smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccccc1S(=O)(=O)[N-]c1ccc(F)cc1Cl ZINC000034973230 398549654 /nfs/dbraw/zinc/54/96/54/398549654.db2.gz IMYIELNJVLZBHV-UHFFFAOYSA-N -1 3 300.742 2.862 10 0 DFAEHM COc1ccc(S(=O)(=O)[N-]c2ccc(N(C)C)cc2)cc1 ZINC000005681094 181271605 /nfs/dbraw/zinc/27/16/05/181271605.db2.gz AGEJGXPRZNBYNL-UHFFFAOYSA-N -1 3 306.387 2.562 10 0 DFAEHM CCC[C@H](N)C(=O)Nc1cc(Cl)cc(Br)c1[O-] ZINC000236932916 202079281 /nfs/dbraw/zinc/07/92/81/202079281.db2.gz UCLSUUHSIKPWNP-QMMMGPOBSA-N -1 3 321.602 2.874 10 0 DFAEHM Brc1nc2[n-]cnc(NCc3ccccc3)c-2n1 ZINC000149957710 398919369 /nfs/dbraw/zinc/91/93/69/398919369.db2.gz MDLGSVLPTQBEDA-UHFFFAOYSA-N -1 3 304.151 2.728 10 0 DFAEHM Brc1nc2nc[n-]c(NCc3ccccc3)c-2n1 ZINC000149957710 398919374 /nfs/dbraw/zinc/91/93/74/398919374.db2.gz MDLGSVLPTQBEDA-UHFFFAOYSA-N -1 3 304.151 2.728 10 0 DFAEHM Brc1nc2c([n-]1)ncnc2NCc1ccccc1 ZINC000149957710 398919377 /nfs/dbraw/zinc/91/93/77/398919377.db2.gz MDLGSVLPTQBEDA-UHFFFAOYSA-N -1 3 304.151 2.728 10 0 DFAEHM Brc1nc2ncnc(NCc3ccccc3)c2[n-]1 ZINC000149957710 398919381 /nfs/dbraw/zinc/91/93/81/398919381.db2.gz MDLGSVLPTQBEDA-UHFFFAOYSA-N -1 3 304.151 2.728 10 0 DFAEHM [O-]C1=C[C@H](c2ccccc2)NC(=Nc2nc3ccccc3o2)N1 ZINC000005947834 181299845 /nfs/dbraw/zinc/29/98/45/181299845.db2.gz OTPJGGIUNKIAIN-CYBMUJFWSA-N -1 3 306.325 2.857 10 0 DFAEHM Cc1nn(C)c2ncc(C=Cc3nc4c(c(=O)[n-]3)CCCC4)cc12 ZINC000170656267 399014122 /nfs/dbraw/zinc/01/41/22/399014122.db2.gz VZNJEAFHPKOIBE-BQYQJAHWSA-N -1 3 321.384 2.822 10 0 DFAEHM N[C@H](C(=O)Nc1cc(Br)ccc1[O-])c1ccccc1 ZINC000094573614 193381657 /nfs/dbraw/zinc/38/16/57/193381657.db2.gz ZLKVDWUBPJTUDP-ZDUSSCGKSA-N -1 3 321.174 2.793 10 0 DFAEHM O=C([O-])[C@H](NC[C@@H]1CCCO1)c1ccc(Cl)c(Cl)c1 ZINC000037956734 182942934 /nfs/dbraw/zinc/94/29/34/182942934.db2.gz TZUSIMADJBVVQU-JOYOIKCWSA-N -1 3 304.173 2.888 10 0 DFAEHM CCOc1cccc(CNc2nc(C(F)(F)F)cc(=O)[n-]2)c1 ZINC000057342761 184034096 /nfs/dbraw/zinc/03/40/96/184034096.db2.gz WHNKIHRQJLCMIJ-UHFFFAOYSA-N -1 3 313.279 2.800 10 0 DFAEHM O=S(=O)(c1cccc(-c2ccc(F)c([O-])c2)c1)N1CCCC1 ZINC000065341242 184325427 /nfs/dbraw/zinc/32/54/27/184325427.db2.gz DVOIQAVCFODBRO-UHFFFAOYSA-N -1 3 321.373 2.983 10 0 DFAEHM O=C(c1cc2c(cc1[O-])CCCC2)N1CCC[C@@H]1c1ncc[nH]1 ZINC000333063233 268372075 /nfs/dbraw/zinc/37/20/75/268372075.db2.gz NMCLLNDEJVAWSF-OAHLLOKOSA-N -1 3 311.385 2.971 10 0 DFAEHM O=S(=O)(c1ccc2nc(C(F)(F)F)[n-]c2c1)C(F)(F)F ZINC000221038690 426576705 /nfs/dbraw/zinc/57/67/05/426576705.db2.gz YUOSBSCKXCOAGU-UHFFFAOYSA-N -1 3 318.198 2.875 10 0 DFAEHM O=S(=O)(c1ccc2[n-]c(C(F)(F)F)nc2c1)C(F)(F)F ZINC000221038690 426576708 /nfs/dbraw/zinc/57/67/08/426576708.db2.gz YUOSBSCKXCOAGU-UHFFFAOYSA-N -1 3 318.198 2.875 10 0 DFAEHM COc1cc([O-])c(I)c(C(F)F)c1 ZINC000575669822 430091184 /nfs/dbraw/zinc/09/11/84/430091184.db2.gz PPOIGUHPGHDYJZ-UHFFFAOYSA-N -1 3 300.042 2.943 10 0 DFAEHM COC(=O)Cc1c([O-])ccc(Br)c1C(F)(F)F ZINC000575712346 430097247 /nfs/dbraw/zinc/09/72/47/430097247.db2.gz JUTMEXBABSFBIA-UHFFFAOYSA-N -1 3 313.069 2.889 10 0 DFAEHM Nc1cc([O-])cc(C(F)(F)F)c1I ZINC000575727456 430097638 /nfs/dbraw/zinc/09/76/38/430097638.db2.gz FIFLMEHMMQNJKK-UHFFFAOYSA-N -1 3 303.021 2.598 10 0 DFAEHM Nc1ccc(C(F)(F)F)c(I)c1[O-] ZINC000575727923 430098774 /nfs/dbraw/zinc/09/87/74/430098774.db2.gz LEQUXZKKCJFXGL-UHFFFAOYSA-N -1 3 303.021 2.598 10 0 DFAEHM O=C([O-])CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1 ZINC000299777831 280070721 /nfs/dbraw/zinc/07/07/21/280070721.db2.gz FOXBDIFASPJKFO-MRXNPFEDSA-N -1 3 301.317 2.846 10 0 DFAEHM CC(C)[C@H](N)C(=O)Nc1cc(Cl)cc(Br)c1[O-] ZINC000236790052 202009837 /nfs/dbraw/zinc/00/98/37/202009837.db2.gz FWJQXFQKOJTIQE-VIFPVBQESA-N -1 3 321.602 2.730 10 0 DFAEHM COc1ccc(CCc2cc([O-])c3c(=O)ccc(O)c-3o2)cc1 ZINC000006018238 181306254 /nfs/dbraw/zinc/30/62/54/181306254.db2.gz PCLFEHAPITXKJL-UHFFFAOYSA-N -1 3 312.321 2.998 10 0 biogenic,in-vitro DFAEHM Cc1nc(S(=O)(=O)Cc2ccncc2)[n-]c1-c1ccccc1 ZINC000191081984 399168831 /nfs/dbraw/zinc/16/88/31/399168831.db2.gz DPAXARLKFPXJRQ-UHFFFAOYSA-N -1 3 313.382 2.754 10 0 DFAEHM Cc1[n-]c(S(=O)(=O)Cc2ccncc2)nc1-c1ccccc1 ZINC000191081984 399168836 /nfs/dbraw/zinc/16/88/36/399168836.db2.gz DPAXARLKFPXJRQ-UHFFFAOYSA-N -1 3 313.382 2.754 10 0 DFAEHM COc1cccc(NC(=O)c2c[n-]c3ccc(OC)cc3c2=O)c1 ZINC000039962775 183025420 /nfs/dbraw/zinc/02/54/20/183025420.db2.gz WKDVVASEAWDNPH-UHFFFAOYSA-N -1 3 324.336 2.798 10 0 DFAEHM O=C([O-])C[C@@H]1CCCN1Cc1sccc1Br ZINC000043680902 183380090 /nfs/dbraw/zinc/38/00/90/183380090.db2.gz BJXSSIBVAVAMIK-QMMMGPOBSA-N -1 3 304.209 2.950 10 0 DFAEHM CCN(Cc1ccccc1Br)C[C@H](C)C(=O)[O-] ZINC000061220631 184166137 /nfs/dbraw/zinc/16/61/37/184166137.db2.gz PACBYRAMZWDMPK-JTQLQIEISA-N -1 3 300.196 2.992 10 0 DFAEHM CC(C)C[C@@H]([NH2+]Cc1ccc([O-])c(Br)c1)C(=O)[O-] ZINC000062702783 184248280 /nfs/dbraw/zinc/24/82/80/184248280.db2.gz CFBQCHITDWWGPX-LLVKDONJSA-N -1 3 316.195 2.744 10 0 DFAEHM [O-]c1ccc(OC(F)F)c(I)c1F ZINC000575660710 430089289 /nfs/dbraw/zinc/08/92/89/430089289.db2.gz YQMBFNKKCMTOEB-UHFFFAOYSA-N -1 3 304.005 2.737 10 0 DFAEHM CCOC(=O)c1cc([O-])cc(OC(F)F)c1Br ZINC000575700785 430096062 /nfs/dbraw/zinc/09/60/62/430096062.db2.gz WYOMJKKAKICSEW-UHFFFAOYSA-N -1 3 311.078 2.933 10 0 DFAEHM Nc1cc(I)cc([O-])c1C(F)(F)F ZINC000575729209 430098047 /nfs/dbraw/zinc/09/80/47/430098047.db2.gz XDACVNVGNLXWFP-UHFFFAOYSA-N -1 3 303.021 2.598 10 0 DFAEHM Nc1cc([O-])c(I)c(C(F)(F)F)c1 ZINC000575727927 430098540 /nfs/dbraw/zinc/09/85/40/430098540.db2.gz LGKYPKUFDNBSBA-UHFFFAOYSA-N -1 3 303.021 2.598 10 0 DFAEHM Nc1cc([O-])c(C(F)(F)F)cc1I ZINC000575727878 430098636 /nfs/dbraw/zinc/09/86/36/430098636.db2.gz IGOVYHFQSQZCMD-UHFFFAOYSA-N -1 3 303.021 2.598 10 0 DFAEHM Cc1nnc([N-]C(=O)c2sc3nc(C)ccc3c2N)s1 ZINC000004140801 279229686 /nfs/dbraw/zinc/22/96/86/279229686.db2.gz FKFVWCSMEVSQQO-UHFFFAOYSA-N -1 3 305.388 2.599 10 0 DFAEHM COc1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c(OC)c1)CC2=O ZINC000001561070 560182265 /nfs/dbraw/zinc/18/22/65/560182265.db2.gz QZJVBGCZOLNWHW-CQSZACIVSA-N -1 3 316.309 2.822 10 0 biogenic,in-vitro DFAEHM Nc1nc2nc(-c3ccco3)nc-2c(OCc2ccccc2)[n-]1 ZINC000090602094 185306182 /nfs/dbraw/zinc/30/61/82/185306182.db2.gz QLTYWTMYIHGNLF-UHFFFAOYSA-N -1 3 307.313 2.774 10 0 DFAEHM Nc1nc(OCc2ccccc2)c2nc(-c3ccco3)nc-2[n-]1 ZINC000090602094 185306183 /nfs/dbraw/zinc/30/61/83/185306183.db2.gz QLTYWTMYIHGNLF-UHFFFAOYSA-N -1 3 307.313 2.774 10 0 DFAEHM Nc1nc2[n-]c(-c3ccco3)nc2c(OCc2ccccc2)n1 ZINC000090602094 185306184 /nfs/dbraw/zinc/30/61/84/185306184.db2.gz QLTYWTMYIHGNLF-UHFFFAOYSA-N -1 3 307.313 2.774 10 0 DFAEHM Nc1nc2nc(-c3ccco3)[n-]c2c(OCc2ccccc2)n1 ZINC000090602094 185306185 /nfs/dbraw/zinc/30/61/85/185306185.db2.gz QLTYWTMYIHGNLF-UHFFFAOYSA-N -1 3 307.313 2.774 10 0 DFAEHM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(N)c2)cc1 ZINC000032228716 398527734 /nfs/dbraw/zinc/52/77/34/398527734.db2.gz CUCSPPDJJOQUOF-UHFFFAOYSA-N -1 3 312.778 2.732 10 0 DFAEHM CSc1cccc([N-]C(=O)c2nc(-c3cnccn3)no2)c1 ZINC000044122184 398636833 /nfs/dbraw/zinc/63/68/33/398636833.db2.gz SWHVQQDYGWXVHG-UHFFFAOYSA-N -1 3 313.342 2.501 10 0 DFAEHM CC(C)=CCN1CCC(Oc2cccnc2C)(C(=O)[O-])CC1 ZINC000072458429 191172582 /nfs/dbraw/zinc/17/25/82/191172582.db2.gz CUPXNCPPCGIWLF-UHFFFAOYSA-N -1 3 304.390 2.654 10 0 DFAEHM CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@H](C(=O)[O-])[C@@H]1C(=O)OCCN(C)C ZINC000004025403 181063435 /nfs/dbraw/zinc/06/34/35/181063435.db2.gz AZDHNVVDNXRURH-XUWVNRHRSA-N -1 3 323.433 2.587 10 0 DFAEHM Cn1c(-c2ccc(C(=O)c3ccccc3)cc2)ccc([O-])c1=O ZINC000147319821 398912822 /nfs/dbraw/zinc/91/28/22/398912822.db2.gz JKAWOEGGDBRAIH-UHFFFAOYSA-N -1 3 305.333 2.989 10 0 DFAEHM CCCOc1ccc(C(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)cc1 ZINC000019815241 182153432 /nfs/dbraw/zinc/15/34/32/182153432.db2.gz KWKIPXMYJVUBCD-UHFFFAOYSA-N -1 3 324.336 2.611 10 0 DFAEHM Cc1n[n-]c(=O)c2nn(-c3ccccc3Br)cc21 ZINC000020272376 182202459 /nfs/dbraw/zinc/20/24/59/182202459.db2.gz YEGKHMJQNAZHRI-UHFFFAOYSA-N -1 3 305.135 2.592 10 0 DFAEHM CNC(C)(C)C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)[O-] ZINC000061318072 184168094 /nfs/dbraw/zinc/16/80/94/184168094.db2.gz NAHYZGMGJKXMPI-UHFFFAOYSA-N -1 3 305.161 2.628 10 0 DFAEHM O=S(=O)(c1ccc(-c2ccc([O-])c(F)c2)cc1)N1CCCC1 ZINC000065341245 184325218 /nfs/dbraw/zinc/32/52/18/184325218.db2.gz BZQFHPHABYLKDP-UHFFFAOYSA-N -1 3 321.373 2.983 10 0 DFAEHM O=S(=O)(c1ccc(-c2cncc([O-])c2)cc1)N1CCCCC1 ZINC000065339716 184325572 /nfs/dbraw/zinc/32/55/72/184325572.db2.gz MKQNPFRQOMBDME-UHFFFAOYSA-N -1 3 318.398 2.629 10 0 DFAEHM O=S(=O)(c1ccc(-c2cc([O-])cc(F)c2)cc1)N1CCCC1 ZINC000065341248 184325717 /nfs/dbraw/zinc/32/57/17/184325717.db2.gz BIBDIPTUXSTYJP-UHFFFAOYSA-N -1 3 321.373 2.983 10 0 DFAEHM [O-]c1c(I)cc(F)cc1OC(F)F ZINC000575659689 430088643 /nfs/dbraw/zinc/08/86/43/430088643.db2.gz IVWVFVFIHFRXLT-UHFFFAOYSA-N -1 3 304.005 2.737 10 0 DFAEHM COc1cc(OC(F)F)cc([O-])c1I ZINC000575661422 430088751 /nfs/dbraw/zinc/08/87/51/430088751.db2.gz GDTMBPQZKZZJGJ-UHFFFAOYSA-N -1 3 316.041 2.607 10 0 DFAEHM Cc1cc(I)c([O-])cc1OC(F)F ZINC000575663584 430089718 /nfs/dbraw/zinc/08/97/18/430089718.db2.gz BUAMLOJOWPGEKX-UHFFFAOYSA-N -1 3 300.042 2.907 10 0 DFAEHM Cc1cc(OC(F)F)cc(I)c1[O-] ZINC000575663818 430090552 /nfs/dbraw/zinc/09/05/52/430090552.db2.gz NONDIZOYSDDAOG-UHFFFAOYSA-N -1 3 300.042 2.907 10 0 DFAEHM CCOC(=O)c1cc([O-])cc(Br)c1OC(F)F ZINC000575700579 430095533 /nfs/dbraw/zinc/09/55/33/430095533.db2.gz UUCRXNHZILVOBU-UHFFFAOYSA-N -1 3 311.078 2.933 10 0 DFAEHM CCN1CCN(Cc2c3ccccc3sc2C(=O)[O-])CC1 ZINC000037337294 599935692 /nfs/dbraw/zinc/93/56/92/599935692.db2.gz IFOKYHXYKXEKDQ-UHFFFAOYSA-N -1 3 304.415 2.737 10 0 DFAEHM Cc1ccc(Cl)cc1NC(=O)CN(CCC(=O)[O-])C(C)C ZINC000037596069 600444775 /nfs/dbraw/zinc/44/47/75/600444775.db2.gz CVJXXRLSDQBELE-UHFFFAOYSA-N -1 3 312.797 2.772 10 0 DFAEHM Oc1ccc(Cl)cc1CNc1cccc(-c2nn[n-]n2)c1 ZINC000037102182 608869284 /nfs/dbraw/zinc/86/92/84/608869284.db2.gz JIAJJFRUWUMTFI-UHFFFAOYSA-N -1 3 301.737 2.838 10 0 DFAEHM Cc1n[n-]c(=O)c2nn(-c3ccc(Br)cc3)cc21 ZINC000020272370 282334982 /nfs/dbraw/zinc/33/49/82/282334982.db2.gz VKNZVNMLWBAAKN-UHFFFAOYSA-N -1 3 305.135 2.592 10 0 DFAEHM Cc1ccc(C[C@@H](C)NS(=O)(=O)c2ccc([O-])cc2)s1 ZINC000080249188 192017318 /nfs/dbraw/zinc/01/73/18/192017318.db2.gz VPOBPQZIAOZJDD-SNVBAGLBSA-N -1 3 311.428 2.672 10 0 DFAEHM COc1c([O-])c2oc(-c3ccccc3)cc(O)c-2c(=O)c1OC ZINC000005998599 181304428 /nfs/dbraw/zinc/30/44/28/181304428.db2.gz RXSYNUMMIWXLLC-UHFFFAOYSA-N -1 3 314.293 2.888 10 0 biogenic,in-vitro DFAEHM COc1c(O)c2oc(-c3ccccc3)cc([O-])c-2c(=O)c1OC ZINC000005998599 181304431 /nfs/dbraw/zinc/30/44/31/181304431.db2.gz RXSYNUMMIWXLLC-UHFFFAOYSA-N -1 3 314.293 2.888 10 0 biogenic,in-vitro DFAEHM COc1c([O-])c2c(=O)cc(-c3ccccc3)oc2c(O)c1OC ZINC000005998599 181304433 /nfs/dbraw/zinc/30/44/33/181304433.db2.gz RXSYNUMMIWXLLC-UHFFFAOYSA-N -1 3 314.293 2.888 10 0 biogenic,in-vitro DFAEHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(F)c(CN)c2)c1 ZINC000020189234 182195525 /nfs/dbraw/zinc/19/55/25/182195525.db2.gz PHXUKMDTDDBJLY-UHFFFAOYSA-N -1 3 308.378 2.702 10 0 DFAEHM O=C([O-])[C@H]1CN(Cc2ccc(Cl)cc2)CC12CCOCC2 ZINC000008698648 304198128 /nfs/dbraw/zinc/19/81/28/304198128.db2.gz NPUCIYTVRYGBAR-CQSZACIVSA-N -1 3 309.793 2.653 10 0 DFAEHM Cc1cccc2sc([N-]c3ncnc(N(C)C)c3N)nc21 ZINC000040723528 183124276 /nfs/dbraw/zinc/12/42/76/183124276.db2.gz LQGODVUGUBTRAE-UHFFFAOYSA-N -1 3 300.391 2.787 10 0 DFAEHM COc1ccc(-c2cc(=O)[n-]c(Nc3ccc(F)cn3)n2)cc1 ZINC000057341890 184034283 /nfs/dbraw/zinc/03/42/83/184034283.db2.gz GMDXCHQGVHLDLP-UHFFFAOYSA-N -1 3 312.304 2.723 10 0 DFAEHM O=c1[n-]c(NCc2ccc(Br)cc2)nc2c1CCC2 ZINC000057342988 184034294 /nfs/dbraw/zinc/03/42/94/184034294.db2.gz BDCFRGBWCRLJGW-UHFFFAOYSA-N -1 3 320.190 2.633 10 0 DFAEHM COCc1cc(=O)[n-]c(Nc2ccc(OC(F)(F)F)cc2)n1 ZINC000057343220 184034320 /nfs/dbraw/zinc/03/43/20/184034320.db2.gz UHTMLOCMPXJAOT-UHFFFAOYSA-N -1 3 315.251 2.559 10 0 DFAEHM Cc1ccc(NC(=O)[N-]c2nnc3ccccn32)c(Cl)c1 ZINC000065314548 425902720 /nfs/dbraw/zinc/90/27/20/425902720.db2.gz LHARUHPPSUVBAX-UHFFFAOYSA-N -1 3 301.737 3.335 10 0 DFAEHM CCCC[N-]S(=O)(=O)c1cnn(-c2ccccc2)c1Cl ZINC000003156922 425610007 /nfs/dbraw/zinc/61/00/07/425610007.db2.gz CCUOPIKDIRKBAI-UHFFFAOYSA-N -1 3 313.810 2.604 10 0 DFAEHM Cc1cc(C(=O)N2CC3(CCCCC3)[C@H]2C(C)C)[n-]c(=O)n1 ZINC000333798585 268417874 /nfs/dbraw/zinc/41/78/74/268417874.db2.gz ZMZMJURDEBNYTH-CQSZACIVSA-N -1 3 303.406 2.922 10 0 DFAEHM CCOC(=O)C(Nc1ccc(OC)cc1)=C([O-])c1ccccc1 ZINC000098179441 426480523 /nfs/dbraw/zinc/48/05/23/426480523.db2.gz DGWNBMFTIRTHNJ-INIZCTEOSA-N -1 3 313.353 2.922 10 0 DFAEHM COc1cc([O-])c(I)c(OC(F)F)c1 ZINC000575662203 430089028 /nfs/dbraw/zinc/08/90/28/430089028.db2.gz TXICWNBTBALTRZ-UHFFFAOYSA-N -1 3 316.041 2.607 10 0 DFAEHM Cc1cc([O-])c(I)c(OC(F)F)c1 ZINC000575663694 430090365 /nfs/dbraw/zinc/09/03/65/430090365.db2.gz IMXNZVCVOMPKSF-UHFFFAOYSA-N -1 3 300.042 2.907 10 0 DFAEHM Nc1cc([O-])c(I)cc1C(F)(F)F ZINC000575728529 430098272 /nfs/dbraw/zinc/09/82/72/430098272.db2.gz RKFZVUDRJPAWJI-UHFFFAOYSA-N -1 3 303.021 2.598 10 0 DFAEHM Cc1ccn(-c2cc(Cl)ccc2C([O-])(O)C(F)(F)F)n1 ZINC000575441957 430084286 /nfs/dbraw/zinc/08/42/86/430084286.db2.gz KFDGSOMVVKUTIL-UHFFFAOYSA-N -1 3 306.671 2.534 10 0 DFAEHM Cc1cccc([N-]S(=O)(=O)c2cc(CN)ccc2C)c1C ZINC000020189523 182195735 /nfs/dbraw/zinc/19/57/35/182195735.db2.gz CFKJRCUKDIQOJN-UHFFFAOYSA-N -1 3 304.415 2.871 10 0 DFAEHM Cc1nnc(NC(=O)c2c[n-]c3cc(Cl)ccc3c2=O)s1 ZINC000041055961 183160467 /nfs/dbraw/zinc/16/04/67/183160467.db2.gz WSTJDAPCZAXLNB-UHFFFAOYSA-N -1 3 320.761 2.594 10 0 DFAEHM Cc1nnc(NC(=O)c2cnc3cc(Cl)ccc3c2[O-])s1 ZINC000041055961 183160469 /nfs/dbraw/zinc/16/04/69/183160469.db2.gz WSTJDAPCZAXLNB-UHFFFAOYSA-N -1 3 320.761 2.594 10 0 DFAEHM O=c1[n-]c(NCc2cccc(Br)c2)nc2c1CCC2 ZINC000057342977 184034257 /nfs/dbraw/zinc/03/42/57/184034257.db2.gz WGWKSUVKXRURGI-UHFFFAOYSA-N -1 3 320.190 2.633 10 0 DFAEHM 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PHZQABISNOPYAZ-UHFFFAOYSA-N -1 3 303.383 2.529 10 0 DFAEHM C[C@H]1COCCN(Cc2nc3c4ccccc4oc3c(=O)[n-]2)C1 ZINC000328698788 534022452 /nfs/dbraw/zinc/02/24/52/534022452.db2.gz VFZQOBKFISBYEA-LLVKDONJSA-N -1 3 313.357 2.550 10 0 DFAEHM CCOc1cc([C@@H](N)C(=O)[O-])ccc1OCc1ccccc1 ZINC000004227594 398348764 /nfs/dbraw/zinc/34/87/64/398348764.db2.gz DQEFIYSDALCJRN-MRXNPFEDSA-N -1 3 301.342 2.749 10 0 DFAEHM Cc1nn(-c2ccccc2)cc1CN1CCC[C@@H](C(=O)[O-])[C@H]1C ZINC000263088339 282244347 /nfs/dbraw/zinc/24/43/47/282244347.db2.gz TVRGDQAJTUPRSD-RHSMWYFYSA-N -1 3 313.401 2.866 10 0 DFAEHM O=C([O-])[C@@H]1CN(Cc2ccc(F)cc2)C[C@H]1c1cccnc1 ZINC000101740839 398674410 /nfs/dbraw/zinc/67/44/10/398674410.db2.gz GTSKLCDQTQZXMV-JKSUJKDBSA-N -1 3 300.333 2.521 10 0 DFAEHM CCCOc1cccc(C(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)c1 ZINC000019815244 182153271 /nfs/dbraw/zinc/15/32/71/182153271.db2.gz FATFOJOFMFVSIG-UHFFFAOYSA-N -1 3 324.336 2.611 10 0 DFAEHM C[C@@H](CC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O)c1ccccc1 ZINC000019815462 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COc1cccc(C(=O)Nc2ccc(Br)cn2)c1[O-] ZINC000020304798 182204544 /nfs/dbraw/zinc/20/45/44/182204544.db2.gz XENQWGSXTLTHRM-UHFFFAOYSA-N -1 3 323.146 2.811 10 0 DFAEHM Nc1cc(Br)ccc1NC(=O)c1cccc([O-])c1 ZINC000020520910 182226467 /nfs/dbraw/zinc/22/64/67/182226467.db2.gz VHLXAAURRKQCEI-UHFFFAOYSA-N -1 3 307.147 2.989 10 0 DFAEHM O=S(=O)(c1cccc(-c2cc([O-])cc(F)c2)c1)N1CCCC1 ZINC000065341244 184325730 /nfs/dbraw/zinc/32/57/30/184325730.db2.gz OIJCJOHKTFWYMD-UHFFFAOYSA-N -1 3 321.373 2.983 10 0 DFAEHM O=c1n2c(c([O-])n1-c1cc(Cl)cc(Cl)c1)SCC2 ZINC000000170744 425541765 /nfs/dbraw/zinc/54/17/65/425541765.db2.gz ICHFZOOTFOGOQL-JTQLQIEISA-N -1 3 303.170 2.835 10 0 DFAEHM CCOC(=O)c1cc([O-])c2c(c1)c(OC)cc(OC)c2OC ZINC000090470636 426327459 /nfs/dbraw/zinc/32/74/59/426327459.db2.gz MNBYPZIFYCAMRJ-UHFFFAOYSA-N -1 3 306.314 2.748 10 0 DFAEHM Nc1cc([O-])c(C(F)(F)F)c(I)c1 ZINC000575728395 430098901 /nfs/dbraw/zinc/09/89/01/430098901.db2.gz OHHCTNFIXDIWOK-UHFFFAOYSA-N -1 3 303.021 2.598 10 0 DFAEHM CC[C@@H]1CCCCN1c1nc2[n-]c(=S)n(CC)c(=O)c2s1 ZINC000103594602 280255886 /nfs/dbraw/zinc/25/58/86/280255886.db2.gz JIDSFKWFNRONRU-SECBINFHSA-N -1 3 324.475 2.931 10 0 DFAEHM CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1[O-] ZINC000585672741 398440332 /nfs/dbraw/zinc/44/03/32/398440332.db2.gz XGUIATSOANZEKU-UHFFFAOYSA-N -1 3 318.373 2.613 10 0 DFAEHM COC(=O)CCc1c(C)nc(-c2ccc(Cl)cc2)[n-]c1=O ZINC000073695984 191343023 /nfs/dbraw/zinc/34/30/23/191343023.db2.gz SDIGGQVYONHJPJ-UHFFFAOYSA-N -1 3 306.749 2.504 10 0 DFAEHM CC(=O)Nc1ccc2oc(-c3ccc([O-])cc3)c(O)c(=O)c2c1 ZINC000114857113 398748454 /nfs/dbraw/zinc/74/84/54/398748454.db2.gz OSQJYYNWLZXJIO-UHFFFAOYSA-N -1 3 311.293 2.830 10 0 DFAEHM CCCN1C(=O)c2ccc(C(=O)Nc3ccccc3[O-])cc2C1=O ZINC000005863363 181291021 /nfs/dbraw/zinc/29/10/21/181291021.db2.gz ADSCBFXCFFSIJH-UHFFFAOYSA-N -1 3 324.336 2.651 10 0 DFAEHM CCc1cccc(C)c1[N-]S(=O)(=O)c1cccc(CN)c1 ZINC000019991650 182174952 /nfs/dbraw/zinc/17/49/52/182174952.db2.gz RNXKGRUESBIHNA-UHFFFAOYSA-N -1 3 304.415 2.817 10 0 DFAEHM Cc1cccc(Oc2nc3ccccc3n3c(=O)[n-]nc23)c1C ZINC000021730207 182286923 /nfs/dbraw/zinc/28/69/23/182286923.db2.gz RJSALKJVPVHYCK-UHFFFAOYSA-N -1 3 306.325 2.980 10 0 DFAEHM CC(C)(C)OC(=O)[C@H](C(=O)[O-])[C@@H](N)c1ccc2ccccc2c1 ZINC000098092276 193784837 /nfs/dbraw/zinc/78/48/37/193784837.db2.gz JADOCVXOAOGPFY-GJZGRUSLSA-N -1 3 315.369 2.882 10 0 DFAEHM Nc1c(=O)[n-]cnc1Nc1cc(C(F)(F)F)ccc1Cl ZINC000040682737 183117109 /nfs/dbraw/zinc/11/71/09/183117109.db2.gz XVYQBFCUNRVLLH-UHFFFAOYSA-N -1 3 304.659 2.768 10 0 DFAEHM O=C(NCCc1cccs1)c1c[n-]c2c(F)cccc2c1=O ZINC000041055729 183160266 /nfs/dbraw/zinc/16/02/66/183160266.db2.gz WMCCUPHUVMUKKD-UHFFFAOYSA-N -1 3 316.357 2.701 10 0 DFAEHM O=C([O-])C[C@H]1CCCN1Cc1sccc1Br ZINC000043680900 183379882 /nfs/dbraw/zinc/37/98/82/183379882.db2.gz BJXSSIBVAVAMIK-MRVPVSSYSA-N -1 3 304.209 2.950 10 0 DFAEHM COc1cccc([C@H](C)Nc2nc(C(F)(F)F)cc(=O)[n-]2)c1 ZINC000057342806 184034268 /nfs/dbraw/zinc/03/42/68/184034268.db2.gz 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