -1 3 318.244 5.541 40 30 DKEBHM Cc1cc2c(cc1/C=N/c1ccc([O-])cc1)[C@H](C)CC(C)(C)N2C ZINC000198077034 201423496 /nfs/dbraw/zinc/42/34/96/201423496.db2.gz TWRQZJBIAVRBOH-IKMPRTQCSA-N -1 3 322.452 5.173 40 30 DKEBHM Cc1cc2c(cc1/C=N/c1ccc([O-])cc1)[C@@H](C)CC(C)(C)N2C ZINC000198077040 563681037 /nfs/dbraw/zinc/68/10/37/563681037.db2.gz TWRQZJBIAVRBOH-NSMHLIOHSA-N -1 3 322.452 5.173 40 30 DKEBHM CCN1c2ccc(/C=N\c3ccccc3[O-])cc2C(C)=CC1(C)C ZINC000223473958 563733942 /nfs/dbraw/zinc/73/39/42/563733942.db2.gz HLNFXAXIVXTECM-HMAPJEAMSA-N -1 3 320.436 5.165 40 30 DKEBHM Cc1cc2c(cc1/C=N\c1ccccc1[O-])C(C)=CC(C)(C)N2C ZINC000223498033 563734502 /nfs/dbraw/zinc/73/45/02/563734502.db2.gz BSYLDSFRIKZPPL-XKZIYDEJSA-N -1 3 320.436 5.083 40 30 DKEBHM CCN1c2ccc(/C=N\c3ccccc3[O-])cc2[C@@H](C)CC1(C)C ZINC000223540414 563734571 /nfs/dbraw/zinc/73/45/71/563734571.db2.gz LILAJWBGWZUDEG-HSMAQGNYSA-N -1 3 322.452 5.255 40 30 DKEBHM Cc1cc2c(cc1/C=N\c1ccccc1[O-])[C@@H](C)CC(C)(C)N2C ZINC000223571705 563734466 /nfs/dbraw/zinc/73/44/66/563734466.db2.gz GIWPYLNLFREODB-PXNCGERRSA-N -1 3 322.452 5.173 40 30 DKEBHM Cc1cc2c(cc1/C=N\c1ccccc1[O-])[C@H](C)CC(C)(C)N2C ZINC000223571762 518187958 /nfs/dbraw/zinc/18/79/58/518187958.db2.gz GIWPYLNLFREODB-VUZLNAKASA-N -1 3 322.452 5.173 40 30 DKEBHM [O-]c1ccc2ccccc2c1C=Nc1ccc(C(F)(F)F)cc1 ZINC000245239551 256606149 /nfs/dbraw/zinc/60/61/49/256606149.db2.gz KIRVADGRJHVVSY-UHFFFAOYSA-N -1 3 315.294 5.315 40 30 DKEBHM Cc1ccc(Cl)cc1N=Cc1c([O-])cc(C)c(Cl)c1C ZINC000254384986 341476677 /nfs/dbraw/zinc/47/66/77/341476677.db2.gz YGTORFJRNIVIIN-UHFFFAOYSA-N -1 3 308.208 5.375 40 30 DKEBHM [O-]c1ccc2ccccc2c1C=Nc1ccc(Cl)c(Cl)c1 ZINC000254483657 341481191 /nfs/dbraw/zinc/48/11/91/341481191.db2.gz LTRXHTNIQLGEJM-UHFFFAOYSA-N -1 3 316.187 5.603 40 30 DKEBHM CCN1c2ccc(/C=N\c3ccccc3[O-])cc2[C@H](C)CC1(C)C ZINC000260567426 333129621 /nfs/dbraw/zinc/12/96/21/333129621.db2.gz LILAJWBGWZUDEG-YZLQOSHFSA-N -1 3 322.452 5.255 40 30 DKEBHM [O-]c1c(C=Nc2cccc(Cl)c2Cl)ccc2ccccc12 ZINC000260840570 333624054 /nfs/dbraw/zinc/62/40/54/333624054.db2.gz FHHPCHFHZLIZRU-UHFFFAOYSA-N -1 3 316.187 5.603 40 30 DKEBHM [O-]c1c(C=Nc2cc(Cl)cc(Cl)c2)ccc2ccccc12 ZINC000260840573 563926291 /nfs/dbraw/zinc/92/62/91/563926291.db2.gz FKUACTFXYUIMIV-UHFFFAOYSA-N -1 3 316.187 5.603 40 30 DKEBHM [O-]c1c(C=Nc2cccc(C(F)(F)F)c2)ccc2ccccc12 ZINC000260840607 563926360 /nfs/dbraw/zinc/92/63/60/563926360.db2.gz KZBBIQYIKNGLJY-UHFFFAOYSA-N -1 3 315.294 5.315 40 30 DKEBHM [O-]c1c(C=Nc2ccc(Cl)c(Cl)c2)ccc2ccccc12 ZINC000260840649 563926281 /nfs/dbraw/zinc/92/62/81/563926281.db2.gz RNVCOPRBUHMLTO-UHFFFAOYSA-N -1 3 316.187 5.603 40 30 DKEBHM [O-]c1c(C=Nc2ccc(Cl)cc2Cl)ccc2ccccc12 ZINC000260840673 563926283 /nfs/dbraw/zinc/92/62/83/563926283.db2.gz YNCALXBQJVGDSJ-UHFFFAOYSA-N -1 3 316.187 5.603 40 30 DKEBHM Cc1cc(/C=N/c2ccc([O-])cc2)c(C)n1-c1ccc(Cl)cc1 ZINC000408737504 257227483 /nfs/dbraw/zinc/22/74/83/257227483.db2.gz BXSQTOCMSSFWIW-CIAFOILYSA-N -1 3 324.811 5.204 40 30 DKEBHM Cc1cc(/C=N\c2ccccc2[O-])c(C)n1-c1ccc(C)c(C)c1 ZINC000408741317 257226824 /nfs/dbraw/zinc/22/68/24/257226824.db2.gz PBTDMHWIRSEEEF-XKZIYDEJSA-N -1 3 318.420 5.167 40 30 DKEBHM Cc1cc(/C=N\c2ccc([O-])cc2)c(C)n1-c1ccc(C)c(C)c1 ZINC000408741472 257226874 /nfs/dbraw/zinc/22/68/74/257226874.db2.gz PYIBNRYFDKVFNA-XKZIYDEJSA-N -1 3 318.420 5.167 40 30 DKEBHM CCc1ccc(-n2c(C)cc(/C=N/c3ccc([O-])cc3)c2C)cc1 ZINC000408753142 257226963 /nfs/dbraw/zinc/22/69/63/257226963.db2.gz IBLRMHTZSOFNIL-HYARGMPZSA-N -1 3 318.420 5.113 40 30 DKEBHM CCc1ccccc1-n1c(C)cc(/C=N/c2ccc([O-])cc2)c1C ZINC000408964622 257225499 /nfs/dbraw/zinc/22/54/99/257225499.db2.gz CYFVRJQVNKAQPJ-HYARGMPZSA-N -1 3 318.420 5.113 40 30 DKEBHM CCc1ccccc1-n1c(C)cc(/C=N\c2ccccc2[O-])c1C ZINC000408965406 257225272 /nfs/dbraw/zinc/22/52/72/257225272.db2.gz GYKMXNAMARHGSX-HMAPJEAMSA-N -1 3 318.420 5.113 40 30 DKEBHM [O-]c1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=N/c1ccco1 ZINC000409088427 257223619 /nfs/dbraw/zinc/22/36/19/257223619.db2.gz JITPQKDEXIZVLI-LPYMAVHISA-N -1 3 321.420 5.204 40 30 DKEBHM Cc1ccc(Sc2ccc(/C=N/c3ccc([O-])cc3)cc2)cc1 ZINC000409220616 257220491 /nfs/dbraw/zinc/22/04/91/257220491.db2.gz CHCAIHWIDBRKOV-KGENOOAVSA-N -1 3 319.429 5.602 40 30 DKEBHM Cc1ccc(Sc2ccc(/C=N\c3ccccc3[O-])cc2)cc1 ZINC000409246703 257219987 /nfs/dbraw/zinc/21/99/87/257219987.db2.gz AOIKBOZBDOMOFL-STZFKDTASA-N -1 3 319.429 5.602 40 30 DKEBHM