smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)C1(n2[n-]c(=O)n(C)c2=O)[C@@H]2CC[C@H]1c1c2c(Cl)c(Cl)c(Cl)c1Cl ZINC000045071206 518586650 /nfs/dbraw/zinc/58/66/50/518586650.db2.gz XXFDDXPSOUXBLK-PBFLXZGTSA-N -1 0 435.138 4.435 40 30 IIEBRM Cc1cc(C)c(S(=O)(=O)/N=C2\C=C(SCCC(=O)[O-])C(=O)c3ccccc32)cc1C ZINC000011691577 524312915 /nfs/dbraw/zinc/31/29/15/524312915.db2.gz LJGFUFSVJLYJME-PTGBLXJZSA-N -1 0 443.546 4.078 40 30 IIEBRM O=C([O-])COc1ccccc1/C=N/NC(=S)Nc1cc(C(F)(F)F)ccc1Cl ZINC000003263892 556807478 /nfs/dbraw/zinc/80/74/78/556807478.db2.gz UGBAMGFDHMZJAA-GZIVZEMBSA-N -1 0 431.823 4.143 40 30 IIEBRM CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCC(=O)[O-])c(OC)c2)C(=O)N1CC ZINC000408913671 556889418 /nfs/dbraw/zinc/88/94/18/556889418.db2.gz RCVJLRZGDHSTQX-PGBYLALNSA-N -1 0 440.521 4.345 40 30 IIEBRM CCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)SC1=Nc1ccc(F)cc1 ZINC000409013204 556918900 /nfs/dbraw/zinc/91/89/00/556918900.db2.gz MFJJEMIYWTZAAU-JPAFZBBFSA-N -1 0 444.484 4.310 40 30 IIEBRM COc1cc(/C=N/c2ccc(C)cc2C)cc(I)c1OCC(=O)[O-] ZINC000409200115 556999499 /nfs/dbraw/zinc/99/94/99/556999499.db2.gz HAHZTOLHQFRDRF-AWQFTUOYSA-N -1 0 439.249 4.131 40 30 IIEBRM CCOC(=O)c1c(/N=C/c2cccc(OCC)c2OCC(=O)[O-])sc2c1CCCC2 ZINC000409210493 557005042 /nfs/dbraw/zinc/00/50/42/557005042.db2.gz JEHOOPINIKQONA-FSJBWODESA-N -1 0 431.510 4.416 40 30 IIEBRM C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Cl ZINC000100938520 557119051 /nfs/dbraw/zinc/11/90/51/557119051.db2.gz GEVUQMVXTNOLIL-LMCHCYRTSA-N -1 0 426.881 4.284 40 30 IIEBRM COc1ccc([C@@H]2C(C)=Nc3ccccc3[N-]C2=NC(=O)CN2CCCCC2)cc1OC ZINC000014608053 557448255 /nfs/dbraw/zinc/44/82/55/557448255.db2.gz UJAKASRVCDKOOO-DEOSSOPVSA-N -1 0 434.540 4.417 40 30 IIEBRM N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)[O-])C1=O ZINC000409147723 569286918 /nfs/dbraw/zinc/28/69/18/569286918.db2.gz VQNKCUANCZCION-SRZZPIQSSA-N -1 0 444.468 4.411 40 30 IIEBRM COc1ccccc1-n1nc(C(=O)[O-])c(/C=C\c2ccc(Cl)cc2Cl)c(C#N)c1=O ZINC000409206769 569287319 /nfs/dbraw/zinc/28/73/19/569287319.db2.gz XOLVLOIBFGNLHB-CLFYSBASSA-N -1 0 442.258 4.288 40 30 IIEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Br)cc3Cl)C2=O)cc1 ZINC000408537682 555781778 /nfs/dbraw/zinc/78/17/78/555781778.db2.gz WQIOCRNOBWYLOL-ZDUSSCGKSA-N -1 0 434.677 4.012 40 30 IIEBRM N#Cc1c2ccccc2sc1NC=C1C(=O)[N-]C(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408740488 556212724 /nfs/dbraw/zinc/21/27/24/556212724.db2.gz GLDMYUMNFNKEPP-GQLBNTDBSA-N -1 0 438.921 4.193 40 30 IIEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Cl)c(Cl)c1 ZINC000408742310 556215587 /nfs/dbraw/zinc/21/55/87/556215587.db2.gz QNZRFWRRDCRDAY-UKWOGYLFSA-N -1 0 426.712 4.413 40 30 IIEBRM O=[N+]([O-])c1ccc(NCC/N=C/c2cc(Br)cc(Br)c2[O-])cc1 ZINC000016428619 556607078 /nfs/dbraw/zinc/60/70/78/556607078.db2.gz DMGSFPBVUQOWOA-GIJQJNRQSA-N -1 0 443.095 4.356 40 30 IIEBRM CC1(C)CC(=O)C(=N[N-]c2nnc3[n-][nH+]c(-c4ccccc4)c(-c4ccccc4)c2-3)C(=O)C1 ZINC000016577629 556616457 /nfs/dbraw/zinc/61/64/57/556616457.db2.gz RMNOVUKRYNUBNJ-UHFFFAOYSA-N -1 0 438.491 4.413 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1OC ZINC000408774130 556848232 /nfs/dbraw/zinc/84/82/32/556848232.db2.gz BEVVGOYRRSFRTJ-DEDYPNTBSA-N -1 0 434.492 4.106 40 30 IIEBRM C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2Cl)C1=O ZINC000408803861 556859937 /nfs/dbraw/zinc/85/99/37/556859937.db2.gz BAXNJRVSZGMRIP-NBVRZTHBSA-N -1 0 430.847 4.172 40 30 IIEBRM CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCC(=O)[O-] ZINC000408910898 556887985 /nfs/dbraw/zinc/88/79/85/556887985.db2.gz MDVDYBAPLQLOIT-FFXWWKDOSA-N -1 0 426.494 4.091 40 30 IIEBRM COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000409010030 556917749 /nfs/dbraw/zinc/91/77/49/556917749.db2.gz DBSPKOKZKAGFAZ-BXQYWKRASA-N -1 0 446.912 4.434 40 30 IIEBRM CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)ccc1OC ZINC000409060727 556937608 /nfs/dbraw/zinc/93/76/08/556937608.db2.gz UMCGSYOVARBHRZ-FFXWWKDOSA-N -1 0 426.494 4.416 40 30 IIEBRM O=[N+]([O-])c1cc(Br)cc(/C=N\c2ccccc2I)c1[O-] ZINC000409099920 556954978 /nfs/dbraw/zinc/95/49/78/556954978.db2.gz RPWHVGSGSQJOMP-APSNUPSMSA-N -1 0 447.026 4.418 40 30 IIEBRM COc1cc(/C=N/c2ccc(C)c(C)c2)cc(I)c1OCC(=O)[O-] ZINC000409212197 557006828 /nfs/dbraw/zinc/00/68/28/557006828.db2.gz NVZGYWXOLVJYBR-AWQFTUOYSA-N -1 0 439.249 4.131 40 30 IIEBRM COc1cccc(/C=C2\SC(=Nc3cc(C)cc(C)c3)NC2=O)c1O[C@H](C)C(=O)[O-] ZINC000409240010 557021296 /nfs/dbraw/zinc/02/12/96/557021296.db2.gz NWIRLWIPJNSUAG-JVVDOCDTSA-N -1 0 426.494 4.056 40 30 IIEBRM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc([N+](=O)[O-])c1[O-] ZINC000409279607 557045987 /nfs/dbraw/zinc/04/59/87/557045987.db2.gz HNSLXSUWRAQFSV-UHFFFAOYSA-N -1 0 436.468 4.339 40 30 IIEBRM N#CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 ZINC000409378536 557094012 /nfs/dbraw/zinc/09/40/12/557094012.db2.gz PTWQCSQQUCNOHI-GXDHUFHOSA-N -1 0 439.258 4.138 40 30 IIEBRM O=[N+]([O-])c1cc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1[O-] ZINC000107968898 557168198 /nfs/dbraw/zinc/16/81/98/557168198.db2.gz YNYKFCKDVSEZKO-UCQKPKSFSA-N -1 0 442.439 4.419 40 30 IIEBRM C/N=C1/S/C(=C\c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C(=O)N1C ZINC000059104607 557814314 /nfs/dbraw/zinc/81/43/14/557814314.db2.gz JNORSSCTNOLQBD-BIQZSBNKSA-N -1 0 446.912 4.158 40 30 IIEBRM COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(Cl)c1OCC#N ZINC000059136125 557815562 /nfs/dbraw/zinc/81/55/62/557815562.db2.gz RFOIUJOSUJUWBN-XYOKQWHBSA-N -1 0 445.859 4.062 40 30 IIEBRM C=CCc1cc(/C=C2\S/C(=N/c3ccccc3C)NC2=O)cc(OC)c1OCC(=O)[O-] ZINC000059249887 557819115 /nfs/dbraw/zinc/81/91/15/557819115.db2.gz PIDQAEWABAWDAR-UNOMPAQXSA-N -1 0 438.505 4.087 40 30 IIEBRM C#C[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253537460 568784589 /nfs/dbraw/zinc/78/45/89/568784589.db2.gz ALALBKCNKLDLDK-ZJFLBETGSA-N -1 0 428.569 4.480 40 30 IIEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(N(C)C)c(Br)c3)SC2=N)s1 ZINC000110217813 569262490 /nfs/dbraw/zinc/26/24/90/569262490.db2.gz XIEHTYXFCMBEQF-VKMYQXRXSA-N -1 0 437.388 4.347 40 30 IIEBRM CCc1nc(SC(=Cc2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408632479 569286517 /nfs/dbraw/zinc/28/65/17/569286517.db2.gz QLHPYNKNYVEKBS-JAIQZWGSSA-N -1 0 429.505 4.460 40 30 IIEBRM Cc1c(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c2ccccc2n1Cc1ccccc1C#N ZINC000409343741 569287495 /nfs/dbraw/zinc/28/74/95/569287495.db2.gz GDSQRJNIOGSKHB-KEBDBYFISA-N -1 0 447.541 4.156 40 30 IIEBRM COc1ccc(OC)c([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nccs2)c1 ZINC000085409753 524910938 /nfs/dbraw/zinc/91/09/38/524910938.db2.gz YMFPONMJUUBOLR-INIZCTEOSA-N -1 0 428.491 4.005 40 30 IIEBRM O=C([O-])c1ccc(Cn2cc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc32)o1 ZINC000408542395 555790465 /nfs/dbraw/zinc/79/04/65/555790465.db2.gz JBHMXUKHMZSWIU-LSHDLFTRSA-N -1 0 449.379 4.243 40 30 IIEBRM C=CCOc1c(I)cc(CNc2cccc(C(=O)[O-])c2)cc1OC ZINC000408611755 555976938 /nfs/dbraw/zinc/97/69/38/555976938.db2.gz REZGQFOIOVSHBE-UHFFFAOYSA-N -1 0 439.249 4.175 40 30 IIEBRM C/C(=N/N=C1/S[C@H](CC(=O)[O-])C(=O)N1c1ccccc1)c1ccc(Br)cc1 ZINC000009189454 556252343 /nfs/dbraw/zinc/25/23/43/556252343.db2.gz UMKNCYBTCPJJBC-ZIBPZEDASA-N -1 0 446.326 4.152 40 30 IIEBRM O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(N3CCOCC3)c(Cl)c2)c1[O-] ZINC000016384310 556604217 /nfs/dbraw/zinc/60/42/17/556604217.db2.gz XSDXWILBQDHAQD-KEBDBYFISA-N -1 0 440.681 4.304 40 30 IIEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Cl ZINC000408854411 556871621 /nfs/dbraw/zinc/87/16/21/556871621.db2.gz FISOBUBUQIENLQ-CXUHLZMHSA-N -1 0 443.286 4.289 40 30 IIEBRM COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)ccc1OCC(=O)[O-] ZINC000408914992 556890076 /nfs/dbraw/zinc/89/00/76/556890076.db2.gz WNEKTOBIGBLIJK-PEOCZFDFSA-N -1 0 440.521 4.479 40 30 IIEBRM O=C([O-])c1ccc(COc2ccccc2CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000408960818 556899480 /nfs/dbraw/zinc/89/94/80/556899480.db2.gz OIHZPUYMYBLJPE-WSDLNYQXSA-N -1 0 436.380 4.226 40 30 IIEBRM COc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408964556 556902352 /nfs/dbraw/zinc/90/23/52/556902352.db2.gz DOQHTLDEJQFDFL-OYKKKHCWSA-N -1 0 435.505 4.293 40 30 IIEBRM C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000409047045 556931486 /nfs/dbraw/zinc/93/14/86/556931486.db2.gz MGULSSLLBREFKS-LICLKQGHSA-N -1 0 443.286 4.289 40 30 IIEBRM COc1ccc(/N=C/c2cc(Br)c(OCC(=O)[O-])c(Br)c2)cc1 ZINC000409209414 557002632 /nfs/dbraw/zinc/00/26/32/557002632.db2.gz FJMXCCTTYKCEOU-UFWORHAWSA-N -1 0 443.091 4.434 40 30 IIEBRM COc1cccc(/C=C2\SC(=Nc3cc(C)cc(C)c3)NC2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409240006 557021322 /nfs/dbraw/zinc/02/13/22/557021322.db2.gz NWIRLWIPJNSUAG-DZBQEORWSA-N -1 0 426.494 4.056 40 30 IIEBRM CCN1C(=O)/C(=C/c2cccc(OC)c2O[C@H](C)C(=O)[O-])SC1=Nc1ccccc1 ZINC000409252288 557037334 /nfs/dbraw/zinc/03/73/34/557037334.db2.gz XBXMVAPNPJPGDW-OZCVRGPVSA-N -1 0 426.494 4.171 40 30 IIEBRM O=C([O-])COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc1Cl ZINC000409405489 557106268 /nfs/dbraw/zinc/10/62/68/557106268.db2.gz UXHWTCAGJOQFQZ-UHFFFAOYSA-N -1 0 433.851 4.063 40 30 IIEBRM N#Cc1ccccc1Cn1cc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)c2ccccc21 ZINC000409101618 569286938 /nfs/dbraw/zinc/28/69/38/569286938.db2.gz PWACVTIXIVCSBJ-RGVLZGJSSA-N -1 0 447.541 4.237 40 30 IIEBRM Cc1cccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(Br)cc3)c(C#N)c2=O)c1 ZINC000409199682 569287159 /nfs/dbraw/zinc/28/71/59/569287159.db2.gz ITLPMMQMPOGCBH-YFHOEESVSA-N -1 0 436.265 4.044 40 30 IIEBRM CCN(CC)c1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(Cl)cc3)nc2C(=O)[O-])cc1 ZINC000409193820 569287189 /nfs/dbraw/zinc/28/71/89/569287189.db2.gz FMPKJZRMMRMTKU-AUWJEWJLSA-N -1 0 448.910 4.472 40 30 IIEBRM COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(O)c(C(=O)[O-])c3)o2)S1 ZINC000408721804 556147339 /nfs/dbraw/zinc/14/73/39/556147339.db2.gz ZAQRMYZYUCMBEK-ODLFYWEKSA-N -1 0 436.445 4.251 40 30 IIEBRM C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000408791482 556857220 /nfs/dbraw/zinc/85/72/20/556857220.db2.gz YCFHCSNHNSCRIW-KGENOOAVSA-N -1 0 446.503 4.272 40 30 IIEBRM Cc1cc(/N=C\c2ccc(OCC(=O)[O-])c(Cl)c2)ccc1I ZINC000408818160 556864571 /nfs/dbraw/zinc/86/45/71/556864571.db2.gz NDOOYGUSMASBON-UWVJOHFNSA-N -1 0 429.641 4.467 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1O ZINC000408845896 556868855 /nfs/dbraw/zinc/86/88/55/556868855.db2.gz MGEWUDMEGYAXHA-LICLKQGHSA-N -1 0 442.924 4.004 40 30 IIEBRM C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000408852217 556869848 /nfs/dbraw/zinc/86/98/48/556869848.db2.gz DOOINUKWGZKFCX-KGENOOAVSA-N -1 0 446.503 4.272 40 30 IIEBRM COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCCC(=O)[O-])cc2)S1 ZINC000408863173 556872646 /nfs/dbraw/zinc/87/26/46/556872646.db2.gz LOXWWNDFLXEQTF-YVLHZVERSA-N -1 0 432.885 4.094 40 30 IIEBRM CCCN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])c(OC)c2)S/C1=N\c1ccccc1 ZINC000408912213 556886370 /nfs/dbraw/zinc/88/63/70/556886370.db2.gz PJYUJIQCAUFPJN-NMSSZPRHSA-N -1 0 426.494 4.173 40 30 IIEBRM CCOc1cc(/C=N/c2ccc(C)cc2)cc(I)c1OCC(=O)[O-] ZINC000409214845 557009400 /nfs/dbraw/zinc/00/94/00/557009400.db2.gz ZHTILXRMWYIFDO-KEBDBYFISA-N -1 0 439.249 4.212 40 30 IIEBRM CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)ccc1OCC(=O)[O-] ZINC000409245589 557027208 /nfs/dbraw/zinc/02/72/08/557027208.db2.gz WEPHQLQSDPTGJJ-DBPHPPTCSA-N -1 0 444.484 4.312 40 30 IIEBRM C=C(C)c1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)[O-] ZINC000013745657 563003954 /nfs/dbraw/zinc/00/39/54/563003954.db2.gz LLECTTOFSXVBBY-UHFFFAOYSA-N -1 0 428.496 4.462 40 30 in-vitro IIEBRM Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)[N-]C2=S)c1C ZINC000015227576 568735033 /nfs/dbraw/zinc/73/50/33/568735033.db2.gz SWBASXAZZYMRLG-XDHOZWIPSA-N -1 0 427.485 4.266 40 30 IIEBRM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccccc1Cl ZINC000006446332 568907419 /nfs/dbraw/zinc/90/74/19/568907419.db2.gz RHTPYSQYUIKPTC-IWGBCORSSA-N -1 0 425.868 4.183 40 30 IIEBRM N#Cc1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3cccc4ccccc43)C1=O)CCCC2 ZINC000016544885 568921259 /nfs/dbraw/zinc/92/12/59/568921259.db2.gz PYPQEJACCLRVHK-AQTBWJFISA-N -1 0 442.500 4.231 40 30 IIEBRM CCc1nc(SC(=Cc2ccc(OCc3ccccc3C#N)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408630887 569286491 /nfs/dbraw/zinc/28/64/91/569286491.db2.gz DNJUXRBXXDNUNK-ODLFYWEKSA-N -1 0 436.493 4.044 40 30 IIEBRM N#Cc1ccccc1Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c2ccccc21 ZINC000408807695 569286741 /nfs/dbraw/zinc/28/67/41/569286741.db2.gz DPEUOGODGVMSHU-OEAKJJBVSA-N -1 0 446.466 4.228 40 30 IIEBRM Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C#N)o3)C(=O)[N-]C2=S)c1C ZINC000409133563 569286930 /nfs/dbraw/zinc/28/69/30/569286930.db2.gz LLLZZPUVCWPEEK-XDHOZWIPSA-N -1 0 427.485 4.266 40 30 IIEBRM C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(Cl)c1 ZINC000012632007 518846440 /nfs/dbraw/zinc/84/64/40/518846440.db2.gz IANYOPDCUJYIGF-JOGXUEJDSA-N -1 0 443.912 4.185 40 30 IIEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1ccccc1 ZINC000012622079 524640586 /nfs/dbraw/zinc/64/05/86/524640586.db2.gz CPIZMEKKKQVRDJ-PXLXIMEGSA-N -1 0 440.481 4.240 40 30 IIEBRM Cc1ccc(N2C(=O)C(=CNN(c3ccccc3)c3ccccc3)C(=O)[N-]C2=S)cc1 ZINC000408759513 556686700 /nfs/dbraw/zinc/68/67/00/556686700.db2.gz GINGRMROZGHZHA-QAEYNFOBSA-N -1 0 428.517 4.183 40 30 IIEBRM Cc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2/C=N/c2nc3ccccc3n2C)cc1 ZINC000006088927 556828707 /nfs/dbraw/zinc/82/87/07/556828707.db2.gz UVVIUSMRFMCHQX-OEAKJJBVSA-N -1 0 449.492 4.341 40 30 IIEBRM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC#N)c(Cl)c3)C2=O)c1 ZINC000408776216 556847405 /nfs/dbraw/zinc/84/74/05/556847405.db2.gz VJEQVKGQEYXWTM-OVCLIPMQSA-N -1 0 444.274 4.179 40 30 IIEBRM CN1C(=O)/C(=C/c2ccc(O)c(Br)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408797581 556857572 /nfs/dbraw/zinc/85/75/72/556857572.db2.gz RZYFVLNRUFAHNI-LBVWADOBSA-N -1 0 433.283 4.087 40 30 IIEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCC)cc3)C2=O)cc1Cl ZINC000408895811 556880812 /nfs/dbraw/zinc/88/08/12/556880812.db2.gz FRVJLIPUQBIHPB-AQTBWJFISA-N -1 0 440.883 4.360 40 30 IIEBRM COc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)c(Br)c1[O-] ZINC000408911761 556888492 /nfs/dbraw/zinc/88/84/92/556888492.db2.gz DETHPYUNFAECEE-UHFFFAOYSA-N -1 0 438.071 4.388 40 30 IIEBRM Cc1c(/N=C2\S/C(=C\c3cn(CC#N)c4ccccc34)C(=O)N2C)cccc1C(=O)[O-] ZINC000408931958 556895952 /nfs/dbraw/zinc/89/59/52/556895952.db2.gz AEVAKUNSZHRCHZ-FTTVTTNZSA-N -1 0 430.489 4.405 40 30 IIEBRM O=C1/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC(=Nc2ccccc2)N1Cc1cccnc1 ZINC000408962386 556901419 /nfs/dbraw/zinc/90/14/19/556901419.db2.gz HYVQEFBETHYOSU-YNMBWQPYSA-N -1 0 432.461 4.500 40 30 IIEBRM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1CC=C ZINC000408983888 556908162 /nfs/dbraw/zinc/90/81/62/556908162.db2.gz NYJGNRUQJLEANG-UYRXBGFRSA-N -1 0 434.879 4.055 40 30 IIEBRM C=CCc1cc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc(OC)c1O ZINC000409052935 556931060 /nfs/dbraw/zinc/93/10/60/556931060.db2.gz FFIYTAKZYLHICF-CUFOLSQRSA-N -1 0 438.505 4.451 40 30 IIEBRM CN1C(=O)/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000409062209 556939928 /nfs/dbraw/zinc/93/99/28/556939928.db2.gz PVJFSHLGGJLJAM-NMSSZPRHSA-N -1 0 448.460 4.318 40 30 IIEBRM C=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OC)c1OCC(=O)[O-] ZINC000409074247 556946982 /nfs/dbraw/zinc/94/69/82/556946982.db2.gz YVVVBBJNOROSGI-UHFFFAOYSA-N -1 0 438.476 4.015 40 30 IIEBRM N#Cc1ccc(/N=C/c2cc(Br)cc(I)c2[O-])cc1 ZINC000409102568 556956319 /nfs/dbraw/zinc/95/63/19/556956319.db2.gz YQVVRSGYMPNZFR-QGMBQPNBSA-N -1 0 427.039 4.382 40 30 IIEBRM O=C([O-])COc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1Cl ZINC000409288828 557051654 /nfs/dbraw/zinc/05/16/54/557051654.db2.gz CDYAUAWEHOOHHC-UHFFFAOYSA-N -1 0 439.899 4.443 40 30 IIEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000409326813 557061692 /nfs/dbraw/zinc/06/16/92/557061692.db2.gz OOURSZBVIXRNPV-NSHDSACASA-N -1 0 445.273 4.169 40 30 IIEBRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C\c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000102874638 557309566 /nfs/dbraw/zinc/30/95/66/557309566.db2.gz PVSJIHNLCUMDBL-BKUYFWCQSA-N -1 0 440.437 4.363 40 30 IIEBRM C#CCOc1ccc2ccccc2c1C=C1C(=O)[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000059104472 557814093 /nfs/dbraw/zinc/81/40/93/557814093.db2.gz DCOVTQGKWLWZCZ-CPNJWEJPSA-N -1 0 440.411 4.087 40 30 IIEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(OCC)c1OCC#N ZINC000059135620 557815299 /nfs/dbraw/zinc/81/52/99/557815299.db2.gz DQKBANLLMGKZEV-CPNJWEJPSA-N -1 0 449.438 4.362 40 30 IIEBRM C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OCC ZINC000059135475 557815330 /nfs/dbraw/zinc/81/53/30/557815330.db2.gz FDCMIWRNSXOAEA-MHWRWJLKSA-N -1 0 442.830 4.397 40 30 IIEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1O ZINC000059198159 557818516 /nfs/dbraw/zinc/81/85/16/557818516.db2.gz KDDQDHIULFQQFC-LFIBNONCSA-N -1 0 427.254 4.390 40 30 IIEBRM N#Cc1nc(C=C([O-])c2ccccc2Cl)c(CC(=O)c2ccccc2Cl)nc1C#N ZINC000001588975 568876006 /nfs/dbraw/zinc/87/60/06/568876006.db2.gz GDQSKFZMVDVOTK-UHFFFAOYSA-N -1 0 435.270 4.378 40 30 IIEBRM Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C#N)o3)C(=O)[N-]C2=S)c(C)c1 ZINC000409137628 569286915 /nfs/dbraw/zinc/28/69/15/569286915.db2.gz WKFLCAMNURPYAQ-XDHOZWIPSA-N -1 0 427.485 4.266 40 30 IIEBRM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000409233270 569287306 /nfs/dbraw/zinc/28/73/06/569287306.db2.gz UMTXJRLPLNSUAG-FYJGNVAPSA-N -1 0 440.528 4.106 40 30 IIEBRM CN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])c(Br)c2)S/C1=N/c1ccccc1 ZINC000100297199 523675296 /nfs/dbraw/zinc/67/52/96/523675296.db2.gz MCRMGMAVRSKCHK-OZZFTROTSA-N -1 0 447.310 4.146 40 30 IIEBRM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc2ccccc21 ZINC000408535902 555756907 /nfs/dbraw/zinc/75/69/07/555756907.db2.gz OZIIFEWWCBNQKP-QGZVFWFLSA-N -1 0 436.265 4.204 40 30 IIEBRM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(Br)cc2Cl)C1=O ZINC000408537141 555768894 /nfs/dbraw/zinc/76/88/94/555768894.db2.gz UQZPPWCMXIHIOI-LBPRGKRZSA-N -1 0 434.677 4.012 40 30 IIEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000408740070 556211656 /nfs/dbraw/zinc/21/16/56/556211656.db2.gz CUNPQSLKXCVCIY-UKWOGYLFSA-N -1 0 426.712 4.413 40 30 IIEBRM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccn2)cc1 ZINC000005920777 556827676 /nfs/dbraw/zinc/82/76/76/556827676.db2.gz ZQJJERPPYVKVTQ-IBGZPJMESA-N -1 0 434.473 4.103 40 30 IIEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl ZINC000408780162 556854331 /nfs/dbraw/zinc/85/43/31/556854331.db2.gz UGXGVFKAKXZKAM-RIYZIHGNSA-N -1 0 449.677 4.325 40 30 IIEBRM C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Cl)c2)C1=O ZINC000408803458 556859870 /nfs/dbraw/zinc/85/98/70/556859870.db2.gz PDQDNOFAYLFGNC-XSFVSMFZSA-N -1 0 430.847 4.172 40 30 IIEBRM C=CCc1cc(/C=C2/NC(=O)[N-]C2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1 ZINC000408917137 556888714 /nfs/dbraw/zinc/88/87/14/556888714.db2.gz NMMQPLAZHQWUQG-RQZCQDPDSA-N -1 0 433.291 4.490 40 30 IIEBRM CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(C)C2=O)ccc1OCC(=O)[O-] ZINC000408915366 556890029 /nfs/dbraw/zinc/89/00/29/556890029.db2.gz XTZBRTDHODPJLR-PGBYLALNSA-N -1 0 440.521 4.345 40 30 IIEBRM CCOc1ccc(N=C2NC(=O)/C(=C/c3cccn3-c3ccc(C(=O)[O-])cc3)S2)cc1 ZINC000408934005 556895333 /nfs/dbraw/zinc/89/53/33/556895333.db2.gz KRAQAESUWYNWBJ-ZHZULCJRSA-N -1 0 433.489 4.466 40 30 IIEBRM O=C([O-])c1ccc(NN=Cc2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000408950408 556897975 /nfs/dbraw/zinc/89/79/75/556897975.db2.gz JWPHCYHWFRSEJW-LPYMAVHISA-N -1 0 430.869 4.252 40 30 IIEBRM CCCN1C2=C(C(=O)CCC2)C(c2cc(OC)c([O-])c([N+](=O)[O-])c2)C2=C1CCCC2=O ZINC000409030849 556926989 /nfs/dbraw/zinc/92/69/89/556926989.db2.gz IENYOGISSRQTHW-UHFFFAOYSA-N -1 0 426.469 4.132 40 30 IIEBRM CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Cl)c([O-])c(Cl)c2)S1 ZINC000409079106 556949024 /nfs/dbraw/zinc/94/90/24/556949024.db2.gz JVMCFGSRDSXCRX-WQLSENKSSA-N -1 0 430.309 4.047 40 30 IIEBRM COc1cccc(/C=C2\SC(=Nc3ccc(C)c(C)c3)NC2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409245102 557027021 /nfs/dbraw/zinc/02/70/21/557027021.db2.gz NLJQZNRRHQKEFZ-DZBQEORWSA-N -1 0 426.494 4.056 40 30 IIEBRM COc1cccc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409243674 557033417 /nfs/dbraw/zinc/03/34/17/557033417.db2.gz XNYVMFYRRUTONL-RCEBRVLHSA-N -1 0 432.885 4.092 40 30 IIEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1[O-] ZINC000409324832 557067056 /nfs/dbraw/zinc/06/70/56/557067056.db2.gz VUMWVQOJXZFALH-LLVKDONJSA-N -1 0 445.273 4.169 40 30 IIEBRM CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc(Cl)c1O ZINC000102630558 557130927 /nfs/dbraw/zinc/13/09/27/557130927.db2.gz NWWCIQHTBBPQIX-CFDPHTCUSA-N -1 0 432.885 4.376 40 30 IIEBRM O=C1/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1C[C@@H]1CCCO1 ZINC000096793112 557205603 /nfs/dbraw/zinc/20/56/03/557205603.db2.gz ZUVOTKSZXLTFMO-ATQVCJDUSA-N -1 0 425.466 4.083 40 30 IIEBRM C=CCOc1ccc(CN(C)C(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000015463518 568828526 /nfs/dbraw/zinc/82/85/26/568828526.db2.gz GTACWFXYGZGMJW-UHFFFAOYSA-N -1 0 442.562 4.386 40 30 IIEBRM O=C1/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC(=Nc2ccccc2)N1C[C@H]1CCCO1 ZINC000254647519 569209364 /nfs/dbraw/zinc/20/93/64/569209364.db2.gz ZUVOTKSZXLTFMO-YAJZOPJXSA-N -1 0 425.466 4.083 40 30 IIEBRM CCc1ccc2nc3[n-]c(NN=Cc4cc(Br)ccc4OC)nnc-3c2c1 ZINC000012413490 524058295 /nfs/dbraw/zinc/05/82/95/524058295.db2.gz BJWHVXKMWPSOJG-UFFVCSGVSA-N -1 0 425.290 4.286 40 30 IIEBRM C=CCOc1c(/C=C(/Sc2nc3ccccc3[nH]2)C(=O)[O-])cc([N+](=O)[O-])cc1OC ZINC000408634627 556015015 /nfs/dbraw/zinc/01/50/15/556015015.db2.gz SPORPOVOSMAEKT-LICLKQGHSA-N -1 0 427.438 4.262 40 30 IIEBRM O=C([O-])c1ccc(COc2ccccc2C=C2NC(=Nc3ccc(Cl)cc3)NC2=O)cc1 ZINC000019646593 556840516 /nfs/dbraw/zinc/84/05/16/556840516.db2.gz YIRBTEHSFDCDQC-DEDYPNTBSA-N -1 0 447.878 4.365 40 30 IIEBRM COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(Cl)c1OC ZINC000408792872 556856895 /nfs/dbraw/zinc/85/68/95/556856895.db2.gz LWMPSBYACQWBTH-VCFFLEAFSA-N -1 0 432.885 4.289 40 30 IIEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1Cl ZINC000408915824 556890584 /nfs/dbraw/zinc/89/05/84/556890584.db2.gz ZQQYDXLGVRYXIL-VGOFMYFVSA-N -1 0 435.238 4.364 40 30 IIEBRM COc1cccc(/C=N\c2ccc(I)c(C)c2)c1O[C@H](C)C(=O)[O-] ZINC000409229336 557015903 /nfs/dbraw/zinc/01/59/03/557015903.db2.gz NNBAMTPQLWPZFZ-SVKBEJCWSA-N -1 0 439.249 4.211 40 30 IIEBRM CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCC(=O)[O-] ZINC000409250269 557030629 /nfs/dbraw/zinc/03/06/29/557030629.db2.gz WSZFFRCOUQMIBJ-VCHYOVAHSA-N -1 0 446.912 4.402 40 30 IIEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000409320707 557059474 /nfs/dbraw/zinc/05/94/74/557059474.db2.gz DVEXFBJVYDPOOI-LLVKDONJSA-N -1 0 445.273 4.169 40 30 IIEBRM CC(C)Sc1ccccc1C(=O)N=C1C=CC(=S(=O)([O-])Nc2nccs2)C=C1 ZINC000409415990 557110678 /nfs/dbraw/zinc/11/06/78/557110678.db2.gz OLWADFWTWDXZSH-UHFFFAOYSA-N -1 0 433.580 4.308 40 30 IIEBRM COc1cc(OC)c(C=C2SC(=N)C(c3nccs3)=C2[O-])cc1Br ZINC000136795625 557257047 /nfs/dbraw/zinc/25/70/47/557257047.db2.gz RWCBWBBBDFUBQR-GIHWDFNMSA-N -1 0 425.329 4.341 40 30 IIEBRM CCOc1cc(/C=C2\S/C(=N\c3ccc(CC)cc3)NC2=O)ccc1OCC(=O)[O-] ZINC000013124098 557296830 /nfs/dbraw/zinc/29/68/30/557296830.db2.gz WVVAVLXFJYMBNQ-UNOMPAQXSA-N -1 0 426.494 4.003 40 30 IIEBRM C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1ccc(Cl)cc1 ZINC000013344703 557306612 /nfs/dbraw/zinc/30/66/12/557306612.db2.gz NKEXMPQAEIAKQL-UHFFFAOYSA-N -1 0 428.901 4.214 40 30 IIEBRM C=CCc1cc(/C=C2\NC(=O)[N-]C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000002929575 557683199 /nfs/dbraw/zinc/68/31/99/557683199.db2.gz TVDDFEAUFJSQFG-IUXPMGMMSA-N -1 0 433.291 4.490 40 30 IIEBRM C=CCc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc(OC)c1OCC(=O)[O-] ZINC000059250331 557819431 /nfs/dbraw/zinc/81/94/31/557819431.db2.gz OHKLMZAYYSJTDA-UNOMPAQXSA-N -1 0 438.505 4.087 40 30 IIEBRM C#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1Br ZINC000032109648 568866048 /nfs/dbraw/zinc/86/60/48/568866048.db2.gz PCLHWOHDKPKGHE-DHDCSXOGSA-N -1 0 443.228 4.107 40 30 IIEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC(C)c2ccc(C)o2)c([N+](=O)[O-])c1 ZINC000096400483 568899199 /nfs/dbraw/zinc/89/91/99/568899199.db2.gz POOSBAZQTJZAAL-STZFKDTASA-N -1 0 444.469 4.142 40 30 IIEBRM Cc1c(Cl)cccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(-c3ccc(C#N)cc3)o2)C1=O ZINC000409233108 569287353 /nfs/dbraw/zinc/28/73/53/569287353.db2.gz QIJBQKJQTJJPGX-GZTJUZNOSA-N -1 0 431.835 4.447 40 30 IIEBRM N#Cc1ccccc1-c1ccc(/C=C2/SC(=S)N([N-]C(=O)c3cccs3)C2=O)o1 ZINC000409338360 569287476 /nfs/dbraw/zinc/28/74/76/569287476.db2.gz IKTOAEDAJCUWLK-LICLKQGHSA-N -1 0 437.527 4.426 40 30 IIEBRM CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(=O)CCC(=O)[O-])C[C@]12C ZINC000013512622 518220494 /nfs/dbraw/zinc/22/04/94/518220494.db2.gz JBBNFGYRYNBDIH-DBGGZKJISA-N -1 0 430.541 4.110 40 30 in-vivo IIEBRM C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(Cl)c1 ZINC000012632010 518842463 /nfs/dbraw/zinc/84/24/63/518842463.db2.gz IANYOPDCUJYIGF-PJXFJRINSA-N -1 0 443.912 4.185 40 30 IIEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([C@@H](C)CC)cc3)C2=O)cc1OC ZINC000041077967 519014785 /nfs/dbraw/zinc/01/47/85/519014785.db2.gz FYWPAABCPWNBEZ-RZKQZQCBSA-N -1 0 434.492 4.440 40 30 IIEBRM CCOc1cc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)ccc1OCC(=O)[O-] ZINC000408738247 556199993 /nfs/dbraw/zinc/19/99/93/556199993.db2.gz JMEOJLTWHJMSDB-NVMNQCDNSA-N -1 0 446.912 4.402 40 30 IIEBRM COc1cccc(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1OCC(=O)[O-] ZINC000408735634 556202796 /nfs/dbraw/zinc/20/27/96/556202796.db2.gz UQLWXJNFBZYYDF-VVAXDPKNSA-N -1 0 440.271 4.180 40 30 IIEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Cl ZINC000408811762 556862715 /nfs/dbraw/zinc/86/27/15/556862715.db2.gz WGZNVGBEKSURNZ-MDWZMJQESA-N -1 0 449.677 4.325 40 30 IIEBRM O=C([O-])c1cc(N=C2NC(=O)/C(=C/c3ccc(Br)o3)S2)ccc1Cl ZINC000408990560 556911355 /nfs/dbraw/zinc/91/13/55/556911355.db2.gz ODRDHCGVGLCSFG-WDZFZDKYSA-N -1 0 427.663 4.285 40 30 IIEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl ZINC000409044241 556929999 /nfs/dbraw/zinc/92/99/99/556929999.db2.gz UUACYZHDIPIJCG-VGOFMYFVSA-N -1 0 449.677 4.325 40 30 IIEBRM O=C([O-])c1ccc(COc2c(Br)cc(Br)cc2/C=N/O)cc1 ZINC000409076049 556943779 /nfs/dbraw/zinc/94/37/79/556943779.db2.gz XAUWOCVSOGIOGY-CNHKJKLMSA-N -1 0 429.064 4.297 40 30 IIEBRM CCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)cccc1OC ZINC000409071745 556945745 /nfs/dbraw/zinc/94/57/45/556945745.db2.gz PJPSXARBGAHTMY-XUHQXNLQSA-N -1 0 426.494 4.416 40 30 IIEBRM COc1cccc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)c1O[C@H](C)C(=O)[O-] ZINC000409233864 557025231 /nfs/dbraw/zinc/02/52/31/557025231.db2.gz UGUUERLXZZZZGR-HJPCULJESA-N -1 0 446.912 4.401 40 30 IIEBRM O=C([O-])COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1 ZINC000409283564 557048540 /nfs/dbraw/zinc/04/85/40/557048540.db2.gz RXNLWORIBKSAPF-UHFFFAOYSA-N -1 0 439.427 4.155 40 30 IIEBRM O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cccc([N+](=O)[O-])c1[O-] ZINC000409305556 557058484 /nfs/dbraw/zinc/05/84/84/557058484.db2.gz NDKYUAHYZZUIJL-UHFFFAOYSA-N -1 0 426.388 4.306 40 30 IIEBRM [O-]c1c(I)cc(Cl)cc1/C=N/c1ccc(N2CCOCC2)cc1 ZINC000096592544 557838251 /nfs/dbraw/zinc/83/82/51/557838251.db2.gz YKBAMGMJVWNZDT-RGVLZGJSSA-N -1 0 442.684 4.237 40 30 IIEBRM COc1cc(Br)c(Br)c(/C=N/c2ccccc2C(=O)[O-])c1O ZINC000002751404 568789101 /nfs/dbraw/zinc/78/91/01/568789101.db2.gz QBUFLNRNIXNVDU-CNHKJKLMSA-N -1 0 429.064 4.375 40 30 IIEBRM CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc(Br)c1O ZINC000138388340 569262636 /nfs/dbraw/zinc/26/26/36/569262636.db2.gz QUZDLFSZXFMUDL-HWWZCSJCSA-N -1 0 425.329 4.428 40 30 IIEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3ccccc3C#N)C2=O)cc1 ZINC000408782672 569286661 /nfs/dbraw/zinc/28/66/61/569286661.db2.gz IMVGXIDEPQHAIF-HYARGMPZSA-N -1 0 437.455 4.112 40 30 IIEBRM CCN(CC)c1ccc(/C=C\c2c(C#N)c(=O)n(-c3cccc(C)c3)nc2C(=O)[O-])cc1 ZINC000409207528 569287357 /nfs/dbraw/zinc/28/73/57/569287357.db2.gz WAUIPLDTFSINOY-KAMYIIQDSA-N -1 0 428.492 4.127 40 30 IIEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CO)C(=O)[O-])C2=O)cc1 ZINC000101014837 520043374 /nfs/dbraw/zinc/04/33/74/520043374.db2.gz OVNRZUKJOULDHU-CLEQQJOVSA-N -1 0 437.583 4.073 40 30 IIEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000408537456 555773305 /nfs/dbraw/zinc/77/33/05/555773305.db2.gz VOEBZERGPCZWSI-CQSZACIVSA-N -1 0 443.303 4.326 40 30 IIEBRM C=CCOc1ccc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])cc1 ZINC000408635288 556012558 /nfs/dbraw/zinc/01/25/58/556012558.db2.gz ZWMJRRIQPFMBFC-GRSHGNNSSA-N -1 0 439.493 4.272 40 30 IIEBRM Cc1cccc2c3nnc(N=NCc4cc(Cl)cc(Br)c4[O-])nc3[nH]c21 ZINC000015015583 556484857 /nfs/dbraw/zinc/48/48/57/556484857.db2.gz OSXNRZXPAXDVCB-IFRROFPPSA-N -1 0 431.681 4.382 40 30 IIEBRM C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3OC)cc2)cc1 ZINC000224562719 556636417 /nfs/dbraw/zinc/63/64/17/556636417.db2.gz KCBGVLCUAADPBL-UHFFFAOYSA-N -1 0 438.505 4.313 40 30 IIEBRM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000408790328 556856191 /nfs/dbraw/zinc/85/61/91/556856191.db2.gz OYVHFPBTUPPPTC-NRFANRHFSA-N -1 0 441.439 4.386 40 30 IIEBRM C/N=C1/S/C(=C\c2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)N1C ZINC000408852567 556869878 /nfs/dbraw/zinc/86/98/78/556869878.db2.gz UGXYKLHZYHVLAZ-BIQZSBNKSA-N -1 0 446.912 4.158 40 30 IIEBRM CC/N=C1\S/C(=C\c2cc(Br)cc(Br)c2[O-])C(=O)N1CC ZINC000408858422 556871338 /nfs/dbraw/zinc/87/13/38/556871338.db2.gz ZASLPKPATJLRQD-AJEADFGNSA-N -1 0 434.153 4.229 40 30 IIEBRM CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)ccc1OCC(=O)[O-] ZINC000408910792 556887978 /nfs/dbraw/zinc/88/79/78/556887978.db2.gz KXYHSAKIFRFLGA-PGBYLALNSA-N -1 0 440.521 4.481 40 30 IIEBRM Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c([O-])c([N+](=O)[O-])c3)S2)cc1 ZINC000408960152 556900056 /nfs/dbraw/zinc/90/00/56/556900056.db2.gz CNZMWAWCTMOQMJ-RIYZIHGNSA-N -1 0 434.271 4.263 40 30 IIEBRM Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)ccc3OCC(=O)[O-])S2)cc1 ZINC000408963846 556902019 /nfs/dbraw/zinc/90/20/19/556902019.db2.gz DIAWKZSZOTXFMQ-CXUHLZMHSA-N -1 0 447.310 4.113 40 30 IIEBRM CCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cccc1OC ZINC000409058498 556935635 /nfs/dbraw/zinc/93/56/35/556935635.db2.gz YAWAFVXORNAPEE-XUHQXNLQSA-N -1 0 426.494 4.416 40 30 IIEBRM CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409103510 556952090 /nfs/dbraw/zinc/95/20/90/556952090.db2.gz CAIDIXNQZPDAMJ-ZMOGYAJESA-N -1 0 436.424 4.112 40 30 IIEBRM COc1cccc(/C=C2\SC(=Nc3ccc(C)cc3C)NC2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409225239 557013724 /nfs/dbraw/zinc/01/37/24/557013724.db2.gz KCZBWDNZBTUSGS-DZBQEORWSA-N -1 0 426.494 4.056 40 30 IIEBRM O=C([O-])Cn1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c2ccccc21 ZINC000409288502 557051679 /nfs/dbraw/zinc/05/16/79/557051679.db2.gz AMPUDVKRYAHSCN-UHFFFAOYSA-N -1 0 428.492 4.366 40 30 IIEBRM O=C([O-])c1ccc(-n2cccc2C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc1 ZINC000409408634 557107993 /nfs/dbraw/zinc/10/79/93/557107993.db2.gz YWDDIUOJACWEDM-UHFFFAOYSA-N -1 0 434.455 4.435 40 30 IIEBRM O=C1/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1C[C@H]1CCCO1 ZINC000100253452 557256060 /nfs/dbraw/zinc/25/60/60/557256060.db2.gz ZUVOTKSZXLTFMO-DLEXGSHQSA-N -1 0 425.466 4.083 40 30 IIEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CO)C(=O)[O-])C2=O)cc1 ZINC000101014834 557281444 /nfs/dbraw/zinc/28/14/44/557281444.db2.gz OVNRZUKJOULDHU-NAVNFMRLSA-N -1 0 437.583 4.073 40 30 IIEBRM COC(=O)[C@]12C([O-])=C(C)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@]2(C)CC[C@@H]2C(C)(C)[C@H]3CC[C@@]12C(=O)O3 ZINC000253500777 560038949 /nfs/dbraw/zinc/03/89/49/560038949.db2.gz LISLGICORSJAKO-IBPBRUISSA-N -1 0 442.552 4.291 40 30 biogenic,in-vitro IIEBRM COC(=O)[C@]12C([O-])=C(C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@]2(C)CC[C@H]2C(C)(C)[C@H]3CC[C@@]12C(=O)O3 ZINC000253500776 560038962 /nfs/dbraw/zinc/03/89/62/560038962.db2.gz LISLGICORSJAKO-DRIANMHLSA-N -1 0 442.552 4.291 40 30 biogenic,in-vitro IIEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1ccccc1 ZINC000096398873 568899139 /nfs/dbraw/zinc/89/91/39/568899139.db2.gz CPIZMEKKKQVRDJ-JCMHNJIXSA-N -1 0 440.481 4.240 40 30 IIEBRM CCc1nnc(S/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)C(=O)[O-])o1 ZINC000408630504 569286563 /nfs/dbraw/zinc/28/65/63/569286563.db2.gz ASTDDSQGZZHHDW-ODLFYWEKSA-N -1 0 437.477 4.309 40 30 IIEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(N(C)C)cc3)c(C#N)c2=O)cc1Cl ZINC000409192772 569287248 /nfs/dbraw/zinc/28/72/48/569287248.db2.gz AVPHFNYRPYCLNX-XFFZJAGNSA-N -1 0 434.883 4.001 40 30 IIEBRM COc1ccc(OC)c([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nccs2)c1 ZINC000085409750 524891834 /nfs/dbraw/zinc/89/18/34/524891834.db2.gz YMFPONMJUUBOLR-MRXNPFEDSA-N -1 0 428.491 4.005 40 30 IIEBRM C#CCOc1ccc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])cc1 ZINC000408633031 556007315 /nfs/dbraw/zinc/00/73/15/556007315.db2.gz VBQUCVVTZQTOGW-WQRHYEAKSA-N -1 0 441.896 4.364 40 30 IIEBRM CC(C)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408743775 556224211 /nfs/dbraw/zinc/22/42/11/556224211.db2.gz YBYFEJNLJAVMKA-CBVHTYNASA-N -1 0 444.354 4.339 40 30 IIEBRM N#CCOc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000032109643 556530404 /nfs/dbraw/zinc/53/04/04/556530404.db2.gz DQLQICXNDSFWKA-WJDWOHSUSA-N -1 0 442.294 4.023 40 30 IIEBRM O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc(CN3CCOCC3)cc2)c1[O-] ZINC000016480952 556611674 /nfs/dbraw/zinc/61/16/74/556611674.db2.gz NMMQHKCJNLAWRF-YZSQISJMSA-N -1 0 431.492 4.474 40 30 IIEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(N(C)C)c(Br)c3)SC2=N)s1 ZINC000135811965 556720797 /nfs/dbraw/zinc/72/07/97/556720797.db2.gz XIEHTYXFCMBEQF-WHZSYIQOSA-N -1 0 437.388 4.347 40 30 IIEBRM C=CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O ZINC000408800671 556858247 /nfs/dbraw/zinc/85/82/47/556858247.db2.gz OJWDPWZXEHMQEU-RCCKNPSSSA-N -1 0 428.444 4.080 40 30 IIEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc1OCC ZINC000408804057 556859892 /nfs/dbraw/zinc/85/98/92/556859892.db2.gz CLPHZGOJEPRAPC-FOWTUZBSSA-N -1 0 440.883 4.278 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1O ZINC000408848831 556870369 /nfs/dbraw/zinc/87/03/69/556870369.db2.gz WHIDDCQPXFHYDU-JLHYYAGUSA-N -1 0 433.316 4.259 40 30 IIEBRM COc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCC(=O)[O-] ZINC000408968013 556903477 /nfs/dbraw/zinc/90/34/77/556903477.db2.gz YOSWJOASIBTVGI-CXUHLZMHSA-N -1 0 432.885 4.012 40 30 IIEBRM CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc1[N+](=O)[O-] ZINC000409058549 556935690 /nfs/dbraw/zinc/93/56/90/556935690.db2.gz YNEPJQCABOBMCI-ZIKOHYJISA-N -1 0 441.465 4.316 40 30 IIEBRM O=C([O-])c1cccc(COc2ccc(CN=Nc3ncccc3[N+](=O)[O-])cc2Cl)c1 ZINC000409069778 556944577 /nfs/dbraw/zinc/94/45/77/556944577.db2.gz WNLPYLYJGKBULU-FOKLQQMPSA-N -1 0 426.816 4.366 40 30 IIEBRM COc1cc(/C=N/c2cc(C)ccc2C)cc(I)c1OCC(=O)[O-] ZINC000409200026 556999188 /nfs/dbraw/zinc/99/91/88/556999188.db2.gz FNCYZRUHSSCNOP-AWQFTUOYSA-N -1 0 439.249 4.131 40 30 IIEBRM CCOc1cccc(/C=C2/SC(=Nc3ccccc3Cl)NC2=O)c1OCC(=O)[O-] ZINC000409200702 557000124 /nfs/dbraw/zinc/00/01/24/557000124.db2.gz IQAKGNHNETYNOK-MHWRWJLKSA-N -1 0 432.885 4.094 40 30 IIEBRM CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000409215301 557010206 /nfs/dbraw/zinc/01/02/06/557010206.db2.gz XBKAQXJKVWGKRI-CFDPHTCUSA-N -1 0 440.949 4.291 40 30 IIEBRM CCN1C(=O)/C(=C/c2cccc(OC)c2O[C@@H](C)C(=O)[O-])SC1=Nc1ccccc1 ZINC000409252285 557036983 /nfs/dbraw/zinc/03/69/83/557036983.db2.gz XBXMVAPNPJPGDW-FSCYPERQSA-N -1 0 426.494 4.171 40 30 IIEBRM C=CCc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(OC)c1OCc1ccccc1 ZINC000409404879 557105824 /nfs/dbraw/zinc/10/58/24/557105824.db2.gz FEZVSZIOGRYRKL-KQWNVCNZSA-N -1 0 440.499 4.464 40 30 IIEBRM Cc1c(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c2ccccc2n1CC(=O)[O-] ZINC000409405674 557106218 /nfs/dbraw/zinc/10/62/18/557106218.db2.gz VAHMYTFYDJJQMM-UHFFFAOYSA-N -1 0 436.471 4.293 40 30 IIEBRM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(OC)c1OC ZINC000059136376 557815913 /nfs/dbraw/zinc/81/59/13/557815913.db2.gz RDPGRPSABZSDDI-RVDMUPIBSA-N -1 0 426.469 4.243 40 30 IIEBRM C#C[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)CCCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253495355 568784616 /nfs/dbraw/zinc/78/46/16/568784616.db2.gz ALALBKCNKLDLDK-WPATUNQDSA-N -1 0 428.569 4.480 40 30 IIEBRM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C1=O ZINC000032124865 568866039 /nfs/dbraw/zinc/86/60/39/568866039.db2.gz VMKCXMNWGNDSEZ-XNTDXEJSSA-N -1 0 443.868 4.047 40 30 IIEBRM CCOC(=O)Oc1ccc(C=C2SC(=N)C(c3nnc(CC)s3)=C2[O-])cc1OC ZINC000033731227 569261887 /nfs/dbraw/zinc/26/18/87/569261887.db2.gz XITNFAACGBXOLT-GNIMDGIVSA-N -1 0 433.511 4.062 40 30 IIEBRM CCOc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C(=O)[N-]C2=S)c1 ZINC000009260412 132311543 /nfs/dbraw/zinc/31/15/43/132311543.db2.gz HVXIZQUEJQPKMH-MOSHPQCFSA-N -1 0 443.484 4.048 40 30 IIEBRM N#Cc1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=S)N(c4ccccc4Cl)C3=O)o2)cc1 ZINC000009323200 132313710 /nfs/dbraw/zinc/31/37/10/132313710.db2.gz UHCSEIFODNQFBO-WJDWOHSUSA-N -1 0 433.876 4.303 40 30 IIEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([C@H](C)CC)cc3)C2=O)cc1OC ZINC000041077966 519015431 /nfs/dbraw/zinc/01/54/31/519015431.db2.gz FYWPAABCPWNBEZ-ZGPWBKFBSA-N -1 0 434.492 4.440 40 30 IIEBRM CCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)ccc1OCC#N ZINC000096193328 520629478 /nfs/dbraw/zinc/62/94/78/520629478.db2.gz ZXCRQHVKGDQYCR-YBEGLDIGSA-N -1 0 439.855 4.145 40 30 IIEBRM COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Br ZINC000100937643 523425380 /nfs/dbraw/zinc/42/53/80/523425380.db2.gz MWPLMDIQNGKRTE-PMDYYOJLSA-N -1 0 447.310 4.390 40 30 IIEBRM C[C@@]12C[C@@](O)(C(=O)CSCCC(=O)[O-])C[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1CC2 ZINC000008740128 525915835 /nfs/dbraw/zinc/91/58/35/525915835.db2.gz WDCBJRUXJJRFIT-BHJFTACUSA-N -1 0 434.598 4.026 40 30 IIEBRM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc2ccccc21 ZINC000408535901 555756914 /nfs/dbraw/zinc/75/69/14/555756914.db2.gz OZIIFEWWCBNQKP-KRWDZBQOSA-N -1 0 436.265 4.204 40 30 IIEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000408537455 555773285 /nfs/dbraw/zinc/77/32/85/555773285.db2.gz VOEBZERGPCZWSI-AWEZNQCLSA-N -1 0 443.303 4.326 40 30 IIEBRM Cc1ccccc1N=C1NC(=O)/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])S1 ZINC000408721336 556148363 /nfs/dbraw/zinc/14/83/63/556148363.db2.gz PFBSWMYQVJWKOD-AUWJEWJLSA-N -1 0 434.271 4.263 40 30 IIEBRM CCOc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCC(=O)[O-] ZINC000408739491 556210711 /nfs/dbraw/zinc/21/07/11/556210711.db2.gz WSZFFRCOUQMIBJ-ZDLGFXPLSA-N -1 0 446.912 4.402 40 30 IIEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc(Cl)c1Cl ZINC000408741197 556213594 /nfs/dbraw/zinc/21/35/94/556213594.db2.gz KNTGWGUMVVAYEK-PKIICXIDSA-N -1 0 426.712 4.413 40 30 IIEBRM CCOc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000015012644 556483784 /nfs/dbraw/zinc/48/37/84/556483784.db2.gz OINMCXDJYYGSGJ-SJWFJVLYSA-N -1 0 446.912 4.482 40 30 IIEBRM COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)ccc1OCC(=O)[O-] ZINC000408910333 556887718 /nfs/dbraw/zinc/88/77/18/556887718.db2.gz KAOMPEVFYQKKCY-FFXWWKDOSA-N -1 0 426.494 4.171 40 30 IIEBRM CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)SC1=Nc1ccc(F)cc1 ZINC000409013205 556918910 /nfs/dbraw/zinc/91/89/10/556918910.db2.gz MFJJEMIYWTZAAU-LSUBLMQQSA-N -1 0 444.484 4.310 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCCC ZINC000409070454 556944923 /nfs/dbraw/zinc/94/49/23/556944923.db2.gz XUSMYUNSSOVCEH-HMMYKYKNSA-N -1 0 434.492 4.269 40 30 IIEBRM C#CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)c2ccccc21 ZINC000409102484 556956377 /nfs/dbraw/zinc/95/63/77/556956377.db2.gz AHPXDSLYXGAKQB-SFQUDFHCSA-N -1 0 433.920 4.068 40 30 IIEBRM C#CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)c2ccccc21 ZINC000409232455 557024425 /nfs/dbraw/zinc/02/44/25/557024425.db2.gz HXOOGRDORWDSML-KGENOOAVSA-N -1 0 427.529 4.229 40 30 IIEBRM COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)ccc1O[C@H](C)C(=O)[O-] ZINC000409286058 557044629 /nfs/dbraw/zinc/04/46/29/557044629.db2.gz YKLSLUUIKTVOID-MRXNPFEDSA-N -1 0 449.507 4.187 40 30 IIEBRM C[C@@H](Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc1Cl)C(=O)[O-] ZINC000409400737 557101686 /nfs/dbraw/zinc/10/16/86/557101686.db2.gz ARAZRRSKYCBMBX-OAHLLOKOSA-N -1 0 447.878 4.451 40 30 IIEBRM Cc1cc(C([O-])(C(F)(F)F)C(F)(F)F)c(N)c(C([O-])(C(F)(F)F)C(F)(F)F)c1 ZINC000104230027 557322816 /nfs/dbraw/zinc/32/28/16/557322816.db2.gz JXCOMIBWQUUYIO-UHFFFAOYSA-N -1 0 439.196 4.202 40 30 IIEBRM CCN(CC)c1ccc(/C=N/N=C2/S[C@H](CC(=O)[O-])C(=O)N2c2ccc(C)cc2)cc1 ZINC000059475408 557824655 /nfs/dbraw/zinc/82/46/55/557824655.db2.gz POVBGMRVWIGWNR-LYZKCDNOSA-N -1 0 438.553 4.154 40 30 IIEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1cccc2ccccc21 ZINC000408531195 555730917 /nfs/dbraw/zinc/73/09/17/555730917.db2.gz GJXJGJSTMJGSDH-QGZVFWFLSA-N -1 0 425.366 4.460 40 30 IIEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1cccc2ccccc21 ZINC000408531184 555730938 /nfs/dbraw/zinc/73/09/38/555730938.db2.gz GJXJGJSTMJGSDH-KRWDZBQOSA-N -1 0 425.366 4.460 40 30 IIEBRM CCc1nnc(C2=C([O-])C(=Cc3cc4c(cc3Br)OCO4)SC2=N)s1 ZINC000035151411 555909011 /nfs/dbraw/zinc/90/90/11/555909011.db2.gz LPEZIKLDSYCBKC-AZWDPMEJSA-N -1 0 438.328 4.010 40 30 IIEBRM Cc1ccc(C)n1-c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408756765 556236408 /nfs/dbraw/zinc/23/64/08/556236408.db2.gz TXEJUOVRMJEEFN-NFCNUSAFSA-N -1 0 430.533 4.169 40 30 IIEBRM C#CCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C(=O)[O-])cc2)NC1=O ZINC000009323829 556281749 /nfs/dbraw/zinc/28/17/49/556281749.db2.gz BZUOMPICVBATEB-KGENOOAVSA-N -1 0 428.469 4.442 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OCC ZINC000408849789 556870551 /nfs/dbraw/zinc/87/05/51/556870551.db2.gz ZBIYJDCAROQQOC-DEDYPNTBSA-N -1 0 434.492 4.106 40 30 IIEBRM C=CCc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000408903176 556885765 /nfs/dbraw/zinc/88/57/65/556885765.db2.gz VDPQUZLBPSUSHB-LDADJPATSA-N -1 0 441.530 4.293 40 30 IIEBRM Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000408915468 556890350 /nfs/dbraw/zinc/89/03/50/556890350.db2.gz VRNXCONZGUWNST-SSDVNMTOSA-N -1 0 437.412 4.363 40 30 IIEBRM CCOc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc1OC ZINC000408932640 556896123 /nfs/dbraw/zinc/89/61/23/556896123.db2.gz YNOUHAXMWCCWFM-WXUMLGSOSA-N -1 0 426.494 4.334 40 30 IIEBRM COc1cccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409220551 557016076 /nfs/dbraw/zinc/01/60/76/557016076.db2.gz BJEDKVOENHIILX-OKHBPPCESA-N -1 0 432.885 4.092 40 30 IIEBRM CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409238627 557020087 /nfs/dbraw/zinc/02/00/87/557020087.db2.gz BDMRXJYUASRAMI-QLHXNQQISA-N -1 0 443.481 4.332 40 30 IIEBRM C[C@H](Oc1ccc(Cl)cc1C=Nn1c(=O)c2ccccc2nc1-c1ccccc1)C(=O)[O-] ZINC000409403426 557105040 /nfs/dbraw/zinc/10/50/40/557105040.db2.gz LTPPIDAAYRHFNQ-HNNXBMFYSA-N -1 0 447.878 4.451 40 30 IIEBRM C[C@@H](Oc1ccc(Cl)cc1C=Nn1c(=O)c2ccccc2nc1-c1ccccc1)C(=O)[O-] ZINC000409403427 557105049 /nfs/dbraw/zinc/10/50/49/557105049.db2.gz LTPPIDAAYRHFNQ-OAHLLOKOSA-N -1 0 447.878 4.451 40 30 IIEBRM Cc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000059302521 557822159 /nfs/dbraw/zinc/82/21/59/557822159.db2.gz CEWZLOVLTWUMGI-FSJBWODESA-N -1 0 445.928 4.067 40 30 IIEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3cccc(Br)c3)c(C#N)c2=O)cc1 ZINC000409196588 569287043 /nfs/dbraw/zinc/28/70/43/569287043.db2.gz WMVGKMYKQWDPNY-YFHOEESVSA-N -1 0 436.265 4.044 40 30 IIEBRM CCN(CC)c1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccccc3C)nc2C(=O)[O-])cc1 ZINC000409204164 569287289 /nfs/dbraw/zinc/28/72/89/569287289.db2.gz CIEAQNBBFZIYMA-QINSGFPZSA-N -1 0 428.492 4.127 40 30 IIEBRM CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])cc1 ZINC000016139100 519640968 /nfs/dbraw/zinc/64/09/68/519640968.db2.gz DGERENOKHLMONO-ZVHZXABRSA-N -1 0 448.504 4.475 40 30 IIEBRM COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)cc1Br ZINC000015931985 523424021 /nfs/dbraw/zinc/42/40/21/523424021.db2.gz JIQDXVUZEITYRU-DHDCSXOGSA-N -1 0 433.283 4.048 40 30 IIEBRM COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCC(=O)[O-] ZINC000408535406 555763168 /nfs/dbraw/zinc/76/31/68/555763168.db2.gz YOSWJOASIBTVGI-SXGWCWSVSA-N -1 0 432.885 4.012 40 30 IIEBRM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(Br)cc2Cl)C1=O ZINC000408537140 555768942 /nfs/dbraw/zinc/76/89/42/555768942.db2.gz UQZPPWCMXIHIOI-GFCCVEGCSA-N -1 0 434.677 4.012 40 30 IIEBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Br)cc3Cl)C2=O)c1 ZINC000408537712 555782386 /nfs/dbraw/zinc/78/23/86/555782386.db2.gz WSPPFZZBXCESJD-CYBMUJFWSA-N -1 0 434.677 4.012 40 30 IIEBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccccc2OCC#N)C(=O)[O-])n[nH]1 ZINC000408631563 556003206 /nfs/dbraw/zinc/00/32/06/556003206.db2.gz KIQZVEICVSUQRT-YVLHZVERSA-N -1 0 442.884 4.254 40 30 IIEBRM CC(N=Nc1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl)c1ccc(N2CCOCC2)cc1 ZINC000009469135 556293629 /nfs/dbraw/zinc/29/36/29/556293629.db2.gz KUAZEGSOPNFIJJ-AUEPDCJTSA-N -1 0 443.718 4.413 40 30 IIEBRM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccn2)cc1 ZINC000005920404 556827341 /nfs/dbraw/zinc/82/73/41/556827341.db2.gz ZQJJERPPYVKVTQ-LJQANCHMSA-N -1 0 434.473 4.103 40 30 IIEBRM C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=S)N(c2cc(C)cc(C)c2)C1=O ZINC000408812014 556862766 /nfs/dbraw/zinc/86/27/66/556862766.db2.gz NIFOSIBOZCAHDU-PXLXIMEGSA-N -1 0 440.524 4.300 40 30 IIEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1Cl ZINC000408848123 556869525 /nfs/dbraw/zinc/86/95/25/556869525.db2.gz PUCSZOGPTQRELL-RIYZIHGNSA-N -1 0 435.238 4.364 40 30 IIEBRM Cc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408955366 556899305 /nfs/dbraw/zinc/89/93/05/556899305.db2.gz XZUFKNOFYMZBHP-FSJBWODESA-N -1 0 445.928 4.067 40 30 IIEBRM C=CCN1C(=O)S/C(=C/c2cccc(OC)c2OCc2cccc(C(=O)[O-])c2)C1=O ZINC000409074154 556946922 /nfs/dbraw/zinc/94/69/22/556946922.db2.gz KNDHMSBQOZEQFR-LDADJPATSA-N -1 0 425.462 4.195 40 30 IIEBRM [O-]c1c(I)cc(Br)cc1/C=N\c1ccc2c(c1)OCO2 ZINC000409089537 556951376 /nfs/dbraw/zinc/95/13/76/556951376.db2.gz NZPMQPMQYWPXEM-FMQZQXMHSA-N -1 0 446.038 4.239 40 30 IIEBRM C=CCc1cc(/C=C2\SC(=S)N([N-]C(=O)c3cccs3)C2=O)cc(OC)c1OC ZINC000409341521 557069080 /nfs/dbraw/zinc/06/90/80/557069080.db2.gz BLGBYJKYNITLKC-WJDWOHSUSA-N -1 0 446.575 4.040 40 30 IIEBRM N#CCn1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000059198442 557818555 /nfs/dbraw/zinc/81/85/55/557818555.db2.gz SRDZTJCLDPOBDY-LICLKQGHSA-N -1 0 449.264 4.434 40 30 IIEBRM C#CCn1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 ZINC000001132769 568833262 /nfs/dbraw/zinc/83/32/62/568833262.db2.gz QAIOCBGBNYQIEE-PTNGSMBKSA-N -1 0 438.270 4.248 40 30 IIEBRM N#CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3Cl)C2=O)c2ccccc21 ZINC000108099590 569252349 /nfs/dbraw/zinc/25/23/49/569252349.db2.gz IPTWBDBELKIGJG-OQLLNIDSSA-N -1 0 439.258 4.138 40 30 IIEBRM COc1cc(OC)c(C=C2SC(=N)C(c3nccs3)=C2[O-])cc1Br ZINC000107966577 569262405 /nfs/dbraw/zinc/26/24/05/569262405.db2.gz RWCBWBBBDFUBQR-UDVIPCCRSA-N -1 0 425.329 4.341 40 30 IIEBRM CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Cl)c1OCC(=O)[O-] ZINC000408531277 555731498 /nfs/dbraw/zinc/73/14/98/555731498.db2.gz PEPHYAVKFQPHQV-YBEGLDIGSA-N -1 0 432.885 4.094 40 30 IIEBRM N#Cc1c(SCC(=O)Nc2ccc(Cl)cc2Cl)sc2c1[nH]c(=O)cc2[O-] ZINC000013568731 556697719 /nfs/dbraw/zinc/69/77/19/556697719.db2.gz JQVITNRTEXVLTA-UHFFFAOYSA-N -1 0 426.306 4.204 40 30 IIEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000408807155 556859104 /nfs/dbraw/zinc/85/91/04/556859104.db2.gz OIXWZYWHWALGNF-OVCLIPMQSA-N -1 0 447.274 4.233 40 30 IIEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc1OC ZINC000408813747 556865002 /nfs/dbraw/zinc/86/50/02/556865002.db2.gz UZYRTDVMGXENBT-UKTHLTGXSA-N -1 0 447.274 4.233 40 30 IIEBRM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC ZINC000408992240 556911899 /nfs/dbraw/zinc/91/18/99/556911899.db2.gz SNMRFLVBDVXBKR-ZHZULCJRSA-N -1 0 434.492 4.051 40 30 IIEBRM Cc1c(N=C2S/C(=C\c3cccn3-c3ccc(O)cc3)C(=O)N2C)cccc1C(=O)[O-] ZINC000409019737 556924030 /nfs/dbraw/zinc/92/40/30/556924030.db2.gz XKCFIRAZNLZVLZ-KHSCPFDSSA-N -1 0 433.489 4.423 40 30 IIEBRM O=C([O-])COc1c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Cl ZINC000409036036 556928553 /nfs/dbraw/zinc/92/85/53/556928553.db2.gz KAZYROMLQDDIMC-XQFZAKLLSA-N -1 0 431.091 4.171 40 30 IIEBRM COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1OC(C)C ZINC000409059062 556936351 /nfs/dbraw/zinc/93/63/51/556936351.db2.gz ORLUKMDRCXCGGF-AUEHGNIOSA-N -1 0 426.494 4.414 40 30 IIEBRM CCCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cccc1OC ZINC000409060728 556937521 /nfs/dbraw/zinc/93/75/21/556937521.db2.gz UNDZJAWXPLRCSW-XUHQXNLQSA-N -1 0 426.494 4.416 40 30 IIEBRM O=[N+]([O-])c1cc(Br)c([O-])c(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000409094588 556950042 /nfs/dbraw/zinc/95/00/42/556950042.db2.gz FEZRONSRRCKCML-KPSZGOFPSA-N -1 0 449.139 4.436 40 30 IIEBRM CCc1ccc(/N=C/c2cc(I)c(OCC(=O)[O-])c(OC)c2)cc1 ZINC000409216668 557011663 /nfs/dbraw/zinc/01/16/63/557011663.db2.gz NOWJSRHRHOTJNH-KEBDBYFISA-N -1 0 439.249 4.076 40 30 IIEBRM COc1cccc(/C=C2\SC(=Nc3cccc(C)c3C)NC2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409243238 557033175 /nfs/dbraw/zinc/03/31/75/557033175.db2.gz QXKVVPSAIGRCFE-DZBQEORWSA-N -1 0 426.494 4.056 40 30 IIEBRM COc1cccc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)c1O[C@H](C)C(=O)[O-] ZINC000409251236 557036581 /nfs/dbraw/zinc/03/65/81/557036581.db2.gz UERJHWFPXWWWOK-AXIYWZQUSA-N -1 0 446.912 4.401 40 30 IIEBRM C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=S)N(c2ccc(CC)cc2)C1=O ZINC000409378613 557094034 /nfs/dbraw/zinc/09/40/34/557094034.db2.gz QQQSKMWEXOXDHL-CJLVFECKSA-N -1 0 440.524 4.246 40 30 IIEBRM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000000797776 568880344 /nfs/dbraw/zinc/88/03/44/568880344.db2.gz WZQZUTIOOUQTIM-OAQYLSRUSA-N -1 0 441.439 4.386 40 30 IIEBRM Cc1[n-]n(-c2ccccc2)c(=O)c1Sc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N ZINC000018166659 569225915 /nfs/dbraw/zinc/22/59/15/569225915.db2.gz ZKGUGKVZYQMMRL-OAQYLSRUSA-N -1 0 438.516 4.266 40 30 IIEBRM CCOc1cc(C=NNc2ccc(C(=O)[O-])cc2)ccc1OC(=O)c1ccccc1OC ZINC000010002044 569261586 /nfs/dbraw/zinc/26/15/86/569261586.db2.gz JTRCKIFEYSGTBL-MFKUBSTISA-N -1 0 434.448 4.457 40 30 IIEBRM CCN(CC)c1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)c(OC)c1 ZINC000110732870 569262475 /nfs/dbraw/zinc/26/24/75/569262475.db2.gz ISSNHOYJLPRGBA-PGBYLALNSA-N -1 0 439.537 4.473 40 30 IIEBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4C#N)cc3)C2=O)c1 ZINC000408739356 569286711 /nfs/dbraw/zinc/28/67/11/569286711.db2.gz BFRALFQJBJZFSS-OEAKJJBVSA-N -1 0 437.455 4.112 40 30 IIEBRM Cc1cccc(-n2nc(C(=O)[O-])c(/C=C\c3cccc(Br)c3)c(C#N)c2=O)c1 ZINC000409194928 569287057 /nfs/dbraw/zinc/28/70/57/569287057.db2.gz GAZPVFBQHSUISR-HJWRWDBZSA-N -1 0 436.265 4.044 40 30 IIEBRM Cc1ccccc1-n1nc(C(=O)[O-])c(/C=C\c2ccc(Br)cc2)c(C#N)c1=O ZINC000409194739 569287173 /nfs/dbraw/zinc/28/71/73/569287173.db2.gz LTWJGXWREBXAOK-FLIBITNWSA-N -1 0 436.265 4.044 40 30 IIEBRM Cc1c(Cl)cccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(-c3ccccc3C#N)o2)C1=O ZINC000409235500 569287321 /nfs/dbraw/zinc/28/73/21/569287321.db2.gz BSKQSQUHGQCAQC-GZTJUZNOSA-N -1 0 431.835 4.447 40 30 IIEBRM O=C([O-])c1nc(Cl)c(Cl)c(N=NCc2ccc(N3CCOCC3)s2)c1Cl ZINC000009465014 569296654 /nfs/dbraw/zinc/29/66/54/569296654.db2.gz BDRKMJKPMYMANI-FBCYGCLPSA-N -1 0 435.720 4.084 40 30 IIEBRM C/C(=N\NC(=S)Nc1ccccc1)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000100643609 518464063 /nfs/dbraw/zinc/46/40/63/518464063.db2.gz GOZVKRUMHVOYPL-WGOQTCKBSA-N -1 0 428.517 4.407 40 30 IIEBRM C=CCOc1ccccc1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)[O-])C1=O ZINC000012275223 519066292 /nfs/dbraw/zinc/06/62/92/519066292.db2.gz QCWXYSQPGXEEDE-FJSNCCPHSA-N -1 0 425.531 4.149 40 30 IIEBRM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1N=NCc1ccc(O)cc1 ZINC000012652726 527340368 /nfs/dbraw/zinc/34/03/68/527340368.db2.gz OVEBLXRVLJPOSH-CIAFOILYSA-N -1 0 446.872 4.201 40 30 IIEBRM CSc1cc(Cl)c(C)cc1S(=O)([O-])=NC(=O)NNc1ccc(F)c(Cl)c1 ZINC000001857848 555720840 /nfs/dbraw/zinc/72/08/40/555720840.db2.gz UDAORYZVAIOEBK-UHFFFAOYSA-N -1 0 438.333 4.382 40 30 IIEBRM C#CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000408819016 556864828 /nfs/dbraw/zinc/86/48/28/556864828.db2.gz ZMYNMFWXZXIZLR-NTEUORMPSA-N -1 0 449.677 4.325 40 30 IIEBRM Cc1cc(I)ccc1/N=C\c1ccc(OCC(=O)[O-])c(Cl)c1 ZINC000408858336 556871454 /nfs/dbraw/zinc/87/14/54/556871454.db2.gz YHWRTRDAHWIUTM-UWVJOHFNSA-N -1 0 429.641 4.467 40 30 IIEBRM CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc1[N+](=O)[O-] ZINC000409058147 556935190 /nfs/dbraw/zinc/93/51/90/556935190.db2.gz IOLONQYGIQAGDU-WBCKRXDOSA-N -1 0 441.465 4.316 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc(OCC)c1O ZINC000409072140 556945981 /nfs/dbraw/zinc/94/59/81/556945981.db2.gz IRCHTBPJUBOIAJ-LFIBNONCSA-N -1 0 440.883 4.148 40 30 IIEBRM O=[N+]([O-])c1cccc(/N=C\c2cc(Br)cc(I)c2[O-])c1 ZINC000409106630 556958900 /nfs/dbraw/zinc/95/89/00/556958900.db2.gz OKZVSIVMYIPLKX-APSNUPSMSA-N -1 0 447.026 4.418 40 30 IIEBRM C=CCN1C(=O)[N-]C(=O)/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O ZINC000409209009 556998085 /nfs/dbraw/zinc/99/80/85/556998085.db2.gz FASNPQDAFKSWGB-HZHRSRAPSA-N -1 0 435.483 4.491 40 30 IIEBRM CC(C)/N=C1\S/C(=C/c2cc(Br)ccc2OCC(=O)[O-])C(=O)N1C(C)C ZINC000409200607 556999939 /nfs/dbraw/zinc/99/99/39/556999939.db2.gz IWRLVYBAKUIKCX-JUDSMDKYSA-N -1 0 441.347 4.002 40 30 IIEBRM COc1cccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c1O[C@H](C)C(=O)[O-] ZINC000409220550 557016164 /nfs/dbraw/zinc/01/61/64/557016164.db2.gz BJEDKVOENHIILX-FFCYNSPCSA-N -1 0 432.885 4.092 40 30 IIEBRM COc1cccc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409233866 557025227 /nfs/dbraw/zinc/02/52/27/557025227.db2.gz UGUUERLXZZZZGR-NJPLLEPOSA-N -1 0 446.912 4.401 40 30 IIEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1[O-] ZINC000409324835 557066987 /nfs/dbraw/zinc/06/69/87/557066987.db2.gz VUMWVQOJXZFALH-NSHDSACASA-N -1 0 445.273 4.169 40 30 IIEBRM COC(=O)[C@@]12C([O-])=C(C)C(=O)[C@@]1(C)C(C)=C[C@H]1[C@@]2(C)CC[C@@H]2C(C)(C)[C@@H]3CC[C@@]21C(=O)O3 ZINC000118917155 557492974 /nfs/dbraw/zinc/49/29/74/557492974.db2.gz LISLGICORSJAKO-UPRFKOSRSA-N -1 0 442.552 4.291 40 30 biogenic,in-vitro IIEBRM COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)c1[N+](=O)[O-] ZINC000033492965 557808812 /nfs/dbraw/zinc/80/88/12/557808812.db2.gz NWUGSCICHDDBDI-FNORWQNLSA-N -1 0 436.380 4.361 40 30 IIEBRM C#CCOc1c(CC=C)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000059135599 557815367 /nfs/dbraw/zinc/81/53/67/557815367.db2.gz WIZSWAGOXXJDIP-CPNJWEJPSA-N -1 0 434.423 4.082 40 30 IIEBRM COC(=O)[C@]12C([O-])=C(C)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@]2(C)CC[C@H]2C(C)(C)[C@H]3CC[C@@]12C(=O)O3 ZINC000253500779 560038966 /nfs/dbraw/zinc/03/89/66/560038966.db2.gz LISLGICORSJAKO-IFAWGJLXSA-N -1 0 442.552 4.291 40 30 biogenic,in-vitro IIEBRM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C(=O)[O-])cc3)[C@H]2c2cccc(O)c2)cc1 ZINC000261362911 568733104 /nfs/dbraw/zinc/73/31/04/568733104.db2.gz FJJYLPFRXKDBIG-NRFANRHFSA-N -1 0 429.428 4.182 40 30 IIEBRM COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000033596112 569261743 /nfs/dbraw/zinc/26/17/43/569261743.db2.gz CSYDQWAKAVJGPK-MWYAZZEHSA-N -1 0 435.358 4.425 40 30 IIEBRM COc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc(C(=O)[O-])c2)N(C)C1=O ZINC000059600002 523488641 /nfs/dbraw/zinc/48/86/41/523488641.db2.gz AORDREBCUWZWIO-JSDDMWTDSA-N -1 0 447.310 4.390 40 30 IIEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Br)c(Cl)c3)C2=O)cc1 ZINC000408530633 555725388 /nfs/dbraw/zinc/72/53/88/555725388.db2.gz FKMRMTQUQCPGTI-ZDUSSCGKSA-N -1 0 434.677 4.012 40 30 IIEBRM CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCC(=O)[O-] ZINC000408532631 555744114 /nfs/dbraw/zinc/74/41/14/555744114.db2.gz OILWOSPMPNPPFM-YVLHZVERSA-N -1 0 446.912 4.402 40 30 IIEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Br)cc3Cl)C2=O)cc1 ZINC000408537681 555781671 /nfs/dbraw/zinc/78/16/71/555781671.db2.gz WQIOCRNOBWYLOL-CYBMUJFWSA-N -1 0 434.677 4.012 40 30 IIEBRM Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000035253021 556044748 /nfs/dbraw/zinc/04/47/48/556044748.db2.gz UFAVDUURDRFJAN-AUEPDCJTSA-N -1 0 439.497 4.482 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCC ZINC000408788403 556856678 /nfs/dbraw/zinc/85/66/78/556856678.db2.gz CTOYLUDVTBLZHK-LDADJPATSA-N -1 0 440.883 4.142 40 30 IIEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OCC ZINC000408798348 556857493 /nfs/dbraw/zinc/85/74/93/556857493.db2.gz HVZBJPZJQQPHMC-GZTJUZNOSA-N -1 0 440.883 4.278 40 30 IIEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc1OC ZINC000408819102 556864821 /nfs/dbraw/zinc/86/48/21/556864821.db2.gz WRWWKRVCISJLMQ-MHWRWJLKSA-N -1 0 440.883 4.197 40 30 IIEBRM CCc1ccccc1/N=C1\S/C(=C/c2cc(OC)c([O-])c([N+](=O)[O-])c2)C(=O)N1CC ZINC000408912545 556886548 /nfs/dbraw/zinc/88/65/48/556886548.db2.gz NQVMXIYKFHRFLP-WBCKRXDOSA-N -1 0 427.482 4.495 40 30 IIEBRM CCN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])c(OC)c2)S/C1=N\c1ccc(C)cc1 ZINC000408910334 556887701 /nfs/dbraw/zinc/88/77/01/556887701.db2.gz KBJIMXQZAXJPFU-FFXWWKDOSA-N -1 0 426.494 4.091 40 30 IIEBRM O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cc([N+](=O)[O-])cc(Br)c1[O-] ZINC000408966682 556901175 /nfs/dbraw/zinc/90/11/75/556901175.db2.gz PVHSBJZMXJWODT-AWNIVKPZSA-N -1 0 438.234 4.094 40 30 IIEBRM C=CCc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc(OCC)c1O ZINC000409058369 556935423 /nfs/dbraw/zinc/93/54/23/556935423.db2.gz XJANKOBOMFUEKS-CDYFAGBUSA-N -1 0 438.505 4.451 40 30 IIEBRM CN1C(=O)/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000409061033 556938804 /nfs/dbraw/zinc/93/88/04/556938804.db2.gz ZMUDCEPLWBLJGV-NMSSZPRHSA-N -1 0 448.460 4.318 40 30 IIEBRM COc1ccc(/N=C/c2cc(Br)cc(Br)c2OCC(=O)[O-])cc1 ZINC000409208687 556997730 /nfs/dbraw/zinc/99/77/30/556997730.db2.gz DWBBNJYEDBPHPD-UFWORHAWSA-N -1 0 443.091 4.434 40 30 IIEBRM COc1cc(/C=N/c2cccc(C)c2C)cc(I)c1OCC(=O)[O-] ZINC000409208639 556997762 /nfs/dbraw/zinc/99/77/62/556997762.db2.gz DCUZMYDVKUUOCD-AWQFTUOYSA-N -1 0 439.249 4.131 40 30 IIEBRM CC(C)/N=C1\S/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])C(=O)N1C(C)C ZINC000409211392 557005896 /nfs/dbraw/zinc/00/58/96/557005896.db2.gz IYCHMJFHVZTUCY-JTGLAQNZSA-N -1 0 428.308 4.152 40 30 IIEBRM CCOc1cc([N+](=O)[O-])cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)c1[O-] ZINC000409232094 557023492 /nfs/dbraw/zinc/02/34/92/557023492.db2.gz NAQMSSOEGTYYIY-FYQLEFRXSA-N -1 0 443.481 4.332 40 30 IIEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000409318976 557061355 /nfs/dbraw/zinc/06/13/55/557061355.db2.gz ZDGHEKGCHQWVAC-NSHDSACASA-N -1 0 445.273 4.169 40 30 IIEBRM C=CCc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(OC)c1OCc1ccccc1 ZINC000409332597 557065835 /nfs/dbraw/zinc/06/58/35/557065835.db2.gz KYCPAEJXHZBKTQ-ZHACJKMWSA-N -1 0 435.436 4.283 40 30 IIEBRM C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1OCC ZINC000016688407 568830009 /nfs/dbraw/zinc/83/00/09/568830009.db2.gz ZDBLMGAQGPPHQU-UVTDQMKNSA-N -1 0 444.846 4.109 40 30 IIEBRM C/N=C1\S/C(=C\c2cc(C)n(-c3sc4c(c3C(=O)[O-])CCCC4)c2C)C(=O)N1C ZINC000034846664 569262024 /nfs/dbraw/zinc/26/20/24/569262024.db2.gz UVNTUJKABFHLAB-RVNLWLJESA-N -1 0 429.567 4.265 40 30 IIEBRM C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc1OCC ZINC000035179261 518322319 /nfs/dbraw/zinc/32/23/19/518322319.db2.gz LBQFXFJLAXNXNX-BOPFTXTBSA-N -1 0 438.867 4.255 40 30 IIEBRM CCN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1cccc(Cl)c1 ZINC000013423932 521521444 /nfs/dbraw/zinc/52/14/44/521521444.db2.gz BYIHOISWJRMVMW-YZNZPZSRSA-N -1 0 431.901 4.018 40 30 IIEBRM CCN1C(=O)C[C@H](C(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1cccc(Cl)c1 ZINC000013423933 521523348 /nfs/dbraw/zinc/52/33/48/521523348.db2.gz BYIHOISWJRMVMW-LTRAUPRXSA-N -1 0 431.901 4.018 40 30 IIEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccccc1C(F)(F)F ZINC000408536571 555772937 /nfs/dbraw/zinc/77/29/37/555772937.db2.gz SDGRLHWDUPWXIL-GFCCVEGCSA-N -1 0 443.303 4.326 40 30 IIEBRM COc1cc(O)c(/C=N/c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c(OC)c1 ZINC000016920313 556649087 /nfs/dbraw/zinc/64/90/87/556649087.db2.gz SHRJVGQBKGCULK-OEAKJJBVSA-N -1 0 426.494 4.269 40 30 IIEBRM O=C1C(=O)N(c2cccnc2)[C@@H](c2ccc3c(c2)OCO3)C1=C([O-])c1ccc(Cl)cc1 ZINC000006445245 556833482 /nfs/dbraw/zinc/83/34/82/556833482.db2.gz ATKXTNVGCZPMAO-FQEVSTJZSA-N -1 0 434.835 4.247 40 30 IIEBRM CC/N=C1/S/C(=C/c2cccc(OC)c2OCc2cccc(C(=O)[O-])c2)C(=O)N1CC ZINC000408931360 556894866 /nfs/dbraw/zinc/89/48/66/556894866.db2.gz KNPOWNQNKZSYLI-HOOOWYMWSA-N -1 0 440.521 4.285 40 30 IIEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OCC ZINC000408983298 556908289 /nfs/dbraw/zinc/90/82/89/556908289.db2.gz LGGFSGGUEWOGPI-BOPFTXTBSA-N -1 0 440.883 4.278 40 30 IIEBRM C=CCc1cc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(OCC)c1O ZINC000409066163 556941636 /nfs/dbraw/zinc/94/16/36/556941636.db2.gz HJHAGWQJURCHAV-CUFOLSQRSA-N -1 0 438.505 4.451 40 30 IIEBRM O=[N+]([O-])c1cc(Br)cc(/C=N\c2cccc(I)c2)c1[O-] ZINC000409100389 556955264 /nfs/dbraw/zinc/95/52/64/556955264.db2.gz VPKHBEHEOONJNC-APSNUPSMSA-N -1 0 447.026 4.418 40 30 IIEBRM COc1cccc(/C=N\NC(=S)Nc2ccccc2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409184766 556990881 /nfs/dbraw/zinc/99/08/81/556990881.db2.gz NBJWTUWOUVHMLP-OYKKKHCWSA-N -1 0 435.505 4.293 40 30 IIEBRM CCOc1cccc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)c1OCC(=O)[O-] ZINC000409202357 557001263 /nfs/dbraw/zinc/00/12/63/557001263.db2.gz QAKIMHHZQURLTR-WOJGMQOQSA-N -1 0 426.494 4.057 40 30 IIEBRM COc1cccc(/C=N\c2ccc(I)c(C)c2)c1O[C@@H](C)C(=O)[O-] ZINC000409229337 557015721 /nfs/dbraw/zinc/01/57/21/557015721.db2.gz NNBAMTPQLWPZFZ-XGTDKWECSA-N -1 0 439.249 4.211 40 30 IIEBRM C#CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 ZINC000409246149 557028026 /nfs/dbraw/zinc/02/80/26/557028026.db2.gz FSKFCJCYCFPIIK-WOJGMQOQSA-N -1 0 433.920 4.068 40 30 IIEBRM COc1cccc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409251239 557036624 /nfs/dbraw/zinc/03/66/24/557036624.db2.gz UERJHWFPXWWWOK-CHROMADKSA-N -1 0 446.912 4.401 40 30 IIEBRM O=C([O-])COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c1 ZINC000409295642 557052843 /nfs/dbraw/zinc/05/28/43/557052843.db2.gz FVNSYGGQPSSNNI-UHFFFAOYSA-N -1 0 439.427 4.155 40 30 IIEBRM C[C@H]1CCCCN1S(=O)([O-])=C1C=CC(=Nc2ccc(-c3ccc(F)cc3)nn2)C=C1 ZINC000409416007 557110695 /nfs/dbraw/zinc/11/06/95/557110695.db2.gz FGOPGNBTYTVBGK-INIZCTEOSA-N -1 0 426.517 4.200 40 30 IIEBRM CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OCC ZINC000109456517 557178149 /nfs/dbraw/zinc/17/81/49/557178149.db2.gz LUNYVDNZRARAAE-FFXWWKDOSA-N -1 0 426.494 4.416 40 30 IIEBRM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1nccs1 ZINC000100149862 557243588 /nfs/dbraw/zinc/24/35/88/557243588.db2.gz HPMPCQIJDCRMDH-MOSHPQCFSA-N -1 0 447.343 4.220 40 30 IIEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)ccc1O ZINC000059198347 557818519 /nfs/dbraw/zinc/81/85/19/557818519.db2.gz OZANIJCAIKKKFK-MHWRWJLKSA-N -1 0 427.254 4.390 40 30 IIEBRM C=CCc1cc(/C=C2\S/C(=N/c3cccc(C)c3)NC2=O)cc(OC)c1OCC(=O)[O-] ZINC000059248414 557818979 /nfs/dbraw/zinc/81/89/79/557818979.db2.gz UQEGLPULKARKDV-UNOMPAQXSA-N -1 0 438.505 4.087 40 30 IIEBRM COCCN1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)[O-])cc2)SC1=Nc1ccccc1 ZINC000254559380 569209241 /nfs/dbraw/zinc/20/92/41/569209241.db2.gz WIUKQTOSPQMFDC-SNSRFIGSSA-N -1 0 447.516 4.426 40 30 IIEBRM Cc1cc(CN=Nc2ncccc2[N+](=O)[O-])c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000107755780 569262401 /nfs/dbraw/zinc/26/24/01/569262401.db2.gz RVMRNDXELSKEBP-FOKLQQMPSA-N -1 0 439.497 4.482 40 30 IIEBRM CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)CCC(=O)[O-])C[C@]12C ZINC000031394506 518219914 /nfs/dbraw/zinc/21/99/14/518219914.db2.gz JBBNFGYRYNBDIH-GSYFYMCZSA-N -1 0 430.541 4.110 40 30 IIEBRM C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)C1=O ZINC000015012947 518264367 /nfs/dbraw/zinc/26/43/67/518264367.db2.gz BUDPZRJBBCFQEC-MOSHPQCFSA-N -1 0 437.473 4.032 40 30 IIEBRM O=[N+]([O-])c1cc(Br)cc(/C=N\c2ccc(I)cc2)c1[O-] ZINC000083328291 527328278 /nfs/dbraw/zinc/32/82/78/527328278.db2.gz QZTNOXPXHDIMCL-APSNUPSMSA-N -1 0 447.026 4.418 40 30 IIEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1sccc1C ZINC000009613505 555601617 /nfs/dbraw/zinc/60/16/17/555601617.db2.gz HJTHQVNKAMGJFZ-UDWIEESQSA-N -1 0 446.510 4.220 40 30 IIEBRM C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=O)N(C4CCCC4)C3=O)c2C)cc1 ZINC000408692563 556095810 /nfs/dbraw/zinc/09/58/10/556095810.db2.gz PKFUCVVPVVDAGY-PXLXIMEGSA-N -1 0 433.508 4.063 40 30 IIEBRM Cc1ccc(C)n1-c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408756772 556236418 /nfs/dbraw/zinc/23/64/18/556236418.db2.gz TXEJUOVRMJEEFN-PFRKPPGBSA-N -1 0 430.533 4.169 40 30 IIEBRM NC(=S)Nc1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])cc1 ZINC000016428538 556607114 /nfs/dbraw/zinc/60/71/14/556607114.db2.gz MVWKKNLRCMVUES-CNHKJKLMSA-N -1 0 429.137 4.323 40 30 IIEBRM N#Cc1c(SCC(=O)Nc2cc(Cl)ccc2Cl)sc2c1[nH]c(=O)cc2[O-] ZINC000013568712 556697711 /nfs/dbraw/zinc/69/77/11/556697711.db2.gz LLNIPXWRKMUXBC-UHFFFAOYSA-N -1 0 426.306 4.204 40 30 IIEBRM C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000408816130 556863684 /nfs/dbraw/zinc/86/36/84/556863684.db2.gz IWLVMWCYBFDAKC-PDGQHHTCSA-N -1 0 425.462 4.128 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCC ZINC000408854926 556871913 /nfs/dbraw/zinc/87/19/13/556871913.db2.gz BHAVBUUJEITDIO-KGENOOAVSA-N -1 0 448.519 4.496 40 30 IIEBRM CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc([O-])c(Cl)c2)C1=O ZINC000409008506 556919083 /nfs/dbraw/zinc/91/90/83/556919083.db2.gz ZLTLGYPLPNULFP-BOPFTXTBSA-N -1 0 443.908 4.216 40 30 IIEBRM C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000409049572 556932395 /nfs/dbraw/zinc/93/23/95/556932395.db2.gz WQTFQSXEHNGYQW-OQLLNIDSSA-N -1 0 449.677 4.325 40 30 IIEBRM CCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OC ZINC000409060403 556937333 /nfs/dbraw/zinc/93/73/33/556937333.db2.gz ROCCTEXPMLBGOT-FFXWWKDOSA-N -1 0 426.494 4.416 40 30 IIEBRM CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)ccc1OC ZINC000409060616 556937530 /nfs/dbraw/zinc/93/75/30/556937530.db2.gz VJQQYUKBFXTBKH-NMSSZPRHSA-N -1 0 426.494 4.416 40 30 IIEBRM CCN1C(=O)/C(=C\c2ccc(O)c(Br)c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000409062267 556939906 /nfs/dbraw/zinc/93/99/06/556939906.db2.gz QYEQVSVMMUSALZ-RMMZIZBISA-N -1 0 447.310 4.477 40 30 IIEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N\c2cccc(I)c2)c1 ZINC000409065761 556941562 /nfs/dbraw/zinc/94/15/62/556941562.db2.gz NAUKSRFBBUHLGR-APSNUPSMSA-N -1 0 447.026 4.418 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3Cl)C2=O)cc(OCC)c1O ZINC000409229101 557015631 /nfs/dbraw/zinc/01/56/31/557015631.db2.gz JUPRUCYWXHQPPX-RVDMUPIBSA-N -1 0 442.924 4.004 40 30 IIEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c([O-])c(Cl)c1 ZINC000409277014 557041353 /nfs/dbraw/zinc/04/13/53/557041353.db2.gz AKNJONYIYBHGQD-UHFFFAOYSA-N -1 0 427.085 4.362 40 30 IIEBRM C[C@@H]1CCCCN1S(=O)([O-])=C1C=CC(=Nc2ccc(-c3ccc(F)cc3)nn2)C=C1 ZINC000409416008 557110688 /nfs/dbraw/zinc/11/06/88/557110688.db2.gz FGOPGNBTYTVBGK-MRXNPFEDSA-N -1 0 426.517 4.200 40 30 IIEBRM C=CCSc1nnc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)s1 ZINC000223144157 557160214 /nfs/dbraw/zinc/16/02/14/557160214.db2.gz PWXFTMSSKGBJBB-UHFFFAOYSA-N -1 0 446.579 4.178 40 30 IIEBRM O=C([O-])COc1c(Cl)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Cl ZINC000000794906 557203294 /nfs/dbraw/zinc/20/32/94/557203294.db2.gz VXFOIGVOGFVPRR-UHFFFAOYSA-N -1 0 436.291 4.158 40 30 IIEBRM Cc1ccccc1/N=C1/NC(=O)/C(=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])S1 ZINC000059459377 557821160 /nfs/dbraw/zinc/82/11/60/557821160.db2.gz CGEBZPRPSPMIQJ-AUWJEWJLSA-N -1 0 434.271 4.263 40 30 IIEBRM O=C1/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC(=Nc2ccccc2)N1C[C@@H]1CCCO1 ZINC000254647509 569209380 /nfs/dbraw/zinc/20/93/80/569209380.db2.gz ZUVOTKSZXLTFMO-OZVWTPNBSA-N -1 0 425.466 4.083 40 30 IIEBRM Cc1[n-]n(-c2ccccc2)c(=O)c1Sc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N ZINC000109790694 569253606 /nfs/dbraw/zinc/25/36/06/569253606.db2.gz ZKGUGKVZYQMMRL-NRFANRHFSA-N -1 0 438.516 4.266 40 30 IIEBRM COc1cc(/C=N/c2cccc(Cl)c2)cc(I)c1OCC(=O)[O-] ZINC000137661723 569262678 /nfs/dbraw/zinc/26/26/78/569262678.db2.gz AHSGSMMLHQYRNF-UFWORHAWSA-N -1 0 445.640 4.167 40 30 IIEBRM COc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc(Br)c1OC ZINC000033397609 569261766 /nfs/dbraw/zinc/26/17/66/569261766.db2.gz MJINJVXJPZXUFC-KPANDAATSA-N -1 0 425.329 4.341 40 30 IIEBRM Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)[N-]C2=S)c(C)c1 ZINC000409130552 569286939 /nfs/dbraw/zinc/28/69/39/569286939.db2.gz INRIJPPOXLFHML-XDHOZWIPSA-N -1 0 427.485 4.266 40 30 IIEBRM CCOc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(C(C)C)cc3)c(C#N)c2=O)cc1 ZINC000409198135 569287218 /nfs/dbraw/zinc/28/72/18/569287218.db2.gz XXZGBSDCRYLYSF-AUWJEWJLSA-N -1 0 429.476 4.495 40 30 IIEBRM CCOc1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(C)c(Cl)c3)nc2C(=O)[O-])cc1 ZINC000409197164 569287227 /nfs/dbraw/zinc/28/72/27/569287227.db2.gz XLYYTXLGHIAZNM-XFFZJAGNSA-N -1 0 435.867 4.333 40 30 IIEBRM N#Cc1cc(Br)cc(Br)c1NC(=O)Nc1ccccc1C(=O)[O-] ZINC000003851513 569456658 /nfs/dbraw/zinc/45/66/58/569456658.db2.gz NHFSDWQKEAQMPI-UHFFFAOYSA-N -1 0 439.063 4.425 40 30 IIEBRM CCCCCCCCCCCCN(CCOCCOCCO)C(=O)CCCC(=O)[O-] ZINC000100924198 520008071 /nfs/dbraw/zinc/00/80/71/520008071.db2.gz IDLIVKAZBWZIBK-UHFFFAOYSA-N -1 0 431.614 4.016 40 30 IIEBRM CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OCC ZINC000035669368 520850550 /nfs/dbraw/zinc/85/05/50/520850550.db2.gz NIKMQCBOKIFSMO-ZQRXGZGKSA-N -1 0 426.494 4.416 40 30 IIEBRM CSc1nnc(C)n1[N-]C(=S)NC(=O)c1sc2cc(Cl)ccc2c1Cl ZINC000034838763 555510735 /nfs/dbraw/zinc/51/07/35/555510735.db2.gz ZIHQGZMMUQNCSM-UHFFFAOYSA-N -1 0 432.383 4.309 40 30 IIEBRM N#Cc1c2ccccc2sc1NC=C1C(=O)[N-]C(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408740491 556212546 /nfs/dbraw/zinc/21/25/46/556212546.db2.gz GLDMYUMNFNKEPP-MQEPLNOPSA-N -1 0 438.921 4.193 40 30 IIEBRM Cc1ccc(N2C(=O)C(=CNN(c3ccccc3)c3ccccc3)C(=O)[N-]C2=S)cc1 ZINC000408759512 556686738 /nfs/dbraw/zinc/68/67/38/556686738.db2.gz GINGRMROZGHZHA-FFAHCDIZSA-N -1 0 428.517 4.183 40 30 IIEBRM COc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc(Br)c1OC ZINC000136195650 556722369 /nfs/dbraw/zinc/72/23/69/556722369.db2.gz MJINJVXJPZXUFC-HWWZCSJCSA-N -1 0 425.329 4.341 40 30 IIEBRM COc1cc(/C=N\c2ccccc2Cl)cc(I)c1OCC(=O)[O-] ZINC000408904617 556883819 /nfs/dbraw/zinc/88/38/19/556883819.db2.gz MGFTZHMGYYHVLL-UWVJOHFNSA-N -1 0 445.640 4.167 40 30 IIEBRM CCN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])c(OC)c2)S/C1=N\c1c(C)cccc1C ZINC000408913371 556889143 /nfs/dbraw/zinc/88/91/43/556889143.db2.gz TVGNQXALXWDKNS-CDYFAGBUSA-N -1 0 440.521 4.399 40 30 IIEBRM COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1 ZINC000408950945 556897799 /nfs/dbraw/zinc/89/77/99/556897799.db2.gz GXPFGZYZJDWXLD-KWKLDLJFSA-N -1 0 433.489 4.418 40 30 IIEBRM C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Cl)c2)C1=O ZINC000409044515 556929988 /nfs/dbraw/zinc/92/99/88/556929988.db2.gz VPXXDSRBGUQEAX-OVCLIPMQSA-N -1 0 449.677 4.325 40 30 IIEBRM CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc([O-])c(Cl)c2)C1=O ZINC000409053036 556931306 /nfs/dbraw/zinc/93/13/06/556931306.db2.gz WLIBYYDAHLFKSO-BOPFTXTBSA-N -1 0 443.908 4.216 40 30 IIEBRM C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O ZINC000409048033 556931779 /nfs/dbraw/zinc/93/17/79/556931779.db2.gz QMLLBRFGBJGYJK-OQLLNIDSSA-N -1 0 435.238 4.364 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OC)c1OC ZINC000409064824 556941113 /nfs/dbraw/zinc/94/11/13/556941113.db2.gz GPFPIUDTRCHTAV-LICLKQGHSA-N -1 0 440.883 4.061 40 30 IIEBRM C=CCN1C(=O)N/C(=C/c2c(OCc3ccc(C(=O)[O-])cc3)ccc3ccccc32)C1=O ZINC000409129671 556966979 /nfs/dbraw/zinc/96/69/79/556966979.db2.gz RXCGJEPMKWCVMX-KGENOOAVSA-N -1 0 428.444 4.196 40 30 IIEBRM CC(C)/N=C1\S/C(=C/c2cc(Br)c([O-])c([N+](=O)[O-])c2)C(=O)N1C(C)C ZINC000409200315 556999560 /nfs/dbraw/zinc/99/95/60/556999560.db2.gz HRTVGILAKNZJDQ-ITOWYHNOSA-N -1 0 428.308 4.152 40 30 IIEBRM CCc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3O[C@@H](C)C(=O)[O-])S2)cc1 ZINC000409221593 557017095 /nfs/dbraw/zinc/01/70/95/557017095.db2.gz SNSXJJDIBFZMPK-CYUIRQCWSA-N -1 0 426.494 4.001 40 30 IIEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000409318974 557061397 /nfs/dbraw/zinc/06/13/97/557061397.db2.gz ZDGHEKGCHQWVAC-LLVKDONJSA-N -1 0 445.273 4.169 40 30 IIEBRM C[C@H](Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc1Cl)C(=O)[O-] ZINC000409400734 557101672 /nfs/dbraw/zinc/10/16/72/557101672.db2.gz ARAZRRSKYCBMBX-HNNXBMFYSA-N -1 0 447.878 4.451 40 30 IIEBRM COc1cc(O)c(/C=N\c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c(OC)c1 ZINC000102855448 557309161 /nfs/dbraw/zinc/30/91/61/557309161.db2.gz SHRJVGQBKGCULK-UCQKPKSFSA-N -1 0 426.494 4.269 40 30 IIEBRM Cc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(C(=O)[O-])cc3)C(=O)c3ccccc32)cc1 ZINC000102629400 557360343 /nfs/dbraw/zinc/36/03/43/557360343.db2.gz VWJFHYFKQHIKJV-QLYXXIJNSA-N -1 0 446.484 4.064 40 30 IIEBRM COCCN1C(=O)/C(=C/c2cccn2-c2cccc(C(=O)[O-])c2)SC1=Nc1ccccc1 ZINC000254697076 569209386 /nfs/dbraw/zinc/20/93/86/569209386.db2.gz JZLAAKPHSHYBCG-SNSRFIGSSA-N -1 0 447.516 4.426 40 30 IIEBRM CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(O)c1OCC(=O)[O-] ZINC000227149577 520269011 /nfs/dbraw/zinc/26/90/11/520269011.db2.gz BYUMITQTCCSWOE-UHFFFAOYSA-N -1 0 440.492 4.256 40 30 IIEBRM C#CCOc1ccc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc1OC ZINC000408633566 556008515 /nfs/dbraw/zinc/00/85/15/556008515.db2.gz KPAJDMCPAFDSNR-PDGQHHTCSA-N -1 0 441.896 4.364 40 30 IIEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc(Cl)c1Cl ZINC000408741199 556213676 /nfs/dbraw/zinc/21/36/76/556213676.db2.gz KNTGWGUMVVAYEK-SJGMLKTKSA-N -1 0 426.712 4.413 40 30 IIEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Cl)c(Cl)c1 ZINC000408742306 556215590 /nfs/dbraw/zinc/21/55/90/556215590.db2.gz QNZRFWRRDCRDAY-CGYLCNSDSA-N -1 0 426.712 4.413 40 30 IIEBRM CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035657217 556227143 /nfs/dbraw/zinc/22/71/43/556227143.db2.gz HLPAPLLYVIXROY-ZDQJFFFYSA-N -1 0 442.493 4.035 40 30 IIEBRM [O-]c1c(Br)cc(CN=Nc2nncc(-c3ccccc3)n2)cc1Br ZINC000015015502 556484882 /nfs/dbraw/zinc/48/48/82/556484882.db2.gz KKBUCHHRPKLRDT-UFWORHAWSA-N -1 0 449.106 4.215 40 30 IIEBRM N#Cc1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)sc2c1[nH]c(=O)cc2[O-] ZINC000013568722 556697695 /nfs/dbraw/zinc/69/76/95/556697695.db2.gz HHYLDFFRAVEVRD-UHFFFAOYSA-N -1 0 426.306 4.204 40 30 IIEBRM CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)[O-])cc2)C2=C1CC(C)(C)CC2=O ZINC000004665325 556824332 /nfs/dbraw/zinc/82/43/32/556824332.db2.gz TWFPZRBNRMAIMX-UHFFFAOYSA-N -1 0 437.536 4.465 40 30 IIEBRM O=C1C(=O)N(c2cccnc2)[C@H](c2ccc3c(c2)OCO3)C1=C([O-])c1ccc(Cl)cc1 ZINC000006445221 556833392 /nfs/dbraw/zinc/83/33/92/556833392.db2.gz ATKXTNVGCZPMAO-HXUWFJFHSA-N -1 0 434.835 4.247 40 30 IIEBRM C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408797141 556857280 /nfs/dbraw/zinc/85/72/80/556857280.db2.gz GHSVDZNZSPUQGE-XSFVSMFZSA-N -1 0 430.847 4.172 40 30 IIEBRM Cc1cc(Br)ccc1N=C1NC(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)S1 ZINC000408904333 556883795 /nfs/dbraw/zinc/88/37/95/556883795.db2.gz HZKVHILJYMHGBV-NVNXTCNLSA-N -1 0 434.271 4.263 40 30 IIEBRM COc1ccc(-n2cccc2/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000408953401 556897986 /nfs/dbraw/zinc/89/79/86/556897986.db2.gz PHNIIUBYFYNNOH-KWKLDLJFSA-N -1 0 433.489 4.418 40 30 IIEBRM O=C([O-])COc1ccc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 ZINC000408981666 556907964 /nfs/dbraw/zinc/90/79/64/556907964.db2.gz INBQBKDETSHVJM-BRJLIKDPSA-N -1 0 438.505 4.364 40 30 IIEBRM C=CCOc1c(CC=C)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc1OC ZINC000408991261 556911670 /nfs/dbraw/zinc/91/16/70/556911670.db2.gz PZGRSICBQWKSDG-QNGOZBTKSA-N -1 0 446.503 4.217 40 30 IIEBRM COc1cc(/C=N\c2ccc(I)c(C)c2)ccc1O[C@H](C)C(=O)[O-] ZINC000409010713 556917901 /nfs/dbraw/zinc/91/79/01/556917901.db2.gz DEHPLMILXBQOGB-SVKBEJCWSA-N -1 0 439.249 4.211 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OCC ZINC000409068439 556942883 /nfs/dbraw/zinc/94/28/83/556942883.db2.gz SQJYPQPAFRQPQG-WOJGMQOQSA-N -1 0 440.883 4.142 40 30 IIEBRM COc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1Cl ZINC000409071144 556945407 /nfs/dbraw/zinc/94/54/07/556945407.db2.gz FBDHGRNAKVRSGQ-UHFFFAOYSA-N -1 0 429.900 4.237 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(OC)c1OCC ZINC000409071621 556945738 /nfs/dbraw/zinc/94/57/38/556945738.db2.gz HOVFUTWRAOZRFL-FOWTUZBSSA-N -1 0 440.883 4.142 40 30 IIEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N\c2ccc(I)cc2)c1 ZINC000409103904 556952639 /nfs/dbraw/zinc/95/26/39/556952639.db2.gz ZRQBHTAVYUVZKF-APSNUPSMSA-N -1 0 447.026 4.418 40 30 IIEBRM C=CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O ZINC000053230136 557168917 /nfs/dbraw/zinc/16/89/17/557168917.db2.gz PIVMKOIAUBJUEC-UNOMPAQXSA-N -1 0 425.462 4.195 40 30 IIEBRM N#CCCN(c1ccc(/C=N\c2ccc(C(=O)[O-])cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000104296749 557324167 /nfs/dbraw/zinc/32/41/67/557324167.db2.gz VERQGKLAGGRWOM-UQQQWYQISA-N -1 0 433.489 4.244 40 30 IIEBRM COc1cc(/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)ccc1OCC(=O)[O-] ZINC000033313240 557807098 /nfs/dbraw/zinc/80/70/98/557807098.db2.gz STEJWUGRXOVRRT-RQZCQDPDSA-N -1 0 432.885 4.012 40 30 IIEBRM CCc1nc(SC(=Cc2cn(Cc3ccc(C#N)cc3)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408631769 569286469 /nfs/dbraw/zinc/28/64/69/569286469.db2.gz LGHKIWKAUBVAAT-JAIQZWGSSA-N -1 0 429.505 4.460 40 30 IIEBRM Brc1ccc(C=NNc2nnc3c4cc(Br)ccc4nc-3[n-]2)cc1 ZINC000013475899 518209857 /nfs/dbraw/zinc/20/98/57/518209857.db2.gz MODLFOJDSVKEIB-UFWORHAWSA-N -1 0 446.106 4.477 40 30 IIEBRM CCN(CC)c1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(OC)c1 ZINC000035656375 520879684 /nfs/dbraw/zinc/87/96/84/520879684.db2.gz KMOJPKSILXJXPE-RLYGRLLTSA-N -1 0 439.537 4.473 40 30 IIEBRM COCCN1C(=O)/C(=C\c2cccn2-c2cccc(C(=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000013063331 523788010 /nfs/dbraw/zinc/78/80/10/523788010.db2.gz JZLAAKPHSHYBCG-RAFWRMIMSA-N -1 0 447.516 4.426 40 30 IIEBRM O=C1c2cc([N+](=O)[O-])ccc2-c2cc(Br)c(N/C(=N/[O-])C(F)(F)F)cc21 ZINC000001699686 555709879 /nfs/dbraw/zinc/70/98/79/555709879.db2.gz ZFHDFAQXFPNKST-UHFFFAOYSA-N -1 0 430.136 4.331 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(OCC)c1OCC ZINC000408773638 556848203 /nfs/dbraw/zinc/84/82/03/556848203.db2.gz SKWUWIMIPHJBKO-XSFVSMFZSA-N -1 0 434.492 4.187 40 30 IIEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)cc1OC ZINC000408801748 556858843 /nfs/dbraw/zinc/85/88/43/556858843.db2.gz VOGHDOGCDNQILV-MHWRWJLKSA-N -1 0 440.883 4.197 40 30 IIEBRM C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2cc(Cl)ccc2C)C1=O ZINC000408809279 556861905 /nfs/dbraw/zinc/86/19/05/556861905.db2.gz GSYKCOBHNNDYNL-XSFVSMFZSA-N -1 0 444.874 4.480 40 30 IIEBRM O=C([O-])COc1cccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1 ZINC000408824786 556866516 /nfs/dbraw/zinc/86/65/16/556866516.db2.gz ANIRCYMUGHIJJO-ROTLSHHCSA-N -1 0 438.505 4.364 40 30 IIEBRM C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1OCC ZINC000408873977 556875860 /nfs/dbraw/zinc/87/58/60/556875860.db2.gz YBEZODVKVJYYEF-WJDWOHSUSA-N -1 0 442.924 4.135 40 30 IIEBRM O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cc(Br)c([O-])c([N+](=O)[O-])c1 ZINC000408963284 556901733 /nfs/dbraw/zinc/90/17/33/556901733.db2.gz YSVVCFJQIGFLGG-NTUHNPAUSA-N -1 0 438.234 4.094 40 30 IIEBRM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)SC1=S ZINC000408964135 556902013 /nfs/dbraw/zinc/90/20/13/556902013.db2.gz BVDRULMZVJZKRO-UNOMPAQXSA-N -1 0 441.530 4.360 40 30 IIEBRM C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O ZINC000409048705 556932074 /nfs/dbraw/zinc/93/20/74/556932074.db2.gz URHGBJLUFCNLOS-MHWRWJLKSA-N -1 0 447.274 4.233 40 30 IIEBRM COc1cc(/C=C2\C(=O)ON=C2C)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409087858 556950821 /nfs/dbraw/zinc/95/08/21/556950821.db2.gz IBEDXPQTNWIKGJ-CHHVJCJISA-N -1 0 446.253 4.051 40 30 IIEBRM CCOc1cc(/C=N/c2ccccc2C)cc(I)c1OCC(=O)[O-] ZINC000409217644 557012298 /nfs/dbraw/zinc/01/22/98/557012298.db2.gz RCWPQVPAJLFPCZ-KEBDBYFISA-N -1 0 439.249 4.212 40 30 IIEBRM CCN1C(=O)/C(=C\c2cn(CC(=O)[O-])c3ccccc23)S/C1=N/c1ccc(OC)cc1 ZINC000409231746 557023404 /nfs/dbraw/zinc/02/34/04/557023404.db2.gz LZXISNNPPLXKCR-KDUMPSMXSA-N -1 0 435.505 4.358 40 30 IIEBRM COc1cccc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c1O[C@H](C)C(=O)[O-] ZINC000409243675 557033422 /nfs/dbraw/zinc/03/34/22/557033422.db2.gz XNYVMFYRRUTONL-WIWNTQSISA-N -1 0 432.885 4.092 40 30 IIEBRM O=C([O-])COc1ccc(Cl)cc1C=Nn1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000409406947 557106965 /nfs/dbraw/zinc/10/69/65/557106965.db2.gz ZBMKDCUXNIRDOO-UHFFFAOYSA-N -1 0 433.851 4.063 40 30 IIEBRM C=CCOc1cccc(CN(C)C(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)c1 ZINC000224087391 557401824 /nfs/dbraw/zinc/40/18/24/557401824.db2.gz YTGCOVAPMOFHJW-UHFFFAOYSA-N -1 0 442.562 4.386 40 30 IIEBRM C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)[O-])c4O)[C@@H]2C[C@@H]1CC3 ZINC000029050858 563073041 /nfs/dbraw/zinc/07/30/41/563073041.db2.gz DWUHGPPFFABTIY-RLWZQHMASA-N -1 0 425.481 4.023 40 30 in-vitro IIEBRM COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)c1[N+](=O)[O-] ZINC000034695942 569247235 /nfs/dbraw/zinc/24/72/35/569247235.db2.gz FCQDDHCKPAUYRE-FNORWQNLSA-N -1 0 436.380 4.361 40 30 IIEBRM COc1cc(Br)c(C=C2SC(=N)C(c3nccs3)=C2[O-])cc1OC ZINC000033703704 569261838 /nfs/dbraw/zinc/26/18/38/569261838.db2.gz CQJMBTIDRXUUEY-UDVIPCCRSA-N -1 0 425.329 4.341 40 30 IIEBRM CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc1OC ZINC000035656743 569262033 /nfs/dbraw/zinc/26/20/33/569262033.db2.gz LDHSPDMOADVTOJ-FFXWWKDOSA-N -1 0 426.494 4.416 40 30 IIEBRM Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNc3sc4c(c3C#N)CCCC4)C2=O)c(C)c1 ZINC000408527698 569286399 /nfs/dbraw/zinc/28/63/99/569286399.db2.gz GFOARNLGUAZCPS-GZTJUZNOSA-N -1 0 434.521 4.003 40 30 IIEBRM N#Cc1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(Cl)cc4)C3=O)o2)cc1 ZINC000409023805 569286862 /nfs/dbraw/zinc/28/68/62/569286862.db2.gz QPPFUFNOWIDLFU-WOJGMQOQSA-N -1 0 433.876 4.303 40 30 IIEBRM CCN(CC)c1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(C)cc3)nc2C(=O)[O-])cc1 ZINC000409206821 569287351 /nfs/dbraw/zinc/28/73/51/569287351.db2.gz LSCXHSUXKVSAPY-GDNBJRDFSA-N -1 0 428.492 4.127 40 30 IIEBRM Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)[N-]C2=S)c1 ZINC000409248105 569287493 /nfs/dbraw/zinc/28/74/93/569287493.db2.gz GATZKPOEHJDKTJ-XDHOZWIPSA-N -1 0 427.485 4.266 40 30 IIEBRM CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C#N)o3)C(=O)[N-]C2=S)cc1 ZINC000409378062 569287507 /nfs/dbraw/zinc/28/75/07/569287507.db2.gz MYYWOHKXGNBLKH-DEDYPNTBSA-N -1 0 427.485 4.212 40 30 IIEBRM CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)[N-]C2=S)cc1 ZINC000409388330 569287634 /nfs/dbraw/zinc/28/76/34/569287634.db2.gz UAQFXWZFROTQGF-DEDYPNTBSA-N -1 0 427.485 4.212 40 30 IIEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1cccs1 ZINC000012561429 524641917 /nfs/dbraw/zinc/64/19/17/524641917.db2.gz ZLZISLBHBAVXEB-DEDYPNTBSA-N -1 0 446.510 4.302 40 30 IIEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccccc1C(F)(F)F ZINC000408536574 555772968 /nfs/dbraw/zinc/77/29/68/555772968.db2.gz SDGRLHWDUPWXIL-LBPRGKRZSA-N -1 0 443.303 4.326 40 30 IIEBRM C=CCOc1cccc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])c1 ZINC000408630999 556001929 /nfs/dbraw/zinc/00/19/29/556001929.db2.gz BNWJPKBBPLHNST-GRSHGNNSSA-N -1 0 439.493 4.272 40 30 IIEBRM COc1cc(Br)c(Br)c(/C=N/c2ccc(C(=O)[O-])c(O)c2)c1O ZINC000003066514 556187155 /nfs/dbraw/zinc/18/71/55/556187155.db2.gz TZARKMSEFGBDSW-NGYBGAFCSA-N -1 0 445.063 4.080 40 30 IIEBRM CC/N=C1\S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C(=O)N1CC ZINC000408759006 556681504 /nfs/dbraw/zinc/68/15/04/556681504.db2.gz WKODGSMAPUYDEC-PGBYLALNSA-N -1 0 440.521 4.285 40 30 IIEBRM CN1C(=O)/C(=C/c2ccc(OCC#N)c(Cl)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408796721 556857277 /nfs/dbraw/zinc/85/72/77/556857277.db2.gz OXSCPVXGBLNECH-RVIYGNEXSA-N -1 0 427.869 4.174 40 30 IIEBRM C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3CC)C2=O)cc1OC ZINC000408868671 556874193 /nfs/dbraw/zinc/87/41/93/556874193.db2.gz NIXKYLSVWKTSQQ-WJDWOHSUSA-N -1 0 440.883 4.142 40 30 IIEBRM CCOCCN1C(=O)/C(=C/c2cn(CC(=O)[O-])c3ccccc23)S/C1=N/c1ccccc1 ZINC000408928731 556893461 /nfs/dbraw/zinc/89/34/61/556893461.db2.gz GGMKGDGHICTGSU-YCBMQGOFSA-N -1 0 449.532 4.366 40 30 IIEBRM CN(C)c1ccc(-n2cccc2/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000408960275 556900277 /nfs/dbraw/zinc/90/02/77/556900277.db2.gz KORCJBDGOQMSIT-AQAUNXFGSA-N -1 0 446.532 4.475 40 30 IIEBRM COc1cc(/C=N\c2ccc(I)c(C)c2)ccc1O[C@@H](C)C(=O)[O-] ZINC000409010714 556917915 /nfs/dbraw/zinc/91/79/15/556917915.db2.gz DEHPLMILXBQOGB-XGTDKWECSA-N -1 0 439.249 4.211 40 30 IIEBRM CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000409037626 556928998 /nfs/dbraw/zinc/92/89/98/556928998.db2.gz YAXCOPPSUXBDEU-UHFFFAOYSA-N -1 0 426.469 4.132 40 30 IIEBRM COc1ccc(Cl)cc1C1C2=C(CCCC2=O)N(CCC(=O)[O-])C2=C1C(=O)CCC2 ZINC000409064601 556941086 /nfs/dbraw/zinc/94/10/86/556941086.db2.gz HWGHGPUZKIYAOE-UHFFFAOYSA-N -1 0 429.900 4.237 40 30 IIEBRM COc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OCC(=O)[O-] ZINC000409098749 556954334 /nfs/dbraw/zinc/95/43/34/556954334.db2.gz JRUYLBPLENOSCQ-QPJQQBGISA-N -1 0 447.753 4.185 40 30 IIEBRM COc1ccc(CN/N=C/c2cc(Br)c([O-])c(Br)c2)cc1OC ZINC000020195704 556996910 /nfs/dbraw/zinc/99/69/10/556996910.db2.gz LMUKULAUAWGOBO-AWQFTUOYSA-N -1 0 444.123 4.058 40 30 IIEBRM Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])S1 ZINC000409250852 557031398 /nfs/dbraw/zinc/03/13/98/557031398.db2.gz YMGUSRJUIOECEH-MKMNVTDBSA-N -1 0 434.817 4.062 40 30 IIEBRM O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000409293328 557050334 /nfs/dbraw/zinc/05/03/34/557050334.db2.gz KCUSLVYILVEBTQ-UHFFFAOYSA-N -1 0 426.388 4.306 40 30 IIEBRM O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000409303998 557055937 /nfs/dbraw/zinc/05/59/37/557055937.db2.gz IUUXYVRRNOLSSX-UHFFFAOYSA-N -1 0 426.388 4.306 40 30 IIEBRM Cc1ccc(N=Nc2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c2=O)cc1[N+](=O)[O-] ZINC000100005757 557236932 /nfs/dbraw/zinc/23/69/32/557236932.db2.gz KHPDRDURNCBRAY-DARPEHSRSA-N -1 0 444.407 4.030 40 30 IIEBRM CC/N=C1\S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)N1CC ZINC000100221518 557248943 /nfs/dbraw/zinc/24/89/43/557248943.db2.gz YAPACYNPGAZLHU-PGBYLALNSA-N -1 0 440.521 4.285 40 30 IIEBRM COC(=O)[C@]12C([O-])=C(C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@]2(C)CC[C@@H]2C(C)(C)[C@H]3CC[C@@]12C(=O)O3 ZINC000253500783 560038968 /nfs/dbraw/zinc/03/89/68/560038968.db2.gz LISLGICORSJAKO-TVERRHHKSA-N -1 0 442.552 4.291 40 30 biogenic,in-vitro IIEBRM COc1cc(Br)c(C=C2SC(=N)C(c3nccs3)=C2[O-])cc1OC ZINC000137976803 569262648 /nfs/dbraw/zinc/26/26/48/569262648.db2.gz CQJMBTIDRXUUEY-GIHWDFNMSA-N -1 0 425.329 4.341 40 30 IIEBRM Cn1c2ccccc2s/c1=N\N=C/c1cc(Br)cc(Br)c1[O-] ZINC000013285772 527118414 /nfs/dbraw/zinc/11/84/14/527118414.db2.gz NDCGPHQZVGGXIY-PYBUEMKHSA-N -1 0 441.148 4.405 40 30 IIEBRM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(Br)c(Cl)c2)C1=O ZINC000408533509 555746980 /nfs/dbraw/zinc/74/69/80/555746980.db2.gz JYFMSQSSHXGLKQ-GFCCVEGCSA-N -1 0 434.677 4.012 40 30 IIEBRM CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408750573 556228168 /nfs/dbraw/zinc/22/81/68/556228168.db2.gz OXMKJELIMYTUJP-MSXFZWOLSA-N -1 0 436.424 4.112 40 30 IIEBRM CCc1nnc(C2=C([O-])C(=Cc3cc4c(cc3Br)OCO4)SC2=N)s1 ZINC000136911079 556723107 /nfs/dbraw/zinc/72/31/07/556723107.db2.gz LPEZIKLDSYCBKC-YYUXNYDTSA-N -1 0 438.328 4.010 40 30 IIEBRM COc1cc(OC)c(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Cl ZINC000408791760 556857241 /nfs/dbraw/zinc/85/72/41/556857241.db2.gz CAEPXVYSIFNVFW-PAFNDRTPSA-N -1 0 432.885 4.289 40 30 IIEBRM COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)ccc1OCC(=O)[O-] ZINC000408879421 556876052 /nfs/dbraw/zinc/87/60/52/556876052.db2.gz GCKFVFXSYGHLSR-MFOYZWKCSA-N -1 0 432.885 4.012 40 30 IIEBRM COc1cc(Cl)cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)c1O ZINC000408939544 556896423 /nfs/dbraw/zinc/89/64/23/556896423.db2.gz SWPFNTXKXGYQOZ-LQICEKFDSA-N -1 0 432.885 4.295 40 30 IIEBRM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OC ZINC000408989061 556911885 /nfs/dbraw/zinc/91/18/85/556911885.db2.gz JPOTXKWTTYYHNX-ZHZULCJRSA-N -1 0 434.492 4.051 40 30 IIEBRM COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000409010034 556917650 /nfs/dbraw/zinc/91/76/50/556917650.db2.gz DBSPKOKZKAGFAZ-VGGBDIOPSA-N -1 0 446.912 4.434 40 30 IIEBRM CC(C)/N=C1\S/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)C(=O)N1C(C)C ZINC000409208357 556997495 /nfs/dbraw/zinc/99/74/95/556997495.db2.gz AWKPKEXOZBFIQR-JUDSMDKYSA-N -1 0 441.347 4.002 40 30 IIEBRM O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000409286934 557051086 /nfs/dbraw/zinc/05/10/86/557051086.db2.gz XNAPZPIRWCLPMV-UHFFFAOYSA-N -1 0 426.388 4.306 40 30 IIEBRM COc1cccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1O[C@H](C)C(=O)[O-] ZINC000409305571 557058545 /nfs/dbraw/zinc/05/85/45/557058545.db2.gz NDZQHLLSDTZOEJ-MRXNPFEDSA-N -1 0 449.507 4.187 40 30 IIEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000409320711 557059485 /nfs/dbraw/zinc/05/94/85/557059485.db2.gz DVEXFBJVYDPOOI-NSHDSACASA-N -1 0 445.273 4.169 40 30 IIEBRM O=[N+]([O-])c1ccc(/N=C\c2cc(Br)cc(I)c2[O-])cc1 ZINC000102648741 557130904 /nfs/dbraw/zinc/13/09/04/557130904.db2.gz MEPGFXSCMACINL-APSNUPSMSA-N -1 0 447.026 4.418 40 30 IIEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc1OCC ZINC000014133049 557421627 /nfs/dbraw/zinc/42/16/27/557421627.db2.gz XLFKUEFTDHBHFM-LFIBNONCSA-N -1 0 440.883 4.278 40 30 IIEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1cccs1 ZINC000035238107 524642951 /nfs/dbraw/zinc/64/29/51/524642951.db2.gz ZLZISLBHBAVXEB-MOSHPQCFSA-N -1 0 446.510 4.302 40 30 IIEBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cccc(OCC#N)c2)C(=O)[O-])n[nH]1 ZINC000408632522 556006752 /nfs/dbraw/zinc/00/67/52/556006752.db2.gz QVDHSPFDJMXPKK-YVLHZVERSA-N -1 0 442.884 4.254 40 30 IIEBRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])ccc1OCC#N ZINC000408634846 556015216 /nfs/dbraw/zinc/01/52/16/556015216.db2.gz VOKQJLYDVRLUGV-BOPFTXTBSA-N -1 0 442.884 4.254 40 30 IIEBRM CC(C)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408743776 556224269 /nfs/dbraw/zinc/22/42/69/556224269.db2.gz YBYFEJNLJAVMKA-ZTBJCTOSSA-N -1 0 444.354 4.339 40 30 IIEBRM C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408819771 556865738 /nfs/dbraw/zinc/86/57/38/556865738.db2.gz RTKGLHSDQHUBJG-UNOMPAQXSA-N -1 0 439.489 4.367 40 30 IIEBRM Cc1c(/N=C2\S/C(=C\c3ccc(O)c(Br)c3)C(=O)N2C)cccc1C(=O)[O-] ZINC000408939807 556896379 /nfs/dbraw/zinc/89/63/79/556896379.db2.gz UKLFREVPZROQFJ-UHSBFGGESA-N -1 0 447.310 4.395 40 30 IIEBRM CCN1C(=O)/C(=C\c2ccc(O)c(Br)c2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000409059227 556936385 /nfs/dbraw/zinc/93/63/85/556936385.db2.gz VOTDWIVHNSQZOA-JSDDMWTDSA-N -1 0 447.310 4.477 40 30 IIEBRM CCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC ZINC000409075296 556943528 /nfs/dbraw/zinc/94/35/28/556943528.db2.gz YMPCGYJWQVSAOR-NMSSZPRHSA-N -1 0 426.494 4.416 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)cc(OC)c1O ZINC000409236683 557018495 /nfs/dbraw/zinc/01/84/95/557018495.db2.gz TUWNPQZDFQIHEN-XDHOZWIPSA-N -1 0 436.533 4.084 40 30 IIEBRM O=C([O-])COc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1 ZINC000409304329 557056356 /nfs/dbraw/zinc/05/63/56/557056356.db2.gz JQPVBAGVQIBPJH-UHFFFAOYSA-N -1 0 439.427 4.155 40 30 IIEBRM C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000059136128 557815897 /nfs/dbraw/zinc/81/58/97/557815897.db2.gz KPYPVZCFGRVZGS-UKTHLTGXSA-N -1 0 444.871 4.171 40 30 IIEBRM COc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059249243 557819112 /nfs/dbraw/zinc/81/91/12/557819112.db2.gz SSSBUGAWHIGABA-OYKKKHCWSA-N -1 0 435.505 4.293 40 30 IIEBRM CCN(CC)c1ccc(/C=N/N=C2/S[C@@H](CC(=O)[O-])C(=O)N2c2ccc(C)cc2)cc1 ZINC000059475407 557824685 /nfs/dbraw/zinc/82/46/85/557824685.db2.gz POVBGMRVWIGWNR-GPKPILFNSA-N -1 0 438.553 4.154 40 30 IIEBRM CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(C(=O)[O-])cc2)c(Cl)c1 ZINC000107920035 569262370 /nfs/dbraw/zinc/26/23/70/569262370.db2.gz LNZWBOOXJYJIGN-LSFURLLWSA-N -1 0 426.325 4.089 40 30 IIEBRM CCOC(=O)Oc1ccc(C=C2SC(=N)C(c3nnc(CC)s3)=C2[O-])cc1OC ZINC000137542097 569262583 /nfs/dbraw/zinc/26/25/83/569262583.db2.gz XITNFAACGBXOLT-SFRCHEHXSA-N -1 0 433.511 4.062 40 30 IIEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(OCC#N)c(Br)c3)SC2=N)s1 ZINC000137564065 569262702 /nfs/dbraw/zinc/26/27/02/569262702.db2.gz JSLILMBNMNYKJH-XVWKJJMHSA-N -1 0 449.355 4.183 40 30 IIEBRM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000408897202 569286685 /nfs/dbraw/zinc/28/66/85/569286685.db2.gz IEKMJZLPCXBCRQ-CIAFOILYSA-N -1 0 444.878 4.286 40 30 IIEBRM COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc(OCc3ccccc3)c(OC)c2)c1[N+](=O)[O-] ZINC000409194700 569287229 /nfs/dbraw/zinc/28/72/29/569287229.db2.gz LJXYGKPRQLMKJR-CSKARUKUSA-N -1 0 447.447 4.471 40 30 IIEBRM C=CCOc1ccccc1/C=C1\SC(=S)N([C@H](Cc2ccccc2)C(=O)[O-])C1=O ZINC000012275220 519065831 /nfs/dbraw/zinc/06/58/31/519065831.db2.gz QCWXYSQPGXEEDE-SQFNAUOLSA-N -1 0 425.531 4.149 40 30 IIEBRM CCc1nnc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(CC)cc3)cc2)s1 ZINC000013388804 522777990 /nfs/dbraw/zinc/77/79/90/522777990.db2.gz AZEBZSIQSZUFCW-YPKPFQOOSA-N -1 0 442.566 4.272 40 30 IIEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccccc2C)c([N+](=O)[O-])c1 ZINC000009096912 555509270 /nfs/dbraw/zinc/50/92/70/555509270.db2.gz LDXWQNPMRNYAAY-HYARGMPZSA-N -1 0 440.481 4.159 40 30 IIEBRM COc1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1ccc(OC)c(OC)c1 ZINC000001478569 555701778 /nfs/dbraw/zinc/70/17/78/555701778.db2.gz BONSUHYWEGTGEW-KEBDBYFISA-N -1 0 449.330 4.278 40 30 IIEBRM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(Br)c(Cl)c2)C1=O ZINC000408533510 555746865 /nfs/dbraw/zinc/74/68/65/555746865.db2.gz JYFMSQSSHXGLKQ-LBPRGKRZSA-N -1 0 434.677 4.012 40 30 IIEBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Br)cc3Cl)C2=O)c1 ZINC000408537714 555782349 /nfs/dbraw/zinc/78/23/49/555782349.db2.gz WSPPFZZBXCESJD-ZDUSSCGKSA-N -1 0 434.677 4.012 40 30 IIEBRM C/C(=N/N=C1/S[C@@H](CC(=O)[O-])C(=O)N1c1ccccc1)c1ccc(Br)cc1 ZINC000009189453 556252232 /nfs/dbraw/zinc/25/22/32/556252232.db2.gz UMKNCYBTCPJJBC-AFDXKWORSA-N -1 0 446.326 4.152 40 30 IIEBRM COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)c1OC(C)C ZINC000009261607 556269225 /nfs/dbraw/zinc/26/92/25/556269225.db2.gz SCOLNZLJDMIXJP-PUGVQKEDSA-N -1 0 426.494 4.414 40 30 IIEBRM COc1cccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)c1OC(C)C ZINC000009261616 556269230 /nfs/dbraw/zinc/26/92/30/556269230.db2.gz FAEQAAMUDQZNJD-PUGVQKEDSA-N -1 0 426.494 4.414 40 30 IIEBRM C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000408772535 556847900 /nfs/dbraw/zinc/84/79/00/556847900.db2.gz MPSVJWHECJIFBI-RCCKNPSSSA-N -1 0 446.503 4.353 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OC ZINC000408852213 556869903 /nfs/dbraw/zinc/86/99/03/556869903.db2.gz DKGYOJVWIADWSA-DEDYPNTBSA-N -1 0 434.492 4.106 40 30 IIEBRM CN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=Nc1ccc(Br)cc1 ZINC000408962963 556901509 /nfs/dbraw/zinc/90/15/09/556901509.db2.gz LKZBKLMALXYNCP-ZMMCEODWSA-N -1 0 434.271 4.297 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(OCC)c1OC ZINC000409072579 556946243 /nfs/dbraw/zinc/94/62/43/556946243.db2.gz SYGOVBGMOCXCRK-FOWTUZBSSA-N -1 0 440.883 4.142 40 30 IIEBRM COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409079201 556948918 /nfs/dbraw/zinc/94/89/18/556948918.db2.gz IWOPMAHQSLTTSX-MOSHPQCFSA-N -1 0 429.428 4.317 40 30 IIEBRM O=C([O-])COc1ccc(Cl)cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409297652 557054592 /nfs/dbraw/zinc/05/45/92/557054592.db2.gz UPTXCWDNTPKPMY-UHFFFAOYSA-N -1 0 439.899 4.443 40 30 IIEBRM CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118917714 557493010 /nfs/dbraw/zinc/49/30/10/557493010.db2.gz NIJDYRWVCFKWIL-IEXTUGEOSA-N -1 0 445.556 4.297 40 30 IIEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(OCC#N)c(Br)c3)SC2=N)s1 ZINC000033470132 569261702 /nfs/dbraw/zinc/26/17/02/569261702.db2.gz JSLILMBNMNYKJH-WZIRQDFCSA-N -1 0 449.355 4.183 40 30 IIEBRM Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(-c4ccccc4C#N)o3)C(=O)[N-]C2=S)c1 ZINC000409230279 569287338 /nfs/dbraw/zinc/28/73/38/569287338.db2.gz CXAXABBACIOURA-XDHOZWIPSA-N -1 0 427.485 4.266 40 30 IIEBRM N#Cc1ccccc1-c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3Cl)C2=O)o1 ZINC000409234112 569287366 /nfs/dbraw/zinc/28/73/66/569287366.db2.gz LYKHYZBIARETFA-LFIBNONCSA-N -1 0 433.876 4.303 40 30 IIEBRM COC(=O)c1ccc(COc2ccc(C=NNc3ccc(C(=O)[O-])cc3)cc2OC)cc1 ZINC000012572329 522046928 /nfs/dbraw/zinc/04/69/28/522046928.db2.gz MNGQNVBFOMAUFW-AFUMVMLFSA-N -1 0 434.448 4.205 40 30 IIEBRM N#CCCN(c1ccc(/C=N/c2ccc(C(=O)[O-])cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000001630740 526459705 /nfs/dbraw/zinc/45/97/05/526459705.db2.gz VERQGKLAGGRWOM-KOEQRZSOSA-N -1 0 433.489 4.244 40 30 IIEBRM Cn1c2ccccc2s/c1=N\N=C\c1cc(Br)c([O-])c(Br)c1 ZINC000012570492 527118710 /nfs/dbraw/zinc/11/87/10/527118710.db2.gz CALZKEOKJCVVMX-KISROBOPSA-N -1 0 441.148 4.405 40 30 IIEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Br)c(Cl)c3)C2=O)cc1 ZINC000408530629 555725314 /nfs/dbraw/zinc/72/53/14/555725314.db2.gz FKMRMTQUQCPGTI-CYBMUJFWSA-N -1 0 434.677 4.012 40 30 IIEBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Br)c(Cl)c3)C2=O)c1 ZINC000408538189 555777062 /nfs/dbraw/zinc/77/70/62/555777062.db2.gz ZBXZPBYMORSFHO-ZDUSSCGKSA-N -1 0 434.677 4.012 40 30 IIEBRM CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCC(=O)[O-])c(OC)c3)S2)cc1 ZINC000408766957 556830058 /nfs/dbraw/zinc/83/00/58/556830058.db2.gz XTXXLLMGZKXHGI-YVLHZVERSA-N -1 0 446.912 4.266 40 30 IIEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC ZINC000408803708 556859996 /nfs/dbraw/zinc/85/99/96/556859996.db2.gz SJXCHWABCWMXDM-NTEUORMPSA-N -1 0 447.274 4.233 40 30 IIEBRM CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)ccc1OCC(=O)[O-] ZINC000408876690 556876904 /nfs/dbraw/zinc/87/69/04/556876904.db2.gz PXYLJWVKMZQJHS-NVMNQCDNSA-N -1 0 446.912 4.402 40 30 IIEBRM C#CCOc1cccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)c1 ZINC000408940271 556896574 /nfs/dbraw/zinc/89/65/74/556896574.db2.gz USKXXKCPSRJIFP-XNTDXEJSSA-N -1 0 448.784 4.037 40 30 IIEBRM Cc1ccc(C(=O)[O-])cc1/N=C\c1cc(Br)c(I)o1 ZINC000408956065 556899079 /nfs/dbraw/zinc/89/90/79/556899079.db2.gz ZVBYBAWDOAKWSA-SOFYXZRVSA-N -1 0 434.027 4.404 40 30 IIEBRM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC ZINC000408991241 556911684 /nfs/dbraw/zinc/91/16/84/556911684.db2.gz PXBFJTQDSMHODM-QNGOZBTKSA-N -1 0 448.519 4.441 40 30 IIEBRM COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)ccc1O[C@@H](C)C(=O)[O-] ZINC000409286055 557044702 /nfs/dbraw/zinc/04/47/02/557044702.db2.gz YKLSLUUIKTVOID-INIZCTEOSA-N -1 0 449.507 4.187 40 30 IIEBRM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)ccc1OCC(=O)[O-] ZINC000409290514 557052737 /nfs/dbraw/zinc/05/27/37/557052737.db2.gz UDVWOLFVORVFHS-UHFFFAOYSA-N -1 0 449.507 4.189 40 30 IIEBRM COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000409386033 557098490 /nfs/dbraw/zinc/09/84/90/557098490.db2.gz QLOOEDHCWBQAHL-MFKUBSTISA-N -1 0 436.464 4.153 40 30 IIEBRM COc1ccc(CN(C(=O)CO/N=C(/C)c2cccs2)c2ccccc2C(=O)[O-])cc1 ZINC000016136680 557471665 /nfs/dbraw/zinc/47/16/65/557471665.db2.gz WYZSMGZYOBWIHY-JLPGSUDCSA-N -1 0 438.505 4.429 40 30 IIEBRM Cc1c(/N=C/c2cc(Br)c(I)o2)cccc1C(=O)[O-] ZINC000059104888 557814301 /nfs/dbraw/zinc/81/43/01/557814301.db2.gz IIZKDYUHSHXISC-OMCISZLKSA-N -1 0 434.027 4.404 40 30 IIEBRM C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000059135236 557814955 /nfs/dbraw/zinc/81/49/55/557814955.db2.gz XVESLMNUKFDIDD-OQLLNIDSSA-N -1 0 428.803 4.006 40 30 IIEBRM C[C@H](Oc1ccc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)cc1)C(=O)[O-] ZINC000059248540 557818972 /nfs/dbraw/zinc/81/89/72/557818972.db2.gz XAQHCEZVWPTQHI-OKHBPPCESA-N -1 0 447.310 4.193 40 30 IIEBRM C#C[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253495354 568784592 /nfs/dbraw/zinc/78/45/92/568784592.db2.gz ALALBKCNKLDLDK-RZVBDQCFSA-N -1 0 428.569 4.480 40 30 IIEBRM Cn1c2ccc(/N=C/c3cc(Br)cc(Br)c3[O-])cc2nc1CO ZINC000102944551 568890827 /nfs/dbraw/zinc/89/08/27/568890827.db2.gz OQIOTJOOTVYEST-FBCYGCLPSA-N -1 0 439.107 4.047 40 30 IIEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(Br)cc3)c(C#N)c2=O)cc1 ZINC000409199629 569287168 /nfs/dbraw/zinc/28/71/68/569287168.db2.gz PQCXVKYZUPOFTH-WDZFZDKYSA-N -1 0 436.265 4.044 40 30 IIEBRM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(C3CCCC3)C2=O)c(C)n1-c1sc(C)c(C)c1C#N ZINC000409198509 569287191 /nfs/dbraw/zinc/28/71/91/569287191.db2.gz BMDOTASKUFERKF-ZDLGFXPLSA-N -1 0 436.537 4.049 40 30 IIEBRM CCN(CC)c1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(C)c(C)c3)nc2C(=O)[O-])cc1 ZINC000409203726 569287341 /nfs/dbraw/zinc/28/73/41/569287341.db2.gz YQTIJMUXGXAWOI-UVTDQMKNSA-N -1 0 442.519 4.436 40 30 IIEBRM CCOc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000015012646 520634070 /nfs/dbraw/zinc/63/40/70/520634070.db2.gz OINMCXDJYYGSGJ-OTWJJXBCSA-N -1 0 446.912 4.482 40 30 IIEBRM Cc1c(/N=C/c2c3c(cc([N+](=O)[O-])c2[O-])oc2c3CCCC2)c(=O)n(-c2ccccc2)n1C ZINC000016249079 525521883 /nfs/dbraw/zinc/52/18/83/525521883.db2.gz YYWHSOXTEYYXNM-DHRITJCHSA-N -1 0 446.463 4.474 40 30 IIEBRM Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)ccc3OCC(=O)[O-])S2)cc1 ZINC000408527923 555724792 /nfs/dbraw/zinc/72/47/92/555724792.db2.gz DIAWKZSZOTXFMQ-SXGWCWSVSA-N -1 0 447.310 4.113 40 30 IIEBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCC#N)cc2)C(=O)[O-])n[nH]1 ZINC000408631899 556003528 /nfs/dbraw/zinc/00/35/28/556003528.db2.gz NAIGVVYRHSJMMA-YVLHZVERSA-N -1 0 442.884 4.254 40 30 IIEBRM C=CCOc1ccccc1C=C(Sc1n[nH]c(-c2cc(OC)cc(OC)c2)n1)C(=O)[O-] ZINC000408632574 556006718 /nfs/dbraw/zinc/00/67/18/556006718.db2.gz JRKIDUCUWYBTKM-UNOMPAQXSA-N -1 0 439.493 4.272 40 30 IIEBRM CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cl)cc(Br)c2[O-])cc1 ZINC000016139090 556585255 /nfs/dbraw/zinc/58/52/55/556585255.db2.gz AWLWOLOFPTTYAA-UFWORHAWSA-N -1 0 426.723 4.392 40 30 IIEBRM CCOc1cc([N+](=O)[O-])cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1[O-] ZINC000016688201 556626055 /nfs/dbraw/zinc/62/60/55/556626055.db2.gz FMTDIMMTBAMJAV-WYMPLXKRSA-N -1 0 439.390 4.305 40 30 IIEBRM C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000408808476 556861551 /nfs/dbraw/zinc/86/15/51/556861551.db2.gz JBPVZXTXOLQGQH-XSFVSMFZSA-N -1 0 444.874 4.480 40 30 IIEBRM COc1cc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1OC(C)C ZINC000409054680 556938275 /nfs/dbraw/zinc/93/82/75/556938275.db2.gz AZAKNFUTTIHCHL-FFXWWKDOSA-N -1 0 426.494 4.414 40 30 IIEBRM CN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OCC(=O)[O-])c2)C2=C1CC(C)(C)CC2=O ZINC000409067445 556942401 /nfs/dbraw/zinc/94/24/01/556942401.db2.gz DCXIABFCVQINBZ-UHFFFAOYSA-N -1 0 437.536 4.465 40 30 IIEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000409326812 557061701 /nfs/dbraw/zinc/06/17/01/557061701.db2.gz OOURSZBVIXRNPV-LLVKDONJSA-N -1 0 445.273 4.169 40 30 IIEBRM O=C([O-])COc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Cl ZINC000059105872 557813599 /nfs/dbraw/zinc/81/35/99/557813599.db2.gz IOMOJVAAFUOFSJ-VGOFMYFVSA-N -1 0 441.267 4.488 40 30 IIEBRM O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cc([N+](=O)[O-])c([O-])cc1O ZINC000059566780 557824260 /nfs/dbraw/zinc/82/42/60/557824260.db2.gz XUBJXVTUFSNEHM-ACAGNQJTSA-N -1 0 426.237 4.204 40 30 IIEBRM CCOc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])ccc1OCc1ccccc1C#N ZINC000408630484 569286489 /nfs/dbraw/zinc/28/64/89/569286489.db2.gz AFQJTOWKGWYKIB-JAIQZWGSSA-N -1 0 437.477 4.445 40 30 IIEBRM C=CCOc1c(Br)cc(/C=C(\Sc2nnc(CC)o2)C(=O)[O-])cc1OC ZINC000408631799 556003271 /nfs/dbraw/zinc/00/32/71/556003271.db2.gz LPUYAQZOQDKPLX-LCYFTJDESA-N -1 0 441.303 4.186 40 30 IIEBRM C#CCOc1ccccc1C=C(Sc1n[nH]c(-c2cc(Cl)ccc2OC)n1)C(=O)[O-] ZINC000408632815 556004984 /nfs/dbraw/zinc/00/49/84/556004984.db2.gz TVNKQPMYYYGJJY-WQRHYEAKSA-N -1 0 441.896 4.364 40 30 IIEBRM Cn1c2ccccc2c2nnc(N=NCc3cc(Cl)cc(Br)c3[O-])nc21 ZINC000015016366 556485514 /nfs/dbraw/zinc/48/55/14/556485514.db2.gz RCEGYSUNCQMFCG-DNTJNYDQSA-N -1 0 431.681 4.084 40 30 IIEBRM CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Br)cc(Cl)c2[O-])cc1 ZINC000016139094 556585267 /nfs/dbraw/zinc/58/52/67/556585267.db2.gz ZYBJQZXVQGHHTN-UFWORHAWSA-N -1 0 426.723 4.392 40 30 IIEBRM N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc1-c1ccccc1 ZINC000001085823 556750150 /nfs/dbraw/zinc/75/01/50/556750150.db2.gz DYEAIHAOGLKZOG-UHFFFAOYSA-N -1 0 446.410 4.350 40 30 IIEBRM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccnc2)cc1 ZINC000005920781 556827661 /nfs/dbraw/zinc/82/76/61/556827661.db2.gz PWAOBINTWFBRCR-IBGZPJMESA-N -1 0 434.473 4.103 40 30 IIEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000408773685 556848112 /nfs/dbraw/zinc/84/81/12/556848112.db2.gz WLFJXAPOBJQSIW-GZTJUZNOSA-N -1 0 440.883 4.278 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1OCC ZINC000408779470 556853941 /nfs/dbraw/zinc/85/39/41/556853941.db2.gz FGKLJLVUSMKZIJ-KGENOOAVSA-N -1 0 448.519 4.496 40 30 IIEBRM C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Cl)c2C)C1=O ZINC000408798022 556857598 /nfs/dbraw/zinc/85/75/98/556857598.db2.gz DLGFKFYTHGUOSJ-XMHGGMMESA-N -1 0 444.874 4.480 40 30 IIEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC#N)c(Cl)c3)C2=O)cc1C ZINC000408853220 556870114 /nfs/dbraw/zinc/87/01/14/556870114.db2.gz PZYJQTKZMOCKLE-OVCLIPMQSA-N -1 0 444.274 4.179 40 30 IIEBRM CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCC(=O)[O-] ZINC000408966259 556900738 /nfs/dbraw/zinc/90/07/38/556900738.db2.gz OILWOSPMPNPPFM-LICLKQGHSA-N -1 0 446.912 4.402 40 30 IIEBRM C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2Cl)C1=O ZINC000409060411 556937372 /nfs/dbraw/zinc/93/73/72/556937372.db2.gz ZRFDMZSLBXRJAZ-UKTHLTGXSA-N -1 0 449.677 4.325 40 30 IIEBRM C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1OCC ZINC000409074454 556943288 /nfs/dbraw/zinc/94/32/88/556943288.db2.gz LVZFZRMLVUYSMX-HMMYKYKNSA-N -1 0 432.476 4.045 40 30 IIEBRM CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)[O-])c(Cl)c2)C2=C1CCCC2=O ZINC000409069606 556944188 /nfs/dbraw/zinc/94/41/88/556944188.db2.gz WIBHZKPHYDOYMK-UHFFFAOYSA-N -1 0 429.900 4.237 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1O ZINC000409108605 556959879 /nfs/dbraw/zinc/95/98/79/556959879.db2.gz VLKVCGDBTVTUPX-UKTHLTGXSA-N -1 0 447.274 4.103 40 30 IIEBRM CC/N=C1\S/C(=C\c2cccc(OC)c2OCc2ccc(C(=O)[O-])cc2)C(=O)N1CC ZINC000409186465 556991132 /nfs/dbraw/zinc/99/11/32/556991132.db2.gz CIPJYHTUZNCRLM-CRPWPPNLSA-N -1 0 440.521 4.285 40 30 IIEBRM CCc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3O[C@H](C)C(=O)[O-])S2)cc1 ZINC000409221594 557017079 /nfs/dbraw/zinc/01/70/79/557017079.db2.gz SNSXJJDIBFZMPK-FDIDITGRSA-N -1 0 426.494 4.001 40 30 IIEBRM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C(=O)[O-])cc3)[C@@H]2c2cccc(O)c2)cc1 ZINC000261362915 568733124 /nfs/dbraw/zinc/73/31/24/568733124.db2.gz FJJYLPFRXKDBIG-OAQYLSRUSA-N -1 0 429.428 4.182 40 30 IIEBRM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000408897278 569286708 /nfs/dbraw/zinc/28/67/08/569286708.db2.gz ISKVPKPOIAESJB-YDZHTSKRSA-N -1 0 438.487 4.249 40 30 IIEBRM Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)[N-]C2=S)cc1C ZINC000409021440 569286871 /nfs/dbraw/zinc/28/68/71/569286871.db2.gz HSOATGKYTHRZFB-UDWIEESQSA-N -1 0 427.485 4.266 40 30 IIEBRM Cc1ccccc1-n1nc(C(=O)[O-])c(/C=C\c2cccc(Br)c2)c(C#N)c1=O ZINC000409197996 569287022 /nfs/dbraw/zinc/28/70/22/569287022.db2.gz TZNBKEPFAXHAKC-KTKRTIGZSA-N -1 0 436.265 4.044 40 30 IIEBRM COc1cc(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1OCC(=O)[O-] ZINC000408732384 556198552 /nfs/dbraw/zinc/19/85/52/556198552.db2.gz QKBVXHIDUYHNJC-VVAXDPKNSA-N -1 0 440.271 4.180 40 30 IIEBRM CN1C(=O)/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035656804 556214053 /nfs/dbraw/zinc/21/40/53/556214053.db2.gz CUNZQRVETTXWSJ-NMSSZPRHSA-N -1 0 448.460 4.318 40 30 IIEBRM Cc1[n-]n(-c2ccccc2)c(=O)c1C(=[NH+]c1cc(=O)n(-c2ccccc2)[n-]1)c1ccccc1 ZINC000016249346 556594489 /nfs/dbraw/zinc/59/44/89/556594489.db2.gz JYGLAIMVVSAKQR-IMVLJIQESA-N -1 0 435.487 4.474 40 30 IIEBRM O=[N+]([O-])c1cc(Br)cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1[O-] ZINC000083326978 556663743 /nfs/dbraw/zinc/66/37/43/556663743.db2.gz GWEYGBARGQEJOT-SWNXQHNESA-N -1 0 449.139 4.436 40 30 IIEBRM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000408790331 556856183 /nfs/dbraw/zinc/85/61/83/556856183.db2.gz OYVHFPBTUPPPTC-OAQYLSRUSA-N -1 0 441.439 4.386 40 30 IIEBRM C=CCOc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(OCCC)cc2)C1=O ZINC000408897180 556880334 /nfs/dbraw/zinc/88/03/34/556880334.db2.gz HXXLXLZKTLSJTN-RGEXLXHISA-N -1 0 440.883 4.360 40 30 IIEBRM CCN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])c(OC)c2)S/C1=N\c1cc(C)ccc1C ZINC000408912404 556886302 /nfs/dbraw/zinc/88/63/02/556886302.db2.gz QEXINDVMMKSDRP-PEOCZFDFSA-N -1 0 440.521 4.399 40 30 IIEBRM CCCN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])c(OC)c2)S/C1=N\c1ccc(C)cc1 ZINC000408912026 556888693 /nfs/dbraw/zinc/88/86/93/556888693.db2.gz LPXNOMTUXLEKRP-PGBYLALNSA-N -1 0 440.521 4.481 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc(OC)c1OC ZINC000409070333 556944623 /nfs/dbraw/zinc/94/46/23/556944623.db2.gz FLRRTCXLRUNWKR-LFIBNONCSA-N -1 0 440.883 4.061 40 30 IIEBRM CCc1n[n-]c(=S)n1N=Cc1ccc(OCC(=O)Nc2ccccc2Cl)c(OC)c1 ZINC000024037320 557320952 /nfs/dbraw/zinc/32/09/52/557320952.db2.gz OSWLUEFXOKRONT-SSDVNMTOSA-N -1 0 445.932 4.065 40 30 IIEBRM N#CCn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000059198245 557818480 /nfs/dbraw/zinc/81/84/80/557818480.db2.gz HIOULQZXPQDDQN-GZTJUZNOSA-N -1 0 449.264 4.434 40 30 IIEBRM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000000797777 568880347 /nfs/dbraw/zinc/88/03/47/568880347.db2.gz WZQZUTIOOUQTIM-NRFANRHFSA-N -1 0 441.439 4.386 40 30 IIEBRM CCOc1cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])ccc1OCc1ccccc1C#N ZINC000409188834 569287094 /nfs/dbraw/zinc/28/70/94/569287094.db2.gz GSUZCBCFMXHJGT-JAIQZWGSSA-N -1 0 436.493 4.180 40 30 IIEBRM Cc1nc2sc3c(c2c(=O)n1/N=C/c1c([O-])c([N+](=O)[O-])cc2ccccc21)CCCC3 ZINC000408719601 556143312 /nfs/dbraw/zinc/14/33/12/556143312.db2.gz ZGGLNKZKMACNRG-FOKLQQMPSA-N -1 0 434.477 4.294 40 30 IIEBRM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccnc2)cc1 ZINC000005920408 556827615 /nfs/dbraw/zinc/82/76/15/556827615.db2.gz PWAOBINTWFBRCR-LJQANCHMSA-N -1 0 434.473 4.103 40 30 IIEBRM C=CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000408805655 556860861 /nfs/dbraw/zinc/86/08/61/556860861.db2.gz BLRHHXOWWLVYTB-OQLLNIDSSA-N -1 0 447.274 4.233 40 30 IIEBRM C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=S)N(c2ccc(C)c(C)c2)C1=O ZINC000408816829 556863836 /nfs/dbraw/zinc/86/38/36/556863836.db2.gz MFKOZBQMGQHBJS-PXLXIMEGSA-N -1 0 440.524 4.300 40 30 IIEBRM CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)ccc1OCC(=O)[O-] ZINC000408865097 556873334 /nfs/dbraw/zinc/87/33/34/556873334.db2.gz AQEVEZDXERKRTH-ZDLGFXPLSA-N -1 0 446.912 4.402 40 30 IIEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)o1 ZINC000408959533 556899551 /nfs/dbraw/zinc/89/95/51/556899551.db2.gz APBHLEHJEHMOBH-OYKKKHCWSA-N -1 0 434.473 4.419 40 30 IIEBRM Cc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])S2)cc1 ZINC000408962046 556901098 /nfs/dbraw/zinc/90/10/98/556901098.db2.gz FZLXSTGLJKVKNR-VGOFMYFVSA-N -1 0 434.271 4.263 40 30 IIEBRM Cc1cc(C(=O)[O-])ccc1N=C1S/C(=C\c2cccn2-c2ccc(O)cc2)C(=O)N1C ZINC000409023800 556923773 /nfs/dbraw/zinc/92/37/73/556923773.db2.gz QIYBBEFMFOYZGA-KHSCPFDSSA-N -1 0 433.489 4.423 40 30 IIEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc1Cl ZINC000409043802 556929993 /nfs/dbraw/zinc/92/99/93/556929993.db2.gz AODZZIOCTRRKMQ-XYOKQWHBSA-N -1 0 449.677 4.325 40 30 IIEBRM Cc1ccc(S(=O)(=O)Oc2c(Br)cc(Br)cc2/C=N/[O-])cc1 ZINC000409058157 556935174 /nfs/dbraw/zinc/93/51/74/556935174.db2.gz RTGNYHOOSSUKMJ-CAOOACKPSA-N -1 0 449.120 4.096 40 30 IIEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N\c2ccccc2I)c1 ZINC000409069860 556944511 /nfs/dbraw/zinc/94/45/11/556944511.db2.gz YBZCKABWASBUIY-APSNUPSMSA-N -1 0 447.026 4.418 40 30 IIEBRM CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cn(CC(=O)[O-])c3ccccc23)C1=O ZINC000409142640 556975234 /nfs/dbraw/zinc/97/52/34/556975234.db2.gz APJZEOFJGLTQKO-UNOMPAQXSA-N -1 0 448.500 4.270 40 30 IIEBRM CCOc1cc([N+](=O)[O-])cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)c1[O-] ZINC000409231551 557023250 /nfs/dbraw/zinc/02/32/50/557023250.db2.gz LCYYTOCLYBDCJZ-OPZVMXLVSA-N -1 0 431.445 4.462 40 30 IIEBRM C=CCOc1ccc2ccccc2c1/C=C1/C(=O)[N-]C(=S)N(c2ccc(F)cc2)C1=O ZINC000111509181 557228714 /nfs/dbraw/zinc/22/87/14/557228714.db2.gz WSCKLWBOUJNICL-ZHZULCJRSA-N -1 0 432.476 4.375 40 30 IIEBRM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cc(-c2ccccc2)n[nH]1 ZINC000100149607 557243351 /nfs/dbraw/zinc/24/33/51/557243351.db2.gz BAIPKSPCOPSPQJ-NHFJDJAPSA-N -1 0 427.493 4.391 40 30 IIEBRM COc1ccc([C@H]2C(C)=Nc3ccccc3[N-]C2=NC(=O)CN2CCCCC2)cc1OC ZINC000014608054 557448225 /nfs/dbraw/zinc/44/82/25/557448225.db2.gz UJAKASRVCDKOOO-XMMPIXPASA-N -1 0 434.540 4.417 40 30 IIEBRM CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(COC(=O)CCC(=O)[O-])[C@H]3CC[C@]12C ZINC000118918106 557492960 /nfs/dbraw/zinc/49/29/60/557492960.db2.gz VMHHHNZLSMMOOZ-VSWDCLHOSA-N -1 0 430.541 4.112 40 30 IIEBRM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(Cl)c1OCC#N ZINC000059135471 557815310 /nfs/dbraw/zinc/81/53/10/557815310.db2.gz REIHMKCWFOETIE-OQLLNIDSSA-N -1 0 443.818 4.287 40 30 IIEBRM C=CCOc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1OCC ZINC000059136169 557815889 /nfs/dbraw/zinc/81/58/89/557815889.db2.gz AREBPHBYGONHAA-NTCAYCPXSA-N -1 0 426.469 4.461 40 30 IIEBRM C#C[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)CCCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253537459 568784585 /nfs/dbraw/zinc/78/45/85/568784585.db2.gz ALALBKCNKLDLDK-ASUPFCEESA-N -1 0 428.569 4.480 40 30 IIEBRM CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc(Br)c1O ZINC000033759039 569261882 /nfs/dbraw/zinc/26/18/82/569261882.db2.gz QUZDLFSZXFMUDL-KPANDAATSA-N -1 0 425.329 4.428 40 30 IIEBRM CN1C(=O)/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035669516 569262078 /nfs/dbraw/zinc/26/20/78/569262078.db2.gz QYKYDETVMCICND-NMSSZPRHSA-N -1 0 448.460 4.318 40 30 IIEBRM N#Cc1c(=O)n(-c2ccc(F)cc2)nc(C(=O)[O-])c1/C=C\c1ccc(Cl)cc1Cl ZINC000409193549 569287224 /nfs/dbraw/zinc/28/72/24/569287224.db2.gz GHLJXRAACQMQMZ-WAPJZHGLSA-N -1 0 430.222 4.419 40 30 IIEBRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000020407207 525615707 /nfs/dbraw/zinc/61/57/07/525615707.db2.gz HWFCZCAJHAJCJJ-FYJGNVAPSA-N -1 0 440.437 4.363 40 30 IIEBRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000016923183 556649379 /nfs/dbraw/zinc/64/93/79/556649379.db2.gz PVSJIHNLCUMDBL-FYJGNVAPSA-N -1 0 440.437 4.363 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1OC ZINC000408772854 556848032 /nfs/dbraw/zinc/84/80/32/556848032.db2.gz RVOYBLUSRWTTCN-LDADJPATSA-N -1 0 440.883 4.142 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1OCC ZINC000408775230 556848639 /nfs/dbraw/zinc/84/86/39/556848639.db2.gz GCBBVEBTVRBRAY-DEDYPNTBSA-N -1 0 434.492 4.106 40 30 IIEBRM C=CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OCC)cc2)C1=O ZINC000408814287 556865291 /nfs/dbraw/zinc/86/52/91/556865291.db2.gz OUTHKZWKDFDNSB-CJLVFECKSA-N -1 0 442.471 4.470 40 30 IIEBRM CN(C)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1 ZINC000408962191 556901310 /nfs/dbraw/zinc/90/13/10/556901310.db2.gz XCOVPUCGBUTLBL-AQAUNXFGSA-N -1 0 446.532 4.475 40 30 IIEBRM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC#N)c(Cl)c3)C2=O)cc1 ZINC000408981826 556907917 /nfs/dbraw/zinc/90/79/17/556907917.db2.gz CUUWULJIZBKWOI-DHDCSXOGSA-N -1 0 444.274 4.125 40 30 IIEBRM CCCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cccc1OC ZINC000409053676 556937779 /nfs/dbraw/zinc/93/77/79/556937779.db2.gz GXERLRPPNBMHIZ-XUHQXNLQSA-N -1 0 426.494 4.416 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1OCCC ZINC000409070113 556944638 /nfs/dbraw/zinc/94/46/38/556944638.db2.gz KPBLYLQMUGNFAK-CPNJWEJPSA-N -1 0 438.455 4.018 40 30 IIEBRM CCOc1ccc(N=C2NC(=O)/C(=C/c3cccn3-c3cccc(C(=O)[O-])c3)S2)cc1 ZINC000409111812 556957840 /nfs/dbraw/zinc/95/78/40/556957840.db2.gz CHGOTJJCOJACKW-ZHZULCJRSA-N -1 0 433.489 4.466 40 30 IIEBRM COc1cccc(/C=C2\SC(=Nc3ccc(C)cc3C)NC2=O)c1O[C@H](C)C(=O)[O-] ZINC000409225243 557013714 /nfs/dbraw/zinc/01/37/14/557013714.db2.gz KCZBWDNZBTUSGS-JVVDOCDTSA-N -1 0 426.494 4.056 40 30 IIEBRM COc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(Cl)cc3Cl)c(C#N)c2=O)cc1 ZINC000409198437 569287225 /nfs/dbraw/zinc/28/72/25/569287225.db2.gz APNFUFVWWSPQPR-OQFOIZHKSA-N -1 0 442.258 4.288 40 30 IIEBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Br)c(Cl)c3)C2=O)c1 ZINC000408538188 555777138 /nfs/dbraw/zinc/77/71/38/555777138.db2.gz ZBXZPBYMORSFHO-CYBMUJFWSA-N -1 0 434.677 4.012 40 30 IIEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000408740069 556211703 /nfs/dbraw/zinc/21/17/03/556211703.db2.gz CUNPQSLKXCVCIY-CGYLCNSDSA-N -1 0 426.712 4.413 40 30 IIEBRM O=S(=O)([N-]c1nccs1)c1ccc(/N=C/c2cc(Cl)cc3c2OCOC3)cc1 ZINC000100395234 556530498 /nfs/dbraw/zinc/53/04/98/556530498.db2.gz NWYZGNZARUUNQH-ZVBGSRNCSA-N -1 0 435.914 4.214 40 30 IIEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Cl ZINC000408787348 556856640 /nfs/dbraw/zinc/85/66/40/556856640.db2.gz YGFFVBXMJWOHRE-CXUHLZMHSA-N -1 0 443.286 4.289 40 30 IIEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1OCC ZINC000408804733 556860499 /nfs/dbraw/zinc/86/04/99/556860499.db2.gz GZYIESUYZZPKEJ-GZTJUZNOSA-N -1 0 440.883 4.278 40 30 IIEBRM CC/N=C1\S/C(=C\c2cc(Br)c([O-])c(Br)c2)C(=O)N1CC ZINC000408855987 556871880 /nfs/dbraw/zinc/87/18/80/556871880.db2.gz HOZAZZHGEDWOCT-PTTHNCPPSA-N -1 0 434.153 4.229 40 30 IIEBRM Cc1cc(C(=O)[O-])ccc1/N=C/c1cc(Br)c(I)o1 ZINC000408950148 556898041 /nfs/dbraw/zinc/89/80/41/556898041.db2.gz DQKJODHXZZTLSS-OMCISZLKSA-N -1 0 434.027 4.404 40 30 IIEBRM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OC ZINC000408986743 556909692 /nfs/dbraw/zinc/90/96/92/556909692.db2.gz DHXWZTNQHGSVNB-YVLHZVERSA-N -1 0 440.883 4.061 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1O ZINC000409064648 556941080 /nfs/dbraw/zinc/94/10/80/556941080.db2.gz DWBUUQWPKCYBLL-RIYZIHGNSA-N -1 0 447.274 4.103 40 30 IIEBRM O=C([O-])c1ccc(COc2c(Br)cc(/C=N/O)cc2Br)cc1 ZINC000409076138 556944121 /nfs/dbraw/zinc/94/41/21/556944121.db2.gz YJIFBYPEOCDJJY-CNHKJKLMSA-N -1 0 429.064 4.297 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OCC)c1O ZINC000409072143 556946078 /nfs/dbraw/zinc/94/60/78/556946078.db2.gz ISLPHCPQMUHEOU-LICLKQGHSA-N -1 0 440.883 4.148 40 30 IIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OCCC ZINC000409073253 556946454 /nfs/dbraw/zinc/94/64/54/556946454.db2.gz LOKDJTSCLQERDI-KGENOOAVSA-N -1 0 448.519 4.496 40 30 IIEBRM C=CCc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(OC)c1OCc1ccccc1 ZINC000409141102 556972436 /nfs/dbraw/zinc/97/24/36/556972436.db2.gz UECHQVHUWSDDKY-XDHOZWIPSA-N -1 0 439.489 4.124 40 30 IIEBRM CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409245193 557026985 /nfs/dbraw/zinc/02/69/85/557026985.db2.gz OUEBTLVBBNDDLL-SYFXMVHNSA-N -1 0 431.445 4.462 40 30 IIEBRM COc1cccc(/C=C2\SC(=Nc3ccc(C)c(C)c3)NC2=O)c1O[C@H](C)C(=O)[O-] ZINC000409245103 557027018 /nfs/dbraw/zinc/02/70/18/557027018.db2.gz NLJQZNRRHQKEFZ-JVVDOCDTSA-N -1 0 426.494 4.056 40 30 IIEBRM COc1cccc(/C=C2\SC(=Nc3cccc(C)c3C)NC2=O)c1O[C@H](C)C(=O)[O-] ZINC000409243239 557033216 /nfs/dbraw/zinc/03/32/16/557033216.db2.gz QXKVVPSAIGRCFE-JVVDOCDTSA-N -1 0 426.494 4.056 40 30 IIEBRM COc1cccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1O[C@@H](C)C(=O)[O-] ZINC000409305568 557058527 /nfs/dbraw/zinc/05/85/27/557058527.db2.gz NDZQHLLSDTZOEJ-INIZCTEOSA-N -1 0 449.507 4.187 40 30 IIEBRM COC(=O)[C@@]12C([O-])=C(C)C(=O)[C@@]1(C)C(C)=C[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@@H]3CC[C@]12C(=O)O3 ZINC000118917154 557493015 /nfs/dbraw/zinc/49/30/15/557493015.db2.gz LISLGICORSJAKO-NNPVUUHTSA-N -1 0 442.552 4.291 40 30 biogenic,in-vitro IIEBRM COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1Br ZINC000033293518 557807191 /nfs/dbraw/zinc/80/71/91/557807191.db2.gz KYNCDCQYUPMABB-RMMZIZBISA-N -1 0 447.310 4.390 40 30 IIEBRM C[C@@H](Oc1ccc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)cc1)C(=O)[O-] ZINC000059248542 557818956 /nfs/dbraw/zinc/81/89/56/557818956.db2.gz XAQHCEZVWPTQHI-FFCYNSPCSA-N -1 0 447.310 4.193 40 30 IIEBRM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccccc1Cl ZINC000006446318 568907426 /nfs/dbraw/zinc/90/74/26/568907426.db2.gz RHTPYSQYUIKPTC-JNCYCUAHSA-N -1 0 425.868 4.183 40 30 IIEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC(C)c2ccc(C)o2)c([N+](=O)[O-])c1 ZINC000009403031 569295956 /nfs/dbraw/zinc/29/59/56/569295956.db2.gz POOSBAZQTJZAAL-KGENOOAVSA-N -1 0 444.469 4.142 40 30 IIEBRM