smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc(Br)cc1C1=NN[C@@H](c2ccccn2)C1 ZINC000005338770 181231554 /nfs/dbraw/zinc/23/15/54/181231554.db2.gz VHVLDVOZHQPGLP-CYBMUJFWSA-N -1 3 318.174 2.988 50 10 DFCAHM [O-]c1ccc(Br)cc1C1=NN[C@H](c2ccccn2)C1 ZINC000005338769 181231699 /nfs/dbraw/zinc/23/16/99/181231699.db2.gz VHVLDVOZHQPGLP-ZDUSSCGKSA-N -1 3 318.174 2.988 50 10 DFCAHM CS(=O)(=O)N1N=C(c2ccccc2[O-])C[C@@H]1c1ccccc1 ZINC000011692690 425711982 /nfs/dbraw/zinc/71/19/82/425711982.db2.gz QJNLPPBGVVLRFY-OAHLLOKOSA-N -1 3 316.382 2.503 50 10 DFCAHM [O-]c1ccccc1CN[C@H](c1ncon1)c1ccc(F)c(F)c1 ZINC000095980673 426381988 /nfs/dbraw/zinc/38/19/88/426381988.db2.gz QOWWVCAZRPHCJG-HNNXBMFYSA-N -1 3 317.295 2.933 50 10 DFCAHM O=C1CCCN1C1CCN(Cc2cc(Cl)ccc2[O-])CC1 ZINC000071756913 191024811 /nfs/dbraw/zinc/02/48/11/191024811.db2.gz NPDMAYQNVNQDRC-UHFFFAOYSA-N -1 3 308.809 2.632 50 10 DFCAHM COc1cc([O-])c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2=O ZINC000001081535 180845830 /nfs/dbraw/zinc/84/58/30/180845830.db2.gz DSAJORLEPQBKDA-AWEZNQCLSA-N -1 3 302.282 2.519 50 10 biogenic,in-vitro DFCAHM [O-]c1ccc(Br)cc1C1=NN[C@@H](c2ccncc2)C1 ZINC000000494949 285384057 /nfs/dbraw/zinc/38/40/57/285384057.db2.gz BUYLHVDFZNGLKE-GFCCVEGCSA-N -1 3 318.174 2.988 50 10 DFCAHM COc1ccc([C@@H]2CC(c3cc(F)ccc3[O-])=NN2)cc1OC ZINC000000462543 180798249 /nfs/dbraw/zinc/79/82/49/180798249.db2.gz LXTFJRBNROILDD-ZDUSSCGKSA-N -1 3 316.332 2.987 50 10 DFCAHM [O-]c1ccc(Br)cc1C1=NN[C@H](c2ccncc2)C1 ZINC000000494950 425564279 /nfs/dbraw/zinc/56/42/79/425564279.db2.gz BUYLHVDFZNGLKE-LBPRGKRZSA-N -1 3 318.174 2.988 50 10 DFCAHM COc1ccc([C@H]2CC(c3cc(F)ccc3[O-])=NN2)c(OC)c1 ZINC000000528341 425566582 /nfs/dbraw/zinc/56/65/82/425566582.db2.gz NVBKTVHUTTVOLN-CQSZACIVSA-N -1 3 316.332 2.987 50 10 DFCAHM CCCCC12CN3CC(C)(CN(C1)C3c1ccccc1[O-])C2=O ZINC000019320257 182115084 /nfs/dbraw/zinc/11/50/84/182115084.db2.gz RVSQWZBUTJPDHN-UHFFFAOYSA-N -1 3 314.429 2.788 50 10 DFCAHM CC(C)(C)c1cc(CC2(NCc3ccccc3[O-])COC2)no1 ZINC000067897849 425914584 /nfs/dbraw/zinc/91/45/84/425914584.db2.gz RTSCAZLPJWVPFW-UHFFFAOYSA-N -1 3 316.401 2.779 50 10 biogenic,in-vitro DFCAHM COc1ccc2c(c1OC)C(=O)N1N=C(c3ccccc3[O-])C[C@@H]21 ZINC000016667128 286431769 /nfs/dbraw/zinc/43/17/69/286431769.db2.gz VXFVFGKJAZZVQA-ZDUSSCGKSA-N -1 3 324.336 2.714 50 10 DFCAHM [O-]c1ccc(F)cc1C1=NN[C@@H](c2ccc3c(c2)OCCO3)C1 ZINC000000138816 425538932 /nfs/dbraw/zinc/53/89/32/425538932.db2.gz QPQLOMOZRKPUDY-CYBMUJFWSA-N -1 3 314.316 2.741 50 10 DFCAHM O=S(=O)([N-]Cc1ccc(N2CCCC2)cc1)c1cccs1 ZINC000030418947 425831539 /nfs/dbraw/zinc/83/15/39/425831539.db2.gz QXOADWHPJFIZCT-UHFFFAOYSA-N -1 3 322.455 2.827 50 10 DFCAHM C[C@@H](C(=O)Nc1cccnc1Cl)N(C)Cc1ccccc1[O-] ZINC000069698775 425953841 /nfs/dbraw/zinc/95/38/41/425953841.db2.gz QWTKNGGHCAPPMR-NSHDSACASA-N -1 3 319.792 2.900 50 10 DFCAHM Cc1c(C)c(=O)oc2c1ccc([O-])c2CNCc1ccncc1 ZINC000005426610 181242499 /nfs/dbraw/zinc/24/24/99/181242499.db2.gz IKXCYBFZVOZHII-UHFFFAOYSA-N -1 3 310.353 2.800 50 10 DFCAHM C[NH+](C)Cc1c([O-])ccc(C(=O)COc2ccccc2F)c1[O-] ZINC000019800024 182151776 /nfs/dbraw/zinc/15/17/76/182151776.db2.gz PPSPWGCPDBCUOV-UHFFFAOYSA-N -1 3 319.332 2.560 50 10 DFCAHM [O-]c1cc2c(cc1[C@H](c1ccccc1)N1CCOCC1)OCO2 ZINC000020730681 182244270 /nfs/dbraw/zinc/24/42/70/182244270.db2.gz XENZXHOCRWCNQK-SFHVURJKSA-N -1 3 313.353 2.543 50 10 DFCAHM [O-]c1c([C@H](c2cccnc2)N2CCOCC2)ccc2cccnc21 ZINC000021486943 182274929 /nfs/dbraw/zinc/27/49/29/182274929.db2.gz ZMLUNXUXYYETHS-SFHVURJKSA-N -1 3 321.380 2.757 50 10 DFCAHM COc1ccc(C2=NN(C(C)=O)[C@@H](c3ccccc3[O-])O2)cc1 ZINC000064567375 184300071 /nfs/dbraw/zinc/30/00/71/184300071.db2.gz OSURVYAPMXHLJH-QGZVFWFLSA-N -1 3 312.325 2.640 50 10 DFCAHM CN(CC(=O)NC(C)(C)C)Cc1c([O-])ccc2ccccc21 ZINC000008147861 425661318 /nfs/dbraw/zinc/66/13/18/425661318.db2.gz FXFNLNOZODEMEI-UHFFFAOYSA-N -1 3 300.402 2.892 50 10 DFCAHM Cc1c([O-])c(CN(C)C)cc2c(=O)c(-c3ccon3)coc12 ZINC000002606101 300982928 /nfs/dbraw/zinc/98/29/28/300982928.db2.gz VHKPVRTYVAILOU-UHFFFAOYSA-N -1 3 300.314 2.524 50 10 DFCAHM C[C@@H](C(=O)NCCc1ccccc1)N(C)Cc1ccccc1[O-] ZINC000095397356 185353235 /nfs/dbraw/zinc/35/32/35/185353235.db2.gz ZWYGVMALYXWAGF-HNNXBMFYSA-N -1 3 312.413 2.571 50 10 DFCAHM COc1ccc2ccc([O-])c(CN(C)CC(=O)NC(C)C)c2c1 ZINC000008184368 425663393 /nfs/dbraw/zinc/66/33/93/425663393.db2.gz RORRZMBIUBJLPD-UHFFFAOYSA-N -1 3 316.401 2.510 50 10 DFCAHM CCc1c(NC(=O)c2ccc([O-])c(O)c2)cnn1CC(C)C ZINC000097235687 426460684 /nfs/dbraw/zinc/46/06/84/426460684.db2.gz HCIXHSSBLIYWSG-UHFFFAOYSA-N -1 3 303.362 2.765 50 10 DFCAHM CS[C@]1(Cl)NC(C)(C)C[C@@](C)(c2ccc(O)cc2[O-])N1 ZINC000095483039 185373925 /nfs/dbraw/zinc/37/39/25/185373925.db2.gz ANRDLEXXSGALEV-UONOGXRCSA-N -1 3 316.854 2.888 50 10 DFCAHM CCCC1=NN2C(=NC(=O)/C(=C\c3ccc([O-])cc3)C2=N)S1 ZINC000003863397 181050128 /nfs/dbraw/zinc/05/01/28/181050128.db2.gz KAMIRKAIFSBTDC-HXEMGQCCSA-N -1 3 314.370 2.811 50 10 DFCAHM [O-]c1c([C@@H](c2ccccn2)N2CCOCC2)ccc2cccnc21 ZINC000019790355 182149235 /nfs/dbraw/zinc/14/92/35/182149235.db2.gz TWVUZMQFOHDXGV-SFHVURJKSA-N -1 3 321.380 2.757 50 10 DFCAHM Cc1cccc(NC2CCN(C(=O)c3cc([O-])cs3)CC2)n1 ZINC000102735762 425927105 /nfs/dbraw/zinc/92/71/05/425927105.db2.gz ADLOAFDSWGGRAX-UHFFFAOYSA-N -1 3 317.414 2.874 50 10 DFCAHM Cc1ncc2c(n1)CCN(Cc1c([O-])ccc3ccncc31)C2 ZINC000044979265 425859236 /nfs/dbraw/zinc/85/92/36/425859236.db2.gz OJPDRCGLYBKJKO-UHFFFAOYSA-N -1 3 306.369 2.597 50 10 DFCAHM CCN(CCc1nccs1)C(=O)c1ccc(C)c(O)c1[O-] ZINC000097079699 426446489 /nfs/dbraw/zinc/44/64/89/426446489.db2.gz YURYVVSXFDEOOW-UHFFFAOYSA-N -1 3 306.387 2.568 50 10 DFCAHM CCOC(=O)c1[n-]c2ccccc2c1/N=N/N1CCOCC1 ZINC000004142427 181078676 /nfs/dbraw/zinc/07/86/76/181078676.db2.gz AVEMGZQXQJNGCM-ISLYRVAYSA-N -1 3 302.334 2.676 50 10 DFCAHM Cc1ccc(-c2nc(CNC(=O)c3ccc([O-])c(O)c3)co2)cc1 ZINC000170593217 399006920 /nfs/dbraw/zinc/00/69/20/399006920.db2.gz NBALPRXMQKPMFR-UHFFFAOYSA-N -1 3 324.336 2.991 50 10 DFCAHM CCN1CCN(Cc2cc(Cl)c3cccnc3c2[O-])CC1 ZINC000019361341 182118915 /nfs/dbraw/zinc/11/89/15/182118915.db2.gz WFYPLNKELDZOIN-UHFFFAOYSA-N -1 3 305.809 2.731 50 10 DFCAHM CN(Cc1nc(-c2ccncc2)no1)Cc1cc(F)ccc1[O-] ZINC000067846750 425913911 /nfs/dbraw/zinc/91/39/11/425913911.db2.gz YFHQQPFLQVHUMZ-UHFFFAOYSA-N -1 3 314.320 2.608 50 10 DFCAHM Cc1cc(CN(C)Cc2cc(-c3cnccn3)ccc2[O-])on1 ZINC000011977749 425716009 /nfs/dbraw/zinc/71/60/09/425716009.db2.gz KQXDHGKOCGHAAC-UHFFFAOYSA-N -1 3 310.357 2.778 50 10 DFCAHM CN1c2ccccc2C(=O)N[C@H]1c1cc(O)c([O-])c(Cl)c1 ZINC000012543526 425731351 /nfs/dbraw/zinc/73/13/51/425731351.db2.gz FTMJLKWLPRUMQQ-CQSZACIVSA-N -1 3 304.733 2.630 50 10 DFCAHM CN1c2ccccc2C(=O)N[C@@H]1c1cc(O)c([O-])c(Cl)c1 ZINC000012543525 425731484 /nfs/dbraw/zinc/73/14/84/425731484.db2.gz FTMJLKWLPRUMQQ-AWEZNQCLSA-N -1 3 304.733 2.630 50 10 DFCAHM CC(C)C1=NN2C(=NC(=O)/C(=C\c3ccc([O-])cc3)C2=N)S1 ZINC000000107051 277339643 /nfs/dbraw/zinc/33/96/43/277339643.db2.gz SDBDPVLZCHVKMO-RQWODAFVSA-N -1 3 314.370 2.667 50 10 DFCAHM COc1ccc(C2=NN(C(C)=O)[C@H](c3ccccc3[O-])O2)cc1 ZINC000064567374 184299950 /nfs/dbraw/zinc/29/99/50/184299950.db2.gz OSURVYAPMXHLJH-KRWDZBQOSA-N -1 3 312.325 2.640 50 10 DFCAHM COc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C)c2C)cc1 ZINC000000457586 425562121 /nfs/dbraw/zinc/56/21/21/425562121.db2.gz MXQLAGJOFFRICK-UHFFFAOYSA-N -1 3 307.371 2.818 50 10 DFCAHM CNc1[nH]c(=O)[n-]c(=O)c1N=Nc1cc(Cl)ccc1Cl ZINC000013123003 425747923 /nfs/dbraw/zinc/74/79/23/425747923.db2.gz OVEGSKXJSWZKPL-ISLYRVAYSA-N -1 3 314.132 2.827 50 10 DFCAHM O=C(NCc1c(F)c(F)cc(F)c1F)c1ccc([O-])c(O)c1 ZINC000097050653 426444035 /nfs/dbraw/zinc/44/40/35/426444035.db2.gz YCBMHVYIGRTQFZ-UHFFFAOYSA-N -1 3 315.222 2.584 50 10 DFCAHM Cn1c(=O)c2ccccc2nc1-c1sc2ncccc2c1[O-] ZINC000024926900 294138659 /nfs/dbraw/zinc/13/86/59/294138659.db2.gz FJOSNCNYPOKRGQ-UHFFFAOYSA-N -1 3 309.350 2.916 50 10 DFCAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1 ZINC000000617448 331464007 /nfs/dbraw/zinc/46/40/07/331464007.db2.gz UEEKAHIFVKAGFG-UHFFFAOYSA-N -1 3 321.354 2.615 50 10 DFCAHM CS[C@]1(Cl)NC(C)(C)C[C@](C)(c2ccc(O)cc2[O-])N1 ZINC000095483040 185373867 /nfs/dbraw/zinc/37/38/67/185373867.db2.gz ANRDLEXXSGALEV-ZIAGYGMSSA-N -1 3 316.854 2.888 50 10 DFCAHM CC(C)C(=O)N1CCN(Cc2c([O-])ccc3ccccc32)CC1 ZINC000016358940 182042393 /nfs/dbraw/zinc/04/23/93/182042393.db2.gz NXELIDJNGPLABN-UHFFFAOYSA-N -1 3 312.413 2.846 50 10 DFCAHM CC(C)OCc1cc(CN2CCOCC2)c([O-])c2ncccc12 ZINC000020439871 182218264 /nfs/dbraw/zinc/21/82/64/182218264.db2.gz PKPPALNALZQQFY-UHFFFAOYSA-N -1 3 316.401 2.698 50 10 DFCAHM Cc1ccc(C)n1-c1ccc2nc3c(=O)[nH]c(=S)[n-]c3nc2c1 ZINC000018125080 280800415 /nfs/dbraw/zinc/80/04/15/280800415.db2.gz YFNFYZFQWGRRHN-UHFFFAOYSA-N -1 3 323.381 2.563 50 10 DFCAHM CC(=O)c1cc(F)cc(CN2CCN(CC(C)C)CC2)c1[O-] ZINC000095952863 426376477 /nfs/dbraw/zinc/37/64/77/426376477.db2.gz RHQBGSOAFZYNFM-UHFFFAOYSA-N -1 3 308.397 2.508 50 10 DFCAHM [O-]c1ccccc1CN[C@@H](c1ncon1)c1ccc(F)c(F)c1 ZINC000095980674 426383198 /nfs/dbraw/zinc/38/31/98/426383198.db2.gz QOWWVCAZRPHCJG-OAHLLOKOSA-N -1 3 317.295 2.933 50 10 DFCAHM CN(Cc1cnn(C)c1)Cc1c([O-])cccc1OC(F)(F)F ZINC000583651267 430414677 /nfs/dbraw/zinc/41/46/77/430414677.db2.gz JUROLHPQFIDJLG-UHFFFAOYSA-N -1 3 315.295 2.656 50 10 DFCAHM COc1cc([N+](=O)[O-])cc(CN2CCc3ccccc3C2)c1[O-] ZINC000023280267 398423237 /nfs/dbraw/zinc/42/32/37/398423237.db2.gz SOFHCEHXYNXJJL-UHFFFAOYSA-N -1 3 314.341 2.867 50 10 DFCAHM O=C(C1CC1)N1CCN(Cc2c([O-])ccc3ccccc32)CC1 ZINC000023674334 182366250 /nfs/dbraw/zinc/36/62/50/182366250.db2.gz UGDBAZFLLUSMMQ-UHFFFAOYSA-N -1 3 310.397 2.600 50 10 DFCAHM Nc1c(Br)cc([O-])c2c1C(=O)c1ccccc1C2=O ZINC000003874025 425617223 /nfs/dbraw/zinc/61/72/23/425617223.db2.gz MSSQDESMUMSQEN-UHFFFAOYSA-N -1 3 318.126 2.512 50 10 DFCAHM Cc1ccc(C(=O)COC(=O)c2ccc([O-])c(O)c2)cc1C ZINC000008389267 425667810 /nfs/dbraw/zinc/66/78/10/425667810.db2.gz AEPMEXANPOKUCS-UHFFFAOYSA-N -1 3 300.310 2.754 50 10 DFCAHM [O-]c1c([C@H](c2ccncc2)N2CCOCC2)ccc2cccnc21 ZINC000019791693 425789776 /nfs/dbraw/zinc/78/97/76/425789776.db2.gz CJXASVZSHGHDRG-SFHVURJKSA-N -1 3 321.380 2.757 50 10 DFCAHM C[C@H](C(=O)Nc1cccnc1Cl)N(C)Cc1ccccc1[O-] ZINC000069698777 425954713 /nfs/dbraw/zinc/95/47/13/425954713.db2.gz QWTKNGGHCAPPMR-LLVKDONJSA-N -1 3 319.792 2.900 50 10 DFCAHM CC(C)NC(=O)C1CCN(Cc2cc(Cl)ccc2[O-])CC1 ZINC000004435025 181110117 /nfs/dbraw/zinc/11/01/17/181110117.db2.gz WOWLEJQRHDINEG-UHFFFAOYSA-N -1 3 310.825 2.782 50 10 DFCAHM CCCOc1cccc(/C=C2\SC([N-]C(C)=O)=NC2=O)c1 ZINC000016225519 182037655 /nfs/dbraw/zinc/03/76/55/182037655.db2.gz SYSOKRWGDKYENE-LCYFTJDESA-N -1 3 304.371 2.582 50 10 DFCAHM [O-]c1c([C@H](c2ccccn2)N2CCOCC2)ccc2cccnc21 ZINC000019790354 182149254 /nfs/dbraw/zinc/14/92/54/182149254.db2.gz TWVUZMQFOHDXGV-GOSISDBHSA-N -1 3 321.380 2.757 50 10 DFCAHM CC(C)OC(=O)c1ccc2c(c1[O-])C(=O)c1ccccc1C2=O ZINC000004891445 275658350 /nfs/dbraw/zinc/65/83/50/275658350.db2.gz JTUVYSJKSGZBKD-UHFFFAOYSA-N -1 3 310.305 2.733 50 10 DFCAHM C[C@H](C(=O)NCCc1ccccc1)N(C)Cc1ccccc1[O-] ZINC000095397357 185353190 /nfs/dbraw/zinc/35/31/90/185353190.db2.gz ZWYGVMALYXWAGF-OAHLLOKOSA-N -1 3 312.413 2.571 50 10 DFCAHM Cn1c(Cl)cnc1[C@H]1CC(c2cc(Cl)ccc2[O-])=NN1 ZINC000000064439 425532557 /nfs/dbraw/zinc/53/25/57/425532557.db2.gz PYNDLCGXWPECOP-SNVBAGLBSA-N -1 3 311.172 2.871 50 10 DFCAHM O=C1c2ccccc2C([O-])=C2c3c(c(O)c4ccccc4c3O)C21 ZINC000001618052 425582432 /nfs/dbraw/zinc/58/24/32/425582432.db2.gz JAAZJUITWOKRKO-UHFFFAOYSA-N -1 3 316.312 2.623 50 10 DFCAHM COc1cccc(C2=CCN(C(=O)c3cccc(O)c3[O-])C2)c1 ZINC000365758831 429366674 /nfs/dbraw/zinc/36/66/74/429366674.db2.gz PRHDDUWVOHTSRY-UHFFFAOYSA-N -1 3 311.337 2.646 50 10 DFCAHM Cc1c(NCc2ccccc2[O-])c(=O)n(-c2ccccc2)n1C ZINC000004897710 181170099 /nfs/dbraw/zinc/17/00/99/181170099.db2.gz QOKFJGWHGCIFSL-UHFFFAOYSA-N -1 3 309.369 2.802 50 10 DFCAHM [O-]c1ccc(Br)cc1C1=NN[C@H](c2cccnc2)C1 ZINC000000235558 425546407 /nfs/dbraw/zinc/54/64/07/425546407.db2.gz HBUPYBHSCCVWQN-LBPRGKRZSA-N -1 3 318.174 2.988 50 10 DFCAHM [O-]c1ccc(Br)cc1C1=NN[C@@H](c2cccnc2)C1 ZINC000000235552 425546471 /nfs/dbraw/zinc/54/64/71/425546471.db2.gz HBUPYBHSCCVWQN-GFCCVEGCSA-N -1 3 318.174 2.988 50 10 DFCAHM COc1ccc([C@@H]2CC(c3cc(F)ccc3[O-])=NN2)c(OC)c1 ZINC000000528342 425566820 /nfs/dbraw/zinc/56/68/20/425566820.db2.gz NVBKTVHUTTVOLN-AWEZNQCLSA-N -1 3 316.332 2.987 50 10 DFCAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(C(N)=O)cc1 ZINC000013648373 331545474 /nfs/dbraw/zinc/54/54/74/331545474.db2.gz XIQNFNUOIQQBKE-WJDWOHSUSA-N -1 3 320.352 2.504 50 10 DFCAHM CCOC(=O)[C@@H]1CCCN(Cc2cc(F)cc(C(C)=O)c2[O-])C1 ZINC000072312033 191119303 /nfs/dbraw/zinc/11/93/03/191119303.db2.gz DETJVSBYXRJOPB-GFCCVEGCSA-N -1 3 323.364 2.509 50 10 DFCAHM COC(=O)c1cc2ccccc2c(CN2CCO[C@@H](C)C2)c1[O-] ZINC000024528508 182382741 /nfs/dbraw/zinc/38/27/41/182382741.db2.gz HMNHVPIUBKEXMQ-LBPRGKRZSA-N -1 3 315.369 2.553 50 10 DFCAHM O=[N+]([O-])c1cnc(Sc2n[n-]c(-c3ccccc3)n2)s1 ZINC000002148169 425591095 /nfs/dbraw/zinc/59/10/95/425591095.db2.gz XQNSZJJUFQZYCZ-UHFFFAOYSA-N -1 3 305.344 2.988 50 10 DFCAHM NC(=O)c1ccc(NCc2cc(Br)ccc2[O-])cc1 ZINC000044836164 425858005 /nfs/dbraw/zinc/85/80/05/425858005.db2.gz LAXGEAHWHDTUDO-UHFFFAOYSA-N -1 3 321.174 2.866 50 10 DFCAHM COC(=O)c1ccc(-c2noc(-c3cccc(O)c3[O-])n2)cc1 ZINC000170618576 399012798 /nfs/dbraw/zinc/01/27/98/399012798.db2.gz NGZZLIHKLHMSBA-UHFFFAOYSA-N -1 3 312.281 2.601 50 10 DFCAHM [O-]c1ccccc1CN1CCO[C@H](COc2ccc(F)cc2)C1 ZINC000034670650 425842448 /nfs/dbraw/zinc/84/24/48/425842448.db2.gz DGYGVJSVAQNQBD-KRWDZBQOSA-N -1 3 317.360 2.811 50 10 DFCAHM O=C(NCC1(c2ccccc2F)CC1)c1ccc([O-])c(O)c1 ZINC000097050613 426443719 /nfs/dbraw/zinc/44/37/19/426443719.db2.gz DMVNPBYANYBOHT-UHFFFAOYSA-N -1 3 301.317 2.699 50 10 DFCAHM CCN(Cc1ccoc1)Cc1cc(=O)oc2cc([O-])c(O)cc12 ZINC000097236594 398666803 /nfs/dbraw/zinc/66/68/03/398666803.db2.gz OVWZXGQVJOQNPO-UHFFFAOYSA-N -1 3 315.325 2.819 50 10 DFCAHM COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1[O-] ZINC000015011893 425778194 /nfs/dbraw/zinc/77/81/94/425778194.db2.gz MEMTYGCOSVJAGV-WEVVVXLNSA-N -1 3 315.803 2.885 50 10 DFCAHM COc1ccccc1CC(=O)c1ccc([O-])c(C[NH+](C)C)c1[O-] ZINC000023135288 182350200 /nfs/dbraw/zinc/35/02/00/182350200.db2.gz MTXUQLQYLIFWEC-UHFFFAOYSA-N -1 3 315.369 2.593 50 10 DFCAHM COc1ccc(C(=O)N(C)Cc2ccc(N(C)C)cc2)c([O-])c1 ZINC000057832392 184055878 /nfs/dbraw/zinc/05/58/78/184055878.db2.gz UZZKOTOBTABMOC-UHFFFAOYSA-N -1 3 314.385 2.739 50 10 DFCAHM O=c1cc(CN2CCc3ccccc3C2)c2cc(O)c([O-])cc2o1 ZINC000012902547 425741639 /nfs/dbraw/zinc/74/16/39/425741639.db2.gz RYHJGVFCOUSLOZ-UHFFFAOYSA-N -1 3 323.348 2.763 50 10 DFCAHM CCOC(=O)[C@H]1CCCN(Cc2cc(F)cc(C(C)=O)c2[O-])C1 ZINC000072312034 191120307 /nfs/dbraw/zinc/12/03/07/191120307.db2.gz DETJVSBYXRJOPB-LBPRGKRZSA-N -1 3 323.364 2.509 50 10 DFCAHM CN(C)Cc1cc(CNC(=O)c2cc([O-])cs2)ccc1F ZINC000102752499 425927383 /nfs/dbraw/zinc/92/73/83/425927383.db2.gz IWZHPGRHVLZUHI-UHFFFAOYSA-N -1 3 308.378 2.584 50 10 DFCAHM [O-]c1ccccc1CN1CCO[C@@H](COc2ccc(F)cc2)C1 ZINC000034670652 425842569 /nfs/dbraw/zinc/84/25/69/425842569.db2.gz DGYGVJSVAQNQBD-QGZVFWFLSA-N -1 3 317.360 2.811 50 10 DFCAHM O=S(=O)([N-]CCCSc1nccs1)c1cccs1 ZINC000071907463 426002600 /nfs/dbraw/zinc/00/26/00/426002600.db2.gz OUPZEWLDQYEMCP-UHFFFAOYSA-N -1 3 320.486 2.665 50 10 DFCAHM Cc1cc(O)ccc1[N-]S(=O)(=O)c1ccc2c(c1)CCC2 ZINC000071914698 426004886 /nfs/dbraw/zinc/00/48/86/426004886.db2.gz ZHLIMNIXAANXDN-UHFFFAOYSA-N -1 3 303.383 2.990 50 10 DFCAHM COc1ccc([C@H]2CC(c3cc(F)ccc3[O-])=NN2)cc1OC ZINC000004916262 181172277 /nfs/dbraw/zinc/17/22/77/181172277.db2.gz LXTFJRBNROILDD-CYBMUJFWSA-N -1 3 316.332 2.987 50 10 DFCAHM CC(C)N1CCN(Cc2cc(Br)ccc2[O-])CC1 ZINC000019791473 182149365 /nfs/dbraw/zinc/14/93/65/182149365.db2.gz YSINRKXHAOSOKS-UHFFFAOYSA-N -1 3 313.239 2.681 50 10 DFCAHM COc1ccc(CC(=O)c2ccc([O-])c(C[NH+](C)C)c2[O-])cc1 ZINC000023135285 182350080 /nfs/dbraw/zinc/35/00/80/182350080.db2.gz WATLLIWGFHSWCF-UHFFFAOYSA-N -1 3 315.369 2.593 50 10 DFCAHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1C ZINC000000617505 331464226 /nfs/dbraw/zinc/46/42/26/331464226.db2.gz WEGONMKAUZEYAD-UHFFFAOYSA-N -1 3 321.354 2.533 50 10 DFCAHM COC(=O)c1cc2ccccc2c(CN2CCO[C@H](C)C2)c1[O-] ZINC000024528511 182382397 /nfs/dbraw/zinc/38/23/97/182382397.db2.gz HMNHVPIUBKEXMQ-GFCCVEGCSA-N -1 3 315.369 2.553 50 10 DFCAHM CC12CN3CC(C)(CN(C1)C3c1c([O-])ccc3ccccc31)C2=O ZINC000019318859 425790418 /nfs/dbraw/zinc/79/04/18/425790418.db2.gz OFALMIUEAUUQFY-UHFFFAOYSA-N -1 3 322.408 2.771 50 10 DFCAHM CS[C@@]1(Cl)NC(C)(C)C[C@](C)(c2ccc(O)cc2[O-])N1 ZINC000095483042 185373742 /nfs/dbraw/zinc/37/37/42/185373742.db2.gz ANRDLEXXSGALEV-KGLIPLIRSA-N -1 3 316.854 2.888 50 10 DFCAHM CS[C@@]1(Cl)NC(C)(C)C[C@@](C)(c2ccc(O)cc2[O-])N1 ZINC000095483041 185373967 /nfs/dbraw/zinc/37/39/67/185373967.db2.gz ANRDLEXXSGALEV-KBPBESRZSA-N -1 3 316.854 2.888 50 10 DFCAHM CC(C)(C)c1c[nH]c([C@@H]2COCCN2Cc2ccccc2[O-])n1 ZINC000072322153 191121801 /nfs/dbraw/zinc/12/18/01/191121801.db2.gz OPWKGZXNCDMCSY-AWEZNQCLSA-N -1 3 315.417 2.986 50 10 biogenic,in-vitro DFCAHM CCc1cc(=O)oc2c1ccc([O-])c2CN1CCSCC1 ZINC000334161209 257262859 /nfs/dbraw/zinc/26/28/59/257262859.db2.gz WJKPOVVUHNCPTF-UHFFFAOYSA-N -1 3 305.399 2.610 50 10 DFCAHM CS(=O)(=O)N1N=C(c2ccccc2[O-])C[C@H]1c1ccccc1 ZINC000011692691 425712089 /nfs/dbraw/zinc/71/20/89/425712089.db2.gz QJNLPPBGVVLRFY-HNNXBMFYSA-N -1 3 316.382 2.503 50 10 DFCAHM CC1=NN(c2nc3ccccc3[n-]2)C(=O)C1=CNCc1ccco1 ZINC000100430150 426481839 /nfs/dbraw/zinc/48/18/39/426481839.db2.gz CWAXACUSYYXRJL-JLHYYAGUSA-N -1 3 321.340 2.552 50 10 DFCAHM CCOc1ccc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1Cl ZINC000004723933 181142317 /nfs/dbraw/zinc/14/23/17/181142317.db2.gz SZVPYBGTBRYVAE-GHXNOFRVSA-N -1 3 324.789 2.845 50 10 DFCAHM COc1ccc(CN2CCN(Cc3ccccc3)CC2)c([O-])c1 ZINC000019634808 182134309 /nfs/dbraw/zinc/13/43/09/182134309.db2.gz LHVBSLSWEHZJFL-UHFFFAOYSA-N -1 3 312.413 2.719 50 10 DFCAHM C[NH+](C)Cc1c([O-])ccc(C(=O)COc2ccc(F)cc2)c1[O-] ZINC000019902476 182162642 /nfs/dbraw/zinc/16/26/42/182162642.db2.gz LGAGSAWSLPYUFW-UHFFFAOYSA-N -1 3 319.332 2.560 50 10 DFCAHM CC(C)C1=NN2C(=NC(=O)/C(=C/c3ccc([O-])cc3)C2=N)S1 ZINC000003862138 275560167 /nfs/dbraw/zinc/56/01/67/275560167.db2.gz SDBDPVLZCHVKMO-AKMCVELHSA-N -1 3 314.370 2.667 50 10 DFCAHM COc1ccc2c(c1OC)C(=O)N1N=C(c3ccccc3[O-])C[C@H]21 ZINC000016667129 286431765 /nfs/dbraw/zinc/43/17/65/286431765.db2.gz VXFVFGKJAZZVQA-CYBMUJFWSA-N -1 3 324.336 2.714 50 10 DFCAHM Cn1c(Cl)cnc1[C@@H]1CC(c2cc(Cl)ccc2[O-])=NN1 ZINC000000064445 425532886 /nfs/dbraw/zinc/53/28/86/425532886.db2.gz PYNDLCGXWPECOP-JTQLQIEISA-N -1 3 311.172 2.871 50 10 DFCAHM NN1C(=O)/C(=C/c2c([O-])ccc3ccccc32)SC1=S ZINC000019799852 425790198 /nfs/dbraw/zinc/79/01/98/425790198.db2.gz LGWBFVBLLSPVNA-GHXNOFRVSA-N -1 3 302.380 2.620 50 10 DFCAHM CCOC(=O)N1CCN(Cc2c([O-])ccc3ccccc32)CC1 ZINC000024334040 182378858 /nfs/dbraw/zinc/37/88/58/182378858.db2.gz XNJNLZDHFVAXFI-UHFFFAOYSA-N -1 3 314.385 2.820 50 10 DFCAHM CC(C)Cc1cc(CC2(NCc3ccccc3[O-])COC2)no1 ZINC000067898227 425914741 /nfs/dbraw/zinc/91/47/41/425914741.db2.gz YYNTXLHCKIKCOD-UHFFFAOYSA-N -1 3 316.401 2.680 50 10 biogenic,in-vitro DFCAHM [O-]c1ccc(F)cc1C1=NN[C@H](c2ccc3c(c2)OCCO3)C1 ZINC000000138818 425538448 /nfs/dbraw/zinc/53/84/48/425538448.db2.gz QPQLOMOZRKPUDY-ZDUSSCGKSA-N -1 3 314.316 2.741 50 10 DFCAHM [O-]c1cc(C2=Nn3c(nnc3-c3ccccc3)SC2)ccc1O ZINC000000526939 425566023 /nfs/dbraw/zinc/56/60/23/425566023.db2.gz UQEFIRXYJBUUHQ-UHFFFAOYSA-N -1 3 324.365 2.714 50 10 DFCAHM CCOC(=O)c1[n-]c2ccc(F)cc2c1/N=N/N1CCOCC1 ZINC000004142412 181078603 /nfs/dbraw/zinc/07/86/03/181078603.db2.gz KVOLWQOJMAHLOX-VHEBQXMUSA-N -1 3 320.324 2.815 50 10 DFCAHM [O-]c1c([C@@H](c2cccnc2)N2CCOCC2)ccc2cccnc21 ZINC000021486944 182275316 /nfs/dbraw/zinc/27/53/16/182275316.db2.gz ZMLUNXUXYYETHS-GOSISDBHSA-N -1 3 321.380 2.757 50 10 DFCAHM COC(=O)C1=C(C)NC(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000000453764 425561961 /nfs/dbraw/zinc/56/19/61/425561961.db2.gz UINHRUNTFVXBIO-ZROIWOOFSA-N -1 3 309.321 2.506 50 10 DFCAHM [O-]c1c([C@@H](c2ccncc2)N2CCOCC2)ccc2cccnc21 ZINC000019791694 425789236 /nfs/dbraw/zinc/78/92/36/425789236.db2.gz CJXASVZSHGHDRG-GOSISDBHSA-N -1 3 321.380 2.757 50 10 DFCAHM O=C1c2cc(Br)ccc2C(=O)c2c(O)ccc([O-])c21 ZINC000005344564 398351670 /nfs/dbraw/zinc/35/16/70/398351670.db2.gz UGUFCHWQQUJRGS-UHFFFAOYSA-N -1 3 319.110 2.636 50 10 DFCAHM O=C1c2ccc(Br)cc2C(=O)c2c(O)ccc([O-])c21 ZINC000005344564 398351674 /nfs/dbraw/zinc/35/16/74/398351674.db2.gz UGUFCHWQQUJRGS-UHFFFAOYSA-N -1 3 319.110 2.636 50 10 DFCAHM CCCC1=NN2C(=NC(=O)/C(=C/c3ccc([O-])cc3)C2=N)S1 ZINC000003863396 181050246 /nfs/dbraw/zinc/05/02/46/181050246.db2.gz KAMIRKAIFSBTDC-SWBPRBDYSA-N -1 3 314.370 2.811 50 10 DFCAHM [O-]c1cc2c(cc1[C@@H](c1ccccc1)N1CCOCC1)OCO2 ZINC000020730685 182244233 /nfs/dbraw/zinc/24/42/33/182244233.db2.gz XENZXHOCRWCNQK-GOSISDBHSA-N -1 3 313.353 2.543 50 10 DFCAHM