smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(Cl)cc2)cc1 ZINC000036719754 521273449 /nfs/dbraw/zinc/27/34/49/521273449.db2.gz OXYQSKGJXKRNST-MDZRGWNJSA-N -1 1 442.821 3.843 40 0 IHABMM COc1ccc([C@@H]2CC(=O)Nc3nc(SCc4cccc(F)c4)[n-]c(=O)c32)c(OC)c1 ZINC000013567367 525235939 /nfs/dbraw/zinc/23/59/39/525235939.db2.gz SWBOZOFSGOJNOI-INIZCTEOSA-N -1 1 441.484 3.693 40 0 IHABMM COc1ccc([C@@H]2CC(=O)Nc3nc(SCc4cccc(F)c4)[n-]c(=O)c32)cc1OC ZINC000013567375 525236973 /nfs/dbraw/zinc/23/69/73/525236973.db2.gz BZKFYYGZBPMWFA-HNNXBMFYSA-N -1 1 441.484 3.693 40 0 IHABMM COc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccc(C)cc4)[n-]c(=O)c32)cc1OC ZINC000013567285 525237041 /nfs/dbraw/zinc/23/70/41/525237041.db2.gz XYDQMZRPTDAKMS-INIZCTEOSA-N -1 1 437.521 3.862 40 0 IHABMM O=C1CCC(=O)N1c1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000012200287 526965140 /nfs/dbraw/zinc/96/51/40/526965140.db2.gz DNMVTRUWTPFJIO-UHFFFAOYSA-N -1 1 432.807 3.813 40 0 IHABMM Cc1cc(=O)[n-]c(SCC(=O)Nc2ccc(I)cc2C(C)C)n1 ZINC000408545243 555794462 /nfs/dbraw/zinc/79/44/62/555794462.db2.gz WWKFELFXIGJFLP-UHFFFAOYSA-N -1 1 443.310 3.949 40 0 IHABMM COc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2)cc1 ZINC000408601791 555970631 /nfs/dbraw/zinc/97/06/31/555970631.db2.gz HKIQZUTZGRIMLX-UHFFFAOYSA-N -1 1 442.493 3.522 40 0 IHABMM COc1cccc([N-]S(=O)(=O)c2cccc(N3C(=O)[C@H]4CC[C@@](C)(C3=O)C4(C)C)c2)c1 ZINC000408721861 556149367 /nfs/dbraw/zinc/14/93/67/556149367.db2.gz MEWOTWPYJJTNJB-XXBNENTESA-N -1 1 442.537 3.812 40 0 IHABMM CCOc1cccc2c(C)nc(Nc3nc(CSc4nnc(C)s4)cc(=O)[n-]3)nc12 ZINC000009936724 556318562 /nfs/dbraw/zinc/31/85/62/556318562.db2.gz JAKZUIUTELDGLT-UHFFFAOYSA-N -1 1 441.542 3.616 40 0 IHABMM O=C(c1cc(Br)ccc1[O-])N1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000036611192 556506890 /nfs/dbraw/zinc/50/68/90/556506890.db2.gz PMYBCGQSUGOWAQ-UHFFFAOYSA-N -1 1 427.701 3.905 40 0 IHABMM CCOC(=O)c1cccc([N-]S(=O)(=O)c2ccc(OC)c(Br)c2)c1C ZINC000013672262 556552615 /nfs/dbraw/zinc/55/26/15/556552615.db2.gz ASSXYTCMKSBJSO-UHFFFAOYSA-N -1 1 428.304 3.744 40 0 IHABMM CCOC(=O)C1CCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2C)CC1 ZINC000013680835 556556661 /nfs/dbraw/zinc/55/66/61/556556661.db2.gz BGVBONIENOASGE-UHFFFAOYSA-N -1 1 444.553 3.520 40 0 IHABMM CC[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccc(C(C)C)cc1)CC(=O)N2 ZINC000040390443 556636984 /nfs/dbraw/zinc/63/69/84/556636984.db2.gz ZNCCGRRQANXUNU-ROUUACIJSA-N -1 1 437.544 3.727 40 0 IHABMM Cc1nccn1-c1ccc(CNC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)cc1 ZINC000044903732 556678979 /nfs/dbraw/zinc/67/89/79/556678979.db2.gz FLHAHHHWTZPXFK-UHFFFAOYSA-N -1 1 446.532 3.912 40 0 IHABMM CCC(CC)C(=O)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)CC1CCCCC1)CC2 ZINC000019500175 556772055 /nfs/dbraw/zinc/77/20/55/556772055.db2.gz SPJAALQOTSTBDO-NRFANRHFSA-N -1 1 442.604 3.725 40 0 IHABMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1 ZINC000408923262 556892442 /nfs/dbraw/zinc/89/24/42/556892442.db2.gz GQVBOUFCSPSAGK-UHFFFAOYSA-N -1 1 446.550 3.914 40 0 IHABMM O=C(COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1Cl)NCc1ccc(F)cc1 ZINC000020023112 556965812 /nfs/dbraw/zinc/96/58/12/556965812.db2.gz CEWOMZVETVJENC-UHFFFAOYSA-N -1 1 448.903 3.975 40 0 IHABMM O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000020048748 556974473 /nfs/dbraw/zinc/97/44/73/556974473.db2.gz HLDMKABCULLESK-UHFFFAOYSA-N -1 1 435.505 3.867 40 0 IHABMM COc1cc(-c2nc3ccccc3c(=O)[n-]2)ccc1OS(=O)(=O)c1ccc(F)cc1 ZINC000409271009 557042747 /nfs/dbraw/zinc/04/27/47/557042747.db2.gz JETAFGCIKSAUQQ-UHFFFAOYSA-N -1 1 426.425 3.918 40 0 IHABMM CCN1CCN(C(=O)c2ncccc2[O-])C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O ZINC000585183631 557139388 /nfs/dbraw/zinc/13/93/88/557139388.db2.gz UNELPSYOVIXJHO-FQEVSTJZSA-N -1 1 447.510 3.757 40 0 IHABMM COc1ccc(OC[C@H](C)NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1 ZINC000010112618 557205220 /nfs/dbraw/zinc/20/52/20/557205220.db2.gz HAHTZQRPNFBZIX-KRWDZBQOSA-N -1 1 440.521 3.693 40 0 IHABMM O=C([O-])c1ccccc1[C@H]1c2c(O)n(-c3ccc(F)cc3)c(O)c2ON1c1ccccc1 ZINC000102740767 557306739 /nfs/dbraw/zinc/30/67/39/557306739.db2.gz VARXRXVMXBPTGE-ACRUOGEOSA-N -1 1 432.407 3.575 40 0 IHABMM O=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(=O)[n-]c(SCc3ccc(Cl)cc3)nc2N1 ZINC000013567423 557346049 /nfs/dbraw/zinc/34/60/49/557346049.db2.gz JQAVYYOHTIWXRQ-AWEZNQCLSA-N -1 1 441.896 3.918 40 0 IHABMM COc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4F)[n-]c(=O)c32)cc1OC ZINC000013567380 557346121 /nfs/dbraw/zinc/34/61/21/557346121.db2.gz DYQVWNPWRDNJIW-CQSZACIVSA-N -1 1 441.484 3.693 40 0 IHABMM O=C1C[C@H](c2ccc3c(c2)OCO3)c2c(=O)[n-]c(SCc3ccc(Cl)cc3)nc2N1 ZINC000013567424 557346281 /nfs/dbraw/zinc/34/62/81/557346281.db2.gz JQAVYYOHTIWXRQ-CQSZACIVSA-N -1 1 441.896 3.918 40 0 IHABMM COC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)c1 ZINC000026114904 557441928 /nfs/dbraw/zinc/44/19/28/557441928.db2.gz ONYVBHXPJQHLIO-UHFFFAOYSA-N -1 1 448.566 3.540 40 0 IHABMM CN(C)C(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)cc1 ZINC000223307800 557457548 /nfs/dbraw/zinc/45/75/48/557457548.db2.gz SZWANEVGNSQQAI-UHFFFAOYSA-N -1 1 436.839 3.627 40 0 IHABMM COc1cccc(CCCNC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)c1 ZINC000223968846 557536084 /nfs/dbraw/zinc/53/60/84/557536084.db2.gz ZKSLBMYCBTXTET-UHFFFAOYSA-N -1 1 442.512 3.998 40 0 IHABMM O=C(NCc1ccc2c(c1)OCO2)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000223975929 557537582 /nfs/dbraw/zinc/53/75/82/557537582.db2.gz UZKJHODJXIMFJT-UHFFFAOYSA-N -1 1 444.896 3.800 40 0 IHABMM COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccccc3F)cc2)cc1OC ZINC000223990467 557540493 /nfs/dbraw/zinc/54/04/93/557540493.db2.gz JKSCRJOCFHZXCY-UHFFFAOYSA-N -1 1 430.457 3.896 40 0 IHABMM COc1ccc(S(=O)(=O)[N-]c2ccc3c4c(cccc42)CC3)cc1C(=O)N1CCCC1 ZINC000224031535 557548167 /nfs/dbraw/zinc/54/81/67/557548167.db2.gz NNNUROJQQIXXLA-UHFFFAOYSA-N -1 1 436.533 3.984 40 0 IHABMM Cc1c([N-]S(=O)(=O)c2ccccc2)cccc1C(=O)NCCOc1ccc(F)cc1 ZINC000224079713 557557106 /nfs/dbraw/zinc/55/71/06/557557106.db2.gz HHJBQJSVZDQTLN-UHFFFAOYSA-N -1 1 428.485 3.744 40 0 IHABMM COc1ccc(OC)c(CN(C)C(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)c1 ZINC000224081544 557557789 /nfs/dbraw/zinc/55/77/89/557557789.db2.gz WPLKNNMNOTXYFD-UHFFFAOYSA-N -1 1 440.521 3.777 40 0 IHABMM COc1ccc(OCCNC(=O)c2ccc(C)c([N-]S(=O)(=O)c3ccccc3)c2)cc1 ZINC000224083781 557558024 /nfs/dbraw/zinc/55/80/24/557558024.db2.gz PNVPXCCWRNILRG-UHFFFAOYSA-N -1 1 440.521 3.613 40 0 IHABMM COc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)c1 ZINC000224573973 557625887 /nfs/dbraw/zinc/62/58/87/557625887.db2.gz GBTDSCHJVZZZBS-UHFFFAOYSA-N -1 1 426.494 3.822 40 0 IHABMM CC(=O)N1CCCc2cc(S(=O)(=O)[N-]c3ccc4c(c3)sc(=O)n4C(C)C)ccc21 ZINC000225177792 557696790 /nfs/dbraw/zinc/69/67/90/557696790.db2.gz UXYTVVQIHINHRM-UHFFFAOYSA-N -1 1 445.566 3.744 40 0 IHABMM C[C@]12C[C@H](CC(C)(C)C1)[N@H+]([C@@H](C(=O)[O-])c1c[nH]c3cc(NC(=O)/C=C/C(=O)[O-])ccc31)C2 ZINC000217936885 569179923 /nfs/dbraw/zinc/17/99/23/569179923.db2.gz OGOIDEGCILKTIU-KAKMSODBSA-N -1 1 439.512 3.774 40 0 IHABMM CC(C)CNC(=O)COc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1 ZINC000108217399 569252766 /nfs/dbraw/zinc/25/27/66/569252766.db2.gz FLBYYSBOBZCWBX-UHFFFAOYSA-N -1 1 431.341 3.945 40 0 IHABMM COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3)c2)cc1 ZINC000408552224 555878763 /nfs/dbraw/zinc/87/87/63/555878763.db2.gz PKNXDEIDEYRYJP-UHFFFAOYSA-N -1 1 440.477 3.535 40 0 IHABMM CCOC(=O)Nc1cc(S(=O)(=O)[N-]c2cccc(Br)c2)ccc1OC ZINC000408585901 555936592 /nfs/dbraw/zinc/93/65/92/555936592.db2.gz KSAKFSJJPWKNIT-UHFFFAOYSA-N -1 1 429.292 3.827 40 0 IHABMM COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)c1 ZINC000408588432 555938453 /nfs/dbraw/zinc/93/84/53/555938453.db2.gz GFAZERMFCUITQT-UHFFFAOYSA-N -1 1 426.494 3.822 40 0 IHABMM O=C([O-])C(=Cc1ccc(N2CCOCC2)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408633594 556008459 /nfs/dbraw/zinc/00/84/59/556008459.db2.gz KRMFBVBKJDZIQU-PTNGSMBKSA-N -1 1 432.889 3.773 40 0 IHABMM O=C(Nc1cccc(N2CCCC2=O)c1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000015176611 556508145 /nfs/dbraw/zinc/50/81/45/556508145.db2.gz UEHNAACNWKGSAC-UHFFFAOYSA-N -1 1 435.505 3.867 40 0 IHABMM Cc1cc([O-])c(CC(Cc2c(O)cc(C)oc2=O)c2cccc(Br)c2)c(=O)o1 ZINC000016756434 556639234 /nfs/dbraw/zinc/63/92/34/556639234.db2.gz TVVBYEKNHLYPDN-UHFFFAOYSA-N -1 1 447.281 3.953 40 0 IHABMM COc1ccccc1Nc1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccc(C(C)C)cc1)CC(=O)N2 ZINC000040400061 556642969 /nfs/dbraw/zinc/64/29/69/556642969.db2.gz KODUIRCHXYUSDA-MRXNPFEDSA-N -1 1 447.495 3.710 40 0 IHABMM CC(C)(C)c1ccc(OCC(=O)N2CC[C@H](c3cc(=O)[n-]c(-c4ccccn4)n3)C2)cc1 ZINC000019084485 556698427 /nfs/dbraw/zinc/69/84/27/556698427.db2.gz KAVBYJNIYDSURS-KRWDZBQOSA-N -1 1 432.524 3.937 40 0 IHABMM Cc1cccc(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[n-]2)CN(C(=O)C2CCCC2)CC3)c1 ZINC000019234420 556718460 /nfs/dbraw/zinc/71/84/60/556718460.db2.gz WBAIFWFHJNJXTC-JOCHJYFZSA-N -1 1 448.567 3.521 40 0 IHABMM CSCC[C@H](NC(=O)c1ccc2c(c1)CCCC2)c1cc(=O)[n-]c(-c2ccccn2)n1 ZINC000019573910 556814026 /nfs/dbraw/zinc/81/40/26/556814026.db2.gz QEBDQWXUAFIHPG-IBGZPJMESA-N -1 1 434.565 3.935 40 0 IHABMM O=C(OC1=C([O-])N(c2ccccc2Cl)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409277659 557041788 /nfs/dbraw/zinc/04/17/88/557041788.db2.gz BNSJBFOILIRLPK-BGYRXZFFSA-N -1 1 449.846 3.664 40 0 IHABMM COc1ccc(C)cc1NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000409334408 557066958 /nfs/dbraw/zinc/06/69/58/557066958.db2.gz XMSCKIIRYOMMCP-UHFFFAOYSA-N -1 1 438.552 3.667 40 0 IHABMM O=C(C1CC1)N1CCc2nc3cc([C@@H]4CCCCN4Cc4cccs4)[n-]n3c(=O)c2C1 ZINC000100233928 557251418 /nfs/dbraw/zinc/25/14/18/557251418.db2.gz CSMUYOWCZFAHRF-FQEVSTJZSA-N -1 1 437.569 3.518 40 0 IHABMM Cn1c(=O)c(C(c2ccccc2)c2c(O)c3ccccc3n(C)c2=O)c([O-])c2ccccc21 ZINC000102971739 557311190 /nfs/dbraw/zinc/31/11/90/557311190.db2.gz NQWMMPBLNCXRNP-UHFFFAOYSA-N -1 1 438.483 3.982 40 0 IHABMM O=S(=O)([N-]c1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)c1ccccc1 ZINC000222983461 557411298 /nfs/dbraw/zinc/41/12/98/557411298.db2.gz GGHCTGWGWAPMRB-UHFFFAOYSA-N -1 1 448.953 3.892 40 0 IHABMM CC(C)NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000223920247 557528985 /nfs/dbraw/zinc/52/89/85/557528985.db2.gz FQTROPJWFDCKCT-UHFFFAOYSA-N -1 1 437.521 3.878 40 0 IHABMM COc1ccccc1CCCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1 ZINC000223968763 557536062 /nfs/dbraw/zinc/53/60/62/557536062.db2.gz VFIABBKHYDPAMR-UHFFFAOYSA-N -1 1 442.512 3.998 40 0 IHABMM COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N(C)Cc3ccccc3)cc2)cc1OC ZINC000223988106 557539958 /nfs/dbraw/zinc/53/99/58/557539958.db2.gz GNFQFEXFMBURHR-UHFFFAOYSA-N -1 1 440.521 3.777 40 0 IHABMM COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3ccc(F)cc3)cc2C)cc1 ZINC000224014937 557544591 /nfs/dbraw/zinc/54/45/91/557544591.db2.gz BQRBGCAKFZYSFT-UHFFFAOYSA-N -1 1 428.485 3.874 40 0 IHABMM COc1ccccc1OCCNC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1C ZINC000224078891 557557100 /nfs/dbraw/zinc/55/71/00/557557100.db2.gz PIIFZVGEXQTGRA-UHFFFAOYSA-N -1 1 440.521 3.613 40 0 IHABMM COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N(C)Cc3ccccc3F)cc2)cc1 ZINC000224085359 557558636 /nfs/dbraw/zinc/55/86/36/557558636.db2.gz WZEYPWRNAXUYEV-UHFFFAOYSA-N -1 1 428.485 3.907 40 0 IHABMM COC(=O)c1cc([N-]S(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)ccc1Cl ZINC000224087730 557558846 /nfs/dbraw/zinc/55/88/46/557558846.db2.gz ZSHILAXHCZEURX-UHFFFAOYSA-N -1 1 428.919 3.608 40 0 IHABMM CCCCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC)cc1 ZINC000225695003 557765026 /nfs/dbraw/zinc/76/50/26/557765026.db2.gz UVUUWVBGNFOCQR-UHFFFAOYSA-N -1 1 434.539 3.841 40 0 IHABMM CCCn1c2ccc(S(=O)(=O)[N-]c3ccc(C)c(N4CCCC4=O)c3)cc2sc1=O ZINC000225733366 557770283 /nfs/dbraw/zinc/77/02/83/557770283.db2.gz UUCQKGCCHKNJAK-UHFFFAOYSA-N -1 1 445.566 3.709 40 0 IHABMM CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N(C(=O)c1ncccc1[O-])[C@@H]2Cc1ccccc1 ZINC000257242182 568684673 /nfs/dbraw/zinc/68/46/73/568684673.db2.gz IBKOXNLMJNGMDH-OZOJTDJHSA-N -1 1 433.552 3.793 40 0 IHABMM CS(=O)(=O)c1c[n-]nc1[C@@H]1CCCN(C(=O)C2(c3ccc(Cl)cc3)CCCC2)C1 ZINC000257317540 568718872 /nfs/dbraw/zinc/71/88/72/568718872.db2.gz VKECXJWNYWFSFR-OAHLLOKOSA-N -1 1 435.977 3.685 40 0 IHABMM CS(=O)(=O)c1cn[n-]c1[C@@H]1CCCN(C(=O)C2(c3ccc(Cl)cc3)CCCC2)C1 ZINC000257317540 568718873 /nfs/dbraw/zinc/71/88/73/568718873.db2.gz VKECXJWNYWFSFR-OAHLLOKOSA-N -1 1 435.977 3.685 40 0 IHABMM O=C1N[C@@H](c2ccc(C(F)(F)F)cc2)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000008741777 569472966 /nfs/dbraw/zinc/47/29/66/569472966.db2.gz OIZHACYCJSJBLX-JKIFEVAISA-N -1 1 432.320 3.809 40 0 IHABMM CCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(Cl)cc2)cc1 ZINC000012291651 521272624 /nfs/dbraw/zinc/27/26/24/521272624.db2.gz OXYQSKGJXKRNST-FCEWJHQRSA-N -1 1 442.821 3.843 40 0 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3.750 40 0 IHABMM Cc1ccc(C(=O)N2CCCC[C@H]2c2nc3c(c(=O)[n-]2)CN(C(=O)C2CCCC2)CC3)cc1 ZINC000019135440 556706205 /nfs/dbraw/zinc/70/62/05/556706205.db2.gz VXYSTGJYWYTADC-QFIPXVFZSA-N -1 1 448.567 3.933 40 0 IHABMM CSCC[C@@H](NC(=O)c1cc2ccc(F)cc2[nH]1)c1cc(=O)[n-]c(-c2ccccn2)n1 ZINC000019573901 556813993 /nfs/dbraw/zinc/81/39/93/556813993.db2.gz UUHDWFHKPHDFCB-OAHLLOKOSA-N -1 1 437.500 3.677 40 0 IHABMM CSCC[C@@H](NC(=O)c1csc2c1CCCC2)c1cc(=O)[n-]c(-c2ccccn2)n1 ZINC000019573932 556813999 /nfs/dbraw/zinc/81/39/99/556813999.db2.gz TWWJPUYANUVGIB-MRXNPFEDSA-N -1 1 440.594 3.996 40 0 IHABMM C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+]([C@H](C(=O)[O-])c1c[nH]c3cc(NC(=O)/C=C/C(=O)[O-])ccc31)C2 ZINC000036357478 556902298 /nfs/dbraw/zinc/90/22/98/556902298.db2.gz OGOIDEGCILKTIU-VSBRJSFKSA-N -1 1 439.512 3.774 40 0 IHABMM CCOC(=O)c1cc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)ccc1Cl ZINC000216235312 557141126 /nfs/dbraw/zinc/14/11/26/557141126.db2.gz XAWKMOTWYBYUQL-UHFFFAOYSA-N -1 1 436.917 3.753 40 0 IHABMM 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438.933 3.543 40 0 IHABMM CCOC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)OC)c2)ccc1Cl ZINC000223832638 557518585 /nfs/dbraw/zinc/51/85/85/557518585.db2.gz NILOCTCLXIDEJC-UHFFFAOYSA-N -1 1 432.281 3.758 40 0 IHABMM CCOc1ccc(CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 ZINC000223984915 557539378 /nfs/dbraw/zinc/53/93/78/557539378.db2.gz HRJUUULAXYGQNH-UHFFFAOYSA-N -1 1 440.521 3.825 40 0 IHABMM COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3cccc(F)c3)cc2)cc1OC ZINC000223990616 557540614 /nfs/dbraw/zinc/54/06/14/557540614.db2.gz FIWCEZPKAILUEV-UHFFFAOYSA-N -1 1 430.457 3.896 40 0 IHABMM COc1ccc([C@H](C)NC(=O)c2cccc([N-]S(=O)(=O)c3ccc(OC)cc3)c2)cc1 ZINC000224043286 557550450 /nfs/dbraw/zinc/55/04/50/557550450.db2.gz DTISQAPYKHUOTF-INIZCTEOSA-N -1 1 440.521 3.996 40 0 IHABMM COc1ccc(CN(C)C(=O)c2cccc([N-]S(=O)(=O)c3ccc(OC)cc3)c2)cc1 ZINC000224044554 557550675 /nfs/dbraw/zinc/55/06/75/557550675.db2.gz BFYNCQYIEQNWTQ-UHFFFAOYSA-N -1 1 440.521 3.777 40 0 IHABMM 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IHABMM COc1ccc(OCCNC(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000016517233 556613493 /nfs/dbraw/zinc/61/34/93/556613493.db2.gz XUGGIQHDDYABIQ-UHFFFAOYSA-N -1 1 440.521 3.613 40 0 IHABMM CCN1CCN(C(=O)c2ncccc2[O-])C[C@@H](Cc2ccccc2-c2ccc(C)cc2)C1=O ZINC000257220106 556707355 /nfs/dbraw/zinc/70/73/55/556707355.db2.gz DJOLBIQRPJYTLB-JOCHJYFZSA-N -1 1 443.547 3.926 40 0 IHABMM O=C(CC1CCCC1)N1CCc2nc([C@@H]3CCCCN3C(=O)c3ccccc3)[n-]c(=O)c2C1 ZINC000019368836 556746932 /nfs/dbraw/zinc/74/69/32/556746932.db2.gz HQFXEEKXQNQLST-QFIPXVFZSA-N -1 1 448.567 3.602 40 0 IHABMM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)c(OC)c1 ZINC000095483637 556757300 /nfs/dbraw/zinc/75/73/00/556757300.db2.gz JHOANXJVAKMHAI-VJBWXMMDSA-N -1 1 430.460 3.755 40 0 IHABMM COc1ccccc1C(=O)N[C@H](Cc1cc(=O)[n-]c(-c2ccccn2)n1)c1ccccc1 ZINC000019568912 556808944 /nfs/dbraw/zinc/80/89/44/556808944.db2.gz COXLTBVHHQGAAU-OAQYLSRUSA-N -1 1 426.476 3.554 40 0 IHABMM 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555976770 /nfs/dbraw/zinc/97/67/70/555976770.db2.gz XBDVCLJRTFTEJU-UHFFFAOYSA-N -1 1 429.325 3.575 40 0 IHABMM CC(C)NC(=O)c1ccccc1NC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000010370825 556333404 /nfs/dbraw/zinc/33/34/04/556333404.db2.gz NLHJETYJIIQYRI-UHFFFAOYSA-N -1 1 437.521 3.878 40 0 IHABMM CCc1c(C)nc(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCCCC3)[n-]c1=O ZINC000015022373 556488225 /nfs/dbraw/zinc/48/82/25/556488225.db2.gz QNVWPOYPLNFURZ-UHFFFAOYSA-N -1 1 449.598 3.879 40 0 IHABMM COC(=O)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000101014894 556644047 /nfs/dbraw/zinc/64/40/47/556644047.db2.gz ILJJGQCDYHLQGO-VABKMULXSA-N -1 1 442.471 3.833 40 0 IHABMM C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+]([C@H](C(=O)[O-])c1c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc13)C2 ZINC000036354295 556902259 /nfs/dbraw/zinc/90/22/59/556902259.db2.gz STLBHMKQPRVJEE-OECQAKIHSA-N -1 1 441.528 3.998 40 0 IHABMM COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc([O-])c(Cl)c1 ZINC000409056298 556934228 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FFGLZQVLWSTFEQ-UHFFFAOYSA-N -1 1 432.542 3.515 40 0 IHABMM O=C(C1CC1)N1CCc2cc(S(=O)(=O)[N-]c3ccc(Cc4ccncc4)cc3)ccc21 ZINC000225175033 557696457 /nfs/dbraw/zinc/69/64/57/557696457.db2.gz HXPKUDOVNISRKC-UHFFFAOYSA-N -1 1 433.533 3.772 40 0 IHABMM COC(=O)c1cc(S(=O)(=O)[N-]c2ccc3c(c2)sc(=O)n3C(C)C)ccc1Cl ZINC000225177566 557696701 /nfs/dbraw/zinc/69/67/01/557696701.db2.gz CILXFMXUUTULOI-UHFFFAOYSA-N -1 1 440.930 3.885 40 0 IHABMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2C)cc1 ZINC000013681418 132353314 /nfs/dbraw/zinc/35/33/14/132353314.db2.gz NRERAZRUJWOOOO-UHFFFAOYSA-N -1 1 435.505 3.703 40 0 IHABMM CN(c1cccc([N-]S(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1)S(C)(=O)=O ZINC000044886577 523646548 /nfs/dbraw/zinc/64/65/48/523646548.db2.gz ZSYKSJHRBQOIKU-UHFFFAOYSA-N -1 1 432.523 3.676 40 0 IHABMM COc1ccc(CN(C)C(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)cc1OC ZINC000020451733 524000798 /nfs/dbraw/zinc/00/07/98/524000798.db2.gz ILDHZBLYVHIRTN-UHFFFAOYSA-N -1 1 440.521 3.777 40 0 IHABMM COc1ccc(NC(=O)CSc2nnc([N-]C(=O)c3c(F)cccc3F)s2)cc1 ZINC000035316123 524515541 /nfs/dbraw/zinc/51/55/41/524515541.db2.gz GJJOAIRJABEMBO-UHFFFAOYSA-N -1 1 436.465 3.808 40 0 IHABMM COc1ccc([C@H]2CC(=O)Nc3nc(SCc4cccc(C)c4)[n-]c(=O)c32)c(OC)c1 ZINC000013567324 525402809 /nfs/dbraw/zinc/40/28/09/525402809.db2.gz MMDDNDCQILMPCB-QGZVFWFLSA-N -1 1 437.521 3.862 40 0 IHABMM COc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4C)[n-]c(=O)c32)c(OC)c1 ZINC000013567364 525403340 /nfs/dbraw/zinc/40/33/40/525403340.db2.gz VYNVVVRAWKAMPM-QGZVFWFLSA-N -1 1 437.521 3.862 40 0 IHABMM Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000022913488 526253474 /nfs/dbraw/zinc/25/34/74/526253474.db2.gz RCOPCFWTFIXPAF-UHFFFAOYSA-N -1 1 449.576 3.754 40 0 IHABMM O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000408543443 555790683 /nfs/dbraw/zinc/79/06/83/555790683.db2.gz DLFFPMOXLWCRMK-UHFFFAOYSA-N -1 1 449.532 3.976 40 0 IHABMM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1)N1CCCC1 ZINC000408556097 555893289 /nfs/dbraw/zinc/89/32/89/555893289.db2.gz HODXEFAWMLBPQS-UHFFFAOYSA-N -1 1 429.325 3.795 40 0 IHABMM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)cc1)N1CCCCCC1 ZINC000408598141 555956479 /nfs/dbraw/zinc/95/64/79/555956479.db2.gz XIAGHGFURJGKEE-UHFFFAOYSA-N -1 1 431.514 3.667 40 0 IHABMM CCOc1cc(S(=O)(=O)Nc2ccccc2C(=O)[O-])c(OCC)cc1Br ZINC000011613992 556342364 /nfs/dbraw/zinc/34/23/64/556342364.db2.gz QOMQAORJANDTFD-UHFFFAOYSA-N -1 1 444.303 3.746 40 0 IHABMM COc1ccc(CNC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(C)c2)cc1OC ZINC000030854106 556509559 /nfs/dbraw/zinc/50/95/59/556509559.db2.gz PEMNNBQLRYMUAX-UHFFFAOYSA-N -1 1 440.521 3.743 40 0 IHABMM CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)ccc1OC ZINC000013676749 556554497 /nfs/dbraw/zinc/55/44/97/556554497.db2.gz BOVNFJXJXWCMMD-UHFFFAOYSA-N -1 1 436.839 3.918 40 0 IHABMM COc1ccccc1NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000016147221 556585598 /nfs/dbraw/zinc/58/55/98/556585598.db2.gz ICHGLLOZPGSMKP-UHFFFAOYSA-N -1 1 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PQMHCUQTAFFXMM-UHFFFAOYSA-N -1 1 440.521 3.743 40 0 IHABMM COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3cccc(F)c3)cc2C)cc1 ZINC000224091627 557559504 /nfs/dbraw/zinc/55/95/04/557559504.db2.gz AMWNCWYEJFKXPC-UHFFFAOYSA-N -1 1 428.485 3.874 40 0 IHABMM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c(C)c1 ZINC000225710523 557767401 /nfs/dbraw/zinc/76/74/01/557767401.db2.gz LKCIORZZVZWIGK-UHFFFAOYSA-N -1 1 434.539 3.930 40 0 IHABMM CC(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4[C@H](C)CCC[C@H]4C)[n-]c(=O)c32)cc1 ZINC000059816755 569249719 /nfs/dbraw/zinc/24/97/19/569249719.db2.gz MFQIXWXKSRYDIE-IIDMSEBBSA-N -1 1 437.544 3.725 40 0 IHABMM O=C1N[C@@H](c2cccc(Br)c2)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000009704295 569297801 /nfs/dbraw/zinc/29/78/01/569297801.db2.gz QFHWXDRJPSSTMX-JKIFEVAISA-N -1 1 443.219 3.553 40 0 IHABMM COc1cccc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4F)[n-]c(=O)c32)c1OC ZINC000013567353 524114478 /nfs/dbraw/zinc/11/44/78/524114478.db2.gz RWFHAPUDAUXOJR-AWEZNQCLSA-N -1 1 441.484 3.693 40 0 IHABMM COc1cccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4F)[n-]c(=O)c32)c1OC ZINC000013567354 524175232 /nfs/dbraw/zinc/17/52/32/524175232.db2.gz RWFHAPUDAUXOJR-CQSZACIVSA-N -1 1 441.484 3.693 40 0 IHABMM COc1ccc(OC)c([C@H]2CC(=O)Nc3nc(SCc4ccc(C)cc4)[n-]c(=O)c32)c1 ZINC000013567274 524913791 /nfs/dbraw/zinc/91/37/91/524913791.db2.gz HDIUXVJEIXDJMS-QGZVFWFLSA-N -1 1 437.521 3.862 40 0 IHABMM CC(=O)Nc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)N3CCCCCC3)cc2)c1 ZINC000408584470 555937322 /nfs/dbraw/zinc/93/73/22/555937322.db2.gz QCYZJOOYCKLOOC-UHFFFAOYSA-N -1 1 430.530 3.854 40 0 IHABMM O=C(COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1Cl)NCCc1ccccc1 ZINC000408597274 555964694 /nfs/dbraw/zinc/96/46/94/555964694.db2.gz YHJMLAZUEKNNSQ-UHFFFAOYSA-N -1 1 444.940 3.879 40 0 IHABMM O=C([O-])CC[C@H](c1ccccc1)N1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000408605727 555966138 /nfs/dbraw/zinc/96/61/38/555966138.db2.gz GNGDCDXEBBPVIC-LJQANCHMSA-N -1 1 431.330 3.813 40 0 IHABMM O=C([O-])CC[C@H](c1ccccc1)N1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000408604062 555973449 /nfs/dbraw/zinc/97/34/49/555973449.db2.gz CZOUPTHVBLYPSU-LJQANCHMSA-N -1 1 431.330 3.813 40 0 IHABMM CC(C)(C)C(=O)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)CC1CCCCC1)CC2 ZINC000019081359 556696020 /nfs/dbraw/zinc/69/60/20/556696020.db2.gz NSBXEFACTNZODR-LJQANCHMSA-N -1 1 428.577 3.747 40 0 IHABMM Cc1nc(C)c(C(=O)N[C@H](Cc2cc(=O)[n-]c(-c3ccccn3)n2)c2ccccc2)s1 ZINC000019560230 556801840 /nfs/dbraw/zinc/80/18/40/556801840.db2.gz UJFIYNDJJCTWAY-LJQANCHMSA-N -1 1 431.521 3.619 40 0 IHABMM CC(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4[C@H](C)CCC[C@@H]4C)[n-]c(=O)c32)cc1 ZINC000059816748 556804671 /nfs/dbraw/zinc/80/46/71/556804671.db2.gz MFQIXWXKSRYDIE-RVKKMQEKSA-N -1 1 437.544 3.725 40 0 IHABMM CSCC[C@H](NC(=O)c1cc2ccc(F)cc2[nH]1)c1cc(=O)[n-]c(-c2ccccn2)n1 ZINC000019573904 556814065 /nfs/dbraw/zinc/81/40/65/556814065.db2.gz UUHDWFHKPHDFCB-HNNXBMFYSA-N -1 1 437.500 3.677 40 0 IHABMM C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+]([C@H](C(=O)[O-])c1c[nH]c3ccc(NC(=O)/C=C/C(=O)[O-])cc31)C2 ZINC000036358525 556902332 /nfs/dbraw/zinc/90/23/32/556902332.db2.gz VZCFUIKILGYNGM-VSBRJSFKSA-N -1 1 439.512 3.774 40 0 IHABMM COc1cc(C=C(Sc2nc(C)n[nH]2)C(=O)[O-])ccc1OCc1ccc2c(c1)OCO2 ZINC000409188939 556988919 /nfs/dbraw/zinc/98/89/19/556988919.db2.gz KUXNFIOTZFEWME-OCKHKDLRSA-N -1 1 441.465 3.647 40 0 IHABMM COc1cc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])ccc1OCc1ccc2c(c1)OCO2 ZINC000409188939 556988922 /nfs/dbraw/zinc/98/89/22/556988922.db2.gz KUXNFIOTZFEWME-OCKHKDLRSA-N -1 1 441.465 3.647 40 0 IHABMM CCCC(=O)N1CCc2nc3cc([C@H]4CCCCN4Cc4cccs4)[n-]n3c(=O)c2C1 ZINC000100233841 557251377 /nfs/dbraw/zinc/25/13/77/557251377.db2.gz SPIAVWGZNULENC-HXUWFJFHSA-N -1 1 439.585 3.908 40 0 IHABMM CC(C)C(=O)N1CCc2nc3cc([C@H]4CCCCN4Cc4ccsc4)[n-]n3c(=O)c2C1 ZINC000100233872 557251539 /nfs/dbraw/zinc/25/15/39/557251539.db2.gz CULVNRZOWNJMPW-HXUWFJFHSA-N -1 1 439.585 3.764 40 0 IHABMM CCOc1ccc([N-]S(=O)(=O)c2cc(C)n(S(=O)(=O)c3ccccc3)c2C)cc1 ZINC000013585955 557356139 /nfs/dbraw/zinc/35/61/39/557356139.db2.gz XHKVTMHDWMLKER-UHFFFAOYSA-N -1 1 434.539 3.541 40 0 IHABMM COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)c1 ZINC000026116914 557447938 /nfs/dbraw/zinc/44/79/38/557447938.db2.gz FPMYPVAQZGAWLY-UHFFFAOYSA-N -1 1 448.566 3.622 40 0 IHABMM CSc1ccc(S(=O)(=O)[N-]c2ccc(C)c(Cl)c2)cc1C(=O)N1CCOCC1 ZINC000026117310 557448573 /nfs/dbraw/zinc/44/85/73/557448573.db2.gz XNSHQMBCYTXBHI-UHFFFAOYSA-N -1 1 440.974 3.644 40 0 IHABMM COC[C@@H](C)Nc1ccc(C(=O)OC(C)C)cc1S(=O)(=O)[N-]c1ccc(OC)cc1 ZINC000223428158 557471301 /nfs/dbraw/zinc/47/13/01/557471301.db2.gz LXTPXLGPBCFJMC-OAHLLOKOSA-N -1 1 436.530 3.508 40 0 IHABMM COc1cccc(-c2noc(C[N-]S(=O)(=O)Cc3ccc(Cl)cc3Cl)n2)c1 ZINC000223645934 557496176 /nfs/dbraw/zinc/49/61/76/557496176.db2.gz PDCOUXBJMSGABG-UHFFFAOYSA-N -1 1 428.297 3.672 40 0 IHABMM COc1ccccc1OC[C@@H](C)NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000223971517 557536609 /nfs/dbraw/zinc/53/66/09/557536609.db2.gz AHSBFFLSFZRMFZ-QGZVFWFLSA-N -1 1 440.521 3.693 40 0 IHABMM CCOc1cc(CNC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)ccc1OC ZINC000223971306 557536713 /nfs/dbraw/zinc/53/67/13/557536713.db2.gz JIAQNFCZBOKNOG-UHFFFAOYSA-N -1 1 440.521 3.825 40 0 IHABMM COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3ccc(OC)cc3OC)c2)cc1 ZINC000224037777 557549539 /nfs/dbraw/zinc/54/95/39/557549539.db2.gz YVAHRPMGUCNMKL-UHFFFAOYSA-N -1 1 442.493 3.766 40 0 IHABMM CCOCCCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl ZINC000224067410 557554723 /nfs/dbraw/zinc/55/47/23/557554723.db2.gz UNRCTVAMFUKFHL-UHFFFAOYSA-N -1 1 431.341 3.951 40 0 IHABMM CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000224075513 557556080 /nfs/dbraw/zinc/55/60/80/557556080.db2.gz HXXRRQOEJHXAIO-UHFFFAOYSA-N -1 1 438.505 3.531 40 0 IHABMM CSc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCC3=O)c(C)c2)cc1NC(C)=O ZINC000224581791 557627014 /nfs/dbraw/zinc/62/70/14/557627014.db2.gz ZTALYCUNNZAROH-UHFFFAOYSA-N -1 1 433.555 3.603 40 0 IHABMM CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc4c(c3)sc(=O)n4C(C)C)ccc21 ZINC000225180606 557697009 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435.505 3.867 40 0 IHABMM COc1ccc(OC)c([C@@H](C)NC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)c1 ZINC000015133030 556505575 /nfs/dbraw/zinc/50/55/75/556505575.db2.gz CPYSNIWCYMAXDM-MRXNPFEDSA-N -1 1 440.521 3.996 40 0 IHABMM COc1ccc([C@@H](C)NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1OC ZINC000030869740 556513265 /nfs/dbraw/zinc/51/32/65/556513265.db2.gz VOYUZVDISYYAKB-MRXNPFEDSA-N -1 1 440.521 3.996 40 0 IHABMM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)Nc3ccc(C(N)=O)cc3)c2)cc1 ZINC000038752905 556616168 /nfs/dbraw/zinc/61/61/68/556616168.db2.gz MEDCXCOGPGFQFL-UHFFFAOYSA-N -1 1 443.912 3.800 40 0 IHABMM CC[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccc(C(C)C)cc1)CC(=O)N2 ZINC000040390441 556636924 /nfs/dbraw/zinc/63/69/24/556636924.db2.gz ZNCCGRRQANXUNU-MSOLQXFVSA-N -1 1 437.544 3.727 40 0 IHABMM COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4C)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000101029690 556644391 /nfs/dbraw/zinc/64/43/91/556644391.db2.gz VZAFSPQRRKUHIT-VABKMULXSA-N -1 1 430.460 3.760 40 0 IHABMM COc1ccc(CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1OC ZINC000017298832 556674878 /nfs/dbraw/zinc/67/48/78/556674878.db2.gz IOONUOKDWFWWEG-UHFFFAOYSA-N -1 1 440.521 3.743 40 0 IHABMM COc1ccc(CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC ZINC000044899988 556676970 /nfs/dbraw/zinc/67/69/70/556676970.db2.gz PTMMBGUSLAOVKK-UHFFFAOYSA-N -1 1 440.521 3.743 40 0 IHABMM O=C(CC1CCCC1)N1CCc2nc([C@H]3CCCCN3C(=O)c3ccccc3)[n-]c(=O)c2C1 ZINC000019368838 556746802 /nfs/dbraw/zinc/74/68/02/556746802.db2.gz HQFXEEKXQNQLST-JOCHJYFZSA-N -1 1 448.567 3.602 40 0 IHABMM CCN1CCN(C(=O)c2cncc([O-])c2)C[C@H](Cc2ccccc2-c2ccc(C)cc2)C1=O ZINC000019527613 556786282 /nfs/dbraw/zinc/78/62/82/556786282.db2.gz ZPTIIHBBTUDBIY-QHCPKHFHSA-N -1 1 443.547 3.926 40 0 IHABMM Cc1cccc(C[N@H+]2CCCC[C@H]2c2cc3nc4c(c(=O)n3[n-]2)CN(C(=O)C2CC2)CC4)c1 ZINC000100243233 557255770 /nfs/dbraw/zinc/25/57/70/557255770.db2.gz GYIWTLXDWWVVKG-QHCPKHFHSA-N -1 1 445.567 3.765 40 0 IHABMM O=C(Nc1ccccc1C(=O)N1CCCC1)c1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000223920319 557529021 /nfs/dbraw/zinc/52/90/21/557529021.db2.gz MJRGTCXGHGIYPE-UHFFFAOYSA-N -1 1 449.532 3.976 40 0 IHABMM COC(=O)c1ccc(OC)c(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)c1 ZINC000223970825 557536707 /nfs/dbraw/zinc/53/67/07/557536707.db2.gz OOIKSCLHJYCBEC-UHFFFAOYSA-N -1 1 440.477 3.535 40 0 IHABMM COc1ccc([C@@H](C)NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 ZINC000223985377 557539394 /nfs/dbraw/zinc/53/93/94/557539394.db2.gz VJDLSVUTSUOLMN-MRXNPFEDSA-N -1 1 440.521 3.996 40 0 IHABMM O=C(NC[C@@H]1CCCO1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1Cl ZINC000224019286 557545633 /nfs/dbraw/zinc/54/56/33/557545633.db2.gz LAKZEJRSZSMQTB-AWEZNQCLSA-N -1 1 429.325 3.703 40 0 IHABMM O=C(NC[C@H]1CCCO1)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl ZINC000224066770 557554658 /nfs/dbraw/zinc/55/46/58/557554658.db2.gz DHIGWZSVHNEMKW-CQSZACIVSA-N -1 1 429.325 3.703 40 0 IHABMM COc1cccc(OC)c1CN(C)C(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000224095077 557560010 /nfs/dbraw/zinc/56/00/10/557560010.db2.gz IGVMMGLJXOTWCN-UHFFFAOYSA-N -1 1 440.521 3.777 40 0 IHABMM COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N(C)Cc3cccc(OC)c3)c2)cc1 ZINC000224098303 557560532 /nfs/dbraw/zinc/56/05/32/557560532.db2.gz LNJQNOVMVCVMDU-UHFFFAOYSA-N -1 1 440.521 3.777 40 0 IHABMM CCn1c2ccc([N-]S(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)cc2sc1=O ZINC000225128334 557690321 /nfs/dbraw/zinc/69/03/21/557690321.db2.gz PJYNIYCBVLDUSY-UHFFFAOYSA-N -1 1 449.579 3.841 40 0 IHABMM CCc1nnc([N-]c2cccc([C@H]3CCCN(C(=O)Cc4csc(C)n4)C3)n2)s1 ZINC000257329177 568723819 /nfs/dbraw/zinc/72/38/19/568723819.db2.gz XIVFFUGNLGQHRV-AWEZNQCLSA-N -1 1 428.587 3.953 40 0 IHABMM O=C(C1CCOCC1)N1CCC(c2ccnc([N-]c3ncccc3C(F)(F)F)n2)CC1 ZINC000257333373 568725663 /nfs/dbraw/zinc/72/56/63/568725663.db2.gz YBHLFHLWTPDJMC-UHFFFAOYSA-N -1 1 435.450 3.767 40 0 IHABMM COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100123846 568841518 /nfs/dbraw/zinc/84/15/18/568841518.db2.gz KJVGAKSWUZWNON-VABKMULXSA-N -1 1 430.460 3.755 40 0 IHABMM O=S(=O)([N-]c1cccc(I)c1)c1cccc(Br)c1 ZINC000016130822 569182189 /nfs/dbraw/zinc/18/21/89/569182189.db2.gz HIRMXDWDZJQNAG-UHFFFAOYSA-N -1 1 438.084 3.855 40 0 IHABMM CC[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1cccc3ccccc31)CC(=O)N2 ZINC000139113514 569254746 /nfs/dbraw/zinc/25/47/46/569254746.db2.gz BQEWJQLJRNDEBK-FUHWJXTLSA-N -1 1 445.523 3.757 40 0 IHABMM O=C([O-])CC[C@@H](c1ccccc1)N1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000408604061 555973395 /nfs/dbraw/zinc/97/33/95/555973395.db2.gz CZOUPTHVBLYPSU-IBGZPJMESA-N -1 1 431.330 3.813 40 0 IHABMM CCOc1cc(C=C(Sc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)C(=O)[O-])ccc1O ZINC000408632796 556004969 /nfs/dbraw/zinc/00/49/69/556004969.db2.gz KNSZRERFUCJAAG-LSCVHKIXSA-N -1 1 443.481 3.811 40 0 IHABMM COc1ccc2nc(C[C@H]3CN(C(=O)c4cccc(F)c4)CC[C@H]3CC(=O)[O-])[nH]c2c1 ZINC000514288395 556624713 /nfs/dbraw/zinc/62/47/13/556624713.db2.gz CHAGWNHUDYDEQT-HOCLYGCPSA-N -1 1 425.460 3.506 40 0 biogenic,in-vitro 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CC(=O)N1CCc2nc3cc([C@@H]4CCCCN4Cc4cc5ccccc5o4)[n-]n3c(=O)c2C1 ZINC000100243157 557255444 /nfs/dbraw/zinc/25/54/44/557255444.db2.gz VHWMFPKWLSSIOG-QFIPXVFZSA-N -1 1 445.523 3.813 40 0 IHABMM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)c2ccccc2)cc1OC ZINC000223264548 557452613 /nfs/dbraw/zinc/45/26/13/557452613.db2.gz IHQLQZGWYXRUMY-UHFFFAOYSA-N -1 1 438.505 3.708 40 0 IHABMM Cc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)NCc2nc(-c3ccccc3)no2)c1 ZINC000223946289 557532361 /nfs/dbraw/zinc/53/23/61/557532361.db2.gz DRRGVIVBZNJFAC-UHFFFAOYSA-N -1 1 448.504 3.776 40 0 IHABMM COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3cc(OC)ccc3OC)cc2)cc1 ZINC000223981172 557538646 /nfs/dbraw/zinc/53/86/46/557538646.db2.gz VGTPGMYPVGTDJZ-UHFFFAOYSA-N -1 1 442.493 3.766 40 0 IHABMM COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3ccc(OC)c(OC)c3)c2)cc1 ZINC000224037938 557549517 /nfs/dbraw/zinc/54/95/17/557549517.db2.gz PIOTYSUKMCIOBU-UHFFFAOYSA-N -1 1 442.493 3.766 40 0 IHABMM COc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3)cc2)c1 ZINC000224561857 557623835 /nfs/dbraw/zinc/62/38/35/557623835.db2.gz NUWZBUZZCUPBIC-INIZCTEOSA-N -1 1 426.494 3.902 40 0 IHABMM Cc1cc(S(=O)(=O)[N-]c2ccc3c(c2)sc(=O)n3C(C)C)ccc1N1CCCC1=O ZINC000225159933 557694174 /nfs/dbraw/zinc/69/41/74/557694174.db2.gz QCYYCMPHSMWWTB-UHFFFAOYSA-N -1 1 445.566 3.880 40 0 IHABMM CCOC(=O)c1cc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC)ccc1Cl ZINC000225694210 557765102 /nfs/dbraw/zinc/76/51/02/557765102.db2.gz ZRPWTKMNQTTXMU-UHFFFAOYSA-N -1 1 440.930 3.714 40 0 IHABMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1 ZINC000043919386 568743385 /nfs/dbraw/zinc/74/33/85/568743385.db2.gz HTBUUGWBARHVJB-UHFFFAOYSA-N -1 1 435.549 3.758 40 0 IHABMM CSc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1C(=O)N1CCOCC1 ZINC000026117030 569242502 /nfs/dbraw/zinc/24/25/02/569242502.db2.gz ZWMFITUWNBTYGK-UHFFFAOYSA-N -1 1 442.562 3.835 40 0 IHABMM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc([O-])c(Br)c3)C2=O)o1 ZINC000107962447 569251901 /nfs/dbraw/zinc/25/19/01/569251901.db2.gz ATGYBNPVNGYKRB-VGOFMYFVSA-N -1 1 438.255 3.771 40 0 IHABMM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\C(=O)NC(=O)N(Cc4ccco4)C3=O)o2)c1 ZINC000108235974 569252814 /nfs/dbraw/zinc/25/28/14/569252814.db2.gz VIJQQOPCCUGLFB-OQLLNIDSSA-N -1 1 440.795 3.553 40 0 IHABMM Cc1csc([N-]c2nccnc2[C@@H]2CCCN(C(=O)/C=C/c3csc(C)n3)C2)n1 ZINC000585290790 569584729 /nfs/dbraw/zinc/58/47/29/569584729.db2.gz FSAGLOUWNIGSQR-LLYBFZRZSA-N -1 1 426.571 4.169 40 0 IHABMM COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3F)cc2)c1 ZINC000408605179 555965802 /nfs/dbraw/zinc/96/58/02/555965802.db2.gz MWGKTTDNVPHZKG-UHFFFAOYSA-N -1 1 430.457 3.653 40 0 IHABMM COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3F)cc2)c1 ZINC000408611501 555976925 /nfs/dbraw/zinc/97/69/25/555976925.db2.gz XERLGOGMXKZVFT-UHFFFAOYSA-N -1 1 448.447 3.792 40 0 IHABMM COc1ccc([C@H](C)NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1OC ZINC000030869744 556513213 /nfs/dbraw/zinc/51/32/13/556513213.db2.gz VOYUZVDISYYAKB-INIZCTEOSA-N -1 1 440.521 3.996 40 0 IHABMM COc1ccc(Nc2nc3c(c(=O)[n-]2)[C@H](C(=O)Nc2ccc(C(C)C)cc2)CC(=O)N3)cc1 ZINC000040399868 556642577 /nfs/dbraw/zinc/64/25/77/556642577.db2.gz QDUGNUWENSZEBU-GOSISDBHSA-N -1 1 447.495 3.710 40 0 IHABMM COc1ccc(Nc2nc3c(c(=O)[n-]2)[C@@H](C(=O)Nc2ccc(C(C)C)cc2)CC(=O)N3)cc1 ZINC000040399869 556642605 /nfs/dbraw/zinc/64/26/05/556642605.db2.gz QDUGNUWENSZEBU-SFHVURJKSA-N -1 1 447.495 3.710 40 0 IHABMM COc1ccccc1Nc1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccc(C(C)C)cc1)CC(=O)N2 ZINC000040400063 556642955 /nfs/dbraw/zinc/64/29/55/556642955.db2.gz KODUIRCHXYUSDA-INIZCTEOSA-N -1 1 447.495 3.710 40 0 IHABMM COc1cc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000101025965 556644287 /nfs/dbraw/zinc/64/42/87/556644287.db2.gz UELMKLYKBHWQJF-VJBWXMMDSA-N -1 1 430.460 3.760 40 0 IHABMM O=C(C1CCCC1)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CCCCC1)CC2 ZINC000019014701 556691893 /nfs/dbraw/zinc/69/18/93/556691893.db2.gz ISVUXAYUHNPNOW-NRFANRHFSA-N -1 1 440.588 3.891 40 0 IHABMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc2)c1 ZINC000000916418 556746894 /nfs/dbraw/zinc/74/68/94/556746894.db2.gz PXQRXWUSEDLVBW-QFIPXVFZSA-N -1 1 438.505 3.883 40 0 IHABMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 ZINC000408925771 556891906 /nfs/dbraw/zinc/89/19/06/556891906.db2.gz PNGFMQXSXVYDBD-UHFFFAOYSA-N -1 1 446.550 3.914 40 0 IHABMM CCc1nnc([N-]c2cccc([C@@H]3CCCN3C(=O)CN3CCc4ccccc4C3)n2)s1 ZINC000072375331 556951026 /nfs/dbraw/zinc/95/10/26/556951026.db2.gz NTEPODNPXJJDCW-FQEVSTJZSA-N -1 1 448.596 3.961 40 0 IHABMM COc1ccc(S(=O)(=O)N2CCC(c3cccc([N-]c4nnc(C)s4)n3)CC2)cc1 ZINC000072376146 556954301 /nfs/dbraw/zinc/95/43/01/556954301.db2.gz CZADWEOUCTWEBV-UHFFFAOYSA-N -1 1 445.570 3.562 40 0 IHABMM COc1cccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)c1OC ZINC000102713211 557133216 /nfs/dbraw/zinc/13/32/16/557133216.db2.gz PXSJQVJGJHFENU-FUPPJEDESA-N -1 1 430.460 3.755 40 0 IHABMM O=C(c1cc([N-]S(=O)(=O)c2ccccc2)ccc1Cl)N1CC(=O)Nc2ccccc21 ZINC000216245522 557141170 /nfs/dbraw/zinc/14/11/70/557141170.db2.gz MEXOEOLXGGMCDG-UHFFFAOYSA-N -1 1 441.896 3.740 40 0 IHABMM NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)cc1 ZINC000008810103 557171639 /nfs/dbraw/zinc/17/16/39/557171639.db2.gz XLZRRRJAUHRMGG-UHFFFAOYSA-N -1 1 447.875 3.631 40 0 IHABMM NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)cc1 ZINC000008810262 557172022 /nfs/dbraw/zinc/17/20/22/557172022.db2.gz OEALPQFBLVZVCL-UHFFFAOYSA-N -1 1 447.875 3.631 40 0 IHABMM NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)cc1 ZINC000008810421 557172405 /nfs/dbraw/zinc/17/24/05/557172405.db2.gz MSZOFUUYVILXMP-UHFFFAOYSA-N -1 1 447.875 3.631 40 0 IHABMM CCOc1c(Br)cc(CNn2c(=S)[n-]nc2-c2ccncc2)cc1OC ZINC000022111123 557179039 /nfs/dbraw/zinc/17/90/39/557179039.db2.gz FBTMRAPLNFYAJW-UHFFFAOYSA-N -1 1 436.335 3.916 40 0 IHABMM CCOc1cccc2c(C)nc(Nc3nc(CSc4nccc(C)n4)cc(=O)[n-]3)nc12 ZINC000009939134 557194426 /nfs/dbraw/zinc/19/44/26/557194426.db2.gz QENVERSYLJYLQW-UHFFFAOYSA-N -1 1 435.513 3.555 40 0 IHABMM CCC(=O)N1CCc2nc3cc([C@@H]4CCCCN4Cc4cccc(F)c4)[n-]n3c(=O)c2C1 ZINC000100233946 557251494 /nfs/dbraw/zinc/25/14/94/557251494.db2.gz FXABUTCFLRHAMB-NRFANRHFSA-N -1 1 437.519 3.596 40 0 IHABMM COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102862039 557458344 /nfs/dbraw/zinc/45/83/44/557458344.db2.gz KJVGAKSWUZWNON-RJGXRXQPSA-N -1 1 430.460 3.755 40 0 IHABMM CC(C)OC(=O)c1ccc(NCCCO)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000223424817 557470813 /nfs/dbraw/zinc/47/08/13/557470813.db2.gz QOFCMQJLNXPSCC-UHFFFAOYSA-N -1 1 426.922 3.500 40 0 IHABMM COc1cccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000223755676 557509370 /nfs/dbraw/zinc/50/93/70/557509370.db2.gz ORXVAKFPMCQPRQ-UHFFFAOYSA-N -1 1 432.523 3.605 40 0 IHABMM O=C(NCc1nc(-c2cccs2)no1)c1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000223931157 557530463 /nfs/dbraw/zinc/53/04/63/557530463.db2.gz JJWJWECUHHCOKW-UHFFFAOYSA-N -1 1 440.506 3.529 40 0 IHABMM COC(=O)c1cccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc(OC)cc3)c2)c1 ZINC000224042524 557550077 /nfs/dbraw/zinc/55/00/77/557550077.db2.gz KTVNOQOEARUQNE-UHFFFAOYSA-N -1 1 440.477 3.535 40 0 IHABMM COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N[C@@H](C)COc3ccccc3)c2)cc1 ZINC000224045669 557550943 /nfs/dbraw/zinc/55/09/43/557550943.db2.gz DAOIIKBAXBZXIT-KRWDZBQOSA-N -1 1 440.521 3.693 40 0 IHABMM COc1cccc(OC)c1CNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(C)cc2)c1 ZINC000224078827 557557102 /nfs/dbraw/zinc/55/71/02/557557102.db2.gz CMLBEULBOLXCJG-UHFFFAOYSA-N -1 1 440.521 3.743 40 0 IHABMM COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3ccccc3F)cc2)cc1OC ZINC000224085693 557558536 /nfs/dbraw/zinc/55/85/36/557558536.db2.gz MJOHFCROQACMBL-UHFFFAOYSA-N -1 1 444.484 3.574 40 0 IHABMM CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)c2ccccc2)cc1 ZINC000028206639 557646592 /nfs/dbraw/zinc/64/65/92/557646592.db2.gz RHFQTYXSJRCEEU-UHFFFAOYSA-N -1 1 435.505 3.649 40 0 IHABMM CCc1nnc([N-]c2cccc([C@@H]3CCCN(C(=O)Cc4c(C)noc4C)C3)n2)s1 ZINC000257249765 568688526 /nfs/dbraw/zinc/68/85/26/568688526.db2.gz JJRHMHSEZCIAHS-OAHLLOKOSA-N -1 1 426.546 3.793 40 0 IHABMM CCc1nnc([N-]c2cccc([C@@H]3CN(C(=O)c4sc(C)nc4C)CCO3)n2)s1 ZINC000257328148 568723339 /nfs/dbraw/zinc/72/33/39/568723339.db2.gz XEJBKJRQETZKOE-AWEZNQCLSA-N -1 1 430.559 3.526 40 0 IHABMM COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)c1C ZINC000026115181 569242313 /nfs/dbraw/zinc/24/23/13/569242313.db2.gz CWXLAGHPHVIKID-UHFFFAOYSA-N -1 1 448.566 3.540 40 0 IHABMM COc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)[n-]c(=O)c32)c(OC)c1 ZINC000013567365 525236161 /nfs/dbraw/zinc/23/61/61/525236161.db2.gz VIAFMGWDJUHSIU-INIZCTEOSA-N -1 1 441.484 3.693 40 0 IHABMM Cc1ccc(S(=O)(=O)[N-]c2cccc(Br)c2)cc1C(=O)NCC(C)C ZINC000408584128 555932319 /nfs/dbraw/zinc/93/23/19/555932319.db2.gz LWHAMRKFBSKFMP-UHFFFAOYSA-N -1 1 425.348 3.944 40 0 IHABMM COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)c1 ZINC000408586654 555939112 /nfs/dbraw/zinc/93/91/12/555939112.db2.gz 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ZINC000035314375 522225805 /nfs/dbraw/zinc/22/58/05/522225805.db2.gz IHAWPFUQIJAETN-UHFFFAOYSA-N -1 1 449.508 3.865 40 0 IHABMM COc1cccc([C@@H]2CC(=O)Nc3nc(SCc4ccc(C)cc4)[n-]c(=O)c32)c1OC ZINC000013567263 524114596 /nfs/dbraw/zinc/11/45/96/524114596.db2.gz FVOBLTZPHCTKMI-INIZCTEOSA-N -1 1 437.521 3.862 40 0 IHABMM COc1ccc([C@H]2CC(=O)Nc3nc(SCc4cccc(F)c4)[n-]c(=O)c32)c(OC)c1 ZINC000013567368 525403284 /nfs/dbraw/zinc/40/32/84/525403284.db2.gz SWBOZOFSGOJNOI-MRXNPFEDSA-N -1 1 441.484 3.693 40 0 IHABMM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)c1 ZINC000408594474 555960767 /nfs/dbraw/zinc/96/07/67/555960767.db2.gz SIVXPHHNUHYHRC-KRWDZBQOSA-N -1 1 444.553 3.906 40 0 IHABMM COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3c(F)cccc3F)cc2)c1 ZINC000408606300 555966586 /nfs/dbraw/zinc/96/65/86/555966586.db2.gz OQMXDYRIMFXBBZ-UHFFFAOYSA-N -1 1 448.447 3.792 40 0 IHABMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1NC(=O)CC ZINC000408697133 556100785 /nfs/dbraw/zinc/10/07/85/556100785.db2.gz HULFUCPBEWKVLV-UHFFFAOYSA-N -1 1 427.320 3.997 40 0 IHABMM COc1ccc(CNC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2C)cc1OC ZINC000038771939 556619266 /nfs/dbraw/zinc/61/92/66/556619266.db2.gz YPMAPIWZIDOQRL-UHFFFAOYSA-N -1 1 440.521 3.743 40 0 IHABMM COc1ccc2nc(C[C@H]3CN(C(=O)NC4CCCCC4)CC[C@H]3CC(=O)[O-])[nH]c2c1 ZINC000514288684 556625005 /nfs/dbraw/zinc/62/50/05/556625005.db2.gz KMYZETPVUXGPDV-HOTGVXAUSA-N -1 1 428.533 3.569 40 0 biogenic,in-vitro IHABMM COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1 ZINC000138403893 556700720 /nfs/dbraw/zinc/70/07/20/556700720.db2.gz MOHLFSOSVKKVOS-UHFFFAOYSA-N -1 1 426.494 3.822 40 0 IHABMM CSCC[C@H](NC(=O)c1c(C)oc2c1CCCC2)c1cc(=O)[n-]c(-c2ccccn2)n1 ZINC000019581325 556819357 /nfs/dbraw/zinc/81/93/57/556819357.db2.gz DGQLKUCYTRIHKY-INIZCTEOSA-N -1 1 438.553 3.836 40 0 IHABMM CCN1c2ccc(S(=O)(=O)[N-]c3ccc4oc(=O)sc4c3)c3cccc(c23)C1=O ZINC000008835906 556849705 /nfs/dbraw/zinc/84/97/05/556849705.db2.gz WJQJKAKZBHOMDZ-UHFFFAOYSA-N -1 1 426.475 3.789 40 0 IHABMM COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(Br)c(Cl)c1[O-] ZINC000408901987 556883137 /nfs/dbraw/zinc/88/31/37/556883137.db2.gz DGSXERHPLXBFLG-GHXNOFRVSA-N -1 1 437.702 3.587 40 0 IHABMM CCC(=O)Nc1cc(S(=O)(=O)[N-]c2ccc3sc(C(=O)OC)cc3c2)ccc1OC ZINC000020025257 556967368 /nfs/dbraw/zinc/96/73/68/556967368.db2.gz INVRNMFZCOMVEQ-UHFFFAOYSA-N -1 1 448.522 3.846 40 0 IHABMM Cc1ccc(C(=O)NCc2ccccc2-n2ccnc2)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000020108486 556984288 /nfs/dbraw/zinc/98/42/88/556984288.db2.gz BGBSLZMHSZQSKH-UHFFFAOYSA-N -1 1 446.532 3.912 40 0 IHABMM CO[C@H]1CC[C@H](C(=O)N[C@@H](Cc2cc(=O)[n-]c(-c3ccccn3)n2)c2ccccc2)CC1 ZINC000257305417 557001234 /nfs/dbraw/zinc/00/12/34/557001234.db2.gz SPXOIWLETYQIFN-VCOUNFBDSA-N -1 1 432.524 3.849 40 0 IHABMM COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)c1 ZINC000102730226 557131929 /nfs/dbraw/zinc/13/19/29/557131929.db2.gz BXPASGIBSLOURW-XPWALMASSA-N -1 1 430.460 3.755 40 0 IHABMM 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ZINC000223960114 557534870 /nfs/dbraw/zinc/53/48/70/557534870.db2.gz UWIWUHRPVIVFFW-UHFFFAOYSA-N -1 1 448.504 3.776 40 0 IHABMM C[C@@H](COc1ccccc1)NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1 ZINC000223970173 557536445 /nfs/dbraw/zinc/53/64/45/557536445.db2.gz OAKKBYONPOQXIQ-INIZCTEOSA-N -1 1 428.485 3.824 40 0 IHABMM COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2C)cc1 ZINC000224012168 557544022 /nfs/dbraw/zinc/54/40/22/557544022.db2.gz FJQMEAVERMNWIP-UHFFFAOYSA-N -1 1 440.477 3.785 40 0 IHABMM COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCCCc3ccc(F)cc3)c2)cc1 ZINC000224044757 557550620 /nfs/dbraw/zinc/55/06/20/557550620.db2.gz YPIXKJAZNWZHES-UHFFFAOYSA-N -1 1 442.512 3.998 40 0 IHABMM COc1cccc(OC)c1CNC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000224098986 557560681 /nfs/dbraw/zinc/56/06/81/557560681.db2.gz DFWWHPBTPHLXRL-UHFFFAOYSA-N -1 1 440.521 3.743 40 0 IHABMM COc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)c3c(OC)cccc3OC)cc2)c1 ZINC000224538299 557618268 /nfs/dbraw/zinc/61/82/68/557618268.db2.gz SNWHPOSDCKJCDL-UHFFFAOYSA-N -1 1 442.493 3.766 40 0 IHABMM O=S(=O)(Cc1ccccc1F)[N-]c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 ZINC000224549506 557620912 /nfs/dbraw/zinc/62/09/12/557620912.db2.gz NZYLMXPDUPJOST-UHFFFAOYSA-N -1 1 438.477 3.708 40 0 IHABMM COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2)cc1 ZINC000224557816 557622928 /nfs/dbraw/zinc/62/29/28/557622928.db2.gz XWHGYJQNAIZHNN-UHFFFAOYSA-N -1 1 426.494 3.686 40 0 IHABMM Cn1c(=O)sc2cc(S(=O)(=O)[N-]c3ccc(Br)c(Cl)c3)ccc21 ZINC000225675943 557761156 /nfs/dbraw/zinc/76/11/56/557761156.db2.gz QBCUBQOHXJXCAN-UHFFFAOYSA-N -1 1 433.736 3.817 40 0 IHABMM CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N(C(=O)c1ncccc1[O-])[C@H]2Cc1ccccc1 ZINC000257242183 568684670 /nfs/dbraw/zinc/68/46/70/568684670.db2.gz IBKOXNLMJNGMDH-XSLDXSAWSA-N -1 1 433.552 3.793 40 0 IHABMM CC1=C[C@@H](CNC(=O)COCC(=O)[O-])[C@H](C(C)C)C[C@H]1Cc1nc2ccc(Cl)cc2[nH]1 ZINC000072321036 291366103 /nfs/dbraw/zinc/36/61/03/291366103.db2.gz YHRSWCNZZAMWHD-BQFCYCMXSA-N -1 1 447.963 3.831 40 0 biogenic,in-vitro IHABMM COc1ccc(OC)c([C@@H]2CC(=O)Nc3nc(SCc4ccc(C)cc4)[n-]c(=O)c32)c1 ZINC000013567273 524894068 /nfs/dbraw/zinc/89/40/68/524894068.db2.gz HDIUXVJEIXDJMS-KRWDZBQOSA-N -1 1 437.521 3.862 40 0 IHABMM COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2)cc1 ZINC000020571034 525085920 /nfs/dbraw/zinc/08/59/20/525085920.db2.gz BBIYNFPXZBUHNG-UHFFFAOYSA-N -1 1 440.477 3.520 40 0 IHABMM COc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)[n-]c(=O)c32)cc1OC ZINC000013567377 525236742 /nfs/dbraw/zinc/23/67/42/525236742.db2.gz HHICYUFOYVCZIG-HNNXBMFYSA-N -1 1 441.484 3.693 40 0 IHABMM O=C(NCCOc1ccc(Cl)cc1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000022655756 526356354 /nfs/dbraw/zinc/35/63/54/526356354.db2.gz DJZKEBZSSUWAHS-UHFFFAOYSA-N -1 1 430.913 3.950 40 0 IHABMM CSCC[C@@H](NC(=O)c1cc2cc(C)ccc2n1C)c1cc(=O)[n-]c(-c2ccccn2)n1 ZINC000019221227 556715441 /nfs/dbraw/zinc/71/54/41/556715441.db2.gz FFWZURJLIGDYFO-QGZVFWFLSA-N -1 1 447.564 3.856 40 0 IHABMM COc1cccc(C(=O)N[C@H](Cc2cc(=O)[n-]c(-c3ccccn3)n2)c2ccccc2)c1 ZINC000019564775 556805638 /nfs/dbraw/zinc/80/56/38/556805638.db2.gz JNEIRNCUOMOYPJ-JOCHJYFZSA-N -1 1 426.476 3.554 40 0 IHABMM C[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)c1ccc2c(c1)OCCO2 ZINC000069428889 556858540 /nfs/dbraw/zinc/85/85/40/556858540.db2.gz AWFFUULJTVXOQF-MRXNPFEDSA-N -1 1 438.505 3.750 40 0 IHABMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 ZINC000409113462 556958337 /nfs/dbraw/zinc/95/83/37/556958337.db2.gz AXTSTXNATXAUGS-UHFFFAOYSA-N -1 1 446.550 3.995 40 0 IHABMM COc1ccc(S(=O)(=O)[N-]c2ccc(Br)c(C)c2)cc1N1CCCC1=O ZINC000020047349 556973674 /nfs/dbraw/zinc/97/36/74/556973674.db2.gz PEVZQSYGQCTMPK-UHFFFAOYSA-N -1 1 439.331 3.694 40 0 IHABMM COc1cc(C(=S)N2CCN(c3ccccc3F)CC2)cc(Br)c1[O-] ZINC000409220857 557016406 /nfs/dbraw/zinc/01/64/06/557016406.db2.gz GXZLCXVXBXFPEP-UHFFFAOYSA-N -1 1 425.323 3.800 40 0 IHABMM COc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4F)[n-]c(=O)c32)cc1OC ZINC000013567379 557345956 /nfs/dbraw/zinc/34/59/56/557345956.db2.gz DYQVWNPWRDNJIW-AWEZNQCLSA-N -1 1 441.484 3.693 40 0 IHABMM O=C1C[C@H](c2ccc3c(c2)OCO3)c2c(=O)[n-]c(SCc3cccc(Cl)c3)nc2N1 ZINC000013567428 557346274 /nfs/dbraw/zinc/34/62/74/557346274.db2.gz JFNZUCTVPHOLOF-CQSZACIVSA-N -1 1 441.896 3.918 40 0 IHABMM COc1ccc(C(=O)N2CCc3ccc([N-]S(=O)(=O)c4ccc(F)cc4)cc32)cc1 ZINC000222988242 557412450 /nfs/dbraw/zinc/41/24/50/557412450.db2.gz KLFCPJARLJOGON-UHFFFAOYSA-N -1 1 426.469 3.838 40 0 IHABMM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)OC(C)C)ccc2NC[C@H]2CCCO2)cc1 ZINC000223427186 557471087 /nfs/dbraw/zinc/47/10/87/557471087.db2.gz ODKYOJCUJMFDNL-LJQANCHMSA-N -1 1 448.541 3.652 40 0 IHABMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1OCC ZINC000017319686 557492310 /nfs/dbraw/zinc/49/23/10/557492310.db2.gz NWYYROHJPRYVPF-UHFFFAOYSA-N -1 1 447.294 3.889 40 0 IHABMM Cc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1 ZINC000223937159 557531290 /nfs/dbraw/zinc/53/12/90/557531290.db2.gz PTRSPTLYXCNNTC-UHFFFAOYSA-N -1 1 449.576 3.754 40 0 IHABMM CCOc1ccc(CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)cc1 ZINC000223966873 557535945 /nfs/dbraw/zinc/53/59/45/557535945.db2.gz ACVOJKRAWRYNCE-UHFFFAOYSA-N -1 1 428.485 3.955 40 0 IHABMM COc1ccccc1OC[C@H](C)NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000223971571 557536970 /nfs/dbraw/zinc/53/69/70/557536970.db2.gz AHSBFFLSFZRMFZ-KRWDZBQOSA-N -1 1 440.521 3.693 40 0 IHABMM COc1cccc(OCCNC(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2)c1 ZINC000224075382 557556057 /nfs/dbraw/zinc/55/60/57/557556057.db2.gz FYCPBRRITHOTTJ-UHFFFAOYSA-N -1 1 440.521 3.613 40 0 IHABMM COc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(OC)c(OC)c3)cc2)c1 ZINC000224528673 557617178 /nfs/dbraw/zinc/61/71/78/557617178.db2.gz UFBDWZMTJOIPQM-UHFFFAOYSA-N -1 1 442.493 3.766 40 0 IHABMM CCn1c2ccc([N-]S(=O)(=O)c3ccc(SC)c(NC(C)=O)c3)cc2sc1=O ZINC000225125860 557690204 /nfs/dbraw/zinc/69/02/04/557690204.db2.gz YPMOSVNOUJSHID-UHFFFAOYSA-N -1 1 437.568 3.564 40 0 IHABMM Cc1cc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)ccc1N1CCCC1=O ZINC000225717052 557767911 /nfs/dbraw/zinc/76/79/11/557767911.db2.gz JGZPOUSQJJKMCZ-UHFFFAOYSA-N -1 1 445.566 3.880 40 0 IHABMM CS(=O)(=O)c1cn[n-]c1[C@@H]1CCCCN1C(=O)c1ccnc(Oc2cccc(F)c2)c1 ZINC000257301065 568711641 /nfs/dbraw/zinc/71/16/41/568711641.db2.gz RWVSDXWPDKJNMW-KRWDZBQOSA-N -1 1 444.488 3.507 40 0 IHABMM CS(=O)(=O)c1c[n-]nc1[C@@H]1CCCCN1C(=O)c1ccnc(Oc2cccc(F)c2)c1 ZINC000257301065 568711644 /nfs/dbraw/zinc/71/16/44/568711644.db2.gz RWVSDXWPDKJNMW-KRWDZBQOSA-N -1 1 444.488 3.507 40 0 IHABMM C[C@]12C[C@H](CC(C)(C)C1)[N@H+]([C@@H](C(=O)[O-])c1c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc13)C2 ZINC000217933132 569180033 /nfs/dbraw/zinc/18/00/33/569180033.db2.gz STLBHMKQPRVJEE-HXKVFGNASA-N -1 1 441.528 3.998 40 0 IHABMM CCOc1ccc2nc(Nc3nc(-c4ccc(OC)c(OC)c4)cc(=O)[n-]3)nc(C)c2c1 ZINC000020634006 521305379 /nfs/dbraw/zinc/30/53/79/521305379.db2.gz ZEXPHUJYUJUZCT-UHFFFAOYSA-N -1 1 433.468 3.848 40 0 IHABMM COc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccc(C)cc4)[n-]c(=O)c32)c(OC)c1 ZINC000013567321 525237182 /nfs/dbraw/zinc/23/71/82/525237182.db2.gz RHRWMGSIJGZFJX-KRWDZBQOSA-N -1 1 437.521 3.862 40 0 IHABMM O=C(CSc1nnc([N-]C(=O)c2c(F)cccc2F)s1)N1CCc2ccccc21 ZINC000035312935 527085930 /nfs/dbraw/zinc/08/59/30/527085930.db2.gz ZIUVFUFKFMSFCE-UHFFFAOYSA-N -1 1 432.477 3.750 40 0 IHABMM O=C(CSc1nnc([N-]C(=O)c2c(F)cccc2F)s1)NCc1cccs1 ZINC000012643479 527086780 /nfs/dbraw/zinc/08/67/80/527086780.db2.gz BHSCOTOHCZWYLD-UHFFFAOYSA-N -1 1 426.495 3.539 40 0 IHABMM O=C(COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1Cl)NCc1ccccc1 ZINC000408586792 555939419 /nfs/dbraw/zinc/93/94/19/555939419.db2.gz BWEGTGOVMBZHCW-UHFFFAOYSA-N -1 1 430.913 3.836 40 0 IHABMM CC(C)NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)cc1 ZINC000408601720 555970280 /nfs/dbraw/zinc/97/02/80/555970280.db2.gz GRDSKZSWOXDZTP-CYBMUJFWSA-N -1 1 430.448 3.798 40 0 IHABMM CCOc1ccccc1NC(=O)C([O-])=C(c1ccccc1)S(=O)(=O)Cc1ccccc1 ZINC000008665112 556197572 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VHSOLQUMIZUIQZ-UHFFFAOYSA-N -1 1 426.494 3.822 40 0 IHABMM Cc1cc(-c2cnc(N3CCCCC3)nc2C2CCN(C(=O)c3cncc([O-])c3)CC2)on1 ZINC000072335873 556908816 /nfs/dbraw/zinc/90/88/16/556908816.db2.gz JFATUASAZQJQKM-UHFFFAOYSA-N -1 1 448.527 3.551 40 0 IHABMM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)cc1F)c1ccc(F)cc1 ZINC000008810869 557173625 /nfs/dbraw/zinc/17/36/25/557173625.db2.gz FPFRLBNXWVPZQN-UHFFFAOYSA-N -1 1 446.431 3.789 40 0 IHABMM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(Br)c2)c(C)c1 ZINC000010112370 557204672 /nfs/dbraw/zinc/20/46/72/557204672.db2.gz ZUYKWNUMGWIKBU-UHFFFAOYSA-N -1 1 428.304 3.744 40 0 IHABMM CCC(=O)N1CCc2c(nc3cc([C@@H]4CCCCN4Cc4csc(C)c4)[n-]n3c2=O)C1 ZINC000100234132 557252446 /nfs/dbraw/zinc/25/24/46/557252446.db2.gz ACCMGFREOHMOQI-FQEVSTJZSA-N -1 1 439.585 3.827 40 0 IHABMM COc1cc([C@@H]2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[n-]c(=O)c32)ccc1O ZINC000013567405 557346000 /nfs/dbraw/zinc/34/60/00/557346000.db2.gz QQOXHMILRRDCID-AWEZNQCLSA-N -1 1 443.912 3.904 40 0 IHABMM 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557618742 /nfs/dbraw/zinc/61/87/42/557618742.db2.gz NLYLNTPOBQCNJO-UHFFFAOYSA-N -1 1 442.493 3.766 40 0 IHABMM O=S(=O)(Cc1ccccc1F)[N-]c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 ZINC000224549232 557620918 /nfs/dbraw/zinc/62/09/18/557620918.db2.gz OZHIMRPBHYNWFH-UHFFFAOYSA-N -1 1 438.477 3.708 40 0 IHABMM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1Cl ZINC000224962307 557671794 /nfs/dbraw/zinc/67/17/94/557671794.db2.gz XAEVTFARTPPNOR-UHFFFAOYSA-N -1 1 448.928 3.617 40 0 IHABMM CCCn1c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)sc(=O)n4CC)cc2sc1=O ZINC000225128386 557690362 /nfs/dbraw/zinc/69/03/62/557690362.db2.gz DHFYGMCZWSSHFH-UHFFFAOYSA-N -1 1 449.579 3.670 40 0 IHABMM CCc1nnc([N-]c2cccc([C@H]3CN(C(=O)c4cccc(C)c4OC)CCO3)n2)s1 ZINC000257336084 568726952 /nfs/dbraw/zinc/72/69/52/568726952.db2.gz YNBWJLSXHJRNDB-QGZVFWFLSA-N -1 1 439.541 3.770 40 0 IHABMM CCc1cccc(C)c1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1 ZINC000026117584 569242509 /nfs/dbraw/zinc/24/25/09/569242509.db2.gz RBDJEMYDZMWVRE-UHFFFAOYSA-N 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