smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)c1ccc(C=[NH+][N-]c2ccc(C)cc2)c([O-])c1 ZINC000004867027 170033443 /nfs/dbraw/zinc/03/34/43/170033443.db2.gz ZJZFJLJEUYVXQM-CPNJWEJPSA-N -1 3 297.402 3.993 10 30 CHEEHM Cc1ccccc1C=N[N-]c1nc2ccccc2o1 ZINC000005756122 170137606 /nfs/dbraw/zinc/13/76/06/170137606.db2.gz ZFUHFIBSXAPJSU-MHWRWJLKSA-N -1 3 251.289 3.582 10 30 CHEEHM C/C(=N\[O-])c1cccc(OCc2cccc(C)c2)c1 ZINC000021056113 171296009 /nfs/dbraw/zinc/29/60/09/171296009.db2.gz VIFSULZUDDVNFY-GHRIWEEISA-N -1 3 255.317 3.772 10 30 CHEEHM CC(C)(C)OC(=O)Nc1ccc2c(c1)CCCC2=N[O-] ZINC000252486249 329942104 /nfs/dbraw/zinc/94/21/04/329942104.db2.gz HCIMMHOKGBEVAK-UHFFFAOYSA-N -1 3 276.336 3.548 10 30 CHEEHM COc1ccc(C(C)=NNc2ccc(F)cc2F)c([O-])c1 ZINC000101760075 185757005 /nfs/dbraw/zinc/75/70/05/185757005.db2.gz VOZBHFRGLKDGJB-GIJQJNRQSA-N -1 3 292.285 3.515 10 30 CHEEHM C/C(=N\[O-])c1ccc(NC(=O)CCC2CCCC2)cc1 ZINC000019809039 170877744 /nfs/dbraw/zinc/87/77/44/170877744.db2.gz GEVCSAHWMPHRKP-LDADJPATSA-N -1 3 274.364 3.794 10 30 CHEEHM CCOc1cc(/C=N/[O-])ccc1OCc1ccccc1C ZINC000253563049 328115665 /nfs/dbraw/zinc/11/56/65/328115665.db2.gz DZKYQSDMLNRPQV-WOJGMQOQSA-N -1 3 285.343 3.781 10 30 CHEEHM Cc1cccc(Sc2cc(Cl)ccc2/C(N)=N/[O-])c1 ZINC000062789761 524811720 /nfs/dbraw/zinc/81/17/20/524811720.db2.gz YGNRYHCDESCFFW-UHFFFAOYSA-N -1 3 292.791 3.894 10 30 CHEEHM N#CC(=C([O-])c1ccccc1Cl)c1cccs1 ZINC000052902866 526492235 /nfs/dbraw/zinc/49/22/35/526492235.db2.gz HSDLBWVLVKHREM-SNVBAGLBSA-N -1 3 261.733 3.892 10 30 CHEEHM CC(F)(F)c1cccc(N=Cc2ccc(O)c([O-])c2O)c1 ZINC000588534371 1119131065 /nfs/dbraw/zinc/13/10/65/1119131065.db2.gz DSUKPOAGNUFNJZ-UHFFFAOYSA-N -1 3 293.269 3.666 10 30 CHEEHM N#CC(=C([O-])c1cc2c(s1)CCC2)c1cccs1 ZINC000052902803 526492971 /nfs/dbraw/zinc/49/29/71/526492971.db2.gz GLACMSHCSWKUNX-SNVBAGLBSA-N -1 3 273.382 3.788 10 30 CHEEHM N/C(=N/[O-])c1ccc(Cl)cc1Sc1ccccc1 ZINC000062789719 526803612 /nfs/dbraw/zinc/80/36/12/526803612.db2.gz FQTLZCVVUVOFSP-UHFFFAOYSA-N -1 3 278.764 3.586 10 30 CHEEHM C/C(=N\[O-])c1cccc(NC(=O)c2cc(C)ccc2C)c1 ZINC000019809071 170877958 /nfs/dbraw/zinc/87/79/58/170877958.db2.gz DWJKREQWSPOGQM-CPNJWEJPSA-N -1 3 282.343 3.754 10 30 CHEEHM CC/C(=N\[O-])c1ccc(OCCc2ccccc2)cc1 ZINC000021012587 171287940 /nfs/dbraw/zinc/28/79/40/171287940.db2.gz LQKZWWCUGPCFEX-ISLYRVAYSA-N -1 3 269.344 3.896 10 30 CHEEHM CC/C(=N\[O-])c1ccc(OCc2cccc(F)c2)cc1 ZINC000021022975 171290936 /nfs/dbraw/zinc/29/09/36/171290936.db2.gz ZJEKRISPUZXTRH-FBMGVBCBSA-N -1 3 273.307 3.993 10 30 CHEEHM Cc1ccc(C([O-])=C(C#N)c2cccs2)cc1F ZINC000052902690 526241074 /nfs/dbraw/zinc/24/10/74/526241074.db2.gz ZZCNOLQNNXPFBK-LLVKDONJSA-N -1 3 259.305 3.686 10 30 CHEEHM O=C1C=C(c2ccccc2)/C(=N\[O-])C=C1c1ccccc1 ZINC000105995730 186097015 /nfs/dbraw/zinc/09/70/15/186097015.db2.gz YUUWDSAVNUVPPZ-ZPHPHTNESA-N -1 3 275.307 3.567 10 30 CHEEHM C/C(=N\[O-])c1cccc(NC(=O)c2ccc(C)s2)c1 ZINC000019435158 170799478 /nfs/dbraw/zinc/79/94/78/170799478.db2.gz WHGKWSHCZVKDDS-MHWRWJLKSA-N -1 3 274.345 3.507 10 30 CHEEHM CC/C(=N\[O-])c1ccc(OCc2ccccc2)cc1 ZINC000021502575 171306251 /nfs/dbraw/zinc/30/62/51/171306251.db2.gz IWBYTWKYUIRFBJ-WUKNDPDISA-N -1 3 255.317 3.854 10 30 CHEEHM C/C(=N\[O-])c1cc(C)ccc1OCc1ccccc1 ZINC000035629170 172308865 /nfs/dbraw/zinc/30/88/65/172308865.db2.gz YLELNMJKRLGLPP-GHRIWEEISA-N -1 3 255.317 3.772 10 30 CHEEHM CCCCCCCCC[C@@H]1N[C@@H](C(=O)[O-])CCS1 ZINC000043393811 175034881 /nfs/dbraw/zinc/03/48/81/175034881.db2.gz ZQUTVHAUCCCSTG-CHWSQXEVSA-N -1 3 273.442 3.633 10 30 CHEEHM C#Cc1cccc(N[C@@H](C)c2ccc(F)cc2[O-])c1 ZINC000062744678 518366252 /nfs/dbraw/zinc/36/62/52/518366252.db2.gz HGJNTFQEFANVIS-NSHDSACASA-N -1 3 255.292 3.686 10 30 CHEEHM [O-]/N=C/c1ccc2nc(-c3ccccc3)sc2c1 ZINC000100677225 567913712 /nfs/dbraw/zinc/91/37/12/567913712.db2.gz PTMUYLSTLGORIH-OQLLNIDSSA-N -1 3 254.314 3.771 10 30 CHEEHM C/C(=N\[O-])c1ccccc1NC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000019809092 170877931 /nfs/dbraw/zinc/87/79/31/170877931.db2.gz GWCJQIFNTNCSFY-NGRJDJTJSA-N -1 3 286.375 3.650 10 30 CHEEHM CC/C(=N\[O-])c1ccc(OCc2cccc(OC)c2)cc1 ZINC000021040830 171293397 /nfs/dbraw/zinc/29/33/97/171293397.db2.gz QNPJHIMHLZLZGL-ISLYRVAYSA-N -1 3 285.343 3.863 10 30 CHEEHM CC[C@H](C)Sc1ccc(C(F)(F)F)cc1/C(N)=N/[O-] ZINC000037334751 173135950 /nfs/dbraw/zinc/13/59/50/173135950.db2.gz FTGBLXFAUAOAQD-ZETCQYMHSA-N -1 3 292.326 3.691 10 30 CHEEHM O=C(CCCCc1ccccc1)N([O-])Cc1ccccc1 ZINC000005138973 170069874 /nfs/dbraw/zinc/06/98/74/170069874.db2.gz MXZUASJHVOWCLX-UHFFFAOYSA-N -1 3 283.371 3.817 10 30 in-vivo CHEEHM Cc1cc(C)c(/N=C/c2ccc(O)c([O-])c2)c(C)c1 ZINC000006069687 170173843 /nfs/dbraw/zinc/17/38/43/170173843.db2.gz QYDUDDZUDPWGQV-RQZCQDPDSA-N -1 3 255.317 3.774 10 30 CHEEHM N#CC(=C([O-])c1ccccc1Cl)c1cccs1 ZINC000052902864 526509066 /nfs/dbraw/zinc/50/90/66/526509066.db2.gz HSDLBWVLVKHREM-JTQLQIEISA-N -1 3 261.733 3.892 10 30 CHEEHM COc1ccc(/C=N/[O-])cc1OCc1ccc(Cl)cc1 ZINC000103848074 230393439 /nfs/dbraw/zinc/39/34/39/230393439.db2.gz PFWYWQZYZYFHPE-RQZCQDPDSA-N -1 3 291.734 3.736 10 30 CHEEHM C/C(=N\[O-])c1ccccc1OCc1ccc(C)cc1 ZINC000020546358 171244057 /nfs/dbraw/zinc/24/40/57/171244057.db2.gz ZPWUIJSODCVJFR-GHRIWEEISA-N -1 3 255.317 3.772 10 30 CHEEHM N/C(=N/[O-])c1c(Cl)cccc1Sc1ccc(F)cc1 ZINC000052907839 526802335 /nfs/dbraw/zinc/80/23/35/526802335.db2.gz LFVLCOYUHBEMBU-UHFFFAOYSA-N -1 3 296.754 3.725 10 30 CHEEHM [O-]c1ccc(Cl)cc1/C=N\Cc1ccc(Cl)cn1 ZINC000588384520 1118485997 /nfs/dbraw/zinc/48/59/97/1118485997.db2.gz VJNYXKVBMYPZPK-SOFYXZRVSA-N -1 3 281.142 3.713 10 30 CHEEHM COc1ccc(/N=C\c2cc(Cl)ccc2[O-])cc1 ZINC000101442538 185740826 /nfs/dbraw/zinc/74/08/26/185740826.db2.gz FYGRJBYYFWNZLL-SXGWCWSVSA-N -1 3 261.708 3.805 10 30 CHEEHM CC/C(=N\[O-])c1ccc(OCc2ccccc2F)cc1 ZINC000020565186 171254004 /nfs/dbraw/zinc/25/40/04/171254004.db2.gz GTEASYRWXLGCOA-FBMGVBCBSA-N -1 3 273.307 3.993 10 30 CHEEHM Cc1cccc(Oc2ccc(Cl)cc2/C(N)=N/[O-])c1 ZINC000052860764 524784642 /nfs/dbraw/zinc/78/46/42/524784642.db2.gz UXLQPDCKGTYBLY-UHFFFAOYSA-N -1 3 276.723 3.535 10 30 CHEEHM Cc1ccc(NN=Cc2ccc(O)cc2[O-])cc1Cl ZINC000005163473 170072759 /nfs/dbraw/zinc/07/27/59/170072759.db2.gz FNPXGIXQIRZOCP-LZYBPNLTSA-N -1 3 276.723 3.506 10 30 CHEEHM CCCCCCCCC[C@H]1N[C@H](C(=O)[O-])CCS1 ZINC000043393808 175034829 /nfs/dbraw/zinc/03/48/29/175034829.db2.gz ZQUTVHAUCCCSTG-STQMWFEESA-N -1 3 273.442 3.633 10 30 CHEEHM Cc1ccc(Oc2cccc(Cl)c2/C(N)=N/[O-])cc1 ZINC000052906871 525476350 /nfs/dbraw/zinc/47/63/50/525476350.db2.gz LDWNJYCNKRVCMI-UHFFFAOYSA-N -1 3 276.723 3.535 10 30 CHEEHM C/C(=N\[O-])c1ccc(NC(=O)c2ccc(C)c(C)c2)cc1 ZINC000019809024 170877874 /nfs/dbraw/zinc/87/78/74/170877874.db2.gz CWPUBTQJXLOATA-CPNJWEJPSA-N -1 3 282.343 3.754 10 30 CHEEHM CC(C)(C)Sc1ccc(C(F)(F)F)cc1/C(N)=N/[O-] ZINC000037334753 173135213 /nfs/dbraw/zinc/13/52/13/173135213.db2.gz GXARMLFCMQWHIT-UHFFFAOYSA-N -1 3 292.326 3.691 10 30 CHEEHM C[C@@H]1CC[C@H](NC(=O)c2csc(=O)[n-]2)c2ccccc21 ZINC000329981915 228005982 /nfs/dbraw/zinc/00/59/82/228005982.db2.gz OEYYTYZGWSJNIL-SKDRFNHKSA-N -1 3 288.372 3.792 10 30 CHEEHM N#CC(=C([O-])c1cc(F)cc(F)c1)c1cccs1 ZINC000052902767 526492684 /nfs/dbraw/zinc/49/26/84/526492684.db2.gz ZLYXGFBTHFUDIH-LLVKDONJSA-N -1 3 263.268 3.516 10 30 CHEEHM N/C(=N/[O-])c1ccc(Cl)cc1Sc1ccc(F)cc1 ZINC000062789728 526803606 /nfs/dbraw/zinc/80/36/06/526803606.db2.gz KTFHIACRTPVNDG-UHFFFAOYSA-N -1 3 296.754 3.725 10 30 CHEEHM C/C(=N\[O-])c1ccc(NC(=O)c2cc(C)ccc2C)cc1 ZINC000019809035 170877642 /nfs/dbraw/zinc/87/76/42/170877642.db2.gz WWBNENJCASXQHD-CPNJWEJPSA-N -1 3 282.343 3.754 10 30 CHEEHM CC(=NNc1ccccc1)c1cc(Cl)ccc1[O-] ZINC000005258736 170080526 /nfs/dbraw/zinc/08/05/26/170080526.db2.gz JFBPXTKSRDRZFA-YBEGLDIGSA-N -1 3 260.724 3.882 10 30 CHEEHM C/C(=N\[O-])c1cccc(NC(=O)c2ccc(C)c(F)c2)c1 ZINC000019809056 170878028 /nfs/dbraw/zinc/87/80/28/170878028.db2.gz WIEMXBXGLQFIHH-YBFXNURJSA-N -1 3 286.306 3.585 10 30 CHEEHM N#CC(=C([O-])c1cccs1)c1cc(F)cc(F)c1 ZINC000049350111 526495246 /nfs/dbraw/zinc/49/52/46/526495246.db2.gz JGQUEQQTMXNPJT-LLVKDONJSA-N -1 3 263.268 3.516 10 30 CHEEHM N/C(=N/[O-])c1cc(Cl)ccc1Sc1cccs1 ZINC000052860905 526802356 /nfs/dbraw/zinc/80/23/56/526802356.db2.gz NQBGWRISONEMMQ-UHFFFAOYSA-N -1 3 284.793 3.647 10 30 CHEEHM CC(C)(C)C(=O)C=C([O-])C(F)(F)C(F)(F)C(F)(F)F ZINC000006022799 170169259 /nfs/dbraw/zinc/16/92/59/170169259.db2.gz GCTMXWUUEYFTEL-SNAWJCMRSA-N -1 3 296.182 3.876 10 30 CHEEHM CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000006022799 170169260 /nfs/dbraw/zinc/16/92/60/170169260.db2.gz GCTMXWUUEYFTEL-SNAWJCMRSA-N -1 3 296.182 3.876 10 30 CHEEHM O=C(C1CCC1)N([O-])c1ccc2c(c1)Cc1ccccc1-2 ZINC000027982599 171541718 /nfs/dbraw/zinc/54/17/18/171541718.db2.gz DRUKVTKLIDNMCI-UHFFFAOYSA-N -1 3 279.339 3.780 10 30 CHEEHM C/C(=N\[O-])c1cccc(NC(=O)c2sccc2C)c1 ZINC000019432159 184534541 /nfs/dbraw/zinc/53/45/41/184534541.db2.gz WXGRNOKAXUBBMB-MHWRWJLKSA-N -1 3 274.345 3.507 10 30 CHEEHM Cc1nn(C(C)C)c(C)c1C=N[N-]c1nc2ccccc2o1 ZINC000020805067 171273178 /nfs/dbraw/zinc/27/31/78/171273178.db2.gz ZEOAHLLIADMEIJ-RQZCQDPDSA-N -1 3 297.362 3.668 10 30 CHEEHM N#CC(=C([O-])c1cc(F)ccc1F)c1cccs1 ZINC000052902489 526493205 /nfs/dbraw/zinc/49/32/05/526493205.db2.gz SAZDNBMVOVNNMW-SNVBAGLBSA-N -1 3 263.268 3.516 10 30 CHEEHM N#CC=C([O-])c1c[nH]c2cc(OCc3ccccc3)ccc21 ZINC000095911145 185030573 /nfs/dbraw/zinc/03/05/73/185030573.db2.gz PNKPBYZCKOHSDM-UHFFFAOYSA-N -1 3 290.322 3.843 10 30 CHEEHM N#CC(=C([O-])c1cc2c(s1)CCC2)c1cccs1 ZINC000052902805 526507713 /nfs/dbraw/zinc/50/77/13/526507713.db2.gz GLACMSHCSWKUNX-JTQLQIEISA-N -1 3 273.382 3.788 10 30 CHEEHM Cc1occc1C([O-])=C(C#N)c1ccc(F)cc1Cl ZINC000062610508 526815047 /nfs/dbraw/zinc/81/50/47/526815047.db2.gz MBUVAVBCFNJYIP-LBPRGKRZSA-N -1 3 277.682 3.871 10 30 CHEEHM CC(C)(C)OC(=O)Nc1ccc2c(c1)CCC/C2=N\[O-] ZINC000095883329 567909359 /nfs/dbraw/zinc/90/93/59/567909359.db2.gz HCIMMHOKGBEVAK-GHRIWEEISA-N -1 3 276.336 3.548 10 30 CHEEHM N#CC=C([O-])c1c[nH]c2c1cccc2OCc1ccccc1 ZINC000095911144 567909754 /nfs/dbraw/zinc/90/97/54/567909754.db2.gz LWALCKAPXWNGMJ-UHFFFAOYSA-N -1 3 290.322 3.843 10 30 CHEEHM CC(=O)N([O-])[C@H](C)c1ccc(OCc2ccccc2)cc1 ZINC000005138831 170069859 /nfs/dbraw/zinc/06/98/59/170069859.db2.gz FSUFUKQWXOFBDQ-CYBMUJFWSA-N -1 3 285.343 3.564 10 30 CHEEHM CC(=O)N([O-])C/C=C\c1cccc(Oc2ccccc2)c1 ZINC000013550058 519471747 /nfs/dbraw/zinc/47/17/47/519471747.db2.gz CEUDWZXMLMKPNN-VURMDHGXSA-N -1 3 283.327 3.730 10 30 CHEEHM Cc1ccccc1Sc1cc(Cl)ccc1/C(N)=N/[O-] ZINC000062789755 525341877 /nfs/dbraw/zinc/34/18/77/525341877.db2.gz BOHXDHJVCKTIGE-UHFFFAOYSA-N -1 3 292.791 3.894 10 30 CHEEHM N#CC(=C([O-])c1cc(F)cc(F)c1)c1cccs1 ZINC000052902769 526507754 /nfs/dbraw/zinc/50/77/54/526507754.db2.gz ZLYXGFBTHFUDIH-NSHDSACASA-N -1 3 263.268 3.516 10 30 CHEEHM [O-]c1ccc(/C=N/c2ccc(Br)cc2)c(O)c1 ZINC000003106524 567851781 /nfs/dbraw/zinc/85/17/81/567851781.db2.gz STPDIUWDPPZMRF-OVCLIPMQSA-N -1 3 292.132 3.611 10 30 CHEEHM [O-]c1cc(O)ccc1/C=N/c1ccc(Br)cc1 ZINC000003106524 567851782 /nfs/dbraw/zinc/85/17/82/567851782.db2.gz STPDIUWDPPZMRF-OVCLIPMQSA-N -1 3 292.132 3.611 10 30 CHEEHM [O-]/N=C1/C=C(c2ccccc2)/C(=N\O)C=C1c1ccccc1 ZINC000108468454 186219054 /nfs/dbraw/zinc/21/90/54/186219054.db2.gz HSLFFQCWVDTMOX-CLFAGFIQSA-N -1 3 290.322 3.828 10 30 CHEEHM COCCCC/C(=N\[O-])c1ccc(C(F)F)cc1 ZINC000077302301 177250441 /nfs/dbraw/zinc/25/04/41/177250441.db2.gz PDTZAYCAXLZIHL-FOWTUZBSSA-N -1 3 257.280 3.619 10 30 in-vitro CHEEHM [O-]N=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000575118566 327419936 /nfs/dbraw/zinc/41/99/36/327419936.db2.gz FTCOWEXWFFJICB-DTQAZKPQSA-N -1 3 265.119 3.940 10 30 CHEEHM Cc1cccc(Oc2cccc(Cl)c2/C(N)=N/[O-])c1 ZINC000052906664 524788921 /nfs/dbraw/zinc/78/89/21/524788921.db2.gz QMMMJRAVVDWBIE-UHFFFAOYSA-N -1 3 276.723 3.535 10 30 CHEEHM N/C(=N/[O-])c1c(Cl)cccc1Sc1ccccc1F ZINC000052907822 526801795 /nfs/dbraw/zinc/80/17/95/526801795.db2.gz MBSUSRGPLDCLOO-UHFFFAOYSA-N -1 3 296.754 3.725 10 30 CHEEHM [O-]/N=C/c1cc(Cl)c(OCc2cccnc2)c(Cl)c1 ZINC000253572095 328115635 /nfs/dbraw/zinc/11/56/35/328115635.db2.gz PTXUKMCQNMTJIC-REZTVBANSA-N -1 3 297.141 3.776 10 30 CHEEHM CC(C)(C)OC(=O)Nc1ccc2c(c1)CCC/C2=N/[O-] ZINC000100488203 567913310 /nfs/dbraw/zinc/91/33/10/567913310.db2.gz HCIMMHOKGBEVAK-LGMDPLHJSA-N -1 3 276.336 3.548 10 30 CHEEHM N#CC(=C([O-])c1cccs1)c1cc(F)cc(F)c1 ZINC000049350106 526508397 /nfs/dbraw/zinc/50/83/97/526508397.db2.gz JGQUEQQTMXNPJT-NSHDSACASA-N -1 3 263.268 3.516 10 30 CHEEHM N/C(=N/[O-])c1c(Cl)cccc1OC1CCCCCC1 ZINC000052907575 526801435 /nfs/dbraw/zinc/80/14/35/526801435.db2.gz KVMPEQMXSSUXBS-UHFFFAOYSA-N -1 3 282.771 3.536 10 30 CHEEHM CCN(CC)c1ccc(/C=N\c2ccc([O-])cc2)o1 ZINC000039126956 174163876 /nfs/dbraw/zinc/16/38/76/174163876.db2.gz AGIGSHCEJYOCAD-WJDWOHSUSA-N -1 3 258.321 3.582 10 30 CHEEHM CCCCCCCc1[n-]c2ccccc2c(=O)c1C=O ZINC000100018124 567911873 /nfs/dbraw/zinc/91/18/73/567911873.db2.gz YDGMJDFKESRTIZ-UHFFFAOYSA-N -1 3 271.360 3.854 10 30 CHEEHM CCCCCCOc1ccc(/C(C)=N/[O-])cc1OC ZINC000020519799 171233674 /nfs/dbraw/zinc/23/36/74/171233674.db2.gz DLTWXDNOKYAFSA-FOWTUZBSSA-N -1 3 265.353 3.853 10 30 CHEEHM CCOc1ccc(-c2cc([O-])cc(C#N)c2)c(C)c1 ZINC000065341534 175711184 /nfs/dbraw/zinc/71/11/84/175711184.db2.gz MBLAMBDVRLFXBS-UHFFFAOYSA-N -1 3 253.301 3.638 10 30 CHEEHM C[C@@H]1CC[C@@H](NC(=O)c2csc(=O)[n-]2)c2ccccc21 ZINC000329981914 534125642 /nfs/dbraw/zinc/12/56/42/534125642.db2.gz OEYYTYZGWSJNIL-BXKDBHETSA-N -1 3 288.372 3.792 10 30 CHEEHM N/C(=N/[O-])c1cc(Cl)ccc1Sc1ccccc1F ZINC000052860886 526801876 /nfs/dbraw/zinc/80/18/76/526801876.db2.gz ZWBZVQZESDRFEB-UHFFFAOYSA-N -1 3 296.754 3.725 10 30 CHEEHM CC[C@@H](C)Sc1ccc(C(F)(F)F)cc1/C(N)=N/[O-] ZINC000037334749 173135349 /nfs/dbraw/zinc/13/53/49/173135349.db2.gz FTGBLXFAUAOAQD-SSDOTTSWSA-N -1 3 292.326 3.691 10 30 CHEEHM [O-]/N=C/c1ccc(OCc2ccc(F)cc2Cl)cc1 ZINC000253574065 328115626 /nfs/dbraw/zinc/11/56/26/328115626.db2.gz SDFXUIIPIRCCJY-CAOOACKPSA-N -1 3 279.698 3.866 10 30 CHEEHM C#Cc1cccc(N[C@H](C)c2ccc(F)cc2[O-])c1 ZINC000062744679 518367042 /nfs/dbraw/zinc/36/70/42/518367042.db2.gz HGJNTFQEFANVIS-LLVKDONJSA-N -1 3 255.292 3.686 10 30 CHEEHM CC(=NNC([S-])=NC1CCCCC1)c1ccc(C)o1 ZINC000013683691 518460320 /nfs/dbraw/zinc/46/03/20/518460320.db2.gz XRUVIUMNXHNTRP-LFIBNONCSA-N -1 3 279.409 3.520 10 30 CHEEHM [O-]c1ccc(N=Cc2cc(Cl)nc(Cl)c2)cc1 ZINC000255004271 526351527 /nfs/dbraw/zinc/35/15/27/526351527.db2.gz XCVQHNGOJBGUFL-UHFFFAOYSA-N -1 3 267.115 3.845 10 30 CHEEHM N#CC(=C([O-])c1cc(F)ccc1F)c1cccs1 ZINC000052902492 526506861 /nfs/dbraw/zinc/50/68/61/526506861.db2.gz SAZDNBMVOVNNMW-JTQLQIEISA-N -1 3 263.268 3.516 10 30 CHEEHM N/C(=N\[O-])c1ccccc1Oc1cccc2ccccc21 ZINC000020076332 170984874 /nfs/dbraw/zinc/98/48/74/170984874.db2.gz JQLZTDNVLCWUPT-UHFFFAOYSA-N -1 3 278.311 3.727 10 30 CHEEHM C/C(=N\[O-])c1cccc(OCCCc2ccccc2)c1 ZINC000021810347 171328928 /nfs/dbraw/zinc/32/89/28/171328928.db2.gz FKVYFDPBHQYCBC-NBVRZTHBSA-N -1 3 269.344 3.896 10 30 CHEEHM N#Cc1cc([O-])cc2ccc(-c3cccc(O)c3)cc12 ZINC000040380369 174249792 /nfs/dbraw/zinc/24/97/92/174249792.db2.gz PBXARVUJEROSCH-UHFFFAOYSA-N -1 3 261.280 3.790 10 30 in-vivo CHEEHM Cc1occc1C([O-])=C(C#N)c1ccc(F)cc1Cl ZINC000062610510 526815312 /nfs/dbraw/zinc/81/53/12/526815312.db2.gz MBUVAVBCFNJYIP-GFCCVEGCSA-N -1 3 277.682 3.871 10 30 CHEEHM Cc1ccc(NN=Cc2ccccc2[O-])cc1Cl ZINC000006674027 170225111 /nfs/dbraw/zinc/22/51/11/170225111.db2.gz SBDYKZICWWEZEQ-CXUHLZMHSA-N -1 3 260.724 3.800 10 30 CHEEHM CCCCCCCNc1nc(C(F)(F)F)cc(=O)[n-]1 ZINC000103613100 520059403 /nfs/dbraw/zinc/05/94/03/520059403.db2.gz XYEUQMLGMFSLEK-UHFFFAOYSA-N -1 3 277.290 3.583 10 30 CHEEHM Cc1ccc(C([O-])=C(C#N)c2cccs2)cc1F ZINC000052902688 526239486 /nfs/dbraw/zinc/23/94/86/526239486.db2.gz ZZCNOLQNNXPFBK-NSHDSACASA-N -1 3 259.305 3.686 10 30 CHEEHM C=CCc1cccc(C=N[N-]c2nc3ccccc3o2)c1O ZINC000005517740 567859476 /nfs/dbraw/zinc/85/94/76/567859476.db2.gz IFKDJVLQPWXSHM-WOJGMQOQSA-N -1 3 293.326 3.708 10 30 CHEEHM N#CC=C([O-])c1c[nH]c2cccc(OCc3ccccc3)c21 ZINC000084858818 570253437 /nfs/dbraw/zinc/25/34/37/570253437.db2.gz TYRFTFZJEHGGMZ-UHFFFAOYSA-N -1 3 290.322 3.843 10 30 CHEEHM