smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3)C2=O)cc1 ZINC000408983255 257224969 /nfs/dbraw/zinc/22/49/69/257224969.db2.gz GQQMHEOUQWUMBD-VBKFSLOCSA-N -1 0 320.348 2.915 40 10 DFCBRM Cc1[n-]n(C(=O)c2ccncc2)c(=O)c1N=Nc1ccc(C)cc1 ZINC000104204168 425961021 /nfs/dbraw/zinc/96/10/21/425961021.db2.gz RVCNUUZNIDXQHX-CVTQAYBASA-N -1 0 321.340 2.901 40 10 DFCBRM Cc1cc2c(cc1/C=C1/NC(=O)[N-]C1=O)C(C)=CC(C)(C)N2C ZINC000208450043 292001121 /nfs/dbraw/zinc/00/11/21/292001121.db2.gz FCEDIIBGGZADBC-RIYZIHGNSA-N -1 0 311.385 2.807 40 10 DFCBRM Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccccc2)C1=O ZINC000005981962 302103838 /nfs/dbraw/zinc/10/38/38/302103838.db2.gz SLNOMZZTCHSWOK-SDNWHVSQSA-N -1 0 306.321 2.661 40 10 DFCBRM COc1cc(/N=N/c2cccc(S(=O)(=O)[O-])c2)ccc1N ZINC000004523136 181119727 /nfs/dbraw/zinc/11/97/27/181119727.db2.gz FUWKWQCNMNPILC-FOCLMDBBSA-N -1 0 307.331 2.940 40 10 DFCBRM O=C([O-])[C@@H]1Nc2c(O)ccc(Br)c2[C@H]2C=CC[C@H]21 ZINC000004371927 304154686 /nfs/dbraw/zinc/15/46/86/304154686.db2.gz HAVDOGASUALYHP-MVKOHCKWSA-N -1 0 310.147 2.693 40 10 DFCBRM Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=Cc3ccco3)C2=O)c(C)c1 ZINC000006188622 301183311 /nfs/dbraw/zinc/18/33/11/301183311.db2.gz SPMAOAUVXAYXEF-ZROIWOOFSA-N -1 0 324.336 2.871 40 10 DFCBRM O=[N+]([O-])c1ccc([O-])c([C@H]2NN=C(c3ccccc3O)S2)c1 ZINC000408723190 257228010 /nfs/dbraw/zinc/22/80/10/257228010.db2.gz OOLHIUNCDYUMIZ-AWEZNQCLSA-N -1 0 317.326 2.703 40 10 DFCBRM Cc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000059426726 425898590 /nfs/dbraw/zinc/89/85/90/425898590.db2.gz ZCJHOZDHOJOAHR-LFIBNONCSA-N -1 0 320.348 2.970 40 10 DFCBRM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cccs1 ZINC000001307356 425578299 /nfs/dbraw/zinc/57/82/99/425578299.db2.gz MCGWRRXJWLTQRH-YRNVUSSQSA-N -1 0 302.311 2.843 40 10 DFCBRM CC(C)N1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2[O-])SC1=S ZINC000096319209 426414093 /nfs/dbraw/zinc/41/40/93/426414093.db2.gz OTTKTEKQQQHTNW-WDZFZDKYSA-N -1 0 324.383 2.910 40 10 DFCBRM O=C1[N-]C(=O)N(C2CCCC2)C(=O)/C1=C\C=C\c1ccccc1 ZINC000409204482 257220987 /nfs/dbraw/zinc/22/09/87/257220987.db2.gz HAZVJWGOEXGZJT-LLRUOWDYSA-N -1 0 310.353 2.647 40 10 DFCBRM O=C1[N-]N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccccc1F ZINC000033779729 425842436 /nfs/dbraw/zinc/84/24/36/425842436.db2.gz RIFKGMASGDUJIV-UKTHLTGXSA-N -1 0 316.719 2.941 40 10 DFCBRM Cc1c(=O)c2c(O)cc([O-])cc2oc1-c1ccc(O)c(O)c1 ZINC000004349582 181101145 /nfs/dbraw/zinc/10/11/45/181101145.db2.gz RQJGBVDTAFXEIJ-UHFFFAOYSA-N -1 0 300.266 2.591 40 10 in-vitro DFCBRM O=C1[N-]N(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1ccco1 ZINC000005770280 181282439 /nfs/dbraw/zinc/28/24/39/181282439.db2.gz JQHUQTOZKBLBPU-YFHOEESVSA-N -1 0 306.680 2.534 40 10 DFCBRM COC(=O)c1sc2c(cnc3c(OC)ccc(OC)c23)c1[O-] ZINC000040175632 183044191 /nfs/dbraw/zinc/04/41/91/183044191.db2.gz FXGDOGMIHYLGMX-UHFFFAOYSA-N -1 0 319.338 2.959 40 10 DFCBRM O=CC1=CC(=NNc2ccc(S(=O)(=O)[O-])cc2)C=CC1=O ZINC000102842629 425929201 /nfs/dbraw/zinc/92/92/01/425929201.db2.gz KFEGCNCQBAEWMI-PFONDFGASA-N -1 0 306.299 2.867 40 10 DFCBRM CCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000004745733 425621701 /nfs/dbraw/zinc/62/17/01/425621701.db2.gz PLTUXBNFODKTIE-YIXGCBLDSA-N -1 0 311.384 2.734 40 10 DFCBRM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3)C2=O)c1 ZINC000059426630 301225287 /nfs/dbraw/zinc/22/52/87/301225287.db2.gz ZUUHKAIGUNCVEH-LFIBNONCSA-N -1 0 320.348 2.970 40 10 DFCBRM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccncc1 ZINC000059106209 257217245 /nfs/dbraw/zinc/21/72/45/257217245.db2.gz REYRVVJWMBPMIA-UKTHLTGXSA-N -1 0 311.272 2.727 40 10 DFCBRM Cc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O ZINC000408852644 257226079 /nfs/dbraw/zinc/22/60/79/257226079.db2.gz VHZZHVSLRRYDQG-XNTDXEJSSA-N -1 0 324.311 2.801 40 10 DFCBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3)C2=O)c1 ZINC000408742819 257226826 /nfs/dbraw/zinc/22/68/26/257226826.db2.gz YGVYGXIIFUEWMK-RVDMUPIBSA-N -1 0 306.321 2.661 40 10 DFCBRM O=C1[N-]N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cccs1 ZINC000000296621 425551473 /nfs/dbraw/zinc/55/14/73/425551473.db2.gz BEBZEVAICMWHJN-WQLSENKSSA-N -1 0 304.758 2.863 40 10 DFCBRM CCN1C(=O)/C(=C/c2cc([O-])ccc2[N+](=O)[O-])SC1=S ZINC000107683998 398704552 /nfs/dbraw/zinc/70/45/52/398704552.db2.gz HUTKPCXVUJQGFH-POHAHGRESA-N -1 0 310.356 2.522 40 10 DFCBRM CCc1nc(SC(=Cc2ccc(N(C)C)cc2)C(=O)[O-])n[nH]1 ZINC000213396871 399205288 /nfs/dbraw/zinc/20/52/88/399205288.db2.gz FPODRPJHRZSFIM-XFXZXTDPSA-N -1 0 318.402 2.651 40 10 DFCBRM Cc1[n-]n(C(=O)c2ccncc2)c(=O)c1N=Nc1ccccc1C ZINC000104204198 193991016 /nfs/dbraw/zinc/99/10/16/193991016.db2.gz QTIBTVYBVRPEKZ-CVTQAYBASA-N -1 0 321.340 2.901 40 10 DFCBRM Cc1ccc(C)c(N2C(=O)[N-]C(=O)C(=Cc3ccccc3)C2=O)c1 ZINC000408873785 257225884 /nfs/dbraw/zinc/22/58/84/257225884.db2.gz XBCCSSZGJMEDFH-RVDMUPIBSA-N -1 0 320.348 2.970 40 10 DFCBRM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc[nH]3)C2=O)c1 ZINC000001241377 425576939 /nfs/dbraw/zinc/57/69/39/425576939.db2.gz XJNICTAUXNECBD-MDWZMJQESA-N -1 0 311.297 2.530 40 10 DFCBRM O=C1[N-]C(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1cccs1 ZINC000408910209 257226358 /nfs/dbraw/zinc/22/63/58/257226358.db2.gz JPGPDRIZHZGVSR-XYOKQWHBSA-N -1 0 316.313 2.554 40 10 DFCBRM CCOc1ccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000000437586 425559643 /nfs/dbraw/zinc/55/96/43/425559643.db2.gz BGFWIUDYAMVKAS-FOWTUZBSSA-N -1 0 308.337 2.547 40 10 DFCBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3)C2=O)cc1 ZINC000006798476 425629806 /nfs/dbraw/zinc/62/98/06/425629806.db2.gz NTHBAZVSILIFDE-PTNGSMBKSA-N -1 0 306.321 2.661 40 10 DFCBRM Cc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000408740143 257226416 /nfs/dbraw/zinc/22/64/16/257226416.db2.gz IVXXSZMNMLTKCE-RVDMUPIBSA-N -1 0 306.321 2.661 40 10 DFCBRM CC(C)N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2[O-])SC1=S ZINC000036613148 425846031 /nfs/dbraw/zinc/84/60/31/425846031.db2.gz BSSKUCBHBDVNJH-POHAHGRESA-N -1 0 324.383 2.910 40 10 DFCBRM Cc1ccc(N2[N-]C(=O)/C(=C\c3ccccc3F)C2=O)cc1C ZINC000000341913 425554437 /nfs/dbraw/zinc/55/44/37/425554437.db2.gz XYCAQKXAAMAGNK-XNTDXEJSSA-N -1 0 310.328 2.904 40 10 DFCBRM O=C([O-])/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1 ZINC000014690034 425774282 /nfs/dbraw/zinc/77/42/82/425774282.db2.gz PULWRMOKQNWQBD-LZSLGQGWSA-N -1 0 314.293 2.777 40 10 biogenic,in-vitro DFCBRM CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\c1cccnc1 ZINC000013564905 425757206 /nfs/dbraw/zinc/75/72/06/425757206.db2.gz GCBHTKZQWUDBDI-DHDCSXOGSA-N -1 0 307.309 2.586 40 10 DFCBRM CNC(=O)c1sc2c(cc([N+](=O)[O-])cc2C(F)(F)F)c1[O-] ZINC000255189138 427247417 /nfs/dbraw/zinc/24/74/17/427247417.db2.gz NZGPWBWXBNIAHI-UHFFFAOYSA-N -1 0 320.248 2.894 40 10 DFCBRM Cc1ccncc1S(=O)(=O)[N-]c1cccc(N2CCCC2)c1 ZINC000585140597 398436224 /nfs/dbraw/zinc/43/62/24/398436224.db2.gz HOABFALRKJEGDU-UHFFFAOYSA-N -1 0 317.414 2.791 40 10 DFCBRM Cc1[n-]n(C(=O)c2ccncc2)c(=O)c1N=Nc1ccc(C)cc1 ZINC000104204159 193991556 /nfs/dbraw/zinc/99/15/56/193991556.db2.gz RVCNUUZNIDXQHX-FZFLATATSA-N -1 0 321.340 2.901 40 10 DFCBRM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccco1 ZINC000409213652 257220533 /nfs/dbraw/zinc/22/05/33/257220533.db2.gz SMWHXVSFFSVYJB-XYOKQWHBSA-N -1 0 316.700 2.599 40 10 DFCBRM O=C([O-])CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S ZINC000001231247 425576746 /nfs/dbraw/zinc/57/67/46/425576746.db2.gz SLXRWQLTAMSSFO-UITAMQMPSA-N -1 0 313.787 2.626 40 10 DFCBRM Cc1[n-]n(C(=O)c2ccncc2)c(=O)c1N=Nc1ccccc1C ZINC000104204191 425961609 /nfs/dbraw/zinc/96/16/09/425961609.db2.gz QTIBTVYBVRPEKZ-FZFLATATSA-N -1 0 321.340 2.901 40 10 DFCBRM CCN(CC)C(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](C(=O)[O-])N2 ZINC000005032375 181193698 /nfs/dbraw/zinc/19/36/98/181193698.db2.gz UQDAGNYDBCICLZ-WOSRLPQWSA-N -1 0 314.385 2.707 40 10 DFCBRM O=C([O-])c1ccccc1NC1=NC(=O)C(=Cc2ccc[nH]2)S1 ZINC000101013520 426483475 /nfs/dbraw/zinc/48/34/75/426483475.db2.gz HIFBSSPIFJZQNI-XYOKQWHBSA-N -1 0 313.338 2.795 40 10 DFCBRM COC(=O)c1sc2c(cnc3cc(OC)c(OC)cc23)c1[O-] ZINC000062718723 184250638 /nfs/dbraw/zinc/25/06/38/184250638.db2.gz HGZRIVVZXGMOJD-UHFFFAOYSA-N -1 0 319.338 2.959 40 10 DFCBRM Cc1c([O-])c2c(O)cc(-c3ccc(O)c(O)c3)oc-2cc1=O ZINC000014761164 425774583 /nfs/dbraw/zinc/77/45/83/425774583.db2.gz VSHICDFQSGJNPK-UHFFFAOYSA-N -1 0 300.266 2.591 40 10 DFCBRM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=Cc1ccc(O)cc1 ZINC000001225839 280277272 /nfs/dbraw/zinc/27/72/72/280277272.db2.gz HSPAHAVYGSHMQY-GXDHUFHOSA-N -1 0 308.293 2.899 40 10 DFCBRM CCN(Cc1ccc(S(=O)(=O)[O-])cc1)c1ccc(N)cc1 ZINC000001670121 180886610 /nfs/dbraw/zinc/88/66/10/180886610.db2.gz UGAGZRLEUREQLJ-UHFFFAOYSA-N -1 0 306.387 2.542 40 10 DFCBRM O=C1[N-]C(=O)C(=Cc2ccc(-c3ccc(F)cc3F)o2)C(=O)N1 ZINC000005756807 181280662 /nfs/dbraw/zinc/28/06/62/181280662.db2.gz RRSGAMPRKAWUCB-UHFFFAOYSA-N -1 0 318.235 2.815 40 10 DFCBRM CCc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000013343676 181845360 /nfs/dbraw/zinc/84/53/60/181845360.db2.gz WTKFPFYSVPORPN-XFFZJAGNSA-N -1 0 307.396 2.535 40 10 DFCBRM O=C([O-])C[C@H](NC(=O)OCc1ccccc1)c1ccccc1O ZINC000038580564 183003787 /nfs/dbraw/zinc/00/37/87/183003787.db2.gz SDYMMZZLFJFOCZ-AWEZNQCLSA-N -1 0 315.325 2.834 40 10 DFCBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3)C2=O)c1C ZINC000408870350 257225825 /nfs/dbraw/zinc/22/58/25/257225825.db2.gz VXIFAGJQQRNOBO-RVDMUPIBSA-N -1 0 320.348 2.970 40 10 DFCBRM O=C([O-])[C@@H]1Nc2c(O)ccc(Br)c2[C@@H]2C=CC[C@@H]21 ZINC000106775902 304154867 /nfs/dbraw/zinc/15/48/67/304154867.db2.gz HAVDOGASUALYHP-PTZCXBDSSA-N -1 0 310.147 2.693 40 10 DFCBRM O=C([O-])C[C@@H](NC(=O)OCc1ccccc1)c1ccccc1O ZINC000038580565 183003641 /nfs/dbraw/zinc/00/36/41/183003641.db2.gz SDYMMZZLFJFOCZ-CQSZACIVSA-N -1 0 315.325 2.834 40 10 DFCBRM O=C1/C(=C/c2cc([N+](=O)[O-])ccc2[O-])SC(=S)N1C1CC1 ZINC000036617174 425845922 /nfs/dbraw/zinc/84/59/22/425845922.db2.gz KORNYGIUGDBEQU-WDZFZDKYSA-N -1 0 322.367 2.664 40 10 DFCBRM CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1-c1ccccc1 ZINC000104193914 425959693 /nfs/dbraw/zinc/95/96/93/425959693.db2.gz WTSLCISNVWRWIT-HNNXBMFYSA-N -1 0 308.337 2.736 40 10 DFCBRM CCN1c2ccc(/C=C3/NC(=O)[N-]C3=O)cc2C(C)=CC1(C)C ZINC000208505334 279463364 /nfs/dbraw/zinc/46/33/64/279463364.db2.gz IRPVHNVXSSBTEY-NTEUORMPSA-N -1 0 311.385 2.889 40 10 DFCBRM COc1ccc(/C=C/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000033737692 398545981 /nfs/dbraw/zinc/54/59/81/398545981.db2.gz DVFOZEJIOSOASJ-BJWDXFJESA-N -1 0 320.348 2.713 40 10 DFCBRM CCCN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)SC1=S ZINC000409347812 257220190 /nfs/dbraw/zinc/22/01/90/257220190.db2.gz RFZYPJHLMGNCNI-DHZHZOJOSA-N -1 0 307.396 2.996 40 10 DFCBRM O=C1[N-]C(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccsc1 ZINC000408911364 257226093 /nfs/dbraw/zinc/22/60/93/257226093.db2.gz NBPKHXMKGFDBMW-WUXMJOGZSA-N -1 0 316.313 2.554 40 10 DFCBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3C)C2=O)cc1 ZINC000000440943 425562281 /nfs/dbraw/zinc/56/22/81/425562281.db2.gz IWZPQCYLCNLDED-GXDHUFHOSA-N -1 0 309.325 2.840 40 10 DFCBRM Cc1[n-]n(C(=O)c2ccncc2)c(=O)c1N=Nc1ccccc1C ZINC000104204195 425961580 /nfs/dbraw/zinc/96/15/80/425961580.db2.gz QTIBTVYBVRPEKZ-DNTCVELPSA-N -1 0 321.340 2.901 40 10 DFCBRM Nc1ccc(-n2nc(C(=O)[O-])cc2-c2ccc3c(c2)OCO3)cc1 ZINC000006733664 303494756 /nfs/dbraw/zinc/49/47/56/303494756.db2.gz RHSNPWJIQHKTOG-UHFFFAOYSA-N -1 0 323.308 2.548 40 10 DFCBRM CCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2[O-])SC1=S ZINC000004579060 181126709 /nfs/dbraw/zinc/12/67/09/181126709.db2.gz DYWFKTHKKHUMEL-RMKNXTFCSA-N -1 0 310.356 2.522 40 10 DFCBRM CCN1c2ccc(/C=C3/NC(=O)[N-]C3=O)cc2[C@@H](C)CC1(C)C ZINC000223532318 285471694 /nfs/dbraw/zinc/47/16/94/285471694.db2.gz HZUZOYPUPNEOLG-LUHPIMIVSA-N -1 0 313.401 2.979 40 10 DFCBRM CC(=O)CCc1c([O-])n(-c2ccccc2)n(-c2ccccc2)c1=O ZINC000100004242 426480707 /nfs/dbraw/zinc/48/07/07/426480707.db2.gz LGYTZKPVOAIUKX-UHFFFAOYSA-N -1 0 322.364 2.967 40 10 world DFCBRM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1c(C)cc(C)cc1C ZINC000100490280 281699619 /nfs/dbraw/zinc/69/96/19/281699619.db2.gz XNMJUOWDLYPHCO-ZFHSLQLHSA-N -1 0 303.391 2.526 40 10 DFCBRM C=CCOc1cccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000107823972 398705126 /nfs/dbraw/zinc/70/51/26/398705126.db2.gz YELULZGQSLLTAL-LGMDPLHJSA-N -1 0 320.348 2.713 40 10 DFCBRM CCCOc1cc(N(CC)CC)ccc1/C=C1/NC(=O)[N-]C1=O ZINC000005261271 181223427 /nfs/dbraw/zinc/22/34/27/181223427.db2.gz GAZTZBVGFRMOQG-GXDHUFHOSA-N -1 0 317.389 2.502 40 10 DFCBRM NC(=O)c1ccc(N=Nc2c([O-])c3ccccc3[nH]c2=O)cc1 ZINC000018154478 182095275 /nfs/dbraw/zinc/09/52/75/182095275.db2.gz AEQNIXBGGHIRSF-VXPUYCOJSA-N -1 0 308.297 2.748 40 10 DFCBRM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1cccc(Cl)c1C ZINC000100524826 193800830 /nfs/dbraw/zinc/80/08/30/193800830.db2.gz ZRCTWNUFYGPSRA-ZAUPALIDSA-N -1 0 309.782 2.562 40 10 DFCBRM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccoc3)C2=O)c1 ZINC000408962323 257225492 /nfs/dbraw/zinc/22/54/92/257225492.db2.gz HJPLTRWUVFMUMF-RIYZIHGNSA-N -1 0 310.309 2.563 40 10 DFCBRM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1c(C)cc(C)cc1C ZINC000008828671 425677189 /nfs/dbraw/zinc/67/71/89/425677189.db2.gz XNMJUOWDLYPHCO-QIVXWBPLSA-N -1 0 303.391 2.526 40 10 DFCBRM Cc1nnc(S/C(=C\c2ccc(N(C)C)cc2)C(=O)[O-])o1 ZINC000213608807 399205031 /nfs/dbraw/zinc/20/50/31/399205031.db2.gz XNGMFLWXHYAGPO-WQLSENKSSA-N -1 0 305.359 2.662 40 10 DFCBRM Cc1ccsc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000408995640 257224696 /nfs/dbraw/zinc/22/46/96/257224696.db2.gz KLHNSEZNAALBSW-FMIVXFBMSA-N -1 0 312.350 2.723 40 10 DFCBRM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cc(Cl)ccc1O ZINC000059475174 425898734 /nfs/dbraw/zinc/89/87/34/425898734.db2.gz ZIQIKAPYORGSAB-UKTHLTGXSA-N -1 0 314.728 2.507 40 10 DFCBRM Cc1[n-]n(C(=O)c2ccncc2)c(=O)c1N=Nc1ccccc1C ZINC000104204186 425960586 /nfs/dbraw/zinc/96/05/86/425960586.db2.gz QTIBTVYBVRPEKZ-MVZUJROASA-N -1 0 321.340 2.901 40 10 DFCBRM CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000004745723 181146760 /nfs/dbraw/zinc/14/67/60/181146760.db2.gz PLTUXBNFODKTIE-HZAKCSEPSA-N -1 0 311.384 2.734 40 10 DFCBRM CCc1nnc(S/C(=C\c2ccc(N(C)C)cc2)C(=O)[O-])o1 ZINC000007364437 398361537 /nfs/dbraw/zinc/36/15/37/398361537.db2.gz LLBSAUUCOCPRCG-XFXZXTDPSA-N -1 0 319.386 2.916 40 10 DFCBRM CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1-c1ccccc1 ZINC000005828693 181287586 /nfs/dbraw/zinc/28/75/86/181287586.db2.gz WTSLCISNVWRWIT-OAHLLOKOSA-N -1 0 308.337 2.736 40 10 DFCBRM Cc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1 ZINC000408912148 257226350 /nfs/dbraw/zinc/22/63/50/257226350.db2.gz PSFBSNKMFKLFAV-OQLLNIDSSA-N -1 0 324.311 2.801 40 10 DFCBRM Cc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000408741087 257226505 /nfs/dbraw/zinc/22/65/05/257226505.db2.gz NUBAUOWUSNHMQL-LFIBNONCSA-N -1 0 320.348 2.970 40 10 DFCBRM Cc1cc(/C=C2\NC(=O)[N-]C2=O)c(C)n1-c1ccccc1Cl ZINC000408820190 257226776 /nfs/dbraw/zinc/22/67/76/257226776.db2.gz UKNXAFOXMGWMNV-JYRVWZFOSA-N -1 0 315.760 2.928 40 10 DFCBRM NC(=O)c1ccc(N=Nc2c([O-])c3ccccc3[nH]c2=O)cc1 ZINC000100365763 257232291 /nfs/dbraw/zinc/23/22/91/257232291.db2.gz AEQNIXBGGHIRSF-FMQUCBEESA-N -1 0 308.297 2.748 40 10 DFCBRM CCO/C=C1\SC(=S)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000001564465 425583909 /nfs/dbraw/zinc/58/39/09/425583909.db2.gz IKPDIJPLQXQPJP-YFHOEESVSA-N -1 0 309.368 2.627 40 10 DFCBRM CCN(CC)C(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)[O-])N2 ZINC000005032369 425624053 /nfs/dbraw/zinc/62/40/53/425624053.db2.gz UQDAGNYDBCICLZ-HEHGZKQESA-N -1 0 314.385 2.707 40 10 DFCBRM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccc(O)c(Cl)c1 ZINC000409405454 428674621 /nfs/dbraw/zinc/67/46/21/428674621.db2.gz HDDPNHXQHUJKFS-WQLSENKSSA-N -1 0 314.728 2.507 40 10 DFCBRM CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C/c1ccncc1 ZINC000100982459 281700388 /nfs/dbraw/zinc/70/03/88/281700388.db2.gz CKCCVAUVVJDGND-XNTDXEJSSA-N -1 0 307.309 2.586 40 10 DFCBRM O=C([O-])CCSc1nnc(-c2ccco2)c(-c2ccco2)n1 ZINC000003863230 181050301 /nfs/dbraw/zinc/05/03/01/181050301.db2.gz HRVYQINAELFDMC-UHFFFAOYSA-N -1 0 317.326 2.958 40 10 DFCBRM O=C1[N-]N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccccc1O ZINC000016449011 182045011 /nfs/dbraw/zinc/04/50/11/182045011.db2.gz XBVKRGAZJPZZIH-LCYFTJDESA-N -1 0 314.728 2.507 40 10 DFCBRM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1cccc(Cl)c1C ZINC000100524829 193800752 /nfs/dbraw/zinc/80/07/52/193800752.db2.gz ZRCTWNUFYGPSRA-OGNJIVFWSA-N -1 0 309.782 2.562 40 10 DFCBRM Cc1cc2c(cc1/C=C1/NC(=O)[N-]C1=O)[C@H](C)CC(C)(C)N2C ZINC000208234019 292001187 /nfs/dbraw/zinc/00/11/87/292001187.db2.gz LOLHYALXOJPNBL-GYBQTFJISA-N -1 0 313.401 2.897 40 10 DFCBRM O=C1[N-]N(c2cccc(Cl)c2)C(=O)/C1=C/c1cccs1 ZINC000000296622 425550687 /nfs/dbraw/zinc/55/06/87/425550687.db2.gz CVMWGBYYCPLOHC-XYOKQWHBSA-N -1 0 304.758 2.863 40 10 DFCBRM O=C1[N-]N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccccc1O ZINC000000344839 425554847 /nfs/dbraw/zinc/55/48/47/425554847.db2.gz FJFWVJMWEOCJMI-MDWZMJQESA-N -1 0 314.728 2.507 40 10 DFCBRM O=C1[N-]N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(O)cc1 ZINC000000359852 425555278 /nfs/dbraw/zinc/55/52/78/425555278.db2.gz JJNROSVEUPIBNS-NTEUORMPSA-N -1 0 314.728 2.507 40 10 DFCBRM O=C([O-])[C@@H]1Nc2c(O)ccc(Br)c2[C@H]2C=CC[C@@H]21 ZINC000004371925 304154880 /nfs/dbraw/zinc/15/48/80/304154880.db2.gz HAVDOGASUALYHP-OKTBNZSVSA-N -1 0 310.147 2.693 40 10 DFCBRM O=C([O-])[C@H]1Nc2c(O)ccc(Br)c2[C@H]2C=CC[C@H]21 ZINC000004371926 304209212 /nfs/dbraw/zinc/20/92/12/304209212.db2.gz HAVDOGASUALYHP-CVJICSNFSA-N -1 0 310.147 2.693 40 10 DFCBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3)C2=O)c(C)c1 ZINC000408868259 257225820 /nfs/dbraw/zinc/22/58/20/257225820.db2.gz OZYXVNYJOYBEBR-RVDMUPIBSA-N -1 0 320.348 2.970 40 10 DFCBRM Cc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1 ZINC000408743185 257226603 /nfs/dbraw/zinc/22/66/03/257226603.db2.gz ZOJZOOYITVYZJV-RVDMUPIBSA-N -1 0 306.321 2.661 40 10 DFCBRM Cc1[n-]n(C(=O)c2ccncc2)c(=O)c1N=Nc1ccc(C)cc1 ZINC000104204154 425961085 /nfs/dbraw/zinc/96/10/85/425961085.db2.gz RVCNUUZNIDXQHX-MVZUJROASA-N -1 0 321.340 2.901 40 10 DFCBRM Cc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c(N)cc1N ZINC000004523115 301037779 /nfs/dbraw/zinc/03/77/79/301037779.db2.gz HKOIFYLIHVRRCI-WUKNDPDISA-N -1 0 306.347 2.822 40 10 DFCBRM O=C([O-])[C@H]1Nc2c(O)ccc(Br)c2[C@H]2C=CC[C@@H]21 ZINC000004371924 304209131 /nfs/dbraw/zinc/20/91/31/304209131.db2.gz HAVDOGASUALYHP-HFJPGXAFSA-N -1 0 310.147 2.693 40 10 DFCBRM O=[N+]([O-])c1ccc([O-])c([C@@H]2NN=C(c3ccccc3O)S2)c1 ZINC000408723191 257228065 /nfs/dbraw/zinc/22/80/65/257228065.db2.gz OOLHIUNCDYUMIZ-CQSZACIVSA-N -1 0 317.326 2.703 40 10 DFCBRM O=C([O-])[C@H]1Nc2c(O)ccc(Br)c2[C@@H]2C=CC[C@@H]21 ZINC000000074893 304209200 /nfs/dbraw/zinc/20/92/00/304209200.db2.gz HAVDOGASUALYHP-BUYFANAVSA-N -1 0 310.147 2.693 40 10 DFCBRM CCc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1 ZINC000409374537 257220199 /nfs/dbraw/zinc/22/01/99/257220199.db2.gz SDNZKFUUPOBEJL-XNTDXEJSSA-N -1 0 324.336 2.504 40 10 DFCBRM O=C([O-])[C@@H]1Nc2c(O)ccc(Br)c2[C@@H]2C=CC[C@H]21 ZINC000011859508 304154680 /nfs/dbraw/zinc/15/46/80/304154680.db2.gz HAVDOGASUALYHP-OPVBNTEQSA-N -1 0 310.147 2.693 40 10 DFCBRM CCN1c2ccc(/C=C3/NC(=O)[N-]C3=O)cc2[C@H](C)CC1(C)C ZINC000208310876 542868975 /nfs/dbraw/zinc/86/89/75/542868975.db2.gz HZUZOYPUPNEOLG-ZECSTPGPSA-N -1 0 313.401 2.979 40 10 DFCBRM Cc1[n-]n(C(=O)c2ccncc2)c(=O)c1N=Nc1ccc(C)cc1 ZINC000104204165 425960795 /nfs/dbraw/zinc/96/07/95/425960795.db2.gz RVCNUUZNIDXQHX-DNTCVELPSA-N -1 0 321.340 2.901 40 10 DFCBRM O=C1[N-]N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccccc1F ZINC000005678650 181271547 /nfs/dbraw/zinc/27/15/47/181271547.db2.gz RIFKGMASGDUJIV-LCYFTJDESA-N -1 0 316.719 2.941 40 10 DFCBRM CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccccc2)C1=O ZINC000408867032 257225834 /nfs/dbraw/zinc/22/58/34/257225834.db2.gz HXCGUAHVNGTXJZ-QINSGFPZSA-N -1 0 320.348 2.915 40 10 DFCBRM O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C/C=C/c1ccccc1 ZINC000000494048 425564148 /nfs/dbraw/zinc/56/41/48/425564148.db2.gz COXDMRSXWPMFJU-NJKRNUQASA-N -1 0 318.332 2.909 40 10 DFCBRM O=C1[N-]N(c2ccc(F)c(Cl)c2)C(=O)/C1=C/c1ccco1 ZINC000033695723 425842248 /nfs/dbraw/zinc/84/22/48/425842248.db2.gz JQHUQTOZKBLBPU-JXMROGBWSA-N -1 0 306.680 2.534 40 10 DFCBRM Cc1cc(/N=N\c2ccc(S(=O)(=O)[O-])cc2)c(N)cc1N ZINC000017302760 182081982 /nfs/dbraw/zinc/08/19/82/182081982.db2.gz HKOIFYLIHVRRCI-MSUUIHNZSA-N -1 0 306.347 2.822 40 10 DFCBRM CCCN1C(=O)/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)SC1=S ZINC000059417950 184138701 /nfs/dbraw/zinc/13/87/01/184138701.db2.gz AUMOXZLTPVZVNO-YRNVUSSQSA-N -1 0 324.383 2.912 40 10 DFCBRM CSc1ccc([N-]S(=O)(=O)c2cccc3nonc32)cc1 ZINC000083992921 542505223 /nfs/dbraw/zinc/50/52/23/542505223.db2.gz WMYKVMOXZMVUHM-UHFFFAOYSA-N -1 0 321.383 2.746 40 10 DFCBRM Cc1cc2c(cc1/C=C1/NC(=O)[N-]C1=O)[C@@H](C)CC(C)(C)N2C ZINC000208234063 542868962 /nfs/dbraw/zinc/86/89/62/542868962.db2.gz LOLHYALXOJPNBL-KYJZABPNSA-N -1 0 313.401 2.897 40 10 DFCBRM O=C1C=C(S(=O)(=O)[O-])c2ccccc2C1=NN=c1[nH]cc[nH]1 ZINC000005532591 425625416 /nfs/dbraw/zinc/62/54/16/425625416.db2.gz GNFUPQYHVMUSJO-WUKNDPDISA-N -1 0 318.314 2.931 40 10 DFCBRM Cc1ccc(/C=C2/C(=O)[N-]N(c3ccc(F)cc3)C2=O)s1 ZINC000005747380 181280141 /nfs/dbraw/zinc/28/01/41/181280141.db2.gz ICMGMYCRYQMCIC-JYRVWZFOSA-N -1 0 302.330 2.657 40 10 DFCBRM CCO/C=C1/SC(=S)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000005807836 181285932 /nfs/dbraw/zinc/28/59/32/181285932.db2.gz IKPDIJPLQXQPJP-JXMROGBWSA-N -1 0 309.368 2.627 40 10 DFCBRM O=C1[N-]N(c2cccc(F)c2)C(=O)/C1=C\c1c[nH]c2ccccc12 ZINC000000368299 425556139 /nfs/dbraw/zinc/55/61/39/425556139.db2.gz GOKRIFXSNPHKDV-NVNXTCNLSA-N -1 0 321.311 2.768 40 10 DFCBRM