smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cc(Cl)sc1Cl ZINC000032532542 527252541 /nfs/dbraw/zinc/25/25/41/527252541.db2.gz DPXZEGBOVBREJU-UHFFFAOYSA-N 0 2 406.312 4.897 50 0 HJAALN CCOC(=O)c1c2ccc(Br)c(O)c2sc1NC(=O)c1ccccc1 ZINC000000728254 557074222 /nfs/dbraw/zinc/07/42/22/557074222.db2.gz GWZQGMWQQZBPNF-UHFFFAOYSA-N 0 2 420.284 4.798 50 0 HJAALN O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCO[C@H](c2ccccc2)C1 ZINC000027913245 558684585 /nfs/dbraw/zinc/68/45/85/558684585.db2.gz PDCYLFYEWFCIGE-QFIPXVFZSA-N 0 2 405.881 4.785 50 0 HJAALN CCCCn1nc(NS(=O)(=O)c2ccc(F)cc2)c2cc3ccc(C)cc3nc21 ZINC000017027396 558812133 /nfs/dbraw/zinc/81/21/33/558812133.db2.gz DULVFULWYNJVFB-UHFFFAOYSA-N 0 2 412.490 4.633 50 0 HJAALN Cc1ccc(-c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)cc1C ZINC000033276480 559036214 /nfs/dbraw/zinc/03/62/14/559036214.db2.gz UEYAMAPNVLUROJ-UHFFFAOYSA-N 0 2 411.508 4.883 50 0 HJAALN CCCCCCn1c2ccccc2c(O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c1=O ZINC000100658542 559137516 /nfs/dbraw/zinc/13/75/16/559137516.db2.gz RLJHZZHGILCQIO-UHFFFAOYSA-N 0 2 422.569 4.986 50 0 HJAALN Cc1nn([C@H](C)c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)c(C)c1Cl ZINC000002731550 568804959 /nfs/dbraw/zinc/80/49/59/568804959.db2.gz CVRQBCNTYKEJGQ-CQSZACIVSA-N 0 2 413.938 4.603 50 0 HJAALN O=C(NCc1ccccc1)c1ccc2c(c1)[nH]c(=S)n(CCC1=CCCCC1)c2=O ZINC000003043833 568848364 /nfs/dbraw/zinc/84/83/64/568848364.db2.gz ZJDKXHRPTWNLQR-UHFFFAOYSA-N 0 2 419.550 4.506 50 0 HJAALN O=S(=O)(Nc1nc2ccccc2nc1NCCC1=CCCCC1)c1ccccc1 ZINC000003271798 568850401 /nfs/dbraw/zinc/85/04/01/568850401.db2.gz KHSHWMOUVNMUGS-UHFFFAOYSA-N 0 2 408.527 4.733 50 0 HJAALN O=S(=O)(Nc1nc2ccccc2nc1NC1CCCC1)c1ccc2ccccc2c1 ZINC000003289797 568872899 /nfs/dbraw/zinc/87/28/99/568872899.db2.gz ODAFZZMIEQFXJY-UHFFFAOYSA-N 0 2 418.522 4.938 50 0 HJAALN Cc1ccc(NS(=O)(=O)c2cc(-c3noc(C4CCCC4)n3)cs2)c(C)c1 ZINC000035557473 569044733 /nfs/dbraw/zinc/04/47/33/569044733.db2.gz FMXMYYPBEOAXNX-UHFFFAOYSA-N 0 2 403.529 4.873 50 0 HJAALN Cc1cccc(NS(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)cs2)c1 ZINC000065098133 569177014 /nfs/dbraw/zinc/17/70/14/569177014.db2.gz UENWTCPNPHGXNV-UHFFFAOYSA-N 0 2 415.471 4.713 50 0 HJAALN COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(C)c(C)c1 ZINC000006913967 569179805 /nfs/dbraw/zinc/17/98/05/569179805.db2.gz LMKOXBDKIBJJRU-UHFFFAOYSA-N 0 2 401.509 4.619 50 0 HJAALN CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(C)c(Cl)c1 ZINC000007615937 569295793 /nfs/dbraw/zinc/29/57/93/569295793.db2.gz RLUDYQMDTOUFFM-UHFFFAOYSA-N 0 2 409.916 4.841 50 0 HJAALN CCc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1 ZINC000008836440 571123494 /nfs/dbraw/zinc/12/34/94/571123494.db2.gz GTICSUWJLKVVQR-UHFFFAOYSA-N 0 2 422.485 4.876 50 0 HJAALN O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCC[C@@H]1c1ccsc1 ZINC000040110431 571168793 /nfs/dbraw/zinc/16/87/93/571168793.db2.gz UBCGQDDADBYCDR-QGZVFWFLSA-N 0 2 418.565 4.588 50 0 HJAALN CC[NH+](CC)c1ccc([N-]S(=O)(=O)c2ccc(-c3cc(C)no3)s2)c(C)c1 ZINC000009228241 571239419 /nfs/dbraw/zinc/23/94/19/571239419.db2.gz UMIATEXODUADQY-UHFFFAOYSA-N 0 2 405.545 4.667 50 0 HJAALN CCCCn1nc(NS(=O)(=O)c2ccc(F)cc2)c2cc3cccc(C)c3nc21 ZINC000009318732 571247848 /nfs/dbraw/zinc/24/78/48/571247848.db2.gz XBDFBESMXOEYBZ-UHFFFAOYSA-N 0 2 412.490 4.633 50 0 HJAALN CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cccc(F)c1 ZINC000009320509 571248054 /nfs/dbraw/zinc/24/80/54/571248054.db2.gz SJTOJUXPNABTRB-UHFFFAOYSA-N 0 2 405.472 4.532 50 0 HJAALN Cc1ccc(C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1 ZINC000001156298 557214115 /nfs/dbraw/zinc/21/41/15/557214115.db2.gz LREMWNGWFPPYSE-UHFFFAOYSA-N 0 2 404.495 4.791 50 0 HJAALN Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NS(=O)(=O)c1cc(C)ccc1C ZINC000002792072 557764286 /nfs/dbraw/zinc/76/42/86/557764286.db2.gz OUMRGDARVBOWOZ-UHFFFAOYSA-N 0 2 421.925 4.758 50 0 HJAALN COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1cccc(Cl)c1 ZINC000024224858 558592880 /nfs/dbraw/zinc/59/28/80/558592880.db2.gz CRQCGPNTHOLILZ-UHFFFAOYSA-N 0 2 411.104 4.565 50 0 HJAALN COc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1COc1ccc(-c2ccccc2)cc1 ZINC000013961502 558609367 /nfs/dbraw/zinc/60/93/67/558609367.db2.gz KZNCPDBPSXLOOG-FYYLOGMGSA-N 0 2 421.518 4.729 50 0 HJAALN Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)Nc1ccccc1Cl ZINC000001137472 558775337 /nfs/dbraw/zinc/77/53/37/558775337.db2.gz KZXWGCZSCVXBEG-UHFFFAOYSA-N 0 2 422.919 4.550 50 0 HJAALN O=C(c1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000068740915 558864739 /nfs/dbraw/zinc/86/47/39/558864739.db2.gz UKNFITGWTLYKCA-UHFFFAOYSA-N 0 2 422.325 4.542 50 0 HJAALN CCCCn1c(=O)c(C(=O)Nc2nc(-c3ccccc3)cs2)c(O)c2ccccc21 ZINC000100537060 559136265 /nfs/dbraw/zinc/13/62/65/559136265.db2.gz QMTBFDWDVGIVCQ-UHFFFAOYSA-N 0 2 419.506 4.883 50 0 HJAALN Cc1ccc2nc(NC(=O)c3c(O)c4ccccc4n(CCC(C)C)c3=O)sc2c1 ZINC000100658439 559137512 /nfs/dbraw/zinc/13/75/12/559137512.db2.gz GXHGLFTVDAKKCI-UHFFFAOYSA-N 0 2 421.522 4.924 50 0 HJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NC2CCCCC2)c(C)c1 ZINC000005017225 559228585 /nfs/dbraw/zinc/22/85/85/559228585.db2.gz IXTQEXATBSMDTO-UHFFFAOYSA-N 0 2 410.543 4.792 50 0 HJAALN CCCc1cc2c(cc1OC(=O)OC)oc(=O)c(-c1nc3ccccc3s1)c2O ZINC000011865195 559263428 /nfs/dbraw/zinc/26/34/28/559263428.db2.gz UZHASERDDYVOHW-UHFFFAOYSA-N 0 2 411.435 4.873 50 0 HJAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)cc2)c1 ZINC000017248117 560705012 /nfs/dbraw/zinc/70/50/12/560705012.db2.gz MQNIMJCQPGULMQ-UHFFFAOYSA-N 0 2 408.458 4.622 50 0 HJAALN O=c1nc(CSc2ncnc3scc(-c4ccccc4)c32)[nH]c2ccsc21 ZINC000020920214 568650791 /nfs/dbraw/zinc/65/07/91/568650791.db2.gz ZTJHHWXGCODKFV-UHFFFAOYSA-N 0 2 408.533 4.949 50 0 HJAALN O=C(CCCCCn1c(=O)c2sccc2[nH]c1=S)NCCC1=CCCCC1 ZINC000002925555 568817381 /nfs/dbraw/zinc/81/73/81/568817381.db2.gz DTXCAZXEOHIFMB-UHFFFAOYSA-N 0 2 405.589 4.688 50 0 HJAALN C[C@@H]1CCCC[C@H]1NC(=O)C1CCC(Cn2c(=O)c3sccc3[nH]c2=S)CC1 ZINC000002925601 568817452 /nfs/dbraw/zinc/81/74/52/568817452.db2.gz XCXKJLOEFBJUCG-PRLABOORSA-N 0 2 419.616 4.622 50 0 HJAALN CCCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000003268653 568870168 /nfs/dbraw/zinc/87/01/68/568870168.db2.gz RXGCQKKWMXPBLH-UHFFFAOYSA-N 0 2 404.923 4.686 50 0 HJAALN CCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cccnc4s3)cc2)s1 ZINC000004036333 568935545 /nfs/dbraw/zinc/93/55/45/568935545.db2.gz VQZRFCWLDLNJNL-UHFFFAOYSA-N 0 2 401.538 4.783 50 0 HJAALN C[C@@H]1CCC[C@H](NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccccc2)c3=O)[C@@H]1C ZINC000004192254 568950434 /nfs/dbraw/zinc/95/04/34/568950434.db2.gz DLVNGUYTERDIKD-QINHECLXSA-N 0 2 421.566 4.662 50 0 HJAALN COc1ccc(OC)c(S(=O)(=O)Nc2cc(Cl)ccc2N2CCCCCC2)c1 ZINC000008133132 568976200 /nfs/dbraw/zinc/97/62/00/568976200.db2.gz VCORVLJFQDCECM-UHFFFAOYSA-N 0 2 424.950 4.538 50 0 HJAALN Cc1ccc(NS(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)cc1Cl ZINC000035557192 569044747 /nfs/dbraw/zinc/04/47/47/569044747.db2.gz FYHAUSQFVHCTBQ-UHFFFAOYSA-N 0 2 409.920 4.828 50 0 HJAALN CCOc1ccc(-c2csc(C)n2)cc1S(=O)(=O)Nc1cc(C)ccc1OC ZINC000065060306 569164114 /nfs/dbraw/zinc/16/41/14/569164114.db2.gz SQCLCIVSKLHNFN-UHFFFAOYSA-N 0 2 418.540 4.635 50 0 HJAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1)c1cccc(Cl)c1 ZINC000002414397 569397162 /nfs/dbraw/zinc/39/71/62/569397162.db2.gz RQDJTIJCVCFZTK-UHFFFAOYSA-N 0 2 410.886 4.828 50 0 HJAALN CC(C)CCNc1nc2ccccc2nc1NS(=O)(=O)c1cccc(Cl)c1 ZINC000002435318 569399628 /nfs/dbraw/zinc/39/96/28/569399628.db2.gz DMJZLCKNFASYMG-UHFFFAOYSA-N 0 2 404.923 4.542 50 0 HJAALN C[C@@H](Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1)c1cccs1 ZINC000013095395 569408834 /nfs/dbraw/zinc/40/88/34/569408834.db2.gz GBWHEKCUBAJTAM-CQSZACIVSA-N 0 2 410.524 4.665 50 0 HJAALN Cc1cc(-c2ccc(S(=O)(=O)Nc3ccc(Br)c(C)c3)s2)on1 ZINC000008600247 571089895 /nfs/dbraw/zinc/08/98/95/571089895.db2.gz YTMIJQLMAWGLDK-UHFFFAOYSA-N 0 2 413.318 4.583 50 0 HJAALN COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(C)c(Cl)c1 ZINC000008604964 571091625 /nfs/dbraw/zinc/09/16/25/571091625.db2.gz ZRKCTFVZGHHAHC-UHFFFAOYSA-N 0 2 421.927 4.964 50 0 HJAALN CC(C)[C@H](NC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1)c1cccs1 ZINC000040145170 571195314 /nfs/dbraw/zinc/19/53/14/571195314.db2.gz YYTBRXHQBSTPIX-SFHVURJKSA-N 0 2 420.581 4.738 50 0 HJAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3cccc(Cl)c3Cl)nn1C)C2 ZINC000032097270 523019167 /nfs/dbraw/zinc/01/91/67/523019167.db2.gz QCBWSVZNMJASMC-UHFFFAOYSA-N 0 2 418.280 4.568 50 0 HJAALN C[C@@H](NC(=O)Cn1c(COc2ccc(Cl)cc2)nc2ccccc21)c1ccncc1 ZINC000072252873 558651593 /nfs/dbraw/zinc/65/15/93/558651593.db2.gz NFPKKWCOBTZYSV-MRXNPFEDSA-N 0 2 420.900 4.541 50 0 HJAALN COc1ccccc1NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)on2)sc1C ZINC000033299299 559049292 /nfs/dbraw/zinc/04/92/92/559049292.db2.gz GDHOVOLDJUUSFU-UHFFFAOYSA-N 0 2 418.418 4.540 50 0 HJAALN Cc1nn(Cc2cccc(Cl)c2)c(C)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000002804959 560587639 /nfs/dbraw/zinc/58/76/39/560587639.db2.gz CUOKPPJNBTWNRY-UHFFFAOYSA-N 0 2 410.326 4.656 50 0 HJAALN O=S(=O)(Nc1nc2ccccc2nc1NCc1ccccc1Cl)c1ccccc1 ZINC000017207398 560704019 /nfs/dbraw/zinc/70/40/19/560704019.db2.gz FMQCLVOOPXUEOO-UHFFFAOYSA-N 0 2 424.913 4.696 50 0 HJAALN Cc1nc(-n2[nH]c(C)c(Cc3ccc(C)cc3)c2=O)sc1C(=O)N1CCCCCC1 ZINC000101505378 560796732 /nfs/dbraw/zinc/79/67/32/560796732.db2.gz KTIHCPIUVWCYSD-UHFFFAOYSA-N 0 2 424.570 4.567 50 0 HJAALN Cc1cc(C(F)F)nn1[C@H](C)c1nnc(Nc2ccn(Cc3ccccc3)n2)s1 ZINC000002731303 568804934 /nfs/dbraw/zinc/80/49/34/568804934.db2.gz VJUMWBYFMPMHGE-CYBMUJFWSA-N 0 2 415.473 4.578 50 0 HJAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1)c1ccc(Cl)cc1 ZINC000003104102 568855551 /nfs/dbraw/zinc/85/55/51/568855551.db2.gz KBHIERLFMWUFRO-UHFFFAOYSA-N 0 2 410.886 4.828 50 0 HJAALN O=S(=O)(Nc1cnc(-c2ccccc2)nc1)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000012561164 568858507 /nfs/dbraw/zinc/85/85/07/568858507.db2.gz BEXKWEZETALLLT-UHFFFAOYSA-N 0 2 413.808 4.617 50 0 HJAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001233148 568881915 /nfs/dbraw/zinc/88/19/15/568881915.db2.gz HWGHWXQYBKHVPJ-UHFFFAOYSA-N 0 2 404.495 4.791 50 0 HJAALN Cc1nc(-n2[nH]c(C)c(CCC(C)C)c2=O)sc1C(=O)Nc1ccc(F)cc1 ZINC000015671523 568961840 /nfs/dbraw/zinc/96/18/40/568961840.db2.gz ZQEKVKQVOMWHJP-UHFFFAOYSA-N 0 2 402.495 4.631 50 0 HJAALN CCc1ccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)[nH]n3)s2)cc1 ZINC000085664637 569006554 /nfs/dbraw/zinc/00/65/54/569006554.db2.gz PZRNGZUDWSWAIT-UHFFFAOYSA-N 0 2 401.435 4.520 50 0 HJAALN CCc1ccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n[nH]3)s2)cc1 ZINC000085664637 569006555 /nfs/dbraw/zinc/00/65/55/569006555.db2.gz PZRNGZUDWSWAIT-UHFFFAOYSA-N 0 2 401.435 4.520 50 0 HJAALN O=c1c2cc(Cl)cc(F)c2[nH]cc1S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000015829475 569011812 /nfs/dbraw/zinc/01/18/12/569011812.db2.gz IWYSFYNMZMKCHE-UHFFFAOYSA-N 0 2 406.649 4.873 50 0 HJAALN O=C(Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1)C1CCCCC1 ZINC000015862094 569015658 /nfs/dbraw/zinc/01/56/58/569015658.db2.gz NIITWUZCVVNDDH-UHFFFAOYSA-N 0 2 415.540 4.616 50 0 HJAALN CCCCC(=O)Nc1cc2sc(NS(=O)(=O)c3ccccc3)nc2c(C)c1 ZINC000015862136 569015860 /nfs/dbraw/zinc/01/58/60/569015860.db2.gz DUPSWYHKTMKEGK-UHFFFAOYSA-N 0 2 403.529 4.534 50 0 HJAALN CCC[C@@H](Nc1[nH+]c2ccccc2cc1C)c1ccc(C(=O)NCCC(=O)[O-])cc1 ZINC000146533515 569016894 /nfs/dbraw/zinc/01/68/94/569016894.db2.gz KQBQZWBDDOVGRD-HXUWFJFHSA-N 0 2 405.498 4.701 50 0 HJAALN O=S(=O)(Nc1ccccc1-c1cn2c(n1)CCCC2)c1ccccc1C(F)(F)F ZINC000575621429 569039076 /nfs/dbraw/zinc/03/90/76/569039076.db2.gz WYOMZQPTEJUAAX-UHFFFAOYSA-N 0 2 421.444 4.706 50 0 HJAALN Cc1ccc(C)c(NS(=O)(=O)c2cc(-c3noc(C4CCCC4)n3)cs2)c1 ZINC000035557467 569044769 /nfs/dbraw/zinc/04/47/69/569044769.db2.gz INBWFIXYHHPFES-UHFFFAOYSA-N 0 2 403.529 4.873 50 0 HJAALN CCc1ccccc1NS(=O)(=O)c1cc(-c2noc(C3CCCC3)n2)cs1 ZINC000035557402 569044780 /nfs/dbraw/zinc/04/47/80/569044780.db2.gz YYROHRHONUFFEP-UHFFFAOYSA-N 0 2 403.529 4.819 50 0 HJAALN CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(F)(F)F)oc2cc1O ZINC000005444275 569060917 /nfs/dbraw/zinc/06/09/17/569060917.db2.gz LVEGNAJXHOVYKR-UHFFFAOYSA-N 0 2 406.356 4.908 50 0 biogenic HJAALN COC(=O)NC(=O)c1c(C)c(C)sc1NC(=O)c1sc2ccccc2c1Cl ZINC000016689834 569070609 /nfs/dbraw/zinc/07/06/09/569070609.db2.gz BMJQLFIKAMZEEZ-UHFFFAOYSA-N 0 2 422.915 4.982 50 0 HJAALN O=S(=O)(Nc1ccc(F)cc1)c1cc(-c2nc(-c3cccc(F)c3)no2)cs1 ZINC000065098056 569176874 /nfs/dbraw/zinc/17/68/74/569176874.db2.gz BKWHDKQMEDDOEZ-UHFFFAOYSA-N 0 2 419.434 4.544 50 0 HJAALN Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)c1 ZINC000002402224 569395627 /nfs/dbraw/zinc/39/56/27/569395627.db2.gz JTVBVDUHAGFTFO-UHFFFAOYSA-N 0 2 404.495 4.791 50 0 HJAALN O=C(Nc1ccccc1)Nc1ccc2sc(NS(=O)(=O)c3ccccc3)nc2c1 ZINC000013361348 569411861 /nfs/dbraw/zinc/41/18/61/569411861.db2.gz IQHIJBUZKSITFF-UHFFFAOYSA-N 0 2 424.507 4.741 50 0 HJAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccccc1C ZINC000009002252 571209758 /nfs/dbraw/zinc/20/97/58/571209758.db2.gz KGJVTJIWJJJQPE-UHFFFAOYSA-N 0 2 401.509 4.619 50 0 HJAALN Cc1ccc(Cl)cc1NS(=O)(=O)c1cc(C(=O)N2CCCCCC2)cs1 ZINC000045961727 524757255 /nfs/dbraw/zinc/75/72/55/524757255.db2.gz IBINKCHHKMZHBD-UHFFFAOYSA-N 0 2 412.964 4.527 50 0 HJAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1)c1ccccc1 ZINC000000752011 557075554 /nfs/dbraw/zinc/07/55/54/557075554.db2.gz RMFVOAYUDNKBRS-UHFFFAOYSA-N 0 2 410.886 4.828 50 0 HJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 ZINC000001023194 557144160 /nfs/dbraw/zinc/14/41/60/557144160.db2.gz YYRPJFLJYBHQJU-UHFFFAOYSA-N 0 2 408.458 4.622 50 0 HJAALN Cc1cc(C)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1 ZINC000001156498 557214344 /nfs/dbraw/zinc/21/43/44/557214344.db2.gz SHJURSMDCZMNKP-UHFFFAOYSA-N 0 2 404.495 4.791 50 0 HJAALN CCc1ccc2nc(Nc3ncc4c(n3)C[C@H](c3ccccc3)CC4=O)nc(C)c2c1 ZINC000004777056 557597170 /nfs/dbraw/zinc/59/71/70/557597170.db2.gz VRKHWXCJILMKGE-SFHVURJKSA-N 0 2 409.493 4.947 50 0 HJAALN Cc1ccsc1C(=O)Nc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1F ZINC000025132161 558632188 /nfs/dbraw/zinc/63/21/88/558632188.db2.gz FGJQMLGQNLMSTO-UHFFFAOYSA-N 0 2 424.906 4.902 50 0 HJAALN 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Cc1ccc(S(=O)(=O)Nc2ccc([NH+](CC(C)C)CC(C)C)c(C(=O)[O-])c2)cc1 ZINC000033253581 558921795 /nfs/dbraw/zinc/92/17/95/558921795.db2.gz KHDRCNFIJFOUNV-UHFFFAOYSA-N 0 2 418.559 4.612 50 0 HJAALN COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(OC)cc2)N(c2ccccc2)C3=O)cc1 ZINC000004888941 559197766 /nfs/dbraw/zinc/19/77/66/559197766.db2.gz OVQYAMRKGIIDTM-XMMPIXPASA-N 0 2 411.461 4.844 50 0 HJAALN CCCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(OCC)cc2)c1=O ZINC000100707326 559259275 /nfs/dbraw/zinc/25/92/75/559259275.db2.gz ZDLOVZTVVGOEOP-UHFFFAOYSA-N 0 2 408.498 4.938 50 0 HJAALN O=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Br)s1 ZINC000000665539 560725034 /nfs/dbraw/zinc/72/50/34/560725034.db2.gz OUBORLYLCIBGBA-UHFFFAOYSA-N 0 2 420.659 4.984 50 0 HJAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CC(=O)Nc1ccc(C)cc1C ZINC000101505368 560796676 /nfs/dbraw/zinc/79/66/76/560796676.db2.gz QRUMGASVXLWXHG-UHFFFAOYSA-N 0 2 418.522 4.808 50 0 HJAALN CCC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2C(F)(F)F)c1 ZINC000225464975 568640458 /nfs/dbraw/zinc/64/04/58/568640458.db2.gz OTPRMHODSFDBAD-UHFFFAOYSA-N 0 2 409.788 4.891 50 0 HJAALN O=C(/C=C\c1ccc(Cl)cc1)Nc1ccccc1NS(=O)(=O)c1cccs1 ZINC000096405178 568750638 /nfs/dbraw/zinc/75/06/38/568750638.db2.gz NCQJENCEMFTXGQ-XFXZXTDPSA-N 0 2 418.927 4.854 50 0 HJAALN O=S(=O)(Nc1ncnc2sc(-c3ccccc3)cc21)c1ccc(Cl)cc1 ZINC000002641776 568793852 /nfs/dbraw/zinc/79/38/52/568793852.db2.gz MEWNSNYYOUWNNG-UHFFFAOYSA-N 0 2 401.900 4.813 50 0 HJAALN O=C(CCCCn1c(=O)c2sc3ccccc3c2[nH]c1=S)NC1CCCCC1 ZINC000002686839 568800861 /nfs/dbraw/zinc/80/08/61/568800861.db2.gz NXALSDGXGLYOBM-UHFFFAOYSA-N 0 2 415.584 4.893 50 0 HJAALN Cc1nn([C@@H](C)c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)c(C)c1Cl ZINC000002731549 568804922 /nfs/dbraw/zinc/80/49/22/568804922.db2.gz CVRQBCNTYKEJGQ-AWEZNQCLSA-N 0 2 413.938 4.603 50 0 HJAALN Cc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccccc2)c3=O)cc1C ZINC000003630426 568921220 /nfs/dbraw/zinc/92/12/20/568921220.db2.gz DBWQQPQCEBIEKH-UHFFFAOYSA-N 0 2 415.518 4.977 50 0 HJAALN CC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CCC4)o3)s2)cc1 ZINC000065004218 569152362 /nfs/dbraw/zinc/15/23/62/569152362.db2.gz KVIWMSNULTZDPI-UHFFFAOYSA-N 0 2 402.497 4.674 50 0 HJAALN CCOc1ccc2nc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)sc2c1 ZINC000230510456 569359784 /nfs/dbraw/zinc/35/97/84/569359784.db2.gz QGSFJEDNYRWWMT-UHFFFAOYSA-N 0 2 402.419 4.515 50 0 HJAALN O=C1C[C@@H](c2ccncc2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253412693 569366771 /nfs/dbraw/zinc/36/67/71/569366771.db2.gz RSZIQIMEVSHYGG-HNNXBMFYSA-N 0 2 419.820 4.655 50 0 biogenic HJAALN CCc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000002369700 569388693 /nfs/dbraw/zinc/38/86/93/569388693.db2.gz OKUIBGWAPFRCFW-UHFFFAOYSA-N 0 2 422.485 4.876 50 0 HJAALN CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(C)cc1 ZINC000009002248 571209736 /nfs/dbraw/zinc/20/97/36/571209736.db2.gz PQWBHPCEFCIRIY-UHFFFAOYSA-N 0 2 401.509 4.701 50 0 HJAALN CCc1cccc(NS(=O)(=O)c2c(-c3ccc(C)cc3)csc2C(=O)OC)c1 ZINC000009002254 571209789 /nfs/dbraw/zinc/20/97/89/571209789.db2.gz ULCFIOZNMGKDEK-UHFFFAOYSA-N 0 2 415.536 4.873 50 0 HJAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(F)cc1C ZINC000009320685 571248104 /nfs/dbraw/zinc/24/81/04/571248104.db2.gz WSPMFENAEXMIJL-UHFFFAOYSA-N 0 2 419.499 4.758 50 0 HJAALN CCCn1nc(NS(=O)(=O)c2ccc(Cl)cc2)c2cc3cc(C)ccc3nc21 ZINC000009332707 571248826 /nfs/dbraw/zinc/24/88/26/571248826.db2.gz BOQCSEYLCFJNGE-UHFFFAOYSA-N 0 2 414.918 4.757 50 0 HJAALN COc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1ccc(-c2ccccc2)cc1 ZINC000013961505 558609320 /nfs/dbraw/zinc/60/93/20/558609320.db2.gz KZNCPDBPSXLOOG-GMAHTHKFSA-N 0 2 421.518 4.729 50 0 HJAALN O=C(Nc1ccc(C(=O)N2CCc3sccc3[C@H]2c2ccccc2)cc1)C1CC1 ZINC000025898275 558651754 /nfs/dbraw/zinc/65/17/54/558651754.db2.gz YXHCNPJAIDJVCO-JOCHJYFZSA-N 0 2 402.519 4.885 50 0 HJAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2F)c1 ZINC000017206309 558825696 /nfs/dbraw/zinc/82/56/96/558825696.db2.gz ZBJQSBQYADTULJ-UHFFFAOYSA-N 0 2 422.485 4.930 50 0 HJAALN Oc1c(F)cc(-c2nc(-c3cccc(Cn4cnc5ccccc54)c3)no2)cc1F ZINC000097143561 558997048 /nfs/dbraw/zinc/99/70/48/558997048.db2.gz FQDKOBYTQZQGME-UHFFFAOYSA-N 0 2 404.376 4.785 50 0 HJAALN CCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(OCCC)cc2)c1=O ZINC000100658318 559137498 /nfs/dbraw/zinc/13/74/98/559137498.db2.gz SSWRIAOKKKIJRJ-UHFFFAOYSA-N 0 2 408.498 4.938 50 0 HJAALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(OC(F)F)cc2)C1 ZINC000033504638 568514844 /nfs/dbraw/zinc/51/48/44/568514844.db2.gz UCUIBIWUXLFFGQ-PTNGSMBKSA-N 0 2 410.420 4.911 50 0 HJAALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(OC(F)F)cc2)C1 ZINC000033504638 568514845 /nfs/dbraw/zinc/51/48/45/568514845.db2.gz UCUIBIWUXLFFGQ-PTNGSMBKSA-N 0 2 410.420 4.911 50 0 HJAALN CC(C)(C)OC(=O)N1CCC(C(=O)Nc2c(O)c(Cl)cc(Cl)c2Cl)CC1 ZINC000095448227 568612680 /nfs/dbraw/zinc/61/26/80/568612680.db2.gz NVPZLPPCCDQVDT-UHFFFAOYSA-N 0 2 423.724 4.938 50 0 HJAALN O=S(=O)(Nc1cnc(Cl)c(Br)c1)c1cccc(Cl)c1Cl ZINC000095944089 568662846 /nfs/dbraw/zinc/66/28/46/568662846.db2.gz QCCGZZFIPXDGAN-UHFFFAOYSA-N 0 2 416.511 4.605 50 0 HJAALN CCCCN(CC)C(=O)c1ccc2c(c1)[nH]c(=S)n(CCc1ccccc1)c2=O ZINC000012522720 568842150 /nfs/dbraw/zinc/84/21/50/568842150.db2.gz IDYBQWTYVGIBKV-UHFFFAOYSA-N 0 2 409.555 4.564 50 0 HJAALN Cc1cc2c(ncn2C)c(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)c1C ZINC000001385954 568922530 /nfs/dbraw/zinc/92/25/30/568922530.db2.gz LWRLQGBUKSBXGB-UHFFFAOYSA-N 0 2 418.733 4.951 50 0 HJAALN O=c1oc2ccccc2c(O)c1-c1c(-c2ccc(O)cc2)nc2ccc(Cl)cn21 ZINC000524729402 569051542 /nfs/dbraw/zinc/05/15/42/569051542.db2.gz SARXBCUQLKEXKJ-UHFFFAOYSA-N 0 2 404.809 4.839 50 0 biogenic HJAALN CC(C)Sc1nc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2s1 ZINC000064747850 569089056 /nfs/dbraw/zinc/08/90/56/569089056.db2.gz SFYLRIHAMLPWKX-UHFFFAOYSA-N 0 2 400.497 4.876 50 0 HJAALN CSc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000006784534 569120935 /nfs/dbraw/zinc/12/09/35/569120935.db2.gz ZAFYEDWUQPFZQA-UHFFFAOYSA-N 0 2 404.538 4.523 50 0 HJAALN O=C(NC([N-]c1[nH+]c2c(s1)CCCC2)(C(F)(F)F)C(F)(F)F)c1ccccc1 ZINC000009320581 571248080 /nfs/dbraw/zinc/24/80/80/571248080.db2.gz XXOLRFYXAYRQCD-UHFFFAOYSA-N 0 2 423.382 4.685 50 0 HJAALN CCCn1nc(NS(=O)(=O)c2ccc(Cl)cc2)c2cc3cccc(C)c3nc21 ZINC000009332167 571248810 /nfs/dbraw/zinc/24/88/10/571248810.db2.gz QDGQWWMWVNARCO-UHFFFAOYSA-N 0 2 414.918 4.757 50 0 HJAALN COc1cc([C@H]2c3c(-c4ccc(F)cc4)n[nH]c3C(=O)N2c2ccccc2)ccc1O ZINC000009412756 571255993 /nfs/dbraw/zinc/25/59/93/571255993.db2.gz IKISJUQFPCZSOF-QHCPKHFHSA-N 0 2 415.424 4.680 50 0 HJAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(F)c(F)c1 ZINC000045992773 522437216 /nfs/dbraw/zinc/43/72/16/522437216.db2.gz MFWWPEOBMOGGBU-UHFFFAOYSA-N 0 2 423.462 4.589 50 0 HJAALN Cc1cccc2c(C)nc(Nc3ncc4c(n3)C[C@@H](c3ccc(F)cc3)CC4=O)nc12 ZINC000009350974 557838560 /nfs/dbraw/zinc/83/85/60/557838560.db2.gz JMYMSKHUILEJJA-MRXNPFEDSA-N 0 2 413.456 4.832 50 0 HJAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2cccs2)cc1 ZINC000009679548 557848313 /nfs/dbraw/zinc/84/83/13/557848313.db2.gz POHKKJOJPVCJCW-FQEVSTJZSA-N 0 2 419.462 4.658 50 0 HJAALN Cc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)o1 ZINC000012462512 558419327 /nfs/dbraw/zinc/41/93/27/558419327.db2.gz BWSPXRDQMPDHJO-UHFFFAOYSA-N 0 2 416.484 4.552 50 0 HJAALN O=c1nc(CSc2nnc(-c3ccco3)n2C2CCCCC2)[nH]c2ccsc21 ZINC000004492689 558610008 /nfs/dbraw/zinc/61/00/08/558610008.db2.gz HWRDVHFKELQJLT-UHFFFAOYSA-N 0 2 413.528 4.634 50 0 HJAALN Cc1nn(Cc2ccccc2F)c(C)c1NS(=O)(=O)c1ccc(CC(C)C)cc1 ZINC000014233647 558640504 /nfs/dbraw/zinc/64/05/04/558640504.db2.gz KRZYELNGIPYOOE-UHFFFAOYSA-N 0 2 415.534 4.687 50 0 HJAALN Cc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2cc(Cl)c(O)c(Cl)c2)cc1C ZINC000016312358 558785861 /nfs/dbraw/zinc/78/58/61/558785861.db2.gz BEPIJZKPUYAWSC-KRWDZBQOSA-N 0 2 420.296 4.582 50 0 HJAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2NC2CCCCC2)c1 ZINC000016956552 558810079 /nfs/dbraw/zinc/81/00/79/558810079.db2.gz DKSWXPLGHVAQQY-UHFFFAOYSA-N 0 2 410.543 4.792 50 0 HJAALN CC(C)Cn1nc(NS(=O)(=O)c2ccc(Cl)cc2)c2cc3ccccc3nc21 ZINC000016996502 558811354 /nfs/dbraw/zinc/81/13/54/558811354.db2.gz OQZQGPIWHSKTSI-UHFFFAOYSA-N 0 2 414.918 4.695 50 0 HJAALN O=C(c1cnc2ccc(F)cc2c1NCc1ccc(Cl)cc1)N1CCSCC1 ZINC000072328504 558864144 /nfs/dbraw/zinc/86/41/44/558864144.db2.gz OVUVODVYYYSRRO-UHFFFAOYSA-N 0 2 415.921 4.828 50 0 HJAALN Cc1cc(C)cc(-c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)c1 ZINC000033276467 559036237 /nfs/dbraw/zinc/03/62/37/559036237.db2.gz GUGANKRRZNKPBK-UHFFFAOYSA-N 0 2 411.508 4.883 50 0 HJAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CC(=O)Nc1ccc(Cl)cc1 ZINC000101831166 560802920 /nfs/dbraw/zinc/80/29/20/560802920.db2.gz UIMLGDUMQKYXSY-UHFFFAOYSA-N 0 2 424.913 4.844 50 0 HJAALN CC(C)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000013679546 560825332 /nfs/dbraw/zinc/82/53/32/560825332.db2.gz HOZSZMYFVVSQBB-UHFFFAOYSA-N 0 2 400.525 4.925 50 0 HJAALN CCCOc1ccc(C(O)=C2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)cc2)cc1 ZINC000046056652 568425859 /nfs/dbraw/zinc/42/58/59/568425859.db2.gz HWTWWRQPMYGOCI-LJQANCHMSA-N 0 2 423.900 4.932 50 0 HJAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2onc(C)c2C)sc1C ZINC000096323559 568732182 /nfs/dbraw/zinc/73/21/82/568732182.db2.gz UZPDTTLDOQSLTP-UHFFFAOYSA-N 0 2 412.920 4.791 50 0 HJAALN CCOc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1 ZINC000002479159 568774182 /nfs/dbraw/zinc/77/41/82/568774182.db2.gz PQXVQPSXXHAYFM-UHFFFAOYSA-N 0 2 420.494 4.573 50 0 HJAALN Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000002767571 568807638 /nfs/dbraw/zinc/80/76/38/568807638.db2.gz YVDZWOVTGYHEIH-UHFFFAOYSA-N 0 2 410.326 4.656 50 0 HJAALN CCOc1ccc(OCC)c(NS(=O)(=O)c2cc(-c3cc(C)no3)sc2C)c1 ZINC000085651099 569005836 /nfs/dbraw/zinc/00/58/36/569005836.db2.gz MQLWWLRRYDUVJN-UHFFFAOYSA-N 0 2 422.528 4.618 50 0 HJAALN COC(=O)C[C@H](c1ccccc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000085877948 569009655 /nfs/dbraw/zinc/00/96/55/569009655.db2.gz OTSDTXFYHDCDNR-LJQANCHMSA-N 0 2 416.429 4.566 50 0 biogenic HJAALN Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccccc1 ZINC000006373275 569045312 /nfs/dbraw/zinc/04/53/12/569045312.db2.gz UHGYKCSQTXXRHX-UHFFFAOYSA-N 0 2 408.458 4.622 50 0 HJAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccc3nc(SC(C)C)sc3c2)c1 ZINC000064747835 569089159 /nfs/dbraw/zinc/08/91/59/569089159.db2.gz OVBWUPDEZUKSBR-UHFFFAOYSA-N 0 2 424.569 4.615 50 0 HJAALN Cc1noc(-c2ccc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)s2)c1C ZINC000065031372 569157351 /nfs/dbraw/zinc/15/73/51/569157351.db2.gz CUUJIQLXSZIBLK-UHFFFAOYSA-N 0 2 418.418 4.719 50 0 HJAALN Cc1ccc(NS(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)cs2)cc1 ZINC000065098128 569177008 /nfs/dbraw/zinc/17/70/08/569177008.db2.gz VGUHAXHVCRQKLL-UHFFFAOYSA-N 0 2 415.471 4.713 50 0 HJAALN Cc1cn2c(nc(C(C)C)c2S(=O)(=O)Nc2ccccc2C(F)(F)F)s1 ZINC000065183490 569190993 /nfs/dbraw/zinc/19/09/93/569190993.db2.gz HREIGVNJYXSZPP-UHFFFAOYSA-N 0 2 403.451 4.647 50 0 HJAALN O=S(=O)(Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1)c1cccs1 ZINC000208006127 569286886 /nfs/dbraw/zinc/28/68/86/569286886.db2.gz WBASUEZUOHUGFW-UHFFFAOYSA-N 0 2 414.537 4.811 50 0 HJAALN Cc1cc(C)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000002396553 569394502 /nfs/dbraw/zinc/39/45/02/569394502.db2.gz FKEBZHJLRYWZFJ-UHFFFAOYSA-N 0 2 422.485 4.930 50 0 HJAALN O=C1Nc2cc(Cl)ccc2Oc2ccc(NS(=O)(=O)c3cccs3)cc21 ZINC000008961363 571189794 /nfs/dbraw/zinc/18/97/94/571189794.db2.gz XTRIENDKRLOAGX-UHFFFAOYSA-N 0 2 406.872 4.560 50 0 HJAALN CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(F)cc1 ZINC000009645898 571276269 /nfs/dbraw/zinc/27/62/69/571276269.db2.gz CAWLRDGSPFZRMV-UHFFFAOYSA-N 0 2 405.472 4.532 50 0 HJAALN O=C(Nc1ccc(F)c(Cl)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010009719 571294026 /nfs/dbraw/zinc/29/40/26/571294026.db2.gz HYMSZLLMLJDZTG-UHFFFAOYSA-N 0 2 410.879 4.594 50 0 HJAALN O=S(=O)(Nc1ccc2nc([C@H]3CCCO3)[nH]c2c1)c1cc(Cl)ccc1Cl ZINC000044892157 527251795 /nfs/dbraw/zinc/25/17/95/527251795.db2.gz FFTOAGUSWOPZDF-OAHLLOKOSA-N 0 2 412.298 4.522 50 0 HJAALN CCOC(=O)c1c(NS(=O)(=O)c2ccc(F)cc2)sc(C)c1-c1ccccc1 ZINC000001025493 557145098 /nfs/dbraw/zinc/14/50/98/557145098.db2.gz CJWXGEZFGWOFSX-UHFFFAOYSA-N 0 2 419.499 4.840 50 0 HJAALN COC(=O)c1sc(-c2cccs2)cc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000001027848 557145643 /nfs/dbraw/zinc/14/56/43/557145643.db2.gz ZHIBPYLPGLBQFS-UHFFFAOYSA-N 0 2 413.929 4.717 50 0 HJAALN CC(C)c1ccc(S(=O)(=O)Nc2ncccc2OCc2cc(F)cc(F)c2)cc1 ZINC000001043451 557154896 /nfs/dbraw/zinc/15/48/96/557154896.db2.gz HAZLTIUROMCAPT-UHFFFAOYSA-N 0 2 418.465 4.863 50 0 HJAALN Cc1ccc2c(C)nc(Nc3ncc4c(n3)C[C@H](c3ccc(F)cc3)CC4=O)nc2c1 ZINC000004488273 557559022 /nfs/dbraw/zinc/55/90/22/557559022.db2.gz GOAVNVYEYMVDGK-INIZCTEOSA-N 0 2 413.456 4.832 50 0 HJAALN CCc1ccc2nc(Nc3ncc4c(n3)C[C@@H](c3ccccc3)CC4=O)nc(C)c2c1 ZINC000004777057 557597098 /nfs/dbraw/zinc/59/70/98/557597098.db2.gz VRKHWXCJILMKGE-GOSISDBHSA-N 0 2 409.493 4.947 50 0 HJAALN O=c1nc(CSc2nc(C3CCCCC3)n(-c3ccccc3)n2)[nH]c2ccsc21 ZINC000013116075 558516239 /nfs/dbraw/zinc/51/62/39/558516239.db2.gz XBIRCKMPNBKLMW-UHFFFAOYSA-N 0 2 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/nfs/dbraw/zinc/15/69/32/557156932.db2.gz GULUFDCOGAXLEP-UHFFFAOYSA-N 0 2 417.462 4.680 50 0 in-vivo HJAALN Cc1cccc2c(C)nc(Nc3ncc4c(n3)C[C@H](c3ccc(F)cc3)CC4=O)nc12 ZINC000009350973 557838403 /nfs/dbraw/zinc/83/84/03/557838403.db2.gz JMYMSKHUILEJJA-INIZCTEOSA-N 0 2 413.456 4.832 50 0 HJAALN O=S(=O)(Nc1cnc(-c2ccccc2)nc1)c1ccc(Cl)cc1C(F)(F)F ZINC000012631435 558442034 /nfs/dbraw/zinc/44/20/34/558442034.db2.gz OXIDFTPPZZXAFF-UHFFFAOYSA-N 0 2 413.808 4.617 50 0 HJAALN CC[C@]1(C)Cc2ccccc2-c2c1c(=O)n(CCc1ccccc1)c1ncc(S)n12 ZINC000013228213 558527164 /nfs/dbraw/zinc/52/71/64/558527164.db2.gz GBIKHOAJAFLWEL-RUZDIDTESA-N 0 2 415.562 4.918 50 0 HJAALN O=C(C[C@@H]1Sc2ccccc2NC1=O)N1CCc2sccc2[C@@H]1c1ccccc1 ZINC000025897080 558651768 /nfs/dbraw/zinc/65/17/68/558651768.db2.gz UTLHKNODJQDGBS-UNMCSNQZSA-N 0 2 420.559 4.725 50 0 HJAALN O=C(c1c(O)cc(F)cc1F)N1CCC[C@@H]1c1nc(-c2ccc(Cl)cc2)c[nH]1 ZINC000072311485 558784993 /nfs/dbraw/zinc/78/49/93/558784993.db2.gz CBCVHAVPJGRMLO-MRXNPFEDSA-N 0 2 403.816 4.691 50 0 HJAALN CCOc1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccccn2)cc1 ZINC000004623280 558885768 /nfs/dbraw/zinc/88/57/68/558885768.db2.gz PFQJQXFBDWUIMO-XMMPIXPASA-N 0 2 410.477 4.929 50 0 HJAALN O=S(=O)(Nc1cccc(Cl)c1)c1cc(-c2cc(C(F)(F)F)on2)cs1 ZINC000033173686 558901849 /nfs/dbraw/zinc/90/18/49/558901849.db2.gz IXVRAMPBBKUSFX-UHFFFAOYSA-N 0 2 408.810 4.876 50 0 HJAALN Cc1ccc(NS(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)cs2)cc1C ZINC000033173700 558901894 /nfs/dbraw/zinc/90/18/94/558901894.db2.gz YSYPMMJIWVWQLU-UHFFFAOYSA-N 0 2 402.419 4.840 50 0 HJAALN O=S(=O)(Nc1ccc(-c2noc(CCC3CCCC3)n2)cc1)c1cccs1 ZINC000033276466 559036240 /nfs/dbraw/zinc/03/62/40/559036240.db2.gz FSSIDEIUTSYSAS-UHFFFAOYSA-N 0 2 403.529 4.722 50 0 HJAALN Cn1c(=O)c(C2=Nc3ccccc3S[C@H](c3cccs3)C2)c(O)[nH]c1=S ZINC000101767040 560799915 /nfs/dbraw/zinc/79/99/15/560799915.db2.gz CGHKAHQOGWTNSY-AWEZNQCLSA-N 0 2 401.538 4.568 50 0 HJAALN Cn1c(O)c(C2=Nc3ccccc3S[C@H](c3cccs3)C2)c(=O)[nH]c1=S ZINC000101767040 560799916 /nfs/dbraw/zinc/79/99/16/560799916.db2.gz CGHKAHQOGWTNSY-AWEZNQCLSA-N 0 2 401.538 4.568 50 0 HJAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CCC(=O)N1CCC(C)CC1 ZINC000101832886 560802971 /nfs/dbraw/zinc/80/29/71/560802971.db2.gz NZZFQGWYYBQRLV-UHFFFAOYSA-N 0 2 424.570 4.509 50 0 HJAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CCC(=O)Nc1ccc(C)cc1 ZINC000101832873 560802976 /nfs/dbraw/zinc/80/29/76/560802976.db2.gz KHMBIVXWVIYNSM-UHFFFAOYSA-N 0 2 418.522 4.890 50 0 HJAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(C)c(F)c1 ZINC000012414863 568717225 /nfs/dbraw/zinc/71/72/25/568717225.db2.gz WGIFNXWNHKCPEN-UHFFFAOYSA-N 0 2 419.499 4.758 50 0 HJAALN O=C(NCCc1ccccc1)c1ccc2c(c1)[nH]c(=S)n(C1CCCCC1)c2=O ZINC000003631077 568921157 /nfs/dbraw/zinc/92/11/57/568921157.db2.gz VLWFNSTWZDLGBC-UHFFFAOYSA-N 0 2 407.539 4.537 50 0 HJAALN CCc1ccc(S(=O)(=O)Nc2cccc(-c3nc4cccnc4s3)c2)s1 ZINC000004036356 568935555 /nfs/dbraw/zinc/93/55/55/568935555.db2.gz LRKWGDIPEMFQQD-UHFFFAOYSA-N 0 2 401.538 4.783 50 0 HJAALN Cc1nc(N2N=C(C)C(Cc3ccccc3)C2=O)sc1C(=O)Nc1cccc(C)c1 ZINC000015671503 568961892 /nfs/dbraw/zinc/96/18/92/568961892.db2.gz AHIDDHNIGVHWTL-UHFFFAOYSA-N 0 2 418.522 4.803 50 0 HJAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)sc1C(=O)Nc1cccc(C)c1 ZINC000015671503 568961894 /nfs/dbraw/zinc/96/18/94/568961894.db2.gz AHIDDHNIGVHWTL-UHFFFAOYSA-N 0 2 418.522 4.803 50 0 HJAALN Cc1ccc(C)c(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)[nH]n3)s2)c1 ZINC000085664697 569006558 /nfs/dbraw/zinc/00/65/58/569006558.db2.gz FWPBRTSJYMNJCP-UHFFFAOYSA-N 0 2 401.435 4.575 50 0 HJAALN Cc1ccc(C)c(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n[nH]3)s2)c1 ZINC000085664697 569006559 /nfs/dbraw/zinc/00/65/59/569006559.db2.gz FWPBRTSJYMNJCP-UHFFFAOYSA-N 0 2 401.435 4.575 50 0 HJAALN COC(=O)NC(=O)c1c(C)c(C)sc1NC(=O)C(c1ccccc1)c1ccccc1 ZINC000016689831 569070525 /nfs/dbraw/zinc/07/05/25/569070525.db2.gz AJGXDWGTSFUWQE-UHFFFAOYSA-N 0 2 422.506 4.632 50 0 HJAALN CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2ccno2)c1 ZINC000064845224 569108115 /nfs/dbraw/zinc/10/81/15/569108115.db2.gz CLRFRKDXAXMNSA-UHFFFAOYSA-N 0 2 422.528 4.618 50 0 HJAALN CCOc1ccccc1NS(=O)(=O)c1c(C)sc(C)c1-c1onc(C)c1C ZINC000064845864 569108204 /nfs/dbraw/zinc/10/82/04/569108204.db2.gz ZBLZRYWCNGCRJV-UHFFFAOYSA-N 0 2 406.529 4.836 50 0 HJAALN Cc1ccc(-c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)s1 ZINC000065010405 569153576 /nfs/dbraw/zinc/15/35/76/569153576.db2.gz XIBPLXCBDNBHNC-UHFFFAOYSA-N 0 2 403.510 4.636 50 0 HJAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1C ZINC000002275562 569327762 /nfs/dbraw/zinc/32/77/62/569327762.db2.gz PMSFJICQEKGCCX-UHFFFAOYSA-N 0 2 404.495 4.791 50 0 HJAALN Cc1ccc2nc(Nc3ncc4c(n3)C[C@H](c3ccc(F)cc3)CC4=O)nc(C)c2c1 ZINC000002380869 569390741 /nfs/dbraw/zinc/39/07/41/569390741.db2.gz BZHSRMOJCDCXRG-INIZCTEOSA-N 0 2 413.456 4.832 50 0 HJAALN Cc1c(NS(=O)(=O)c2ccc(F)cc2F)cccc1-c1nc2cccnc2s1 ZINC000009403987 571255200 /nfs/dbraw/zinc/25/52/00/571255200.db2.gz UHMMYXUVRSOVHQ-UHFFFAOYSA-N 0 2 417.462 4.746 50 0 HJAALN Cc1ccc2c(C)nc(Nc3ncc4c(n3)C[C@@H](c3ccc(F)cc3)CC4=O)nc2c1 ZINC000004488274 557559225 /nfs/dbraw/zinc/55/92/25/557559225.db2.gz GOAVNVYEYMVDGK-MRXNPFEDSA-N 0 2 413.456 4.832 50 0 HJAALN O=S(=O)(Nc1nc2ccccc2nc1NCc1ccccc1)c1ccc(Cl)cc1 ZINC000009012109 557819180 /nfs/dbraw/zinc/81/91/80/557819180.db2.gz OFLHLLIVVLUQBX-UHFFFAOYSA-N 0 2 424.913 4.696 50 0 HJAALN O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1NS(=O)(=O)c1cccs1 ZINC000023172613 558540143 /nfs/dbraw/zinc/54/01/43/558540143.db2.gz NCQJENCEMFTXGQ-FMIVXFBMSA-N 0 2 418.927 4.854 50 0 HJAALN O=C(Nc1cccc(NS(=O)(=O)c2c(Cl)cccc2Cl)c1)c1ccco1 ZINC000023397278 558556736 /nfs/dbraw/zinc/55/67/36/558556736.db2.gz ZUQZPPJLYOVXBD-UHFFFAOYSA-N 0 2 411.266 4.640 50 0 HJAALN Cc1nn(Cc2ccccc2C)c(C)c1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000017089007 558817635 /nfs/dbraw/zinc/81/76/35/558817635.db2.gz GVSWVTNJCQFNKB-UHFFFAOYSA-N 0 2 411.571 4.955 50 0 HJAALN CCOc1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccccn2)cc1 ZINC000004625152 558888417 /nfs/dbraw/zinc/88/84/17/558888417.db2.gz PFQJQXFBDWUIMO-DEOSSOPVSA-N 0 2 410.477 4.929 50 0 HJAALN C[C@@H](Sc1nc2ccccc2nc1Cc1ccccc1)C(=O)NCc1ccco1 ZINC000033068791 558970504 /nfs/dbraw/zinc/97/05/04/558970504.db2.gz VKWHTEOUMZVGNL-MRXNPFEDSA-N 0 2 403.507 4.611 50 0 HJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2cccs2)c(C)c1 ZINC000017208608 560703989 /nfs/dbraw/zinc/70/39/89/560703989.db2.gz CLHJMUALXPMSGA-UHFFFAOYSA-N 0 2 424.551 4.721 50 0 HJAALN CCc1ccccc1NC(=O)Cc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O ZINC000101831188 560802924 /nfs/dbraw/zinc/80/29/24/560802924.db2.gz FRVWRUBYBGNQSM-UHFFFAOYSA-N 0 2 418.522 4.753 50 0 HJAALN COC(=O)C[C@H](c1ccccc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114089 568693481 /nfs/dbraw/zinc/69/34/81/568693481.db2.gz AAAAWQOPBUPWEV-QGZVFWFLSA-N 0 2 416.429 4.566 50 0 biogenic HJAALN COC(=O)C[C@H](c1ccccc1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114089 568693483 /nfs/dbraw/zinc/69/34/83/568693483.db2.gz AAAAWQOPBUPWEV-QGZVFWFLSA-N 0 2 416.429 4.566 50 0 biogenic HJAALN O=C(c1ccc2c(c1)[nH]c(=S)n(CCC1=CCCCC1)c2=O)N1CCCCCC1 ZINC000003043771 568848248 /nfs/dbraw/zinc/84/82/48/568848248.db2.gz FCQUQDBJHIZZBF-UHFFFAOYSA-N 0 2 411.571 4.966 50 0 HJAALN Cc1ccc(S(=O)(=O)[N-]c2c3[nH+]cn(Cc4ccccc4)c3cc(C)c2C)cc1 ZINC000001385927 568922544 /nfs/dbraw/zinc/92/25/44/568922544.db2.gz CDCUHJPTYIIQEH-UHFFFAOYSA-N 0 2 405.523 4.811 50 0 HJAALN CCCOc1ccc(C(O)=C2CC(=O)Nc3c2c(C)nn3-c2cccc(Cl)c2)cc1 ZINC000035171059 569002192 /nfs/dbraw/zinc/00/21/92/569002192.db2.gz JYJLMIJGOSQJLQ-IBGZPJMESA-N 0 2 423.900 4.932 50 0 HJAALN Cc1ccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)[nH]n3)s2)c(C)c1 ZINC000085664698 569006608 /nfs/dbraw/zinc/00/66/08/569006608.db2.gz PCKJVDJIPFFFTG-UHFFFAOYSA-N 0 2 401.435 4.575 50 0 HJAALN Cc1ccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n[nH]3)s2)c(C)c1 ZINC000085664698 569006609 /nfs/dbraw/zinc/00/66/09/569006609.db2.gz PCKJVDJIPFFFTG-UHFFFAOYSA-N 0 2 401.435 4.575 50 0 HJAALN Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)[nH]n2)s1 ZINC000085664690 569006623 /nfs/dbraw/zinc/00/66/23/569006623.db2.gz NDRBUNYXFHGGHL-UHFFFAOYSA-N 0 2 421.853 4.920 50 0 HJAALN COC(=O)C[C@@H](c1ccccc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000085877942 569009642 /nfs/dbraw/zinc/00/96/42/569009642.db2.gz OTSDTXFYHDCDNR-IBGZPJMESA-N 0 2 416.429 4.566 50 0 biogenic HJAALN COc1ccc(C)cc1NS(=O)(=O)c1c(C)sc(C)c1-c1onc(C)c1C ZINC000064845877 569108237 /nfs/dbraw/zinc/10/82/37/569108237.db2.gz ZMJFMHBRZMAONA-UHFFFAOYSA-N 0 2 406.529 4.755 50 0 HJAALN O=S(=O)(Nc1ccc(F)c(Cl)c1)c1ccc(-c2nnc(C3CCC3)o2)s1 ZINC000064920589 569121246 /nfs/dbraw/zinc/12/12/46/569121246.db2.gz UCNUALJXXYWPFO-UHFFFAOYSA-N 0 2 413.883 4.659 50 0 HJAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)c(F)c2)c1 ZINC000017249788 569276997 /nfs/dbraw/zinc/27/69/97/569276997.db2.gz DCGQIKIPPCPYDG-UHFFFAOYSA-N 0 2 422.485 4.930 50 0 HJAALN C[C@H](CC(=O)Nc1ccccc1NS(=O)(=O)c1cccs1)c1ccccc1 ZINC000040030634 571140796 /nfs/dbraw/zinc/14/07/96/571140796.db2.gz SMUKXHXSGVFHLW-OAHLLOKOSA-N 0 2 400.525 4.681 50 0 HJAALN CCc1ccc(NS(=O)(=O)c2c(-c3ccc(C)cc3)csc2C(=O)OC)cc1 ZINC000009002253 571209747 /nfs/dbraw/zinc/20/97/47/571209747.db2.gz PAODYWBLIAETQB-UHFFFAOYSA-N 0 2 415.536 4.873 50 0 HJAALN CCCCn1nc(NS(=O)(=O)c2ccc(OC)cc2)c2cc3ccc(C)cc3nc21 ZINC000009487772 571262545 /nfs/dbraw/zinc/26/25/45/571262545.db2.gz VPOUBSFLZQEWEH-UHFFFAOYSA-N 0 2 424.526 4.502 50 0 HJAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3cc(Cl)cc(Cl)c3)nn1C)C2 ZINC000032094587 523019479 /nfs/dbraw/zinc/01/94/79/523019479.db2.gz CHGUVSMAJUUZBX-UHFFFAOYSA-N 0 2 418.280 4.568 50 0 HJAALN Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)no1 ZINC000000813362 557088433 /nfs/dbraw/zinc/08/84/33/557088433.db2.gz YOJKVZGSEXCBPP-UHFFFAOYSA-N 0 2 412.496 4.651 50 0 HJAALN O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(-c2cc(C(F)(F)F)on2)s1 ZINC000001040077 557152887 /nfs/dbraw/zinc/15/28/87/557152887.db2.gz PIEMHZVQZOXBAI-UHFFFAOYSA-N 0 2 408.810 4.876 50 0 HJAALN CC(C)CCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000002265537 557332945 /nfs/dbraw/zinc/33/29/45/557332945.db2.gz LWQOZBDYCUCXNK-UHFFFAOYSA-N 0 2 404.923 4.542 50 0 HJAALN CCCCC1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1 ZINC000005028183 557627505 /nfs/dbraw/zinc/62/75/05/557627505.db2.gz QGTASYZOEAUSKE-UHFFFAOYSA-N 0 2 421.588 4.879 50 0 HJAALN CCCc1ccc(CC(=O)Oc2ccc(Br)cc2C(=O)OCC)cc1 ZINC000002918346 557770285 /nfs/dbraw/zinc/77/02/85/557770285.db2.gz BTZKYZJTEQBATH-UHFFFAOYSA-N 0 2 405.288 4.726 50 0 HJAALN CCOC(=O)c1c(C)[nH]c(C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)c1C ZINC000025896820 558651497 /nfs/dbraw/zinc/65/14/97/558651497.db2.gz JTYAATMYRGECRF-NRFANRHFSA-N 0 2 408.523 4.658 50 0 HJAALN O=C(C[C@@H]1Sc2ccccc2NC1=O)N1CCc2sccc2[C@H]1c1ccccc1 ZINC000025897091 558651786 /nfs/dbraw/zinc/65/17/86/558651786.db2.gz UTLHKNODJQDGBS-RBBKRZOGSA-N 0 2 420.559 4.725 50 0 HJAALN O=C(c1cnc2ccc(F)cc2c1NCc1cccc(Cl)c1)N1CCSCC1 ZINC000072328503 558864002 /nfs/dbraw/zinc/86/40/02/558864002.db2.gz NXVXMKAXTPSEBO-UHFFFAOYSA-N 0 2 415.921 4.828 50 0 HJAALN CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)Nc1nnc(C2CC2)s1 ZINC000072404173 558970419 /nfs/dbraw/zinc/97/04/19/558970419.db2.gz HSWYMDPQTKEGSJ-ZDUSSCGKSA-N 0 2 412.342 4.873 50 0 HJAALN Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000004865389 559193761 /nfs/dbraw/zinc/19/37/61/559193761.db2.gz FUBOGCJYAYRPCO-UHFFFAOYSA-N 0 2 406.916 4.763 50 0 HJAALN Cc1cc(-c2csc(S(=O)(=O)Nc3ccc(Br)c(C)c3)c2)on1 ZINC000033290249 568513784 /nfs/dbraw/zinc/51/37/84/568513784.db2.gz LTQSTAUYQHAVKM-UHFFFAOYSA-N 0 2 413.318 4.583 50 0 HJAALN COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccccc3)sc1C2 ZINC000000981612 568760369 /nfs/dbraw/zinc/76/03/69/568760369.db2.gz YAWLYHBWXOVBGG-UHFFFAOYSA-N 0 2 401.285 4.738 50 0 HJAALN O=S(=O)(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1ccc(Cl)cc1 ZINC000002767108 568807624 /nfs/dbraw/zinc/80/76/24/568807624.db2.gz LBUKCTLLIZXLOW-UHFFFAOYSA-N 0 2 416.717 4.692 50 0 HJAALN C[C@H]1CCCC[C@H]1NC(=O)C1CCC(Cn2c(=O)c3sccc3[nH]c2=S)CC1 ZINC000002925600 568817424 /nfs/dbraw/zinc/81/74/24/568817424.db2.gz XCXKJLOEFBJUCG-SLTXQBBLSA-N 0 2 419.616 4.622 50 0 HJAALN O=C(NCc1ccc(F)cc1)c1ccc2c(c1)[nH]c(=S)n(C1CCCCC1)c2=O ZINC000003631083 568921142 /nfs/dbraw/zinc/92/11/42/568921142.db2.gz JKGDZGADERNSRK-UHFFFAOYSA-N 0 2 411.502 4.633 50 0 HJAALN COc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(C2CCCCC2)c3=O)cc1 ZINC000003631081 568921242 /nfs/dbraw/zinc/92/12/42/568921242.db2.gz NMAFQNWUUSXQRE-UHFFFAOYSA-N 0 2 409.511 4.825 50 0 HJAALN CCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1 ZINC000001436660 568957077 /nfs/dbraw/zinc/95/70/77/568957077.db2.gz NLFNQPYKWKZZSD-UHFFFAOYSA-N 0 2 420.494 4.573 50 0 HJAALN O=S(=O)(Nc1cccc(Cl)c1)c1ccc(-c2cc(C(F)(F)F)[nH]n2)s1 ZINC000085664611 569006514 /nfs/dbraw/zinc/00/65/14/569006514.db2.gz VBAZFXJMMFKZPM-UHFFFAOYSA-N 0 2 407.826 4.611 50 0 HJAALN Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)[nH]n2)s1 ZINC000085664618 569006652 /nfs/dbraw/zinc/00/66/52/569006652.db2.gz CJYWTIRTDNUDPK-UHFFFAOYSA-N 0 2 421.853 4.920 50 0 HJAALN Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n[nH]2)s1 ZINC000085664618 569006653 /nfs/dbraw/zinc/00/66/53/569006653.db2.gz CJYWTIRTDNUDPK-UHFFFAOYSA-N 0 2 421.853 4.920 50 0 HJAALN Cc1cccc(NS(=O)(=O)c2cc(-c3noc(C4CCCC4)n3)cs2)c1C ZINC000035557389 569044771 /nfs/dbraw/zinc/04/47/71/569044771.db2.gz YWUBHGYHYIEKPM-UHFFFAOYSA-N 0 2 403.529 4.873 50 0 HJAALN CCCOc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1OCCC ZINC000006623411 569075051 /nfs/dbraw/zinc/07/50/51/569075051.db2.gz JFKHNGBLVXVDHH-UHFFFAOYSA-N 0 2 401.887 4.858 50 0 HJAALN Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(-c2nnc(C3CCC3)o2)s1 ZINC000064920507 569121108 /nfs/dbraw/zinc/12/11/08/569121108.db2.gz HRBJIIMLJRUTJR-UHFFFAOYSA-N 0 2 409.920 4.828 50 0 HJAALN Cc1cc2c(c(=O)n1C)[C@H](c1ccc(-c3ccc(Cl)cc3Cl)o1)CC(=O)O2 ZINC000524735319 569291825 /nfs/dbraw/zinc/29/18/25/569291825.db2.gz RLAOCDQXQVJBCV-ZDUSSCGKSA-N 0 2 404.249 4.702 50 0 HJAALN Cc1ccc(C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000002422173 569398176 /nfs/dbraw/zinc/39/81/76/569398176.db2.gz RGDNEELBTCLQJH-UHFFFAOYSA-N 0 2 422.485 4.930 50 0 HJAALN O=C(c1cccc(NS(=O)(=O)c2cccs2)c1)N1CCC[C@@H]1c1ccsc1 ZINC000040154676 571201731 /nfs/dbraw/zinc/20/17/31/571201731.db2.gz LTNVARRZQCIOAB-QGZVFWFLSA-N 0 2 418.565 4.588 50 0 HJAALN O=C(Nc1cccc(Cl)c1)c1cc(Br)cc(Br)c1O ZINC000000813270 557088409 /nfs/dbraw/zinc/08/84/09/557088409.db2.gz NOBGQGXPNOIMQT-UHFFFAOYSA-N 0 2 405.473 4.823 50 0 HJAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c(C)c1 ZINC000001158089 557215973 /nfs/dbraw/zinc/21/59/73/557215973.db2.gz YXHMXOPVSXRAKF-UHFFFAOYSA-N 0 2 404.495 4.791 50 0 HJAALN O=C(C[C@H]1Sc2ccccc2NC1=O)N1CCc2sccc2[C@H]1c1ccccc1 ZINC000025897097 558651733 /nfs/dbraw/zinc/65/17/33/558651733.db2.gz UTLHKNODJQDGBS-IFMALSPDSA-N 0 2 420.559 4.725 50 0 HJAALN O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCO[C@@H](c3ccccc3)C2)cc1 ZINC000027909391 558684489 /nfs/dbraw/zinc/68/44/89/558684489.db2.gz NSKSTTCISBMVHU-JOCHJYFZSA-N 0 2 401.466 4.544 50 0 HJAALN CCCCOc1ccccc1NS(=O)(=O)c1cc(Br)ccc1F ZINC000004569135 558736951 /nfs/dbraw/zinc/73/69/51/558736951.db2.gz KLFRMWHMTQGYNF-UHFFFAOYSA-N 0 2 402.285 4.568 50 0 HJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccccc2)cc1C ZINC000016956467 558810163 /nfs/dbraw/zinc/81/01/63/558810163.db2.gz DNDFFZITZONMIH-UHFFFAOYSA-N 0 2 418.522 4.660 50 0 HJAALN CCCCc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)cc1 ZINC000017090381 558818991 /nfs/dbraw/zinc/81/89/91/558818991.db2.gz QSWBJIOIMVKMJE-UHFFFAOYSA-N 0 2 415.534 4.831 50 0 HJAALN CCCC(=O)Nc1nc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2s1 ZINC000033116473 558877661 /nfs/dbraw/zinc/87/76/61/558877661.db2.gz UIWAUOSYEYCFON-UHFFFAOYSA-N 0 2 415.949 4.551 50 0 HJAALN CCc1cccc(NS(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)cs2)c1 ZINC000033173708 558901781 /nfs/dbraw/zinc/90/17/81/558901781.db2.gz TTYVWHJNFITGOU-UHFFFAOYSA-N 0 2 402.419 4.785 50 0 HJAALN CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)Nc1nnc(C2CC2)s1 ZINC000072404174 558970506 /nfs/dbraw/zinc/97/05/06/558970506.db2.gz HSWYMDPQTKEGSJ-CYBMUJFWSA-N 0 2 412.342 4.873 50 0 HJAALN COc1ccc(C)cc1NS(=O)(=O)c1cc(-c2nc(C)c(C)s2)sc1C ZINC000033290096 559047082 /nfs/dbraw/zinc/04/70/82/559047082.db2.gz MSZBUAOQIHBPMH-UHFFFAOYSA-N 0 2 408.570 4.915 50 0 HJAALN CC(C)c1ccc(Cc2nnc(NCCc3c[nH]c4ccc(Cl)cc34)[nH]c2=O)cc1 ZINC000004818470 559116205 /nfs/dbraw/zinc/11/62/05/559116205.db2.gz HKJIATGRGMKOQI-UHFFFAOYSA-N 0 2 421.932 4.668 50 0 HJAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CC(=O)Nc1ccccc1 ZINC000101505689 560796727 /nfs/dbraw/zinc/79/67/27/560796727.db2.gz ASLVKTYMOFOYEP-UHFFFAOYSA-N 0 2 424.913 4.844 50 0 HJAALN Cc1nc(N2N=C(C)C(Cc3ccccc3)C2=O)sc1C(=O)Nc1ccc(F)cc1 ZINC000101832285 560802939 /nfs/dbraw/zinc/80/29/39/560802939.db2.gz IWWKQTKYHAYLPF-UHFFFAOYSA-N 0 2 422.485 4.633 50 0 HJAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)sc1C(=O)Nc1ccc(F)cc1 ZINC000101832285 560802940 /nfs/dbraw/zinc/80/29/40/560802940.db2.gz IWWKQTKYHAYLPF-UHFFFAOYSA-N 0 2 422.485 4.633 50 0 HJAALN Cc1cc(F)ccc1S(=O)(=O)Nc1ncnc2scc(-c3ccc(F)cc3)c21 ZINC000002641815 568793791 /nfs/dbraw/zinc/79/37/91/568793791.db2.gz GCNVQLDKNULWPR-UHFFFAOYSA-N 0 2 417.462 4.746 50 0 HJAALN O=C(Cc1nc(=O)c2sc(-c3ccc(Cl)cc3Cl)cc2[nH]1)NC1CCCC1 ZINC000084343563 568946889 /nfs/dbraw/zinc/94/68/89/568946889.db2.gz XCABVFXKDNOKHM-UHFFFAOYSA-N 0 2 422.337 4.560 50 0 HJAALN COc1cccc(NC(=O)c2sc(-n3[nH]c(C)c(CCC(C)C)c3=O)nc2C)c1 ZINC000015671529 568961998 /nfs/dbraw/zinc/96/19/98/568961998.db2.gz KZPGNRJQUKASHI-UHFFFAOYSA-N 0 2 414.531 4.501 50 0 HJAALN O=C(Nc1cccc(Cl)c1)Nc1ccccc1NS(=O)(=O)c1cccs1 ZINC000006147122 569014661 /nfs/dbraw/zinc/01/46/61/569014661.db2.gz ASLMSVLPUIFLIY-UHFFFAOYSA-N 0 2 407.904 4.846 50 0 HJAALN Cc1cc(C)c(NS(=O)(=O)c2ccc(-c3nnc(C4CCC4)o3)s2)c(C)c1 ZINC000064920529 569121049 /nfs/dbraw/zinc/12/10/49/569121049.db2.gz YAMMBGRDLKXBGC-UHFFFAOYSA-N 0 2 403.529 4.792 50 0 HJAALN CCCCn1nc(NS(=O)(=O)c2ccc(C)cc2)c2cc3ccc(C)cc3nc21 ZINC000006800799 569128829 /nfs/dbraw/zinc/12/88/29/569128829.db2.gz KJNBASLQVYKBIU-UHFFFAOYSA-N 0 2 408.527 4.802 50 0 HJAALN Cc1cc(Nc2ccccc2C(=O)[O-])nc(Nc2ccc([NH+]3CCCCC3)cc2)n1 ZINC000170621799 569248537 /nfs/dbraw/zinc/24/85/37/569248537.db2.gz WOCBKNXKPPFANO-UHFFFAOYSA-N 0 2 403.486 4.961 50 0 HJAALN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)s1 ZINC000008961487 571190080 /nfs/dbraw/zinc/19/00/80/571190080.db2.gz FURUKYHPZQRTGG-UHFFFAOYSA-N 0 2 414.508 4.548 50 0 HJAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(C)cc1 ZINC000009002250 571209840 /nfs/dbraw/zinc/20/98/40/571209840.db2.gz ZAZCXFVNVUGBFZ-UHFFFAOYSA-N 0 2 401.509 4.619 50 0 HJAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000012414313 558401864 /nfs/dbraw/zinc/40/18/64/558401864.db2.gz UYIBAUUOXGWYRM-UHFFFAOYSA-N 0 2 421.927 4.964 50 0 HJAALN O=S(=O)(Nc1ccc(Cl)cc1)c1cc(-c2cc(C(F)(F)F)on2)cs1 ZINC000033173688 558901751 /nfs/dbraw/zinc/90/17/51/558901751.db2.gz OSJOFBIHEXKTIS-UHFFFAOYSA-N 0 2 408.810 4.876 50 0 HJAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CCC(=O)Nc1cccc(C)c1 ZINC000101501497 560796606 /nfs/dbraw/zinc/79/66/06/560796606.db2.gz HABHJSAORXOXAQ-UHFFFAOYSA-N 0 2 418.522 4.890 50 0 HJAALN CCn1c(CCc2ccc(NS(=O)(=O)c3cccs3)cc2)nc2ccccc21 ZINC000102813844 560829387 /nfs/dbraw/zinc/82/93/87/560829387.db2.gz ROFXPEXZUJLMCB-UHFFFAOYSA-N 0 2 411.552 4.704 50 0 HJAALN CCc1ccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)cc1 ZINC000020977565 568653977 /nfs/dbraw/zinc/65/39/77/568653977.db2.gz MYKZKSUGXFSLPS-UHFFFAOYSA-N 0 2 402.419 4.785 50 0 HJAALN COC(=O)C[C@@H](c1ccsc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114000 568693713 /nfs/dbraw/zinc/69/37/13/568693713.db2.gz PWSHPGSHAZDNME-HNNXBMFYSA-N 0 2 422.458 4.628 50 0 biogenic HJAALN COC(=O)C[C@@H](c1ccsc1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114000 568693714 /nfs/dbraw/zinc/69/37/14/568693714.db2.gz PWSHPGSHAZDNME-HNNXBMFYSA-N 0 2 422.458 4.628 50 0 biogenic HJAALN O=S(=O)(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1ccc2ccccc2c1 ZINC000002779225 568808200 /nfs/dbraw/zinc/80/82/00/568808200.db2.gz HFCXUKIVEXFCRD-UHFFFAOYSA-N 0 2 415.877 4.678 50 0 HJAALN O=C(CCCCCn1c(=O)c2sccc2[nH]c1=S)NCc1ccccc1Cl ZINC000002925556 568817388 /nfs/dbraw/zinc/81/73/88/568817388.db2.gz APURDGWQDRYINH-UHFFFAOYSA-N 0 2 421.975 4.651 50 0 HJAALN CCOC(=O)c1oc2cc(O)cc(C)c2c(=O)c1-c1csc(-c2ccccc2)n1 ZINC000005957871 568832338 /nfs/dbraw/zinc/83/23/38/568832338.db2.gz NAIIEVGZXKFAMH-UHFFFAOYSA-N 0 2 407.447 4.774 50 0 HJAALN CCOc1cc2[nH]c(=S)n(CCc3c[nH]c4ccccc34)c(=O)c2cc1OCC ZINC000002976526 568832461 /nfs/dbraw/zinc/83/24/61/568832461.db2.gz DOKHOLVSHZMSDX-UHFFFAOYSA-N 0 2 409.511 4.580 50 0 HJAALN CCOc1cc2c(cc1NS(=O)(=O)c1c(Cl)cccc1Cl)O[C@@H](C)C2 ZINC000012605513 568871058 /nfs/dbraw/zinc/87/10/58/568871058.db2.gz MNVONVDIASTCLT-JTQLQIEISA-N 0 2 402.299 4.516 50 0 HJAALN Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccs4)cs3)cc2)no1 ZINC000001895747 569057172 /nfs/dbraw/zinc/05/71/72/569057172.db2.gz JEICDTPVPQPXDS-UHFFFAOYSA-N 0 2 418.525 4.712 50 0 HJAALN CC(C)Sc1nc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2s1 ZINC000064747844 569089059 /nfs/dbraw/zinc/08/90/59/569089059.db2.gz WSWNHVVVZQZUHB-UHFFFAOYSA-N 0 2 400.497 4.876 50 0 HJAALN Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2nnc(C3CCC3)o2)s1 ZINC000064920418 569121136 /nfs/dbraw/zinc/12/11/36/569121136.db2.gz LKPIBRYYRORRGO-UHFFFAOYSA-N 0 2 409.920 4.828 50 0 HJAALN CCc1ccc(NS(=O)(=O)c2c(-c3ccccc3)csc2C(=O)OC)cc1 ZINC000006913956 569179781 /nfs/dbraw/zinc/17/97/81/569179781.db2.gz HQSLYRSPNQHXET-UHFFFAOYSA-N 0 2 401.509 4.565 50 0 aggregator HJAALN Cc1sc2[nH]c(-c3nnc(-c4ccccc4)o3)nc(=O)c2c1-c1ccc(F)cc1 ZINC000170610681 569245483 /nfs/dbraw/zinc/24/54/83/569245483.db2.gz LVBOMLHQUYUEJS-UHFFFAOYSA-N 0 2 404.426 4.816 50 0 HJAALN CCCn1nc(NS(=O)(=O)c2ccc(Cl)cc2)c2cc3ccc(C)cc3nc21 ZINC000009012678 571210880 /nfs/dbraw/zinc/21/08/80/571210880.db2.gz QGDNZFYOYMRCOB-UHFFFAOYSA-N 0 2 414.918 4.757 50 0 HJAALN COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)Nc1cc(C)nc2ccccc21 ZINC000009228210 571239371 /nfs/dbraw/zinc/23/93/71/571239371.db2.gz SJUJZRQFBNEVBC-UHFFFAOYSA-N 0 2 423.494 4.624 50 0 HJAALN CCc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1 ZINC000000682809 521914007 /nfs/dbraw/zinc/91/40/07/521914007.db2.gz SUBUGASKTFOYNN-UHFFFAOYSA-N 0 2 404.495 4.737 50 0 HJAALN Cc1cc(Cl)ccc1NS(=O)(=O)c1cc(C(=O)N2CCCCCC2)cs1 ZINC000045961725 524900263 /nfs/dbraw/zinc/90/02/63/524900263.db2.gz FYWWEXPKVQSFBK-UHFFFAOYSA-N 0 2 412.964 4.527 50 0 HJAALN Cc1noc(-c2csc(S(=O)(=O)Nc3ccc(Br)cc3)c2)c1C ZINC000044922223 526458078 /nfs/dbraw/zinc/45/80/78/526458078.db2.gz WGZIPORLMJPJIZ-UHFFFAOYSA-N 0 2 413.318 4.583 50 0 HJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc4ccccc4c3)cc2)no1 ZINC000001027697 557145636 /nfs/dbraw/zinc/14/56/36/557145636.db2.gz MTXMLLXGBAWACQ-UHFFFAOYSA-N 0 2 422.466 4.581 50 0 HJAALN COc1cc2[nH]c(=S)n(CCSc3ccc(Cl)cc3)c(=O)c2cc1OC ZINC000002348032 557339062 /nfs/dbraw/zinc/33/90/62/557339062.db2.gz PZKYCMABCQMQAM-UHFFFAOYSA-N 0 2 408.932 4.522 50 0 HJAALN CCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccs3)cc21 ZINC000003255094 557465048 /nfs/dbraw/zinc/46/50/48/557465048.db2.gz NZSADHQCMAUMHG-UHFFFAOYSA-N 0 2 407.513 4.951 50 0 HJAALN O=S(=O)(Nc1ccc(-c2nc3ccccc3n2C(F)F)cc1)c1cccs1 ZINC000022197348 558466128 /nfs/dbraw/zinc/46/61/28/558466128.db2.gz JUZWEJUGOYKZKH-UHFFFAOYSA-N 0 2 405.451 4.961 50 0 HJAALN O=C(Nc1ccccc1)c1cc2ccccc2cc1NS(=O)(=O)c1cccs1 ZINC000014901774 558678626 /nfs/dbraw/zinc/67/86/26/558678626.db2.gz XJONHHBHQRNTGE-UHFFFAOYSA-N 0 2 408.504 4.954 50 0 HJAALN Cc1ccc(-c2cc3c(SCC(=O)N(C)c4ccc(F)cc4)nccn3n2)cc1C ZINC000072328554 558864063 /nfs/dbraw/zinc/86/40/63/558864063.db2.gz QALPNRLHLPJBGG-UHFFFAOYSA-N 0 2 420.513 4.907 50 0 HJAALN CCc1ccc(S(=O)(=O)Nc2cc(-c3cccs3)nn2-c2ccccc2)cc1 ZINC000095642072 559087788 /nfs/dbraw/zinc/08/77/88/559087788.db2.gz KJTITGSAONQVPY-UHFFFAOYSA-N 0 2 409.536 4.964 50 0 HJAALN O=S(=O)(Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1)c1ccccc1 ZINC000005332547 560566558 /nfs/dbraw/zinc/56/65/58/560566558.db2.gz FLGPKGFGXIATRM-UHFFFAOYSA-N 0 2 409.898 4.994 50 0 HJAALN Cc1nc(-n2[nH]c(C)c(Cc3ccc(C)cc3)c2=O)sc1C(=O)Nc1ccccc1 ZINC000101505440 560796717 /nfs/dbraw/zinc/79/67/17/560796717.db2.gz KYQXIBVYHYKHCS-UHFFFAOYSA-N 0 2 418.522 4.803 50 0 HJAALN Cc1nc(-n2[nH]c(C)c(CCC(=O)Nc3cccc(C(F)(F)F)c3)c2=O)sc1C ZINC000101833211 560803142 /nfs/dbraw/zinc/80/31/42/560803142.db2.gz QLBTZASTQXFGSB-UHFFFAOYSA-N 0 2 424.448 4.550 50 0 HJAALN CCc1ccc([C@@H]2c3c(=O)nc4[nH]c(C)nn4c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000102542389 560814482 /nfs/dbraw/zinc/81/44/82/560814482.db2.gz BIMBWASQKQHJLV-KRWDZBQOSA-N 0 2 403.486 4.551 50 0 HJAALN COc1ccccc1NC(=O)c1ccc2c(c1)[nH]c(=S)n(C1CCCCC1)c2=O ZINC000003631079 568921199 /nfs/dbraw/zinc/92/11/99/568921199.db2.gz SFFDAAZMLWWPQY-UHFFFAOYSA-N 0 2 409.511 4.825 50 0 HJAALN C[C@@H](c1cccnc1)N1CCN(C(=O)c2cc(-c3ccccc3)cc(Cl)c2O)CC1 ZINC000084661104 568954995 /nfs/dbraw/zinc/95/49/95/568954995.db2.gz DCIJUIWCAIUXQV-KRWDZBQOSA-N 0 2 421.928 4.627 50 0 HJAALN CCCCc1c(C)[nH]n(-c2nc(C)c(C(=O)Nc3cccc(Cl)c3)s2)c1=O ZINC000015671478 568962039 /nfs/dbraw/zinc/96/20/39/568962039.db2.gz DNKCWXRDHVGIMS-UHFFFAOYSA-N 0 2 404.923 4.900 50 0 HJAALN CCOc1ccc(NS(=O)(=O)c2ccc(-c3nnc(C4CCCC4)o3)s2)cc1 ZINC000064920679 569121250 /nfs/dbraw/zinc/12/12/50/569121250.db2.gz DVRGDIROGCFUJZ-UHFFFAOYSA-N 0 2 419.528 4.655 50 0 HJAALN CCOc1ccccc1NS(=O)(=O)c1cc(-c2csc(C)n2)ccc1OCC ZINC000065060290 569164000 /nfs/dbraw/zinc/16/40/00/569164000.db2.gz OZZAUDLGXZKPKZ-UHFFFAOYSA-N 0 2 418.540 4.717 50 0 HJAALN O=S(=O)(Nc1ccccc1)c1cc(-c2nc(-c3ccc(Cl)cc3)no2)cs1 ZINC000065098013 569176885 /nfs/dbraw/zinc/17/68/85/569176885.db2.gz XYKCIBAHIKPVSQ-UHFFFAOYSA-N 0 2 417.899 4.919 50 0 HJAALN CCCCn1nc(NS(=O)(=O)c2ccc(Cl)cc2)c2cc3ccccc3nc21 ZINC000009013462 571210820 /nfs/dbraw/zinc/21/08/20/571210820.db2.gz RQUJDFYUDSDPPL-UHFFFAOYSA-N 0 2 414.918 4.839 50 0 HJAALN Cc1cc(-c2nc3cccnc3s2)ccc1NS(=O)(=O)c1cc(F)ccc1F ZINC000009403968 571255202 /nfs/dbraw/zinc/25/52/02/571255202.db2.gz PQPRIKKBFZVJKS-UHFFFAOYSA-N 0 2 417.462 4.746 50 0 HJAALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3ccc(C(C)C)cc3)s2)on1 ZINC000009688914 571280234 /nfs/dbraw/zinc/28/02/34/571280234.db2.gz GNORZMGENLDUPC-UHFFFAOYSA-N 0 2 420.512 4.504 50 0 HJAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccc(Cl)c(Cl)c3)nn1C)C2 ZINC000032088186 523020821 /nfs/dbraw/zinc/02/08/21/523020821.db2.gz OLWQHQSOYUWCKH-UHFFFAOYSA-N 0 2 418.280 4.568 50 0 HJAALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccccc2OC(F)F)C1 ZINC000006561203 557708155 /nfs/dbraw/zinc/70/81/55/557708155.db2.gz SFYIDGOBRTZHDC-RVDMUPIBSA-N 0 2 410.420 4.911 50 0 HJAALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccccc2OC(F)F)C1 ZINC000006561203 557708156 /nfs/dbraw/zinc/70/81/56/557708156.db2.gz SFYIDGOBRTZHDC-RVDMUPIBSA-N 0 2 410.420 4.911 50 0 HJAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccccc3)nn1-c1ccccc1)C2 ZINC000020745177 558409968 /nfs/dbraw/zinc/40/99/68/558409968.db2.gz XDBWGTVUHLLNBO-UHFFFAOYSA-N 0 2 411.461 4.713 50 0 HJAALN Cc1c(Cl)cccc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000013679649 558566000 /nfs/dbraw/zinc/56/60/00/558566000.db2.gz XWLKEPKXTHSCKJ-UHFFFAOYSA-N 0 2 406.916 4.763 50 0 HJAALN Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1Cl ZINC000013683376 558567963 /nfs/dbraw/zinc/56/79/63/558567963.db2.gz UZTULGXSVWLLLY-UHFFFAOYSA-N 0 2 406.916 4.763 50 0 HJAALN O=c1nc(CN2CCc3ccccc3C2)[nH]c2cc(-c3ccc(Cl)cc3)sc21 ZINC000025573182 558644368 /nfs/dbraw/zinc/64/43/68/558644368.db2.gz BQRCZFMEDYKJAU-UHFFFAOYSA-N 0 2 407.926 4.863 50 0 HJAALN C[C@H]1CCc2c(sc3[nH]c(=S)n(-c4cc(Cl)c(O)c(Cl)c4)c(=O)c32)C1 ZINC000017089501 558818204 /nfs/dbraw/zinc/81/82/04/558818204.db2.gz XIOSJCCYWGFQAB-ZETCQYMHSA-N 0 2 413.351 4.873 50 0 HJAALN Cc1cc(C)cc(NS(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)cs2)c1 ZINC000033173705 558901804 /nfs/dbraw/zinc/90/18/04/558901804.db2.gz IZQVNXRUWZEDLJ-UHFFFAOYSA-N 0 2 402.419 4.840 50 0 HJAALN CCCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccc(Cl)c1 ZINC000005219760 560544354 /nfs/dbraw/zinc/54/43/54/560544354.db2.gz YTYAKTQYQSJGFX-UHFFFAOYSA-N 0 2 404.923 4.686 50 0 HJAALN CCCCc1ccc(S(=O)(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)cc1 ZINC000005598712 560628645 /nfs/dbraw/zinc/62/86/45/560628645.db2.gz AAUXPVDHWCNLPA-UHFFFAOYSA-N 0 2 413.587 4.952 50 0 HJAALN CC(C)CCn1c2ccccc2c(O)c(C(=O)Nc2nc3ccccc3s2)c1=O ZINC000101191245 560788999 /nfs/dbraw/zinc/78/89/99/560788999.db2.gz XRNXOLUAFPYJEL-UHFFFAOYSA-N 0 2 407.495 4.615 50 0 HJAALN COC(=O)C[C@H](c1ccsc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115081 568694537 /nfs/dbraw/zinc/69/45/37/568694537.db2.gz CCQKIALDOBRBLY-QGZVFWFLSA-N 0 2 422.458 4.628 50 0 biogenic HJAALN Oc1c(I)c(Cl)c(Cl)cc1-c1nc2ccccc2[nH]1 ZINC000096563864 568760602 /nfs/dbraw/zinc/76/06/02/568760602.db2.gz HNROQWKZWKKZOX-UHFFFAOYSA-N 0 2 405.022 4.847 50 0 HJAALN CC(C)Oc1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1Cl ZINC000031721515 568929824 /nfs/dbraw/zinc/92/98/24/568929824.db2.gz HONXQMFXKKCNHN-UHFFFAOYSA-N 0 2 410.742 4.752 50 0 HJAALN COc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)s2)cc1Cl ZINC000065004161 569152366 /nfs/dbraw/zinc/15/23/66/569152366.db2.gz QBMWQYVEVSDDFD-UHFFFAOYSA-N 0 2 410.904 4.743 50 0 HJAALN Cc1noc(-c2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)s2)c1C ZINC000065031352 569157327 /nfs/dbraw/zinc/15/73/27/569157327.db2.gz BGJCGNIAEYEZMG-UHFFFAOYSA-N 0 2 402.419 4.840 50 0 HJAALN Cc1cc2c(c(=O)n1C)[C@@H](c1ccc(-c3ccc(Cl)cc3Cl)o1)CC(=O)O2 ZINC000524735318 569291806 /nfs/dbraw/zinc/29/18/06/569291806.db2.gz RLAOCDQXQVJBCV-CYBMUJFWSA-N 0 2 404.249 4.702 50 0 HJAALN O=C1C[C@H](c2ccncc2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253412694 569366670 /nfs/dbraw/zinc/36/66/70/569366670.db2.gz RSZIQIMEVSHYGG-OAHLLOKOSA-N 0 2 419.820 4.655 50 0 biogenic HJAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(C)cc(C)c1 ZINC000009002258 571209864 /nfs/dbraw/zinc/20/98/64/571209864.db2.gz OJJHYMLZHNJTMJ-UHFFFAOYSA-N 0 2 415.536 4.928 50 0 HJAALN O=C1Nc2ccccc2Oc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc21 ZINC000009827904 571286701 /nfs/dbraw/zinc/28/67/01/571286701.db2.gz PXLQJPLDMWHLEU-UHFFFAOYSA-N 0 2 406.872 4.560 50 0 HJAALN C[C@@H](Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000001225209 557248882 /nfs/dbraw/zinc/24/88/82/557248882.db2.gz JTBAALZQLYMVKY-MRXNPFEDSA-N 0 2 404.495 4.604 50 0 HJAALN Cc1ccc(C(=O)NC(Nc2ccc(Cl)cn2)(C(F)(F)F)C(F)(F)F)cc1 ZINC000019944246 558314585 /nfs/dbraw/zinc/31/45/85/558314585.db2.gz IBABFVRHIDMPIV-UHFFFAOYSA-N 0 2 411.733 4.706 50 0 HJAALN Cc1ccc(C(=O)NC([N-]c2ccc(Cl)c[nH+]2)(C(F)(F)F)C(F)(F)F)cc1 ZINC000019944246 558314586 /nfs/dbraw/zinc/31/45/86/558314586.db2.gz IBABFVRHIDMPIV-UHFFFAOYSA-N 0 2 411.733 4.706 50 0 HJAALN COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1ccc(-c2ccccc2)cc1 ZINC000013961504 558609378 /nfs/dbraw/zinc/60/93/78/558609378.db2.gz KZNCPDBPSXLOOG-JTHBVZDNSA-N 0 2 421.518 4.729 50 0 HJAALN CC(=O)Nc1ccc(NC(=O)c2ccccc2-c2ccc(Cn3cccn3)cc2)cc1 ZINC000025894609 558651579 /nfs/dbraw/zinc/65/15/79/558651579.db2.gz UDPVOLUEQNYKOJ-UHFFFAOYSA-N 0 2 410.477 4.809 50 0 HJAALN O=C(c1c(O)cc(F)cc1F)N1CCC[C@H]1c1nc(-c2ccc(Cl)cc2)c[nH]1 ZINC000072311484 558784782 /nfs/dbraw/zinc/78/47/82/558784782.db2.gz CBCVHAVPJGRMLO-INIZCTEOSA-N 0 2 403.816 4.691 50 0 HJAALN CC[C@@H](C)c1ccc(S(=O)(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)cc1 ZINC000017082777 558815084 /nfs/dbraw/zinc/81/50/84/558815084.db2.gz ADFUWVNUKKVHGO-OAHLLOKOSA-N 0 2 403.935 4.899 50 0 HJAALN COC(=O)c1c(NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)sc2c1CCC2 ZINC000017090996 558819555 /nfs/dbraw/zinc/81/95/55/558819555.db2.gz JWMRMYMVPTWAJW-UHFFFAOYSA-N 0 2 417.339 4.845 50 0 HJAALN Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 ZINC000033169046 558898837 /nfs/dbraw/zinc/89/88/37/558898837.db2.gz UNPYGNKPVDSSPZ-UHFFFAOYSA-N 0 2 418.931 4.757 50 0 HJAALN CCc1ccc(NS(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)cs2)cc1 ZINC000033173694 558901868 /nfs/dbraw/zinc/90/18/68/558901868.db2.gz YOBYOBQVCNHLDA-UHFFFAOYSA-N 0 2 402.419 4.785 50 0 HJAALN COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)sc(C)c1-c1cc(C)[nH]n1 ZINC000033306706 559051807 /nfs/dbraw/zinc/05/18/07/559051807.db2.gz AKNHFKKNSROTGH-UHFFFAOYSA-N 0 2 411.936 4.526 50 0 HJAALN O=C1OC(=CNc2n[nH]c(SCc3c(Cl)cccc3Cl)n2)c2ccccc21 ZINC000100403904 559199173 /nfs/dbraw/zinc/19/91/73/559199173.db2.gz WLYNOLOPFCOHQL-NVNXTCNLSA-N 0 2 419.293 4.985 50 0 HJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(C)cc3nc2NCc2ccccc2)cc1 ZINC000005392719 560583043 /nfs/dbraw/zinc/58/30/43/560583043.db2.gz VASVGQQMFVPAPI-UHFFFAOYSA-N 0 2 418.522 4.660 50 0 HJAALN O=S(=O)(Nc1nc2ccc(Cl)cc2s1)c1ccc(Br)cc1 ZINC000000676989 560725049 /nfs/dbraw/zinc/72/50/49/560725049.db2.gz UMCQLLMJTTXCBK-UHFFFAOYSA-N 0 2 403.710 4.513 50 0 HJAALN COC(=O)C[C@H](c1cccs1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096114518 568694260 /nfs/dbraw/zinc/69/42/60/568694260.db2.gz ODYFTNZMXYODHJ-MRXNPFEDSA-N 0 2 422.458 4.628 50 0 biogenic HJAALN Cc1cc(-c2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)nn1C ZINC000002731526 568804954 /nfs/dbraw/zinc/80/49/54/568804954.db2.gz CKNAUHDLLYTKLK-UHFFFAOYSA-N 0 2 420.329 4.542 50 0 HJAALN COc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1 ZINC000263584891 568878348 /nfs/dbraw/zinc/87/83/48/568878348.db2.gz BUZBMPYMFMGKAW-GOSISDBHSA-N 0 2 408.837 4.726 50 0 biogenic HJAALN OC(=CSC(=S)NNc1ncc(C(F)(F)F)cc1Cl)c1ccccc1 ZINC000001397348 568925642 /nfs/dbraw/zinc/92/56/42/568925642.db2.gz IGSLCUVYKWBGJF-UHFFFAOYSA-N 0 2 405.854 4.571 50 0 HJAALN Cc1cc(C)cc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)[nH]n3)s2)c1 ZINC000085664717 569006636 /nfs/dbraw/zinc/00/66/36/569006636.db2.gz SXHRCFOJIXBRSN-UHFFFAOYSA-N 0 2 401.435 4.575 50 0 HJAALN Cc1cc(C)cc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n[nH]3)s2)c1 ZINC000085664717 569006637 /nfs/dbraw/zinc/00/66/37/569006637.db2.gz SXHRCFOJIXBRSN-UHFFFAOYSA-N 0 2 401.435 4.575 50 0 HJAALN O=C(CC1CCCC1)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000015862098 569015691 /nfs/dbraw/zinc/01/56/91/569015691.db2.gz LCDCIPAAAFLFIE-UHFFFAOYSA-N 0 2 415.540 4.616 50 0 HJAALN O=C(Nc1ccccc1Cl)c1cc(Br)cc(Br)c1O ZINC000001606577 569031080 /nfs/dbraw/zinc/03/10/80/569031080.db2.gz FHSUQICSJNEUKE-UHFFFAOYSA-N 0 2 405.473 4.823 50 0 HJAALN O=C1C[C@@H](c2cccnc2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253413853 569366847 /nfs/dbraw/zinc/36/68/47/569366847.db2.gz VVWFFNXZRDYJPX-HNNXBMFYSA-N 0 2 419.820 4.655 50 0 biogenic HJAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cccc(C)c1 ZINC000009002251 571209825 /nfs/dbraw/zinc/20/98/25/571209825.db2.gz RSIWVNQKVWRUOH-UHFFFAOYSA-N 0 2 401.509 4.619 50 0 HJAALN Cc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1cccc2cccnc21 ZINC000001118449 557189029 /nfs/dbraw/zinc/18/90/29/557189029.db2.gz HUNHXNDXXGBEAL-UHFFFAOYSA-N 0 2 417.490 4.596 50 0 HJAALN CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000002384514 557342675 /nfs/dbraw/zinc/34/26/75/557342675.db2.gz AWWLPTYBAKFJLK-UHFFFAOYSA-N 0 2 422.485 4.876 50 0 HJAALN CCOc1ccc2nc(NS(=O)(=O)c3cc(Cl)ccc3Cl)sc2c1 ZINC000005923563 557681151 /nfs/dbraw/zinc/68/11/51/557681151.db2.gz XNDNWMGZUJPWPS-UHFFFAOYSA-N 0 2 403.312 4.803 50 0 HJAALN CSc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000013676977 558564953 /nfs/dbraw/zinc/56/49/53/558564953.db2.gz XZJKYMCTDLOGKZ-UHFFFAOYSA-N 0 2 404.538 4.523 50 0 HJAALN COc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1COc1ccc(-c2ccccc2)cc1 ZINC000013961503 558609361 /nfs/dbraw/zinc/60/93/61/558609361.db2.gz KZNCPDBPSXLOOG-GGAORHGYSA-N 0 2 421.518 4.729 50 0 HJAALN COCCn1c(=O)c2c(nc1SCc1ccc(C)cc1)c(-c1ccccc1)cn2C ZINC000033273996 559034503 /nfs/dbraw/zinc/03/45/03/559034503.db2.gz UJJUPENZCRJMEI-UHFFFAOYSA-N 0 2 419.550 4.649 50 0 HJAALN CCCCn1c2ccccc2c(O)c(C(=O)Nc2nc3ccc(C)cc3s2)c1=O ZINC000100658435 559137486 /nfs/dbraw/zinc/13/74/86/559137486.db2.gz YJZJGJQGDXXPQN-UHFFFAOYSA-N 0 2 407.495 4.678 50 0 HJAALN CCOc1ccc(S(=O)(=O)Nc2c(-c3cccs3)nc3cc(C)ccn32)cc1 ZINC000005171092 559287728 /nfs/dbraw/zinc/28/77/28/559287728.db2.gz AUELALTVHSRJHY-UHFFFAOYSA-N 0 2 413.524 4.571 50 0 HJAALN COC(=O)C[C@H](c1ccsc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114001 568693595 /nfs/dbraw/zinc/69/35/95/568693595.db2.gz PWSHPGSHAZDNME-OAHLLOKOSA-N 0 2 422.458 4.628 50 0 biogenic HJAALN COC(=O)C[C@H](c1ccsc1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114001 568693597 /nfs/dbraw/zinc/69/35/97/568693597.db2.gz PWSHPGSHAZDNME-OAHLLOKOSA-N 0 2 422.458 4.628 50 0 biogenic HJAALN Cc1cc(-c2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)n(C)n1 ZINC000002730670 568804567 /nfs/dbraw/zinc/80/45/67/568804567.db2.gz WEWJUDPNCPZWOX-UHFFFAOYSA-N 0 2 420.329 4.542 50 0 HJAALN O=C(Nc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1F)c1ccccc1 ZINC000031651454 568837325 /nfs/dbraw/zinc/83/73/25/568837325.db2.gz LVKSHUHNGGTLCE-UHFFFAOYSA-N 0 2 404.850 4.532 50 0 HJAALN CCCCN(C)C(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccccc1Cl)c2=O ZINC000012527911 568843771 /nfs/dbraw/zinc/84/37/71/568843771.db2.gz HHDKAEJSZQUKCH-UHFFFAOYSA-N 0 2 415.946 4.633 50 0 HJAALN CCCCC(=O)Nc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1 ZINC000015729313 568979402 /nfs/dbraw/zinc/97/94/02/568979402.db2.gz MQKKPYPKOKDAKS-UHFFFAOYSA-N 0 2 403.529 4.534 50 0 HJAALN Cc1ccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)[nH]n3)s2)cc1Cl ZINC000085664693 569006570 /nfs/dbraw/zinc/00/65/70/569006570.db2.gz WIFOUKVMNNWBDV-UHFFFAOYSA-N 0 2 421.853 4.920 50 0 HJAALN Cc1ccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n[nH]3)s2)cc1Cl ZINC000085664693 569006571 /nfs/dbraw/zinc/00/65/71/569006571.db2.gz WIFOUKVMNNWBDV-UHFFFAOYSA-N 0 2 421.853 4.920 50 0 HJAALN Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)[nH]n2)s1 ZINC000085664620 569006592 /nfs/dbraw/zinc/00/65/92/569006592.db2.gz IDSQERRMGOZYME-UHFFFAOYSA-N 0 2 421.853 4.920 50 0 HJAALN Cc1cccc(C)c1NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)[nH]n2)s1 ZINC000085664631 569006645 /nfs/dbraw/zinc/00/66/45/569006645.db2.gz SSVGGBNTGGIQPU-UHFFFAOYSA-N 0 2 401.435 4.575 50 0 HJAALN Cc1cccc(C)c1NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n[nH]2)s1 ZINC000085664631 569006646 /nfs/dbraw/zinc/00/66/46/569006646.db2.gz SSVGGBNTGGIQPU-UHFFFAOYSA-N 0 2 401.435 4.575 50 0 HJAALN Cc1[nH]n(-c2ccccc2)c(=O)c1SC(F)(F)[C@](F)(Cl)OC(F)(F)F ZINC000001819658 569056201 /nfs/dbraw/zinc/05/62/01/569056201.db2.gz WUNBXKBWLNWSOT-LLVKDONJSA-N 0 2 406.735 4.557 50 0 HJAALN O=C(Cc1ccc(S(=O)(=O)Nc2ccccc2)s1)Nc1ccc(F)cc1Cl ZINC000064919899 569121044 /nfs/dbraw/zinc/12/10/44/569121044.db2.gz LPGDSPCXNBKABU-UHFFFAOYSA-N 0 2 424.906 4.523 50 0 HJAALN CC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3cnc(C4CCC4)o3)s2)c1 ZINC000065004396 569152441 /nfs/dbraw/zinc/15/24/41/569152441.db2.gz LBXFFAMXHXCSCF-UHFFFAOYSA-N 0 2 402.497 4.674 50 0 HJAALN O=S(=O)(Nc1cnn(Cc2ccccc2Cl)c1)c1cc(Cl)ccc1Cl ZINC000002778278 569322557 /nfs/dbraw/zinc/32/25/57/569322557.db2.gz HADDFBPWWWMBBC-UHFFFAOYSA-N 0 2 416.717 4.692 50 0 HJAALN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)s1 ZINC000008961307 571189834 /nfs/dbraw/zinc/18/98/34/571189834.db2.gz JZBHCZGFRITNSS-UHFFFAOYSA-N 0 2 400.481 4.524 50 0 HJAALN CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(C)cc1C ZINC000009646477 571276420 /nfs/dbraw/zinc/27/64/20/571276420.db2.gz GSPOPZJZAOITOJ-UHFFFAOYSA-N 0 2 407.488 4.635 50 0 HJAALN COc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)c(Cl)c1Cl ZINC000001131630 557198716 /nfs/dbraw/zinc/19/87/16/557198716.db2.gz IRVNZBPBXWUEQA-UHFFFAOYSA-N 0 2 400.205 4.822 50 0 HJAALN COc1ccc([C@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccccc2)cc1OC ZINC000004312488 557539676 /nfs/dbraw/zinc/53/96/76/557539676.db2.gz DZSSGHCDRXUWNJ-DEOSSOPVSA-N 0 2 411.461 4.844 50 0 HJAALN O=S(=O)(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1 ZINC000002760241 557758450 /nfs/dbraw/zinc/75/84/50/557758450.db2.gz SDOPUHLXOPNCHR-UHFFFAOYSA-N 0 2 416.717 4.692 50 0 HJAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccccc2)cc1 ZINC000020855100 558417478 /nfs/dbraw/zinc/41/74/78/558417478.db2.gz LUIPEJDHEPNGQM-QFIPXVFZSA-N 0 2 413.433 4.596 50 0 HJAALN CCCOC(=O)c1ccc(Oc2c(=O)c3ccc(O)cc3oc2C(F)(F)F)cc1 ZINC000005738247 560861680 /nfs/dbraw/zinc/86/16/80/560861680.db2.gz HDIKCQXUHIBMJU-UHFFFAOYSA-N 0 2 408.328 4.877 50 0 biogenic HJAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cccc(Cl)c1 ZINC000012414314 568717036 /nfs/dbraw/zinc/71/70/36/568717036.db2.gz TZOODUIBSRYWAQ-UHFFFAOYSA-N 0 2 421.927 4.964 50 0 HJAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccccc1 ZINC000012414866 568717207 /nfs/dbraw/zinc/71/72/07/568717207.db2.gz YKWSWJOPLRHFNG-UHFFFAOYSA-N 0 2 401.509 4.701 50 0 HJAALN Cc1cccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000001388529 568923148 /nfs/dbraw/zinc/92/31/48/568923148.db2.gz SKVSHAMMVRWKNM-UHFFFAOYSA-N 0 2 423.513 4.950 50 0 HJAALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(Cl)c1O ZINC000038165763 568974029 /nfs/dbraw/zinc/97/40/29/568974029.db2.gz MCKYZAHVGJTDLS-XFFZJAGNSA-N 0 2 421.236 4.604 50 0 HJAALN Cc1cccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)[nH]n3)s2)c1C ZINC000085664626 569006587 /nfs/dbraw/zinc/00/65/87/569006587.db2.gz DHPUIGOPKWXYIE-UHFFFAOYSA-N 0 2 401.435 4.575 50 0 HJAALN Cc1cccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n[nH]3)s2)c1C ZINC000085664626 569006588 /nfs/dbraw/zinc/00/65/88/569006588.db2.gz DHPUIGOPKWXYIE-UHFFFAOYSA-N 0 2 401.435 4.575 50 0 HJAALN CC(C)c1ccc(NS(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)cc1 ZINC000035557233 569044722 /nfs/dbraw/zinc/04/47/22/569044722.db2.gz HLDCUIOQOGXFKR-UHFFFAOYSA-N 0 2 403.529 4.990 50 0 HJAALN Cc1ccc(NS(=O)(=O)c2ccc(-c3nnc(C4CCC4)o3)s2)cc1Cl ZINC000064920510 569121101 /nfs/dbraw/zinc/12/11/01/569121101.db2.gz YCKKUBJKSNFTOO-UHFFFAOYSA-N 0 2 409.920 4.828 50 0 HJAALN CCOc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CCC4)o3)s2)cc1 ZINC000065004318 569152416 /nfs/dbraw/zinc/15/24/16/569152416.db2.gz XIHLKOUNZBGCQS-UHFFFAOYSA-N 0 2 404.513 4.870 50 0 HJAALN O=S(=O)(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccc(Cl)nc1Cl ZINC000065530374 569233873 /nfs/dbraw/zinc/23/38/73/569233873.db2.gz FGLZFDHHYOVSOX-UHFFFAOYSA-N 0 2 415.298 4.621 50 0 HJAALN Cc1ccc2nc(Nc3ncc4c(n3)C[C@@H](c3ccc(F)cc3)CC4=O)nc(C)c2c1 ZINC000002380867 569390698 /nfs/dbraw/zinc/39/06/98/569390698.db2.gz BZHSRMOJCDCXRG-MRXNPFEDSA-N 0 2 413.456 4.832 50 0 HJAALN CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cc(C)cc(C)c1 ZINC000009646481 571276424 /nfs/dbraw/zinc/27/64/24/571276424.db2.gz MVMFUVJVLRLHBZ-UHFFFAOYSA-N 0 2 407.488 4.635 50 0 HJAALN CCc1cc2c(=O)c(Oc3ccc(I)cc3)c(C)oc2cc1O ZINC000000630336 557026175 /nfs/dbraw/zinc/02/61/75/557026175.db2.gz NAZCWQUZTDSLIC-UHFFFAOYSA-N 0 2 422.218 4.766 50 0 HJAALN CCOC(=O)c1c(C)oc(-c2ccc(Cl)cc2)c1S(=O)(=O)Nc1ccccc1 ZINC000001047139 557156908 /nfs/dbraw/zinc/15/69/08/557156908.db2.gz CGYGWEVMAIADDI-UHFFFAOYSA-N 0 2 419.886 4.886 50 0 HJAALN CCn1cc(S(=O)(=O)Nc2ccc(-c3nc4ccc(Cl)cc4s3)cc2)cn1 ZINC000033169250 558899034 /nfs/dbraw/zinc/89/90/34/558899034.db2.gz GSJJELYYMQNXJB-UHFFFAOYSA-N 0 2 418.931 4.634 50 0 HJAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(-c3nc(C)c(C)s3)sc2C)c1 ZINC000033169479 558902768 /nfs/dbraw/zinc/90/27/68/558902768.db2.gz WCJBORXQLLVQAZ-UHFFFAOYSA-N 0 2 424.569 4.615 50 0 HJAALN O=c1c2c(nc3[nH]ncn31)nc1c(c2-c2ccccc2)CCC/C1=C\c1ccccc1 ZINC000103635195 559156623 /nfs/dbraw/zinc/15/66/23/559156623.db2.gz IKRHPFHQZQWRQK-NBVRZTHBSA-N 0 2 405.461 4.510 50 0 HJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NC2CCCCC2)cc1C ZINC000017209369 560704060 /nfs/dbraw/zinc/70/40/60/560704060.db2.gz VABSAWOZTNIQTM-UHFFFAOYSA-N 0 2 410.543 4.792 50 0 HJAALN Cc1nn(-c2ccc(Cl)cc2)c(C)c1S(=O)(=O)Nc1ccc(F)c(Cl)c1 ZINC000096357187 568738675 /nfs/dbraw/zinc/73/86/75/568738675.db2.gz KVXIUHINECNWLH-UHFFFAOYSA-N 0 2 414.289 4.736 50 0 HJAALN Cc1ccc(C(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)cc1 ZINC000015862092 569015631 /nfs/dbraw/zinc/01/56/31/569015631.db2.gz RPIQIPBBKMXZBA-UHFFFAOYSA-N 0 2 423.519 4.658 50 0 HJAALN COC(=O)NC(=O)c1c(C)c(C)sc1NC(=O)c1ccc(Cc2ccccc2)cc1 ZINC000016689832 569070654 /nfs/dbraw/zinc/07/06/54/569070654.db2.gz YXOPMKUZSINVGE-UHFFFAOYSA-N 0 2 422.506 4.704 50 0 HJAALN C[C@@H]1CCC[C@@H](NC(=O)c2ccc3c(c2)[nH]c(=S)n(C2CCCCC2)c3=O)[C@H]1C ZINC000334158723 571050371 /nfs/dbraw/zinc/05/03/71/571050371.db2.gz QEMPFZUUBGDTRZ-ZRGWGRIASA-N 0 2 413.587 4.745 50 0 HJAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(C)c(C)c1 ZINC000009002255 571209799 /nfs/dbraw/zinc/20/97/99/571209799.db2.gz MRSFNUWGMJFMSR-UHFFFAOYSA-N 0 2 415.536 4.928 50 0 HJAALN CCCc1ccc(S(=O)(=O)Nc2ncccc2OCc2cc(F)cc(F)c2)cc1 ZINC000001043450 557154958 /nfs/dbraw/zinc/15/49/58/557154958.db2.gz WJSUJZNZLITJRA-UHFFFAOYSA-N 0 2 418.465 4.692 50 0 HJAALN Cc1c[nH+]c([N-]C(NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(F)(F)F)s1 ZINC000002050291 557300605 /nfs/dbraw/zinc/30/06/05/557300605.db2.gz PQDDJDWXTMQJKP-UHFFFAOYSA-N 0 2 417.762 4.768 50 0 HJAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1F ZINC000002376831 557342058 /nfs/dbraw/zinc/34/20/58/557342058.db2.gz JETKMUONIKYGPL-UHFFFAOYSA-N 0 2 408.458 4.622 50 0 HJAALN CCOc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)c(C)s2)sc1C ZINC000033290089 559047075 /nfs/dbraw/zinc/04/70/75/559047075.db2.gz RGHHHYSSCWZOFQ-UHFFFAOYSA-N 0 2 408.570 4.996 50 0 HJAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1C ZINC000101501644 560796613 /nfs/dbraw/zinc/79/66/13/560796613.db2.gz NSBJNKTXDXALQJ-UHFFFAOYSA-N 0 2 418.522 4.890 50 0 HJAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(Cl)c1)c1ccccc1 ZINC000003169283 560893316 /nfs/dbraw/zinc/89/33/16/560893316.db2.gz FYVVGMMVCLWIBG-UHFFFAOYSA-N 0 2 410.886 4.828 50 0 HJAALN Cc1[nH]nc(-c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)s2)c1C ZINC000020991956 568656075 /nfs/dbraw/zinc/65/60/75/568656075.db2.gz HGFZOUDSSBWGJS-UHFFFAOYSA-N 0 2 401.435 4.575 50 0 HJAALN COC(=O)C[C@@H](c1ccsc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115080 568694605 /nfs/dbraw/zinc/69/46/05/568694605.db2.gz CCQKIALDOBRBLY-KRWDZBQOSA-N 0 2 422.458 4.628 50 0 biogenic HJAALN C[C@@H](NC(=O)c1ccc(Cn2c(=O)c3sccc3[nH]c2=S)cc1)c1ccccc1 ZINC000002932463 568818497 /nfs/dbraw/zinc/81/84/97/568818497.db2.gz AJJBGZJAGZSMJI-CQSZACIVSA-N 0 2 421.547 4.660 50 0 HJAALN O=C(Nc1ccc(F)cc1)c1ccc2c(=O)n(CCc3ccccc3)c(=S)[nH]c2c1 ZINC000003631197 568921469 /nfs/dbraw/zinc/92/14/69/568921469.db2.gz AOVAKHGPYGADQW-UHFFFAOYSA-N 0 2 419.481 4.693 50 0 HJAALN Cc1cc(NC(=O)c2ccccc2)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000015862139 569015789 /nfs/dbraw/zinc/01/57/89/569015789.db2.gz KPZXNLMIXWSMAP-UHFFFAOYSA-N 0 2 423.519 4.658 50 0 HJAALN CCCc1ccc(S(=O)(=O)Nc2ccn(Cc3cccc4ccccc43)n2)cc1 ZINC000006502321 569061676 /nfs/dbraw/zinc/06/16/76/569061676.db2.gz QRYPNXWBRZEJLI-UHFFFAOYSA-N 0 2 405.523 4.838 50 0 HJAALN Cc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(Br)c(C)c3)s2)o1 ZINC000065003875 569152288 /nfs/dbraw/zinc/15/22/88/569152288.db2.gz SWGUDIHOSYVHGY-UHFFFAOYSA-N 0 2 413.318 4.583 50 0 HJAALN O=C1C[C@H](c2cccnc2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253413854 569366895 /nfs/dbraw/zinc/36/68/95/569366895.db2.gz VVWFFNXZRDYJPX-OAHLLOKOSA-N 0 2 419.820 4.655 50 0 biogenic HJAALN CN1c2ccccc2Oc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2C1=O ZINC000008961045 571189402 /nfs/dbraw/zinc/18/94/02/571189402.db2.gz FVVJZUPFRSKDQG-UHFFFAOYSA-N 0 2 420.899 4.585 50 0 HJAALN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)s1 ZINC000008961302 571189719 /nfs/dbraw/zinc/18/97/19/571189719.db2.gz JGNSHISTEWGDJU-UHFFFAOYSA-N 0 2 414.508 4.778 50 0 HJAALN O=C([O-])c1cc([NH+]2CCCCCC2)ccc1NC(=O)c1ccc(Br)cc1 ZINC000045967587 526348631 /nfs/dbraw/zinc/34/86/31/526348631.db2.gz CJPOPOXIKVFWJD-UHFFFAOYSA-N 0 2 417.303 4.780 50 0 HJAALN CC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cccs1)cc2Br ZINC000001128689 557196939 /nfs/dbraw/zinc/19/69/39/557196939.db2.gz WUTASDSJGDMSIZ-UHFFFAOYSA-N 0 2 414.302 4.569 50 0 HJAALN CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cccs1)c1ccccc21 ZINC000002184852 557323994 /nfs/dbraw/zinc/32/39/94/557323994.db2.gz KIXAUXPLUIXLCF-UHFFFAOYSA-N 0 2 415.492 4.933 50 0 HJAALN COc1ccc(OC)c(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c1 ZINC000002858332 557408475 /nfs/dbraw/zinc/40/84/75/557408475.db2.gz VWIAZHXHMJORJA-UHFFFAOYSA-N 0 2 419.886 4.950 50 0 HJAALN COc1ccc(CCn2c(=O)c3c4c(sc3[nH]c2=S)C[C@@H](C)CC4)cc1OC ZINC000003886690 557502899 /nfs/dbraw/zinc/50/28/99/557502899.db2.gz HHRDLHJFYAYKQB-LBPRGKRZSA-N 0 2 416.568 4.505 50 0 HJAALN O=C(Nc1ccc(Cl)cc1)Nc1ccccc1NS(=O)(=O)c1cccs1 ZINC000006147119 557691286 /nfs/dbraw/zinc/69/12/86/557691286.db2.gz HPOIRMBDKLZAMR-UHFFFAOYSA-N 0 2 407.904 4.846 50 0 HJAALN Cc1ccc(C)c(S(=O)(=O)Nc2ccn(Cc3c(Cl)cccc3Cl)n2)c1 ZINC000002792203 557764273 /nfs/dbraw/zinc/76/42/73/557764273.db2.gz WVOWTZBPAOKWRE-UHFFFAOYSA-N 0 2 410.326 4.656 50 0 HJAALN COc1ccc([C@@H]2CCCN2C(=O)Cc2nc(-c3cccs3)oc2C)cc1OC ZINC000025879128 558651560 /nfs/dbraw/zinc/65/15/60/558651560.db2.gz SKMMQNONVOBRQT-KRWDZBQOSA-N 0 2 412.511 4.635 50 0 HJAALN COc1cccc(NS(=O)(=O)c2cc(-c3nc(C(C)(C)C)cs3)cs2)c1 ZINC000033297759 559047579 /nfs/dbraw/zinc/04/75/79/559047579.db2.gz JWUQIHXDVGVYRP-UHFFFAOYSA-N 0 2 408.570 4.979 50 0 HJAALN Cc1cc(C)cc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccco2)c3=O)c1 ZINC000011409964 559072460 /nfs/dbraw/zinc/07/24/60/559072460.db2.gz OPWQKIAUQAPWOX-UHFFFAOYSA-N 0 2 405.479 4.570 50 0 HJAALN Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000005067097 559240066 /nfs/dbraw/zinc/24/00/66/559240066.db2.gz NEVDPLWCQHARSI-UHFFFAOYSA-N 0 2 408.458 4.622 50 0 HJAALN CCCCc1ccc(N2C(=O)[C@@H]3C(c4ccc(Cl)cc4Cl)=NO[C@@H]3C2=O)cc1 ZINC000101278603 560790409 /nfs/dbraw/zinc/79/04/09/560790409.db2.gz VIVPJXUFFPSJCD-MJGOQNOKSA-N 0 2 417.292 4.629 50 0 HJAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1 ZINC000101501950 560796599 /nfs/dbraw/zinc/79/65/99/560796599.db2.gz DPXMUGPCZJSWAK-UHFFFAOYSA-N 0 2 404.495 4.581 50 0 HJAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CC(=O)Nc1ccc(C)c(C)c1 ZINC000101505393 560796701 /nfs/dbraw/zinc/79/67/01/560796701.db2.gz FQYOUVQJTVKWBQ-UHFFFAOYSA-N 0 2 418.522 4.808 50 0 HJAALN Cc1nc(N2N=C(C)C(Cc3ccccc3)C2=O)sc1C(=O)Nc1ccccc1F ZINC000101832293 560802894 /nfs/dbraw/zinc/80/28/94/560802894.db2.gz WQWCUPUSCZDQCC-UHFFFAOYSA-N 0 2 422.485 4.633 50 0 HJAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)sc1C(=O)Nc1ccccc1F ZINC000101832293 560802895 /nfs/dbraw/zinc/80/28/95/560802895.db2.gz WQWCUPUSCZDQCC-UHFFFAOYSA-N 0 2 422.485 4.633 50 0 HJAALN Cc1cc(C(F)F)nn1[C@@H](C)c1nnc(Nc2ccn(Cc3ccccc3)n2)s1 ZINC000002731302 568804831 /nfs/dbraw/zinc/80/48/31/568804831.db2.gz VJUMWBYFMPMHGE-ZDUSSCGKSA-N 0 2 415.473 4.578 50 0 HJAALN C[C@H]1CCCC[C@@H]1NC(=O)C1CCC(Cn2c(=O)c3sccc3[nH]c2=S)CC1 ZINC000002925602 568817457 /nfs/dbraw/zinc/81/74/57/568817457.db2.gz XCXKJLOEFBJUCG-LBDPXKHJSA-N 0 2 419.616 4.622 50 0 HJAALN Cc1ccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)[nH]n3)s2)cc1C ZINC000085664708 569006583 /nfs/dbraw/zinc/00/65/83/569006583.db2.gz FNAYOUAMIATIBA-UHFFFAOYSA-N 0 2 401.435 4.575 50 0 HJAALN Cc1ccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n[nH]3)s2)cc1C ZINC000085664708 569006584 /nfs/dbraw/zinc/00/65/84/569006584.db2.gz FNAYOUAMIATIBA-UHFFFAOYSA-N 0 2 401.435 4.575 50 0 HJAALN Cc1noc(C)c1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1C(F)(F)F ZINC000089532555 569069922 /nfs/dbraw/zinc/06/99/22/569069922.db2.gz PAEQDAKYEPFNQN-UHFFFAOYSA-N 0 2 412.389 4.903 50 0 HJAALN CCc1cc2c(=O)c(-c3cc4c(cc3C)OCCO4)c(C(F)(F)F)oc2cc1O ZINC000005667174 557667473 /nfs/dbraw/zinc/66/74/73/557667473.db2.gz NSOIAKTUHGHIGT-UHFFFAOYSA-N 0 2 406.356 4.826 50 0 HJAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2cccs2)cc1 ZINC000009679547 557848366 /nfs/dbraw/zinc/84/83/66/557848366.db2.gz POHKKJOJPVCJCW-HXUWFJFHSA-N 0 2 419.462 4.658 50 0 HJAALN O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCO[C@H](c3ccccc3)C2)cc1 ZINC000027909397 558684531 /nfs/dbraw/zinc/68/45/31/558684531.db2.gz NSKSTTCISBMVHU-QFIPXVFZSA-N 0 2 401.466 4.544 50 0 HJAALN COc1ccc(C(C)(C)C)cc1NS(=O)(=O)c1c(C)nn(-c2ccccc2)c1C ZINC000017089649 558818304 /nfs/dbraw/zinc/81/83/04/558818304.db2.gz UQPOJDKFGMEAQX-UHFFFAOYSA-N 0 2 413.543 4.596 50 0 HJAALN C[C@@H](Nc1c(C(=O)N2CCSCC2)cnc2ccc(F)cc21)c1ccc(F)cc1 ZINC000072328516 558864035 /nfs/dbraw/zinc/86/40/35/558864035.db2.gz WAKRQLWNRBBBSE-CQSZACIVSA-N 0 2 413.493 4.875 50 0 HJAALN CCn1c(CCc2cccc(NS(=O)(=O)c3cccs3)c2)nc2ccccc21 ZINC000033116543 558877638 /nfs/dbraw/zinc/87/76/38/558877638.db2.gz AHZDHSBZDMVKLU-UHFFFAOYSA-N 0 2 411.552 4.704 50 0 HJAALN CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)c2)on1 ZINC000033169540 558902939 /nfs/dbraw/zinc/90/29/39/558902939.db2.gz QVGJBMUTTKDVST-UHFFFAOYSA-N 0 2 402.419 4.785 50 0 HJAALN CCOc1ccccc1NS(=O)(=O)c1ccccc1-c1nc(-c2ccccc2)no1 ZINC000033307004 559051898 /nfs/dbraw/zinc/05/18/98/559051898.db2.gz GATPVJSUXFRORJ-UHFFFAOYSA-N 0 2 421.478 4.603 50 0 HJAALN Cc1ccccc1Cc1c(C)nc2[nH]c(SCc3ccc(Cl)cc3)nn2c1=O ZINC000100133801 559130223 /nfs/dbraw/zinc/13/02/23/559130223.db2.gz HNCOPZLWUMGPQS-UHFFFAOYSA-N 0 2 410.930 4.571 50 0 HJAALN O=C([O-])c1c[nH+]c2c(cccc2C(F)(F)F)c1Nc1ccc(N2CCOCC2)cc1 ZINC000005009082 559226769 /nfs/dbraw/zinc/22/67/69/559226769.db2.gz KWGQDSBEOIVMSA-UHFFFAOYSA-N 0 2 417.387 4.532 50 0 HJAALN Cn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc(F)cc3)C2)c(O)[nH]c1=S ZINC000101495097 560796132 /nfs/dbraw/zinc/79/61/32/560796132.db2.gz UIBNIKKPNKSPLI-MRXNPFEDSA-N 0 2 413.499 4.645 50 0 HJAALN Cn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(F)cc3)C2)c(=O)[nH]c1=S ZINC000101495097 560796133 /nfs/dbraw/zinc/79/61/33/560796133.db2.gz UIBNIKKPNKSPLI-MRXNPFEDSA-N 0 2 413.499 4.645 50 0 HJAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CC(=O)Nc1ccc(F)cc1 ZINC000101831265 560802933 /nfs/dbraw/zinc/80/29/33/560802933.db2.gz VARJXDVENFKIIG-UHFFFAOYSA-N 0 2 422.485 4.639 50 0 HJAALN Cc1cc(NS(=O)(=O)c2ccc(C)cc2)n(-c2cc(C)c3cc(C)cc(C)c3n2)n1 ZINC000012251428 568456213 /nfs/dbraw/zinc/45/62/13/568456213.db2.gz IUCZHBGELIACHZ-UHFFFAOYSA-N 0 2 420.538 4.763 50 0 HJAALN O=C(CCCCCn1c(=O)c2sccc2[nH]c1=S)NCc1ccc(Cl)cc1 ZINC000002925564 568817433 /nfs/dbraw/zinc/81/74/33/568817433.db2.gz CFOJWEJFQUXWEY-UHFFFAOYSA-N 0 2 421.975 4.651 50 0 HJAALN O=S(=O)(Nc1ccccc1C(F)(F)F)c1ccc(Br)cc1Cl ZINC000003357896 568887227 /nfs/dbraw/zinc/88/72/27/568887227.db2.gz YYXRJTSBEMJYFQ-UHFFFAOYSA-N 0 2 414.630 4.922 50 0 HJAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cccc(F)c1 ZINC000263619385 568912381 /nfs/dbraw/zinc/91/23/81/568912381.db2.gz YMPKGXNRTDKQLU-UHFFFAOYSA-N 0 2 419.499 4.840 50 0 HJAALN O=S(=O)(Nc1cccc(-c2nc3cccnc3s2)c1)c1ccc(Cl)s1 ZINC000004036357 568935614 /nfs/dbraw/zinc/93/56/14/568935614.db2.gz BPVKJBRISJBTPW-UHFFFAOYSA-N 0 2 407.929 4.874 50 0 HJAALN Cc1ccccc1C(=O)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000015862090 569015611 /nfs/dbraw/zinc/01/56/11/569015611.db2.gz YLNAVPCTYNPFMV-UHFFFAOYSA-N 0 2 423.519 4.658 50 0 HJAALN FC(F)(F)c1cnc(NCc2nnc(COc3ccc(Cl)cc3)[nH]2)c(Cl)c1 ZINC000575447759 569029414 /nfs/dbraw/zinc/02/94/14/569029414.db2.gz SXTRYYMHFIYYAH-UHFFFAOYSA-N 0 2 418.206 4.716 50 0 HJAALN Cc1cc(C)cc(NS(=O)(=O)c2cc(-c3noc(C4CCCC4)n3)cs2)c1 ZINC000035557500 569044730 /nfs/dbraw/zinc/04/47/30/569044730.db2.gz KOSULDHSVUKYJY-UHFFFAOYSA-N 0 2 403.529 4.873 50 0 HJAALN Cc1cc(C)c(NS(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)c(C)c1 ZINC000035557215 569044773 /nfs/dbraw/zinc/04/47/73/569044773.db2.gz NHESLDQIHUXCIL-UHFFFAOYSA-N 0 2 403.529 4.792 50 0 HJAALN O=S(=O)(Nc1ccc(F)c(F)c1)c1cc(-c2noc(C3CCCC3)n2)cs1 ZINC000035557562 569044862 /nfs/dbraw/zinc/04/48/62/569044862.db2.gz OBNREZIMXUWOJB-UHFFFAOYSA-N 0 2 411.455 4.535 50 0 HJAALN Cc1nn(Cc2ccc(F)cc2)c(C)c1NS(=O)(=O)c1ccc(CC(C)C)cc1 ZINC000006553264 569065507 /nfs/dbraw/zinc/06/55/07/569065507.db2.gz ZEAPXHYSBUOMSN-UHFFFAOYSA-N 0 2 415.534 4.687 50 0 HJAALN CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cccc(Cl)c1C ZINC000007615940 569295773 /nfs/dbraw/zinc/29/57/73/569295773.db2.gz WXBWSOXSRSUWFK-UHFFFAOYSA-N 0 2 409.916 4.841 50 0 HJAALN CCCCCCn1c(O)c(C(=O)Nc2ccc(OCC)cc2)c(=O)c2ccccc21 ZINC000002272628 569327485 /nfs/dbraw/zinc/32/74/85/569327485.db2.gz BMSOEAXNVUGHSI-UHFFFAOYSA-N 0 2 408.498 4.938 50 0 HJAALN O=C1C[C@H](c2ccco2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253401263 569365542 /nfs/dbraw/zinc/36/55/42/569365542.db2.gz FMOCDLDLGLLDDV-CYBMUJFWSA-N 0 2 408.793 4.853 50 0 biogenic HJAALN CC[C@@]1(C)Cc2ccccc2-c2c1c(=O)n(CCc1ccccc1)c1ncc(S)n12 ZINC000002439902 569400272 /nfs/dbraw/zinc/40/02/72/569400272.db2.gz GBIKHOAJAFLWEL-VWLOTQADSA-N 0 2 415.562 4.918 50 0 HJAALN CCCCn1nc(NS(=O)(=O)c2ccc(C)cc2)c2cc3cccc(C)c3nc21 ZINC000009348368 571250450 /nfs/dbraw/zinc/25/04/50/571250450.db2.gz HZASDYGLPFQXND-UHFFFAOYSA-N 0 2 408.527 4.802 50 0 HJAALN CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(C)c(C)c1 ZINC000009646473 571276474 /nfs/dbraw/zinc/27/64/74/571276474.db2.gz AVKXWQCWVIQPND-UHFFFAOYSA-N 0 2 407.488 4.635 50 0 HJAALN Cc1noc(-c2csc(S(=O)(=O)Nc3ccccc3C(F)(F)F)c2)c1C ZINC000044892741 526457750 /nfs/dbraw/zinc/45/77/50/526457750.db2.gz AQEXQRSBPYNIOX-UHFFFAOYSA-N 0 2 402.419 4.840 50 0 HJAALN Cc1noc(C)c1S(=O)(=O)Nc1csc(C(F)(F)F)c1-c1ccccc1 ZINC000001039669 557152637 /nfs/dbraw/zinc/15/26/37/557152637.db2.gz QDFJKOPMNDKPKS-UHFFFAOYSA-N 0 2 402.419 4.840 50 0 HJAALN O=S(=O)(Nc1ncccc1OCc1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000001043443 557154625 /nfs/dbraw/zinc/15/46/25/557154625.db2.gz IOMYMLBLCBGLGW-UHFFFAOYSA-N 0 2 409.294 4.768 50 0 HJAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000002383530 557342641 /nfs/dbraw/zinc/34/26/41/557342641.db2.gz NGNPRMCWPCMTGR-UHFFFAOYSA-N 0 2 408.458 4.622 50 0 HJAALN COc1ccc(CCn2c(=O)c3c4c(sc3[nH]c2=S)C[C@H](C)CC4)cc1OC ZINC000003886689 557502933 /nfs/dbraw/zinc/50/29/33/557502933.db2.gz HHRDLHJFYAYKQB-GFCCVEGCSA-N 0 2 416.568 4.505 50 0 HJAALN COc1ccc([C@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccccc2)c(OC)c1 ZINC000005625607 557665773 /nfs/dbraw/zinc/66/57/73/557665773.db2.gz XDYXRHUNZGDKQD-DEOSSOPVSA-N 0 2 411.461 4.844 50 0 HJAALN Cc1nn(Cc2ccccc2F)c(C)c1NS(=O)(=O)c1ccc2ccccc2c1 ZINC000002782447 557758770 /nfs/dbraw/zinc/75/87/70/557758770.db2.gz NWPGENHLHMKFSJ-UHFFFAOYSA-N 0 2 409.486 4.641 50 0 HJAALN COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(n2)sc2c3[nH]c(O)cc2=O)c1 ZINC000017723520 558827786 /nfs/dbraw/zinc/82/77/86/558827786.db2.gz YRQAAFSLEDBOMM-UHFFFAOYSA-N 0 2 422.384 4.546 50 0 HJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(F)c2)cc1 ZINC000004785568 559063790 /nfs/dbraw/zinc/06/37/90/559063790.db2.gz XHQUDTDIWATJQH-UHFFFAOYSA-N 0 2 408.458 4.622 50 0 HJAALN O=S(=O)(Nc1ccc(F)c(C(F)(F)F)c1)c1ccc(Br)cc1F ZINC000096171259 559100935 /nfs/dbraw/zinc/10/09/35/559100935.db2.gz DGDQTOUSCDEPLK-UHFFFAOYSA-N 0 2 416.165 4.547 50 0 HJAALN CCc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1 ZINC000005021687 559229341 /nfs/dbraw/zinc/22/93/41/559229341.db2.gz XEDRAZBYBSXRPS-UHFFFAOYSA-N 0 2 404.495 4.737 50 0 HJAALN Cc1csc2nc(-c3cccc(NS(=O)(=O)c4ccc(Cl)s4)c3)cn12 ZINC000005084029 559242313 /nfs/dbraw/zinc/24/23/13/559242313.db2.gz CCHMQXOIAKXJSI-UHFFFAOYSA-N 0 2 409.945 4.887 50 0 HJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(F)c2)cc1C ZINC000017206603 560703948 /nfs/dbraw/zinc/70/39/48/560703948.db2.gz AWQZTAYMNQNBKN-UHFFFAOYSA-N 0 2 422.485 4.930 50 0 HJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1C ZINC000017206188 560704691 /nfs/dbraw/zinc/70/46/91/560704691.db2.gz MUPJYDUUZCXIMU-UHFFFAOYSA-N 0 2 422.485 4.930 50 0 HJAALN CCOc1ccccc1NS(=O)(=O)c1c(C)sc(C)c1-c1n[nH]c(C)c1C ZINC000033306746 568514100 /nfs/dbraw/zinc/51/41/00/568514100.db2.gz OXAWERCADWKBGR-UHFFFAOYSA-N 0 2 405.545 4.571 50 0 HJAALN Cc1ccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)cc1C ZINC000020977658 568653880 /nfs/dbraw/zinc/65/38/80/568653880.db2.gz OAIASLCXKVCGBD-UHFFFAOYSA-N 0 2 402.419 4.840 50 0 HJAALN C[C@@H](NC(=O)CCCCCn1c(=O)c2sccc2[nH]c1=S)c1ccccc1 ZINC000002932334 568818517 /nfs/dbraw/zinc/81/85/17/568818517.db2.gz XAHJJEFZRJRJBL-CQSZACIVSA-N 0 2 401.557 4.558 50 0 HJAALN Cc1cc(C)n(-c2ccccc2NS(=O)(=O)c2cc(Cl)sc2Cl)n1 ZINC000031535236 568927611 /nfs/dbraw/zinc/92/76/11/568927611.db2.gz ANVWVTHOYIYPKA-UHFFFAOYSA-N 0 2 402.328 4.658 50 0 HJAALN O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccc(Cl)s1 ZINC000004036334 568935570 /nfs/dbraw/zinc/93/55/70/568935570.db2.gz QVZKFARLCPMITB-UHFFFAOYSA-N 0 2 407.929 4.874 50 0 aggregator HJAALN CCc1cccc(C)c1NC(=O)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000006146354 569014521 /nfs/dbraw/zinc/01/45/21/569014521.db2.gz OPGCYCKENKNMBZ-UHFFFAOYSA-N 0 2 400.525 4.672 50 0 HJAALN CCc1cccc(C)c1NS(=O)(=O)c1cc(-c2noc(C3CCC3)n2)cs1 ZINC000035557225 569044767 /nfs/dbraw/zinc/04/47/67/569044767.db2.gz JZOJQEMSTKFMLG-UHFFFAOYSA-N 0 2 403.529 4.737 50 0 HJAALN Cc1[nH]n(-c2ccccc2)c(=O)c1SC(F)(F)[C@@](F)(Cl)OC(F)(F)F ZINC000001819657 569056240 /nfs/dbraw/zinc/05/62/40/569056240.db2.gz WUNBXKBWLNWSOT-NSHDSACASA-N 0 2 406.735 4.557 50 0 HJAALN Cc1ccc(S(=O)(=O)Nc2ccn(Cc3ccc(Cl)c(Cl)c3)n2)cc1C ZINC000006502370 569061645 /nfs/dbraw/zinc/06/16/45/569061645.db2.gz IAIKZTOUNBHQSR-UHFFFAOYSA-N 0 2 410.326 4.656 50 0 HJAALN CCCCCn1c(=O)c2ccc(C(=O)Nc3ccc4c(c3)CCC4)cc2[nH]c1=S ZINC000003631152 569321238 /nfs/dbraw/zinc/32/12/38/569321238.db2.gz VTECBEVIXHLCGP-UHFFFAOYSA-N 0 2 407.539 4.990 50 0 HJAALN O=S(=O)(Nc1nc2ccccc2nc1NCc1ccccc1)c1cccc(Cl)c1 ZINC000002377286 569389619 /nfs/dbraw/zinc/38/96/19/569389619.db2.gz MRGOTPSKIMYTFI-UHFFFAOYSA-N 0 2 424.913 4.696 50 0 HJAALN O=C(c1cccc(NS(=O)(=O)c2cccs2)c1)N1CCC[C@H]1c1ccsc1 ZINC000040154677 571201769 /nfs/dbraw/zinc/20/17/69/571201769.db2.gz LTNVARRZQCIOAB-KRWDZBQOSA-N 0 2 418.565 4.588 50 0 HJAALN CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(F)c(Cl)c1 ZINC000009646428 571276413 /nfs/dbraw/zinc/27/64/13/571276413.db2.gz AUCPIZUGOJOTES-UHFFFAOYSA-N 0 2 413.879 4.671 50 0 HJAALN CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cc(C)ccc1C ZINC000009646478 571276484 /nfs/dbraw/zinc/27/64/84/571276484.db2.gz UZYQGBSVJKMHJD-UHFFFAOYSA-N 0 2 407.488 4.635 50 0 HJAALN Cc1cc(C)nc(Nc2nc(C(=O)Nc3ccc(Br)cc3C)cs2)n1 ZINC000056924608 524593910 /nfs/dbraw/zinc/59/39/10/524593910.db2.gz IMINFKDSSDEVAF-UHFFFAOYSA-N 0 2 418.320 4.617 50 0 HJAALN O=S(=O)(Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1)c1cc(Cl)ccc1Cl ZINC000044892154 527252035 /nfs/dbraw/zinc/25/20/35/527252035.db2.gz FFTOAGUSWOPZDF-HNNXBMFYSA-N 0 2 412.298 4.522 50 0 HJAALN COc1ccc([C@@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccccc2)cc1OC ZINC000004312487 557539617 /nfs/dbraw/zinc/53/96/17/557539617.db2.gz DZSSGHCDRXUWNJ-XMMPIXPASA-N 0 2 411.461 4.844 50 0 HJAALN O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCO[C@@H](c2ccccc2)C1 ZINC000027913239 558684535 /nfs/dbraw/zinc/68/45/35/558684535.db2.gz PDCYLFYEWFCIGE-JOCHJYFZSA-N 0 2 405.881 4.785 50 0 HJAALN CCc1ccc(CNc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc32)cc1 ZINC000072328486 558864014 /nfs/dbraw/zinc/86/40/14/558864014.db2.gz KCRAOBLXYBCJII-UHFFFAOYSA-N 0 2 409.530 4.737 50 0 HJAALN C[C@H](Nc1c(C(=O)N2CCSCC2)cnc2ccc(F)cc21)c1ccc(F)cc1 ZINC000072328515 558864028 /nfs/dbraw/zinc/86/40/28/558864028.db2.gz WAKRQLWNRBBBSE-AWEZNQCLSA-N 0 2 413.493 4.875 50 0 HJAALN COc1cccc(NS(=O)(=O)c2ccc(-c3cnc(C4CCCC4)o3)s2)c1 ZINC000065004592 558969279 /nfs/dbraw/zinc/96/92/79/558969279.db2.gz YPPGHZWWBOQHHB-UHFFFAOYSA-N 0 2 404.513 4.870 50 0 HJAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2nc(C)cs2)sc1C ZINC000033289991 559046969 /nfs/dbraw/zinc/04/69/69/559046969.db2.gz RJCAKWADXKRSNW-UHFFFAOYSA-N 0 2 414.961 4.951 50 0 HJAALN COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OC)cc2)N(c2ccccc2)C3=O)cc1 ZINC000004888942 559197754 /nfs/dbraw/zinc/19/77/54/559197754.db2.gz OVQYAMRKGIIDTM-DEOSSOPVSA-N 0 2 411.461 4.844 50 0 HJAALN CCOc1ccc(Cn2c(=O)c3sc4ncccc4c3[nH]c2=S)cc1OCC ZINC000101275683 560790332 /nfs/dbraw/zinc/79/03/32/560790332.db2.gz VNQMIJMQWPHDHD-UHFFFAOYSA-N 0 2 413.524 4.514 50 0 HJAALN CCOc1ccc(CCn2c(=O)c3oc4ccccc4c3[nH]c2=S)cc1OCC ZINC000101271443 560790961 /nfs/dbraw/zinc/79/09/61/560790961.db2.gz BTHWMQZDUPUQDV-UHFFFAOYSA-N 0 2 410.495 4.845 50 0 HJAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CC(=O)Nc1ccccc1F ZINC000101831271 560802911 /nfs/dbraw/zinc/80/29/11/560802911.db2.gz XBVIWLCMZUPWEG-UHFFFAOYSA-N 0 2 422.485 4.639 50 0 HJAALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(OC(F)F)cc2)C1 ZINC000006561185 568455857 /nfs/dbraw/zinc/45/58/57/568455857.db2.gz UCUIBIWUXLFFGQ-RVDMUPIBSA-N 0 2 410.420 4.911 50 0 HJAALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(OC(F)F)cc2)C1 ZINC000006561185 568455859 /nfs/dbraw/zinc/45/58/59/568455859.db2.gz UCUIBIWUXLFFGQ-RVDMUPIBSA-N 0 2 410.420 4.911 50 0 HJAALN Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NS(=O)(=O)c1cccs1 ZINC000002781506 568808563 /nfs/dbraw/zinc/80/85/63/568808563.db2.gz MISSPXJTBYHQBE-UHFFFAOYSA-N 0 2 416.355 4.717 50 0 HJAALN Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc(F)cc1 ZINC000003220619 568863623 /nfs/dbraw/zinc/86/36/23/568863623.db2.gz DMBNDOXRYHLDQV-UHFFFAOYSA-N 0 2 408.458 4.622 50 0 HJAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc2ccccc21 ZINC000003278837 568871269 /nfs/dbraw/zinc/87/12/69/568871269.db2.gz NTACYXOEEZXHEM-UHFFFAOYSA-N 0 2 406.301 4.802 50 0 HJAALN COc1cccc(S(=O)(=O)[N-]c2c3[nH+]cn(Cc4ccccc4)c3cc(C)c2C)c1 ZINC000003997432 568931945 /nfs/dbraw/zinc/93/19/45/568931945.db2.gz XBDNPPACSSLYQZ-UHFFFAOYSA-N 0 2 421.522 4.511 50 0 HJAALN COc1cccc(S(=O)(=O)Nc2c3ncn(Cc4ccccc4)c3cc(C)c2C)c1 ZINC000003997432 568931947 /nfs/dbraw/zinc/93/19/47/568931947.db2.gz XBDNPPACSSLYQZ-UHFFFAOYSA-N 0 2 421.522 4.511 50 0 HJAALN Cc1nc(N2N=C(C)C(Cc3ccccc3)C2=O)sc1C(=O)Nc1ccccc1C ZINC000015671508 568961915 /nfs/dbraw/zinc/96/19/15/568961915.db2.gz YVGDUEQAJWIYCG-UHFFFAOYSA-N 0 2 418.522 4.803 50 0 HJAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)sc1C(=O)Nc1ccccc1C ZINC000015671508 568961917 /nfs/dbraw/zinc/96/19/17/568961917.db2.gz YVGDUEQAJWIYCG-UHFFFAOYSA-N 0 2 418.522 4.803 50 0 HJAALN O=S(=O)(Nc1ccc(F)c(Cl)c1)c1cc(-c2noc(C3CCC3)n2)cs1 ZINC000035557259 569044796 /nfs/dbraw/zinc/04/47/96/569044796.db2.gz MTMLLBYSWKGNBE-UHFFFAOYSA-N 0 2 413.883 4.659 50 0 HJAALN Cc1ccc(NS(=O)(=O)c2cc(-c3noc(C4CCCC4)n3)cs2)cc1F ZINC000035557545 569044819 /nfs/dbraw/zinc/04/48/19/569044819.db2.gz ZBFYYBQSGBXTOG-UHFFFAOYSA-N 0 2 407.492 4.704 50 0 HJAALN Cc1noc(-c2ccc(S(=O)(=O)Nc3cccc(Br)c3)s2)c1C ZINC000065031391 569157359 /nfs/dbraw/zinc/15/73/59/569157359.db2.gz DWMWGBUUOWACBC-UHFFFAOYSA-N 0 2 413.318 4.583 50 0 HJAALN O=C1C[C@@H](c2ccco2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253401265 569365526 /nfs/dbraw/zinc/36/55/26/569365526.db2.gz FMOCDLDLGLLDDV-ZDUSSCGKSA-N 0 2 408.793 4.853 50 0 biogenic HJAALN CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2cc1O ZINC000005576013 557662731 /nfs/dbraw/zinc/66/27/31/557662731.db2.gz HRXJKPYRKSAFCM-UHFFFAOYSA-N 0 2 400.356 4.933 50 0 HJAALN Cc1ccc(-c2csc(CC3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)n2)cc1 ZINC000025065439 558629875 /nfs/dbraw/zinc/62/98/75/558629875.db2.gz UMJQAITVKIBHLS-GOSISDBHSA-N 0 2 421.547 4.730 50 0 HJAALN COc1cc(CNC(=O)c2occc2COc2ccccc2)ccc1OCC(C)C ZINC000025882430 558651492 /nfs/dbraw/zinc/65/14/92/558651492.db2.gz AAEJFSXVTLLDPX-UHFFFAOYSA-N 0 2 409.482 4.832 50 0 HJAALN Cc1ccccc1Cc1c(C)nc2[nH]c(SCc3ccc(Cl)cc3)nn2c1=O ZINC000018029818 558829797 /nfs/dbraw/zinc/82/97/97/558829797.db2.gz ZQZVPGWOTOPEGQ-UHFFFAOYSA-N 0 2 410.930 4.983 50 0 HJAALN O=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2)o1 ZINC000000669323 558829947 /nfs/dbraw/zinc/82/99/47/558829947.db2.gz BUVZCBKWSFPUBA-GDNBJRDFSA-N 0 2 417.223 4.854 50 0 HJAALN O=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(-c2ccno2)cs1 ZINC000033169506 558902760 /nfs/dbraw/zinc/90/27/60/558902760.db2.gz UEKWWDPDKBLETI-UHFFFAOYSA-N 0 2 408.810 4.876 50 0 HJAALN Cc1cc(C(=O)NCCc2ccc(Br)s2)c(C)n1Cc1ccco1 ZINC000022994411 558970486 /nfs/dbraw/zinc/97/04/86/558970486.db2.gz SCGNLDHNUCCQIX-UHFFFAOYSA-N 0 2 407.333 4.543 50 0 HJAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)cc2)c1 ZINC000017208613 560703935 /nfs/dbraw/zinc/70/39/35/560703935.db2.gz VNFGYUMOTBEYQX-UHFFFAOYSA-N 0 2 422.485 4.930 50 0 HJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2)cc1C ZINC000017251484 560705111 /nfs/dbraw/zinc/70/51/11/560705111.db2.gz BZPYCNRXJCVIMQ-UHFFFAOYSA-N 0 2 404.495 4.791 50 0 HJAALN Cn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccc(F)cc3)C2)c(O)[nH]c1=S ZINC000101495094 560796109 /nfs/dbraw/zinc/79/61/09/560796109.db2.gz UIBNIKKPNKSPLI-INIZCTEOSA-N 0 2 413.499 4.645 50 0 HJAALN Cn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(F)cc3)C2)c(=O)[nH]c1=S ZINC000101495094 560796110 /nfs/dbraw/zinc/79/61/10/560796110.db2.gz UIBNIKKPNKSPLI-INIZCTEOSA-N 0 2 413.499 4.645 50 0 HJAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F ZINC000101501391 560796592 /nfs/dbraw/zinc/79/65/92/560796592.db2.gz VUJVUUUYJDUDAA-UHFFFAOYSA-N 0 2 422.485 4.720 50 0 HJAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CC(=O)Nc1c(C)cccc1C ZINC000101831154 560802935 /nfs/dbraw/zinc/80/29/35/560802935.db2.gz PPVWXYPPBRPUNV-UHFFFAOYSA-N 0 2 418.522 4.808 50 0 HJAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1 ZINC000101832912 560802994 /nfs/dbraw/zinc/80/29/94/560802994.db2.gz WAASAVJJKJYKQH-UHFFFAOYSA-N 0 2 418.522 4.890 50 0 HJAALN O=S(=O)(Cc1cccc(C(F)(F)F)c1)Nc1noc2ccc(C(F)(F)F)cc21 ZINC000239591355 568729690 /nfs/dbraw/zinc/72/96/90/568729690.db2.gz BBBYCXBTLUXQQW-UHFFFAOYSA-N 0 2 424.322 4.807 50 0 HJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2C)cc1 ZINC000003130914 568857469 /nfs/dbraw/zinc/85/74/69/568857469.db2.gz WAFULEVJKLPJPW-UHFFFAOYSA-N 0 2 404.495 4.791 50 0 HJAALN COc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1 ZINC000263584892 568878561 /nfs/dbraw/zinc/87/85/61/568878561.db2.gz BUZBMPYMFMGKAW-SFHVURJKSA-N 0 2 408.837 4.726 50 0 biogenic HJAALN Cc1cc2c([nH+]cn2C)c([N-]S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1C ZINC000001385934 568922568 /nfs/dbraw/zinc/92/25/68/568922568.db2.gz ZQDROZJKBSHYIW-UHFFFAOYSA-N 0 2 418.733 4.951 50 0 HJAALN CC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3ccc(F)cc3)S2)CC(C)(C)C1 ZINC000003969642 568930734 /nfs/dbraw/zinc/93/07/34/568930734.db2.gz XFPMSOCIFROCLU-MRXNPFEDSA-N 0 2 402.495 4.705 50 0 HJAALN CC1=CC(=NN=C2NC(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S2)CC(C)(C)C1 ZINC000003969642 568930735 /nfs/dbraw/zinc/93/07/35/568930735.db2.gz XFPMSOCIFROCLU-MRXNPFEDSA-N 0 2 402.495 4.705 50 0 HJAALN COc1ccc(NC(=O)c2sc(-n3[nH]c(C)c(CCC(C)C)c3=O)nc2C)cc1 ZINC000015671530 568961925 /nfs/dbraw/zinc/96/19/25/568961925.db2.gz WNJKUXWQSXANMT-UHFFFAOYSA-N 0 2 414.531 4.501 50 0 HJAALN Cc1cccc(C(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)c1 ZINC000015862091 569015573 /nfs/dbraw/zinc/01/55/73/569015573.db2.gz IZJGBUJVZRDOFL-UHFFFAOYSA-N 0 2 423.519 4.658 50 0 HJAALN O=S(=O)(Nc1ccc(Cl)cc1)c1cc(-c2noc(C3CCCC3)n2)cs1 ZINC000035557358 569044798 /nfs/dbraw/zinc/04/47/98/569044798.db2.gz KYLIULIAZZOQPH-UHFFFAOYSA-N 0 2 409.920 4.910 50 0 HJAALN COc1cc([C@@H]2c3c(-c4ccc(F)cc4)n[nH]c3C(=O)N2c2ccccc2)ccc1O ZINC000009350206 571250586 /nfs/dbraw/zinc/25/05/86/571250586.db2.gz IKISJUQFPCZSOF-HSZRJFAPSA-N 0 2 415.424 4.680 50 0 HJAALN CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(C)c(F)c1 ZINC000009645889 571276264 /nfs/dbraw/zinc/27/62/64/571276264.db2.gz KQNCXRDFJPUJHM-UHFFFAOYSA-N 0 2 419.499 4.840 50 0 HJAALN