smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2[O-])C2=C1CCCC2=O ZINC000409037871 556927652 /nfs/dbraw/zinc/92/76/52/556927652.db2.gz UMCCGPSFRAFVPL-UHFFFAOYSA-N -1 3 446.341 4.215 40 30 IIEBHM O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(O)cc1[O-] ZINC000409292417 557050040 /nfs/dbraw/zinc/05/00/40/557050040.db2.gz GTNAHFDIZQZPAS-UHFFFAOYSA-N -1 3 425.366 4.376 40 30 IIEBHM N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3)cc2)CC1 ZINC000222678184 557372980 /nfs/dbraw/zinc/37/29/80/557372980.db2.gz NFMDEKMUMCHSHU-UHFFFAOYSA-N -1 3 447.516 4.060 40 30 IIEBHM [O-]c1csc(NN=Cc2ccc(OCc3ccccc3)cc2OCc2ccccc2)n1 ZINC000059482995 557824919 /nfs/dbraw/zinc/82/49/19/557824919.db2.gz GWZYUUJDXVRUNZ-AFUMVMLFSA-N -1 3 431.517 4.398 40 30 IIEBHM O=C1C(Br)=CC(=Nc2ccc([O-])cc2Br)C=C1Br ZINC000004416655 555993972 /nfs/dbraw/zinc/99/39/72/555993972.db2.gz QFKYGRIMZCZPDK-UHFFFAOYSA-N -1 3 435.897 4.368 40 30 IIEBHM CN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1ccccc1 ZINC000408966088 556902838 /nfs/dbraw/zinc/90/28/38/556902838.db2.gz YYCDMGHKURCQMZ-QFULKBQASA-N -1 3 436.274 4.231 40 30 IIEBHM CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc(Cl)c1[O-] ZINC000409131890 556963426 /nfs/dbraw/zinc/96/34/26/556963426.db2.gz PIIXAUHWMRKEBH-DHDCSXOGSA-N -1 3 437.304 4.498 40 30 IIEBHM O=S(=O)(c1cc(/N=C/c2ccccc2[O-])ccc1N1CCCCC1)N1CCCCC1 ZINC000100456815 557113885 /nfs/dbraw/zinc/11/38/85/557113885.db2.gz QXDDFPKWMAYBQO-HKOYGPOVSA-N -1 3 427.570 4.308 40 30 IIEBHM O=C(C/N=C/c1ccccc1[O-])Nc1ccc(Br)cc1C(=O)c1ccccc1 ZINC000256027846 568663203 /nfs/dbraw/zinc/66/32/03/568663203.db2.gz GBQZVIVRBHNMNJ-ZMOGYAJESA-N -1 3 437.293 4.443 40 30 IIEBHM CC[C@H]1CS/C(=N\c2ccc(Cl)cc2)N1C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000102905931 568890125 /nfs/dbraw/zinc/89/01/25/568890125.db2.gz ZJURKXGKJRGYNZ-IFMSOTMUSA-N -1 3 442.972 4.491 40 30 IIEBHM CCCCOc1ccc(C(=O)NC(=S)[N-]c2sc(C(=O)OC)c(C)c2C#N)cc1 ZINC000032115756 569460226 /nfs/dbraw/zinc/46/02/26/569460226.db2.gz RJDUSFOTCXMEKO-UHFFFAOYSA-N -1 3 431.539 4.021 40 30 IIEBHM C=CCc1cc(CN2CCC(c3cc(=O)[n-]c(-c4cccnc4)n3)CC2)cc(OCC)c1O ZINC000057760513 519129191 /nfs/dbraw/zinc/12/91/91/519129191.db2.gz XNHFITXVUFRKFS-UHFFFAOYSA-N -1 3 446.551 4.044 40 30 IIEBHM C/C(=N/N=C1/SC(CC(=O)[O-])C(=O)N1c1ccccc1)c1ccc(Br)cc1 ZINC000009189454 556252345 /nfs/dbraw/zinc/25/23/45/556252345.db2.gz UMKNCYBTCPJJBC-ZIBPZEDASA-N -1 3 446.326 4.152 40 30 IIEBHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C/c3ccc(OCC#N)cc3)SC2=S)c(Cl)c1 ZINC000409356721 557084192 /nfs/dbraw/zinc/08/41/92/557084192.db2.gz NQULWGYGQMCRDE-BOPFTXTBSA-N -1 3 443.937 4.097 40 30 IIEBHM COc1ccccc1N1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000066091548 524533700 /nfs/dbraw/zinc/53/37/00/524533700.db2.gz KYIGIDXADYNZPZ-OAQYLSRUSA-N -1 3 430.416 4.386 40 30 IIEBHM O=C1[C@H]2[C@H](C(=O)N1c1ccccc1Cl)C1(/C=N/[O-])c3ccccc3C2c2ccccc21 ZINC000408731592 556187640 /nfs/dbraw/zinc/18/76/40/556187640.db2.gz NUNVTOGUQGYNJV-JEZXTIQISA-N -1 3 428.875 4.351 40 30 IIEBHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(C#N)cc2)cc1 ZINC000101190495 556757950 /nfs/dbraw/zinc/75/79/50/556757950.db2.gz WNFITYMNYKCNAY-HJOGWXRNSA-N -1 3 439.471 4.008 40 30 IIEBHM Cc1cccc(C(=O)N2NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@]2(O)C(C)(C)C)c1[O-] ZINC000408927476 556893160 /nfs/dbraw/zinc/89/31/60/556893160.db2.gz XABKJYRBKREHKQ-HNNXBMFYSA-N -1 3 444.347 4.470 40 30 IIEBHM CCOc1cc(/C=N/N2C(=O)c3cccc4cccc(c43)C2=O)cc(Br)c1[O-] ZINC000057622035 557255659 /nfs/dbraw/zinc/25/56/59/557255659.db2.gz RANVVZVVFBBCGF-FOKLQQMPSA-N -1 3 439.265 4.337 40 30 IIEBHM C=CCc1cc(CN2CCC(c3cc(=O)[n-]c(-c4ccccn4)n3)CC2)cc(OC)c1OC ZINC000072392875 568783449 /nfs/dbraw/zinc/78/34/49/568783449.db2.gz NKELMVJPVBMSIG-UHFFFAOYSA-N -1 3 446.551 4.370 40 30 IIEBHM CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Cl)ccc2[O-])C1=O ZINC000409054319 556938123 /nfs/dbraw/zinc/93/81/23/556938123.db2.gz FLDAFKRXIMYEPA-BOPFTXTBSA-N -1 3 443.908 4.216 40 30 IIEBHM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(O)cc3[O-])cc21 ZINC000409282128 557047471 /nfs/dbraw/zinc/04/74/71/557047471.db2.gz MNQLVQKVJZIOOK-UHFFFAOYSA-N -1 3 427.416 4.112 40 30 IIEBHM N#Cc1ccc(Cl)cc1NC(=O)CSc1n[n-]c(COc2ccc(Cl)cc2)n1 ZINC000014152734 557310117 /nfs/dbraw/zinc/31/01/17/557310117.db2.gz QNOSRBPUFFIKEZ-UHFFFAOYSA-N -1 3 434.308 4.293 40 30 IIEBHM CC(=O)c1cc([O-])ccc1C(C1C(=O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O ZINC000108169571 569284147 /nfs/dbraw/zinc/28/41/47/569284147.db2.gz XPQGGFWNVOJILS-NRFANRHFSA-N -1 3 426.509 4.454 40 30 IIEBHM N#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3[O-])n2-c2ccccc2)cc1 ZINC000409385654 569287631 /nfs/dbraw/zinc/28/76/31/569287631.db2.gz IUIPKDDVCRBSMV-UHFFFAOYSA-N -1 3 427.489 4.242 40 30 IIEBHM O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1cc(Br)c([O-])cc1O ZINC000408719496 556144723 /nfs/dbraw/zinc/14/47/23/556144723.db2.gz QKJRLHVBOUVJGP-MKMNVTDBSA-N -1 3 425.691 4.405 40 30 IIEBHM COc1cc(-c2nc3ccccn3c2/N=C/c2cc(OC)c(OC)c(OC)c2)ccc1[O-] ZINC000100476101 557262088 /nfs/dbraw/zinc/26/20/88/557262088.db2.gz ICSSVLUCAZBOIQ-AFUMVMLFSA-N -1 3 433.464 4.492 40 30 IIEBHM C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)cc1 ZINC000223962707 557394981 /nfs/dbraw/zinc/39/49/81/557394981.db2.gz CLCMWVCKQBLEBW-UHFFFAOYSA-N -1 3 426.469 4.444 40 30 IIEBHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)c(C)c2)cc1C ZINC000222810838 568662257 /nfs/dbraw/zinc/66/22/57/568662257.db2.gz XEOJEQOTPVBBOW-UHFFFAOYSA-N -1 3 449.532 4.302 40 30 IIEBHM CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(I)c1[O-] ZINC000010118756 569221261 /nfs/dbraw/zinc/22/12/61/569221261.db2.gz TXYBTTNDFBUGSV-KEBDBYFISA-N -1 3 430.673 4.173 40 30 IIEBHM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1[O-] ZINC000409327538 557061956 /nfs/dbraw/zinc/06/19/56/557061956.db2.gz UWJHVAZROQIQQL-UHFFFAOYSA-N -1 3 443.345 4.155 40 30 IIEBHM C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccccc1[O-])c1ccc([N+](=O)[O-])cc1 ZINC000059959499 557828167 /nfs/dbraw/zinc/82/81/67/557828167.db2.gz LNNIVMVKERMDRL-MQHZAWOVSA-N -1 3 430.464 4.068 40 30 IIEBHM C=CCOc1c(CN2CCC(c3cc(=O)[n-]c(-c4ccncc4)n3)CC2)cccc1OC ZINC000072392737 568783398 /nfs/dbraw/zinc/78/33/98/568783398.db2.gz KKKJTTOLOKKWHN-UHFFFAOYSA-N -1 3 432.524 4.197 40 30 IIEBHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C#N)cc2)cc1 ZINC000002453669 569305001 /nfs/dbraw/zinc/30/50/01/569305001.db2.gz WNFITYMNYKCNAY-SMIHKQSGSA-N -1 3 439.471 4.008 40 30 IIEBHM COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(OC(C)=O)c(OC)c2)ccc1[O-] ZINC000000805803 556696926 /nfs/dbraw/zinc/69/69/26/556696926.db2.gz ZRUBMBPHABORDV-AFUMVMLFSA-N -1 3 431.448 4.400 40 30 IIEBHM CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1[O-] ZINC000409039482 556928175 /nfs/dbraw/zinc/92/81/75/556928175.db2.gz GSUJSHHBIBERRS-SQFVCTCFSA-N -1 3 427.114 4.267 40 30 IIEBHM C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)c1 ZINC000223962791 557394994 /nfs/dbraw/zinc/39/49/94/557394994.db2.gz SHJUANQPJSNSMK-UHFFFAOYSA-N -1 3 426.469 4.444 40 30 IIEBHM COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)cc1 ZINC000224059882 557553222 /nfs/dbraw/zinc/55/32/22/557553222.db2.gz LMIGFZMFIUFXNQ-UHFFFAOYSA-N -1 3 435.505 4.123 40 30 IIEBHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)c1 ZINC000226083703 557804958 /nfs/dbraw/zinc/80/49/58/557804958.db2.gz MSOSDRXPQYTRSP-UHFFFAOYSA-N -1 3 449.532 4.188 40 30 IIEBHM CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Br)c([O-])c(OC)c3)S2)cc1 ZINC000100194632 568791590 /nfs/dbraw/zinc/79/15/90/568791590.db2.gz YDBXBIRHJHGKFL-MHWRWJLKSA-N -1 3 449.326 4.454 40 30 IIEBHM COc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)c([O-])c(OC)c2)S1 ZINC000408721690 556147595 /nfs/dbraw/zinc/14/75/95/556147595.db2.gz XDGDRLRJZACCER-DHDCSXOGSA-N -1 3 435.299 4.064 40 30 IIEBHM CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(/C=N/[O-])c2ccccc21 ZINC000408729789 556161776 /nfs/dbraw/zinc/16/17/76/556161776.db2.gz DBPYZHYSTABRBI-CGLYZJLBSA-N -1 3 438.483 4.096 40 30 IIEBHM COc1cc(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c([N+](=O)[O-])cc1[O-] ZINC000408730110 556176850 /nfs/dbraw/zinc/17/68/50/556176850.db2.gz NJPPXHPFKRGQEW-QFSHWATDSA-N -1 3 427.232 4.330 40 30 IIEBHM [O-]c1ccc(/C=N\c2cccc(I)c2)cc1I ZINC000408911001 556888019 /nfs/dbraw/zinc/88/80/19/556888019.db2.gz YAKCTRXNEJQFGP-PXNMLYILSA-N -1 3 449.029 4.352 40 30 IIEBHM Cc1ccc2nc(NCCC[N-]S(=O)(=O)c3ccccc3C(F)(F)F)c(C#N)cc2c1 ZINC000035313094 526253843 /nfs/dbraw/zinc/25/38/43/526253843.db2.gz UEAKTGHKCBAKDY-UHFFFAOYSA-N -1 3 448.470 4.214 40 30 IIEBHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccccc3Cl)nc(N3CCCC3)n2)cc1 ZINC000008872746 556230011 /nfs/dbraw/zinc/23/00/11/556230011.db2.gz VEKUIHSVOVRBMM-XKZIYDEJSA-N -1 3 438.879 4.223 40 30 IIEBHM COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(Br)c([O-])c(OC)c2)S1 ZINC000408862787 556872725 /nfs/dbraw/zinc/87/27/25/556872725.db2.gz MFETWNKCADRLCY-SXGWCWSVSA-N -1 3 449.326 4.372 40 30 IIEBHM COCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c([O-])c(OC)c2)C2=C1CCCC2=O ZINC000408895479 556880932 /nfs/dbraw/zinc/88/09/32/556880932.db2.gz HVMAJGBWVCIKEF-UHFFFAOYSA-N -1 3 431.916 4.114 40 30 IIEBHM COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)ccc1[O-] ZINC000408977905 556907110 /nfs/dbraw/zinc/90/71/10/556907110.db2.gz ZAUZXFQFWMYHJI-BHGWPJFGSA-N -1 3 446.419 4.411 40 30 IIEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OC)c1OCc1ccccc1F ZINC000409081809 556947600 /nfs/dbraw/zinc/94/76/00/556947600.db2.gz IBIGMVDJKMCSDO-UDWIEESQSA-N -1 3 440.496 4.248 40 30 IIEBHM O=C(COc1c(Br)cc(/C=N\[O-])cc1Br)Nc1ccccc1 ZINC000409267609 557039581 /nfs/dbraw/zinc/03/95/81/557039581.db2.gz ONUQHPJQYVJDGQ-LSCVHKIXSA-N -1 3 428.080 4.037 40 30 IIEBHM Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2cc(Br)ccc2[O-])S1 ZINC000408752981 556231532 /nfs/dbraw/zinc/23/15/32/556231532.db2.gz MSXRZMQLPFJRBO-OVCLIPMQSA-N -1 3 434.271 4.263 40 30 IIEBHM COc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)c([O-])c(OC)c3)S2)cc1 ZINC000016440260 556607573 /nfs/dbraw/zinc/60/75/73/556607573.db2.gz YTWIRGUKSGAOAG-OQLLNIDSSA-N -1 3 435.299 4.064 40 30 IIEBHM CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(Br)cc1[O-] ZINC000409042129 556929500 /nfs/dbraw/zinc/92/95/00/556929500.db2.gz BLIDOBWNZKZUKU-SQFVCTCFSA-N -1 3 427.114 4.267 40 30 IIEBHM CC(C)/N=C1\S/C(=C/c2ccc([O-])c(I)c2)C(=O)N1C(C)C ZINC000409208644 556997756 /nfs/dbraw/zinc/99/77/56/556997756.db2.gz DFXYLDVKBWDNHX-QWTILCQQSA-N -1 3 430.311 4.086 40 30 IIEBHM CCN(CC)c1ccc(/C=N/N=C2/SC(CC(=O)[O-])C(=O)N2c2ccc(C)cc2)cc1 ZINC000059475408 557824656 /nfs/dbraw/zinc/82/46/56/557824656.db2.gz POVBGMRVWIGWNR-LYZKCDNOSA-N -1 3 438.553 4.154 40 30 IIEBHM C=C(C)[C@@H](O)Cc1c2c(c3occ(-c4ccc(O)cc4O)c([O-])c-3c1=O)C=CC(C)(C)O2 ZINC000225461314 560043172 /nfs/dbraw/zinc/04/31/72/560043172.db2.gz RXHIWXYUYMRPNR-SFHVURJKSA-N -1 3 436.460 4.241 40 30 biogenic,in-vitro IIEBHM C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1cc(Cl)c([O-])c(OCC)c1 ZINC000261361601 569315488 /nfs/dbraw/zinc/31/54/88/569315488.db2.gz AFYLBUVVMOVQTO-LJQANCHMSA-O -1 3 443.936 4.145 40 30 IIEBHM COc1ccccc1N1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000066091549 524533297 /nfs/dbraw/zinc/53/32/97/524533297.db2.gz KYIGIDXADYNZPZ-NRFANRHFSA-N -1 3 430.416 4.386 40 30 IIEBHM CCN(CC)c1nc(N=NC=CCc2ccccc2)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000014920306 556458765 /nfs/dbraw/zinc/45/87/65/556458765.db2.gz OCAQREHWXGUBKZ-IIXAAWDWSA-N -1 3 432.488 4.481 40 30 IIEBHM COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000408895541 556880900 /nfs/dbraw/zinc/88/09/00/556880900.db2.gz ICNGKJODFZPURL-UHFFFAOYSA-N -1 3 432.314 4.207 40 30 IIEBHM Cc1ccc(N=C2NC(=O)/C(=C/c3ccc([O-])c(I)c3)S2)cc1 ZINC000408905615 556884120 /nfs/dbraw/zinc/88/41/20/556884120.db2.gz ZWAPHAMFLQOEBP-DHDCSXOGSA-N -1 3 436.274 4.197 40 30 IIEBHM Cc1cccc(C(=O)N2NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@@]2(O)C(C)(C)C)c1[O-] ZINC000408927479 556893202 /nfs/dbraw/zinc/89/32/02/556893202.db2.gz XABKJYRBKREHKQ-OAHLLOKOSA-N -1 3 444.347 4.470 40 30 IIEBHM CCOc1cc(/C=N/NCc2ccccc2Cl)cc(I)c1[O-] ZINC000008811383 557144362 /nfs/dbraw/zinc/14/43/62/557144362.db2.gz QMSRGRNVZBTUOK-DJKKODMXSA-N -1 3 430.673 4.173 40 30 IIEBHM N#Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000017750286 569265132 /nfs/dbraw/zinc/26/51/32/569265132.db2.gz KYALBPLGYULVJR-BHIFYINESA-N -1 3 429.863 4.263 40 30 IIEBHM C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3F)cc2)cc1 ZINC000224562643 556636059 /nfs/dbraw/zinc/63/60/59/556636059.db2.gz HGPVLUFJEJQVIQ-UHFFFAOYSA-N -1 3 426.469 4.444 40 30 IIEBHM CCOc1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)NC2=O)cc(Br)c1[O-] ZINC000072341368 520630880 /nfs/dbraw/zinc/63/08/80/520630880.db2.gz UETSWBJJUDBBAF-YBEGLDIGSA-N -1 3 449.326 4.454 40 30 IIEBHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C#N)cc2)cc1 ZINC000101190501 556757912 /nfs/dbraw/zinc/75/79/12/556757912.db2.gz WNFITYMNYKCNAY-VXNXHJTFSA-N -1 3 439.471 4.008 40 30 IIEBHM CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1[O-] ZINC000409294826 557050814 /nfs/dbraw/zinc/05/08/14/557050814.db2.gz MZINCRATEDMQOH-UHFFFAOYSA-N -1 3 436.693 4.107 40 30 IIEBHM N#Cc1cnc([N-]c2cccc([C@H]3CCCN3Cc3cccn3-c3ccccn3)n2)s1 ZINC000585293041 569583117 /nfs/dbraw/zinc/58/31/17/569583117.db2.gz CPSHLOMBBRZAMI-HXUWFJFHSA-N -1 3 427.537 4.676 40 30 IIEBHM COc1cc(C=NNc2nc3ccccc3s2)cc(I)c1[O-] ZINC000031939367 569584157 /nfs/dbraw/zinc/58/41/57/569584157.db2.gz ZIJWYVIECFQFGW-IUXPMGMMSA-N -1 3 425.251 4.061 40 30 IIEBHM C=CCc1cc(CN2CCC[C@H](c3cc(=O)[n-]c(-c4cccnc4)n3)C2)cc(OCC)c1O ZINC000057760535 519129255 /nfs/dbraw/zinc/12/92/55/519129255.db2.gz LUWQUQOKXJRIJF-NRFANRHFSA-N -1 3 446.551 4.044 40 30 IIEBHM COCCN1C(=O)/C(=C\c2cc(Br)ccc2[O-])S/C1=N\c1ccccc1 ZINC000100275205 523787332 /nfs/dbraw/zinc/78/73/32/523787332.db2.gz GAUYFYGCKDCHNO-CUNGHOPLSA-N -1 3 433.327 4.405 40 30 IIEBHM [O-]c1ccc(/C=N\c2ccccc2I)cc1I ZINC000408963770 556901993 /nfs/dbraw/zinc/90/19/93/556901993.db2.gz PDSHEEBFKSNURH-PXNMLYILSA-N -1 3 449.029 4.352 40 30 IIEBHM COc1cc(/C=N\[O-])cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000409255297 557034673 /nfs/dbraw/zinc/03/46/73/557034673.db2.gz HAIYMISNMXDCML-ZBKNUEDVSA-N -1 3 427.682 4.245 40 30 IIEBHM CC[C@@H]1CS/C(=N\c2ccc(Cl)cc2)N1C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000009963425 569298673 /nfs/dbraw/zinc/29/86/73/569298673.db2.gz ZJURKXGKJRGYNZ-LYYOGKFUSA-N -1 3 442.972 4.491 40 30 IIEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000409077729 556944278 /nfs/dbraw/zinc/94/42/78/556944278.db2.gz FPTLPXCUTVBKBV-FYJGNVAPSA-N -1 3 436.533 4.418 40 30 IIEBHM CCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)C1(/C=N/[O-])c3ccccc3C2c2ccccc21 ZINC000408729790 556162506 /nfs/dbraw/zinc/16/25/06/556162506.db2.gz DBPYZHYSTABRBI-FYKNVYQJSA-N -1 3 438.483 4.096 40 30 IIEBHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccccc3F)nc(N3CCCCC3)n2)cc1 ZINC000014920582 556458720 /nfs/dbraw/zinc/45/87/20/556458720.db2.gz NCAKKRRSXVGZQB-UCQKPKSFSA-N -1 3 436.451 4.099 40 30 IIEBHM CCOc1cc(/C=N/[O-])cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1 ZINC000409220131 557010247 /nfs/dbraw/zinc/01/02/47/557010247.db2.gz UQVHUIGJRALXNQ-AWQFTUOYSA-N -1 3 427.682 4.327 40 30 IIEBHM C=CCc1cc(CN2CCC(c3cc(=O)[n-]c(-c4cccnc4)n3)CC2)cc(OC)c1OC ZINC000072392806 568783417 /nfs/dbraw/zinc/78/34/17/568783417.db2.gz RHMOCIQZNBUKPQ-UHFFFAOYSA-N -1 3 446.551 4.370 40 30 IIEBHM COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Br)c1[O-] ZINC000409160039 569286920 /nfs/dbraw/zinc/28/69/20/569286920.db2.gz SDIGWALUQLHZOM-LZYBPNLTSA-N -1 3 445.294 4.271 40 30 IIEBHM C=CCn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1ccccc1[O-] ZINC000408598736 555957136 /nfs/dbraw/zinc/95/71/36/555957136.db2.gz AIDXOPCPJLYFAV-UHFFFAOYSA-N -1 3 432.452 4.169 40 30 IIEBHM C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccccc1[O-])c1ccc([N+](=O)[O-])cc1 ZINC000059959501 557828124 /nfs/dbraw/zinc/82/81/24/557828124.db2.gz LNNIVMVKERMDRL-IOCYEQIYSA-N -1 3 430.464 4.068 40 30 IIEBHM Cc1sc([N-]C(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000008831552 569290895 /nfs/dbraw/zinc/29/08/95/569290895.db2.gz MMMDAHPENZLKSS-UHFFFAOYSA-N -1 3 443.554 4.262 40 30 IIEBHM COc1ccc(C=C2SC(=N[N-]c3nc(-c4ccccc4)cs3)NC2=O)cc1OC ZINC000005851692 556067874 /nfs/dbraw/zinc/06/78/74/556067874.db2.gz UTQSUAZAWYRLIC-WQRHYEAKSA-N -1 3 438.534 4.414 40 30 IIEBHM O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1Cl)C1(/C=N/[O-])c3ccccc3C2c2ccccc21 ZINC000408731594 556187575 /nfs/dbraw/zinc/18/75/75/556187575.db2.gz NUNVTOGUQGYNJV-JMMNWGDJSA-N -1 3 428.875 4.351 40 30 IIEBHM Cc1ccc(SCc2cc(=O)[n-]c(NC(=N)Nc3ccccc3C(F)(F)F)n2)cc1 ZINC000013634101 556540208 /nfs/dbraw/zinc/54/02/08/556540208.db2.gz CXOHENCTKHQBTD-UHFFFAOYSA-N -1 3 433.459 4.448 40 30 IIEBHM Cc1ccccc1N=C1NC(=O)/C(=C/c2ccc([O-])c(I)c2)S1 ZINC000408962402 556901354 /nfs/dbraw/zinc/90/13/54/556901354.db2.gz IDBGNXDWOPJTLB-DHDCSXOGSA-N -1 3 436.274 4.197 40 30 IIEBHM Cc1ccc(NC(=O)COc2c(Br)cc(/C=N/[O-])cc2Br)cc1 ZINC000409223079 557017641 /nfs/dbraw/zinc/01/76/41/557017641.db2.gz GJADSFFVVSWRPS-UFWORHAWSA-N -1 3 442.107 4.346 40 30 IIEBHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)cc1C ZINC000226085224 557804984 /nfs/dbraw/zinc/80/49/84/557804984.db2.gz PJJNGBLKGGNOLI-UHFFFAOYSA-N -1 3 449.532 4.188 40 30 IIEBHM O=C(CSc1nc2ccc(/N=C/c3ccccc3[O-])cc2s1)NC[C@@H]1CCCO1 ZINC000059474827 557824485 /nfs/dbraw/zinc/82/44/85/557824485.db2.gz KBGYOKBTPRVYEB-RSFOSLOZSA-N -1 3 427.551 4.140 40 30 IIEBHM C=C(C)Cn1c(SCC(=O)Nc2ccccc2[O-])nc2sc3c(c2c1=O)CCCC3 ZINC000013566209 518640426 /nfs/dbraw/zinc/64/04/26/518640426.db2.gz OMFPPNCWPOAUJY-UHFFFAOYSA-N -1 3 441.578 4.349 40 30 IIEBHM CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc([O-])c(Br)c1 ZINC000408847108 556869178 /nfs/dbraw/zinc/86/91/78/556869178.db2.gz ZPTCZYCQDFQYLD-GOSISDBHSA-N -1 3 440.293 4.286 40 30 IIEBHM C=CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccccc1[O-] ZINC000409411387 557104417 /nfs/dbraw/zinc/10/44/17/557104417.db2.gz HMKVLERFHWFPIZ-UHFFFAOYSA-N -1 3 445.888 4.129 40 30 IIEBHM COc1cc(CN=Nc2oc(-c3ccc(C)cc3)nc2C#N)cc(Br)c1[O-] ZINC000009223322 569294564 /nfs/dbraw/zinc/29/45/64/569294564.db2.gz SULVDJTWMGSYFV-LSHDLFTRSA-N -1 3 427.258 4.444 40 30 IIEBHM C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccccc1[O-] ZINC000409412718 557109115 /nfs/dbraw/zinc/10/91/15/557109115.db2.gz ZJJNMSIVWJKXFR-UHFFFAOYSA-N -1 3 445.888 4.129 40 30 IIEBHM COc1c(F)c(F)c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCC3)c(F)c1F ZINC000014270057 557429359 /nfs/dbraw/zinc/42/93/59/557429359.db2.gz PNPCMYOZEMMQFK-UHFFFAOYSA-N -1 3 443.447 4.190 40 30 IIEBHM CC(=O)c1ccc(N2N=C(C)C(=Cc3c(C)c(C#N)c4nc5ccccc5n4c3[O-])C2=O)cc1 ZINC000016249435 568874878 /nfs/dbraw/zinc/87/48/78/568874878.db2.gz CTVKDALECRWCES-UDWIEESQSA-N -1 3 449.470 4.382 40 30 IIEBHM O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1ccc([O-])c(I)c1 ZINC000000975921 556761892 /nfs/dbraw/zinc/76/18/92/556761892.db2.gz LKUBQXGNDBJDKL-ZSOIEALJSA-N -1 3 440.237 4.028 40 30 IIEBHM C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccccc1[O-] ZINC000409411351 557104143 /nfs/dbraw/zinc/10/41/43/557104143.db2.gz GRYFBKGLMBULMO-UHFFFAOYSA-N -1 3 445.342 4.330 40 30 IIEBHM CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Br)cc(OC)c2[O-])cc1 ZINC000017099981 557483925 /nfs/dbraw/zinc/48/39/25/557483925.db2.gz KYKFAEXPKOEGME-KEBDBYFISA-N -1 3 436.331 4.137 40 30 IIEBHM CCOc1cc(/C=N\[O-])cc(Br)c1OCC(=O)Nc1ccccc1Cl ZINC000409262358 557040864 /nfs/dbraw/zinc/04/08/64/557040864.db2.gz ICXIRTHDTKOEEN-UKWGHVSLSA-N -1 3 427.682 4.327 40 30 IIEBHM N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)c1 ZINC000222701264 568658367 /nfs/dbraw/zinc/65/83/67/568658367.db2.gz UVJNMJGYFHXJAD-UHFFFAOYSA-N -1 3 441.896 4.030 40 30 IIEBHM C=CCn1c(SCC(=O)Nc2ccccc2OC(F)F)nnc1-c1ccccc1[O-] ZINC000408599928 555958641 /nfs/dbraw/zinc/95/86/41/555958641.db2.gz OVJIXCWVCCPTKR-UHFFFAOYSA-N -1 3 432.452 4.169 40 30 IIEBHM [O-]c1ccc(/C=N\c2ccc(I)cc2)cc1I ZINC000408905342 556883830 /nfs/dbraw/zinc/88/38/30/556883830.db2.gz XNQDUXQALHINFV-PXNMLYILSA-N -1 3 449.029 4.352 40 30 IIEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000409083352 556948107 /nfs/dbraw/zinc/94/81/07/556948107.db2.gz OBPTXDHYOFWDCA-UDWIEESQSA-N -1 3 440.496 4.248 40 30 IIEBHM CN(C)c1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c([O-])c1 ZINC000409298532 557055011 /nfs/dbraw/zinc/05/50/11/557055011.db2.gz OLRQOSOWQXFUQH-UHFFFAOYSA-N -1 3 443.345 4.110 40 30 IIEBHM CCN(CC)c1ccc(/C=N/N=C2/SC(CC(=O)[O-])C(=O)N2c2ccc(C)cc2)cc1 ZINC000059475407 557824687 /nfs/dbraw/zinc/82/46/87/557824687.db2.gz POVBGMRVWIGWNR-GPKPILFNSA-N -1 3 438.553 4.154 40 30 IIEBHM N#Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C([O-])=C3ON2c2ccccc2)cc1 ZINC000017782594 569265354 /nfs/dbraw/zinc/26/53/54/569265354.db2.gz CDNPVAMMBPNUFP-BHIFYINESA-N -1 3 429.863 4.263 40 30 IIEBHM C=CCc1cc(CN2CCC[C@@H](c3cc(=O)[n-]c(-c4cccnc4)n3)C2)cc(OCC)c1O ZINC000057760539 519129796 /nfs/dbraw/zinc/12/97/96/519129796.db2.gz LUWQUQOKXJRIJF-OAQYLSRUSA-N -1 3 446.551 4.044 40 30 IIEBHM O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1Cl)C1c3ccccc3C2(/C=N/[O-])c2ccccc21 ZINC000408731586 556187597 /nfs/dbraw/zinc/18/75/97/556187597.db2.gz NUNVTOGUQGYNJV-CZZOAKTLSA-N -1 3 428.875 4.351 40 30 IIEBHM C/C(=N/N=C1/SC(CC(=O)[O-])C(=O)N1c1ccccc1)c1ccc(Br)cc1 ZINC000009189453 556252238 /nfs/dbraw/zinc/25/22/38/556252238.db2.gz UMKNCYBTCPJJBC-AFDXKWORSA-N -1 3 446.326 4.152 40 30 IIEBHM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1[O-] ZINC000409310942 557057507 /nfs/dbraw/zinc/05/75/07/557057507.db2.gz XMIZQROKLYTDGO-CYBMUJFWSA-N -1 3 443.345 4.326 40 30 IIEBHM CCOc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(/C=N/[O-])c3ccccc3C2c2ccccc21 ZINC000408729792 556162394 /nfs/dbraw/zinc/16/23/94/556162394.db2.gz DBPYZHYSTABRBI-OSCMMYHMSA-N -1 3 438.483 4.096 40 30 IIEBHM CCN1C(=O)/C(=C\c2cc(Cl)c([O-])c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408905655 556884178 /nfs/dbraw/zinc/88/41/78/556884178.db2.gz BXFDPPYVVZMHPB-ZRXYRDEMSA-N -1 3 446.912 4.465 40 30 IIEBHM Cc1ccccc1NC(=O)COc1c(Br)cc(/C=N\[O-])cc1Br ZINC000409258779 557036246 /nfs/dbraw/zinc/03/62/46/557036246.db2.gz VIGWJXPEBZTOSO-UWVJOHFNSA-N -1 3 442.107 4.346 40 30 IIEBHM Cc1cccc(NC(=O)COc2c(Br)cc(/C=N\[O-])cc2Br)c1 ZINC000409267990 557039813 /nfs/dbraw/zinc/03/98/13/557039813.db2.gz XOLGGAFTOXPNEN-UWVJOHFNSA-N -1 3 442.107 4.346 40 30 IIEBHM O=C(CSc1nc2ccc(/N=C/c3ccccc3[O-])cc2s1)NC[C@H]1CCCO1 ZINC000059474828 557824432 /nfs/dbraw/zinc/82/44/32/557824432.db2.gz KBGYOKBTPRVYEB-CNPYVQQSSA-N -1 3 427.551 4.140 40 30 IIEBHM N#Cc1c2c(sc1NC(=O)CSc1n[n-]c(COc3ccccc3F)n1)CCCC2 ZINC000409384866 569287705 /nfs/dbraw/zinc/28/77/05/569287705.db2.gz GBUGHHCANGOIOE-UHFFFAOYSA-N -1 3 443.529 4.066 40 30 IIEBHM COc1cc(-c2nc3ccccn3c2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)ccc1[O-] ZINC000000808997 555560247 /nfs/dbraw/zinc/56/02/47/555560247.db2.gz PWMAPQSFNIUCCN-FOKLQQMPSA-N -1 3 432.392 4.103 40 30 IIEBHM COC(=O)c1c(F)c(F)c([N-]c2c(F)c(F)c(C(=O)OC)c(F)c2F)c(F)c1F ZINC000001678673 555709238 /nfs/dbraw/zinc/70/92/38/555709238.db2.gz VQLKGAKJCMHSJJ-UHFFFAOYSA-N -1 3 429.219 4.116 40 30 IIEBHM CCOc1cc(Br)cc(C=Nc2ccc(NC(=S)NC(C)=O)cc2)c1[O-] ZINC000016688210 556626105 /nfs/dbraw/zinc/62/61/05/556626105.db2.gz WFHKUDYJSYTCKD-KEBDBYFISA-N -1 3 436.331 4.137 40 30 IIEBHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)c1 ZINC000222695136 557375181 /nfs/dbraw/zinc/37/51/81/557375181.db2.gz XAPPVSOLMJUGDI-UHFFFAOYSA-N -1 3 449.532 4.188 40 30 IIEBHM O=S(=O)(N=C(Nc1ccc([O-])c(Br)c1)c1ccccc1)c1ccccc1 ZINC000006133256 568844998 /nfs/dbraw/zinc/84/49/98/568844998.db2.gz JBISGLFKHFHSHZ-UHFFFAOYSA-N -1 3 431.311 4.402 40 30 IIEBHM C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)cc1 ZINC000408694451 556096558 /nfs/dbraw/zinc/09/65/58/556096558.db2.gz HLLLMFNOTNITDL-UHFFFAOYSA-N -1 3 438.505 4.313 40 30 IIEBHM N#CCc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(Cl)c2)cc1 ZINC000030850262 556508662 /nfs/dbraw/zinc/50/86/62/556508662.db2.gz PRAJJMANPIFIJY-UHFFFAOYSA-N -1 3 425.897 4.459 40 30 IIEBHM CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc([O-])c(Br)c1 ZINC000408847113 556869157 /nfs/dbraw/zinc/86/91/57/556869157.db2.gz ZPTCZYCQDFQYLD-SFHVURJKSA-N -1 3 440.293 4.286 40 30 IIEBHM CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Cl)ccc2[O-])C1=O ZINC000409007802 556916758 /nfs/dbraw/zinc/91/67/58/556916758.db2.gz RSMUKQRRUFZOCC-BOPFTXTBSA-N -1 3 443.908 4.216 40 30 IIEBHM C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1cc(Cl)c([O-])c(OCC)c1 ZINC000261361595 557125815 /nfs/dbraw/zinc/12/58/15/557125815.db2.gz AFYLBUVVMOVQTO-IBGZPJMESA-O -1 3 443.936 4.145 40 30 IIEBHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCS/C1=N\c1ccccc1Cl ZINC000102905743 568890130 /nfs/dbraw/zinc/89/01/30/568890130.db2.gz YUXLDSUYVWQDAU-DAFNUICNSA-N -1 3 428.945 4.103 40 30 IIEBHM CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(/C=N/[O-])c3ccccc3C2c2ccccc21 ZINC000408729791 556162414 /nfs/dbraw/zinc/16/24/14/556162414.db2.gz DBPYZHYSTABRBI-JWWWYMHVSA-N -1 3 438.483 4.096 40 30 IIEBHM O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1Cl)C1(/C=N/[O-])c3ccccc3C2c2ccccc21 ZINC000408731589 556187463 /nfs/dbraw/zinc/18/74/63/556187463.db2.gz NUNVTOGUQGYNJV-DZJIBCRWSA-N -1 3 428.875 4.351 40 30 IIEBHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(C#N)cc2)cc1 ZINC000013788360 556736879 /nfs/dbraw/zinc/73/68/79/556736879.db2.gz WNFITYMNYKCNAY-SGNDLWITSA-N -1 3 439.471 4.008 40 30 IIEBHM CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000408879177 556876118 /nfs/dbraw/zinc/87/61/18/556876118.db2.gz BYUGUUDUAJBTQS-SFHVURJKSA-N -1 3 425.868 4.186 40 30 IIEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OC)c1OCc1cccc(F)c1 ZINC000409087555 556950829 /nfs/dbraw/zinc/95/08/29/556950829.db2.gz BPPVWZLVJFQUQV-UDWIEESQSA-N -1 3 440.496 4.248 40 30 IIEBHM C=CCc1cc(CN2CCC(c3cc(=O)[n-]c(-c4ccccn4)n3)CC2)cc(OC)c1O ZINC000072392868 568783391 /nfs/dbraw/zinc/78/33/91/568783391.db2.gz XJQHAYOHVMBVIA-UHFFFAOYSA-N -1 3 432.524 4.067 40 30 IIEBHM COC(=O)c1sc([N-]C(=S)NC(=O)C(c2ccccc2)c2ccccc2)c(C#N)c1C ZINC000016249637 568874964 /nfs/dbraw/zinc/87/49/64/568874964.db2.gz FFPQPAQMZXJGGL-UHFFFAOYSA-N -1 3 449.557 4.360 40 30 IIEBHM N#Cc1cnc([N-]c2cccc([C@@H]3CCCN3Cc3cccn3-c3ccccn3)n2)s1 ZINC000585293040 569583060 /nfs/dbraw/zinc/58/30/60/569583060.db2.gz CPSHLOMBBRZAMI-FQEVSTJZSA-N -1 3 427.537 4.676 40 30 IIEBHM C=CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1 ZINC000408693376 556098753 /nfs/dbraw/zinc/09/87/53/556098753.db2.gz QVPJLEFMFVMHPT-UHFFFAOYSA-N -1 3 444.553 4.077 40 30 IIEBHM CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000408879172 556876110 /nfs/dbraw/zinc/87/61/10/556876110.db2.gz BYUGUUDUAJBTQS-GOSISDBHSA-N -1 3 425.868 4.186 40 30 IIEBHM Cc1cccc(N=C2NC(=O)/C(=C/c3ccc([O-])c(I)c3)S2)c1 ZINC000408904082 556883706 /nfs/dbraw/zinc/88/37/06/556883706.db2.gz DLIMDINCUPNJHF-DHDCSXOGSA-N -1 3 436.274 4.197 40 30 IIEBHM O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(/N=C/c2cccc([O-])c2)nn1-c1ccccc1 ZINC000100463590 557029016 /nfs/dbraw/zinc/02/90/16/557029016.db2.gz JSGLYOGSZOFQLF-BUVRLJJBSA-N -1 3 427.420 4.489 40 30 IIEBHM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1[O-] ZINC000409310945 557057553 /nfs/dbraw/zinc/05/75/53/557057553.db2.gz XMIZQROKLYTDGO-ZDUSSCGKSA-N -1 3 443.345 4.326 40 30 IIEBHM C=C(C)[C@H](O)Cc1c2c(c3occ(-c4ccc(O)cc4O)c([O-])c-3c1=O)C=CC(C)(C)O2 ZINC000225461279 560043437 /nfs/dbraw/zinc/04/34/37/560043437.db2.gz RXHIWXYUYMRPNR-GOSISDBHSA-N -1 3 436.460 4.241 40 30 biogenic,in-vitro IIEBHM CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1[O-] ZINC000059484728 557825503 /nfs/dbraw/zinc/82/55/03/557825503.db2.gz CTOYTDCFWZMYNE-WSDLNYQXSA-N -1 3 430.302 4.102 40 30 IIEBHM CC(=O)c1cc([O-])ccc1C(C1C(=O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O ZINC000108169574 569284135 /nfs/dbraw/zinc/28/41/35/569284135.db2.gz XPQGGFWNVOJILS-OAQYLSRUSA-N -1 3 426.509 4.454 40 30 IIEBHM