smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2C)cc1 ZINC000018180962 525222976 /nfs/dbraw/zinc/22/29/76/525222976.db2.gz JROKYHVVNFFSPS-GOSISDBHSA-N 0 1 383.400 2.921 40 30 GFEBMN O=C(COc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1)N1CCOCC1 ZINC000033765915 526947260 /nfs/dbraw/zinc/94/72/60/526947260.db2.gz QBQAOBNNLOGATF-BKUYFWCQSA-N 0 1 396.472 2.980 40 30 GFEBMN O=C(COc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1)N1CCOCC1 ZINC000033765915 526947265 /nfs/dbraw/zinc/94/72/65/526947265.db2.gz QBQAOBNNLOGATF-BKUYFWCQSA-N 0 1 396.472 2.980 40 30 GFEBMN Cc1sc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(C)C3=O)c2C)c(C#N)c1C ZINC000408995022 231143461 /nfs/dbraw/zinc/14/34/61/231143461.db2.gz KTOJUGDZKCWFDB-AUWJEWJLSA-N 0 1 382.445 2.736 40 30 GFEBMN CN1CC[C@@H](COCc2ccccn2)CC12CN(C(=O)c1cccc(C#N)c1)C2 ZINC000306128024 206199523 /nfs/dbraw/zinc/19/95/23/206199523.db2.gz GNXOZEYOQRMIKH-LJQANCHMSA-N 0 1 390.487 2.706 40 30 GFEBMN C#CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000408881349 527091184 /nfs/dbraw/zinc/09/11/84/527091184.db2.gz IYCHAIDSJZCPLJ-ATVHPVEESA-N 0 1 392.436 2.539 40 30 GFEBMN Cc1ccc(N2C(=O)C(=CNc3cccc([N+](=O)[O-])c3)C(=O)NC2=S)cc1 ZINC000408754021 231111466 /nfs/dbraw/zinc/11/14/66/231111466.db2.gz LMTXZRLDSWFOIR-RPJLVFAOSA-N 0 1 382.401 2.670 40 30 GFEBMN COc1ccc(CNC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408761784 570471354 /nfs/dbraw/zinc/47/13/54/570471354.db2.gz BLRVOQDLAHGNPV-RHLNUJDMSA-N 0 1 381.457 2.639 40 30 GFEBMN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccnc1 ZINC000005409204 570664183 /nfs/dbraw/zinc/66/41/83/570664183.db2.gz YUEWZOOIHCAHEP-SJLPKXTDSA-N 0 1 382.391 2.978 40 30 GFEBMN Cc1ccc(N2C(=O)C(=CNc3ccc([N+](=O)[O-])cc3C)C(=O)NC2=S)cc1 ZINC000408765384 231112825 /nfs/dbraw/zinc/11/28/25/231112825.db2.gz LKGBFRVPMSRKMM-RKQRPNFGSA-N 0 1 396.428 2.978 40 30 GFEBMN CN1CC[C@H](COCc2ccncc2)CC12CN(C(=O)c1cccc(C#N)c1)C2 ZINC000306140449 206205767 /nfs/dbraw/zinc/20/57/67/206205767.db2.gz UTYXBSJYQHVUKG-FQEVSTJZSA-N 0 1 390.487 2.706 40 30 GFEBMN COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2C)c1 ZINC000018119499 524112060 /nfs/dbraw/zinc/11/20/60/524112060.db2.gz SWLMZMLTKPAMMH-GOSISDBHSA-N 0 1 383.400 2.921 40 30 GFEBMN COC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408756919 570544616 /nfs/dbraw/zinc/54/46/16/570544616.db2.gz VHEMYOFHWADDPC-NBZOHKLQSA-N 0 1 395.440 2.548 40 30 GFEBMN N#Cc1ccc(CN2CCOC[C@@]3(CC(=O)N(c4ccc(F)cc4)C3)C2)cc1 ZINC000585104169 570710982 /nfs/dbraw/zinc/71/09/82/570710982.db2.gz JXAWUUNFDIGMIQ-QFIPXVFZSA-N 0 1 379.435 2.953 40 30 GFEBMN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])cc1OC ZINC000100044628 521992759 /nfs/dbraw/zinc/99/27/59/521992759.db2.gz ZMDJNTVKTRBFPE-LZYBPNLTSA-N 0 1 391.296 2.874 40 30 GFEBMN COc1ccc(C(=O)C2=C(O)C(=O)N(CC(OC)OC)[C@@H]2c2ccccc2)cc1 ZINC000066088829 523549940 /nfs/dbraw/zinc/54/99/40/523549940.db2.gz OBICKFCNOUKQSD-LJQANCHMSA-N 0 1 397.427 2.892 40 30 GFEBMN COc1ccc([C@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)c(OC)c1OC ZINC000020637898 525433276 /nfs/dbraw/zinc/43/32/76/525433276.db2.gz FVZDPMWRIBUKNP-WBMJQRKESA-N 0 1 378.388 2.743 40 30 GFEBMN CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2ccc(C(C)C)cc2)[n-]c1=O ZINC000013634052 570764643 /nfs/dbraw/zinc/76/46/43/570764643.db2.gz SFYVVLAAVFLSLI-UHFFFAOYSA-N 0 1 385.468 2.756 40 30 GFEBMN Cc1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000408742699 231110766 /nfs/dbraw/zinc/11/07/66/231110766.db2.gz XWPWLFQRWIIMNO-FVOVHSBVSA-N 0 1 382.401 2.670 40 30 GFEBMN COc1cc([C@@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)cc(OC)c1OC ZINC000020638001 522932405 /nfs/dbraw/zinc/93/24/05/522932405.db2.gz CDMRKIFWCTVVEZ-SJKOYZFVSA-N 0 1 378.388 2.743 40 30 GFEBMN COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC#N)cc1OC ZINC000018021738 570922131 /nfs/dbraw/zinc/92/21/31/570922131.db2.gz DVCWSEUBSBJPOK-GOSISDBHSA-N 0 1 378.384 2.806 40 30 GFEBMN C=CCn1cc(C[N@@H+]2CCc3c(nc4cc(C(C)(C)C)[n-]n4c3=O)C2)c(C)n1 ZINC000072339332 519280028 /nfs/dbraw/zinc/28/00/28/519280028.db2.gz PFKWOZCKYMMZGV-UHFFFAOYSA-N 0 1 380.496 2.982 40 30 GFEBMN C=CCn1cc(C[N@H+]2CCc3c(nc4cc(C(C)(C)C)[n-]n4c3=O)C2)c(C)n1 ZINC000072339332 519280035 /nfs/dbraw/zinc/28/00/35/519280035.db2.gz PFKWOZCKYMMZGV-UHFFFAOYSA-N 0 1 380.496 2.982 40 30 GFEBMN OCCCNc1nc(NNc2c(F)c(F)cc(F)c2F)cc(C(F)(F)F)n1 ZINC000328985280 570210829 /nfs/dbraw/zinc/21/08/29/570210829.db2.gz HRXNPKJMIRKKSZ-UHFFFAOYSA-N 0 1 399.270 2.707 40 30 GFEBMN CCOC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)c1 ZINC000408740149 528246780 /nfs/dbraw/zinc/24/67/80/528246780.db2.gz IXIAMLHBOWMOPB-GKXUUXLPSA-N 0 1 395.440 2.630 40 30 GFEBMN O=C(C1=C(O)C(=O)N(CO)[C@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000005887533 570460156 /nfs/dbraw/zinc/46/01/56/570460156.db2.gz BMRWDCUPSLAQQX-HNNXBMFYSA-N 0 1 388.217 2.977 40 30 GFEBMN C=C(C)COc1ccccc1CN1CCC(O)(c2cnc(OC)nc2OC)CC1 ZINC000012186379 206245212 /nfs/dbraw/zinc/24/52/12/206245212.db2.gz WUYFXSGLIJYAJW-UHFFFAOYSA-N 0 1 399.491 2.932 40 30 GFEBMN COC1C(=O)OCC1=C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000017157912 522649518 /nfs/dbraw/zinc/64/95/18/522649518.db2.gz LYDZKDONHQRKAF-SILNSSARSA-N 0 1 398.331 2.777 40 30 GFEBMN Cc1cc([N+](=O)[O-])ccc1NC=C1C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000408740417 231109715 /nfs/dbraw/zinc/10/97/15/231109715.db2.gz KFEMCGZNTSBTIK-LEBHLANCSA-N 0 1 382.401 2.670 40 30 GFEBMN COC(=O)c1ccccc1NC=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O ZINC000408767283 534286578 /nfs/dbraw/zinc/28/65/78/534286578.db2.gz YXHUEIGLAXKYRL-FPQGOQEYSA-N 0 1 395.440 2.548 40 30 GFEBMN Oc1c(Cl)cc(Cl)cc1CN=Nc1ncc(F)c(N2CCOCC2)n1 ZINC000009236008 551103381 /nfs/dbraw/zinc/10/33/81/551103381.db2.gz GMLGUPDHGWEOAU-IFRROFPPSA-N 0 1 386.214 2.911 40 30 GFEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(C)[C@@H]2c2ccccc2OC)cc1OC ZINC000005408725 570664013 /nfs/dbraw/zinc/66/40/13/570664013.db2.gz KVJRXEGTUPQQEP-GOSISDBHSA-N 0 1 383.400 2.921 40 30 GFEBMN Cc1ccc(N2C(=O)C(=CNc3ccc([N+](=O)[O-])cc3)C(=O)NC2=S)cc1 ZINC000408753413 231111909 /nfs/dbraw/zinc/11/19/09/231111909.db2.gz IRVSXWLVKQIPEI-GDXCHIGESA-N 0 1 382.401 2.670 40 30 GFEBMN CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc([N+](=O)[O-])c1O ZINC000020195810 570247088 /nfs/dbraw/zinc/24/70/88/570247088.db2.gz LFGYDHCOABJYOQ-RGVLZGJSSA-N 0 1 375.381 2.840 40 30 GFEBMN COC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1 ZINC000408755540 570545053 /nfs/dbraw/zinc/54/50/53/570545053.db2.gz QPNYHYSWDZSNBA-XYHOIZSOSA-N 0 1 395.440 2.548 40 30 GFEBMN CC(=O)Nc1ccc(C#CC2(NC(=O)[C@H](C)N3CCCC3)CCCCC2)cn1 ZINC000019079827 209171876 /nfs/dbraw/zinc/17/18/76/209171876.db2.gz FYSVHQSBLGVZGM-KRWDZBQOSA-N 0 1 382.508 2.695 40 30 GFEBMN C=C1N=C(SCC#N)N[C@H](c2ccc(OC)cc2OC)C1C(=O)OCC ZINC000408985950 528617334 /nfs/dbraw/zinc/61/73/34/528617334.db2.gz BMWDIWONGBTGRH-MRXNPFEDSA-N 0 1 375.450 2.798 40 30 GFEBMN CCOC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)c1 ZINC000408740150 528246561 /nfs/dbraw/zinc/24/65/61/528246561.db2.gz IXIAMLHBOWMOPB-SVZNOHIVSA-N 0 1 395.440 2.630 40 30 GFEBMN C[C@@H](CO)Nc1nc(NNc2c(F)c(F)cc(F)c2F)cc(C(F)(F)F)n1 ZINC000329047119 570214788 /nfs/dbraw/zinc/21/47/88/570214788.db2.gz UEUZLAGMSHNWKM-YFKPBYRVSA-N 0 1 399.270 2.705 40 30 GFEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@H]2c2ccccn2)cc1 ZINC000013640678 570623340 /nfs/dbraw/zinc/62/33/40/570623340.db2.gz WEJPCUKVEKVQBZ-IBGZPJMESA-N 0 1 388.427 2.934 40 30 GFEBMN CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc([N+](=O)[O-])cc3)S2)cc1 ZINC000005006074 570652576 /nfs/dbraw/zinc/65/25/76/570652576.db2.gz ZLVHTJHHVDYTCI-RONKMWSCSA-N 0 1 397.460 2.825 40 30 GFEBMN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCO)c(OC)c1 ZINC000005408965 570664199 /nfs/dbraw/zinc/66/41/99/570664199.db2.gz IQLYGBOILXWPLM-IBGZPJMESA-N 0 1 397.427 2.583 40 30 GFEBMN CN1CCN(c2ccc(CNC(=S)Nc3ccc(CC#N)cc3)cc2)CC1 ZINC000225776224 529777372 /nfs/dbraw/zinc/77/73/72/529777372.db2.gz JOGXGHHHCOBZID-UHFFFAOYSA-N 0 1 379.533 2.991 40 30 GFEBMN C=CCNC(=O)NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2c1cc(-c2ccco2)nc(C)n1 ZINC000015672608 571041368 /nfs/dbraw/zinc/04/13/68/571041368.db2.gz JYBXRTIPQSRBCY-BBWFWOEESA-N 0 1 381.480 2.708 40 30 biogenic,in-vitro GFEBMN C=CCNC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccco2)nc(C)n1 ZINC000015672608 571041374 /nfs/dbraw/zinc/04/13/74/571041374.db2.gz JYBXRTIPQSRBCY-BBWFWOEESA-N 0 1 381.480 2.708 40 30 biogenic,in-vitro GFEBMN CN1CC[C@@H](COCc2ccncc2)CC12CN(C(=O)c1cccc(C#N)c1)C2 ZINC000306140450 212053574 /nfs/dbraw/zinc/05/35/74/212053574.db2.gz UTYXBSJYQHVUKG-HXUWFJFHSA-N 0 1 390.487 2.706 40 30 GFEBMN C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C1=O ZINC000113833369 526407315 /nfs/dbraw/zinc/40/73/15/526407315.db2.gz ARHPLZQFENDFJT-UNOMPAQXSA-N 0 1 387.395 2.785 40 30 GFEBMN COc1cccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)n1 ZINC000096112293 560060822 /nfs/dbraw/zinc/06/08/22/560060822.db2.gz LPIAZQZPYWOQPX-QAPCUYQASA-N 0 1 381.411 2.577 40 30 biogenic,in-vitro GFEBMN N#Cc1ccc(NC[C@H]2CC[C@@]3(COCCN(Cc4cccc(O)c4)C3)O2)nc1 ZINC000306123885 212045499 /nfs/dbraw/zinc/04/54/99/212045499.db2.gz AZNIDBASKWTJTN-IFMALSPDSA-N 0 1 394.475 2.521 40 30 GFEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(C)cc3[N+](=O)[O-])C(=O)NC2=S)cc1 ZINC000015745660 136201822 /nfs/dbraw/zinc/20/18/22/136201822.db2.gz JHWCAJAXNVXCIF-IPZKOZABSA-N 0 1 396.428 2.978 40 30 GFEBMN COCc1cc(C)nc(NNC=C2C(C)=NN(c3ccccc3)C2=O)c1C#N ZINC000005336725 570555692 /nfs/dbraw/zinc/55/56/92/570555692.db2.gz LZHCUENFFXNJAG-WQRHYEAKSA-N 0 1 376.420 2.631 40 30 GFEBMN CCOC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408739618 528195547 /nfs/dbraw/zinc/19/55/47/528195547.db2.gz DFTKOBMXCZEYQK-GKXUUXLPSA-N 0 1 395.440 2.630 40 30 GFEBMN N#Cc1c(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)sc2c1CCCC2 ZINC000005022350 570398404 /nfs/dbraw/zinc/39/84/04/570398404.db2.gz WRALYSMFIKFFEE-ZROIWOOFSA-N 0 1 396.428 2.666 40 30 GFEBMN N#Cc1ccc2nc(CO[C@H]3CN(Cc4ccc5c(c4)OCO5)C[C@H]3F)[nH]c2c1 ZINC000096112285 560060790 /nfs/dbraw/zinc/06/07/90/560060790.db2.gz ADJDNNHEDQDFRP-QRWLVFNGSA-N 0 1 394.406 2.902 40 30 biogenic,in-vitro GFEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(N(C)C)cc3)C(=O)NC2=S)cc1 ZINC000408763227 231112914 /nfs/dbraw/zinc/11/29/14/231112914.db2.gz IIWLAEROZPNCEH-KKJJZKEWSA-N 0 1 380.473 2.827 40 30 GFEBMN COc1ccc([C@@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)c(OC)c1OC ZINC000020637894 525271084 /nfs/dbraw/zinc/27/10/84/525271084.db2.gz FVZDPMWRIBUKNP-MLGOLLRUSA-N 0 1 378.388 2.743 40 30 GFEBMN COC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1 ZINC000408755534 570545078 /nfs/dbraw/zinc/54/50/78/570545078.db2.gz QPNYHYSWDZSNBA-BTZNOAQDSA-N 0 1 395.440 2.548 40 30 GFEBMN COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2C)cc1 ZINC000005408733 570664269 /nfs/dbraw/zinc/66/42/69/570664269.db2.gz JROKYHVVNFFSPS-SFHVURJKSA-N 0 1 383.400 2.921 40 30 GFEBMN N#Cc1ccc(CN2CCOC[C@]3(CC(=O)N(c4ccc(F)cc4)C3)C2)cc1 ZINC000585104165 570711277 /nfs/dbraw/zinc/71/12/77/570711277.db2.gz JXAWUUNFDIGMIQ-JOCHJYFZSA-N 0 1 379.435 2.953 40 30 GFEBMN CCOc1cc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC#N)ccc1O ZINC000005444449 520782832 /nfs/dbraw/zinc/78/28/32/520782832.db2.gz WMGXFOACUPHNKS-SFHVURJKSA-N 0 1 378.384 2.893 40 30 GFEBMN COc1cc([C@@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)cc(OC)c1OC ZINC000020638009 522934788 /nfs/dbraw/zinc/93/47/88/522934788.db2.gz CDMRKIFWCTVVEZ-YVEFUNNKSA-N 0 1 378.388 2.743 40 30 GFEBMN COc1cc([C@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)cc(OC)c1OC ZINC000020638013 522969012 /nfs/dbraw/zinc/96/90/12/522969012.db2.gz CDMRKIFWCTVVEZ-SJCJKPOMSA-N 0 1 378.388 2.743 40 30 GFEBMN C=CCn1c2ccccc2nc1N1CCC(C(=O)NCCc2cnc[nH]2)CC1 ZINC000012116497 570235376 /nfs/dbraw/zinc/23/53/76/570235376.db2.gz NUWXTHWQHLNODK-UHFFFAOYSA-N 0 1 378.480 2.521 40 30 GFEBMN NC(=S)NN=Cc1ccc(Sc2nc(-c3ccccc3)n[nH]2)c([N+](=O)[O-])c1 ZINC000409192528 231177307 /nfs/dbraw/zinc/17/73/07/231177307.db2.gz YLCVAEISQKLWRG-GIJQJNRQSA-N 0 1 399.461 2.698 40 30 GFEBMN CC(C)CCn1c(NN=Cc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C ZINC000012559314 519700345 /nfs/dbraw/zinc/70/03/45/519700345.db2.gz WKESRSGIANVHHM-KEBDBYFISA-N 0 1 388.859 2.569 40 30 GFEBMN CCOc1cc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC#N)ccc1O ZINC000018086920 520773814 /nfs/dbraw/zinc/77/38/14/520773814.db2.gz WMGXFOACUPHNKS-GOSISDBHSA-N 0 1 378.384 2.893 40 30 GFEBMN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OC ZINC000409374239 526834370 /nfs/dbraw/zinc/83/43/70/526834370.db2.gz ZIVCRGJRPUFXEB-XNTDXEJSSA-N 0 1 382.372 2.515 40 30 GFEBMN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC#N)c1 ZINC000005445652 570662696 /nfs/dbraw/zinc/66/26/96/570662696.db2.gz GTBNOISDTPIMEO-SFHVURJKSA-N 0 1 378.384 2.806 40 30 GFEBMN Cc1ccc(N2C(=O)C(=CNc3cccc([N+](=O)[O-])c3)C(=O)NC2=S)cc1 ZINC000408754015 231111920 /nfs/dbraw/zinc/11/19/20/231111920.db2.gz LMTXZRLDSWFOIR-GDXCHIGESA-N 0 1 382.401 2.670 40 30 GFEBMN CCNC(=S)N/N=C/c1cc(Br)cc(Br)c1O ZINC000006154285 570738631 /nfs/dbraw/zinc/73/86/31/570738631.db2.gz PZLNDRPABDGZQI-LHHJGKSTSA-N 0 1 381.093 2.735 40 30 GFEBMN 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CC(=O)Nc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408758041 570615023 /nfs/dbraw/zinc/61/50/23/570615023.db2.gz FXSJHGJXSAZILR-QREGZJMFSA-N 0 1 394.456 2.720 40 30 GFEBMN CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1 ZINC000004860335 570998225 /nfs/dbraw/zinc/99/82/25/570998225.db2.gz SYKYHMVZDRINRP-OAGGEKHMSA-N 0 1 381.480 2.767 40 30 GFEBMN Cc1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000408742702 231110893 /nfs/dbraw/zinc/11/08/93/231110893.db2.gz XWPWLFQRWIIMNO-LEBHLANCSA-N 0 1 382.401 2.670 40 30 GFEBMN CC(=O)Nc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408758040 570615057 /nfs/dbraw/zinc/61/50/57/570615057.db2.gz FXSJHGJXSAZILR-BYINCCNUSA-N 0 1 394.456 2.720 40 30 GFEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(C)[C@H]2c2ccccc2OC)cc1OC ZINC000005408738 570664065 /nfs/dbraw/zinc/66/40/65/570664065.db2.gz KVJRXEGTUPQQEP-SFHVURJKSA-N 0 1 383.400 2.921 40 30 GFEBMN COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2C)c1 ZINC000005408735 570664150 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2.571 40 30 GFEBMN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OCC ZINC000004992981 571042911 /nfs/dbraw/zinc/04/29/11/571042911.db2.gz IVGMVAYNQNLSEB-FOWTUZBSSA-N 0 1 382.416 2.502 40 30 GFEBMN C=CCOc1ccc(CN2C[C@H]3C(=O)Nc4ccccc4C(=O)N[C@@]3(C)C2)cc1 ZINC000012231461 209163704 /nfs/dbraw/zinc/16/37/04/209163704.db2.gz VUOIREQLGFFYGP-CVDCTZTESA-N 0 1 391.471 2.824 40 30 GFEBMN Fc1ccc(N=c2nc3[nH]onc-3nc2N=NC=CCc2ccccc2)cc1 ZINC000408721235 231104481 /nfs/dbraw/zinc/10/44/81/231104481.db2.gz NABQWANTRBZOCV-LGCJVJRSSA-N 0 1 375.367 2.850 40 30 GFEBMN O=C(C1=C(O)C(=O)N(CO)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000005887734 209620056 /nfs/dbraw/zinc/62/00/56/209620056.db2.gz BMRWDCUPSLAQQX-OAHLLOKOSA-N 0 1 388.217 2.977 40 30 GFEBMN COc1cc(OC)c(OC)c([C@@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)c1 ZINC000020637974 522817267 /nfs/dbraw/zinc/81/72/67/522817267.db2.gz UZJZXKBMCLNZKC-CXAGYDPISA-N 0 1 378.388 2.743 40 30 GFEBMN CN(C)c1nc(N=NCc2cccc([N+](=O)[O-])c2)nc(NCc2ccccc2)n1 ZINC000005319433 522331806 /nfs/dbraw/zinc/33/18/06/522331806.db2.gz ZSZFHFSTMCSHDB-FYJGNVAPSA-N 0 1 392.423 2.904 40 30 GFEBMN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC#N)c1 ZINC000018044347 524891241 /nfs/dbraw/zinc/89/12/41/524891241.db2.gz GTBNOISDTPIMEO-GOSISDBHSA-N 0 1 378.384 2.806 40 30 GFEBMN C=C1N=C(SCC#N)N[C@@H](c2ccc(OC)cc2OC)C1C(=O)OCC ZINC000408985942 528616920 /nfs/dbraw/zinc/61/69/20/528616920.db2.gz BMWDIWONGBTGRH-INIZCTEOSA-N 0 1 375.450 2.798 40 30 GFEBMN O=[N+]([O-])c1ccc(Br)c(-c2ccc(CN=Nc3nn[nH]n3)o2)c1 ZINC000005568373 551097944 /nfs/dbraw/zinc/09/79/44/551097944.db2.gz MTUAOCYVPCPMGN-MKMNVTDBSA-N 0 1 378.146 2.576 40 30 GFEBMN COc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)cn1 ZINC000096112294 560060710 /nfs/dbraw/zinc/06/07/10/560060710.db2.gz DXIQEKVFAYRSOX-QAPCUYQASA-N 0 1 381.411 2.577 40 30 biogenic,in-vitro GFEBMN N#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1 ZINC000006258652 570474344 /nfs/dbraw/zinc/47/43/44/570474344.db2.gz UNEBPEOFYBQIRQ-KAMYIIQDSA-N 0 1 381.388 2.559 40 30 GFEBMN COc1ccc([C@@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)c(OC)c1OC ZINC000020637902 525272116 /nfs/dbraw/zinc/27/21/16/525272116.db2.gz FVZDPMWRIBUKNP-BLLLJJGKSA-N 0 1 378.388 2.743 40 30 GFEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(C)c([N+](=O)[O-])c3)C(=O)NC2=S)cc1 ZINC000408757431 570545338 /nfs/dbraw/zinc/54/53/38/570545338.db2.gz ZVUCCYZYMHOZJD-VYXQJKENSA-N 0 1 396.428 2.978 40 30 GFEBMN COCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1 ZINC000102683995 523344464 /nfs/dbraw/zinc/34/44/64/523344464.db2.gz JCDQSIUEFOHQCL-ULQDDVLXSA-N 0 1 395.507 2.872 40 30 GFEBMN COc1ccc(C(=O)C2=C(O)C(=O)N(CC(OC)OC)[C@H]2c2ccccc2)cc1 ZINC000066088830 523550906 /nfs/dbraw/zinc/55/09/06/523550906.db2.gz OBICKFCNOUKQSD-IBGZPJMESA-N 0 1 397.427 2.892 40 30 GFEBMN C[C@H](CO)Nc1nc(NNc2c(F)c(F)cc(F)c2F)cc(C(F)(F)F)n1 ZINC000329047116 570214912 /nfs/dbraw/zinc/21/49/12/570214912.db2.gz UEUZLAGMSHNWKM-RXMQYKEDSA-N 0 1 399.270 2.705 40 30 GFEBMN CC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1 ZINC000408755012 570544905 /nfs/dbraw/zinc/54/49/05/570544905.db2.gz PLEYLYKYTLSDKL-BYINCCNUSA-N 0 1 379.441 2.964 40 30 GFEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(C)c([N+](=O)[O-])c3)C(=O)NC2=S)cc1 ZINC000408757425 570545484 /nfs/dbraw/zinc/54/54/84/570545484.db2.gz ZVUCCYZYMHOZJD-IXJMWADBSA-N 0 1 396.428 2.978 40 30 GFEBMN Cc1ccc(N2C(=O)C(=CNc3ccc([N+](=O)[O-])cc3C)C(=O)NC2=S)cc1 ZINC000408765382 231112816 /nfs/dbraw/zinc/11/28/16/231112816.db2.gz LKGBFRVPMSRKMM-ANQVYJHKSA-N 0 1 396.428 2.978 40 30 GFEBMN C=CCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 ZINC000223414760 526677321 /nfs/dbraw/zinc/67/73/21/526677321.db2.gz GUCNNLIQUCAYHT-UHFFFAOYSA-N 0 1 393.277 2.562 40 30 GFEBMN CCOc1c(Br)cc(Br)cc1CN=Nc1nn[nH]n1 ZINC000006758624 570282569 /nfs/dbraw/zinc/28/25/69/570282569.db2.gz SZYRXPSWKHWYQV-WLRTZDKTSA-N 0 1 390.039 2.569 40 30 GFEBMN N#Cc1ccc(CNC(=O)[C@@H]2Cc3nc[nH]c3CN2Cc2ccc(F)cc2)cc1 ZINC000015676328 221340288 /nfs/dbraw/zinc/34/02/88/221340288.db2.gz ZWMYPNRGBLIBMM-NRFANRHFSA-N 0 1 389.434 2.664 40 30 biogenic,in-vitro GFEBMN N#Cc1ccc(CNC(=O)[C@@H]2Cc3nc[nH]c3CN2CC2CCCCC2)cc1 ZINC000015676326 221340012 /nfs/dbraw/zinc/34/00/12/221340012.db2.gz UXKPCLKUTNYPMZ-NRFANRHFSA-N 0 1 377.492 2.905 40 30 biogenic,in-vitro GFEBMN COc1cc([C@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)cc(OC)c1OC ZINC000020638005 522969036 /nfs/dbraw/zinc/96/90/36/522969036.db2.gz CDMRKIFWCTVVEZ-PXAZEXFGSA-N 0 1 378.388 2.743 40 30 GFEBMN O=[N+]([O-])c1ccc([N-][NH+]=Cc2ccc(N3CCOCC3)c(F)c2)c([N+](=O)[O-])c1 ZINC000409135478 231169943 /nfs/dbraw/zinc/16/99/43/231169943.db2.gz RJUCHOZZOFFZCL-YBFXNURJSA-N 0 1 389.343 2.925 40 30 GFEBMN C#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OC ZINC000408869752 527090906 /nfs/dbraw/zinc/09/09/06/527090906.db2.gz UDYLWBDWOWGOSI-VBKFSLOCSA-N 0 1 392.436 2.539 40 30 GFEBMN CCNC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(C3(C#N)CC3)cc2)c1 ZINC000223016992 570437474 /nfs/dbraw/zinc/43/74/74/570437474.db2.gz OCUAHIJRDRDPGW-UHFFFAOYSA-N 0 1 399.472 2.801 40 30 GFEBMN COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC#N)c(OC)c1 ZINC000005445641 570662786 /nfs/dbraw/zinc/66/27/86/570662786.db2.gz COTQJCMJIWMUNU-SFHVURJKSA-N 0 1 378.384 2.806 40 30 GFEBMN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccnc1 ZINC000005409208 570664256 /nfs/dbraw/zinc/66/42/56/570664256.db2.gz YUEWZOOIHCAHEP-AEFFLSMTSA-N 0 1 382.391 2.978 40 30 GFEBMN CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc([N+](=O)[O-])c3)S2)cc1 ZINC000005680359 570666024 /nfs/dbraw/zinc/66/60/24/570666024.db2.gz ZGPMMUYFZNAFIM-RONKMWSCSA-N 0 1 397.460 2.825 40 30 GFEBMN COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC#N)c(OC)c1 ZINC000018037154 221386439 /nfs/dbraw/zinc/38/64/39/221386439.db2.gz COTQJCMJIWMUNU-GOSISDBHSA-N 0 1 378.384 2.806 40 30 GFEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@@H]2c2ccccn2)cc1 ZINC000013640676 570623740 /nfs/dbraw/zinc/62/37/40/570623740.db2.gz WEJPCUKVEKVQBZ-LJQANCHMSA-N 0 1 388.427 2.934 40 30 GFEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(C)cc3[N+](=O)[O-])C(=O)NC2=S)cc1 ZINC000015745661 136201902 /nfs/dbraw/zinc/20/19/02/136201902.db2.gz JHWCAJAXNVXCIF-FHOUHHFSSA-N 0 1 396.428 2.978 40 30 GFEBMN CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2cccc3ccccc32)[n-]c1=O ZINC000020477899 520715842 /nfs/dbraw/zinc/71/58/42/520715842.db2.gz FFBJHYOIPPLWLP-UHFFFAOYSA-N 0 1 393.447 2.786 40 30 GFEBMN COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC#N)cc1OC ZINC000005445761 570662763 /nfs/dbraw/zinc/66/27/63/570662763.db2.gz DVCWSEUBSBJPOK-SFHVURJKSA-N 0 1 378.384 2.806 40 30 GFEBMN