smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CC(=O)c1ccccc1)NCc1ccc(Cl)cc1Cl ZINC000005772622 181282310 /nfs/dbraw/zinc/28/23/10/181282310.db2.gz SCNBVDIVUOSTGQ-UHFFFAOYSA-N 0 2 322.191 3.883 40 0 DHABLN CC1=NN(c2nc3ccccc3o2)C(=O)C1Cc1cccc(C)c1 ZINC000014607874 563672052 /nfs/dbraw/zinc/67/20/52/563672052.db2.gz RYGVLUJYVGSYOW-UHFFFAOYSA-N 0 2 319.364 3.927 40 0 DHABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1Cc1cccc(C)c1 ZINC000014607874 563672053 /nfs/dbraw/zinc/67/20/53/563672053.db2.gz RYGVLUJYVGSYOW-UHFFFAOYSA-N 0 2 319.364 3.927 40 0 DHABLN Cc1noc(C)c1S(=O)(=O)Nc1c(C)cccc1C(C)C ZINC000016130596 182034917 /nfs/dbraw/zinc/03/49/17/182034917.db2.gz CFLLXSODZNETSZ-UHFFFAOYSA-N 0 2 308.403 3.524 40 0 DHABLN CCNc1nc(Nc2ccc(F)cc2F)cc(C(F)(F)F)n1 ZINC000318299884 528443339 /nfs/dbraw/zinc/44/33/39/528443339.db2.gz LQWKYNBILOAART-UHFFFAOYSA-N 0 2 318.249 3.949 40 0 DHABLN NC(=O)c1ccc(Nc2ccc(Oc3ccccc3)cc2)c(N)c1 ZINC000225432111 201707580 /nfs/dbraw/zinc/70/75/80/201707580.db2.gz ALHCOIARGKCZGR-UHFFFAOYSA-N 0 2 319.364 3.904 40 0 DHABLN Cc1cc(S(=O)(=O)Nc2ccc(Cl)cn2)c(C)c(C)c1C ZINC000004744850 181146930 /nfs/dbraw/zinc/14/69/30/181146930.db2.gz JHBKSUWLPVBFJA-UHFFFAOYSA-N 0 2 324.833 3.769 40 0 DHABLN CCNc1nc(Nc2cccc(OC)c2)cc(C(F)(F)F)n1 ZINC000319351758 528442369 /nfs/dbraw/zinc/44/23/69/528442369.db2.gz FJUHLLCIXSDMQK-UHFFFAOYSA-N 0 2 312.295 3.679 40 0 DHABLN COc1ccc(N2N=C(C)C(CCc3ccccc3)C2=O)cc1 ZINC000009938061 563354864 /nfs/dbraw/zinc/35/48/64/563354864.db2.gz HKFLZBDKDQMGIU-UHFFFAOYSA-N 0 2 308.381 3.680 40 0 DHABLN Cc1cn(C)c([C@H]2CC[N@@H+](Cc3cccc(C(F)(F)F)c3)C2)[nH+]1 ZINC000257220300 563791019 /nfs/dbraw/zinc/79/10/19/563791019.db2.gz DKHXYHFKDQLUGA-AWEZNQCLSA-N 0 2 323.362 3.737 40 0 DHABLN Cc1cn(C)c([C@@H]2CC[N@@H+](Cc3cccc(OC(C)C)c3)C2)[nH+]1 ZINC000257210508 563789512 /nfs/dbraw/zinc/78/95/12/563789512.db2.gz BUYJOULVWLADLA-QGZVFWFLSA-N 0 2 313.445 3.505 40 0 DHABLN CC(C)(C)OC(=O)n1cc(O)c2c1cccc2Br ZINC000080443812 192158029 /nfs/dbraw/zinc/15/80/29/192158029.db2.gz IBBJRLZPPZLTHY-UHFFFAOYSA-N 0 2 312.163 3.893 40 0 DHABLN FC(F)(F)Oc1ccc(Br)c2nc(Cl)[nH]c21 ZINC000258837281 203070113 /nfs/dbraw/zinc/07/01/13/203070113.db2.gz RJMGWWSYVVFMQN-UHFFFAOYSA-N 0 2 315.476 3.877 40 0 DHABLN COCCCn1c(CCCCC(=O)[O-])[nH+]c2cc(Cl)ccc21 ZINC000095095657 563528832 /nfs/dbraw/zinc/52/88/32/563528832.db2.gz FMSUORRYRNLJAX-UHFFFAOYSA-N 0 2 324.808 3.524 40 0 DHABLN COc1ccc2[nH]c(C[N@@H+]3CCC[C@@H](c4[nH]cc(C)[nH+]4)C3)cc2c1 ZINC000257207746 563789616 /nfs/dbraw/zinc/78/96/16/563789616.db2.gz BJBCZLMOALORBA-CQSZACIVSA-N 0 2 324.428 3.588 40 0 DHABLN Fc1ccc(CSc2nc(C(F)(F)F)n[nH]2)c(Cl)c1 ZINC000216860854 563857149 /nfs/dbraw/zinc/85/71/49/563857149.db2.gz UCWFLEQDKDRCRS-UHFFFAOYSA-N 0 2 311.691 3.908 40 0 DHABLN CC[C@@H](C(=O)c1ccc(-c2ccccc2)cc1)S(=O)(=O)CC ZINC000096518067 563937653 /nfs/dbraw/zinc/93/76/53/563937653.db2.gz BJZNNHNKUDXPGT-KRWDZBQOSA-N 0 2 316.422 3.750 40 0 DHABLN CCC(=C(O)c1ccc(-c2ccccc2)cc1)S(=O)(=O)CC ZINC000096518067 563937655 /nfs/dbraw/zinc/93/76/55/563937655.db2.gz BJZNNHNKUDXPGT-KRWDZBQOSA-N 0 2 316.422 3.750 40 0 DHABLN Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1nc2ccccc2[nH]1 ZINC000018203058 182098069 /nfs/dbraw/zinc/09/80/69/182098069.db2.gz RVTISVISHHZZTH-UHFFFAOYSA-N 0 2 322.393 3.502 40 0 DHABLN Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(F)s1 ZINC000225388086 201699846 /nfs/dbraw/zinc/69/98/46/201699846.db2.gz USJSSNJYYSHGIS-UHFFFAOYSA-N 0 2 305.783 3.650 40 0 DHABLN CC1=NN(c2nc3ccccc3o2)C(=O)C1CCc1ccccc1 ZINC000009938090 563354357 /nfs/dbraw/zinc/35/43/57/563354357.db2.gz QNYNYRVKTPPJNO-UHFFFAOYSA-N 0 2 319.364 3.813 40 0 DHABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1CCc1ccccc1 ZINC000009938090 563354359 /nfs/dbraw/zinc/35/43/59/563354359.db2.gz QNYNYRVKTPPJNO-UHFFFAOYSA-N 0 2 319.364 3.813 40 0 DHABLN CC1=NN(c2nc3cc(C)ccc3[nH]2)C(=O)C1Cc1ccccc1 ZINC000103260109 563873377 /nfs/dbraw/zinc/87/33/77/563873377.db2.gz LFEFEOLVKXXVGD-UHFFFAOYSA-N 0 2 318.380 3.662 40 0 DHABLN CC1=NN(c2nc3ccc(C)cc3[nH]2)C(=O)C1Cc1ccccc1 ZINC000103260109 563873379 /nfs/dbraw/zinc/87/33/79/563873379.db2.gz LFEFEOLVKXXVGD-UHFFFAOYSA-N 0 2 318.380 3.662 40 0 DHABLN c1c(Cc2ccccc2)[nH]nc1-c1cc(Cc2ccccc2)[nH]n1 ZINC000005479221 181247976 /nfs/dbraw/zinc/24/79/76/181247976.db2.gz OQWSDJQUMWDVDS-UHFFFAOYSA-N 0 2 314.392 3.981 40 0 DHABLN COc1ccc(C)c2c(Nc3ccc(C(=O)[O-])cc3)cc[nH+]c12 ZINC000078401532 563513279 /nfs/dbraw/zinc/51/32/79/563513279.db2.gz ZOJPIYJOFNVYQS-UHFFFAOYSA-N 0 2 308.337 3.994 40 0 DHABLN Cc1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 ZINC000005557807 181256827 /nfs/dbraw/zinc/25/68/27/181256827.db2.gz IJINTQSBZPFKJS-UHFFFAOYSA-N 0 2 322.386 3.545 40 0 DHABLN Cc1cc(NCc2ccc(-c3ccccc3C(=O)[O-])cc2)nc[nH+]1 ZINC000257305619 203029666 /nfs/dbraw/zinc/02/96/66/203029666.db2.gz SQUVQKKVLPISRV-UHFFFAOYSA-N 0 2 319.364 3.762 40 0 DHABLN Cc1ccc(S(=O)(=O)Nc2nc(C(C)(C)C)cs2)cc1C ZINC000028248131 431703910 /nfs/dbraw/zinc/70/39/10/431703910.db2.gz RQDNVVARDGBDMJ-UHFFFAOYSA-N 0 2 324.471 3.858 40 0 DHABLN O=C([O-])C(Nc1cccc[nH+]1)(c1ccccc1)c1ccccc1 ZINC000001590336 563286305 /nfs/dbraw/zinc/28/63/05/563286305.db2.gz HHUGJMDLGVEANO-UHFFFAOYSA-N 0 2 304.349 3.522 40 0 DHABLN CCC(=C(O)c1cccs1)C(O)(C(F)(F)F)C(F)(F)F ZINC000001623621 563288243 /nfs/dbraw/zinc/28/82/43/563288243.db2.gz NYGZGAZDWNXLMT-ZCFIWIBFSA-N 0 2 320.254 3.813 40 0 in-vitro DHABLN O=C([O-])c1c2ccccc2nc2c1CN(Cc1ccccc1)C=[NH+]2 ZINC000096305912 563536456 /nfs/dbraw/zinc/53/64/56/563536456.db2.gz OLZRXZGDTWAIIC-UHFFFAOYSA-N 0 2 317.348 3.609 40 0 DHABLN CCc1ccc(C(=O)NC(=S)Nc2ccccc2S)cc1 ZINC000009064161 563644738 /nfs/dbraw/zinc/64/47/38/563644738.db2.gz VHFKFHQOTXDSSC-UHFFFAOYSA-N 0 2 316.451 3.665 40 0 DHABLN COc1ccccc1-n1[nH]c(-c2ccc(Cl)cc2)cc1=O ZINC000009939825 563645909 /nfs/dbraw/zinc/64/59/09/563645909.db2.gz YBVURLVIUXYKLQ-UHFFFAOYSA-N 0 2 300.745 3.907 40 0 DHABLN COc1ccccc1N1N=C(c2ccc(Cl)cc2)CC1=O ZINC000009939825 563645913 /nfs/dbraw/zinc/64/59/13/563645913.db2.gz YBVURLVIUXYKLQ-UHFFFAOYSA-N 0 2 300.745 3.907 40 0 DHABLN CCN1C(=O)S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000409075793 333399378 /nfs/dbraw/zinc/39/93/78/333399378.db2.gz UGOSPFFIRJTHIH-WEVVVXLNSA-N 0 2 318.181 3.755 40 0 DHABLN Cc1ncc(-c2ccc(NS(=O)(=O)c3cccs3)cc2)o1 ZINC000020427146 182216316 /nfs/dbraw/zinc/21/63/16/182216316.db2.gz UOVYAHKNDUJJPH-UHFFFAOYSA-N 0 2 320.395 3.512 40 0 DHABLN COc1ccc(C)c2c(Nc3cccc(C(=O)[O-])c3)cc[nH+]c12 ZINC000078401536 563513243 /nfs/dbraw/zinc/51/32/43/563513243.db2.gz NCDXEWVSSHTJLA-UHFFFAOYSA-N 0 2 308.337 3.994 40 0 DHABLN CCCOC(=O)c1ccc(Nc2ccc(OC)cc2)c(N)c1 ZINC000225430464 201707145 /nfs/dbraw/zinc/70/71/45/201707145.db2.gz LMBOMLOMHZGGGT-UHFFFAOYSA-N 0 2 300.358 3.588 40 0 DHABLN O=c1cc(-c2ccccc2Cl)[nH]n1-c1nc2ccccc2[nH]1 ZINC000014607930 181961368 /nfs/dbraw/zinc/96/13/68/181961368.db2.gz HDYVNDYMUCDPCQ-UHFFFAOYSA-N 0 2 310.744 3.775 40 0 DHABLN O=C(C=C(O)c1ccccc1)Cc1ccccc1Br ZINC000352070191 332217675 /nfs/dbraw/zinc/21/76/75/332217675.db2.gz JRSQTBBUFKOGRL-UHFFFAOYSA-N 0 2 317.182 3.834 40 0 DHABLN Cc1c(Br)cc(Cl)c(O)c1Br ZINC000001712814 563293320 /nfs/dbraw/zinc/29/33/20/563293320.db2.gz JFODRSKAZPAWDP-UHFFFAOYSA-N 0 2 300.377 3.879 40 0 DHABLN COCCCn1c(CCCCC(=O)[O-])[nH+]c2ccc(Cl)cc21 ZINC000095095676 563529071 /nfs/dbraw/zinc/52/90/71/563529071.db2.gz AABHUTNHCDLFHO-UHFFFAOYSA-N 0 2 324.808 3.524 40 0 DHABLN CCC(C)(C)[C@H]1CCc2c(sc3nc(C)n(O)c(=O)c23)C1 ZINC000000800780 563612736 /nfs/dbraw/zinc/61/27/36/563612736.db2.gz OVPBHDVUYGOYIV-JTQLQIEISA-N 0 2 306.431 3.545 40 0 DHABLN COc1ccc(-c2c[nH]n3c2ncc(-c2ccccc2)c3=O)cc1 ZINC000253496342 563784638 /nfs/dbraw/zinc/78/46/38/563784638.db2.gz HGLSBAADGYTEMK-UHFFFAOYSA-N 0 2 317.348 3.778 40 0 DHABLN CCOc1ccc(Nc2ccc(C(=O)NC(C)C)cc2N)cc1 ZINC000225431634 201707206 /nfs/dbraw/zinc/70/72/06/201707206.db2.gz WWGKMQUMLUQFIH-UHFFFAOYSA-N 0 2 313.401 3.549 40 0 DHABLN CCCCc1ccc(NS(=O)(=O)c2cnn(C(C)C)c2)cc1 ZINC000072239302 191083487 /nfs/dbraw/zinc/08/34/87/191083487.db2.gz TYOPCPCWVOLOFX-UHFFFAOYSA-N 0 2 321.446 3.607 40 0 DHABLN CCC(=C(O)c1cccs1)C(O)(C(F)(F)F)C(F)(F)F ZINC000005980702 181303718 /nfs/dbraw/zinc/30/37/18/181303718.db2.gz NYGZGAZDWNXLMT-LURJTMIESA-N 0 2 320.254 3.813 40 0 in-vitro DHABLN COc1ccc(OC)c2c(Nc3cccc(C(=O)[O-])c3)cc[nH+]c12 ZINC000040175630 183044129 /nfs/dbraw/zinc/04/41/29/183044129.db2.gz YSJSFSPJGSVKOQ-UHFFFAOYSA-N 0 2 324.336 3.694 40 0 DHABLN O=S(=O)(Nc1ccccc1S)c1ccc2ccccc2c1 ZINC000031637756 563440424 /nfs/dbraw/zinc/44/04/24/563440424.db2.gz NUNGTLNHWIZGTO-UHFFFAOYSA-N 0 2 315.419 3.929 40 0 DHABLN CCOCCn1c(CCCCC(=O)[O-])[nH+]c2ccc(Cl)cc21 ZINC000095095717 563529101 /nfs/dbraw/zinc/52/91/01/563529101.db2.gz QXWGGEIDFHCTCR-UHFFFAOYSA-N 0 2 324.808 3.524 40 0 DHABLN CCc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1 ZINC000005681082 181271610 /nfs/dbraw/zinc/27/16/10/181271610.db2.gz NOMZOPWIKCTGCV-UHFFFAOYSA-N 0 2 318.423 3.660 40 0 DHABLN O=C(NN1c2ccccc2CCc2ccccc21)C(F)(F)F ZINC000003151409 563942446 /nfs/dbraw/zinc/94/24/46/563942446.db2.gz PSSIPIBIYCYMAS-UHFFFAOYSA-N 0 2 306.287 3.517 40 0 DHABLN Cc1[nH]n(-c2ccccc2)c(=O)c1-c1nc2ccccc2s1 ZINC000224112113 568421288 /nfs/dbraw/zinc/42/12/88/568421288.db2.gz ZDUGOEBNZQGOOH-OAHLLOKOSA-N 0 2 307.378 3.803 40 0 DHABLN CC1=NN(c2nc3ccccc3o2)C(=O)C1Cc1ccccc1C ZINC000014607876 181961122 /nfs/dbraw/zinc/96/11/22/181961122.db2.gz YZHBQOPYADIPDM-UHFFFAOYSA-N 0 2 319.364 3.927 40 0 DHABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1Cc1ccccc1C ZINC000014607876 181961125 /nfs/dbraw/zinc/96/11/25/181961125.db2.gz YZHBQOPYADIPDM-UHFFFAOYSA-N 0 2 319.364 3.927 40 0 DHABLN O=C(Oc1ccc(C(=O)c2ccccc2)c(O)c1)c1ccccc1 ZINC000001736042 563895758 /nfs/dbraw/zinc/89/57/58/563895758.db2.gz CNAILFQALPMJFF-UHFFFAOYSA-N 0 2 318.328 3.842 40 0 DHABLN c1ccc2c(c1)Cc1c(-c3n[nH]c4c3Cc3ccccc3-4)n[nH]c1-2 ZINC000005479252 181248000 /nfs/dbraw/zinc/24/80/00/181248000.db2.gz TZMGBRFFKIAYEK-UHFFFAOYSA-N 0 2 310.360 3.942 40 0 DHABLN COc1ccc2[nH]c(C[N@@H+]3CCC[C@H](c4[nH]cc(C)[nH+]4)C3)cc2c1 ZINC000257207745 563789557 /nfs/dbraw/zinc/78/95/57/563789557.db2.gz BJBCZLMOALORBA-AWEZNQCLSA-N 0 2 324.428 3.588 40 0 DHABLN CNc1cccc(CC[C@@H]2CCCC[N@H+]2Cc2ccccn2)[nH+]1 ZINC000257227699 563790927 /nfs/dbraw/zinc/79/09/27/563790927.db2.gz FQMQOAPBKDLIHM-SFHVURJKSA-N 0 2 310.445 3.506 40 0 DHABLN COc1ccc(OC)c2c(Nc3ccc(C(=O)[O-])cc3)cc[nH+]c12 ZINC000040175627 183044278 /nfs/dbraw/zinc/04/42/78/183044278.db2.gz MKPYUBWJWHRRSZ-UHFFFAOYSA-N 0 2 324.336 3.694 40 0 DHABLN CCOc1ccc(CNC(=S)Nc2ccccc2F)cc1 ZINC000225429973 201707326 /nfs/dbraw/zinc/70/73/26/201707326.db2.gz DOKNWIDYZBJSNQ-UHFFFAOYSA-N 0 2 304.390 3.711 40 0 DHABLN Fc1cccc(Cl)c1CSc1nc(C(F)(F)F)n[nH]1 ZINC000016941320 182065147 /nfs/dbraw/zinc/06/51/47/182065147.db2.gz IOZHBOCSRVIWDM-UHFFFAOYSA-N 0 2 311.691 3.908 40 0 DHABLN Cc1nc(C)c(-c2cc(=O)n3[nH]cc(-c4ccccc4)c3n2)s1 ZINC000019560611 182130513 /nfs/dbraw/zinc/13/05/13/182130513.db2.gz FZQSLPPGERNDAE-UHFFFAOYSA-N 0 2 322.393 3.842 40 0 DHABLN CCNc1nc(Nc2cccc(F)c2F)cc(C(F)(F)F)n1 ZINC000319326758 528442547 /nfs/dbraw/zinc/44/25/47/528442547.db2.gz ALJJRJGOJSBISU-UHFFFAOYSA-N 0 2 318.249 3.949 40 0 DHABLN CCNc1nc(Nc2c(F)cccc2F)cc(C(F)(F)F)n1 ZINC000319515229 528443475 /nfs/dbraw/zinc/44/34/75/528443475.db2.gz CVSSVNSBQVOQBO-UHFFFAOYSA-N 0 2 318.249 3.949 40 0 DHABLN Nc1cc(Cl)c(Cl)cc1N1N=C(c2ccccc2)CC1=O ZINC000016478010 182046257 /nfs/dbraw/zinc/04/62/57/182046257.db2.gz HSEQRYUUJWOPMW-UHFFFAOYSA-N 0 2 320.179 3.717 40 0 DHABLN COc1ccc(OC)c2c(Nc3ccccc3C(=O)[O-])cc[nH+]c12 ZINC000078401528 563513034 /nfs/dbraw/zinc/51/30/34/563513034.db2.gz DJYWZLWCVSLUCA-UHFFFAOYSA-N 0 2 324.336 3.694 40 0 DHABLN COCCCn1c(CCCCC(=O)[O-])[nH+]c2cccc(Cl)c21 ZINC000095095651 563529121 /nfs/dbraw/zinc/52/91/21/563529121.db2.gz XYYVDBZISQJSIH-UHFFFAOYSA-N 0 2 324.808 3.524 40 0 DHABLN Cc1nc(NCc2ccc(-c3ccccc3C(=O)[O-])cc2)cc[nH+]1 ZINC000257217510 563790654 /nfs/dbraw/zinc/79/06/54/563790654.db2.gz CZGRMGCBGAGOEN-UHFFFAOYSA-N 0 2 319.364 3.762 40 0 DHABLN CCOc1ccc(CNC(=S)Nc2ccc(F)cc2)cc1 ZINC000225430005 201707318 /nfs/dbraw/zinc/70/73/18/201707318.db2.gz ZGBZATPGMIVDGR-UHFFFAOYSA-N 0 2 304.390 3.711 40 0 DHABLN Cc1c(-c2ccccc2)c(N)c(S)c(=O)n1-c1ccccc1 ZINC000020635016 182240248 /nfs/dbraw/zinc/24/02/48/182240248.db2.gz DJCYUOUAVIZFFM-UHFFFAOYSA-N 0 2 308.406 3.684 40 0 DHABLN Cc1cccc2sc(NS(=O)(=O)c3ccc(F)cc3)nc21 ZINC000000363337 563245288 /nfs/dbraw/zinc/24/52/88/563245288.db2.gz JXXFXIDSSIZQFO-UHFFFAOYSA-N 0 2 322.386 3.545 40 0 DHABLN O=S(c1cc(Cl)ccc1O)c1cc(Cl)ccc1O ZINC000001608799 563287487 /nfs/dbraw/zinc/28/74/87/563287487.db2.gz RTKDHPNYIPCHSF-UHFFFAOYSA-N 0 2 303.166 3.571 40 0 DHABLN O=c1cc(Cc2ccsc2)nc2c(-c3ccccc3)c[nH]n21 ZINC000100776113 563553470 /nfs/dbraw/zinc/55/34/70/563553470.db2.gz PZQGGTKHYIVZMF-UHFFFAOYSA-N 0 2 307.378 3.754 40 0 DHABLN Cc1[nH]n(-c2ccccc2)c(=O)c1-c1nc2ccccc2s1 ZINC000224112054 1019319673 /nfs/dbraw/zinc/31/96/73/1019319673.db2.gz ZDUGOEBNZQGOOH-HNNXBMFYSA-N 0 2 307.378 3.803 40 0 DHABLN COc1cccc2c(Nc3cccc(C(=O)[O-])c3)cc(C)[nH+]c12 ZINC000041495462 563461631 /nfs/dbraw/zinc/46/16/31/563461631.db2.gz IQRUZJJSQACELV-UHFFFAOYSA-N 0 2 308.337 3.994 40 0 DHABLN CC1=NN(c2nc3ccccc3o2)C(=O)C1Cc1ccccc1 ZINC000014607843 563672169 /nfs/dbraw/zinc/67/21/69/563672169.db2.gz SBHOSSHIJKLUSO-UHFFFAOYSA-N 0 2 305.337 3.618 40 0 DHABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1Cc1ccccc1 ZINC000014607843 563672171 /nfs/dbraw/zinc/67/21/71/563672171.db2.gz SBHOSSHIJKLUSO-UHFFFAOYSA-N 0 2 305.337 3.618 40 0 DHABLN Cc1cccc(C(C)(C)C)c1NC(=O)CCc1n[nH]c(=S)o1 ZINC000006491259 181345130 /nfs/dbraw/zinc/34/51/30/181345130.db2.gz HKKYQFSPIDHKDH-UHFFFAOYSA-N 0 2 319.430 3.909 40 0 DHABLN O=c1[nH]c2ccc(Br)cc2c(O)c1-c1ccccc1 ZINC000020428303 563961540 /nfs/dbraw/zinc/96/15/40/563961540.db2.gz OMLREEQSQIWCSI-UHFFFAOYSA-N 0 2 316.154 3.663 40 0 DHABLN CC(C)CC(=O)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000000569136 563267082 /nfs/dbraw/zinc/26/70/82/563267082.db2.gz CAAJCGGUGGAAMG-UHFFFAOYSA-N 0 2 321.229 3.558 40 0 DHABLN OC(c1nc2ccccc2s1)(C(F)(F)F)C(F)(F)F ZINC000001639246 563288794 /nfs/dbraw/zinc/28/87/94/563288794.db2.gz XYYXVJZPTZAGFE-UHFFFAOYSA-N 0 2 301.211 3.609 40 0 DHABLN O=C1CC(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 ZINC000100514335 563632148 /nfs/dbraw/zinc/63/21/48/563632148.db2.gz MCYPSFONYBCDGT-UHFFFAOYSA-N 0 2 319.389 3.951 40 0 DHABLN O=c1cc(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1 ZINC000100514335 563632150 /nfs/dbraw/zinc/63/21/50/563632150.db2.gz MCYPSFONYBCDGT-UHFFFAOYSA-N 0 2 319.389 3.951 40 0 DHABLN Oc1ccccc1-c1nc(-c2cccc(C(F)(F)F)c2)n[nH]1 ZINC000064874547 257129233 /nfs/dbraw/zinc/12/92/33/257129233.db2.gz NEZBCEAAYFFQMT-UHFFFAOYSA-N 0 2 305.259 3.863 40 0 DHABLN CCC(C)(C)[C@@H]1CCc2c(sc3nc(C)n(O)c(=O)c23)C1 ZINC000000800781 563612698 /nfs/dbraw/zinc/61/26/98/563612698.db2.gz OVPBHDVUYGOYIV-SNVBAGLBSA-N 0 2 306.431 3.545 40 0 DHABLN CC(C)(C)C(=O)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000000569135 563267353 /nfs/dbraw/zinc/26/73/53/563267353.db2.gz VLCHDGGDDFQPNZ-UHFFFAOYSA-N 0 2 321.229 3.558 40 0 DHABLN Nc1ccc2nc(Nc3nc4ccc(N)cc4s3)sc2c1 ZINC000000911822 563273252 /nfs/dbraw/zinc/27/32/52/563273252.db2.gz MAXGJDDZCGPFJF-UHFFFAOYSA-N 0 2 313.411 3.814 40 0 DHABLN CCOC(=O)C=C(O)c1c(C)cc(C)c(Br)c1C ZINC000001702382 563292124 /nfs/dbraw/zinc/29/21/24/563292124.db2.gz CFRDPXORGILMBQ-UHFFFAOYSA-N 0 2 313.191 3.510 40 0 DHABLN COc1ccc(C)c2c(Nc3ccccc3C(=O)[O-])cc[nH+]c12 ZINC000078401537 563513135 /nfs/dbraw/zinc/51/31/35/563513135.db2.gz LCTUOIYQRQLABV-UHFFFAOYSA-N 0 2 308.337 3.994 40 0 DHABLN O=c1cc(COc2ccccc2)[nH]n1-c1nc2ccccc2s1 ZINC000014607814 563671936 /nfs/dbraw/zinc/67/19/36/563671936.db2.gz FULDCPTWOYVLKO-UHFFFAOYSA-N 0 2 323.377 3.767 40 0 DHABLN CNc1cccc(CC[C@H]2CCCC[N@H+]2Cc2ccccn2)[nH+]1 ZINC000257227698 563790812 /nfs/dbraw/zinc/79/08/12/563790812.db2.gz FQMQOAPBKDLIHM-GOSISDBHSA-N 0 2 310.445 3.506 40 0 DHABLN O=c1cc(-c2ccccn2)nc2c(-c3ccc(Cl)cc3)c[nH]n21 ZINC000019402409 182121546 /nfs/dbraw/zinc/12/15/46/182121546.db2.gz WHVMASFBRNNTPS-UHFFFAOYSA-N 0 2 322.755 3.817 40 0 DHABLN Cc1cn(C)c([C@H]2CC[N@@H+](Cc3cccc(OC(C)C)c3)C2)[nH+]1 ZINC000257210507 563789878 /nfs/dbraw/zinc/78/98/78/563789878.db2.gz BUYJOULVWLADLA-KRWDZBQOSA-N 0 2 313.445 3.505 40 0 DHABLN Cc1cn(C)c([C@@H]2CC[N@@H+](Cc3cccc(C(F)(F)F)c3)C2)[nH+]1 ZINC000257220301 563790709 /nfs/dbraw/zinc/79/07/09/563790709.db2.gz DKHXYHFKDQLUGA-CQSZACIVSA-N 0 2 323.362 3.737 40 0 DHABLN Cc1ccccc1[C@@H](NC(=O)c1cccnc1)c1ccccc1 ZINC000225429514 201707713 /nfs/dbraw/zinc/70/77/13/201707713.db2.gz LCGZDTQXCDFOKC-IBGZPJMESA-N 0 2 302.377 3.909 40 0 DHABLN Cc1c(Cc2ccccc2)sc2[nH]c(=S)n(C)c(=O)c12 ZINC000036644079 563456562 /nfs/dbraw/zinc/45/65/62/563456562.db2.gz FKLSYWFUHRLAFP-UHFFFAOYSA-N 0 2 302.424 3.557 40 0 DHABLN CCC1(CC)C[C@H](NC(=O)c2cccnc2)c2ccccc2O1 ZINC000225427687 201707804 /nfs/dbraw/zinc/70/78/04/201707804.db2.gz PBQXBMZWFZZLOH-INIZCTEOSA-N 0 2 310.397 3.894 40 0 DHABLN O=S(=O)(Nc1nccs1)c1ccc(C2CCCCC2)cc1 ZINC000004914113 181172316 /nfs/dbraw/zinc/17/23/16/181172316.db2.gz BQPCIELIVMZTTI-UHFFFAOYSA-N 0 2 322.455 3.992 40 0 DHABLN COc1ccccc1-c1cc(=O)n(-c2ccc(Cl)cc2)[nH]1 ZINC000009937326 563354465 /nfs/dbraw/zinc/35/44/65/563354465.db2.gz SSURINNMHZOUIQ-UHFFFAOYSA-N 0 2 300.745 3.907 40 0 DHABLN CCOCCn1c(CCCCC(=O)[O-])[nH+]c2cccc(Cl)c21 ZINC000095095647 563529026 /nfs/dbraw/zinc/52/90/26/563529026.db2.gz XUGFBLRHOOBDDJ-UHFFFAOYSA-N 0 2 324.808 3.524 40 0 DHABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1Cc1ccc(C)cc1 ZINC000014607869 563671868 /nfs/dbraw/zinc/67/18/68/563671868.db2.gz JPAIYYMZXNWQIZ-UHFFFAOYSA-N 0 2 319.364 3.927 40 0 DHABLN CC[C@H](C(=O)c1ccc(-c2ccccc2)cc1)S(=O)(=O)CC ZINC000096518068 563937618 /nfs/dbraw/zinc/93/76/18/563937618.db2.gz BJZNNHNKUDXPGT-QGZVFWFLSA-N 0 2 316.422 3.750 40 0 DHABLN CCC(=C(O)c1ccc(-c2ccccc2)cc1)S(=O)(=O)CC ZINC000096518068 563937619 /nfs/dbraw/zinc/93/76/19/563937619.db2.gz BJZNNHNKUDXPGT-QGZVFWFLSA-N 0 2 316.422 3.750 40 0 DHABLN Cn1c2ccccc2n2c(CCC(=O)[O-])c(-c3ccccc3)[nH+]c12 ZINC000000255152 563413342 /nfs/dbraw/zinc/41/33/42/563413342.db2.gz GJLXSDUQDKZCFE-UHFFFAOYSA-N 0 2 319.364 3.510 40 0 DHABLN