smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1C(=O)N(c2ccccc2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1cccs1 ZINC000001438364 555697155 /nfs/dbraw/zinc/69/71/55/555697155.db2.gz UVMGNALPYQAUAJ-SFHVURJKSA-N -1 1 440.318 5.294 40 30 IKEBMM O=C(c1cccs1)C1=C([O-])C(=O)N(c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000001438364 555697157 /nfs/dbraw/zinc/69/71/57/555697157.db2.gz UVMGNALPYQAUAJ-SFHVURJKSA-N -1 1 440.318 5.294 40 30 IKEBMM O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1cc(Cl)c([O-])c(Br)c1 ZINC000009323671 556281453 /nfs/dbraw/zinc/28/14/53/556281453.db2.gz DOKHPVQVRWUBOO-CGOBSMCZSA-N -1 1 438.587 5.181 40 30 IKEBMM CCN1C(=O)/C(=C/c2ccc([O-])c(Cl)c2)S/C1=N/c1ccc(N2CCCCC2)cc1 ZINC000408930486 556523625 /nfs/dbraw/zinc/52/36/25/556523625.db2.gz XQVIWNWLIKWCQJ-VLYZUMCXSA-N -1 1 441.984 5.660 40 30 IKEBMM Cc1cc(Cl)c([O-])c(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1 ZINC000032111997 556530911 /nfs/dbraw/zinc/53/09/11/556530911.db2.gz YZTHDWLHXRZHPY-XODNFHPESA-N -1 1 447.321 7.719 40 30 IKEBMM Cc1cc(Cl)c([O-])c(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1 ZINC000032114982 556531136 /nfs/dbraw/zinc/53/11/36/556531136.db2.gz IOQIWNPEWBRBSI-JQAMDZJQSA-N -1 1 433.241 6.844 40 30 IKEBMM COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc(Cl)c1[O-] ZINC000408939289 556537748 /nfs/dbraw/zinc/53/77/48/556537748.db2.gz MGVBRIPYDRSOKU-BXYIYPKISA-N -1 1 444.962 6.940 40 30 IKEBMM Cc1cc(Br)c([O-])c(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1 ZINC000016267119 556595619 /nfs/dbraw/zinc/59/56/19/556595619.db2.gz KFZFBUKCLKMSKN-BHGWPJFGSA-N -1 1 443.263 5.069 40 30 IKEBMM N#CC(N=Nc1cccc(C(F)(F)F)c1)=N[N-]c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000016399228 556605269 /nfs/dbraw/zinc/60/52/69/556605269.db2.gz POURWCQMABBBRZ-YNWJTUIPSA-N -1 1 430.268 5.665 40 30 IKEBMM C=C(C)COc1cccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)c1 ZINC000224563973 556636075 /nfs/dbraw/zinc/63/60/75/556636075.db2.gz XNJXODZWHQJYBW-UHFFFAOYSA-N -1 1 436.533 5.003 40 30 IKEBMM C=C(C)COc1cccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)c1 ZINC000224564114 556636351 /nfs/dbraw/zinc/63/63/51/556636351.db2.gz SSECLKUOCVAZEX-UHFFFAOYSA-N -1 1 436.533 5.003 40 30 IKEBMM N#Cc1ccccc1COc1ccc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCC4)cc1 ZINC000408991674 556708716 /nfs/dbraw/zinc/70/87/16/556708716.db2.gz QWSDCXDBCZFEFB-UHFFFAOYSA-N -1 1 427.529 5.783 40 30 IKEBMM CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc(Cl)c1[O-] ZINC000408940644 556896611 /nfs/dbraw/zinc/89/66/11/556896611.db2.gz OIIFMJABSPBYFX-QFCIWXFXSA-N -1 1 444.962 7.021 40 30 IKEBMM COc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCC4)ccc1OCc1ccccc1C#N ZINC000408733849 557143367 /nfs/dbraw/zinc/14/33/67/557143367.db2.gz BDIQBRBANMJIHE-UHFFFAOYSA-N -1 1 443.528 5.402 40 30 IKEBMM O=C1/C(=C/c2ccc([O-])c(Cl)c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 ZINC000408767487 557189420 /nfs/dbraw/zinc/18/94/20/557189420.db2.gz LGNJXOFSTRGEKY-PZFZXBCHSA-N -1 1 434.948 5.718 40 30 IKEBMM CCCCCCCCCCc1c(C)nc(Nc2nc(C)c3cc(OC)ccc3n2)[n-]c1=O ZINC000102241475 557300581 /nfs/dbraw/zinc/30/05/81/557300581.db2.gz OXIDXMADHDNRSN-UHFFFAOYSA-N -1 1 437.588 5.765 40 30 IKEBMM C=CC(C)(C)c1cc([C@H]2COc3cc([O-])c(CC=C(C)C)c(O)c3C2=O)c(OC)cc1O ZINC000015121009 560228772 /nfs/dbraw/zinc/22/87/72/560228772.db2.gz UTHDGFYWNZCMEW-QGZVFWFLSA-N -1 1 438.520 5.143 40 30 biogenic,in-vitro IKEBMM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000027061687 568894929 /nfs/dbraw/zinc/89/49/29/568894929.db2.gz DKMODKNHXDWNDZ-FQEVSTJZSA-N -1 1 439.920 5.501 40 30 IKEBMM Cc1cc(Br)c([O-])c(/C=N/c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1 ZINC000038179859 569262192 /nfs/dbraw/zinc/26/21/92/569262192.db2.gz JZJDOJRXNXMHBO-WYMPLXKRSA-N -1 1 443.728 6.119 40 30 IKEBMM O=C(c1cccs1)C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccc(Cl)cc1Cl ZINC000085409838 526834288 /nfs/dbraw/zinc/83/42/88/526834288.db2.gz REPMWPWILFOHQX-AWEZNQCLSA-N -1 1 437.329 5.294 40 30 IKEBMM COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc(Cl)c1[O-] ZINC000408939297 556537813 /nfs/dbraw/zinc/53/78/13/556537813.db2.gz MGVBRIPYDRSOKU-YFEJFNSASA-N -1 1 444.962 6.940 40 30 IKEBMM COc1ccc(O)c(/C(CCCCCCCC/C(=N\O)c2cc(OC)ccc2O)=N/[O-])c1 ZINC000016215177 556591589 /nfs/dbraw/zinc/59/15/89/556591589.db2.gz BZKIPGUMZWNUNO-CDTUYSNOSA-N -1 1 444.528 5.293 40 30 IKEBMM CCCCCOc1ccc(S(=O)(=O)[N-]c2ccccc2/C(=N/O)c2ccccc2)cc1 ZINC000100930315 556611673 /nfs/dbraw/zinc/61/16/73/556611673.db2.gz RWAHGZCXVIGHCG-OCOZRVBESA-N -1 1 438.549 5.283 40 30 IKEBMM CCOc1cc(/C=N/c2c(-c3ccc(O)c(OC)c3)nc3ccccn32)cc(Cl)c1[O-] ZINC000408975581 556615648 /nfs/dbraw/zinc/61/56/48/556615648.db2.gz NLEYZTUVMFKEGY-DHRITJCHSA-N -1 1 437.883 5.224 40 30 IKEBMM CCC(=O)Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])cc1 ZINC000016609895 556617374 /nfs/dbraw/zinc/61/73/74/556617374.db2.gz YRFHSMKAQHRZLY-MFKUBSTISA-N -1 1 437.337 5.845 40 30 IKEBMM C=CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(C)c2)cc1 ZINC000224564401 556636008 /nfs/dbraw/zinc/63/60/08/556636008.db2.gz UBSDKQHJPLKHCX-UHFFFAOYSA-N -1 1 438.574 5.326 40 30 IKEBMM Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C\c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000016920323 556649133 /nfs/dbraw/zinc/64/91/33/556649133.db2.gz LAGMNEWJJIXYGR-FMCGGJTJSA-N -1 1 435.332 5.559 40 30 IKEBMM CCOc1cc(/C=N/[O-])cc(Br)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409085380 556790507 /nfs/dbraw/zinc/79/05/07/556790507.db2.gz YYOMSOQXXKQKPZ-ODCIPOBUSA-N -1 1 449.179 5.375 40 30 IKEBMM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc([O-])c(-c3nc4ccc(C)cc4o3)c2)c1O ZINC000006600352 556837740 /nfs/dbraw/zinc/83/77/40/556837740.db2.gz PVTYCQAWDJVJCO-WYMPLXKRSA-N -1 1 433.420 5.272 40 30 IKEBMM CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc(Cl)c1[O-] ZINC000408940640 556896698 /nfs/dbraw/zinc/89/66/98/556896698.db2.gz OIIFMJABSPBYFX-MBZYMXRXSA-N -1 1 444.962 7.021 40 30 IKEBMM COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(Br)cc1[O-] ZINC000409208208 557018646 /nfs/dbraw/zinc/01/86/46/557018646.db2.gz AHVIUOXLWDPBCM-DKZNWEEVSA-N -1 1 447.398 5.998 40 30 IKEBMM CCCCCCCCOc1c(Cl)cc(C=C2SC(=S)[N-]C2=O)cc1OCC ZINC000408540005 557033898 /nfs/dbraw/zinc/03/38/98/557033898.db2.gz LQLKXEGEBBYXBG-GHRIWEEISA-N -1 1 428.019 5.967 40 30 IKEBMM Cc1ccc(-c2oc(/N=C/c3c([O-])ccc4ccccc43)c(C#N)c2-c2ccc(C)cc2)cc1 ZINC000409341164 557068711 /nfs/dbraw/zinc/06/87/11/557068711.db2.gz CZIRNIJWDZPXRW-KCSSXMTESA-N -1 1 442.518 7.712 40 30 IKEBMM C=CCn1cc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])c2ccccc21 ZINC000408631626 557073237 /nfs/dbraw/zinc/07/32/37/557073237.db2.gz ACZRYFODFWMCOZ-UNOMPAQXSA-N -1 1 436.924 5.484 40 30 IKEBMM O=C(COc1ccc(/C=N\c2ccc(Cl)cc2[O-])cc1Cl)Nc1ccccc1F ZINC000409379035 557094366 /nfs/dbraw/zinc/09/43/66/557094366.db2.gz UMSUMYRLHGHPME-GATIEOLUSA-N -1 1 433.266 5.606 40 30 IKEBMM C=CCc1cc(C=C2SC(=S)[N-]C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 ZINC000409353943 557135954 /nfs/dbraw/zinc/13/59/54/557135954.db2.gz VDOXIPZXUHGJHB-XDHOZWIPSA-N -1 1 445.993 5.535 40 30 IKEBMM [O-]c1ccc(Cl)cc1/N=C/c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1 ZINC000408731311 557139353 /nfs/dbraw/zinc/13/93/53/557139353.db2.gz JRJXRRCYJDKLEV-AJBULDERSA-N -1 1 448.953 7.921 40 30 IKEBMM C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(Br)c1[O-] ZINC000408766502 557188746 /nfs/dbraw/zinc/18/87/46/557188746.db2.gz UZKYNJIIMYVTFQ-PDGQHHTCSA-N -1 1 443.366 5.337 40 30 IKEBMM CCCCCCCCCCCCCCCCCC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000100989601 557848426 /nfs/dbraw/zinc/84/84/26/557848426.db2.gz JKXNJXLQJIKGMD-UHFFFAOYSA-N -1 1 441.660 7.115 40 30 IKEBMM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000027061691 568894722 /nfs/dbraw/zinc/89/47/22/568894722.db2.gz DKMODKNHXDWNDZ-HXUWFJFHSA-N -1 1 439.920 5.501 40 30 IKEBMM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2)cc1Cl ZINC000027061663 568894820 /nfs/dbraw/zinc/89/48/20/568894820.db2.gz SWYHTUQMKGRDNF-IBGZPJMESA-N -1 1 425.893 5.193 40 30 IKEBMM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccccc2)cc1Cl ZINC000027061663 568894823 /nfs/dbraw/zinc/89/48/23/568894823.db2.gz SWYHTUQMKGRDNF-IBGZPJMESA-N -1 1 425.893 5.193 40 30 IKEBMM C[C@H]1CCCCC1N=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000102983133 568900525 /nfs/dbraw/zinc/90/05/25/568900525.db2.gz XILSPTHKPGEFQZ-NGFMMCKOSA-N -1 1 436.921 5.027 40 30 IKEBMM Cc1cc(Cl)c([O-])c(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1 ZINC000038162655 569262154 /nfs/dbraw/zinc/26/21/54/569262154.db2.gz OGDCRASJGMUVKX-OPEKNORGSA-N -1 1 425.271 5.559 40 30 IKEBMM CCCCCCCCCCCC1=C([O-])C(=O)C=C(Nc2ccc(Cl)cc2Cl)C1=O ZINC000085340942 519985976 /nfs/dbraw/zinc/98/59/76/519985976.db2.gz AWAAYYIABMMQLY-QOMWVZHYSA-N -1 1 438.395 7.824 40 30 biogenic,in-vitro IKEBMM O=C1N/C(=N\c2cccc(C(F)(F)F)c2)S/C1=C\c1ccc([O-])c(Br)c1 ZINC000015016253 556485505 /nfs/dbraw/zinc/48/55/05/556485505.db2.gz OZIYDCKYRPBCEY-AUWJEWJLSA-N -1 1 443.244 5.065 40 30 IKEBMM COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc(Cl)c1[O-] ZINC000408934605 556527848 /nfs/dbraw/zinc/52/78/48/556527848.db2.gz BKOAEVMCLLJQFL-WJDUCIJSSA-N -1 1 430.935 6.631 40 30 IKEBMM CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc(Cl)c1[O-] ZINC000408940632 556540544 /nfs/dbraw/zinc/54/05/44/556540544.db2.gz OIIFMJABSPBYFX-GYWSPCNESA-N -1 1 444.962 7.021 40 30 IKEBMM CCOC(=O)c1c(/N=C/c2cc(OC)cc(Br)c2[O-])sc2c1CCCC2 ZINC000100944660 556615026 /nfs/dbraw/zinc/61/50/26/556615026.db2.gz VLGWIZKOGZUHCS-UFFVCSGVSA-N -1 1 438.343 5.031 40 30 IKEBMM CCC(=O)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Cl)c2[O-])cc1 ZINC000016609899 556617334 /nfs/dbraw/zinc/61/73/34/556617334.db2.gz KQIULRYTKVKQJB-VULFUBBASA-N -1 1 427.331 6.389 40 30 IKEBMM O=C([O-])c1cccc(COc2ccc(C=NNc3ccc(C(F)(F)F)cn3)cc2Cl)c1 ZINC000409072912 556775856 /nfs/dbraw/zinc/77/58/56/556775856.db2.gz WIQIKLWWIDJBDO-YPXUMCKCSA-N -1 1 449.816 5.477 40 30 IKEBMM Cc1ccc(/N=C2\S/C(=C\c3ccc([O-])c(Cl)c3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000408531360 557031908 /nfs/dbraw/zinc/03/19/08/557031908.db2.gz LTDUCNORMYMWNN-PZFZXBCHSA-N -1 1 434.948 6.471 40 30 IKEBMM CCCCCCCCCCc1c(C)nc(Nc2nc(C)c3cc(C)c(C)cc3n2)[n-]c1=O ZINC000102241484 557300531 /nfs/dbraw/zinc/30/05/31/557300531.db2.gz JAUUDYFIDJVFDG-UHFFFAOYSA-N -1 1 435.616 6.374 40 30 IKEBMM CCc1ccc2oc(-c3cc(/N=C\C=C\c4ccc(Br)cc4)ccc3[O-])nc2c1 ZINC000103302562 557314693 /nfs/dbraw/zinc/31/46/93/557314693.db2.gz WYCAJGGUYHLPFJ-UTIYYKKGSA-N -1 1 447.332 6.941 40 30 IKEBMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 ZINC000001098607 568658300 /nfs/dbraw/zinc/65/83/00/568658300.db2.gz YFYLWYGYFQGQBR-WSDLNYQXSA-N -1 1 445.569 5.034 40 30 IKEBMM Cc1cc(C)c(C2(C)CC(/C(=N\[O-])c3cc4cc(Br)ccc4o3)C2)c(C)c1 ZINC000015230129 556513003 /nfs/dbraw/zinc/51/30/03/556513003.db2.gz XDIXYDGTNAQYNS-YYDJUVGSSA-N -1 1 426.354 6.667 40 30 IKEBMM COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc(Cl)c1[O-] ZINC000408934602 556527440 /nfs/dbraw/zinc/52/74/40/556527440.db2.gz BKOAEVMCLLJQFL-UBPLPKOYSA-N -1 1 430.935 6.631 40 30 IKEBMM CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc(Cl)c1[O-] ZINC000408940636 556540522 /nfs/dbraw/zinc/54/05/22/556540522.db2.gz OIIFMJABSPBYFX-JDVLXGQCSA-N -1 1 444.962 7.021 40 30 IKEBMM O=C([O-])c1ccccc1N=NCc1ccccc1OCc1ccc(Br)cc1 ZINC000033889539 556569013 /nfs/dbraw/zinc/56/90/13/556569013.db2.gz UTHZSAPTYAGCAN-QRVIBDJDSA-N -1 1 425.282 5.172 40 30 IKEBMM [O-]c1ccc(/C=N/c2ccc(Br)c(Cl)c2)cc1I ZINC000408966103 556578289 /nfs/dbraw/zinc/57/82/89/556578289.db2.gz YZPSZHXASSWDFF-REZTVBANSA-N -1 1 436.474 5.163 40 30 IKEBMM [O-]c1c(Cl)cc(Cc2ccccc2Cl)cc1/C=N/c1ccc2c3c(cccc31)CC2 ZINC000016450154 556609257 /nfs/dbraw/zinc/60/92/57/556609257.db2.gz VAFSFHKPRNLMOI-WKULSOCRSA-N -1 1 432.350 7.292 40 30 IKEBMM O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1ccc([O-])c(Br)c1 ZINC000083326588 556663893 /nfs/dbraw/zinc/66/38/93/556663893.db2.gz OXCBEKAUYUJXAV-QPEQYQDCSA-N -1 1 444.137 5.353 40 30 IKEBMM N#Cc1ccccc1COc1ccc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCCC4)cc1 ZINC000408987738 556691465 /nfs/dbraw/zinc/69/14/65/556691465.db2.gz GLOYDXXTCXGHCI-UHFFFAOYSA-N -1 1 441.556 6.174 40 30 IKEBMM [O-]/N=C/c1cc(Br)cc(Br)c1OCc1cccc2ccccc21 ZINC000409041526 556749704 /nfs/dbraw/zinc/74/97/04/556749704.db2.gz JWTORVUUFFXOCS-UFFVCSGVSA-N -1 1 435.115 5.752 40 30 IKEBMM COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc(Cl)c1[O-] ZINC000408934599 556895545 /nfs/dbraw/zinc/89/55/45/556895545.db2.gz BKOAEVMCLLJQFL-QQQVZRFUSA-N -1 1 430.935 6.631 40 30 IKEBMM N#Cc1ccccc1-c1ccc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])o1 ZINC000408635172 557076937 /nfs/dbraw/zinc/07/69/37/557076937.db2.gz XOHYLJOJKWXIGB-ODLFYWEKSA-N -1 1 448.891 5.475 40 30 IKEBMM C=CCc1cc(C=C2SC(=S)[N-]C2=O)cc(OC)c1OCc1ccc(Cl)cc1 ZINC000409344641 557124494 /nfs/dbraw/zinc/12/44/94/557124494.db2.gz HVHUAZWDOWSDDC-WOJGMQOQSA-N -1 1 431.966 5.145 40 30 IKEBMM CCCCCCCC[N-]C(=S)Oc1ccc(C(=O)Nc2ccc(OCC)cc2)cc1 ZINC000100045462 557238830 /nfs/dbraw/zinc/23/88/30/557238830.db2.gz RETKVKHLJBLMBZ-UHFFFAOYSA-N -1 1 428.598 5.951 40 30 IKEBMM O=C1CCCCC1=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100115648 557240981 /nfs/dbraw/zinc/24/09/81/557240981.db2.gz ZSCSEYRTJFTOQR-YFKPBYRVSA-N -1 1 444.187 5.054 40 30 IKEBMM C[C@@H]1CCCCC1N=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000102983129 568900636 /nfs/dbraw/zinc/90/06/36/568900636.db2.gz XILSPTHKPGEFQZ-AJMWVYNUSA-N -1 1 436.921 5.027 40 30 IKEBMM Cc1cc2nc(-c3cc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])ccc3O)oc2c(C)c1 ZINC000003032269 569437749 /nfs/dbraw/zinc/43/77/49/569437749.db2.gz GIBJFKMENZBNNF-AUEPDCJTSA-N -1 1 448.391 5.090 40 30 IKEBMM CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C=O)c([O-])c2)cc1 ZINC000059663695 520011918 /nfs/dbraw/zinc/01/19/18/520011918.db2.gz SIPLYIIIQHCZLP-UHFFFAOYSA-N -1 1 426.553 6.724 40 30 IKEBMM O=C1C(=O)N(c2ccccc2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1cccs1 ZINC000001438365 555697184 /nfs/dbraw/zinc/69/71/84/555697184.db2.gz UVMGNALPYQAUAJ-GOSISDBHSA-N -1 1 440.318 5.294 40 30 IKEBMM O=C(c1cccs1)C1=C([O-])C(=O)N(c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000001438365 555697185 /nfs/dbraw/zinc/69/71/85/555697185.db2.gz UVMGNALPYQAUAJ-GOSISDBHSA-N -1 1 440.318 5.294 40 30 IKEBMM O=[N+]([O-])c1ccc2c(ccc([O-])c2/C=N/c2ccc3oc(-c4ccccc4F)nc3c2)c1 ZINC000000793521 556695475 /nfs/dbraw/zinc/69/54/75/556695475.db2.gz YKMRHKROJKTGSX-LGJNPRDNSA-N -1 1 427.391 6.152 40 30 IKEBMM [O-]c1cc(Cl)ccc1/N=C\c1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000408849088 556870450 /nfs/dbraw/zinc/87/04/50/556870450.db2.gz UMDNDFQXEHVVJO-NKVSQWTQSA-N -1 1 443.149 6.956 40 30 IKEBMM [O-]c1ccc(/C=N/c2ccc(-c3cc4ccccc4o3)cc2)cc1I ZINC000408962319 556901320 /nfs/dbraw/zinc/90/13/20/556901320.db2.gz HHRAMCWDJVKJFU-YDZHTSKRSA-N -1 1 439.252 6.161 40 30 IKEBMM COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(Br)cc1[O-] ZINC000409208207 557018617 /nfs/dbraw/zinc/01/86/17/557018617.db2.gz AHVIUOXLWDPBCM-DDFZXGMKSA-N -1 1 447.398 5.998 40 30 IKEBMM Cc1ccc(CSc2nnc([N-]C(=O)c3sc4cc(F)ccc4c3Cl)s2)cc1 ZINC000027912430 568895132 /nfs/dbraw/zinc/89/51/32/568895132.db2.gz GTHQNGOAWRAROD-UHFFFAOYSA-N -1 1 449.985 6.782 40 30 IKEBMM O=C([O-])c1ccccc1N=NCc1ccccc1OCc1ccc(Br)cc1 ZINC000254504542 569273931 /nfs/dbraw/zinc/27/39/31/569273931.db2.gz UTHZSAPTYAGCAN-UHFFFAOYSA-N -1 1 425.282 5.172 40 30 IKEBMM O=[N+]([O-])c1ccc2c(ccc([O-])c2/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1 ZINC000003205495 569441663 /nfs/dbraw/zinc/44/16/63/569441663.db2.gz YNQGKEJAQQJSOH-LGJNPRDNSA-N -1 1 443.846 6.666 40 30 IKEBMM O=C1c2ccccc2-c2cc(/C(=N\C3CCCCC3)c3ccccc3)c([O-])c3cccc1c32 ZINC000015135227 556505822 /nfs/dbraw/zinc/50/58/22/556505822.db2.gz IZZRFLYSTHDSDG-PNOGMODKSA-N -1 1 431.535 6.927 40 30 IKEBMM COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc(Cl)c1[O-] ZINC000408939292 556537819 /nfs/dbraw/zinc/53/78/19/556537819.db2.gz MGVBRIPYDRSOKU-PNFWVAELSA-N -1 1 444.962 6.940 40 30 IKEBMM NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])cc1 ZINC000016480931 556611633 /nfs/dbraw/zinc/61/16/33/556611633.db2.gz DYDLQBXJWPTKMT-ZMOGYAJESA-N -1 1 440.366 5.152 40 30 IKEBMM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc(O)c(-c3nc4ccccc4s3)c2)c1[O-] ZINC000016545493 556614684 /nfs/dbraw/zinc/61/46/84/556614684.db2.gz YUJVJSDICNTHRA-LSHDLFTRSA-N -1 1 425.853 5.687 40 30 IKEBMM C=CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1 ZINC000224564539 556636198 /nfs/dbraw/zinc/63/61/98/556636198.db2.gz UVXLTSIQMYTPDC-UHFFFAOYSA-N -1 1 438.574 5.326 40 30 IKEBMM O=C1NC(=Nc2ccc(Br)c(Cl)c2)S/C1=C\c1ccc([O-])c(Cl)c1 ZINC000408768883 556847089 /nfs/dbraw/zinc/84/70/89/556847089.db2.gz KVEYDOVGRXQBQN-NSIKDUERSA-N -1 1 444.137 5.353 40 30 IKEBMM CCCCCCCCOc1ccc(Br)cc1C=C1SC(=S)[N-]C1=O ZINC000408538806 557033031 /nfs/dbraw/zinc/03/30/31/557033031.db2.gz BYCTYVBJJPBENG-FOWTUZBSSA-N -1 1 428.417 5.677 40 30 IKEBMM O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc([O-])c(Cl)c1 ZINC000409307170 557059150 /nfs/dbraw/zinc/05/91/50/557059150.db2.gz RLEFVBZSYSBMMQ-UHFFFAOYSA-N -1 1 443.812 5.324 40 30 IKEBMM Cc1cc(-c2nc3sc(C)c(C)c3c(=O)[n-]2)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000408733840 557143325 /nfs/dbraw/zinc/14/33/25/557143325.db2.gz AXNKINSAWNIKMM-UHFFFAOYSA-N -1 1 434.590 5.900 40 30 IKEBMM CCCCCCCCCCC(=N\O)/C(=N/[O-])c1cc(C)ccc1OC(=O)c1ccccc1 ZINC000100928098 557278866 /nfs/dbraw/zinc/27/88/66/557278866.db2.gz CHEYMHAQGXUSCW-IVZAMVAPSA-N -1 1 438.568 6.754 40 30 IKEBMM CCCCCCCCCCS(=O)(=O)[N-]c1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000100959458 557279986 /nfs/dbraw/zinc/27/99/86/557279986.db2.gz SSHDJSNNRZLSLN-UHFFFAOYSA-N -1 1 436.017 6.453 40 30 IKEBMM CCCCCCCCCCCCS(=O)(=O)[N-]c1ccccc1C(=O)c1ccccc1 ZINC000100959460 557280045 /nfs/dbraw/zinc/28/00/45/557280045.db2.gz XPYRXDOZXUDDDY-UHFFFAOYSA-N -1 1 429.626 6.580 40 30 IKEBMM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1c(Br)cc(O)cc1Br ZINC000038162389 569262125 /nfs/dbraw/zinc/26/21/25/569262125.db2.gz VNYAZDZBOLFQFE-BLLMUTORSA-N -1 1 439.918 5.680 40 30 IKEBMM [O-]c1c(Br)cc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1Br ZINC000038182131 569262156 /nfs/dbraw/zinc/26/21/56/569262156.db2.gz KTVGMFNNIVUQAW-BLLMUTORSA-N -1 1 439.918 5.680 40 30 IKEBMM [O-]c1c(Cl)cc(Cl)cc1C=NNc1nc(-c2ccccc2O)nc2ccccc21 ZINC000013548698 526368932 /nfs/dbraw/zinc/36/89/32/526368932.db2.gz HPXVVJXUUSQALB-BHGWPJFGSA-N -1 1 425.275 5.461 40 30 IKEBMM O=[N+]([O-])c1ccc([O-])c(C=Nc2ccc3nc(-c4ccc(Cl)cc4Cl)[nH]c3c2)c1 ZINC000000825643 555565204 /nfs/dbraw/zinc/56/52/04/555565204.db2.gz RWZUMZJLXYFMFL-AUEPDCJTSA-N -1 1 427.247 5.901 40 30 IKEBMM COc1ccc(Oc2ccc(/N=C/c3ccc([O-])c(I)c3)cc2)cc1 ZINC000408904759 556492363 /nfs/dbraw/zinc/49/23/63/556492363.db2.gz OFVLIUPJPSWEMR-LPYMAVHISA-N -1 1 445.256 5.548 40 30 IKEBMM COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc(Cl)c1[O-] ZINC000408934597 556527477 /nfs/dbraw/zinc/52/74/77/556527477.db2.gz BKOAEVMCLLJQFL-BHCKABGOSA-N -1 1 430.935 6.631 40 30 IKEBMM Cc1cc(Br)c([O-])c(/C=N/c2ccc(-c3cc4ccccc4oc3=O)cc2)c1 ZINC000016267127 556595621 /nfs/dbraw/zinc/59/56/21/556595621.db2.gz ZSAUAHRPHIPVCT-DHRITJCHSA-N -1 1 434.289 5.987 40 30 IKEBMM CC(=O)c1cccc(N=Cc2cc(Cc3ccccc3Cl)cc(Br)c2[O-])c1 ZINC000016321998 556600618 /nfs/dbraw/zinc/60/06/18/556600618.db2.gz JQNKBHCXXOEYKX-DHRITJCHSA-N -1 1 442.740 6.352 40 30 IKEBMM [O-]c1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccccc1N1CCCC1 ZINC000016480940 556611697 /nfs/dbraw/zinc/61/16/97/556611697.db2.gz CJMCTRQXBWVBAV-YZSQISJMSA-N -1 1 435.365 6.096 40 30 IKEBMM COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc(Cl)c1[O-] ZINC000408939294 556896481 /nfs/dbraw/zinc/89/64/81/556896481.db2.gz MGVBRIPYDRSOKU-ROXLPIEOSA-N -1 1 444.962 6.940 40 30 IKEBMM C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1[O-] ZINC000408773597 557196258 /nfs/dbraw/zinc/19/62/58/557196258.db2.gz VMYKQUYELZTHSG-SARUNTBLSA-N -1 1 445.382 5.045 40 30 IKEBMM O=C1CCCCC1=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100115646 557240935 /nfs/dbraw/zinc/24/09/35/557240935.db2.gz ZSCSEYRTJFTOQR-RXMQYKEDSA-N -1 1 444.187 5.054 40 30 IKEBMM CCCCCCCCCCCCCCCc1[nH]n(-c2ccccc2)c(=O)c1NC(=O)[O-] ZINC000104139693 557321261 /nfs/dbraw/zinc/32/12/61/557321261.db2.gz PBQBQRNJJOCOKK-QHCPKHFHSA-N -1 1 429.605 6.507 40 30 IKEBMM CCCCCCCCCCCCCCCc1[nH]n(-c2ccccc2)c(=O)c1NC(=O)[O-] ZINC000104139688 557321336 /nfs/dbraw/zinc/32/13/36/557321336.db2.gz PBQBQRNJJOCOKK-HSZRJFAPSA-N -1 1 429.605 6.507 40 30 IKEBMM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2)cc1Cl ZINC000027061667 568894904 /nfs/dbraw/zinc/89/49/04/568894904.db2.gz SWYHTUQMKGRDNF-LJQANCHMSA-N -1 1 425.893 5.193 40 30 IKEBMM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccccc2)cc1Cl ZINC000027061667 568894906 /nfs/dbraw/zinc/89/49/06/568894906.db2.gz SWYHTUQMKGRDNF-LJQANCHMSA-N -1 1 425.893 5.193 40 30 IKEBMM CC(C)(C)[C@H]1CCc2c(sc([N-]C(=O)c3c(F)c(F)c(F)c(F)c3F)c2C#N)C1 ZINC000017095758 569172613 /nfs/dbraw/zinc/17/26/13/569172613.db2.gz VIHRHGHBECSGQB-QMMMGPOBSA-N -1 1 428.426 5.719 40 30 IKEBMM Cc1cc(C)cc(-c2nc3cc(/N=C/c4c([O-])ccc5cc([N+](=O)[O-])ccc54)ccc3o2)c1 ZINC000003034021 569437871 /nfs/dbraw/zinc/43/78/71/569437871.db2.gz IYABGQAKGXOWQP-MZJWZYIUSA-N -1 1 437.455 6.629 40 30 IKEBMM Cc1cc2nc(-c3cc(/N=C/C=C/c4ccc(Cl)cc4Cl)ccc3[O-])oc2c(C)c1 ZINC000003032254 525665286 /nfs/dbraw/zinc/66/52/86/525665286.db2.gz BQNDBGDSNUMMOR-SBVAFVRDSA-N -1 1 437.326 7.540 40 30 IKEBMM O=C(c1cccs1)C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000085409835 526833092 /nfs/dbraw/zinc/83/30/92/526833092.db2.gz REPMWPWILFOHQX-CQSZACIVSA-N -1 1 437.329 5.294 40 30 IKEBMM CCOc1cc(/C=C(\C(=O)c2cccs2)C(=O)C(F)(F)F)cc(Br)c1[O-] ZINC000408563232 555907535 /nfs/dbraw/zinc/90/75/35/555907535.db2.gz JXHREZPASMWLIC-UXBLZVDNSA-N -1 1 449.244 5.013 40 30 IKEBMM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc([O-])c(Cl)c3)cc21 ZINC000409297155 557054308 /nfs/dbraw/zinc/05/43/08/557054308.db2.gz SDLDIJNOQUZVFO-UHFFFAOYSA-N -1 1 445.862 5.060 40 30 IKEBMM C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1[O-] ZINC000408773596 557196185 /nfs/dbraw/zinc/19/61/85/557196185.db2.gz VMYKQUYELZTHSG-CNEDASOKSA-N -1 1 445.382 5.045 40 30 IKEBMM C=CC(C)(C)c1cc([C@@H]2COc3cc([O-])c(CC=C(C)C)c(O)c3C2=O)c(OC)cc1O ZINC000015121008 560228762 /nfs/dbraw/zinc/22/87/62/560228762.db2.gz UTHDGFYWNZCMEW-KRWDZBQOSA-N -1 1 438.520 5.143 40 30 biogenic,in-vitro IKEBMM C=CCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1C=C1SC(=S)[N-]C1=O ZINC000026641848 568905457 /nfs/dbraw/zinc/90/54/57/568905457.db2.gz FUCVNNBMKSFKFK-UYRXBGFRSA-N -1 1 442.518 5.110 40 30 IKEBMM CC(C)(C)[C@@H]1CCc2c(sc([N-]C(=O)c3c(F)c(F)c(F)c(F)c3F)c2C#N)C1 ZINC000017095757 569172494 /nfs/dbraw/zinc/17/24/94/569172494.db2.gz VIHRHGHBECSGQB-MRVPVSSYSA-N -1 1 428.426 5.719 40 30 IKEBMM Cc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])c(C)n1-c1ccc2ccccc2c1 ZINC000107682744 569262268 /nfs/dbraw/zinc/26/22/68/569262268.db2.gz IPDUWBCGXHJDIR-FTHAZTDQSA-N -1 1 429.570 6.122 40 30 IKEBMM Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000107947024 569262399 /nfs/dbraw/zinc/26/23/99/569262399.db2.gz MEXQGYWUIILOPX-FSJBWODESA-N -1 1 438.509 5.087 40 30 IKEBMM Cc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])c(C)n1-c1ccc2ccccc2c1 ZINC000138296006 569262621 /nfs/dbraw/zinc/26/26/21/569262621.db2.gz IPDUWBCGXHJDIR-ZVSSNCFVSA-N -1 1 429.570 6.122 40 30 IKEBMM Cc1ccc2nc(-c3ccc(C)c(/N=C/c4c([O-])ccc5cc([N+](=O)[O-])ccc54)c3)oc2c1 ZINC000003068538 569439757 /nfs/dbraw/zinc/43/97/57/569439757.db2.gz HAXKKGPHPMVUFD-MZJWZYIUSA-N -1 1 437.455 6.629 40 30 IKEBMM