smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=Cc1nn2c(CCC(=O)c3nc4ccccc4[n-]3)nnc2s1 ZINC000095590750 185381905 /nfs/dbraw/zinc/38/19/05/185381905.db2.gz AHADLLHEMPTTHQ-UHFFFAOYSA-N -1 3 324.369 2.521 1 0 DFAFHM COc1ccc([C@@H]2SCC(=O)[N-]c3onc(C)c32)cc1OC ZINC000073240877 191295376 /nfs/dbraw/zinc/29/53/76/191295376.db2.gz KVZOYHONNIOHOM-AWEZNQCLSA-N -1 3 320.370 2.775 1 0 DFAFHM COc1cc([O-])c2c(c1)OC[C@H](Cc1ccc(O)cc1)C2=O ZINC000001663629 560183481 /nfs/dbraw/zinc/18/34/81/560183481.db2.gz FULPZMATFBTFNA-NSHDSACASA-N -1 3 300.310 2.540 1 0 biogenic,in-vitro DFAFHM CCOC(=O)C=Cc1c(=O)[n-]cnc1Oc1cccc(OC)c1 ZINC000072176130 191071489 /nfs/dbraw/zinc/07/14/89/191071489.db2.gz KHGNJLNSBJVYFR-BQYQJAHWSA-N -1 3 316.313 2.559 1 0 DFAFHM COc1c([O-])ccc2c1-c1c3c(cc4ccnc(c41)C2=O)OCO3 ZINC000003588332 290909079 /nfs/dbraw/zinc/90/90/79/290909079.db2.gz IVWNIIWOWTWWKH-UHFFFAOYSA-N -1 3 321.288 2.889 1 0 biogenic,in-vitro DFAFHM Cc1c([O-])cc2c(c1O)C(=O)[C@@H](Cc1ccc(O)cc1)CO2 ZINC000013327569 290911507 /nfs/dbraw/zinc/91/15/07/290911507.db2.gz BFVOQLBTLZMHPR-NSHDSACASA-N -1 3 300.310 2.546 1 0 biogenic,in-vitro DFAFHM CCOC(=O)[C@@]([O-])(c1c(C)n(C)c2ccccc21)C(F)(F)F ZINC000039175990 183014731 /nfs/dbraw/zinc/01/47/31/183014731.db2.gz LLXFOJHZTQBEGN-AWEZNQCLSA-N -1 3 315.291 2.800 1 0 DFAFHM CC(C)(C)c1cc([C@@H]2NC(=O)[N-]C2=O)cc(C(C)(C)C)c1O ZINC000005542233 181255380 /nfs/dbraw/zinc/25/53/80/181255380.db2.gz WDTFEPLBHHPIPD-LBPRGKRZSA-N -1 3 304.390 2.868 1 0 DFAFHM O=C(NCCF)c1c[n-]c2ccc(Cc3ccccc3)cc2c1=O ZINC000058487822 184120463 /nfs/dbraw/zinc/12/04/63/184120463.db2.gz FQCVKMJBEWJMHR-UHFFFAOYSA-N -1 3 324.355 2.818 1 0 DFAFHM Cc1ccc(C=CC(=O)Nc2nc(-c3ccccc3)n[n-]2)cc1 ZINC000073163950 191286563 /nfs/dbraw/zinc/28/65/63/191286563.db2.gz MOMUXVUOAPAQLS-VAWYXSNFSA-N -1 3 304.353 2.854 1 0 DFAFHM COc1cc(C[S@](=O)c2ccc([O-])cc2)cc(OC)c1OC ZINC000006403580 181338285 /nfs/dbraw/zinc/33/82/85/181338285.db2.gz VXIHXSAKWFINBO-JOCHJYFZSA-N -1 3 322.382 2.726 1 0 DFAFHM [O-]c1ccc(C[C@@]2(O)c3ccccc3C3=NCCN32)cc1Cl ZINC000072125159 191041498 /nfs/dbraw/zinc/04/14/98/191041498.db2.gz OUDZHXMFNPWLQV-QGZVFWFLSA-N -1 3 314.772 2.509 1 0 DFAFHM CC1(C)Oc2cc(OC(=O)c3ccc([O-])cc3)ccc2C[C@@H]1O ZINC000072170979 191069460 /nfs/dbraw/zinc/06/94/60/191069460.db2.gz IVVPPZNDMGSKAD-INIZCTEOSA-N -1 3 314.337 2.686 1 0 DFAFHM O=C(N[C@H]1COC2(CCCC2)C1)c1c[n-]nc1-c1cccs1 ZINC000020682775 182242728 /nfs/dbraw/zinc/24/27/28/182242728.db2.gz NNJNENIGBCPBQI-LLVKDONJSA-N -1 3 317.414 2.970 2 0 DFAFHM CCOC(=O)[C@@]([O-])(c1c[nH]c2ccc(C)cc21)C(F)(F)F ZINC000040406708 183062261 /nfs/dbraw/zinc/06/22/61/183062261.db2.gz BZHHCFFYWDIFEI-ZDUSSCGKSA-N -1 3 301.264 2.789 1 0 DFAFHM C[C@@H]1C/C=C/CC/C=C/[C@H](O)Cc2cc([O-])cc(O)c2C(=O)O1 ZINC000042964818 183324502 /nfs/dbraw/zinc/32/45/02/183324502.db2.gz DRIZFYXNZQASTN-XUOOWUFRSA-N -1 3 318.369 2.843 1 0 DFAFHM O=C(Nc1ncnc2[n-]c(-c3cccnc3)nc21)c1ccccc1 ZINC000058599326 184124547 /nfs/dbraw/zinc/12/45/47/184124547.db2.gz SPNSFKCFMANKRH-UHFFFAOYSA-N -1 3 316.324 2.667 1 0 DFAFHM O=c1oc(Oc2ccc(F)cc2F)nn1-c1ccc([O-])cc1 ZINC000148501568 186045154 /nfs/dbraw/zinc/04/51/54/186045154.db2.gz YFCCNGFWSYXYKD-UHFFFAOYSA-N -1 3 306.224 2.602 1 0 DFAFHM O=C(N[C@@H]1COC2(CCCC2)C1)c1c[n-]nc1-c1cccs1 ZINC000020682769 182243081 /nfs/dbraw/zinc/24/30/81/182243081.db2.gz NNJNENIGBCPBQI-NSHDSACASA-N -1 3 317.414 2.970 2 0 DFAFHM N[C@H](C(=O)[O-])c1ccc(-c2ccc(Br)cc2)nc1 ZINC000039928006 183023050 /nfs/dbraw/zinc/02/30/50/183023050.db2.gz ORTKXUXRQJWETG-LBPRGKRZSA-N -1 3 307.147 2.596 2 0 DFAFHM CCOC(=O)/C=C/c1cc(Br)c([O-])c(OC)c1 ZINC000040834625 183140048 /nfs/dbraw/zinc/14/00/48/183140048.db2.gz GSCJRJQMNXDOFU-SNAWJCMRSA-N -1 3 301.136 2.740 1 0 DFAFHM NC(=O)c1cc2c([n-]nc2-c2cncc(-c3cccnc3)c2)s1 ZINC000043020552 183328802 /nfs/dbraw/zinc/32/88/02/183328802.db2.gz CTYCWWILDLCZBZ-UHFFFAOYSA-N -1 3 321.365 2.847 1 0 DFAFHM NC(=O)c1cc2c(n[n-]c2-c2cncc(-c3cccnc3)c2)s1 ZINC000043020552 183328804 /nfs/dbraw/zinc/32/88/04/183328804.db2.gz CTYCWWILDLCZBZ-UHFFFAOYSA-N -1 3 321.365 2.847 1 0 DFAFHM O=c1oc(Oc2ccc(Cl)cc2)nn1-c1ccc([O-])cc1 ZINC000148929245 186046569 /nfs/dbraw/zinc/04/65/69/186046569.db2.gz LLNHLIUYJGQPAS-UHFFFAOYSA-N -1 3 304.689 2.977 1 0 DFAFHM Cc1c([O-])c(C)c2c(c1O)C(=O)[C@@H](Cc1ccc(O)cc1)CO2 ZINC000013327527 290911497 /nfs/dbraw/zinc/91/14/97/290911497.db2.gz OQJXNTUJUHDHSF-LBPRGKRZSA-N -1 3 314.337 2.854 1 0 biogenic,in-vitro DFAFHM COc1cc([O-])c2c(c1)O[C@@H](c1c(O)cccc1O)CC2=O ZINC000003645864 560189184 /nfs/dbraw/zinc/18/91/84/560189184.db2.gz SAJHRQBGZMZGMA-CQSZACIVSA-N -1 3 302.282 2.519 1 0 biogenic,in-vitro DFAFHM CCCOc1ccccc1-c1nc2c(ncn2CCC)c(=O)[n-]1 ZINC000013439777 581097786 /nfs/dbraw/zinc/09/77/86/581097786.db2.gz OSDJHLYAQNCLJS-UHFFFAOYSA-N -1 3 312.373 2.985 1 0 DFAFHM CCOc1ccccc1-c1nc2c(nc3cccc(C)n32)c(=O)[n-]1 ZINC000028523655 581098208 /nfs/dbraw/zinc/09/82/08/581098208.db2.gz BLNPMBSMPIBJGY-UHFFFAOYSA-N -1 3 320.352 2.945 1 0 DFAFHM COc1cc(-c2nnc(-c3ccc(O)cc3[O-])s2)ccc1O ZINC000095590272 185382133 /nfs/dbraw/zinc/38/21/33/185382133.db2.gz IKDWXYVMBFCAJV-UHFFFAOYSA-N -1 3 316.338 2.998 1 0 DFAFHM COc1ccc(C=CC(=O)Nc2nc(-c3ccccc3)n[n-]2)cc1 ZINC000073163946 191287335 /nfs/dbraw/zinc/28/73/35/191287335.db2.gz NFCNRRXXRSXPBZ-FMIVXFBMSA-N -1 3 320.352 2.554 1 0 DFAFHM CCOC(=O)c1[n-]cc2nc3ccc(O)cc3c-2c1COC ZINC000100652887 193802327 /nfs/dbraw/zinc/80/23/27/193802327.db2.gz XBPAHSBPWSBJHT-UHFFFAOYSA-N -1 3 300.314 2.696 1 0 DFAFHM O=S1(=O)[N-][C@@H](Cc2ccccc2)COc2ccc(Cl)cc21 ZINC000061924290 184195625 /nfs/dbraw/zinc/19/56/25/184195625.db2.gz HSMRLMSQOZNJPP-ZDUSSCGKSA-N -1 3 323.801 2.622 3 0 DFAFHM Cc1c([O-])cc2c(c1O)C(=O)[C@H](Cc1ccc(O)cc1)CO2 ZINC000013327567 560214439 /nfs/dbraw/zinc/21/44/39/560214439.db2.gz BFVOQLBTLZMHPR-LLVKDONJSA-N -1 3 300.310 2.546 1 0 biogenic,in-vitro DFAFHM CC1(C)Oc2cc(OC(=O)c3ccc([O-])cc3)ccc2C[C@H]1O ZINC000072170978 191070103 /nfs/dbraw/zinc/07/01/03/191070103.db2.gz IVVPPZNDMGSKAD-MRXNPFEDSA-N -1 3 314.337 2.686 1 0 DFAFHM O=C1O[C@@H](CCc2ccc(O)cc2)Cc2cc([O-])cc(O)c21 ZINC000070455115 560047633 /nfs/dbraw/zinc/04/76/33/560047633.db2.gz ZNURPHJKHJDQDC-AWEZNQCLSA-N -1 3 300.310 2.518 1 0 biogenic,in-vitro DFAFHM Cc1cc(=O)c2c([O-])c3c(cc2o1)CC(C)(C)[C@H](OC=C=O)C3 ZINC000085643197 560067521 /nfs/dbraw/zinc/06/75/21/560067521.db2.gz HMGRHXZGBHTXBP-OAHLLOKOSA-N -1 3 314.337 2.662 1 0 biogenic,in-vitro DFAFHM COc1cc([C@@H]2CC(=O)c3ccc([O-])c(OC)c3O2)ccc1O ZINC000014728389 560225246 /nfs/dbraw/zinc/22/52/46/560225246.db2.gz UKCAIYJHVFWSRN-AWEZNQCLSA-N -1 3 316.309 2.822 1 0 in-vitro DFAFHM COc1cc(=O)c2c([O-])cc(-c3ccc(O)cc3)oc-2c1OC ZINC000014757478 571722596 /nfs/dbraw/zinc/72/25/96/571722596.db2.gz FTFPXINQVCVDEY-UHFFFAOYSA-N -1 3 314.293 2.888 1 0 endogenous,in-man DFAFHM O=c1oc2cc(NCCO)ccc2cc1-c1nc2ccccc2[n-]1 ZINC000096907921 185390867 /nfs/dbraw/zinc/39/08/67/185390867.db2.gz VELJABZLCFFKBS-UHFFFAOYSA-N -1 3 321.336 2.741 1 0 DFAFHM O=c1[n-]cnc2c1[C@@H]1CCCCCN1C(=O)N2c1ccccc1 ZINC000096935399 185392836 /nfs/dbraw/zinc/39/28/36/185392836.db2.gz PTZQSCBKGJOMSB-ZDUSSCGKSA-N -1 3 310.357 2.959 1 0 DFAFHM C[C@@H]1C/C=C/CC/C=C/[C@@H](O)Cc2cc([O-])cc(O)c2C(=O)O1 ZINC000042964822 183324314 /nfs/dbraw/zinc/32/43/14/183324314.db2.gz DRIZFYXNZQASTN-ACOYJBDVSA-N -1 3 318.369 2.843 1 0 DFAFHM CN(C)CCOc1ccc(-c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000095555688 185379643 /nfs/dbraw/zinc/37/96/43/185379643.db2.gz GJHGAOOTMSZYCM-UHFFFAOYSA-N -1 3 315.369 2.757 1 0 DFAFHM O=C(c1ccc[nH]1)N1NC2=C(CCCCC2)[C@@]1([O-])C(F)(F)F ZINC000096938690 185393047 /nfs/dbraw/zinc/39/30/47/185393047.db2.gz NZTJIRFKYUWGMF-TVQRCGJNSA-N -1 3 315.295 2.658 1 0 DFAFHM O=S(=O)([N-]c1ccc(C(F)(F)F)cc1)[C@H]1CCCC[C@H]1O ZINC000075603737 191498135 /nfs/dbraw/zinc/49/81/35/191498135.db2.gz PWSXHNHIOUAUEJ-NEPJUHHUSA-N -1 3 323.336 2.751 1 0 DFAFHM CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)[N-]C5=O)CCC4 ZINC000028897019 182544074 /nfs/dbraw/zinc/54/40/74/182544074.db2.gz JHEIOMRPOHPNOC-UHFFFAOYSA-N -1 3 318.332 2.896 1 0 DFAFHM O=C1[N-]C(=O)c2c1c1c3ccccc3[nH]c1c1c2CCC(=O)CC1 ZINC000006583878 181357038 /nfs/dbraw/zinc/35/70/38/181357038.db2.gz CVTAAFYDYQVXMP-UHFFFAOYSA-N -1 3 318.332 2.653 1 0 DFAFHM COCCNCc1cccn1-c1sc(C)c(C)c1C(=O)[O-] ZINC000021935421 182298707 /nfs/dbraw/zinc/29/87/07/182298707.db2.gz DUZSFRVMVHZJDO-UHFFFAOYSA-N -1 3 308.403 2.590 1 0 DFAFHM CC1CCN(C(=O)c2nc[n-]c2C(=O)Nc2ccccc2)CC1 ZINC000061958688 184198932 /nfs/dbraw/zinc/19/89/32/184198932.db2.gz WDESYZHWXMXEOQ-UHFFFAOYSA-N -1 3 312.373 2.534 3 0 DFAFHM CC1CCN(C(=O)c2[n-]cnc2C(=O)Nc2ccccc2)CC1 ZINC000061958688 184198933 /nfs/dbraw/zinc/19/89/33/184198933.db2.gz WDESYZHWXMXEOQ-UHFFFAOYSA-N -1 3 312.373 2.534 3 0 DFAFHM Cc1nc(C)c(-c2cc(=O)[n-]c(NCc3ccccn3)n2)s1 ZINC000019560633 182130030 /nfs/dbraw/zinc/13/00/30/182130030.db2.gz NFKRYZXCOCOZOW-UHFFFAOYSA-N -1 3 313.386 2.517 2 0 DFAFHM CC(C)c1ccc(S(=O)(=O)c2c[n-]c(=S)nc2N)cc1 ZINC000005053537 280613943 /nfs/dbraw/zinc/61/39/43/280613943.db2.gz IFYPLWOGOUTZFC-UHFFFAOYSA-N -1 3 309.416 2.678 3 0 DFAFHM COc1ccc([C@H]2COc3cc(OC)cc([O-])c3C2=O)cc1 ZINC000095910732 560058388 /nfs/dbraw/zinc/05/83/88/560058388.db2.gz IXOZOZGISZNBRB-CYBMUJFWSA-N -1 3 300.310 2.768 1 0 biogenic,in-vitro DFAFHM COc1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)ccc1[O-] ZINC000096935170 185392745 /nfs/dbraw/zinc/39/27/45/185392745.db2.gz SPTNBNROFVKBEN-UHFFFAOYSA-N -1 3 318.325 2.658 1 0 DFAFHM COc1ccc(Cl)cc1NC(=O)c1cc(=O)c(OC)c[n-]1 ZINC000016968480 182067235 /nfs/dbraw/zinc/06/72/35/182067235.db2.gz XZLPHNXPWRIFBL-UHFFFAOYSA-N -1 3 308.721 2.710 2 0 DFAFHM CC(=O)Nc1nc(C)c(Cc2c(F)cccc2Cl)c(=O)[n-]1 ZINC000018118256 182094039 /nfs/dbraw/zinc/09/40/39/182094039.db2.gz CXCMONNZCHLIFS-UHFFFAOYSA-N -1 3 309.728 2.832 2 0 DFAFHM COc1ccc(O)c([C@@H]2CC(=O)c3c([O-])cc(OC)cc3O2)c1 ZINC000014728087 560225239 /nfs/dbraw/zinc/22/52/39/560225239.db2.gz XMFCMXPYIULHFX-HNNXBMFYSA-N -1 3 316.309 2.822 1 0 biogenic,in-vitro DFAFHM CCOc1ccccc1-c1nc2c(ncn2C2CCC2)c(=O)[n-]1 ZINC000028349717 581098233 /nfs/dbraw/zinc/09/82/33/581098233.db2.gz DXOFVCUNIQMKDW-UHFFFAOYSA-N -1 3 310.357 2.910 1 0 DFAFHM CCc1ccc(Oc2ccc(S(N)(=O)=O)cc2F)c([O-])c1 ZINC000095580365 185381194 /nfs/dbraw/zinc/38/11/94/185381194.db2.gz XUPBFWCIOWFXLP-UHFFFAOYSA-N -1 3 311.334 2.533 1 0 DFAFHM O=S(=O)([N-]c1ccc(C(F)(F)F)cc1)[C@@H]1CCCC[C@H]1O ZINC000075603734 191498944 /nfs/dbraw/zinc/49/89/44/191498944.db2.gz PWSXHNHIOUAUEJ-VXGBXAGGSA-N -1 3 323.336 2.751 1 0 DFAFHM O=C(NC(=O)c1c([O-])cccc1O)Nc1ccc(F)c(Cl)c1 ZINC000042922039 183318456 /nfs/dbraw/zinc/31/84/56/183318456.db2.gz MTLUTKFGVHXHOH-UHFFFAOYSA-N -1 3 324.695 2.852 1 0 DFAFHM COc1nc(OC)c(C(=O)c2ccc(Cl)cc2)c([O-])c1OC ZINC000049033034 183703742 /nfs/dbraw/zinc/70/37/42/183703742.db2.gz SYBAOEZXSHBOBX-UHFFFAOYSA-N -1 3 323.732 2.697 1 0 DFAFHM O=C(Nc1nc2ccc(O)cc2s1)c1cc(O)ccc1[O-] ZINC000095556623 185379626 /nfs/dbraw/zinc/37/96/26/185379626.db2.gz PSOKTYXXBGHYIY-UHFFFAOYSA-N -1 3 302.311 2.665 1 0 DFAFHM Cc1c([O-])cc2c(c1O)C(=O)C[C@H](c1cc(O)cc(O)c1)O2 ZINC000014761148 290911501 /nfs/dbraw/zinc/91/15/01/290911501.db2.gz UJGWWLIHIJYSGZ-CYBMUJFWSA-N -1 3 302.282 2.524 1 0 biogenic,in-vitro DFAFHM O=c1[n-]c(COCCc2ccc(Cl)cc2)nc2ncccc12 ZINC000058592701 184124265 /nfs/dbraw/zinc/12/42/65/184124265.db2.gz CKSXJJBTFDAELX-UHFFFAOYSA-N -1 3 315.760 2.731 1 0 DFAFHM COc1cc([O-])c2c(c1)O[C@@H](c1ccc3c(c1)OCO3)CC2=O ZINC000095912147 560057563 /nfs/dbraw/zinc/05/75/63/560057563.db2.gz HJWPHOMVWPXXPK-CQSZACIVSA-N -1 3 314.293 2.836 1 0 biogenic,in-vitro DFAFHM COc1ccc([C@H]2SCC(=O)[N-]c3onc(C)c32)cc1OC ZINC000073240875 191295566 /nfs/dbraw/zinc/29/55/66/191295566.db2.gz KVZOYHONNIOHOM-CQSZACIVSA-N -1 3 320.370 2.775 1 0 DFAFHM CCCCO[C@H]1CC[C@H]2C=Nc3cc([O-])c(OC)cc3C(=O)N21 ZINC000005821539 181286900 /nfs/dbraw/zinc/28/69/00/181286900.db2.gz FDSPBNWXVRMSHO-ZBEGNZNMSA-N -1 3 318.373 2.864 1 0 DFAFHM O=c1cc(-c2cn[nH]c2)nc(NCc2cccc3ccccc32)[n-]1 ZINC000101560416 193821800 /nfs/dbraw/zinc/82/18/00/193821800.db2.gz NXZMZFBQTZXXQV-UHFFFAOYSA-N -1 3 317.352 2.925 1 0 DFAFHM COc1cc2c(=O)cc(-c3ccc([O-])cc3)n(C)c2cc1OC ZINC000066101899 184389799 /nfs/dbraw/zinc/38/97/99/184389799.db2.gz UUMFOOBKVQQQDO-UHFFFAOYSA-N -1 3 311.337 2.928 1 0 DFAFHM CS(=O)(=O)c1ccc(-c2nnc([N-]c3ccccc3)o2)cc1 ZINC000066251321 184398777 /nfs/dbraw/zinc/39/87/77/184398777.db2.gz XKZBFMKJNFOGOG-UHFFFAOYSA-N -1 3 315.354 2.884 1 0 DFAFHM Cc1ccc2ncc(S(=O)(=O)c3ccc(F)cc3)c([O-])c2c1 ZINC000004903852 181170707 /nfs/dbraw/zinc/17/07/07/181170707.db2.gz XONHKLXBAAAHCO-UHFFFAOYSA-N -1 3 317.341 2.808 3 0 DFAFHM O=C(C[C@H]1CC(c2ccc([O-])cc2)=NO1)NC1CCCCC1 ZINC000040566750 183103808 /nfs/dbraw/zinc/10/38/08/183103808.db2.gz NPRDDTRQFQLSBV-OAHLLOKOSA-N -1 3 302.374 2.724 1 0 DFAFHM CCCSc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[n-]1 ZINC000103693886 257121655 /nfs/dbraw/zinc/12/16/55/257121655.db2.gz DSZBEEXUPKANKW-UHFFFAOYSA-N -1 3 300.387 2.871 3 0 DFAFHM COc1cc([C@H]2CC(=O)c3ccc([O-])c(OC)c3O2)ccc1O ZINC000014728390 560225424 /nfs/dbraw/zinc/22/54/24/560225424.db2.gz UKCAIYJHVFWSRN-CQSZACIVSA-N -1 3 316.309 2.822 1 0 in-vitro DFAFHM Cc1ccc(-c2cc(CC(=O)c3c(O)cc([O-])cc3O)[nH]n2)cc1 ZINC000005818337 190622255 /nfs/dbraw/zinc/62/22/55/190622255.db2.gz BQFZWZXDTCKJGW-UHFFFAOYSA-N -1 3 324.336 2.927 2 0 DFAFHM O=C(Nc1c(F)cc(-c2ccccc2)cc1F)c1no[n-]c1=O ZINC000073199182 191291446 /nfs/dbraw/zinc/29/14/46/191291446.db2.gz MDNBGOKZECKOET-UHFFFAOYSA-N -1 3 317.251 2.973 1 0 DFAFHM CC[C@@H](C)[C@@]1(c2ccccc2)SC([N-]C(C)=O)=NN1C(C)=O ZINC000005100414 181202897 /nfs/dbraw/zinc/20/28/97/181202897.db2.gz ZYLMJSHBKSXFKK-BZNIZROVSA-N -1 3 319.430 2.888 1 0 DFAFHM CC1(C)C=Cc2c(cc([O-])c3c(=O)cc(CCCO)oc23)O1 ZINC000095552214 185379428 /nfs/dbraw/zinc/37/94/28/185379428.db2.gz LSTSJVTZHUDXHI-UHFFFAOYSA-N -1 3 302.326 2.608 1 0 DFAFHM O=c1[n-]cnc2c1[C@H]1CCCCCN1C(=O)N2c1ccccc1 ZINC000096935400 185392692 /nfs/dbraw/zinc/39/26/92/185392692.db2.gz PTZQSCBKGJOMSB-CYBMUJFWSA-N -1 3 310.357 2.959 1 0 DFAFHM [O-]c1ccc(C[C@]2(O)c3ccccc3C3=NCCN32)cc1Cl ZINC000072125158 191042111 /nfs/dbraw/zinc/04/21/11/191042111.db2.gz OUDZHXMFNPWLQV-KRWDZBQOSA-N -1 3 314.772 2.509 1 0 DFAFHM CC(=O)N[C@@H](Cc1cc(=O)[n-]c(C2CCC2)n1)c1ccccc1 ZINC000019020062 182103709 /nfs/dbraw/zinc/10/37/09/182103709.db2.gz MHYFVURFCQZKQG-INIZCTEOSA-N -1 3 311.385 2.870 2 0 DFAFHM Cc1ccc(CNc2nc(-c3cnc(C)nc3C)cc(=O)[n-]2)cc1 ZINC000019210451 182107285 /nfs/dbraw/zinc/10/72/85/182107285.db2.gz FXNLYPXUJMJPKC-UHFFFAOYSA-N -1 3 321.384 2.764 2 0 DFAFHM COc1cc([O-])cc2c1C(=O)O[C@H](C)[C@@H](O)CCCCCC2 ZINC000085995851 560062907 /nfs/dbraw/zinc/06/29/07/560062907.db2.gz JDSAQKQEQDPDIP-RISCZKNCSA-N -1 3 308.374 2.814 1 0 biogenic,in-vitro DFAFHM COc1cc([O-])cc2c1C(=O)O[C@H](C[C@H]1CCC[C@H](C)O1)C2 ZINC000013398645 560216338 /nfs/dbraw/zinc/21/63/38/560216338.db2.gz COFDRZBGPVKKJQ-GDLCADMTSA-N -1 3 306.358 2.830 1 0 in-vitro DFAFHM COc1cc(C[S@@](=O)c2ccc([O-])cc2)cc(OC)c1OC ZINC000006005571 181304822 /nfs/dbraw/zinc/30/48/22/181304822.db2.gz VXIHXSAKWFINBO-QFIPXVFZSA-N -1 3 322.382 2.726 1 0 DFAFHM Cc1c([O-])c(C)c2c(c1O)C(=O)[C@H](Cc1ccc(O)cc1)CO2 ZINC000013327525 560214422 /nfs/dbraw/zinc/21/44/22/560214422.db2.gz OQJXNTUJUHDHSF-GFCCVEGCSA-N -1 3 314.337 2.854 1 0 biogenic,in-vitro DFAFHM CCCCO[C@@H]1CC[C@H]2C=Nc3cc([O-])c(OC)cc3C(=O)N12 ZINC000005821520 181286811 /nfs/dbraw/zinc/28/68/11/181286811.db2.gz FDSPBNWXVRMSHO-MEDUHNTESA-N -1 3 318.373 2.864 1 0 DFAFHM CC(=O)N[C@H](Cc1cc(=O)[n-]c(C2CCC2)n1)c1ccccc1 ZINC000019020065 182103634 /nfs/dbraw/zinc/10/36/34/182103634.db2.gz MHYFVURFCQZKQG-MRXNPFEDSA-N -1 3 311.385 2.870 2 0 DFAFHM CCOc1ccc(C(=O)c2cc(O)c(OC)c(OC)c2[O-])cc1 ZINC000003200782 560188795 /nfs/dbraw/zinc/18/87/95/560188795.db2.gz BKFGETNNNHDCBQ-UHFFFAOYSA-N -1 3 318.325 2.745 1 0 in-vitro DFAFHM Cc1cc(=O)[n-]c(-c2ccc(CN3CCCC(F)(F)C3)cc2)n1 ZINC000023380426 182359542 /nfs/dbraw/zinc/35/95/42/182359542.db2.gz FUKIYONVDRHSMF-UHFFFAOYSA-N -1 3 319.355 2.976 1 0 DFAFHM N[C@@H](C(=O)[O-])c1ccc(-c2ccc(Br)cc2)nc1 ZINC000039928007 183023207 /nfs/dbraw/zinc/02/32/07/183023207.db2.gz ORTKXUXRQJWETG-GFCCVEGCSA-N -1 3 307.147 2.596 2 0 DFAFHM CCOC(=O)[C@]([O-])(c1c[nH]c2ccc(C)cc21)C(F)(F)F ZINC000040406711 183062168 /nfs/dbraw/zinc/06/21/68/183062168.db2.gz BZHHCFFYWDIFEI-CYBMUJFWSA-N -1 3 301.264 2.789 1 0 DFAFHM CN1CCc2ccc([O-])c3c2[C@@H]1Cc1cc2c(cc1O3)OCO2 ZINC000030726870 560090772 /nfs/dbraw/zinc/09/07/72/560090772.db2.gz RUNKBNVIYGVBMW-LBPRGKRZSA-N -1 3 311.337 2.998 1 0 biogenic,in-vitro DFAFHM O=C1[N-]C(=O)c2c1c1c(cc2-c2ccc[nH]2)[nH]c2ccc(O)cc21 ZINC000034804104 581098112 /nfs/dbraw/zinc/09/81/12/581098112.db2.gz VWWNVDZDSRYWAU-UHFFFAOYSA-N -1 3 317.304 2.905 1 0 DFAFHM O=C(C[C@@H]1CC(c2ccc([O-])cc2)=NO1)NC1CCCCC1 ZINC000040566749 183103835 /nfs/dbraw/zinc/10/38/35/183103835.db2.gz NPRDDTRQFQLSBV-HNNXBMFYSA-N -1 3 302.374 2.724 1 0 DFAFHM COc1ccc2c(=O)c(-c3ccc(O)c(OC)c3)coc2c1[O-] ZINC000064559026 184299822 /nfs/dbraw/zinc/29/98/22/184299822.db2.gz LIDYTURQQDTANE-UHFFFAOYSA-N -1 3 314.293 2.888 1 0 DFAFHM O=S1(=O)c2ccc([O-])cc2CCN1c1ccccc1Cl ZINC000028570258 581102183 /nfs/dbraw/zinc/10/21/83/581102183.db2.gz SANPZWAEGXHPIH-UHFFFAOYSA-N -1 3 309.774 2.797 1 0 DFAFHM C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[n-]1)N1CCCCC1 ZINC000095573923 185380374 /nfs/dbraw/zinc/38/03/74/185380374.db2.gz BMFWLUBVCWJSQR-GFCCVEGCSA-N -1 3 315.421 2.782 1 0 DFAFHM Cc1nc2cn(-c3ccccc3)nc2c([N-]C(=O)c2ccco2)n1 ZINC000095585511 185381690 /nfs/dbraw/zinc/38/16/90/185381690.db2.gz CIDDCEIACLQQTP-UHFFFAOYSA-N -1 3 319.324 2.969 1 0 DFAFHM COc1cc(-c2cc(=O)c3cc(O)ccc3o2)cc(OC)c1[O-] ZINC000040950617 183150707 /nfs/dbraw/zinc/15/07/07/183150707.db2.gz VOOGUFRBMIWKBC-UHFFFAOYSA-N -1 3 314.293 2.888 1 0 DFAFHM O=C1[N-]C(=O)c2c1c1c(cc2-c2cc[nH]c2)[nH]c2ccc(O)cc21 ZINC000034804108 581098100 /nfs/dbraw/zinc/09/81/00/581098100.db2.gz NKWWLPILUYNRBB-UHFFFAOYSA-N -1 3 317.304 2.905 1 0 DFAFHM