smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)COc1ccc(Br)cc1C=NNc1ccc(C(F)(F)F)cn1 ZINC000409092428 556949317 /nfs/dbraw/zinc/94/93/17/556949317.db2.gz XYXXNIDNQVCYDW-LIMNOBDPSA-N 0 1 446.223 4.251 40 30 IIEBMN COc1ccc([C@@H]2C(C)=Nc3ccccc3NC2=NC(=O)CN2CCCCC2)cc1OC ZINC000014608053 557448257 /nfs/dbraw/zinc/44/82/57/557448257.db2.gz UJAKASRVCDKOOO-DEOSSOPVSA-N 0 1 434.540 4.417 40 30 IIEBMN COc1ccc(-c2n[nH]c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1 ZINC000015277436 557460163 /nfs/dbraw/zinc/46/01/63/557460163.db2.gz QYUMXDBNKSBQIK-UHFFFAOYSA-N 0 1 425.539 4.023 40 30 IIEBMN O=C1CSC(NN=Cc2ccc(OCc3ccccc3)cc2OCc2ccccc2)=N1 ZINC000059482995 557824918 /nfs/dbraw/zinc/82/49/18/557824918.db2.gz GWZYUUJDXVRUNZ-AFUMVMLFSA-N 0 1 431.517 4.398 40 30 IIEBMN COc1ccc2[nH]c(CN3CCC[C@H](c4csc(Nc5ccc(C#N)nc5)n4)C3)cc2c1 ZINC000585295243 569584652 /nfs/dbraw/zinc/58/46/52/569584652.db2.gz RKULEBRZUQKRAC-INIZCTEOSA-N 0 1 444.564 5.023 40 30 IIEBMN COc1ccc(/C=C/C(=O)c2cccs2)cc1CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000008763190 556211679 /nfs/dbraw/zinc/21/16/79/556211679.db2.gz ZVFFNNSUFXLUOW-UNQHYNRVSA-N 0 1 446.572 4.434 40 30 IIEBMN N#Cc1c2ccccc2sc1NC=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408740488 556212727 /nfs/dbraw/zinc/21/27/27/556212727.db2.gz GLDMYUMNFNKEPP-GQLBNTDBSA-N 0 1 438.921 4.193 40 30 IIEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Cl)c(Cl)c1 ZINC000408742310 556215588 /nfs/dbraw/zinc/21/55/88/556215588.db2.gz QNZRFWRRDCRDAY-UKWOGYLFSA-N 0 1 426.712 4.413 40 30 IIEBMN O=[N+]([O-])c1ccc(NCC/N=C/c2cc(Br)cc(Br)c2O)cc1 ZINC000016428619 556607081 /nfs/dbraw/zinc/60/70/81/556607081.db2.gz DMGSFPBVUQOWOA-GIJQJNRQSA-N 0 1 443.095 4.356 40 30 IIEBMN COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCOC(C)C)cc1OC ZINC000170411958 556692503 /nfs/dbraw/zinc/69/25/03/556692503.db2.gz FMCMPQAOCRHTEC-JOCHJYFZSA-N 0 1 439.508 4.097 40 30 IIEBMN CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc([N+](=O)[O-])c1O ZINC000409279607 557045988 /nfs/dbraw/zinc/04/59/88/557045988.db2.gz HNSLXSUWRAQFSV-UHFFFAOYSA-N 0 1 436.468 4.339 40 30 IIEBMN COc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(Cl)c1OCC#N ZINC000059136125 557815565 /nfs/dbraw/zinc/81/55/65/557815565.db2.gz RFOIUJOSUJUWBN-XYOKQWHBSA-N 0 1 445.859 4.062 40 30 IIEBMN COc1ccc2[nH]c(CN3CCC[C@@H](c4csc(Nc5ccc(C#N)nc5)n4)C3)cc2c1 ZINC000585295244 569584706 /nfs/dbraw/zinc/58/47/06/569584706.db2.gz RKULEBRZUQKRAC-MRXNPFEDSA-N 0 1 444.564 5.023 40 30 IIEBMN COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nccs2)c1 ZINC000085409753 524910948 /nfs/dbraw/zinc/91/09/48/524910948.db2.gz YMFPONMJUUBOLR-INIZCTEOSA-N 0 1 428.491 4.005 40 30 IIEBMN COc1cccc(C(=O)C2C(=O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(F)cc2)c1 ZINC000170064991 556691484 /nfs/dbraw/zinc/69/14/84/556691484.db2.gz ZMKZEHDTFJBQMD-OAQYLSRUSA-N 0 1 427.472 4.228 40 30 IIEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1O ZINC000408845896 556868860 /nfs/dbraw/zinc/86/88/60/556868860.db2.gz MGEWUDMEGYAXHA-LICLKQGHSA-N 0 1 442.924 4.004 40 30 IIEBMN COc1ccc(CC2S/C(=N/c3ccc(Br)cc3)N(C)C2=O)c(OC)c1 ZINC000409144603 556976278 /nfs/dbraw/zinc/97/62/78/556976278.db2.gz KYZXNPTUXKFQRJ-JLUOLNIDSA-N 0 1 435.343 4.270 40 30 IIEBMN Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)c1C ZINC000015227576 568735036 /nfs/dbraw/zinc/73/50/36/568735036.db2.gz SWBASXAZZYMRLG-XDHOZWIPSA-N 0 1 427.485 4.266 40 30 IIEBMN C=CCc1cc(C[NH+]2CCC(c3cc(=O)[n-]c(-c4ccccn4)n3)CC2)cc(OC)c1OC ZINC000072392875 568783448 /nfs/dbraw/zinc/78/34/48/568783448.db2.gz NKELMVJPVBMSIG-UHFFFAOYSA-N 0 1 446.551 4.370 40 30 IIEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2cccc(OCc3ccccc3)c2)cc1 ZINC000027345125 568894923 /nfs/dbraw/zinc/89/49/23/568894923.db2.gz VIHXKQKFLNBUIN-DEOSSOPVSA-N 0 1 443.499 4.145 40 30 IIEBMN Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C#N)o3)C(=O)NC2=S)c1C ZINC000409133563 569286931 /nfs/dbraw/zinc/28/69/31/569286931.db2.gz LLLZZPUVCWPEEK-XDHOZWIPSA-N 0 1 427.485 4.266 40 30 IIEBMN Cc1nn(C(C)C)c(C)c1CN1CCC(c2csc(Nc3ccc(C#N)nc3)n2)CC1 ZINC000585293980 569584907 /nfs/dbraw/zinc/58/49/07/569584907.db2.gz CIMBNESHXUOYRM-UHFFFAOYSA-N 0 1 435.601 4.927 40 30 IIEBMN Cc1ccc(N2C(=O)C(=CNN(c3ccccc3)c3ccccc3)C(=O)NC2=S)cc1 ZINC000408759513 556686703 /nfs/dbraw/zinc/68/67/03/556686703.db2.gz GINGRMROZGHZHA-QAEYNFOBSA-N 0 1 428.517 4.183 40 30 IIEBMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)cc1 ZINC000170138067 556691417 /nfs/dbraw/zinc/69/14/17/556691417.db2.gz JZXVSUXPNYJPKV-FQEVSTJZSA-N 0 1 429.900 4.439 40 30 IIEBMN Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2/C=N/c2nc3ccccc3n2C)cc1 ZINC000006088927 556828710 /nfs/dbraw/zinc/82/87/10/556828710.db2.gz UVVIUSMRFMCHQX-OEAKJJBVSA-N 0 1 449.492 4.341 40 30 IIEBMN COc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)c(Br)c1O ZINC000408911761 556888493 /nfs/dbraw/zinc/88/84/93/556888493.db2.gz DETHPYUNFAECEE-UHFFFAOYSA-N 0 1 438.071 4.388 40 30 IIEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C\c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000102874638 557309569 /nfs/dbraw/zinc/30/95/69/557309569.db2.gz PVSJIHNLCUMDBL-BKUYFWCQSA-N 0 1 440.437 4.363 40 30 IIEBMN Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C#N)o3)C(=O)NC2=S)c(C)c1 ZINC000409137628 569286916 /nfs/dbraw/zinc/28/69/16/569286916.db2.gz WKFLCAMNURPYAQ-XDHOZWIPSA-N 0 1 427.485 4.266 40 30 IIEBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000409233270 569287308 /nfs/dbraw/zinc/28/73/08/569287308.db2.gz UMTXJRLPLNSUAG-FYJGNVAPSA-N 0 1 440.528 4.106 40 30 IIEBMN CCOCCCN1C(=O)C(=O)C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(OCC)cc1 ZINC000078547222 521705420 /nfs/dbraw/zinc/70/54/20/521705420.db2.gz FSSMVIJFYSIIFY-QFIPXVFZSA-N 0 1 439.508 4.099 40 30 IIEBMN CCOCCCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OCC)cc1 ZINC000066088878 521705476 /nfs/dbraw/zinc/70/54/76/521705476.db2.gz XAFLMMLPPLIIBV-QFIPXVFZSA-N 0 1 439.508 4.099 40 30 IIEBMN COc1ccc(/C=C/C(=O)c2c(OC)c3ccoc3c(OC)c2OCCN(C)C)cc1 ZINC000004213731 555976423 /nfs/dbraw/zinc/97/64/23/555976423.db2.gz WKEFCGWXBSXUOD-DHZHZOJOSA-N 0 1 425.481 4.295 40 30 in-man IIEBMN O=S(=O)(O[C@]12CCCC[C@H]1C[N@H+]1CCCC[C@@H]1C2)c1ccc(Br)cc1 ZINC000005734887 556064299 /nfs/dbraw/zinc/06/42/99/556064299.db2.gz YZGDDDCSUZZKDE-WDYCEAGBSA-N 0 1 428.392 4.342 40 30 IIEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000408740070 556211659 /nfs/dbraw/zinc/21/16/59/556211659.db2.gz CUNPQSLKXCVCIY-UKWOGYLFSA-N 0 1 426.712 4.413 40 30 IIEBMN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccn2)cc1 ZINC000005920777 556827678 /nfs/dbraw/zinc/82/76/78/556827678.db2.gz ZQJJERPPYVKVTQ-IBGZPJMESA-N 0 1 434.473 4.103 40 30 IIEBMN C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1 ZINC000408917137 556888718 /nfs/dbraw/zinc/88/87/18/556888718.db2.gz NMMQPLAZHQWUQG-RQZCQDPDSA-N 0 1 433.291 4.490 40 30 IIEBMN CCCN1C2=C(C(=O)CCC2)C(c2cc(OC)c(O)c([N+](=O)[O-])c2)C2=C1CCCC2=O ZINC000409030849 556926990 /nfs/dbraw/zinc/92/69/90/556926990.db2.gz IENYOGISSRQTHW-UHFFFAOYSA-N 0 1 426.469 4.132 40 30 IIEBMN COc1cc2c(cc1CC1S/C(=N/c3cccc(C(F)(F)F)c3)N(C)C1=O)OCO2 ZINC000409148388 556973811 /nfs/dbraw/zinc/97/38/11/556973811.db2.gz YVYSBLMQEXGCRM-BXBKDCBCSA-N 0 1 438.427 4.247 40 30 IIEBMN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000008662344 569289998 /nfs/dbraw/zinc/28/99/98/569289998.db2.gz JZYDIGFMOMRZRH-SWDVRCMSSA-N 0 1 447.531 4.330 40 30 IIEBMN C=CCc1cc(/C=C2\NC(=O)NC2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000002929575 557683203 /nfs/dbraw/zinc/68/32/03/557683203.db2.gz TVDDFEAUFJSQFG-IUXPMGMMSA-N 0 1 433.291 4.490 40 30 IIEBMN N#Cc1ccccc1-c1ccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)o1 ZINC000409338360 569287477 /nfs/dbraw/zinc/28/74/77/569287477.db2.gz IKTOAEDAJCUWLK-LICLKQGHSA-N 0 1 437.527 4.426 40 30 IIEBMN COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCCOC(C)C)cc1 ZINC000169928144 556689974 /nfs/dbraw/zinc/68/99/74/556689974.db2.gz RRLHBZQSHXFNQP-JOCHJYFZSA-N 0 1 439.508 4.097 40 30 IIEBMN Oc1c(I)cc(Cl)cc1/C=N/c1ccc(N2CCOCC2)cc1 ZINC000096592544 557838254 /nfs/dbraw/zinc/83/82/54/557838254.db2.gz YKBAMGMJVWNZDT-RGVLZGJSSA-N 0 1 442.684 4.237 40 30 IIEBMN COc1cc2c(cc1CN1CCC(c3cccc(Nc4ccc(C#N)nc4)n3)CC1)OCO2 ZINC000585294122 568632695 /nfs/dbraw/zinc/63/26/95/568632695.db2.gz OKXNGDPZAIQGKH-UHFFFAOYSA-N 0 1 443.507 4.209 40 30 IIEBMN C=C[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2[C@H](OC(=O)[C@H](O)c1ccccc1)c1ccnc2ccccc21 ZINC000004707188 568804231 /nfs/dbraw/zinc/80/42/31/568804231.db2.gz NHZRPCYNACMXEG-GPTAENCGSA-N 0 1 428.532 4.449 40 30 IIEBMN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000008662372 569290044 /nfs/dbraw/zinc/29/00/44/569290044.db2.gz JZYDIGFMOMRZRH-FBOFTVOISA-N 0 1 447.531 4.330 40 30 IIEBMN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000000703047 555543645 /nfs/dbraw/zinc/54/36/45/555543645.db2.gz JZYDIGFMOMRZRH-YOJAFSQSSA-N 0 1 447.531 4.330 40 30 IIEBMN Cc1cccc2c3nnc(N=NCc4cc(Cl)cc(Br)c4O)nc3[nH]c21 ZINC000015015583 556484861 /nfs/dbraw/zinc/48/48/61/556484861.db2.gz OSXNRZXPAXDVCB-IFRROFPPSA-N 0 1 431.681 4.382 40 30 IIEBMN C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)cc1 ZINC000224562719 556636419 /nfs/dbraw/zinc/63/64/19/556636419.db2.gz KCBGVLCUAADPBL-UHFFFAOYSA-N 0 1 438.505 4.313 40 30 IIEBMN CC/N=C1\S/C(=C\c2cc(Br)cc(Br)c2O)C(=O)N1CC ZINC000408858422 556871342 /nfs/dbraw/zinc/87/13/42/556871342.db2.gz ZASLPKPATJLRQD-AJEADFGNSA-N 0 1 434.153 4.229 40 30 IIEBMN COc1ccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000102680429 557305422 /nfs/dbraw/zinc/30/54/22/557305422.db2.gz BRMWQJFCEFENML-WFXMLNOXSA-N 0 1 443.551 4.044 40 30 IIEBMN COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nccs2)c1 ZINC000085409750 524891844 /nfs/dbraw/zinc/89/18/44/524891844.db2.gz YMFPONMJUUBOLR-MRXNPFEDSA-N 0 1 428.491 4.005 40 30 IIEBMN O=S(=O)(O[C@@]12CCCC[C@@H]1C[N@H+]1CCCC[C@@H]1C2)c1ccc(Br)cc1 ZINC000005734880 556064304 /nfs/dbraw/zinc/06/43/04/556064304.db2.gz YZGDDDCSUZZKDE-SZVBFZGTSA-N 0 1 428.392 4.342 40 30 IIEBMN CC(C)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408743775 556224213 /nfs/dbraw/zinc/22/42/13/556224213.db2.gz YBYFEJNLJAVMKA-CBVHTYNASA-N 0 1 444.354 4.339 40 30 IIEBMN N#CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000032109643 556530406 /nfs/dbraw/zinc/53/04/06/556530406.db2.gz DQLQICXNDSFWKA-WJDWOHSUSA-N 0 1 442.294 4.023 40 30 IIEBMN N#CC(c1nc2ccccc2nc1N1CCc2ccccc2C1)S(=O)(=O)c1ccccc1 ZINC000016806703 556644519 /nfs/dbraw/zinc/64/45/19/556644519.db2.gz JOLVVGVEJAWERF-HSZRJFAPSA-N 0 1 440.528 4.231 40 30 IIEBMN O=[N+]([O-])c1ccccc1CN=Nc1nc(Nc2ccc(F)cc2)nc(N2CCCCC2)n1 ZINC000008384866 556841144 /nfs/dbraw/zinc/84/11/44/556841144.db2.gz VBVPQGPZGLEJNH-OEAKJJBVSA-N 0 1 436.451 4.099 40 30 IIEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1O ZINC000408848831 556870373 /nfs/dbraw/zinc/87/03/73/556870373.db2.gz WHIDDCQPXFHYDU-JLHYYAGUSA-N 0 1 433.316 4.259 40 30 IIEBMN C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCc1ccccc1 ZINC000409404879 557105833 /nfs/dbraw/zinc/10/58/33/557105833.db2.gz FEZVSZIOGRYRKL-KQWNVCNZSA-N 0 1 440.499 4.464 40 30 IIEBMN C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(OC)c1OC ZINC000059136376 557815915 /nfs/dbraw/zinc/81/59/15/557815915.db2.gz RDPGRPSABZSDDI-RVDMUPIBSA-N 0 1 426.469 4.243 40 30 IIEBMN C=CCN1C(=O)NC(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C1=O ZINC000032124865 568866040 /nfs/dbraw/zinc/86/60/40/568866040.db2.gz VMKCXMNWGNDSEZ-XNTDXEJSSA-N 0 1 443.868 4.047 40 30 IIEBMN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000026532844 568895755 /nfs/dbraw/zinc/89/57/55/568895755.db2.gz HYRDOPACZWXJMZ-OAQYLSRUSA-N 0 1 447.422 4.216 40 30 IIEBMN CC(=O)c1sc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)c(C#N)c1C ZINC000107722575 569251122 /nfs/dbraw/zinc/25/11/22/569251122.db2.gz ICTVVCNULNQYBN-UHFFFAOYSA-N 0 1 431.930 4.300 40 30 IIEBMN COc1ccc(CCN[C@H]2Oc3ccc([N+](=O)[O-])cc3-c3nc(C)c(C#N)cc32)cc1OC ZINC000031795683 569457434 /nfs/dbraw/zinc/45/74/34/569457434.db2.gz XAYIXZUJZHUMCG-DEOSSOPVSA-N 0 1 446.463 4.077 40 30 IIEBMN CCOc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)c1 ZINC000009260412 132311545 /nfs/dbraw/zinc/31/15/45/132311545.db2.gz HVXIZQUEJQPKMH-MOSHPQCFSA-N 0 1 443.484 4.048 40 30 IIEBMN N#Cc1ccc(-c2ccc(/C=C3/C(=O)NC(=S)N(c4ccccc4Cl)C3=O)o2)cc1 ZINC000009323200 132313711 /nfs/dbraw/zinc/31/37/11/132313711.db2.gz UHCSEIFODNQFBO-WJDWOHSUSA-N 0 1 433.876 4.303 40 30 IIEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc(Cl)c1Cl ZINC000408741197 556213598 /nfs/dbraw/zinc/21/35/98/556213598.db2.gz KNTGWGUMVVAYEK-PKIICXIDSA-N 0 1 426.712 4.413 40 30 IIEBMN C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)c2ccccc21 ZINC000409102484 556956381 /nfs/dbraw/zinc/95/63/81/556956381.db2.gz AHPXDSLYXGAKQB-SFQUDFHCSA-N 0 1 433.920 4.068 40 30 IIEBMN C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)c2ccccc21 ZINC000409232455 557024430 /nfs/dbraw/zinc/02/44/30/557024430.db2.gz HXOOGRDORWDSML-KGENOOAVSA-N 0 1 427.529 4.229 40 30 IIEBMN 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 557322818 /nfs/dbraw/zinc/32/28/18/557322818.db2.gz JXCOMIBWQUUYIO-UHFFFAOYSA-N 0 1 439.196 4.202 40 30 IIEBMN 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 557322822 /nfs/dbraw/zinc/32/28/22/557322822.db2.gz JXCOMIBWQUUYIO-UHFFFAOYSA-N 0 1 439.196 4.202 40 30 IIEBMN C=C(C)[C@@H](O)Cc1c2c(c3occ(-c4ccc(O)cc4O)c(O)c-3c1=O)C=CC(C)(C)O2 ZINC000225461314 560043170 /nfs/dbraw/zinc/04/31/70/560043170.db2.gz RXHIWXYUYMRPNR-SFHVURJKSA-N 0 1 436.460 4.241 40 30 biogenic,in-vitro IIEBMN Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCC[N@H+]2Cc2ccc(C(=O)[O-])cc2)n1 ZINC000585294609 568633197 /nfs/dbraw/zinc/63/31/97/568633197.db2.gz SGQKPHTUPFPTGO-JOCHJYFZSA-N 0 1 428.496 4.221 40 30 IIEBMN COc1cc(OC)c(OC)cc1/C=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000012465823 522819257 /nfs/dbraw/zinc/81/92/57/522819257.db2.gz KTQQZIDFOMMUNZ-VEILYXNESA-N 0 1 443.547 4.434 40 30 IIEBMN O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(N3CCN(Cc4ccccc4)CC3)cc1)OCO2 ZINC000013477149 527340920 /nfs/dbraw/zinc/34/09/20/527340920.db2.gz ZXHBXUDGKHTLHK-WGOQTCKBSA-N 0 1 444.491 4.396 40 30 IIEBMN Cc1ccc(C)n1-c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408756765 556236412 /nfs/dbraw/zinc/23/64/12/556236412.db2.gz TXEJUOVRMJEEFN-NFCNUSAFSA-N 0 1 430.533 4.169 40 30 IIEBMN C#CCOc1c(Br)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1OC ZINC000409103537 556952222 /nfs/dbraw/zinc/95/22/22/556952222.db2.gz CGRXSMSRJGNOBO-NUGSKGIGSA-N 0 1 428.208 4.330 40 30 IIEBMN CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc([N+](=O)[O-])c1O ZINC000409238627 557020090 /nfs/dbraw/zinc/02/00/90/557020090.db2.gz BDMRXJYUASRAMI-QLHXNQQISA-N 0 1 443.481 4.332 40 30 IIEBMN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1 ZINC000018069364 557496148 /nfs/dbraw/zinc/49/61/48/557496148.db2.gz UPNLXBDLOHJOEP-JOCHJYFZSA-N 0 1 448.450 4.016 40 30 IIEBMN N#Cc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)cc1 ZINC000017750286 569265130 /nfs/dbraw/zinc/26/51/30/569265130.db2.gz KYALBPLGYULVJR-BHIFYINESA-N 0 1 429.863 4.263 40 30 IIEBMN O=S(=O)(O[C@@]12CCCC[C@H]1C[N@H+]1CCCC[C@@H]1C2)c1ccc(Br)cc1 ZINC000005734885 556064278 /nfs/dbraw/zinc/06/42/78/556064278.db2.gz YZGDDDCSUZZKDE-KVSKMBFKSA-N 0 1 428.392 4.342 40 30 IIEBMN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccn2)cc1 ZINC000005920404 556827344 /nfs/dbraw/zinc/82/73/44/556827344.db2.gz ZQJJERPPYVKVTQ-LJQANCHMSA-N 0 1 434.473 4.103 40 30 IIEBMN C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2cc(C)cc(C)c2)C1=O ZINC000408812014 556862771 /nfs/dbraw/zinc/86/27/71/556862771.db2.gz NIFOSIBOZCAHDU-PXLXIMEGSA-N 0 1 440.524 4.300 40 30 IIEBMN Oc1c(I)cc(Br)cc1/C=N\c1ccc2c(c1)OCO2 ZINC000409089537 556951381 /nfs/dbraw/zinc/95/13/81/556951381.db2.gz NZPMQPMQYWPXEM-FMQZQXMHSA-N 0 1 446.038 4.239 40 30 IIEBMN C=CCc1cc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc(OC)c1OC ZINC000409341521 557069085 /nfs/dbraw/zinc/06/90/85/557069085.db2.gz BLGBYJKYNITLKC-WJDWOHSUSA-N 0 1 446.575 4.040 40 30 IIEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2cccc(OCc3ccccc3)c2)cc1 ZINC000027345120 568894774 /nfs/dbraw/zinc/89/47/74/568894774.db2.gz VIHXKQKFLNBUIN-XMMPIXPASA-N 0 1 443.499 4.145 40 30 IIEBMN COc1cccc(C(=O)C2C(=O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(F)cc2)c1 ZINC000170064993 556691477 /nfs/dbraw/zinc/69/14/77/556691477.db2.gz ZMKZEHDTFJBQMD-NRFANRHFSA-N 0 1 427.472 4.228 40 30 IIEBMN C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccc(CC)cc2)C1=O ZINC000409378613 557094038 /nfs/dbraw/zinc/09/40/38/557094038.db2.gz QQQSKMWEXOXDHL-CJLVFECKSA-N 0 1 440.524 4.246 40 30 IIEBMN COc1ccc(CCN[C@@H]2Oc3ccc([N+](=O)[O-])cc3-c3nc(C)c(C#N)cc32)cc1OC ZINC000031795678 569457414 /nfs/dbraw/zinc/45/74/14/569457414.db2.gz XAYIXZUJZHUMCG-XMMPIXPASA-N 0 1 446.463 4.077 40 30 IIEBMN N#Cc1cnc(Nc2cccc([C@H]3CCCN3Cc3cccn3-c3ccccn3)n2)s1 ZINC000585293041 569583116 /nfs/dbraw/zinc/58/31/16/569583116.db2.gz CPSHLOMBBRZAMI-HXUWFJFHSA-N 0 1 427.537 4.676 40 30 IIEBMN COc1cc(C=NN=c2[nH]c3ccccc3s2)cc(I)c1O ZINC000031939367 569584156 /nfs/dbraw/zinc/58/41/56/569584156.db2.gz ZIJWYVIECFQFGW-IUXPMGMMSA-N 0 1 425.251 4.061 40 30 IIEBMN O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N=NCc1ccc(O)cc1 ZINC000012652726 527340378 /nfs/dbraw/zinc/34/03/78/527340378.db2.gz OVEBLXRVLJPOSH-CIAFOILYSA-N 0 1 446.872 4.201 40 30 IIEBMN O=S(=O)(O[C@]12CCCC[C@@H]1C[N@H+]1CCCC[C@@H]1C2)c1ccc(Br)cc1 ZINC000005734883 556064196 /nfs/dbraw/zinc/06/41/96/556064196.db2.gz YZGDDDCSUZZKDE-SUMDDJOVSA-N 0 1 428.392 4.342 40 30 IIEBMN CCOC(=O)COc1c(Cl)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1OC ZINC000409105374 556958531 /nfs/dbraw/zinc/95/85/31/556958531.db2.gz IWGTXWBMJIKAOS-KTZMUZOWSA-N 0 1 431.798 4.150 40 30 IIEBMN O=[N+]([O-])c1cccc(/N=C\c2cc(Br)cc(I)c2O)c1 ZINC000409106630 556958904 /nfs/dbraw/zinc/95/89/04/556958904.db2.gz OKZVSIVMYIPLKX-APSNUPSMSA-N 0 1 447.026 4.418 40 30 IIEBMN C=CCN1C(=O)NC(=O)/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O ZINC000409209009 556998086 /nfs/dbraw/zinc/99/80/86/556998086.db2.gz FASNPQDAFKSWGB-HZHRSRAPSA-N 0 1 435.483 4.491 40 30 IIEBMN CCc1ccccc1/N=C1\S/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)C(=O)N1CC ZINC000408912545 556886552 /nfs/dbraw/zinc/88/65/52/556886552.db2.gz NQVMXIYKFHRFLP-WBCKRXDOSA-N 0 1 427.482 4.495 40 30 IIEBMN CCOc1cc([N+](=O)[O-])cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)c1O ZINC000409232094 557023496 /nfs/dbraw/zinc/02/34/96/557023496.db2.gz NAQMSSOEGTYYIY-FYQLEFRXSA-N 0 1 443.481 4.332 40 30 IIEBMN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-] ZINC000409318976 557061359 /nfs/dbraw/zinc/06/13/59/557061359.db2.gz ZDGHEKGCHQWVAC-NSHDSACASA-N 0 1 445.273 4.169 40 30 IIEBMN CCOc1cc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCOC(C)C)ccc1O ZINC000408702934 556107244 /nfs/dbraw/zinc/10/72/44/556107244.db2.gz WHCZHAGECCZYIS-JOCHJYFZSA-N 0 1 439.508 4.184 40 30 IIEBMN COc1cc(O)c(/C=N/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c(OC)c1 ZINC000016920313 556649092 /nfs/dbraw/zinc/64/90/92/556649092.db2.gz SHRJVGQBKGCULK-OEAKJJBVSA-N 0 1 426.494 4.269 40 30 IIEBMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(O)c1 ZINC000170264028 556691814 /nfs/dbraw/zinc/69/18/14/556691814.db2.gz FULBWTCNLQEWLQ-HXUWFJFHSA-N 0 1 429.900 4.439 40 30 IIEBMN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1 ZINC000006445245 556833483 /nfs/dbraw/zinc/83/34/83/556833483.db2.gz ATKXTNVGCZPMAO-FQEVSTJZSA-N 0 1 434.835 4.247 40 30 IIEBMN CCOc1ccc(/N=C2/SC(Cc3cc(OC)c(OC)c(OC)c3)C(=O)N2CC)cc1 ZINC000409145785 556976904 /nfs/dbraw/zinc/97/69/04/556976904.db2.gz PRBSBXKFHJANOX-BBJJLJPOSA-N 0 1 444.553 4.305 40 30 IIEBMN C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 ZINC000409246149 557028028 /nfs/dbraw/zinc/02/80/28/557028028.db2.gz FSKFCJCYCFPIIK-WOJGMQOQSA-N 0 1 433.920 4.068 40 30 IIEBMN CC(C)NC(=CC(N)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F ZINC000100086646 557240259 /nfs/dbraw/zinc/24/02/59/557240259.db2.gz KTJWZTDGPOHELR-GOTRBWPWSA-N 0 1 430.233 4.294 40 30 IIEBMN Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCC[N@H+]2Cc2ccc(C(=O)[O-])cc2)n1 ZINC000585294611 568632920 /nfs/dbraw/zinc/63/29/20/568632920.db2.gz SGQKPHTUPFPTGO-QFIPXVFZSA-N 0 1 428.496 4.221 40 30 IIEBMN C=C1N=C(SCc2ccccc2C#N)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408991951 569286653 /nfs/dbraw/zinc/28/66/53/569286653.db2.gz RSYLJTFYCZEBQP-JOCHJYFZSA-N 0 1 434.565 4.395 40 30 IIEBMN N#Cc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccc(Br)cc2)n[nH]1 ZINC000019927843 569332038 /nfs/dbraw/zinc/33/20/38/569332038.db2.gz JGCCGVSNZWGSKD-UHFFFAOYSA-N 0 1 448.733 4.490 40 30 IIEBMN C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(C4CCCC4)C3=O)c2C)cc1 ZINC000408692563 556095812 /nfs/dbraw/zinc/09/58/12/556095812.db2.gz PKFUCVVPVVDAGY-PXLXIMEGSA-N 0 1 433.508 4.063 40 30 IIEBMN Cc1ccc(C)n1-c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408756772 556236425 /nfs/dbraw/zinc/23/64/25/556236425.db2.gz TXEJUOVRMJEEFN-PFRKPPGBSA-N 0 1 430.533 4.169 40 30 IIEBMN NC(=S)Nc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1 ZINC000016428538 556607116 /nfs/dbraw/zinc/60/71/16/556607116.db2.gz MVWKKNLRCMVUES-CNHKJKLMSA-N 0 1 429.137 4.323 40 30 IIEBMN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(O)c(Cl)c2)C1=O ZINC000409008506 556919086 /nfs/dbraw/zinc/91/90/86/556919086.db2.gz ZLTLGYPLPNULFP-BOPFTXTBSA-N 0 1 443.908 4.216 40 30 IIEBMN C#CCOc1cc(Br)c(CN=Nc2ccc(C(F)(F)F)cn2)cc1OC ZINC000409100974 556955550 /nfs/dbraw/zinc/95/55/50/556955550.db2.gz XNFKENXIVUVQQV-NUGSKGIGSA-N 0 1 428.208 4.330 40 30 IIEBMN CCOc1ccc(/N=C2/SC(Cc3cc(OC)c(OC)c(OC)c3)C(=O)N2CC)cc1 ZINC000409145787 556976913 /nfs/dbraw/zinc/97/69/13/556976913.db2.gz PRBSBXKFHJANOX-TWMRLEJJSA-N 0 1 444.553 4.305 40 30 IIEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)cc(OCC)c1O ZINC000409229101 557015633 /nfs/dbraw/zinc/01/56/33/557015633.db2.gz JUPRUCYWXHQPPX-RVDMUPIBSA-N 0 1 442.924 4.004 40 30 IIEBMN C=CCSc1nnc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)s1 ZINC000223144157 557160219 /nfs/dbraw/zinc/16/02/19/557160219.db2.gz PWXFTMSSKGBJBB-UHFFFAOYSA-N 0 1 446.579 4.178 40 30 IIEBMN Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)c(C)c1 ZINC000409130552 569286940 /nfs/dbraw/zinc/28/69/40/569286940.db2.gz INRIJPPOXLFHML-XDHOZWIPSA-N 0 1 427.485 4.266 40 30 IIEBMN N#Cc1ccc(Nc2nc([C@H]3CCCN(Cc4cnn(C5CCCC5)c4)C3)cs2)cn1 ZINC000585294389 569583046 /nfs/dbraw/zinc/58/30/46/569583046.db2.gz DNZFOBLWOXCAHN-SFHVURJKSA-N 0 1 433.585 4.845 40 30 IIEBMN CCOc1cc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCOC(C)C)ccc1O ZINC000408702937 556107235 /nfs/dbraw/zinc/10/72/35/556107235.db2.gz WHCZHAGECCZYIS-QFIPXVFZSA-N 0 1 439.508 4.184 40 30 IIEBMN N#Cc1c2ccccc2sc1NC=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408740491 556212549 /nfs/dbraw/zinc/21/25/49/556212549.db2.gz GLDMYUMNFNKEPP-MQEPLNOPSA-N 0 1 438.921 4.193 40 30 IIEBMN CNC(=O)CCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(F)cc1 ZINC000030823039 556507106 /nfs/dbraw/zinc/50/71/06/556507106.db2.gz JPDIQCLMHNGORZ-RUZDIDTESA-N 0 1 449.526 4.495 40 30 IIEBMN Cc1ccc(N2C(=O)C(=CNN(c3ccccc3)c3ccccc3)C(=O)NC2=S)cc1 ZINC000408759512 556686741 /nfs/dbraw/zinc/68/67/41/556686741.db2.gz GINGRMROZGHZHA-FFAHCDIZSA-N 0 1 428.517 4.183 40 30 IIEBMN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(O)c(Cl)c2)C1=O ZINC000409053036 556931309 /nfs/dbraw/zinc/93/13/09/556931309.db2.gz WLIBYYDAHLFKSO-BOPFTXTBSA-N 0 1 443.908 4.216 40 30 IIEBMN COc1cc2c(cc1CC1S/C(=N/c3cccc(C(F)(F)F)c3)N(C)C1=O)OCO2 ZINC000409148391 556973819 /nfs/dbraw/zinc/97/38/19/556973819.db2.gz YVYSBLMQEXGCRM-YDSCJXCKSA-N 0 1 438.427 4.247 40 30 IIEBMN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-] ZINC000409318974 557061402 /nfs/dbraw/zinc/06/14/02/557061402.db2.gz ZDGHEKGCHQWVAC-LLVKDONJSA-N 0 1 445.273 4.169 40 30 IIEBMN CC(C)NC(=CC(N)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F ZINC000095698387 557159897 /nfs/dbraw/zinc/15/98/97/557159897.db2.gz KTJWZTDGPOHELR-RROVHIOVSA-N 0 1 430.233 4.294 40 30 IIEBMN 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1 433.876 4.303 40 30 IIEBMN Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)c1 ZINC000409248105 569287494 /nfs/dbraw/zinc/28/74/94/569287494.db2.gz GATZKPOEHJDKTJ-XDHOZWIPSA-N 0 1 427.485 4.266 40 30 IIEBMN CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C#N)o3)C(=O)NC2=S)cc1 ZINC000409378062 569287508 /nfs/dbraw/zinc/28/75/08/569287508.db2.gz MYYWOHKXGNBLKH-DEDYPNTBSA-N 0 1 427.485 4.212 40 30 IIEBMN CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)cc1 ZINC000409388330 569287635 /nfs/dbraw/zinc/28/76/35/569287635.db2.gz UAQFXWZFROTQGF-DEDYPNTBSA-N 0 1 427.485 4.212 40 30 IIEBMN CCOCCCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OCC)cc1 ZINC000066088875 521705677 /nfs/dbraw/zinc/70/56/77/521705677.db2.gz XAFLMMLPPLIIBV-JOCHJYFZSA-N 0 1 439.508 4.099 40 30 IIEBMN COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCCOC(C)C)cc1 ZINC000169928147 556690013 /nfs/dbraw/zinc/69/00/13/556690013.db2.gz RRLHBZQSHXFNQP-QFIPXVFZSA-N 0 1 439.508 4.097 40 30 IIEBMN CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O ZINC000409037626 556929001 /nfs/dbraw/zinc/92/90/01/556929001.db2.gz YAXCOPPSUXBDEU-UHFFFAOYSA-N 0 1 426.469 4.132 40 30 IIEBMN Cn1c2ccccc2s/c1=N\N=C/c1cc(Br)cc(Br)c1O ZINC000013285772 527118421 /nfs/dbraw/zinc/11/84/21/527118421.db2.gz NDCGPHQZVGGXIY-PYBUEMKHSA-N 0 1 441.148 4.405 40 30 IIEBMN N#CC(c1nc2ccccc2nc1N1CCc2ccccc2C1)S(=O)(=O)c1ccccc1 ZINC000016806701 556644458 /nfs/dbraw/zinc/64/44/58/556644458.db2.gz JOLVVGVEJAWERF-QHCPKHFHSA-N 0 1 440.528 4.231 40 30 IIEBMN O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(O)ccc1[N+](=O)[O-] ZINC000409286934 557051093 /nfs/dbraw/zinc/05/10/93/557051093.db2.gz XNAPZPIRWCLPMV-UHFFFAOYSA-N 0 1 426.388 4.306 40 30 IIEBMN O=[N+]([O-])c1ccc(/N=C\c2cc(Br)cc(I)c2O)cc1 ZINC000102648741 557130907 /nfs/dbraw/zinc/13/09/07/557130907.db2.gz MEPGFXSCMACINL-APSNUPSMSA-N 0 1 447.026 4.418 40 30 IIEBMN Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3cnn(C4CCCC4)c3)CC2)n1 ZINC000585295154 557271121 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436.533 4.084 40 30 IIEBMN C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)C1 ZINC000004860043 557545936 /nfs/dbraw/zinc/54/59/36/557545936.db2.gz QUYTVBSVFLQOHU-IRFCIJBXSA-N 0 1 427.552 4.078 40 30 IIEBMN C#CCOc1c(Cl)cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000059136128 557815899 /nfs/dbraw/zinc/81/58/99/557815899.db2.gz KPYPVZCFGRVZGS-UKTHLTGXSA-N 0 1 444.871 4.171 40 30 IIEBMN N#Cc1ccc(Nc2nc(C3CCN(Cc4cnn(C5CCCC5)c4)CC3)cs2)cn1 ZINC000585295323 569583084 /nfs/dbraw/zinc/58/30/84/569583084.db2.gz UZJWJVKGJAIKBI-UHFFFAOYSA-N 0 1 433.585 4.845 40 30 IIEBMN COc1ccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)c(OC)c1OC ZINC000012467310 523458346 /nfs/dbraw/zinc/45/83/46/523458346.db2.gz GAUJCOLPOQBZTH-VEILYXNESA-N 0 1 443.547 4.434 40 30 IIEBMN COc1ccc(Br)cc1C=Nn1c(=S)[nH]nc1-c1ccc(OC)c(OC)c1 ZINC000001478569 555701784 /nfs/dbraw/zinc/70/17/84/555701784.db2.gz BONSUHYWEGTGEW-KEBDBYFISA-N 0 1 449.330 4.278 40 30 IIEBMN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1 ZINC000006136510 557145983 /nfs/dbraw/zinc/14/59/83/557145983.db2.gz UPNLXBDLOHJOEP-QFIPXVFZSA-N 0 1 448.450 4.016 40 30 IIEBMN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000026532851 568895677 /nfs/dbraw/zinc/89/56/77/568895677.db2.gz HYRDOPACZWXJMZ-NRFANRHFSA-N 0 1 447.422 4.216 40 30 IIEBMN Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(-c4ccccc4C#N)o3)C(=O)NC2=S)c1 ZINC000409230279 569287339 /nfs/dbraw/zinc/28/73/39/569287339.db2.gz CXAXABBACIOURA-XDHOZWIPSA-N 0 1 427.485 4.266 40 30 IIEBMN N#Cc1ccccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)o1 ZINC000409234112 569287368 /nfs/dbraw/zinc/28/73/68/569287368.db2.gz LYKHYZBIARETFA-LFIBNONCSA-N 0 1 433.876 4.303 40 30 IIEBMN N#Cc1ccc(Nc2nc([C@@H]3CCCN(Cc4cnn(C5CCCC5)c4)C3)cs2)cn1 ZINC000585294385 569583102 /nfs/dbraw/zinc/58/31/02/569583102.db2.gz DNZFOBLWOXCAHN-GOSISDBHSA-N 0 1 433.585 4.845 40 30 IIEBMN CCOc1ccc(C=NNc2cc(-n3nc(C)cc3C)nc(-c3ccccc3)n2)c(O)c1 ZINC000006600692 556837878 /nfs/dbraw/zinc/83/78/78/556837878.db2.gz VOVLDZWZDYCCNV-MFKUBSTISA-N 0 1 428.496 4.496 40 30 IIEBMN Cn1c(CO)nc2cc(/N=C/c3cc(Br)cc(Br)c3O)ccc21 ZINC000102944551 568890829 /nfs/dbraw/zinc/89/08/29/568890829.db2.gz OQIOTJOOTVYEST-FBCYGCLPSA-N 0 1 439.107 4.047 40 30 IIEBMN Cc1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c(C)n1-c1sc(C)c(C)c1C#N ZINC000409198509 569287193 /nfs/dbraw/zinc/28/71/93/569287193.db2.gz BMDOTASKUFERKF-ZDLGFXPLSA-N 0 1 436.537 4.049 40 30 IIEBMN CCOCCCN1C(=O)C(=O)C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(OCC)cc1 ZINC000078547217 521705317 /nfs/dbraw/zinc/70/53/17/521705317.db2.gz FSSMVIJFYSIIFY-JOCHJYFZSA-N 0 1 439.508 4.099 40 30 IIEBMN CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cl)cc(Br)c2O)cc1 ZINC000016139090 556585258 /nfs/dbraw/zinc/58/52/58/556585258.db2.gz AWLWOLOFPTTYAA-UFWORHAWSA-N 0 1 426.723 4.392 40 30 IIEBMN CCOc1cc([N+](=O)[O-])cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O ZINC000016688201 556626057 /nfs/dbraw/zinc/62/60/57/556626057.db2.gz FMTDIMMTBAMJAV-WYMPLXKRSA-N 0 1 439.390 4.305 40 30 IIEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(N(C)C)cc2)cc1F ZINC000026532882 526026863 /nfs/dbraw/zinc/02/68/63/526026863.db2.gz LCSQJAYCBZLKLY-QHCPKHFHSA-N 0 1 445.494 4.374 40 30 IIEBMN CCOc1cc(C=NN=c2[nH]c3ccccc3[nH]2)cc(I)c1OC ZINC000408728415 556164612 /nfs/dbraw/zinc/16/46/12/556164612.db2.gz LUKWKRORGZLBLZ-VXLYETTFSA-N 0 1 436.253 4.021 40 30 IIEBMN Cn1c2ccccc2c2nnc(N=NCc3cc(Cl)cc(Br)c3O)nc21 ZINC000015016366 556485515 /nfs/dbraw/zinc/48/55/15/556485515.db2.gz RCEGYSUNCQMFCG-DNTJNYDQSA-N 0 1 431.681 4.084 40 30 IIEBMN CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1 ZINC000016139094 556585271 /nfs/dbraw/zinc/58/52/71/556585271.db2.gz ZYBJQZXVQGHHTN-UFWORHAWSA-N 0 1 426.723 4.392 40 30 IIEBMN COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCOC(C)C)cc1OC ZINC000170411959 556692516 /nfs/dbraw/zinc/69/25/16/556692516.db2.gz FMCMPQAOCRHTEC-QFIPXVFZSA-N 0 1 439.508 4.097 40 30 IIEBMN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccnc2)cc1 ZINC000005920781 556827668 /nfs/dbraw/zinc/82/76/68/556827668.db2.gz PWAOBINTWFBRCR-IBGZPJMESA-N 0 1 434.473 4.103 40 30 IIEBMN CCOC(=O)COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1Br ZINC000409106271 556958976 /nfs/dbraw/zinc/95/89/76/556958976.db2.gz QTLOIAVBHIOLQV-LIMNOBDPSA-N 0 1 446.223 4.251 40 30 IIEBMN C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(Cc2cnn(C)c2)CC1 ZINC000257328597 568922141 /nfs/dbraw/zinc/92/21/41/568922141.db2.gz XGJAMUAVFQKQEX-UHFFFAOYSA-N 0 1 434.609 4.276 40 30 IIEBMN Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)cc1C ZINC000409021440 569286872 /nfs/dbraw/zinc/28/68/72/569286872.db2.gz HSOATGKYTHRZFB-UDWIEESQSA-N 0 1 427.485 4.266 40 30 IIEBMN COc1ccc(/C=C/C(=O)c2ccccc2)cc1CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000008740062 556206312 /nfs/dbraw/zinc/20/63/12/556206312.db2.gz FLXGHFQBYWTLAK-HRQOKUPJSA-N 0 1 440.543 4.372 40 30 IIEBMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)cc1 ZINC000170138069 556691571 /nfs/dbraw/zinc/69/15/71/556691571.db2.gz JZXVSUXPNYJPKV-HXUWFJFHSA-N 0 1 429.900 4.439 40 30 IIEBMN C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)C1 ZINC000102684703 557305373 /nfs/dbraw/zinc/30/53/73/557305373.db2.gz QUYTVBSVFLQOHU-ZJOUEHCJSA-N 0 1 427.552 4.078 40 30 IIEBMN CCc1n[nH]c(=S)n1N=Cc1ccc(OCC(=O)Nc2ccccc2Cl)c(OC)c1 ZINC000024037320 557320961 /nfs/dbraw/zinc/32/09/61/557320961.db2.gz OSWLUEFXOKRONT-SSDVNMTOSA-N 0 1 445.932 4.065 40 30 IIEBMN C=CCc1cc(C[NH+]2CCC(c3cc(=O)[n-]c(-c4ccccn4)n3)CC2)cc(OC)c1O ZINC000072392868 568783388 /nfs/dbraw/zinc/78/33/88/568783388.db2.gz XJQHAYOHVMBVIA-UHFFFAOYSA-N 0 1 432.524 4.067 40 30 IIEBMN N#Cc1cnc(Nc2cccc([C@@H]3CCCN3Cc3cccn3-c3ccccn3)n2)s1 ZINC000585293040 569583059 /nfs/dbraw/zinc/58/30/59/569583059.db2.gz CPSHLOMBBRZAMI-FQEVSTJZSA-N 0 1 427.537 4.676 40 30 IIEBMN COc1cc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1O ZINC000012466307 522003892 /nfs/dbraw/zinc/00/38/92/522003892.db2.gz OXPFORPTVXTJSC-PKAZHMFMSA-N 0 1 429.520 4.131 40 30 IIEBMN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccnc2)cc1 ZINC000005920408 556827618 /nfs/dbraw/zinc/82/76/18/556827618.db2.gz PWAOBINTWFBRCR-LJQANCHMSA-N 0 1 434.473 4.103 40 30 IIEBMN C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccc(C)c(C)c2)C1=O ZINC000408816829 556863840 /nfs/dbraw/zinc/86/38/40/556863840.db2.gz MFKOZBQMGQHBJS-PXLXIMEGSA-N 0 1 440.524 4.300 40 30 IIEBMN Cc1ccc(S(=O)(=O)Oc2c(Br)cc(Br)cc2/C=N/O)cc1 ZINC000409058157 556935176 /nfs/dbraw/zinc/93/51/76/556935176.db2.gz RTGNYHOOSSUKMJ-CAOOACKPSA-N 0 1 449.120 4.096 40 30 IIEBMN C#CCOc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1I ZINC000409101585 556955811 /nfs/dbraw/zinc/95/58/11/556955811.db2.gz YPMPHDAFKFBCLS-LSFURLLWSA-N 0 1 445.182 4.163 40 30 IIEBMN CCOc1cc([N+](=O)[O-])cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)c1O ZINC000409231551 557023258 /nfs/dbraw/zinc/02/32/58/557023258.db2.gz LCYYTOCLYBDCJZ-OPZVMXLVSA-N 0 1 431.445 4.462 40 30 IIEBMN C=CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=S)N(c2ccc(F)cc2)C1=O ZINC000111509181 557228721 /nfs/dbraw/zinc/22/87/21/557228721.db2.gz WSCKLWBOUJNICL-ZHZULCJRSA-N 0 1 432.476 4.375 40 30 IIEBMN COc1ccc([C@H]2C(C)=Nc3ccccc3NC2=NC(=O)CN2CCCCC2)cc1OC ZINC000014608054 557448229 /nfs/dbraw/zinc/44/82/29/557448229.db2.gz UJAKASRVCDKOOO-XMMPIXPASA-N 0 1 434.540 4.417 40 30 IIEBMN C=CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OCC ZINC000059136169 557815891 /nfs/dbraw/zinc/81/58/91/557815891.db2.gz AREBPHBYGONHAA-NTCAYCPXSA-N 0 1 426.469 4.461 40 30 IIEBMN C=C(C)[C@H](O)Cc1c2c(c3occ(-c4ccc(O)cc4O)c(O)c-3c1=O)C=CC(C)(C)O2 ZINC000225461279 560043435 /nfs/dbraw/zinc/04/34/35/560043435.db2.gz RXHIWXYUYMRPNR-GOSISDBHSA-N 0 1 436.460 4.241 40 30 biogenic,in-vitro IIEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000020407207 525615713 /nfs/dbraw/zinc/61/57/13/525615713.db2.gz HWFCZCAJHAJCJJ-FYJGNVAPSA-N 0 1 440.437 4.363 40 30 IIEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000016923183 556649381 /nfs/dbraw/zinc/64/93/81/556649381.db2.gz PVSJIHNLCUMDBL-FYJGNVAPSA-N 0 1 440.437 4.363 40 30 IIEBMN COc1ccc(-n2ncc3c2C[C@@H]2CC[C@H]3N2Cc2ccc(C#CC(C)(C)O)cc2)cc1 ZINC000019080851 568853186 /nfs/dbraw/zinc/85/31/86/568853186.db2.gz BORSODNJDBETNI-WIOPSUGQSA-N 0 1 427.548 4.265 40 30 IIEBMN COc1ccc(/C=C\C(=O)c2c(OC)c3ccoc3c(OC)c2OCCN(C)C)cc1 ZINC000111357661 569262513 /nfs/dbraw/zinc/26/25/13/569262513.db2.gz WKEFCGWXBSXUOD-FLIBITNWSA-N 0 1 425.481 4.295 40 30 IIEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000408740069 556211706 /nfs/dbraw/zinc/21/17/06/556211706.db2.gz CUNPQSLKXCVCIY-CGYLCNSDSA-N 0 1 426.712 4.413 40 30 IIEBMN CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc([N+](=O)[O-])c1O ZINC000409245193 557026989 /nfs/dbraw/zinc/02/69/89/557026989.db2.gz OUEBTLVBBNDDLL-SYFXMVHNSA-N 0 1 431.445 4.462 40 30 IIEBMN