smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)n(CC(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)c(=O)n1 ZINC000019572444 558930616 /nfs/dbraw/zinc/93/06/16/558930616.db2.gz DLVOKMUQTJRTRC-UHFFFAOYSA-N 0 2 423.325 3.853 40 0 HHABLN COc1ccc(CCC(=O)N2CCC[C@@H]2c2cccc(Nc3nncs3)n2)cc1 ZINC000072375253 558963880 /nfs/dbraw/zinc/96/38/80/558963880.db2.gz XWUWZWZOWFUNRB-GOSISDBHSA-N 0 2 409.515 3.982 40 0 HHABLN Cc1oc2c(c1C(=O)N[C@H](C)c1cc(=O)n3[nH]c(C4CCOCC4)cc3n1)CCCC2 ZINC000100769388 559140075 /nfs/dbraw/zinc/14/00/75/559140075.db2.gz OGPFYJQXNPPQRR-CYBMUJFWSA-N 0 2 424.501 3.600 40 0 HHABLN Cc1ccccc1CC(=O)N[C@H](c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1)C(C)C ZINC000100769443 559140207 /nfs/dbraw/zinc/14/02/07/559140207.db2.gz FIFMWLRLRPKMAT-DEOSSOPVSA-N 0 2 422.529 3.693 40 0 HHABLN COc1ccccc1N1C[C@@H](c2cc(=O)n3[nH]cc(-c4ccc(C)cc4)c3n2)CC1=O ZINC000100776287 559140709 /nfs/dbraw/zinc/14/07/09/559140709.db2.gz RPZGDXISHJCRKJ-KRWDZBQOSA-N 0 2 414.465 3.939 40 0 HHABLN CCn1c2ccccc2c(O)c(Sc2c(O)c3ccccc3n(CC)c2=O)c1=O ZINC000103506872 559156007 /nfs/dbraw/zinc/15/60/07/559156007.db2.gz GISCQVRXTLGWMV-UHFFFAOYSA-N 0 2 408.479 3.919 40 0 HHABLN COC(=O)C1C(C(=O)OC)C2(C)C(=O)C1(C)C(c1ccccc1)=C2c1ccccc1 ZINC000104155619 559158614 /nfs/dbraw/zinc/15/86/14/559158614.db2.gz QHVWGZWFMLTORP-IKVMQTKTSA-N 0 2 404.462 3.785 40 0 HHABLN C=C1[NH+]=C(SCC(=O)[O-])N[C@H](c2cccc(Cl)c2Cl)C1C(=O)OCC ZINC000408988713 560661510 /nfs/dbraw/zinc/66/15/10/560661510.db2.gz IZWHCPCYLPUGEY-CQSZACIVSA-N 0 2 403.287 3.649 40 0 HHABLN O=C(c1ccc(F)cc1)N1CCCc2cc(S(=O)(=O)Nc3nccs3)ccc21 ZINC000201442397 560897425 /nfs/dbraw/zinc/89/74/25/560897425.db2.gz OAKPRTNHNILVBW-UHFFFAOYSA-N 0 2 417.487 3.676 40 0 HHABLN COc1ccc(-c2nnc(NS(=O)(=O)c3cc(Cl)ccc3OC)s2)cc1 ZINC000223757274 568558233 /nfs/dbraw/zinc/55/82/33/568558233.db2.gz MWDBZTRLLJFMAE-UHFFFAOYSA-N 0 2 411.892 3.677 40 0 HHABLN CCCSc1nnc(NS(=O)(=O)c2cc(Br)ccc2OC)s1 ZINC000225806092 568675943 /nfs/dbraw/zinc/67/59/43/568675943.db2.gz HNEYKSCCLWIOSZ-UHFFFAOYSA-N 0 2 424.367 3.612 40 0 HHABLN Oc1c(Br)cc(Cl)cc1-c1nnc2nc(-c3ccccc3)cnn21 ZINC000261362960 568819357 /nfs/dbraw/zinc/81/93/57/568819357.db2.gz FOBRIMWOIKFTNI-UHFFFAOYSA-N 0 2 402.639 3.975 40 0 HHABLN CCc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4cccnc4)C3=O)c2C)cc1 ZINC000006943752 569335277 /nfs/dbraw/zinc/33/52/77/569335277.db2.gz LTGBUZKCLRXTDE-FYJGNVAPSA-N 0 2 414.465 3.718 40 0 HHABLN Cc1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc1Cl ZINC000006966835 569336565 /nfs/dbraw/zinc/33/65/65/569336565.db2.gz VFFNMRBFBPNZNN-LICLKQGHSA-N 0 2 406.829 3.501 40 0 HHABLN CCOc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC#N)c(OC)c3)C2=O)c1 ZINC000033741182 569351267 /nfs/dbraw/zinc/35/12/67/569351267.db2.gz ZDQFKMPMBCFAOU-GZTJUZNOSA-N 0 2 421.409 3.503 40 0 HHABLN OC(c1cccs1)=C1[C@H](c2ccccc2Cl)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000008763672 569390246 /nfs/dbraw/zinc/39/02/46/569390246.db2.gz KKZCBLLRQNFTEP-XUJVJEKNSA-N 0 2 420.865 3.670 40 0 HHABLN Cc1cc(C=O)c(C)n1NC(=O)c1cc(Br)cc(Br)c1O ZINC000408566981 557465308 /nfs/dbraw/zinc/46/53/08/557465308.db2.gz JNAAKGJEVRIYDU-UHFFFAOYSA-N 0 2 416.069 3.532 40 0 HHABLN COc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)ccc1O ZINC000039427787 558684546 /nfs/dbraw/zinc/68/45/46/558684546.db2.gz AWUAZILFGWONMD-FQEVSTJZSA-N 0 2 405.458 3.537 40 0 HHABLN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(c2cccc(F)c2)C1=O ZINC000100068868 559129335 /nfs/dbraw/zinc/12/93/35/559129335.db2.gz KODZZQRBNCYHFW-AWEZNQCLSA-N 0 2 422.441 3.682 40 0 HHABLN Cc1cccc2[nH]c(C(=O)N[C@@H](C)c3cc(=O)n4[nH]c(C5CCOCC5)cc4n3)cc21 ZINC000100769411 559140060 /nfs/dbraw/zinc/14/00/60/559140060.db2.gz DOCGJODYZSOZPS-AWEZNQCLSA-N 0 2 419.485 3.610 40 0 HHABLN O=C1C[C@H](c2cc(=O)n3[nH]cc(-c4ccc(F)cc4)c3n2)CN1Cc1ccccc1 ZINC000100775501 559140464 /nfs/dbraw/zinc/14/04/64/559140464.db2.gz LGQHTBUGINWGPM-KRWDZBQOSA-N 0 2 402.429 3.757 40 0 HHABLN O=C1C[C@@H](c2cc(=O)n3[nH]cc(-c4ccc(Cl)cc4)c3n2)CN1Cc1ccncc1 ZINC000100776478 559140654 /nfs/dbraw/zinc/14/06/54/559140654.db2.gz KLBZALQNVRJUCO-MRXNPFEDSA-N 0 2 419.872 3.666 40 0 HHABLN CCN1C(=O)S/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O ZINC000409095727 560675688 /nfs/dbraw/zinc/67/56/88/560675688.db2.gz ILIBCXUYJDIICE-WEVVVXLNSA-N 0 2 407.083 3.973 40 0 HHABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)sc2c1CCCC2 ZINC000002748642 560732022 /nfs/dbraw/zinc/73/20/22/560732022.db2.gz JSVWJZFDMSMQIY-UHFFFAOYSA-N 0 2 422.528 3.563 40 0 HHABLN O=c1c2c(O)cc(COc3ccc(Cl)cc3Cl)[nH]c-2nn1-c1ccccc1 ZINC000008020713 560753007 /nfs/dbraw/zinc/75/30/07/560753007.db2.gz LLBUURCOOCEKAA-UHFFFAOYSA-N 0 2 402.237 3.893 40 0 HHABLN O=S(=O)(Cc1ccc(Br)cc1)Nc1nnc(-c2ccccc2)s1 ZINC000224390027 568580031 /nfs/dbraw/zinc/58/00/31/568580031.db2.gz FGNWEANGLGCJNA-UHFFFAOYSA-N 0 2 410.318 3.910 40 0 HHABLN COc1ccc(C(N)=O)cc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000226855760 568824579 /nfs/dbraw/zinc/82/45/79/568824579.db2.gz BPCGSVDNGMRLLH-UHFFFAOYSA-N 0 2 409.678 3.555 40 0 HHABLN CCN1c2ccc(S(=O)(=O)Nc3nc4c(s3)CCCC4)c3cccc(c23)C1=O ZINC000001448649 569053677 /nfs/dbraw/zinc/05/36/77/569053677.db2.gz LQOJBMJJAYGZKA-UHFFFAOYSA-N 0 2 413.524 3.956 40 0 HHABLN OC(c1cccs1)=C1[C@H](c2ccc(Cl)cc2)NC(=S)N[C@]1(O)C(F)(F)F ZINC000008763666 569390224 /nfs/dbraw/zinc/39/02/24/569390224.db2.gz AKEUCVWDCLRVMV-TYNCELHUSA-N 0 2 420.865 3.670 40 0 HHABLN CCCCCC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC2=[NH+]CCc3cc(OC)ccc32)C1 ZINC000049590449 291249215 /nfs/dbraw/zinc/24/92/15/291249215.db2.gz WZLRQXWQKKGPCT-HKUYNNGSSA-N 0 2 414.546 3.950 40 0 biogenic,in-vitro HHABLN Cc1nn(COc2ccc(F)cc2F)c(C)c1NS(=O)(=O)c1ccc(C)cc1 ZINC000032501698 526283899 /nfs/dbraw/zinc/28/38/99/526283899.db2.gz DFJCYSOFVMPZRM-UHFFFAOYSA-N 0 2 407.442 3.924 40 0 HHABLN CN(Cc1ccccc1F)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000022413947 558488131 /nfs/dbraw/zinc/48/81/31/558488131.db2.gz NKLJYQZPQTZGHL-UHFFFAOYSA-N 0 2 404.488 3.960 40 0 HHABLN CCC[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2ON1c1ccccc1 ZINC000013751129 558864112 /nfs/dbraw/zinc/86/41/12/558864112.db2.gz QHTHISMPQZWDSL-KSZLIROESA-N 0 2 415.287 3.928 40 0 HHABLN Cc1cc(C)nc(Nc2nc3sc4c(c3c(N)n2)CCN(Cc2ccccc2)C4)n1 ZINC000014162743 560839400 /nfs/dbraw/zinc/83/94/00/560839400.db2.gz XTBMUYHZRYNMSU-UHFFFAOYSA-N 0 2 417.542 3.982 40 0 HHABLN COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000941505 568753289 /nfs/dbraw/zinc/75/32/89/568753289.db2.gz ZMWDQTJVCWLQOU-IZZDOVSWSA-N 0 2 415.496 3.604 40 0 HHABLN CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000261365414 568819834 /nfs/dbraw/zinc/81/98/34/568819834.db2.gz SCBVOMULHHHUGS-SFHVURJKSA-O 0 2 409.491 3.700 40 0 HHABLN COc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)cc1OC ZINC000014222426 962449842 /nfs/dbraw/zinc/44/98/42/962449842.db2.gz XZYBOTYNIWLMEB-UHFFFAOYSA-N 0 2 415.515 3.675 40 0 HHABLN CCOC(=S)Nc1ccc(S(=O)(=O)c2ccc(NC(=S)OCC)cc2)cc1 ZINC000001699148 557281403 /nfs/dbraw/zinc/28/14/03/557281403.db2.gz SWHRVDUBXRCBBQ-UHFFFAOYSA-N 0 2 424.569 3.986 40 0 HHABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(F)c(OC)c2)sc2c1CCCC2 ZINC000408677127 557682357 /nfs/dbraw/zinc/68/23/57/557682357.db2.gz AJMRKGXLXAPYJS-UHFFFAOYSA-N 0 2 413.492 3.752 40 0 HHABLN CCOc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)ccc1O ZINC000039427783 558684551 /nfs/dbraw/zinc/68/45/51/558684551.db2.gz WGDRQJUATLUESM-NRFANRHFSA-N 0 2 419.485 3.927 40 0 HHABLN CC(=O)N[C@@H](c1c(=O)n(-c2ccccc2)[nH]c1-c1ccccc1)C(Cl)(Cl)Cl ZINC000016320970 558785957 /nfs/dbraw/zinc/78/59/57/558785957.db2.gz FGNOUTRQMSNGNW-RDJZCZTQSA-N 0 2 424.715 3.929 40 0 HHABLN Cc1ccc(C)c(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000038771658 558815243 /nfs/dbraw/zinc/81/52/43/558815243.db2.gz LVJOYPZYWCUOFV-UHFFFAOYSA-N 0 2 401.513 3.742 40 0 HHABLN CCNC(=O)[C@]1(Cc2ccc(-c3ccc(F)cc3)cc2)CN(C(=O)C2CCC2)CCO1 ZINC000019529227 558911082 /nfs/dbraw/zinc/91/10/82/558911082.db2.gz YCLKATMLFLRPNK-VWLOTQADSA-N 0 2 424.516 3.569 40 0 HHABLN CS(=O)(=O)N1CCC[C@H]1c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000019572373 558930596 /nfs/dbraw/zinc/93/05/96/558930596.db2.gz GPODNHKJMMQZSV-LBPRGKRZSA-N 0 2 416.450 3.573 40 0 HHABLN COc1ccc(CCC(=O)N2CCC[C@H]2c2cccc(Nc3nncs3)n2)cc1 ZINC000072375254 558963833 /nfs/dbraw/zinc/96/38/33/558963833.db2.gz XWUWZWZOWFUNRB-SFHVURJKSA-N 0 2 409.515 3.982 40 0 HHABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000100068975 559129480 /nfs/dbraw/zinc/12/94/80/559129480.db2.gz ATXCORMMGGNXFJ-MRXNPFEDSA-N 0 2 416.437 3.691 40 0 HHABLN O=C1C[C@H](c2cc(=O)n3[nH]cc(-c4ccc(Cl)cc4)c3n2)CN1Cc1ccncc1 ZINC000100776481 559140641 /nfs/dbraw/zinc/14/06/41/559140641.db2.gz KLBZALQNVRJUCO-INIZCTEOSA-N 0 2 419.872 3.666 40 0 HHABLN Cc1ncc2c(c1O)[C@@H](c1c(=O)n(-c3ccc(F)cc3)[nH]c1-c1ccccc1)OC2 ZINC000006674466 560632864 /nfs/dbraw/zinc/63/28/64/560632864.db2.gz HLJSYTVCMOPSOZ-UGKGYDQZSA-N 0 2 403.413 3.873 40 0 HHABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@H]1CC(=O)N(c2cc(C)ccc2C)C1=O ZINC000101983826 560730301 /nfs/dbraw/zinc/73/03/01/560730301.db2.gz XSFDYLOFYPSPPS-OAHLLOKOSA-N 0 2 416.437 3.691 40 0 HHABLN CC(C)Sc1nnc(NS(=O)(=O)Cc2ccc(Br)cc2)s1 ZINC000224609788 568587840 /nfs/dbraw/zinc/58/78/40/568587840.db2.gz YHQMNWMFWIUHII-UHFFFAOYSA-N 0 2 408.368 3.743 40 0 HHABLN CCCSc1nnc(NS(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)s1 ZINC000224654164 568590803 /nfs/dbraw/zinc/59/08/03/568590803.db2.gz JMHHKTHQFIISSU-UHFFFAOYSA-N 0 2 418.591 3.521 40 0 HHABLN CC(C)C[C@@H]1[NH2+][C@H](C(=O)NC2CCC2)Cc2cn(Cc3[nH+]ccn3C)c3cccc1c23 ZINC000049171753 291248040 /nfs/dbraw/zinc/24/80/40/291248040.db2.gz AOTZVXQUVHDXSO-SFTDATJTSA-N 0 2 419.573 3.693 40 0 biogenic,in-vitro HHABLN COc1cc2sc(NC(=O)CCCn3c(C)cc(C)nc3=O)nc2cc1Cl ZINC000019572620 558930725 /nfs/dbraw/zinc/93/07/25/558930725.db2.gz XULSLOUQHIDFBE-UHFFFAOYSA-N 0 2 406.895 3.551 40 0 HHABLN Cc1cc(C)n(Cc2c(C)onc2-c2cc(=O)n3[nH]cc(-c4ccccc4)c3n2)n1 ZINC000100776282 559140574 /nfs/dbraw/zinc/14/05/74/559140574.db2.gz DLVAOUYLRFDDSO-UHFFFAOYSA-N 0 2 400.442 3.927 40 0 HHABLN Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)c(O)c(Cl)c3)C2=O)c1 ZINC000409108724 560678893 /nfs/dbraw/zinc/67/88/93/560678893.db2.gz VOKGCQXHIHJISJ-OVCLIPMQSA-N 0 2 420.252 3.539 40 0 HHABLN CCCc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@@H]1CC(=O)N(C2CCCCC2)C1=O ZINC000101984050 560730258 /nfs/dbraw/zinc/73/02/58/560730258.db2.gz DZAVOEBCILXHDO-HNNXBMFYSA-N 0 2 421.501 3.582 40 0 HHABLN CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1NC(C)=O ZINC000224233592 568574760 /nfs/dbraw/zinc/57/47/60/568574760.db2.gz IKUFJJAXZFTEFW-UHFFFAOYSA-N 0 2 420.541 3.686 40 0 HHABLN COc1ccc(OC)c(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c1 ZINC000225188608 568621361 /nfs/dbraw/zinc/62/13/61/568621361.db2.gz UWGARWWPKJQLRO-UHFFFAOYSA-N 0 2 411.892 3.677 40 0 HHABLN O=S(=O)(Cc1cccc(Br)c1)Nc1nnc(-c2ccccc2)s1 ZINC000225362556 568631609 /nfs/dbraw/zinc/63/16/09/568631609.db2.gz DNSMVNCXCQRQJI-UHFFFAOYSA-N 0 2 410.318 3.910 40 0 HHABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000225878109 568682901 /nfs/dbraw/zinc/68/29/01/568682901.db2.gz STNWJHIJPPJMBH-UHFFFAOYSA-N 0 2 403.485 3.868 40 0 HHABLN O=C([O-])CNc1nc(Nc2c(Cl)cccc2C(F)(F)F)cc(-c2ccccc2)[nH+]1 ZINC000328963774 568969996 /nfs/dbraw/zinc/96/99/96/568969996.db2.gz BQVAVXGGBSNLPL-UHFFFAOYSA-N 0 2 422.794 3.900 40 0 HHABLN Cc1c(Nc2cc(-c3ccccc3)[nH+]c(NCC(=O)[O-])n2)cccc1C(F)(F)F ZINC000329042562 568974337 /nfs/dbraw/zinc/97/43/37/568974337.db2.gz SNVSGMWRZLRUBN-UHFFFAOYSA-N 0 2 402.376 3.555 40 0 HHABLN O=S(=O)(Nc1cnn(Cc2ccccc2F)c1)c1ccc(Br)cc1 ZINC000014229500 962452095 /nfs/dbraw/zinc/45/20/95/962452095.db2.gz VIXCGTLOUJZOTG-UHFFFAOYSA-N 0 2 410.268 3.634 40 0 HHABLN CC(C)C[C@@H]1[NH2+][C@H](C(=O)N2CCCC2)Cc2cn(Cc3[nH+]ccn3C)c3cccc1c23 ZINC000049172000 291248072 /nfs/dbraw/zinc/24/80/72/291248072.db2.gz UMHLXHOGZOPKOF-SFTDATJTSA-N 0 2 419.573 3.647 40 0 biogenic,in-vitro HHABLN Cc1ccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3Cc3ccc(C(=O)[O-])cc3)n2)cc1 ZINC000015675548 291256994 /nfs/dbraw/zinc/25/69/94/291256994.db2.gz XEJLLWOYLCZDKY-FQEVSTJZSA-N 0 2 415.453 3.766 40 0 biogenic,in-vitro HHABLN O=C([O-])C[C@@H]1CCN(C(=O)CCc2ccccc2)C[C@@H]1CC1=[NH+]CCc2ccccc21 ZINC000049590507 291259478 /nfs/dbraw/zinc/25/94/78/291259478.db2.gz POCLJSQZOWSODS-VXKWHMMOSA-N 0 2 418.537 3.994 40 0 biogenic,in-vitro HHABLN O=C([O-])CC[C@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000408609035 557532203 /nfs/dbraw/zinc/53/22/03/557532203.db2.gz NOGGXUSJUCTECA-LJQANCHMSA-N 0 2 404.869 3.843 40 0 HHABLN Cc1ncc2c(c1O)[C@H](c1c(=O)n(-c3ccc(F)cc3)[nH]c1-c1ccccc1)OC2 ZINC000100471408 560724737 /nfs/dbraw/zinc/72/47/37/560724737.db2.gz HLJSYTVCMOPSOZ-DENIHFKCSA-N 0 2 403.413 3.873 40 0 HHABLN CCCc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@@H]1CC(=O)N(C2CCCCC2)C1=O ZINC000101983896 560730279 /nfs/dbraw/zinc/73/02/79/560730279.db2.gz YLUSFTFJWOTXJJ-HNNXBMFYSA-N 0 2 422.485 3.847 40 0 HHABLN Cc1ccc(C(F)(F)F)cc1Nc1cc(-c2ccccc2)[nH+]c(NCC(=O)[O-])n1 ZINC000328997778 568971717 /nfs/dbraw/zinc/97/17/17/568971717.db2.gz JPEUMJSTJZPAGP-UHFFFAOYSA-N 0 2 402.376 3.555 40 0 HHABLN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1-c1c(C)cccc1C ZINC000006968546 569336678 /nfs/dbraw/zinc/33/66/78/569336678.db2.gz VVGUJYLIFNOWOD-UDWIEESQSA-N 0 2 414.465 3.772 40 0 HHABLN O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1ccc(Sc2ccccc2)cc1 ZINC000007096162 569336817 /nfs/dbraw/zinc/33/68/17/569336817.db2.gz OMPIXRUIEHCTQW-CPNJWEJPSA-N 0 2 401.447 3.899 40 0 HHABLN COC(=O)c1cc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)ccc1C ZINC000225760876 521915710 /nfs/dbraw/zinc/91/57/10/521915710.db2.gz LMPLJOAXHPEPFE-UHFFFAOYSA-N 0 2 423.903 3.754 40 0 HHABLN CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1 ZINC000045520754 525265341 /nfs/dbraw/zinc/26/53/41/525265341.db2.gz OEAJEOQCWZRRSC-UHFFFAOYSA-N 0 2 403.481 3.683 40 0 HHABLN COc1cccc2c(C)nc(Nc3ncc4c(n3)C[C@H](c3ccco3)CC4=O)nc12 ZINC000010157467 557856433 /nfs/dbraw/zinc/85/64/33/557856433.db2.gz TWFQBMJCFSQIGU-ZDUSSCGKSA-N 0 2 401.426 3.986 40 0 HHABLN C[C@@]12C[C@@H](CC(C)(C)C1)N(C(=O)c1ccc3nc(NS(C)(=O)=O)sc3c1)C2 ZINC000013720158 558859480 /nfs/dbraw/zinc/85/94/80/558859480.db2.gz LJRRIBXIORMBAO-BFUOFWGJSA-N 0 2 407.561 3.709 40 0 HHABLN CS(=O)(=O)N1CCC[C@@H]1c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000019572370 558930740 /nfs/dbraw/zinc/93/07/40/558930740.db2.gz GPODNHKJMMQZSV-GFCCVEGCSA-N 0 2 416.450 3.573 40 0 HHABLN C[C@H]1CC(=O)N(c2cccc(C(=O)NCC3(c4cccc(F)c4)CCCC3)c2)C1=O ZINC000100770776 559140314 /nfs/dbraw/zinc/14/03/14/559140314.db2.gz FEOJSMBUFNOWDR-INIZCTEOSA-N 0 2 408.473 3.967 40 0 HHABLN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000101983654 559148735 /nfs/dbraw/zinc/14/87/35/559148735.db2.gz USPXKUPUWNRQNS-HNNXBMFYSA-N 0 2 418.478 3.539 40 0 HHABLN CCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Br)s2)c1 ZINC000010112316 560763993 /nfs/dbraw/zinc/76/39/93/560763993.db2.gz MPXUZZMISUTPRO-UHFFFAOYSA-N 0 2 404.307 3.797 40 0 HHABLN CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCCN1C(=O)C1(c2ccccc2)CCCCC1 ZINC000257239658 568787434 /nfs/dbraw/zinc/78/74/34/568787434.db2.gz HQGSDALPXKFLKL-SFHVURJKSA-N 0 2 415.559 3.769 40 0 HHABLN CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCCN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000257301453 568804809 /nfs/dbraw/zinc/80/48/09/568804809.db2.gz RYMMMEPJYAWHJD-IBGZPJMESA-N 0 2 423.538 3.699 40 0 HHABLN Cc1ccc(Cl)cc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)o1 ZINC000006966964 569336589 /nfs/dbraw/zinc/33/65/89/569336589.db2.gz UGFIRSDPLYYJTJ-LICLKQGHSA-N 0 2 407.813 3.970 40 0 HHABLN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1-c1cccc(C)c1C ZINC000006968420 569336653 /nfs/dbraw/zinc/33/66/53/569336653.db2.gz JKDKCWYSWWABFA-UDWIEESQSA-N 0 2 414.465 3.772 40 0 HHABLN O=C(NCCSCc1ccco1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000026114194 569349906 /nfs/dbraw/zinc/34/99/06/569349906.db2.gz OOTZVJMLUCVEEO-UHFFFAOYSA-N 0 2 422.553 3.805 40 0 HHABLN Cc1ccccc1CC(=O)N[C@@H](c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1)C(C)C ZINC000100769441 559140236 /nfs/dbraw/zinc/14/02/36/559140236.db2.gz FIFMWLRLRPKMAT-XMMPIXPASA-N 0 2 422.529 3.693 40 0 HHABLN COc1ccc(Nc2nc(-n3ccc4ccccc43)nc(N3N=C(C)CC3=O)n2)cc1 ZINC000001082609 560555785 /nfs/dbraw/zinc/55/57/85/560555785.db2.gz ZLKDETUQZGVZQG-UHFFFAOYSA-N 0 2 413.441 3.680 40 0 HHABLN CN1C(=O)N[C@@H](c2ccccc2Cl)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000002502283 560585454 /nfs/dbraw/zinc/58/54/54/560585454.db2.gz HKYOQLBETOAUGB-XEZPLFJOSA-N 0 2 418.824 3.848 40 0 HHABLN CCOc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3C)n[nH]2)cc1NC(C)=O ZINC000223262350 568543185 /nfs/dbraw/zinc/54/31/85/568543185.db2.gz GTKJAIHFTCQUBF-UHFFFAOYSA-N 0 2 414.487 3.543 40 0 HHABLN C[C@H](COc1ccccc1)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000223999275 568565771 /nfs/dbraw/zinc/56/57/71/568565771.db2.gz FTKYUXQBSLKLRU-OAHLLOKOSA-N 0 2 416.524 3.746 40 0 HHABLN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1-c1cc(C)ccc1C ZINC000006965659 569336446 /nfs/dbraw/zinc/33/64/46/569336446.db2.gz IUKCMMQSAFZIEN-UDWIEESQSA-N 0 2 414.465 3.772 40 0 HHABLN CCC(=O)Oc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OC ZINC000033651535 569350842 /nfs/dbraw/zinc/35/08/42/569350842.db2.gz XLDFASZPOGSOHN-RAXLEYEMSA-N 0 2 412.373 3.656 40 0 HHABLN Cc1cc(NS(=O)(=O)c2ccc(Br)cc2)n(-c2ccc(F)cc2)n1 ZINC000028577161 965135418 /nfs/dbraw/zinc/13/54/18/965135418.db2.gz AJRCBWYCLUQYCD-UHFFFAOYSA-N 0 2 410.268 3.883 40 0 HHABLN O=C1N[C@@H](c2c(F)cccc2Cl)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000008915364 557814188 /nfs/dbraw/zinc/81/41/88/557814188.db2.gz BFDBJKZLOJVEMP-HUBLWGQQSA-N 0 2 422.787 3.645 40 0 HHABLN CCCCn1cc(S(=O)(=O)Nc2c(C)c(-c3ccc(OC)cc3)nn2C)c(C)n1 ZINC000019502453 558900078 /nfs/dbraw/zinc/90/00/78/558900078.db2.gz SNADQTMJMROBBT-UHFFFAOYSA-N 0 2 417.535 3.510 40 0 HHABLN C[C@H]1CC(=O)N(c2cccc(C(=O)Nc3ccccc3OC[C@@H]3CCCCO3)c2)C1=O ZINC000100769891 559140312 /nfs/dbraw/zinc/14/03/12/559140312.db2.gz ZABFKZVLVYSSHM-LPHOPBHVSA-N 0 2 422.481 3.786 40 0 HHABLN CC(=O)N[C@H](c1c(=O)n(-c2ccccc2)[nH]c1-c1ccccc1)C(Cl)(Cl)Cl ZINC000100988025 559142503 /nfs/dbraw/zinc/14/25/03/559142503.db2.gz FGNOUTRQMSNGNW-NVXWUHKLSA-N 0 2 424.715 3.929 40 0 HHABLN CCOC(=O)Cc1c(C)[nH]n(-c2nc(-c3ccc(Br)cc3)cs2)c1=O ZINC000104212674 559159127 /nfs/dbraw/zinc/15/91/27/559159127.db2.gz NULSRGWPIVEFNA-ZDUSSCGKSA-N 0 2 422.304 3.865 40 0 HHABLN CC(C)CSc1nnc(NS(=O)(=O)Cc2cccc(Br)c2)s1 ZINC000224014294 568566383 /nfs/dbraw/zinc/56/63/83/568566383.db2.gz SQHUDXGRDYCFQE-UHFFFAOYSA-N 0 2 422.395 3.991 40 0 HHABLN COc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)cc1OC ZINC000014231651 962451040 /nfs/dbraw/zinc/45/10/40/962451040.db2.gz OIIRYGUXUCOGEW-UHFFFAOYSA-N 0 2 419.478 3.505 40 0 HHABLN CCNC(=O)[C@]1(Cc2ccc(-c3cccc(C)c3)cc2)CN(C(=O)C(C)C)CCO1 ZINC000019529203 558911044 /nfs/dbraw/zinc/91/10/44/558911044.db2.gz AZZTXVOMEGROER-VWLOTQADSA-N 0 2 408.542 3.594 40 0 HHABLN CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)CC(C)C)CCO1 ZINC000019529240 558911123 /nfs/dbraw/zinc/91/11/23/558911123.db2.gz SUHNWMRDCTVKRO-HSZRJFAPSA-N 0 2 414.571 3.737 40 0 HHABLN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000100068881 559129303 /nfs/dbraw/zinc/12/93/03/559129303.db2.gz OPZJYEYVPYAOSV-LBPRGKRZSA-N 0 2 422.441 3.682 40 0 HHABLN CCc1ccccc1N1C(=O)C[C@@H](c2c(C)[nH]n(-c3nc4ccccc4o3)c2=O)C1=O ZINC000100068973 559129428 /nfs/dbraw/zinc/12/94/28/559129428.db2.gz BBRLCRFXMREQGG-HNNXBMFYSA-N 0 2 416.437 3.637 40 0 HHABLN Cc1cccc2[nH]c(C(=O)N[C@H](C)c3cc(=O)n4[nH]c(C5CCOCC5)cc4n3)cc21 ZINC000100769412 559140112 /nfs/dbraw/zinc/14/01/12/559140112.db2.gz DOCGJODYZSOZPS-CQSZACIVSA-N 0 2 419.485 3.610 40 0 HHABLN CC(=O)N[C@@H](c1c(=O)n(-c2ccccc2)[nH]c1-c1ccccc1)C(Cl)(Cl)Cl ZINC000100988022 559142536 /nfs/dbraw/zinc/14/25/36/559142536.db2.gz FGNOUTRQMSNGNW-WBVHZDCISA-N 0 2 424.715 3.929 40 0 HHABLN COc1ccc2nc(NC(=O)C(O)=C(C)C(=O)c3ccc(Cl)cc3)sc2c1 ZINC000104274714 559159700 /nfs/dbraw/zinc/15/97/00/559159700.db2.gz AWEHWMYWQWEHAS-SNVBAGLBSA-N 0 2 402.859 3.985 40 0 HHABLN OC(c1cccs1)=C1[C@@H](c2ccc(Cl)cc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000001314440 560572993 /nfs/dbraw/zinc/57/29/93/560572993.db2.gz AKEUCVWDCLRVMV-JMSVASOKSA-N 0 2 420.865 3.670 40 0 HHABLN CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000409132567 560680608 /nfs/dbraw/zinc/68/06/08/560680608.db2.gz KDLCIQAJLHESNN-UHFFFAOYSA-N 0 2 404.271 3.980 40 0 HHABLN CCOC(=O)c1sc(NS(=O)(=O)c2cc(Cl)ccc2SC)nc1C ZINC000223441372 568548963 /nfs/dbraw/zinc/54/89/63/568548963.db2.gz AQBUAIBHLQTKSR-UHFFFAOYSA-N 0 2 406.938 3.804 40 0 HHABLN COc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1Br ZINC000224880207 568601939 /nfs/dbraw/zinc/60/19/39/568601939.db2.gz GZPAWEBHRZJQEB-UHFFFAOYSA-N 0 2 424.367 3.611 40 0 HHABLN CSc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1NC(C)=O ZINC000225052999 568611393 /nfs/dbraw/zinc/61/13/93/568611393.db2.gz JKSFNJJNALFLOP-UHFFFAOYSA-N 0 2 418.591 3.520 40 0 HHABLN CC(C)Sc1nnc(NS(=O)(=O)Cc2cccc(Br)c2)s1 ZINC000225552281 568650337 /nfs/dbraw/zinc/65/03/37/568650337.db2.gz UWAYRTLMSWLXHU-UHFFFAOYSA-N 0 2 408.368 3.743 40 0 HHABLN COC(=O)c1ccc(C)c(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c1 ZINC000225752194 568671198 /nfs/dbraw/zinc/67/11/98/568671198.db2.gz LEASUISWISUSPF-UHFFFAOYSA-N 0 2 423.903 3.754 40 0 HHABLN CCOC(=O)c1sc(NS(=O)(=O)c2ccc(C)cc2)c(C(=O)OCC)c1C ZINC000059502701 568708707 /nfs/dbraw/zinc/70/87/07/568708707.db2.gz YHPGPFSDENNXSA-UHFFFAOYSA-N 0 2 411.501 3.519 40 0 HHABLN Nc1nc2c(c(N)[nH+]1)C[C@]1(CCC[N@H+](Cc3cccc(Oc4ccccc4)c3)CC1)O2 ZINC000257219383 568781864 /nfs/dbraw/zinc/78/18/64/568781864.db2.gz DGOWCOKLDXQEQJ-XMMPIXPASA-N 0 2 417.513 3.793 40 0 HHABLN CCC(CC)C(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC2=[NH+]CCc3cc(OC)ccc32)C1 ZINC000049590447 291249126 /nfs/dbraw/zinc/24/91/26/291249126.db2.gz NHGAGJBVKOMTMO-HKUYNNGSSA-N 0 2 414.546 3.806 40 0 biogenic,in-vitro HHABLN CCOC(=O)CCC1C(=O)N(c2nc3ccccc3[nH]2)N=C1c1ccc(OC)cc1 ZINC000013611275 558548485 /nfs/dbraw/zinc/54/84/85/558548485.db2.gz HVRFMCWXAOFBCF-UHFFFAOYSA-N 0 2 406.442 3.626 40 0 HHABLN CCOC(=O)CCc1c(=O)n(-c2nc3ccccc3[nH]2)[nH]c1-c1ccc(OC)cc1 ZINC000013611275 558548489 /nfs/dbraw/zinc/54/84/89/558548489.db2.gz HVRFMCWXAOFBCF-UHFFFAOYSA-N 0 2 406.442 3.626 40 0 HHABLN CCc1ccc(N2C(=O)C[C@@H](c3c(C)[nH]n(-c4nc5ccccc5o4)c3=O)C2=O)cc1 ZINC000100068926 559129472 /nfs/dbraw/zinc/12/94/72/559129472.db2.gz QBCDXYRAGKXNJE-INIZCTEOSA-N 0 2 416.437 3.637 40 0 HHABLN OC(c1cccs1)=C1[C@H](c2ccc(Cl)cc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000011990797 560776165 /nfs/dbraw/zinc/77/61/65/560776165.db2.gz AKEUCVWDCLRVMV-XUJVJEKNSA-N 0 2 420.865 3.670 40 0 HHABLN CCOc1ccc(S(=O)(=O)Nc2nccs2)cc1NC(=O)c1ccccc1 ZINC000223259079 568543022 /nfs/dbraw/zinc/54/30/22/568543022.db2.gz RNOKPEUKWUTTPU-UHFFFAOYSA-N 0 2 403.485 3.595 40 0 HHABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCCCC2)cc1 ZINC000224577941 568586045 /nfs/dbraw/zinc/58/60/45/568586045.db2.gz HEBDTERWCVFGNM-UHFFFAOYSA-N 0 2 408.907 3.776 40 0 HHABLN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2OC)cc1Cl ZINC000224989752 568607653 /nfs/dbraw/zinc/60/76/53/568607653.db2.gz JJSOBJGVJXPLCG-UHFFFAOYSA-N 0 2 404.271 3.980 40 0 HHABLN O=C(CSc1nnc(-c2ccc(O)cc2)c(=O)[nH]1)Nc1cc(Cl)cc(Cl)c1 ZINC000016777441 569262784 /nfs/dbraw/zinc/26/27/84/569262784.db2.gz OEFBKQIQPWDCOI-UHFFFAOYSA-N 0 2 423.281 3.987 40 0 HHABLN CC[C@@H](C)[C@@H](C(=O)N[C@H]1CCc2cc(OC)c(OC)cc21)N1Cc2ccccc2C1=O ZINC000524732695 569291783 /nfs/dbraw/zinc/29/17/83/569291783.db2.gz KLGDWOPZYHDMNX-XLHILCRZSA-N 0 2 422.525 3.878 40 0 HHABLN Cc1ccccc1Cn1cc(NS(=O)(=O)c2ccc(Br)cc2)cn1 ZINC000014224832 962450086 /nfs/dbraw/zinc/45/00/86/962450086.db2.gz WTYOWSNBRMOAEG-UHFFFAOYSA-N 0 2 406.305 3.803 40 0 HHABLN CC(=O)Nc1ccc(S(=O)(=O)Nc2cnn(Cc3cccc4ccccc43)c2)cc1 ZINC000014228246 962451174 /nfs/dbraw/zinc/45/11/74/962451174.db2.gz RHBUDPDZBZXLBX-UHFFFAOYSA-N 0 2 420.494 3.844 40 0 HHABLN Cc1ccc(-c2cc(NN=c3c(=O)[nH]c4ccccc4nc3C(F)(F)F)n[nH]2)cc1 ZINC000003849172 557500890 /nfs/dbraw/zinc/50/08/90/557500890.db2.gz MCINUUDBOSKEDX-UHFFFAOYSA-N 0 2 412.375 3.568 40 0 HHABLN COc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1OC ZINC000408626860 557559993 /nfs/dbraw/zinc/55/99/93/557559993.db2.gz IXVWEVZXASEUPK-UHFFFAOYSA-N 0 2 401.271 3.843 40 0 HHABLN CCOC(=O)Cc1c(C)[nH]n(-c2nc(-c3ccc(Br)cc3)cs2)c1=O ZINC000017125203 558823334 /nfs/dbraw/zinc/82/33/34/558823334.db2.gz NULSRGWPIVEFNA-CYBMUJFWSA-N 0 2 422.304 3.865 40 0 HHABLN CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)CC(C)C)CCO1 ZINC000019529241 558911127 /nfs/dbraw/zinc/91/11/27/558911127.db2.gz SUHNWMRDCTVKRO-QHCPKHFHSA-N 0 2 414.571 3.737 40 0 HHABLN O=c1/c(=C/c2cc(Cl)c(O)c(Br)c2)sc2nc3ccccc3n12 ZINC000408903363 560652434 /nfs/dbraw/zinc/65/24/34/560652434.db2.gz RPKZLTJNTIJSPZ-QPEQYQDCSA-N 0 2 407.676 3.578 40 0 HHABLN CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccs3)c(=O)[nH]2)cc1 ZINC000013566606 560813763 /nfs/dbraw/zinc/81/37/63/560813763.db2.gz AFDWLNMYRNVXNM-UHFFFAOYSA-N 0 2 400.485 3.629 40 0 HHABLN O=C1N[C@@H](c2ccc(Cl)cc2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000169589375 560854120 /nfs/dbraw/zinc/85/41/20/560854120.db2.gz WKBREAHLDIKPDY-HUBLWGQQSA-N 0 2 404.797 3.505 40 0 HHABLN CCOc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000218802067 568483744 /nfs/dbraw/zinc/48/37/44/568483744.db2.gz SCWGZSZBNJJCAA-UHFFFAOYSA-N 0 2 416.524 3.878 40 0 HHABLN COc1cc2c(cc1S(=O)(=O)Nc1nnc(-c3ccccc3)s1)CCCC2 ZINC000225577549 568653344 /nfs/dbraw/zinc/65/33/44/568653344.db2.gz VPKINJSQWFCQEM-UHFFFAOYSA-N 0 2 401.513 3.893 40 0 HHABLN COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)s2)cc1 ZINC000225661271 568661362 /nfs/dbraw/zinc/66/13/62/568661362.db2.gz XCZSGBRVQCDWTG-UHFFFAOYSA-N 0 2 411.892 3.677 40 0 HHABLN CCc1nnc(C2=C(O)C(=Cc3cc(Br)ccc3O)SC2=N)s1 ZINC000006621447 569334018 /nfs/dbraw/zinc/33/40/18/569334018.db2.gz PTIFXXMLBZPZSX-JCMTWJOCSA-N 0 2 410.318 3.986 40 0 HHABLN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000006966740 569336620 /nfs/dbraw/zinc/33/66/20/569336620.db2.gz NIPLZJJZEFAMOP-CIAFOILYSA-N 0 2 414.465 3.772 40 0 HHABLN Cc1cccc(C)c1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000060510595 569352424 /nfs/dbraw/zinc/35/24/24/569352424.db2.gz UCUQKIBFWIQALK-UHFFFAOYSA-N 0 2 422.553 3.967 40 0 HHABLN Cc1cc(NS(=O)(=O)c2ccc(Br)cc2)n(Cc2ccccc2)n1 ZINC000032610519 525288263 /nfs/dbraw/zinc/28/82/63/525288263.db2.gz WYPXNHVVBGNMLG-UHFFFAOYSA-N 0 2 406.305 3.803 40 0 HHABLN O=C(NCCCc1ccccc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000009859174 557850493 /nfs/dbraw/zinc/85/04/93/557850493.db2.gz KSPPJQRARDTKSJ-UHFFFAOYSA-N 0 2 400.525 3.912 40 0 HHABLN CN(Cc1ccc(F)cc1)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000015477671 558740934 /nfs/dbraw/zinc/74/09/34/558740934.db2.gz AWMUOKHUSKYMNA-UHFFFAOYSA-N 0 2 404.488 3.960 40 0 HHABLN CN1C(=O)N[C@@H](c2ccccc2Cl)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000004162483 560602252 /nfs/dbraw/zinc/60/22/52/560602252.db2.gz HKYOQLBETOAUGB-WWGRRREGSA-N 0 2 418.824 3.848 40 0 HHABLN Cc1csc(NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)c2ccccc2)n1 ZINC000223269639 568543546 /nfs/dbraw/zinc/54/35/46/568543546.db2.gz XMUIVQSRLRSCFZ-AWEZNQCLSA-N 0 2 413.524 3.844 40 0 HHABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1 ZINC000223429268 568548849 /nfs/dbraw/zinc/54/88/49/568548849.db2.gz FLZCKGDCJNVPMP-UHFFFAOYSA-N 0 2 415.442 3.992 40 0 HHABLN COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(OC)c(C)c3C)s2)cc1 ZINC000225464010 568640411 /nfs/dbraw/zinc/64/04/11/568640411.db2.gz BEGZVTBGUBQZNI-UHFFFAOYSA-N 0 2 405.501 3.640 40 0 HHABLN CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1 ZINC000225588885 568655080 /nfs/dbraw/zinc/65/50/80/568655080.db2.gz VWCVAFRFWUUPJD-UHFFFAOYSA-N 0 2 420.541 3.590 40 0 HHABLN Nc1nc2c(c(N)[nH+]1)C[C@@]1(CCC[N@H+](Cc3cccc(Oc4ccccc4)c3)CC1)O2 ZINC000257219382 568781797 /nfs/dbraw/zinc/78/17/97/568781797.db2.gz DGOWCOKLDXQEQJ-DEOSSOPVSA-N 0 2 417.513 3.793 40 0 HHABLN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1-c1ccc(C)cc1C ZINC000006964999 569336455 /nfs/dbraw/zinc/33/64/55/569336455.db2.gz YXPLNQMVHNVKBG-UDWIEESQSA-N 0 2 414.465 3.772 40 0 HHABLN C#CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC ZINC000034895379 569351589 /nfs/dbraw/zinc/35/15/89/569351589.db2.gz XSDJIHLOFGBUKG-QGOAFFKASA-N 0 2 420.421 3.613 40 0 HHABLN O=C([O-])c1ccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc(F)cc3)no2)cc1 ZINC000015675750 291259583 /nfs/dbraw/zinc/25/95/83/291259583.db2.gz YMXAQXKJURQSDT-IBGZPJMESA-N 0 2 419.416 3.597 40 0 biogenic,in-vitro HHABLN CCN(CC)C(=O)c1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1 ZINC000000912038 557116664 /nfs/dbraw/zinc/11/66/64/557116664.db2.gz YXXNMKMIVBRERK-UHFFFAOYSA-N 0 2 403.529 3.888 40 0 HHABLN COC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010009686 557853661 /nfs/dbraw/zinc/85/36/61/557853661.db2.gz HTCAODJSRBCIKU-UHFFFAOYSA-N 0 2 416.480 3.588 40 0 HHABLN COCc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000029143996 558710779 /nfs/dbraw/zinc/71/07/79/558710779.db2.gz FQZOOSAOTYFBDX-UHFFFAOYSA-N 0 2 402.497 3.948 40 0 HHABLN COC(=O)c1cc(NC(=O)c2cc(N=O)c3ccccc3c2O)cc(C(=O)OC)c1 ZINC000016194024 558777539 /nfs/dbraw/zinc/77/75/39/558777539.db2.gz SDXGSQAMHIZCPT-UHFFFAOYSA-N 0 2 408.366 3.769 40 0 HHABLN Cc1cc(C)n(CC(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)c(=O)n1 ZINC000019572452 558930591 /nfs/dbraw/zinc/93/05/91/558930591.db2.gz GHZZBXBXOBQGPK-UHFFFAOYSA-N 0 2 423.325 3.853 40 0 HHABLN C[C@H](c1cc(=O)n2[nH]cc(-c3ccc(F)cc3)c2n1)n1ncc2ccccc2c1=O ZINC000100223646 559132432 /nfs/dbraw/zinc/13/24/32/559132432.db2.gz POTQJJFPHCTAMC-CYBMUJFWSA-N 0 2 401.401 3.560 40 0 HHABLN Cc1ccc2cc(C(=O)N[C@H](C)c3cc(=O)n4[nH]c(C5CCOCC5)cc4n3)[nH]c2c1 ZINC000100769401 559140094 /nfs/dbraw/zinc/14/00/94/559140094.db2.gz ZQKPAVMQWSXSPD-CQSZACIVSA-N 0 2 419.485 3.610 40 0 HHABLN Cc1oc2c(c1C(=O)N[C@@H](C)c1cc(=O)n3[nH]c(C4CCOCC4)cc3n1)CCCC2 ZINC000100769386 559140122 /nfs/dbraw/zinc/14/01/22/559140122.db2.gz OGPFYJQXNPPQRR-ZDUSSCGKSA-N 0 2 424.501 3.600 40 0 HHABLN COc1ccccc1N1C[C@@H](c2cc(=O)n3[nH]cc(-c4ccc(F)cc4)c3n2)CC1=O ZINC000100776224 559140599 /nfs/dbraw/zinc/14/05/99/559140599.db2.gz JWPBTAMHJHMVOQ-HNNXBMFYSA-N 0 2 418.428 3.770 40 0 HHABLN CC(=O)C(=C(O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1csc(N)n1 ZINC000102953215 559153764 /nfs/dbraw/zinc/15/37/64/559153764.db2.gz ALOHHYYQTOUGIM-NSHDSACASA-N 0 2 406.678 3.566 40 0 HHABLN O=S(=O)(Nc1nc2ccccc2s1)c1ccc(I)cc1 ZINC000226855385 559274127 /nfs/dbraw/zinc/27/41/27/559274127.db2.gz HFBKASPNBBLJQI-UHFFFAOYSA-N 0 2 416.265 3.702 40 0 HHABLN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(C2CCCCC2)C1=O ZINC000101983663 560730161 /nfs/dbraw/zinc/73/01/61/560730161.db2.gz FRDWBDDCGBZGNQ-AWEZNQCLSA-N 0 2 410.499 3.671 40 0 HHABLN COC(=O)c1cc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)ccc1Cl ZINC000222863516 568528856 /nfs/dbraw/zinc/52/88/56/568528856.db2.gz CBYYLAMIFPIQEI-UHFFFAOYSA-N 0 2 421.953 3.527 40 0 HHABLN CN(C)c1cc([C@@H]2CCCN2C(=O)C2(Cc3ccccc3)CC[NH+](C)CC2)cc[nH+]1 ZINC000257237954 568786943 /nfs/dbraw/zinc/78/69/43/568786943.db2.gz HIYOIHCFANSBGF-QFIPXVFZSA-N 0 2 406.574 3.766 40 0 HHABLN CCc1ccccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c1C ZINC000006946837 569335375 /nfs/dbraw/zinc/33/53/75/569335375.db2.gz UCSVAKYJDMCIJU-DEDYPNTBSA-N 0 2 414.465 3.718 40 0 HHABLN O=C([O-])C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CC1=[NH+]CCc2ccccc21 ZINC000049590505 291259467 /nfs/dbraw/zinc/25/94/67/291259467.db2.gz CPMWSDZUPBENGD-OALUTQOASA-N 0 2 408.473 3.814 40 0 biogenic,in-vitro HHABLN COc1cccc2c(C)nc(Nc3ncc4c(n3)C[C@@H](c3ccco3)CC4=O)nc12 ZINC000010157468 557856392 /nfs/dbraw/zinc/85/63/92/557856392.db2.gz TWFQBMJCFSQIGU-CYBMUJFWSA-N 0 2 401.426 3.986 40 0 HHABLN CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)c(C)c1 ZINC000013647237 558557260 /nfs/dbraw/zinc/55/72/60/558557260.db2.gz MKROIYGZDOFIIW-UHFFFAOYSA-N 0 2 404.307 3.797 40 0 HHABLN CC(=O)N[C@H](c1c(=O)n(-c2ccccc2)[nH]c1-c1ccccc1)C(Cl)(Cl)Cl ZINC000016320972 558785998 /nfs/dbraw/zinc/78/59/98/558785998.db2.gz FGNOUTRQMSNGNW-DOTOQJQBSA-N 0 2 424.715 3.929 40 0 HHABLN Cc1cc(S(=O)(=O)Nc2cccnc2)c(Br)cc1Br ZINC000054363029 558867794 /nfs/dbraw/zinc/86/77/94/558867794.db2.gz GUBPSTNCVBAFNY-UHFFFAOYSA-N 0 2 406.099 3.716 40 0 HHABLN CCNC(=O)[C@@]1(Cc2ccc(-c3ccc(F)cc3)cc2)CN(C(=O)C2CCC2)CCO1 ZINC000019529226 558911060 /nfs/dbraw/zinc/91/10/60/558911060.db2.gz YCLKATMLFLRPNK-RUZDIDTESA-N 0 2 424.516 3.569 40 0 HHABLN CCCc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000100069002 559129465 /nfs/dbraw/zinc/12/94/65/559129465.db2.gz LAJOBQVZXRZWFZ-OAHLLOKOSA-N 0 2 416.437 3.719 40 0 HHABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@@H]1CC(=O)N(c2ccc(C)cc2C)C1=O ZINC000100068991 559129488 /nfs/dbraw/zinc/12/94/88/559129488.db2.gz IRLLBGQUIZYFBH-HNNXBMFYSA-N 0 2 416.437 3.691 40 0 HHABLN Cc1ccc(CC(=O)N[C@@H](c2cc(=O)n3[nH]c(C4CCOCC4)cc3n2)C(C)C)cc1 ZINC000100769435 559140157 /nfs/dbraw/zinc/14/01/57/559140157.db2.gz NRMLYIWHDZHKGG-XMMPIXPASA-N 0 2 422.529 3.693 40 0 HHABLN CCCCNC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000409209373 568512357 /nfs/dbraw/zinc/51/23/57/568512357.db2.gz GJNBLPGGIYUPRL-GHXNOFRVSA-N 0 2 403.287 3.652 40 0 HHABLN Cc1csc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)c2ccc(C)cc2)n1 ZINC000223378107 568547070 /nfs/dbraw/zinc/54/70/70/568547070.db2.gz IDOHOYDJXDFSKD-UHFFFAOYSA-N 0 2 413.524 3.764 40 0 HHABLN CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000261365413 568819769 /nfs/dbraw/zinc/81/97/69/568819769.db2.gz SCBVOMULHHHUGS-GOSISDBHSA-O 0 2 409.491 3.700 40 0 HHABLN CC(C)C[C@@H]1[NH2+][C@H](C(=O)NCC2CC2)Cc2cn(Cc3[nH+]ccn3C)c3cccc1c23 ZINC000049171750 291248059 /nfs/dbraw/zinc/24/80/59/291248059.db2.gz IXPJJNOSJIREOK-SFTDATJTSA-N 0 2 419.573 3.551 40 0 biogenic,in-vitro HHABLN Cc1cc(C=O)c(C)n1NC(=O)c1cc(Br)c(O)c(Br)c1 ZINC000408567568 557465656 /nfs/dbraw/zinc/46/56/56/557465656.db2.gz OOUGITJXXIOYSE-UHFFFAOYSA-N 0 2 416.069 3.532 40 0 HHABLN COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)c1 ZINC000408624861 557545828 /nfs/dbraw/zinc/54/58/28/557545828.db2.gz CTHVFRVMQHSFBK-UHFFFAOYSA-N 0 2 401.271 3.843 40 0 HHABLN O=C(NCCc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000015789615 558753467 /nfs/dbraw/zinc/75/34/67/558753467.db2.gz IFYAYNZUHXKQLY-UHFFFAOYSA-N 0 2 404.488 3.661 40 0 HHABLN COc1ccc(Cc2nnc(Nc3ccc(Br)cc3)[nH]c2=O)cc1OC ZINC000016958299 558810259 /nfs/dbraw/zinc/81/02/59/558810259.db2.gz XMCQSTRQUCXCTB-UHFFFAOYSA-N 0 2 417.263 3.691 40 0 HHABLN COc1ccc2[nH]c(C[C@H]3CN(C(=O)Nc4ccccc4)CC[C@H]3CC(=O)[O-])[nH+]c2c1 ZINC000514288607 560034697 /nfs/dbraw/zinc/03/46/97/560034697.db2.gz JBMNMOLXHLJQAT-HOTGVXAUSA-N 0 2 422.485 3.759 40 0 biogenic,in-vitro HHABLN CC1=C[C@@H](CNC(=O)CCC(=O)[O-])[C@H](C(C)C)C[C@H]1Cc1[nH+]c2ccccc2n1C ZINC000072320931 560077137 /nfs/dbraw/zinc/07/71/37/560077137.db2.gz XXFDQBUGIIUMOS-FHWLQOOXSA-N 0 2 411.546 3.951 40 0 biogenic,in-vitro HHABLN CCCc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@H]1CC(=O)N(C2CCCCC2)C1=O ZINC000101984054 560730324 /nfs/dbraw/zinc/73/03/24/560730324.db2.gz DZAVOEBCILXHDO-OAHLLOKOSA-N 0 2 421.501 3.582 40 0 HHABLN COc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1C ZINC000223126242 568538550 /nfs/dbraw/zinc/53/85/50/568538550.db2.gz HCEGPYVEGDKOSY-UHFFFAOYSA-N 0 2 407.542 3.948 40 0 HHABLN COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)c1 ZINC000224565597 568585528 /nfs/dbraw/zinc/58/55/28/568585528.db2.gz SHVFJDFSMCWJFF-UHFFFAOYSA-N 0 2 423.903 3.754 40 0 HHABLN OC(c1cccs1)=C1[C@@H](c2ccccc2Cl)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000008763670 569390275 /nfs/dbraw/zinc/39/02/75/569390275.db2.gz KKZCBLLRQNFTEP-JMSVASOKSA-N 0 2 420.865 3.670 40 0 HHABLN CCc1nnc(Nc2cc([C@H]3CCCN3C(=O)/C=C/c3ccccc3)nc(C)n2)s1 ZINC000585292728 571310076 /nfs/dbraw/zinc/31/00/76/571310076.db2.gz RWWSUYZXVAQJGB-IENJSVCTSA-N 0 2 420.542 4.319 40 0 HHABLN CCC(CC)C(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC2=[NH+]CCc3cc(F)ccc32)C1 ZINC000049590573 291249135 /nfs/dbraw/zinc/24/91/35/291249135.db2.gz CRTPLBZYZMEATN-WMZOPIPTSA-N 0 2 402.510 3.937 40 0 biogenic,in-vitro HHABLN O=C([O-])CC[C@@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000408609032 557532228 /nfs/dbraw/zinc/53/22/28/557532228.db2.gz NOGGXUSJUCTECA-IBGZPJMESA-N 0 2 404.869 3.843 40 0 HHABLN Cc1c(C(=O)N2CCC(Oc3cccnc3)CC2)sc2ncnc(N3CCCC3)c12 ZINC000019565216 558925193 /nfs/dbraw/zinc/92/51/93/558925193.db2.gz DOJDVUQOILEZCO-UHFFFAOYSA-N 0 2 423.542 3.679 40 0 HHABLN COc1cccc(OC)c1C[N@@H+]1CCC[C@@H]1c1cncc([N-]c2nnc(C)s2)n1 ZINC000072376344 558965668 /nfs/dbraw/zinc/96/56/68/558965668.db2.gz ZDNGKHBAZFLOBN-MRXNPFEDSA-N 0 2 412.519 3.734 40 0 HHABLN COc1cccc(OC)c1C[N@H+]1CCC[C@@H]1c1cncc([N-]c2nnc(C)s2)n1 ZINC000072376344 558965670 /nfs/dbraw/zinc/96/56/70/558965670.db2.gz ZDNGKHBAZFLOBN-MRXNPFEDSA-N 0 2 412.519 3.734 40 0 HHABLN O=C(CCCc1ccccc1)N1CCC[C@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000072378091 558967344 /nfs/dbraw/zinc/96/73/44/558967344.db2.gz UJLAUZCHIKKTPZ-IBGZPJMESA-N 0 2 402.502 3.739 40 0 HHABLN COC(=O)c1cc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)ccc1Cl ZINC000224116533 568570613 /nfs/dbraw/zinc/57/06/13/568570613.db2.gz PTWKUGGWICJBHS-UHFFFAOYSA-N 0 2 423.903 3.754 40 0 HHABLN CC(C)CSc1nnc(NS(=O)(=O)c2ccc(Br)cc2)s1 ZINC000225486448 568642014 /nfs/dbraw/zinc/64/20/14/568642014.db2.gz NRYSJNDNDAIUNR-UHFFFAOYSA-N 0 2 408.368 3.850 40 0 HHABLN COC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CCC2 ZINC000320427150 568932910 /nfs/dbraw/zinc/93/29/10/568932910.db2.gz AXGQBJAVPPBFKD-UHFFFAOYSA-N 0 2 416.318 3.587 40 0 HHABLN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000100068882 559129440 /nfs/dbraw/zinc/12/94/40/559129440.db2.gz OPZJYEYVPYAOSV-GFCCVEGCSA-N 0 2 422.441 3.682 40 0 HHABLN Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1C ZINC000007843061 560752329 /nfs/dbraw/zinc/75/23/29/560752329.db2.gz WLJSWNIXEYRQLR-UHFFFAOYSA-N 0 2 401.513 3.742 40 0 HHABLN COc1ccccc1C(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC2=[NH+]CCc3ccccc32)C1 ZINC000049590508 291255672 /nfs/dbraw/zinc/25/56/72/291255672.db2.gz CCRBAIBTCUJYMY-OALUTQOASA-N 0 2 420.509 3.684 40 0 biogenic,in-vitro HHABLN Cc1cc(C)n(CC(=O)Nc2ccc(N3CCCCC3)c(C(F)(F)F)c2)c(=O)n1 ZINC000019572411 558930738 /nfs/dbraw/zinc/93/07/38/558930738.db2.gz WEKCHKPWXIALBE-UHFFFAOYSA-N 0 2 408.424 3.508 40 0 HHABLN Cc1nn(C)c(C)c1/C=C/C(=O)N1CCCC[C@H]1c1csc(Nc2ncccn2)n1 ZINC000585292450 559125148 /nfs/dbraw/zinc/12/51/48/559125148.db2.gz MNCJGLFZJRNJJR-BLGFXRMMSA-N 0 2 423.546 3.794 40 0 HHABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@H]1CC(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000100068983 559129478 /nfs/dbraw/zinc/12/94/78/559129478.db2.gz USWAJPRQCTXXAK-MRXNPFEDSA-N 0 2 416.437 3.691 40 0 HHABLN Cc1cccc(CC(=O)N[C@@H](c2cc(=O)n3[nH]c(C4CCOCC4)cc3n2)C(C)C)c1 ZINC000100769438 559140233 /nfs/dbraw/zinc/14/02/33/559140233.db2.gz JSNXKAQDBSOTSF-XMMPIXPASA-N 0 2 422.529 3.693 40 0 HHABLN COc1ccccc1N1C[C@H](c2cc(=O)n3[nH]cc(-c4ccc(C)cc4)c3n2)CC1=O ZINC000100776284 559140586 /nfs/dbraw/zinc/14/05/86/559140586.db2.gz RPZGDXISHJCRKJ-QGZVFWFLSA-N 0 2 414.465 3.939 40 0 HHABLN Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1C ZINC000409335666 560712333 /nfs/dbraw/zinc/71/23/33/560712333.db2.gz YFPXBSOCLHBCCR-UHFFFAOYSA-N 0 2 422.553 3.967 40 0 HHABLN CCn1c2cc(Cl)c(S(=O)(=O)Nc3cc(Cl)ccc3OC)cc2oc1=O ZINC000223364906 568546557 /nfs/dbraw/zinc/54/65/57/568546557.db2.gz BWXMVSLDCOXBBI-UHFFFAOYSA-N 0 2 417.270 3.731 40 0 HHABLN COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2nnc(SCC(C)C)s2)c1 ZINC000224889819 568602566 /nfs/dbraw/zinc/60/25/66/568602566.db2.gz HVGRFQPMQVPSFB-UHFFFAOYSA-N 0 2 421.953 3.527 40 0 HHABLN Cc1cc(Nc2cc(-c3ccccc3)[nH+]c(NCC(=O)[O-])n2)ccc1Br ZINC000329036620 571307694 /nfs/dbraw/zinc/30/76/94/571307694.db2.gz RKJDQLIMWHEXDV-UHFFFAOYSA-N 0 2 413.275 4.455 40 0 HHABLN CCc1nnc(Nc2cc(C)nc([C@@H]3CCCCN3C(=O)/C=C/c3ccco3)n2)s1 ZINC000585291759 571310106 /nfs/dbraw/zinc/31/01/06/571310106.db2.gz FRSDPYNKYHLEMR-SCOAYWHSSA-N 0 2 424.530 4.303 40 0 HHABLN Cc1ccc(Cn2cc(NS(=O)(=O)c3ccc(Br)cc3)cn2)cc1 ZINC000014230221 962452010 /nfs/dbraw/zinc/45/20/10/962452010.db2.gz JIYNWUIFZNCAAZ-UHFFFAOYSA-N 0 2 406.305 3.803 40 0 HHABLN Cc1cccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3Cc3ccc(C(=O)[O-])cc3)n2)c1 ZINC000031153552 291257369 /nfs/dbraw/zinc/25/73/69/291257369.db2.gz FCPXTAQFOBOBFJ-FQEVSTJZSA-N 0 2 415.453 3.766 40 0 biogenic,in-vitro HHABLN COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(OC)c1 ZINC000004732572 557588583 /nfs/dbraw/zinc/58/85/83/557588583.db2.gz HLDQSWOBLPFCRU-UHFFFAOYSA-N 0 2 418.496 3.818 40 0 HHABLN COc1ccccc1CN(C)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010053674 557854549 /nfs/dbraw/zinc/85/45/49/557854549.db2.gz VINMLOYKGFYLQB-UHFFFAOYSA-N 0 2 416.524 3.830 40 0 HHABLN CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CN(C(=O)C(C)(C)C)CCO1 ZINC000019529199 558911051 /nfs/dbraw/zinc/91/10/51/558911051.db2.gz UOVPLJHKHMHMSB-VWLOTQADSA-N 0 2 408.542 3.676 40 0 HHABLN Cc1ccc2cc(C(=O)N[C@@H](C)c3cc(=O)n4[nH]c(C5CCOCC5)cc4n3)[nH]c2c1 ZINC000100769397 559140116 /nfs/dbraw/zinc/14/01/16/559140116.db2.gz ZQKPAVMQWSXSPD-AWEZNQCLSA-N 0 2 419.485 3.610 40 0 HHABLN COc1ccccc1N1C[C@@H](c2cc(=O)n3[nH]cc(-c4ccccc4)c3n2)CC1=O ZINC000100776265 559140589 /nfs/dbraw/zinc/14/05/89/559140589.db2.gz IUUOTUQZXVGKIL-INIZCTEOSA-N 0 2 400.438 3.631 40 0 HHABLN O=C1N[C@@H](c2c(F)cccc2Cl)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000008915362 560640236 /nfs/dbraw/zinc/64/02/36/560640236.db2.gz BFDBJKZLOJVEMP-XUJVJEKNSA-N 0 2 422.787 3.645 40 0 HHABLN Cc1ncc2c(c1O)[C@@H](c1c(=O)n(-c3ccc(F)cc3)[nH]c1-c1ccccc1)OC2 ZINC000100471406 560724745 /nfs/dbraw/zinc/72/47/45/560724745.db2.gz HLJSYTVCMOPSOZ-KNQAVFIVSA-N 0 2 403.413 3.873 40 0 HHABLN Cc1ccccc1OCCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000224238571 568574813 /nfs/dbraw/zinc/57/48/13/568574813.db2.gz OCWHIUDSRUZTBU-UHFFFAOYSA-N 0 2 416.524 3.666 40 0 HHABLN CCCSc1nnc(NS(=O)(=O)Cc2cccc(Br)c2)s1 ZINC000225791675 568674980 /nfs/dbraw/zinc/67/49/80/568674980.db2.gz UWWJGTJADMSKJG-UHFFFAOYSA-N 0 2 408.368 3.745 40 0 HHABLN CS(=O)(=O)c1cn[nH]c1[C@H]1CCCCN1C(=O)C1(c2ccccc2)CCCCC1 ZINC000257239657 568787566 /nfs/dbraw/zinc/78/75/66/568787566.db2.gz HQGSDALPXKFLKL-GOSISDBHSA-N 0 2 415.559 3.769 40 0 HHABLN O=C([O-])CNc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(-c2ccccc2)[nH+]1 ZINC000328986100 568971320 /nfs/dbraw/zinc/97/13/20/568971320.db2.gz HWEXSVZGVOIDEL-UHFFFAOYSA-N 0 2 422.794 3.900 40 0 HHABLN CCc1nnc(C2=C(O)C(=Cc3cc(OC)c(OC)c(OC)c3)SC2=N)s1 ZINC000006160415 569329615 /nfs/dbraw/zinc/32/96/15/569329615.db2.gz LHXVVHYIISGCAL-TVGTWNNOSA-N 0 2 405.501 3.544 40 0 HHABLN CCCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000006778566 569334692 /nfs/dbraw/zinc/33/46/92/569334692.db2.gz WHYRDVJEHONHGS-SFQUDFHCSA-N 0 2 412.417 3.680 40 0 HHABLN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000006963436 569336431 /nfs/dbraw/zinc/33/64/31/569336431.db2.gz VNUHYBPBSVSMNM-CIAFOILYSA-N 0 2 414.465 3.772 40 0 HHABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(Cl)c2)sc2c1CCC2 ZINC000408617726 557534507 /nfs/dbraw/zinc/53/45/07/557534507.db2.gz IWLJRVBUBXHZMC-UHFFFAOYSA-N 0 2 415.920 3.876 40 0 HHABLN COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000008168531 557774246 /nfs/dbraw/zinc/77/42/46/557774246.db2.gz FSNJJWRKMPCANQ-UHFFFAOYSA-N 0 2 401.271 3.843 40 0 HHABLN CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1C ZINC000013669848 558561525 /nfs/dbraw/zinc/56/15/25/558561525.db2.gz CYRZBLGLENIIIZ-UHFFFAOYSA-N 0 2 404.307 3.797 40 0 HHABLN CCOc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)ccc1O ZINC000039427781 558684503 /nfs/dbraw/zinc/68/45/03/558684503.db2.gz WGDRQJUATLUESM-OAQYLSRUSA-N 0 2 419.485 3.927 40 0 HHABLN Cc1nn(C)c(C)c1/C=C/C(=O)N1CCCC[C@@H]1c1csc(Nc2ncccn2)n1 ZINC000585292451 559125197 /nfs/dbraw/zinc/12/51/97/559125197.db2.gz MNCJGLFZJRNJJR-GFOMBABLSA-N 0 2 423.546 3.794 40 0 HHABLN Cc1ccc(CC(=O)N[C@H](c2cc(=O)n3[nH]c(C4CCOCC4)cc3n2)C(C)C)cc1 ZINC000100769436 559140193 /nfs/dbraw/zinc/14/01/93/559140193.db2.gz NRMLYIWHDZHKGG-DEOSSOPVSA-N 0 2 422.529 3.693 40 0 HHABLN Cc1ncc2c(c1O)[C@H](c1c(=O)n(-c3ccc(F)cc3)[nH]c1-c1ccccc1)OC2 ZINC000006674469 560632938 /nfs/dbraw/zinc/63/29/38/560632938.db2.gz HLJSYTVCMOPSOZ-SIKLNZKXSA-N 0 2 403.413 3.873 40 0 HHABLN COc1ccc(NS(=O)(=O)c2csc(C(=O)Nc3ccccc3)c2)c(OC)c1 ZINC000013996893 560831907 /nfs/dbraw/zinc/83/19/07/560831907.db2.gz RRCRTXTYCPAQCN-UHFFFAOYSA-N 0 2 418.496 3.818 40 0 HHABLN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1cc(OC)c(OC)cc1C(C)=O ZINC000223258036 568542837 /nfs/dbraw/zinc/54/28/37/568542837.db2.gz DQLRIOAASIOLHJ-UHFFFAOYSA-N 0 2 413.879 3.759 40 0 HHABLN CCCSc1nnc(NS(=O)(=O)c2ccc(OC)c(Br)c2)s1 ZINC000224335314 568578348 /nfs/dbraw/zinc/57/83/48/568578348.db2.gz YNLDWYVJBGFSPG-UHFFFAOYSA-N 0 2 424.367 3.612 40 0 HHABLN CCCSc1nnc(NS(=O)(=O)Cc2ccc(Br)cc2)s1 ZINC000224603843 568587658 /nfs/dbraw/zinc/58/76/58/568587658.db2.gz QYXTWFJZDSHLIA-UHFFFAOYSA-N 0 2 408.368 3.745 40 0 HHABLN Cc1ccc(Nc2cc(-c3ccccc3)[nH+]c(NCC(=O)[O-])n2)cc1C(F)(F)F ZINC000329070038 568975765 /nfs/dbraw/zinc/97/57/65/568975765.db2.gz ZDJQKNOAAHDJKL-UHFFFAOYSA-N 0 2 402.376 3.555 40 0 HHABLN Cc1cnc(NS(=O)(=O)c2cc(Br)ccc2Br)s1 ZINC000028224720 965060631 /nfs/dbraw/zinc/06/06/31/965060631.db2.gz TVLDDBSNVQYOMX-UHFFFAOYSA-N 0 2 412.128 3.777 40 0 HHABLN O=C(COc1ccccc1)Nc1cc(Br)c(O)c(Br)c1 ZINC000032116500 526985273 /nfs/dbraw/zinc/98/52/73/526985273.db2.gz ZMWKRSBVXCZHMB-UHFFFAOYSA-N 0 2 401.054 3.935 40 0 HHABLN COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC)c1 ZINC000026533278 558662597 /nfs/dbraw/zinc/66/25/97/558662597.db2.gz HMCKZUARDABKNC-UHFFFAOYSA-N 0 2 420.270 3.598 40 0 HHABLN CCN(CC)C(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000409203664 568511493 /nfs/dbraw/zinc/51/14/93/568511493.db2.gz XANLIYFOKGMMNB-GHXNOFRVSA-N 0 2 403.287 3.604 40 0 HHABLN COC(=O)c1ccc(CS(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 ZINC000224831150 568599134 /nfs/dbraw/zinc/59/91/34/568599134.db2.gz BQNSQSSBNYHKBA-UHFFFAOYSA-N 0 2 423.903 3.587 40 0 HHABLN O=C([O-])CNc1nc(Nc2ccc(C(F)(F)F)cc2Cl)cc(-c2ccccc2)[nH+]1 ZINC000329020327 568973075 /nfs/dbraw/zinc/97/30/75/568973075.db2.gz OAWNWYYTKTVUAJ-UHFFFAOYSA-N 0 2 422.794 3.900 40 0 HHABLN Cn1nc(-c2ccc(F)cc2)cc1[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNCc1ccccn1 ZINC000035415802 569036041 /nfs/dbraw/zinc/03/60/41/569036041.db2.gz AZWBXGPXYJMOJK-BWAGFHJFSA-N 0 2 405.521 3.589 40 0 biogenic,in-vitro HHABLN O=C1N[C@@H](c2ccc(Cl)cc2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000011847587 569326659 /nfs/dbraw/zinc/32/66/59/569326659.db2.gz WKBREAHLDIKPDY-XUJVJEKNSA-N 0 2 404.797 3.505 40 0 HHABLN Cc1ccc(Sc2ccc(/C=C3\C(=O)NC(=O)N(c4cccnc4)C3=O)o2)cc1 ZINC000006966386 569336572 /nfs/dbraw/zinc/33/65/72/569336572.db2.gz AQJGJCANFHDLID-GZTJUZNOSA-N 0 2 405.435 3.801 40 0 HHABLN O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C\c1ccccc1Sc1ccccc1 ZINC000007096171 569336857 /nfs/dbraw/zinc/33/68/57/569336857.db2.gz XBKOHIWZJFZQAV-AQTBWJFISA-N 0 2 401.447 3.899 40 0 HHABLN CCc1nnc(Nc2cc([C@@H]3CCCN3C(=O)/C=C/c3ccccc3)nc(C)n2)s1 ZINC000585292727 571310023 /nfs/dbraw/zinc/31/00/23/571310023.db2.gz RWWSUYZXVAQJGB-DXRVJIQQSA-N 0 2 420.542 4.319 40 0 HHABLN O=C([O-])C[C@@H]1CCN(C(=O)c2ccccc2)C[C@@H]1CC1=[NH+]CCc2cc(F)ccc21 ZINC000049590572 291259452 /nfs/dbraw/zinc/25/94/52/291259452.db2.gz IBKLYEBFFBAJSE-HKUYNNGSSA-N 0 2 408.473 3.814 40 0 biogenic,in-vitro HHABLN COc1cccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000015354690 558735258 /nfs/dbraw/zinc/73/52/58/558735258.db2.gz OJDSTBYCYCLZTG-UHFFFAOYSA-N 0 2 416.524 3.830 40 0 HHABLN Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(C)c1 ZINC000409329408 560709993 /nfs/dbraw/zinc/70/99/93/560709993.db2.gz FKTVXTMHMKTWEY-UHFFFAOYSA-N 0 2 422.553 3.967 40 0 HHABLN CCCc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@H]1CC(=O)N(C2CCCCC2)C1=O ZINC000101983901 560730271 /nfs/dbraw/zinc/73/02/71/560730271.db2.gz YLUSFTFJWOTXJJ-OAHLLOKOSA-N 0 2 422.485 3.847 40 0 HHABLN CCc1cc(S(=O)(=O)Nc2sc3c(c2C(=O)OC)CCCC3)ccc1OC ZINC000223715538 568557208 /nfs/dbraw/zinc/55/72/08/568557208.db2.gz AJXDXQMVLNSQFQ-UHFFFAOYSA-N 0 2 409.529 3.785 40 0 HHABLN C[C@@H](COc1ccccc1)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000223999226 568565824 /nfs/dbraw/zinc/56/58/24/568565824.db2.gz FTKYUXQBSLKLRU-HNNXBMFYSA-N 0 2 416.524 3.746 40 0 HHABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1OC ZINC000225443415 568638553 /nfs/dbraw/zinc/63/85/53/568638553.db2.gz VYNUOOJTJGPJSK-UHFFFAOYSA-N 0 2 411.892 3.677 40 0 HHABLN CC(C)CSc1nnc(NS(=O)(=O)Cc2ccc(Br)cc2)s1 ZINC000225624808 568658316 /nfs/dbraw/zinc/65/83/16/568658316.db2.gz ONEXBBDRNKFWEY-UHFFFAOYSA-N 0 2 422.395 3.991 40 0 HHABLN OC(c1cccs1)=C1[C@@H](c2ccc(Cl)cc2)NC(=S)N[C@]1(O)C(F)(F)F ZINC000008763668 569390257 /nfs/dbraw/zinc/39/02/57/569390257.db2.gz AKEUCVWDCLRVMV-LALPHHSUSA-N 0 2 420.865 3.670 40 0 HHABLN COc1ccc2c(c1)CC[NH+]=C2C[C@H]1CN(C(=O)c2ccccc2)CC[C@H]1CC(=O)[O-] ZINC000049590446 291255334 /nfs/dbraw/zinc/25/53/34/291255334.db2.gz XPWOWKJAVUDJJO-ICSRJNTNSA-N 0 2 420.509 3.684 40 0 biogenic,in-vitro HHABLN O=C([O-])C[C@@H]1CCN(C(=O)NCc2ccccc2)C[C@@H]1CC1=[NH+]CCc2ccccc21 ZINC000049590523 291259494 /nfs/dbraw/zinc/25/94/94/291259494.db2.gz VCSZVRSECZQDHX-SFTDATJTSA-N 0 2 419.525 3.745 40 0 biogenic,in-vitro HHABLN Cc1cc(F)c(S(=O)(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccccc1 ZINC000001441867 557264882 /nfs/dbraw/zinc/26/48/82/557264882.db2.gz RKFNXFJBTWJXMA-UHFFFAOYSA-N 0 2 420.487 3.736 40 0 HHABLN COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000010009701 557853763 /nfs/dbraw/zinc/85/37/63/557853763.db2.gz NEUMIBIBVILVTR-UHFFFAOYSA-N 0 2 416.524 3.530 40 0 HHABLN Cc1cc(C)n(CC(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)c(=O)n1 ZINC000019572450 558930574 /nfs/dbraw/zinc/93/05/74/558930574.db2.gz YEPCVGOZMMDQCL-UHFFFAOYSA-N 0 2 422.432 3.565 40 0 HHABLN O=C(CCCc1ccccc1)N1CCC[C@@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000072378092 558967377 /nfs/dbraw/zinc/96/73/77/558967377.db2.gz UJLAUZCHIKKTPZ-LJQANCHMSA-N 0 2 402.502 3.739 40 0 HHABLN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(c2cccc(F)c2)C1=O ZINC000100068872 559129312 /nfs/dbraw/zinc/12/93/12/559129312.db2.gz KODZZQRBNCYHFW-CQSZACIVSA-N 0 2 422.441 3.682 40 0 HHABLN O=C1C[C@@H](c2cc(=O)n3[nH]cc(-c4ccc(F)cc4)c3n2)CN1Cc1ccccc1 ZINC000100775499 559140457 /nfs/dbraw/zinc/14/04/57/559140457.db2.gz LGQHTBUGINWGPM-QGZVFWFLSA-N 0 2 402.429 3.757 40 0 HHABLN COc1ccc2nc(NC(=O)C(O)=C(C)C(=O)c3ccc(Cl)cc3)sc2c1 ZINC000104274710 559159764 /nfs/dbraw/zinc/15/97/64/559159764.db2.gz AWEHWMYWQWEHAS-JTQLQIEISA-N 0 2 402.859 3.985 40 0 HHABLN COC(=O)c1ccccc1NS(=O)(=O)c1csc(C(=O)Nc2ccccc2)c1 ZINC000013996901 560831922 /nfs/dbraw/zinc/83/19/22/560831922.db2.gz ZHWMABUWPHHRLL-UHFFFAOYSA-N 0 2 416.480 3.588 40 0 HHABLN CCOc1ccc(S(=O)(=O)Nc2nc(C)cs2)cc1NC(=O)c1ccccc1 ZINC000223259141 568543033 /nfs/dbraw/zinc/54/30/33/568543033.db2.gz PZXYTXLHLKEYII-UHFFFAOYSA-N 0 2 417.512 3.903 40 0 HHABLN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1cc(OC)c(OC)cc1C(C)=O ZINC000223262764 568543135 /nfs/dbraw/zinc/54/31/35/568543135.db2.gz KMMNHGABSUVPGY-UHFFFAOYSA-N 0 2 407.488 3.839 40 0 HHABLN COc1ccc(F)cc1S(=O)(=O)Nc1nnc(SCc2ccccc2)s1 ZINC000225884854 568683354 /nfs/dbraw/zinc/68/33/54/568683354.db2.gz FRKGNYKPYBPMHZ-UHFFFAOYSA-N 0 2 411.505 3.779 40 0 HHABLN CS(=O)(=O)c1cn[nH]c1[C@H]1CCCCN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000257301454 568804753 /nfs/dbraw/zinc/80/47/53/568804753.db2.gz RYMMMEPJYAWHJD-LJQANCHMSA-N 0 2 423.538 3.699 40 0 HHABLN Cc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2Cl)c(=O)[nH]1 ZINC000016777184 569262633 /nfs/dbraw/zinc/26/26/33/569262633.db2.gz CJDFYCIULFXAKG-UHFFFAOYSA-N 0 2 400.891 3.861 40 0 HHABLN CC(C)Oc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cccnc2)C1=O ZINC000006345936 569331140 /nfs/dbraw/zinc/33/11/40/569331140.db2.gz MSFSWZFHMOANNY-XDHOZWIPSA-N 0 2 401.422 3.688 40 0 HHABLN O=C([O-])CNc1nc(Nc2ccc(F)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329065651 571307929 /nfs/dbraw/zinc/30/79/29/571307929.db2.gz XTGPFKYPCSHZNX-UHFFFAOYSA-N 0 2 422.338 4.421 40 0 HHABLN CCc1nnc(Nc2cc(C)nc([C@H]3CCCCN3C(=O)/C=C/c3ccco3)n2)s1 ZINC000585291761 571310082 /nfs/dbraw/zinc/31/00/82/571310082.db2.gz FRSDPYNKYHLEMR-ZNFPLGDCSA-N 0 2 424.530 4.303 40 0 HHABLN CCC(=O)Oc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000034868732 557028575 /nfs/dbraw/zinc/02/85/75/557028575.db2.gz PTYZYGRKLQDXLI-WJDWOHSUSA-N 0 2 408.410 3.826 40 0 HHABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(F)c2)sc2c1CCCC2 ZINC000408696283 557710875 /nfs/dbraw/zinc/71/08/75/557710875.db2.gz ZFYDMWCDHZONSC-UHFFFAOYSA-N 0 2 413.492 3.752 40 0 HHABLN Cc1ccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000010053644 557854591 /nfs/dbraw/zinc/85/45/91/557854591.db2.gz LSXXFGAGPYSKQP-UHFFFAOYSA-N 0 2 416.524 3.666 40 0 HHABLN CCOc1cccc(CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000022535257 558497973 /nfs/dbraw/zinc/49/79/73/558497973.db2.gz ZQRVLWBPVVZREA-UHFFFAOYSA-N 0 2 416.524 3.878 40 0 HHABLN COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)ccc1O ZINC000039427785 558684558 /nfs/dbraw/zinc/68/45/58/558684558.db2.gz AWUAZILFGWONMD-HXUWFJFHSA-N 0 2 405.458 3.537 40 0 HHABLN COc1ccccc1-c1ccc(NC(=O)c2sc(NS(C)(=O)=O)nc2C)cc1 ZINC000019664517 558955076 /nfs/dbraw/zinc/95/50/76/558955076.db2.gz ZCSUITYANASWLI-UHFFFAOYSA-N 0 2 417.512 3.751 40 0 HHABLN CCc1ccccc1N1C(=O)C[C@H](c2c(C)[nH]n(-c3nc4ccccc4o3)c2=O)C1=O ZINC000100068969 559129459 /nfs/dbraw/zinc/12/94/59/559129459.db2.gz BBRLCRFXMREQGG-OAHLLOKOSA-N 0 2 416.437 3.637 40 0 HHABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@@H]1CC(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000100068985 559129486 /nfs/dbraw/zinc/12/94/86/559129486.db2.gz USWAJPRQCTXXAK-INIZCTEOSA-N 0 2 416.437 3.691 40 0 HHABLN Cc1cccc(CC(=O)N[C@H](c2cc(=O)n3[nH]c(C4CCOCC4)cc3n2)C(C)C)c1 ZINC000100769440 559140138 /nfs/dbraw/zinc/14/01/38/559140138.db2.gz JSNXKAQDBSOTSF-DEOSSOPVSA-N 0 2 422.529 3.693 40 0 HHABLN CC(=O)C(=C(O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1csc(N)n1 ZINC000102953217 559153774 /nfs/dbraw/zinc/15/37/74/559153774.db2.gz ALOHHYYQTOUGIM-LLVKDONJSA-N 0 2 406.678 3.566 40 0 HHABLN Cc1ccc(C)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000409348900 560713400 /nfs/dbraw/zinc/71/34/00/560713400.db2.gz TZDRVZFVNZQUNT-UHFFFAOYSA-N 0 2 422.553 3.967 40 0 HHABLN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(C2CCCCC2)C1=O ZINC000101983668 560730153 /nfs/dbraw/zinc/73/01/53/560730153.db2.gz FRDWBDDCGBZGNQ-CQSZACIVSA-N 0 2 410.499 3.671 40 0 HHABLN CC(C)CNC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000409217624 568513265 /nfs/dbraw/zinc/51/32/65/568513265.db2.gz QWGNTKPIZMPXMY-XGICHPGQSA-N 0 2 403.287 3.508 40 0 HHABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)Nc1ccccc1Oc1ccccc1 ZINC000225878905 568683224 /nfs/dbraw/zinc/68/32/24/568683224.db2.gz KMQKCVZWCWBTQV-UHFFFAOYSA-N 0 2 403.485 3.868 40 0 HHABLN Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc(O)cc2)c(=O)[nH]1 ZINC000016777445 569262781 /nfs/dbraw/zinc/26/27/81/569262781.db2.gz YIHSPMFJIKXDIE-UHFFFAOYSA-N 0 2 402.863 3.642 40 0 HHABLN COc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1F ZINC000038602770 558813204 /nfs/dbraw/zinc/81/32/04/558813204.db2.gz JZNBDGGGGYDQFP-UHFFFAOYSA-N 0 2 411.505 3.779 40 0 HHABLN CCNC(=O)[C@@]1(Cc2ccc(-c3cccc(C)c3)cc2)CN(C(=O)C(C)C)CCO1 ZINC000019529202 558911131 /nfs/dbraw/zinc/91/11/31/558911131.db2.gz AZZTXVOMEGROER-RUZDIDTESA-N 0 2 408.542 3.594 40 0 HHABLN COc1cccc(OC)c1C[N@@H+]1CCC[C@H]1c1cncc([N-]c2nnc(C)s2)n1 ZINC000072376343 558965522 /nfs/dbraw/zinc/96/55/22/558965522.db2.gz ZDNGKHBAZFLOBN-INIZCTEOSA-N 0 2 412.519 3.734 40 0 HHABLN COc1cccc(OC)c1C[N@H+]1CCC[C@H]1c1cncc([N-]c2nnc(C)s2)n1 ZINC000072376343 558965527 /nfs/dbraw/zinc/96/55/27/558965527.db2.gz ZDNGKHBAZFLOBN-INIZCTEOSA-N 0 2 412.519 3.734 40 0 HHABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@@H]1CC(=O)N(c2cc(C)ccc2C)C1=O ZINC000101983827 560730316 /nfs/dbraw/zinc/73/03/16/560730316.db2.gz XSFDYLOFYPSPPS-HNNXBMFYSA-N 0 2 416.437 3.691 40 0 HHABLN CN1C(=O)N[C@@H](c2ccc(Cl)cc2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000004162549 560893222 /nfs/dbraw/zinc/89/32/22/560893222.db2.gz OUQNHAQKSAJYBY-XEZPLFJOSA-N 0 2 418.824 3.848 40 0 HHABLN COc1ccc(Br)cc1S(=O)(=O)Nc1nnc(SC(C)C)s1 ZINC000224200255 568573551 /nfs/dbraw/zinc/57/35/51/568573551.db2.gz GZOASFJSIOMROX-UHFFFAOYSA-N 0 2 424.367 3.611 40 0 HHABLN COc1ccc(C(=O)N2CC[C@@H](CC(=O)[O-])[C@@H](CC3=[NH+]CCc4ccccc43)C2)cc1 ZINC000049590488 291254492 /nfs/dbraw/zinc/25/44/92/291254492.db2.gz JZRLEVJZMDSZCT-PMACEKPBSA-N 0 2 420.509 3.684 40 0 biogenic,in-vitro HHABLN CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CN(C(=O)C(C)(C)C)CCO1 ZINC000019529198 558911099 /nfs/dbraw/zinc/91/10/99/558911099.db2.gz UOVPLJHKHMHMSB-RUZDIDTESA-N 0 2 408.542 3.676 40 0 HHABLN CCCc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000100068997 559129462 /nfs/dbraw/zinc/12/94/62/559129462.db2.gz LAJOBQVZXRZWFZ-HNNXBMFYSA-N 0 2 416.437 3.719 40 0 HHABLN C[C@H]1CC(=O)N(c2cccc(C(=O)Nc3ccccc3OC[C@H]3CCCCO3)c2)C1=O ZINC000100769892 559140342 /nfs/dbraw/zinc/14/03/42/559140342.db2.gz ZABFKZVLVYSSHM-QFBILLFUSA-N 0 2 422.481 3.786 40 0 HHABLN COc1ccccc1N1C[C@H](c2cc(=O)n3[nH]cc(-c4ccccc4)c3n2)CC1=O ZINC000100776264 559140583 /nfs/dbraw/zinc/14/05/83/559140583.db2.gz IUUOTUQZXVGKIL-MRXNPFEDSA-N 0 2 400.438 3.631 40 0 HHABLN CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 ZINC000222745794 568525358 /nfs/dbraw/zinc/52/53/58/568525358.db2.gz VUVMBAMNIDHKOQ-UHFFFAOYSA-N 0 2 408.892 3.618 40 0 HHABLN COc1cc2c(cc1S(=O)(=O)Nc1nnc(SCC(C)C)s1)CCCC2 ZINC000224167447 568572192 /nfs/dbraw/zinc/57/21/92/568572192.db2.gz MCSAIQKWTHXSBN-UHFFFAOYSA-N 0 2 413.590 3.974 40 0 HHABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)N(Cc1ccccc1)Cc1ccccc1 ZINC000225878403 568683125 /nfs/dbraw/zinc/68/31/25/568683125.db2.gz CCKWCJMIKPVZLH-UHFFFAOYSA-N 0 2 415.540 3.666 40 0 HHABLN O=c1c2c(nc3cc(C4CC4)[n-]n31)CC[N@@H+](Cc1cc(Br)cs1)C2 ZINC000012667081 558445323 /nfs/dbraw/zinc/44/53/23/558445323.db2.gz QFLBEOAMPVLQAF-UHFFFAOYSA-N 0 2 405.321 3.695 40 0 HHABLN O=c1c2c(nc3cc(C4CC4)[n-]n31)CC[N@H+](Cc1cc(Br)cs1)C2 ZINC000012667081 558445325 /nfs/dbraw/zinc/44/53/25/558445325.db2.gz QFLBEOAMPVLQAF-UHFFFAOYSA-N 0 2 405.321 3.695 40 0 HHABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@@H]1CC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000100068978 559129482 /nfs/dbraw/zinc/12/94/82/559129482.db2.gz ATXCORMMGGNXFJ-INIZCTEOSA-N 0 2 416.437 3.691 40 0 HHABLN Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)c(O)c(Cl)c3)C2=O)cc1 ZINC000409021294 560666832 /nfs/dbraw/zinc/66/68/32/560666832.db2.gz AGKRMBRAHWRNDB-OVCLIPMQSA-N 0 2 420.252 3.539 40 0 HHABLN COc1ccc(OC)c(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)c1 ZINC000222638783 568521782 /nfs/dbraw/zinc/52/17/82/568521782.db2.gz FGHMFUKCIUABTM-UHFFFAOYSA-N 0 2 423.541 3.648 40 0 HHABLN Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(O)cc2)c(=O)[nH]1 ZINC000016777438 569262768 /nfs/dbraw/zinc/26/27/68/569262768.db2.gz LPKWBGQMHWSWSS-UHFFFAOYSA-N 0 2 402.863 3.642 40 0 HHABLN COc1ccc2c(c1)CC[NH+]=C2C[C@H]1CN(C(=O)CC(C)(C)C)CC[C@H]1CC(=O)[O-] ZINC000049590448 291255340 /nfs/dbraw/zinc/25/53/40/291255340.db2.gz PFGAVINXLCPHQI-WMZOPIPTSA-N 0 2 414.546 3.806 40 0 biogenic,in-vitro HHABLN COc1ccc2c(c1)CC[NH+]=C2C[C@H]1CN(C(=O)C2CCCC2)CC[C@H]1CC(=O)[O-] ZINC000049590464 291255345 /nfs/dbraw/zinc/25/53/45/291255345.db2.gz KTHACZIFAIXYEI-HKUYNNGSSA-N 0 2 412.530 3.560 40 0 biogenic,in-vitro HHABLN Cc1cc(C)n(CCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)c(=O)n1 ZINC000019572537 558930580 /nfs/dbraw/zinc/93/05/80/558930580.db2.gz XOQHMZQRTMKKNW-UHFFFAOYSA-N 0 2 402.907 3.590 40 0 HHABLN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000101983656 559148727 /nfs/dbraw/zinc/14/87/27/559148727.db2.gz USPXKUPUWNRQNS-OAHLLOKOSA-N 0 2 418.478 3.539 40 0 HHABLN CC(C)COC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000409215924 568512988 /nfs/dbraw/zinc/51/29/88/568512988.db2.gz CEVSLVLHDXRPDM-XGICHPGQSA-N 0 2 404.271 3.935 40 0 HHABLN CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)s1 ZINC000223480679 568550093 /nfs/dbraw/zinc/55/00/93/568550093.db2.gz WHWZOSMSAILLHX-UHFFFAOYSA-N 0 2 400.334 3.766 40 0 HHABLN CCc1nnc(C2=C(O)C(=Cc3ccc(O)c(Br)c3)SC2=N)s1 ZINC000006621448 569334051 /nfs/dbraw/zinc/33/40/51/569334051.db2.gz FCLZYEUVONKOLF-JCMTWJOCSA-N 0 2 410.318 3.986 40 0 HHABLN C[C@H]1Cc2cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)ccc2O1 ZINC000010298682 569343308 /nfs/dbraw/zinc/34/33/08/569343308.db2.gz KFJNHRHSUBFJPT-WULZRQGASA-N 0 2 417.248 3.983 40 0 HHABLN Cc1cc(Br)ccc1Nc1cc(-c2ccccc2)[nH+]c(NCC(=O)[O-])n1 ZINC000329006853 571305646 /nfs/dbraw/zinc/30/56/46/571305646.db2.gz LHDUXXLZXPMEFB-UHFFFAOYSA-N 0 2 413.275 4.455 40 0 HHABLN Cc1cc(O)c(CC(Cc2c(O)cc(C)oc2=O)c2cccc(Cl)c2)c(=O)o1 ZINC000016756432 558805808 /nfs/dbraw/zinc/80/58/08/558805808.db2.gz DGVSMEDOBASZOR-UHFFFAOYSA-N 0 2 402.830 3.843 40 0 HHABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@H]1CC(=O)N(c2ccc(C)cc2C)C1=O ZINC000100068988 559129409 /nfs/dbraw/zinc/12/94/09/559129409.db2.gz IRLLBGQUIZYFBH-OAHLLOKOSA-N 0 2 416.437 3.691 40 0 HHABLN COc1ccccc1N1C[C@H](c2cc(=O)n3[nH]cc(-c4ccc(F)cc4)c3n2)CC1=O ZINC000100776223 559140594 /nfs/dbraw/zinc/14/05/94/559140594.db2.gz JWPBTAMHJHMVOQ-OAHLLOKOSA-N 0 2 418.428 3.770 40 0 HHABLN COCCCN1C(=O)S/C(=C/c2cc(Cl)c(O)c(Br)c2)C1=O ZINC000409232002 568514587 /nfs/dbraw/zinc/51/45/87/568514587.db2.gz MOMKCXNCOXPKJR-YRNVUSSQSA-N 0 2 406.685 3.881 40 0 HHABLN COc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1OC ZINC000224201014 568573598 /nfs/dbraw/zinc/57/35/98/568573598.db2.gz DMFJTVOJSTVKII-UHFFFAOYSA-N 0 2 423.541 3.648 40 0 HHABLN COc1ccc(-c2nnc(NS(=O)(=O)c3cc(C)c(OC)cc3C)s2)cc1 ZINC000224535560 568584023 /nfs/dbraw/zinc/58/40/23/568584023.db2.gz KPMWBXBYAMYUAU-UHFFFAOYSA-N 0 2 405.501 3.640 40 0 HHABLN COc1cccc(NC(=O)CSc2nnc(Cc3ccccc3Cl)c(=O)[nH]2)c1 ZINC000016777168 569262611 /nfs/dbraw/zinc/26/26/11/569262611.db2.gz AEFLESHLFWUMGC-UHFFFAOYSA-N 0 2 416.890 3.561 40 0 HHABLN O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1ccc(N2CCCC2)c2ccccc12 ZINC000007098411 569336841 /nfs/dbraw/zinc/33/68/41/569336841.db2.gz HVAAUDUDEHGUEZ-XSFVSMFZSA-N 0 2 412.449 3.501 40 0 HHABLN C[C@@H]1Cc2cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)ccc2O1 ZINC000010298678 569343295 /nfs/dbraw/zinc/34/32/95/569343295.db2.gz KFJNHRHSUBFJPT-DOQDJBIESA-N 0 2 417.248 3.983 40 0 HHABLN O=S(=O)(Nc1nc2ccccc2nc1NCc1ccccn1)c1ccc(F)cc1 ZINC000009126891 571226659 /nfs/dbraw/zinc/22/66/59/571226659.db2.gz PERCQDPDDORLEM-UHFFFAOYSA-N 0 2 409.446 3.577 40 0 HHABLN CCOc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000030758362 558737751 /nfs/dbraw/zinc/73/77/51/558737751.db2.gz SQDHZEPOOLYEBL-UHFFFAOYSA-N 0 2 416.524 3.878 40 0 HHABLN C[C@]12C[C@H](CC(C)(C)C1)N(C(=O)c1ccc3nc(NS(C)(=O)=O)sc3c1)C2 ZINC000013720159 558859570 /nfs/dbraw/zinc/85/95/70/558859570.db2.gz LJRRIBXIORMBAO-DJJJIMSYSA-N 0 2 407.561 3.709 40 0 HHABLN C[C@@H](c1cc(=O)n2[nH]cc(-c3ccc(F)cc3)c2n1)n1ncc2ccccc2c1=O ZINC000100223641 559132439 /nfs/dbraw/zinc/13/24/39/559132439.db2.gz POTQJJFPHCTAMC-ZDUSSCGKSA-N 0 2 401.401 3.560 40 0 HHABLN O=C1N/C(=C/c2cc(Cl)c(O)c(Br)c2)C(=O)N1Cc1ccccc1 ZINC000409233869 560700792 /nfs/dbraw/zinc/70/07/92/560700792.db2.gz IDZQOBPTHKRZHY-RIYZIHGNSA-N 0 2 407.651 3.901 40 0 HHABLN O=c1[nH]c(-c2cc(Br)c(O)c(Br)c2O)nc2ccccc12 ZINC000409260208 560704313 /nfs/dbraw/zinc/70/43/13/560704313.db2.gz MOOZBGJZKZEELG-UHFFFAOYSA-N 0 2 412.037 3.939 40 0 HHABLN O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)N1CCCCC1 ZINC000106756906 560746155 /nfs/dbraw/zinc/74/61/55/560746155.db2.gz RTALIOIKNURGPS-JYRVWZFOSA-N 0 2 415.298 3.748 40 0 HHABLN O=c1[nH]c2ccccc2c(O)c1C(c1ccco1)c1c(=O)[nH]c2ccccc2c1O ZINC000007343683 560750341 /nfs/dbraw/zinc/75/03/41/560750341.db2.gz LPOCESLQERYBJU-UHFFFAOYSA-N 0 2 400.390 3.554 40 0 HHABLN CN1C(=O)N[C@@H](c2ccc(Cl)cc2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000004162546 560893265 /nfs/dbraw/zinc/89/32/65/560893265.db2.gz OUQNHAQKSAJYBY-WWGRRREGSA-N 0 2 418.824 3.848 40 0 HHABLN Cc1csc(NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)c2ccccc2)n1 ZINC000223269583 568543568 /nfs/dbraw/zinc/54/35/68/568543568.db2.gz XMUIVQSRLRSCFZ-CQSZACIVSA-N 0 2 413.524 3.844 40 0 HHABLN CCc1cc(S(=O)(=O)Nc2nnc(-c3ccc(OC)cc3)s2)ccc1OC ZINC000223832258 568560228 /nfs/dbraw/zinc/56/02/28/568560228.db2.gz DQNAFACVPVRPLO-UHFFFAOYSA-N 0 2 405.501 3.586 40 0 HHABLN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)ccc1OC(C)=O ZINC000033714046 569351109 /nfs/dbraw/zinc/35/11/09/569351109.db2.gz SVIDJVHVKDEIBP-BOPFTXTBSA-N 0 2 424.409 3.526 40 0 HHABLN CC(C)C[C@@H]1[NH2+][C@H](C(=O)NC(C)C)Cc2cn(Cc3[nH+]ccn3C)c3cccc1c23 ZINC000049171765 291248091 /nfs/dbraw/zinc/24/80/91/291248091.db2.gz CNHBYSCKPCQAJZ-PMACEKPBSA-N 0 2 407.562 3.549 40 0 biogenic,in-vitro HHABLN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)s1 ZINC000012571804 558429473 /nfs/dbraw/zinc/42/94/73/558429473.db2.gz BJFVGHVBRCYGNM-UHFFFAOYSA-N 0 2 422.919 3.807 40 0 HHABLN O=C(NCCSC1CCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000025245477 558635684 /nfs/dbraw/zinc/63/56/84/558635684.db2.gz MXEMEZBWGAOYKN-UHFFFAOYSA-N 0 2 410.586 3.955 40 0 HHABLN CCc1ccc(N2C(=O)C[C@H](c3c(C)[nH]n(-c4nc5ccccc5o4)c3=O)C2=O)cc1 ZINC000100068922 559129420 /nfs/dbraw/zinc/12/94/20/559129420.db2.gz QBCDXYRAGKXNJE-MRXNPFEDSA-N 0 2 416.437 3.637 40 0 HHABLN C=C1[NH+]=C(SCC(=O)[O-])N[C@@H](c2cccc(Cl)c2Cl)C1C(=O)OCC ZINC000408988712 560661547 /nfs/dbraw/zinc/66/15/47/560661547.db2.gz IZWHCPCYLPUGEY-AWEZNQCLSA-N 0 2 403.287 3.649 40 0 HHABLN Cc1nn2c(nc(C)c(CCC(=O)Nc3ccc(Oc4ccc(F)cc4)cc3)c2=O)[nH]1 ZINC000019664483 560875038 /nfs/dbraw/zinc/87/50/38/560875038.db2.gz HHQGPYXPHURWCR-UHFFFAOYSA-N 0 2 421.432 3.537 40 0 HHABLN COC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)c1 ZINC000223639154 568554455 /nfs/dbraw/zinc/55/44/55/568554455.db2.gz OTBHZFSUWOAYFR-UHFFFAOYSA-N 0 2 420.270 3.598 40 0 HHABLN COc1ccc(-c2nnc(NS(=O)(=O)c3c(C)cc(OC)cc3C)s2)cc1 ZINC000225886635 568683327 /nfs/dbraw/zinc/68/33/27/568683327.db2.gz NQIDCDYTLRHEAA-UHFFFAOYSA-N 0 2 405.501 3.640 40 0 HHABLN CC(C)(C)OC(=O)NCCNc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1Cl ZINC000022053446 568764265 /nfs/dbraw/zinc/76/42/65/568764265.db2.gz PCQWTHPPSGNCHN-UHFFFAOYSA-N 0 2 421.881 3.625 40 0 in-vitro HHABLN CN(C)c1cc([C@H]2CCCN2C(=O)C2(Cc3ccccc3)CC[NH+](C)CC2)cc[nH+]1 ZINC000257237953 568786857 /nfs/dbraw/zinc/78/68/57/568786857.db2.gz HIYOIHCFANSBGF-JOCHJYFZSA-N 0 2 406.574 3.766 40 0 HHABLN FC(F)(F)c1ccn(Cc2nnc(Nc3ccn(Cc4ccccc4)n3)s2)n1 ZINC000002731133 568931621 /nfs/dbraw/zinc/93/16/21/568931621.db2.gz UXTLKQYPABJQSB-UHFFFAOYSA-N 0 2 405.409 3.790 40 0 HHABLN O=C([O-])CNc1nc(Nc2cccc(SC(F)(F)F)c2)cc(-c2ccccc2)[nH+]1 ZINC000328981995 568971146 /nfs/dbraw/zinc/97/11/46/568971146.db2.gz GXLGSDZAJRKTFD-UHFFFAOYSA-N 0 2 420.416 3.839 40 0 HHABLN CCOc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OC(C)=O ZINC000033620434 569350772 /nfs/dbraw/zinc/35/07/72/569350772.db2.gz RTAFDJLIRCWRKU-BOPFTXTBSA-N 0 2 408.410 3.826 40 0 HHABLN