smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1ccc(NC(=S)Oc2cccc(C(=O)Nc3ccccc3Cl)c2)cc1 ZINC000001435563 557262928 /nfs/dbraw/zinc/26/29/28/557262928.db2.gz LFYCSVYBOFVNKN-UHFFFAOYSA-N 0 2 424.909 5.571 40 0 HKABLN Cc1ccc(NC(=S)SCc2ccc(Cl)c(Cl)c2)cc1Br ZINC000001565569 557272627 /nfs/dbraw/zinc/27/26/27/557272627.db2.gz GFYYFTNQCZDNLC-UHFFFAOYSA-N 0 2 421.212 6.695 40 0 HKABLN S=C(Nc1ccc(Br)c(Cl)c1)SCc1ccc2c(c1)OCO2 ZINC000001565575 557272532 /nfs/dbraw/zinc/27/25/32/557272532.db2.gz NCODCWOEOQRRSE-UHFFFAOYSA-N 0 2 416.749 5.461 40 0 HKABLN S=C(Nc1ccc(I)cc1)SCc1ccc(Cl)cc1 ZINC000001565600 557272657 /nfs/dbraw/zinc/27/26/57/557272657.db2.gz PIXZZGWCRXGBLC-UHFFFAOYSA-N 0 2 419.740 5.575 40 0 HKABLN Oc1c(Br)cc(-c2ccc(Br)cc2)cc1Br ZINC000001621370 557276576 /nfs/dbraw/zinc/27/65/76/557276576.db2.gz CHRLNCWLRQNNGV-UHFFFAOYSA-N 0 2 406.899 5.347 40 0 HKABLN CC(=O)c1cc(Cc2cc(C)cc(C)c2O)c(O)c(Cc2cc(C)cc(C)c2O)c1 ZINC000001680973 569143954 /nfs/dbraw/zinc/14/39/54/569143954.db2.gz ZFZNNDXKRWRNNY-UHFFFAOYSA-N 0 2 404.506 5.421 40 0 HKABLN Oc1c(Cl)cc(C2(c3cc(Cl)c(O)c(Cl)c3)CCCCC2)cc1Cl ZINC000001706977 557281982 /nfs/dbraw/zinc/28/19/82/557281982.db2.gz ANLICCDGDIUHJE-UHFFFAOYSA-N 0 2 406.136 6.962 40 0 HKABLN Cc1nc(Nc2ncc3c(n2)C[C@@H](c2ccc(Cl)cc2)CC3=O)nc2ccccc12 ZINC000002436020 557347295 /nfs/dbraw/zinc/34/72/95/557347295.db2.gz UZFUHRPOPIUGMM-OAHLLOKOSA-N 0 2 415.884 5.038 40 0 HKABLN Cc1nc(Nc2ncc3c(n2)C[C@H](c2ccc(Cl)cc2)CC3=O)nc2ccccc12 ZINC000002436021 557347359 /nfs/dbraw/zinc/34/73/59/557347359.db2.gz UZFUHRPOPIUGMM-HNNXBMFYSA-N 0 2 415.884 5.038 40 0 HKABLN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(C)ccc2C)cc1 ZINC000003075038 568853904 /nfs/dbraw/zinc/85/39/04/568853904.db2.gz HSYRXHVKROILHZ-UHFFFAOYSA-N 0 2 418.522 5.099 40 0 HKABLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc2ccccc2c1 ZINC000003077351 557445054 /nfs/dbraw/zinc/44/50/54/557445054.db2.gz NDGPADKYMPMGSX-UHFFFAOYSA-N 0 2 421.088 5.323 40 0 HKABLN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C(C(=O)c1ccccc1)=C(O)c1ccccc1 ZINC000003846294 557500387 /nfs/dbraw/zinc/50/03/87/557500387.db2.gz MEJYXHVXOXPRNY-STZQEDGTSA-N 0 2 406.522 5.372 40 0 HKABLN CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C(C(=O)c1ccccc1)=C(O)c1ccccc1 ZINC000003846295 557500397 /nfs/dbraw/zinc/50/03/97/557500397.db2.gz MEJYXHVXOXPRNY-VLCRHTCISA-N 0 2 406.522 5.372 40 0 HKABLN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(C(=O)c1ccccc1)=C(O)c1ccccc1 ZINC000003846296 557500319 /nfs/dbraw/zinc/50/03/19/557500319.db2.gz MEJYXHVXOXPRNY-BVYCBKJFSA-N 0 2 406.522 5.372 40 0 HKABLN CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C(C(=O)c1ccccc1)=C(O)c1ccccc1 ZINC000003846297 557500354 /nfs/dbraw/zinc/50/03/54/557500354.db2.gz MEJYXHVXOXPRNY-YUXAGFNASA-N 0 2 406.522 5.372 40 0 HKABLN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCCC2=CCCCC2)cc1 ZINC000005012079 557625312 /nfs/dbraw/zinc/62/53/12/557625312.db2.gz XDTQUYTWJCSFHK-UHFFFAOYSA-N 0 2 422.554 5.041 40 0 HKABLN CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4O)coc13)C=CC(C)(C)O2 ZINC000005158973 291286367 /nfs/dbraw/zinc/28/63/67/291286367.db2.gz IEKQCBVQJGWJRO-UHFFFAOYSA-N 0 2 420.461 5.270 40 0 biogenic,in-vitro HKABLN O=C(O)O[C@]1(CC2c3ccccc3-c3ccccc32)C(F)=C(F)C(F)=C(F)[C@H]1F ZINC000005225930 557640609 /nfs/dbraw/zinc/64/06/09/557640609.db2.gz YQCQZAIPKWXXJX-NQIIRXRSSA-N 0 2 408.322 6.275 40 0 HKABLN O=C(O)O[C@@]1(CC2c3ccccc3-c3ccccc32)C(F)=C(F)C(F)=C(F)[C@H]1F ZINC000005225934 557640669 /nfs/dbraw/zinc/64/06/69/557640669.db2.gz YQCQZAIPKWXXJX-WIYYLYMNSA-N 0 2 408.322 6.275 40 0 HKABLN O=C(O)O[C@]1(CC2c3ccccc3-c3ccccc32)C(F)=C(F)C(F)=C(F)[C@@H]1F ZINC000005225939 557640632 /nfs/dbraw/zinc/64/06/32/557640632.db2.gz YQCQZAIPKWXXJX-RXVVDRJESA-N 0 2 408.322 6.275 40 0 HKABLN O=C(O)O[C@@]1(CC2c3ccccc3-c3ccccc32)C(F)=C(F)C(F)=C(F)[C@@H]1F ZINC000005225943 557640654 /nfs/dbraw/zinc/64/06/54/557640654.db2.gz YQCQZAIPKWXXJX-GHTZIAJQSA-N 0 2 408.322 6.275 40 0 HKABLN CC(/C=C/[C@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O ZINC000005431517 557653388 /nfs/dbraw/zinc/65/33/88/557653388.db2.gz SETVRSKZJJWOPA-DLCMNRSOSA-N 0 2 404.934 5.559 40 0 HKABLN CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O ZINC000005431520 291283405 /nfs/dbraw/zinc/28/34/05/291283405.db2.gz SETVRSKZJJWOPA-FLDGXQSCSA-N 0 2 404.934 5.559 40 0 biogenic,in-vitro HKABLN CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3O)c(O)c-2c1=O ZINC000005854394 291285942 /nfs/dbraw/zinc/28/59/42/291285942.db2.gz VYELCIXMHUBNAL-UHFFFAOYSA-N 0 2 422.477 5.300 40 0 biogenic,in-vitro HKABLN CC(C)=CCc1c(O)c2c(O)c(-c3ccc(O)cc3O)coc-2c(CC=C(C)C)c1=O ZINC000005854394 291285943 /nfs/dbraw/zinc/28/59/43/291285943.db2.gz VYELCIXMHUBNAL-UHFFFAOYSA-N 0 2 422.477 5.300 40 0 biogenic,in-vitro HKABLN CCCCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)c1 ZINC000005978441 557683437 /nfs/dbraw/zinc/68/34/37/557683437.db2.gz CPFPKUIPEGPKJZ-UHFFFAOYSA-N 0 2 413.326 5.005 40 0 HKABLN CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1 ZINC000005984500 557683490 /nfs/dbraw/zinc/68/34/90/557683490.db2.gz CDPSVYRGHSGEJT-SNVBAGLBSA-N 0 2 413.326 5.003 40 0 HKABLN CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)c1 ZINC000005984508 557683496 /nfs/dbraw/zinc/68/34/96/557683496.db2.gz WLDCLTZKZUCTQO-SNVBAGLBSA-N 0 2 413.326 5.003 40 0 HKABLN CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1 ZINC000005984773 557683512 /nfs/dbraw/zinc/68/35/12/557683512.db2.gz CDPSVYRGHSGEJT-JTQLQIEISA-N 0 2 413.326 5.003 40 0 HKABLN CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)c1 ZINC000005984777 557683510 /nfs/dbraw/zinc/68/35/10/557683510.db2.gz WLDCLTZKZUCTQO-JTQLQIEISA-N 0 2 413.326 5.003 40 0 HKABLN CC(/C=C/[C@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O ZINC000006068715 569027266 /nfs/dbraw/zinc/02/72/66/569027266.db2.gz SETVRSKZJJWOPA-BKNYIUHYSA-N 0 2 404.934 5.559 40 0 HKABLN O=S(=O)(Nc1ccccc1Sc1ccccc1)c1cc(Cl)ccc1Cl ZINC000006362301 560741377 /nfs/dbraw/zinc/74/13/77/560741377.db2.gz DEAUELWYPMCGTP-UHFFFAOYSA-N 0 2 410.347 5.945 40 0 HKABLN Fc1ccc(CSC(=S)Nc2ccc(I)cc2)cc1 ZINC000006512359 557706225 /nfs/dbraw/zinc/70/62/25/557706225.db2.gz MWRWCAYPEMMNMV-UHFFFAOYSA-N 0 2 403.285 5.061 40 0 HKABLN FC(F)(F)c1cc(NC(=S)SCc2ccc3c(c2)OCO3)ccc1Cl ZINC000006513384 557706154 /nfs/dbraw/zinc/70/61/54/557706154.db2.gz GPYODPISXGEPPR-UHFFFAOYSA-N 0 2 405.850 5.718 40 0 HKABLN O=C(Nc1ccccc1)OCCSC(=S)Nc1ccc(Cl)c(Cl)c1 ZINC000006603115 557709921 /nfs/dbraw/zinc/70/99/21/557709921.db2.gz IJVRXFZXIBVTPI-UHFFFAOYSA-N 0 2 401.340 5.672 40 0 HKABLN O=S(=O)(Nc1ccc(Cl)cc1C(F)(F)F)c1cc(Cl)ccc1Cl ZINC000007405714 560750885 /nfs/dbraw/zinc/75/08/85/560750885.db2.gz ANQSADQGWGZJAJ-UHFFFAOYSA-N 0 2 404.624 5.466 40 0 HKABLN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@H]2c2ccccn2)cc1 ZINC000007504516 560751339 /nfs/dbraw/zinc/75/13/39/560751339.db2.gz HKFNRIUFEJRNJD-JOCHJYFZSA-N 0 2 400.869 5.183 40 0 HKABLN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@@H]2c2ccccn2)cc1 ZINC000007504517 560751466 /nfs/dbraw/zinc/75/14/66/560751466.db2.gz HKFNRIUFEJRNJD-QFIPXVFZSA-N 0 2 400.869 5.183 40 0 HKABLN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@H]2c2ccc(O)cc2)cc1 ZINC000008024981 560753207 /nfs/dbraw/zinc/75/32/07/560753207.db2.gz FMXQDZZJVFTTOT-HSZRJFAPSA-N 0 2 415.880 5.494 40 0 HKABLN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@@H]2c2ccc(O)cc2)cc1 ZINC000008024984 560753217 /nfs/dbraw/zinc/75/32/17/560753217.db2.gz FMXQDZZJVFTTOT-QHCPKHFHSA-N 0 2 415.880 5.494 40 0 HKABLN O=c1nc(SCc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)[nH]c(=S)[nH]1 ZINC000008034228 557770789 /nfs/dbraw/zinc/77/07/89/557770789.db2.gz RGHGLIUDJMATHB-UHFFFAOYSA-N 0 2 423.561 5.799 40 0 in-vitro HKABLN Cc1cccc(N[C@@H](CC(=O)c2ccc(Br)cc2)c2ccc(F)cc2)c1 ZINC000009239197 557832202 /nfs/dbraw/zinc/83/22/02/557832202.db2.gz JCVQKXMWICSUTB-NRFANRHFSA-N 0 2 412.302 6.323 40 0 HKABLN Cc1cccc(N[C@H](CC(=O)c2ccc(Br)cc2)c2ccc(F)cc2)c1 ZINC000009239202 557832195 /nfs/dbraw/zinc/83/21/95/557832195.db2.gz JCVQKXMWICSUTB-OAQYLSRUSA-N 0 2 412.302 6.323 40 0 HKABLN Cc1ccc(N[C@@H](CC(=O)c2ccc(Br)cc2)c2ccc(F)cc2)cc1 ZINC000009239208 557832215 /nfs/dbraw/zinc/83/22/15/557832215.db2.gz CBJXJGPOBBJSDS-NRFANRHFSA-N 0 2 412.302 6.323 40 0 HKABLN Cc1ccc(N[C@H](CC(=O)c2ccc(Br)cc2)c2ccc(F)cc2)cc1 ZINC000009239217 557832169 /nfs/dbraw/zinc/83/21/69/557832169.db2.gz CBJXJGPOBBJSDS-OAQYLSRUSA-N 0 2 412.302 6.323 40 0 HKABLN CCCCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000010009741 557853805 /nfs/dbraw/zinc/85/38/05/557853805.db2.gz HYCVPOAQIQNKHU-UHFFFAOYSA-N 0 2 414.552 5.144 40 0 HKABLN CCc1ccc2nc(Nc3ncc4c(n3)C[C@H](c3cccs3)CC4=O)nc(C)c2c1 ZINC000010157481 557856396 /nfs/dbraw/zinc/85/63/96/557856396.db2.gz APYSQKPZYKIKCO-HNNXBMFYSA-N 0 2 415.522 5.008 40 0 HKABLN CCc1ccc2nc(Nc3ncc4c(n3)C[C@@H](c3cccs3)CC4=O)nc(C)c2c1 ZINC000010157482 557856410 /nfs/dbraw/zinc/85/64/10/557856410.db2.gz APYSQKPZYKIKCO-OAHLLOKOSA-N 0 2 415.522 5.008 40 0 HKABLN COc1ccc(F)cc1S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccccc1 ZINC000010302071 569343315 /nfs/dbraw/zinc/34/33/15/569343315.db2.gz AEHSFNSDJNJVMN-UHFFFAOYSA-N 0 2 407.850 5.081 40 0 HKABLN O=S(=O)(Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1cccs1 ZINC000011615796 559114909 /nfs/dbraw/zinc/11/49/09/559114909.db2.gz RSIMBHHMQORXIY-UHFFFAOYSA-N 0 2 400.308 5.648 40 0 HKABLN CC(C)=CCc1c(O)cc(=O)c2c(O)c(CC=C(C)C)c(-c3ccc(O)cc3O)oc1-2 ZINC000014727558 574413646 /nfs/dbraw/zinc/41/36/46/574413646.db2.gz UWQYBLOHTQWSQD-UHFFFAOYSA-N 0 2 422.477 5.300 40 0 endogenous,in-man HKABLN CC(C)=CCc1c(O)cc(O)c2c(=O)c(CC=C(C)C)c(-c3ccc(O)cc3O)oc12 ZINC000014727558 574413647 /nfs/dbraw/zinc/41/36/47/574413647.db2.gz UWQYBLOHTQWSQD-UHFFFAOYSA-N 0 2 422.477 5.300 40 0 endogenous,in-man HKABLN O=S(=O)(Nc1nc2c(ccc3ccccc23)s1)c1ccc(Br)cc1 ZINC000016526154 558795440 /nfs/dbraw/zinc/79/54/40/558795440.db2.gz MQWHAKVVMKJFRQ-UHFFFAOYSA-N 0 2 419.325 5.013 40 0 HKABLN O=c1[nH]c(SCc2ccc(Cl)cc2Cl)nnc1Cc1ccccc1Cl ZINC000016777189 569262708 /nfs/dbraw/zinc/26/27/08/569262708.db2.gz MEDONQMMUFAATJ-UHFFFAOYSA-N 0 2 412.729 5.421 40 0 HKABLN O=c1[nH]c(Nc2ccc(Nc3ccccc3)cc2)nnc1Cc1ccccc1Cl ZINC000016777363 569262744 /nfs/dbraw/zinc/26/27/44/569262744.db2.gz COUXQFJDWOPJHA-UHFFFAOYSA-N 0 2 403.873 5.309 40 0 HKABLN CC(C)c1ccc(Cc2nnc(Nc3ccc(Nc4ccccc4)cc3)[nH]c2=O)cc1 ZINC000016777473 569262786 /nfs/dbraw/zinc/26/27/86/569262786.db2.gz CVDLGOPQXCFKSV-UHFFFAOYSA-N 0 2 411.509 5.779 40 0 HKABLN O=c1[nH]c(Nc2ccc(Nc3ccccc3)cc2)nnc1Cc1ccc(Cl)cc1 ZINC000016806888 569263303 /nfs/dbraw/zinc/26/33/03/569263303.db2.gz VCOVYUDMDJGFMP-UHFFFAOYSA-N 0 2 403.873 5.309 40 0 HKABLN O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccccc1S ZINC000017090170 560864916 /nfs/dbraw/zinc/86/49/16/560864916.db2.gz KEQLPLAQZMROFP-ZRDIBKRKSA-N 0 2 414.939 5.415 40 0 HKABLN O=C(NC(=S)Nc1ccccc1S)c1cccc2c(Br)cccc12 ZINC000017091007 560865802 /nfs/dbraw/zinc/86/58/02/560865802.db2.gz CXNZFGJNURXAIH-UHFFFAOYSA-N 0 2 417.353 5.018 40 0 HKABLN O=C(NC(=S)Nc1ccccc1S)c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000017093484 560868131 /nfs/dbraw/zinc/86/81/31/560868131.db2.gz JEXDWQPRFDONBM-UHFFFAOYSA-N 0 2 423.346 5.669 40 0 HKABLN O=C(NC(=S)Nc1ccccc1S)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000017093485 560868156 /nfs/dbraw/zinc/86/81/56/560868156.db2.gz RYPOHBPSRXYIBP-UHFFFAOYSA-N 0 2 423.346 5.669 40 0 HKABLN Cc1cccc([C@@H]2CC(=O)c3c(C)nc(Nc4nc(C)c5ccccc5n4)nc3C2)c1 ZINC000020634875 558395571 /nfs/dbraw/zinc/39/55/71/558395571.db2.gz DNZWCTAKLIYNPF-SFHVURJKSA-N 0 2 409.493 5.001 40 0 HKABLN Cc1cccc([C@H]2CC(=O)c3c(C)nc(Nc4nc(C)c5ccccc5n4)nc3C2)c1 ZINC000020634876 558395631 /nfs/dbraw/zinc/39/56/31/558395631.db2.gz DNZWCTAKLIYNPF-GOSISDBHSA-N 0 2 409.493 5.001 40 0 HKABLN Cc1ccccc1[C@@H]1CC(=O)c2c(C)nc(Nc3nc(C)c4ccccc4n3)nc2C1 ZINC000020634884 558395682 /nfs/dbraw/zinc/39/56/82/558395682.db2.gz FHEJUJIEIRGYPS-KRWDZBQOSA-N 0 2 409.493 5.001 40 0 HKABLN Cc1ccccc1[C@H]1CC(=O)c2c(C)nc(Nc3nc(C)c4ccccc4n3)nc2C1 ZINC000020634886 558395592 /nfs/dbraw/zinc/39/55/92/558395592.db2.gz FHEJUJIEIRGYPS-QGZVFWFLSA-N 0 2 409.493 5.001 40 0 HKABLN Cc1nc(Nc2nc(C)c3c(n2)C[C@@H](/C=C/c2ccccc2)CC3=O)nc2ccccc12 ZINC000020634898 558395626 /nfs/dbraw/zinc/39/56/26/558395626.db2.gz VDQAKLPUQMPPEP-JXOMPUQVSA-N 0 2 421.504 5.239 40 0 HKABLN Cc1nc(Nc2nc(C)c3c(n2)C[C@H](/C=C/c2ccccc2)CC3=O)nc2ccccc12 ZINC000020634901 558395616 /nfs/dbraw/zinc/39/56/16/558395616.db2.gz VDQAKLPUQMPPEP-HYSAVQALSA-N 0 2 421.504 5.239 40 0 HKABLN Cc1ccc2nc(Nc3nc(-c4cccs4)cc(C(F)(F)F)n3)nc(C)c2c1 ZINC000020798203 558414769 /nfs/dbraw/zinc/41/47/69/558414769.db2.gz VFMKJWLRMLVSNW-UHFFFAOYSA-N 0 2 401.417 5.528 40 0 HKABLN COc1ccc2nc(Nc3nc(-c4cccs4)cc(C(F)(F)F)n3)nc(C)c2c1 ZINC000020798207 558414765 /nfs/dbraw/zinc/41/47/65/558414765.db2.gz SQDKPAXMVJNFKN-UHFFFAOYSA-N 0 2 417.416 5.228 40 0 HKABLN S=C(Nc1cn(-c2ccccc2)nc1-c1ccccc1)OCc1ccccc1Cl ZINC000026780070 568831320 /nfs/dbraw/zinc/83/13/20/568831320.db2.gz RKFSMCMBLMZRAS-UHFFFAOYSA-N 0 2 419.937 6.106 40 0 HKABLN Cc1ccc(Nc2cc(-c3ccccc3)nc3c(-c4ccccc4)cnn32)cc1Cl ZINC000027585986 558676658 /nfs/dbraw/zinc/67/66/58/558676658.db2.gz DDSYLOBVWWBOIM-UHFFFAOYSA-N 0 2 410.908 6.769 40 0 HKABLN Cc1ccccc1C(=O)N[C@H](C)c1nc2ccccc2n1Cc1ccccc1Cl ZINC000027587710 558676690 /nfs/dbraw/zinc/67/66/90/558676690.db2.gz LKMOXHFHRUPHHJ-QGZVFWFLSA-N 0 2 403.913 5.537 40 0 HKABLN Cc1ccccc1C(=O)N[C@@H](C)c1nc2ccccc2n1Cc1ccccc1Cl ZINC000027587716 558676654 /nfs/dbraw/zinc/67/66/54/558676654.db2.gz LKMOXHFHRUPHHJ-KRWDZBQOSA-N 0 2 403.913 5.537 40 0 HKABLN Cc1ccccc1C(=O)N[C@H](C)c1nc2ccccc2n1Cc1ccc(Cl)cc1 ZINC000027587719 558676687 /nfs/dbraw/zinc/67/66/87/558676687.db2.gz JHFGKCFVAPKZBM-QGZVFWFLSA-N 0 2 403.913 5.537 40 0 HKABLN Cc1ccccc1C(=O)N[C@@H](C)c1nc2ccccc2n1Cc1ccc(Cl)cc1 ZINC000027587723 558676614 /nfs/dbraw/zinc/67/66/14/558676614.db2.gz JHFGKCFVAPKZBM-KRWDZBQOSA-N 0 2 403.913 5.537 40 0 HKABLN C[C@@H](NC(=O)Cc1ccccc1)c1nc2ccccc2n1Cc1c(F)cccc1Cl ZINC000027587775 558676699 /nfs/dbraw/zinc/67/66/99/558676699.db2.gz WVVUEYLHUJCWIM-MRXNPFEDSA-N 0 2 421.903 5.297 40 0 HKABLN C[C@H](NC(=O)Cc1ccccc1)c1nc2ccccc2n1Cc1c(F)cccc1Cl ZINC000027587779 558676627 /nfs/dbraw/zinc/67/66/27/558676627.db2.gz WVVUEYLHUJCWIM-INIZCTEOSA-N 0 2 421.903 5.297 40 0 HKABLN CC(C)=CCc1cc2c(=O)c(-c3ccc(O)cc3O)coc2c(CC=C(C)C)c1O ZINC000031167746 291287597 /nfs/dbraw/zinc/28/75/97/291287597.db2.gz DPJZYONMQLGZJE-UHFFFAOYSA-N 0 2 406.478 5.594 40 0 biogenic,in-vitro HKABLN CC(C)c1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1 ZINC000032116364 519835371 /nfs/dbraw/zinc/83/53/71/519835371.db2.gz UYPBJXHTLNJFHS-UHFFFAOYSA-N 0 2 413.109 5.293 40 0 HKABLN Cc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)c(Cl)c1 ZINC000032116374 526217741 /nfs/dbraw/zinc/21/77/41/526217741.db2.gz JDZVGGGBVHWSBS-UHFFFAOYSA-N 0 2 419.500 5.131 40 0 HKABLN Cc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1Cl ZINC000032116440 526218588 /nfs/dbraw/zinc/21/85/88/526218588.db2.gz AMXPVEJAZJLADW-UHFFFAOYSA-N 0 2 419.500 5.131 40 0 HKABLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1cccc2ccccc21 ZINC000032116755 527101488 /nfs/dbraw/zinc/10/14/88/527101488.db2.gz CYGAXAFGMOWRHA-UHFFFAOYSA-N 0 2 421.088 5.323 40 0 HKABLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(Cl)c(Cl)c1 ZINC000032118997 527460065 /nfs/dbraw/zinc/46/00/65/527460065.db2.gz OWXQIRSWYADAJD-UHFFFAOYSA-N 0 2 410.109 5.133 40 0 HKABLN Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000033590810 569350670 /nfs/dbraw/zinc/35/06/70/569350670.db2.gz GXPQIVGXKJFSKU-CPNJWEJPSA-N 0 2 417.440 5.048 40 0 HKABLN CC(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)/C=C\[C@]1(C)[C@H](C)CCC(=O)[C@@H]1C ZINC000033953363 571316277 /nfs/dbraw/zinc/31/62/77/571316277.db2.gz SETVRSKZJJWOPA-NWBYYMLRSA-N 0 2 404.934 5.559 40 0 HKABLN C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)[C@H]1CC(=O)C(C)(C)O1 ZINC000033955016 291281032 /nfs/dbraw/zinc/28/10/32/291281032.db2.gz VGYPZLGWVQQOST-LWTYEDPSSA-N 0 2 420.933 5.224 40 0 biogenic,in-vitro HKABLN CC(C)=CCc1c(O)c2c(=O)cc(O)cc-2oc1-c1ccc(O)c2c1OC(C)(C)C=C2 ZINC000059735702 574415343 /nfs/dbraw/zinc/41/53/43/574415343.db2.gz DBUNRZUFILGKHP-UHFFFAOYSA-N 0 2 420.461 5.270 40 0 endogenous,in-man HKABLN CC(C)=CCc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(O)c2c1OC(C)(C)C=C2 ZINC000059735702 574415344 /nfs/dbraw/zinc/41/53/44/574415344.db2.gz DBUNRZUFILGKHP-UHFFFAOYSA-N 0 2 420.461 5.270 40 0 endogenous,in-man HKABLN CCOc1ccc2nc(NS(=O)(=O)c3cc(C(C)C)ccc3OCC)sc2c1 ZINC000072414480 558977896 /nfs/dbraw/zinc/97/78/96/558977896.db2.gz YJECXYUFPMCWMR-UHFFFAOYSA-N 0 2 420.556 5.018 40 0 HKABLN Clc1ccc2nc(Nc3nccc(-c4ccccc4)n3)nc(-c3ccccc3)c2c1 ZINC000072467818 558983296 /nfs/dbraw/zinc/98/32/96/558983296.db2.gz RWIJSSNRUAHEFA-UHFFFAOYSA-N 0 2 409.880 6.151 40 0 HKABLN CC(/C=C\[C@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O ZINC000090668722 569277894 /nfs/dbraw/zinc/27/78/94/569277894.db2.gz SETVRSKZJJWOPA-HHISYXFWSA-N 0 2 404.934 5.559 40 0 HKABLN COc1ccc(-c2ccc3c(c2)C2(CCCC2)CN3C(=O)c2ccc3[nH]nnc3c2)cc1 ZINC000096157072 559100800 /nfs/dbraw/zinc/10/08/00/559100800.db2.gz CDGKFHUYERDRCO-UHFFFAOYSA-N 0 2 424.504 5.106 40 0 HKABLN O=C1S/C(=C\c2cc(Cl)c(O)c(Br)c2)C(=O)N1c1ccccc1 ZINC000096472563 568721687 /nfs/dbraw/zinc/72/16/87/568721687.db2.gz HSERMQDTZAICPH-JYRVWZFOSA-N 0 2 410.676 5.049 40 0 HKABLN O=C(C=C(O)c1ccccc1)CCCCCCCCC(=O)C=C(O)c1ccccc1 ZINC000100478325 559135588 /nfs/dbraw/zinc/13/55/88/559135588.db2.gz HOPIMTAIQRBNBN-UHFFFAOYSA-N 0 2 406.522 5.791 40 0 HKABLN C/C=C/c1cc(-c2c(O)c3ccccc3n(-c3ccccc3)c2=O)nn1-c1ccccc1 ZINC000101628090 569014586 /nfs/dbraw/zinc/01/45/86/569014586.db2.gz CGVXNSXSFSUCHB-BIIKFXOESA-N 0 2 419.484 5.582 40 0 HKABLN O=C(C=C(O)c1ccc2ccccc2c1)CCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000102964221 559153922 /nfs/dbraw/zinc/15/39/22/559153922.db2.gz PVFGIKZMXSWZHW-UHFFFAOYSA-N 0 2 414.288 5.707 40 0 HKABLN C=Cc1cc(-c2c(O)c3ccccc3n(-c3ccccc3)c2=O)nn1-c1ccccc1 ZINC000103565437 569048844 /nfs/dbraw/zinc/04/88/44/569048844.db2.gz AKWFPSGNOQHCEE-UHFFFAOYSA-N 0 2 405.457 5.192 40 0 HKABLN c1ccc(C2=C[C@@H](c3ccccc3)N3[C@H](c4ccccc4)[C@@H]3C(c3ccccc3)=N2)cc1 ZINC000104188754 559158786 /nfs/dbraw/zinc/15/87/86/559158786.db2.gz XBVYAFOZBSKPOK-UPPUQRJNSA-N 0 2 412.536 6.697 40 0 HKABLN c1ccc(C2=C[C@@H](c3ccccc3)N3[C@H](c4ccccc4)[C@H]3C(c3ccccc3)=N2)cc1 ZINC000104188763 559158764 /nfs/dbraw/zinc/15/87/64/559158764.db2.gz XBVYAFOZBSKPOK-VXVSQYONSA-N 0 2 412.536 6.697 40 0 HKABLN c1ccc(C2=C[C@H](c3ccccc3)N3[C@H](c4ccccc4)[C@H]3C(c3ccccc3)=N2)cc1 ZINC000104188766 559158807 /nfs/dbraw/zinc/15/88/07/559158807.db2.gz XBVYAFOZBSKPOK-HQRSTYDCSA-N 0 2 412.536 6.697 40 0 HKABLN c1ccc(-c2ccc(-c3ccccc3)c(-c3ccc4c(c3)CCC4)c2-c2ccccc2)cc1 ZINC000104189121 559158773 /nfs/dbraw/zinc/15/87/73/559158773.db2.gz WSIRBTFGDXSFQR-UHFFFAOYSA-N 0 2 422.571 8.843 40 0 HKABLN c1ccc([C@@H]2c3ccccc3-c3ccccc3C2(c2ccccc2)c2ccccc2)cc1 ZINC000104378408 559160749 /nfs/dbraw/zinc/16/07/49/559160749.db2.gz RIXMWRZWBKDTTF-WJOKGBTCSA-N 0 2 408.544 7.834 40 0 HKABLN c1ccc([C@H]2c3ccccc3-c3ccccc3C2(c2ccccc2)c2ccccc2)cc1 ZINC000104378411 559160690 /nfs/dbraw/zinc/16/06/90/559160690.db2.gz RIXMWRZWBKDTTF-HKBQPEDESA-N 0 2 408.544 7.834 40 0 HKABLN Cn1c(=O)c(C2=Nc3ccccc3N[C@H](/C=C/c3ccccc3)C2)c(O)c2ccccc21 ZINC000104827554 559161685 /nfs/dbraw/zinc/16/16/85/559161685.db2.gz LQYXHQCHMLXYFS-CLHDZIPGSA-N 0 2 421.500 5.263 40 0 HKABLN Cn1c(=O)c(C2=Nc3ccccc3N[C@@H](/C=C/c3ccccc3)C2)c(O)c2ccccc21 ZINC000104827558 559161695 /nfs/dbraw/zinc/16/16/95/559161695.db2.gz LQYXHQCHMLXYFS-VVLLFNJHSA-N 0 2 421.500 5.263 40 0 HKABLN O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1Cc1ccccc1Cl ZINC000106684082 560745236 /nfs/dbraw/zinc/74/52/36/560745236.db2.gz VNADRQSCRPYCPL-AUWJEWJLSA-N 0 2 414.697 5.589 40 0 HKABLN O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1Cc1ccc(Cl)cc1 ZINC000106686670 560745245 /nfs/dbraw/zinc/74/52/45/560745245.db2.gz VKBUKXWOAVFIMP-AUWJEWJLSA-N 0 2 414.697 5.589 40 0 HKABLN Cc1ccc(OCCN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)cc1 ZINC000106783406 560746242 /nfs/dbraw/zinc/74/62/42/560746242.db2.gz ZEJLHCOFULRNSE-YBEGLDIGSA-N 0 2 424.305 5.123 40 0 HKABLN Oc1c(Br)cc(CNc2ccc(F)c(Cl)c2)cc1Br ZINC000218891674 568432417 /nfs/dbraw/zinc/43/24/17/568432417.db2.gz JAELGAWDGIFYDH-UHFFFAOYSA-N 0 2 409.480 5.322 40 0 HKABLN CSc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1Oc1ccccc1 ZINC000223439761 568548961 /nfs/dbraw/zinc/54/89/61/568548961.db2.gz KKFKRYRIUXEIJX-UHFFFAOYSA-N 0 2 405.928 5.655 40 0 HKABLN CSc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000223439835 568548970 /nfs/dbraw/zinc/54/89/70/568548970.db2.gz AWMKJNXIPQBSMJ-UHFFFAOYSA-N 0 2 416.273 5.535 40 0 HKABLN COc1cc2c(cc1S(=O)(=O)Nc1ccccc1Oc1ccccc1)CCCC2 ZINC000223626208 568553890 /nfs/dbraw/zinc/55/38/90/568553890.db2.gz DTUULAMUVASPFM-UHFFFAOYSA-N 0 2 409.507 5.167 40 0 HKABLN CC(C)(C)c1ccc(C(=O)Nc2cccc(NS(=O)(=O)c3cccs3)c2)cc1 ZINC000223656700 568555197 /nfs/dbraw/zinc/55/51/97/568555197.db2.gz NQDPVLSZRZNFAN-UHFFFAOYSA-N 0 2 414.552 5.099 40 0 HKABLN O=S(=O)(Nc1ccc2c(c1)oc1ccccc12)c1ccc(Br)s1 ZINC000223850468 568560871 /nfs/dbraw/zinc/56/08/71/568560871.db2.gz GVZFOUCXAGSSJU-UHFFFAOYSA-N 0 2 408.298 5.211 40 0 HKABLN Fc1ccc(NC(=S)Nc2ccccc2SCc2ccc(Cl)cc2)cc1 ZINC000225460242 568640065 /nfs/dbraw/zinc/64/00/65/568640065.db2.gz KXDRZCAPPCEWOA-UHFFFAOYSA-N 0 2 402.947 6.580 40 0 HKABLN S=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1ccc(Cl)cc1 ZINC000225465601 568640426 /nfs/dbraw/zinc/64/04/26/568640426.db2.gz WTOBEQHAHWHKFH-UHFFFAOYSA-N 0 2 419.402 7.095 40 0 HKABLN Cc1noc(C)c1S(=O)(=O)Nc1ccccc1SCc1ccc(Cl)cc1 ZINC000225589621 568655357 /nfs/dbraw/zinc/65/53/57/568655357.db2.gz UEOVWQJQBHTUNI-UHFFFAOYSA-N 0 2 408.932 5.038 40 0 HKABLN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C(C(=O)c1ccccc1)=C(O)c1ccccc1 ZINC000226338481 568694836 /nfs/dbraw/zinc/69/48/36/568694836.db2.gz MEJYXHVXOXPRNY-COPCDDAFSA-N 0 2 406.522 5.372 40 0 HKABLN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C(C(=O)c1ccccc1)=C(O)c1ccccc1 ZINC000226338487 568694876 /nfs/dbraw/zinc/69/48/76/568694876.db2.gz MEJYXHVXOXPRNY-QIJUGHKUSA-N 0 2 406.522 5.372 40 0 HKABLN Cc1c(Cl)cccc1NCc1cc(Br)c(O)c(Br)c1 ZINC000235730688 569291007 /nfs/dbraw/zinc/29/10/07/569291007.db2.gz OLXGQLYPSBXMJU-UHFFFAOYSA-N 0 2 405.517 5.491 40 0 HKABLN Cc1ccc(Cl)cc1NCc1cc(Br)c(O)c(Br)c1 ZINC000235759815 569291005 /nfs/dbraw/zinc/29/10/05/569291005.db2.gz FPEJJBQCDJZVNI-UHFFFAOYSA-N 0 2 405.517 5.491 40 0 HKABLN Cc1ccc(NCc2cc(Br)c(O)c(Br)c2)cc1Cl ZINC000235866166 569291003 /nfs/dbraw/zinc/29/10/03/569291003.db2.gz RHHAVVFPFUHXTC-UHFFFAOYSA-N 0 2 405.517 5.491 40 0 HKABLN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1Oc1ccccc1 ZINC000408558043 558503244 /nfs/dbraw/zinc/50/32/44/558503244.db2.gz IBFHIKQYVIHYAJ-UHFFFAOYSA-N 0 2 403.887 5.332 40 0 HKABLN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1Sc1ccccc1 ZINC000408560336 557458184 /nfs/dbraw/zinc/45/81/84/557458184.db2.gz OOWJENFCVJRTEK-UHFFFAOYSA-N 0 2 419.955 5.691 40 0 HKABLN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000408597927 558529997 /nfs/dbraw/zinc/52/99/97/558529997.db2.gz WPNYAHTXSNYLSL-UHFFFAOYSA-N 0 2 414.232 5.212 40 0 HKABLN COc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)c(Cl)c1Cl ZINC000408603031 558538559 /nfs/dbraw/zinc/53/85/59/558538559.db2.gz DZLXMMAXVSCWKA-UHFFFAOYSA-N 0 2 424.305 5.595 40 0 HKABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccccc1 ZINC000408613506 558537897 /nfs/dbraw/zinc/53/78/97/558537897.db2.gz UUNWJXOQOGFOBI-UHFFFAOYSA-N 0 2 424.305 5.595 40 0 HKABLN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000408700067 558576614 /nfs/dbraw/zinc/57/66/14/558576614.db2.gz ANWPMVINDDDEKX-UHFFFAOYSA-N 0 2 407.841 5.292 40 0 HKABLN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccccc1Sc1ccccc1 ZINC000408700722 558578003 /nfs/dbraw/zinc/57/80/03/558578003.db2.gz KWKQCSYGPSHITJ-UHFFFAOYSA-N 0 2 413.564 5.771 40 0 HKABLN COc1cc(/C=C2\SC(Nc3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1O ZINC000408816426 558651606 /nfs/dbraw/zinc/65/16/06/558651606.db2.gz YRMPRZJNMFESQP-GTIBLAOASA-N 0 2 423.558 5.455 40 0 HKABLN COc1cc(/C=C2\SC(Nc3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1O ZINC000408816428 558651619 /nfs/dbraw/zinc/65/16/19/558651619.db2.gz YRMPRZJNMFESQP-ONZKLQKXSA-N 0 2 423.558 5.455 40 0 HKABLN Cc1cccc(COc2ccc(/C=C3\SC(=O)N(c4ccccc4)C3=O)cc2)c1 ZINC000408816559 558651740 /nfs/dbraw/zinc/65/17/40/558651740.db2.gz JVLGWEFGKURCFM-JCMHNJIXSA-N 0 2 401.487 5.815 40 0 HKABLN O=C(/C=C/c1ccc(Cl)cc1)NCCSCc1c(Cl)cccc1Cl ZINC000409025165 558864081 /nfs/dbraw/zinc/86/40/81/558864081.db2.gz MXYAQUMSGWTHJR-RMKNXTFCSA-N 0 2 400.758 5.710 40 0 HKABLN COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccc(C)cc3)sc1C2 ZINC000409052211 560670155 /nfs/dbraw/zinc/67/01/55/560670155.db2.gz IRPRLPFHURXWHH-UHFFFAOYSA-N 0 2 415.312 5.046 40 0 HKABLN COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccccc3C)sc1C2 ZINC000409053534 558898692 /nfs/dbraw/zinc/89/86/92/558898692.db2.gz ZGBLHCSJCIJZSZ-UHFFFAOYSA-N 0 2 415.312 5.046 40 0 HKABLN CCOC(=O)c1c(C)c(C)sc1NS(=O)(=O)c1cccc2cccc(Cl)c21 ZINC000409119937 558948573 /nfs/dbraw/zinc/94/85/73/558948573.db2.gz URLSMTZXMGPPJR-UHFFFAOYSA-N 0 2 423.943 5.149 40 0 HKABLN CC(C)N1C(=O)S/C(=C\c2cn(CCOc3ccccc3F)c3ccccc23)C1=O ZINC000409126251 558970499 /nfs/dbraw/zinc/97/04/99/558970499.db2.gz BHMKXXVXWPRTRJ-BKUYFWCQSA-N 0 2 424.497 5.304 40 0 HKABLN CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Cl)c1OC ZINC000409126275 558970497 /nfs/dbraw/zinc/97/04/97/558970497.db2.gz BKRQBNLNJZEAJD-GZTJUZNOSA-N 0 2 409.935 5.364 40 0 HKABLN Cc1cccc(C)c1NC(=O)c1ccc2c(c1)C1C3CCC(C3)C1C(c1ccccc1)N2 ZINC000409129905 558984022 /nfs/dbraw/zinc/98/40/22/558984022.db2.gz LFIVQOVFNUYDPB-IEOHQWBCSA-N 0 2 422.572 6.852 40 0 HKABLN O=C1S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N1CCCc1ccccc1 ZINC000409139727 558889593 /nfs/dbraw/zinc/88/95/93/558889593.db2.gz DULKHCRKEOXPDO-LFIBNONCSA-N 0 2 408.306 5.368 40 0 HKABLN