smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c[nH+]cc1[C@@](O)(C#Cc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3cccnc32)c1 ZINC000013488750 562968320 /nfs/dbraw/zinc/96/83/20/562968320.db2.gz OCGBVMDVBLYKEO-SSEXGKCCSA-N 1 2 465.516 4.666 1 30 JJEFLO N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2c3ccccc3CCN(Cc3ccccc3Cl)C2=O)cc1 ZINC000013589503 562978003 /nfs/dbraw/zinc/97/80/03/562978003.db2.gz OJUQOLIQROCOEZ-MUUNZHRXSA-N 1 2 496.014 4.872 1 30 JJEFLO N#Cc1ccc(Cn2c[nH+]cc2CN(Cc2ccccc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1 ZINC000013863879 563003639 /nfs/dbraw/zinc/00/36/39/563003639.db2.gz GCCKPAUGIAPVNW-LJAQVGFWSA-N 1 2 475.596 4.606 1 30 JJEFLO N#Cc1cnc2cnc(NCC[NH+]3CCOCC3)cc2c1Nc1ccc(Cc2ccccc2)cc1 ZINC000028529865 563068505 /nfs/dbraw/zinc/06/85/05/563068505.db2.gz PXRDIWAVNLQFBI-UHFFFAOYSA-N 1 2 464.573 4.580 1 30 JJEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(C#CCOc5ccccc5)s4)n[nH]c2-3)CC1 ZINC000028641227 563072368 /nfs/dbraw/zinc/07/23/68/563072368.db2.gz WYZQHQXTFISUNC-UHFFFAOYSA-N 1 2 480.637 4.887 1 30 JJEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c(-c4ccc(C#CCOc5ccccc5)s4)n[nH]c2-3)CC1 ZINC000028641227 563072369 /nfs/dbraw/zinc/07/23/69/563072369.db2.gz WYZQHQXTFISUNC-UHFFFAOYSA-N 1 2 480.637 4.887 1 30 JJEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(C#CCOc3ccccc3)s2)CC1 ZINC000028641227 563072370 /nfs/dbraw/zinc/07/23/70/563072370.db2.gz WYZQHQXTFISUNC-UHFFFAOYSA-N 1 2 480.637 4.887 1 30 JJEFLO Cn1c[nH+]cc1[C@](O)(c1cc2cc([N+](=O)[O-])cc(-c3cccc(C#N)c3)c2o1)c1ccc(C#N)cc1 ZINC000039029986 563136080 /nfs/dbraw/zinc/13/60/80/563136080.db2.gz NYEPLLLECMESPU-MHZLTWQESA-N 1 2 475.464 4.769 1 30 in-vitro JJEFLO Cn1c[nH+]cc1[C@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccc(C#N)cc3)c2o1)c1ccc(C#N)cc1 ZINC000040836687 563149109 /nfs/dbraw/zinc/14/91/09/563149109.db2.gz YBRQTVAZFOIBMQ-MHZLTWQESA-N 1 2 475.464 4.769 1 30 JJEFLO COC(=O)c1cc2cc([C@](O)(c3c[nH+]cn3C)c3ccc(C#N)cc3)oc2c(-c2cccc(OC)c2)c1 ZINC000040873032 563151646 /nfs/dbraw/zinc/15/16/46/563151646.db2.gz JRYNPHOWGSLDME-GDLZYMKVSA-N 1 2 493.519 4.784 1 30 JJEFLO C=CCN1CCN(C(=O)Nc2ccc(Oc3cc[nH+]c4cc(OC)c(OC)cc43)c(F)c2)C1=O ZINC000045286839 563184133 /nfs/dbraw/zinc/18/41/33/563184133.db2.gz HUJDVSDTOYLYKD-UHFFFAOYSA-N 1 2 466.469 4.639 1 30 JJEFLO N#Cc1ccccc1/C=C\C(=O)N1CC[C@@H]([N@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@@H](F)C1 ZINC000049048893 563199704 /nfs/dbraw/zinc/19/97/04/563199704.db2.gz FTJYPFRYLYIRQA-FFPBMOSHSA-N 1 2 472.539 4.747 1 30 JJEFLO N#Cc1ccccc1/C=C\C(=O)N1CC[C@@H]([N@@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@@H](F)C1 ZINC000049048893 563199706 /nfs/dbraw/zinc/19/97/06/563199706.db2.gz FTJYPFRYLYIRQA-FFPBMOSHSA-N 1 2 472.539 4.747 1 30 JJEFLO N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2c3ccccc3CCN(Cc3ccccc3Cl)C2=O)cc1 ZINC000013589504 562977999 /nfs/dbraw/zinc/97/79/99/562977999.db2.gz OJUQOLIQROCOEZ-NDEPHWFRSA-N 1 2 496.014 4.872 1 30 JJEFLO N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2c3ccccc3CCN(Cc3cccc(Cl)c3)C2=O)cc1 ZINC000013589508 562978053 /nfs/dbraw/zinc/97/80/53/562978053.db2.gz JUHFBGZNDZFVMC-NDEPHWFRSA-N 1 2 496.014 4.872 1 30 JJEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4cccc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1 ZINC000028641405 563072494 /nfs/dbraw/zinc/07/24/94/563072494.db2.gz MZHZFSXWTYKTDH-UHFFFAOYSA-N 1 2 474.608 4.826 1 30 JJEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2cccc(C#CCOc3ccccc3)c2)CC1 ZINC000028641405 563072496 /nfs/dbraw/zinc/07/24/96/563072496.db2.gz MZHZFSXWTYKTDH-UHFFFAOYSA-N 1 2 474.608 4.826 1 30 JJEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c(-c4cccc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1 ZINC000028641405 563072498 /nfs/dbraw/zinc/07/24/98/563072498.db2.gz MZHZFSXWTYKTDH-UHFFFAOYSA-N 1 2 474.608 4.826 1 30 JJEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2cccc(C#CCOc3ccccc3)c2)CC1 ZINC000028641405 563072500 /nfs/dbraw/zinc/07/25/00/563072500.db2.gz MZHZFSXWTYKTDH-UHFFFAOYSA-N 1 2 474.608 4.826 1 30 JJEFLO C[NH+]1CCN(C(=O)c2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1 ZINC000028641572 563072695 /nfs/dbraw/zinc/07/26/95/563072695.db2.gz DHIIDVRCCRSUHG-UHFFFAOYSA-N 1 2 494.620 4.528 1 30 JJEFLO C[NH+]1CCN(C(=O)c2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCOc3ccccc3)c2)CC1 ZINC000028641572 563072696 /nfs/dbraw/zinc/07/26/96/563072696.db2.gz DHIIDVRCCRSUHG-UHFFFAOYSA-N 1 2 494.620 4.528 1 30 JJEFLO Cn1c[nH+]cc1[C@@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccc(C#N)cc3)c2o1)c1ccc(C#N)cc1 ZINC000040836689 563149113 /nfs/dbraw/zinc/14/91/13/563149113.db2.gz YBRQTVAZFOIBMQ-HHHXNRCGSA-N 1 2 475.464 4.769 1 30 JJEFLO C[C@@]1(c2cccc3ccccc32)C(=O)N(CCCn2cc[nH+]c2)C(=O)N1Cc1ccccc1C#N ZINC000028572813 563071430 /nfs/dbraw/zinc/07/14/30/563071430.db2.gz CMJUYLXTUMAMFB-MUUNZHRXSA-N 1 2 463.541 4.678 1 30 JJEFLO C[C@]1(c2cccc3ccccc32)C(=O)N(CCCn2cc[nH+]c2)C(=O)N1Cc1ccccc1C#N ZINC000028572811 563071454 /nfs/dbraw/zinc/07/14/54/563071454.db2.gz CMJUYLXTUMAMFB-NDEPHWFRSA-N 1 2 463.541 4.678 1 30 JJEFLO N#Cc1ccc(Cn2c[nH+]cc2[C@H](O)c2ccc3c(c2)c(-c2cccc(Cl)c2)cc2nnnn23)cc1 ZINC000028712108 563076767 /nfs/dbraw/zinc/07/67/67/563076767.db2.gz MPLPDZAVWNUZBT-HHHXNRCGSA-N 1 2 491.942 4.796 1 30 JJEFLO N#Cc1cnc2cnc(NCC[NH+]3CCOCC3)cc2c1Nc1ccc(Nc2ccccc2)cc1 ZINC000028827272 563083010 /nfs/dbraw/zinc/08/30/10/563083010.db2.gz UMNUNNPKLHIZRK-UHFFFAOYSA-N 1 2 465.561 4.733 1 30 JJEFLO COc1cccc(-c2cc(C=O)cc3cc([C@@](O)(c4c[nH+]cn4C)c4ccc(C#N)cc4)oc32)c1 ZINC000040848823 563149689 /nfs/dbraw/zinc/14/96/89/563149689.db2.gz NKHVWSYSXNBDDJ-NDEPHWFRSA-N 1 2 463.493 4.810 1 30 JJEFLO N#Cc1ccccc1/C=C\C(=O)N1CC[C@H]([N@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@H](F)C1 ZINC000049048881 563199738 /nfs/dbraw/zinc/19/97/38/563199738.db2.gz FTJYPFRYLYIRQA-AONDSOHSSA-N 1 2 472.539 4.747 1 30 JJEFLO N#Cc1ccccc1/C=C\C(=O)N1CC[C@H]([N@@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@H](F)C1 ZINC000049048881 563199739 /nfs/dbraw/zinc/19/97/39/563199739.db2.gz FTJYPFRYLYIRQA-AONDSOHSSA-N 1 2 472.539 4.747 1 30 JJEFLO N#Cc1ccccc1/C=C/C(=O)N1CC[C@@H]([N@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@@H](F)C1 ZINC000049068300 563200944 /nfs/dbraw/zinc/20/09/44/563200944.db2.gz FTJYPFRYLYIRQA-LPAPZVOBSA-N 1 2 472.539 4.747 1 30 JJEFLO N#Cc1ccccc1/C=C/C(=O)N1CC[C@@H]([N@@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@@H](F)C1 ZINC000049068300 563200945 /nfs/dbraw/zinc/20/09/45/563200945.db2.gz FTJYPFRYLYIRQA-LPAPZVOBSA-N 1 2 472.539 4.747 1 30 JJEFLO CN(CC[NH+](C)C)c1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1 ZINC000053312934 563205810 /nfs/dbraw/zinc/20/58/10/563205810.db2.gz UYGVYXOUEMQEKH-UHFFFAOYSA-N 1 2 499.546 4.975 1 30 JJEFLO COc1cccc(-c2cc([N+](=O)[O-])cc3cc([C@@](N)(c4c[nH+]cn4C)c4ccc(C#N)cc4)oc32)c1 ZINC000003820261 562929209 /nfs/dbraw/zinc/92/92/09/562929209.db2.gz MWUKOHOBDTWNMQ-MHZLTWQESA-N 1 2 479.496 4.872 1 30 JJEFLO Cn1c[nH+]cc1[C@](O)(C#Cc1cccc(N)c1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013488745 562968308 /nfs/dbraw/zinc/96/83/08/562968308.db2.gz ZPHPMNJCCXXCGX-PMERELPUSA-N 1 2 454.533 4.982 1 30 JJEFLO CC[C@@]1(c2cccc(Oc3cc([C@](C)(O)c4c[nH+]cn4C)ccc3C#N)c2)CCCCN(C)C1=O ZINC000013523549 562971273 /nfs/dbraw/zinc/97/12/73/562971273.db2.gz ZCCICPFBBPENMT-NSOVKSMOSA-N 1 2 472.589 4.630 1 30 JJEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1C#Cc1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1 ZINC000013554087 562973562 /nfs/dbraw/zinc/97/35/62/562973562.db2.gz ITOOXSJDSBTQNY-MUUNZHRXSA-N 1 2 473.492 4.778 1 30 JJEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1C#Cc1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1 ZINC000013554086 562973582 /nfs/dbraw/zinc/97/35/82/562973582.db2.gz ITOOXSJDSBTQNY-NDEPHWFRSA-N 1 2 473.492 4.778 1 30 JJEFLO N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2c3ccccc3CCN(c3cc(F)cc(F)c3)C2=O)cc1 ZINC000013589514 562978038 /nfs/dbraw/zinc/97/80/38/562978038.db2.gz FMCXNNUWGSIOLI-MHZLTWQESA-N 1 2 483.522 4.501 1 30 JJEFLO Cn1c[nH+]cc1[C@@H](OCc1cn(CC#N)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000028374686 563062588 /nfs/dbraw/zinc/06/25/88/563062588.db2.gz HOZRKIFTGIPXPR-SANMLTNESA-N 1 2 469.932 4.604 1 30 JJEFLO CCCC[C@H]1CN(c2ccc(Cl)cc2)C(=O)CN1Cc1c[nH+]cn1Cc1ccc(C#N)cc1 ZINC000028968113 563089584 /nfs/dbraw/zinc/08/95/84/563089584.db2.gz IXLLTGJKZJCYIO-DEOSSOPVSA-N 1 2 461.997 4.864 1 30 JJEFLO CCC/[NH+]=C/C1=Cc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OCC)OCO3 ZINC000045302408 563186419 /nfs/dbraw/zinc/18/64/19/563186419.db2.gz VFLMBEXCDLINOI-WKZOZBLPSA-N 1 2 481.545 4.630 1 30 JJEFLO N#Cc1ccccc1/C=C/C(=O)N1CC[C@H]([N@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@@H](F)C1 ZINC000049068298 563200923 /nfs/dbraw/zinc/20/09/23/563200923.db2.gz FTJYPFRYLYIRQA-JIGWISGXSA-N 1 2 472.539 4.747 1 30 JJEFLO N#Cc1ccccc1/C=C/C(=O)N1CC[C@H]([N@@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@@H](F)C1 ZINC000049068298 563200924 /nfs/dbraw/zinc/20/09/24/563200924.db2.gz FTJYPFRYLYIRQA-JIGWISGXSA-N 1 2 472.539 4.747 1 30 JJEFLO COCC(=O)Nc1ccc(CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c(-c2cccc(OC)c2)c1 ZINC000013559193 562974693 /nfs/dbraw/zinc/97/46/93/562974693.db2.gz FWKRIHUCKMGEAT-LJAQVGFWSA-N 1 2 496.567 4.858 1 30 JJEFLO Cn1c[nH+]cc1[C@@H](OCc1c(-c2ccc(F)c(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587373 562977099 /nfs/dbraw/zinc/97/70/99/562977099.db2.gz ZGQAAHNNGHYZAB-VWLOTQADSA-N 1 2 487.922 4.628 1 30 JJEFLO Cn1c[nH+]cc1[C@H](OCc1c(-c2cccc(Cl)c2F)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587376 562977103 /nfs/dbraw/zinc/97/71/03/562977103.db2.gz MILFHOSIWZCDMY-RUZDIDTESA-N 1 2 487.922 4.628 1 30 JJEFLO CC(C)(C)CCc1ccc2cc1CN1CCN(Cc3c[nH+]cn3Cc3ccc(C#N)c(c3)O2)CC1=O ZINC000013589249 562977922 /nfs/dbraw/zinc/97/79/22/562977922.db2.gz FUMOSLFZEUUPBJ-UHFFFAOYSA-N 1 2 483.616 4.732 1 30 JJEFLO Clc1ccc([C@H](Cn2cc[nH+]c2)O/N=C/c2ccc(OCCN3CCOCC3)cc2)c(Cl)c1 ZINC000027551061 563046024 /nfs/dbraw/zinc/04/60/24/563046024.db2.gz PQRODDVLDCNIHF-BATDETSNSA-N 1 2 489.403 4.693 1 30 JJEFLO COc1cccc(-c2cc([N+](=O)[O-])cc3cc([C@](O)(c4c[nH+]cn4C)c4ccc(C#N)cc4)oc32)c1 ZINC000040409153 563140448 /nfs/dbraw/zinc/14/04/48/563140448.db2.gz PBMKCIIZEGBJQL-HHHXNRCGSA-N 1 2 480.480 4.906 1 30 JJEFLO N#Cc1c(NC(=O)c2ccco2)nc(-c2ccc(F)cc2O)cc1-c1cccc(N2CCC[NH2+]CC2)c1 ZINC000053243974 563205421 /nfs/dbraw/zinc/20/54/21/563205421.db2.gz VMMDZAGBASIIIB-UHFFFAOYSA-N 1 2 497.530 4.777 1 30 JJEFLO C[NH+](C)CC(=O)Nc1cccc(-c2cc(-c3ccccc3O)nc(NC(=O)c3cccs3)c2C#N)c1 ZINC000053295097 563205636 /nfs/dbraw/zinc/20/56/36/563205636.db2.gz DPBXXZXVCPSJJB-UHFFFAOYSA-N 1 2 497.580 4.807 1 30 JJEFLO CCCCCCCC(O)=CC(=O)CCc1cc(OC)c(O)c([C@H]2c3cc[nH+]c(N)c3C=C[C@H]2CO)c1 ZINC000085631639 560067798 /nfs/dbraw/zinc/06/77/98/560067798.db2.gz ARJBHIWXJNLPDV-CCLHPLFOSA-N 1 2 494.632 4.967 1 30 biogenic,in-vitro JJEFLO CCCCCCCC(=O)C=C(O)CCc1cc(OC)c(O)c([C@H]2c3cc[nH+]c(N)c3C=C[C@H]2CO)c1 ZINC000085631639 560067800 /nfs/dbraw/zinc/06/78/00/560067800.db2.gz ARJBHIWXJNLPDV-CCLHPLFOSA-N 1 2 494.632 4.967 1 30 biogenic,in-vitro JJEFLO CCCC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1c[nH+]cn1Cc1ccc(C#N)cc1 ZINC000013800815 562993987 /nfs/dbraw/zinc/99/39/87/562993987.db2.gz NUJGHNLMPMXIMK-DEOSSOPVSA-N 1 2 461.997 4.864 1 30 JJEFLO Cc1ccccc1-c1cc([C@@H](OCc2ccc(S(C)(=O)=O)cc2)c2c[nH+]cn2C)ccc1C#N ZINC000028338538 563060226 /nfs/dbraw/zinc/06/02/26/563060226.db2.gz ZRQMMBPVZTZNQJ-HHHXNRCGSA-N 1 2 471.582 4.977 1 30 JJEFLO Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=[NH+]/OCc1ccccc1 ZINC000029043943 563092071 /nfs/dbraw/zinc/09/20/71/563092071.db2.gz KWGOTWZNNOUINW-HIWRWHBISA-N 1 2 467.508 4.890 1 30 JJEFLO COC(=O)c1c(F)cccc1-c1ccc(CNc2[nH+]ccc(C)c2NC(=O)CC#N)c(F)c1 ZINC000036161464 563123060 /nfs/dbraw/zinc/12/30/60/563123060.db2.gz ZFMKJIDYNXDFPC-UHFFFAOYSA-N 1 2 450.445 4.586 1 30 JJEFLO C[C@]1(c2cccc3ccccc32)C(=O)N(CCCn2cc[nH+]c2)C(=O)N1Cc1cccc(C#N)c1 ZINC000036330405 563125884 /nfs/dbraw/zinc/12/58/84/563125884.db2.gz QRBLNORQTYKILD-NDEPHWFRSA-N 1 2 463.541 4.678 1 30 JJEFLO C[C@@]1(c2cccc3ccccc32)C(=O)N(CCCn2cc[nH+]c2)C(=O)N1Cc1ccc(C#N)cc1 ZINC000036330432 563126000 /nfs/dbraw/zinc/12/60/00/563126000.db2.gz DIAXSDUMDSLTMQ-MUUNZHRXSA-N 1 2 463.541 4.678 1 30 JJEFLO Cn1c[nH+]cc1[C@@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc(C#N)cc1 ZINC000038481433 563134884 /nfs/dbraw/zinc/13/48/84/563134884.db2.gz NOCAUXIJQHYHJE-AREMUKBSSA-N 1 2 450.454 4.897 1 30 JJEFLO COC(=O)c1cc2cc([C@@](O)(c3c[nH+]cn3C)c3ccc(C#N)cc3)oc2c(-c2cccc(OC)c2)c1 ZINC000040873030 563151614 /nfs/dbraw/zinc/15/16/14/563151614.db2.gz JRYNPHOWGSLDME-LJAQVGFWSA-N 1 2 493.519 4.784 1 30 JJEFLO Cn1c[nH+]cc1[C@@](O)(c1cc2cc([N+](=O)[O-])cc(-c3cccc(C#N)c3)c2o1)c1ccc(C#N)cc1 ZINC000040900918 563154725 /nfs/dbraw/zinc/15/47/25/563154725.db2.gz NYEPLLLECMESPU-HHHXNRCGSA-N 1 2 475.464 4.769 1 30 JJEFLO N#Cc1ccccc1/C=C\C(=O)N1CC[C@@H]([N@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@H](F)C1 ZINC000049048885 563199680 /nfs/dbraw/zinc/19/96/80/563199680.db2.gz FTJYPFRYLYIRQA-DKWQLEFESA-N 1 2 472.539 4.747 1 30 JJEFLO N#Cc1ccccc1/C=C\C(=O)N1CC[C@@H]([N@@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@H](F)C1 ZINC000049048885 563199681 /nfs/dbraw/zinc/19/96/81/563199681.db2.gz FTJYPFRYLYIRQA-DKWQLEFESA-N 1 2 472.539 4.747 1 30 JJEFLO N#Cc1ccccc1/C=C/C(=O)N1CC[C@H]([N@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@H](F)C1 ZINC000049068292 563200953 /nfs/dbraw/zinc/20/09/53/563200953.db2.gz FTJYPFRYLYIRQA-DITKCCDPSA-N 1 2 472.539 4.747 1 30 JJEFLO N#Cc1ccccc1/C=C/C(=O)N1CC[C@H]([N@@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@H](F)C1 ZINC000049068292 563200954 /nfs/dbraw/zinc/20/09/54/563200954.db2.gz FTJYPFRYLYIRQA-DITKCCDPSA-N 1 2 472.539 4.747 1 30 JJEFLO C[NH+]1CCN(c2cccc(-c3cc(-c4ccc(F)cc4O)nc(NC(=O)c4ccco4)c3C#N)c2)CC1 ZINC000053298588 563205737 /nfs/dbraw/zinc/20/57/37/563205737.db2.gz HKKZYFOWBDIXIQ-UHFFFAOYSA-N 1 2 497.530 4.729 1 30 JJEFLO N#CCCNC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccc(C#N)cc2)cc1-c1ccccc1 ZINC000013533212 562972329 /nfs/dbraw/zinc/97/23/29/562972329.db2.gz QCIVONWRSKAXKG-UHFFFAOYSA-N 1 2 460.541 4.726 1 30 JJEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1C#CC1(O)CCCCC1)c1ccc(C#N)cc1 ZINC000013554084 562973599 /nfs/dbraw/zinc/97/35/99/562973599.db2.gz GOQKNURHCDAYKJ-MHZLTWQESA-N 1 2 450.542 4.516 1 30 JJEFLO Cn1c[nH+]cc1[C@H](OCc1c(-c2ccc(F)c(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587374 562977119 /nfs/dbraw/zinc/97/71/19/562977119.db2.gz ZGQAAHNNGHYZAB-RUZDIDTESA-N 1 2 487.922 4.628 1 30 JJEFLO O=C1CC[N@H+](Cc2ccccc2)C/C1=C\c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 ZINC000027323238 563042910 /nfs/dbraw/zinc/04/29/10/563042910.db2.gz LMYMQBJWBYFZNO-HAVVHWLPSA-N 1 2 456.567 4.737 1 30 JJEFLO O=C1CC[N@@H+](Cc2ccccc2)C/C1=C\c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 ZINC000027323238 563042912 /nfs/dbraw/zinc/04/29/12/563042912.db2.gz LMYMQBJWBYFZNO-HAVVHWLPSA-N 1 2 456.567 4.737 1 30 JJEFLO Clc1ccc([C@@H](Cn2cc[nH+]c2)O/N=C/c2ccc(OCCN3CCOCC3)cc2)c(Cl)c1 ZINC000027551059 563046030 /nfs/dbraw/zinc/04/60/30/563046030.db2.gz PQRODDVLDCNIHF-SWOYFSSUSA-N 1 2 489.403 4.693 1 30 JJEFLO CN1CC[NH+](CCc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCOc3ccccc3)c2)CC1 ZINC000028642615 563072960 /nfs/dbraw/zinc/07/29/60/563072960.db2.gz XJODRXDUZDKWPQ-UHFFFAOYSA-N 1 2 494.664 4.930 1 30 JJEFLO C[NH+]1CCN(CCc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1 ZINC000028642615 563072962 /nfs/dbraw/zinc/07/29/62/563072962.db2.gz XJODRXDUZDKWPQ-UHFFFAOYSA-N 1 2 494.664 4.930 1 30 JJEFLO C[NH+]1CCN(CCc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCOc3ccccc3)c2)CC1 ZINC000028642615 563072964 /nfs/dbraw/zinc/07/29/64/563072964.db2.gz XJODRXDUZDKWPQ-UHFFFAOYSA-N 1 2 494.664 4.930 1 30 JJEFLO COC(=O)c1cccc(C2(C#N)CCC(CNc3[nH+]cccc3NC(=O)CC(F)(F)F)CC2)c1 ZINC000028818997 563080324 /nfs/dbraw/zinc/08/03/24/563080324.db2.gz IOLUJZGVPDEYNM-UHFFFAOYSA-N 1 2 474.483 4.823 1 30 JJEFLO O=C(/C=C/c1cccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3Cl)CC2)c1)c1ccccc1 ZINC000028891009 563085097 /nfs/dbraw/zinc/08/50/97/563085097.db2.gz LUNXUSDVJBVUPA-XIQMRYHBSA-N 1 2 477.004 4.798 1 30 JJEFLO C[C@@]1(c2cccc3ccccc32)C(=O)N(CCCn2cc[nH+]c2)C(=O)N1Cc1cccc(C#N)c1 ZINC000036330406 563126031 /nfs/dbraw/zinc/12/60/31/563126031.db2.gz QRBLNORQTYKILD-MUUNZHRXSA-N 1 2 463.541 4.678 1 30 in-vitro JJEFLO N#Cc1ccccc1/C=C/C(=O)N1CC[C@@H]([N@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@H](F)C1 ZINC000049068294 563200959 /nfs/dbraw/zinc/20/09/59/563200959.db2.gz FTJYPFRYLYIRQA-NLSPWGSASA-N 1 2 472.539 4.747 1 30 JJEFLO N#Cc1ccccc1/C=C/C(=O)N1CC[C@@H]([N@@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@H](F)C1 ZINC000049068294 563200960 /nfs/dbraw/zinc/20/09/60/563200960.db2.gz FTJYPFRYLYIRQA-NLSPWGSASA-N 1 2 472.539 4.747 1 30 JJEFLO CCCC[C@H]1CN(c2cccc(C)c2C)C(=O)CN1Cc1c[nH+]cn1Cc1ccc(C#N)cc1 ZINC000053186491 563205201 /nfs/dbraw/zinc/20/52/01/563205201.db2.gz KRDCKLXYBSFBNW-VWLOTQADSA-N 1 2 455.606 4.828 1 30 JJEFLO Cn1c[nH+]cc1[C@](O)(C#Cc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3cccnc32)c1 ZINC000013488751 562968314 /nfs/dbraw/zinc/96/83/14/562968314.db2.gz OCGBVMDVBLYKEO-PMERELPUSA-N 1 2 465.516 4.666 1 30 JJEFLO Cn1c[nH+]cc1[C@@H](OCc1c(-c2cc(F)cc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587371 562977136 /nfs/dbraw/zinc/97/71/36/562977136.db2.gz YHZAWDJTCMTRQA-VWLOTQADSA-N 1 2 487.922 4.628 1 30 JJEFLO N#Cc1cccc(CN(Cc2c[nH+]c[nH]2)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)c1 ZINC000026662017 563032845 /nfs/dbraw/zinc/03/28/45/563032845.db2.gz JOZGNMKWXCTNDD-UHFFFAOYSA-N 1 2 483.597 4.630 1 30 JJEFLO N#Cc1cccc(CN(Cc2c[nH]c[nH+]2)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)c1 ZINC000026662017 563032846 /nfs/dbraw/zinc/03/28/46/563032846.db2.gz JOZGNMKWXCTNDD-UHFFFAOYSA-N 1 2 483.597 4.630 1 30 JJEFLO Cc1ccccc1-c1cc([C@H](OCc2ccc(S(C)(=O)=O)cc2)c2c[nH+]cn2C)ccc1C#N ZINC000028338545 563060241 /nfs/dbraw/zinc/06/02/41/563060241.db2.gz ZRQMMBPVZTZNQJ-MHZLTWQESA-N 1 2 471.582 4.977 1 30 JJEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCOc3ccccc3)c2)CC1 ZINC000028641225 563072419 /nfs/dbraw/zinc/07/24/19/563072419.db2.gz JPKSISIJPSXDLA-UHFFFAOYSA-N 1 2 480.637 4.887 1 30 JJEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1 ZINC000028641225 563072420 /nfs/dbraw/zinc/07/24/20/563072420.db2.gz JPKSISIJPSXDLA-UHFFFAOYSA-N 1 2 480.637 4.887 1 30 JJEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1 ZINC000028641225 563072422 /nfs/dbraw/zinc/07/24/22/563072422.db2.gz JPKSISIJPSXDLA-UHFFFAOYSA-N 1 2 480.637 4.887 1 30 JJEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCOc3ccccc3)c2)CC1 ZINC000028641225 563072424 /nfs/dbraw/zinc/07/24/24/563072424.db2.gz JPKSISIJPSXDLA-UHFFFAOYSA-N 1 2 480.637 4.887 1 30 JJEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(C#CCOc5ccccc5)cc4)n[nH]c2-3)CC1 ZINC000028641413 563072519 /nfs/dbraw/zinc/07/25/19/563072519.db2.gz MMCOKUBULGTWGC-UHFFFAOYSA-N 1 2 474.608 4.826 1 30 JJEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(C#CCOc3ccccc3)cc2)CC1 ZINC000028641413 563072520 /nfs/dbraw/zinc/07/25/20/563072520.db2.gz MMCOKUBULGTWGC-UHFFFAOYSA-N 1 2 474.608 4.826 1 30 JJEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c(-c4ccc(C#CCOc5ccccc5)cc4)n[nH]c2-3)CC1 ZINC000028641413 563072522 /nfs/dbraw/zinc/07/25/22/563072522.db2.gz MMCOKUBULGTWGC-UHFFFAOYSA-N 1 2 474.608 4.826 1 30 JJEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(C#CCOc3ccccc3)cc2)CC1 ZINC000028641413 563072525 /nfs/dbraw/zinc/07/25/25/563072525.db2.gz MMCOKUBULGTWGC-UHFFFAOYSA-N 1 2 474.608 4.826 1 30 JJEFLO COc1cc(C=C2NC(=NCC3CC3)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1c[nH+]c(C)c1 ZINC000058590715 563208086 /nfs/dbraw/zinc/20/80/86/563208086.db2.gz KVCWAGMVKMTMTD-OMMIQNFISA-N 1 2 473.552 4.628 1 30 JJEFLO COc1cccc(-c2cc(C#N)cc3cc([C@@](N)(c4c[nH+]cn4C)c4ccc(C#N)cc4)oc32)c1 ZINC000003820259 562929220 /nfs/dbraw/zinc/92/92/20/562929220.db2.gz FBXAUVHISXRYSQ-NDEPHWFRSA-N 1 2 459.509 4.836 1 30 JJEFLO Cc1c(OCC[NH+]2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12 ZINC000028568048 563069959 /nfs/dbraw/zinc/06/99/59/563069959.db2.gz PFHWNJLAEABVAZ-UHFFFAOYSA-N 1 2 469.545 4.761 1 30 JJEFLO O=C(NCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(C#Cc2ccccc2)c1 ZINC000028868960 563083900 /nfs/dbraw/zinc/08/39/00/563083900.db2.gz IDICUFRCUIOPKM-UHFFFAOYSA-N 1 2 478.423 4.945 1 30 JJEFLO CCCCCCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cc[nH+]c2)n1 ZINC000036143721 563122725 /nfs/dbraw/zinc/12/27/25/563122725.db2.gz YJWUGOBWIBMKIL-QHCPKHFHSA-N 1 2 472.678 4.935 1 30 JJEFLO C[C@]1(c2cccc3ccccc32)C(=O)N(CCCn2cc[nH+]c2)C(=O)N1Cc1ccc(C#N)cc1 ZINC000036330431 563126009 /nfs/dbraw/zinc/12/60/09/563126009.db2.gz DIAXSDUMDSLTMQ-NDEPHWFRSA-N 1 2 463.541 4.678 1 30 JJEFLO Cn1c[nH+]cc1[C@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc(C#N)cc1 ZINC000038481432 563134869 /nfs/dbraw/zinc/13/48/69/563134869.db2.gz NOCAUXIJQHYHJE-SANMLTNESA-N 1 2 450.454 4.897 1 30 JJEFLO COc1cccc(-c2cc(C=O)cc3cc([C@](O)(c4c[nH+]cn4C)c4ccc(C#N)cc4)oc32)c1 ZINC000040848825 563149721 /nfs/dbraw/zinc/14/97/21/563149721.db2.gz NKHVWSYSXNBDDJ-MUUNZHRXSA-N 1 2 463.493 4.810 1 30 JJEFLO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(C[NH+]2CCOCC2)n1 ZINC000049070907 563201239 /nfs/dbraw/zinc/20/12/39/563201239.db2.gz WALDOGJQTYJBFG-AATRIKPKSA-N 1 2 450.546 4.884 1 30 JJEFLO CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1cccc[nH+]1)C[C@H]2c1ccc(C#N)cc1 ZINC000049125339 563202953 /nfs/dbraw/zinc/20/29/53/563202953.db2.gz OERBTZBYLXYWQC-SQJMNOBHSA-N 1 2 492.366 4.701 1 30 JJEFLO C[NH2+]CCC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1 ZINC000053295511 563205680 /nfs/dbraw/zinc/20/56/80/563205680.db2.gz ZDHYMLQLFLRUGV-UHFFFAOYSA-N 1 2 499.502 4.525 1 30 JJEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)nc1-c1ccc2c(c1)OC(F)(F)O2)c1ccc(C#N)cc1 ZINC000011687758 562957476 /nfs/dbraw/zinc/95/74/76/562957476.db2.gz ZIBOWPSGINTRQG-RUZDIDTESA-N 1 2 485.450 4.853 1 30 JJEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1C#Cc1ccc(C#N)cc1)c1ccc(C#N)cc1 ZINC000013554080 562973570 /nfs/dbraw/zinc/97/35/70/562973570.db2.gz WHPKJYJVLZBIAP-LJAQVGFWSA-N 1 2 453.505 4.741 1 30 JJEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1C#CC1(O)CCCCC1)c1ccc(C#N)cc1 ZINC000013554085 562973587 /nfs/dbraw/zinc/97/35/87/562973587.db2.gz GOQKNURHCDAYKJ-HHHXNRCGSA-N 1 2 450.542 4.516 1 30 JJEFLO N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2c3ccccc3CCN(c3cccc(Cl)c3)C2=O)cc1 ZINC000013589511 562978041 /nfs/dbraw/zinc/97/80/41/562978041.db2.gz OWLHHDOYDDOMTE-HHHXNRCGSA-N 1 2 481.987 4.877 1 30 JJEFLO COc1ccccc1CO/[NH+]=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1 ZINC000029043935 563092107 /nfs/dbraw/zinc/09/21/07/563092107.db2.gz WDMFQNOTWHKYOA-ZHSUKTGHSA-N 1 2 497.534 4.899 1 30 JJEFLO COc1ccc(-c2cc([N+](=O)[O-])cc3cc([C@](O)(c4c[nH+]cn4C)c4ccc(C#N)cc4)oc32)cc1 ZINC000040836685 563149091 /nfs/dbraw/zinc/14/90/91/563149091.db2.gz ZDVIZIAAVKFZQO-HHHXNRCGSA-N 1 2 480.480 4.906 1 30 JJEFLO Cc1ccc(S(=O)(=O)Nc2cc(C#N)ccc2CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)cc1 ZINC000013559221 562974715 /nfs/dbraw/zinc/97/47/15/562974715.db2.gz DPKDWERTWMZACY-MHZLTWQESA-N 1 2 497.580 4.579 1 30 JJEFLO COCC(=O)Nc1ccc(CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c(-c2cccc(OC)c2)c1 ZINC000013559194 562974730 /nfs/dbraw/zinc/97/47/30/562974730.db2.gz FWKRIHUCKMGEAT-GDLZYMKVSA-N 1 2 496.567 4.858 1 30 JJEFLO CCn1c(CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c(-c2cccc(Cl)c2)cc(C#N)c1=O ZINC000013587393 562977121 /nfs/dbraw/zinc/97/71/21/562977121.db2.gz LFTRQPMHZNHIDH-SANMLTNESA-N 1 2 483.959 4.972 1 30 JJEFLO Cn1c[nH+]cc1[C@H](OCc1c(-c2cc(F)cc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587372 562977142 /nfs/dbraw/zinc/97/71/42/562977142.db2.gz YHZAWDJTCMTRQA-RUZDIDTESA-N 1 2 487.922 4.628 1 30 JJEFLO COc1ccc(-c2cc([N+](=O)[O-])cc3cc([C@@](O)(c4c[nH+]cn4C)c4ccc(C#N)cc4)oc32)cc1 ZINC000040836683 563149080 /nfs/dbraw/zinc/14/90/80/563149080.db2.gz ZDVIZIAAVKFZQO-MHZLTWQESA-N 1 2 480.480 4.906 1 30 JJEFLO O=[N+]([O-])c1ccc(NC(Nc2ccccc2Br)=[NH+]CCOc2ccccc2)c(O)c1 ZINC000045191499 563175959 /nfs/dbraw/zinc/17/59/59/563175959.db2.gz MLTCNBJFOMMUSH-UHFFFAOYSA-N 1 2 471.311 4.831 1 30 JJEFLO CCCCCCCC(=O)C=C(O)CCc1cc(OC)c(O)c([C@H]2c3cc[nH+]c(N)c3CC[C@@H]2CO)c1 ZINC000085631641 560067752 /nfs/dbraw/zinc/06/77/52/560067752.db2.gz WZAJMVHWZWIFTH-NFQMXDRXSA-N 1 2 496.648 4.886 1 30 biogenic,in-vitro JJEFLO CCn1c(CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c(-c2cccc(Cl)c2)cc(C#N)c1=O ZINC000013587394 562977117 /nfs/dbraw/zinc/97/71/17/562977117.db2.gz LFTRQPMHZNHIDH-AREMUKBSSA-N 1 2 483.959 4.972 1 30 JJEFLO C[NH+]1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4csc(C#CCOc5ccccc5)c4)c2C3)CC1 ZINC000028641415 563072546 /nfs/dbraw/zinc/07/25/46/563072546.db2.gz UZPBJXPCUQTFPS-UHFFFAOYSA-N 1 2 480.637 4.887 1 30 JJEFLO C[NH+]1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4csc(C#CCOc5ccccc5)c4)c2C3)CC1 ZINC000028641415 563072548 /nfs/dbraw/zinc/07/25/48/563072548.db2.gz UZPBJXPCUQTFPS-UHFFFAOYSA-N 1 2 480.637 4.887 1 30 JJEFLO CN1CC[NH+](Cc2ccc3c(c2)-c2[nH]nc(-c4csc(C#CCOc5ccccc5)c4)c2C3)CC1 ZINC000028641415 563072550 /nfs/dbraw/zinc/07/25/50/563072550.db2.gz UZPBJXPCUQTFPS-UHFFFAOYSA-N 1 2 480.637 4.887 1 30 JJEFLO CN1CC[NH+](Cc2ccc3c(c2)-c2n[nH]c(-c4csc(C#CCOc5ccccc5)c4)c2C3)CC1 ZINC000028641415 563072552 /nfs/dbraw/zinc/07/25/52/563072552.db2.gz UZPBJXPCUQTFPS-UHFFFAOYSA-N 1 2 480.637 4.887 1 30 JJEFLO O=C(/C=C/c1cccc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3Cl)CC2)c1)c1ccccc1 ZINC000028891016 563085114 /nfs/dbraw/zinc/08/51/14/563085114.db2.gz LUNXUSDVJBVUPA-XXFRDUSWSA-N 1 2 477.004 4.798 1 30 JJEFLO Cn1c[nH+]cc1[C@](N)(c1cc2cc(C#N)cc(-c3cccc(C#N)c3)c2o1)c1ccc(C#N)cc1 ZINC000038658409 563135231 /nfs/dbraw/zinc/13/52/31/563135231.db2.gz OKGNJWICJWXHCX-NDEPHWFRSA-N 1 2 454.493 4.699 1 30 JJEFLO Cc1ccc(/C=C2\C[N@@H+](C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)CN(C)[C@]32c3ccccc3NC2=O)cc1 ZINC000040395668 563139276 /nfs/dbraw/zinc/13/92/76/563139276.db2.gz GPMWWERZJYJEOP-ROADIDSGSA-N 1 2 491.635 4.765 1 30 JJEFLO Cc1ccc(/C=C2\C[N@H+](C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)CN(C)[C@]32c3ccccc3NC2=O)cc1 ZINC000040395668 563139277 /nfs/dbraw/zinc/13/92/77/563139277.db2.gz GPMWWERZJYJEOP-ROADIDSGSA-N 1 2 491.635 4.765 1 30 JJEFLO CC[C@]1(c2cccc(Oc3cc([C@](C)(O)c4c[nH+]cn4C)ccc3C#N)c2)CCCCN(C)C1=O ZINC000013523553 562971229 /nfs/dbraw/zinc/97/12/29/562971229.db2.gz ZCCICPFBBPENMT-WUFINQPMSA-N 1 2 472.589 4.630 1 30 JJEFLO Cc1ccc(S(=O)(=O)Nc2cc(C#N)ccc2CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)cc1 ZINC000013559222 562974794 /nfs/dbraw/zinc/97/47/94/562974794.db2.gz DPKDWERTWMZACY-HHHXNRCGSA-N 1 2 497.580 4.579 1 30 JJEFLO N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2c3ccccc3CCN(c3cc(F)cc(F)c3)C2=O)cc1 ZINC000013589513 562978044 /nfs/dbraw/zinc/97/80/44/562978044.db2.gz FMCXNNUWGSIOLI-HHHXNRCGSA-N 1 2 483.522 4.501 1 30 JJEFLO CN(C)C(=O)c1cc(NCc2c[nH+]c[nH]2)cc2c1ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000014977370 563010489 /nfs/dbraw/zinc/01/04/89/563010489.db2.gz QCSDGVKAAVVIBF-UHFFFAOYSA-N 1 2 463.904 4.680 1 30 JJEFLO CN(C)C(=O)c1cc(NCc2c[nH]c[nH+]2)cc2c1ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000014977370 563010491 /nfs/dbraw/zinc/01/04/91/563010491.db2.gz QCSDGVKAAVVIBF-UHFFFAOYSA-N 1 2 463.904 4.680 1 30 JJEFLO C[S@](=O)c1cc(NCc2c[nH+]c[nH]2)cc2c1ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000014977363 563010547 /nfs/dbraw/zinc/01/05/47/563010547.db2.gz VISPUVFNHYLBPQ-WJOKGBTCSA-N 1 2 454.918 4.715 1 30 JJEFLO C[S@](=O)c1cc(NCc2c[nH]c[nH+]2)cc2c1ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000014977363 563010548 /nfs/dbraw/zinc/01/05/48/563010548.db2.gz VISPUVFNHYLBPQ-WJOKGBTCSA-N 1 2 454.918 4.715 1 30 JJEFLO Cn1c[nH+]cc1[C@H](OCc1cn(CC#N)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000028374694 563062575 /nfs/dbraw/zinc/06/25/75/563062575.db2.gz HOZRKIFTGIPXPR-AREMUKBSSA-N 1 2 469.932 4.604 1 30 JJEFLO N#Cc1cnc2cnc(NCC[NH+]3CCOCC3)cc2c1Nc1ccc(Oc2ccccc2)cc1 ZINC000028529954 563068501 /nfs/dbraw/zinc/06/85/01/563068501.db2.gz YUYWSKXPXLUJNA-UHFFFAOYSA-N 1 2 466.545 4.781 1 30 JJEFLO N#Cc1ccc(Cn2c[nH+]cc2[C@@H](O)c2ccc3c(c2)c(-c2cccc(Cl)c2)cc2nnnn23)cc1 ZINC000028712107 563076789 /nfs/dbraw/zinc/07/67/89/563076789.db2.gz MPLPDZAVWNUZBT-MHZLTWQESA-N 1 2 491.942 4.796 1 30 JJEFLO O=C(NCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(C#Cc2ccccc2)cc1 ZINC000028868948 563083902 /nfs/dbraw/zinc/08/39/02/563083902.db2.gz UVSFXLJLPPIILC-UHFFFAOYSA-N 1 2 478.423 4.945 1 30 JJEFLO COc1cccc(-c2cc([N+](=O)[O-])cc3cc([C@@](O)(c4c[nH+]cn4C)c4ccc(C#N)cc4)oc32)c1 ZINC000040409148 563140486 /nfs/dbraw/zinc/14/04/86/563140486.db2.gz PBMKCIIZEGBJQL-MHZLTWQESA-N 1 2 480.480 4.906 1 30 JJEFLO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(C[NH+]2CCOCC2)cn1 ZINC000049113037 563202599 /nfs/dbraw/zinc/20/25/99/563202599.db2.gz KVPCAWMJGFMDHN-HWKANZROSA-N 1 2 450.546 4.884 1 30 JJEFLO CC(C)(C)c1cc(C#N)cc(NC(=O)C(=O)c2ccc(OCC[NH+]3CCOCC3)c3ccccc23)c1 ZINC000058502091 563206703 /nfs/dbraw/zinc/20/67/03/563206703.db2.gz KJWKMQQIAZPRNY-UHFFFAOYSA-N 1 2 485.584 4.541 1 30 JJEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)nc1-c1ccc2c(c1)OC(F)(F)O2)c1ccc(C#N)cc1 ZINC000000603774 562918612 /nfs/dbraw/zinc/91/86/12/562918612.db2.gz ZIBOWPSGINTRQG-VWLOTQADSA-N 1 2 485.450 4.853 1 30 JJEFLO CCCC[C@H]1CN(c2cccc(C)c2C)CC(=O)N1Cc1c[nH+]cn1Cc1ccc(C#N)cc1 ZINC000003822426 562929284 /nfs/dbraw/zinc/92/92/84/562929284.db2.gz KILJUGHZWYLWPT-VWLOTQADSA-N 1 2 455.606 4.828 1 30 JJEFLO CC[C@@]1(c2cccc(Oc3cc([C@@](C)(O)c4c[nH+]cn4C)ccc3C#N)c2)CCCCN(C)C1=O ZINC000013523539 562971126 /nfs/dbraw/zinc/97/11/26/562971126.db2.gz ZCCICPFBBPENMT-IZLXSDGUSA-N 1 2 472.589 4.630 1 30 JJEFLO Cc1ccccc1CN1CCc2ccccc2[C@H]([NH2+]Cc2cncn2Cc2ccc(C#N)cc2)C1=O ZINC000027862569 563052159 /nfs/dbraw/zinc/05/21/59/563052159.db2.gz ATJPCVSJAZCTKM-LJAQVGFWSA-N 1 2 475.596 4.527 1 30 JJEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4cc(C#CCOc5ccccc5)cs4)n[nH]c2-3)CC1 ZINC000028641401 563072534 /nfs/dbraw/zinc/07/25/34/563072534.db2.gz HPWFYJJFNASZPN-UHFFFAOYSA-N 1 2 480.637 4.887 1 30 JJEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c(-c4cc(C#CCOc5ccccc5)cs4)n[nH]c2-3)CC1 ZINC000028641401 563072536 /nfs/dbraw/zinc/07/25/36/563072536.db2.gz HPWFYJJFNASZPN-UHFFFAOYSA-N 1 2 480.637 4.887 1 30 JJEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2cc(C#CCOc3ccccc3)cs2)CC1 ZINC000028641401 563072538 /nfs/dbraw/zinc/07/25/38/563072538.db2.gz HPWFYJJFNASZPN-UHFFFAOYSA-N 1 2 480.637 4.887 1 30 JJEFLO N#Cc1cnc2cnc(NCC[NH+]3CCOCC3)cc2c1Nc1cccc(Oc2ccccc2)c1 ZINC000028827277 563083008 /nfs/dbraw/zinc/08/30/08/563083008.db2.gz MJYPKSHFJYSQJY-UHFFFAOYSA-N 1 2 466.545 4.781 1 30 JJEFLO C[C@@H]1C(=O)N(C)c2cccc3ccc(cc32)Oc2cc(ccc2C#N)Cn2c[nH+]cc2CN1C ZINC000029486369 563105586 /nfs/dbraw/zinc/10/55/86/563105586.db2.gz UJRNHAPUICJBGE-GOSISDBHSA-N 1 2 451.530 4.545 1 30 JJEFLO C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000040466407 563144280 /nfs/dbraw/zinc/14/42/80/563144280.db2.gz AZGKHEZZVSLAMT-XLQNIAEWSA-N 1 2 475.677 4.921 1 30 JJEFLO Cc1ccccc1CN1CCc2ccccc2[C@@H]([NH2+]Cc2cncn2Cc2ccc(C#N)cc2)C1=O ZINC000000595361 562918332 /nfs/dbraw/zinc/91/83/32/562918332.db2.gz ATJPCVSJAZCTKM-GDLZYMKVSA-N 1 2 475.596 4.527 1 30 JJEFLO Cn1c[nH+]cc1[C@@](O)(C#Cc1cccc(N)c1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013488744 562968312 /nfs/dbraw/zinc/96/83/12/562968312.db2.gz ZPHPMNJCCXXCGX-SSEXGKCCSA-N 1 2 454.533 4.982 1 30 JJEFLO CC[C@]1(c2cccc(Oc3cc([C@@](C)(O)c4c[nH+]cn4C)ccc3C#N)c2)CCCCN(C)C1=O ZINC000013523543 562971105 /nfs/dbraw/zinc/97/11/05/562971105.db2.gz ZCCICPFBBPENMT-VSGBNLITSA-N 1 2 472.589 4.630 1 30 JJEFLO Cn1c[nH+]cc1[C@@H](OCc1c(-c2cccc(Cl)c2F)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587375 562977105 /nfs/dbraw/zinc/97/71/05/562977105.db2.gz MILFHOSIWZCDMY-VWLOTQADSA-N 1 2 487.922 4.628 1 30 JJEFLO N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2c3ccccc3CCN(Cc3cccc(Cl)c3)C2=O)cc1 ZINC000013589507 562978005 /nfs/dbraw/zinc/97/80/05/562978005.db2.gz JUHFBGZNDZFVMC-MUUNZHRXSA-N 1 2 496.014 4.872 1 30 JJEFLO N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2c3ccccc3CCN(c3cccc(Cl)c3)C2=O)cc1 ZINC000013589512 562978051 /nfs/dbraw/zinc/97/80/51/562978051.db2.gz OWLHHDOYDDOMTE-MHZLTWQESA-N 1 2 481.987 4.877 1 30 JJEFLO COc1ccc(CNc2c(C(=O)NCc3ccccn3)c[nH+]c3ccc(C#N)cc32)cc1Cl ZINC000029346509 563101348 /nfs/dbraw/zinc/10/13/48/563101348.db2.gz XGMFSLYIURCYRK-UHFFFAOYSA-N 1 2 457.921 4.706 1 30 JJEFLO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000040395170 563139012 /nfs/dbraw/zinc/13/90/12/563139012.db2.gz YUZANCJQMKLODH-UHFFFAOYSA-N 1 2 453.546 4.865 1 30 JJEFLO CCCCCCCCCC(=O)N[C@H](C[NH+]1CCOCC1)[C@H](O)c1ccc(OC(C)(C)C)cc1 ZINC000043706549 563171036 /nfs/dbraw/zinc/17/10/36/563171036.db2.gz HUVWDTWYTQDUQC-AOYPEHQESA-N 1 2 462.675 4.855 1 30 JJEFLO COc1cc(C=C2NC(=NCC3CC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1c[nH+]c(C)c1 ZINC000058591876 563208157 /nfs/dbraw/zinc/20/81/57/563208157.db2.gz KVCWAGMVKMTMTD-NVIPHDJISA-N 1 2 473.552 4.628 1 30 JJEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1C#Cc1ccc(C#N)cc1)c1ccc(C#N)cc1 ZINC000013554081 562973592 /nfs/dbraw/zinc/97/35/92/562973592.db2.gz WHPKJYJVLZBIAP-GDLZYMKVSA-N 1 2 453.505 4.741 1 30 JJEFLO C[S@@](=O)c1cc(NCc2c[nH+]c[nH]2)cc2c1ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000014977360 563010500 /nfs/dbraw/zinc/01/05/00/563010500.db2.gz VISPUVFNHYLBPQ-HKBQPEDESA-N 1 2 454.918 4.715 1 30 JJEFLO C[S@@](=O)c1cc(NCc2c[nH]c[nH+]2)cc2c1ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000014977360 563010502 /nfs/dbraw/zinc/01/05/02/563010502.db2.gz VISPUVFNHYLBPQ-HKBQPEDESA-N 1 2 454.918 4.715 1 30 JJEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCNc3ccccc3)c2)CC1 ZINC000028642325 563072809 /nfs/dbraw/zinc/07/28/09/563072809.db2.gz XLFRQLJIJDYJDU-UHFFFAOYSA-N 1 2 479.653 4.920 1 30 JJEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNc5ccccc5)c4)n[nH]c2-3)CC1 ZINC000028642325 563072811 /nfs/dbraw/zinc/07/28/11/563072811.db2.gz XLFRQLJIJDYJDU-UHFFFAOYSA-N 1 2 479.653 4.920 1 30 JJEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNc5ccccc5)c4)n[nH]c2-3)CC1 ZINC000028642325 563072812 /nfs/dbraw/zinc/07/28/12/563072812.db2.gz XLFRQLJIJDYJDU-UHFFFAOYSA-N 1 2 479.653 4.920 1 30 JJEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCNc3ccccc3)c2)CC1 ZINC000028642325 563072814 /nfs/dbraw/zinc/07/28/14/563072814.db2.gz XLFRQLJIJDYJDU-UHFFFAOYSA-N 1 2 479.653 4.920 1 30 JJEFLO NC(=[NH2+])Nc1nc(-c2cccc(NC(=O)NCC(c3ccccc3)c3ccccc3)c2)cs1 ZINC000045168844 563173904 /nfs/dbraw/zinc/17/39/04/563173904.db2.gz GMFMBDXVGSKDPL-UHFFFAOYSA-N 1 2 456.575 4.669 1 30 JJEFLO N#Cc1ccccc1/C=C\C(=O)N1CC[C@H]([N@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@@H](F)C1 ZINC000049048889 563199683 /nfs/dbraw/zinc/19/96/83/563199683.db2.gz FTJYPFRYLYIRQA-ISGGPEQZSA-N 1 2 472.539 4.747 1 30 JJEFLO N#Cc1ccccc1/C=C\C(=O)N1CC[C@H]([N@@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@@H](F)C1 ZINC000049048889 563199684 /nfs/dbraw/zinc/19/96/84/563199684.db2.gz FTJYPFRYLYIRQA-ISGGPEQZSA-N 1 2 472.539 4.747 1 30 JJEFLO