smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1ccc(Oc2c[nH]nc2-c2ccc(OC)cc2[O-])cc1 ZINC000004756030 181148753 /nfs/dbraw/zinc/14/87/53/181148753.db2.gz LGVRYTOGUANMTF-UHFFFAOYSA-N -1 3 324.380 4.536 50 0 DJAAHM CCCc1ccc(Oc2c(C)[nH]nc2-c2ccc(O)cc2[O-])cc1 ZINC000004756003 181149215 /nfs/dbraw/zinc/14/92/15/181149215.db2.gz DBBMCLQNGNTUGK-UHFFFAOYSA-N -1 3 324.380 4.541 50 0 DJAAHM CC[C@@H](C)c1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1 ZINC000007053114 331500814 /nfs/dbraw/zinc/50/08/14/331500814.db2.gz GZAVJGFPKCZIMD-CQSZACIVSA-N -1 3 317.454 4.618 50 0 DJAAHM O=C(Nc1ccccc1[O-])c1sc2ccccc2c1Cl ZINC000000146428 563223990 /nfs/dbraw/zinc/22/39/90/563223990.db2.gz DCTNTBIEOCKTIL-UHFFFAOYSA-N -1 3 303.770 4.513 50 0 DJAAHM [O-]c1ccc2ccccc2c1Cc1c(O)ccc2ccccc21 ZINC000001214644 563279319 /nfs/dbraw/zinc/27/93/19/563279319.db2.gz ZPANWZBSGMDWON-UHFFFAOYSA-N -1 3 300.357 4.995 50 0 in-vitro DJAAHM CCc1ccc([N-]S(=O)(=O)c2ccc([C@H](C)CC)cc2)cc1 ZINC000014255682 563399640 /nfs/dbraw/zinc/39/96/40/563399640.db2.gz IEVXVVWBFIKOQW-CQSZACIVSA-N -1 3 317.454 4.563 50 0 DJAAHM CC[C@@H](C)c1ccc(S(=O)(=O)[N-]c2cc(C)cc(C)c2)cc1 ZINC000014255418 563399737 /nfs/dbraw/zinc/39/97/37/563399737.db2.gz GMWVIEXEJABDMC-OAHLLOKOSA-N -1 3 317.454 4.618 50 0 DJAAHM Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[n-]c3=S)c1 ZINC000027986021 563430305 /nfs/dbraw/zinc/43/03/05/563430305.db2.gz BRTRHWKLZDAABR-UHFFFAOYSA-N -1 3 317.417 4.685 50 0 DJAAHM CCCC(=O)Nc1cc(C)c([O-])c(-c2nc3cc(C)ccc3o2)c1 ZINC000004733336 181144484 /nfs/dbraw/zinc/14/44/84/181144484.db2.gz UEOIZPQFHHNJFK-UHFFFAOYSA-N -1 3 324.380 4.556 50 0 DJAAHM Cc1cc(C)c([N-]S(=O)(=O)c2ccc(C(C)C)cc2)c(C)c1 ZINC000005260094 181223673 /nfs/dbraw/zinc/22/36/73/181223673.db2.gz NYMNNXSFYXQVMS-UHFFFAOYSA-N -1 3 317.454 4.536 50 0 DJAAHM [O-]c1cc(O)ccc1-c1cc(-c2ccccc2)c2ccccc2n1 ZINC000015453786 182002859 /nfs/dbraw/zinc/00/28/59/182002859.db2.gz OQJXAEYLHSDUOC-UHFFFAOYSA-N -1 3 313.356 4.980 50 0 DJAAHM CCc1ccccc1Nc1cc(C)nc2ccc(C(=O)[O-])cc21 ZINC000019793901 182150371 /nfs/dbraw/zinc/15/03/71/182150371.db2.gz FAKUITRMPIDVND-UHFFFAOYSA-N -1 3 306.365 4.547 50 0 DJAAHM C[C@@H](Sc1n[n-]c(-c2cccs2)n1)c1ccccc1F ZINC000044029633 183393018 /nfs/dbraw/zinc/39/30/18/183393018.db2.gz IYQQGFCAXMTCDN-SECBINFHSA-N -1 3 305.403 4.526 50 0 DJAAHM Cc1cc(C(=O)CSc2ccc(Cl)cc2)cc(C)c1[O-] ZINC000001397537 563282326 /nfs/dbraw/zinc/28/23/26/563282326.db2.gz XGJHKZZAVJYXLI-UHFFFAOYSA-N -1 3 306.814 4.637 50 0 DJAAHM Cc1ccc(-c2cc(-c3ccc4ccccc4c3[O-])n[nH]2)cc1 ZINC000009046638 563351187 /nfs/dbraw/zinc/35/11/87/563351187.db2.gz PLBNPEHPWBMZKM-UHFFFAOYSA-N -1 3 300.361 4.911 50 0 DJAAHM [O-]c1ccc(CNc2cc(Cl)cc(Cl)c2)c2cccnc12 ZINC000011667589 563563263 /nfs/dbraw/zinc/56/32/63/563563263.db2.gz WJMJXTPQYQXLLZ-UHFFFAOYSA-N -1 3 319.191 4.859 50 0 DJAAHM Cc1ccsc1-c1nc(=O)c2cc(-c3ccccc3)sc2[n-]1 ZINC000012891378 563852821 /nfs/dbraw/zinc/85/28/21/563852821.db2.gz QNPISWNGFMSVKY-UHFFFAOYSA-N -1 3 324.430 4.689 50 0 DJAAHM CCCc1cc(-c2oncc2-c2ccccc2)c([O-])cc1OC ZINC000004025015 181063358 /nfs/dbraw/zinc/06/33/58/181063358.db2.gz GZPJNBWPOWLMHR-UHFFFAOYSA-N -1 3 309.365 4.675 50 0 biogenic DJAAHM [O-]c1ccc(Cl)cc1-c1cc(-c2ccc(Cl)cc2)[nH]n1 ZINC000004473189 181111523 /nfs/dbraw/zinc/11/15/23/181111523.db2.gz NNPMRAUCHSGECM-UHFFFAOYSA-N -1 3 305.164 4.756 50 0 DJAAHM Cc1ccc(Nc2nc(-c3ccc(O)cc3[O-])cs2)cc1C ZINC000006831526 181396185 /nfs/dbraw/zinc/39/61/85/181396185.db2.gz ANNPERAPVAULTE-UHFFFAOYSA-N -1 3 312.394 4.582 50 0 DJAAHM COc1cc(/C=C/c2ccc3ccccc3n2)cc(Cl)c1[O-] ZINC000006832114 181396518 /nfs/dbraw/zinc/39/65/18/181396518.db2.gz DUKBYQQKHVQFIE-SOFGYWHQSA-N -1 3 311.768 4.773 50 0 DJAAHM [O-]c1ccc(O)cc1-c1cc(-c2ccccc2)c2ccccc2n1 ZINC000015453789 182003047 /nfs/dbraw/zinc/00/30/47/182003047.db2.gz IJYHEMJQTPAOMR-UHFFFAOYSA-N -1 3 313.356 4.980 50 0 DJAAHM [O-]c1ccc(CSc2nc3ccccc3s2)c2cccnc12 ZINC000001421027 563283366 /nfs/dbraw/zinc/28/33/66/563283366.db2.gz FVANFLJHBJMTAO-UHFFFAOYSA-N -1 3 324.430 4.842 50 0 DJAAHM COc1ccc(/C=C/c2ccc3cccc([O-])c3n2)cc1Cl ZINC000008036171 563344083 /nfs/dbraw/zinc/34/40/83/563344083.db2.gz FVUKOUDBFBDVSJ-VMPITWQZSA-N -1 3 311.768 4.773 50 0 DJAAHM COc1ccc(-c2cc(-c3ccc4ccccc4c3[O-])n[nH]2)cc1 ZINC000009045123 563351545 /nfs/dbraw/zinc/35/15/45/563351545.db2.gz WINUQYMBXMOIRF-UHFFFAOYSA-N -1 3 316.360 4.611 50 0 DJAAHM CC(C)[C@@H]1SCC(=O)Nc2c1c(=O)[n-]n2C1CCCCCC1 ZINC000079495687 563930581 /nfs/dbraw/zinc/93/05/81/563930581.db2.gz WSFFNGUEOOTGAT-AWEZNQCLSA-N -1 3 323.462 4.516 50 0 DJAAHM O=C(OCc1cccc2ccccc21)c1ccc(Cl)cc1[O-] ZINC000002659345 563940229 /nfs/dbraw/zinc/94/02/29/563940229.db2.gz IYQBCAMZBBLMCT-UHFFFAOYSA-N -1 3 312.752 4.556 50 0 DJAAHM CCCCC(=O)Nc1cc(C)c([O-])c(-c2nc3ccccc3o2)c1 ZINC000009575243 563956970 /nfs/dbraw/zinc/95/69/70/563956970.db2.gz WHIBPOJMULLUEW-UHFFFAOYSA-N -1 3 324.380 4.638 50 0 DJAAHM CC(C)(C)[C@H]1SCC(=O)Nc2c1c(=O)[n-]n2C1CCCCC1 ZINC000079479122 185173264 /nfs/dbraw/zinc/17/32/64/185173264.db2.gz JPRGEDFMRMGLKO-ZDUSSCGKSA-N -1 3 323.462 4.516 50 0 DJAAHM CC(C)(c1nc(-c2ccc(O)cc2[O-])cs1)c1ccccc1 ZINC000095455746 185370071 /nfs/dbraw/zinc/37/00/71/185370071.db2.gz VIRVKVAQIGDQRV-UHFFFAOYSA-N -1 3 311.406 4.547 50 0 DJAAHM CCCCc1nc2sc3c([n-]cnc3=S)c2c2c1CCC2 ZINC000005808092 181285830 /nfs/dbraw/zinc/28/58/30/181285830.db2.gz IFTPVPQREYZRGX-UHFFFAOYSA-N -1 3 315.467 4.733 50 0 DJAAHM CC(C)c1nc2sc3c([n-]cnc3=S)c2c2c1CCCC2 ZINC000005822554 181286753 /nfs/dbraw/zinc/28/67/53/181286753.db2.gz LHKGFCZMTYYXCM-UHFFFAOYSA-N -1 3 315.467 4.904 50 0 DJAAHM C[C@H](Sc1n[n-]c(-c2cccs2)n1)c1ccccc1F ZINC000044029631 183392929 /nfs/dbraw/zinc/39/29/29/183392929.db2.gz IYQQGFCAXMTCDN-VIFPVBQESA-N -1 3 305.403 4.526 50 0 DJAAHM CCOc1cc([O-])c(-c2n[nH]cc2Oc2ccccc2)cc1CC ZINC000000407429 563251838 /nfs/dbraw/zinc/25/18/38/563251838.db2.gz NHSPAHZWCADDML-UHFFFAOYSA-N -1 3 324.380 4.536 50 0 DJAAHM CCCCCCc1cc2c(cc1[O-])oc(=O)c1c2CCCC1 ZINC000001797648 563296558 /nfs/dbraw/zinc/29/65/58/563296558.db2.gz JLNYZLRDYKPQAJ-UHFFFAOYSA-N -1 3 300.398 4.500 50 0 DJAAHM Cc1cc2o/c(=N/[O-])cc(C)c2c2occ(-c3ccccc3)c21 ZINC000013721626 563387483 /nfs/dbraw/zinc/38/74/83/563387483.db2.gz YGAMKEXJGQQBDH-CAPFRKAQSA-N -1 3 305.333 4.753 50 0 DJAAHM Cc1c2ccc(O)cc2oc1C([O-])=Cc1cc2ccccc2o1 ZINC000000518480 563661911 /nfs/dbraw/zinc/66/19/11/563661911.db2.gz RLPWBCKTFSWUKX-UHFFFAOYSA-N -1 3 306.317 4.618 50 0 biogenic DJAAHM CCOc1ccc(-c2oncc2-c2ccc(Cl)cc2)c([O-])c1 ZINC000005428128 181242389 /nfs/dbraw/zinc/24/23/89/181242389.db2.gz NKDCELVENMVKNI-UHFFFAOYSA-N -1 3 315.756 4.766 50 0 DJAAHM CC(C)c1nc2sc3c([n-]cnc3=S)c2c2c1CCC2 ZINC000005822552 181287275 /nfs/dbraw/zinc/28/72/75/181287275.db2.gz QKMABHWGFYVEHK-UHFFFAOYSA-N -1 3 301.440 4.514 50 0 DJAAHM CC(C)c1ccc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)cc1 ZINC000006316338 181329673 /nfs/dbraw/zinc/32/96/73/181329673.db2.gz YAWOXTYNJJFQFB-UHFFFAOYSA-N -1 3 317.454 4.734 50 0 DJAAHM Cc1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)c([O-])c1 ZINC000006454101 181342110 /nfs/dbraw/zinc/34/21/10/181342110.db2.gz ZGZJTGJOTXGXCN-UHFFFAOYSA-N -1 3 319.360 4.745 50 0 DJAAHM CCCc1ccc(Oc2c[nH]nc2-c2ccc(O)c(C)c2[O-])cc1 ZINC000018061827 182091000 /nfs/dbraw/zinc/09/10/00/182091000.db2.gz JONLVTSQFBAJJO-UHFFFAOYSA-N -1 3 324.380 4.541 50 0 DJAAHM [O-]c1ccc2cc(Br)ccc2c1[C@@H]1CCCCO1 ZINC000038537482 183001763 /nfs/dbraw/zinc/00/17/63/183001763.db2.gz BLAOATBDNGAXIK-AWEZNQCLSA-N -1 3 307.187 4.550 50 0 DJAAHM [O-]c1ccc2cc(Br)ccc2c1[C@H]1CCCCO1 ZINC000038537484 183001804 /nfs/dbraw/zinc/00/18/04/183001804.db2.gz BLAOATBDNGAXIK-CQSZACIVSA-N -1 3 307.187 4.550 50 0 DJAAHM CSc1ccccc1[N-]C(=O)c1cc(-c2ccc(C)cc2)on1 ZINC000001062559 563276354 /nfs/dbraw/zinc/27/63/54/563276354.db2.gz MPBYNWKILUZJDG-UHFFFAOYSA-N -1 3 324.405 4.624 50 0 DJAAHM CC[C@@H](C)c1ccc(NC(=O)c2cc3ccccc3o2)c([O-])c1 ZINC000001220603 563279962 /nfs/dbraw/zinc/27/99/62/563279962.db2.gz KKSZQZQEIVJAMT-GFCCVEGCSA-N -1 3 309.365 4.904 50 0 DJAAHM [O-]c1ccccc1-c1cc(C(F)(F)F)nc(-c2ccccc2)n1 ZINC000013130395 563378837 /nfs/dbraw/zinc/37/88/37/563378837.db2.gz PXGAZZSLFJADRL-UHFFFAOYSA-N -1 3 316.282 4.535 50 0 DJAAHM Cc1coc2c1c(C)cc1o/c(=N/[O-])cc(-c3ccccc3)c21 ZINC000013689140 563386407 /nfs/dbraw/zinc/38/64/07/563386407.db2.gz QULBEALWERAJTM-CAPFRKAQSA-N -1 3 305.333 4.753 50 0 DJAAHM CC[C@H](C)c1ccc(S(=O)(=O)[N-]c2cc(C)ccc2C)cc1 ZINC000012605775 563803746 /nfs/dbraw/zinc/80/37/46/563803746.db2.gz PXAPDRYJBOYLCE-AWEZNQCLSA-N -1 3 317.454 4.618 50 0 DJAAHM CCCCOc1ccc(-c2n[nH]cc2Oc2ccccc2)c([O-])c1 ZINC000004755981 181149103 /nfs/dbraw/zinc/14/91/03/181149103.db2.gz GEDNDDWNNGLMKA-UHFFFAOYSA-N -1 3 324.380 4.754 50 0 DJAAHM CCOc1cc(/C=C/c2ccc3cccc([O-])c3n2)ccc1OC ZINC000004755368 181149211 /nfs/dbraw/zinc/14/92/11/181149211.db2.gz FYWUFMHGZBETER-JXMROGBWSA-N -1 3 321.376 4.518 50 0 DJAAHM [O-]c1cccc2ccc(/C=C/c3ccc(OC(F)F)cc3)nc12 ZINC000005127721 181207384 /nfs/dbraw/zinc/20/73/84/181207384.db2.gz GVHSIKGNYTVWQQ-XBXARRHUSA-N -1 3 313.303 4.712 50 0 DJAAHM Cc1c2cc([O-])ccc2oc(=O)c1-c1ccc(Cl)cc1Cl ZINC000000057999 563212152 /nfs/dbraw/zinc/21/21/52/563212152.db2.gz ICNFZTKUIZUUGS-UHFFFAOYSA-N -1 3 321.159 4.781 50 0 DJAAHM COc1ccc(-c2onc(C)c2-c2cc3ccccc3o2)c([O-])c1 ZINC000000408917 563252070 /nfs/dbraw/zinc/25/20/70/563252070.db2.gz YLDIFPHQDXSZJO-UHFFFAOYSA-N -1 3 321.332 4.777 50 0 DJAAHM CCOc1ccc(-c2n[nH]cc2-c2ccc(Cl)cc2)c([O-])c1 ZINC000013126822 563379029 /nfs/dbraw/zinc/37/90/29/563379029.db2.gz SYQLUJFPFXBQCC-UHFFFAOYSA-N -1 3 314.772 4.501 50 0 DJAAHM Cc1cc2o/c(=N/[O-])cc(C)c2c2occ(-c3ccc(F)cc3)c21 ZINC000013727485 563387899 /nfs/dbraw/zinc/38/78/99/563387899.db2.gz QGHQXCZLWIMMEI-LTGZKZEYSA-N -1 3 323.323 4.892 50 0 DJAAHM Cc1cccc([N-]c2nnc(-c3cc4c(s3)CCCC4)o2)c1 ZINC000006912901 563899120 /nfs/dbraw/zinc/89/91/20/563899120.db2.gz JRXDMRBSRIVSQU-UHFFFAOYSA-N -1 3 311.410 4.729 50 0 DJAAHM Cc1ccc(NN=Cc2c([O-])ccc3ccccc32)cc1Cl ZINC000251165994 563910464 /nfs/dbraw/zinc/91/04/64/563910464.db2.gz VDIFEMOKLMDPIL-UHFFFAOYSA-N -1 3 310.784 4.953 50 0 DJAAHM CC(C)(C)[C@@H]1SCC(=O)Nc2c1c(=O)[n-]n2C1CCCCC1 ZINC000079479125 185173444 /nfs/dbraw/zinc/17/34/44/185173444.db2.gz JPRGEDFMRMGLKO-CYBMUJFWSA-N -1 3 323.462 4.516 50 0 DJAAHM [O-]c1ccc(C23CC4CC(CC(C4)C2)C3)cc1Br ZINC000003864760 181051161 /nfs/dbraw/zinc/05/11/61/181051161.db2.gz CGDOSRCXWZXYLT-UHFFFAOYSA-N -1 3 307.231 4.623 50 0 DJAAHM CCOc1cccc(/C=C/c2ccc3cccc([O-])c3n2)c1OC ZINC000003905826 181055855 /nfs/dbraw/zinc/05/58/55/181055855.db2.gz BEWHEVYVOMMARC-ACCUITESSA-N -1 3 321.376 4.518 50 0 DJAAHM c1csc(-c2nc(SCc3cccc4ccccc43)n[n-]2)c1 ZINC000005017283 181190938 /nfs/dbraw/zinc/19/09/38/181190938.db2.gz FMTMCCPMGJDUMW-UHFFFAOYSA-N -1 3 323.446 4.979 50 0 DJAAHM Fc1ccc(-n2cc(-c3ccccc3)c3c2nc[n-]c3=S)cc1 ZINC000005905884 181295055 /nfs/dbraw/zinc/29/50/55/181295055.db2.gz USSFJBLITXZJNJ-UHFFFAOYSA-N -1 3 321.380 4.889 50 0 DJAAHM [O-]c1cccc2ccc(/C=C/c3ccccc3OC(F)F)nc12 ZINC000006337530 181331747 /nfs/dbraw/zinc/33/17/47/181331747.db2.gz BBPUTIHSBAFSCS-CSKARUKUSA-N -1 3 313.303 4.712 50 0 DJAAHM Cc1cc(C)cc(Nc2nc(-c3ccc(O)cc3[O-])cs2)c1 ZINC000006831523 181396351 /nfs/dbraw/zinc/39/63/51/181396351.db2.gz POLMGVQDBBXORL-UHFFFAOYSA-N -1 3 312.394 4.582 50 0 DJAAHM O=C(NC1CCCCCCCCCCC1)c1ccccc1[O-] ZINC000016449322 182045137 /nfs/dbraw/zinc/04/51/37/182045137.db2.gz JWHCZCGHYABHCM-UHFFFAOYSA-N -1 3 303.446 4.795 50 0 DJAAHM C[C@H](Sc1n[n-]c(-c2cccs2)n1)c1ccc(F)cc1F ZINC000059927700 184142387 /nfs/dbraw/zinc/14/23/87/184142387.db2.gz KQLAODHOFCWCKD-QMMMGPOBSA-N -1 3 323.393 4.665 50 0 DJAAHM CCCCCCOc1ccc(C(=O)Nc2ccccc2[O-])cc1 ZINC000009592164 563353691 /nfs/dbraw/zinc/35/36/91/563353691.db2.gz JHBMBOCPKQMPOW-UHFFFAOYSA-N -1 3 313.397 4.604 50 0 DJAAHM [O-]/N=c1/oc2cc3occ(-c4ccccc4)c3cc2c2c1CCC2 ZINC000013727773 563388173 /nfs/dbraw/zinc/38/81/73/563388173.db2.gz ORUDIJFCINWMFK-QZQOTICOSA-N -1 3 317.344 4.625 50 0 DJAAHM CC[C@H](C)c1ccc(S(=O)(=O)[N-]c2cc(C)cc(C)c2)cc1 ZINC000014255421 563399630 /nfs/dbraw/zinc/39/96/30/563399630.db2.gz GMWVIEXEJABDMC-HNNXBMFYSA-N -1 3 317.454 4.618 50 0 DJAAHM CC[C@H](C)c1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1 ZINC000007053117 563901797 /nfs/dbraw/zinc/90/17/97/563901797.db2.gz GZAVJGFPKCZIMD-AWEZNQCLSA-N -1 3 317.454 4.618 50 0 DJAAHM CCOc1cc([O-])c(-c2n[nH]c(C)c2-c2ccccc2)cc1CC ZINC000001003583 563915591 /nfs/dbraw/zinc/91/55/91/563915591.db2.gz ZCLUSVCYQLNEHK-UHFFFAOYSA-N -1 3 322.408 4.719 50 0 DJAAHM [O-]c1cc(O)ccc1-c1csc(-c2cccc(Cl)c2)n1 ZINC000025666920 568412839 /nfs/dbraw/zinc/41/28/39/568412839.db2.gz YNDBJEUDDMADLB-UHFFFAOYSA-N -1 3 303.770 4.542 50 0 DJAAHM [O-]c1ccc(CNc2ccc(Cl)c(Cl)c2)c2cccnc12 ZINC000015083999 563406993 /nfs/dbraw/zinc/40/69/93/563406993.db2.gz UYKUXCZOSGIMRB-UHFFFAOYSA-N -1 3 319.191 4.859 50 0 DJAAHM C[C@@H](Sc1n[n-]c(-c2cccs2)n1)c1ccc(F)cc1 ZINC000008279304 563947540 /nfs/dbraw/zinc/94/75/40/563947540.db2.gz UGUQHXWPLPAQIS-SECBINFHSA-N -1 3 305.403 4.526 50 0 DJAAHM C[C@H](Sc1n[n-]c(-c2cccs2)n1)c1ccc(F)cc1 ZINC000008279300 563947580 /nfs/dbraw/zinc/94/75/80/563947580.db2.gz UGUQHXWPLPAQIS-VIFPVBQESA-N -1 3 305.403 4.526 50 0 DJAAHM CCC[C@H]([N-]c1nc(-c2ccccc2F)no1)c1cccs1 ZINC000009726791 563957440 /nfs/dbraw/zinc/95/74/40/563957440.db2.gz DNJXUZGZGZOSQO-ZDUSSCGKSA-N -1 3 317.389 4.891 50 0 DJAAHM CCCCCOc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000005554596 181256403 /nfs/dbraw/zinc/25/64/03/181256403.db2.gz QLOOMVWBCLMSJG-UHFFFAOYSA-N -1 3 324.376 4.735 50 0 biogenic DJAAHM S=c1[n-]nc(-c2ccc(-c3cc(Cl)ccc3Cl)o2)o1 ZINC000005996074 181304309 /nfs/dbraw/zinc/30/43/09/181304309.db2.gz RTRYBYBNBRGRPC-UHFFFAOYSA-N -1 3 313.165 4.592 50 0 DJAAHM CCOc1cccc(-c2nc3cc(C(C)(C)C)ccc3o2)c1[O-] ZINC000022645974 182330005 /nfs/dbraw/zinc/33/00/05/182330005.db2.gz MMPMSJLETZTUMT-UHFFFAOYSA-N -1 3 311.381 4.897 50 0 DJAAHM CC[C@@H](C)c1ccc(S(=O)(=O)[N-]c2cccc(C)c2C)cc1 ZINC000007053051 331500834 /nfs/dbraw/zinc/50/08/34/331500834.db2.gz ARPXVXPYHVDXMB-CYBMUJFWSA-N -1 3 317.454 4.618 50 0 DJAAHM Cc1ccc2oc(-c3ccc(Cl)c(Cl)c3)c([O-])c(=O)c2c1 ZINC000000115261 563570783 /nfs/dbraw/zinc/57/07/83/563570783.db2.gz KDODAYOITDMPAK-UHFFFAOYSA-N -1 3 321.159 4.781 50 0 DJAAHM CC[C@@H](C)c1ccc(S(=O)(=O)[N-]c2cc(C)ccc2C)cc1 ZINC000012605774 563803639 /nfs/dbraw/zinc/80/36/39/563803639.db2.gz PXAPDRYJBOYLCE-CQSZACIVSA-N -1 3 317.454 4.618 50 0 DJAAHM COc1ccc(Cl)cc1/C=C/c1ccc2cccc([O-])c2n1 ZINC000004123970 181076808 /nfs/dbraw/zinc/07/68/08/181076808.db2.gz OGXGWRAUJVUGMZ-RMKNXTFCSA-N -1 3 311.768 4.773 50 0 DJAAHM CCOc1ccc(/C=C/c2ccc3cccc([O-])c3n2)cc1OC ZINC000004140898 181078774 /nfs/dbraw/zinc/07/87/74/181078774.db2.gz VSWUZIHUMLWLJX-JXMROGBWSA-N -1 3 321.376 4.518 50 0 DJAAHM CCOc1cc(C)c(-c2n[nH]c(C)c2Oc2ccccc2)c([O-])c1 ZINC000004756104 181149224 /nfs/dbraw/zinc/14/92/24/181149224.db2.gz QUCMTGOJYJZULI-UHFFFAOYSA-N -1 3 324.380 4.590 50 0 DJAAHM CCOc1cc(-c2nc3ccccc3s2)c(Cl)cc1[O-] ZINC000005027758 181192750 /nfs/dbraw/zinc/19/27/50/181192750.db2.gz RDAZJGHWLLEYGQ-UHFFFAOYSA-N -1 3 305.786 4.721 50 0 DJAAHM Cc1cc(Nc2cccc(Cl)c2)c2cc(C(=O)[O-])ccc2n1 ZINC000019795568 182150750 /nfs/dbraw/zinc/15/07/50/182150750.db2.gz PGMPCMNQGYDBKY-UHFFFAOYSA-N -1 3 312.756 4.638 50 0 DJAAHM Cc1ccc(Nc2cc(C)nc3ccc(C(=O)[O-])cc32)c(C)c1 ZINC000019795570 182150765 /nfs/dbraw/zinc/15/07/65/182150765.db2.gz KJIPKTUCBXSIAH-UHFFFAOYSA-N -1 3 306.365 4.602 50 0 DJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(C(C)C)cc2)c(C)c1 ZINC000000442491 563254486 /nfs/dbraw/zinc/25/44/86/563254486.db2.gz SRIDRFSNVJNWDN-UHFFFAOYSA-N -1 3 317.454 4.536 50 0 DJAAHM O=C(Nc1cc(Cl)ccc1[O-])c1ccc(-c2ccccc2)cc1 ZINC000000462885 563258955 /nfs/dbraw/zinc/25/89/55/563258955.db2.gz RJUOXPYTGUREKW-UHFFFAOYSA-N -1 3 323.779 4.965 50 0 DJAAHM O=C(Nc1cc(Cl)ccc1[O-])c1cc(Cl)ccc1Cl ZINC000000471659 563260642 /nfs/dbraw/zinc/26/06/42/563260642.db2.gz KQMQAFCPYKYZHX-UHFFFAOYSA-N -1 3 316.571 4.605 50 0 DJAAHM CSc1ccccc1[N-]C(=O)c1c(C)onc1-c1ccccc1 ZINC000001054439 563275942 /nfs/dbraw/zinc/27/59/42/563275942.db2.gz GOIIZBSZJRBSOT-UHFFFAOYSA-N -1 3 324.405 4.624 50 0 DJAAHM CC[C@H](C)c1ccc(S(=O)(=O)[N-]c2cccc(C)c2C)cc1 ZINC000007053052 563901857 /nfs/dbraw/zinc/90/18/57/563901857.db2.gz ARPXVXPYHVDXMB-ZDUSSCGKSA-N -1 3 317.454 4.618 50 0 DJAAHM CC[C@H](C)c1ccc(NC(=O)c2cc3ccccc3o2)c([O-])c1 ZINC000001220604 563280272 /nfs/dbraw/zinc/28/02/72/563280272.db2.gz KKSZQZQEIVJAMT-LBPRGKRZSA-N -1 3 309.365 4.904 50 0 DJAAHM [O-]c1ccc(Cl)cc1-c1cc(-c2ccccc2Cl)[nH]n1 ZINC000013130770 563378976 /nfs/dbraw/zinc/37/89/76/563378976.db2.gz ZMXHUXDIJUDGPM-UHFFFAOYSA-N -1 3 305.164 4.756 50 0 aggregator DJAAHM Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c([O-])c1 ZINC000007045170 563901440 /nfs/dbraw/zinc/90/14/40/563901440.db2.gz ZLOWZWZKHOZCLC-UHFFFAOYSA-N -1 3 303.361 4.620 50 0 DJAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)cc1Cl ZINC000006315915 181329189 /nfs/dbraw/zinc/32/91/89/181329189.db2.gz JYBJDEDHNYYATJ-UHFFFAOYSA-N -1 3 323.845 4.573 50 0 DJAAHM Cc1coc2cc3o/c(=N/[O-])c(Cc4ccccc4)c(C)c3cc12 ZINC000009531566 181628631 /nfs/dbraw/zinc/62/86/31/181628631.db2.gz MWUZHGPYLIRJCB-QZQOTICOSA-N -1 3 319.360 4.677 50 0 DJAAHM Cc1oc2c(cc([O-])c3ccccc23)c1C(=O)c1ccccc1 ZINC000000497759 563263429 /nfs/dbraw/zinc/26/34/29/563263429.db2.gz FKSGIKYPBOTVGL-UHFFFAOYSA-N -1 3 302.329 4.831 50 0 DJAAHM O=c1[n-]c(-c2ccc(-c3cccc(Cl)c3)o2)nc2ccccc12 ZINC000000621344 563271271 /nfs/dbraw/zinc/27/12/71/563271271.db2.gz HNUSJPTYXPMREL-UHFFFAOYSA-N -1 3 322.751 4.504 50 0 DJAAHM O=C(Nc1cc(Cl)ccc1[O-])c1ccc(Cl)cc1Cl ZINC000002883575 563316895 /nfs/dbraw/zinc/31/68/95/563316895.db2.gz IPRFTVIVGAXAAD-UHFFFAOYSA-N -1 3 316.571 4.605 50 0 DJAAHM Cc1ccc([O-])c(C2=Nc3ccccc3N=C(c3ccco3)C2)c1 ZINC000013126329 563377971 /nfs/dbraw/zinc/37/79/71/563377971.db2.gz KCFAAGAGYIRJOJ-UHFFFAOYSA-N -1 3 316.360 4.939 50 0 DJAAHM Cc1oc2cc3o/c(=N/[O-])cc(-c4ccccc4)c3cc2c1C ZINC000013721088 563387550 /nfs/dbraw/zinc/38/75/50/563387550.db2.gz KCGBUVQINCNMGC-FMQUCBEESA-N -1 3 305.333 4.753 50 0 DJAAHM CCc1ccc([N-]S(=O)(=O)c2ccc([C@@H](C)CC)cc2)cc1 ZINC000014255684 563399713 /nfs/dbraw/zinc/39/97/13/563399713.db2.gz IEVXVVWBFIKOQW-AWEZNQCLSA-N -1 3 317.454 4.563 50 0 DJAAHM Cc1cc(C)c2nc(C)cc(Nc3ccc(C(=O)[O-])cc3)c2c1 ZINC000032505840 563442803 /nfs/dbraw/zinc/44/28/03/563442803.db2.gz QQTMTDCOBXJRTP-UHFFFAOYSA-N -1 3 306.365 4.602 50 0 DJAAHM [O-]c1ccc(CNc2ccccc2C(F)(F)F)c2cccnc12 ZINC000000809954 563718397 /nfs/dbraw/zinc/71/83/97/563718397.db2.gz ULCSYECIFXKRHF-UHFFFAOYSA-N -1 3 318.298 4.571 50 0 DJAAHM Cc1[nH]nc(-c2ccc(OC(C)C)cc2[O-])c1-c1ccccc1 ZINC000000239717 563844125 /nfs/dbraw/zinc/84/41/25/563844125.db2.gz CJBPDNLLGNSTFE-UHFFFAOYSA-N -1 3 308.381 4.545 50 0 DJAAHM CC(C)[C@H]1SCC(=O)Nc2c1c(=O)[n-]n2C1CCCCCC1 ZINC000079495685 563930562 /nfs/dbraw/zinc/93/05/62/563930562.db2.gz WSFFNGUEOOTGAT-CQSZACIVSA-N -1 3 323.462 4.516 50 0 DJAAHM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000006316083 181329571 /nfs/dbraw/zinc/32/95/71/181329571.db2.gz IANNLQZGDPHTPV-UHFFFAOYSA-N -1 3 323.845 4.573 50 0 DJAAHM Cc1c([O-])ccc2c(CNc3ccc(C(C)C)cc3)cc(=O)oc12 ZINC000007225178 181447970 /nfs/dbraw/zinc/44/79/70/181447970.db2.gz BMIAJFKQTWTOTD-UHFFFAOYSA-N -1 3 323.392 4.543 50 0 DJAAHM O=C(Nc1ccccc1[O-])c1ccc(-c2ccc(F)cc2)s1 ZINC000022024246 182304509 /nfs/dbraw/zinc/30/45/09/182304509.db2.gz BNKBNHLBLBYUTC-UHFFFAOYSA-N -1 3 313.353 4.512 50 0 DJAAHM Cc1cccc2sc(C(=O)Nc3ccccc3[O-])c(Cl)c21 ZINC000024926517 182395356 /nfs/dbraw/zinc/39/53/56/182395356.db2.gz GYKDPPOHMXTNSL-UHFFFAOYSA-N -1 3 317.797 4.821 50 0 DJAAHM CCOc1ccc(-c2n[nH]c(C)c2Oc2ccccc2)c([O-])c1C ZINC000000239564 563232739 /nfs/dbraw/zinc/23/27/39/563232739.db2.gz ZFZQKKVBUANICW-UHFFFAOYSA-N -1 3 324.380 4.590 50 0 DJAAHM Cc1ccc(C(=O)c2coc3c2cc([O-])c2ccccc32)cc1 ZINC000000285571 563235882 /nfs/dbraw/zinc/23/58/82/563235882.db2.gz ZIUJYWBTVKNCAJ-UHFFFAOYSA-N -1 3 302.329 4.831 50 0 DJAAHM [O-]c1ccc(CNc2cccc(C(F)(F)F)c2)c2cccnc12 ZINC000000809938 563271958 /nfs/dbraw/zinc/27/19/58/563271958.db2.gz HWNPIGIJVNLLIF-UHFFFAOYSA-N -1 3 318.298 4.571 50 0 DJAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2cccc(C(C)C)c2)c(C)c1 ZINC000033048517 563477130 /nfs/dbraw/zinc/47/71/30/563477130.db2.gz APGSCLWHRLGFER-UHFFFAOYSA-N -1 3 317.454 4.536 50 0 DJAAHM Cc1ccc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c([O-])c1 ZINC000004666378 181134081 /nfs/dbraw/zinc/13/40/81/181134081.db2.gz QILNOOMXJMRWDX-HNNXBMFYSA-N -1 3 311.425 4.641 50 0 DJAAHM Cc1[nH]nc(-c2ccc(OC(C)C)cc2[O-])c1Oc1ccccc1 ZINC000004755597 181148921 /nfs/dbraw/zinc/14/89/21/181148921.db2.gz PUCHOSYCPMJNBS-UHFFFAOYSA-N -1 3 324.380 4.670 50 0 DJAAHM COc1ccc(-c2onc(C)c2-c2ccc(Cl)cc2)c([O-])c1 ZINC000005451863 181244686 /nfs/dbraw/zinc/24/46/86/181244686.db2.gz HUWNIJFKGNTTHG-UHFFFAOYSA-N -1 3 315.756 4.685 50 0 DJAAHM Cc1ccc(C)c(Nc2nc(-c3ccc(O)cc3[O-])cs2)c1 ZINC000013141348 181832511 /nfs/dbraw/zinc/83/25/11/181832511.db2.gz NNRHCKFHLVJVKI-UHFFFAOYSA-N -1 3 312.394 4.582 50 0 DJAAHM [O-]c1cc(O)ccc1-c1csc(Nc2ccccc2Cl)n1 ZINC000024936686 182395193 /nfs/dbraw/zinc/39/51/93/182395193.db2.gz XCBMRYCLJDDFLU-UHFFFAOYSA-N -1 3 318.785 4.618 50 0 DJAAHM COc1ccc(C(=O)c2coc3c2cc([O-])c2ccccc32)cc1 ZINC000000190308 563229141 /nfs/dbraw/zinc/22/91/41/563229141.db2.gz OWAXASMDNYQJKK-UHFFFAOYSA-N -1 3 318.328 4.531 50 0 DJAAHM Cn1c2ccc(-c3ccccc3)c([O-])c2nc1-c1ccccc1 ZINC000001298018 563280908 /nfs/dbraw/zinc/28/09/08/563280908.db2.gz ZPMYHKHUAWDYJC-UHFFFAOYSA-N -1 3 300.361 4.613 50 0 DJAAHM Cc1cc(C)c2nc(C)cc(Nc3cccc(C(=O)[O-])c3)c2c1 ZINC000032505843 563442829 /nfs/dbraw/zinc/44/28/29/563442829.db2.gz TXQDEHKTCPJIIQ-UHFFFAOYSA-N -1 3 306.365 4.602 50 0 DJAAHM [O-]c1ccccc1C1=Nc2ccccc2N=C(C(F)(F)F)C1 ZINC000000061016 563516150 /nfs/dbraw/zinc/51/61/50/563516150.db2.gz QXJRPHTUYGCLAZ-UHFFFAOYSA-N -1 3 304.271 4.552 50 0 DJAAHM Cc1nnc([N-]c2cc(OC(C)C)c(Cl)cc2Cl)s1 ZINC000001397923 563817996 /nfs/dbraw/zinc/81/79/96/563817996.db2.gz VIXNLUYUQBYWRC-UHFFFAOYSA-N -1 3 318.229 4.684 50 0 DJAAHM CCc1cc(-c2onc(C)c2-c2ccccc2)c([O-])cc1OC ZINC000000407288 563886913 /nfs/dbraw/zinc/88/69/13/563886913.db2.gz GEHDMJSLHWEEGE-UHFFFAOYSA-N -1 3 309.365 4.594 50 0 biogenic DJAAHM Cc1ccc(NC(=O)CCc2ccc(-c3ccccc3)o2)c([O-])c1 ZINC000008378735 563948216 /nfs/dbraw/zinc/94/82/16/563948216.db2.gz YDGTUBHCGIZXBV-UHFFFAOYSA-N -1 3 321.376 4.532 50 0 DJAAHM COc1cc(/C=C\c2ccc3ccccc3n2)cc(Cl)c1[O-] ZINC000096766155 185386670 /nfs/dbraw/zinc/38/66/70/185386670.db2.gz DUKBYQQKHVQFIE-VURMDHGXSA-N -1 3 311.768 4.773 50 0 DJAAHM CC(=O)Nc1cc(C)c([O-])c(-c2nc3cc(C(C)C)ccc3o2)c1 ZINC000004988532 181185954 /nfs/dbraw/zinc/18/59/54/181185954.db2.gz MRALPDSMUCLCKJ-UHFFFAOYSA-N -1 3 324.380 4.591 50 0 DJAAHM CCC[C@@H]([N-]c1nc(-c2ccccc2F)no1)c1cccs1 ZINC000009726794 181638108 /nfs/dbraw/zinc/63/81/08/181638108.db2.gz DNJXUZGZGZOSQO-CYBMUJFWSA-N -1 3 317.389 4.891 50 0 DJAAHM FC(F)(F)c1ccc2c(c1)C(c1ccccc1)=NCC(=S)[N-]2 ZINC000039347086 183017137 /nfs/dbraw/zinc/01/71/37/183017137.db2.gz GKRGEAUFXFXNDI-UHFFFAOYSA-N -1 3 320.339 4.516 50 0 DJAAHM C[C@@H](Sc1n[n-]c(-c2cccs2)n1)c1ccc(F)cc1F ZINC000059927703 184142547 /nfs/dbraw/zinc/14/25/47/184142547.db2.gz KQLAODHOFCWCKD-MRVPVSSYSA-N -1 3 323.393 4.665 50 0 DJAAHM CCCCc1cc(C(=O)Cc2cc3ccccc3o2)c(O)cc1[O-] ZINC000001799844 563887425 /nfs/dbraw/zinc/88/74/25/563887425.db2.gz NITBHGQOAGFKPB-UHFFFAOYSA-N -1 3 324.376 4.612 50 0 biogenic DJAAHM CC(C)Oc1ccc(/C=C/c2ccc3cccc([O-])c3n2)cc1 ZINC000004123984 181076793 /nfs/dbraw/zinc/07/67/93/181076793.db2.gz RRVCLPVAZSCUMH-UXBLZVDNSA-N -1 3 305.377 4.898 50 0 DJAAHM CCOc1c(/C=C/c2ccc3cccc([O-])c3n2)cccc1OC ZINC000004414021 181108391 /nfs/dbraw/zinc/10/83/91/181108391.db2.gz DNPDIGNZZRTVGW-ACCUITESSA-N -1 3 321.376 4.518 50 0 DJAAHM Cc1ccc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c([O-])c1 ZINC000004666379 181134004 /nfs/dbraw/zinc/13/40/04/181134004.db2.gz QILNOOMXJMRWDX-OAHLLOKOSA-N -1 3 311.425 4.641 50 0 DJAAHM CCCc1nc2sc3c([n-]cnc3=S)c2c2c1CCCC2 ZINC000005822853 181286915 /nfs/dbraw/zinc/28/69/15/181286915.db2.gz XTLDKDBOQRDKAA-UHFFFAOYSA-N -1 3 315.467 4.733 50 0 DJAAHM Fc1cccc(-n2cc(-c3ccccc3)c3c2nc[n-]c3=S)c1 ZINC000005905890 181295242 /nfs/dbraw/zinc/29/52/42/181295242.db2.gz PCRMKICQPYZPNC-UHFFFAOYSA-N -1 3 321.380 4.889 50 0 DJAAHM CSc1ccccc1[N-]C(=O)c1cc(F)c(F)cc1Cl ZINC000006638603 181363834 /nfs/dbraw/zinc/36/38/34/181363834.db2.gz KVSTYFRTGZZZBN-UHFFFAOYSA-N -1 3 313.756 4.592 50 0 DJAAHM Fc1ccccc1[N-]c1nnc(SCc2ccccc2)s1 ZINC000006650308 181365364 /nfs/dbraw/zinc/36/53/64/181365364.db2.gz RGLLWYDZPGOZIP-UHFFFAOYSA-N -1 3 317.414 4.713 50 0 DJAAHM O=c1c2sc(=S)n(-c3ccccc3)c2[n-]c2ccccc21 ZINC000016523965 182048356 /nfs/dbraw/zinc/04/83/56/182048356.db2.gz BTBKVYLBZVHLIL-UHFFFAOYSA-N -1 3 310.403 4.675 50 0 DJAAHM S=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2[N-]1 ZINC000008829003 563350711 /nfs/dbraw/zinc/35/07/11/563350711.db2.gz KFUPVMCNARYHKM-UHFFFAOYSA-N -1 3 321.232 4.584 50 0 in-vitro DJAAHM CCCOc1ccc(/C=C/c2ccc3cccc([O-])c3n2)cc1 ZINC000004151542 563326285 /nfs/dbraw/zinc/32/62/85/563326285.db2.gz YNOGRADPOGWIOU-UXBLZVDNSA-N -1 3 305.377 4.900 50 0 DJAAHM CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)ccc2[O-])cc1 ZINC000000365155 563590713 /nfs/dbraw/zinc/59/07/13/563590713.db2.gz GWAKUXDHTZLAHZ-UHFFFAOYSA-N -1 3 303.789 4.595 50 0 DJAAHM O=C(Nc1c(Cl)cc(Cl)cc1Cl)c1ccc([O-])cc1 ZINC000000145882 563740692 /nfs/dbraw/zinc/74/06/92/563740692.db2.gz YYFJWZBZNZLINX-UHFFFAOYSA-N -1 3 316.571 4.605 50 0 DJAAHM Cc1[nH]nc(-c2ccc(O)cc2[O-])c1Oc1ccc(C(C)C)cc1 ZINC000007735921 563918584 /nfs/dbraw/zinc/91/85/84/563918584.db2.gz PDOHDLBSSGDWET-UHFFFAOYSA-N -1 3 324.380 4.712 50 0 DJAAHM