smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/C=N/n2cnc3c4cc(Br)ccc4nc-3c2O)cc1C[NH+]1CCOCC1 ZINC000008829129 562955024 /nfs/dbraw/zinc/95/50/24/562955024.db2.gz OUTQVWPKCYYSKO-RPPGKUMJSA-N 1 2 496.365 3.727 1 30 JHEFLO COc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](Cc3ccc(-c4cccs4)cc3)CC2)cc1 ZINC000013521110 562970897 /nfs/dbraw/zinc/97/08/97/562970897.db2.gz RHTOEITZKIINCY-UHFFFAOYSA-N 1 2 486.615 3.738 1 30 JHEFLO O=C(NO)C1(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)CC[NH+](Cc2ccccc2)CC1 ZINC000013521077 562970821 /nfs/dbraw/zinc/97/08/21/562970821.db2.gz ATFPFLNWBZIBTJ-UHFFFAOYSA-N 1 2 480.586 3.580 1 30 JHEFLO CCOC(=O)N=C(NCCCc1c[nH]c[nH+]1)NCC[C@H](c1ccc(F)cc1)c1ccccn1 ZINC000013886944 563004249 /nfs/dbraw/zinc/00/42/49/563004249.db2.gz FCHLOVOYNAFDOV-OAQYLSRUSA-N 1 2 452.534 3.790 1 30 JHEFLO CCOC(=O)N=C(NCCCc1c[nH+]c[nH]1)NCC[C@H](c1ccc(F)cc1)c1ccccn1 ZINC000013886944 563004251 /nfs/dbraw/zinc/00/42/51/563004251.db2.gz FCHLOVOYNAFDOV-OAQYLSRUSA-N 1 2 452.534 3.790 1 30 JHEFLO N#Cc1cnc2c(C[C@H](O)CO)cc(NCc3c[nH+]c[nH]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977375 563010554 /nfs/dbraw/zinc/01/05/54/563010554.db2.gz DOXNJPSGPQLUJS-SFHVURJKSA-N 1 2 466.904 3.873 1 30 JHEFLO N#Cc1cnc2c(C[C@H](O)CO)cc(NCc3c[nH]c[nH+]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977375 563010555 /nfs/dbraw/zinc/01/05/55/563010555.db2.gz DOXNJPSGPQLUJS-SFHVURJKSA-N 1 2 466.904 3.873 1 30 JHEFLO COC(=O)[C@H](CCSC)NC(=O)c1cccc(CN(Cc2c[nH+]c[nH]2)Cc2ccc(C#N)cc2)c1 ZINC000026150799 563022419 /nfs/dbraw/zinc/02/24/19/563022419.db2.gz SDZUWBOWYZBNSD-DEOSSOPVSA-N 1 2 491.617 3.508 1 30 JHEFLO CCOc1ccccc1COC(=O)N1CCN(Cc2c[nH+]cn2Cc2ccc(C#N)cc2)CC1 ZINC000026166674 563023034 /nfs/dbraw/zinc/02/30/34/563023034.db2.gz QOTXVDPQOVHXPX-UHFFFAOYSA-N 1 2 459.550 3.656 1 30 JHEFLO N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@@H](NC(=O)Cc3c[nH+]cn3C2)C1=O ZINC000013473916 562966523 /nfs/dbraw/zinc/96/65/23/562966523.db2.gz RBZQXEMPWMGPEK-HSZRJFAPSA-N 1 2 463.497 3.526 1 30 JHEFLO Cn1c[nH+]cc1[C@@](O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)n2C ZINC000014955712 563007535 /nfs/dbraw/zinc/00/75/35/563007535.db2.gz POSJESMMMMOKRK-HHHXNRCGSA-N 1 2 483.959 3.931 1 30 JHEFLO [NH3+]CCCOc1c(Cl)cc(Cl)cc1C/C(=N/O)C(=O)NCCc1c[nH]c2ccccc12 ZINC000028569642 563070461 /nfs/dbraw/zinc/07/04/61/563070461.db2.gz IZZWUBSUDLDXDV-RRAHZORUSA-N 1 2 463.365 3.934 1 30 JHEFLO Cn1c[nH+]cc1CN1C[C@@H](N(Cc2ccccc2F)C(=O)c2cnns2)Cc2cc(C#N)ccc21 ZINC000028815969 563079428 /nfs/dbraw/zinc/07/94/28/563079428.db2.gz PSWQYKLOAOVQEI-FQEVSTJZSA-N 1 2 487.564 3.556 1 30 JHEFLO C[C@H]1NC(=O)Cc2c[nH+]cn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)NC1=O ZINC000029487396 563105682 /nfs/dbraw/zinc/10/56/82/563105682.db2.gz RZBRPHGLFWWUEG-MRXNPFEDSA-N 1 2 451.486 3.748 1 30 JHEFLO C=CCN(C)c1nc(Nc2cc(NC(=O)c3ccnc(N4CCOCC4)c3)ccc2C)cc[nH+]1 ZINC000028366310 563062047 /nfs/dbraw/zinc/06/20/47/563062047.db2.gz YGWCRRQSSZYPEK-UHFFFAOYSA-N 1 2 459.554 3.635 1 30 JHEFLO CCCS(=O)(=O)N(Cc1ccccc1F)[C@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1 ZINC000028815813 563079339 /nfs/dbraw/zinc/07/93/39/563079339.db2.gz GXLQLCUVOKRJRE-QFIPXVFZSA-N 1 2 481.597 3.604 1 30 JHEFLO Cn1c[nH+]cc1[C@](O)(C#Cc1ccc(C#N)cc1-c1ccc2c(c1)OCO2)c1ccc(C#N)cc1 ZINC000013488763 562968388 /nfs/dbraw/zinc/96/83/88/562968388.db2.gz RXGGZGACWDLIGX-NDEPHWFRSA-N 1 2 458.477 3.847 1 30 JHEFLO Cn1c[nH+]cc1[C@@H](OCc1c(-c2ccc3c(c2)OCO3)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587387 562977132 /nfs/dbraw/zinc/97/71/32/562977132.db2.gz CRPNIZNJBGVBMQ-SANMLTNESA-N 1 2 479.496 3.564 1 30 JHEFLO CC(C)(O)C#Cc1ccc(C(=O)NCC[N@H+]2Cc3ccccc3O[C@H](c3ccccc3F)C2)o1 ZINC000020406392 563016125 /nfs/dbraw/zinc/01/61/25/563016125.db2.gz ZMSNAWGRFVDJTQ-VWLOTQADSA-N 1 2 462.521 3.907 1 30 JHEFLO CC(C)(O)C#Cc1ccc(C(=O)NCC[N@@H+]2Cc3ccccc3O[C@H](c3ccccc3F)C2)o1 ZINC000020406392 563016126 /nfs/dbraw/zinc/01/61/26/563016126.db2.gz ZMSNAWGRFVDJTQ-VWLOTQADSA-N 1 2 462.521 3.907 1 30 JHEFLO Cc1c(-c2csc(NC(=[NH2+])NCc3ccccc3)n2)ccn1S(=O)(=O)c1ccccc1 ZINC000027634526 563047733 /nfs/dbraw/zinc/04/77/33/563047733.db2.gz XJGQYLALFOTTCZ-UHFFFAOYSA-N 1 2 451.577 3.893 1 30 JHEFLO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000102482157 130135549 /nfs/dbraw/zinc/13/55/49/130135549.db2.gz PYBVDEXVMMROFT-BTWJPXAMSA-N 1 2 461.493 3.858 3 30 JHEFLO C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000102482157 130135553 /nfs/dbraw/zinc/13/55/53/130135553.db2.gz PYBVDEXVMMROFT-BTWJPXAMSA-N 1 2 461.493 3.858 3 30 JHEFLO N#Cc1ccc2cc1Oc1ccc(CC3CC3)c(c1)CN1CCN(Cc3c[nH+]cn3C2)CC1=O ZINC000013589248 562977944 /nfs/dbraw/zinc/97/79/44/562977944.db2.gz MFPPMKRAKTUYMX-UHFFFAOYSA-N 1 2 453.546 3.706 1 30 JHEFLO CC[C@@]12Cc3cc(OCC(=O)OCC[NH+]4CCOCC4)c(Cl)c(Cl)c3C1=CC(=O)CC2 ZINC000027899095 563053191 /nfs/dbraw/zinc/05/31/91/563053191.db2.gz ZRPUZMVIFUZYLL-HSZRJFAPSA-N 1 2 468.377 3.946 1 30 JHEFLO Fc1ccc([C@H](Cn2cc[nH+]c2)O/N=C/c2ccc(OCCN3CCOCC3)cc2)c(F)c1 ZINC000027550903 563045997 /nfs/dbraw/zinc/04/59/97/563045997.db2.gz IXOVYPJKUHPPAF-BATDETSNSA-N 1 2 456.493 3.664 1 30 JHEFLO CCO[P@](=O)(c1ccc(Oc2cc[nH+]cc2)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO ZINC000028012883 563054926 /nfs/dbraw/zinc/05/49/26/563054926.db2.gz IBUXWZOBVVWCHD-APYJYERMSA-N 1 2 453.435 3.661 1 30 JHEFLO CCCS(=O)(=O)N(Cc1ccccc1F)[C@@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1 ZINC000028815815 563079346 /nfs/dbraw/zinc/07/93/46/563079346.db2.gz GXLQLCUVOKRJRE-JOCHJYFZSA-N 1 2 481.597 3.604 1 30 JHEFLO COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCC[NH+]1CCOCC1 ZINC000049113056 563202631 /nfs/dbraw/zinc/20/26/31/563202631.db2.gz FWAOTUPZXQMHPH-IWIPYMOSSA-N 1 2 464.518 3.708 1 30 JHEFLO Cn1c[nH+]cc1[C@@](O)(C#Cc1ccc(C#N)cc1-c1ccc2c(c1)OCO2)c1ccc(C#N)cc1 ZINC000013488762 562968412 /nfs/dbraw/zinc/96/84/12/562968412.db2.gz RXGGZGACWDLIGX-MUUNZHRXSA-N 1 2 458.477 3.847 1 30 JHEFLO CC/[NH+]=C/C1=Cc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC)OCO3 ZINC000028228533 563058199 /nfs/dbraw/zinc/05/81/99/563058199.db2.gz TUWCWNZVKVOXLG-NTQNSXHESA-N 1 2 453.491 3.850 1 30 JHEFLO Cn1c[nH+]cc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1 ZINC000035049825 563118515 /nfs/dbraw/zinc/11/85/15/563118515.db2.gz HAVQUHAYFMIFJN-UHFFFAOYSA-N 1 2 486.601 3.584 1 30 JHEFLO COc1cc2[nH+]cn(-c3cc(OCc4ccc(S(C)(=O)=O)cc4)c(C#N)s3)c2cc1OC ZINC000040576752 563146501 /nfs/dbraw/zinc/14/65/01/563146501.db2.gz PZPCKANQRXHUSX-UHFFFAOYSA-N 1 2 469.544 3.958 1 30 JHEFLO Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=[NH+]/NCC(F)(F)F ZINC000040976829 563162277 /nfs/dbraw/zinc/16/22/77/563162277.db2.gz KVQIKILPEUOSQA-GESPGMLMSA-N 1 2 458.423 3.825 1 30 JHEFLO C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2cc(N)[nH+]cc2CC=O)Cc2cc3ccc(=O)oc3cc2O1 ZINC000085594675 291505249 /nfs/dbraw/zinc/50/52/49/291505249.db2.gz DWHHKRJFFJHFGD-YEXZFNAKSA-N 1 2 476.529 3.716 1 30 biogenic,in-vitro JHEFLO CCOC(=O)N=C(NCCCc1c[nH]c[nH+]1)NCC[C@@H](c1ccc(F)cc1)c1ccccn1 ZINC000004769764 562933710 /nfs/dbraw/zinc/93/37/10/562933710.db2.gz FCHLOVOYNAFDOV-NRFANRHFSA-N 1 2 452.534 3.790 1 30 JHEFLO CCOC(=O)N=C(NCCCc1c[nH+]c[nH]1)NCC[C@@H](c1ccc(F)cc1)c1ccccn1 ZINC000004769764 562933711 /nfs/dbraw/zinc/93/37/11/562933711.db2.gz FCHLOVOYNAFDOV-NRFANRHFSA-N 1 2 452.534 3.790 1 30 JHEFLO CC[C@]12Cc3cc(OCC(=O)OCC[NH+]4CCOCC4)c(Cl)c(Cl)c3C1=CC(=O)CC2 ZINC000027899091 563053168 /nfs/dbraw/zinc/05/31/68/563053168.db2.gz ZRPUZMVIFUZYLL-QHCPKHFHSA-N 1 2 468.377 3.946 1 30 JHEFLO Cn1c[nH+]cc1[C@@H](NC(=O)c1cn(C)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000028389203 563063381 /nfs/dbraw/zinc/06/33/81/563063381.db2.gz MYQZBFYAZBUAIF-DEOSSOPVSA-N 1 2 457.921 3.830 1 30 JHEFLO O=C1c2[nH]cc3c2C(=[NH+]CC3)C=C1NCCc1cc(Br)c(O)c(Br)c1 ZINC000028895442 563085714 /nfs/dbraw/zinc/08/57/14/563085714.db2.gz DUWMVFWSIRWSBW-UHFFFAOYSA-N 1 2 465.145 3.503 1 30 JHEFLO COc1cccc(-c2cc(C#N)c(=O)n(C)c2CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c1 ZINC000013587380 562977084 /nfs/dbraw/zinc/97/70/84/562977084.db2.gz RCFIBNPHKRATBK-AREMUKBSSA-N 1 2 465.513 3.844 1 30 JHEFLO N#C[C@@H](c1cccnc1)N1CC[NH+](CCNC(=O)CC(c2ccccc2)c2ccccc2)CC1 ZINC000022935701 563018914 /nfs/dbraw/zinc/01/89/14/563018914.db2.gz VLRSTELNBYPPIF-MHZLTWQESA-N 1 2 453.590 3.602 1 30 JHEFLO NC(=O)N(O)CCC#Cc1ccc(C[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)o1 ZINC000026381812 563026755 /nfs/dbraw/zinc/02/67/55/563026755.db2.gz CJHFYNOETGOKCU-UHFFFAOYSA-N 1 2 494.542 3.977 1 30 JHEFLO C[C@@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)[NH+]1CCN(c2cccc3c2OCCO3)CC1 ZINC000052626956 563204856 /nfs/dbraw/zinc/20/48/56/563204856.db2.gz NRPQELCNMADTOZ-NRFANRHFSA-N 1 2 483.572 3.582 1 30 JHEFLO Cn1c[nH+]cc1[C@](O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C ZINC000014955641 563007404 /nfs/dbraw/zinc/00/74/04/563007404.db2.gz LEDPJHJPZLJOPR-SANMLTNESA-N 1 2 469.932 3.872 1 30 JHEFLO Fc1ccc([C@@H](Cn2cc[nH+]c2)O/N=C/c2ccc(OCCN3CCOCC3)cc2)c(F)c1 ZINC000027550899 563046007 /nfs/dbraw/zinc/04/60/07/563046007.db2.gz IXOVYPJKUHPPAF-SWOYFSSUSA-N 1 2 456.493 3.664 1 30 JHEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCCC[N@H+]3C)cc2)c2ccccc2n1 ZINC000028380102 563062886 /nfs/dbraw/zinc/06/28/86/563062886.db2.gz OOVNTYFKKPGWIY-SANMLTNESA-N 1 2 497.617 3.646 1 30 JHEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCCC[N@@H+]3C)cc2)c2ccccc2n1 ZINC000028380102 563062887 /nfs/dbraw/zinc/06/28/87/563062887.db2.gz OOVNTYFKKPGWIY-SANMLTNESA-N 1 2 497.617 3.646 1 30 JHEFLO Cc1c[nH]c2nc[nH+]c(N3CCN(C(=NC#N)Nc4cccc(Br)c4)[C@@H](C(C)C)C3)c12 ZINC000045259760 563183128 /nfs/dbraw/zinc/18/31/28/563183128.db2.gz QXOXJENITDQYCG-GOSISDBHSA-N 1 2 481.402 3.934 1 30 JHEFLO Cn1c[nH+]cc1[C@@](O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C ZINC000014955638 563007354 /nfs/dbraw/zinc/00/73/54/563007354.db2.gz LEDPJHJPZLJOPR-AREMUKBSSA-N 1 2 469.932 3.872 1 30 JHEFLO N#Cc1cnc2c(C[C@@H](O)CO)cc(NCc3c[nH+]c[nH]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977378 563010561 /nfs/dbraw/zinc/01/05/61/563010561.db2.gz DOXNJPSGPQLUJS-GOSISDBHSA-N 1 2 466.904 3.873 1 30 JHEFLO N#Cc1cnc2c(C[C@@H](O)CO)cc(NCc3c[nH]c[nH+]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977378 563010562 /nfs/dbraw/zinc/01/05/62/563010562.db2.gz DOXNJPSGPQLUJS-GOSISDBHSA-N 1 2 466.904 3.873 1 30 JHEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCCC[N@H+]3C)cc2)c2ccccc2n1 ZINC000028380094 563062939 /nfs/dbraw/zinc/06/29/39/563062939.db2.gz OOVNTYFKKPGWIY-AREMUKBSSA-N 1 2 497.617 3.646 1 30 JHEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCCC[N@@H+]3C)cc2)c2ccccc2n1 ZINC000028380094 563062940 /nfs/dbraw/zinc/06/29/40/563062940.db2.gz OOVNTYFKKPGWIY-AREMUKBSSA-N 1 2 497.617 3.646 1 30 JHEFLO CCN=C1NC(=Cc2ccc(-n3c[nH+]c(C)c3)c(OC)c2)C(=O)N1[C@H](CCO)c1ccc(F)cc1 ZINC000058591687 563208176 /nfs/dbraw/zinc/20/81/76/563208176.db2.gz FRAVILAPAIZGCB-WCCCRJGXSA-N 1 2 477.540 3.601 1 30 JHEFLO Cn1c[nH+]cc1[C@](O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)n2C ZINC000014955716 563007481 /nfs/dbraw/zinc/00/74/81/563007481.db2.gz POSJESMMMMOKRK-MHZLTWQESA-N 1 2 483.959 3.931 1 30 JHEFLO N#Cc1ccc(Cn2c[nH+]cc2CN2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000027983569 563053644 /nfs/dbraw/zinc/05/36/44/563053644.db2.gz VQNYIQPZXRNJMG-UHFFFAOYSA-N 1 2 458.610 3.599 1 30 JHEFLO CC(C)c1[nH+]c2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)cc1 ZINC000029038045 563090585 /nfs/dbraw/zinc/09/05/85/563090585.db2.gz JFELXNYVJCRVPT-ZVUIFXONSA-N 1 2 476.577 3.771 1 30 JHEFLO C[C@@H]1CN(c2cc(NS(=O)(=O)c3ccc(-c4ccccn4)s3)ccc2C#N)C[C@H](C)[NH2+]1 ZINC000029124779 563094500 /nfs/dbraw/zinc/09/45/00/563094500.db2.gz MXMMTASZAKUZIC-IYBDPMFKSA-N 1 2 453.593 3.669 1 30 JHEFLO NC(=[NH2+])Nc1nc(-c2cccc(NC(=O)NCc3ccc(OC(F)(F)F)cc3)c2)cs1 ZINC000045201946 563178485 /nfs/dbraw/zinc/17/84/85/563178485.db2.gz HBSVZCWMWOMQBH-UHFFFAOYSA-N 1 2 450.446 3.935 1 30 JHEFLO O=C(C#CCC[NH+]1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 ZINC000013682414 562984156 /nfs/dbraw/zinc/98/41/56/562984156.db2.gz OETCDAITXCDXIB-UHFFFAOYSA-N 1 2 453.905 3.830 1 30 JHEFLO COC(C)(C)OCC[NH+]1CCN(CCN2C3=C(C=C(C(C)=O)C3)Sc3ccccc32)CC1 ZINC000019365711 563014984 /nfs/dbraw/zinc/01/49/84/563014984.db2.gz OMQJELZGTFDCOI-UHFFFAOYSA-N 1 2 457.640 3.746 1 30 JHEFLO CCC(CC)Oc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000026472376 563028027 /nfs/dbraw/zinc/02/80/27/563028027.db2.gz KHORRYDPPCADSY-UHFFFAOYSA-N 1 2 460.596 3.568 1 30 JHEFLO COc1ccc(CCC(=O)N[C@@H]([NH+]=C(NC#N)Nc2ccccc2C)C(C)(C)C)cc1OC ZINC000040951448 563159649 /nfs/dbraw/zinc/15/96/49/563159649.db2.gz UGVSXWSECRGGLH-QHCPKHFHSA-N 1 2 451.571 3.972 1 30 JHEFLO Cn1c[nH+]cc1CN1C[C@H](N(CC(=O)OC(C)(C)C)C(=O)c2ccccc2)Cc2cc(C#N)ccc21 ZINC000028815940 563079488 /nfs/dbraw/zinc/07/94/88/563079488.db2.gz AINWPZDLPQCJPR-HSZRJFAPSA-N 1 2 485.588 3.707 1 30 JHEFLO Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3cc[nH+]c3)O2)cc1 ZINC000040764019 563148031 /nfs/dbraw/zinc/14/80/31/563148031.db2.gz WMPFDNQTDKVIHW-GGAORHGYSA-N 1 2 476.982 3.995 1 30 JHEFLO CC(C)C(=O)ONC1=NC(C)(C)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(=[NH2+])N1 ZINC000045188385 563174771 /nfs/dbraw/zinc/17/47/71/563174771.db2.gz MJKAYDHBPIMFOZ-UHFFFAOYSA-N 1 2 480.780 3.774 1 30 JHEFLO CC(C)C(=O)ONC1=[NH+]C(C)(C)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(=N)N1 ZINC000045188385 563174773 /nfs/dbraw/zinc/17/47/73/563174773.db2.gz MJKAYDHBPIMFOZ-UHFFFAOYSA-N 1 2 480.780 3.774 1 30 JHEFLO N#Cc1c(-c2cccc(C(=O)NCC[NH3+])c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1 ZINC000049803167 563204116 /nfs/dbraw/zinc/20/41/16/563204116.db2.gz PUDFGMVGMMFFOK-UHFFFAOYSA-N 1 2 485.475 3.666 1 30 JHEFLO N#Cc1ccc2cc1Oc1ccc(Br)c(c1)CN1CC[C@@H]([NH2+]Cc3cncn3C2)C1=O ZINC000013473912 562966457 /nfs/dbraw/zinc/96/64/57/562966457.db2.gz OUQYWOOMZNKZCC-OAQYLSRUSA-N 1 2 478.350 3.562 1 30 JHEFLO N#Cc1ncc2nc1OCCCCCOc1cc(OCCn3cc[nH+]c3)c(Cl)cc1NC(=O)N2 ZINC000014958238 563008056 /nfs/dbraw/zinc/00/80/56/563008056.db2.gz FFGJRPOOQCIZLU-UHFFFAOYSA-N 1 2 483.916 3.863 1 30 JHEFLO Cn1c[nH+]cc1CN1C[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028339734 563060317 /nfs/dbraw/zinc/06/03/17/563060317.db2.gz NEOIEGUWAIIVDV-XMMPIXPASA-N 1 2 498.612 3.509 1 30 JHEFLO Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3cc[nH+]c3)O2)cc1 ZINC000036455113 563130245 /nfs/dbraw/zinc/13/02/45/563130245.db2.gz WMPFDNQTDKVIHW-GMAHTHKFSA-N 1 2 476.982 3.995 1 30 JHEFLO COc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](Cc3ccc(-c4ccccc4)cc3)CC2)cc1 ZINC000013520975 562970836 /nfs/dbraw/zinc/97/08/36/562970836.db2.gz UTDYWIPXAVCYCE-UHFFFAOYSA-N 1 2 480.586 3.676 1 30 JHEFLO CCOc1cccc(-n2c3cc([C@@](O)(c4c[nH+]cn4C)c4ccc(C#N)cc4)ccc3n(C)c2=O)c1 ZINC000014955668 563007437 /nfs/dbraw/zinc/00/74/37/563007437.db2.gz RJENTGJJWOWPMM-MUUNZHRXSA-N 1 2 479.540 3.617 1 30 JHEFLO CC1(C)CN=C(NN=Cc2c3ccccc3c(C=NNC3=[NH+]CC(C)(C)CN3)c3ccccc23)NC1 ZINC000027564597 563047124 /nfs/dbraw/zinc/04/71/24/563047124.db2.gz OQUWCVRFAJBMMT-AWNSZPOUSA-N 1 2 482.636 3.811 1 30 JHEFLO CC/[NH+]=C/C1=Cc2c(cc3c(c2OC)OCO3)[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC ZINC000028229314 563058289 /nfs/dbraw/zinc/05/82/89/563058289.db2.gz CILQJYLLIPPDMX-JGBVCZMYSA-N 1 2 483.517 3.859 1 30 JHEFLO O=C1/C(=N\NC(=S)Nc2ccc(Cl)cc2)c2cc([N+](=O)[O-])ccc2N1C[NH+]1CCCCC1 ZINC000028651573 563073967 /nfs/dbraw/zinc/07/39/67/563073967.db2.gz AIMRHADNSSCYSL-CLCOLTQESA-N 1 2 472.958 3.729 1 30 JHEFLO Cn1c[nH+]cc1[C@H](OCc1c(-c2cccc(F)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587362 562977075 /nfs/dbraw/zinc/97/70/75/562977075.db2.gz IFMBONPPUMOMTJ-RUZDIDTESA-N 1 2 453.477 3.974 1 30 JHEFLO Cn1c[nH+]cc1[C@@H](OCc1c(-c2cccc(F)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587361 562977125 /nfs/dbraw/zinc/97/71/25/562977125.db2.gz IFMBONPPUMOMTJ-VWLOTQADSA-N 1 2 453.477 3.974 1 30 JHEFLO N#Cc1ccc2cc1Oc1ccc(Br)c(c1)CN1CCN(Cc3c[nH+]cn3C2)CC1=O ZINC000013589239 562977967 /nfs/dbraw/zinc/97/79/67/562977967.db2.gz DRDJJFGPXROAMP-UHFFFAOYSA-N 1 2 478.350 3.516 1 30 JHEFLO Cc1cc(-c2csc(NC(=[NH2+])NCc3ccccc3)n2)cn1S(=O)(=O)c1ccccc1 ZINC000027628604 563047541 /nfs/dbraw/zinc/04/75/41/563047541.db2.gz HXWAWHIKPSIIDO-UHFFFAOYSA-N 1 2 451.577 3.893 1 30 JHEFLO Cn1c[nH+]cc1CN1C[C@H](N(Cc2ccccc2)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21 ZINC000028349539 563061007 /nfs/dbraw/zinc/06/10/07/563061007.db2.gz FUQQEQIALYIXCF-XMMPIXPASA-N 1 2 498.612 3.509 1 30 JHEFLO Cn1c[nH+]cc1CN1C[C@@H](N(CC(=O)OC(C)(C)C)C(=O)c2ccccc2)Cc2cc(C#N)ccc21 ZINC000028815938 563079486 /nfs/dbraw/zinc/07/94/86/563079486.db2.gz AINWPZDLPQCJPR-QHCPKHFHSA-N 1 2 485.588 3.707 1 30 JHEFLO Cc1cc(N2CCC(NS(=O)(=O)c3cccc4cccnc43)CC2)nc(Nc2cccc(C#N)c2)[nH+]1 ZINC000045320171 563188001 /nfs/dbraw/zinc/18/80/01/563188001.db2.gz NHXKIZZQAMNXIS-UHFFFAOYSA-N 1 2 499.600 3.896 1 30 JHEFLO COc1ccc(CC(=O)N[C@H]([NH+]=C(NC#N)Nc2cc(C)ccc2C)C(C)(C)C)cc1OC ZINC000045498631 563196305 /nfs/dbraw/zinc/19/63/05/563196305.db2.gz URSAYMJMYVDCBC-HSZRJFAPSA-N 1 2 451.571 3.890 1 30 JHEFLO N#Cc1cnc2c(OC[C@@H](O)CO)cc(NCc3c[nH+]c[nH]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977384 563010526 /nfs/dbraw/zinc/01/05/26/563010526.db2.gz HUANMHJBGDCOPW-KRWDZBQOSA-N 1 2 482.903 3.710 1 30 JHEFLO N#Cc1cnc2c(OC[C@@H](O)CO)cc(NCc3c[nH]c[nH+]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977384 563010528 /nfs/dbraw/zinc/01/05/28/563010528.db2.gz HUANMHJBGDCOPW-KRWDZBQOSA-N 1 2 482.903 3.710 1 30 JHEFLO C=C1COc2c3c(ccc2OC1(C)C)[C@]1(C[C@@]24C[N@H+]5CCCC[C@]5(C[C@@H]2C1(C)C)C(=O)N4C)C(=O)N3 ZINC000040479684 563144527 /nfs/dbraw/zinc/14/45/27/563144527.db2.gz ODOQSPBTMMYASP-BVSLEUEHSA-N 1 2 491.632 3.868 1 30 JHEFLO C=C1COc2c3c(ccc2OC1(C)C)[C@]1(C[C@@]24C[N@@H+]5CCCC[C@]5(C[C@@H]2C1(C)C)C(=O)N4C)C(=O)N3 ZINC000040479684 563144528 /nfs/dbraw/zinc/14/45/28/563144528.db2.gz ODOQSPBTMMYASP-BVSLEUEHSA-N 1 2 491.632 3.868 1 30 JHEFLO Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3cc[nH+]c3)O2)cc1 ZINC000040764097 563148114 /nfs/dbraw/zinc/14/81/14/563148114.db2.gz WMPFDNQTDKVIHW-FYYLOGMGSA-N 1 2 476.982 3.995 1 30 JHEFLO COC[C@@H]1CCCN1/[NH+]=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1 ZINC000040847868 563149450 /nfs/dbraw/zinc/14/94/50/563149450.db2.gz ITVLSWHERKANSP-KANZSPMSSA-N 1 2 474.544 3.784 1 30 JHEFLO N#Cc1c(-c2cccc(NC(=O)C[NH3+])c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1 ZINC000053314241 563205852 /nfs/dbraw/zinc/20/58/52/563205852.db2.gz QJBMUFWUQHPPBB-UHFFFAOYSA-N 1 2 471.448 3.874 1 30 JHEFLO COc1cc(C=C2NC(=NCCCO)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1c[nH+]c(C)c1 ZINC000058590721 563208096 /nfs/dbraw/zinc/20/80/96/563208096.db2.gz CZZMYPJKNXXKMQ-FPJJECCMSA-N 1 2 477.540 3.601 1 30 JHEFLO NC(=[NH2+])Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(I)c2O)cn1 ZINC000026161904 563022903 /nfs/dbraw/zinc/02/29/03/563022903.db2.gz RCGIEIQNALTNJQ-UHFFFAOYSA-N 1 2 497.296 3.855 1 30 JHEFLO CC/[NH+]=C/C1=Cc2c(cc3c(c2OC)OCO3)[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC ZINC000028229311 563058175 /nfs/dbraw/zinc/05/81/75/563058175.db2.gz CILQJYLLIPPDMX-QOSGZSJRSA-N 1 2 483.517 3.859 1 30 JHEFLO Cn1c[nH+]cc1CN1C[C@H](N(Cc2ccccc2F)C(=O)c2cnns2)Cc2cc(C#N)ccc21 ZINC000028815970 563079463 /nfs/dbraw/zinc/07/94/63/563079463.db2.gz PSWQYKLOAOVQEI-HXUWFJFHSA-N 1 2 487.564 3.556 1 30 JHEFLO Cn1c[nH+]cc1[C@H](OCc1c(-c2ccc3c(c2)OCO3)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587388 562977107 /nfs/dbraw/zinc/97/71/07/562977107.db2.gz CRPNIZNJBGVBMQ-AREMUKBSSA-N 1 2 479.496 3.564 1 30 JHEFLO CCC(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CC[N@@H+]([C@H]13)[C@H]6[C@@H]1OC1(C)C ZINC000014929698 563006519 /nfs/dbraw/zinc/00/65/19/563006519.db2.gz OMFQPKNORYZBSJ-HLYNDKHPSA-N 1 2 470.617 3.970 1 30 JHEFLO CCC(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CC[N@H+]([C@H]13)[C@H]6[C@@H]1OC1(C)C ZINC000014929698 563006520 /nfs/dbraw/zinc/00/65/20/563006520.db2.gz OMFQPKNORYZBSJ-HLYNDKHPSA-N 1 2 470.617 3.970 1 30 JHEFLO Cn1c[nH+]cc1CN1C[C@@H](N(Cc2ccccc2)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21 ZINC000028349532 563061028 /nfs/dbraw/zinc/06/10/28/563061028.db2.gz FUQQEQIALYIXCF-DEOSSOPVSA-N 1 2 498.612 3.509 1 30 JHEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCC[N@@H+](C)C3)cc2)c2ccccc2n1 ZINC000028372163 563062383 /nfs/dbraw/zinc/06/23/83/563062383.db2.gz NGBXKQSVMZPDNE-AREMUKBSSA-N 1 2 497.617 3.503 1 30 JHEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCC[N@H+](C)C3)cc2)c2ccccc2n1 ZINC000028372163 563062385 /nfs/dbraw/zinc/06/23/85/563062385.db2.gz NGBXKQSVMZPDNE-AREMUKBSSA-N 1 2 497.617 3.503 1 30 JHEFLO O=C(N[C@@H]1C[C@@]2(CCCO2)C[C@@H]1C(=O)NO)c1ccc(Cn2c3ccccc3[nH+]c2C2CC2)cc1 ZINC000029038047 563090628 /nfs/dbraw/zinc/09/06/28/563090628.db2.gz OHKVFVLOLOFCQJ-ZVUIFXONSA-N 1 2 474.561 3.525 1 30 JHEFLO Cc1c[nH]c2nc[nH+]c(N3C[C@H](C)N(C(=NC#N)Nc4cccc(Br)c4)C[C@H]3C)c12 ZINC000045260594 563183218 /nfs/dbraw/zinc/18/32/18/563183218.db2.gz LITGTHZJNKGRSE-CABCVRRESA-N 1 2 467.375 3.686 1 30 JHEFLO CCO[P@@](=O)(c1ccc(Oc2cc[nH+]cc2)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO ZINC000058537937 563206965 /nfs/dbraw/zinc/20/69/65/563206965.db2.gz IBUXWZOBVVWCHD-ICACTRECSA-N 1 2 453.435 3.661 1 30 JHEFLO COc1cc(C=C2NC(=NCCCO)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1c[nH+]c(C)c1 ZINC000058583416 563207876 /nfs/dbraw/zinc/20/78/76/563207876.db2.gz CZZMYPJKNXXKMQ-QLTNSANVSA-N 1 2 477.540 3.601 1 30 JHEFLO N#C[C@H](c1cccnc1)N1CC[NH+](CCNC(=O)CC(c2ccccc2)c2ccccc2)CC1 ZINC000022935704 563018907 /nfs/dbraw/zinc/01/89/07/563018907.db2.gz VLRSTELNBYPPIF-HHHXNRCGSA-N 1 2 453.590 3.602 1 30 JHEFLO Cn1c[nH+]cc1CN1C[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028339727 563060293 /nfs/dbraw/zinc/06/02/93/563060293.db2.gz NEOIEGUWAIIVDV-DEOSSOPVSA-N 1 2 498.612 3.509 1 30 JHEFLO COc1ccc(/C=N/OC[C@H](C[NH+]2CCOCC2)OC(=O)c2ccccc2)cc1OC1CCCC1 ZINC000045255555 563182648 /nfs/dbraw/zinc/18/26/48/563182648.db2.gz MTYHEIDETJJRJH-USMPFQSLSA-N 1 2 482.577 3.925 1 30 JHEFLO N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NC(=O)Cc3c[nH+]cn3C2)C1=O ZINC000013473915 562966556 /nfs/dbraw/zinc/96/65/56/562966556.db2.gz RBZQXEMPWMGPEK-QHCPKHFHSA-N 1 2 463.497 3.526 1 30 JHEFLO CCNc1cc2[nH+]cnc(N3CCN(C(=S)NCc4ccccc4)CC3)c2cc1[N+](=O)[O-] ZINC000013528667 562971900 /nfs/dbraw/zinc/97/19/00/562971900.db2.gz KCRJQZOAFXYEHE-UHFFFAOYSA-N 1 2 451.556 3.578 1 30 JHEFLO N#Cc1ncc2nc1OCCCCCOc1cc(NCc3c[nH+]c[nH]3)c(Cl)cc1NC(=O)N2 ZINC000014958280 563008032 /nfs/dbraw/zinc/00/80/32/563008032.db2.gz UGYITSJCJJXPMG-UHFFFAOYSA-N 1 2 468.905 3.922 1 30 JHEFLO N#Cc1ncc2nc1OCCCCCOc1cc(NCc3c[nH]c[nH+]3)c(Cl)cc1NC(=O)N2 ZINC000014958280 563008033 /nfs/dbraw/zinc/00/80/33/563008033.db2.gz UGYITSJCJJXPMG-UHFFFAOYSA-N 1 2 468.905 3.922 1 30 JHEFLO Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CC[NH+](C)CC3)cc2)c2ccccc2n1 ZINC000028374759 563062618 /nfs/dbraw/zinc/06/26/18/563062618.db2.gz GQEXSMDDEGSZJA-UHFFFAOYSA-N 1 2 497.617 3.503 1 30 JHEFLO CCOc1cccc(-n2c3cc([C@](O)(c4c[nH+]cn4C)c4ccc(C#N)cc4)ccc3n(C)c2=O)c1 ZINC000014955666 563007448 /nfs/dbraw/zinc/00/74/48/563007448.db2.gz RJENTGJJWOWPMM-NDEPHWFRSA-N 1 2 479.540 3.617 1 30 JHEFLO CC(C)(C)OC(=O)N=C(NCCCc1c[nH]c[nH+]1)NCc1ccc(I)cc1 ZINC000026736898 563034501 /nfs/dbraw/zinc/03/45/01/563034501.db2.gz OUHCLHWTEJVGGK-UHFFFAOYSA-N 1 2 483.354 3.822 1 30 JHEFLO CC(C)(C)OC(=O)N=C(NCCCc1c[nH+]c[nH]1)NCc1ccc(I)cc1 ZINC000026736898 563034502 /nfs/dbraw/zinc/03/45/02/563034502.db2.gz OUHCLHWTEJVGGK-UHFFFAOYSA-N 1 2 483.354 3.822 1 30 JHEFLO Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3cc[nH+]c3)O2)cc1 ZINC000040763389 563148066 /nfs/dbraw/zinc/14/80/66/563148066.db2.gz WMPFDNQTDKVIHW-JTHBVZDNSA-N 1 2 476.982 3.995 1 30 JHEFLO COc1ccc(CC(=O)N[C@@H]([NH+]=C(NC#N)Nc2cc(C)ccc2C)C(C)(C)C)cc1OC ZINC000045498629 563196310 /nfs/dbraw/zinc/19/63/10/563196310.db2.gz URSAYMJMYVDCBC-QHCPKHFHSA-N 1 2 451.571 3.890 1 30 JHEFLO CCC(CC)COc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000013521102 562970908 /nfs/dbraw/zinc/97/09/08/562970908.db2.gz VAMOVZICEXQQGW-UHFFFAOYSA-N 1 2 474.623 3.816 1 30 JHEFLO Cc1ccc(-c2csc(NC(=[NH2+])NCc3ccccc3)n2)n1S(=O)(=O)c1ccccc1 ZINC000027632860 563047724 /nfs/dbraw/zinc/04/77/24/563047724.db2.gz ZJZRNJVAKNQGDN-UHFFFAOYSA-N 1 2 451.577 3.893 1 30 JHEFLO COc1ccc(/C=N/OC[C@@H](C[NH+]2CCOCC2)OC(=O)c2ccccc2)cc1OC1CCCC1 ZINC000045255551 563182642 /nfs/dbraw/zinc/18/26/42/563182642.db2.gz MTYHEIDETJJRJH-WVWWYIFQSA-N 1 2 482.577 3.925 1 30 JHEFLO COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCCN1CC[NH+](C)CC1 ZINC000049070680 563201260 /nfs/dbraw/zinc/20/12/60/563201260.db2.gz MOULOOQEACIASM-XYGWBWBKSA-N 1 2 477.561 3.623 1 30 JHEFLO COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCC[NH+]1CCN(C)CC1 ZINC000049070680 563201261 /nfs/dbraw/zinc/20/12/61/563201261.db2.gz MOULOOQEACIASM-XYGWBWBKSA-N 1 2 477.561 3.623 1 30 JHEFLO CCO[P@@](=O)(c1ccc(Oc2cc[nH+]cc2)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO ZINC000013472495 562965928 /nfs/dbraw/zinc/96/59/28/562965928.db2.gz IBUXWZOBVVWCHD-KCEHZKJRSA-N 1 2 453.435 3.661 1 30 JHEFLO COc1ccc(C#CCN2CC[NH+](C)CC2)cc1-c1n[nH]c2nc(Nc3ccc(F)cc3F)ncc21 ZINC000028566048 563069577 /nfs/dbraw/zinc/06/95/77/563069577.db2.gz UXUUMXOGVXEWPW-UHFFFAOYSA-N 1 2 489.530 3.649 1 30 JHEFLO N#Cc1ccc(Cn2c3ccccc3n(Cc3[nH+]c4ccccc4n3CCCCO)c2=O)cc1 ZINC000038142855 563131465 /nfs/dbraw/zinc/13/14/65/563131465.db2.gz GOPSRPPYVMEWBQ-UHFFFAOYSA-N 1 2 451.530 3.893 1 30 JHEFLO COc1cccc(-c2cc(C#N)c(=O)n(C)c2CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c1 ZINC000013587379 562977092 /nfs/dbraw/zinc/97/70/92/562977092.db2.gz RCFIBNPHKRATBK-SANMLTNESA-N 1 2 465.513 3.844 1 30 JHEFLO CC(C)(O)C#Cc1ccc(C(=O)NCC[N@H+]2Cc3ccccc3O[C@@H](c3ccccc3F)C2)o1 ZINC000020406394 563016130 /nfs/dbraw/zinc/01/61/30/563016130.db2.gz ZMSNAWGRFVDJTQ-RUZDIDTESA-N 1 2 462.521 3.907 1 30 JHEFLO CC(C)(O)C#Cc1ccc(C(=O)NCC[N@@H+]2Cc3ccccc3O[C@@H](c3ccccc3F)C2)o1 ZINC000020406394 563016131 /nfs/dbraw/zinc/01/61/31/563016131.db2.gz ZMSNAWGRFVDJTQ-RUZDIDTESA-N 1 2 462.521 3.907 1 30 JHEFLO CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=[NH+]/C2CCCCC2)c1C3 ZINC000026739959 563034658 /nfs/dbraw/zinc/03/46/58/563034658.db2.gz KKCGSDKZULXFTR-CYOWCGFFSA-N 1 2 457.530 3.831 1 30 JHEFLO O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC[NH+](C2CC2)CC1 ZINC000034037921 563111920 /nfs/dbraw/zinc/11/19/20/563111920.db2.gz AOPZFYOXZYZEAC-UHFFFAOYSA-N 1 2 484.496 3.774 1 30 JHEFLO C=C(C[NH+]1CCOCC1)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013863681 563003567 /nfs/dbraw/zinc/00/35/67/563003567.db2.gz VANCZLKVOHARGS-UHFFFAOYSA-N 1 2 468.355 3.963 1 30 JHEFLO [NH3+]CCCOc1ccc(C/C(=N/O)C(=O)NCCc2ccc(Cl)cc2)cc1Br ZINC000013684077 562984296 /nfs/dbraw/zinc/98/42/96/562984296.db2.gz XPGKYHHOWDNVLN-BWAHOGKJSA-N 1 2 468.779 3.562 1 30 JHEFLO Cn1c[nH+]cc1CNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2 ZINC000014958296 563008045 /nfs/dbraw/zinc/00/80/45/563008045.db2.gz DPZQTHVXZPQOQI-UHFFFAOYSA-N 1 2 482.932 3.933 1 30 JHEFLO N#Cc1cnc2c(OC[C@H](O)CO)cc(NCc3c[nH+]c[nH]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977381 563010510 /nfs/dbraw/zinc/01/05/10/563010510.db2.gz HUANMHJBGDCOPW-QGZVFWFLSA-N 1 2 482.903 3.710 1 30 JHEFLO N#Cc1cnc2c(OC[C@H](O)CO)cc(NCc3c[nH]c[nH+]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977381 563010511 /nfs/dbraw/zinc/01/05/11/563010511.db2.gz HUANMHJBGDCOPW-QGZVFWFLSA-N 1 2 482.903 3.710 1 30 JHEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCC[N@@H+](C)C3)cc2)c2ccccc2n1 ZINC000028372156 563062334 /nfs/dbraw/zinc/06/23/34/563062334.db2.gz NGBXKQSVMZPDNE-SANMLTNESA-N 1 2 497.617 3.503 1 30 JHEFLO Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCC[N@H+](C)C3)cc2)c2ccccc2n1 ZINC000028372156 563062336 /nfs/dbraw/zinc/06/23/36/563062336.db2.gz NGBXKQSVMZPDNE-SANMLTNESA-N 1 2 497.617 3.503 1 30 JHEFLO Cn1c[nH+]cc1[C@H](NC(=O)c1cn(C)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000028389209 563063463 /nfs/dbraw/zinc/06/34/63/563063463.db2.gz MYQZBFYAZBUAIF-XMMPIXPASA-N 1 2 457.921 3.830 1 30 JHEFLO COc1ccc(CCC(=O)N[C@H]([NH+]=C(NC#N)Nc2ccccc2C)C(C)(C)C)cc1OC ZINC000040951451 563159645 /nfs/dbraw/zinc/15/96/45/563159645.db2.gz UGVSXWSECRGGLH-HSZRJFAPSA-N 1 2 451.571 3.972 1 30 JHEFLO CCS(=O)(=O)N1CC[NH+](CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1 ZINC000045351352 563191830 /nfs/dbraw/zinc/19/18/30/563191830.db2.gz ZQTCWRKVJWJCMV-GQCTYLIASA-N 1 2 478.622 3.857 1 30 JHEFLO