smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=C2/Oc3cc([O-])ccc3C2=O)cc(OC)c1[O-] ZINC000209437699 399203199 /nfs/dbraw/zinc/20/31/99/399203199.db2.gz XDYVIPZKBKOMLL-VIZOYTHASA-N -2 3 314.293 2.731 20 30 DFEDHL C[C@@H]1c2c(c([O-])ccc2F)C(=O)/C1=C\c1ccc(C(=O)[O-])[nH]1 ZINC000828143765 601330448 /nfs/dbraw/zinc/33/04/48/601330448.db2.gz QONQYXLTLQLVDX-AXDULGOBSA-N -2 3 301.273 2.941 20 30 DFEDHL N#CC1(CS(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)CCCCC1 ZINC000573031076 430699164 /nfs/dbraw/zinc/69/91/64/430699164.db2.gz JCZLWKCVECJFRJ-UHFFFAOYSA-N -2 3 322.386 2.601 20 30 DFEDHL Cc1cccc(C(=O)[O-])c1[N-]S(=O)(=O)CC1(C#N)CCCC1 ZINC000547868957 341238583 /nfs/dbraw/zinc/23/85/83/341238583.db2.gz BSBKMIBNUFXXQF-UHFFFAOYSA-N -2 3 322.386 2.519 20 30 DFEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-]c2cccc([O-])c2)c1 ZINC000160714871 425993176 /nfs/dbraw/zinc/99/31/76/425993176.db2.gz KNLXYGLQDLJCKA-UHFFFAOYSA-N -2 3 308.746 2.718 20 30 DFEDHL Cc1ccc(C(=O)C=Cc2ccccc2-c2nn[n-]n2)c([O-])c1 ZINC000826281518 607885329 /nfs/dbraw/zinc/88/53/29/607885329.db2.gz WSCQAIMOBSNATO-CLFYSBASSA-N -2 3 306.325 2.777 20 30 DFEDHL Cc1ccc([O-])c(C(=O)C=Cc2ccc(F)c(-c3nnn[n-]3)c2)c1 ZINC000826291868 608880588 /nfs/dbraw/zinc/88/05/88/608880588.db2.gz ZGGFMUSIHASMLY-QPJJXVBHSA-N -2 3 324.315 2.916 20 30 DFEDHL C[C@@H](CC#N)[N-]C(=O)C(F)(F)C(F)(F)C(=O)[N-][C@@H](C)CC#N ZINC000079812993 399087757 /nfs/dbraw/zinc/08/77/57/399087757.db2.gz DJFAEBFPGCRIPV-YUMQZZPRSA-N -2 3 322.262 2.774 20 30 DFEDHL Cc1ccc(C(=O)[O-])c([N-]S(=O)(=O)CC2(C#N)CCCC2)c1 ZINC000574531233 341761397 /nfs/dbraw/zinc/76/13/97/341761397.db2.gz NWFCPXNMJXHCAZ-UHFFFAOYSA-N -2 3 322.386 2.519 20 30 DFEDHL CC(=NNc1ccc(C(=O)[O-])cn1)c1cc(F)cc(F)c1[O-] ZINC000763369942 604668542 /nfs/dbraw/zinc/66/85/42/604668542.db2.gz YYBLYIQPLYWBJI-UHFFFAOYSA-N -2 3 307.256 2.600 20 30 DFEDHL CC(C)(C#N)CCS(=O)(=O)[N-]c1c([O-])cccc1Cl ZINC000603418642 399772296 /nfs/dbraw/zinc/77/22/96/399772296.db2.gz IKWDYVUWSWHADD-UHFFFAOYSA-N -2 3 302.783 2.727 20 30 DFEDHL C=C(C)CS(=O)(=O)[N-]c1cc(C)cc(Br)c1[O-] ZINC000290575494 335076020 /nfs/dbraw/zinc/07/60/20/335076020.db2.gz UWZMXYHTWRWAHV-UHFFFAOYSA-N -2 3 320.208 2.781 20 30 DFEDHL N#Cc1cccc([N-]S(=O)(=O)c2cccc(Cl)c2[O-])c1 ZINC000339208618 427731392 /nfs/dbraw/zinc/73/13/92/427731392.db2.gz BSGQTRABSADSEG-UHFFFAOYSA-N -2 3 308.746 2.718 20 30 DFEDHL N#CCc1ccc([N-]S(=O)(=O)c2cccc(Cl)c2[O-])cc1 ZINC000339211439 427732929 /nfs/dbraw/zinc/73/29/29/427732929.db2.gz XIMFPJDOKJKOJF-UHFFFAOYSA-N -2 3 322.773 2.912 20 30 DFEDHL CN(Cc1ccc(N=Cc2ccc(O)c([O-])c2O)cc1)C(=O)[O-] ZINC000737476592 600273911 /nfs/dbraw/zinc/27/39/11/600273911.db2.gz KXSQKXPBODOYIJ-UHFFFAOYSA-N -2 3 316.313 2.664 20 30 DFEDHL O=C(C=Cc1ccc(-c2nn[n-]n2)cc1F)c1ccccc1[O-] ZINC000822922062 607460123 /nfs/dbraw/zinc/46/01/23/607460123.db2.gz CHLPMGNISZFDBJ-BQYQJAHWSA-N -2 3 310.288 2.608 20 30 DFEDHL O=C(C=Cc1ccc(-c2nn[n-]n2)cc1F)c1ccccc1[O-] ZINC000822922066 607459910 /nfs/dbraw/zinc/45/99/10/607459910.db2.gz CHLPMGNISZFDBJ-FPLPWBNLSA-N -2 3 310.288 2.608 20 30 DFEDHL O=C(C=Cc1ccc(-c2nnn[n-]2)s1)c1ccc(F)cc1[O-] ZINC000822921914 606858946 /nfs/dbraw/zinc/85/89/46/606858946.db2.gz ACGZNNORBZGKOR-DJWKRKHSSA-N -2 3 316.317 2.669 20 30 DFEDHL O=C(C=Cc1ccc(-c2nn[n-]n2)s1)c1ccc(F)cc1[O-] ZINC000822921914 606858947 /nfs/dbraw/zinc/85/89/47/606858947.db2.gz ACGZNNORBZGKOR-DJWKRKHSSA-N -2 3 316.317 2.669 20 30 DFEDHL Cc1c(N=Cc2cc([N+](=O)[O-])ccc2[O-])cccc1-c1nnn[n-]1 ZINC000822035725 607251257 /nfs/dbraw/zinc/25/12/57/607251257.db2.gz YXGAWWXSDZDVKH-UHFFFAOYSA-N -2 3 324.300 2.540 20 30 DFEDHL Cc1c(N=Cc2cc([N+](=O)[O-])ccc2[O-])cccc1-c1nn[n-]n1 ZINC000822035725 607251258 /nfs/dbraw/zinc/25/12/58/607251258.db2.gz YXGAWWXSDZDVKH-UHFFFAOYSA-N -2 3 324.300 2.540 20 30 DFEDHL Cc1c(NN=Cc2cc(C(=O)[O-])ccc2[O-])cccc1[N+](=O)[O-] ZINC000738305890 599794147 /nfs/dbraw/zinc/79/41/47/599794147.db2.gz OLEVUMPAFNHYQU-UHFFFAOYSA-N -2 3 315.285 2.753 20 30 DFEDHL Cc1csc(C(C#N)=C([O-])c2c(C)[nH]c(C(=O)[O-])c2C)n1 ZINC000832988814 604879724 /nfs/dbraw/zinc/87/97/24/604879724.db2.gz IYRSKDKDZGFAIG-VIFPVBQESA-N -2 3 303.343 2.585 20 30 DFEDHL O=C(C=Cc1ccc(F)c(-c2nnn[n-]2)c1)c1ccccc1[O-] ZINC000826400905 608881367 /nfs/dbraw/zinc/88/13/67/608881367.db2.gz KULROMBCUSKZDJ-VURMDHGXSA-N -2 3 310.288 2.608 20 30 DFEDHL O=C(C=Cc1ccc(F)c(-c2nn[n-]n2)c1)c1ccccc1[O-] ZINC000826400905 608881369 /nfs/dbraw/zinc/88/13/69/608881369.db2.gz KULROMBCUSKZDJ-VURMDHGXSA-N -2 3 310.288 2.608 20 30 DFEDHL CC(=Cc1ccc([O-])c(Cl)c1)c1nc(C)c(C#N)c(=O)[n-]1 ZINC000436967354 297048614 /nfs/dbraw/zinc/04/86/14/297048614.db2.gz OZXMJNJXCFQMLE-VMPITWQZSA-N -2 3 301.733 2.870 20 30 DFEDHL N#CC1(CS(=O)(=O)[N-]c2ccccc2C(=O)[O-])CCCCC1 ZINC000548578326 341266128 /nfs/dbraw/zinc/26/61/28/341266128.db2.gz PBDHZXDZKMFPAB-UHFFFAOYSA-N -2 3 322.386 2.601 20 30 DFEDHL O=C(C=Cc1cccc(-c2nn[n-]n2)c1)c1ccc([O-])c(F)c1 ZINC000737795883 598641977 /nfs/dbraw/zinc/64/19/77/598641977.db2.gz CFHMCXNEANLWGX-GQCTYLIASA-N -2 3 310.288 2.608 20 30 DFEDHL O=C(C=Cc1ccc(-c2nnn[n-]2)s1)c1ccc([O-])c(F)c1 ZINC000822922177 606391586 /nfs/dbraw/zinc/39/15/86/606391586.db2.gz CPRJVSMIFPPVNQ-DJWKRKHSSA-N -2 3 316.317 2.669 20 30 DFEDHL O=C(C=Cc1ccc(-c2nn[n-]n2)s1)c1ccc([O-])c(F)c1 ZINC000822922177 606391588 /nfs/dbraw/zinc/39/15/88/606391588.db2.gz CPRJVSMIFPPVNQ-DJWKRKHSSA-N -2 3 316.317 2.669 20 30 DFEDHL O=C(C=Cc1ccc(-c2nn[n-]n2)cc1)c1cc(F)ccc1[O-] ZINC000822922735 606857640 /nfs/dbraw/zinc/85/76/40/606857640.db2.gz IWNLPAVSEWAWHW-XVNBXDOJSA-N -2 3 310.288 2.608 20 30 DFEDHL O=C(C=Cc1ccccc1-c1nnn[n-]1)c1cc(F)ccc1[O-] ZINC000826402664 607885564 /nfs/dbraw/zinc/88/55/64/607885564.db2.gz ZIKXQHFWJDCENQ-ALCCZGGFSA-N -2 3 310.288 2.608 20 30 DFEDHL O=C(C=Cc1ccccc1-c1nn[n-]n1)c1cc(F)ccc1[O-] ZINC000826402664 607885565 /nfs/dbraw/zinc/88/55/65/607885565.db2.gz ZIKXQHFWJDCENQ-ALCCZGGFSA-N -2 3 310.288 2.608 20 30 DFEDHL C=CCCS(=O)(=O)[N-]c1ccc(OC(F)(F)F)cc1[O-] ZINC000442835762 429239847 /nfs/dbraw/zinc/23/98/47/429239847.db2.gz FDECMEVRYIQCKM-UHFFFAOYSA-N -2 3 311.281 2.609 20 30 DFEDHL Cc1cccc([N-]S(=O)(=O)CC2(C#N)CCCC2)c1C(=O)[O-] ZINC000548197432 341252696 /nfs/dbraw/zinc/25/26/96/341252696.db2.gz YEWXGCXWPKSUQH-UHFFFAOYSA-N -2 3 322.386 2.519 20 30 DFEDHL O=C([O-])Nc1cc(N=Cc2ccc(O)c([O-])c2O)ccc1F ZINC000740002341 600056704 /nfs/dbraw/zinc/05/67/04/600056704.db2.gz GWULFRAHDXFYAF-UHFFFAOYSA-N -2 3 306.249 2.783 20 30 DFEDHL CSc1[n-]c(=O)c(C(=O)Nc2cccc(C)c2[O-])cc1C#N ZINC000610505926 399375179 /nfs/dbraw/zinc/37/51/79/399375179.db2.gz IGNPEHRZPUKEGF-UHFFFAOYSA-N -2 3 315.354 2.647 20 30 DFEDHL Cc1ccc(C(=O)C=Cc2cc(-c3nnn[n-]3)cs2)c([O-])c1 ZINC000822224868 606858690 /nfs/dbraw/zinc/85/86/90/606858690.db2.gz DAYRYXSBZDNAKX-HYXAFXHYSA-N -2 3 312.354 2.838 20 30 DFEDHL Cc1ccc(C(=O)C=Cc2cc(-c3nn[n-]n3)cs2)c([O-])c1 ZINC000822224868 606858692 /nfs/dbraw/zinc/85/86/92/606858692.db2.gz DAYRYXSBZDNAKX-HYXAFXHYSA-N -2 3 312.354 2.838 20 30 DFEDHL Cc1cccc(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)c1C#N ZINC000131371727 283081950 /nfs/dbraw/zinc/08/19/50/283081950.db2.gz LROILZOKDRWXCM-UHFFFAOYSA-N -2 3 306.318 2.512 20 30 DFEDHL O=C(C=Cc1ccc(-c2nn[n-]n2)cc1)c1cc(F)ccc1[O-] ZINC000822922734 606857443 /nfs/dbraw/zinc/85/74/43/606857443.db2.gz IWNLPAVSEWAWHW-CLTKARDFSA-N -2 3 310.288 2.608 20 30 DFEDHL C=CCCS(=O)(=O)[N-]c1cc(C)cc(Br)c1[O-] ZINC000182427456 427074655 /nfs/dbraw/zinc/07/46/55/427074655.db2.gz JTODMJGVHQZUKI-UHFFFAOYSA-N -2 3 320.208 2.781 20 30 DFEDHL C[C@H]1c2c(c([O-])ccc2F)C(=O)/C1=C/c1ccc(C(=O)[O-])[nH]1 ZINC000828143769 601330548 /nfs/dbraw/zinc/33/05/48/601330548.db2.gz QONQYXLTLQLVDX-TUOMEMKJSA-N -2 3 301.273 2.941 20 30 DFEDHL O=C(C=Cc1cc(-c2nnn[n-]2)cs1)c1cc(F)ccc1[O-] ZINC000822921950 606857594 /nfs/dbraw/zinc/85/75/94/606857594.db2.gz AXGAIYHHWMPIOY-DUXPYHPUSA-N -2 3 316.317 2.669 20 30 DFEDHL O=C(C=Cc1cc(-c2nn[n-]n2)cs1)c1cc(F)ccc1[O-] ZINC000822921950 606857595 /nfs/dbraw/zinc/85/75/95/606857595.db2.gz AXGAIYHHWMPIOY-DUXPYHPUSA-N -2 3 316.317 2.669 20 30 DFEDHL O=C(C=Cc1ccc(-c2nnn[n-]2)cc1)c1ccc(F)cc1[O-] ZINC000822924148 606859496 /nfs/dbraw/zinc/85/94/96/606859496.db2.gz YPTDQLRPIXDGGH-FPYGCLRLSA-N -2 3 310.288 2.608 20 30 DFEDHL O=C(C=Cc1ccc(-c2nn[n-]n2)cc1)c1ccc(F)cc1[O-] ZINC000822924148 606859497 /nfs/dbraw/zinc/85/94/97/606859497.db2.gz YPTDQLRPIXDGGH-FPYGCLRLSA-N -2 3 310.288 2.608 20 30 DFEDHL O=C(C=Cc1ccc(F)c(-c2nnn[n-]2)c1)c1ccccc1[O-] ZINC000826400904 608881605 /nfs/dbraw/zinc/88/16/05/608881605.db2.gz KULROMBCUSKZDJ-SOFGYWHQSA-N -2 3 310.288 2.608 20 30 DFEDHL O=C(C=Cc1ccc(F)c(-c2nn[n-]n2)c1)c1ccccc1[O-] ZINC000826400904 608881607 /nfs/dbraw/zinc/88/16/07/608881607.db2.gz KULROMBCUSKZDJ-SOFGYWHQSA-N -2 3 310.288 2.608 20 30 DFEDHL C=CCCCS(=O)(=O)[N-]c1c(F)ccc(C)c1C(=O)[O-] ZINC000569102374 430422406 /nfs/dbraw/zinc/42/24/06/430422406.db2.gz RRMRUFPJDQMTGI-UHFFFAOYSA-N -2 3 301.339 2.540 20 30 DFEDHL Cc1nc(C=Cc2cccc(C#N)c2)[n-]c(=O)c1CCC(=O)[O-] ZINC000347390996 316319838 /nfs/dbraw/zinc/31/98/38/316319838.db2.gz NARFGAZICXQIDG-ALCCZGGFSA-N -2 3 309.325 2.550 20 30 DFEDHL CC(C)[C@@H](/N=C/c1cc(Br)ccc1[O-])C(=O)[O-] ZINC000817926094 597140997 /nfs/dbraw/zinc/14/09/97/597140997.db2.gz MALUAUCEHOLQEK-JBARUQGQSA-N -2 3 300.152 2.683 20 30 DFEDHL O=C([O-])CCc1ccc(N=Cc2ccc(O)c([O-])c2O)cc1 ZINC000739753218 600146806 /nfs/dbraw/zinc/14/68/06/600146806.db2.gz HFMDPCSVEMMJQB-UHFFFAOYSA-N -2 3 301.298 2.571 20 30 DFEDHL C[C@H]1c2c(c([O-])ccc2F)C(=O)/C1=C\c1ccc(C(=O)[O-])[nH]1 ZINC000828143771 601330470 /nfs/dbraw/zinc/33/04/70/601330470.db2.gz QONQYXLTLQLVDX-WRDFDADTSA-N -2 3 301.273 2.941 20 30 DFEDHL O=C(C=Cc1ccc(-c2nnn[n-]2)s1)c1cc(F)ccc1[O-] ZINC000822922624 606857586 /nfs/dbraw/zinc/85/75/86/606857586.db2.gz IFXTZUIRYZGHKB-DJWKRKHSSA-N -2 3 316.317 2.669 20 30 DFEDHL O=C(C=Cc1ccc(-c2nn[n-]n2)s1)c1cc(F)ccc1[O-] ZINC000822922624 606857587 /nfs/dbraw/zinc/85/75/87/606857587.db2.gz IFXTZUIRYZGHKB-DJWKRKHSSA-N -2 3 316.317 2.669 20 30 DFEDHL O=C(C=Cc1ccc(-c2nnn[n-]2)s1)c1ccc(F)cc1[O-] ZINC000822921915 606859632 /nfs/dbraw/zinc/85/96/32/606859632.db2.gz ACGZNNORBZGKOR-GORDUTHDSA-N -2 3 316.317 2.669 20 30 DFEDHL O=C(C=Cc1ccc(-c2nn[n-]n2)s1)c1ccc(F)cc1[O-] ZINC000822921915 606859633 /nfs/dbraw/zinc/85/96/33/606859633.db2.gz ACGZNNORBZGKOR-GORDUTHDSA-N -2 3 316.317 2.669 20 30 DFEDHL O=C(C=Cc1ccccc1-c1nnn[n-]1)c1ccc([O-])c(F)c1 ZINC000826401889 607884678 /nfs/dbraw/zinc/88/46/78/607884678.db2.gz IZIKSKOAVSHKJW-FNORWQNLSA-N -2 3 310.288 2.608 20 30 DFEDHL O=C(C=Cc1ccccc1-c1nn[n-]n1)c1ccc([O-])c(F)c1 ZINC000826401889 607884679 /nfs/dbraw/zinc/88/46/79/607884679.db2.gz IZIKSKOAVSHKJW-FNORWQNLSA-N -2 3 310.288 2.608 20 30 DFEDHL Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1cccc([O-])c1F ZINC000127899637 282961618 /nfs/dbraw/zinc/96/16/18/282961618.db2.gz YNHCBFCPXFWPJG-UHFFFAOYSA-N -2 3 306.318 2.512 20 30 DFEDHL Cc1cc(S(=O)(=O)[N-]c2cccc([O-])c2F)ccc1C#N ZINC000574022917 430002657 /nfs/dbraw/zinc/00/26/57/430002657.db2.gz LSFJSOLPGBEFLR-UHFFFAOYSA-N -2 3 306.318 2.512 20 30 DFEDHL Cc1nc(C=Cc2cc(C#N)cs2)[n-]c(=O)c1CCC(=O)[O-] ZINC000443437540 316957234 /nfs/dbraw/zinc/95/72/34/316957234.db2.gz CXUWRNODURLZEP-RQOWECAXSA-N -2 3 315.354 2.611 20 30 DFEDHL O=C([O-])N1CCc2c1cccc2N=Cc1ccc(O)c([O-])c1O ZINC000832069730 603913981 /nfs/dbraw/zinc/91/39/81/603913981.db2.gz OKERYJBEZHCYPP-UHFFFAOYSA-N -2 3 314.297 2.595 20 30 DFEDHL Cc1ccc(C(=O)C=Cc2ccc(F)c(-c3nnn[n-]3)c2)c([O-])c1 ZINC000826281307 608880277 /nfs/dbraw/zinc/88/02/77/608880277.db2.gz LXUAYYZGTMMXHP-QPJJXVBHSA-N -2 3 324.315 2.916 20 30 DFEDHL Cc1ccc(C(=O)C=Cc2ccc(F)c(-c3nn[n-]n3)c2)c([O-])c1 ZINC000826281307 608880281 /nfs/dbraw/zinc/88/02/81/608880281.db2.gz LXUAYYZGTMMXHP-QPJJXVBHSA-N -2 3 324.315 2.916 20 30 DFEDHL C[C@H](CC#N)[N-]C(=O)C(F)(F)C(F)(F)C(=O)[N-][C@@H](C)CC#N ZINC000079812996 399088087 /nfs/dbraw/zinc/08/80/87/399088087.db2.gz DJFAEBFPGCRIPV-OCAPTIKFSA-N -2 3 322.262 2.774 20 30 DFEDHL N#Cc1cc(F)c(C(=O)[N-]c2cc([N+](=O)[O-])ccc2[O-])c(F)c1 ZINC000092548931 303181845 /nfs/dbraw/zinc/18/18/45/303181845.db2.gz IPUOOXGCLZIADF-UHFFFAOYSA-N -2 3 319.223 2.703 20 30 DFEDHL CC(=Cc1ccc([O-])c(Cl)c1)c1nc(C)c(C#N)c(=O)[n-]1 ZINC000193614310 268074374 /nfs/dbraw/zinc/07/43/74/268074374.db2.gz OZXMJNJXCFQMLE-YVMONPNESA-N -2 3 301.733 2.870 20 30 DFEDHL C[C@H](NC(=O)[O-])c1ccc(N=Cc2ccc(O)c([O-])c2O)cc1 ZINC000825403076 603240932 /nfs/dbraw/zinc/24/09/32/603240932.db2.gz SKJDVUWXKVLNKF-VIFPVBQESA-N -2 3 316.313 2.883 20 30 DFEDHL O=C(C=Cc1ccccc1-c1nnn[n-]1)c1ccc(F)cc1[O-] ZINC000826401703 607885412 /nfs/dbraw/zinc/88/54/12/607885412.db2.gz FDBSQULCWAFNEQ-YVMONPNESA-N -2 3 310.288 2.608 20 30 DFEDHL O=C(C=Cc1ccccc1-c1nn[n-]n1)c1ccc(F)cc1[O-] ZINC000826401703 607885413 /nfs/dbraw/zinc/88/54/13/607885413.db2.gz FDBSQULCWAFNEQ-YVMONPNESA-N -2 3 310.288 2.608 20 30 DFEDHL N#Cc1ccc(C(=O)[N-]c2cc(Cl)cc([N+](=O)[O-])c2[O-])o1 ZINC000345343100 268046291 /nfs/dbraw/zinc/04/62/91/268046291.db2.gz VBUSYBJOZKOTRG-UHFFFAOYSA-N -2 3 307.649 2.671 20 30 DFEDHL Cc1ccc([O-])c(C(=O)C=Cc2ccc(-c3nnn[n-]3)s2)c1 ZINC000822259501 606858840 /nfs/dbraw/zinc/85/88/40/606858840.db2.gz ZMCAOVGOMCOXQU-UTCJRWHESA-N -2 3 312.354 2.838 20 30 DFEDHL C[C@H](CC#N)[N-]C(=O)C(F)(F)C(F)(F)C(=O)[N-][C@H](C)CC#N ZINC000079812998 399088027 /nfs/dbraw/zinc/08/80/27/399088027.db2.gz DJFAEBFPGCRIPV-HTQZYQBOSA-N -2 3 322.262 2.774 20 30 DFEDHL CCOc1cc(/C=C/c2nc(C(=O)[O-])ccc2C#N)ccc1[O-] ZINC000193310164 268064562 /nfs/dbraw/zinc/06/45/62/268064562.db2.gz FFXUXAINDMVBHC-ZZXKWVIFSA-N -2 3 310.309 2.926 20 30 DFEDHL CSc1[n-]c(=O)c(C(=O)Nc2ccc(C)cc2[O-])cc1C#N ZINC000074070928 426038686 /nfs/dbraw/zinc/03/86/86/426038686.db2.gz QYJXEUZJZRBCBR-UHFFFAOYSA-N -2 3 315.354 2.647 20 30 DFEDHL CC(C)[C@H](/N=C\c1cc(Br)ccc1[O-])C(=O)[O-] ZINC000817951519 597016010 /nfs/dbraw/zinc/01/60/10/597016010.db2.gz MALUAUCEHOLQEK-RZBIUYHXSA-N -2 3 300.152 2.683 20 30 DFEDHL 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/nfs/dbraw/zinc/30/63/34/606306334.db2.gz AEXCUIVLRHTPOG-RQOWECAXSA-N -2 3 316.317 2.669 20 30 DFEDHL O=C(C=Cc1cc(-c2nnn[n-]2)cs1)c1cc(F)ccc1[O-] ZINC000822921951 606857409 /nfs/dbraw/zinc/85/74/09/606857409.db2.gz AXGAIYHHWMPIOY-RQOWECAXSA-N -2 3 316.317 2.669 20 30 DFEDHL O=C(C=Cc1cc(-c2nn[n-]n2)cs1)c1cc(F)ccc1[O-] ZINC000822921951 606857410 /nfs/dbraw/zinc/85/74/10/606857410.db2.gz AXGAIYHHWMPIOY-RQOWECAXSA-N -2 3 316.317 2.669 20 30 DFEDHL O=C(C=Cc1cc(-c2nnn[n-]2)cs1)c1ccc(F)cc1[O-] ZINC000822922497 606859572 /nfs/dbraw/zinc/85/95/72/606859572.db2.gz GORPUSQZHONEHY-RQOWECAXSA-N -2 3 316.317 2.669 20 30 DFEDHL O=C(C=Cc1cc(-c2nn[n-]n2)cs1)c1ccc(F)cc1[O-] ZINC000822922497 606859573 /nfs/dbraw/zinc/85/95/73/606859573.db2.gz GORPUSQZHONEHY-RQOWECAXSA-N -2 3 316.317 2.669 20 30 DFEDHL O=C([N-]c1n[n-]c(-c2ccccn2)n1)c1cc(-c2ccco2)on1 ZINC000064372325 399221750 /nfs/dbraw/zinc/22/17/50/399221750.db2.gz ZSCVAMUAGLMXNI-UHFFFAOYSA-N -2 3 322.284 2.751 20 30 DFEDHL CC(C)(C#N)CCS(=O)(=O)[N-]c1ccc(Cl)cc1[O-] ZINC000519816223 335898059 /nfs/dbraw/zinc/89/80/59/335898059.db2.gz DNZMIXSIUMIQRR-UHFFFAOYSA-N -2 3 302.783 2.727 20 30 DFEDHL O=C(Nc1nnc(C(F)(F)F)[n-]1)c1ccc([O-])c(Cl)c1 ZINC000078313041 341240104 /nfs/dbraw/zinc/24/01/04/341240104.db2.gz MMFZHMUFEDOSHV-UHFFFAOYSA-N -2 3 306.631 2.819 20 30 DFEDHL O=C(Nc1nc(C(F)(F)F)n[n-]1)c1ccc([O-])c(Cl)c1 ZINC000078313041 341240105 /nfs/dbraw/zinc/24/01/05/341240105.db2.gz MMFZHMUFEDOSHV-UHFFFAOYSA-N -2 3 306.631 2.819 20 30 DFEDHL O=C(Nc1n[n-]c(C(F)(F)F)n1)c1ccc([O-])c(Cl)c1 ZINC000078313041 341240106 /nfs/dbraw/zinc/24/01/06/341240106.db2.gz MMFZHMUFEDOSHV-UHFFFAOYSA-N -2 3 306.631 2.819 20 30 DFEDHL CC(C)(C#N)CCS(=O)(=O)[N-]c1cc(Cl)ccc1[O-] ZINC000550110957 341310228 /nfs/dbraw/zinc/31/02/28/341310228.db2.gz VLVVLSNGRRJKTP-UHFFFAOYSA-N -2 3 302.783 2.727 20 30 DFEDHL O=C(C=Cc1ccc(-c2nnn[n-]2)s1)c1cc(F)ccc1[O-] ZINC000822922626 606857553 /nfs/dbraw/zinc/85/75/53/606857553.db2.gz IFXTZUIRYZGHKB-GORDUTHDSA-N -2 3 316.317 2.669 20 30 DFEDHL O=C(C=Cc1ccc(-c2nn[n-]n2)s1)c1cc(F)ccc1[O-] ZINC000822922626 606857554 /nfs/dbraw/zinc/85/75/54/606857554.db2.gz IFXTZUIRYZGHKB-GORDUTHDSA-N -2 3 316.317 2.669 20 30 DFEDHL O=C(C=Cc1ccccc1-c1nnn[n-]1)c1cc(F)ccc1[O-] ZINC000826402665 607885775 /nfs/dbraw/zinc/88/57/75/607885775.db2.gz ZIKXQHFWJDCENQ-FNORWQNLSA-N -2 3 310.288 2.608 20 30 DFEDHL O=C(C=Cc1ccccc1-c1nn[n-]n1)c1cc(F)ccc1[O-] ZINC000826402665 607885776 /nfs/dbraw/zinc/88/57/76/607885776.db2.gz ZIKXQHFWJDCENQ-FNORWQNLSA-N -2 3 310.288 2.608 20 30 DFEDHL Cc1cc(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)ccc1C#N ZINC000435731859 268018177 /nfs/dbraw/zinc/01/81/77/268018177.db2.gz NJODQUOHDLFIEX-UHFFFAOYSA-N -2 3 306.318 2.512 20 30 DFEDHL CSc1[n-]c(=O)c(C(=O)Nc2c(C)cccc2[O-])cc1C#N ZINC000352636974 428177887 /nfs/dbraw/zinc/17/78/87/428177887.db2.gz KQLHKORFNDPRJW-UHFFFAOYSA-N -2 3 315.354 2.647 20 30 DFEDHL C=CCCC(C)(C)C[N-]S(=O)(=O)c1cc(C(=O)[O-])c(C)o1 ZINC000634654320 430067547 /nfs/dbraw/zinc/06/75/47/430067547.db2.gz FBXPUOCQVWFLGY-UHFFFAOYSA-N -2 3 315.391 2.557 20 30 DFEDHL C[C@@H](NC(=O)[O-])c1ccc(N=Cc2ccc(O)c([O-])c2O)cc1 ZINC000825403075 603241060 /nfs/dbraw/zinc/24/10/60/603241060.db2.gz SKJDVUWXKVLNKF-SECBINFHSA-N -2 3 316.313 2.883 20 30 DFEDHL Cc1ccc(C(=O)C=Cc2ccc(-c3nnn[n-]3)s2)c([O-])c1 ZINC000822224790 606858957 /nfs/dbraw/zinc/85/89/57/606858957.db2.gz ACUKOLACTPHIKM-UTCJRWHESA-N -2 3 312.354 2.838 20 30 DFEDHL Cc1ccc(C(=O)C=Cc2ccc(-c3nn[n-]n3)s2)c([O-])c1 ZINC000822224790 606858958 /nfs/dbraw/zinc/85/89/58/606858958.db2.gz ACUKOLACTPHIKM-UTCJRWHESA-N -2 3 312.354 2.838 20 30 DFEDHL O=C(C=Cc1ccccc1-c1nnn[n-]1)c1ccc([O-])c(F)c1 ZINC000826401888 607884861 /nfs/dbraw/zinc/88/48/61/607884861.db2.gz IZIKSKOAVSHKJW-ALCCZGGFSA-N -2 3 310.288 2.608 20 30 DFEDHL O=C(C=Cc1ccccc1-c1nn[n-]n1)c1ccc([O-])c(F)c1 ZINC000826401888 607884862 /nfs/dbraw/zinc/88/48/62/607884862.db2.gz IZIKSKOAVSHKJW-ALCCZGGFSA-N -2 3 310.288 2.608 20 30 DFEDHL N#Cc1ccc([N-]S(=O)(=O)c2cccc(Cl)c2[O-])cc1 ZINC000339209511 427733424 /nfs/dbraw/zinc/73/34/24/427733424.db2.gz DRHNIABBFDCBDM-UHFFFAOYSA-N -2 3 308.746 2.718 20 30 DFEDHL O=C(C=Cc1ccc(-c2nn[n-]n2)cc1)c1ccc([O-])c(F)c1 ZINC000737794932 598642040 /nfs/dbraw/zinc/64/20/40/598642040.db2.gz HAKHJZMGBQGMOG-XVNBXDOJSA-N -2 3 310.288 2.608 20 30 DFEDHL CC(C)(C(=O)[O-])c1ccc(N=Cc2ccc(O)c([O-])c2O)cc1 ZINC000736230961 600816533 /nfs/dbraw/zinc/81/65/33/600816533.db2.gz XFSWTMGKVILJRE-UHFFFAOYSA-N -2 3 315.325 2.916 20 30 DFEDHL O=C(C=Cc1ccc(-c2nnn[n-]2)s1)c1ccc([O-])c(F)c1 ZINC000822922179 606391426 /nfs/dbraw/zinc/39/14/26/606391426.db2.gz CPRJVSMIFPPVNQ-GORDUTHDSA-N -2 3 316.317 2.669 20 30 DFEDHL O=C(C=Cc1ccc(-c2nn[n-]n2)s1)c1ccc([O-])c(F)c1 ZINC000822922179 606391428 /nfs/dbraw/zinc/39/14/28/606391428.db2.gz CPRJVSMIFPPVNQ-GORDUTHDSA-N -2 3 316.317 2.669 20 30 DFEDHL Cc1cccc(S(=O)(=O)[N-]c2cccc([O-])c2F)c1C#N ZINC000131508438 283088488 /nfs/dbraw/zinc/08/84/88/283088488.db2.gz YDUHFPVERRDHJE-UHFFFAOYSA-N -2 3 306.318 2.512 20 30 DFEDHL N#Cc1cc(S(=O)(=O)[N-]c2cccc([O-])c2)ccc1Cl ZINC000134612795 283194693 /nfs/dbraw/zinc/19/46/93/283194693.db2.gz QFAVKOZOVOEDBZ-UHFFFAOYSA-N -2 3 308.746 2.718 20 30 DFEDHL C=CCCC(C)(C)C[N-]S(=O)(=O)c1cc(C)c(C(=O)[O-])o1 ZINC000634654789 430067115 /nfs/dbraw/zinc/06/71/15/430067115.db2.gz UVRDLGPDWOLKJH-UHFFFAOYSA-N -2 3 315.391 2.557 20 30 DFEDHL