smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name FC(F)(F)c1ccc(NC(=CC=[NH+]c2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)cc1 ZINC000016400077 527681397 /nfs/dbraw/zinc/68/13/97/527681397.db2.gz HMTZIDZHYMGKOJ-VBHBRTPISA-N 1 2 468.828 8.233 1 30 JKEFLO CCOc1cc2oc(C)cc(=O)c2c(OC)c1/C=N/c1ccc(Cn2c(C)[nH+]c3ccccc32)cc1 ZINC000001655170 562922707 /nfs/dbraw/zinc/92/27/07/562922707.db2.gz MIKJXQHIAWDYKG-OKCVXOCRSA-N 1 2 481.552 5.966 1 30 JKEFLO COc1ccc(-c2cc(-c3ccc(Nc4cc[nH+]c5cc(Cl)ccc45)cc3)nc(N)c2C#N)cc1 ZINC000001862564 562923823 /nfs/dbraw/zinc/92/38/23/562923823.db2.gz OWGVAOYGXIJLGY-UHFFFAOYSA-N 1 2 477.955 6.823 1 30 JKEFLO COC(=O)c1cccc(-c2ccc(NCc3c[nH+]cn3Cc3ccc(C#N)cc3)cc2-c2ccccc2)c1 ZINC000013471845 562965616 /nfs/dbraw/zinc/96/56/16/562965616.db2.gz PWGAFSATAZGSFE-UHFFFAOYSA-N 1 2 498.586 6.536 1 30 JKEFLO Cn1c[nH+]cc1[C@](O)(C#Cc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013488755 562968431 /nfs/dbraw/zinc/96/84/31/562968431.db2.gz DOZZPCQVJJBKME-HKBQPEDESA-N 1 2 464.528 5.271 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1 ZINC000013559182 562974706 /nfs/dbraw/zinc/97/47/06/562974706.db2.gz KCUVPCKCJFTDON-AREMUKBSSA-N 1 2 488.469 6.035 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1cccc2cccnc21)c1ccc(C#N)cc1 ZINC000013559166 562974708 /nfs/dbraw/zinc/97/47/08/562974708.db2.gz BFCHBQPHWASEBB-GDLZYMKVSA-N 1 2 455.521 5.685 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1 ZINC000013559181 562974724 /nfs/dbraw/zinc/97/47/24/562974724.db2.gz KCUVPCKCJFTDON-SANMLTNESA-N 1 2 488.469 6.035 1 30 JKEFLO COc1cccc(-c2cc(C#N)ccc2CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)c(Cl)c2)c1 ZINC000013559204 562974726 /nfs/dbraw/zinc/97/47/26/562974726.db2.gz GNTDYQGZTXYILN-HHHXNRCGSA-N 1 2 468.944 5.799 1 30 JKEFLO CCCn1c(CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c(-c2cccc(Cl)c2)cc(C#N)c1=O ZINC000013587396 562977138 /nfs/dbraw/zinc/97/71/38/562977138.db2.gz QORHMONMEQMITC-HHHXNRCGSA-N 1 2 497.986 5.362 1 30 JKEFLO CCCC[C@H]1Cc2cc(OC)ccc2-c2c(/C=[NH+]/Cc3ccccc3)c3ccc(OC)cc3n21 ZINC000013606391 562978761 /nfs/dbraw/zinc/97/87/61/562978761.db2.gz OOZBGNAEKJAEMB-ZEXXOWEESA-N 1 2 452.598 7.232 1 30 JKEFLO CN1CC[NH+](Cc2cc(-c3ccc4c(c3)ncc(C#N)c4Nc3ccc(Cl)cc3Cl)co2)CC1 ZINC000023358258 563020140 /nfs/dbraw/zinc/02/01/40/563020140.db2.gz YMADISCUXMSNIF-UHFFFAOYSA-N 1 2 492.410 6.164 1 30 JKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCCc2ccccc2)[C@@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026577895 563030857 /nfs/dbraw/zinc/03/08/57/563030857.db2.gz TVWVDSHAFHMKQL-COHOHZFKSA-N 1 2 491.587 6.132 1 30 JKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@@H](C#Cc2ccccc2)C1C(=O)OCc1ccccc1 ZINC000026578247 563031116 /nfs/dbraw/zinc/03/11/16/563031116.db2.gz CLOYGVXPERAZRG-MMZFVREHSA-N 1 2 477.560 6.090 1 30 JKEFLO CCC/C(=N\O[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl ZINC000027551127 563046115 /nfs/dbraw/zinc/04/61/15/563046115.db2.gz BKGHGYZQBDOCRX-HKSLHJNNSA-N 1 2 471.215 7.459 1 30 JKEFLO C(=N/NC1=NCCCCC1)\c1c2ccccc2c(/C=N/NC2=[NH+]CCCCC2)c2ccccc12 ZINC000027560199 563046700 /nfs/dbraw/zinc/04/67/00/563046700.db2.gz JSUIIQLMENPONL-GKTLAHRSSA-N 1 2 452.606 5.785 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cc3ccccc3s2)c1 ZINC000028348179 563060895 /nfs/dbraw/zinc/06/08/95/563060895.db2.gz CVHCLQXJULVHND-MUUNZHRXSA-N 1 2 460.562 6.351 1 30 JKEFLO Cc1ccccc1-c1cc([C@@H](OCc2cc(Cl)nc(Cl)c2)c2c[nH+]cn2C)ccc1C#N ZINC000028354176 563061359 /nfs/dbraw/zinc/06/13/59/563061359.db2.gz CBQRVNJPZXDOQW-RUZDIDTESA-N 1 2 463.368 6.275 1 30 JKEFLO N#Cc1ccc(COCc2c[nH+]cn2Cc2ccc(Cl)cc2)c(-c2ccc3c(c2)OCO3)c1 ZINC000028383471 563063095 /nfs/dbraw/zinc/06/30/95/563063095.db2.gz ZUTXLOALFTUKNW-UHFFFAOYSA-N 1 2 457.917 5.569 1 30 JKEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCCc3ccccc3)c2)CC1 ZINC000028642323 563072782 /nfs/dbraw/zinc/07/27/82/563072782.db2.gz IAUVKJCDBROOOZ-UHFFFAOYSA-N 1 2 478.665 5.441 1 30 JKEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCCc5ccccc5)c4)n[nH]c2-3)CC1 ZINC000028642323 563072783 /nfs/dbraw/zinc/07/27/83/563072783.db2.gz IAUVKJCDBROOOZ-UHFFFAOYSA-N 1 2 478.665 5.441 1 30 JKEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c(-c4csc(C#CCCc5ccccc5)c4)n[nH]c2-3)CC1 ZINC000028642323 563072784 /nfs/dbraw/zinc/07/27/84/563072784.db2.gz IAUVKJCDBROOOZ-UHFFFAOYSA-N 1 2 478.665 5.441 1 30 JKEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCCc3ccccc3)c2)CC1 ZINC000028642323 563072785 /nfs/dbraw/zinc/07/27/85/563072785.db2.gz IAUVKJCDBROOOZ-UHFFFAOYSA-N 1 2 478.665 5.441 1 30 JKEFLO N#CC1(c2ccc(Cl)c(Cl)c2)CCC(CNc2[nH+]cccc2NC(=O)CC(F)(F)F)CC1 ZINC000028819001 563080329 /nfs/dbraw/zinc/08/03/29/563080329.db2.gz XRHXFHKJOPMZEL-UHFFFAOYSA-N 1 2 485.337 6.343 1 30 JKEFLO COc1cc(C#Cc2c3cc(-c4ccc(OC)nc4)ccc3n(C)c2-c2c[nH+]cn2C)cc(OC)c1 ZINC000036388647 563129533 /nfs/dbraw/zinc/12/95/33/563129533.db2.gz RSOSJAPVHKRDIX-UHFFFAOYSA-N 1 2 478.552 5.066 3 30 JKEFLO COc1cc(C#Cc2c3cc(-c4ccc5[nH]ccc5c4)ccc3n(C)c2-c2c[nH+]cn2C)cc(OC)c1 ZINC000036388646 563129564 /nfs/dbraw/zinc/12/95/64/563129564.db2.gz NCLDJXJFZPUODI-UHFFFAOYSA-N 1 2 486.575 6.144 3 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2ccc(F)cc2)[NH2+]1 ZINC000038153093 563132484 /nfs/dbraw/zinc/13/24/84/563132484.db2.gz ILVGQHMBPIFPSY-IAPPQJPRSA-N 1 2 478.762 7.907 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2c[nH]c3ccccc32)[NH2+]1 ZINC000038153099 563132486 /nfs/dbraw/zinc/13/24/86/563132486.db2.gz IZEVMATZCSQEPN-PQHLKRTFSA-N 1 2 499.809 8.249 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2ccc(C)cc2)[NH2+]1 ZINC000038153126 563132533 /nfs/dbraw/zinc/13/25/33/563132533.db2.gz GDNFZFMHEQSWNA-PXJZQJOASA-N 1 2 474.799 8.076 1 30 JKEFLO COc1cc2[nH+]cn(-c3cc(O[C@H](C)c4ccccc4C(F)(F)F)c(C#N)s3)c2cc1OC ZINC000040577097 563146590 /nfs/dbraw/zinc/14/65/90/563146590.db2.gz ZBDAQPLOODCBHP-CYBMUJFWSA-N 1 2 473.476 6.135 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2cccc(O)c2)[NH2+]1 ZINC000043470110 563170132 /nfs/dbraw/zinc/17/01/32/563170132.db2.gz HYMJUDVNYRRYOK-XCZPVHLTSA-N 1 2 476.771 7.474 1 30 JKEFLO CCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(OC)c(OC)c2)[NH2+]1 ZINC000043569789 563170559 /nfs/dbraw/zinc/17/05/59/563170559.db2.gz RJQKNZJFJWWDMV-NVQXNPDNSA-N 1 2 464.716 6.225 1 30 JKEFLO CCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(OC)c(OC)c2)[NH2+]1 ZINC000043569785 563170584 /nfs/dbraw/zinc/17/05/84/563170584.db2.gz RJQKNZJFJWWDMV-BKMJKUGQSA-N 1 2 464.716 6.225 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(O)cc2)[NH2+]1 ZINC000044221079 563171950 /nfs/dbraw/zinc/17/19/50/563171950.db2.gz ZTXICNUJECRHHH-XTEPFMGCSA-N 1 2 476.771 7.474 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(OC)cc2)[NH2+]1 ZINC000044264600 563172029 /nfs/dbraw/zinc/17/20/29/563172029.db2.gz ZLEFVTWGQFBQOA-YTMVLYRLSA-N 1 2 490.798 7.777 1 30 JKEFLO O=[N+]([O-])c1ccc(NC(Nc2ccccc2Br)=[NH+][C@H]2CCCc3ccccc32)c(O)c1 ZINC000045192728 563176441 /nfs/dbraw/zinc/17/64/41/563176441.db2.gz QHYMPKFDPISNNE-IBGZPJMESA-N 1 2 481.350 5.830 1 30 JKEFLO N#Cc1ccc(NC(Nc2ccc(-c3ccccc3)cc2)=[NH+][C@H]2CCCc3ccccc32)c(O)c1 ZINC000045227434 563180029 /nfs/dbraw/zinc/18/00/29/563180029.db2.gz VCMKHKJSENRZQT-MHZLTWQESA-N 1 2 458.565 6.888 1 30 JKEFLO N#Cc1ccc(NC(Nc2ccc(-c3ccccc3)cc2)=[NH+][C@@H]2CCCc3ccccc32)c(O)c1 ZINC000045227430 563180042 /nfs/dbraw/zinc/18/00/42/563180042.db2.gz VCMKHKJSENRZQT-HHHXNRCGSA-N 1 2 458.565 6.888 1 30 JKEFLO CC(C)CCN(Cc1c[nH+]cn1Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1C#N ZINC000045227597 563180210 /nfs/dbraw/zinc/18/02/10/563180210.db2.gz QTEFBGKLLQBYEJ-UHFFFAOYSA-N 1 2 454.496 5.510 1 30 JKEFLO N#Cc1cc(Cl)cc(Oc2cc(OCc3noc4nc(-n5cc[nH+]c5)ccc34)ccc2Cl)c1 ZINC000045287175 563184193 /nfs/dbraw/zinc/18/41/93/563184193.db2.gz OCSQMDXDEJOAND-UHFFFAOYSA-N 1 2 478.295 5.958 1 30 JKEFLO N#Cc1ccc(NC(Nc2ccc(-c3ccccc3)cc2)=[NH+]CCc2c[nH]c3ccccc23)c(O)c1 ZINC000045323999 563189014 /nfs/dbraw/zinc/18/90/14/563189014.db2.gz RFYFBEPUDKQWGX-UHFFFAOYSA-N 1 2 471.564 6.535 1 30 JKEFLO CC[NH+](CC)CN1c2cccc(Br)c2/C(=N/c2nc3ccc(C)cc3s2)C1=O ZINC000045391516 563195202 /nfs/dbraw/zinc/19/52/02/563195202.db2.gz VOJFQWNCHZJWJQ-CLCOLTQESA-N 1 2 457.397 5.134 1 30 JKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(OC)cc2)[NH2+]1 ZINC000049762789 563203391 /nfs/dbraw/zinc/20/33/91/563203391.db2.gz YYAQNEUIBTYANW-AHKZPQOWSA-N 1 2 462.744 6.996 1 30 JKEFLO CCCCCCCCCCCCCC[N@@H+]1CCN(Cc2ccc(-c3nc(=O)o[nH]3)cc2)C(=O)C1 ZINC000049783750 563203621 /nfs/dbraw/zinc/20/36/21/563203621.db2.gz DYJABSVGNFGWQE-UHFFFAOYSA-N 1 2 470.658 5.375 1 30 JKEFLO CCCCCCCCCCCCCC[N@H+]1CCN(Cc2ccc(-c3nc(=O)o[nH]3)cc2)C(=O)C1 ZINC000049783750 563203622 /nfs/dbraw/zinc/20/36/22/563203622.db2.gz DYJABSVGNFGWQE-UHFFFAOYSA-N 1 2 470.658 5.375 1 30 JKEFLO O=C(c1ccc(Cl)cc1)n1cc(/C=C2\C[N@H+](Cc3ccccc3)CCC2=O)c2ccccc21 ZINC000053057075 563204976 /nfs/dbraw/zinc/20/49/76/563204976.db2.gz DHIAFLWIGSUHJU-XQNSMLJCSA-N 1 2 454.957 5.842 1 30 JKEFLO O=C(c1ccc(Cl)cc1)n1cc(/C=C2\C[N@@H+](Cc3ccccc3)CCC2=O)c2ccccc21 ZINC000053057075 563204977 /nfs/dbraw/zinc/20/49/77/563204977.db2.gz DHIAFLWIGSUHJU-XQNSMLJCSA-N 1 2 454.957 5.842 1 30 JKEFLO N#Cc1c(N)nc(-c2ccc(Nc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1-c1ccc(Cl)cc1 ZINC000001862561 562923813 /nfs/dbraw/zinc/92/38/13/562923813.db2.gz ZUJULRAQZYOOSO-UHFFFAOYSA-N 1 2 482.374 7.468 1 30 JKEFLO Oc1ccc(Nc2ccc(C(c3ccccc3)=C3CCC(=[NH+]c4ccc(O)cc4)CC3)cc2)cc1 ZINC000005582039 562934346 /nfs/dbraw/zinc/93/43/46/562934346.db2.gz MAFHCFUQJXUHPU-UHFFFAOYSA-N 1 2 460.577 7.990 1 30 JKEFLO Cn1c[nH+]cc1[C@@](O)(C#Cc1ccc(Cl)cc1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013488742 562968342 /nfs/dbraw/zinc/96/83/42/562968342.db2.gz RHTSWGZKPCQUKZ-SSEXGKCCSA-N 1 2 473.963 6.053 1 30 JKEFLO Cn1c[nH+]cc1CN(c1ccc(C#N)c(-c2cccc3ccccc32)c1)S(=O)(=O)c1ccccc1 ZINC000013489059 562968452 /nfs/dbraw/zinc/96/84/52/562968452.db2.gz INVYLRFQZDSPQW-UHFFFAOYSA-N 1 2 478.577 5.507 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)nc1-c1ccc2ccccc2c1)c1ccc(C#N)cc1 ZINC000013489627 562968824 /nfs/dbraw/zinc/96/88/24/562968824.db2.gz FHXPSLHVQVYMRI-GDLZYMKVSA-N 1 2 455.521 5.685 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1ccc(F)c(Cl)c1)c1ccc(C#N)nc1 ZINC000013489584 562968869 /nfs/dbraw/zinc/96/88/69/562968869.db2.gz XBLAJQIOYXLORX-VWLOTQADSA-N 1 2 457.896 5.324 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1cccc2cccnc21)c1ccc(C#N)cc1 ZINC000013559165 562974595 /nfs/dbraw/zinc/97/45/95/562974595.db2.gz BFCHBQPHWASEBB-LJAQVGFWSA-N 1 2 455.521 5.685 1 30 JKEFLO COC(=O)c1ccc(CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c(-c2cccc(OC)c2)c1 ZINC000013559196 562974663 /nfs/dbraw/zinc/97/46/63/562974663.db2.gz JNGWGWFXDDPCTD-HHHXNRCGSA-N 1 2 467.525 5.060 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1F ZINC000013559207 562974699 /nfs/dbraw/zinc/97/46/99/562974699.db2.gz AWZZZEMGYQBBLL-SANMLTNESA-N 1 2 456.908 5.929 1 30 JKEFLO N#CC1(c2ccccc2C(F)(F)F)CCC(CNc2[nH+]cccc2NC(=O)c2ccno2)CC1 ZINC000013982398 563005322 /nfs/dbraw/zinc/00/53/22/563005322.db2.gz GNNDELPJNRLQIM-UHFFFAOYSA-N 1 2 469.467 5.404 1 30 JKEFLO Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3c[nH+]cc3COCc3ccc(C#N)cc3)ccc21 ZINC000014955813 563007543 /nfs/dbraw/zinc/00/75/43/563007543.db2.gz WNSRXUXASWLVPX-UHFFFAOYSA-N 1 2 494.982 5.692 1 30 JKEFLO N#CNC(=N[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1Cl ZINC000025978891 563020859 /nfs/dbraw/zinc/02/08/59/563020859.db2.gz RKMFUBJLERRRMH-KRWDZBQOSA-N 1 2 468.175 5.777 1 30 JKEFLO N#CNC(=N[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1Cl ZINC000025978883 563020862 /nfs/dbraw/zinc/02/08/62/563020862.db2.gz RKMFUBJLERRRMH-QGZVFWFLSA-N 1 2 468.175 5.777 1 30 JKEFLO C=CCOC(=O)C1C(=C)[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@@H]1/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000026576822 563030668 /nfs/dbraw/zinc/03/06/68/563030668.db2.gz NBYCGOUEQOTOSO-RVAJDJAYSA-N 1 2 474.513 5.645 1 30 JKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCc2ccc(C)cc2)[C@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026577312 563030765 /nfs/dbraw/zinc/03/07/65/563030765.db2.gz ZPKVCNGXWOULFC-MFOJXTESSA-N 1 2 491.587 6.398 1 30 JKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCc2cccc(C)c2)[C@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026577985 563030959 /nfs/dbraw/zinc/03/09/59/563030959.db2.gz DBSPMHOHMIVWJS-MFOJXTESSA-N 1 2 491.587 6.398 1 30 JKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCc2ccccc2C)[C@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026577987 563031028 /nfs/dbraw/zinc/03/10/28/563031028.db2.gz TWOFSNHOAPINDJ-MFOJXTESSA-N 1 2 491.587 6.398 1 30 JKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@H](C#Cc2ccccc2)C1C(=O)OCc1ccccc1 ZINC000026578248 563031111 /nfs/dbraw/zinc/03/11/11/563031111.db2.gz CLOYGVXPERAZRG-XWGMSIGLSA-N 1 2 477.560 6.090 1 30 JKEFLO C[C@@H](CN=C1NC(=[NH+]C[C@@H](C)c2ccc(Cl)cc2)c2ccccc21)c1ccc(Cl)cc1 ZINC000026718377 563033770 /nfs/dbraw/zinc/03/37/70/563033770.db2.gz ZRYKKQXBUIQZPH-HDICACEKSA-N 1 2 450.413 6.697 1 30 JKEFLO C[C@@H](C[NH+]=C1NC(=NC[C@@H](C)c2ccc(Cl)cc2)c2ccccc21)c1ccc(Cl)cc1 ZINC000026718377 563033771 /nfs/dbraw/zinc/03/37/71/563033771.db2.gz ZRYKKQXBUIQZPH-HDICACEKSA-N 1 2 450.413 6.697 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cn1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028338834 563060212 /nfs/dbraw/zinc/06/02/12/563060212.db2.gz BOUONYWLQUVBCX-VWLOTQADSA-N 1 2 473.458 5.550 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cn1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028338839 563060219 /nfs/dbraw/zinc/06/02/19/563060219.db2.gz BOUONYWLQUVBCX-RUZDIDTESA-N 1 2 473.458 5.550 1 30 JKEFLO Cc1ccccc1-c1cc([C@@H](OCc2ccc(C(F)(F)F)cc2)c2c[nH+]cn2C)ccc1C#N ZINC000028340294 563060323 /nfs/dbraw/zinc/06/03/23/563060323.db2.gz WXRYIUWEIKKGLH-AREMUKBSSA-N 1 2 461.487 6.592 1 30 JKEFLO Cc1ccccc1-c1cc([C@H](OCc2cccc(OC(F)(F)F)c2)c2c[nH+]cn2C)ccc1C#N ZINC000028341262 563060470 /nfs/dbraw/zinc/06/04/70/563060470.db2.gz HGMDIDCBRYDRLI-SANMLTNESA-N 1 2 477.486 6.472 1 30 JKEFLO Cc1ccccc1-c1cc([C@H](OCc2ccc(-c3ccccc3)cc2)c2c[nH+]cn2C)ccc1C#N ZINC000028349011 563061024 /nfs/dbraw/zinc/06/10/24/563061024.db2.gz JLQFXAIOFXEXRU-YTTGMZPUSA-N 1 2 469.588 7.240 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccc(Cl)cc2Cl)c1 ZINC000028352556 563061282 /nfs/dbraw/zinc/06/12/82/563061282.db2.gz PSLCBYNYWOWMGL-AREMUKBSSA-N 1 2 473.363 6.443 1 30 JKEFLO Cc1ccccc1-c1cc([C@H](OCc2ccccc2Br)c2c[nH+]cn2C)ccc1C#N ZINC000028353902 563061319 /nfs/dbraw/zinc/06/13/19/563061319.db2.gz FMEDNHPOGOTMNY-SANMLTNESA-N 1 2 472.386 6.336 1 30 JKEFLO Cc1ccccc1-c1cc([C@@H](OCc2ccccc2Br)c2c[nH+]cn2C)ccc1C#N ZINC000028353897 563061354 /nfs/dbraw/zinc/06/13/54/563061354.db2.gz FMEDNHPOGOTMNY-AREMUKBSSA-N 1 2 472.386 6.336 1 30 JKEFLO Cc1ccccc1-c1cc([C@H](OCc2cc(Cl)nc(Cl)c2)c2c[nH+]cn2C)ccc1C#N ZINC000028354184 563061361 /nfs/dbraw/zinc/06/13/61/563061361.db2.gz CBQRVNJPZXDOQW-VWLOTQADSA-N 1 2 463.368 6.275 1 30 JKEFLO Cc1ccccc1-c1cc([C@@H](OCc2cccc(Br)c2)c2c[nH+]cn2C)ccc1C#N ZINC000028358461 563061534 /nfs/dbraw/zinc/06/15/34/563061534.db2.gz IBNOHTQTLVDELI-AREMUKBSSA-N 1 2 472.386 6.336 1 30 JKEFLO Cc1ccccc1-c1cc([C@H](OCc2c(Cl)cccc2Cl)c2c[nH+]cn2C)ccc1C#N ZINC000028358561 563061628 /nfs/dbraw/zinc/06/16/28/563061628.db2.gz GYUGPLMRNBYLQG-SANMLTNESA-N 1 2 462.380 6.880 1 30 JKEFLO CC(C)c1[nH+]cc(COCCCCCC#N)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028567959 563069962 /nfs/dbraw/zinc/06/99/62/563069962.db2.gz CQDZYTGGBOSBHU-UHFFFAOYSA-N 1 2 477.449 5.908 1 30 JKEFLO COc1ccc([C@](C#N)(CCC[N@H+](C)c2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000028638345 563071959 /nfs/dbraw/zinc/07/19/59/563071959.db2.gz CGCWCLVDUMZKAH-HKBQPEDESA-N 1 2 466.625 7.344 1 30 JKEFLO COc1ccc([C@](C#N)(CCC[N@@H+](C)c2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000028638345 563071961 /nfs/dbraw/zinc/07/19/61/563071961.db2.gz CGCWCLVDUMZKAH-HKBQPEDESA-N 1 2 466.625 7.344 1 30 JKEFLO COc1ccc([C@@](C#N)(CCC[N@H+](C)c2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000028638347 563072005 /nfs/dbraw/zinc/07/20/05/563072005.db2.gz CGCWCLVDUMZKAH-WJOKGBTCSA-N 1 2 466.625 7.344 1 30 JKEFLO COc1ccc([C@@](C#N)(CCC[N@@H+](C)c2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000028638347 563072007 /nfs/dbraw/zinc/07/20/07/563072007.db2.gz CGCWCLVDUMZKAH-WJOKGBTCSA-N 1 2 466.625 7.344 1 30 JKEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCCOc3ccccc3)c2)CC1 ZINC000028641795 563072652 /nfs/dbraw/zinc/07/26/52/563072652.db2.gz IKQDNABGYXYVTK-UHFFFAOYSA-N 1 2 494.664 5.277 1 30 JKEFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCCOc5ccccc5)c4)n[nH]c2-3)CC1 ZINC000028641795 563072653 /nfs/dbraw/zinc/07/26/53/563072653.db2.gz IKQDNABGYXYVTK-UHFFFAOYSA-N 1 2 494.664 5.277 1 30 JKEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c(-c4csc(C#CCCOc5ccccc5)c4)n[nH]c2-3)CC1 ZINC000028641795 563072654 /nfs/dbraw/zinc/07/26/54/563072654.db2.gz IKQDNABGYXYVTK-UHFFFAOYSA-N 1 2 494.664 5.277 1 30 JKEFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCCOc3ccccc3)c2)CC1 ZINC000028641795 563072655 /nfs/dbraw/zinc/07/26/55/563072655.db2.gz IKQDNABGYXYVTK-UHFFFAOYSA-N 1 2 494.664 5.277 1 30 JKEFLO N#CC1(c2cccc(C(F)(F)F)c2)CCC(CNc2[nH+]cccc2NC(=O)CC(F)(F)F)CC1 ZINC000028818995 563080336 /nfs/dbraw/zinc/08/03/36/563080336.db2.gz DSIDQDOCDHEUBZ-UHFFFAOYSA-N 1 2 484.444 6.055 1 30 JKEFLO O/N=C1\c2ccc(O)cc2O[C@H](c2ccc(OCC[NH+]3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1 ZINC000029217123 563098809 /nfs/dbraw/zinc/09/88/09/563098809.db2.gz PABHZRMPKXHYHB-MCITUVFDSA-N 1 2 474.557 5.058 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)c(-c2ccc(Cl)c(Cl)c2)n1)c1ccc(C#N)cc1 ZINC000029334288 563100677 /nfs/dbraw/zinc/10/06/77/563100677.db2.gz OFHZJNIDVREURX-VWLOTQADSA-N 1 2 474.351 5.838 1 30 JKEFLO O=C1CC[C@]2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000034633834 563114221 /nfs/dbraw/zinc/11/42/21/563114221.db2.gz DQQYWOXEKNTVBL-YTTGMZPUSA-N 1 2 495.619 5.162 1 30 JKEFLO O=C1CC[C@@]2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000034633833 563114224 /nfs/dbraw/zinc/11/42/24/563114224.db2.gz DQQYWOXEKNTVBL-JGCGQSQUSA-N 1 2 495.619 5.162 1 30 JKEFLO CCCCCCCCS(=O)(=O)NCC1CCC(CNc2nc(N(C)C)c3ccccc3[nH+]2)CC1 ZINC000036351505 563126877 /nfs/dbraw/zinc/12/68/77/563126877.db2.gz FSZMHDDJNFQDCT-UHFFFAOYSA-N 1 2 489.730 5.194 1 30 JKEFLO O=C1CCC[C@@H]2C[C@@]3(C[C@@H]4CCN1[C@@H]42)Nc1cc(Cl)c(Cl)cc1NC3=[NH+]Cc1ccccc1 ZINC000036383116 563128253 /nfs/dbraw/zinc/12/82/53/563128253.db2.gz NXEDRLJDLNHUNS-OWSUPEKWSA-N 1 2 483.443 5.979 3 30 JKEFLO CCOP(=O)(CC[NH+]1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1)OCC ZINC000042878515 563163176 /nfs/dbraw/zinc/16/31/76/563163176.db2.gz WCHMIGIFTKLYAM-YHARCJFQSA-N 1 2 475.472 5.583 1 30 JKEFLO CCCCCCCCCCCC1=[NH+]/C(=C\c2[nH]c(-c3cc4cc(Cl)ccc4[nH]3)cc2OC)C=C1 ZINC000043278930 563169186 /nfs/dbraw/zinc/16/91/86/563169186.db2.gz KGULPCYSGUXAPF-CLCOLTQESA-N 1 2 478.080 9.098 1 30 JKEFLO CCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(NC(C)=O)cc2)[NH2+]1 ZINC000043574659 563170575 /nfs/dbraw/zinc/17/05/75/563170575.db2.gz QAFXUZCLUJDRBE-AHKZPQOWSA-N 1 2 475.743 6.556 1 30 JKEFLO CCCCCCCCCCCC1=[NH+]/C(=C\c2[nH]c(-c3ccc[nH]3)cc2OCc2ccccc2)C=C1 ZINC000043835365 563171096 /nfs/dbraw/zinc/17/10/96/563171096.db2.gz PSCDIUZPNUZJSG-QYQHSDTDSA-N 1 2 469.673 8.861 1 30 JKEFLO CCCCCCCCCCCC1=[NH+]/C(=C\c2[nH]c(-c3cccs3)cc2OCc2ccccc2)C=C1 ZINC000043815749 563171160 /nfs/dbraw/zinc/17/11/60/563171160.db2.gz WXCPOIIXFMUJRT-QYQHSDTDSA-N 1 2 486.725 9.595 1 30 JKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(OC)c(OC)c2)[NH2+]1 ZINC000044221761 563172012 /nfs/dbraw/zinc/17/20/12/563172012.db2.gz HHOJRAFYWHVNHU-RBJSKKJNSA-N 1 2 492.770 7.005 1 30 JKEFLO C[C@H](NC(=O)C(C)(C)Nc1cc2ccccc2c[nH+]1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 ZINC000045283653 563183446 /nfs/dbraw/zinc/18/34/46/563183446.db2.gz ZLUIJMJNGMMQKT-CCLHPLFOSA-N 1 2 497.042 6.482 1 30 JKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2cccc(OC)c2)[NH2+]1 ZINC000049762787 563203378 /nfs/dbraw/zinc/20/33/78/563203378.db2.gz COMJBVHKZXUIPD-BDYUSTAISA-N 1 2 462.744 6.996 1 30 JKEFLO CCCCCCCCC/C=C\CCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccccc2)[NH2+]1 ZINC000049766856 563203446 /nfs/dbraw/zinc/20/34/46/563203446.db2.gz GSLJLRLJLDUXBY-DWYGFPSTSA-N 1 2 458.756 7.544 1 30 JKEFLO CCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccccc2)[NH2+]1 ZINC000049771375 563203496 /nfs/dbraw/zinc/20/34/96/563203496.db2.gz GSLJLRLJLDUXBY-AGRGUYFLSA-N 1 2 458.756 7.544 1 30 JKEFLO Cc1cn(-c2cc(NC(=O)c3cccc(C#Cc4cnc5[nH]ccc5c4)c3)cc(C(F)(F)F)c2)c[nH+]1 ZINC000053312711 563205799 /nfs/dbraw/zinc/20/57/99/563205799.db2.gz DLOZQOMNAXUPLC-UHFFFAOYSA-N 1 2 485.469 5.728 1 30 JKEFLO O=C(Nc1cccc(Cl)c1)O/N=C(/[C@@H](Cn1cc[nH+]c1)C1CCCCC1)C1CCCCC1 ZINC000058523608 563206899 /nfs/dbraw/zinc/20/68/99/563206899.db2.gz USJPCJPVOACKLF-PJPUQNCTSA-N 1 2 457.018 6.918 1 30 JKEFLO C[C@@H]1C#Cc2cc(N)[nH+]cc2CO[C@H](C[C@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)CCC1 ZINC000085628564 560068638 /nfs/dbraw/zinc/06/86/38/560068638.db2.gz NWPLLOKKIHEHBQ-BBVXACFBSA-N 1 2 492.660 5.521 1 30 biogenic,in-vitro JKEFLO N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)NC(=O)[C@@H](Cc1ccccc1)[NH2+]Cc1cncn1C2 ZINC000003923907 562929956 /nfs/dbraw/zinc/92/99/56/562929956.db2.gz LONOBJYLFFURAI-GDLZYMKVSA-N 1 2 499.574 5.402 1 30 JKEFLO COc1cc(Nc2c(C#N)cnc3cc(OCCCn4cc[nH+]c4)c(OC)cc32)c(Cl)cc1Cl ZINC000013470122 562965353 /nfs/dbraw/zinc/96/53/53/562965353.db2.gz KQEWHGHWFIFGMR-UHFFFAOYSA-N 1 2 498.370 5.840 1 30 JKEFLO Cn1c[nH+]cc1[C@@](O)(C#Cc1ccc(Cl)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013488758 562968390 /nfs/dbraw/zinc/96/83/90/562968390.db2.gz AYVGITDSDRJQKI-AREMUKBSSA-N 1 2 458.348 5.553 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3cccnc32)c1 ZINC000013489570 562968747 /nfs/dbraw/zinc/96/87/47/562968747.db2.gz XFFMOMTYXRNGLF-LJAQVGFWSA-N 1 2 455.521 5.685 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)nc1-c1cc(Cl)cc(Cl)c1)c1ccc(C#N)cc1 ZINC000013489621 562968820 /nfs/dbraw/zinc/96/88/20/562968820.db2.gz YPXXJOQZHCVTGX-RUZDIDTESA-N 1 2 474.351 5.838 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)nc1-c1cccc(OC(F)(F)F)c1)c1ccc(C#N)cc1 ZINC000013489615 562968873 /nfs/dbraw/zinc/96/88/73/562968873.db2.gz IXSAIGOWYFZUSH-RUZDIDTESA-N 1 2 489.457 5.430 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1ccc(F)c(Cl)c1)c1ccc(C#N)nc1 ZINC000013489585 562968886 /nfs/dbraw/zinc/96/88/86/562968886.db2.gz XBLAJQIOYXLORX-RUZDIDTESA-N 1 2 457.896 5.324 1 30 JKEFLO O=C(NCC#CC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2 ZINC000013534421 562972473 /nfs/dbraw/zinc/97/24/73/562972473.db2.gz IYDGVRYZQGNOLM-UHFFFAOYSA-N 1 2 490.434 5.120 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1cccc2ccccc21)c1ccc(C#N)cc1 ZINC000013559164 562974610 /nfs/dbraw/zinc/97/46/10/562974610.db2.gz VHFURXMPOXMFQR-SSEXGKCCSA-N 1 2 454.533 6.290 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)c(F)c1 ZINC000013559205 562974704 /nfs/dbraw/zinc/97/47/04/562974704.db2.gz KDNXAKFCCZIDDV-SANMLTNESA-N 1 2 456.908 5.929 1 30 JKEFLO COc1cccc(-c2cc([N+](=O)[O-])ccc2CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c1 ZINC000013559187 562974717 /nfs/dbraw/zinc/97/47/17/562974717.db2.gz QZLFDHDIOAHDSL-SANMLTNESA-N 1 2 454.486 5.182 1 30 JKEFLO COC(=O)c1ccc(CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c(-c2cccc(OC)c2)c1 ZINC000013559195 562974722 /nfs/dbraw/zinc/97/47/22/562974722.db2.gz JNGWGWFXDDPCTD-MHZLTWQESA-N 1 2 467.525 5.060 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1NCc1cc(F)cc(F)c1)c1ccc(C#N)cc1 ZINC000013559224 562974796 /nfs/dbraw/zinc/97/47/96/562974796.db2.gz JOPIYGRYMLDHNV-HHHXNRCGSA-N 1 2 469.495 5.360 1 30 JKEFLO Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(COCc3c[nH+]cn3Cc3ccc(C#N)cc3)ccc21 ZINC000014955780 563007505 /nfs/dbraw/zinc/00/75/05/563007505.db2.gz AACXPWKKIIIIEL-UHFFFAOYSA-N 1 2 494.982 5.692 1 30 JKEFLO N#Cc1cnc2c(Cl)cc(NCc3c[nH+]c4ccccn34)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977399 563010607 /nfs/dbraw/zinc/01/06/07/563010607.db2.gz QUBANRNSSFYJOT-UHFFFAOYSA-N 1 2 477.330 6.556 1 30 JKEFLO COc1ccc(NC2=C(C=[NH+]c3ccc(OC)cc3)CCc3c2c(C)nn3-c2ccccn2)cc1 ZINC000017173169 563013583 /nfs/dbraw/zinc/01/35/83/563013583.db2.gz FFFWAXKXGIIRFJ-UXHLAJHPSA-N 1 2 465.557 5.765 1 30 JKEFLO C=CCN1C[C@H](C)[N@@H+]([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)Cc3ccccc3)c2)C[C@H]1C ZINC000022928124 563018212 /nfs/dbraw/zinc/01/82/12/563018212.db2.gz APSQTBDUIGGKRT-FSGGQHMVSA-N 1 2 483.656 5.334 1 30 JKEFLO C=CCN1C[C@H](C)[N@H+]([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)Cc3ccccc3)c2)C[C@H]1C ZINC000022928124 563018213 /nfs/dbraw/zinc/01/82/13/563018213.db2.gz APSQTBDUIGGKRT-FSGGQHMVSA-N 1 2 483.656 5.334 1 30 JKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCc2ccccc2)[C@@H](C#Cc2ccccc2)C1C(=O)OCCC ZINC000026578551 563031129 /nfs/dbraw/zinc/03/11/29/563031129.db2.gz NHJXUXHFNPXRKO-COHOHZFKSA-N 1 2 491.587 6.480 1 30 JKEFLO CC/C(=N\O[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl ZINC000027555007 563046287 /nfs/dbraw/zinc/04/62/87/563046287.db2.gz XSYRVHHGQOZXLI-HOIQBIFOSA-N 1 2 457.188 7.069 1 30 JKEFLO Cc1ccccc1-c1cc([C@H](OCc2ccc(Cl)c(Cl)c2)c2c[nH+]cn2C)ccc1C#N ZINC000028335196 563059806 /nfs/dbraw/zinc/05/98/06/563059806.db2.gz IIADLWLENXLWKJ-SANMLTNESA-N 1 2 462.380 6.880 1 30 JKEFLO Cc1ccccc1-c1cc([C@@H](OCc2ccc(Cl)c(Cl)c2)c2c[nH+]cn2C)ccc1C#N ZINC000028335190 563059843 /nfs/dbraw/zinc/05/98/43/563059843.db2.gz IIADLWLENXLWKJ-AREMUKBSSA-N 1 2 462.380 6.880 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cc3ccccc3s2)c1 ZINC000028348172 563060887 /nfs/dbraw/zinc/06/08/87/563060887.db2.gz CVHCLQXJULVHND-NDEPHWFRSA-N 1 2 460.562 6.351 1 30 JKEFLO Cc1ccccc1-c1cc([C@H](OCc2cc(Cl)cc(Cl)c2)c2c[nH+]cn2C)ccc1C#N ZINC000028348822 563060938 /nfs/dbraw/zinc/06/09/38/563060938.db2.gz GWNXCILUDCXNJW-SANMLTNESA-N 1 2 462.380 6.880 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccc(Cl)cc2Cl)c1 ZINC000028352548 563061238 /nfs/dbraw/zinc/06/12/38/563061238.db2.gz PSLCBYNYWOWMGL-SANMLTNESA-N 1 2 473.363 6.443 1 30 JKEFLO Cc1ccccc1-c1cc([C@@H](OCc2c(Cl)cccc2Cl)c2c[nH+]cn2C)ccc1C#N ZINC000028358554 563061622 /nfs/dbraw/zinc/06/16/22/563061622.db2.gz GYUGPLMRNBYLQG-AREMUKBSSA-N 1 2 462.380 6.880 1 30 JKEFLO Cc1ccccc1-c1cc([C@H](OCc2cccc(Br)c2)c2c[nH+]cn2C)ccc1C#N ZINC000028358468 563061644 /nfs/dbraw/zinc/06/16/44/563061644.db2.gz IBNOHTQTLVDELI-SANMLTNESA-N 1 2 472.386 6.336 1 30 JKEFLO CCOc1cccc(-c2cc(C#N)ccc2CN(Cc2c[nH+]cn2Cc2ccc(C#N)cc2)C(C)=O)c1 ZINC000028389539 563063510 /nfs/dbraw/zinc/06/35/10/563063510.db2.gz JRJRLAHKHIKIEQ-UHFFFAOYSA-N 1 2 489.579 5.289 1 30 JKEFLO C=CC[NH+](CC=C)Cc1c(C(F)(F)F)nc2n1c1ccccc1n2-c1c(C)cc(C)cc1C ZINC000028460379 563064510 /nfs/dbraw/zinc/06/45/10/563064510.db2.gz SSMKWZURHAHLFK-UHFFFAOYSA-N 1 2 452.524 6.396 1 30 JKEFLO N#Cc1ccc(Cn2c[nH+]cc2CN(Cc2ccc(F)cc2F)C(=O)c2ccc3ccccc3n2)cc1 ZINC000028564772 563069210 /nfs/dbraw/zinc/06/92/10/563069210.db2.gz BGBRYNHPBMYUBA-UHFFFAOYSA-N 1 2 493.517 5.472 1 30 JKEFLO N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[NH+]2CCOCC2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000028649888 563073653 /nfs/dbraw/zinc/07/36/53/563073653.db2.gz LLQADHMRQFCPRK-VBANMALSSA-N 1 2 497.014 5.027 1 30 JKEFLO N#CC1(c2cccc(F)c2F)CCC(CNc2[nH+]cccc2NC(=O)CC(F)(F)F)CC1 ZINC000028818999 563080275 /nfs/dbraw/zinc/08/02/75/563080275.db2.gz BUYHJEVHIOXVSP-UHFFFAOYSA-N 1 2 452.427 5.314 1 30 JKEFLO N#C[C@@H](Cc1ccccc1Br)[N@H+](CCC1=CCCCC1)C(c1ccccc1)c1ccccc1 ZINC000031898055 563108904 /nfs/dbraw/zinc/10/89/04/563108904.db2.gz SKSMRZIESOZWHA-MUUNZHRXSA-N 1 2 499.496 7.866 1 30 JKEFLO N#C[C@@H](Cc1ccccc1Br)[N@@H+](CCC1=CCCCC1)C(c1ccccc1)c1ccccc1 ZINC000031898055 563108905 /nfs/dbraw/zinc/10/89/05/563108905.db2.gz SKSMRZIESOZWHA-MUUNZHRXSA-N 1 2 499.496 7.866 1 30 JKEFLO CCOC(=O)c1ccc(NC(=CC=[NH+]c2ccc(C(=O)OCC)cc2)c2ccc3ccccc3c2)cc1 ZINC000033917574 563111319 /nfs/dbraw/zinc/11/13/19/563111319.db2.gz GNDGFSCMEIBBBK-FWYVSBADSA-N 1 2 492.575 7.049 1 30 JKEFLO N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(c4cccc[nH+]4)CC3)cc2C2=CCCCC2)n1 ZINC000035986190 563121757 /nfs/dbraw/zinc/12/17/57/563121757.db2.gz DJXBOGHWDLVTJM-UHFFFAOYSA-N 1 2 452.562 5.270 1 30 JKEFLO CC[NH+](CC)COc1cccc(N2c3ccccc3/C(=N\c3cccc(C(F)(F)F)c3)C2=O)c1 ZINC000036185070 563123858 /nfs/dbraw/zinc/12/38/58/563123858.db2.gz OQJHPFQMCCYJRI-BGABXYSRSA-N 1 2 467.491 6.183 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2ccc(C)cc2)[NH2+]1 ZINC000038153124 563132568 /nfs/dbraw/zinc/13/25/68/563132568.db2.gz GDNFZFMHEQSWNA-XRKRLSELSA-N 1 2 474.799 8.076 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1cccc(OC(F)(F)F)c1)c1ccc(C#N)cc1 ZINC000040565110 563145469 /nfs/dbraw/zinc/14/54/69/563145469.db2.gz SLCVPQFPKAWZAD-AREMUKBSSA-N 1 2 488.469 6.035 1 30 JKEFLO COc1cc2[nH+]cn(-c3cc(OCc4ccccc4C(F)(F)F)c(C#N)s3)c2cc1OC ZINC000040753479 563147720 /nfs/dbraw/zinc/14/77/20/563147720.db2.gz PYVMYBZZIWFCPE-UHFFFAOYSA-N 1 2 459.449 5.574 1 30 JKEFLO N#CC(CCSC(=S)N1CCN(c2cccc[nH+]2)CC1)(c1ccccc1)c1ccccc1 ZINC000040766825 563148446 /nfs/dbraw/zinc/14/84/46/563148446.db2.gz YCIVJVLTFDZGMZ-UHFFFAOYSA-N 1 2 458.656 5.122 1 30 JKEFLO C=CC(=O)[C@H](CCC[NH+]1CCOCC1)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000040867233 563151287 /nfs/dbraw/zinc/15/12/87/563151287.db2.gz ZUYBWCDJBOILFC-OAQYLSRUSA-N 1 2 495.421 5.087 1 30 JKEFLO Cc1cccc(-c2cc([N+](=O)[O-])cc3cc([C@](O)(c4c[nH+]cn4C)c4ccc(C#N)cc4)oc32)c1 ZINC000040901430 563154839 /nfs/dbraw/zinc/15/48/39/563154839.db2.gz DLKRWIGCXANSMO-HHHXNRCGSA-N 1 2 464.481 5.206 1 30 JKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2ccc(NC(C)=O)cc2)[NH2+]1 ZINC000043569700 563170501 /nfs/dbraw/zinc/17/05/01/563170501.db2.gz WPQBPMVCQNILHH-IAPPQJPRSA-N 1 2 489.770 6.946 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(O)cc2)[NH2+]1 ZINC000044221085 563171973 /nfs/dbraw/zinc/17/19/73/563171973.db2.gz ZTXICNUJECRHHH-XCZPVHLTSA-N 1 2 476.771 7.474 1 30 JKEFLO CCCCCCCCCCC1=[NH+]/C(=C\c2[nH]c(-c3ccc[nH]3)cc2OCc2ccccc2)C=C1 ZINC000044246970 563172026 /nfs/dbraw/zinc/17/20/26/563172026.db2.gz LUYHRLAOHHFJRT-QLYXXIJNSA-N 1 2 455.646 8.471 1 30 JKEFLO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(C[NH+]3CCOCC3)ccc2o1 ZINC000045300039 563185464 /nfs/dbraw/zinc/18/54/64/563185464.db2.gz GTWLYEVXNCSGBU-UHFFFAOYSA-N 1 2 463.541 5.732 1 30 JKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccccc2NC(C)=O)[NH2+]1 ZINC000049761990 563203346 /nfs/dbraw/zinc/20/33/46/563203346.db2.gz RPXWXSAVHZYTLV-XTEPFMGCSA-N 1 2 489.770 6.946 1 30 JKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2cccc(OC)c2)[NH2+]1 ZINC000049762785 563203403 /nfs/dbraw/zinc/20/34/03/563203403.db2.gz COMJBVHKZXUIPD-AHKZPQOWSA-N 1 2 462.744 6.996 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccccc2)[NH2+]1 ZINC000049766974 563203444 /nfs/dbraw/zinc/20/34/44/563203444.db2.gz HUVABQXVXBSPIS-XTEPFMGCSA-N 1 2 460.772 7.768 1 30 JKEFLO CCCCN=C1NC(=Cc2ccc(-n3c[nH+]c(C)c3)c(OC)c2)C(=O)N1[C@H](C)c1ccc(F)cc1 ZINC000058591580 563208166 /nfs/dbraw/zinc/20/81/66/563208166.db2.gz NPOTZKGVJBZEPV-JVMBGAFUSA-N 1 2 475.568 5.018 1 30 JKEFLO Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(/N=C3/c4ccccc4N(C[NH+](C)C)C3=O)n2)cc1 ZINC000001658385 562922796 /nfs/dbraw/zinc/92/27/96/562922796.db2.gz BPHSRFLQQCYMJJ-FSRJSHLRSA-N 1 2 481.987 5.759 1 30 JKEFLO COc1ccc(-c2cc(-c3ccc(Nc4cc[nH+]c5cc(Cl)ccc45)cc3)[nH]c(=O)c2C#N)cc1 ZINC000013219394 562961949 /nfs/dbraw/zinc/96/19/49/562961949.db2.gz JSFKXKLFFXFGSU-UHFFFAOYSA-N 1 2 478.939 6.534 1 30 JKEFLO COc1cc(CCNC(=[NH2+])c2ccc(O)c(Cl)c2)cc(OC)c1OCc1ccc(C(C)C)cc1 ZINC000013439073 562962750 /nfs/dbraw/zinc/96/27/50/562962750.db2.gz ONASEQXYOGIVJN-UHFFFAOYSA-N 1 2 483.008 5.713 1 30 JKEFLO Cn1c[nH+]cc1[C@](O)(C#Cc1ccc(Cl)cc1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013488743 562968323 /nfs/dbraw/zinc/96/83/23/562968323.db2.gz RHTSWGZKPCQUKZ-PMERELPUSA-N 1 2 473.963 6.053 1 30 JKEFLO Cn1c[nH+]cc1[C@@](O)(C#Cc1ccc(C#N)cc1-c1cc(Cl)cc(Cl)c1)c1ccc(C#N)cc1 ZINC000013488768 562968381 /nfs/dbraw/zinc/96/83/81/562968381.db2.gz PUBWKJYHDRHOJR-HHHXNRCGSA-N 1 2 483.358 5.425 1 30 JKEFLO Cn1c[nH+]cc1CN(Cc1cccc(C#N)c1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013489061 562968462 /nfs/dbraw/zinc/96/84/62/562968462.db2.gz IQZCODLAPFPVNS-UHFFFAOYSA-N 1 2 453.549 6.190 1 30 in-vitro JKEFLO Cn1c[nH+]cc1CN(Cc1cccc(Cl)c1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013489062 562968464 /nfs/dbraw/zinc/96/84/64/562968464.db2.gz UECDXBYNFSLTKG-UHFFFAOYSA-N 1 2 462.984 6.972 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)nc1-c1cccc(OC(F)(F)F)c1)c1ccc(C#N)cc1 ZINC000013489614 562968833 /nfs/dbraw/zinc/96/88/33/562968833.db2.gz IXSAIGOWYFZUSH-VWLOTQADSA-N 1 2 489.457 5.430 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)c(-c2ccc3ccccc3c2)n1)c1ccc(C#N)cc1 ZINC000013489596 562968865 /nfs/dbraw/zinc/96/88/65/562968865.db2.gz SCMATKNFQYNVLH-LJAQVGFWSA-N 1 2 455.521 5.685 1 30 JKEFLO N#Cc1ccc(Cn2c[nH+]cc2CNc2ccc(C(=O)NCc3ccccc3)c(-c3ccccc3)c2)cc1 ZINC000013533208 562972337 /nfs/dbraw/zinc/97/23/37/562972337.db2.gz DKPCFPLXKQQFRK-UHFFFAOYSA-N 1 2 497.602 6.012 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1C#CCCc1ccccc1)c1ccc(C#N)cc1 ZINC000013554079 562973580 /nfs/dbraw/zinc/97/35/80/562973580.db2.gz CKADUCCMLBGQGD-SSEXGKCCSA-N 1 2 456.549 5.454 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1ccc2c(c1)OC(F)(F)O2)c1ccc(C#N)cc1 ZINC000013559172 562974659 /nfs/dbraw/zinc/97/46/59/562974659.db2.gz INLXREGCVOSWPR-AREMUKBSSA-N 1 2 484.462 5.458 1 30 JKEFLO Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc([C@@H](O)c3c[nH+]cn3Cc3ccc(C#N)cc3)ccc21 ZINC000014955743 563007501 /nfs/dbraw/zinc/00/75/01/563007501.db2.gz JQPMKMQOWQNMQV-MUUNZHRXSA-N 1 2 480.955 5.057 1 30 JKEFLO Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3c[nH+]cc3[C@@H](O)c3ccc(C#N)cc3)ccc21 ZINC000014955800 563007529 /nfs/dbraw/zinc/00/75/29/563007529.db2.gz AABNDRWQEYTFGH-NDEPHWFRSA-N 1 2 480.955 5.057 1 30 JKEFLO CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4Cl)n3C=C(O)NC(N)=[NH2+])cc2)cc1 ZINC000014962112 563008455 /nfs/dbraw/zinc/00/84/55/563008455.db2.gz MIEKBLPHNQZVQQ-UHFFFAOYSA-N 1 2 486.959 5.270 1 30 in-vitro JKEFLO CCc1[nH+]c[nH]c1CNc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1 ZINC000014977450 563010651 /nfs/dbraw/zinc/01/06/51/563010651.db2.gz RJUOHHLNBQCCPS-UHFFFAOYSA-N 1 2 455.324 6.194 1 30 JKEFLO N#Cc1cnc2c(Br)cc(NC(=O)Cc3c[nH+]c[nH]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977389 563010663 /nfs/dbraw/zinc/01/06/63/563010663.db2.gz BCYGLDOHWRIBSY-UHFFFAOYSA-N 1 2 499.731 5.309 1 30 JKEFLO N#Cc1cnc2c(Br)cc(NC(=O)Cc3c[nH]c[nH+]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977389 563010664 /nfs/dbraw/zinc/01/06/64/563010664.db2.gz BCYGLDOHWRIBSY-UHFFFAOYSA-N 1 2 499.731 5.309 1 30 JKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCc2cccc(C)c2)[C@@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026577986 563031022 /nfs/dbraw/zinc/03/10/22/563031022.db2.gz DBSPMHOHMIVWJS-COHOHZFKSA-N 1 2 491.587 6.398 1 30 JKEFLO CC/C(=N\O[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl ZINC000027555009 563046250 /nfs/dbraw/zinc/04/62/50/563046250.db2.gz XSYRVHHGQOZXLI-KHKYUJEISA-N 1 2 457.188 7.069 1 30 JKEFLO Cc1ccccc1-c1cc([C@H](OCc2noc(-c3ccccc3)n2)c2c[nH+]cn2C)ccc1C#N ZINC000028336744 563060029 /nfs/dbraw/zinc/06/00/29/563060029.db2.gz NRGKWDQSMUTLAQ-MHZLTWQESA-N 1 2 461.525 5.623 1 30 JKEFLO Cc1ccccc1-c1cc([C@@H](OCc2ccc(OC(F)(F)F)cc2)c2c[nH+]cn2C)ccc1C#N ZINC000028338639 563060223 /nfs/dbraw/zinc/06/02/23/563060223.db2.gz NUYKOWNUSXIDGH-AREMUKBSSA-N 1 2 477.486 6.472 1 30 JKEFLO Cc1ccccc1-c1cc([C@H](OCc2cccc(C(F)(F)F)c2)c2c[nH+]cn2C)ccc1C#N ZINC000028348984 563060999 /nfs/dbraw/zinc/06/09/99/563060999.db2.gz MLJYSPZUWPQJRS-SANMLTNESA-N 1 2 461.487 6.592 1 30 JKEFLO Cc1ccccc1-c1cc([C@@H](OCc2cccc(C(F)(F)F)c2)c2c[nH+]cn2C)ccc1C#N ZINC000028348978 563061019 /nfs/dbraw/zinc/06/10/19/563061019.db2.gz MLJYSPZUWPQJRS-AREMUKBSSA-N 1 2 461.487 6.592 1 30 JKEFLO N#Cc1ccc(COCc2c[nH+]cn2Cc2ccc(C#N)cc2-c2cccc3ccccc32)cc1 ZINC000028363569 563061859 /nfs/dbraw/zinc/06/18/59/563061859.db2.gz BHCNBOYQRZMOET-UHFFFAOYSA-N 1 2 454.533 6.212 1 30 JKEFLO CC(C)(C)c1ccc(-c2cc(C#N)ccc2COCc2c[nH+]cn2Cc2ccc(C#N)cc2)cc1 ZINC000028378297 563062846 /nfs/dbraw/zinc/06/28/46/563062846.db2.gz SRVLVBDYUWMIOB-UHFFFAOYSA-N 1 2 460.581 6.356 1 30 JKEFLO N#Cc1ccc(Cn2c[nH+]cc2COCc2ccc(C#N)cc2-c2ccc(OC(F)(F)F)cc2)cc1 ZINC000028389320 563063514 /nfs/dbraw/zinc/06/35/14/563063514.db2.gz KUCIXFHIZYSMOM-UHFFFAOYSA-N 1 2 488.469 5.957 1 30 JKEFLO C=CCn1cc(-c2ccc(Cl)cc2Cl)c([C@@H](c2ccc(Cl)cc2Cl)n2cc[nH+]c2)c1 ZINC000028470758 563065338 /nfs/dbraw/zinc/06/53/38/563065338.db2.gz CIBUYESLSNIXEW-HSZRJFAPSA-N 1 2 477.222 7.789 1 30 JKEFLO N#CC1(c2cccc(Cl)c2Cl)CCC(CNc2[nH+]cccc2NC(=O)CC(F)(F)F)CC1 ZINC000028819003 563080338 /nfs/dbraw/zinc/08/03/38/563080338.db2.gz FLQZKOMYPKRVQB-UHFFFAOYSA-N 1 2 485.337 6.343 1 30 JKEFLO NC(=[NH2+])NC(O)=Cn1c(-c2csc3ccccc32)ccc1-c1ccc(Oc2ccccc2)cc1 ZINC000029040164 563091432 /nfs/dbraw/zinc/09/14/32/563091432.db2.gz PLFXILQDWFKCHD-UHFFFAOYSA-N 1 2 466.566 5.629 1 30 JKEFLO CCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCc3ccccn3)c[nH+]c12 ZINC000029334066 563100674 /nfs/dbraw/zinc/10/06/74/563100674.db2.gz CWJVNIUJWSHCLE-UHFFFAOYSA-N 1 2 485.975 5.268 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)c(-c2ccc(Cl)c(Cl)c2)n1)c1ccc(C#N)cc1 ZINC000029334293 563100682 /nfs/dbraw/zinc/10/06/82/563100682.db2.gz OFHZJNIDVREURX-RUZDIDTESA-N 1 2 474.351 5.838 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2cccc(O)c2)[NH2+]1 ZINC000038153076 563132490 /nfs/dbraw/zinc/13/24/90/563132490.db2.gz HYMJUDVNYRRYOK-IAPPQJPRSA-N 1 2 476.771 7.474 1 30 JKEFLO N#CC(CCSC(=S)N1CC[NH+](Cc2ccccc2)CC1)(c1ccccc1)c1ccccc1 ZINC000040566961 563145835 /nfs/dbraw/zinc/14/58/35/563145835.db2.gz YQEIZFXUZISYHD-UHFFFAOYSA-N 1 2 471.695 5.722 1 30 JKEFLO Cn1c[nH+]cc1[C@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccc(F)cc3)c2o1)c1ccc(C#N)cc1 ZINC000040873431 563151713 /nfs/dbraw/zinc/15/17/13/563151713.db2.gz QLRFEPWQAANFLT-SANMLTNESA-N 1 2 468.444 5.036 1 30 JKEFLO CCCCCCCCCCCC1=[NH+]/C(=C\c2[nH]c(-c3cc4cc(OC)ccc4[nH]3)cc2OC)C=C1 ZINC000043279059 563169178 /nfs/dbraw/zinc/16/91/78/563169178.db2.gz QLYJNNXNEOMHFX-GFMRDNFCSA-N 1 2 473.661 8.453 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2cc(F)cc(F)c2)[NH2+]1 ZINC000043481941 563170148 /nfs/dbraw/zinc/17/01/48/563170148.db2.gz ZEXCNPYTILVNOH-IAPPQJPRSA-N 1 2 496.752 8.046 1 30 JKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2ccc(NC(C)=O)cc2)[NH2+]1 ZINC000043569698 563170481 /nfs/dbraw/zinc/17/04/81/563170481.db2.gz WPQBPMVCQNILHH-IXCJQBJRSA-N 1 2 489.770 6.946 1 30 JKEFLO CCCCCCCOC(=O)CCCCCCCO[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000043620409 563170824 /nfs/dbraw/zinc/17/08/24/563170824.db2.gz CMYQYGNVRMQNQV-RUZDIDTESA-N 1 2 497.507 7.802 1 30 JKEFLO CCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(NC(C)=O)cc2)[NH2+]1 ZINC000044157098 563171885 /nfs/dbraw/zinc/17/18/85/563171885.db2.gz OFDKSCAZUXKBPX-AZGAKELHSA-N 1 2 461.716 6.166 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(OC)cc2)[NH2+]1 ZINC000044264594 563172034 /nfs/dbraw/zinc/17/20/34/563172034.db2.gz ZLEFVTWGQFBQOA-LMSSTIIKSA-N 1 2 490.798 7.777 1 30 JKEFLO C[C@@H]([NH+]=C(Nc1ccc(C#N)cc1O)Nc1ccccc1Cl)c1ccc(Br)cc1 ZINC000045188901 563175017 /nfs/dbraw/zinc/17/50/17/563175017.db2.gz DAKMXTMUBNVRCL-CQSZACIVSA-N 1 2 469.770 6.130 1 30 JKEFLO N#Cc1ccc2[nH]c(-c3cc[nH+]c(NCc4ccccc4)c3)c(-c3ccc(F)c(Cl)c3)c2n1 ZINC000045506295 563196468 /nfs/dbraw/zinc/19/64/68/563196468.db2.gz NMARHRXJOFFAMY-UHFFFAOYSA-N 1 2 453.908 6.568 1 30 JKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(OC)cc2)[NH2+]1 ZINC000049762791 563203386 /nfs/dbraw/zinc/20/33/86/563203386.db2.gz YYAQNEUIBTYANW-BDYUSTAISA-N 1 2 462.744 6.996 1 30 JKEFLO CCCCCC/C=C\CCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(NC(C)=O)cc2)[NH2+]1 ZINC000049767072 563203420 /nfs/dbraw/zinc/20/34/20/563203420.db2.gz ZHCILYKWJCZGMZ-LPIOQEIVSA-N 1 2 487.754 6.722 1 30 JKEFLO Cc1ccc(C(=O)Nc2cc(-n3cc[nH+]c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 ZINC000053226471 563205231 /nfs/dbraw/zinc/20/52/31/563205231.db2.gz SUHXJJURNJBVSU-UHFFFAOYSA-N 1 2 485.469 5.499 1 30 JKEFLO Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5[nH]ccc5c4)c3)cc(C(F)(F)F)c2)c[nH+]1 ZINC000053243991 563205439 /nfs/dbraw/zinc/20/54/39/563205439.db2.gz MKWBZDHXYOFIBD-UHFFFAOYSA-N 1 2 499.496 6.036 1 30 JKEFLO CCCCN=C1NC(=Cc2ccc(-n3c[nH+]c(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1 ZINC000058591891 563208198 /nfs/dbraw/zinc/20/81/98/563208198.db2.gz NPOTZKGVJBZEPV-CSMVZQPBSA-N 1 2 475.568 5.018 1 30 JKEFLO N#Cc1c(=O)[nH]c(-c2ccc(Nc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1-c1ccc([N+](=O)[O-])cc1 ZINC000013219392 562961967 /nfs/dbraw/zinc/96/19/67/562961967.db2.gz KFWBNUJLXYXMLU-UHFFFAOYSA-N 1 2 493.910 6.846 1 30 JKEFLO Cn1c[nH+]cc1[C@@](O)(C#Cc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013488754 562968383 /nfs/dbraw/zinc/96/83/83/562968383.db2.gz DOZZPCQVJJBKME-WJOKGBTCSA-N 1 2 464.528 5.271 1 30 JKEFLO Cc1ccc(C#C[C@](O)(c2c[nH+]cn2C)c2ccc(C#N)c(-c3cccc4ccccc43)c2)cn1 ZINC000013488756 562968407 /nfs/dbraw/zinc/96/84/07/562968407.db2.gz NAEYWVZYJOIXPA-SSEXGKCCSA-N 1 2 454.533 5.103 1 30 JKEFLO Cn1c[nH+]cc1CN(Cc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013489060 562968494 /nfs/dbraw/zinc/96/84/94/562968494.db2.gz RVXPVQXGMBCWPD-UHFFFAOYSA-N 1 2 453.549 6.190 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3cccnc32)c1 ZINC000013489571 562968765 /nfs/dbraw/zinc/96/87/65/562968765.db2.gz XFFMOMTYXRNGLF-GDLZYMKVSA-N 1 2 455.521 5.685 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1nc(Cl)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013489607 562968810 /nfs/dbraw/zinc/96/88/10/562968810.db2.gz JVWHVGIRXILXMU-XMMPIXPASA-N 1 2 474.351 5.838 1 30 in-vivo JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1cccc(OC(F)(F)F)c1)c1ccc(C#N)nc1 ZINC000013489580 562968878 /nfs/dbraw/zinc/96/88/78/562968878.db2.gz ZCOVCZOOFBWXSI-VWLOTQADSA-N 1 2 489.457 5.430 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)nc1-c1cc(Cl)cc(Cl)c1)c1ccc(C#N)cc1 ZINC000013489620 562968880 /nfs/dbraw/zinc/96/88/80/562968880.db2.gz YPXXJOQZHCVTGX-VWLOTQADSA-N 1 2 474.351 5.838 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1 ZINC000013554090 562973572 /nfs/dbraw/zinc/97/35/72/562973572.db2.gz WUBHEKLVWNZHSF-WBZSVMNYSA-N 1 2 475.508 5.548 1 30 JKEFLO CCOc1cccc(-c2cc(Cl)ccc2CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c1 ZINC000013559161 562974522 /nfs/dbraw/zinc/97/45/22/562974522.db2.gz BXKCFYNBNACCKW-MHZLTWQESA-N 1 2 457.961 6.317 1 30 JKEFLO COc1cccc(-c2cc([N+](=O)[O-])ccc2CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c1 ZINC000013559188 562974710 /nfs/dbraw/zinc/97/47/10/562974710.db2.gz QZLFDHDIOAHDSL-AREMUKBSSA-N 1 2 454.486 5.182 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C(F)(F)F)cc1 ZINC000013559209 562974712 /nfs/dbraw/zinc/97/47/12/562974712.db2.gz XJFZJWINCCUFCY-VWLOTQADSA-N 1 2 481.905 6.937 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)c(F)c1 ZINC000013559206 562974720 /nfs/dbraw/zinc/97/47/20/562974720.db2.gz KDNXAKFCCZIDDV-AREMUKBSSA-N 1 2 456.908 5.929 1 30 JKEFLO N#CN=C(Nc1ccc(Cl)cc1)N1CCN(Cc2c[nH+]c[nH]2)c2ccc(-c3ccccc3)cc2C1 ZINC000013803094 562994607 /nfs/dbraw/zinc/99/46/07/562994607.db2.gz NNDIRMVXWQCVQO-UHFFFAOYSA-N 1 2 481.991 5.501 1 30 JKEFLO N#CN=C(Nc1ccc(Cl)cc1)N1CCN(Cc2c[nH]c[nH+]2)c2ccc(-c3ccccc3)cc2C1 ZINC000013803094 562994608 /nfs/dbraw/zinc/99/46/08/562994608.db2.gz NNDIRMVXWQCVQO-UHFFFAOYSA-N 1 2 481.991 5.501 1 30 JKEFLO Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3c[nH+]cc3COc3ccc(C#N)cc3)ccc21 ZINC000014955809 563007468 /nfs/dbraw/zinc/00/74/68/563007468.db2.gz MHQZUNDWZPCXIJ-UHFFFAOYSA-N 1 2 480.955 5.554 1 30 JKEFLO Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc([C@H](O)c3c[nH+]cn3Cc3ccc(C#N)cc3)ccc21 ZINC000014955747 563007514 /nfs/dbraw/zinc/00/75/14/563007514.db2.gz JQPMKMQOWQNMQV-NDEPHWFRSA-N 1 2 480.955 5.057 1 30 JKEFLO N#Cc1cnc2c(Br)cc(NCc3c[nH+]c[nH]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977349 563010569 /nfs/dbraw/zinc/01/05/69/563010569.db2.gz SKFFXBWGYMDLSC-UHFFFAOYSA-N 1 2 471.721 5.740 1 30 JKEFLO N#Cc1cnc2c(Br)cc(NCc3c[nH]c[nH+]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977349 563010570 /nfs/dbraw/zinc/01/05/70/563010570.db2.gz SKFFXBWGYMDLSC-UHFFFAOYSA-N 1 2 471.721 5.740 1 30 JKEFLO N#CNC(=N[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl ZINC000025976076 563020743 /nfs/dbraw/zinc/02/07/43/563020743.db2.gz CMYKFXHXERJCER-SFHVURJKSA-N 1 2 468.175 5.586 1 30 JKEFLO N#CNC(=N[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl ZINC000025976086 563020762 /nfs/dbraw/zinc/02/07/62/563020762.db2.gz CMYKFXHXERJCER-GOSISDBHSA-N 1 2 468.175 5.586 1 30 JKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCc2ccccc2C)[C@@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026577988 563031004 /nfs/dbraw/zinc/03/10/04/563031004.db2.gz TWOFSNHOAPINDJ-COHOHZFKSA-N 1 2 491.587 6.398 1 30 JKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCc2ccccc2)[C@H](C#Cc2ccccc2)C1C(=O)OCCC ZINC000026578550 563031083 /nfs/dbraw/zinc/03/10/83/563031083.db2.gz NHJXUXHFNPXRKO-MFOJXTESSA-N 1 2 491.587 6.480 1 30 JKEFLO CCC/C(=N\O[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl ZINC000027551123 563046119 /nfs/dbraw/zinc/04/61/19/563046119.db2.gz BKGHGYZQBDOCRX-FCIOZCPLSA-N 1 2 471.215 7.459 1 30 JKEFLO CC[NH+](CC)c1ccc(S[C@@H]2CC3=CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@H]23)cc1 ZINC000027890173 563052939 /nfs/dbraw/zinc/05/29/39/563052939.db2.gz VVJILYRCEHQDRY-DWDLPAIWSA-N 1 2 465.703 6.704 1 30 JKEFLO Cc1ccccc1-c1cc([C@@H](OCc2cccc(OC(F)(F)F)c2)c2c[nH+]cn2C)ccc1C#N ZINC000028341254 563060455 /nfs/dbraw/zinc/06/04/55/563060455.db2.gz HGMDIDCBRYDRLI-AREMUKBSSA-N 1 2 477.486 6.472 1 30 JKEFLO Cc1ccccc1-c1cc([C@@H](OCc2ccc(-c3ccccc3)cc2)c2c[nH+]cn2C)ccc1C#N ZINC000028349004 563061011 /nfs/dbraw/zinc/06/10/11/563061011.db2.gz JLQFXAIOFXEXRU-JGCGQSQUSA-N 1 2 469.588 7.240 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028352959 563061222 /nfs/dbraw/zinc/06/12/22/563061222.db2.gz OVHHNUWVHOKUKE-SANMLTNESA-N 1 2 472.470 6.155 1 30 JKEFLO Cc1ccccc1-c1cc([C@@H](OCc2ccc(Br)cc2)c2c[nH+]cn2C)ccc1C#N ZINC000028358950 563061633 /nfs/dbraw/zinc/06/16/33/563061633.db2.gz CVZSTNANRLRUAO-AREMUKBSSA-N 1 2 472.386 6.336 1 30 JKEFLO N#Cc1ccc(Cn2c[nH+]cc2COCc2ccc(C#N)cc2-c2cccc(OC(F)(F)F)c2)cc1 ZINC000028365011 563061938 /nfs/dbraw/zinc/06/19/38/563061938.db2.gz IGCOPNHCHHWZNH-UHFFFAOYSA-N 1 2 488.469 5.957 1 30 JKEFLO N#Cc1ccc(Cn2c[nH+]cc2COCc2ccc(C#N)cc2-c2ccc3ccccc3c2)cc1 ZINC000028381272 563062927 /nfs/dbraw/zinc/06/29/27/563062927.db2.gz MYXJOIPCBNSUJF-UHFFFAOYSA-N 1 2 454.533 6.212 1 30 JKEFLO N#Cc1ccc(Cn2c[nH+]cc2COCc2ccc(C#N)c(-c3cccc4ccccc43)c2)cc1 ZINC000028392621 563063646 /nfs/dbraw/zinc/06/36/46/563063646.db2.gz KYYRZMBSANSAJQ-UHFFFAOYSA-N 1 2 454.533 6.212 1 30 JKEFLO CS(=O)(=O)c1ccc(Cn2c[nH+]cc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)cc1 ZINC000028392439 563063723 /nfs/dbraw/zinc/06/37/23/563063723.db2.gz LPRQPDYLUKISNJ-UHFFFAOYSA-N 1 2 492.000 5.244 1 30 JKEFLO CC(C)c1[nH+]cc(COCCCCC#N)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028567954 563069916 /nfs/dbraw/zinc/06/99/16/563069916.db2.gz HSJXUSKLGYDMBS-UHFFFAOYSA-N 1 2 463.422 5.518 1 30 JKEFLO COc1cc2c(cc1C#CCC[NH+]1CCN(C)CC1)ncc(C#N)c2Nc1ccc(Cl)cc1Cl ZINC000028888072 563085004 /nfs/dbraw/zinc/08/50/04/563085004.db2.gz GAPDGBDSBXIFHK-UHFFFAOYSA-N 1 2 494.426 5.154 1 30 JKEFLO N#Cc1cc(Cn2c[nH+]cc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)ccc1Oc1ccccc1 ZINC000029212919 563098565 /nfs/dbraw/zinc/09/85/65/563098565.db2.gz SUHLJVHSQCIBRD-UHFFFAOYSA-N 1 2 497.986 5.098 1 30 JKEFLO N#C[C@H](Cc1ccccc1Br)[N@H+](CCC1=CCCCC1)C(c1ccccc1)c1ccccc1 ZINC000031898050 563108926 /nfs/dbraw/zinc/10/89/26/563108926.db2.gz SKSMRZIESOZWHA-NDEPHWFRSA-N 1 2 499.496 7.866 1 30 JKEFLO N#C[C@H](Cc1ccccc1Br)[N@@H+](CCC1=CCCCC1)C(c1ccccc1)c1ccccc1 ZINC000031898050 563108927 /nfs/dbraw/zinc/10/89/27/563108927.db2.gz SKSMRZIESOZWHA-NDEPHWFRSA-N 1 2 499.496 7.866 1 30 JKEFLO CCCCCCCn1cc[nH+]c1C[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000036330884 563126047 /nfs/dbraw/zinc/12/60/47/563126047.db2.gz NQGODKMLWIHJBG-GDLZYMKVSA-N 1 2 479.668 7.086 1 30 JKEFLO CC(C)(C)CC(C)(C)[NH+]=C1Nc2ccc(Cl)cc2N[C@]12C[C@@H]1CCN3C(=O)CC[C@H](C2)[C@H]13 ZINC000036383030 563128286 /nfs/dbraw/zinc/12/82/86/563128286.db2.gz AGEVTCSBIUHPEZ-BHAIVDIOSA-N 1 2 457.062 5.950 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2cccnc2)[NH2+]1 ZINC000038153064 563132441 /nfs/dbraw/zinc/13/24/41/563132441.db2.gz ZQDLIMCRHJMFDI-VPUSJEBWSA-N 1 2 461.760 7.163 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2cccc(O)c2)[NH2+]1 ZINC000038153074 563132473 /nfs/dbraw/zinc/13/24/73/563132473.db2.gz HYMJUDVNYRRYOK-IXCJQBJRSA-N 1 2 476.771 7.474 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2ccccc2)[NH2+]1 ZINC000038153059 563132481 /nfs/dbraw/zinc/13/24/81/563132481.db2.gz HUVABQXVXBSPIS-IXCJQBJRSA-N 1 2 460.772 7.768 1 30 JKEFLO Cn1c[nH+]cc1[C@@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3F)c2o1)c1ccc(C#N)cc1 ZINC000040409228 563140513 /nfs/dbraw/zinc/14/05/13/563140513.db2.gz OQOGBHWUNRAOOD-AREMUKBSSA-N 1 2 468.444 5.036 1 30 JKEFLO CC(C)Oc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NCc1c[nH+]c[nH]1 ZINC000040584291 563146700 /nfs/dbraw/zinc/14/67/00/563146700.db2.gz FZNUBZZLFQHEEG-UHFFFAOYSA-N 1 2 450.905 5.765 1 30 JKEFLO CC(C)Oc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NCc1c[nH]c[nH+]1 ZINC000040584291 563146701 /nfs/dbraw/zinc/14/67/01/563146701.db2.gz FZNUBZZLFQHEEG-UHFFFAOYSA-N 1 2 450.905 5.765 1 30 JKEFLO Cn1c[nH+]cc1[C@](O)(c1cc2cc([N+](=O)[O-])cc(-c3cccc(F)c3)c2o1)c1ccc(C#N)cc1 ZINC000040980784 563162559 /nfs/dbraw/zinc/16/25/59/563162559.db2.gz DXEBREDQSQBFRD-SANMLTNESA-N 1 2 468.444 5.036 1 30 JKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(NC(C)=O)cc2)[NH2+]1 ZINC000043153580 563168037 /nfs/dbraw/zinc/16/80/37/563168037.db2.gz WPQBPMVCQNILHH-XTEPFMGCSA-N 1 2 489.770 6.946 1 30 JKEFLO CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2cc(OC)c(OC)c(OC)c2)[NH2+]1 ZINC000043574727 563170568 /nfs/dbraw/zinc/17/05/68/563170568.db2.gz VMXKZYRCIOJXOK-CPJSRVTESA-N 1 2 466.688 5.453 1 30 JKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc3c(c2)OCO3)[NH2+]1 ZINC000043574837 563170572 /nfs/dbraw/zinc/17/05/72/563170572.db2.gz RLTXSODESQPNDB-WNCULLNHSA-N 1 2 476.727 6.716 1 30 JKEFLO CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2cc(OC)c(OC)c(OC)c2)[NH2+]1 ZINC000043574725 563170582 /nfs/dbraw/zinc/17/05/82/563170582.db2.gz VMXKZYRCIOJXOK-NBGIEHNGSA-N 1 2 466.688 5.453 1 30 JKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(OC)c(OC)c2)[NH2+]1 ZINC000044221766 563172017 /nfs/dbraw/zinc/17/20/17/563172017.db2.gz HHOJRAFYWHVNHU-CUBQBAPOSA-N 1 2 492.770 7.005 1 30 JKEFLO N#Cc1cc(Cl)cc(Oc2cc(OCc3noc4nc(C5=[NH+]CCN5)ccc34)ccc2Cl)c1 ZINC000045258885 563182978 /nfs/dbraw/zinc/18/29/78/563182978.db2.gz IIWCDRUQCHKJFL-UHFFFAOYSA-N 1 2 480.311 5.122 1 30 JKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(NC(N)=O)cc2)[NH2+]1 ZINC000049762590 563203362 /nfs/dbraw/zinc/20/33/62/563203362.db2.gz CDAONAZUTBZEMQ-AZGAKELHSA-N 1 2 490.758 6.478 1 30 JKEFLO CCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccccc2)[NH2+]1 ZINC000049771374 563203523 /nfs/dbraw/zinc/20/35/23/563203523.db2.gz GSLJLRLJLDUXBY-IMLXCVRSSA-N 1 2 458.756 7.544 1 30 JKEFLO N#Cc1c(N)nc(-c2ccc(Nc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1-c1ccc([N+](=O)[O-])cc1 ZINC000001862563 562923832 /nfs/dbraw/zinc/92/38/32/562923832.db2.gz BWJPZFXOFSDRLV-UHFFFAOYSA-N 1 2 492.926 6.723 1 30 JKEFLO Cn1c[nH+]cc1[C@@](O)(C#Cc1ccc(C#N)cc1-c1cccc(OC(F)(F)F)c1)c1ccc(C#N)cc1 ZINC000013488766 562968419 /nfs/dbraw/zinc/96/84/19/562968419.db2.gz AQRLDBGCWSEIIY-HHHXNRCGSA-N 1 2 498.464 5.017 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cn1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013489572 562968725 /nfs/dbraw/zinc/96/87/25/562968725.db2.gz ACXPVQQIYOUAGF-LJAQVGFWSA-N 1 2 455.521 5.685 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cn1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013489573 562968861 /nfs/dbraw/zinc/96/88/61/562968861.db2.gz ACXPVQQIYOUAGF-GDLZYMKVSA-N 1 2 455.521 5.685 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1cccc2ccccc21)c1ccc(C#N)nc1 ZINC000013489590 562968882 /nfs/dbraw/zinc/96/88/82/562968882.db2.gz SLDJKNOZEFXLPZ-LJAQVGFWSA-N 1 2 455.521 5.685 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)nc1-c1ccc2ccccc2c1)c1ccc(C#N)cc1 ZINC000013489626 562968884 /nfs/dbraw/zinc/96/88/84/562968884.db2.gz FHXPSLHVQVYMRI-LJAQVGFWSA-N 1 2 455.521 5.685 1 30 JKEFLO O=C(NCC#CC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2 ZINC000013534425 562972509 /nfs/dbraw/zinc/97/25/09/562972509.db2.gz KHRMKRBHPQLYHH-UHFFFAOYSA-N 1 2 490.434 5.120 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1C#CCCc1ccccc1)c1ccc(C#N)cc1 ZINC000013554078 562973575 /nfs/dbraw/zinc/97/35/75/562973575.db2.gz CKADUCCMLBGQGD-PMERELPUSA-N 1 2 456.549 5.454 1 30 JKEFLO CCOc1cccc(-c2cc(Cl)ccc2CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c1 ZINC000013559162 562974636 /nfs/dbraw/zinc/97/46/36/562974636.db2.gz BXKCFYNBNACCKW-HHHXNRCGSA-N 1 2 457.961 6.317 1 30 JKEFLO COc1cccc(-c2cc(C#N)ccc2CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)c(Cl)c2)c1 ZINC000013559203 562974670 /nfs/dbraw/zinc/97/46/70/562974670.db2.gz GNTDYQGZTXYILN-MHZLTWQESA-N 1 2 468.944 5.799 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C(F)(F)F)cc1 ZINC000013559210 562974695 /nfs/dbraw/zinc/97/46/95/562974695.db2.gz XJFZJWINCCUFCY-RUZDIDTESA-N 1 2 481.905 6.937 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1C(=O)Nc1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013559228 562974783 /nfs/dbraw/zinc/97/47/83/562974783.db2.gz DZYGQZQTEVKSFD-AREMUKBSSA-N 1 2 481.943 5.375 1 30 JKEFLO CCCC[C@@H]1Cc2cc(OC)ccc2-c2c(/C=[NH+]/Cc3ccccc3)c3ccc(OC)cc3n21 ZINC000013606389 562978728 /nfs/dbraw/zinc/97/87/28/562978728.db2.gz OOZBGNAEKJAEMB-LPCYTTORSA-N 1 2 452.598 7.232 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C)c1ccc(C#N)cc1 ZINC000014955784 563007533 /nfs/dbraw/zinc/00/75/33/563007533.db2.gz PIYOLZSOKZLXNI-LJAQVGFWSA-N 1 2 494.982 5.770 1 30 JKEFLO Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3c[nH+]cc3[C@H](O)c3ccc(C#N)cc3)ccc21 ZINC000014955805 563007545 /nfs/dbraw/zinc/00/75/45/563007545.db2.gz AABNDRWQEYTFGH-MUUNZHRXSA-N 1 2 480.955 5.057 1 30 JKEFLO CC(C)c1[nH+]c[nH]c1CNc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1 ZINC000014977444 563010626 /nfs/dbraw/zinc/01/06/26/563010626.db2.gz RYJQWCLSTNLHRT-UHFFFAOYSA-N 1 2 469.351 6.755 1 30 JKEFLO C=CCN1C[C@H](C)[N@@H+]([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)CCc3ccccc3)c2)C[C@H]1C ZINC000022928129 563018180 /nfs/dbraw/zinc/01/81/80/563018180.db2.gz XMYOENPYRITJKJ-UALAUUDGSA-N 1 2 497.683 5.377 1 30 JKEFLO C=CCN1C[C@H](C)[N@H+]([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)CCc3ccccc3)c2)C[C@H]1C ZINC000022928129 563018181 /nfs/dbraw/zinc/01/81/81/563018181.db2.gz XMYOENPYRITJKJ-UALAUUDGSA-N 1 2 497.683 5.377 1 30 JKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCc2ccccc2)[C@@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026577576 563030916 /nfs/dbraw/zinc/03/09/16/563030916.db2.gz BYCNZNACMLNDQF-MMZFVREHSA-N 1 2 477.560 6.090 1 30 JKEFLO O=C(CN1CCCCC1)Nc1nc2cc3nc(NC(=O)C[NH+]4CCCCC4)sc3cc2s1 ZINC000027107012 563040366 /nfs/dbraw/zinc/04/03/66/563040366.db2.gz KNPZSMIRLKNYAZ-UHFFFAOYSA-N 1 2 472.640 5.054 1 30 JKEFLO CSCNC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccc(C#N)cc2)cc1-c1ccccc1 ZINC000027519997 563044788 /nfs/dbraw/zinc/04/47/88/563044788.db2.gz WYIVDISFMAPQLM-UHFFFAOYSA-N 1 2 467.598 5.132 1 30 JKEFLO C=CC[NH+](CC=C)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F ZINC000028331142 563059601 /nfs/dbraw/zinc/05/96/01/563059601.db2.gz BVHGQGWDHWUCSN-UHFFFAOYSA-N 1 2 456.748 7.040 1 30 JKEFLO Cc1ccccc1-c1cc([C@@H](OCc2noc(-c3ccccc3)n2)c2c[nH+]cn2C)ccc1C#N ZINC000028336737 563060038 /nfs/dbraw/zinc/06/00/38/563060038.db2.gz NRGKWDQSMUTLAQ-HHHXNRCGSA-N 1 2 461.525 5.623 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc(Cl)c2Cl)c1 ZINC000028353323 563061213 /nfs/dbraw/zinc/06/12/13/563061213.db2.gz WDRQPZYKUXVXMT-AREMUKBSSA-N 1 2 473.363 6.443 1 30 JKEFLO COC(=O)c1cccc(CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)c(-c3ccccc3C)c2)c1 ZINC000028358500 563061592 /nfs/dbraw/zinc/06/15/92/563061592.db2.gz FWFLHVYHVXAPTN-HHHXNRCGSA-N 1 2 451.526 5.360 1 30 JKEFLO Cc1ccccc1-c1cc([C@H](OCc2cnc(Cl)c(Cl)c2)c2c[nH+]cn2C)ccc1C#N ZINC000028359043 563061625 /nfs/dbraw/zinc/06/16/25/563061625.db2.gz JYVFPMKYOGSQMC-DEOSSOPVSA-N 1 2 463.368 6.275 1 30 JKEFLO CCOc1cccc(-c2cc(C#N)ccc2COCc2c[nH+]cn2Cc2ccc(Cl)cc2)c1 ZINC000028383465 563063085 /nfs/dbraw/zinc/06/30/85/563063085.db2.gz UDIURFLMOKWDOM-UHFFFAOYSA-N 1 2 457.961 6.239 1 30 JKEFLO CC(=O)Nc1cccc(-c2cc(C#N)ccc2COCc2c[nH+]cn2Cc2ccc(C#N)cc2)c1 ZINC000028388814 563063389 /nfs/dbraw/zinc/06/33/89/563063389.db2.gz NUPPXHWHRPUCIJ-UHFFFAOYSA-N 1 2 461.525 5.017 1 30 JKEFLO N#Cc1ccc(Cn2c[nH+]cc2COCc2ccc(C#N)cc2-c2ccc(Cl)c(Cl)c2)cc1 ZINC000028391507 563063564 /nfs/dbraw/zinc/06/35/64/563063564.db2.gz MREWDDFZIOFBSH-UHFFFAOYSA-N 1 2 473.363 6.365 1 30 JKEFLO C(#Cc1cc(-c2n[nH]c3c2Cc2cc(C[N@@H+]4CCSC4)ccc2-3)cs1)COc1ccccc1 ZINC000028641573 563072669 /nfs/dbraw/zinc/07/26/69/563072669.db2.gz TZPYWYLKGBZDHJ-UHFFFAOYSA-N 1 2 469.635 5.646 1 30 JKEFLO C(#Cc1cc(-c2n[nH]c3c2Cc2cc(C[N@H+]4CCSC4)ccc2-3)cs1)COc1ccccc1 ZINC000028641573 563072670 /nfs/dbraw/zinc/07/26/70/563072670.db2.gz TZPYWYLKGBZDHJ-UHFFFAOYSA-N 1 2 469.635 5.646 1 30 JKEFLO C(#Cc1cc(-c2[nH]nc3c2Cc2cc(C[N@@H+]4CCSC4)ccc2-3)cs1)COc1ccccc1 ZINC000028641573 563072672 /nfs/dbraw/zinc/07/26/72/563072672.db2.gz TZPYWYLKGBZDHJ-UHFFFAOYSA-N 1 2 469.635 5.646 1 30 JKEFLO C(#Cc1cc(-c2[nH]nc3c2Cc2cc(C[N@H+]4CCSC4)ccc2-3)cs1)COc1ccccc1 ZINC000028641573 563072673 /nfs/dbraw/zinc/07/26/73/563072673.db2.gz TZPYWYLKGBZDHJ-UHFFFAOYSA-N 1 2 469.635 5.646 1 30 JKEFLO N#CC1(c2ccccc2C(F)(F)F)CCC(CNc2[nH+]cccc2NC(=O)CC(F)(F)F)CC1 ZINC000028819020 563080292 /nfs/dbraw/zinc/08/02/92/563080292.db2.gz KWCVJAURCBEMIX-UHFFFAOYSA-N 1 2 484.444 6.055 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2ccc(F)cc2)[NH2+]1 ZINC000038153091 563132428 /nfs/dbraw/zinc/13/24/28/563132428.db2.gz ILVGQHMBPIFPSY-IXCJQBJRSA-N 1 2 478.762 7.907 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2ccc(OC)cc2)[NH2+]1 ZINC000038153105 563132449 /nfs/dbraw/zinc/13/24/49/563132449.db2.gz ZLEFVTWGQFBQOA-PXJZQJOASA-N 1 2 490.798 7.777 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2ccccc2)[NH2+]1 ZINC000038153060 563132498 /nfs/dbraw/zinc/13/24/98/563132498.db2.gz HUVABQXVXBSPIS-IAPPQJPRSA-N 1 2 460.772 7.768 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2ccc(C#N)cc2)[NH2+]1 ZINC000038153118 563132575 /nfs/dbraw/zinc/13/25/75/563132575.db2.gz YHEFEPKLEKOFIQ-PXJZQJOASA-N 1 2 485.782 7.640 1 30 JKEFLO Cn1c[nH+]cc1[C@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3F)c2o1)c1ccc(C#N)cc1 ZINC000040409224 563140484 /nfs/dbraw/zinc/14/04/84/563140484.db2.gz OQOGBHWUNRAOOD-SANMLTNESA-N 1 2 468.444 5.036 1 30 JKEFLO Cn1c[nH+]cc1[C@@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccc(F)cc3)c2o1)c1ccc(C#N)cc1 ZINC000040873432 563151693 /nfs/dbraw/zinc/15/16/93/563151693.db2.gz QLRFEPWQAANFLT-AREMUKBSSA-N 1 2 468.444 5.036 1 30 JKEFLO FC(F)(F)c1ccc2c(c1)N(CC#C[NH+]1CCN(c3ccccc3)CC1)c1ccccc1S2 ZINC000040893394 563153538 /nfs/dbraw/zinc/15/35/38/563153538.db2.gz AROSSQBBCLKBGW-UHFFFAOYSA-N 1 2 465.544 6.091 1 30 JKEFLO Cc1cccc(-c2cc([N+](=O)[O-])cc3cc([C@@](O)(c4c[nH+]cn4C)c4ccc(C#N)cc4)oc32)c1 ZINC000040901433 563154832 /nfs/dbraw/zinc/15/48/32/563154832.db2.gz DLKRWIGCXANSMO-MHZLTWQESA-N 1 2 464.481 5.206 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2cc(F)cc(F)c2)[NH2+]1 ZINC000043481938 563170145 /nfs/dbraw/zinc/17/01/45/563170145.db2.gz ZEXCNPYTILVNOH-IXCJQBJRSA-N 1 2 496.752 8.046 1 30 JKEFLO CCCCCCCCCCCCCC[NH+]1CCN(Cc2ccc(-c3nc(=O)o[nH]3)cc2)CC1 ZINC000043640914 563170889 /nfs/dbraw/zinc/17/08/89/563170889.db2.gz XAMMNGLTSLJWNO-UHFFFAOYSA-N 1 2 456.675 6.261 1 30 JKEFLO CC(=O)c1cccc(Nc2[nH]c3ccc(OCc4cc(Cl)cc(Cl)c4)c(C#N)c3[nH+]2)c1 ZINC000045229958 563181102 /nfs/dbraw/zinc/18/11/02/563181102.db2.gz XWROLXCUCRQNLZ-UHFFFAOYSA-N 1 2 451.313 6.267 1 30 JKEFLO CC(=O)c1cccc(Nc2[nH]c3c(ccc(OCc4cc(Cl)cc(Cl)c4)c3C#N)[nH+]2)c1 ZINC000045229958 563181104 /nfs/dbraw/zinc/18/11/04/563181104.db2.gz XWROLXCUCRQNLZ-UHFFFAOYSA-N 1 2 451.313 6.267 1 30 JKEFLO N#Cc1ccc(N2CC[NH+](Cc3ccc(-c4ccc(-c5nc6ccc(F)cc6[nH]5)s4)cc3)CC2)nc1 ZINC000045303030 563186990 /nfs/dbraw/zinc/18/69/90/563186990.db2.gz CFPGPRLVVMRNCU-UHFFFAOYSA-N 1 2 494.599 5.686 1 30 JKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2cccc(NC(C)=O)c2)[NH2+]1 ZINC000049762247 563203318 /nfs/dbraw/zinc/20/33/18/563203318.db2.gz IPTVEAJTCPWQKV-XTEPFMGCSA-N 1 2 489.770 6.946 1 30 JKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(NC(N)=O)cc2)[NH2+]1 ZINC000049762591 563203369 /nfs/dbraw/zinc/20/33/69/563203369.db2.gz CDAONAZUTBZEMQ-AHWVRZQESA-N 1 2 490.758 6.478 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccccc2)[NH2+]1 ZINC000049766977 563203442 /nfs/dbraw/zinc/20/34/42/563203442.db2.gz HUVABQXVXBSPIS-XCZPVHLTSA-N 1 2 460.772 7.768 1 30 JKEFLO CCCCCCCC[NH+](CCCCCCCC)c1ccc(/C=C/c2ccnc3ccccc23)cc1 ZINC000104690570 569846097 /nfs/dbraw/zinc/84/60/97/569846097.db2.gz HTHXTXKDELZOQL-ZBJSNUHESA-N 1 2 470.745 9.933 1 30 JKEFLO Cn1c[nH+]cc1[C@](O)(C#Cc1ccc(C#N)cc1-c1cc(Cl)cc(Cl)c1)c1ccc(C#N)cc1 ZINC000013488769 562968385 /nfs/dbraw/zinc/96/83/85/562968385.db2.gz PUBWKJYHDRHOJR-MHZLTWQESA-N 1 2 483.358 5.425 1 30 JKEFLO Cn1c[nH+]cc1[C@](O)(C#Cc1ccc(C#N)cc1-c1cccc(OC(F)(F)F)c1)c1ccc(C#N)cc1 ZINC000013488767 562968416 /nfs/dbraw/zinc/96/84/16/562968416.db2.gz AQRLDBGCWSEIIY-MHZLTWQESA-N 1 2 498.464 5.017 1 30 JKEFLO Cn1c[nH+]cc1CN(Cc1ccnc(C#N)c1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013489063 562968466 /nfs/dbraw/zinc/96/84/66/562968466.db2.gz UOFUHTKNEZKVSV-UHFFFAOYSA-N 1 2 454.537 5.585 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1cc(Cl)cc(Cl)c1)c1ccc(C#N)nc1 ZINC000013489589 562968830 /nfs/dbraw/zinc/96/88/30/562968830.db2.gz AGXJJWJDXVZXBF-RUZDIDTESA-N 1 2 474.351 5.838 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)c(-c2ccc3ccccc3c2)n1)c1ccc(C#N)cc1 ZINC000013489597 562968844 /nfs/dbraw/zinc/96/88/44/562968844.db2.gz SCMATKNFQYNVLH-GDLZYMKVSA-N 1 2 455.521 5.685 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1cccc2ccccc21)c1ccc(C#N)nc1 ZINC000013489591 562968889 /nfs/dbraw/zinc/96/88/89/562968889.db2.gz SLDJKNOZEFXLPZ-GDLZYMKVSA-N 1 2 455.521 5.685 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1ccc(-c2ccccc2)cc1)c1ccc(C#N)cc1 ZINC000013554098 562973578 /nfs/dbraw/zinc/97/35/78/562973578.db2.gz MNUNZZHRDOMTJY-YTTGMZPUSA-N 1 2 480.571 6.804 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1C(=O)Nc1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013559227 562974780 /nfs/dbraw/zinc/97/47/80/562974780.db2.gz DZYGQZQTEVKSFD-SANMLTNESA-N 1 2 481.943 5.375 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C)c1ccc(C#N)cc1 ZINC000014955788 563007531 /nfs/dbraw/zinc/00/75/31/563007531.db2.gz PIYOLZSOKZLXNI-GDLZYMKVSA-N 1 2 494.982 5.770 1 30 JKEFLO N#Cc1cnc2c(cc(NCc3c[nH+]c[nH]3)cc2C(F)(F)F)c1Nc1ccc(F)c(Cl)c1 ZINC000014977351 563010536 /nfs/dbraw/zinc/01/05/36/563010536.db2.gz VNDJQGZFTOLUSU-UHFFFAOYSA-N 1 2 460.822 5.997 1 30 JKEFLO N#Cc1cnc2c(cc(NCc3c[nH]c[nH+]3)cc2C(F)(F)F)c1Nc1ccc(F)c(Cl)c1 ZINC000014977351 563010537 /nfs/dbraw/zinc/01/05/37/563010537.db2.gz VNDJQGZFTOLUSU-UHFFFAOYSA-N 1 2 460.822 5.997 1 30 JKEFLO CCCc1[nH+]c[nH]c1CNc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1 ZINC000014977447 563010645 /nfs/dbraw/zinc/01/06/45/563010645.db2.gz NGCNZPVYWSEEJK-UHFFFAOYSA-N 1 2 469.351 6.584 1 30 JKEFLO C=CCOC(=O)C1C(=C)[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@H]1/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000026576821 563030674 /nfs/dbraw/zinc/03/06/74/563030674.db2.gz NBYCGOUEQOTOSO-VFIRIRBLSA-N 1 2 474.513 5.645 1 30 JKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCCc2ccccc2)[C@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026577894 563030931 /nfs/dbraw/zinc/03/09/31/563030931.db2.gz TVWVDSHAFHMKQL-MFOJXTESSA-N 1 2 491.587 6.132 1 30 JKEFLO COc1cc2c(cc1OCC[NH+]1CCOCC1)ncc(C#N)c2Nc1ccc(Oc2ccccc2)cc1 ZINC000026716427 563033681 /nfs/dbraw/zinc/03/36/81/563033681.db2.gz UPMOASVPWGHSCQ-UHFFFAOYSA-N 1 2 496.567 5.362 1 30 JKEFLO CCCCN(Cc1c[nH+]cn1Cc1ccc(C#N)cc1)c1ccc(Sc2ccccc2)cc1 ZINC000026991984 563038816 /nfs/dbraw/zinc/03/88/16/563038816.db2.gz XYLKCEJPBKWBSJ-UHFFFAOYSA-N 1 2 452.627 6.761 1 30 JKEFLO CCCC[C@H]1CN(C(=O)c2cccc3ccccc32)CC[N@@H+]1Cc1cncn1Cc1ccc(C#N)cc1 ZINC000027211762 563042082 /nfs/dbraw/zinc/04/20/82/563042082.db2.gz QVELSCNTBHCXNR-MHZLTWQESA-N 1 2 491.639 5.473 1 30 JKEFLO CCCC[C@H]1CN(C(=O)c2cccc3ccccc32)CC[N@H+]1Cc1cncn1Cc1ccc(C#N)cc1 ZINC000027211762 563042083 /nfs/dbraw/zinc/04/20/83/563042083.db2.gz QVELSCNTBHCXNR-MHZLTWQESA-N 1 2 491.639 5.473 1 30 JKEFLO CCCC[C@H]1CN(C(=O)c2cccc3ccccc32)CCN1Cc1c[nH+]cn1Cc1ccc(C#N)cc1 ZINC000027211762 563042084 /nfs/dbraw/zinc/04/20/84/563042084.db2.gz QVELSCNTBHCXNR-MHZLTWQESA-N 1 2 491.639 5.473 1 30 JKEFLO Cc1ccccc1-c1cc([C@H](OCc2ccc(C(F)(F)F)cc2)c2c[nH+]cn2C)ccc1C#N ZINC000028340300 563060333 /nfs/dbraw/zinc/06/03/33/563060333.db2.gz WXRYIUWEIKKGLH-SANMLTNESA-N 1 2 461.487 6.592 1 30 JKEFLO Cc1ccccc1-c1cc([C@@H](OCc2cc(Cl)cc(Cl)c2)c2c[nH+]cn2C)ccc1C#N ZINC000028348815 563060932 /nfs/dbraw/zinc/06/09/32/563060932.db2.gz GWNXCILUDCXNJW-AREMUKBSSA-N 1 2 462.380 6.880 1 30 JKEFLO COC(=O)c1ccc(CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)c(-c3ccccc3C)c2)cc1 ZINC000028358048 563061526 /nfs/dbraw/zinc/06/15/26/563061526.db2.gz DFDFVGRXQMTZKO-HHHXNRCGSA-N 1 2 451.526 5.360 1 30 JKEFLO Cc1ccccc1-c1cc([C@H](OCc2ccc(Br)cc2)c2c[nH+]cn2C)ccc1C#N ZINC000028358957 563061596 /nfs/dbraw/zinc/06/15/96/563061596.db2.gz CVZSTNANRLRUAO-SANMLTNESA-N 1 2 472.386 6.336 1 30 JKEFLO Cc1ccccc1-c1cc([C@@H](OCc2cnc(Cl)c(Cl)c2)c2c[nH+]cn2C)ccc1C#N ZINC000028359037 563061640 /nfs/dbraw/zinc/06/16/40/563061640.db2.gz JYVFPMKYOGSQMC-XMMPIXPASA-N 1 2 463.368 6.275 1 30 JKEFLO N#Cc1ccc(Cn2c[nH+]cc2COCc2ccc(C#N)cc2-c2ccc(C(F)(F)F)cc2)cc1 ZINC000028362133 563061760 /nfs/dbraw/zinc/06/17/60/563061760.db2.gz PMJFBHPGLDCWEG-UHFFFAOYSA-N 1 2 472.470 6.077 1 30 JKEFLO N#Cc1ccc(Cn2c[nH+]cc2COCc2ccc(C#N)cc2-c2cccc3ccccc32)cc1 ZINC000028391787 563063661 /nfs/dbraw/zinc/06/36/61/563063661.db2.gz LKWFZRZHGQMDEP-UHFFFAOYSA-N 1 2 454.533 6.212 1 30 JKEFLO C=CCn1cc(-c2ccc(Cl)cc2Cl)c([C@H](c2ccc(Cl)cc2Cl)n2cc[nH+]c2)c1 ZINC000028470754 563065316 /nfs/dbraw/zinc/06/53/16/563065316.db2.gz CIBUYESLSNIXEW-QHCPKHFHSA-N 1 2 477.222 7.789 1 30 JKEFLO N#Cc1cnc2cnc(NCC[NH+]3CCOCC3)cc2c1Nc1ccc(Sc2ccccc2)cc1 ZINC000028529567 563068422 /nfs/dbraw/zinc/06/84/22/563068422.db2.gz HIASHEATKNRFJC-UHFFFAOYSA-N 1 2 482.613 5.140 1 30 JKEFLO N#CC1(c2ccccc2Cl)CCC(CNc2[nH+]cccc2NC(=O)CC(F)(F)F)CC1 ZINC000028819011 563080343 /nfs/dbraw/zinc/08/03/43/563080343.db2.gz DBDJSKACRLEALD-UHFFFAOYSA-N 1 2 450.892 5.690 1 30 JKEFLO N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)NC(=O)CN(Cc1ccccc1)Cc1c[nH+]cn1C2 ZINC000029485879 563105589 /nfs/dbraw/zinc/10/55/89/563105589.db2.gz AIFZYTDMYQYJMV-UHFFFAOYSA-N 1 2 499.574 5.703 1 30 JKEFLO CC(C)(C)CC(C)(C)[NH+]=C1Nc2ccc(Cl)cc2N[C@@]12C[C@@H]1CCN3C(=O)CC[C@H](C2)[C@H]13 ZINC000038143047 563131572 /nfs/dbraw/zinc/13/15/72/563131572.db2.gz AGEVTCSBIUHPEZ-JYVOOEOHSA-N 1 2 457.062 5.950 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2c[nH]c3ccccc32)[NH2+]1 ZINC000038153101 563132443 /nfs/dbraw/zinc/13/24/43/563132443.db2.gz IZEVMATZCSQEPN-DGPALRBDSA-N 1 2 499.809 8.249 1 30 JKEFLO Cn1c[nH+]cc1[C@@](O)(c1cc2cc([N+](=O)[O-])cc(-c3cccc(F)c3)c2o1)c1ccc(C#N)cc1 ZINC000040980786 563162512 /nfs/dbraw/zinc/16/25/12/563162512.db2.gz DXEBREDQSQBFRD-AREMUKBSSA-N 1 2 468.444 5.036 1 30 JKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(NC(C)=O)cc2)[NH2+]1 ZINC000043153581 563168030 /nfs/dbraw/zinc/16/80/30/563168030.db2.gz WPQBPMVCQNILHH-XCZPVHLTSA-N 1 2 489.770 6.946 1 30 JKEFLO CCCCCCCCSc1nc(Cc2cn(Cc3ccc(C(=O)NCC4CC4)cc3)c[nH+]2)c[nH]1 ZINC000043260935 563169001 /nfs/dbraw/zinc/16/90/01/563169001.db2.gz MPOMZNLPJFZKFW-UHFFFAOYSA-N 1 2 479.694 5.838 1 30 JKEFLO CCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2cc(OC)c(OC)c(OC)c2)[NH2+]1 ZINC000043587129 563170532 /nfs/dbraw/zinc/17/05/32/563170532.db2.gz UKRDMGONXUPVIC-WXVAWEFUSA-N 1 2 494.742 6.233 1 30 JKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc3c(c2)OCO3)[NH2+]1 ZINC000043574839 563170589 /nfs/dbraw/zinc/17/05/89/563170589.db2.gz RLTXSODESQPNDB-HOFKKMOUSA-N 1 2 476.727 6.716 1 30 JKEFLO N#Cc1ccc(N2CC[NH+](Cc3cccc(-c4cccc(-c5nc6ccc(F)cc6[nH]5)c4)c3)CC2)nc1 ZINC000045317358 563187638 /nfs/dbraw/zinc/18/76/38/563187638.db2.gz XCFVYSPOFNKYSB-UHFFFAOYSA-N 1 2 488.570 5.625 1 30 JKEFLO CCOP(=O)(CC[NH+]1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1)OCC ZINC000049054202 563200347 /nfs/dbraw/zinc/20/03/47/563200347.db2.gz KVBZTUNXFGFDFU-HBKJEHTGSA-N 1 2 451.550 5.427 1 30 JKEFLO COc1cc(Nc2c(C#N)cnc3cc(/C=C/C[NH+]4CCOCC4)c(OC)cc32)c(Cl)cc1Cl ZINC000049113215 563202665 /nfs/dbraw/zinc/20/26/65/563202665.db2.gz HFKHXSNZPQJPPH-ONEGZZNKSA-N 1 2 499.398 5.519 1 30 JKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(N(C)C)cc2)[NH2+]1 ZINC000049762174 563203321 /nfs/dbraw/zinc/20/33/21/563203321.db2.gz MTHZBVVKVDLBMI-XCZPVHLTSA-N 1 2 475.787 7.054 1 30 JKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccccc2NC(C)=O)[NH2+]1 ZINC000049761992 563203341 /nfs/dbraw/zinc/20/33/41/563203341.db2.gz RPXWXSAVHZYTLV-XCZPVHLTSA-N 1 2 489.770 6.946 1 30 JKEFLO CCCCCC/C=C\CCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(NC(C)=O)cc2)[NH2+]1 ZINC000049767075 563203407 /nfs/dbraw/zinc/20/34/07/563203407.db2.gz ZHCILYKWJCZGMZ-OIRKQVGPSA-N 1 2 487.754 6.722 1 30 JKEFLO CCCCCCCCC/C=C\CCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccccc2)[NH2+]1 ZINC000049766859 563203438 /nfs/dbraw/zinc/20/34/38/563203438.db2.gz GSLJLRLJLDUXBY-ATWCRJGSSA-N 1 2 458.756 7.544 1 30 JKEFLO COc1ccc(C(=O)n2cc(/C=C3\C[N@H+](Cc4ccccc4)CCC3=O)c3ccccc32)cc1 ZINC000053057073 563204958 /nfs/dbraw/zinc/20/49/58/563204958.db2.gz OBHSFBJNFZFDSD-JJIBRWJFSA-N 1 2 450.538 5.197 1 30 JKEFLO COc1ccc(C(=O)n2cc(/C=C3\C[N@@H+](Cc4ccccc4)CCC3=O)c3ccccc32)cc1 ZINC000053057073 563204959 /nfs/dbraw/zinc/20/49/59/563204959.db2.gz OBHSFBJNFZFDSD-JJIBRWJFSA-N 1 2 450.538 5.197 1 30 JKEFLO COc1ccc2c(c1)c(/C=C1\C[N@H+](Cc3ccccc3)CCC1=O)cn2C(=O)c1ccccc1 ZINC000013470156 562965307 /nfs/dbraw/zinc/96/53/07/562965307.db2.gz HTVCHSRDDQXBHC-LFVJCYFKSA-N 1 2 450.538 5.197 1 30 JKEFLO COc1ccc2c(c1)c(/C=C1\C[N@@H+](Cc3ccccc3)CCC1=O)cn2C(=O)c1ccccc1 ZINC000013470156 562965308 /nfs/dbraw/zinc/96/53/08/562965308.db2.gz HTVCHSRDDQXBHC-LFVJCYFKSA-N 1 2 450.538 5.197 1 30 JKEFLO O=C(c1ccc([N+](=O)[O-])cc1)n1cc(/C=C2\C[N@H+](Cc3ccccc3)CCC2=O)c2ccccc21 ZINC000013470152 562965333 /nfs/dbraw/zinc/96/53/33/562965333.db2.gz KVCAEQYWDREIQG-XQNSMLJCSA-N 1 2 465.509 5.096 1 30 JKEFLO O=C(c1ccc([N+](=O)[O-])cc1)n1cc(/C=C2\C[N@@H+](Cc3ccccc3)CCC2=O)c2ccccc21 ZINC000013470152 562965335 /nfs/dbraw/zinc/96/53/35/562965335.db2.gz KVCAEQYWDREIQG-XQNSMLJCSA-N 1 2 465.509 5.096 1 30 JKEFLO Cn1c[nH+]cc1[C@](O)(C#Cc1ccc(Cl)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013488759 562968394 /nfs/dbraw/zinc/96/83/94/562968394.db2.gz AYVGITDSDRJQKI-SANMLTNESA-N 1 2 458.348 5.553 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013489569 562968742 /nfs/dbraw/zinc/96/87/42/562968742.db2.gz ZBRVJLSHNVWEKS-SSEXGKCCSA-N 1 2 454.533 6.290 1 30 in-vivo JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013489568 562968750 /nfs/dbraw/zinc/96/87/50/562968750.db2.gz ZBRVJLSHNVWEKS-PMERELPUSA-N 1 2 454.533 6.290 1 30 in-vivo JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)nc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1 ZINC000013489617 562968817 /nfs/dbraw/zinc/96/88/17/562968817.db2.gz PRTIQKLSEBTSEX-RUZDIDTESA-N 1 2 489.457 5.430 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1cc(Cl)cc(Cl)c1)c1ccc(C#N)nc1 ZINC000013489588 562968826 /nfs/dbraw/zinc/96/88/26/562968826.db2.gz AGXJJWJDXVZXBF-VWLOTQADSA-N 1 2 474.351 5.838 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1nc(Cl)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013489606 562968852 /nfs/dbraw/zinc/96/88/52/562968852.db2.gz JVWHVGIRXILXMU-DEOSSOPVSA-N 1 2 474.351 5.838 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)nc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1 ZINC000013489616 562968876 /nfs/dbraw/zinc/96/88/76/562968876.db2.gz PRTIQKLSEBTSEX-VWLOTQADSA-N 1 2 489.457 5.430 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1cccc(OC(F)(F)F)c1)c1ccc(C#N)nc1 ZINC000013489581 562968891 /nfs/dbraw/zinc/96/88/91/562968891.db2.gz ZCOVCZOOFBWXSI-RUZDIDTESA-N 1 2 489.457 5.430 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1 ZINC000013554091 562973568 /nfs/dbraw/zinc/97/35/68/562973568.db2.gz WUBHEKLVWNZHSF-AIFAPLHUSA-N 1 2 475.508 5.548 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1ccc(-c2ccccc2)cc1)c1ccc(C#N)cc1 ZINC000013554099 562973589 /nfs/dbraw/zinc/97/35/89/562973589.db2.gz MNUNZZHRDOMTJY-JGCGQSQUSA-N 1 2 480.571 6.804 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1cccc2ccccc21)c1ccc(C#N)cc1 ZINC000013559163 562974535 /nfs/dbraw/zinc/97/45/35/562974535.db2.gz VHFURXMPOXMFQR-PMERELPUSA-N 1 2 454.533 6.290 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1ccc2c(c1)OC(F)(F)O2)c1ccc(C#N)cc1 ZINC000013559171 562974686 /nfs/dbraw/zinc/97/46/86/562974686.db2.gz INLXREGCVOSWPR-SANMLTNESA-N 1 2 484.462 5.458 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1F ZINC000013559208 562974689 /nfs/dbraw/zinc/97/46/89/562974689.db2.gz AWZZZEMGYQBBLL-AREMUKBSSA-N 1 2 456.908 5.929 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1NCc1cc(F)cc(F)c1)c1ccc(C#N)cc1 ZINC000013559223 562974791 /nfs/dbraw/zinc/97/47/91/562974791.db2.gz JOPIYGRYMLDHNV-MHZLTWQESA-N 1 2 469.495 5.360 1 30 JKEFLO CCCn1c(CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c(-c2cccc(Cl)c2)cc(C#N)c1=O ZINC000013587395 562977113 /nfs/dbraw/zinc/97/71/13/562977113.db2.gz QORHMONMEQMITC-MHZLTWQESA-N 1 2 497.986 5.362 1 30 JKEFLO Cn1c[nH+]c(CNc2cc(Br)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c1 ZINC000014977459 563010667 /nfs/dbraw/zinc/01/06/67/563010667.db2.gz GTXFFNURYUQKEA-UHFFFAOYSA-N 1 2 485.748 5.751 1 30 JKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCc2ccc(C)cc2)[C@@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026577313 563030798 /nfs/dbraw/zinc/03/07/98/563030798.db2.gz ZPKVCNGXWOULFC-COHOHZFKSA-N 1 2 491.587 6.398 1 30 JKEFLO COc1cc(Cl)c(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4[nH]cc[nH+]4)c(OC)cc32)c1 ZINC000028133901 563057526 /nfs/dbraw/zinc/05/75/26/563057526.db2.gz GNYLVFRRAKZVQK-ONEGZZNKSA-N 1 2 466.328 6.068 1 30 JKEFLO Cc1ccccc1-c1cc([C@H](OCc2ccc(OC(F)(F)F)cc2)c2c[nH+]cn2C)ccc1C#N ZINC000028338644 563060205 /nfs/dbraw/zinc/06/02/05/563060205.db2.gz NUYKOWNUSXIDGH-SANMLTNESA-N 1 2 477.486 6.472 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc(Cl)c2Cl)c1 ZINC000028353318 563061264 /nfs/dbraw/zinc/06/12/64/563061264.db2.gz WDRQPZYKUXVXMT-SANMLTNESA-N 1 2 473.363 6.443 1 30 JKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028352965 563061278 /nfs/dbraw/zinc/06/12/78/563061278.db2.gz OVHHNUWVHOKUKE-AREMUKBSSA-N 1 2 472.470 6.155 1 30 JKEFLO COC(=O)c1ccc(CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)c(-c3ccccc3C)c2)cc1 ZINC000028358041 563061510 /nfs/dbraw/zinc/06/15/10/563061510.db2.gz DFDFVGRXQMTZKO-MHZLTWQESA-N 1 2 451.526 5.360 1 30 JKEFLO COC(=O)c1cccc(CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)c(-c3ccccc3C)c2)c1 ZINC000028358493 563061651 /nfs/dbraw/zinc/06/16/51/563061651.db2.gz FWFLHVYHVXAPTN-MHZLTWQESA-N 1 2 451.526 5.360 1 30 JKEFLO N#Cc1cnc2cc(OC(F)(F)F)c(NCc3c[nH+]c[nH]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000028604195 563071562 /nfs/dbraw/zinc/07/15/62/563071562.db2.gz MNDBELVMDYVKLG-UHFFFAOYSA-N 1 2 476.821 5.876 1 30 JKEFLO N#Cc1cnc2cc(OC(F)(F)F)c(NCc3c[nH]c[nH+]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000028604195 563071564 /nfs/dbraw/zinc/07/15/64/563071564.db2.gz MNDBELVMDYVKLG-UHFFFAOYSA-N 1 2 476.821 5.876 1 30 JKEFLO CCCCCCCn1cc[nH+]c1C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000036330881 563126045 /nfs/dbraw/zinc/12/60/45/563126045.db2.gz NQGODKMLWIHJBG-LJAQVGFWSA-N 1 2 479.668 7.086 1 30 JKEFLO CC(C)(C)CC(C)(C)[NH+]=C1Nc2ccc(Cl)cc2N[C@@]12C[C@@H]1CCN3C(=O)CCC[C@H](C2)[C@H]13 ZINC000036383093 563128289 /nfs/dbraw/zinc/12/82/89/563128289.db2.gz QAVIOLUVYIKQBG-MKJWKMLGSA-N 1 2 471.089 6.341 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2cccnc2)[NH2+]1 ZINC000038153062 563132470 /nfs/dbraw/zinc/13/24/70/563132470.db2.gz ZQDLIMCRHJMFDI-XNMGPUDCSA-N 1 2 461.760 7.163 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2ccc(C#N)cc2)[NH2+]1 ZINC000038153116 563132477 /nfs/dbraw/zinc/13/24/77/563132477.db2.gz YHEFEPKLEKOFIQ-XRKRLSELSA-N 1 2 485.782 7.640 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2ccc(OC)cc2)[NH2+]1 ZINC000038153103 563132493 /nfs/dbraw/zinc/13/24/93/563132493.db2.gz ZLEFVTWGQFBQOA-XRKRLSELSA-N 1 2 490.798 7.777 1 30 JKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1cccc(OC(F)(F)F)c1)c1ccc(C#N)cc1 ZINC000040565112 563145473 /nfs/dbraw/zinc/14/54/73/563145473.db2.gz SLCVPQFPKAWZAD-SANMLTNESA-N 1 2 488.469 6.035 1 30 JKEFLO C=CC(=O)[C@@H](CCC[NH+]1CCOCC1)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000040867231 563151279 /nfs/dbraw/zinc/15/12/79/563151279.db2.gz ZUYBWCDJBOILFC-NRFANRHFSA-N 1 2 495.421 5.087 1 30 JKEFLO N#Cc1ccc(NCc2c[nH+]cn2Cc2ccc(-c3ccccc3)cc2N)cc1-c1ccccc1 ZINC000040974305 563161801 /nfs/dbraw/zinc/16/18/01/563161801.db2.gz ZKNBRYFDYUEQNO-UHFFFAOYSA-N 1 2 455.565 6.331 1 30 JKEFLO CCCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2ccccc2)[NH2+]1 ZINC000042923755 563163734 /nfs/dbraw/zinc/16/37/34/563163734.db2.gz IIDJTLHAKDYNQB-XRKRLSELSA-N 1 2 474.799 8.158 1 30 JKEFLO CCCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2ccccc2)[NH2+]1 ZINC000042923759 563163777 /nfs/dbraw/zinc/16/37/77/563163777.db2.gz IIDJTLHAKDYNQB-PXJZQJOASA-N 1 2 474.799 8.158 1 30 JKEFLO CCCCCCCCCCCCCC1=[NH+]/C(=C\c2[nH]c(-c3ccc[nH]3)cc2OCc2ccccc2)C=C1 ZINC000043279054 563169155 /nfs/dbraw/zinc/16/91/55/563169155.db2.gz CSTAEOUKLWLZLR-OLFWJLLRSA-N 1 2 497.727 9.642 1 30 JKEFLO CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2cccc(O)c2)[NH2+]1 ZINC000043470107 563170151 /nfs/dbraw/zinc/17/01/51/563170151.db2.gz HYMJUDVNYRRYOK-XTEPFMGCSA-N 1 2 476.771 7.474 1 30 JKEFLO CCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2cc(OC)c(OC)c(OC)c2)[NH2+]1 ZINC000043587130 563170544 /nfs/dbraw/zinc/17/05/44/563170544.db2.gz UKRDMGONXUPVIC-CUNXSJBXSA-N 1 2 494.742 6.233 1 30 JKEFLO CCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(NC(C)=O)cc2)[NH2+]1 ZINC000043574661 563170554 /nfs/dbraw/zinc/17/05/54/563170554.db2.gz QAFXUZCLUJDRBE-BDYUSTAISA-N 1 2 475.743 6.556 1 30 JKEFLO CCCCCCCOC(=O)CCCCCCCO[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000044156881 563171793 /nfs/dbraw/zinc/17/17/93/563171793.db2.gz CMYQYGNVRMQNQV-VWLOTQADSA-N 1 2 497.507 7.802 1 30 JKEFLO CCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(NC(C)=O)cc2)[NH2+]1 ZINC000044157101 563171862 /nfs/dbraw/zinc/17/18/62/563171862.db2.gz OFDKSCAZUXKBPX-AHWVRZQESA-N 1 2 461.716 6.166 1 30 JKEFLO O=[N+]([O-])c1ccc(NC(Nc2ccccc2Br)=[NH+][C@@H]2CCCc3ccccc32)c(O)c1 ZINC000045192731 563176426 /nfs/dbraw/zinc/17/64/26/563176426.db2.gz QHYMPKFDPISNNE-LJQANCHMSA-N 1 2 481.350 5.830 1 30 JKEFLO COc1cc(C[NH+]=C(Nc2ccc(-c3ccccc3)cc2)Nc2ccc(C#N)cc2O)cc(OC)c1 ZINC000045193650 563176781 /nfs/dbraw/zinc/17/67/81/563176781.db2.gz PFKXTYHMLFSAFT-UHFFFAOYSA-N 1 2 478.552 6.028 1 30 JKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(N(C)C)cc2)[NH2+]1 ZINC000049762172 563203325 /nfs/dbraw/zinc/20/33/25/563203325.db2.gz MTHZBVVKVDLBMI-XTEPFMGCSA-N 1 2 475.787 7.054 1 30 JKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2cccc(NC(C)=O)c2)[NH2+]1 ZINC000049762249 563203381 /nfs/dbraw/zinc/20/33/81/563203381.db2.gz IPTVEAJTCPWQKV-XCZPVHLTSA-N 1 2 489.770 6.946 1 30 JKEFLO O=C(Nc1cccc(C(F)(F)F)c1)O/N=C(/[C@@H](Cn1cc[nH+]c1)C1CCCCC1)C1CCCCC1 ZINC000058468541 563206549 /nfs/dbraw/zinc/20/65/49/563206549.db2.gz RWULXYMVZBULMY-BWQVZEOBSA-N 1 2 490.570 7.283 1 30 JKEFLO CCCCCCCCC[NH+](CCCCCCCCC)c1ccc(/C=C/c2ccnc3ccccc23)cc1 ZINC000072142237 569699729 /nfs/dbraw/zinc/69/97/29/569699729.db2.gz MQWFJHARXRSBOJ-DARPEHSRSA-N 1 2 498.799 10.713 1 30 JKEFLO