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)NC(=O)C(=Cc3ccccc3)C2=O)cc1 ZINC000408983255 257224971 /nfs/dbraw/zinc/22/49/71/257224971.db2.gz GQQMHEOUQWUMBD-VBKFSLOCSA-N 0 2 320.348 2.915 40 10 DFCBLN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccccc2)C1=O ZINC000005981962 302103853 /nfs/dbraw/zinc/10/38/53/302103853.db2.gz SLNOMZZTCHSWOK-SDNWHVSQSA-N 0 2 306.321 2.661 40 10 DFCBLN Cc1cc(C)c(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)c(C)c1 ZINC000006188622 301183317 /nfs/dbraw/zinc/18/33/17/301183317.db2.gz SPMAOAUVXAYXEF-ZROIWOOFSA-N 0 2 324.336 2.871 40 10 DFCBLN O=[N+]([O-])c1ccc(O)c([C@H]2NN=C(c3ccccc3O)S2)c1 ZINC000408723190 257228012 /nfs/dbraw/zinc/22/80/12/257228012.db2.gz OOLHIUNCDYUMIZ-AWEZNQCLSA-N 0 2 317.326 2.703 40 10 DFCBLN Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000059426726 425898591 /nfs/dbraw/zinc/89/85/91/425898591.db2.gz ZCJHOZDHOJOAHR-LFIBNONCSA-N 0 2 320.348 2.970 40 10 DFCBLN CC(C)N1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2O)SC1=S ZINC000096319209 426414096 /nfs/dbraw/zinc/41/40/96/426414096.db2.gz OTTKTEKQQQHTNW-WDZFZDKYSA-N 0 2 324.383 2.910 40 10 DFCBLN COc1ccc([C@H](c2cc3c(cc2O)OCO3)n2ccnc2)cc1 ZINC000005479120 181247881 /nfs/dbraw/zinc/24/78/81/181247881.db2.gz SLZWZNUKPMKGCR-GOSISDBHSA-N 0 2 324.336 2.964 40 10 in-vivo DFCBLN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccccc1F ZINC000033779729 425842437 /nfs/dbraw/zinc/84/24/37/425842437.db2.gz RIFKGMASGDUJIV-UKTHLTGXSA-N 0 2 316.719 2.941 40 10 DFCBLN Cc1c(O)c2c(=O)cc(O)cc-2oc1-c1ccc(O)c(O)c1 ZINC000004349582 181101148 /nfs/dbraw/zinc/10/11/48/181101148.db2.gz RQJGBVDTAFXEIJ-UHFFFAOYSA-N 0 2 300.266 2.591 40 10 in-vitro DFCBLN Cc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(O)c(O)c1 ZINC000004349582 181101150 /nfs/dbraw/zinc/10/11/50/181101150.db2.gz RQJGBVDTAFXEIJ-UHFFFAOYSA-N 0 2 300.266 2.591 40 10 in-vitro DFCBLN O=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1ccco1 ZINC000005770280 181282441 /nfs/dbraw/zinc/28/24/41/181282441.db2.gz JQHUQTOZKBLBPU-YFHOEESVSA-N 0 2 306.680 2.534 40 10 DFCBLN COC(=O)c1sc2c(cnc3c(OC)ccc(OC)c23)c1O ZINC000040175632 183044193 /nfs/dbraw/zinc/04/41/93/183044193.db2.gz FXGDOGMIHYLGMX-UHFFFAOYSA-N 0 2 319.338 2.959 40 10 DFCBLN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccccc3)C2=O)c1 ZINC000059426630 301225298 /nfs/dbraw/zinc/22/52/98/301225298.db2.gz ZUUHKAIGUNCVEH-LFIBNONCSA-N 0 2 320.348 2.970 40 10 DFCBLN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccncc1 ZINC000059106209 257217247 /nfs/dbraw/zinc/21/72/47/257217247.db2.gz REYRVVJWMBPMIA-UKTHLTGXSA-N 0 2 311.272 2.727 40 10 DFCBLN Cc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000408852644 257226081 /nfs/dbraw/zinc/22/60/81/257226081.db2.gz VHZZHVSLRRYDQG-XNTDXEJSSA-N 0 2 324.311 2.801 40 10 DFCBLN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccccc3)C2=O)c1 ZINC000408742819 257226827 /nfs/dbraw/zinc/22/68/27/257226827.db2.gz YGVYGXIIFUEWMK-RVDMUPIBSA-N 0 2 306.321 2.661 40 10 DFCBLN Cc1ccc(C)c(N2C(=O)NC(=O)C(=Cc3ccccc3)C2=O)c1 ZINC000408873785 257225885 /nfs/dbraw/zinc/22/58/85/257225885.db2.gz XBCCSSZGJMEDFH-RVDMUPIBSA-N 0 2 320.348 2.970 40 10 DFCBLN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc[nH]3)C2=O)c1 ZINC000001241377 425576944 /nfs/dbraw/zinc/57/69/44/425576944.db2.gz XJNICTAUXNECBD-MDWZMJQESA-N 0 2 311.297 2.530 40 10 DFCBLN O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1cccs1 ZINC000408910209 257226360 /nfs/dbraw/zinc/22/63/60/257226360.db2.gz JPGPDRIZHZGVSR-XYOKQWHBSA-N 0 2 316.313 2.554 40 10 DFCBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3)C2=O)cc1 ZINC000006798476 425629815 /nfs/dbraw/zinc/62/98/15/425629815.db2.gz NTHBAZVSILIFDE-PTNGSMBKSA-N 0 2 306.321 2.661 40 10 DFCBLN Cc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000408740143 257226418 /nfs/dbraw/zinc/22/64/18/257226418.db2.gz IVXXSZMNMLTKCE-RVDMUPIBSA-N 0 2 306.321 2.661 40 10 DFCBLN CC(C)N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2O)SC1=S ZINC000036613148 425846032 /nfs/dbraw/zinc/84/60/32/425846032.db2.gz BSSKUCBHBDVNJH-POHAHGRESA-N 0 2 324.383 2.910 40 10 DFCBLN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccco1 ZINC000409213652 257220535 /nfs/dbraw/zinc/22/05/35/257220535.db2.gz SMWHXVSFFSVYJB-XYOKQWHBSA-N 0 2 316.700 2.599 40 10 DFCBLN COC(=O)c1sc2c(cnc3cc(OC)c(OC)cc23)c1O ZINC000062718723 184250639 /nfs/dbraw/zinc/25/06/39/184250639.db2.gz HGZRIVVZXGMOJD-UHFFFAOYSA-N 0 2 319.338 2.959 40 10 DFCBLN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc(O)cc1 ZINC000001225839 280277275 /nfs/dbraw/zinc/27/72/75/280277275.db2.gz HSPAHAVYGSHMQY-GXDHUFHOSA-N 0 2 308.293 2.899 40 10 DFCBLN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccccc3)C2=O)c1C ZINC000408870350 257225826 /nfs/dbraw/zinc/22/58/26/257225826.db2.gz VXIFAGJQQRNOBO-RVDMUPIBSA-N 0 2 320.348 2.970 40 10 DFCBLN O=C1/C(=C/c2cc([N+](=O)[O-])ccc2O)SC(=S)N1C1CC1 ZINC000036617174 425845923 /nfs/dbraw/zinc/84/59/23/425845923.db2.gz KORNYGIUGDBEQU-WDZFZDKYSA-N 0 2 322.367 2.664 40 10 DFCBLN O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccsc1 ZINC000408911364 257226095 /nfs/dbraw/zinc/22/60/95/257226095.db2.gz NBPKHXMKGFDBMW-WUXMJOGZSA-N 0 2 316.313 2.554 40 10 DFCBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3C)C2=O)cc1 ZINC000000440943 425562283 /nfs/dbraw/zinc/56/22/83/425562283.db2.gz IWZPQCYLCNLDED-GXDHUFHOSA-N 0 2 309.325 2.840 40 10 DFCBLN CCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2O)SC1=S ZINC000004579060 181126710 /nfs/dbraw/zinc/12/67/10/181126710.db2.gz DYWFKTHKKHUMEL-RMKNXTFCSA-N 0 2 310.356 2.522 40 10 DFCBLN CC(=O)CCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O ZINC000100004242 426480710 /nfs/dbraw/zinc/48/07/10/426480710.db2.gz LGYTZKPVOAIUKX-UHFFFAOYSA-N 0 2 322.364 2.967 40 10 world DFCBLN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccoc3)C2=O)c1 ZINC000408962323 257225494 /nfs/dbraw/zinc/22/54/94/257225494.db2.gz HJPLTRWUVFMUMF-RIYZIHGNSA-N 0 2 310.309 2.563 40 10 DFCBLN Cc1ccsc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000408995640 257224697 /nfs/dbraw/zinc/22/46/97/257224697.db2.gz KLHNSEZNAALBSW-FMIVXFBMSA-N 0 2 312.350 2.723 40 10 DFCBLN Cc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1 ZINC000408912148 257226351 /nfs/dbraw/zinc/22/63/51/257226351.db2.gz PSFBSNKMFKLFAV-OQLLNIDSSA-N 0 2 324.311 2.801 40 10 DFCBLN Cc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000408741087 257226507 /nfs/dbraw/zinc/22/65/07/257226507.db2.gz NUBAUOWUSNHMQL-LFIBNONCSA-N 0 2 320.348 2.970 40 10 DFCBLN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(O)c(Cl)c1 ZINC000409405454 428674640 /nfs/dbraw/zinc/67/46/40/428674640.db2.gz HDDPNHXQHUJKFS-WQLSENKSSA-N 0 2 314.728 2.507 40 10 DFCBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3)C2=O)c(C)c1 ZINC000408868259 257225821 /nfs/dbraw/zinc/22/58/21/257225821.db2.gz OZYXVNYJOYBEBR-RVDMUPIBSA-N 0 2 320.348 2.970 40 10 DFCBLN Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000408743185 257226605 /nfs/dbraw/zinc/22/66/05/257226605.db2.gz ZOJZOOYITVYZJV-RVDMUPIBSA-N 0 2 306.321 2.661 40 10 DFCBLN O=[N+]([O-])c1ccc(O)c([C@@H]2NN=C(c3ccccc3O)S2)c1 ZINC000408723191 257228066 /nfs/dbraw/zinc/22/80/66/257228066.db2.gz OOLHIUNCDYUMIZ-CQSZACIVSA-N 0 2 317.326 2.703 40 10 DFCBLN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccccc1F ZINC000005678650 181271549 /nfs/dbraw/zinc/27/15/49/181271549.db2.gz RIFKGMASGDUJIV-LCYFTJDESA-N 0 2 316.719 2.941 40 10 DFCBLN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccccc2)C1=O ZINC000408867032 257225835 /nfs/dbraw/zinc/22/58/35/257225835.db2.gz HXCGUAHVNGTXJZ-QINSGFPZSA-N 0 2 320.348 2.915 40 10 DFCBLN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/C=C/c1ccccc1 ZINC000000494048 425564157 /nfs/dbraw/zinc/56/41/57/425564157.db2.gz COXDMRSXWPMFJU-NJKRNUQASA-N 0 2 318.332 2.909 40 10 DFCBLN O=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C/c1ccco1 ZINC000033695723 425842249 /nfs/dbraw/zinc/84/22/49/425842249.db2.gz JQHUQTOZKBLBPU-JXMROGBWSA-N 0 2 306.680 2.534 40 10 DFCBLN CCCN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC1=S ZINC000059417950 184138702 /nfs/dbraw/zinc/13/87/02/184138702.db2.gz AUMOXZLTPVZVNO-YRNVUSSQSA-N 0 2 324.383 2.912 40 10 DFCBLN CSc1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000083992921 542505228 /nfs/dbraw/zinc/50/52/28/542505228.db2.gz WMYKVMOXZMVUHM-UHFFFAOYSA-N 0 2 321.383 2.746 40 10 DFCBLN