smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](C#N)Oc1cc(CNC(=O)NC[C@@H](C)C[NH+]2CCN(C)CC2)ccc1OC ZINC000745819053 1078649099 /nfs/dbraw/zinc/64/90/99/1078649099.db2.gz ILKFQXRYSPJVFO-MJGOQNOKSA-N 1 0 417.554 2.059 20 30 HEEDRO C[NH+](C)CC#CCNC(=O)N[C@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O ZINC001671065603 1078667460 /nfs/dbraw/zinc/66/74/60/1078667460.db2.gz JBPOGCNVNJEOLC-KRWDZBQOSA-N 1 0 410.440 2.061 20 30 HEEDRO CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)N2CC[C@H]3CC[C@@H](C2)[N@@H+]3C)cc1 ZINC000746025298 1078741988 /nfs/dbraw/zinc/74/19/88/1078741988.db2.gz KNTNMWQPVZUWLM-FBILQTODSA-N 1 0 419.551 2.200 20 30 HEEDRO C[C@H]1CC[N@H+](CCOc2ccc(NC(=O)CCNC(=O)C3N=CC=CC3=O)cc2)C1 ZINC000746330895 1078861488 /nfs/dbraw/zinc/86/14/88/1078861488.db2.gz ABXBZNQIIXSXNK-XGNMISCSSA-N 1 0 412.490 2.262 20 30 HEEDRO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)O[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000766351928 1078904722 /nfs/dbraw/zinc/90/47/22/1078904722.db2.gz WWPIIPSSGVKUSB-VQIMIIECSA-N 1 0 413.499 2.043 20 30 HEEDRO CCN1C[C@H](C)N(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)C[C@H]1C ZINC000766364064 1078925424 /nfs/dbraw/zinc/92/54/24/1078925424.db2.gz KLUBMGOOBZJPEW-YGEWYJIPSA-N 1 0 421.567 2.446 20 30 HEEDRO CCOC(=O)COc1cc(Cl)c(N2CCCc3ccc(C[NH3+])nc32)nc1C#N ZINC001169584981 1079346101 /nfs/dbraw/zinc/34/61/01/1079346101.db2.gz VKIPZCMTNOIPQS-UHFFFAOYSA-N 1 0 401.854 2.487 20 30 HEEDRO C=CCN1CCN(C(C)C)C(=O)[C@@]12CC[N@@H+]([C@H]1CCCN(C(=O)OCC)CC1)C2 ZINC001169684567 1079367408 /nfs/dbraw/zinc/36/74/08/1079367408.db2.gz FMLSLWLEAADOGQ-UGKGYDQZSA-N 1 0 406.571 2.181 20 30 HEEDRO C=CC[C@H](Nc1nc(C[N@@H+]2CC[C@H](CO)C2)ccc1NC(=O)C(C)(C)C)C(=O)OC ZINC001169836840 1079437155 /nfs/dbraw/zinc/43/71/55/1079437155.db2.gz PSRXRAVRUFUIIA-YJBOKZPZSA-N 1 0 418.538 2.410 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)N2CCN(C(=O)[C@@H](C)Oc3ccc(C)cc3C)CC2)CC1 ZINC000737644356 1075916197 /nfs/dbraw/zinc/91/61/97/1075916197.db2.gz HMUHKKMUPKCYID-HXUWFJFHSA-N 1 0 411.546 2.087 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2)CC1 ZINC000737700471 1075920633 /nfs/dbraw/zinc/92/06/33/1075920633.db2.gz ONNJLBZXYZEANN-HSZRJFAPSA-N 1 0 403.526 2.376 20 30 HEEDRO C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(C)cc2OCC[NH+](C)C)c1 ZINC000737981893 1075944726 /nfs/dbraw/zinc/94/47/26/1075944726.db2.gz YYHCANHAALYECF-UHFFFAOYSA-N 1 0 415.515 2.099 20 30 HEEDRO C=CCNC(=O)c1cccc(S(=O)(=O)N(C)Cc2ccc(C[NH+](C)C)cc2)c1 ZINC000738366774 1075998983 /nfs/dbraw/zinc/99/89/83/1075998983.db2.gz LNGKLIULYLUPHK-UHFFFAOYSA-N 1 0 401.532 2.485 20 30 HEEDRO COC(=O)[C@H](NCc1cccc(C[N@@H+]2CCC[C@@H](C(N)=O)C2)c1)c1ccc(C#N)cc1 ZINC000739994642 1076091038 /nfs/dbraw/zinc/09/10/38/1076091038.db2.gz MBUQAFOPVMTPBY-FGZHOGPDSA-N 1 0 420.513 2.259 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 ZINC000740738128 1076222091 /nfs/dbraw/zinc/22/20/91/1076222091.db2.gz VLTUDJJGJUEDPN-UHFFFAOYSA-N 1 0 417.575 2.008 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(OCC)cc1 ZINC000741459111 1076535309 /nfs/dbraw/zinc/53/53/09/1076535309.db2.gz ZQQNCIBZQJLDEH-SFHVURJKSA-N 1 0 416.547 2.108 20 30 HEEDRO COCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cc(C)ccc1C ZINC000741458641 1076535563 /nfs/dbraw/zinc/53/55/63/1076535563.db2.gz WWJABTOVFSYXLC-GOSISDBHSA-N 1 0 420.579 2.339 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(C)cc1C ZINC000741453105 1076538093 /nfs/dbraw/zinc/53/80/93/1076538093.db2.gz ATWRJIJOSWTBJO-SFHVURJKSA-N 1 0 400.548 2.326 20 30 HEEDRO CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N(C)[C@@H]1CC[N@H+](C)[C@H](C)C1 ZINC000741709802 1076600377 /nfs/dbraw/zinc/60/03/77/1076600377.db2.gz XLWIGXNPCAEIBI-NUJGCVRESA-N 1 0 420.579 2.225 20 30 HEEDRO C#Cc1cccc(NC(=O)CN(C)C(=O)CC[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000742245479 1076805267 /nfs/dbraw/zinc/80/52/67/1076805267.db2.gz LDRXLWZULJBLBO-UHFFFAOYSA-N 1 0 404.514 2.277 20 30 HEEDRO C=CCn1c(CC[NH+]2CCCCC2)nn(CN2CCC[C@H](CNC(C)=O)C2)c1=S ZINC000742559058 1076851819 /nfs/dbraw/zinc/85/18/19/1076851819.db2.gz RZVGDOUTCMGWAK-LJQANCHMSA-N 1 0 420.627 2.434 20 30 HEEDRO CC[NH+](CC)CCN(CC(C)C)C(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742560305 1076851924 /nfs/dbraw/zinc/85/19/24/1076851924.db2.gz BVECRSZMJWQKIL-KRWDZBQOSA-N 1 0 422.595 2.330 20 30 HEEDRO C[C@H](CC(=O)Nc1ccc(CC[NH+](C)C)cc1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742630915 1076859285 /nfs/dbraw/zinc/85/92/85/1076859285.db2.gz LUFZJIZDSOWNKN-OAHLLOKOSA-N 1 0 414.531 2.247 20 30 HEEDRO C[C@@H]1C[C@H](N(C)C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)CC[N@@H+]1C ZINC000743115653 1076962605 /nfs/dbraw/zinc/96/26/05/1076962605.db2.gz YBCGNQDYJQIZFB-UBEVNIEFSA-N 1 0 421.567 2.446 20 30 HEEDRO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccccc2C(F)(F)F)NC1=O ZINC000743277159 1077015633 /nfs/dbraw/zinc/01/56/33/1077015633.db2.gz JXPNSCPQFGFXMH-ZDUSSCGKSA-N 1 0 402.442 2.383 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 ZINC000743493235 1077061064 /nfs/dbraw/zinc/06/10/64/1077061064.db2.gz KLHFUVFIMFCEFT-UHFFFAOYSA-N 1 0 403.548 2.079 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2cccc(CS(=O)(=O)NC(C)(C)C)c2)CC1 ZINC000743493413 1077061141 /nfs/dbraw/zinc/06/11/41/1077061141.db2.gz RKWDZPYERDWPNF-UHFFFAOYSA-N 1 0 405.564 2.122 20 30 HEEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(CNC(=O)OC(C)C)cc2)CC1 ZINC000743945880 1077240188 /nfs/dbraw/zinc/24/01/88/1077240188.db2.gz CAAKYUMAHPQWOA-UHFFFAOYSA-N 1 0 402.495 2.026 20 30 HEEDRO CC(C)CN(CC(C)C)C(=O)CO[NH+]=C(N)c1ccc(N2CCC(O)CC2)cc1 ZINC000744446213 1077397751 /nfs/dbraw/zinc/39/77/51/1077397751.db2.gz SVPYIVNEFACOBV-UHFFFAOYSA-N 1 0 404.555 2.425 20 30 HEEDRO CN(C)S(=O)(=O)c1ccc(CO[NH+]=C(N)c2ccc(N3CCCCC3)cc2)o1 ZINC000744445928 1077397858 /nfs/dbraw/zinc/39/78/58/1077397858.db2.gz JAIBNJFIKIIORL-UHFFFAOYSA-N 1 0 406.508 2.357 20 30 HEEDRO C=CCOc1ccc(/C=C\C(=O)N2CCC(C(=O)NCC[NH+](C)C)CC2)cc1OC ZINC000744448044 1077398159 /nfs/dbraw/zinc/39/81/59/1077398159.db2.gz XNYGJHRIMXXSPZ-CLFYSBASSA-N 1 0 415.534 2.190 20 30 HEEDRO CC[NH+](CC)CCN1c2ccccc2C(=NNS(=O)(=O)c2ccc(C)cc2)C1=O ZINC000744564736 1077474761 /nfs/dbraw/zinc/47/47/61/1077474761.db2.gz LYASSNIFBXPSGQ-UHFFFAOYSA-N 1 0 414.531 2.366 20 30 HEEDRO C=CCNS(=O)(=O)c1cc(C(=O)N2CCC([NH+]3CCCCC3)CC2)ccc1F ZINC000746517451 1079572377 /nfs/dbraw/zinc/57/23/77/1079572377.db2.gz PDRQDAWFFQSOND-UHFFFAOYSA-N 1 0 409.527 2.381 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)CC1 ZINC000772134447 1079722640 /nfs/dbraw/zinc/72/26/40/1079722640.db2.gz UHBCFGGKESELAY-HDICACEKSA-N 1 0 413.518 2.127 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)N[C@H]2CC(=O)N(Cc3ccccc3C(F)(F)F)C2)CC1 ZINC000767194694 1079729946 /nfs/dbraw/zinc/72/99/46/1079729946.db2.gz DHDMYRQXJJMLDD-KRWDZBQOSA-N 1 0 407.436 2.268 20 30 HEEDRO N#Cc1ccc([C@H](OC(=O)c2ccc(C[NH+]3CCC(CO)CC3)cc2)C(N)=O)cc1 ZINC000785714587 1080222677 /nfs/dbraw/zinc/22/26/77/1080222677.db2.gz ZXCSKACHJHCVAS-NRFANRHFSA-N 1 0 407.470 2.146 20 30 HEEDRO N#CCOc1ccc(CNC(=O)N[C@@H]2C[N@@H+](Cc3ccccc3)CC[C@H]2CO)cc1 ZINC000769099034 1080909493 /nfs/dbraw/zinc/90/94/93/1080909493.db2.gz KDDJRPKJTKJGFH-RBBKRZOGSA-N 1 0 408.502 2.271 20 30 HEEDRO O=C(CCNC(=O)C1N=CC=CC1=O)Nc1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000769313567 1081039630 /nfs/dbraw/zinc/03/96/30/1081039630.db2.gz ZJNOILCKEYMVPM-DQRAZIAOSA-N 1 0 412.490 2.406 20 30 HEEDRO C=CCn1c(CC[NH+]2CCCCC2)nn(CN2CC[C@@H](C(=O)OC)[C@@H]2C)c1=S ZINC000787237393 1081084391 /nfs/dbraw/zinc/08/43/91/1081084391.db2.gz FZOOMELGUICIIG-DLBZAZTESA-N 1 0 407.584 2.469 20 30 HEEDRO Cc1cc(Cl)nc(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)c1C#N ZINC001164714449 720168973 /nfs/dbraw/zinc/16/89/73/720168973.db2.gz PGYZARHQDPPQRA-KRWDZBQOSA-N 1 0 415.929 2.260 20 30 HEEDRO C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@H]2CCN3c2ncnc3ccc(C#N)cc32)CC1 ZINC001164818545 720303121 /nfs/dbraw/zinc/30/31/21/720303121.db2.gz ACUKHUHPKUJZCG-LEWJYISDSA-N 1 0 404.518 2.413 20 30 HEEDRO CC(C)[N@@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3nc(C#N)c(C#N)nc3Cl)CC[C@@H]21 ZINC001164833558 720544451 /nfs/dbraw/zinc/54/44/51/720544451.db2.gz AAKBNPRYIYHGRZ-VKJFTORMSA-N 1 0 410.913 2.448 20 30 HEEDRO COC(=O)c1cc(C#N)cnc1N1CC[C@@H]2[C@H](C[C@@H](Cn3cccn3)[N@@H+]2C(C)C)C1 ZINC001164841550 720633027 /nfs/dbraw/zinc/63/30/27/720633027.db2.gz SVSJZTMXFSOUNA-WSTZPKSXSA-N 1 0 408.506 2.314 20 30 HEEDRO N#Cc1cnc2cnc(Cl)cc2c1N1CC[N@@H+]2C[C@@H](Oc3cncnc3)C[C@H]2C1 ZINC001164740298 720638100 /nfs/dbraw/zinc/63/81/00/720638100.db2.gz IKTMKGPHXIUMQE-GJZGRUSLSA-N 1 0 407.865 2.287 20 30 HEEDRO COc1nc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c(F)cc1C#N ZINC001164751049 720844192 /nfs/dbraw/zinc/84/41/92/720844192.db2.gz XZFPZRUEHFMKNE-ZHALLVOQSA-N 1 0 411.485 2.072 20 30 HEEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(C(F)(F)c2ccc(C#N)c(Cl)n2)CC3)CC1 ZINC001164796291 721508949 /nfs/dbraw/zinc/50/89/49/721508949.db2.gz REQLIJTWIXMXTR-UHFFFAOYSA-N 1 0 421.883 2.116 20 30 HEEDRO CN(C)C(=O)C[NH+]1CCC2(CCCN2c2ccc(C3(C#N)CCOCC3)cn2)CC1 ZINC001165009646 721743650 /nfs/dbraw/zinc/74/36/50/721743650.db2.gz HLKWOWUYHAISMF-UHFFFAOYSA-N 1 0 411.550 2.176 20 30 HEEDRO COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](CCc2ccccn2)CC1 ZINC001165055170 722017878 /nfs/dbraw/zinc/01/78/78/722017878.db2.gz KQOMBNOTQBJCGQ-SFHVURJKSA-N 1 0 416.485 2.170 20 30 HEEDRO N#Cc1c2[nH]c3ccccc3n2c(=O)cc1C[NH2+][C@@H]1CCCC[C@H]1N1CCOCC1 ZINC000769801677 1078570376 /nfs/dbraw/zinc/57/03/76/1078570376.db2.gz PXPIXILVSCXULQ-QWFCFKBJSA-N 1 0 405.502 2.457 20 30 HEEDRO C[NH+](C)[C@@H]1Cc2ccccc2N(CN2CC(=O)N(Cc3ccc(C#N)cc3)C2=O)C1 ZINC000766336851 1078700272 /nfs/dbraw/zinc/70/02/72/1078700272.db2.gz BRVBPYUCCXBEBP-HXUWFJFHSA-N 1 0 403.486 2.273 20 30 HEEDRO Cc1cc(C(=O)N2CCN(C(=O)[C@H]3CCC[N@H+]3C)CC2)c(C)n1-c1ccc(C#N)cc1 ZINC000766345321 1078879282 /nfs/dbraw/zinc/87/92/82/1078879282.db2.gz PZFXADOLRHVSHH-JOCHJYFZSA-N 1 0 419.529 2.344 20 30 HEEDRO N#CCn1cc(NC(=O)C(=O)NCCCC[NH+]2CCC(Cc3ccccc3)CC2)cn1 ZINC000746402015 1078899206 /nfs/dbraw/zinc/89/92/06/1078899206.db2.gz FWZDMWJGZBFIBV-UHFFFAOYSA-N 1 0 422.533 2.196 20 30 HEEDRO N#Cc1cccnc1NCc1cccc(C(=O)N2CC[NH+](CCCCCO)CC2)c1 ZINC001169050066 1079116539 /nfs/dbraw/zinc/11/65/39/1079116539.db2.gz NYDWDEBKAHJGEX-UHFFFAOYSA-N 1 0 407.518 2.486 20 30 HEEDRO C[C@@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[N@H+](CCC#N)Cc1ccccc1 ZINC001169197365 1079182851 /nfs/dbraw/zinc/18/28/51/1079182851.db2.gz VHUGCSWSUOWJCH-SFHVURJKSA-N 1 0 422.533 2.408 20 30 HEEDRO COC(OC)c1c(C[N@@H+]2CC[C@@H](CO)C2)ccnc1NC(=NO)c1ccc(C)cn1 ZINC001169405877 1079252437 /nfs/dbraw/zinc/25/24/37/1079252437.db2.gz CTKPKAWGNDBMQO-OAHLLOKOSA-N 1 0 415.494 2.139 20 30 HEEDRO COc1ccc([C@@]2(C)NC(=O)N(N=Cc3ccc(N4CC[NH+](C)CC4)cc3)C2=O)cc1 ZINC000771550807 1079382911 /nfs/dbraw/zinc/38/29/11/1079382911.db2.gz SHAMAKRVTCZMJX-HSZRJFAPSA-N 1 0 421.501 2.248 20 30 HEEDRO CC(C)[C@@H]1C[N@H+](C)CCN1C(=O)CCCCC/N=C1/NS(=O)(=O)c2ccccc21 ZINC000737995797 1075948796 /nfs/dbraw/zinc/94/87/96/1075948796.db2.gz TVINXIXSUNHDCW-SFHVURJKSA-N 1 0 420.579 2.084 20 30 HEEDRO C[C@]1(c2cccc(C#N)c2)NC(=O)N(CN2CCC[N@H+](Cc3ccccc3)CC2)C1=O ZINC000738025770 1075952733 /nfs/dbraw/zinc/95/27/33/1075952733.db2.gz ZLVZDLXYOSPWRB-XMMPIXPASA-N 1 0 417.513 2.491 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CN(C)C(=O)c2ccc(Br)s2)CC1 ZINC000740748638 1076233880 /nfs/dbraw/zinc/23/38/80/1076233880.db2.gz SIBKQWLLTIXBCY-UHFFFAOYSA-N 1 0 412.353 2.187 20 30 HEEDRO CCO[C@@H]1C[C@@H](O)C12CC[NH+](Cc1cc(=O)n3c4ccccc4[nH]c3c1C#N)CC2 ZINC000741254594 1076445236 /nfs/dbraw/zinc/44/52/36/1076445236.db2.gz HENOCFOTDGHECZ-PWIZWCRZSA-N 1 0 406.486 2.476 20 30 HEEDRO C#CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(CC)cc1 ZINC000741456663 1076535265 /nfs/dbraw/zinc/53/52/65/1076535265.db2.gz QXUHFPHHLHVUQL-GOSISDBHSA-N 1 0 400.548 2.272 20 30 HEEDRO COCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(C)cc1C ZINC000741457241 1076535386 /nfs/dbraw/zinc/53/53/86/1076535386.db2.gz SNBSCMKVMUMLBT-GOSISDBHSA-N 1 0 420.579 2.339 20 30 HEEDRO C#CCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(F)cc1 ZINC000741454200 1076538080 /nfs/dbraw/zinc/53/80/80/1076538080.db2.gz IQOWJWGRAMPTNN-QGZVFWFLSA-N 1 0 404.511 2.239 20 30 HEEDRO c1ccc(-c2nc3c(c(N=NC4CC[NH+](CCN5CCOCC5)CC4)n2)CCC3)nc1 ZINC000741813617 1076635208 /nfs/dbraw/zinc/63/52/08/1076635208.db2.gz UQMRBYMJJXMBFZ-UHFFFAOYSA-N 1 0 421.549 2.223 20 30 HEEDRO C=CCn1c2nn(CN3CC[C@@H]([NH+]4CC=CC4)C3)c(=S)n2c2ccccc2c1=O ZINC000742164097 1076760378 /nfs/dbraw/zinc/76/03/78/1076760378.db2.gz XOUNJIKMJFQCEX-MRXNPFEDSA-N 1 0 408.531 2.270 20 30 HEEDRO CN(CCC#N)c1ccc(C[NH2+]CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000742696592 1076868152 /nfs/dbraw/zinc/86/81/52/1076868152.db2.gz ADIFAIPIYQJRFG-UHFFFAOYSA-N 1 0 417.491 2.013 20 30 HEEDRO C[NH+](C)CCCNC(=O)CC1SC(=Nc2cccc(C(F)(F)F)c2)NC1=O ZINC000743277837 1077015662 /nfs/dbraw/zinc/01/56/62/1077015662.db2.gz WCBJWHPDRRYXTL-CYBMUJFWSA-N 1 0 402.442 2.383 20 30 HEEDRO C[NH+](C)CCCNC(=O)CC1SC(=Nc2cccc(Br)c2)NC1=O ZINC000743277164 1077015766 /nfs/dbraw/zinc/01/57/66/1077015766.db2.gz KDKCPJIZRQPFGF-ZDUSSCGKSA-N 1 0 413.341 2.126 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)CC1 ZINC000743493355 1077061021 /nfs/dbraw/zinc/06/10/21/1077061021.db2.gz PHXSVAQUJQEBDG-LJQANCHMSA-N 1 0 413.543 2.008 20 30 HEEDRO C=C(C)COc1cccc(NC(=O)C(=O)NC2CC[NH+](C[C@@H]3CCCO3)CC2)c1 ZINC000743949965 1077279725 /nfs/dbraw/zinc/27/97/25/1077279725.db2.gz QZUUXHFYLWOQJX-FQEVSTJZSA-N 1 0 401.507 2.340 20 30 HEEDRO CC1CCC(N(C)C(=O)CO[NH+]=C(N)c2ccc(N3CCC(O)CC3)cc2)CC1 ZINC000744443006 1077396761 /nfs/dbraw/zinc/39/67/61/1077396761.db2.gz PKOHEYJHJJGPCI-UHFFFAOYSA-N 1 0 402.539 2.322 20 30 HEEDRO NC(=[NH+]OCC(=O)Nc1cc(F)cc(F)c1)c1ccc(N2CCC(O)CC2)cc1 ZINC000744442446 1077396931 /nfs/dbraw/zinc/39/69/31/1077396931.db2.gz GAEMILSPPWZHSC-UHFFFAOYSA-N 1 0 404.417 2.202 20 30 HEEDRO C#CCCC1(CC[NH2+][C@@H]2C[C@@H](C(=O)N3CCSC3)N(C(=O)OC(C)(C)C)C2)N=N1 ZINC001170037240 1079672787 /nfs/dbraw/zinc/67/27/87/1079672787.db2.gz GPWKBFHSYURTKE-CVEARBPZSA-N 1 0 421.567 2.453 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)O[C@H](C)C(=O)Nc2cccc(C(=O)N(CC)CC)c2)CC1 ZINC000772116224 1079716314 /nfs/dbraw/zinc/71/63/14/1079716314.db2.gz OLLDLIJKABTYEE-QGZVFWFLSA-N 1 0 413.518 2.384 20 30 HEEDRO C=C(Cl)CNC(=O)C(=O)Nc1cc(C)nn1[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000772485436 1079901267 /nfs/dbraw/zinc/90/12/67/1079901267.db2.gz CUKMLTCPAFLAOE-QGZVFWFLSA-N 1 0 401.898 2.446 20 30 HEEDRO C=C(Br)CNC(=O)C(=O)NC[C@@H](c1cccc(OC)c1)[NH+](CC)CC ZINC000785619785 1080122168 /nfs/dbraw/zinc/12/21/68/1080122168.db2.gz KDVDTBZAAFMOLX-INIZCTEOSA-N 1 0 412.328 2.219 20 30 HEEDRO CCN(C[C@@H](C)C#N)C(=O)COC(=O)c1ccc(C[NH+]2CCC(CO)CC2)cc1 ZINC000785710333 1080217685 /nfs/dbraw/zinc/21/76/85/1080217685.db2.gz PDXRPSUUSQCKAT-KRWDZBQOSA-N 1 0 401.507 2.056 20 30 HEEDRO CCCc1c(NC(=O)C(=O)NCC[N@@H+]2CCC[C@@H]2C)cnn1-c1cccc(C#N)c1 ZINC000785986278 1080346960 /nfs/dbraw/zinc/34/69/60/1080346960.db2.gz ABACVUKAXWJSFY-INIZCTEOSA-N 1 0 408.506 2.235 20 30 HEEDRO C#C[C@@H](NC(=O)C(=O)NCc1ccccc1-c1ccc(C[NH+](C)C)cc1)[C@H]1CCCO1 ZINC000786649304 1080755054 /nfs/dbraw/zinc/75/50/54/1080755054.db2.gz NCHWPDAIBIJCCN-DHIUTWEWSA-N 1 0 419.525 2.328 20 30 HEEDRO C#C[C@H](NC(=O)C(=O)NCc1ccccc1-c1ccc(C[NH+](C)C)cc1)[C@H]1CCCO1 ZINC000786649310 1080755098 /nfs/dbraw/zinc/75/50/98/1080755098.db2.gz NCHWPDAIBIJCCN-XZOQPEGZSA-N 1 0 419.525 2.328 20 30 HEEDRO C[N@H+](CCON=C(N)c1ccc(CN2CCOCC2)cc1)Cc1ccc(F)cc1 ZINC000786742950 1080789788 /nfs/dbraw/zinc/78/97/88/1080789788.db2.gz RVLDRNIKEGPJHE-UHFFFAOYSA-N 1 0 400.498 2.427 20 30 HEEDRO C#Cc1cccc(NC(=O)C(=O)NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000769025679 1080888665 /nfs/dbraw/zinc/88/86/65/1080888665.db2.gz UUWDSUNPRYBJMV-UHFFFAOYSA-N 1 0 416.525 2.455 20 30 HEEDRO CC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2CCC[N@H+](Cc3ccc(C#N)o3)C2)CC1 ZINC000769026575 1080889443 /nfs/dbraw/zinc/88/94/43/1080889443.db2.gz XJWYEQCATFQKSF-INIZCTEOSA-N 1 0 402.495 2.443 20 30 HEEDRO N#CCOc1ccc(CNC(=O)N[C@H]2C[N@@H+](Cc3ccccc3)CC[C@H]2CO)cc1 ZINC000769099038 1080909856 /nfs/dbraw/zinc/90/98/56/1080909856.db2.gz KDDJRPKJTKJGFH-UNMCSNQZSA-N 1 0 408.502 2.271 20 30 HEEDRO C=CCn1c(CC[NH+]2CCCCC2)nn(CN2CC[C@@H](C(=O)OC)[C@H]2C)c1=S ZINC000787237394 1081084412 /nfs/dbraw/zinc/08/44/12/1081084412.db2.gz FZOOMELGUICIIG-IAGOWNOFSA-N 1 0 407.584 2.469 20 30 HEEDRO CC(C)(C)C(=O)Nc1ccc(C#C[Si](C)(C)C)nc1N1CCN2CC[NH2+]C[C@H]2C1 ZINC001164404911 718837195 /nfs/dbraw/zinc/83/71/95/718837195.db2.gz NNODBJUMVJEBQC-SFHVURJKSA-N 1 0 413.642 2.389 20 30 HEEDRO C=CCNC(=O)c1cccnc1N1CCC([NH+]2CCC(C(=O)OCC)CC2)CC1 ZINC001164616575 719031458 /nfs/dbraw/zinc/03/14/58/719031458.db2.gz FONHTHMYOTXFJJ-UHFFFAOYSA-N 1 0 400.523 2.241 20 30 HEEDRO Cc1cc(Cl)nc(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)c1C#N ZINC001164714451 720169697 /nfs/dbraw/zinc/16/96/97/720169697.db2.gz PGYZARHQDPPQRA-QGZVFWFLSA-N 1 0 415.929 2.260 20 30 HEEDRO COCC[N@@H+]1CCO[C@@H]2CN(c3c(C#N)cnc4cnc(Cl)cc43)CC[C@@H]2C1 ZINC001164855862 720839583 /nfs/dbraw/zinc/83/95/83/720839583.db2.gz VGCZWPWYSSGRFJ-RDTXWAMCSA-N 1 0 401.898 2.328 20 30 HEEDRO COc1nc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c(F)cc1C#N ZINC001164751047 720844418 /nfs/dbraw/zinc/84/44/18/720844418.db2.gz XZFPZRUEHFMKNE-YQVWRLOYSA-N 1 0 411.485 2.072 20 30 HEEDRO N#Cc1nccnc1N1CC[C@@]2(C1)C[N@H+](CC1CC1)C[C@@H]2COCc1cccnc1 ZINC001164755431 720871136 /nfs/dbraw/zinc/87/11/36/720871136.db2.gz WUQFOZCEHVPKFO-OFNKIYASSA-N 1 0 404.518 2.498 20 30 HEEDRO C[NH+]1CCC(C#N)(NC(=O)c2cc(NC(=O)OCC(F)(F)F)ccc2O)CC1 ZINC000769774719 1078550996 /nfs/dbraw/zinc/55/09/96/1078550996.db2.gz DYNBKILVJOGQGN-UHFFFAOYSA-N 1 0 400.357 2.221 20 30 HEEDRO N#CCOc1ccc(CN2CC[N@H+](Cc3ccc(OCC#N)cc3)CC(O)C2)cc1 ZINC000769923816 1078660871 /nfs/dbraw/zinc/66/08/71/1078660871.db2.gz PUVWRDKYUHEOIA-UHFFFAOYSA-N 1 0 406.486 2.170 20 30 HEEDRO CC[C@@H](C#N)Oc1cccc(CNC(=O)NC[C@@H](C)C[NH+]2CCN(CC)CC2)c1 ZINC000745819830 1078663883 /nfs/dbraw/zinc/66/38/83/1078663883.db2.gz FARNZESWDROGCC-QUCCMNQESA-N 1 0 401.555 2.440 20 30 HEEDRO CC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2CCC[N@H+](CCCSCC#N)C2)CC1 ZINC000745942109 1078697161 /nfs/dbraw/zinc/69/71/61/1078697161.db2.gz BWROBWDPXANILO-KRWDZBQOSA-N 1 0 410.584 2.425 20 30 HEEDRO Cc1ccc(C[NH+]2CCSCC2)cc1NC(=O)CCNC(=O)C1N=CC=CC1=O ZINC000746191714 1078820770 /nfs/dbraw/zinc/82/07/70/1078820770.db2.gz XFIKENPWYFSTLE-MRCUWXFGSA-N 1 0 414.531 2.399 20 30 HEEDRO C#CCN(C(=O)CN1CC[NH+](CC)CC1)[C@H]1CCOc2ccc(Br)cc21 ZINC000746260268 1078827607 /nfs/dbraw/zinc/82/76/07/1078827607.db2.gz USZCMLJFMGXMHU-SFHVURJKSA-N 1 0 420.351 2.372 20 30 HEEDRO C[N@@H+]1CCC[C@H](CNC(=O)CCNC(=O)C2N=CC=CC2=O)[C@H]1c1cccs1 ZINC000746300233 1078847081 /nfs/dbraw/zinc/84/70/81/1078847081.db2.gz MDAYOJGSJMBGSY-CMBUBREUSA-N 1 0 402.520 2.164 20 30 HEEDRO Cc1cc(C(=O)N2CCN(C(=O)[C@@H]3CCC[N@H+]3C)CC2)c(C)n1-c1ccc(C#N)cc1 ZINC000766345322 1078879255 /nfs/dbraw/zinc/87/92/55/1078879255.db2.gz PZFXADOLRHVSHH-QFIPXVFZSA-N 1 0 419.529 2.344 20 30 HEEDRO CC[N@@H+]1C[C@H](C)N(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)C[C@@H]1C ZINC000766369455 1078936584 /nfs/dbraw/zinc/93/65/84/1078936584.db2.gz OTONTKATVOQZJO-QHJFLYIHSA-N 1 0 421.567 2.446 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000770801917 1079024224 /nfs/dbraw/zinc/02/42/24/1079024224.db2.gz KCJAAGQRXWYKIN-IAGOWNOFSA-N 1 0 400.475 2.088 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000770801879 1079024607 /nfs/dbraw/zinc/02/46/07/1079024607.db2.gz KAXAVQKITLEBLH-HNNXBMFYSA-N 1 0 400.928 2.237 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1 ZINC000770803963 1079026135 /nfs/dbraw/zinc/02/61/35/1079026135.db2.gz XELDJYPUZKKJMR-LSDHHAIUSA-N 1 0 400.928 2.284 20 30 HEEDRO C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@@H+]2CCOCCOc1ccccc1 ZINC001109735433 1079033618 /nfs/dbraw/zinc/03/36/18/1079033618.db2.gz GKQMQNIIWMDMBJ-ICGSVKGVSA-N 1 0 400.519 2.395 20 30 HEEDRO CCOC(=O)COc1c(C#N)cc(Br)cc1-n1cc2c(n1)CC[C@@H]([NH3+])C2 ZINC001168816664 1079036941 /nfs/dbraw/zinc/03/69/41/1079036941.db2.gz FTVYIPNQJUEGEB-CQSZACIVSA-N 1 0 419.279 2.264 20 30 HEEDRO C=CCN1CCN(C)C2(CC[NH+]([C@H]3C[C@H](C)N(C(=O)OC(C)(C)C)C3)CC2)C1=O ZINC001168861789 1079056550 /nfs/dbraw/zinc/05/65/50/1079056550.db2.gz ABFGBYZVMWAUSP-ROUUACIJSA-N 1 0 406.571 2.179 20 30 HEEDRO C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[NH2+][C@@H](C)c1cccc(C#N)c1 ZINC001169166365 1079174850 /nfs/dbraw/zinc/17/48/50/1079174850.db2.gz BMCCKEAILXGXIL-CVEARBPZSA-N 1 0 408.506 2.215 20 30 HEEDRO CCOC(=O)C(C)N=Nc1cc(NCc2ncn3c2C[NH2+]CCC3)ccc1[N+](=O)[O-] ZINC001169244963 1079210266 /nfs/dbraw/zinc/21/02/66/1079210266.db2.gz MXDCBLCPCCBMEG-QRVIBDJDSA-N 1 0 415.454 2.248 20 30 HEEDRO CC(C)(C)OC(=O)N1C[C@H]([NH2+]Cc2ccc(C#N)o2)C[C@H]1C(=O)N1CCSC1 ZINC001170030223 1079444707 /nfs/dbraw/zinc/44/47/07/1079444707.db2.gz NJKYQTZGBSHWTA-CJNGLKHVSA-N 1 0 406.508 2.152 20 30 HEEDRO CN(CCN1CC[NH+](Cc2ccccc2)CC1)C(=O)Cc1ccc(OCC#N)cc1 ZINC000804343260 1079473269 /nfs/dbraw/zinc/47/32/69/1079473269.db2.gz ZKIZQPOTDJULIB-UHFFFAOYSA-N 1 0 406.530 2.408 20 30 HEEDRO C=CCn1c(-c2cccnc2)nn(CN2CCN([C@H]3CCC[N@@H+](C)C3)CC2)c1=S ZINC000738209286 1075973884 /nfs/dbraw/zinc/97/38/84/1075973884.db2.gz QAXWZTNHLMFBHR-IBGZPJMESA-N 1 0 413.595 2.331 20 30 HEEDRO N#Cc1c2[nH]c3ccccc3n2c(=O)cc1CN1CCC[N@H+](C[C@H]2CCCO2)CC1 ZINC000738316351 1075988464 /nfs/dbraw/zinc/98/84/64/1075988464.db2.gz CSRFGHHDVMEBJB-RTBURBONSA-N 1 0 405.502 2.410 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@H](CCSC)NC(=O)c2cccc(C)c2)CC1 ZINC000740736057 1076221206 /nfs/dbraw/zinc/22/12/06/1076221206.db2.gz BQMQZDLTUADWPR-FQEVSTJZSA-N 1 0 401.576 2.450 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)S/C1=N/[C@@H](C)c1cccs1 ZINC000741449184 1076532399 /nfs/dbraw/zinc/53/23/99/1076532399.db2.gz LIOIZYOSYOUUNY-RKJYKYFPSA-N 1 0 406.577 2.200 20 30 HEEDRO C[C@@H]1C[C@H]1N1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1C#N ZINC000741450514 1076537534 /nfs/dbraw/zinc/53/75/34/1076537534.db2.gz WZCRMTCHPHOFLL-OLMNPRSZSA-N 1 0 413.547 2.356 20 30 HEEDRO CS(=O)(=O)[C@@H]1CCCCC1=NNC(=S)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000741454281 1076538136 /nfs/dbraw/zinc/53/81/36/1076538136.db2.gz AGWPDWCPDIYHCG-LJQANCHMSA-N 1 0 422.620 2.458 20 30 HEEDRO C#CCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1F ZINC000741453696 1076538349 /nfs/dbraw/zinc/53/83/49/1076538349.db2.gz VYFOCVFUBDGMNP-QGZVFWFLSA-N 1 0 404.511 2.239 20 30 HEEDRO C#CCCCN1C(=O)[C@@H](CC(=O)NCC[NH+](C)C)SC1=Nc1cccc(C#C)c1 ZINC000742214409 1076800428 /nfs/dbraw/zinc/80/04/28/1076800428.db2.gz YHCIUJAPPJONSQ-LJQANCHMSA-N 1 0 410.543 2.081 20 30 HEEDRO C[C@H](CC(=O)NCCCCC[NH+]1CCCCC1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742663896 1076861849 /nfs/dbraw/zinc/86/18/49/1076861849.db2.gz JIRYXWCVIWEUII-QGZVFWFLSA-N 1 0 420.579 2.276 20 30 HEEDRO C[C@@H]1C[C@@H](NC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)CC[N@@H+]1C ZINC000743113310 1076961189 /nfs/dbraw/zinc/96/11/89/1076961189.db2.gz CJWHXSLZMXWBDW-YJRIJEEWSA-N 1 0 407.540 2.104 20 30 HEEDRO CCOc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)NCCNc1ncccc1C#N ZINC000743243076 1077012538 /nfs/dbraw/zinc/01/25/38/1077012538.db2.gz SKUPXOVQAGPLAP-UHFFFAOYSA-N 1 0 423.521 2.337 20 30 HEEDRO C[NH+](C)CCCNC(=O)CC1SC(=Nc2cccc(Br)c2)NC1=O ZINC000743277163 1077015721 /nfs/dbraw/zinc/01/57/21/1077015721.db2.gz KDKCPJIZRQPFGF-CYBMUJFWSA-N 1 0 413.341 2.126 20 30 HEEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)Nc2ccc(N3CCSCC3)cc2)CC1 ZINC000743905590 1077217933 /nfs/dbraw/zinc/21/79/33/1077217933.db2.gz VOXHZZOAPSTCNY-UHFFFAOYSA-N 1 0 402.564 2.335 20 30 HEEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)CC1 ZINC000743946558 1077226200 /nfs/dbraw/zinc/22/62/00/1077226200.db2.gz LMXNIBXAQRMFIR-CALCHBBNSA-N 1 0 400.523 2.005 20 30 HEEDRO CO[C@@H](CN1C(=O)[C@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccccc1)C(C)C ZINC000744430411 1077391578 /nfs/dbraw/zinc/39/15/78/1077391578.db2.gz YUDANBNGEIVXFO-ROUUACIJSA-N 1 0 420.579 2.357 20 30 HEEDRO NC(=[NH+]OCC(=O)NCCCc1ccccc1)c1ccc(N2CCC(O)CC2)cc1 ZINC000744442996 1077396743 /nfs/dbraw/zinc/39/67/43/1077396743.db2.gz PDJBJYHYYGGXIW-UHFFFAOYSA-N 1 0 410.518 2.034 20 30 HEEDRO NC(=[NH+]OCC(=O)NCc1ccc(Cl)cc1)c1ccc(N2CCC(O)CC2)cc1 ZINC000744446398 1077398273 /nfs/dbraw/zinc/39/82/73/1077398273.db2.gz XNEMZUPDXLQOCN-UHFFFAOYSA-N 1 0 416.909 2.254 20 30 HEEDRO C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccccc1OCC[N@@H+]1CCCC[C@H]1C ZINC000744993335 1077698129 /nfs/dbraw/zinc/69/81/29/1077698129.db2.gz JIOLWFRLOFUUGY-IAGOWNOFSA-N 1 0 417.506 2.497 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)CC1 ZINC000745363052 1077814765 /nfs/dbraw/zinc/81/47/65/1077814765.db2.gz FGBLSDRKSVEXBU-UHFFFAOYSA-N 1 0 403.548 2.391 20 30 HEEDRO CC[NH+](CC)CC1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000746520705 1079647063 /nfs/dbraw/zinc/64/70/63/1079647063.db2.gz ZLWFRDOVBAGOLA-UHFFFAOYSA-N 1 0 420.579 2.086 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)NCc2cccc(OCC(F)(F)F)c2)CC1 ZINC000772109691 1079712842 /nfs/dbraw/zinc/71/28/42/1079712842.db2.gz GFSGPIJSQLQJHR-UHFFFAOYSA-N 1 0 412.408 2.132 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)O[C@H](C)C(=O)Nc2ccc(C(=O)OC(C)C)cc2)CC1 ZINC000772110600 1079714140 /nfs/dbraw/zinc/71/41/40/1079714140.db2.gz UGHXOKDBSXVWTC-MRXNPFEDSA-N 1 0 400.475 2.467 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)CC1 ZINC000772112815 1079714196 /nfs/dbraw/zinc/71/41/96/1079714196.db2.gz AOEFNEGSLXPYTB-QFIPXVFZSA-N 1 0 414.502 2.160 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1 ZINC000772116038 1079716145 /nfs/dbraw/zinc/71/61/45/1079716145.db2.gz MRCPKWHOVVNBJY-UHFFFAOYSA-N 1 0 402.451 2.318 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)O[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000772119920 1079716922 /nfs/dbraw/zinc/71/69/22/1079716922.db2.gz HUJWWEKRNWALNR-LRYXAPPNSA-N 1 0 415.534 2.058 20 30 HEEDRO CN1c2ccccc2N(C)C1=C1C(=O)CN(C2CC[NH+]([C@@H]3CCC[C@@H]3O)CC2)C1=N ZINC000767679908 1080036814 /nfs/dbraw/zinc/03/68/14/1080036814.db2.gz OJWMFEBJLOTQHR-MOPGFXCFSA-N 1 0 409.534 2.024 20 30 HEEDRO N#Cc1cccc(CNC(=O)COC(=O)c2ccc(C[NH+]3CCC(CO)CC3)cc2)c1 ZINC000785714256 1080222535 /nfs/dbraw/zinc/22/25/35/1080222535.db2.gz YCEGZIYZOBNIIW-UHFFFAOYSA-N 1 0 421.497 2.236 20 30 HEEDRO C=C(Br)CNC(=O)C(=O)Nc1cccc(N2CC[NH+](C(C)C)CC2)c1 ZINC000768050917 1080314123 /nfs/dbraw/zinc/31/41/23/1080314123.db2.gz XQVAEZUSEJQCEX-UHFFFAOYSA-N 1 0 409.328 2.180 20 30 HEEDRO COc1ccc([C@H](CNC(=O)COC(=O)c2c[nH]c(C#N)c2)[NH+]2CCCCC2)cc1 ZINC000786901860 1080876710 /nfs/dbraw/zinc/87/67/10/1080876710.db2.gz UHSMQYONDLRWRR-FQEVSTJZSA-N 1 0 410.474 2.395 20 30 HEEDRO C#CCNS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccc(Cl)cc2)[NH+](C)C)c1 ZINC000746635730 1081008255 /nfs/dbraw/zinc/00/82/55/1081008255.db2.gz JESBUOPUMAVATN-IBGZPJMESA-N 1 0 419.934 2.284 20 30 HEEDRO C[NH+](C)[C@@H](CNC(=O)CCNC(=O)C1N=CC=CC1=O)c1cccc(C(F)(F)F)c1 ZINC000769634614 1081153823 /nfs/dbraw/zinc/15/38/23/1081153823.db2.gz RTUKBCSXLHKIEN-MJWGMMHASA-N 1 0 424.423 2.341 20 30 HEEDRO CC(C)(C)C(=O)Nc1ccc(C#C[Si](C)(C)C)nc1N1CCN2CC[NH2+]C[C@@H]2C1 ZINC001164404906 718837292 /nfs/dbraw/zinc/83/72/92/718837292.db2.gz NNODBJUMVJEBQC-GOSISDBHSA-N 1 0 413.642 2.389 20 30 HEEDRO N#Cc1cccc(-c2cc(C(F)(F)N3CCNC(=O)C34C[NH2+]C4)cnc2Cl)c1 ZINC001164413094 718879276 /nfs/dbraw/zinc/87/92/76/718879276.db2.gz AXUUEFFGNNDWBL-UHFFFAOYSA-N 1 0 403.820 2.097 20 30 HEEDRO CNC(=O)C[N@@H+]1CCCC12CCN(c1cc(C#N)c3cc([N+](=O)[O-])ccc3n1)CC2 ZINC001164690209 719751903 /nfs/dbraw/zinc/75/19/03/719751903.db2.gz VAQRGOSKXPWNSK-UHFFFAOYSA-N 1 0 408.462 2.195 20 30 HEEDRO C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@@H]2CCN3c2nc(Cl)c(C#N)cc2C#N)CC1 ZINC001164833374 720317208 /nfs/dbraw/zinc/31/72/08/720317208.db2.gz WJZPPWBQARMDTD-ROUUACIJSA-N 1 0 412.925 2.390 20 30 HEEDRO N#Cc1cnc2cnc(Cl)cc2c1N1CC[N@@H+]2C[C@@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164740294 720639677 /nfs/dbraw/zinc/63/96/77/720639677.db2.gz IKTMKGPHXIUMQE-CABCVRRESA-N 1 0 407.865 2.287 20 30 HEEDRO COCC[N@@H+]1CCO[C@H]2CN(c3c(C#N)cnc4cnc(Cl)cc43)CC[C@@H]2C1 ZINC001164855855 720839457 /nfs/dbraw/zinc/83/94/57/720839457.db2.gz VGCZWPWYSSGRFJ-KDOFPFPSSA-N 1 0 401.898 2.328 20 30 HEEDRO N#Cc1cnc2cc[nH]c(N3CC[C@@H]4[C@H](C[C@@H](Cn5cncn5)[N@@H+]4CC4CC4)C3)c1-2 ZINC001164750995 720842262 /nfs/dbraw/zinc/84/22/62/720842262.db2.gz XOFWUSIILUPRGI-IMFGXOCKSA-N 1 0 402.506 2.405 20 30 HEEDRO COc1nc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c(F)cc1C#N ZINC001164751046 720844614 /nfs/dbraw/zinc/84/46/14/720844614.db2.gz XZFPZRUEHFMKNE-JENIJYKNSA-N 1 0 411.485 2.072 20 30 HEEDRO COCC[N@@H+]1CCO[C@H]2CN(C(F)(F)c3cc(Cl)ncc3C#N)CC[C@H]2C1 ZINC001164853575 720858349 /nfs/dbraw/zinc/85/83/49/720858349.db2.gz HPYMWKCBXUHWIX-BBRMVZONSA-N 1 0 400.857 2.325 20 30 HEEDRO COCC[N@@H+]1CCO[C@H]2CN(C(F)(F)c3cnc(Cl)cc3C#N)CC[C@@H]2C1 ZINC001164854886 720867582 /nfs/dbraw/zinc/86/75/82/720867582.db2.gz LJVNIGAYXJFZJI-CJNGLKHVSA-N 1 0 400.857 2.325 20 30 HEEDRO COCC[N@@H+]1CCO[C@H]2CN(c3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)CC[C@@H]2C1 ZINC001164862998 720888295 /nfs/dbraw/zinc/88/82/95/720888295.db2.gz SEMLPRACZFRUEC-QRWLVFNGSA-N 1 0 411.462 2.188 20 30 HEEDRO CN1CC[NH+](C[C@@H]2CCC[C@]3(CCN(c4nc(Cl)c(C#N)cc4C#N)C3)O2)CC1 ZINC001164890492 721409526 /nfs/dbraw/zinc/40/95/26/721409526.db2.gz SUHGZGDYNGXOTO-GHTZIAJQSA-N 1 0 414.941 2.244 20 30 HEEDRO C=CCOc1cc(C)nc(N2CC[C@@]3(C2)CCC[C@H](C[NH+]2CCN(C)CC2)O3)n1 ZINC001164890970 721413357 /nfs/dbraw/zinc/41/33/57/721413357.db2.gz UVALXSICKHPLMG-DENIHFKCSA-N 1 0 401.555 2.115 20 30 HEEDRO CN(c1ccc(NC(=O)CCNC(=O)C2N=CC=CC2=O)cc1)C1CC[NH+](C)CC1 ZINC000746144796 1078805511 /nfs/dbraw/zinc/80/55/11/1078805511.db2.gz WVGSEARRHHNKHH-QURGRASLSA-N 1 0 411.506 2.072 20 30 HEEDRO Cc1cc(NC(=O)CCNC(=O)C2N=CC=CC2=O)ccc1OCC[NH+]1CCCC1 ZINC000746282604 1078835043 /nfs/dbraw/zinc/83/50/43/1078835043.db2.gz USSHWPAUNIEXHQ-DQRAZIAOSA-N 1 0 412.490 2.325 20 30 HEEDRO C[NH+](C)CCOc1ccc(NC(=O)CCNC(=O)C2N=CC=CC2=O)cc1Cl ZINC000746277578 1078842053 /nfs/dbraw/zinc/84/20/53/1078842053.db2.gz OMXQHMVAOPAYRI-VHEBQXMUSA-N 1 0 406.870 2.135 20 30 HEEDRO C[C@H]1CC[N@H+](CCOc2ccc(NC(=O)CCNC(=O)C3N=CC=CC3=O)cc2)C1 ZINC000746330899 1078861554 /nfs/dbraw/zinc/86/15/54/1078861554.db2.gz ABXBZNQIIXSXNK-YWBAYFEHSA-N 1 0 412.490 2.262 20 30 HEEDRO CCN1C[C@H](C)N(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)C[C@@H]1C ZINC000766364066 1078925521 /nfs/dbraw/zinc/92/55/21/1078925521.db2.gz KLUBMGOOBZJPEW-YJTAGZIMSA-N 1 0 421.567 2.446 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)N2CCN(Cc3ccc(Br)cc3)CC2)CC1 ZINC000766382631 1078932082 /nfs/dbraw/zinc/93/20/82/1078932082.db2.gz NQPSQFMMDANLPC-UHFFFAOYSA-N 1 0 404.352 2.439 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000770801833 1079024448 /nfs/dbraw/zinc/02/44/48/1079024448.db2.gz JZQNRNXZHIKRGA-SFHVURJKSA-N 1 0 406.548 2.364 20 30 HEEDRO CCOC(=O)c1cc(C#N)c(C)nc1N1CC[NH+]([C@H]2CC[C@@H](C[N+](=O)[O-])C2)CC1 ZINC001169035311 1079105246 /nfs/dbraw/zinc/10/52/46/1079105246.db2.gz KFJFZWFIBORDBN-WBVHZDCISA-N 1 0 401.467 2.006 20 30 HEEDRO CC[N@H+](CCC1CCN(C(=O)CCNC(=O)C2N=CC=CC2=O)CC1)CC1CC1 ZINC000771412914 1079311477 /nfs/dbraw/zinc/31/14/77/1079311477.db2.gz GTYQUFXPIURMBD-DQRAZIAOSA-N 1 0 402.539 2.264 20 30 HEEDRO C=CCN1CCN(C(C)C)C(=O)[C@@]12CC[N@@H+]([C@@H]1CCCN(C(=O)c3ccccc3)C1)C2 ZINC001169761609 1079399253 /nfs/dbraw/zinc/39/92/53/1079399253.db2.gz DJLSVFORHNBCHI-RDGATRHJSA-N 1 0 424.589 2.474 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@H]2CSCN2C(=O)c2ccc(Cl)cc2)CC1 ZINC000740735331 1076219875 /nfs/dbraw/zinc/21/98/75/1076219875.db2.gz AFAIDFQRGRJBOF-GOSISDBHSA-N 1 0 405.951 2.459 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc(C)c(S(=O)(=O)N(CC)CC)c2)CC1 ZINC000740735870 1076221276 /nfs/dbraw/zinc/22/12/76/1076221276.db2.gz RZMNNFFSTCVLLF-UHFFFAOYSA-N 1 0 405.564 2.243 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1 ZINC000740737074 1076221970 /nfs/dbraw/zinc/22/19/70/1076221970.db2.gz AQTHCDOEIFQQNY-JOCHJYFZSA-N 1 0 404.514 2.027 20 30 HEEDRO COCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cc(C)cc(C)c1 ZINC000741453555 1076538440 /nfs/dbraw/zinc/53/84/40/1076538440.db2.gz FBDYAAFBDNWOMP-SFHVURJKSA-N 1 0 420.579 2.339 20 30 HEEDRO C#CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cc(C)ccc1C ZINC000741454522 1076538738 /nfs/dbraw/zinc/53/87/38/1076538738.db2.gz JTTMFUGGMWALHV-GOSISDBHSA-N 1 0 400.548 2.326 20 30 HEEDRO C#CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1Cl ZINC000741454577 1076538785 /nfs/dbraw/zinc/53/87/85/1076538785.db2.gz KGMFXGFKRCKEFR-MRXNPFEDSA-N 1 0 406.939 2.363 20 30 HEEDRO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccc(C(F)(F)F)cc2)NC1=O ZINC000743277123 1077015355 /nfs/dbraw/zinc/01/53/55/1077015355.db2.gz ISPGAUBIJLOHIG-CYBMUJFWSA-N 1 0 402.442 2.383 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)NCC1([NH+]2CCSCC2)CCCC1 ZINC000743884072 1077173511 /nfs/dbraw/zinc/17/35/11/1077173511.db2.gz PYPHWBZCGWDPCF-UHFFFAOYSA-N 1 0 419.522 2.254 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)N[C@@H]1CC[N@@H+](CCCOCC)C[C@@H]1C ZINC000743915114 1077194335 /nfs/dbraw/zinc/19/43/35/1077194335.db2.gz ZTPDRAFYRGMMKQ-FUHWJXTLSA-N 1 0 419.497 2.029 20 30 HEEDRO COCC[N@@H+]1CC[C@@H](NC(=O)C(=O)Nc2ccc([C@H](C#N)c3ccccc3)cc2)C1 ZINC000743919983 1077243458 /nfs/dbraw/zinc/24/34/58/1077243458.db2.gz QPDWIAGQTPJIME-NHCUHLMSSA-N 1 0 406.486 2.117 20 30 HEEDRO NC(=[NH+]OCC(=O)N(C1CC1)C1CCCC1)c1ccc(N2CCC(O)CC2)cc1 ZINC000744442494 1077396990 /nfs/dbraw/zinc/39/69/90/1077396990.db2.gz HZEAWDOETSYVGQ-UHFFFAOYSA-N 1 0 400.523 2.218 20 30 HEEDRO C[C@H](NC(=O)CO[NH+]=C(N)c1ccc(N2CCC(O)CC2)cc1)c1cccs1 ZINC000744445614 1077397979 /nfs/dbraw/zinc/39/79/79/1077397979.db2.gz AIPKZKADJHWHSJ-AWEZNQCLSA-N 1 0 402.520 2.224 20 30 HEEDRO C=C(C)[C@@H]1OCCC[C@@H]1C(=O)N1[C@@H]2CC[C@H]1[C@H](NC(=O)C[N@@H+]1CCC(C)(C)C1)C2 ZINC001006307579 1077821096 /nfs/dbraw/zinc/82/10/96/1077821096.db2.gz AQOZPLXIZQVRLN-IYWGDAJJSA-N 1 0 403.567 2.338 20 30 HEEDRO N#Cc1c2c(n(C[C@@H]3CCCO3)c1NC(=O)C[NH2+][C@@H](CCO)C1CC1)CCCC2 ZINC000771800411 1079513339 /nfs/dbraw/zinc/51/33/39/1079513339.db2.gz OAEIMTRUYXUUNT-LPHOPBHVSA-N 1 0 400.523 2.107 20 30 HEEDRO CN(CCN1CC[NH+](Cc2ccccc2)CC1)C(=O)C#Cc1ccc2c(c1)OCO2 ZINC000804344449 1079579676 /nfs/dbraw/zinc/57/96/76/1079579676.db2.gz RWHZDADXDUQQSU-UHFFFAOYSA-N 1 0 405.498 2.043 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N[C@H](C)c2cc(OC)c(OC)cc2C)CC1 ZINC000772116201 1079716224 /nfs/dbraw/zinc/71/62/24/1079716224.db2.gz NYZYHIGDAKTXKA-MRXNPFEDSA-N 1 0 402.491 2.078 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)CC1 ZINC000772132502 1079721460 /nfs/dbraw/zinc/72/14/60/1079721460.db2.gz DNDKFNTUMVRBSV-UHFFFAOYSA-N 1 0 406.404 2.062 20 30 HEEDRO N#CCOc1cc(F)ccc1NC(=O)C(=O)NCC1CCN(c2cc[nH+]cc2)CC1 ZINC000772360921 1079817722 /nfs/dbraw/zinc/81/77/22/1079817722.db2.gz IVAUXIOXIHZXKW-UHFFFAOYSA-N 1 0 411.437 2.094 20 30 HEEDRO COc1cc(S(=O)(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)cnc1Cl ZINC000767707436 1080057427 /nfs/dbraw/zinc/05/74/27/1080057427.db2.gz PZSOLJBXRQGCGA-UHFFFAOYSA-N 1 0 408.911 2.368 20 30 HEEDRO C=CCn1c(CC[NH+]2CCCCC2)nn(CN2CCOC3(CCOCC3)C2)c1=S ZINC000767792005 1080096763 /nfs/dbraw/zinc/09/67/63/1080096763.db2.gz IYEWBPDEEREBLJ-UHFFFAOYSA-N 1 0 421.611 2.467 20 30 HEEDRO CCOc1ccnc(N2CCC[N@H+](Cn3c(C)nnc3-c3cccc(C#N)c3)CC2)n1 ZINC000767795461 1080098642 /nfs/dbraw/zinc/09/86/42/1080098642.db2.gz BPNMBLPUPXQIQM-UHFFFAOYSA-N 1 0 418.505 2.484 20 30 HEEDRO C=CCn1c(CC[NH+]2CCCCC2)nn(CN2CCO[C@]3(CCOC3)C2)c1=S ZINC000768898121 1080837752 /nfs/dbraw/zinc/83/77/52/1080837752.db2.gz FAFGJBOUHFISLD-HXUWFJFHSA-N 1 0 407.584 2.077 20 30 HEEDRO CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3ccc(C#N)o3)C2)CC1 ZINC000769026585 1080889461 /nfs/dbraw/zinc/88/94/61/1080889461.db2.gz XJWYEQCATFQKSF-MRXNPFEDSA-N 1 0 402.495 2.443 20 30 HEEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCC[N@H+](C)Cc1ccc(F)cc1 ZINC000769113017 1080939537 /nfs/dbraw/zinc/93/95/37/1080939537.db2.gz GSRQUMJFOAAOJN-HNNXBMFYSA-N 1 0 419.478 2.039 20 30 HEEDRO C#CCN(C(=O)C(=O)NCc1ccc(C[NH+]2C[C@H](C)O[C@@H](C)C2)cc1)C1CCCC1 ZINC000787156202 1081032245 /nfs/dbraw/zinc/03/22/45/1081032245.db2.gz GDTXPRSJWMSDQI-OALUTQOASA-N 1 0 411.546 2.316 20 30 HEEDRO CSc1nc(C)c(C#N)c(N(CC[NH3+])S(=O)(=O)c2cccc3cnccc32)n1 ZINC001170071556 1081095201 /nfs/dbraw/zinc/09/52/01/1081095201.db2.gz WKIKSPWSKRDZRE-UHFFFAOYSA-N 1 0 414.516 2.081 20 30 HEEDRO C[NH+](C)CCOc1ccc2[nH]c(C(=O)NCC#Cc3ccc(C(=O)NO)cc3)cc2c1 ZINC000043132290 571314182 /nfs/dbraw/zinc/31/41/82/571314182.db2.gz OHUCIUMMEAYVKS-UHFFFAOYSA-N 1 0 420.469 2.009 20 30 HEEDRO N#Cc1ccc(-c2cc(C(F)(F)N3C[C@H]4C[NH2+]C[C@@]4(CO)C3)c(Cl)nn2)cc1 ZINC001164408287 718854735 /nfs/dbraw/zinc/85/47/35/718854735.db2.gz RWTZBWIZPWDHRV-KDOFPFPSSA-N 1 0 405.836 2.232 20 30 HEEDRO Cn1nnc2c1CCN(c1nccc3ccc(C#N)cc31)[C@H]2COCC[NH+]1CCCC1 ZINC001164715398 720177933 /nfs/dbraw/zinc/17/79/33/720177933.db2.gz ARAYSTPSMNYTNY-NRFANRHFSA-N 1 0 417.517 2.451 20 30 HEEDRO CCc1nc(C#N)c(C#N)nc1N1CC[C@@H]2[C@@H](C[C@H](Cn3cccn3)[N@@H+]2C(C)C)C1 ZINC001164837188 720637738 /nfs/dbraw/zinc/63/77/38/720637738.db2.gz HNEAUCAKPFDWMH-CSODHUTKSA-N 1 0 404.522 2.357 20 30 HEEDRO CC(C)(C)C(=O)Nc1ccc(C#N)nc1N1CC[N@@H+]2C[C@H](Oc3cncnc3)C[C@H]2C1 ZINC001164741105 720737347 /nfs/dbraw/zinc/73/73/47/720737347.db2.gz MCPRUWUURJKHHZ-DLBZAZTESA-N 1 0 421.505 2.070 20 30 HEEDRO N#Cc1cc(N2CC[N@@H+]3C[C@@H](Oc4cncnc4)C[C@H]3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001164749933 720802004 /nfs/dbraw/zinc/80/20/04/720802004.db2.gz UVAULAUWNUMHRN-IRXDYDNUSA-N 1 0 417.429 2.147 20 30 HEEDRO N#Cc1cnc2cc[nH]c(N3CC[C@@H]4[C@@H](C[C@@H](Cn5cncn5)[N@@H+]4CC4CC4)C3)c1-2 ZINC001164750996 720842428 /nfs/dbraw/zinc/84/24/28/720842428.db2.gz XOFWUSIILUPRGI-XKGZKEIXSA-N 1 0 402.506 2.405 20 30 HEEDRO N#Cc1cc2nc(N3CC[C@@H]4[C@H](C[C@H](Cn5cncn5)[N@@H+]4CC4CC4)C3)ccc2[nH]1 ZINC001164742460 720844366 /nfs/dbraw/zinc/84/43/66/720844366.db2.gz GPVFAAWDUVEJNT-HGHGUNKESA-N 1 0 402.506 2.405 20 30 HEEDRO CCOC(=O)c1cc(C)nc(N2C[C@@H]3CC[N@H+](Cc4cnn(C)c4)C[C@H]3C2)c1C#N ZINC001164764286 721101399 /nfs/dbraw/zinc/10/13/99/721101399.db2.gz HDQHSFLOKAKMAJ-ROUUACIJSA-N 1 0 408.506 2.130 20 30 HEEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3cc(C#N)c4ccccc4n3)CC2)C1 ZINC001164872936 721285161 /nfs/dbraw/zinc/28/51/61/721285161.db2.gz IPCBZBGFAFJKQM-UHFFFAOYSA-N 1 0 407.518 2.113 20 30 HEEDRO CN1CC[NH+](C[C@@H]2CCC[C@@]3(CCN(c4ncnc5ccc(C#N)cc54)C3)O2)CC1 ZINC001164894553 721392895 /nfs/dbraw/zinc/39/28/95/721392895.db2.gz YZOFHUOLPHAAEB-CVDCTZTESA-N 1 0 406.534 2.267 20 30 HEEDRO CN1CC[NH+](C[C@H]2CCC[C@@]3(CCN(c4nc(Cl)c(C#N)cc4C#N)C3)O2)CC1 ZINC001164890502 721409247 /nfs/dbraw/zinc/40/92/47/721409247.db2.gz SUHGZGDYNGXOTO-NQIIRXRSSA-N 1 0 414.941 2.244 20 30 HEEDRO C#C[C@@H](C)[N@@H+](C)CCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 ZINC000769962227 1078654799 /nfs/dbraw/zinc/65/47/99/1078654799.db2.gz CMPSCWIMYHBMCO-MRXNPFEDSA-N 1 0 407.536 2.152 20 30 HEEDRO N#CCOc1ccc(CNC(=O)C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)cc1 ZINC000770008211 1078684710 /nfs/dbraw/zinc/68/47/10/1078684710.db2.gz UGCHCSXANKNPDQ-UHFFFAOYSA-N 1 0 406.486 2.482 20 30 HEEDRO CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)N2CC[C@H]3CC[C@@H](C2)[N@@H+]3C)c1 ZINC000746025495 1078741878 /nfs/dbraw/zinc/74/18/78/1078741878.db2.gz OWTDCRFWSHGBIK-FBILQTODSA-N 1 0 419.551 2.200 20 30 HEEDRO C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC[NH3+])c1 ZINC000746275317 1078841717 /nfs/dbraw/zinc/84/17/17/1078841717.db2.gz ZSMKQXNBELORLL-UHFFFAOYSA-N 1 0 423.922 2.418 20 30 HEEDRO C[NH+](C)[C@H]1Cc2ccccc2N(CN2CC(=O)N(Cc3ccccc3C#N)C2=O)C1 ZINC000766341512 1078857357 /nfs/dbraw/zinc/85/73/57/1078857357.db2.gz UVZTWZFARUARIW-FQEVSTJZSA-N 1 0 403.486 2.273 20 30 HEEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCCC[N@H+](C)Cc1ccccc1 ZINC000766400765 1078953709 /nfs/dbraw/zinc/95/37/09/1078953709.db2.gz PIEKGOLXNCJEGH-KRWDZBQOSA-N 1 0 415.515 2.290 20 30 HEEDRO N#CCn1cc(NC(=O)C(=O)N2CC[N@H+](Cc3ccccc3)C3(CCCCC3)C2)cn1 ZINC000746436120 1078956265 /nfs/dbraw/zinc/95/62/65/1078956265.db2.gz UNWXLWKOJIBGKD-UHFFFAOYSA-N 1 0 420.517 2.392 20 30 HEEDRO N#CCOc1cc(F)ccc1NC(=O)C(=O)N1CC[C@@H]2[C@H](CCC[N@@H+]2C2CC2)C1 ZINC000746453110 1078980578 /nfs/dbraw/zinc/98/05/78/1078980578.db2.gz MZAWLWUMMLNKGJ-RDTXWAMCSA-N 1 0 400.454 2.142 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)[C@@H](C)NC(=O)c1cc2c(C)nn(C)c2s1 ZINC000770791501 1079017997 /nfs/dbraw/zinc/01/79/97/1079017997.db2.gz JTEZTLPVCKTVKP-DZGCQCFKSA-N 1 0 404.536 2.338 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O ZINC000770793120 1079019241 /nfs/dbraw/zinc/01/92/41/1079019241.db2.gz RNAVLSWYABUNGZ-WMZOPIPTSA-N 1 0 412.486 2.352 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)CN1C(=O)c2ccc(Br)cc2C1=O ZINC000770803338 1079024927 /nfs/dbraw/zinc/02/49/27/1079024927.db2.gz SZKLRAHRIBVHQS-CYBMUJFWSA-N 1 0 421.291 2.322 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1cn([C@@H]2CCS(=O)(=O)C2)nc1C(C)C ZINC000770804108 1079025597 /nfs/dbraw/zinc/02/55/97/1079025597.db2.gz AQKDVZWOKHIUIA-DLBZAZTESA-N 1 0 409.552 2.257 20 30 HEEDRO COc1ccc(CN2CC[C@H]([NH+]3CCN(c4cc(C#N)ccn4)CC3)CC2=O)cc1 ZINC001168944632 1079082214 /nfs/dbraw/zinc/08/22/14/1079082214.db2.gz PPQCVCYVWBDUKX-FQEVSTJZSA-N 1 0 405.502 2.275 20 30 HEEDRO C[C@@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[N@H+](CCC#N)C1CCCC1 ZINC001169201277 1079183484 /nfs/dbraw/zinc/18/34/84/1079183484.db2.gz ILSXQRJWXXHENN-INIZCTEOSA-N 1 0 400.527 2.151 20 30 HEEDRO N#Cc1ccccc1CN1C(=O)CN(CN2CCC[N@H+](Cc3ccccc3)CC2)C1=O ZINC000738025616 1075952594 /nfs/dbraw/zinc/95/25/94/1075952594.db2.gz YCCRZMJYIVCJJH-UHFFFAOYSA-N 1 0 417.513 2.488 20 30 HEEDRO C[N@@H+](CCC(=O)Nc1ccccc1C#N)CCN1CCN(C(=O)OC(C)(C)C)CC1 ZINC000738329180 1075982496 /nfs/dbraw/zinc/98/24/96/1075982496.db2.gz MFMFBXWOHCHENW-UHFFFAOYSA-N 1 0 415.538 2.371 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)CC1 ZINC000740735643 1076221306 /nfs/dbraw/zinc/22/13/06/1076221306.db2.gz KGHLGJJCZHDKDG-UHFFFAOYSA-N 1 0 403.548 2.079 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1 ZINC000740738017 1076222077 /nfs/dbraw/zinc/22/20/77/1076222077.db2.gz QXWGXQJPDCHKRC-UHFFFAOYSA-N 1 0 417.575 2.387 20 30 HEEDRO COCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cc(C)cc(C)c1 ZINC000741453553 1076538369 /nfs/dbraw/zinc/53/83/69/1076538369.db2.gz FBDYAAFBDNWOMP-GOSISDBHSA-N 1 0 420.579 2.339 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(Cl)cc1 ZINC000741453642 1076538413 /nfs/dbraw/zinc/53/84/13/1076538413.db2.gz GRZJVGYDMGEKDP-INIZCTEOSA-N 1 0 406.939 2.363 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1Cl ZINC000741454576 1076538715 /nfs/dbraw/zinc/53/87/15/1076538715.db2.gz KGMFXGFKRCKEFR-INIZCTEOSA-N 1 0 406.939 2.363 20 30 HEEDRO C#CCCCN1C(=O)[C@@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccccc1C ZINC000742212475 1076799668 /nfs/dbraw/zinc/79/96/68/1076799668.db2.gz QQEDUOYCYFAUDJ-GOSISDBHSA-N 1 0 400.548 2.408 20 30 HEEDRO C[C@H](CC(=O)NCCCC[N@@H+]1CCCC[C@H]1C)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742545133 1076850546 /nfs/dbraw/zinc/85/05/46/1076850546.db2.gz VXJUCCBABYBGNV-IAGOWNOFSA-N 1 0 420.579 2.275 20 30 HEEDRO CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CC[C@H]([NH+](CC)CC)C1 ZINC000742902049 1076895019 /nfs/dbraw/zinc/89/50/19/1076895019.db2.gz VSARPTURGBWBTF-WMZOPIPTSA-N 1 0 420.579 2.227 20 30 HEEDRO CC[NH+](CC)[C@H]1CCN(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)C1 ZINC000743110528 1076958966 /nfs/dbraw/zinc/95/89/66/1076958966.db2.gz QYMGJJFQJBEWMH-XENKUQMPSA-N 1 0 421.567 2.447 20 30 HEEDRO CC[NH+](CC)[C@H]1CCN(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)C1 ZINC000743113698 1076961094 /nfs/dbraw/zinc/96/10/94/1076961094.db2.gz HSQILNUXNPPEQA-UBZKEQBWSA-N 1 0 421.567 2.447 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2cc(C3CC3)nc3c2c(=O)[nH]c(=O)n3CCC)CC1 ZINC000743489606 1077060506 /nfs/dbraw/zinc/06/05/06/1077060506.db2.gz IEWVRDYQYITZEC-UHFFFAOYSA-N 1 0 423.517 2.002 20 30 HEEDRO CCCN1C(=O)[C@H](CC(=O)NCC[NH+](C)C)SC1=Nc1cccc(OCC)c1 ZINC000743736133 1077105125 /nfs/dbraw/zinc/10/51/25/1077105125.db2.gz NSGUECIZLRBLQX-KRWDZBQOSA-N 1 0 406.552 2.495 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)NC[C@H](c1cccc(OC)c1)[NH+](C)C ZINC000743876843 1077158825 /nfs/dbraw/zinc/15/88/25/1077158825.db2.gz IZGKAYRIXPWRQI-LJQANCHMSA-N 1 0 413.449 2.204 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)NCc1ccc(OCC[NH+](C)C)cc1 ZINC000743889161 1077183683 /nfs/dbraw/zinc/18/36/83/1077183683.db2.gz GUKUGFFKFUOJGK-UHFFFAOYSA-N 1 0 413.449 2.033 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)N[C@H]1CC[N@@H+](CCCOCC)C[C@@H]1C ZINC000743913874 1077193121 /nfs/dbraw/zinc/19/31/21/1077193121.db2.gz MVXDPHWOFIBVPT-WMZOPIPTSA-N 1 0 419.497 2.029 20 30 HEEDRO N#Cc1cccc(OCC(=O)N2CCC(C(=O)NCCC[NH+]3CCCCC3)CC2)c1 ZINC000744447341 1077398167 /nfs/dbraw/zinc/39/81/67/1077398167.db2.gz AVOUYACGCQYDAR-UHFFFAOYSA-N 1 0 412.534 2.168 20 30 HEEDRO N#Cc1c2c(n(C[C@@H]3CCCO3)c1NC(=O)C[NH2+][C@H](CCO)C1CC1)CCCC2 ZINC000771800412 1079513383 /nfs/dbraw/zinc/51/33/83/1079513383.db2.gz OAEIMTRUYXUUNT-QFBILLFUSA-N 1 0 400.523 2.107 20 30 HEEDRO C=CCNS(=O)(=O)c1cc(C(=O)N2CCC(C[NH+](CC)CC)CC2)ccc1F ZINC000746519414 1079590524 /nfs/dbraw/zinc/59/05/24/1079590524.db2.gz BEQOLLWOYIXISW-UHFFFAOYSA-N 1 0 411.543 2.484 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)cc2)CC1 ZINC000772134453 1079722800 /nfs/dbraw/zinc/72/28/00/1079722800.db2.gz UHBCFGGKESELAY-ROUUACIJSA-N 1 0 413.518 2.127 20 30 HEEDRO C=C(Cl)CNC(=O)C(=O)Nc1c(C)cnn1[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000772226530 1079749813 /nfs/dbraw/zinc/74/98/13/1079749813.db2.gz ADXTXKBRILAPLJ-KRWDZBQOSA-N 1 0 401.898 2.446 20 30 HEEDRO CN1c2ccccc2N(C)C1=C1C(=O)CN(C2CC[NH+]([C@H]3CCC[C@H]3O)CC2)C1=N ZINC000767679918 1080036753 /nfs/dbraw/zinc/03/67/53/1080036753.db2.gz OJWMFEBJLOTQHR-RBUKOAKNSA-N 1 0 409.534 2.024 20 30 HEEDRO CS(=O)(=O)Nc1ccc(N2CC[NH+](Cc3ccc(OCC#N)cc3)CC2)cc1 ZINC000767747921 1080065782 /nfs/dbraw/zinc/06/57/82/1080065782.db2.gz XKFSHBZLGIBOAS-UHFFFAOYSA-N 1 0 400.504 2.283 20 30 HEEDRO CC(C)(C)OC(=O)N1C[C@@H]([NH+]2CCC(S)CC2)C[C@H]1C(=O)N1CCSC1 ZINC001170048083 1080075561 /nfs/dbraw/zinc/07/55/61/1080075561.db2.gz KWDOTFPKDXTIPK-ZFWWWQNUSA-N 1 0 401.598 2.292 20 30 HEEDRO CCCc1c(NC(=O)C(=O)NCC[N@@H+]2CCC[C@H]2C)cnn1-c1cccc(C#N)c1 ZINC000785986287 1080347669 /nfs/dbraw/zinc/34/76/69/1080347669.db2.gz ABACVUKAXWJSFY-MRXNPFEDSA-N 1 0 408.506 2.235 20 30 HEEDRO C=CCNC(=O)NC(=O)[C@H](C)[NH+]1CCC(CNC(=O)OCc2ccccc2)CC1 ZINC000786105202 1080398875 /nfs/dbraw/zinc/39/88/75/1080398875.db2.gz OEICDFQBZMSVQB-INIZCTEOSA-N 1 0 402.495 2.025 20 30 HEEDRO N#Cc1ccc(NC(=O)C(=O)NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)cc1 ZINC000769023597 1080887573 /nfs/dbraw/zinc/88/75/73/1080887573.db2.gz JODHLCNVPBJPSL-UHFFFAOYSA-N 1 0 417.513 2.345 20 30 HEEDRO C#CCNC(=O)C1CC[NH+](Cc2ccc(OCCN3CCOCC3)c(Cl)c2)CC1 ZINC000769025398 1080888992 /nfs/dbraw/zinc/88/89/92/1080888992.db2.gz NLHIGXSFYFWNTE-UHFFFAOYSA-N 1 0 419.953 2.012 20 30 HEEDRO N#Cc1ccc(NCC(=O)NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)nc1 ZINC000769163628 1080980878 /nfs/dbraw/zinc/98/08/78/1080980878.db2.gz CTWYRLIKLNIPMU-UHFFFAOYSA-N 1 0 404.518 2.214 20 30 HEEDRO C=CCn1c(-c2cnccn2)nn(CN2CCO[C@@H]3C[C@@H]([NH+](C)C)CC[C@H]32)c1=S ZINC000746636428 1081007776 /nfs/dbraw/zinc/00/77/76/1081007776.db2.gz BFZFUEPLLDIUMI-CGTJXYLNSA-N 1 0 415.567 2.198 20 30 HEEDRO CCCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NC1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000787106238 1081017687 /nfs/dbraw/zinc/01/76/87/1081017687.db2.gz NIQRQJDOGDUJKD-OAQYLSRUSA-N 1 0 412.534 2.056 20 30 HEEDRO CC(C)(C)NS(=O)(=O)c1ccc(N=NC2CCOC[C@H]2C[NH+]2CCCCC2)nc1 ZINC000787152153 1081032272 /nfs/dbraw/zinc/03/22/72/1081032272.db2.gz QXFUETIYENTQJE-MRXNPFEDSA-N 1 0 423.583 2.449 20 30 HEEDRO Cn1nnc2c1CCN(c1cc(C#N)c3ccccc3n1)[C@@H]2COCC[NH+]1CCCC1 ZINC001164716659 720196332 /nfs/dbraw/zinc/19/63/32/720196332.db2.gz RBBXKBJAERHUJX-OAQYLSRUSA-N 1 0 417.517 2.451 20 30 HEEDRO COc1nc(N2CC[C@H]3[C@@H]2CCC(=O)N3CC2CC[NH+](C)CC2)c(F)cc1C#N ZINC001164831321 720335192 /nfs/dbraw/zinc/33/51/92/720335192.db2.gz QVAMZGIESSGSAP-ROUUACIJSA-N 1 0 401.486 2.012 20 30 HEEDRO N#Cc1cc2nc(N3CC[C@@H]4[C@@H](C[C@H](Cn5cncn5)[N@@H+]4CC4CC4)C3)ccc2[nH]1 ZINC001164742462 720844479 /nfs/dbraw/zinc/84/44/79/720844479.db2.gz GPVFAAWDUVEJNT-YRISNDGFSA-N 1 0 402.506 2.405 20 30 HEEDRO N#Cc1cc2c(nc1N1CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C1)CCC2 ZINC001164739539 720847378 /nfs/dbraw/zinc/84/73/78/720847378.db2.gz AZVCASGNYNKSAB-KCZVDYSFSA-N 1 0 403.534 2.413 20 30 HEEDRO N#Cc1cnc(N2CC[C@@]3(C2)C[N@H+](CC2CC2)C[C@@H]3COCc2cccnc2)cn1 ZINC001164748433 720876485 /nfs/dbraw/zinc/87/64/85/720876485.db2.gz DTDNHBNMQDYTGY-OFNKIYASSA-N 1 0 404.518 2.498 20 30 HEEDRO N#Cc1cnc(N2CC[C@]3(C2)C[N@H+](CC2CC2)C[C@@H]3COCc2cccnc2)cn1 ZINC001164748429 720876678 /nfs/dbraw/zinc/87/66/78/720876678.db2.gz DTDNHBNMQDYTGY-NFBKMPQASA-N 1 0 404.518 2.498 20 30 HEEDRO C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)c1 ZINC000769777953 1078552435 /nfs/dbraw/zinc/55/24/35/1078552435.db2.gz KUUPJPCAESVXPX-UHFFFAOYSA-N 1 0 411.527 2.489 20 30 HEEDRO C[NH+](C)CC#CCNC(=O)N[C@@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O ZINC001671065604 1078667444 /nfs/dbraw/zinc/66/74/44/1078667444.db2.gz JBPOGCNVNJEOLC-QGZVFWFLSA-N 1 0 410.440 2.061 20 30 HEEDRO COc1ccc(CNC(=O)C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)cc1C#N ZINC000770032388 1078697236 /nfs/dbraw/zinc/69/72/36/1078697236.db2.gz LVPPGLREHGJFDX-UHFFFAOYSA-N 1 0 406.486 2.460 20 30 HEEDRO C[NH+](C)[C@H]1Cc2ccccc2N(CN2CC(=O)N(Cc3ccc(C#N)cc3)C2=O)C1 ZINC000766336849 1078700374 /nfs/dbraw/zinc/70/03/74/1078700374.db2.gz BRVBPYUCCXBEBP-FQEVSTJZSA-N 1 0 403.486 2.273 20 30 HEEDRO CC[NH+]1CCN(c2ccc(CNC(=O)C(=O)Nc3cccc(C#N)c3C)cc2F)CC1 ZINC000770259747 1078793397 /nfs/dbraw/zinc/79/33/97/1078793397.db2.gz IINDOTJLGBDFBY-UHFFFAOYSA-N 1 0 423.492 2.403 20 30 HEEDRO Cc1cc(NC(=O)CCNC(=O)C2N=CC=CC2=O)ccc1OCC[NH+]1CCCC1 ZINC000746282606 1078835055 /nfs/dbraw/zinc/83/50/55/1078835055.db2.gz USSHWPAUNIEXHQ-QURGRASLSA-N 1 0 412.490 2.325 20 30 HEEDRO CC(C)[NH+](CCCNC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21)C(C)C ZINC000746343527 1078867704 /nfs/dbraw/zinc/86/77/04/1078867704.db2.gz FTXKEYORLYNNLT-INIZCTEOSA-N 1 0 408.568 2.129 20 30 HEEDRO Cc1ccc(C=c2sc(=C(C#N)C#N)n(CC(C)(C)C[NH+](C)C)c2=O)cc1Cl ZINC000766607530 1079176521 /nfs/dbraw/zinc/17/65/21/1079176521.db2.gz YVOOCOAZJGODIC-UHFFFAOYSA-N 1 0 414.962 2.486 20 30 HEEDRO C[C@@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[NH2+]C1(c2ccc(C#N)cc2)CC1 ZINC001169177232 1079191138 /nfs/dbraw/zinc/19/11/38/1079191138.db2.gz QOOMGBVZJYYCSG-INIZCTEOSA-N 1 0 420.517 2.143 20 30 HEEDRO C=C(Br)CNC(=O)N1CCN(c2ccccc2OCC[NH+](C)C)CC1 ZINC000738460154 1076003587 /nfs/dbraw/zinc/00/35/87/1076003587.db2.gz IKJGMHLTUJOCFS-UHFFFAOYSA-N 1 0 411.344 2.367 20 30 HEEDRO Cc1ccc(NC(=O)C(=O)NCc2ccc(OCC#N)cc2)c(OCC[NH+](C)C)c1 ZINC000739081021 1076039741 /nfs/dbraw/zinc/03/97/41/1076039741.db2.gz NYPJRDOTUWXSSE-UHFFFAOYSA-N 1 0 410.474 2.093 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)CC1 ZINC000740736470 1076220584 /nfs/dbraw/zinc/22/05/84/1076220584.db2.gz VSTFDFIOIQEQKZ-UHFFFAOYSA-N 1 0 423.604 2.069 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@H](CCC)NC(=O)NCc2ccc(F)cc2)CC1 ZINC000740739132 1076229197 /nfs/dbraw/zinc/22/91/97/1076229197.db2.gz WPGTWZONNWGBEA-FQEVSTJZSA-N 1 0 402.514 2.398 20 30 HEEDRO CCO[C@@H]1C[C@H](O)C12CC[NH+](Cc1cc(=O)n3c4ccccc4[nH]c3c1C#N)CC2 ZINC000741254577 1076445260 /nfs/dbraw/zinc/44/52/60/1076445260.db2.gz HENOCFOTDGHECZ-FFZOFVMBSA-N 1 0 406.486 2.476 20 30 HEEDRO C=CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(OC)c(F)c1 ZINC000741448776 1076532663 /nfs/dbraw/zinc/53/26/63/1076532663.db2.gz FULCEWUIGPVZDC-QGZVFWFLSA-N 1 0 422.526 2.410 20 30 HEEDRO C=CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1OC ZINC000741448602 1076532743 /nfs/dbraw/zinc/53/27/43/1076532743.db2.gz BZIBYSRNZUDPMF-QGZVFWFLSA-N 1 0 404.536 2.271 20 30 HEEDRO CCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc2c(c1)OCO2 ZINC000741448669 1076532810 /nfs/dbraw/zinc/53/28/10/1076532810.db2.gz CTVKKWOMTYRPMF-KRWDZBQOSA-N 1 0 420.535 2.215 20 30 HEEDRO C#CCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(F)cc1F ZINC000741450154 1076533082 /nfs/dbraw/zinc/53/30/82/1076533082.db2.gz SOZMCPWPYYJHOL-QGZVFWFLSA-N 1 0 422.501 2.378 20 30 HEEDRO C#CCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cccc(C)c1 ZINC000741457440 1076535341 /nfs/dbraw/zinc/53/53/41/1076535341.db2.gz UKHDLQDJDZEBTC-GOSISDBHSA-N 1 0 400.548 2.408 20 30 HEEDRO C#CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(C)cc1C ZINC000741453104 1076538050 /nfs/dbraw/zinc/53/80/50/1076538050.db2.gz ATWRJIJOSWTBJO-GOSISDBHSA-N 1 0 400.548 2.326 20 30 HEEDRO COCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(C)c(C)c1 ZINC000741452373 1076538073 /nfs/dbraw/zinc/53/80/73/1076538073.db2.gz GFBPPVSEHREYEL-GOSISDBHSA-N 1 0 420.579 2.339 20 30 HEEDRO C#CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(Cl)cc1 ZINC000741453643 1076538384 /nfs/dbraw/zinc/53/83/84/1076538384.db2.gz GRZJVGYDMGEKDP-MRXNPFEDSA-N 1 0 406.939 2.363 20 30 HEEDRO C#CCCCN1C(=O)[C@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccc(C)cc1 ZINC000742214925 1076800255 /nfs/dbraw/zinc/80/02/55/1076800255.db2.gz NMPJSVBCEAGEJL-SFHVURJKSA-N 1 0 400.548 2.408 20 30 HEEDRO COc1ccc(C[NH2+]Cc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1C#N ZINC000742368517 1076830997 /nfs/dbraw/zinc/83/09/97/1076830997.db2.gz CDNWDBUZIVJTRL-LJQANCHMSA-N 1 0 415.515 2.314 20 30 HEEDRO C[C@H](CC(=O)Nc1cccc(C[NH+](C)C)c1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742533449 1076848321 /nfs/dbraw/zinc/84/83/21/1076848321.db2.gz NRCBRSLWYWNSHO-CQSZACIVSA-N 1 0 400.504 2.204 20 30 HEEDRO C[C@@H](CC(=O)NCCCC[NH+]1CCC(C)CC1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742543624 1076850401 /nfs/dbraw/zinc/85/04/01/1076850401.db2.gz IWSCGPXQUWCSMU-KRWDZBQOSA-N 1 0 420.579 2.132 20 30 HEEDRO C[C@@H](CC(=O)N1CC[NH+](CCC(C)(C)C)CC1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742568655 1076852250 /nfs/dbraw/zinc/85/22/50/1076852250.db2.gz CNUMABBPRNZWBJ-INIZCTEOSA-N 1 0 420.579 2.084 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)N2CCN(C(=O)Cc3cccc(Cl)c3)[C@H](C)C2)CC1 ZINC000742842983 1076886164 /nfs/dbraw/zinc/88/61/64/1076886164.db2.gz ZFWHIUOYDHUZBV-QGZVFWFLSA-N 1 0 401.938 2.287 20 30 HEEDRO CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CC[C@@H](C[N@H+](C)CC)C1 ZINC000742911331 1076891144 /nfs/dbraw/zinc/89/11/44/1076891144.db2.gz OOFNSYICCOTKDW-WMZOPIPTSA-N 1 0 420.579 2.084 20 30 HEEDRO C[NH+]1CCN(CCOc2ccc(NC(=O)Cc3ccc(OCC#N)cc3)cc2)CC1 ZINC000742898478 1076894231 /nfs/dbraw/zinc/89/42/31/1076894231.db2.gz WMRAYPRXCFRUEI-UHFFFAOYSA-N 1 0 408.502 2.396 20 30 HEEDRO CCC[NH+]1CCC(NC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)CC1 ZINC000743108865 1076957343 /nfs/dbraw/zinc/95/73/43/1076957343.db2.gz FTZIWMPJOPDEJL-FCDQGJHFSA-N 1 0 421.567 2.495 20 30 HEEDRO C[C@@H]1C[C@@H](N(C)C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)CC[N@@H+]1C ZINC000743109221 1076957625 /nfs/dbraw/zinc/95/76/25/1076957625.db2.gz RLZTZEOHHAGRJW-RIMSMWBASA-N 1 0 421.567 2.446 20 30 HEEDRO CC(C)[N@@H+]1CC[C@H](CNC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)C1 ZINC000743359380 1077032007 /nfs/dbraw/zinc/03/20/07/1077032007.db2.gz TYVGSNNSECTLPG-IHIJCHFRSA-N 1 0 421.567 2.351 20 30 HEEDRO C[N@H+](Cc1ccccc1)[C@@H]1CCN(CN2CC(=O)N(Cc3ccc(C#N)cc3)C2=O)C1 ZINC000743377347 1077045069 /nfs/dbraw/zinc/04/50/69/1077045069.db2.gz LNHCTGLSPRJAIK-JOCHJYFZSA-N 1 0 417.513 2.486 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000743885577 1077175469 /nfs/dbraw/zinc/17/54/69/1077175469.db2.gz WYEDHOLSPYRCLR-UHFFFAOYSA-N 1 0 409.461 2.341 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)NCc1ccccc1OCC[NH+](C)C ZINC000743899569 1077211691 /nfs/dbraw/zinc/21/16/91/1077211691.db2.gz HLTDYGSDBIRMOO-UHFFFAOYSA-N 1 0 413.449 2.033 20 30 HEEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(N3C[C@@H](C)O[C@H](C)C3)cc2)CC1 ZINC000743946560 1077226159 /nfs/dbraw/zinc/22/61/59/1077226159.db2.gz LMXNIBXAQRMFIR-IAGOWNOFSA-N 1 0 400.523 2.005 20 30 HEEDRO N#CCOc1ccccc1C(=O)N1CCC(C(=O)NCCC[NH+]2CCCCC2)CC1 ZINC000744447661 1077398122 /nfs/dbraw/zinc/39/81/22/1077398122.db2.gz LAZMHKZDCBJUAC-UHFFFAOYSA-N 1 0 412.534 2.433 20 30 HEEDRO C#CCCC1(CC[NH2+][C@H]2C[C@@H](C(=O)N3CCSC3)N(C(=O)OC(C)(C)C)C2)N=N1 ZINC001170037241 1079672729 /nfs/dbraw/zinc/67/27/29/1079672729.db2.gz GPWKBFHSYURTKE-HOTGVXAUSA-N 1 0 421.567 2.453 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N2CCC[C@@H]2c2ccc(OC)cc2OC)CC1 ZINC000772114126 1079715288 /nfs/dbraw/zinc/71/52/88/1079715288.db2.gz VSFBDCMFYWBPHZ-HXUWFJFHSA-N 1 0 414.502 2.256 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC000772114249 1079715586 /nfs/dbraw/zinc/71/55/86/1079715586.db2.gz XUBZWKQWPPLJTN-UHFFFAOYSA-N 1 0 413.352 2.441 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N2CCC[C@H]2c2ccc(OC)cc2OC)CC1 ZINC000772114123 1079715656 /nfs/dbraw/zinc/71/56/56/1079715656.db2.gz VSFBDCMFYWBPHZ-FQEVSTJZSA-N 1 0 414.502 2.256 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)O[C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000772119921 1079716831 /nfs/dbraw/zinc/71/68/31/1079716831.db2.gz HUJWWEKRNWALNR-SCUMNGBJSA-N 1 0 415.534 2.058 20 30 HEEDRO CC[NH+](CC)Cc1ccccc1CNC(=O)C(=O)NCc1ccc(OC)c(C#N)c1 ZINC000785576319 1080084105 /nfs/dbraw/zinc/08/41/05/1080084105.db2.gz ZBLIXXDJCMFTAX-UHFFFAOYSA-N 1 0 408.502 2.341 20 30 HEEDRO C=CCn1c(C)cc(C(=O)COC(=O)[C@H]2CC(=O)N(C[C@@H]3CCC[N@H+]3CC)C2)c1C ZINC000785652206 1080105308 /nfs/dbraw/zinc/10/53/08/1080105308.db2.gz IBPJXSPRUHVUMU-OALUTQOASA-N 1 0 415.534 2.350 20 30 HEEDRO S=C(NCCCN1CCOCC1)NN=C1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000768350891 1080507742 /nfs/dbraw/zinc/50/77/42/1080507742.db2.gz BDMSENYWBWESRW-OYRHEFFESA-N 1 0 415.607 2.356 20 30 HEEDRO CC(C)NS(=O)(=O)c1ccc(N=NC2CCOC[C@H]2C[NH+]2CCCCC2)nc1 ZINC000787151353 1081031995 /nfs/dbraw/zinc/03/19/95/1081031995.db2.gz BWXXFQZTPGZSNH-MRXNPFEDSA-N 1 0 409.556 2.059 20 30 HEEDRO Cn1nc(Br)c2c1ncnc2N=NC1CCOC[C@@H]1C[NH+]1CCCCC1 ZINC000787155628 1081033033 /nfs/dbraw/zinc/03/30/33/1081033033.db2.gz RPBREIDPGLNMLT-LBPRGKRZSA-N 1 0 422.331 2.416 20 30 HEEDRO CCOC(=O)[C@@H]1CCCN(C(=O)C[N@H+](C)Cc2ccc(N(C)CCC#N)cc2)C1 ZINC000769306378 1081038169 /nfs/dbraw/zinc/03/81/69/1081038169.db2.gz SRRXEVHCCLRYQH-LJQANCHMSA-N 1 0 400.523 2.270 20 30 HEEDRO N#Cc1ccc(-c2cc(C(F)(F)N3C[C@H]4C[NH2+]C[C@]4(CO)C3)c(Cl)nn2)cc1 ZINC001164408289 718854741 /nfs/dbraw/zinc/85/47/41/718854741.db2.gz RWTZBWIZPWDHRV-RDTXWAMCSA-N 1 0 405.836 2.232 20 30 HEEDRO Cn1nnc2c1CCN(c1ncc3c(c1C#N)CCCC3)[C@@H]2COCC[NH+]1CCCC1 ZINC001164719751 720206482 /nfs/dbraw/zinc/20/64/82/720206482.db2.gz TXNZCRMXTSHASV-OAQYLSRUSA-N 1 0 421.549 2.177 20 30 HEEDRO CCc1nc(C#N)c(C#N)nc1N1CC[C@@H]2[C@H](C[C@H](Cn3cccn3)[N@@H+]2C(C)C)C1 ZINC001164837182 720637769 /nfs/dbraw/zinc/63/77/69/720637769.db2.gz HNEAUCAKPFDWMH-CBGDNZLLSA-N 1 0 404.522 2.357 20 30 HEEDRO CC(C)(C)C(=O)Nc1ccc(C#N)nc1N1CC[N@@H+]2C[C@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164741107 720736458 /nfs/dbraw/zinc/73/64/58/720736458.db2.gz MCPRUWUURJKHHZ-IAGOWNOFSA-N 1 0 421.505 2.070 20 30 HEEDRO N#Cc1cc2c(nc1N1CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C1)CCC2 ZINC001164739541 720846996 /nfs/dbraw/zinc/84/69/96/720846996.db2.gz AZVCASGNYNKSAB-TUNNFDKTSA-N 1 0 403.534 2.413 20 30 HEEDRO N#Cc1cc2c(nc1N1CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C1)CCC2 ZINC001164739540 720847237 /nfs/dbraw/zinc/84/72/37/720847237.db2.gz AZVCASGNYNKSAB-RZUBCFFCSA-N 1 0 403.534 2.413 20 30 HEEDRO COCC[N@@H+]1CCO[C@@H]2CN(C(F)(F)c3cnc(Cl)cc3C#N)CC[C@@H]2C1 ZINC001164854890 720867797 /nfs/dbraw/zinc/86/77/97/720867797.db2.gz LJVNIGAYXJFZJI-CZUORRHYSA-N 1 0 400.857 2.325 20 30 HEEDRO CC(C)[N@@H+]1CCC[C@@H](NC(=O)CCCCC/N=C2/NS(=O)(=O)c3ccccc32)C1 ZINC000769656371 1078491017 /nfs/dbraw/zinc/49/10/17/1078491017.db2.gz DSGSJFLGSIAAPJ-QGZVFWFLSA-N 1 0 420.579 2.275 20 30 HEEDRO C=CCOc1ccc(/C=C/C(=O)N2CCN(C(=O)[C@@H]3CCC[N@@H+]3C)CC2)cc1OC ZINC000766332503 1078551278 /nfs/dbraw/zinc/55/12/78/1078551278.db2.gz CHZYEIABJXFUJE-RQMBKDMJSA-N 1 0 413.518 2.038 20 30 HEEDRO C=CCOc1ccc(/C=C\C(=O)N2CCN(C(=O)[C@H]3CCC[N@@H+]3C)CC2)cc1OC ZINC000766332496 1078550121 /nfs/dbraw/zinc/55/01/21/1078550121.db2.gz CHZYEIABJXFUJE-IBHIWXBSSA-N 1 0 413.518 2.038 20 30 HEEDRO C[NH+](C)CC(C)(C)CNC(=O)C1CCN(C(=O)NCc2cc(C#N)ccc2F)CC1 ZINC000745893285 1078679902 /nfs/dbraw/zinc/67/99/02/1078679902.db2.gz BFXCPBAVNOOPIM-UHFFFAOYSA-N 1 0 417.529 2.323 20 30 HEEDRO C=CCNS(=O)(=O)c1cc(C(=O)NC[C@H]2CCC[N@@H+](CC(C)C)C2)ccc1F ZINC000746277819 1078842073 /nfs/dbraw/zinc/84/20/73/1078842073.db2.gz TTYBJKJYCWTLDA-MRXNPFEDSA-N 1 0 411.543 2.388 20 30 HEEDRO CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NC[C@H]1CCC[N@H+](CC)C1 ZINC000746339578 1078866135 /nfs/dbraw/zinc/86/61/35/1078866135.db2.gz PDJGTWBUZKMHTL-AEFFLSMTSA-N 1 0 420.579 2.132 20 30 HEEDRO C[C@@H]1C[C@@H](C)C[NH+](Cc2ccc(CNC(=O)C(=O)Nc3cnn(CC#N)c3)cc2)C1 ZINC000746353625 1078871290 /nfs/dbraw/zinc/87/12/90/1078871290.db2.gz HQOXNCPDYVWOAU-IAGOWNOFSA-N 1 0 408.506 2.139 20 30 HEEDRO N#CCn1cc(NC(=O)C(=O)N2CC[NH+](CCC34CC5CC(CC(C5)C3)C4)CC2)cn1 ZINC000746402722 1078899482 /nfs/dbraw/zinc/89/94/82/1078899482.db2.gz LEPZIIPLBYGRAW-UHFFFAOYSA-N 1 0 424.549 2.096 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1cc(S(=O)(=O)N2CCC[C@@H](C)C2)cn1C ZINC000770800923 1079023561 /nfs/dbraw/zinc/02/35/61/1079023561.db2.gz CPGNRQCORRYVHP-QZTJIDSGSA-N 1 0 423.579 2.336 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000770801886 1079024489 /nfs/dbraw/zinc/02/44/89/1079024489.db2.gz KAXAVQKITLEBLH-OAHLLOKOSA-N 1 0 400.928 2.237 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)CN1C(=O)c2ccc(Br)cc2C1=O ZINC000770803345 1079024935 /nfs/dbraw/zinc/02/49/35/1079024935.db2.gz SZKLRAHRIBVHQS-ZDUSSCGKSA-N 1 0 421.291 2.322 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl ZINC000770808604 1079028248 /nfs/dbraw/zinc/02/82/48/1079028248.db2.gz UPHVOQNPFDJMPC-AWEZNQCLSA-N 1 0 400.928 2.481 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl ZINC000770808606 1079028318 /nfs/dbraw/zinc/02/83/18/1079028318.db2.gz UPHVOQNPFDJMPC-CQSZACIVSA-N 1 0 400.928 2.481 20 30 HEEDRO C=CCN1CCN(C)C2(CC[NH+]([C@@H]3C[C@H](C)N(C(=O)OC(C)(C)C)C3)CC2)C1=O ZINC001168861790 1079056539 /nfs/dbraw/zinc/05/65/39/1079056539.db2.gz ABFGBYZVMWAUSP-ZWKOTPCHSA-N 1 0 406.571 2.179 20 30 HEEDRO Cc1ccc(S(=O)(=O)N/N=C/c2ccc(Cl)nc2-n2cc(CC[NH3+])cn2)cc1 ZINC001168946358 1079083254 /nfs/dbraw/zinc/08/32/54/1079083254.db2.gz IFPWTRJEUYSKGW-SRZZPIQSSA-N 1 0 418.910 2.043 20 30 HEEDRO CC(=O)Nc1ccc(S(=O)(=O)N2CCC(=NOCC[NH+]3CCCCC3)CC2)cc1 ZINC000766688184 1079278196 /nfs/dbraw/zinc/27/81/96/1079278196.db2.gz BTSHELXTXIWZFA-UHFFFAOYSA-N 1 0 422.551 2.288 20 30 HEEDRO C=CCN1CCN(C(C)C)C(=O)[C@]12CC[N@@H+]([C@@H]1CCCN(C(=O)c3ccccc3)C1)C2 ZINC001169761607 1079399149 /nfs/dbraw/zinc/39/91/49/1079399149.db2.gz DJLSVFORHNBCHI-RCZVLFRGSA-N 1 0 424.589 2.474 20 30 HEEDRO N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)NCC[N@H+]2CC[C@H](O)C2)c1 ZINC001169913442 1079476505 /nfs/dbraw/zinc/47/65/05/1079476505.db2.gz UKSGIBSRRDEVSM-SFHVURJKSA-N 1 0 424.526 2.085 20 30 HEEDRO C[N@@H+](CCC(=O)Nc1sccc1C#N)CCN1CCN(C(=O)OC(C)(C)C)CC1 ZINC000738325491 1075990514 /nfs/dbraw/zinc/99/05/14/1075990514.db2.gz DUFXDWGKEAHCII-UHFFFAOYSA-N 1 0 421.567 2.433 20 30 HEEDRO COC(=O)[C@H](NCc1cccc(C[N@@H+]2CCC[C@H](C(N)=O)C2)c1)c1ccc(C#N)cc1 ZINC000739994640 1076091009 /nfs/dbraw/zinc/09/10/09/1076091009.db2.gz MBUQAFOPVMTPBY-FCHUYYIVSA-N 1 0 420.513 2.259 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1 ZINC000740735491 1076219872 /nfs/dbraw/zinc/21/98/72/1076219872.db2.gz HWQGQOIHLRUZMQ-HXUWFJFHSA-N 1 0 412.490 2.112 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@H]2CCN(c3ccccc3Br)C2=O)CC1 ZINC000740736304 1076220826 /nfs/dbraw/zinc/22/08/26/1076220826.db2.gz NKWHPZZWALQOFB-MRXNPFEDSA-N 1 0 418.335 2.406 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1 ZINC000740737819 1076221947 /nfs/dbraw/zinc/22/19/47/1076221947.db2.gz KHDJGXXGMJDNLP-UHFFFAOYSA-N 1 0 403.548 2.079 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1 ZINC000740737879 1076222381 /nfs/dbraw/zinc/22/23/81/1076222381.db2.gz YQACEJOPQWZIHJ-UHFFFAOYSA-N 1 0 423.966 2.342 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2cccc(S(=O)(=O)NC3CCCC3)c2)CC1 ZINC000740748399 1076232997 /nfs/dbraw/zinc/23/29/97/1076232997.db2.gz HCIZYUTYUGSJEG-UHFFFAOYSA-N 1 0 403.548 2.125 20 30 HEEDRO Cn1nnc2cc(C=NNC(=S)NC3CC[NH+](Cc4ccccc4)CC3)ccc21 ZINC000737421636 1076445692 /nfs/dbraw/zinc/44/56/92/1076445692.db2.gz VKCDZCDXCNLYNB-UHFFFAOYSA-N 1 0 407.547 2.431 20 30 HEEDRO CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cc(OC)ccc1OC ZINC000741449981 1076532963 /nfs/dbraw/zinc/53/29/63/1076532963.db2.gz RNRYWHWGLRMJNF-QGZVFWFLSA-N 1 0 422.551 2.113 20 30 HEEDRO C[NH+](C)CCCNC(=S)NN=C1CCOc2c(F)cc(Br)cc21 ZINC000741464727 1076535766 /nfs/dbraw/zinc/53/57/66/1076535766.db2.gz UDSMYYHKKIXBCF-UHFFFAOYSA-N 1 0 403.321 2.491 20 30 HEEDRO C[C@@H]1C[C@H]1N1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1C#N ZINC000741450516 1076537375 /nfs/dbraw/zinc/53/73/75/1076537375.db2.gz WZCRMTCHPHOFLL-ZTFGCOKTSA-N 1 0 413.547 2.356 20 30 HEEDRO COCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1c(C)cccc1C ZINC000741452175 1076537844 /nfs/dbraw/zinc/53/78/44/1076537844.db2.gz AHDUTMNXKPQVOB-KRWDZBQOSA-N 1 0 420.579 2.339 20 30 HEEDRO COCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cccc(C)c1C ZINC000741453656 1076538434 /nfs/dbraw/zinc/53/84/34/1076538434.db2.gz HAKQTEHVYXIIRX-GOSISDBHSA-N 1 0 420.579 2.339 20 30 HEEDRO C#CCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(C)cc1 ZINC000741454837 1076538768 /nfs/dbraw/zinc/53/87/68/1076538768.db2.gz LYGFISYOIXIKDR-SFHVURJKSA-N 1 0 400.548 2.408 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cc(C)ccc1C ZINC000741454526 1076538792 /nfs/dbraw/zinc/53/87/92/1076538792.db2.gz JTTMFUGGMWALHV-SFHVURJKSA-N 1 0 400.548 2.326 20 30 HEEDRO C#CCOc1ccc(C(=O)N2CCC(CC(=O)N3CCC([NH+](C)C)CC3)CC2)cc1 ZINC000741677801 1076583709 /nfs/dbraw/zinc/58/37/09/1076583709.db2.gz BVTXUBMZWBUCGX-UHFFFAOYSA-N 1 0 411.546 2.494 20 30 HEEDRO CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N(C)[C@@H]1CC[N@H+](C)[C@H](C)C1 ZINC000741701203 1076597115 /nfs/dbraw/zinc/59/71/15/1076597115.db2.gz AXRVLLGIKGKKEE-NUJGCVRESA-N 1 0 420.579 2.081 20 30 HEEDRO C#CCCCN1C(=O)[C@@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccc(F)cc1F ZINC000742214089 1076800232 /nfs/dbraw/zinc/80/02/32/1076800232.db2.gz UUFTUGALGCPQKR-QGZVFWFLSA-N 1 0 422.501 2.378 20 30 HEEDRO Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1C[NH2+]CCOc1ccc(C#N)cc1 ZINC000742378063 1076835031 /nfs/dbraw/zinc/83/50/31/1076835031.db2.gz VHNSAQUOUAXJKE-OAHLLOKOSA-N 1 0 408.911 2.245 20 30 HEEDRO C[C@H](CC(=O)Nc1ccc(C[NH+](C)C)cc1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742517141 1076849261 /nfs/dbraw/zinc/84/92/61/1076849261.db2.gz BPMCZCONZPBVLM-CQSZACIVSA-N 1 0 400.504 2.204 20 30 HEEDRO C[C@H](CC(=O)N1CC[NH+](CCC(C)(C)C)CC1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742568656 1076852230 /nfs/dbraw/zinc/85/22/30/1076852230.db2.gz CNUMABBPRNZWBJ-MRXNPFEDSA-N 1 0 420.579 2.084 20 30 HEEDRO CC[NH+](CC)[C@H](CNC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21)CC(C)C ZINC000742668712 1076862749 /nfs/dbraw/zinc/86/27/49/1076862749.db2.gz AESYZJKZETZYRI-IRXDYDNUSA-N 1 0 422.595 2.376 20 30 HEEDRO CC[NH+](CC)[C@@H]1CCN(C(=O)[C@H](CC(C)C)/N=C2/NS(=O)(=O)c3ccccc32)C1 ZINC000742901091 1076894997 /nfs/dbraw/zinc/89/49/97/1076894997.db2.gz IVAVNGMIAFDJEO-AEFFLSMTSA-N 1 0 420.579 2.083 20 30 HEEDRO CN(CC[NH+]1CCCC1)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1 ZINC000743114869 1076961667 /nfs/dbraw/zinc/96/16/67/1076961667.db2.gz RKTZFGWBEGETPB-UZYVYHOESA-N 1 0 407.540 2.059 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)C)CC1 ZINC000743487410 1077059898 /nfs/dbraw/zinc/05/98/98/1077059898.db2.gz FOFRAVPXNZRJEU-QFIPXVFZSA-N 1 0 408.546 2.455 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)CC1 ZINC000743488699 1077060120 /nfs/dbraw/zinc/06/01/20/1077060120.db2.gz QGHYJRSAPXFMRJ-UHFFFAOYSA-N 1 0 416.481 2.095 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2cn(-c3ccccc3Br)nn2)CC1 ZINC000743491124 1077060441 /nfs/dbraw/zinc/06/04/41/1077060441.db2.gz BWJCHCKHHXJUBI-UHFFFAOYSA-N 1 0 402.296 2.247 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CCNS(=O)(=O)c2ccc(C(C)C)cc2)CC1 ZINC000743490728 1077060456 /nfs/dbraw/zinc/06/04/56/1077060456.db2.gz VUNKBBIKEBSIHT-UHFFFAOYSA-N 1 0 405.564 2.082 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@H](Cc2cccnc2)NC(=O)c2ccccc2)CC1 ZINC000743492325 1077060723 /nfs/dbraw/zinc/06/07/23/1077060723.db2.gz UEFGXBWKMOAZPM-QFIPXVFZSA-N 1 0 404.514 2.027 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cccc(OCC)c1 ZINC000743736130 1077105175 /nfs/dbraw/zinc/10/51/75/1077105175.db2.gz NPNYRJDCPCUQOG-SFHVURJKSA-N 1 0 416.547 2.108 20 30 HEEDRO C#CCN(CC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O)C1CCCCC1 ZINC000744213806 1077342321 /nfs/dbraw/zinc/34/23/21/1077342321.db2.gz GFBXZIKCJDYNEU-HSZRJFAPSA-N 1 0 410.518 2.229 20 30 HEEDRO NC(=[NH+]OCCCOc1ccc2c(c1)OCO2)c1ccc(N2CCC(O)CC2)cc1 ZINC000744443485 1077397080 /nfs/dbraw/zinc/39/70/80/1077397080.db2.gz ZPXYBHRSOFYFAH-UHFFFAOYSA-N 1 0 413.474 2.482 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)CC1 ZINC000745375565 1077817282 /nfs/dbraw/zinc/81/72/82/1077817282.db2.gz RIAIPIQZNWVHBF-UHFFFAOYSA-N 1 0 415.559 2.096 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)CC1 ZINC000772115449 1079715332 /nfs/dbraw/zinc/71/53/32/1079715332.db2.gz HGSRJIPYMCSBAY-UHFFFAOYSA-N 1 0 406.504 2.369 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)O[C@H](C)C(=O)N[C@H](C)c2cc(OC)ccc2OC)CC1 ZINC000772121494 1079718001 /nfs/dbraw/zinc/71/80/01/1079718001.db2.gz MXGHVGYUFFTUTM-HZPDHXFCSA-N 1 0 402.491 2.158 20 30 HEEDRO CC(C)(C)OC(=O)N1C[C@H]([NH+]2CCC(S)CC2)C[C@H]1C(=O)N1CCSC1 ZINC001170048082 1080075353 /nfs/dbraw/zinc/07/53/53/1080075353.db2.gz KWDOTFPKDXTIPK-HIFRSBDPSA-N 1 0 401.598 2.292 20 30 HEEDRO C[NH+](C)Cc1ccc(C(N)=NOCC(=O)NCCc2cccc3cccnc32)cc1 ZINC000768518919 1080622558 /nfs/dbraw/zinc/62/25/58/1080622558.db2.gz YVHQIGHMGAXGJH-UHFFFAOYSA-N 1 0 405.502 2.292 20 30 HEEDRO C[NH2+]CCCc1[nH]nc(NC(=O)[C@H]2CCCN(C(=O)OCc3ccccc3)C2)c1C#N ZINC000768688106 1080747633 /nfs/dbraw/zinc/74/76/33/1080747633.db2.gz DVKNNNNAVRRGSA-KRWDZBQOSA-N 1 0 424.505 2.421 20 30 HEEDRO C#CCNS(=O)(=O)c1ccc(C(=O)NCC[C@@H](C)[N@H+](C)Cc2ccccc2)cc1 ZINC000746622258 1080925001 /nfs/dbraw/zinc/92/50/01/1080925001.db2.gz ABMYGHWQJMVFEW-GOSISDBHSA-N 1 0 413.543 2.239 20 30 HEEDRO C[C@H](C(=O)NC1(C#N)CCC1)[NH+]1CCC(OCCCNC(=O)OC(C)(C)C)CC1 ZINC000787269050 1081101303 /nfs/dbraw/zinc/10/13/03/1081101303.db2.gz KIWIIUQFRGDRAP-MRXNPFEDSA-N 1 0 408.543 2.333 20 30 HEEDRO C#CCNC(=O)C1CCN(C(=O)NC[C@H](c2cccc(C(F)(F)F)c2)[NH+](C)C)CC1 ZINC000769536349 1081113862 /nfs/dbraw/zinc/11/38/62/1081113862.db2.gz VHFSHLRJXUEFCI-GOSISDBHSA-N 1 0 424.467 2.479 20 30 HEEDRO C[NH+](C)[C@H](CNC(=O)CCNC(=O)C1N=CC=CC1=O)c1cccc(C(F)(F)F)c1 ZINC000769634617 1081153811 /nfs/dbraw/zinc/15/38/11/1081153811.db2.gz RTUKBCSXLHKIEN-RAJOGRCSSA-N 1 0 424.423 2.341 20 30 HEEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@H]2CCN3c2ncnc3ccc(C#N)cc32)CC1 ZINC001164818546 720302952 /nfs/dbraw/zinc/30/29/52/720302952.db2.gz ACUKHUHPKUJZCG-NHCUHLMSSA-N 1 0 404.518 2.413 20 30 HEEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1N1Cc2nccn2C[C@@H](C[NH+](C)C)C1 ZINC001164728546 720510893 /nfs/dbraw/zinc/51/08/93/720510893.db2.gz GFKWAIAHXRPVCY-CYBMUJFWSA-N 1 0 402.886 2.178 20 30 HEEDRO CC(C)(C)C(=O)Nc1ccc(C#N)nc1N1CC[N@@H+]2C[C@@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164741109 720736193 /nfs/dbraw/zinc/73/61/93/720736193.db2.gz MCPRUWUURJKHHZ-SJORKVTESA-N 1 0 421.505 2.070 20 30 HEEDRO COCC[N@@H+]1CCO[C@@H]2CN(C(F)(F)c3cnc(Cl)cc3C#N)CC[C@H]2C1 ZINC001164854893 720867892 /nfs/dbraw/zinc/86/78/92/720867892.db2.gz LJVNIGAYXJFZJI-XJKSGUPXSA-N 1 0 400.857 2.325 20 30 HEEDRO CSc1nc(Cl)c(C=NO)c(N2C[C@@H]3C[N@@H+](Cc4cnn(C)c4)CC[C@@H]3C2)n1 ZINC001164764546 721097000 /nfs/dbraw/zinc/09/70/00/721097000.db2.gz ICYNSFSKAMFFLS-KGLIPLIRSA-N 1 0 421.958 2.352 20 30 HEEDRO CSc1nc(Cl)c(C=NO)c(N2C[C@@H]3CC[N@H+](Cc4cnn(C)c4)C[C@H]3C2)n1 ZINC001164764542 721097668 /nfs/dbraw/zinc/09/76/68/721097668.db2.gz ICYNSFSKAMFFLS-KBPBESRZSA-N 1 0 421.958 2.352 20 30 HEEDRO CN1CC[NH+](C[C@H]2CCC[C@]3(CCN(c4ncnc5ccc(C#N)cc54)C3)O2)CC1 ZINC001164894550 721392718 /nfs/dbraw/zinc/39/27/18/721392718.db2.gz YZOFHUOLPHAAEB-AUSIDOKSSA-N 1 0 406.534 2.267 20 30 HEEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(c2c(C#N)cnc4cnc(Cl)cc42)CC3)CC1 ZINC001164794133 721510196 /nfs/dbraw/zinc/51/01/96/721510196.db2.gz GZSCHGUSSGNHQG-UHFFFAOYSA-N 1 0 422.924 2.119 20 30 HEEDRO O=C(CCNC(=O)C1N=CC=CC1=O)Nc1ccc(CC[NH+]2CCSCC2)cc1 ZINC000746184777 1078812258 /nfs/dbraw/zinc/81/22/58/1078812258.db2.gz ZTFQUUXMQRKTBJ-QZQOTICOSA-N 1 0 414.531 2.133 20 30 HEEDRO C=CCn1c(-c2cnccn2)nn(CN2CC[N@H+](CCOC)[C@H](CCC)C2)c1=S ZINC000766373240 1078940995 /nfs/dbraw/zinc/94/09/95/1078940995.db2.gz FMIFGLPSYFMIPZ-QGZVFWFLSA-N 1 0 417.583 2.447 20 30 HEEDRO C#CCOc1ccccc1CNC(=O)C(=O)Nc1cccc(N2CC[NH+](CC)CC2)c1 ZINC000770740224 1078998234 /nfs/dbraw/zinc/99/82/34/1078998234.db2.gz IUEJWMOUHLRSDP-UHFFFAOYSA-N 1 0 420.513 2.095 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000770801927 1079024177 /nfs/dbraw/zinc/02/41/77/1079024177.db2.gz KCJAAGQRXWYKIN-SJORKVTESA-N 1 0 400.475 2.088 20 30 HEEDRO CCn1c(=O)[nH]c(=O)c2c(C(=O)O[C@@H](C)C#CC[NH+](CC)CC)cc(C3CC3)nc21 ZINC000770803567 1079024514 /nfs/dbraw/zinc/02/45/14/1079024514.db2.gz MAYQNCQRFWLGCI-AWEZNQCLSA-N 1 0 412.490 2.285 20 30 HEEDRO N#Cc1ccc(OCCC[NH+]2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1 ZINC000738298190 1075985501 /nfs/dbraw/zinc/98/55/01/1075985501.db2.gz DWJNUHDGXFYKMW-UHFFFAOYSA-N 1 0 409.515 2.214 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)N2CCCN(Cc3cn4cc(Cl)ccc4n3)CC2)CC1 ZINC000740713113 1076214957 /nfs/dbraw/zinc/21/49/57/1076214957.db2.gz HUJPAOCZLUSFSK-UHFFFAOYSA-N 1 0 413.953 2.367 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H]2CCN(c3ccccc3Br)C2=O)CC1 ZINC000740736303 1076220864 /nfs/dbraw/zinc/22/08/64/1076220864.db2.gz NKWHPZZWALQOFB-INIZCTEOSA-N 1 0 418.335 2.406 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2cc(S(=O)(=O)Nc3ccccc3F)c[nH]2)CC1 ZINC000740735831 1076221285 /nfs/dbraw/zinc/22/12/85/1076221285.db2.gz QUYQXNTWTSVERY-UHFFFAOYSA-N 1 0 418.494 2.172 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)CC1 ZINC000740737719 1076222267 /nfs/dbraw/zinc/22/22/67/1076222267.db2.gz KCXRDKZFHBKCQX-UHFFFAOYSA-N 1 0 416.566 2.117 20 30 HEEDRO CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N(C)CCCC[NH+](C)C ZINC000740746747 1076232033 /nfs/dbraw/zinc/23/20/33/1076232033.db2.gz JZVVDVSDXJTBAK-KRWDZBQOSA-N 1 0 408.568 2.084 20 30 HEEDRO C=CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(OC)c(F)c1 ZINC000741448775 1076532733 /nfs/dbraw/zinc/53/27/33/1076532733.db2.gz FULCEWUIGPVZDC-KRWDZBQOSA-N 1 0 422.526 2.410 20 30 HEEDRO C#CCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(C)cc1 ZINC000741454834 1076538788 /nfs/dbraw/zinc/53/87/88/1076538788.db2.gz LYGFISYOIXIKDR-GOSISDBHSA-N 1 0 400.548 2.408 20 30 HEEDRO CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N(C)[C@@H]1CC[N@H+](C)[C@@H](C)C1 ZINC000741709799 1076600477 /nfs/dbraw/zinc/60/04/77/1076600477.db2.gz XLWIGXNPCAEIBI-JZXOWHBKSA-N 1 0 420.579 2.225 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)N[C@H]2CCCN(c3ccc(OC(F)F)cc3)C2=O)CC1 ZINC000741995426 1076711045 /nfs/dbraw/zinc/71/10/45/1076711045.db2.gz MVHLYPKJHZOSFG-SFHVURJKSA-N 1 0 405.445 2.245 20 30 HEEDRO Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1C[NH2+]CCOc1ccc(C#N)cc1 ZINC000742378061 1076835024 /nfs/dbraw/zinc/83/50/24/1076835024.db2.gz VHNSAQUOUAXJKE-HNNXBMFYSA-N 1 0 408.911 2.245 20 30 HEEDRO C[C@@H](CC(=O)NCCCC[N@@H+]1CCC[C@@H](C)C1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742542960 1076850224 /nfs/dbraw/zinc/85/02/24/1076850224.db2.gz BICFWFHOQNMPDL-SJORKVTESA-N 1 0 420.579 2.132 20 30 HEEDRO CCCC[N@@H+]1CCCC[C@@H]1CNC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742604767 1076855655 /nfs/dbraw/zinc/85/56/55/1076855655.db2.gz MCWRNITVYNCITP-IAGOWNOFSA-N 1 0 420.579 2.275 20 30 HEEDRO C[C@@H](CC(=O)Nc1ccc(CC[NH+](C)C)cc1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742630914 1076859246 /nfs/dbraw/zinc/85/92/46/1076859246.db2.gz LUFZJIZDSOWNKN-HNNXBMFYSA-N 1 0 414.531 2.247 20 30 HEEDRO CC[NH+](CC)[C@@H]1CCN(C(=O)CCCCC/N=C2/NS(=O)(=O)c3ccccc32)C1 ZINC000742900600 1076894735 /nfs/dbraw/zinc/89/47/35/1076894735.db2.gz BPPBBSPOGMSSLU-QGZVFWFLSA-N 1 0 420.579 2.228 20 30 HEEDRO C[C@@H]1C[C@H](N(C)C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)CC[N@@H+]1C ZINC000743109223 1076958014 /nfs/dbraw/zinc/95/80/14/1076958014.db2.gz RLZTZEOHHAGRJW-UBEVNIEFSA-N 1 0 421.567 2.446 20 30 HEEDRO C[N@H+](Cc1ccccc1)[C@H]1CCN(CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)C1 ZINC000743378087 1077044746 /nfs/dbraw/zinc/04/47/46/1077044746.db2.gz VSFYHVIVCUEDFW-URXFXBBRSA-N 1 0 417.513 2.489 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)CC1 ZINC000743492298 1077060613 /nfs/dbraw/zinc/06/06/13/1077060613.db2.gz SQHPLCKKBZWMHU-GOSISDBHSA-N 1 0 407.518 2.019 20 30 HEEDRO CC(N=Nc1ccc(S(=O)(=O)NC2CC2)cn1)c1cccc(OCC[NH+](C)C)c1 ZINC000743531229 1077064413 /nfs/dbraw/zinc/06/44/13/1077064413.db2.gz LMROTGTXDPVHEI-UHFFFAOYSA-N 1 0 417.535 2.299 20 30 HEEDRO C=CCN1C(=O)[C@@H](CC(=O)NCC[NH+](C)C)SC1=Nc1cccc(OCC)c1 ZINC000743739287 1077107341 /nfs/dbraw/zinc/10/73/41/1077107341.db2.gz UCQXVAVUSRICQT-QGZVFWFLSA-N 1 0 404.536 2.271 20 30 HEEDRO C=CCN1C(=O)[C@H](CC(=O)NCC[NH+](C)C)SC1=Nc1cccc(OCC)c1 ZINC000743739285 1077107421 /nfs/dbraw/zinc/10/74/21/1077107421.db2.gz UCQXVAVUSRICQT-KRWDZBQOSA-N 1 0 404.536 2.271 20 30 HEEDRO C#CC[N@H+](CC#CC)CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000744410324 1077383630 /nfs/dbraw/zinc/38/36/30/1077383630.db2.gz BMAHMELPBYKAFY-UHFFFAOYSA-N 1 0 421.950 2.412 20 30 HEEDRO CO[C@@H](CN1C(=O)[C@@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccccc1)C(C)C ZINC000744430412 1077391618 /nfs/dbraw/zinc/39/16/18/1077391618.db2.gz YUDANBNGEIVXFO-ZWKOTPCHSA-N 1 0 420.579 2.357 20 30 HEEDRO NC(=[NH+]OCC(=O)NCCC1=CCCCC1)c1ccc(N2CCC(O)CC2)cc1 ZINC000744443019 1077396597 /nfs/dbraw/zinc/39/65/97/1077396597.db2.gz PQIZGRGYWIJPRU-UHFFFAOYSA-N 1 0 400.523 2.291 20 30 HEEDRO COc1ccc(CO[NH+]=C(N)c2ccc(N3CCC(O)CC3)cc2)cc1[N+](=O)[O-] ZINC000744445898 1077398031 /nfs/dbraw/zinc/39/80/31/1077398031.db2.gz ILRYJQLXFQHKFB-UHFFFAOYSA-N 1 0 400.435 2.402 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)N(CCC(C)C)c2c(N)n(CCCC)c(=O)[nH]c2=O)CC1 ZINC000745363350 1077811942 /nfs/dbraw/zinc/81/19/42/1077811942.db2.gz QZIOWAIBVZFGPL-UHFFFAOYSA-N 1 0 417.554 2.056 20 30 HEEDRO C#CCCCCNC(=O)C(=O)Nc1c(C)cnn1[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000772241941 1079782539 /nfs/dbraw/zinc/78/25/39/1079782539.db2.gz JEIJHLQSKFJINZ-FQEVSTJZSA-N 1 0 407.518 2.497 20 30 HEEDRO CN1c2ccccc2N(C)C1=C1C(=O)CN(C2CC[NH+]([C@H]3CCCC[C@H]3O)CC2)C1=N ZINC000767677917 1080034559 /nfs/dbraw/zinc/03/45/59/1080034559.db2.gz GYUDWEYNFKNYFX-VQTJNVASSA-N 1 0 423.561 2.414 20 30 HEEDRO CN(CCC#N)c1ccc(C[NH+]2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1 ZINC000768251153 1080441441 /nfs/dbraw/zinc/44/14/41/1080441441.db2.gz IGCKRZCQVGZSBR-UHFFFAOYSA-N 1 0 413.547 2.006 20 30 HEEDRO C#C[C@H](NC(=O)C(=O)NCc1ccccc1-c1ccc(C[NH+](C)C)cc1)[C@@H]1CCCO1 ZINC000786649306 1080754992 /nfs/dbraw/zinc/75/49/92/1080754992.db2.gz NCHWPDAIBIJCCN-GOTSBHOMSA-N 1 0 419.525 2.328 20 30 HEEDRO N#CCOc1ccc(CNC(=O)N[C@H]2C[N@@H+](Cc3ccccc3)CC[C@@H]2CO)cc1 ZINC000769099024 1080909338 /nfs/dbraw/zinc/90/93/38/1080909338.db2.gz KDDJRPKJTKJGFH-IRLDBZIGSA-N 1 0 408.502 2.271 20 30 HEEDRO N#Cc1c(Cl)nc(Cl)nc1N(CC[NH3+])S(=O)(=O)c1cccc2cnccc21 ZINC001170066239 1080929525 /nfs/dbraw/zinc/92/95/25/1080929525.db2.gz IDYNIIJXHOPABJ-UHFFFAOYSA-N 1 0 423.285 2.357 20 30 HEEDRO N#Cc1ccc(-c2cc(C(F)(F)N3C[C@@H]4C[NH2+]C[C@@]4(CO)C3)c(Cl)nn2)cc1 ZINC001164408288 718854896 /nfs/dbraw/zinc/85/48/96/718854896.db2.gz RWTZBWIZPWDHRV-KSSFIOAISA-N 1 0 405.836 2.232 20 30 HEEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCO[C@H]2C[NH2+]CC[C@H]2C1 ZINC001164401197 718863121 /nfs/dbraw/zinc/86/31/21/718863121.db2.gz CVHBGTHDENMBFQ-FZMZJTMJSA-N 1 0 414.840 2.143 20 30 HEEDRO N#Cc1c(Cl)nc(Cl)cc1C(F)(F)N1Cc2ncnn2C2(CC[NH2+]CC2)C1 ZINC001164415449 718884778 /nfs/dbraw/zinc/88/47/78/718884778.db2.gz IYBVLLHVYNMSFN-UHFFFAOYSA-N 1 0 414.247 2.495 20 30 HEEDRO C[NH+](C)CCNC(=O)C[C@H]1CC2(CCN(c3nccnc3C#N)CC2)c2ccccc21 ZINC001164679958 719657737 /nfs/dbraw/zinc/65/77/37/719657737.db2.gz BIPKFZVWYYFOPG-SFHVURJKSA-N 1 0 418.545 2.442 20 30 HEEDRO COC[C@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1cnc(C#N)c(C#N)n1)CC2 ZINC001164710800 720146643 /nfs/dbraw/zinc/14/66/43/720146643.db2.gz CUNGQCYJUNGSOR-GOSISDBHSA-N 1 0 403.490 2.122 20 30 HEEDRO N#Cc1c[nH]c2nc(N3CC[C@@H]4[C@H](C[C@@H](Cn5cncn5)[N@@H+]4CC4CC4)C3)ccc12 ZINC001164745767 720833379 /nfs/dbraw/zinc/83/33/79/720833379.db2.gz NGZFQTFHBOYOFN-IMFGXOCKSA-N 1 0 402.506 2.405 20 30 HEEDRO COCC[N@@H+]1CCO[C@H]2CN(C(F)(F)c3ccc(Cl)nc3C#N)CC[C@@H]2C1 ZINC001164857152 720847812 /nfs/dbraw/zinc/84/78/12/720847812.db2.gz XURBXOLOXREXRP-CJNGLKHVSA-N 1 0 400.857 2.325 20 30 HEEDRO COCC[N@@H+]1CCO[C@H]2CN(C(F)(F)c3cc(Cl)nc(C#N)c3)CC[C@@H]2C1 ZINC001164852699 720853641 /nfs/dbraw/zinc/85/36/41/720853641.db2.gz FMRVAUVLRIUWLX-CJNGLKHVSA-N 1 0 400.857 2.325 20 30 HEEDRO COCC[N@@H+]1CCO[C@@H]2CN(C(F)(F)c3cc(C#N)cc(Cl)n3)CC[C@H]2C1 ZINC001164854821 720858326 /nfs/dbraw/zinc/85/83/26/720858326.db2.gz KXENGLUTYWSMCY-LSDHHAIUSA-N 1 0 400.857 2.325 20 30 HEEDRO COc1nc(N2CCC(F)(F)[C@]3(CC[N@H+](Cc4ccccn4)C3)C2)ncc1C#N ZINC001164907440 721694012 /nfs/dbraw/zinc/69/40/12/721694012.db2.gz SRSWPBGANSDDAP-IBGZPJMESA-N 1 0 400.433 2.490 20 30 HEEDRO CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2CCC[N@H+](CCCSCC#N)C2)CC1 ZINC000745942110 1078697211 /nfs/dbraw/zinc/69/72/11/1078697211.db2.gz BWROBWDPXANILO-QGZVFWFLSA-N 1 0 410.584 2.425 20 30 HEEDRO C[NH+]1CCC2(CC1)C[C@H](NC(=O)CCNC(=O)C1N=CC=CC1=O)c1ccccc1O2 ZINC000746126329 1078799200 /nfs/dbraw/zinc/79/92/00/1078799200.db2.gz WHPXASXEUSPZFG-SIUCFOQUSA-N 1 0 424.501 2.007 20 30 HEEDRO CC1CC[NH+]([C@H](CNC(=O)CCNC(=O)C2N=CC=CC2=O)c2ccccc2)CC1 ZINC000746152923 1078807533 /nfs/dbraw/zinc/80/75/33/1078807533.db2.gz NEXVPNHXXWKTGO-VCGVYRDQSA-N 1 0 410.518 2.492 20 30 HEEDRO C#CCN(C(=O)CN1CC[NH+](CC)CC1)[C@@H]1CCOc2ccc(Br)cc21 ZINC000746260267 1078827622 /nfs/dbraw/zinc/82/76/22/1078827622.db2.gz USZCMLJFMGXMHU-GOSISDBHSA-N 1 0 420.351 2.372 20 30 HEEDRO C[NH+](C)[C@@H]1Cc2ccccc2N(CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)C1 ZINC000766340948 1078853416 /nfs/dbraw/zinc/85/34/16/1078853416.db2.gz SYIVZCLTVAAYCH-XXBNENTESA-N 1 0 403.486 2.276 20 30 HEEDRO C[NH+](C)[C@H]1Cc2ccccc2N(CN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)C1 ZINC000766340947 1078853456 /nfs/dbraw/zinc/85/34/56/1078853456.db2.gz SYIVZCLTVAAYCH-WMZHIEFXSA-N 1 0 403.486 2.276 20 30 HEEDRO C[C@@H]1CC[N@H+](CCOc2ccc(NC(=O)CCNC(=O)C3N=CC=CC3=O)cc2)C1 ZINC000746330897 1078861545 /nfs/dbraw/zinc/86/15/45/1078861545.db2.gz ABXBZNQIIXSXNK-YIYXVTKBSA-N 1 0 412.490 2.262 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)CN1C(=O)COc2cc(Br)ccc21 ZINC000770808852 1079029798 /nfs/dbraw/zinc/02/97/98/1079029798.db2.gz XYSQCKKTXAYFAK-CQSZACIVSA-N 1 0 423.307 2.451 20 30 HEEDRO COc1ccc(C(=NO)Nc2cncc(C(=O)N3CCC([NH+]4CCCC4)CC3)c2)nc1 ZINC001169605356 1079342642 /nfs/dbraw/zinc/34/26/42/1079342642.db2.gz UAHOFKXVHNOUHM-UHFFFAOYSA-N 1 0 424.505 2.434 20 30 HEEDRO C=CCN(Cc1cccs1)C(=O)[C@H](C)[NH+]1CCC2(CC(C(=O)OC)=NO2)CC1 ZINC000771779561 1079499860 /nfs/dbraw/zinc/49/98/60/1079499860.db2.gz MBJUTALUFDMDLK-HNNXBMFYSA-N 1 0 405.520 2.435 20 30 HEEDRO CC[NH+]1CCN(c2ccc(C(=O)OCC(=O)NCc3cccc(C#N)c3)cc2)CC1 ZINC000741341153 1076473226 /nfs/dbraw/zinc/47/32/26/1076473226.db2.gz MLSJXGAWUONYLK-UHFFFAOYSA-N 1 0 406.486 2.173 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)S/C1=N\[C@@H](C)c1cccs1 ZINC000741449186 1076532302 /nfs/dbraw/zinc/53/23/02/1076532302.db2.gz LIOIZYOSYOUUNY-XBOAPZAJSA-N 1 0 406.577 2.200 20 30 HEEDRO CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(OC)c(F)c1 ZINC000741449482 1076533093 /nfs/dbraw/zinc/53/30/93/1076533093.db2.gz NAEFLQOKJZYNMP-MRXNPFEDSA-N 1 0 410.515 2.244 20 30 HEEDRO C#CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc2c(c1)CCC2 ZINC000741450525 1076537467 /nfs/dbraw/zinc/53/74/67/1076537467.db2.gz XCFXXVGCWGMQMG-LJQANCHMSA-N 1 0 412.559 2.198 20 30 HEEDRO COCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(C)c(F)c1 ZINC000741453559 1076538376 /nfs/dbraw/zinc/53/83/76/1076538376.db2.gz FBRLNOVJQZFBOT-QGZVFWFLSA-N 1 0 424.542 2.170 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cc(C)cc(C)c1 ZINC000741453563 1076538397 /nfs/dbraw/zinc/53/83/97/1076538397.db2.gz FDCJURJCXGSIAY-SFHVURJKSA-N 1 0 400.548 2.326 20 30 HEEDRO C#CCCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1 ZINC000742215529 1076800467 /nfs/dbraw/zinc/80/04/67/1076800467.db2.gz YVVSWHXPFZMNGE-SFHVURJKSA-N 1 0 400.548 2.490 20 30 HEEDRO CC[N@H+](C)C[C@H]1CCN(C(=O)CCCCC/N=C2/NS(=O)(=O)c3ccccc32)C1 ZINC000742915700 1076896955 /nfs/dbraw/zinc/89/69/55/1076896955.db2.gz PLAFAOXGUKBPLD-QGZVFWFLSA-N 1 0 420.579 2.086 20 30 HEEDRO C[C@@H]1C[C@@H](NC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)CC[N@@H+]1C ZINC000743108959 1076957982 /nfs/dbraw/zinc/95/79/82/1076957982.db2.gz GBZHTPOIXZUNOW-YIAMGWMBSA-N 1 0 407.540 2.104 20 30 HEEDRO CCC[NH+]1CCC(NC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)CC1 ZINC000743113642 1076960516 /nfs/dbraw/zinc/96/05/16/1076960516.db2.gz HLAQBOOHOMCCIB-NMWGTECJSA-N 1 0 421.567 2.495 20 30 HEEDRO C[C@@H]1C[C@@H](N(C)C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)CC[N@@H+]1C ZINC000743115652 1076962800 /nfs/dbraw/zinc/96/28/00/1076962800.db2.gz YBCGNQDYJQIZFB-SDHHDXMRSA-N 1 0 421.567 2.446 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc(N3CCCS3(=O)=O)cc2Cl)CC1 ZINC000743489554 1077060539 /nfs/dbraw/zinc/06/05/39/1077060539.db2.gz HOBFVKJHRKGMDM-UHFFFAOYSA-N 1 0 409.939 2.097 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2sccc2S(=O)(=O)NCc2ccco2)CC1 ZINC000743491436 1077060665 /nfs/dbraw/zinc/06/06/65/1077060665.db2.gz HTGYNVIPJLJNMO-UHFFFAOYSA-N 1 0 421.544 2.037 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CC[C@@H]2NC(=O)N(c3ccc(Cl)cc3)C2=O)CC1 ZINC000743492310 1077060729 /nfs/dbraw/zinc/06/07/29/1077060729.db2.gz TUYQZXKPFNZXRU-SFHVURJKSA-N 1 0 416.909 2.149 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)NCc1ccc(F)c(C[NH+](C)C)c1 ZINC000743914517 1077191331 /nfs/dbraw/zinc/19/13/31/1077191331.db2.gz UTOYABAEAVCMMI-UHFFFAOYSA-N 1 0 401.413 2.293 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)N[C@@H]1CC[N@@H+](CCCOCC)C[C@@H]1C ZINC000743913872 1077193166 /nfs/dbraw/zinc/19/31/66/1077193166.db2.gz MVXDPHWOFIBVPT-FUHWJXTLSA-N 1 0 419.497 2.029 20 30 HEEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(N3C[C@@H](C)O[C@H](C)C3)c(F)c2)CC1 ZINC000743946248 1077276417 /nfs/dbraw/zinc/27/64/17/1077276417.db2.gz IHZRZMSTTVYGPZ-HZPDHXFCSA-N 1 0 418.513 2.144 20 30 HEEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(N3CCSCC3)c(C)c2)CC1 ZINC000743947245 1077277233 /nfs/dbraw/zinc/27/72/33/1077277233.db2.gz VPIVCZOERVXUII-UHFFFAOYSA-N 1 0 402.564 2.253 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)Nc2cc3c(cc2Cl)OCCCO3)CC1 ZINC000772134079 1079722848 /nfs/dbraw/zinc/72/28/48/1079722848.db2.gz RLIMSFLRKNMJRQ-UHFFFAOYSA-N 1 0 406.866 2.328 20 30 HEEDRO C=C(Cl)CNC(=O)C(=O)Nc1cc(C)nn1[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000772485435 1079901202 /nfs/dbraw/zinc/90/12/02/1079901202.db2.gz CUKMLTCPAFLAOE-KRWDZBQOSA-N 1 0 401.898 2.446 20 30 HEEDRO CN1c2ccccc2N(C)C1=C1C(=N)N(C2CC[NH+]([C@@H]3CCC[C@H]3O)CC2)CC1=O ZINC000767679923 1080036800 /nfs/dbraw/zinc/03/68/00/1080036800.db2.gz OJWMFEBJLOTQHR-RTBURBONSA-N 1 0 409.534 2.024 20 30 HEEDRO C=C[C@@H]1CCCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)/C=C\c2ccccc2)CC1 ZINC000785998225 1080357183 /nfs/dbraw/zinc/35/71/83/1080357183.db2.gz ZOUHBLQASDUUMZ-ZZODWALSSA-N 1 0 403.548 2.172 20 30 HEEDRO CN(CCCC[NH+](C)C)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1 ZINC000786098126 1080393945 /nfs/dbraw/zinc/39/39/45/1080393945.db2.gz GJVNDDBOCREULQ-UZYVYHOESA-N 1 0 409.556 2.305 20 30 HEEDRO CN(CCCC[NH+](C)C)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1 ZINC000786100774 1080395095 /nfs/dbraw/zinc/39/50/95/1080395095.db2.gz ZGYMLLGYEHBACX-UZYVYHOESA-N 1 0 409.556 2.305 20 30 HEEDRO CC[C@@H](C#N)Oc1cccc(CNC(=O)C(=O)Nc2cnn(-c3cc[nH+]cc3)c2)c1 ZINC000768722357 1080739184 /nfs/dbraw/zinc/73/91/84/1080739184.db2.gz RJIBHDLKLUXYEF-SFHVURJKSA-N 1 0 404.430 2.203 20 30 HEEDRO C#C[C@@H](NC(=O)C(=O)NCc1ccccc1-c1ccc(C[NH+](C)C)cc1)[C@@H]1CCCO1 ZINC000786649309 1080755107 /nfs/dbraw/zinc/75/51/07/1080755107.db2.gz NCHWPDAIBIJCCN-PKTZIBPZSA-N 1 0 419.525 2.328 20 30 HEEDRO N#Cc1cccc(NC(=O)C(=O)NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000769024744 1080887842 /nfs/dbraw/zinc/88/78/42/1080887842.db2.gz QHOVJSDMDISETM-UHFFFAOYSA-N 1 0 417.513 2.345 20 30 HEEDRO C#CCOc1ccccc1CNC(=O)N[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1CO ZINC000769108406 1080936577 /nfs/dbraw/zinc/93/65/77/1080936577.db2.gz HXGYMTLSGGDFBY-FGZHOGPDSA-N 1 0 407.514 2.381 20 30 HEEDRO C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccc(Cl)cc2)[NH+](C)C)cc1 ZINC000746635262 1081007082 /nfs/dbraw/zinc/00/70/82/1081007082.db2.gz FLEDHGJGNSJXMD-IBGZPJMESA-N 1 0 419.934 2.284 20 30 HEEDRO C=CCn1c(-c2cnccn2)nn(CN2CCO[C@@H]3C[C@H]([NH+](C)C)CC[C@@H]32)c1=S ZINC000746636427 1081007439 /nfs/dbraw/zinc/00/74/39/1081007439.db2.gz BFZFUEPLLDIUMI-BPQIPLTHSA-N 1 0 415.567 2.198 20 30 HEEDRO COc1ccc(CNC(=O)C(=O)NC2CC[NH+](Cc3ccc(F)cc3)CC2)cc1C#N ZINC000787135311 1081021918 /nfs/dbraw/zinc/02/19/18/1081021918.db2.gz CWHHWJRGVURVDI-UHFFFAOYSA-N 1 0 424.476 2.103 20 30 HEEDRO CCN(CC)S(=O)(=O)c1ccc(N=NC2CCOC[C@@H]2C[NH+]2CCCCC2)nc1 ZINC000787150780 1081030903 /nfs/dbraw/zinc/03/09/03/1081030903.db2.gz FNECKDIEERMHQI-KRWDZBQOSA-N 1 0 423.583 2.402 20 30 HEEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)NCc2ccc(OC(C)C)c(OC)c2)CC1 ZINC000787231037 1081080579 /nfs/dbraw/zinc/08/05/79/1081080579.db2.gz DPVJDXICHGIZOW-UHFFFAOYSA-N 1 0 403.523 2.255 20 30 HEEDRO N#Cc1cc(N2CC[N@@H+]3C[C@H](Oc4cncnc4)C[C@@H]3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001164749929 720802143 /nfs/dbraw/zinc/80/21/43/720802143.db2.gz UVAULAUWNUMHRN-IAGOWNOFSA-N 1 0 417.429 2.147 20 30 HEEDRO CCOC(=O)c1cc(C)nc(N2C[C@@H]3CC[N@H+](Cc4cnn(C)c4)C[C@@H]3C2)c1C#N ZINC001164764290 721100599 /nfs/dbraw/zinc/10/05/99/721100599.db2.gz HDQHSFLOKAKMAJ-ZWKOTPCHSA-N 1 0 408.506 2.130 20 30 HEEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3nccc4ccc(C#N)cc43)CC2)C1 ZINC001164870405 721270105 /nfs/dbraw/zinc/27/01/05/721270105.db2.gz XUUQRGJVICOKMU-UHFFFAOYSA-N 1 0 407.518 2.113 20 30 HEEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(C(F)(F)c2ccnc(Cl)c2C#N)CC3)CC1 ZINC001164795292 721509503 /nfs/dbraw/zinc/50/95/03/721509503.db2.gz KCSBRCRDIPFCJW-UHFFFAOYSA-N 1 0 421.883 2.116 20 30 HEEDRO N#Cc1cc2c(nc1N1CC[C@H]3C[N@H+](Cc4cccnc4)CCO[C@@H]3C1)CCOC2 ZINC001164983329 722150509 /nfs/dbraw/zinc/15/05/09/722150509.db2.gz UFZGXQXMWFHWSL-PGRDOPGGSA-N 1 0 405.502 2.148 20 30 HEEDRO C=CCOc1ccc(/C=C/C(=O)N2CCN(C(=O)[C@H]3CCC[N@@H+]3C)CC2)cc1OC ZINC000766332498 1078550077 /nfs/dbraw/zinc/55/00/77/1078550077.db2.gz CHZYEIABJXFUJE-LHUXKHBRSA-N 1 0 413.518 2.038 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc(S(C)(=O)=O)c(Br)c2)CC1 ZINC000769908974 1078630624 /nfs/dbraw/zinc/63/06/24/1078630624.db2.gz HIMKRBFQGVTFOP-UHFFFAOYSA-N 1 0 413.337 2.070 20 30 HEEDRO CC[C@H](C#N)Oc1cc(CNC(=O)NC[C@H](C)C[NH+]2CCN(C)CC2)ccc1OC ZINC000745819055 1078649034 /nfs/dbraw/zinc/64/90/34/1078649034.db2.gz ILKFQXRYSPJVFO-PKOBYXMFSA-N 1 0 417.554 2.059 20 30 HEEDRO C#C[C@H](C)[N@@H+](C)CCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 ZINC000769962224 1078654753 /nfs/dbraw/zinc/65/47/53/1078654753.db2.gz CMPSCWIMYHBMCO-INIZCTEOSA-N 1 0 407.536 2.152 20 30 HEEDRO CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)N2CC[C@H]3CC[C@@H](C2)[N@@H+]3C)cc1 ZINC000746025299 1078741868 /nfs/dbraw/zinc/74/18/68/1078741868.db2.gz KNTNMWQPVZUWLM-HJBZLIQNSA-N 1 0 419.551 2.200 20 30 HEEDRO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)O[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000766367439 1078921889 /nfs/dbraw/zinc/92/18/89/1078921889.db2.gz WWPIIPSSGVKUSB-APWZRJJASA-N 1 0 413.499 2.043 20 30 HEEDRO COc1ccc(CN2CC[C@@H]([NH+]3CCN(c4cc(C#N)ccn4)CC3)CC2=O)cc1 ZINC001168944634 1079082352 /nfs/dbraw/zinc/08/23/52/1079082352.db2.gz PPQCVCYVWBDUKX-HXUWFJFHSA-N 1 0 405.502 2.275 20 30 HEEDRO CCOC(=O)c1cc(C#N)c(C)nc1N1CC[NH+]([C@@H]2CC[C@H](C[N+](=O)[O-])C2)CC1 ZINC001169035306 1079105279 /nfs/dbraw/zinc/10/52/79/1079105279.db2.gz KFJFZWFIBORDBN-DOTOQJQBSA-N 1 0 401.467 2.006 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)N(C)[C@H](C(=O)OC)c2cccc(Br)c2)CC1 ZINC000766599662 1079146181 /nfs/dbraw/zinc/14/61/81/1079146181.db2.gz BQCPWHSEBJVOFV-KRWDZBQOSA-N 1 0 407.308 2.467 20 30 HEEDRO C[C@@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[NH2+][C@@H](C)c1cccc(C#N)c1 ZINC001169166366 1079174912 /nfs/dbraw/zinc/17/49/12/1079174912.db2.gz BMCCKEAILXGXIL-HOTGVXAUSA-N 1 0 408.506 2.215 20 30 HEEDRO N#CC1(c2cccnc2NC[C@H]2CNC(=O)CO2)CC[NH+](Cc2ccccc2)CC1 ZINC001169270834 1079224160 /nfs/dbraw/zinc/22/41/60/1079224160.db2.gz JQUDIBLFRRAUBW-LJQANCHMSA-N 1 0 405.502 2.066 20 30 HEEDRO CCOC(=O)[C@H]1CC[C@@H]([NH+]2CCC(NC(=O)Nc3ccc(C#N)cc3)CC2)CO1 ZINC001169421950 1079279773 /nfs/dbraw/zinc/27/97/73/1079279773.db2.gz PERKICKGMLWFAW-RTBURBONSA-N 1 0 400.479 2.255 20 30 HEEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)Nc2ccc(N3CCOC[C@@H]3C)cc2)CC1 ZINC000739087425 1076042384 /nfs/dbraw/zinc/04/23/84/1076042384.db2.gz NZCMJNPYQKBTKZ-KRWDZBQOSA-N 1 0 400.523 2.007 20 30 HEEDRO C=C(C)C[NH+]1CCC(NC(=O)NC[C@H](O)c2cc(Cl)c3c(c2)OCCO3)CC1 ZINC000740051651 1076099473 /nfs/dbraw/zinc/09/94/73/1076099473.db2.gz VPCOQBZFWPRTPL-KRWDZBQOSA-N 1 0 409.914 2.484 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H]2CSCN2C(=O)c2ccc(Cl)cc2)CC1 ZINC000740735332 1076219891 /nfs/dbraw/zinc/21/98/91/1076219891.db2.gz AFAIDFQRGRJBOF-SFHVURJKSA-N 1 0 405.951 2.459 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)Cc2csc(NC(=O)c3ccoc3C)n2)CC1 ZINC000740736556 1076220594 /nfs/dbraw/zinc/22/05/94/1076220594.db2.gz ZOGCKKUPFPOVDE-UHFFFAOYSA-N 1 0 400.504 2.443 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CCNC(=O)c2ccc(Br)cc2)CC1 ZINC000740737705 1076222414 /nfs/dbraw/zinc/22/24/14/1076222414.db2.gz JYAVHAUBIKXMQT-UHFFFAOYSA-N 1 0 406.324 2.173 20 30 HEEDRO CCCC[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N(C)CCCC[NH+](C)C ZINC000740746748 1076231906 /nfs/dbraw/zinc/23/19/06/1076231906.db2.gz JZVVDVSDXJTBAK-QGZVFWFLSA-N 1 0 408.568 2.084 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@H](CCSC)NC(=O)c2ccccc2OC)CC1 ZINC000740748462 1076233031 /nfs/dbraw/zinc/23/30/31/1076233031.db2.gz JVODWUDYKFDPHT-IBGZPJMESA-N 1 0 417.575 2.151 20 30 HEEDRO COCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cc(C)ccc1F ZINC000741449329 1076532808 /nfs/dbraw/zinc/53/28/08/1076532808.db2.gz MGXUMIRGJYAGCF-KRWDZBQOSA-N 1 0 424.542 2.170 20 30 HEEDRO COCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cccc(C)c1 ZINC000741452881 1076538101 /nfs/dbraw/zinc/53/81/01/1076538101.db2.gz PAVVLBNZFPWFMX-QGZVFWFLSA-N 1 0 406.552 2.031 20 30 HEEDRO COCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cccc(C)c1C ZINC000741453657 1076538356 /nfs/dbraw/zinc/53/83/56/1076538356.db2.gz HAKQTEHVYXIIRX-SFHVURJKSA-N 1 0 420.579 2.339 20 30 HEEDRO C=C(C)C[NH+]1CCC(NC(=O)CCCN(C)C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000742067413 1076733339 /nfs/dbraw/zinc/73/33/39/1076733339.db2.gz GOKDGTDHGANWIL-UHFFFAOYSA-N 1 0 418.563 2.004 20 30 HEEDRO O=C(CCNC(=O)C1N=CC=CC1=O)N1CCC[N@H+](CCCc2ccccc2)CC1 ZINC000742249430 1076806113 /nfs/dbraw/zinc/80/61/13/1076806113.db2.gz ROFXPQFWMHVMAX-GHVJWSGMSA-N 1 0 410.518 2.070 20 30 HEEDRO COc1ccc(C[NH2+]Cc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1C#N ZINC000742368516 1076831016 /nfs/dbraw/zinc/83/10/16/1076831016.db2.gz CDNWDBUZIVJTRL-IBGZPJMESA-N 1 0 415.515 2.314 20 30 HEEDRO CC(C)[N@@H+]1CC[C@H](CNC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)C1 ZINC000743359381 1077031911 /nfs/dbraw/zinc/03/19/11/1077031911.db2.gz TYVGSNNSECTLPG-LTUQMTLXSA-N 1 0 421.567 2.351 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2[nH]nc3ccc(I)cc32)CC1 ZINC000743491690 1077060597 /nfs/dbraw/zinc/06/05/97/1077060597.db2.gz LATRDXNNCIWWHK-UHFFFAOYSA-N 1 0 422.270 2.385 20 30 HEEDRO COC(=O)CC[N@H+](CCC(=O)Nc1sc2c(c1C#N)CCC2)C1CCOCC1 ZINC000744427335 1077390540 /nfs/dbraw/zinc/39/05/40/1077390540.db2.gz RCMWNQLWXXSUFT-UHFFFAOYSA-N 1 0 405.520 2.481 20 30 HEEDRO CCOc1ccccc1NC(=O)CO[NH+]=C(N)c1ccc(N2CCC(O)CC2)cc1 ZINC000744442189 1077395645 /nfs/dbraw/zinc/39/56/45/1077395645.db2.gz CBECIDZKJXKNAZ-UHFFFAOYSA-N 1 0 412.490 2.322 20 30 HEEDRO CCN(C(=O)CO[NH+]=C(N)c1ccc(N2CCC(O)CC2)cc1)C1CCCCC1 ZINC000744443159 1077396417 /nfs/dbraw/zinc/39/64/17/1077396417.db2.gz UASOIGLOMMNFHM-UHFFFAOYSA-N 1 0 402.539 2.466 20 30 HEEDRO CCc1ccc(CNC(=O)CO[NH+]=C(N)c2ccc(N3CCC(O)CC3)cc2)s1 ZINC000744442453 1077397039 /nfs/dbraw/zinc/39/70/39/1077397039.db2.gz GCANQXLRBUYBHF-UHFFFAOYSA-N 1 0 416.547 2.225 20 30 HEEDRO Cc1ccccc1C[C@@H](C)NC(=O)CO[NH+]=C(N)c1ccc(N2CCC(O)CC2)cc1 ZINC000744443416 1077397062 /nfs/dbraw/zinc/39/70/62/1077397062.db2.gz WRRQVCQFEQALEV-GOSISDBHSA-N 1 0 424.545 2.340 20 30 HEEDRO Cn1cc(-c2nc(CO[NH+]=C(N)c3ccc(N4CCC(O)CC4)cc3)cs2)cn1 ZINC000744442491 1077397100 /nfs/dbraw/zinc/39/71/00/1077397100.db2.gz HVVPQGWMJKCKIT-UHFFFAOYSA-N 1 0 412.519 2.342 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)O[C@H](C)C(=O)N(C)CCOc2ccc(Cl)cc2)CC1 ZINC000772109861 1079713016 /nfs/dbraw/zinc/71/30/16/1079713016.db2.gz NXTIGNQBYOPKIC-MRXNPFEDSA-N 1 0 406.910 2.454 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)NCCc2ccc(OC(F)(F)F)cc2)CC1 ZINC000772112954 1079714841 /nfs/dbraw/zinc/71/48/41/1079714841.db2.gz GYTDWQFMRXGSBE-UHFFFAOYSA-N 1 0 412.408 2.132 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)CC1 ZINC000772116748 1079716247 /nfs/dbraw/zinc/71/62/47/1079716247.db2.gz WXXNZMDMYAECNM-SFHVURJKSA-N 1 0 409.442 2.439 20 30 HEEDRO C=C(Br)CNC(=O)C(=O)NC[C@H](c1cccc(OC)c1)[NH+](CC)CC ZINC000785619786 1080122325 /nfs/dbraw/zinc/12/23/25/1080122325.db2.gz KDVDTBZAAFMOLX-MRXNPFEDSA-N 1 0 412.328 2.219 20 30 HEEDRO Cc1nc(-c2ccc(C)cc2NC(=O)CO[NH+]=C(N)c2ccc(N(C)C)cc2)n[nH]1 ZINC000767828883 1080142014 /nfs/dbraw/zinc/14/20/14/1080142014.db2.gz UMFOYNNGISFYSM-UHFFFAOYSA-N 1 0 407.478 2.430 20 30 HEEDRO CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc(C[NH+]2CCC(CO)CC2)cc1 ZINC000785709158 1080216943 /nfs/dbraw/zinc/21/69/43/1080216943.db2.gz IIRWDNSFORIQSH-QFIPXVFZSA-N 1 0 401.507 2.102 20 30 HEEDRO C=CC[NH+]1CCC(NC(=O)C2C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H](C2)C3=O)CC1 ZINC000767985825 1080257524 /nfs/dbraw/zinc/25/75/24/1080257524.db2.gz YCBLIPFSMSQAEB-ALOPSCKCSA-N 1 0 405.539 2.215 20 30 HEEDRO C[NH2+]CCCc1[nH]nc(NC(=O)c2ccc(-n3cnc4ccccc43)nc2)c1C#N ZINC000768300463 1080472165 /nfs/dbraw/zinc/47/21/65/1080472165.db2.gz CIMAWPNJQLJROM-UHFFFAOYSA-N 1 0 400.446 2.420 20 30 HEEDRO C#CCOc1ccccc1CNC(=O)N[C@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1CO ZINC000769108410 1080937759 /nfs/dbraw/zinc/93/77/59/1080937759.db2.gz HXGYMTLSGGDFBY-YADHBBJMSA-N 1 0 407.514 2.381 20 30 HEEDRO N#Cc1ccc(F)c(CNC(=O)C(=O)NC2CC[NH+](Cc3ccc(F)cc3)CC2)c1 ZINC000787135283 1081022373 /nfs/dbraw/zinc/02/23/73/1081022373.db2.gz CEMKWYMXGJJYTA-UHFFFAOYSA-N 1 0 412.440 2.233 20 30 HEEDRO N#Cc1cccc(-c2cc(C(F)(F)N3CCN4CC[NH2+]C[C@@H]4C3)c(Cl)nn2)c1 ZINC001164400480 718844055 /nfs/dbraw/zinc/84/40/55/718844055.db2.gz YCTUCTOXKALOJO-OAHLLOKOSA-N 1 0 404.852 2.307 20 30 HEEDRO Cc1nc(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)c(Cl)cc1C#N ZINC001164717817 720206277 /nfs/dbraw/zinc/20/62/77/720206277.db2.gz IVDJNXUEEYKCMN-GOSISDBHSA-N 1 0 415.929 2.260 20 30 HEEDRO COc1nc(N2CC[C@@H]3[C@@H]2CCC(=O)N3CC2CC[NH+](C)CC2)c(F)cc1C#N ZINC001164831322 720335315 /nfs/dbraw/zinc/33/53/15/720335315.db2.gz QVAMZGIESSGSAP-ZWKOTPCHSA-N 1 0 401.486 2.012 20 30 HEEDRO Cc1nc(N2CCc3onc(C(=O)NCC[NH+](C)C)c3C2)c(C#N)c(C)c1Cl ZINC001164750673 720946804 /nfs/dbraw/zinc/94/68/04/720946804.db2.gz MNMHEBHGBAFVKU-UHFFFAOYSA-N 1 0 402.886 2.066 20 30 HEEDRO C[NH+](C)CCNC(=O)c1noc2c1CN(c1nc(C#N)c(Cl)cc1Cl)CC2 ZINC001164753325 720967962 /nfs/dbraw/zinc/96/79/62/720967962.db2.gz BXAJNRSOSXDHAU-UHFFFAOYSA-N 1 0 409.277 2.102 20 30 HEEDRO CCOC(=O)c1cc(C)nc(N2CC[N@@H+]3C[C@@H](OCc4cccnc4)C[C@H]3C2)c1C#N ZINC001164866559 721068167 /nfs/dbraw/zinc/06/81/67/721068167.db2.gz FLRWVQXPBVHCKO-OALUTQOASA-N 1 0 421.501 2.313 20 30 HEEDRO CN(C)C(=O)C[N@@H+]1CCOCC2(CCN(c3ccc(C4(C#N)CCC4)cn3)CC2)C1 ZINC001164869855 721272965 /nfs/dbraw/zinc/27/29/65/721272965.db2.gz QFDZNTZFXBLVBE-UHFFFAOYSA-N 1 0 411.550 2.034 20 30 HEEDRO Cc1nc(Cl)nc(N2CC[C@]3(C2)CCC[C@@H](C[NH+]2CCN(C)CC2)O3)c1C#N ZINC001164884486 721413532 /nfs/dbraw/zinc/41/35/32/721413532.db2.gz DJKUUTYBYUAYDV-JXFKEZNVSA-N 1 0 404.946 2.076 20 30 HEEDRO COCC[N@@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1ncc(C#N)c(OC)n1)CC2 ZINC001164790446 721454858 /nfs/dbraw/zinc/45/48/58/721454858.db2.gz ZCBNZLVACZQMGF-IBGZPJMESA-N 1 0 415.538 2.091 20 30 HEEDRO CN(Cc1cccnc1)[C@@H]1CN(c2ncc3c(c2C#N)CCC[NH2+]C3)[C@H]2CCCO[C@@H]12 ZINC001164794298 721526122 /nfs/dbraw/zinc/52/61/22/721526122.db2.gz BHPVEZVPWIQKEI-YTFSRNRJSA-N 1 0 418.545 2.252 20 30 HEEDRO N#Cc1cc2c(nc1N1CC[C@@H]3C[N@H+](Cc4cccnc4)CCO[C@H]3C1)CCOC2 ZINC001164983328 722150322 /nfs/dbraw/zinc/15/03/22/722150322.db2.gz UFZGXQXMWFHWSL-GCJKJVERSA-N 1 0 405.502 2.148 20 30 HEEDRO CCN(C[C@H]1CC[N@H+](Cc2ccccc2)C1)C(=O)CCNC(=O)C1N=CC=CC1=O ZINC000746329141 1078860408 /nfs/dbraw/zinc/86/04/08/1078860408.db2.gz CSKRIXVMKJQEKE-CWJYSFMFSA-N 1 0 410.518 2.274 20 30 HEEDRO CC(C)[NH+](CCCNC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21)C(C)C ZINC000746344085 1078867672 /nfs/dbraw/zinc/86/76/72/1078867672.db2.gz JACNUTRREHKSLW-UHFFFAOYSA-N 1 0 408.568 2.130 20 30 HEEDRO C[NH+](C)CCn1ccc(NC(=O)C(=O)NCc2cccc(-c3ccc(C#N)s3)c2)n1 ZINC000746415752 1078908381 /nfs/dbraw/zinc/90/83/81/1078908381.db2.gz YYDVRLAXZKVUNQ-UHFFFAOYSA-N 1 0 422.514 2.300 20 30 HEEDRO COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)C[NH2+]C2(C(N)=O)CCCC2)cc1 ZINC000746472218 1079021391 /nfs/dbraw/zinc/02/13/91/1079021391.db2.gz IDKLIKYYHBVUIJ-UHFFFAOYSA-N 1 0 409.490 2.301 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)s1 ZINC000770791649 1079019028 /nfs/dbraw/zinc/01/90/28/1079019028.db2.gz LVALGWYGSSYYRQ-WBVHZDCISA-N 1 0 412.577 2.487 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1cc(S(=O)(=O)N2CCC[C@H](C)C2)cn1C ZINC000770800925 1079023456 /nfs/dbraw/zinc/02/34/56/1079023456.db2.gz CPGNRQCORRYVHP-ZWKOTPCHSA-N 1 0 423.579 2.336 20 30 HEEDRO COc1ccc(C#N)cc1C[N@@H+]1CCC[C@@H](C(=O)NCCNC(=O)OC(C)(C)C)C1 ZINC000746466029 1079024795 /nfs/dbraw/zinc/02/47/95/1079024795.db2.gz NDPOAKOZCOPKFO-QGZVFWFLSA-N 1 0 416.522 2.420 20 30 HEEDRO Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)C[NH2+]C2(C(N)=O)CCCC2)c1C#N ZINC000746472715 1079027566 /nfs/dbraw/zinc/02/75/66/1079027566.db2.gz JKAOYXUGERWUOF-UHFFFAOYSA-N 1 0 411.481 2.490 20 30 HEEDRO CCOC(=O)COc1c(C#N)cc(Br)cc1-n1cc2c(n1)CC[C@H]([NH3+])C2 ZINC001168816663 1079036903 /nfs/dbraw/zinc/03/69/03/1079036903.db2.gz FTVYIPNQJUEGEB-AWEZNQCLSA-N 1 0 419.279 2.264 20 30 HEEDRO C#CC[NH+]1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1 ZINC000770850115 1079037414 /nfs/dbraw/zinc/03/74/14/1079037414.db2.gz FUXBXBAWRIAIHF-UHFFFAOYSA-N 1 0 400.504 2.334 20 30 HEEDRO N#Cc1ccc(OCC(=O)N2CC[NH+](CCCCCO)CC2)cc1Br ZINC001169063901 1079119627 /nfs/dbraw/zinc/11/96/27/1079119627.db2.gz HNPKXUHFJMAKGA-UHFFFAOYSA-N 1 0 410.312 2.006 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)NCc2ccc(Br)cc2N2CCOCC2)CC1 ZINC000771061874 1079121314 /nfs/dbraw/zinc/12/13/14/1079121314.db2.gz ALMZSFAWTVNGKU-UHFFFAOYSA-N 1 0 420.351 2.247 20 30 HEEDRO C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[N@H+](CCC#N)Cc1ccccc1 ZINC001169197362 1079182815 /nfs/dbraw/zinc/18/28/15/1079182815.db2.gz VHUGCSWSUOWJCH-GOSISDBHSA-N 1 0 422.533 2.408 20 30 HEEDRO C#CCCNC(=O)C(=O)Nc1cccc(N2CC[NH+](CCc3ccccc3)CC2)c1 ZINC000771203388 1079203502 /nfs/dbraw/zinc/20/35/02/1079203502.db2.gz RRGFRSVCAXJTBF-UHFFFAOYSA-N 1 0 404.514 2.129 20 30 HEEDRO CC[N@H+](CCC1CCN(C(=O)CCNC(=O)C2N=CC=CC2=O)CC1)CC1CC1 ZINC000771412916 1079311375 /nfs/dbraw/zinc/31/13/75/1079311375.db2.gz GTYQUFXPIURMBD-QURGRASLSA-N 1 0 402.539 2.264 20 30 HEEDRO C#CCCC[NH+]1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])CC1 ZINC000766894925 1079500140 /nfs/dbraw/zinc/50/01/40/1079500140.db2.gz HCUMPRCGAREURA-UHFFFAOYSA-N 1 0 408.524 2.161 20 30 HEEDRO C#CCNS(=O)(=O)c1ccc(C(=O)N(CC[NH+]2CCCC2)c2ccccc2)cc1 ZINC000739799421 1076076096 /nfs/dbraw/zinc/07/60/96/1076076096.db2.gz ATSXVSKMSWCLPD-UHFFFAOYSA-N 1 0 411.527 2.341 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 ZINC000740736275 1076220794 /nfs/dbraw/zinc/22/07/94/1076220794.db2.gz MGACNXKVNVIUAH-UHFFFAOYSA-N 1 0 417.575 2.008 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H](CCC)NC(=O)NCc2ccc(F)cc2)CC1 ZINC000740739133 1076229576 /nfs/dbraw/zinc/22/95/76/1076229576.db2.gz WPGTWZONNWGBEA-HXUWFJFHSA-N 1 0 402.514 2.398 20 30 HEEDRO CC(C)C[N@@H+]1CCO[C@H](COC(=O)c2ccc(S(=O)(=O)CCCC#N)cc2)C1 ZINC000741119399 1076379083 /nfs/dbraw/zinc/37/90/83/1076379083.db2.gz YJOCVEFRPQYGKL-SFHVURJKSA-N 1 0 408.520 2.278 20 30 HEEDRO C#CCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cccc(C#C)c1 ZINC000741449699 1076533025 /nfs/dbraw/zinc/53/30/25/1076533025.db2.gz PKBORUUOIPSQLZ-IBGZPJMESA-N 1 0 410.543 2.081 20 30 HEEDRO CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(OC)c(F)c1 ZINC000741449481 1076533040 /nfs/dbraw/zinc/53/30/40/1076533040.db2.gz NAEFLQOKJZYNMP-INIZCTEOSA-N 1 0 410.515 2.244 20 30 HEEDRO CCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(OC)cc1 ZINC000741453977 1076538044 /nfs/dbraw/zinc/53/80/44/1076538044.db2.gz HJVOFHIAVMKUBP-KRWDZBQOSA-N 1 0 406.552 2.495 20 30 HEEDRO N#Cc1cc(S(N)(=O)=O)ccc1NCCCC[NH+]1CCN(c2ccccc2)CC1 ZINC000742394636 1076833862 /nfs/dbraw/zinc/83/38/62/1076833862.db2.gz WEMYHJPZFINNJG-UHFFFAOYSA-N 1 0 413.547 2.220 20 30 HEEDRO C[C@@H](CC(=O)NCCC[N@H+](C)C1CCCCC1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742519405 1076847229 /nfs/dbraw/zinc/84/72/29/1076847229.db2.gz QZDRNLSQIDHSGB-INIZCTEOSA-N 1 0 420.579 2.275 20 30 HEEDRO CC[NH+](CC)CC1CCN(C(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000742595974 1076854647 /nfs/dbraw/zinc/85/46/47/1076854647.db2.gz NJQGTNRHHQGUTI-INIZCTEOSA-N 1 0 420.579 2.084 20 30 HEEDRO CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CC[C@H](C[N@H+](C)CC)C1 ZINC000742911329 1076891086 /nfs/dbraw/zinc/89/10/86/1076891086.db2.gz OOFNSYICCOTKDW-AEFFLSMTSA-N 1 0 420.579 2.084 20 30 HEEDRO CCC[NH+]1CCN(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)CC1 ZINC000743113353 1076961899 /nfs/dbraw/zinc/96/18/99/1076961899.db2.gz DYDDPKKGLJTKDI-DYTRJAOYSA-N 1 0 407.540 2.059 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)NC[C@H](c1cccc(OC)c1)[NH+](C)C ZINC000743878154 1077161213 /nfs/dbraw/zinc/16/12/13/1077161213.db2.gz ZBNKSURUFFYYJO-LJQANCHMSA-N 1 0 413.449 2.204 20 30 HEEDRO CC(=O)c1ccc(NC(=O)CO[NH+]=C(N)c2ccc(N3CCC(O)CC3)cc2)cc1 ZINC000744442485 1077397020 /nfs/dbraw/zinc/39/70/20/1077397020.db2.gz HSICXIYETAOPLN-UHFFFAOYSA-N 1 0 410.474 2.126 20 30 HEEDRO C[C@H](NC(=O)CO[NH+]=C(N)c1ccc(N2CCC(O)CC2)cc1)c1ccc(F)cc1 ZINC000744445862 1077397641 /nfs/dbraw/zinc/39/76/41/1077397641.db2.gz IFKGTELYNWZEIW-HNNXBMFYSA-N 1 0 414.481 2.301 20 30 HEEDRO Cc1c(-c2cc(CO[NH+]=C(N)c3ccc(N4CCC(O)CC4)cc3)on2)cnn1C ZINC000767117729 1079684990 /nfs/dbraw/zinc/68/49/90/1079684990.db2.gz KKPWZDGDYRXLDJ-UHFFFAOYSA-N 1 0 410.478 2.182 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)CC1 ZINC000772112811 1079714741 /nfs/dbraw/zinc/71/47/41/1079714741.db2.gz AOEFNEGSLXPYTB-JOCHJYFZSA-N 1 0 414.502 2.160 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC1 ZINC000772116242 1079716091 /nfs/dbraw/zinc/71/60/91/1079716091.db2.gz OSDKBFGLTBURHU-UHFFFAOYSA-N 1 0 412.515 2.165 20 30 HEEDRO CC(C)Oc1ccc(NC(=O)C(=O)NC2CC[NH+](C[C@@H]3CCCO3)CC2)cc1C#N ZINC000772477549 1079896301 /nfs/dbraw/zinc/89/63/01/1079896301.db2.gz FDHBJGSNACHQLZ-IBGZPJMESA-N 1 0 414.506 2.044 20 30 HEEDRO CN1c2ccccc2N(C)C1=C1C(=N)N(C2CC[NH+]([C@H]3CCCC[C@@H]3O)CC2)CC1=O ZINC000767677914 1080034449 /nfs/dbraw/zinc/03/44/49/1080034449.db2.gz GYUDWEYNFKNYFX-PMACEKPBSA-N 1 0 423.561 2.414 20 30 HEEDRO C=CCn1c(C)cc(C(=O)COC(=O)[C@H]2CC(=O)N(C[C@H]3CCC[N@H+]3CC)C2)c1C ZINC000785652208 1080105207 /nfs/dbraw/zinc/10/52/07/1080105207.db2.gz IBPJXSPRUHVUMU-RBUKOAKNSA-N 1 0 415.534 2.350 20 30 HEEDRO N#Cc1ccsc1N1CC[C@@H](OC(=O)CC2([NH+]3CCOCC3)CCCC2)C1=O ZINC000786100051 1080396038 /nfs/dbraw/zinc/39/60/38/1080396038.db2.gz ZISCABCPNKYDQN-MRXNPFEDSA-N 1 0 403.504 2.303 20 30 HEEDRO C#CCNS(=O)(=O)c1cccc(C(=O)NCC[C@H](C)[N@H+](C)Cc2ccccc2)c1 ZINC000746625740 1080949372 /nfs/dbraw/zinc/94/93/72/1080949372.db2.gz SLPMRZCRXZVGCR-SFHVURJKSA-N 1 0 413.543 2.239 20 30 HEEDRO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+](C)C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000769161931 1080978948 /nfs/dbraw/zinc/97/89/48/1080978948.db2.gz BRIJMNHUHHKXEU-IBGZPJMESA-N 1 0 421.586 2.010 20 30 HEEDRO N#Cc1ccc2c(c1)ncnc2N(CC[NH3+])S(=O)(=O)c1cccc2cnccc21 ZINC001170070332 1081053431 /nfs/dbraw/zinc/05/34/31/1081053431.db2.gz ACQOEDYEIRVKRZ-UHFFFAOYSA-N 1 0 404.455 2.204 20 30 HEEDRO CNC(=O)C[N@@H+]1CCCC12CCN(c1nc(C#N)ccc1NC(=O)C(C)(C)C)CC2 ZINC001164687471 719732494 /nfs/dbraw/zinc/73/24/94/719732494.db2.gz XWSILYJBRBMOEA-UHFFFAOYSA-N 1 0 412.538 2.119 20 30 HEEDRO N#Cc1c[nH]c2nc(N3CC[C@@H]4[C@H](C[C@H](Cn5cncn5)[N@@H+]4CC4CC4)C3)ccc12 ZINC001164745769 720833284 /nfs/dbraw/zinc/83/32/84/720833284.db2.gz NGZFQTFHBOYOFN-YVWKXTFCSA-N 1 0 402.506 2.405 20 30 HEEDRO N#Cc1cncc(N2CC[C@@]3(C2)C[N@H+](CC2CC2)C[C@@H]3COCc2cccnc2)n1 ZINC001164747305 720877730 /nfs/dbraw/zinc/87/77/30/720877730.db2.gz BBWFOUZLIPNTRB-OFNKIYASSA-N 1 0 404.518 2.498 20 30 HEEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(C(F)(F)c2nc(Cl)ccc2C#N)CC3)CC1 ZINC001164797872 721514867 /nfs/dbraw/zinc/51/48/67/721514867.db2.gz PMRSMLGHPONVNN-UHFFFAOYSA-N 1 0 421.883 2.116 20 30 HEEDRO CC(C)CN(CC(C)C)C(=O)CON=C(N)c1ccc(CN2CCOCC2)cc1 ZINC000745450977 1078487397 /nfs/dbraw/zinc/48/73/97/1078487397.db2.gz YGOGBDPNJXPQRW-UHFFFAOYSA-N 1 0 404.555 2.296 20 30 HEEDRO CC[C@H](C#N)Oc1cc(CNC(=O)NC[C@@H](C)C[NH+]2CCN(C)CC2)ccc1OC ZINC000745819052 1078648973 /nfs/dbraw/zinc/64/89/73/1078648973.db2.gz ILKFQXRYSPJVFO-IEBWSBKVSA-N 1 0 417.554 2.059 20 30 HEEDRO COC(=O)CC(C)(C)[NH2+]CC(=O)Nc1c(C#N)c2c(n1C[C@H]1CCCO1)CCCC2 ZINC000770190305 1078753322 /nfs/dbraw/zinc/75/33/22/1078753322.db2.gz HXCFSRWPFLGPGE-OAHLLOKOSA-N 1 0 416.522 2.287 20 30 HEEDRO COC(=O)CC(C)(C)[NH2+]CC(=O)Nc1c(C#N)c2c(n1C[C@@H]1CCCO1)CCCC2 ZINC000770190304 1078753555 /nfs/dbraw/zinc/75/35/55/1078753555.db2.gz HXCFSRWPFLGPGE-HNNXBMFYSA-N 1 0 416.522 2.287 20 30 HEEDRO CCN(C[C@@H]1CC[N@H+](Cc2ccccc2)C1)C(=O)CCNC(=O)C1N=CC=CC1=O ZINC000746329142 1078860432 /nfs/dbraw/zinc/86/04/32/1078860432.db2.gz CSKRIXVMKJQEKE-VCGVYRDQSA-N 1 0 410.518 2.274 20 30 HEEDRO C=CCNS(=O)(=O)c1cc(C(=O)N2CC[C@@H](C[N@H+](C)CC3CC3)C2)ccc1F ZINC000746343644 1078867099 /nfs/dbraw/zinc/86/70/99/1078867099.db2.gz HVRINQNVRUHLJJ-INIZCTEOSA-N 1 0 409.527 2.094 20 30 HEEDRO C[C@@H]1C[C@H](C)C[N@@H+](Cc2ccc(CNC(=O)C(=O)Nc3cnn(CC#N)c3)cc2)C1 ZINC000746353621 1078871250 /nfs/dbraw/zinc/87/12/50/1078871250.db2.gz HQOXNCPDYVWOAU-CALCHBBNSA-N 1 0 408.506 2.139 20 30 HEEDRO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)O[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000766367441 1078921959 /nfs/dbraw/zinc/92/19/59/1078921959.db2.gz WWPIIPSSGVKUSB-LPHOPBHVSA-N 1 0 413.499 2.043 20 30 HEEDRO COc1ccc(Cn2nc(C)c(C[NH2+]CCNC(=O)C3N=CC=CC3=O)c2C)cc1 ZINC000766440300 1079005739 /nfs/dbraw/zinc/00/57/39/1079005739.db2.gz VJDMIXOXXGSDDC-DQRAZIAOSA-N 1 0 409.490 2.173 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000770801391 1079023574 /nfs/dbraw/zinc/02/35/74/1079023574.db2.gz BQPWIGLHMCJVFR-MOPGFXCFSA-N 1 0 406.548 2.364 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)OCO2 ZINC000770809127 1079029414 /nfs/dbraw/zinc/02/94/14/1079029414.db2.gz ZFYFXBPJTBRPSK-WMZOPIPTSA-N 1 0 400.475 2.297 20 30 HEEDRO NC(=O)[C@@H](CO)Nc1ccc(/C=[NH+]\CC/N=C\c2ccc(Br)cc2)cc1 ZINC001169332885 1079236189 /nfs/dbraw/zinc/23/61/89/1079236189.db2.gz SOJVJDWZQFWYSX-PDYUPKTOSA-N 1 0 417.307 2.245 20 30 HEEDRO COc1ccc([C@]2(C)NC(=O)N(N=Cc3ccc(N4CC[NH+](C)CC4)cc3)C2=O)cc1 ZINC000771550812 1079382971 /nfs/dbraw/zinc/38/29/71/1079382971.db2.gz SHAMAKRVTCZMJX-QHCPKHFHSA-N 1 0 421.501 2.248 20 30 HEEDRO CS(=O)(=O)C1CCC([N@@H+]2CC[C@]3(CC(=O)N(c4cccc(C#N)c4)C3)C2)CC1 ZINC001169884356 1079458249 /nfs/dbraw/zinc/45/82/49/1079458249.db2.gz CAJBVTAFOJNAOO-XTXLOEGASA-N 1 0 401.532 2.343 20 30 HEEDRO C[NH+](C)CCOc1ccccc1N1CCN(C(=O)COc2cccc(C#N)c2)CC1 ZINC000737729368 1075926761 /nfs/dbraw/zinc/92/67/61/1075926761.db2.gz UYKBCMTVCPHLQU-UHFFFAOYSA-N 1 0 408.502 2.226 20 30 HEEDRO N#Cc1c2[nH]c3ccccc3n2c(=O)cc1CN1CCC[N@H+](C[C@@H]2CCCO2)CC1 ZINC000738316346 1075988421 /nfs/dbraw/zinc/98/84/21/1075988421.db2.gz CSRFGHHDVMEBJB-RBUKOAKNSA-N 1 0 405.502 2.410 20 30 HEEDRO C=CCSCCNC(=O)C(=O)Nc1ccc(N2CCC(C[NH+](C)C)CC2)cc1 ZINC000739084735 1076041330 /nfs/dbraw/zinc/04/13/30/1076041330.db2.gz CVTODUBTPZGSLA-UHFFFAOYSA-N 1 0 404.580 2.439 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)CC1 ZINC000740736113 1076220835 /nfs/dbraw/zinc/22/08/35/1076220835.db2.gz FBWBMHGDVFGENV-QGZVFWFLSA-N 1 0 423.604 2.061 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)CC1 ZINC000740738077 1076222020 /nfs/dbraw/zinc/22/20/20/1076222020.db2.gz SYOIEHASKNPGLJ-UHFFFAOYSA-N 1 0 400.500 2.471 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H]2CCN(c3cccc(Br)c3)C2=O)CC1 ZINC000740748560 1076233131 /nfs/dbraw/zinc/23/31/31/1076233131.db2.gz OMPVSUPOFPMOTQ-SFHVURJKSA-N 1 0 418.335 2.406 20 30 HEEDRO COCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cc(C)ccc1F ZINC000741449330 1076532813 /nfs/dbraw/zinc/53/28/13/1076532813.db2.gz MGXUMIRGJYAGCF-QGZVFWFLSA-N 1 0 424.542 2.170 20 30 HEEDRO COCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(C)cc1 ZINC000741456678 1076535326 /nfs/dbraw/zinc/53/53/26/1076535326.db2.gz QYNULJQUNAEWHP-QGZVFWFLSA-N 1 0 406.552 2.031 20 30 HEEDRO C#CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cc(C)ccc1F ZINC000741450691 1076537422 /nfs/dbraw/zinc/53/74/22/1076537422.db2.gz ZLXNWZNLTADOSG-QGZVFWFLSA-N 1 0 404.511 2.157 20 30 HEEDRO C#CCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1C ZINC000741452184 1076537790 /nfs/dbraw/zinc/53/77/90/1076537790.db2.gz AKLONOLRBUPPNK-GOSISDBHSA-N 1 0 400.548 2.408 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(C)c(C)c1 ZINC000741452982 1076538130 /nfs/dbraw/zinc/53/81/30/1076538130.db2.gz QWCXUZUFFSCWBX-SFHVURJKSA-N 1 0 400.548 2.326 20 30 HEEDRO C#CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cc(C)cc(C)c1 ZINC000741453561 1076538380 /nfs/dbraw/zinc/53/83/80/1076538380.db2.gz FDCJURJCXGSIAY-GOSISDBHSA-N 1 0 400.548 2.326 20 30 HEEDRO CS(=O)(=O)[C@H]1CCCC1=NNC(=S)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000741454335 1076538705 /nfs/dbraw/zinc/53/87/05/1076538705.db2.gz AWHZFWWAUOWOLJ-SFHVURJKSA-N 1 0 408.593 2.068 20 30 HEEDRO C#CCCCN1C(=O)[C@@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccccc1OC ZINC000742214094 1076800251 /nfs/dbraw/zinc/80/02/51/1076800251.db2.gz UXGRCNUVHFUTKH-GOSISDBHSA-N 1 0 416.547 2.108 20 30 HEEDRO CC[NH+](CC)[C@H](CNC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21)CC(C)C ZINC000742668714 1076862785 /nfs/dbraw/zinc/86/27/85/1076862785.db2.gz AESYZJKZETZYRI-SJORKVTESA-N 1 0 422.595 2.376 20 30 HEEDRO CN(CC[NH+]1CCCC1)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1 ZINC000743114867 1076961541 /nfs/dbraw/zinc/96/15/41/1076961541.db2.gz RKTZFGWBEGETPB-DYTRJAOYSA-N 1 0 407.540 2.059 20 30 HEEDRO C#CCNC(=O)C1CC[NH+]([C@@H]2CCCN(c3ccc(OC(F)F)cc3)C2=O)CC1 ZINC000743843766 1077149065 /nfs/dbraw/zinc/14/90/65/1077149065.db2.gz UINVNCDHFCOJNP-GOSISDBHSA-N 1 0 405.445 2.245 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)NC[C@H](c1cccc(F)c1)[NH+](C)C ZINC000743878160 1077161682 /nfs/dbraw/zinc/16/16/82/1077161682.db2.gz ZGUYNPRHNBNKCF-GOSISDBHSA-N 1 0 401.413 2.334 20 30 HEEDRO CC(C)Oc1ccc(C#N)cc1NC(=O)C(=O)NC1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000743947873 1077278204 /nfs/dbraw/zinc/27/82/04/1077278204.db2.gz VEFXKVOZZYLEMH-GOSISDBHSA-N 1 0 414.506 2.044 20 30 HEEDRO CC(C)Oc1ccc(C#N)cc1NC(=O)C(=O)NC1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000743947874 1077278265 /nfs/dbraw/zinc/27/82/65/1077278265.db2.gz VEFXKVOZZYLEMH-SFHVURJKSA-N 1 0 414.506 2.044 20 30 HEEDRO NC(=[NH+]OCC(=O)NCc1cccc(Cl)c1)c1ccc(N2CCC(O)CC2)cc1 ZINC000744442512 1077397157 /nfs/dbraw/zinc/39/71/57/1077397157.db2.gz IEBJVSYHWHITRO-UHFFFAOYSA-N 1 0 416.909 2.254 20 30 HEEDRO CC(=O)c1cccc(NC(=O)CO[NH+]=C(N)c2ccc(N3CCC(O)CC3)cc2)c1 ZINC000744446405 1077398178 /nfs/dbraw/zinc/39/81/78/1077398178.db2.gz XVUQLPLHIKKPCR-UHFFFAOYSA-N 1 0 410.474 2.126 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)NCCOc2ccc(C(F)(F)F)cc2)CC1 ZINC000772109344 1079712898 /nfs/dbraw/zinc/71/28/98/1079712898.db2.gz BRXDPYPSDXAIMZ-UHFFFAOYSA-N 1 0 412.408 2.089 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N[C@@H](C)c2cc(OC)c(OC)cc2C)CC1 ZINC000772116199 1079716215 /nfs/dbraw/zinc/71/62/15/1079716215.db2.gz NYZYHIGDAKTXKA-INIZCTEOSA-N 1 0 402.491 2.078 20 30 HEEDRO C#CC[N@@H+](CCCOC(=O)NC(N)=O)[C@H]1CCOc2ccc(Br)cc21 ZINC000772176938 1079726904 /nfs/dbraw/zinc/72/69/04/1079726904.db2.gz ASJAATINQDZJGO-AWEZNQCLSA-N 1 0 410.268 2.403 20 30 HEEDRO COc1cccc(S(C)(=O)=O)c1[N-][NH+]=Cc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000767393352 1079844334 /nfs/dbraw/zinc/84/43/34/1079844334.db2.gz IESGPHSEFUIKIL-UHFFFAOYSA-N 1 0 402.520 2.297 20 30 HEEDRO NC(=[NH+]OCCOCC(F)(F)C(F)(F)F)c1ccc(N2CCC(O)CC2)cc1 ZINC000786747356 1080791830 /nfs/dbraw/zinc/79/18/30/1080791830.db2.gz VHSIRXHATPDOEY-UHFFFAOYSA-N 1 0 411.371 2.499 20 30 HEEDRO CCCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NC1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000787106237 1081017637 /nfs/dbraw/zinc/01/76/37/1081017637.db2.gz NIQRQJDOGDUJKD-NRFANRHFSA-N 1 0 412.534 2.056 20 30 HEEDRO Cc1ccc(S(=O)(=O)NN=C2CCOC[C@@H]2C[NH+]2CCCCC2)cc1[N+](=O)[O-] ZINC000787147006 1081029681 /nfs/dbraw/zinc/02/96/81/1081029681.db2.gz ANRUZHFWCIFDAR-HNNXBMFYSA-N 1 0 410.496 2.060 20 30 HEEDRO C[NH+](C)CCNC(=O)C[C@@H]1CC2(CCN(c3nccnc3C#N)CC2)c2ccccc21 ZINC001164679957 719657184 /nfs/dbraw/zinc/65/71/84/719657184.db2.gz BIPKFZVWYYFOPG-GOSISDBHSA-N 1 0 418.545 2.442 20 30 HEEDRO Cc1nc(Cl)nc(N2CCCn3c(=O)cc(C[N@@H+](C)C(C)C)nc3C2)c1C#N ZINC001164814093 720224353 /nfs/dbraw/zinc/22/43/53/720224353.db2.gz SVCAGXMZMBKRRS-UHFFFAOYSA-N 1 0 401.902 2.117 20 30 HEEDRO C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@H]2CCN3c2nc(Cl)c(C#N)cc2C#N)CC1 ZINC001164833376 720317040 /nfs/dbraw/zinc/31/70/40/720317040.db2.gz WJZPPWBQARMDTD-ZWKOTPCHSA-N 1 0 412.925 2.390 20 30 HEEDRO COC(=O)c1cc(C#N)cnc1N1CC[C@@H]2[C@H](C[C@H](Cn3cccn3)[N@@H+]2C(C)C)C1 ZINC001164841549 720633093 /nfs/dbraw/zinc/63/30/93/720633093.db2.gz SVSJZTMXFSOUNA-QWFCFKBJSA-N 1 0 408.506 2.314 20 30 HEEDRO C=CCOc1cc(C)nc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)n1 ZINC001164742651 720829940 /nfs/dbraw/zinc/82/99/40/720829940.db2.gz QGWMWVGPZCIXKV-HSALFYBXSA-N 1 0 409.538 2.321 20 30 HEEDRO N#Cc1cc2c(nc1N1CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C1)CCC2 ZINC001164739538 720847098 /nfs/dbraw/zinc/84/70/98/720847098.db2.gz AZVCASGNYNKSAB-JAXLGGSGSA-N 1 0 403.534 2.413 20 30 HEEDRO COCC[N@@H+]1CCO[C@@H]2CN(C(F)(F)c3cnc(Cl)c(C#N)c3)CC[C@H]2C1 ZINC001164857358 720857103 /nfs/dbraw/zinc/85/71/03/720857103.db2.gz QJRAKNICUYQPFU-XJKSGUPXSA-N 1 0 400.857 2.325 20 30 HEEDRO CN1CC[NH+](C[C@@H]2CCC[C@]3(CCN(c4ncnc5ccc(C#N)cc54)C3)O2)CC1 ZINC001164894554 721392885 /nfs/dbraw/zinc/39/28/85/721392885.db2.gz YZOFHUOLPHAAEB-WMZHIEFXSA-N 1 0 406.534 2.267 20 30 HEEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(c2cc(C#C[Si](C)(C)C)ccn2)CC3)CC1 ZINC001164794374 721521877 /nfs/dbraw/zinc/52/18/77/721521877.db2.gz CLNROPMDPRDAHG-UHFFFAOYSA-N 1 0 408.626 2.275 20 30 HEEDRO N#Cc1c[nH]c2ncnc(N3CCC4(CC3)COCC[N@H+](Cc3ccncc3)C4)c12 ZINC001164958938 722051635 /nfs/dbraw/zinc/05/16/35/722051635.db2.gz HZBVQODPCQRCPH-UHFFFAOYSA-N 1 0 403.490 2.344 20 30 HEEDRO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1C[C@@H]2C[N@@H+](CC3CC3)C[C@H](C1)O2 ZINC001164967208 722073672 /nfs/dbraw/zinc/07/36/72/722073672.db2.gz NWYIKVUYHIDRJS-KDURUIRLSA-N 1 0 413.594 2.397 20 30 HEEDRO N#Cc1cc2c(nc1N1CC[C@H]3C[N@H+](Cc4cccnc4)CCO[C@H]3C1)CCOC2 ZINC001164983327 722150448 /nfs/dbraw/zinc/15/04/48/722150448.db2.gz UFZGXQXMWFHWSL-AVRDEDQJSA-N 1 0 405.502 2.148 20 30 HEEDRO CC(C)[N@H+](CCC(=O)NN1C(=O)NC2(CCCCC2)C1=O)Cc1ccc(C#N)cc1 ZINC000746133330 1078801738 /nfs/dbraw/zinc/80/17/38/1078801738.db2.gz JOSORNZIMTXZKW-UHFFFAOYSA-N 1 0 411.506 2.445 20 30 HEEDRO N#CCOc1cc(F)ccc1NC(=O)C(=O)N1CC[C@H]2[C@@H](CCC[N@@H+]2C2CC2)C1 ZINC000746453109 1078980676 /nfs/dbraw/zinc/98/06/76/1078980676.db2.gz MZAWLWUMMLNKGJ-KSSFIOAISA-N 1 0 400.454 2.142 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000770801397 1079023480 /nfs/dbraw/zinc/02/34/80/1079023480.db2.gz BQPWIGLHMCJVFR-RBUKOAKNSA-N 1 0 406.548 2.364 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)Cn1cnc2ccc(Br)cc2c1=O ZINC000770802094 1079024205 /nfs/dbraw/zinc/02/42/05/1079024205.db2.gz MOXNLPHMFHUIEC-AWEZNQCLSA-N 1 0 420.307 2.436 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1 ZINC000770803957 1079026058 /nfs/dbraw/zinc/02/60/58/1079026058.db2.gz XELDJYPUZKKJMR-CABCVRRESA-N 1 0 400.928 2.284 20 30 HEEDRO C=CCN1CCN(C)C2(CC[NH+]([C@H]3C[C@@H](C)N(C(=O)OC(C)(C)C)C3)CC2)C1=O ZINC001168861787 1079056496 /nfs/dbraw/zinc/05/64/96/1079056496.db2.gz ABFGBYZVMWAUSP-MSOLQXFVSA-N 1 0 406.571 2.179 20 30 HEEDRO CCOC(=O)[C@H]1CC[C@H]([NH+]2CCC(NC(=O)Nc3ccc(C#N)cc3)CC2)CO1 ZINC001169421949 1079279747 /nfs/dbraw/zinc/27/97/47/1079279747.db2.gz PERKICKGMLWFAW-RBUKOAKNSA-N 1 0 400.479 2.255 20 30 HEEDRO CC[C@H](C#N)Oc1cc(CNC(=O)N[C@H](C)CC[NH+]2CCN(C)CC2)ccc1OC ZINC000771321651 1079286229 /nfs/dbraw/zinc/28/62/29/1079286229.db2.gz ORSBUAABSCHBAK-IEBWSBKVSA-N 1 0 417.554 2.201 20 30 HEEDRO C=CCN(Cc1cccs1)C(=O)[C@@H](C)[NH+]1CCC2(CC(C(=O)OC)=NO2)CC1 ZINC000771779565 1079499847 /nfs/dbraw/zinc/49/98/47/1079499847.db2.gz MBJUTALUFDMDLK-OAHLLOKOSA-N 1 0 405.520 2.435 20 30 HEEDRO COc1cc(C#N)ccc1C[N@@H+]1CCC[C@@H](C(=O)NCCNC(=O)OC(C)(C)C)C1 ZINC000766896839 1079500628 /nfs/dbraw/zinc/50/06/28/1079500628.db2.gz XKMQGLPHMHKICR-GOSISDBHSA-N 1 0 416.522 2.420 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CCNC(=O)c2cc(F)ccc2Br)CC1 ZINC000740737852 1076222363 /nfs/dbraw/zinc/22/23/63/1076222363.db2.gz LMFZNZRALOFOLY-UHFFFAOYSA-N 1 0 424.314 2.312 20 30 HEEDRO CN(C)c1cc[n+](C(C(=O)c2cnn(C)c2)C(=S)Nc2ccccc2C#N)cc1 ZINC000741238097 1076430857 /nfs/dbraw/zinc/43/08/57/1076430857.db2.gz GGPAVVQZSOXPIE-UHFFFAOYSA-O 1 0 405.507 2.448 20 30 HEEDRO CCO[C@@H]1C[C@@H](O)C12CC[NH+](Cc1cc(=O)n3c4ccccc4[nH]c3c1C#N)CC2 ZINC000741254589 1076445183 /nfs/dbraw/zinc/44/51/83/1076445183.db2.gz HENOCFOTDGHECZ-NSISKUIASA-N 1 0 406.486 2.476 20 30 HEEDRO CC[NH+]1CCN(c2ccc(C(=O)OCC(=O)NCc3ccc(C#N)cc3)cc2)CC1 ZINC000741340128 1076471911 /nfs/dbraw/zinc/47/19/11/1076471911.db2.gz AAMJHMQUVFOOAU-UHFFFAOYSA-N 1 0 406.486 2.173 20 30 HEEDRO N#CCCN(CCC#N)C(=O)COC(=O)[C@@H]1CCC[N@@H+](Cc2cccc(F)c2)C1 ZINC000741324734 1076476710 /nfs/dbraw/zinc/47/67/10/1076476710.db2.gz DNMNBFXZPKFGLZ-GOSISDBHSA-N 1 0 400.454 2.237 20 30 HEEDRO CC[NH+]1CCN(c2ccc(C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)cc2)CC1 ZINC000741342549 1076486740 /nfs/dbraw/zinc/48/67/40/1076486740.db2.gz QTWQKCPZBKKHMD-JTSKRJEESA-N 1 0 400.523 2.428 20 30 HEEDRO C=CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1OC ZINC000741448600 1076532802 /nfs/dbraw/zinc/53/28/02/1076532802.db2.gz BZIBYSRNZUDPMF-KRWDZBQOSA-N 1 0 404.536 2.271 20 30 HEEDRO C#CCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cccc(C#C)c1 ZINC000741449700 1076533030 /nfs/dbraw/zinc/53/30/30/1076533030.db2.gz PKBORUUOIPSQLZ-LJQANCHMSA-N 1 0 410.543 2.081 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cccc(C)c1C ZINC000741458009 1076535222 /nfs/dbraw/zinc/53/52/22/1076535222.db2.gz VFFGXHNQUONYCD-SFHVURJKSA-N 1 0 400.548 2.326 20 30 HEEDRO C#CCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1C ZINC000741452185 1076537835 /nfs/dbraw/zinc/53/78/35/1076537835.db2.gz AKLONOLRBUPPNK-SFHVURJKSA-N 1 0 400.548 2.408 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(C)c(F)c1 ZINC000741454574 1076538747 /nfs/dbraw/zinc/53/87/47/1076538747.db2.gz KFTBSGMRASWCHM-KRWDZBQOSA-N 1 0 404.511 2.157 20 30 HEEDRO C#CCCCN1C(=O)[C@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccccc1OC ZINC000742214095 1076800208 /nfs/dbraw/zinc/80/02/08/1076800208.db2.gz UXGRCNUVHFUTKH-SFHVURJKSA-N 1 0 416.547 2.108 20 30 HEEDRO C[C@H](CC(=O)Nc1ccccc1C[NH+](C)C)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742532186 1076848206 /nfs/dbraw/zinc/84/82/06/1076848206.db2.gz UHGLDUUKVDIYRC-CQSZACIVSA-N 1 0 400.504 2.204 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)N2CCN(Cc3csc([C@@H](C)OCC)n3)CC2)CC1 ZINC000742735014 1076872080 /nfs/dbraw/zinc/87/20/80/1076872080.db2.gz FRXBMDLEERPFOA-QGZVFWFLSA-N 1 0 404.580 2.230 20 30 HEEDRO CC(C)[N@@H+]1CC[C@H](CNC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)C1 ZINC000743359758 1077031934 /nfs/dbraw/zinc/03/19/34/1077031934.db2.gz WJUFBIMSIBLUMD-IHIJCHFRSA-N 1 0 421.567 2.351 20 30 HEEDRO C[N@H+](Cc1ccccc1)[C@H]1CCN(CN2CC(=O)N(Cc3ccccc3C#N)C2=O)C1 ZINC000743376266 1077044567 /nfs/dbraw/zinc/04/45/67/1077044567.db2.gz KPBDYGJNGFFCBY-QFIPXVFZSA-N 1 0 417.513 2.486 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)NCc1ccc(OCC[NH+](C)C)cc1 ZINC000743889429 1077182906 /nfs/dbraw/zinc/18/29/06/1077182906.db2.gz JEHUZOVCEIWTFI-UHFFFAOYSA-N 1 0 413.449 2.033 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)N[C@H]1CC[N@@H+](CCCOCC)C[C@H]1C ZINC000743913871 1077193184 /nfs/dbraw/zinc/19/31/84/1077193184.db2.gz MVXDPHWOFIBVPT-AEFFLSMTSA-N 1 0 419.497 2.029 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)NC[C@@H]1CC[N@H+](CCc2ccccc2)C1 ZINC000743905757 1077220189 /nfs/dbraw/zinc/22/01/89/1077220189.db2.gz HEDPZSCCLMIMPB-IBGZPJMESA-N 1 0 423.488 2.457 20 30 HEEDRO C=CCOc1ccc(/C=C/C(=O)N2CCC(C(=O)NCC[NH+](C)C)CC2)cc1OC ZINC000744448045 1077398323 /nfs/dbraw/zinc/39/83/23/1077398323.db2.gz XNYGJHRIMXXSPZ-VQHVLOKHSA-N 1 0 415.534 2.190 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)N[C@@H]2CC(=O)N(Cc3ccccc3C(F)(F)F)C2)CC1 ZINC000767194695 1079729802 /nfs/dbraw/zinc/72/98/02/1079729802.db2.gz DHDMYRQXJJMLDD-QGZVFWFLSA-N 1 0 407.436 2.268 20 30 HEEDRO CS(=O)(=O)Nc1ccc(N2CC[NH+](CCOc3ccc(C#N)cc3)CC2)cc1 ZINC000767749024 1080066055 /nfs/dbraw/zinc/06/60/55/1080066055.db2.gz ASJVSVCNQYFFAT-UHFFFAOYSA-N 1 0 400.504 2.131 20 30 HEEDRO COCCC(=O)N1CCC([NH2+][C@H](C)C(=O)N(CCC#N)c2ccc(C)cc2)CC1 ZINC000767817005 1080125793 /nfs/dbraw/zinc/12/57/93/1080125793.db2.gz CNIIJZRXPYTUFH-GOSISDBHSA-N 1 0 400.523 2.247 20 30 HEEDRO C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)[C@H](c2ccccc2C)[NH+](C)C)c1 ZINC000785634960 1080147247 /nfs/dbraw/zinc/14/72/47/1080147247.db2.gz KNGOIQSDHXTRQX-LAUBAEHRSA-N 1 0 413.543 2.328 20 30 HEEDRO C=CCNC(=O)NC(=O)[C@@H](C)[NH+]1CCC(CNC(=O)OCc2ccccc2)CC1 ZINC000786105205 1080398885 /nfs/dbraw/zinc/39/88/85/1080398885.db2.gz OEICDFQBZMSVQB-MRXNPFEDSA-N 1 0 402.495 2.025 20 30 HEEDRO C#CCNS(=O)(=O)c1cccc(C(=O)OCC2CC[NH+](Cc3ccco3)CC2)c1 ZINC000772688644 1080831878 /nfs/dbraw/zinc/83/18/78/1080831878.db2.gz FTBKDDLRFBYDFL-UHFFFAOYSA-N 1 0 416.499 2.260 20 30 HEEDRO C#CCOc1ccc(C[NH+]2CCC(N(CC(F)(F)F)S(C)(=O)=O)CC2)cc1 ZINC000769428279 1081071184 /nfs/dbraw/zinc/07/11/84/1081071184.db2.gz PQMZZFPGXQICPL-UHFFFAOYSA-N 1 0 404.454 2.487 20 30 HEEDRO C=CCn1c(CC[NH+]2CCCCC2)nn(CN2CC[C@H](C(=O)OC)[C@H]2C)c1=S ZINC000787237396 1081084358 /nfs/dbraw/zinc/08/43/58/1081084358.db2.gz FZOOMELGUICIIG-SJORKVTESA-N 1 0 407.584 2.469 20 30 HEEDRO N#Cc1ccc2ncc(N(CC[NH3+])S(=O)(=O)c3cccc4cnccc43)nc2c1 ZINC001170071545 1081094185 /nfs/dbraw/zinc/09/41/85/1081094185.db2.gz VRJTXOZTXUQZLR-UHFFFAOYSA-N 1 0 404.455 2.204 20 30 HEEDRO C=CCn1ccc2c1ncnc2N(CC[NH3+])S(=O)(=O)c1cccc2cnccc21 ZINC001170071342 1081102389 /nfs/dbraw/zinc/10/23/89/1081102389.db2.gz QEPYNEVLAJKOCV-UHFFFAOYSA-N 1 0 408.487 2.320 20 30 HEEDRO C[NH+](C)[C@H](CNC(=O)CCNC(=O)C1N=CC=CC1=O)c1cccc(C(F)(F)F)c1 ZINC000769634611 1081153829 /nfs/dbraw/zinc/15/38/29/1081153829.db2.gz RTUKBCSXLHKIEN-AMGRQBIBSA-N 1 0 424.423 2.341 20 30 HEEDRO N#Cc1ccc(-c2cc(C(F)(F)N3CCN4CC[NH2+]C[C@H]4C3)c(Cl)nn2)cc1 ZINC001164399806 718844111 /nfs/dbraw/zinc/84/41/11/718844111.db2.gz GZVWZAJVGDHSPK-HNNXBMFYSA-N 1 0 404.852 2.307 20 30 HEEDRO Cn1nnc2c1CCN(c1nc3c(cc1C#N)CCCC3)[C@H]2COCC[NH+]1CCCC1 ZINC001164713202 720195999 /nfs/dbraw/zinc/19/59/99/720195999.db2.gz AADWDFOUNSBZMF-NRFANRHFSA-N 1 0 421.549 2.177 20 30 HEEDRO C=CCOc1cc(C)nc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)n1 ZINC001164742657 720830184 /nfs/dbraw/zinc/83/01/84/720830184.db2.gz QGWMWVGPZCIXKV-XUVXKRRUSA-N 1 0 409.538 2.321 20 30 HEEDRO COCC[N@@H+]1CCO[C@@H]2CN(c3c(C#N)cnc4cnc(Cl)cc43)CC[C@H]2C1 ZINC001164855852 720839357 /nfs/dbraw/zinc/83/93/57/720839357.db2.gz VGCZWPWYSSGRFJ-KBXCAEBGSA-N 1 0 401.898 2.328 20 30 HEEDRO Cc1nc(Cl)nc(N2CC[C@@]3(C2)CCC[C@@H](C[NH+]2CCN(C)CC2)O3)c1C#N ZINC001164884490 721413700 /nfs/dbraw/zinc/41/37/00/721413700.db2.gz DJKUUTYBYUAYDV-OXJNMPFZSA-N 1 0 404.946 2.076 20 30 HEEDRO CN(Cc1cccnc1)[C@@H]1CN(c2ncc3c(c2C#N)CCC[NH2+]C3)[C@@H]2CCCO[C@H]12 ZINC001164794299 721525692 /nfs/dbraw/zinc/52/56/92/721525692.db2.gz BHPVEZVPWIQKEI-ZLNRFVROSA-N 1 0 418.545 2.252 20 30 HEEDRO CN(Cc1cccnc1)[C@@H]1CN(c2ncc3c(c2C#N)CCC[NH2+]C3)[C@@H]2CCCO[C@@H]12 ZINC001164794296 721525788 /nfs/dbraw/zinc/52/57/88/721525788.db2.gz BHPVEZVPWIQKEI-DNVJHFABSA-N 1 0 418.545 2.252 20 30 HEEDRO CSc1nc(Cl)c(C#N)c(N2CCCn3cnc(COCC[NH+](C)C)c3C2)n1 ZINC001165002128 722250504 /nfs/dbraw/zinc/25/05/04/722250504.db2.gz WUNGLRMZFCYOTC-UHFFFAOYSA-N 1 0 421.958 2.409 20 30 HEEDRO N#Cc1c2[nH]c3ccccc3n2c(=O)cc1C[NH2+][C@H]1CCCC[C@@H]1N1CCOCC1 ZINC000769801672 1078570313 /nfs/dbraw/zinc/57/03/13/1078570313.db2.gz PXPIXILVSCXULQ-HBFSDRIKSA-N 1 0 405.502 2.457 20 30 HEEDRO CC[C@@H](C#N)Oc1cccc(CNC(=O)NC[C@H](C)C[NH+]2CCN(CC)CC2)c1 ZINC000745819829 1078663894 /nfs/dbraw/zinc/66/38/94/1078663894.db2.gz FARNZESWDROGCC-ICSRJNTNSA-N 1 0 401.555 2.440 20 30 HEEDRO N#Cc1ccc(F)c(CNC(=O)N2CCC(C(=O)NCCC[NH+]3CCCC3)CC2)c1 ZINC000745891027 1078679263 /nfs/dbraw/zinc/67/92/63/1078679263.db2.gz HCZTWCOREQLADQ-UHFFFAOYSA-N 1 0 415.513 2.221 20 30 HEEDRO C[NH+](C)[C@@H]1Cc2ccccc2N(CN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)C1 ZINC000766340941 1078853382 /nfs/dbraw/zinc/85/33/82/1078853382.db2.gz SYIVZCLTVAAYCH-AUSIDOKSSA-N 1 0 403.486 2.276 20 30 HEEDRO C[NH+](C)[C@@H]1Cc2ccccc2N(CN2CC(=O)N(Cc3ccccc3C#N)C2=O)C1 ZINC000766341513 1078857233 /nfs/dbraw/zinc/85/72/33/1078857233.db2.gz UVZTWZFARUARIW-HXUWFJFHSA-N 1 0 403.486 2.273 20 30 HEEDRO C[C@@H]1C[C@H](C)C[N@@H+](Cc2ccccc2CNC(=O)C(=O)Nc2cnn(CC#N)c2)C1 ZINC000746353867 1078871214 /nfs/dbraw/zinc/87/12/14/1078871214.db2.gz MMVAUFOMTMCIKC-CALCHBBNSA-N 1 0 408.506 2.139 20 30 HEEDRO C[C@H]1C[C@H](C)C[NH+](Cc2ccccc2CNC(=O)C(=O)Nc2cnn(CC#N)c2)C1 ZINC000746353869 1078871224 /nfs/dbraw/zinc/87/12/24/1078871224.db2.gz MMVAUFOMTMCIKC-IRXDYDNUSA-N 1 0 408.506 2.139 20 30 HEEDRO CCN1C[C@H](C)N(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)C[C@H]1C ZINC000766364062 1078925548 /nfs/dbraw/zinc/92/55/48/1078925548.db2.gz KLUBMGOOBZJPEW-MKKJUKBOSA-N 1 0 421.567 2.446 20 30 HEEDRO N#CCOc1cc(F)ccc1NC(=O)C(=O)N1CC[C@H]2[C@H](CCC[N@@H+]2C2CC2)C1 ZINC000746453108 1078979860 /nfs/dbraw/zinc/97/98/60/1078979860.db2.gz MZAWLWUMMLNKGJ-KDOFPFPSSA-N 1 0 400.454 2.142 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1 ZINC000770803959 1079026086 /nfs/dbraw/zinc/02/60/86/1079026086.db2.gz XELDJYPUZKKJMR-GJZGRUSLSA-N 1 0 400.928 2.284 20 30 HEEDRO CCOC(=O)c1cc(C#N)c(C)nc1N1CC[NH+]([C@H]2CC[C@H](C[N+](=O)[O-])C2)CC1 ZINC001169035310 1079105193 /nfs/dbraw/zinc/10/51/93/1079105193.db2.gz KFJFZWFIBORDBN-RDJZCZTQSA-N 1 0 401.467 2.006 20 30 HEEDRO CCOC(=O)c1cc(C#N)c(C)nc1N1CC[NH+]([C@@H]2CC[C@@H](C[N+](=O)[O-])C2)CC1 ZINC001169035308 1079105240 /nfs/dbraw/zinc/10/52/40/1079105240.db2.gz KFJFZWFIBORDBN-NVXWUHKLSA-N 1 0 401.467 2.006 20 30 HEEDRO C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H]2CC[N@@H+](Cc3cccc(C)c3)C2)cc1 ZINC001169149250 1079165746 /nfs/dbraw/zinc/16/57/46/1079165746.db2.gz IIBHNEKMHLDEAJ-FQEVSTJZSA-N 1 0 413.543 2.464 20 30 HEEDRO C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[NH2+]C(C)(C)c1ccc(C#N)cc1 ZINC001169170023 1079185364 /nfs/dbraw/zinc/18/53/64/1079185364.db2.gz SEMFWHBZRVDQPW-MRXNPFEDSA-N 1 0 422.533 2.389 20 30 HEEDRO C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[NH2+]C1(c2ccc(C#N)cc2)CC1 ZINC001169177233 1079191274 /nfs/dbraw/zinc/19/12/74/1079191274.db2.gz QOOMGBVZJYYCSG-MRXNPFEDSA-N 1 0 420.517 2.143 20 30 HEEDRO CCOC(=O)C1(Nc2cccc([C@H](C#N)C(=O)OC(C)(C)C)n2)CC[NH+](C)CC1 ZINC001169490979 1079320366 /nfs/dbraw/zinc/32/03/66/1079320366.db2.gz BYKKWSFMPHPOLF-HNNXBMFYSA-N 1 0 402.495 2.470 20 30 HEEDRO C=CCS(=O)(=O)CCNC(=O)Cn1c2ccccc2c2c1CC[N@@H+](C(C)C)C2 ZINC000766876508 1079471035 /nfs/dbraw/zinc/47/10/35/1079471035.db2.gz PEKOPAVKGKKBDU-UHFFFAOYSA-N 1 0 403.548 2.125 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H]2CC(=O)N(c3ccccc3Br)C2)CC1 ZINC000740739074 1076229656 /nfs/dbraw/zinc/22/96/56/1076229656.db2.gz UYMMWEOIZOZGJW-OAHLLOKOSA-N 1 0 418.335 2.406 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)C2CCN(C(=O)CCOc3ccccc3)CC2)CC1 ZINC000740748302 1076233118 /nfs/dbraw/zinc/23/31/18/1076233118.db2.gz BYZRKLHVIPRPFX-UHFFFAOYSA-N 1 0 411.546 2.298 20 30 HEEDRO COc1cc(C#N)ccc1OCCON=C(N)c1ccccc1C[NH+]1CCC(O)CC1 ZINC000740872604 1076276414 /nfs/dbraw/zinc/27/64/14/1076276414.db2.gz WPNIWFQNCHKCTG-UHFFFAOYSA-N 1 0 424.501 2.449 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cccc(CC)c1 ZINC000741449156 1076532388 /nfs/dbraw/zinc/53/23/88/1076532388.db2.gz KWBGTKHFAMNYNI-SFHVURJKSA-N 1 0 400.548 2.272 20 30 HEEDRO C#CCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(F)cc1 ZINC000741454198 1076538107 /nfs/dbraw/zinc/53/81/07/1076538107.db2.gz IQOWJWGRAMPTNN-KRWDZBQOSA-N 1 0 404.511 2.239 20 30 HEEDRO C#CCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(OC)cc1 ZINC000741454061 1076538444 /nfs/dbraw/zinc/53/84/44/1076538444.db2.gz HTMSLJDLYDUTKZ-GOSISDBHSA-N 1 0 416.547 2.108 20 30 HEEDRO C=CCn1c2nn(CN3CC[C@H]([NH+]4CC=CC4)C3)c(=S)n2c2ccccc2c1=O ZINC000742164094 1076760513 /nfs/dbraw/zinc/76/05/13/1076760513.db2.gz XOUNJIKMJFQCEX-INIZCTEOSA-N 1 0 408.531 2.270 20 30 HEEDRO O=C(CO[NH+]=Cc1ccc(N2CCOCC2)cc1)NCCOc1ccc(F)cc1 ZINC000742352888 1076829225 /nfs/dbraw/zinc/82/92/25/1076829225.db2.gz YOFMCGJAXMLUIX-UHFFFAOYSA-N 1 0 401.438 2.208 20 30 HEEDRO C[C@H](CC(=O)NCCCC[NH+]1CCC(C)CC1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742543626 1076850412 /nfs/dbraw/zinc/85/04/12/1076850412.db2.gz IWSCGPXQUWCSMU-QGZVFWFLSA-N 1 0 420.579 2.132 20 30 HEEDRO C[C@H](CC(=O)NCCCC[N@@H+]1CCCC[C@@H]1C)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742545134 1076850554 /nfs/dbraw/zinc/85/05/54/1076850554.db2.gz VXJUCCBABYBGNV-SJORKVTESA-N 1 0 420.579 2.275 20 30 HEEDRO CC[NH+](CC)CCC[C@H](C)NC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742567326 1076854133 /nfs/dbraw/zinc/85/41/33/1076854133.db2.gz NGPKCNOOSNPBNX-JKSUJKDBSA-N 1 0 408.568 2.130 20 30 HEEDRO CCC[NH+]1CCN(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)CC1 ZINC000743113354 1076961742 /nfs/dbraw/zinc/96/17/42/1076961742.db2.gz DYDDPKKGLJTKDI-UZYVYHOESA-N 1 0 407.540 2.059 20 30 HEEDRO C[N@H+](Cc1ccccc1)[C@H]1CCN(CN2CC(=O)N(Cc3ccc(C#N)cc3)C2=O)C1 ZINC000743377348 1077045118 /nfs/dbraw/zinc/04/51/18/1077045118.db2.gz LNHCTGLSPRJAIK-QFIPXVFZSA-N 1 0 417.513 2.486 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc3c(c2)[nH]c(=O)n(-c2ccccc2)c3=O)CC1 ZINC000743493496 1077061330 /nfs/dbraw/zinc/06/13/30/1077061330.db2.gz WLHIHRQEMKCJAX-UHFFFAOYSA-N 1 0 416.481 2.309 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)N[C@@H]1CC[N@@H+](CCCOCC)C[C@H]1C ZINC000743915115 1077194189 /nfs/dbraw/zinc/19/41/89/1077194189.db2.gz ZTPDRAFYRGMMKQ-SJLPKXTDSA-N 1 0 419.497 2.029 20 30 HEEDRO N#CCCSc1ccccc1NC(=O)C(=O)NC1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000743945393 1077239659 /nfs/dbraw/zinc/23/96/59/1077239659.db2.gz VNMDTOHPSHTGFG-QGZVFWFLSA-N 1 0 416.547 2.390 20 30 HEEDRO C=C(C)COc1cccc(NC(=O)C(=O)NC2CC[NH+](C[C@H]3CCCO3)CC2)c1 ZINC000743949966 1077279793 /nfs/dbraw/zinc/27/97/93/1077279793.db2.gz QZUUXHFYLWOQJX-HXUWFJFHSA-N 1 0 401.507 2.340 20 30 HEEDRO NC(=[NH+]OCC(=O)N[C@H]1CCCc2ccccc21)c1ccc(N2CCC(O)CC2)cc1 ZINC000744443123 1077396379 /nfs/dbraw/zinc/39/63/79/1077396379.db2.gz RXSGIACPZXTCJC-QFIPXVFZSA-N 1 0 422.529 2.478 20 30 HEEDRO Cc1ccccc1C[C@H](C)NC(=O)CO[NH+]=C(N)c1ccc(N2CCC(O)CC2)cc1 ZINC000744443417 1077397270 /nfs/dbraw/zinc/39/72/70/1077397270.db2.gz WRRQVCQFEQALEV-SFHVURJKSA-N 1 0 424.545 2.340 20 30 HEEDRO N#Cc1cccc(-c2nnc(CO[NH+]=C(N)c3ccc(N4CCC(O)CC4)cc3)o2)c1 ZINC000744445970 1077397783 /nfs/dbraw/zinc/39/77/83/1077397783.db2.gz KSTXEOZOWYTKHX-UHFFFAOYSA-N 1 0 418.457 2.406 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCc2coc(-c3ccc(S(C)(=O)=O)cc3)n2)CC1 ZINC000772110019 1079713939 /nfs/dbraw/zinc/71/39/39/1079713939.db2.gz NKLQCRQJLQGSMP-UHFFFAOYSA-N 1 0 402.472 2.134 20 30 HEEDRO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)Nc1ccc(N2CCOCC2)cn1 ZINC000772384527 1079856686 /nfs/dbraw/zinc/85/66/86/1079856686.db2.gz GCBUHPVJVPPOPK-UHFFFAOYSA-N 1 0 408.506 2.386 20 30 HEEDRO C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)[C@@H](c2ccccc2C)[NH+](C)C)c1 ZINC000785634962 1080147318 /nfs/dbraw/zinc/14/73/18/1080147318.db2.gz KNGOIQSDHXTRQX-UWJYYQICSA-N 1 0 413.543 2.328 20 30 HEEDRO C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)[C@H](c2ccccc2C)[NH+](C)C)cc1 ZINC000785635116 1080147396 /nfs/dbraw/zinc/14/73/96/1080147396.db2.gz KTMCZKSLGUDFLQ-DYESRHJHSA-N 1 0 413.543 2.328 20 30 HEEDRO C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)[C@@H](c2ccccc2C)[NH+](C)C)cc1 ZINC000785635118 1080147572 /nfs/dbraw/zinc/14/75/72/1080147572.db2.gz KTMCZKSLGUDFLQ-UTKZUKDTSA-N 1 0 413.543 2.328 20 30 HEEDRO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCC[N@H+](C)Cc1ccc(F)cc1 ZINC000769115855 1080939980 /nfs/dbraw/zinc/93/99/80/1080939980.db2.gz QNSYHRQRYCPVOM-HNNXBMFYSA-N 1 0 419.478 2.039 20 30 HEEDRO CC(C)N(Cc1ccc(C#N)cc1)C(=O)C(=O)NC1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000787117103 1081007478 /nfs/dbraw/zinc/00/74/78/1081007478.db2.gz QHHAVGMXDUPWFT-OAQYLSRUSA-N 1 0 412.534 2.055 20 30 HEEDRO Cc1ccc(S(=O)(=O)NN=C2CCOC[C@H]2C[NH+]2CCCCC2)cc1[N+](=O)[O-] ZINC000787147009 1081029611 /nfs/dbraw/zinc/02/96/11/1081029611.db2.gz ANRUZHFWCIFDAR-OAHLLOKOSA-N 1 0 410.496 2.060 20 30 HEEDRO COC(=O)[C@@H]1C[NH2+]CCN1C(F)(F)c1cc(-c2cccc(C#N)c2)nnc1Cl ZINC001164633144 719138359 /nfs/dbraw/zinc/13/83/59/719138359.db2.gz RLWCQEZQKKFXQO-HNNXBMFYSA-N 1 0 407.808 2.165 20 30 HEEDRO CCc1nc(C#N)c(C#N)nc1N1CC[C@@H]2[C@H](C[C@@H](Cn3cccn3)[N@@H+]2C(C)C)C1 ZINC001164837189 720638966 /nfs/dbraw/zinc/63/89/66/720638966.db2.gz HNEAUCAKPFDWMH-LLGFUMIMSA-N 1 0 404.522 2.357 20 30 HEEDRO COCC[N@@H+]1CCO[C@@H]2CN(C(F)(F)c3cc(Cl)nc(C#N)c3)CC[C@H]2C1 ZINC001164852703 720853425 /nfs/dbraw/zinc/85/34/25/720853425.db2.gz FMRVAUVLRIUWLX-XJKSGUPXSA-N 1 0 400.857 2.325 20 30 HEEDRO COCC[N@@H+]1CCO[C@@H]2CN(C(F)(F)c3nc(Cl)ccc3C#N)CC[C@H]2C1 ZINC001164853025 720858497 /nfs/dbraw/zinc/85/84/97/720858497.db2.gz GEFKERHKNJUPLQ-LSDHHAIUSA-N 1 0 400.857 2.325 20 30 HEEDRO COCC[N@@H+]1CCO[C@H]2CN(c3nc(C#N)ccc3NC(=O)C(C)(C)C)CC[C@@H]2C1 ZINC001164852654 720867811 /nfs/dbraw/zinc/86/78/11/720867811.db2.gz FDNFPHQHDHNYOA-APWZRJJASA-N 1 0 415.538 2.111 20 30 HEEDRO C[NH+](C)CCNC(=O)c1noc2c1CN(c1nc(Cl)c(Cl)cc1C#N)CC2 ZINC001164750186 720955070 /nfs/dbraw/zinc/95/50/70/720955070.db2.gz KKYUBJWZKMMVBM-UHFFFAOYSA-N 1 0 409.277 2.102 20 30 HEEDRO C=CCN1CCN(c2nccc(NC(=O)C(C)(C)C)c2C[N@@H+]2CC[C@H](CO)C2)CC1 ZINC001165032221 721869177 /nfs/dbraw/zinc/86/91/77/721869177.db2.gz MEVKNCWUOFJQOQ-SFHVURJKSA-N 1 0 415.582 2.188 20 30 HEEDRO O=C(C/N=C1/NS(=O)(=O)c2ccccc21)Nc1cccc(CC[NH+]2CCCC2)c1 ZINC000769776082 1078551399 /nfs/dbraw/zinc/55/13/99/1078551399.db2.gz DAODVJZUAGUPTK-UHFFFAOYSA-N 1 0 412.515 2.002 20 30 HEEDRO C#CCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(CC[NH+]3CCCC3)c2)cc1 ZINC000769776933 1078551913 /nfs/dbraw/zinc/55/19/13/1078551913.db2.gz INXVKQGPLSDMQG-UHFFFAOYSA-N 1 0 411.527 2.489 20 30 HEEDRO CC[C@@H](C#N)Oc1cc(CNC(=O)NC[C@H](C)C[NH+]2CCN(C)CC2)ccc1OC ZINC000745819051 1078648879 /nfs/dbraw/zinc/64/88/79/1078648879.db2.gz ILKFQXRYSPJVFO-HKUYNNGSSA-N 1 0 417.554 2.059 20 30 HEEDRO C[C@@H]([NH2+]Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(OCC#N)cc1 ZINC000769927475 1078661890 /nfs/dbraw/zinc/66/18/90/1078661890.db2.gz YJMDSRLAXXDXHJ-QGZVFWFLSA-N 1 0 415.515 2.461 20 30 HEEDRO C#CCNC(=O)C1CCN(C(=O)NC[C@@H]2CCC[N@@H+](C)[C@H]2c2cccs2)CC1 ZINC000745845539 1078662880 /nfs/dbraw/zinc/66/28/80/1078662880.db2.gz AZTIJAUIOPQOTD-PKOBYXMFSA-N 1 0 402.564 2.302 20 30 HEEDRO CC[C@H](C#N)Oc1cccc(CNC(=O)NC[C@H](C)C[NH+]2CCN(CC)CC2)c1 ZINC000745819828 1078663928 /nfs/dbraw/zinc/66/39/28/1078663928.db2.gz FARNZESWDROGCC-AZUAARDMSA-N 1 0 401.555 2.440 20 30 HEEDRO CN(c1ccc(NC(=O)CCNC(=O)C2N=CC=CC2=O)cc1)C1CC[NH+](C)CC1 ZINC000746144794 1078805483 /nfs/dbraw/zinc/80/54/83/1078805483.db2.gz WVGSEARRHHNKHH-DQRAZIAOSA-N 1 0 411.506 2.072 20 30 HEEDRO C[C@@H]1C[C@H](N(C)C(=O)CCNC(=O)C2N=CC=CC2=O)CC[N@@H+]1Cc1ccccc1 ZINC000746285242 1078836321 /nfs/dbraw/zinc/83/63/21/1078836321.db2.gz OJILOHAEUIZAIY-INJIURRRSA-N 1 0 410.518 2.414 20 30 HEEDRO C[N@@H+]1CCC[C@H](CNC(=O)CCNC(=O)C2N=CC=CC2=O)[C@H]1c1cccs1 ZINC000746300237 1078847091 /nfs/dbraw/zinc/84/70/91/1078847091.db2.gz MDAYOJGSJMBGSY-LUSYWZJUSA-N 1 0 402.520 2.164 20 30 HEEDRO C[N@@H+]1CCC[C@H](CNC(=O)CCNC(=O)C2N=CC=CC2=O)[C@@H]1c1cccs1 ZINC000746300235 1078847133 /nfs/dbraw/zinc/84/71/33/1078847133.db2.gz MDAYOJGSJMBGSY-GDINMXIOSA-N 1 0 402.520 2.164 20 30 HEEDRO CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H]1CCC[N@H+](CC)C1 ZINC000746339579 1078866190 /nfs/dbraw/zinc/86/61/90/1078866190.db2.gz PDJGTWBUZKMHTL-WMZOPIPTSA-N 1 0 420.579 2.132 20 30 HEEDRO C=CCNS(=O)(=O)c1cc(C(=O)N2CC[C@H](C[N@H+](C)CC3CC3)C2)ccc1F ZINC000746343647 1078867063 /nfs/dbraw/zinc/86/70/63/1078867063.db2.gz HVRINQNVRUHLJJ-MRXNPFEDSA-N 1 0 409.527 2.094 20 30 HEEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)O[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000766366473 1078921109 /nfs/dbraw/zinc/92/11/09/1078921109.db2.gz PDIJCVZKXAEBQW-APWZRJJASA-N 1 0 413.499 2.043 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C)s1 ZINC000770791646 1079018938 /nfs/dbraw/zinc/01/89/38/1079018938.db2.gz LVALGWYGSSYYRQ-DOTOQJQBSA-N 1 0 412.577 2.487 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000770801393 1079023422 /nfs/dbraw/zinc/02/34/22/1079023422.db2.gz BQPWIGLHMCJVFR-OALUTQOASA-N 1 0 406.548 2.364 20 30 HEEDRO CCn1c(=O)[nH]c(=O)c2c(C(=O)O[C@H](C)C#CC[NH+](CC)CC)cc(C3CC3)nc21 ZINC000770803571 1079024590 /nfs/dbraw/zinc/02/45/90/1079024590.db2.gz MAYQNCQRFWLGCI-CQSZACIVSA-N 1 0 412.490 2.285 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1cn([C@@H]2CCS(=O)(=O)C2)nc1C(C)C ZINC000770804109 1079026202 /nfs/dbraw/zinc/02/62/02/1079026202.db2.gz AQKDVZWOKHIUIA-IAGOWNOFSA-N 1 0 409.552 2.257 20 30 HEEDRO N#C[C@H]1COCCN1CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000746479250 1079033010 /nfs/dbraw/zinc/03/30/10/1079033010.db2.gz XGRPNXDNPLFBQS-QHCPKHFHSA-N 1 0 419.529 2.172 20 30 HEEDRO Cc1c(C)n(C2CCCC2)c(NC(=O)CN2CC[NH+](CCCCO)CC2)c1C#N ZINC000746483336 1079042858 /nfs/dbraw/zinc/04/28/58/1079042858.db2.gz BDDMOQUGGZXAHA-UHFFFAOYSA-N 1 0 401.555 2.420 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)N(C)[C@@H](C(=O)OC)c2cccc(Br)c2)CC1 ZINC000766599664 1079146289 /nfs/dbraw/zinc/14/62/89/1079146289.db2.gz BQCPWHSEBJVOFV-QGZVFWFLSA-N 1 0 407.308 2.467 20 30 HEEDRO C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[N@H+](CCC#N)C1CCCC1 ZINC001169201278 1079183570 /nfs/dbraw/zinc/18/35/70/1079183570.db2.gz ILSXQRJWXXHENN-MRXNPFEDSA-N 1 0 400.527 2.151 20 30 HEEDRO C[NH+]1CCN(c2ccc(C=Nn3cnc4c(cnn4-c4ccccc4)c3=O)cc2)CC1 ZINC000771554937 1079383630 /nfs/dbraw/zinc/38/36/30/1079383630.db2.gz BEHJSVUOJMQZPL-UHFFFAOYSA-N 1 0 413.485 2.216 20 30 HEEDRO C=CCN1CCN(C)C2(CC[NH+]([C@@H]3CCCN(C(=O)c4ccccc4)C3)CC2)C1=O ZINC001169774442 1079395084 /nfs/dbraw/zinc/39/50/84/1079395084.db2.gz XAZKJOQRYAEXNO-OAQYLSRUSA-N 1 0 410.562 2.086 20 30 HEEDRO C#CCSCCNC(=O)C(=O)Nc1ccc(N2CC[NH+](CCC)CC2)c(Cl)c1 ZINC000740515927 1076199862 /nfs/dbraw/zinc/19/98/62/1076199862.db2.gz BYYLTDVXPUOIQK-UHFFFAOYSA-N 1 0 422.982 2.293 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)CC1 ZINC000740735963 1076221255 /nfs/dbraw/zinc/22/12/55/1076221255.db2.gz XKNBCXBYNLKUHG-UHFFFAOYSA-N 1 0 422.455 2.296 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)CC1 ZINC000740737713 1076222294 /nfs/dbraw/zinc/22/22/94/1076222294.db2.gz UKFNTAZZCOWJBI-SFHVURJKSA-N 1 0 417.575 2.467 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@H]2CCN(c3cccc(Br)c3)C2=O)CC1 ZINC000740748559 1076232799 /nfs/dbraw/zinc/23/27/99/1076232799.db2.gz OMPVSUPOFPMOTQ-GOSISDBHSA-N 1 0 418.335 2.406 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)S/C1=N\[C@H](C)c1cccs1 ZINC000741449182 1076532310 /nfs/dbraw/zinc/53/23/10/1076532310.db2.gz LIOIZYOSYOUUNY-PTJNZFQRSA-N 1 0 406.577 2.200 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cccc(Cl)c1 ZINC000741458786 1076535543 /nfs/dbraw/zinc/53/55/43/1076535543.db2.gz YIAPRAWLQKDWEA-INIZCTEOSA-N 1 0 406.939 2.363 20 30 HEEDRO C#CCCCN1C(=O)[C@@H](CC(=O)NCC[NH+](C)C)SC1=Nc1cccc(C)c1 ZINC000742215012 1076800224 /nfs/dbraw/zinc/80/02/24/1076800224.db2.gz PZAPKYNRZXXESW-GOSISDBHSA-N 1 0 400.548 2.408 20 30 HEEDRO C#CCCCN1C(=O)[C@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccc(F)cc1 ZINC000742215432 1076800442 /nfs/dbraw/zinc/80/04/42/1076800442.db2.gz XHXWDPXUZNZUJD-KRWDZBQOSA-N 1 0 404.511 2.239 20 30 HEEDRO C[C@H](CC(=O)NCC1([NH+](C)C)CCCCCC1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742485221 1076846626 /nfs/dbraw/zinc/84/66/26/1076846626.db2.gz BOVONFWEBIUVBY-MRXNPFEDSA-N 1 0 420.579 2.275 20 30 HEEDRO CN(C[C@H]1CCC[N@H+](C)C1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1 ZINC000743108715 1076957310 /nfs/dbraw/zinc/95/73/10/1076957310.db2.gz DRGGGOMAIHEMNY-VFOOBRQFSA-N 1 0 421.567 2.305 20 30 HEEDRO CC[NH+](CC)[C@@H]1CCN(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)C1 ZINC000743110524 1076959066 /nfs/dbraw/zinc/95/90/66/1076959066.db2.gz QYMGJJFQJBEWMH-QGSQVHNNSA-N 1 0 421.567 2.447 20 30 HEEDRO CCOc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)N1CCN(C2CC2)[C@@H](C#N)C1 ZINC000743243064 1077012616 /nfs/dbraw/zinc/01/26/16/1077012616.db2.gz RPWJMSXKQKQBIN-IBGZPJMESA-N 1 0 412.538 2.041 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)[NH+](C)C ZINC000743894683 1077204277 /nfs/dbraw/zinc/20/42/77/1077204277.db2.gz VTECTYGLXHIQPH-SFHVURJKSA-N 1 0 401.413 2.334 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)NC[C@@H]1CC[N@H+](CCc2ccccc2)C1 ZINC000743905149 1077218612 /nfs/dbraw/zinc/21/86/12/1077218612.db2.gz DBAQNWJJBKDKJZ-IBGZPJMESA-N 1 0 423.488 2.457 20 30 HEEDRO COC(=O)CC[N@H+](Cc1cc(=O)n2c3ccccc3[nH]c2c1C#N)C1CCOCC1 ZINC000744426483 1077390020 /nfs/dbraw/zinc/39/00/20/1077390020.db2.gz JNJAMMBCYNEWSP-KRWDZBQOSA-N 1 0 408.458 2.268 20 30 HEEDRO COc1ccc(C)cc1NC(=O)CO[NH+]=C(N)c1ccc(N2CCC(O)CC2)cc1 ZINC000744442705 1077396663 /nfs/dbraw/zinc/39/66/63/1077396663.db2.gz ILFVKJRUHWRQOW-UHFFFAOYSA-N 1 0 412.490 2.240 20 30 HEEDRO NC(=[NH+]OCCCS(=O)(=O)c1ccccc1)c1ccc(N2CCC(O)CC2)cc1 ZINC000744445636 1077398051 /nfs/dbraw/zinc/39/80/51/1077398051.db2.gz BUXNPXUCBJRGBI-UHFFFAOYSA-N 1 0 417.531 2.149 20 30 HEEDRO C#CC[N@@H+](CCCOC(=O)NC(N)=O)[C@@H]1CCOc2ccc(Br)cc21 ZINC000772176939 1079727103 /nfs/dbraw/zinc/72/71/03/1079727103.db2.gz ASJAATINQDZJGO-CQSZACIVSA-N 1 0 410.268 2.403 20 30 HEEDRO Cc1ccc(N(CCC#N)C(=O)[C@@H](C)N2CCC([N@@H+]3CCC[C@@H]3C(N)=O)CC2)cc1 ZINC000767460498 1079885097 /nfs/dbraw/zinc/88/50/97/1079885097.db2.gz FVFKAEXEHGKUMM-WIYYLYMNSA-N 1 0 411.550 2.044 20 30 HEEDRO CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1ccc(C[NH+]2CCC(CO)CC2)cc1 ZINC000785715689 1080224832 /nfs/dbraw/zinc/22/48/32/1080224832.db2.gz VZHIJAJDTYNIFB-HXOBKFHXSA-N 1 0 415.534 2.491 20 30 HEEDRO C=C[C@H]1CCCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)/C=C\c2ccccc2)CC1 ZINC000785998224 1080357064 /nfs/dbraw/zinc/35/70/64/1080357064.db2.gz ZOUHBLQASDUUMZ-OWMRDYPQSA-N 1 0 403.548 2.172 20 30 HEEDRO COc1ccc([C@@H](CNC(=O)COC(=O)c2c[nH]c(C#N)c2)[NH+]2CCCCC2)cc1 ZINC000786901862 1080876728 /nfs/dbraw/zinc/87/67/28/1080876728.db2.gz UHSMQYONDLRWRR-HXUWFJFHSA-N 1 0 410.474 2.395 20 30 HEEDRO C#CCNC(=O)C1CC[NH+](Cc2cn(C)nc2-c2ccc3c(c2)OCCCO3)CC1 ZINC000769022821 1080886785 /nfs/dbraw/zinc/88/67/85/1080886785.db2.gz VWFKLRLYZDHLHL-UHFFFAOYSA-N 1 0 408.502 2.210 20 30 HEEDRO C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccc(Cl)cc2)[NH+](C)C)cc1 ZINC000746635264 1081006956 /nfs/dbraw/zinc/00/69/56/1081006956.db2.gz FLEDHGJGNSJXMD-LJQANCHMSA-N 1 0 419.934 2.284 20 30 HEEDRO CC(C)N(Cc1ccc(C#N)cc1)C(=O)C(=O)NC1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000787117102 1081007371 /nfs/dbraw/zinc/00/73/71/1081007371.db2.gz QHHAVGMXDUPWFT-NRFANRHFSA-N 1 0 412.534 2.055 20 30 HEEDRO C=CCn1c(-c2cnccn2)nn(CN2CCO[C@@H]3C[C@H]([NH+](C)C)CC[C@H]32)c1=S ZINC000746636429 1081007957 /nfs/dbraw/zinc/00/79/57/1081007957.db2.gz BFZFUEPLLDIUMI-KBAYOESNSA-N 1 0 415.567 2.198 20 30 HEEDRO COc1ccc(CNC(=O)C(=O)NC2CC[NH+](CCc3ccccc3)CC2)cc1C#N ZINC000787137720 1081022981 /nfs/dbraw/zinc/02/29/81/1081022981.db2.gz KVIIMKJBAFUMBA-UHFFFAOYSA-N 1 0 420.513 2.006 20 30 HEEDRO COc1ccc(CNC(=O)C(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1C#N ZINC000787293627 1081095970 /nfs/dbraw/zinc/09/59/70/1081095970.db2.gz WXEBXVNMQJOAAC-UHFFFAOYSA-N 1 0 406.486 2.095 20 30 HEEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCO[C@@H]2C[NH2+]CC[C@@H]2C1 ZINC001164401192 718863269 /nfs/dbraw/zinc/86/32/69/718863269.db2.gz CVHBGTHDENMBFQ-BXUZGUMPSA-N 1 0 414.840 2.143 20 30 HEEDRO N#Cc1c(Cl)nc(Cl)cc1C(F)(F)N1CCCO[C@@]2(C[NH2+]CCOC2)C1 ZINC001164421877 718912584 /nfs/dbraw/zinc/91/25/84/718912584.db2.gz VLJWRSPRLHMQSB-HNNXBMFYSA-N 1 0 407.248 2.390 20 30 HEEDRO C[NH+](C)CCNC(=O)C[C@H]1CC2(CCN(c3cnc(C#N)cn3)CC2)c2ccccc21 ZINC001164680016 719660330 /nfs/dbraw/zinc/66/03/30/719660330.db2.gz CGLQHFYEHOFBCE-SFHVURJKSA-N 1 0 418.545 2.442 20 30 HEEDRO COC[C@@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1cnc(C#N)c(C#N)n1)CC2 ZINC001164710801 720147876 /nfs/dbraw/zinc/14/78/76/720147876.db2.gz CUNGQCYJUNGSOR-SFHVURJKSA-N 1 0 403.490 2.122 20 30 HEEDRO CC(C)c1ccc(C#N)c(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)n1 ZINC001164714600 720169993 /nfs/dbraw/zinc/16/99/93/720169993.db2.gz QQLDXFXRDKLLKM-FQEVSTJZSA-N 1 0 409.538 2.421 20 30 HEEDRO Cn1nnc2c1CCN(c1cc(C#N)c3ccccc3n1)[C@H]2COCC[NH+]1CCCC1 ZINC001164716658 720196015 /nfs/dbraw/zinc/19/60/15/720196015.db2.gz RBBXKBJAERHUJX-NRFANRHFSA-N 1 0 417.517 2.451 20 30 HEEDRO CCc1nc(C#N)c(C#N)nc1N1CC[C@@H]2[C@@H](C[C@@H](Cn3cccn3)[N@@H+]2C(C)C)C1 ZINC001164837191 720637506 /nfs/dbraw/zinc/63/75/06/720637506.db2.gz HNEAUCAKPFDWMH-XGHQBKJUSA-N 1 0 404.522 2.357 20 30 HEEDRO C=CCOc1cc(C)nc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)n1 ZINC001164742653 720830279 /nfs/dbraw/zinc/83/02/79/720830279.db2.gz QGWMWVGPZCIXKV-SLFFLAALSA-N 1 0 409.538 2.321 20 30 HEEDRO N#Cc1nccnc1N1CC[C@@]2(C1)C[N@H+](CC1CC1)C[C@H]2COCc1cccnc1 ZINC001164755432 720871349 /nfs/dbraw/zinc/87/13/49/720871349.db2.gz WUQFOZCEHVPKFO-REWPJTCUSA-N 1 0 404.518 2.498 20 30 HEEDRO Cn1cc(C[N@@H+]2CC[C@H]3CN(c4ccc(C5(C#N)CCOCC5)cn4)C[C@H]3C2)cn1 ZINC001164761329 721187512 /nfs/dbraw/zinc/18/75/12/721187512.db2.gz AOJVBXYOGILAJL-VQTJNVASSA-N 1 0 406.534 2.345 20 30 HEEDRO Cc1nc(N2CCC3(CC2)COCC[N@@H+](CC(=O)N(C)C)C3)c(C#N)c(C)c1Cl ZINC001164872828 721262567 /nfs/dbraw/zinc/26/25/67/721262567.db2.gz GERXNZTVCMJBBW-UHFFFAOYSA-N 1 0 419.957 2.231 20 30 HEEDRO COCC[N@@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1ncc(C#N)c(OC)n1)CC2 ZINC001164790449 721454798 /nfs/dbraw/zinc/45/47/98/721454798.db2.gz ZCBNZLVACZQMGF-LJQANCHMSA-N 1 0 415.538 2.091 20 30 HEEDRO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CC[C@@H]2[C@@H]1CCN2CC[NH+](C)C ZINC001164920827 721870706 /nfs/dbraw/zinc/87/07/06/721870706.db2.gz ASVDHXUELXKGPD-MOPGFXCFSA-N 1 0 414.626 2.312 20 30 HEEDRO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CC[C@H]2[C@H]1CCN2CC[NH+](C)C ZINC001164920829 721870834 /nfs/dbraw/zinc/87/08/34/721870834.db2.gz ASVDHXUELXKGPD-RBUKOAKNSA-N 1 0 414.626 2.312 20 30 HEEDRO CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)N2CC[C@H]3CC[C@@H](C2)[N@@H+]3C)c1 ZINC000746025496 1078741931 /nfs/dbraw/zinc/74/19/31/1078741931.db2.gz OWTDCRFWSHGBIK-HJBZLIQNSA-N 1 0 419.551 2.200 20 30 HEEDRO NC(=[NH+]OCc1nc(Cc2ccccc2)no1)c1ccc(N2CCC(O)CC2)cc1 ZINC000746051091 1078745555 /nfs/dbraw/zinc/74/55/55/1078745555.db2.gz GXBLABIMMBRWSD-UHFFFAOYSA-N 1 0 407.474 2.459 20 30 HEEDRO C[NH+]1CCC2(CC1)C[C@@H](NC(=O)CCNC(=O)C1N=CC=CC1=O)c1ccccc1O2 ZINC000746126327 1078799229 /nfs/dbraw/zinc/79/92/29/1078799229.db2.gz WHPXASXEUSPZFG-KTVWJZFRSA-N 1 0 424.501 2.007 20 30 HEEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)O[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000766350765 1078901273 /nfs/dbraw/zinc/90/12/73/1078901273.db2.gz PDIJCVZKXAEBQW-QFBILLFUSA-N 1 0 413.499 2.043 20 30 HEEDRO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCCC[N@H+](C)Cc1ccccc1 ZINC000766400034 1078952750 /nfs/dbraw/zinc/95/27/50/1078952750.db2.gz LWWITXACVBBJHA-KRWDZBQOSA-N 1 0 415.515 2.290 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)Cn1cnc2ccc(Br)cc2c1=O ZINC000770802097 1079024259 /nfs/dbraw/zinc/02/42/59/1079024259.db2.gz MOXNLPHMFHUIEC-CQSZACIVSA-N 1 0 420.307 2.436 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1cn([C@H]2CCS(=O)(=O)C2)nc1C(C)C ZINC000770804110 1079026181 /nfs/dbraw/zinc/02/61/81/1079026181.db2.gz AQKDVZWOKHIUIA-IRXDYDNUSA-N 1 0 409.552 2.257 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1cc(S(=O)(=O)N2CCCCC2)cn1C ZINC000770805486 1079026512 /nfs/dbraw/zinc/02/65/12/1079026512.db2.gz SWPYWJUSHGTQIW-KRWDZBQOSA-N 1 0 409.552 2.090 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1cc(S(=O)(=O)N2CCCCC2)cn1C ZINC000770806231 1079027235 /nfs/dbraw/zinc/02/72/35/1079027235.db2.gz SWPYWJUSHGTQIW-QGZVFWFLSA-N 1 0 409.552 2.090 20 30 HEEDRO C[C@@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[NH2+][C@@H]1CCc2c1cccc2C#N ZINC001169181742 1079193895 /nfs/dbraw/zinc/19/38/95/1079193895.db2.gz UAXQEWSDVCLHTF-HNAYVOBHSA-N 1 0 420.517 2.141 20 30 HEEDRO CCOC(=O)Nc1ccc(NC(=O)N[C@@H](C)CC[NH+]2CCN(C)CC2)cc1C#N ZINC000771180042 1079211731 /nfs/dbraw/zinc/21/17/31/1079211731.db2.gz HMCVVZVWFWVTNZ-HNNXBMFYSA-N 1 0 402.499 2.274 20 30 HEEDRO CCOC(=O)C1(Nc2nc(/C=N/O)ccc2NC(=O)C(C)(C)C)CC[NH+](C)CC1 ZINC001169490944 1079320266 /nfs/dbraw/zinc/32/02/66/1079320266.db2.gz ATVOBATVCQLFRZ-FYJGNVAPSA-N 1 0 405.499 2.314 20 30 HEEDRO C=CCN1CCN(C(C)C)C(=O)[C@]12CC[N@@H+]([C@H]1CCCN(C(=O)OCC)CC1)C2 ZINC001169684566 1079367249 /nfs/dbraw/zinc/36/72/49/1079367249.db2.gz FMLSLWLEAADOGQ-SIKLNZKXSA-N 1 0 406.571 2.181 20 30 HEEDRO C[NH+]1CCN(c2ccc(C=[NH+][N-]c3ccc(S(=O)(=O)NC4CC4)cc3)cc2)CC1 ZINC000771562922 1079386188 /nfs/dbraw/zinc/38/61/88/1079386188.db2.gz GDLHDQQQXUGLBY-UHFFFAOYSA-N 1 0 413.547 2.325 20 30 HEEDRO N#Cc1c2[nH]c3ccccc3n2c(=O)cc1CN1CCC[N@H+](C[C@@H]2CCCO2)CC1 ZINC000738316336 1075988333 /nfs/dbraw/zinc/98/83/33/1075988333.db2.gz CSRFGHHDVMEBJB-OALUTQOASA-N 1 0 405.502 2.410 20 30 HEEDRO Cc1nnc(-c2cccc(C#N)c2)n1C[NH+]1CCN(c2ccc(C(N)=O)cc2)CC1 ZINC000739857283 1076083070 /nfs/dbraw/zinc/08/30/70/1076083070.db2.gz LJBIQTRTSBQOKA-UHFFFAOYSA-N 1 0 401.474 2.004 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2sc(-c3c(C)c(C)nn(C)c3=O)nc2C)CC1 ZINC000740737282 1076221508 /nfs/dbraw/zinc/22/15/08/1076221508.db2.gz JFVLXXCTLNKTEC-UHFFFAOYSA-N 1 0 413.547 2.047 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)CC1 ZINC000740737289 1076221658 /nfs/dbraw/zinc/22/16/58/1076221658.db2.gz JOQAXANSCZBVCI-UHFFFAOYSA-N 1 0 414.491 2.092 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@H](C)NC(=O)c2ccc(Br)s2)CC1 ZINC000740737901 1076222353 /nfs/dbraw/zinc/22/23/53/1076222353.db2.gz ZBMJKZGWGSDEFS-LBPRGKRZSA-N 1 0 412.353 2.233 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC1 ZINC000740748400 1076233096 /nfs/dbraw/zinc/23/30/96/1076233096.db2.gz HFRWAAZHLWOBQX-UHFFFAOYSA-N 1 0 423.966 2.342 20 30 HEEDRO CC[NH+]1CCN(c2ccc(C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)cc2)CC1 ZINC000741342552 1076486185 /nfs/dbraw/zinc/48/61/85/1076486185.db2.gz QTWQKCPZBKKHMD-VGSWGCGISA-N 1 0 400.523 2.428 20 30 HEEDRO CCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1OC ZINC000741450590 1076537801 /nfs/dbraw/zinc/53/78/01/1076537801.db2.gz XTYUPFLYDLVXNW-KRWDZBQOSA-N 1 0 406.552 2.495 20 30 HEEDRO C#CCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(OC)cc1 ZINC000741454064 1076538333 /nfs/dbraw/zinc/53/83/33/1076538333.db2.gz HTMSLJDLYDUTKZ-SFHVURJKSA-N 1 0 416.547 2.108 20 30 HEEDRO C#Cc1cccc(NC(=O)CNC(=O)CC[NH+]2CCN(c3cccc(C)c3)CC2)c1 ZINC000742245464 1076805228 /nfs/dbraw/zinc/80/52/28/1076805228.db2.gz KCTPUYZSPJNGJC-UHFFFAOYSA-N 1 0 404.514 2.243 20 30 HEEDRO CC[NH+](CC)[C@H]1CCN(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)C1 ZINC000743110526 1076958825 /nfs/dbraw/zinc/95/88/25/1076958825.db2.gz QYMGJJFQJBEWMH-UBZKEQBWSA-N 1 0 421.567 2.447 20 30 HEEDRO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccccc2C(F)(F)F)NC1=O ZINC000743277158 1077015454 /nfs/dbraw/zinc/01/54/54/1077015454.db2.gz JXPNSCPQFGFXMH-CYBMUJFWSA-N 1 0 402.442 2.383 20 30 HEEDRO CC(C)[N@@H+]1CC[C@@H](CNC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)C1 ZINC000743359760 1077031948 /nfs/dbraw/zinc/03/19/48/1077031948.db2.gz WJUFBIMSIBLUMD-JJXNMMKVSA-N 1 0 421.567 2.351 20 30 HEEDRO C[N@H+](Cc1ccccc1)[C@H]1CCN(CN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)C1 ZINC000743378089 1077044703 /nfs/dbraw/zinc/04/47/03/1077044703.db2.gz VSFYHVIVCUEDFW-XUZZJYLKSA-N 1 0 417.513 2.489 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H](CCSC)NC(=O)Cc2ccccc2)CC1 ZINC000743493181 1077061099 /nfs/dbraw/zinc/06/10/99/1077061099.db2.gz INYBNEPABOAYLP-HXUWFJFHSA-N 1 0 401.576 2.071 20 30 HEEDRO C#CCCN1C(=O)[C@H](CC(=O)NCC[NH+](C)C)SC1=Nc1cccc(OCC)c1 ZINC000743735102 1077104732 /nfs/dbraw/zinc/10/47/32/1077104732.db2.gz DGDSPSQHSATNKJ-SFHVURJKSA-N 1 0 416.547 2.108 20 30 HEEDRO CCCN1C(=O)[C@@H](CC(=O)NCC[NH+](C)C)SC1=Nc1cccc(OCC)c1 ZINC000743736134 1077105106 /nfs/dbraw/zinc/10/51/06/1077105106.db2.gz NSGUECIZLRBLQX-QGZVFWFLSA-N 1 0 406.552 2.495 20 30 HEEDRO C=CCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccccc1OCC[N@@H+]1CCCC[C@H]1C ZINC000744993337 1077698142 /nfs/dbraw/zinc/69/81/42/1077698142.db2.gz JIOLWFRLOFUUGY-SJORKVTESA-N 1 0 417.506 2.497 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)CC1 ZINC000745363349 1077811953 /nfs/dbraw/zinc/81/19/53/1077811953.db2.gz QXWQNIFJLLKTJA-UHFFFAOYSA-N 1 0 407.536 2.009 20 30 HEEDRO N#Cc1c2c(n(C[C@H]3CCCO3)c1NC(=O)C[NH2+][C@H](CCO)C1CC1)CCCC2 ZINC000771800413 1079513268 /nfs/dbraw/zinc/51/32/68/1079513268.db2.gz OAEIMTRUYXUUNT-VQIMIIECSA-N 1 0 400.523 2.107 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N2CCC[C@@H]2c2ccc(OC)c(OC)c2)CC1 ZINC000772113394 1079714890 /nfs/dbraw/zinc/71/48/90/1079714890.db2.gz NTTPYNVNKPDZFF-LJQANCHMSA-N 1 0 414.502 2.256 20 30 HEEDRO C#CCCCCNC(=O)C(=O)Nc1c(C)cnn1[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000772241944 1079782214 /nfs/dbraw/zinc/78/22/14/1079782214.db2.gz JEIJHLQSKFJINZ-HXUWFJFHSA-N 1 0 407.518 2.497 20 30 HEEDRO N#CC1(C(=O)OCC(=O)Nc2cccc(C[NH+]3CCSCC3)c2)CCOCC1 ZINC000767402363 1079835014 /nfs/dbraw/zinc/83/50/14/1079835014.db2.gz QYSBNNBDLHGIDX-UHFFFAOYSA-N 1 0 403.504 2.037 20 30 HEEDRO C#CCCCCNC(=O)C(=O)Nc1cc(C)nn1[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000772483852 1079899864 /nfs/dbraw/zinc/89/98/64/1079899864.db2.gz LXILKDZKPLARNX-FQEVSTJZSA-N 1 0 407.518 2.497 20 30 HEEDRO COc1cc(S(=O)(=O)N(CC[NH+](C)C)Cc2cccc(C#N)c2)cnc1Cl ZINC000767744184 1080061993 /nfs/dbraw/zinc/06/19/93/1080061993.db2.gz XUJIYWBBFFYLHL-UHFFFAOYSA-N 1 0 408.911 2.368 20 30 HEEDRO CCOC(=O)c1ccc(S(=O)(=O)NN=Cc2ccc(OCC[NH+](C)C)cc2)cc1 ZINC000767797269 1080100014 /nfs/dbraw/zinc/10/00/14/1080100014.db2.gz QKOPSULOVQYAQA-UHFFFAOYSA-N 1 0 419.503 2.116 20 30 HEEDRO C=CCn1c(C)cc(C(=O)COC(=O)[C@@H]2CC(=O)N(C[C@H]3CCC[N@H+]3CC)C2)c1C ZINC000785652210 1080104627 /nfs/dbraw/zinc/10/46/27/1080104627.db2.gz IBPJXSPRUHVUMU-RTBURBONSA-N 1 0 415.534 2.350 20 30 HEEDRO N#C[C@@H](c1cccs1)N1CCN(C(=O)CN2CCC(O)(c3ccccc3)CC2)CC1 ZINC000767856912 1080179933 /nfs/dbraw/zinc/17/99/33/1080179933.db2.gz DCDDRPKIGQPMEW-FQEVSTJZSA-N 1 0 424.570 2.441 20 30 HEEDRO C[NH+](C)CCn1cc(NC(=O)C(=O)NCc2cccc(-c3ccc(C#N)s3)c2)cn1 ZINC000768724601 1080755093 /nfs/dbraw/zinc/75/50/93/1080755093.db2.gz JYEBDCMUZCGLMH-UHFFFAOYSA-N 1 0 422.514 2.300 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)N[C@H]1CC[N@@H+](CCCOCC)C[C@@H]1C ZINC000743915116 1080855332 /nfs/dbraw/zinc/85/53/32/1080855332.db2.gz ZTPDRAFYRGMMKQ-WMZOPIPTSA-N 1 0 419.497 2.029 20 30 HEEDRO C#CCOc1ccccc1CNC(=O)N[C@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1CO ZINC000769108408 1080936915 /nfs/dbraw/zinc/93/69/15/1080936915.db2.gz HXGYMTLSGGDFBY-VXKWHMMOSA-N 1 0 407.514 2.381 20 30 HEEDRO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCC[N@H+](C)Cc1ccc(F)cc1 ZINC000769115857 1080940869 /nfs/dbraw/zinc/94/08/69/1080940869.db2.gz QNSYHRQRYCPVOM-OAHLLOKOSA-N 1 0 419.478 2.039 20 30 HEEDRO C[NH+](C)CCNC(=O)C[C@@H]1CC2(CCN(c3cncc(C#N)n3)CC2)c2ccccc21 ZINC001164680298 719661616 /nfs/dbraw/zinc/66/16/16/719661616.db2.gz FDWZJDMGJBCZBH-GOSISDBHSA-N 1 0 418.545 2.442 20 30 HEEDRO COC(=O)c1cc(C#N)cnc1N1CC[C@@H]2[C@@H](C[C@H](Cn3cccn3)[N@@H+]2C(C)C)C1 ZINC001164841548 720634199 /nfs/dbraw/zinc/63/41/99/720634199.db2.gz SVSJZTMXFSOUNA-NLWGTHIKSA-N 1 0 408.506 2.314 20 30 HEEDRO COCC[N@@H+]1CCO[C@H]2CN(C(F)(F)c3cc(C#N)cc(Cl)n3)CC[C@@H]2C1 ZINC001164854818 720858089 /nfs/dbraw/zinc/85/80/89/720858089.db2.gz KXENGLUTYWSMCY-CABCVRRESA-N 1 0 400.857 2.325 20 30 HEEDRO Cn1cc(C[N@@H+]2CC[C@H]3CN(c4ccc(C5(C#N)CCOCC5)cn4)C[C@@H]3C2)cn1 ZINC001164761327 721185601 /nfs/dbraw/zinc/18/56/01/721185601.db2.gz AOJVBXYOGILAJL-PMACEKPBSA-N 1 0 406.534 2.345 20 30 HEEDRO COc1cccc([C@@H](C#N)NC(=O)c2cccc(CN3CC[NH+](C)CC3)c2)c1OC ZINC000746224293 1078826629 /nfs/dbraw/zinc/82/66/29/1078826629.db2.gz HRNYBICMKHEUEM-HXUWFJFHSA-N 1 0 408.502 2.446 20 30 HEEDRO C[NH+](C)CCOc1ccc(NC(=O)CCNC(=O)C2N=CC=CC2=O)cc1Cl ZINC000746277576 1078842068 /nfs/dbraw/zinc/84/20/68/1078842068.db2.gz OMXQHMVAOPAYRI-HNENSFHCSA-N 1 0 406.870 2.135 20 30 HEEDRO CC(C)[NH+](CCCNC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21)C(C)C ZINC000746343529 1078867711 /nfs/dbraw/zinc/86/77/11/1078867711.db2.gz FTXKEYORLYNNLT-MRXNPFEDSA-N 1 0 408.568 2.129 20 30 HEEDRO CC(C)[N@@H+]1CC[C@H](CNC(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)C1 ZINC000065441392 1078886792 /nfs/dbraw/zinc/88/67/92/1078886792.db2.gz KWIVFTAILFAYRH-MRXNPFEDSA-N 1 0 412.494 2.368 20 30 HEEDRO Cc1cc(Cl)ccc1C=c1sc(=C(C#N)C#N)n(CC(C)(C)C[NH+](C)C)c1=O ZINC000766392527 1078948463 /nfs/dbraw/zinc/94/84/63/1078948463.db2.gz FTRZKJKTAFQLAJ-UHFFFAOYSA-N 1 0 414.962 2.486 20 30 HEEDRO CCOC(=O)COc1cc(Cl)c(-n2cnc(C)c2CSCC[NH3+])nc1C#N ZINC001168784497 1078971467 /nfs/dbraw/zinc/97/14/67/1078971467.db2.gz ZKXAYYLQOCOWEO-UHFFFAOYSA-N 1 0 409.899 2.235 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O ZINC000770804115 1079026044 /nfs/dbraw/zinc/02/60/44/1079026044.db2.gz ASMAALLBPXQNSY-PNLZDCPESA-N 1 0 405.539 2.400 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)[C@H]1CCCN1C(=O)c1ccc2c(c1)OCO2 ZINC000770809125 1079029470 /nfs/dbraw/zinc/02/94/70/1079029470.db2.gz ZFYFXBPJTBRPSK-FUHWJXTLSA-N 1 0 400.475 2.297 20 30 HEEDRO CN(CC[N@H+](C)C1CC1)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1 ZINC000771124856 1079144045 /nfs/dbraw/zinc/14/40/45/1079144045.db2.gz MDDFYTGLUPYZPG-UZYVYHOESA-N 1 0 407.540 2.057 20 30 HEEDRO C#CCN(CC)C(=O)C(=O)Nc1cccc(N2CC[NH+](CCc3ccccc3)CC2)c1 ZINC000771188985 1079214130 /nfs/dbraw/zinc/21/41/30/1079214130.db2.gz ARUBPJUIFONCOH-UHFFFAOYSA-N 1 0 418.541 2.472 20 30 HEEDRO C#CCNc1nc(NC[C@@H](O)c2ccccc2)[nH+]c(NC[C@@H](O)c2ccccc2)n1 ZINC000804321072 1079256983 /nfs/dbraw/zinc/25/69/83/1079256983.db2.gz CZEPDMSFRFWJAK-RTBURBONSA-N 1 0 404.474 2.208 20 30 HEEDRO C=CC[C@H](Nc1nc(C[N@@H+]2CC[C@@H](CO)C2)ccc1NC(=O)C(C)(C)C)C(=O)OC ZINC001169836839 1079437128 /nfs/dbraw/zinc/43/71/28/1079437128.db2.gz PSRXRAVRUFUIIA-QAPCUYQASA-N 1 0 418.538 2.410 20 30 HEEDRO CC(C)[C@H]1C[N@H+](C)CCN1C(=O)CCCCC/N=C1/NS(=O)(=O)c2ccccc21 ZINC000737995796 1075948599 /nfs/dbraw/zinc/94/85/99/1075948599.db2.gz TVINXIXSUNHDCW-GOSISDBHSA-N 1 0 420.579 2.084 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)CC1 ZINC000740736112 1076220779 /nfs/dbraw/zinc/22/07/79/1076220779.db2.gz FBWBMHGDVFGENV-KRWDZBQOSA-N 1 0 423.604 2.061 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H](CCSC)NC(=O)c2cccc(C)c2)CC1 ZINC000740736058 1076221266 /nfs/dbraw/zinc/22/12/66/1076221266.db2.gz BQMQZDLTUADWPR-HXUWFJFHSA-N 1 0 401.576 2.450 20 30 HEEDRO C#CCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1OC ZINC000741449179 1076532418 /nfs/dbraw/zinc/53/24/18/1076532418.db2.gz LHMUSYFJNZOUIJ-SFHVURJKSA-N 1 0 416.547 2.108 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)S/C1=N/[C@H](C)c1cccs1 ZINC000741449183 1076532460 /nfs/dbraw/zinc/53/24/60/1076532460.db2.gz LIOIZYOSYOUUNY-QBELJNMPSA-N 1 0 406.577 2.200 20 30 HEEDRO C#CCCCN1C(=O)[C@H](CC(=O)NCC[NH+](C)C)SC1=Nc1cccc(C#C)c1 ZINC000742214407 1076800194 /nfs/dbraw/zinc/80/01/94/1076800194.db2.gz YHCIUJAPPJONSQ-IBGZPJMESA-N 1 0 410.543 2.081 20 30 HEEDRO C#CCCCN1C(=O)[C@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccccc1F ZINC000742215066 1076800453 /nfs/dbraw/zinc/80/04/53/1076800453.db2.gz RAYPPLZIKICCIV-KRWDZBQOSA-N 1 0 404.511 2.239 20 30 HEEDRO CON=Cc1ccc(C(=O)N2CCC(CC(=O)N3CCC([NH+](C)C)CC3)CC2)cc1 ZINC000742398529 1076834575 /nfs/dbraw/zinc/83/45/75/1076834575.db2.gz XBHVGNBEHWZMJV-UHFFFAOYSA-N 1 0 414.550 2.462 20 30 HEEDRO C[C@H](CC(=O)NCCCC[N@@H+]1CCC[C@@H](C)C1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742542958 1076850217 /nfs/dbraw/zinc/85/02/17/1076850217.db2.gz BICFWFHOQNMPDL-IAGOWNOFSA-N 1 0 420.579 2.132 20 30 HEEDRO CC[NH+](CC)CC1CCN(C(=O)C[C@@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000742595976 1076854681 /nfs/dbraw/zinc/85/46/81/1076854681.db2.gz NJQGTNRHHQGUTI-MRXNPFEDSA-N 1 0 420.579 2.084 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)N2CCN(Cc3csc([C@H](C)OCC)n3)CC2)CC1 ZINC000742735013 1076872056 /nfs/dbraw/zinc/87/20/56/1076872056.db2.gz FRXBMDLEERPFOA-KRWDZBQOSA-N 1 0 404.580 2.230 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)NCc1cccc(C(=O)NCC[NH+](C)C)c1 ZINC000743194514 1077003550 /nfs/dbraw/zinc/00/35/50/1077003550.db2.gz NREXSOISWNDPEG-UHFFFAOYSA-N 1 0 412.465 2.451 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)C)CC1 ZINC000743487407 1077059911 /nfs/dbraw/zinc/05/99/11/1077059911.db2.gz FOFRAVPXNZRJEU-JOCHJYFZSA-N 1 0 408.546 2.455 20 30 HEEDRO C#CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cccc(OCC)c1 ZINC000743736129 1077105215 /nfs/dbraw/zinc/10/52/15/1077105215.db2.gz NPNYRJDCPCUQOG-GOSISDBHSA-N 1 0 416.547 2.108 20 30 HEEDRO CCN1C(=O)[C@H](CC(=O)NCC[NH+](C)C)SC1=Nc1cc(OC)ccc1Cl ZINC000743737082 1077106335 /nfs/dbraw/zinc/10/63/35/1077106335.db2.gz WBBHRMQAEWDECO-HNNXBMFYSA-N 1 0 412.943 2.368 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)NCc1cccc(OCC[NH+](C)C)c1 ZINC000743889475 1077182878 /nfs/dbraw/zinc/18/28/78/1077182878.db2.gz LHILIEQPSDTWMZ-UHFFFAOYSA-N 1 0 413.449 2.033 20 30 HEEDRO CC[NH+]1CCN(c2ccc(CNC(=O)C(=O)Nc3cccc(C)c3C#N)cc2F)CC1 ZINC000743907858 1077222927 /nfs/dbraw/zinc/22/29/27/1077222927.db2.gz ZTFMJJUDTKIMJJ-UHFFFAOYSA-N 1 0 423.492 2.403 20 30 HEEDRO Cc1ccc(CNC(=O)CO[NH+]=C(N)c2ccc(N3CCC(O)CC3)cc2)cc1F ZINC000744442796 1077396682 /nfs/dbraw/zinc/39/66/82/1077396682.db2.gz MOBRFHILTNWMNT-UHFFFAOYSA-N 1 0 414.481 2.049 20 30 HEEDRO COC(=O)c1cc(F)ccc1CO[NH+]=C(N)c1ccc(N2CCC(O)CC2)cc1 ZINC000744446047 1077397556 /nfs/dbraw/zinc/39/75/56/1077397556.db2.gz NAWPPZTZWGAZMP-UHFFFAOYSA-N 1 0 401.438 2.411 20 30 HEEDRO C[C@@H]1Cc2ccccc2N1C(=O)CO[NH+]=C(N)c1ccc(N2CCC(O)CC2)cc1 ZINC000744446392 1077398256 /nfs/dbraw/zinc/39/82/56/1077398256.db2.gz XINVFPMYKXAGSG-MRXNPFEDSA-N 1 0 408.502 2.262 20 30 HEEDRO C=CCNS(=O)(=O)c1cc(C(=O)N2CC[C@H]3CC[C@@H](C2)[N@@H+]3C(C)C)ccc1F ZINC000744748953 1077567392 /nfs/dbraw/zinc/56/73/92/1077567392.db2.gz PLEXPPMBJQEEMW-SJORKVTESA-N 1 0 409.527 2.377 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)Nc2ccc(N3C[C@@H](C)O[C@H](C)C3)cc2)CC1 ZINC000772134450 1079722865 /nfs/dbraw/zinc/72/28/65/1079722865.db2.gz UHBCFGGKESELAY-QZTJIDSGSA-N 1 0 413.518 2.127 20 30 HEEDRO C=C(Cl)CNC(=O)C(=O)Nc1c(C)cnn1[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000772226534 1079749926 /nfs/dbraw/zinc/74/99/26/1079749926.db2.gz ADXTXKBRILAPLJ-QGZVFWFLSA-N 1 0 401.898 2.446 20 30 HEEDRO COc1ccc(Cn2nc(C)c(C=NNC(=S)NCCC[NH+](C)C)c2C)cc1 ZINC000767376726 1079834073 /nfs/dbraw/zinc/83/40/73/1079834073.db2.gz DFSQTXNYLYUNPK-UHFFFAOYSA-N 1 0 402.568 2.307 20 30 HEEDRO CC[NH+](CC)Cc1ccc(CNC(=O)C(=O)NCc2ccc(OC)c(C#N)c2)cc1 ZINC000785559690 1080058244 /nfs/dbraw/zinc/05/82/44/1080058244.db2.gz DWKBVHZMOWWGTL-UHFFFAOYSA-N 1 0 408.502 2.341 20 30 HEEDRO COc1ccc(CNC(=O)C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1C#N ZINC000785580397 1080059161 /nfs/dbraw/zinc/05/91/61/1080059161.db2.gz MKQCJQCNEHKUTC-UHFFFAOYSA-N 1 0 420.513 2.485 20 30 HEEDRO C=CCn1c(C)cc(C(=O)COC(=O)[C@@H]2CC(=O)N(C[C@@H]3CCC[N@H+]3CC)C2)c1C ZINC000785652204 1080104808 /nfs/dbraw/zinc/10/48/08/1080104808.db2.gz IBPJXSPRUHVUMU-MOPGFXCFSA-N 1 0 415.534 2.350 20 30 HEEDRO N#C[C@H](c1cccs1)N1CCN(C(=O)CN2CCC(O)(c3ccccc3)CC2)CC1 ZINC000767856917 1080179599 /nfs/dbraw/zinc/17/95/99/1080179599.db2.gz DCDDRPKIGQPMEW-HXUWFJFHSA-N 1 0 424.570 2.441 20 30 HEEDRO C[NH2+]CCCc1[nH]nc(NC(=O)[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)c1C#N ZINC000768688124 1080747545 /nfs/dbraw/zinc/74/75/45/1080747545.db2.gz DVKNNNNAVRRGSA-QGZVFWFLSA-N 1 0 424.505 2.421 20 30 HEEDRO C[NH+]1CCC(n2ccc(NC(=O)N[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C#N)n2)CC1 ZINC000786700677 1080762078 /nfs/dbraw/zinc/76/20/78/1080762078.db2.gz VCKQUNFCIZQRBQ-ZBFHGGJFSA-N 1 0 417.514 2.030 20 30 HEEDRO N#C[C@@H]1CN(C(=O)NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)CCN1C1CC1 ZINC000769034114 1080891182 /nfs/dbraw/zinc/89/11/82/1080891182.db2.gz LCDJZXFEQLIXEJ-HSZRJFAPSA-N 1 0 422.577 2.100 20 30 HEEDRO C#CCNS(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccc(Cl)cc2)[NH+](C)C)c1 ZINC000746635731 1081008345 /nfs/dbraw/zinc/00/83/45/1081008345.db2.gz JESBUOPUMAVATN-LJQANCHMSA-N 1 0 419.934 2.284 20 30 HEEDRO CCOC(=O)C1CC[NH+](C2CCN(c3nc(C#N)c(C#N)nc3Cl)CC2)CC1 ZINC001164617913 719026744 /nfs/dbraw/zinc/02/67/44/719026744.db2.gz RTRKKDNAUSSYSK-UHFFFAOYSA-N 1 0 402.886 2.117 20 30 HEEDRO CC(C)c1ccc(C#N)c(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)n1 ZINC001164714604 720170217 /nfs/dbraw/zinc/17/02/17/720170217.db2.gz QQLDXFXRDKLLKM-HXUWFJFHSA-N 1 0 409.538 2.421 20 30 HEEDRO Cn1nnc2c1CCN(c1ncc(CC#N)cc1Cl)[C@@H]2COCC[NH+]1CCCC1 ZINC001164716008 720201522 /nfs/dbraw/zinc/20/15/22/720201522.db2.gz OBGKWGUMCFCNRN-GOSISDBHSA-N 1 0 415.929 2.146 20 30 HEEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@@H]2CCN3c2nc(Cl)c(C#N)cc2C#N)CC1 ZINC001164833366 720316917 /nfs/dbraw/zinc/31/69/17/720316917.db2.gz WJZPPWBQARMDTD-MSOLQXFVSA-N 1 0 412.925 2.390 20 30 HEEDRO CC(C)[N@H+]1[C@@H]2CCN(c3nc(C#N)c(C#N)nc3Cl)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164833557 720545414 /nfs/dbraw/zinc/54/54/14/720545414.db2.gz AAKBNPRYIYHGRZ-RVKKMQEKSA-N 1 0 410.913 2.448 20 30 HEEDRO COCC[N@@H+]1CCO[C@@H]2CN(C(F)(F)c3cc(Cl)nc(C#N)c3)CC[C@@H]2C1 ZINC001164852701 720853384 /nfs/dbraw/zinc/85/33/84/720853384.db2.gz FMRVAUVLRIUWLX-CZUORRHYSA-N 1 0 400.857 2.325 20 30 HEEDRO COCC[N@@H+]1CCO[C@H]2CN(c3nc(C#N)ccc3NC(=O)C(C)(C)C)CC[C@H]2C1 ZINC001164852660 720867485 /nfs/dbraw/zinc/86/74/85/720867485.db2.gz FDNFPHQHDHNYOA-LPHOPBHVSA-N 1 0 415.538 2.111 20 30 HEEDRO N#Cc1cncc(N2CC[C@@]3(C2)C[N@H+](CC2CC2)C[C@H]3COCc2cccnc2)n1 ZINC001164747308 720877666 /nfs/dbraw/zinc/87/76/66/720877666.db2.gz BBWFOUZLIPNTRB-REWPJTCUSA-N 1 0 404.518 2.498 20 30 HEEDRO COCC[N@@H+]1CCO[C@H]2CN(c3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)CC[C@H]2C1 ZINC001164863001 720888098 /nfs/dbraw/zinc/88/80/98/720888098.db2.gz SEMLPRACZFRUEC-YWZLYKJASA-N 1 0 411.462 2.188 20 30 HEEDRO C[NH+](C)CCNC(=O)c1noc2c1CN(c1cc(C#C[Si](C)(C)C)ccn1)CC2 ZINC001164753389 720968897 /nfs/dbraw/zinc/96/88/97/720968897.db2.gz DOXIAHUWODMEPJ-UHFFFAOYSA-N 1 0 411.582 2.153 20 30 HEEDRO Cc1nc(Cl)nc(N2CC[C@]3(C2)CCC[C@H](C[NH+]2CCN(C)CC2)O3)c1C#N ZINC001164884494 721413737 /nfs/dbraw/zinc/41/37/37/721413737.db2.gz DJKUUTYBYUAYDV-UZLBHIALSA-N 1 0 404.946 2.076 20 30 HEEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(c2ncccc2C#C[Si](C)(C)C)CC3)CC1 ZINC001164798477 721516001 /nfs/dbraw/zinc/51/60/01/721516001.db2.gz UXMJZRBSEWLVEA-UHFFFAOYSA-N 1 0 408.626 2.275 20 30 HEEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(c2nc(C#N)c(Cl)cc2Cl)CC3)CC1 ZINC001164795200 721521330 /nfs/dbraw/zinc/52/13/30/721521330.db2.gz LYGUXUIBAISWSC-UHFFFAOYSA-N 1 0 406.321 2.224 20 30 HEEDRO CCc1nc(C#N)c(C#N)nc1N1CCC2(CC1)COCC[N@H+](Cc1ccncc1)C2 ZINC001164966453 722062094 /nfs/dbraw/zinc/06/20/94/722062094.db2.gz UBVUDISUNUHTOI-UHFFFAOYSA-N 1 0 417.517 2.296 20 30 HEEDRO CCSc1cccc(C=c2sc(=C(C#N)C#N)n(C3CC[NH+](C)CC3)c2=O)c1 ZINC000769886134 1078643831 /nfs/dbraw/zinc/64/38/31/1078643831.db2.gz JUIPMGUTGUELEV-UHFFFAOYSA-N 1 0 410.568 2.315 20 30 HEEDRO CC1CC[NH+](CCc2cccc(NC(=O)C(=O)N3CCN(C4CC4)[C@H](C#N)C3)c2)CC1 ZINC000770014300 1078673335 /nfs/dbraw/zinc/67/33/35/1078673335.db2.gz DHAJXLOLAZNNLU-JOCHJYFZSA-N 1 0 423.561 2.098 20 30 HEEDRO CC[N@@H+]1C[C@H](C)N(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)C[C@@H]1C ZINC000766369460 1078936503 /nfs/dbraw/zinc/93/65/03/1078936503.db2.gz OTONTKATVOQZJO-YJTAGZIMSA-N 1 0 421.567 2.446 20 30 HEEDRO COc1ccccc1S(=O)(=O)CCCON=C(N)c1ccc(C[NH+](C)C)cc1 ZINC000766409566 1078962061 /nfs/dbraw/zinc/96/20/61/1078962061.db2.gz XFTVFLGQGKMPHF-UHFFFAOYSA-N 1 0 405.520 2.258 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000770801923 1079024111 /nfs/dbraw/zinc/02/41/11/1079024111.db2.gz KCJAAGQRXWYKIN-IRXDYDNUSA-N 1 0 400.475 2.088 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)[C@H]1CCCN1C(=O)c1ccc2c(c1)OCO2 ZINC000770809126 1079029528 /nfs/dbraw/zinc/02/95/28/1079029528.db2.gz ZFYFXBPJTBRPSK-SJLPKXTDSA-N 1 0 400.475 2.297 20 30 HEEDRO C=CCN1CCN(C)C2(CC[NH+]([C@@H]3C[C@@H](C)N(C(=O)OC(C)(C)C)C3)CC2)C1=O ZINC001168861788 1079056460 /nfs/dbraw/zinc/05/64/60/1079056460.db2.gz ABFGBYZVMWAUSP-QZTJIDSGSA-N 1 0 406.571 2.179 20 30 HEEDRO CCOC(=O)C(C)N=Nc1cc(-n2nnc(-c3cccc(C[NH3+])c3)n2)ccc1[N+](=O)[O-] ZINC001168883337 1079067935 /nfs/dbraw/zinc/06/79/35/1079067935.db2.gz KHPIGOGLEVPCAV-MTJSOVHGSA-N 1 0 424.421 2.047 20 30 HEEDRO C=CCNc1ncc(C(=O)NCc2ccc(C(=O)NCC[NH+]3CCCC3)cc2)s1 ZINC000771010299 1079103113 /nfs/dbraw/zinc/10/31/13/1079103113.db2.gz VPWNXOPAMMXUKS-UHFFFAOYSA-N 1 0 413.547 2.497 20 30 HEEDRO COc1cccc([C@@H](C#N)NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)c1OC ZINC000746227068 1079105992 /nfs/dbraw/zinc/10/59/92/1079105992.db2.gz ZZTZDCCQIFOVJI-HXUWFJFHSA-N 1 0 408.502 2.446 20 30 HEEDRO C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CC[N@@H+](Cc3cccc(C)c3)C2)c1 ZINC001169148400 1079165718 /nfs/dbraw/zinc/16/57/18/1079165718.db2.gz FHUFYOJSVRJQEN-FQEVSTJZSA-N 1 0 413.543 2.464 20 30 HEEDRO C=CC[NH+]1CCC(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(F)c(Cl)c3)C2=O)CC1 ZINC000771162396 1079177089 /nfs/dbraw/zinc/17/70/89/1079177089.db2.gz SMHLFGJEFWTHGD-FQEVSTJZSA-N 1 0 422.888 2.013 20 30 HEEDRO NC(=O)[C@H](CO)Nc1ccc(/C=[NH+]\CC/N=C\c2ccc(Br)cc2)cc1 ZINC001169332887 1079236446 /nfs/dbraw/zinc/23/64/46/1079236446.db2.gz SOJVJDWZQFWYSX-ZVIOPNGVSA-N 1 0 417.307 2.245 20 30 HEEDRO C#CCNc1nc(NC[C@H](O)c2ccccc2)[nH+]c(NC[C@H](O)c2ccccc2)n1 ZINC000804321071 1079257112 /nfs/dbraw/zinc/25/71/12/1079257112.db2.gz CZEPDMSFRFWJAK-OALUTQOASA-N 1 0 404.474 2.208 20 30 HEEDRO C=CCn1c(-c2ccncc2)nn(CN2CCN([C@@H]3CCC[N@@H+](C)C3)CC2)c1=S ZINC000738206638 1075973548 /nfs/dbraw/zinc/97/35/48/1075973548.db2.gz AGYVVMUCXIHRDD-LJQANCHMSA-N 1 0 413.595 2.331 20 30 HEEDRO COC(=O)C1=NOC2(C1)CCN([C@H](C)C(=O)Nc1sc3c(c1C#N)CCC3)CC2 ZINC000771778923 1079500745 /nfs/dbraw/zinc/50/07/45/1079500745.db2.gz RSPVOGWFZNCXMY-GFCCVEGCSA-N 1 0 416.503 2.219 20 30 HEEDRO C=C(C)C[NH+]1CCC(NC(=O)NC[C@@H](O)c2cc(Cl)c3c(c2)OCCO3)CC1 ZINC000740051652 1076099357 /nfs/dbraw/zinc/09/93/57/1076099357.db2.gz VPCOQBZFWPRTPL-QGZVFWFLSA-N 1 0 409.914 2.484 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CSc2nnc(C)n2-c2cccc(OC)c2)CC1 ZINC000740738127 1076221936 /nfs/dbraw/zinc/22/19/36/1076221936.db2.gz VLJMHDUOSPSERE-UHFFFAOYSA-N 1 0 413.547 2.280 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H]2CC(=O)N(c3cccc(Br)c3)C2)CC1 ZINC000740738346 1076222002 /nfs/dbraw/zinc/22/20/02/1076222002.db2.gz AKURFZLNETZXBE-OAHLLOKOSA-N 1 0 418.335 2.406 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1 ZINC000740748494 1076232691 /nfs/dbraw/zinc/23/26/91/1076232691.db2.gz LSNPIXUNQCOOLC-UHFFFAOYSA-N 1 0 417.575 2.469 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CN2C(=S)N=NC2c2ccc(Cl)cc2)CC1 ZINC000740748619 1076233387 /nfs/dbraw/zinc/23/33/87/1076233387.db2.gz REDNSVDKUGXZJE-UHFFFAOYSA-N 1 0 403.939 2.491 20 30 HEEDRO CC[NH+]1CCN(c2ccc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)cc2)CC1 ZINC000741342548 1076486308 /nfs/dbraw/zinc/48/63/08/1076486308.db2.gz QTWQKCPZBKKHMD-HTAPYJJXSA-N 1 0 400.523 2.428 20 30 HEEDRO C#CCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(F)cc1F ZINC000741450153 1076533077 /nfs/dbraw/zinc/53/30/77/1076533077.db2.gz SOZMCPWPYYJHOL-KRWDZBQOSA-N 1 0 422.501 2.378 20 30 HEEDRO C[C@H](CC(=O)NCCC[N@H+](C)C1CCCCC1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742519406 1076847259 /nfs/dbraw/zinc/84/72/59/1076847259.db2.gz QZDRNLSQIDHSGB-MRXNPFEDSA-N 1 0 420.579 2.275 20 30 HEEDRO C[C@@H](CC(=O)Nc1cccc(C[NH+](C)C)c1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742533447 1076848309 /nfs/dbraw/zinc/84/83/09/1076848309.db2.gz NRCBRSLWYWNSHO-AWEZNQCLSA-N 1 0 400.504 2.204 20 30 HEEDRO C[C@@H]1C[C@H](NC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)CC[N@@H+]1C ZINC000743108957 1076957873 /nfs/dbraw/zinc/95/78/73/1076957873.db2.gz GBZHTPOIXZUNOW-WKCPZHCVSA-N 1 0 407.540 2.104 20 30 HEEDRO CC[NH+](CC)[C@@H]1CCN(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)C1 ZINC000743113697 1076961044 /nfs/dbraw/zinc/96/10/44/1076961044.db2.gz HSQILNUXNPPEQA-QGSQVHNNSA-N 1 0 421.567 2.447 20 30 HEEDRO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccc(C(F)(F)F)cc2)NC1=O ZINC000743277124 1077015338 /nfs/dbraw/zinc/01/53/38/1077015338.db2.gz ISPGAUBIJLOHIG-ZDUSSCGKSA-N 1 0 402.442 2.383 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)Cc2ccc(S(=O)(=O)CC(F)(F)F)cc2)CC1 ZINC000743488941 1077059863 /nfs/dbraw/zinc/05/98/63/1077059863.db2.gz AMEKZZQBNIVNFG-UHFFFAOYSA-N 1 0 416.465 2.169 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1 ZINC000743490685 1077060423 /nfs/dbraw/zinc/06/04/23/1077060423.db2.gz UCGLXSFRQIAWDE-UHFFFAOYSA-N 1 0 418.501 2.058 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CC[C@H]2NC(=O)N(c3ccc(Cl)cc3)C2=O)CC1 ZINC000743492309 1077060737 /nfs/dbraw/zinc/06/07/37/1077060737.db2.gz TUYQZXKPFNZXRU-GOSISDBHSA-N 1 0 416.909 2.149 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)s2)CC1 ZINC000743493013 1077061015 /nfs/dbraw/zinc/06/10/15/1077061015.db2.gz DZBSOIDEEXOEJU-UHFFFAOYSA-N 1 0 423.604 2.386 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)NCc1cccc(OCC[NH+](C)C)c1 ZINC000743889772 1077184577 /nfs/dbraw/zinc/18/45/77/1077184577.db2.gz PSYQKCBTKKJCMQ-UHFFFAOYSA-N 1 0 413.449 2.033 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)NCc1ccc(F)c(C[NH+](C)C)c1 ZINC000743914371 1077191193 /nfs/dbraw/zinc/19/11/93/1077191193.db2.gz SLNGDTPYSZKXTC-UHFFFAOYSA-N 1 0 401.413 2.293 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)N(CC[NH+](C)C)Cc1ccc(C#N)cc1 ZINC000743890423 1077200269 /nfs/dbraw/zinc/20/02/69/1077200269.db2.gz XLZSGNLEZRWBNB-UHFFFAOYSA-N 1 0 422.460 2.238 20 30 HEEDRO COC(=O)CCCc1nc(CO[NH+]=C(N)c2ccc(N3CCCCC3)cc2)no1 ZINC000744446185 1077397540 /nfs/dbraw/zinc/39/75/40/1077397540.db2.gz RPCHHICIXSHYCJ-UHFFFAOYSA-N 1 0 401.467 2.393 20 30 HEEDRO CN(CC1CCCCC1)C(=O)CO[NH+]=C(N)c1ccc(N2CCC(O)CC2)cc1 ZINC000744445689 1077398016 /nfs/dbraw/zinc/39/80/16/1077398016.db2.gz GNBUWZRLYKGZQS-UHFFFAOYSA-N 1 0 402.539 2.323 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)CC1 ZINC000772116747 1079716067 /nfs/dbraw/zinc/71/60/67/1079716067.db2.gz WXXNZMDMYAECNM-GOSISDBHSA-N 1 0 409.442 2.439 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N(C)Cc2ccccc2Br)CC1 ZINC000772116598 1079716125 /nfs/dbraw/zinc/71/61/25/1079716125.db2.gz UDPJRYHVJJEKHO-UHFFFAOYSA-N 1 0 407.308 2.296 20 30 HEEDRO CCOC(=O)CON=C(C(=O)Nc1cc(C[NH+]2CCCC2)ccc1C)c1cc[nH]n1 ZINC000772411442 1079862751 /nfs/dbraw/zinc/86/27/51/1079862751.db2.gz WZCIYWYZXORUIT-UHFFFAOYSA-N 1 0 413.478 2.236 20 30 HEEDRO COc1ccc(CNC(=O)C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1C#N ZINC000785538104 1080046716 /nfs/dbraw/zinc/04/67/16/1080046716.db2.gz BMZRXGBVLSMOFJ-UHFFFAOYSA-N 1 0 406.486 2.095 20 30 HEEDRO COCCC(=O)N1CCC([NH2+][C@@H](C)C(=O)N(CCC#N)c2ccc(C)cc2)CC1 ZINC000767817008 1080125992 /nfs/dbraw/zinc/12/59/92/1080125992.db2.gz CNIIJZRXPYTUFH-SFHVURJKSA-N 1 0 400.523 2.247 20 30 HEEDRO N#CC1(NC(=O)COC(=O)c2ccc(C[NH+]3CCC(CO)CC3)cc2)CCCCC1 ZINC000785710397 1080217615 /nfs/dbraw/zinc/21/76/15/1080217615.db2.gz QKUMNSJDIXIJOT-UHFFFAOYSA-N 1 0 413.518 2.390 20 30 HEEDRO CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1ccc(C[NH+]2CCC(CO)CC2)cc1 ZINC000785715694 1080224950 /nfs/dbraw/zinc/22/49/50/1080224950.db2.gz VZHIJAJDTYNIFB-SBUREZEXSA-N 1 0 415.534 2.491 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)C2C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H](C2)C3=O)CC1 ZINC000768176862 1080387498 /nfs/dbraw/zinc/38/74/98/1080387498.db2.gz VYQWSOKXSPGYKY-AYHJJNSGSA-N 1 0 417.550 2.053 20 30 HEEDRO CN(CCCC[NH+](C)C)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1 ZINC000786100772 1080395297 /nfs/dbraw/zinc/39/52/97/1080395297.db2.gz ZGYMLLGYEHBACX-DYTRJAOYSA-N 1 0 409.556 2.305 20 30 HEEDRO N#CCN1CCC(NC(=O)NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)CC1 ZINC000768721700 1080739761 /nfs/dbraw/zinc/73/97/61/1080739761.db2.gz NPOHORMGVRXNOQ-UHFFFAOYSA-N 1 0 410.566 2.006 20 30 HEEDRO C=CCOc1ccc(N(CC[NH3+])S(=O)(=O)c2cccc3cnccc32)nc1C#N ZINC001170065964 1080896178 /nfs/dbraw/zinc/89/61/78/1080896178.db2.gz JJOSTOYJXORKBW-UHFFFAOYSA-N 1 0 409.471 2.220 20 30 HEEDRO O=S(=O)(c1ccc(N=NC2CCOC[C@@H]2C[NH+]2CCCCC2)nc1)N1CCCC1 ZINC000787151835 1081031624 /nfs/dbraw/zinc/03/16/24/1081031624.db2.gz MREREQBPRMEYCX-KRWDZBQOSA-N 1 0 421.567 2.156 20 30 HEEDRO COCCNC(=O)c1c[nH]nc1[C@@H]1CCC[N@H+](Cc2cc3c(c(OC)c2)OCO3)C1 ZINC000328605214 569418045 /nfs/dbraw/zinc/41/80/45/569418045.db2.gz MMPXMOGZWZSKBR-OAHLLOKOSA-N 1 0 416.478 2.478 20 30 HEEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1N1Cc2nccn2C[C@H](C[NH+](C)C)C1 ZINC001164728553 720510737 /nfs/dbraw/zinc/51/07/37/720510737.db2.gz GFKWAIAHXRPVCY-ZDUSSCGKSA-N 1 0 402.886 2.178 20 30 HEEDRO COCC[N@@H+]1CCO[C@H]2CN(C(F)(F)c3ccc(Cl)nc3C#N)CC[C@H]2C1 ZINC001164857151 720847706 /nfs/dbraw/zinc/84/77/06/720847706.db2.gz XURBXOLOXREXRP-BBRMVZONSA-N 1 0 400.857 2.325 20 30 HEEDRO COCC[N@@H+]1CCO[C@@H]2CN(C(F)(F)c3cnc(Cl)c(C#N)c3)CC[C@@H]2C1 ZINC001164857355 720856956 /nfs/dbraw/zinc/85/69/56/720856956.db2.gz QJRAKNICUYQPFU-CZUORRHYSA-N 1 0 400.857 2.325 20 30 HEEDRO COCC[N@@H+]1CCO[C@@H]2CN(C(F)(F)c3cc(Cl)ncc3C#N)CC[C@H]2C1 ZINC001164853580 720858154 /nfs/dbraw/zinc/85/81/54/720858154.db2.gz HPYMWKCBXUHWIX-XJKSGUPXSA-N 1 0 400.857 2.325 20 30 HEEDRO Cn1cc(C[N@@H+]2CC[C@@H]3CN(c4ccc(C5(C#N)CCOCC5)cn4)C[C@H]3C2)cn1 ZINC001164761330 721187401 /nfs/dbraw/zinc/18/74/01/721187401.db2.gz AOJVBXYOGILAJL-WOJBJXKFSA-N 1 0 406.534 2.345 20 30 HEEDRO CN1CC[NH+](C[C@H]2CCC[C@]3(CCN(c4nc(Cl)c(C#N)cc4C#N)C3)O2)CC1 ZINC001164890504 721409576 /nfs/dbraw/zinc/40/95/76/721409576.db2.gz SUHGZGDYNGXOTO-WIYYLYMNSA-N 1 0 414.941 2.244 20 30 HEEDRO CN1CC[NH+](C[C@@H]2CCC[C@@]3(CCN(c4nc(Cl)c(C#N)cc4C#N)C3)O2)CC1 ZINC001164890503 721409720 /nfs/dbraw/zinc/40/97/20/721409720.db2.gz SUHGZGDYNGXOTO-RXVVDRJESA-N 1 0 414.941 2.244 20 30 HEEDRO CN(Cc1cccnc1)[C@@H]1CN(c2ncc3c(c2C#N)CCC[NH2+]C3)[C@H]2CCCO[C@H]12 ZINC001164794301 721526772 /nfs/dbraw/zinc/52/67/72/721526772.db2.gz BHPVEZVPWIQKEI-ZRBLBEILSA-N 1 0 418.545 2.252 20 30 HEEDRO O=C(CCNC(=O)C1N=CC=CC1=O)NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000746249137 1078831394 /nfs/dbraw/zinc/83/13/94/1078831394.db2.gz UMTWTKUXFORXCH-RJQWJWKUSA-N 1 0 408.502 2.215 20 30 HEEDRO O=C(CCNC(=O)C1N=CC=CC1=O)NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000746249139 1078831422 /nfs/dbraw/zinc/83/14/22/1078831422.db2.gz UMTWTKUXFORXCH-SBAQPUELSA-N 1 0 408.502 2.215 20 30 HEEDRO C#CCN1CCN(C(=O)C[NH+]2CCC(c3nc4cc(Cl)ccc4o3)CC2)CC1 ZINC000746503541 1078848483 /nfs/dbraw/zinc/84/84/83/1078848483.db2.gz UIZWOOUIYACWBB-UHFFFAOYSA-N 1 0 400.910 2.438 20 30 HEEDRO CCN(C[C@H]1CC[N@H+](Cc2ccccc2)C1)C(=O)CCNC(=O)C1N=CC=CC1=O ZINC000746329144 1078860526 /nfs/dbraw/zinc/86/05/26/1078860526.db2.gz CSKRIXVMKJQEKE-ZABCRHKISA-N 1 0 410.518 2.274 20 30 HEEDRO C[C@@H]1C[C@@H](C)C[NH+](Cc2ccccc2CNC(=O)C(=O)Nc2cnn(CC#N)c2)C1 ZINC000746353868 1078871301 /nfs/dbraw/zinc/87/13/01/1078871301.db2.gz MMVAUFOMTMCIKC-IAGOWNOFSA-N 1 0 408.506 2.139 20 30 HEEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)O[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000766350773 1078901145 /nfs/dbraw/zinc/90/11/45/1078901145.db2.gz PDIJCVZKXAEBQW-VQIMIIECSA-N 1 0 413.499 2.043 20 30 HEEDRO COc1ccc(C#N)cc1C[N@@H+]1CCC[C@H](C(=O)NCCNC(=O)OC(C)(C)C)C1 ZINC000746466027 1079024916 /nfs/dbraw/zinc/02/49/16/1079024916.db2.gz NDPOAKOZCOPKFO-KRWDZBQOSA-N 1 0 416.522 2.420 20 30 HEEDRO CCOC(=O)[C@@H]1CC[C@H]([NH+]2CCC(NC(=O)Nc3ccc(C#N)cc3)CC2)CO1 ZINC001169421948 1079279931 /nfs/dbraw/zinc/27/99/31/1079279931.db2.gz PERKICKGMLWFAW-OALUTQOASA-N 1 0 400.479 2.255 20 30 HEEDRO [NH3+]Cc1ccc2c(n1)N(c1ccccc1COC(=O)ON1C(=O)CCC1=O)CCC2 ZINC001169592629 1079337083 /nfs/dbraw/zinc/33/70/83/1079337083.db2.gz YNDYDCWJYAVWPY-UHFFFAOYSA-N 1 0 410.430 2.342 20 30 HEEDRO CC[N@H+](CCC1CCN(C(=O)NCCNC(=O)C2N=CC=CC2=O)CC1)CC1CC1 ZINC000771432350 1079340615 /nfs/dbraw/zinc/34/06/15/1079340615.db2.gz MBWSPMZPRCUQPR-MRCUWXFGSA-N 1 0 417.554 2.056 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)CC1 ZINC000737700472 1075920672 /nfs/dbraw/zinc/92/06/72/1075920672.db2.gz ONNJLBZXYZEANN-QHCPKHFHSA-N 1 0 403.526 2.376 20 30 HEEDRO C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CN2CCC[N@H+](Cc3ccccc3)CC2)C1=O ZINC000738025769 1075952787 /nfs/dbraw/zinc/95/27/87/1075952787.db2.gz ZLVZDLXYOSPWRB-DEOSSOPVSA-N 1 0 417.513 2.491 20 30 HEEDRO COC(=O)[C@@H](NCc1cccc(C[N@@H+]2CCC[C@H](C(N)=O)C2)c1)c1ccc(C#N)cc1 ZINC000739994645 1076091139 /nfs/dbraw/zinc/09/11/39/1076091139.db2.gz MBUQAFOPVMTPBY-VXKWHMMOSA-N 1 0 420.513 2.259 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H]2CCCN(C(=O)CCOc3ccccc3)C2)CC1 ZINC000740735833 1076221192 /nfs/dbraw/zinc/22/11/92/1076221192.db2.gz QUZKKFDNYCWQBZ-HXUWFJFHSA-N 1 0 411.546 2.298 20 30 HEEDRO CCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1C#N ZINC000741449213 1076532449 /nfs/dbraw/zinc/53/24/49/1076532449.db2.gz LNHZPFHTOBVZLQ-QGZVFWFLSA-N 1 0 401.536 2.358 20 30 HEEDRO C#CCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cccc(C)c1 ZINC000741457442 1076535259 /nfs/dbraw/zinc/53/52/59/1076535259.db2.gz UKHDLQDJDZEBTC-SFHVURJKSA-N 1 0 400.548 2.408 20 30 HEEDRO CC[N@@H+]1CCC(=NNC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)[C@H](C)C1 ZINC000741457645 1076535294 /nfs/dbraw/zinc/53/52/94/1076535294.db2.gz OPBJLHKRIIDGFW-CQSZACIVSA-N 1 0 400.552 2.489 20 30 HEEDRO COCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1C ZINC000741452277 1076537770 /nfs/dbraw/zinc/53/77/70/1076537770.db2.gz CSTVPGSCIAMYIR-QGZVFWFLSA-N 1 0 406.552 2.031 20 30 HEEDRO C=CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(OC)cc1 ZINC000741453616 1076538324 /nfs/dbraw/zinc/53/83/24/1076538324.db2.gz FZCWTOWEIZMUKV-KRWDZBQOSA-N 1 0 404.536 2.271 20 30 HEEDRO CCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(OC)cc1 ZINC000741453980 1076538340 /nfs/dbraw/zinc/53/83/40/1076538340.db2.gz HJVOFHIAVMKUBP-QGZVFWFLSA-N 1 0 406.552 2.495 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)N[C@@H]2CCCN(c3ccc(OC(F)F)cc3)C2=O)CC1 ZINC000741995425 1076711076 /nfs/dbraw/zinc/71/10/76/1076711076.db2.gz MVHLYPKJHZOSFG-GOSISDBHSA-N 1 0 405.445 2.245 20 30 HEEDRO CCOC(=O)N1CCC(NC(=O)CCC[NH2+]Cc2ccc(OC)c(C#N)c2)CC1 ZINC000742371123 1076834578 /nfs/dbraw/zinc/83/45/78/1076834578.db2.gz YTXQJWMQVDIOPF-UHFFFAOYSA-N 1 0 402.495 2.174 20 30 HEEDRO CN(CCC#N)c1ccc(C[NH2+]CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000742696743 1076868208 /nfs/dbraw/zinc/86/82/08/1076868208.db2.gz JZDWMIFGOZYRLU-UHFFFAOYSA-N 1 0 417.491 2.013 20 30 HEEDRO CCC[NH+]1CCC(NC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)CC1 ZINC000743113640 1076960629 /nfs/dbraw/zinc/96/06/29/1076960629.db2.gz HLAQBOOHOMCCIB-FCDQGJHFSA-N 1 0 421.567 2.495 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000743488984 1077059893 /nfs/dbraw/zinc/05/98/93/1077059893.db2.gz BJWLUAZOYHUCPO-UHFFFAOYSA-N 1 0 413.543 2.112 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)NC[C@H]1CC[N@H+](CCc2ccccc2)C1 ZINC000743905758 1077219909 /nfs/dbraw/zinc/21/99/09/1077219909.db2.gz HEDPZSCCLMIMPB-LJQANCHMSA-N 1 0 423.488 2.457 20 30 HEEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)cc2)CC1 ZINC000743946563 1077229597 /nfs/dbraw/zinc/22/95/97/1077229597.db2.gz LMXNIBXAQRMFIR-IRXDYDNUSA-N 1 0 400.523 2.005 20 30 HEEDRO CCOc1ccc(NC(=O)CO[NH+]=C(N)c2ccc(N3CCC(O)CC3)cc2)cc1 ZINC000744442439 1077397183 /nfs/dbraw/zinc/39/71/83/1077397183.db2.gz FRPAYLSRHVYDNY-UHFFFAOYSA-N 1 0 412.490 2.322 20 30 HEEDRO NC(=[NH+]OCC(=O)NCc1ccc2c(c1)OCO2)c1ccc(N2CCCCC2)cc1 ZINC000744446220 1077397676 /nfs/dbraw/zinc/39/76/76/1077397676.db2.gz SZNXSAVQFLBHFY-UHFFFAOYSA-N 1 0 410.474 2.359 20 30 HEEDRO C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccccc1OCC[N@@H+]1CCCC[C@@H]1C ZINC000744993334 1077698166 /nfs/dbraw/zinc/69/81/66/1077698166.db2.gz JIOLWFRLOFUUGY-DLBZAZTESA-N 1 0 417.506 2.497 20 30 HEEDRO COC(=O)C1=NOC2(C1)CC[NH+](Cc1cc(=O)n3c4ccccc4[nH]c3c1C#N)CC2 ZINC000771787029 1079506712 /nfs/dbraw/zinc/50/67/12/1079506712.db2.gz XGNPNTIUFWCIEA-OAHLLOKOSA-N 1 0 419.441 2.008 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N[C@@H](C)c2ccc(OCC)c(OC)c2)CC1 ZINC000772110393 1079714024 /nfs/dbraw/zinc/71/40/24/1079714024.db2.gz RUJQOEHYGMLGTM-INIZCTEOSA-N 1 0 402.491 2.160 20 30 HEEDRO CS(=O)(=O)Nc1ccc(N2CC[NH+](CCOc3cccc(C#N)c3)CC2)cc1 ZINC000767753344 1080086081 /nfs/dbraw/zinc/08/60/81/1080086081.db2.gz NWYGCUGFPDPSRP-UHFFFAOYSA-N 1 0 400.504 2.131 20 30 HEEDRO CC(=NNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1cccc(OCC[NH+](C)C)c1 ZINC000746492925 1080172589 /nfs/dbraw/zinc/17/25/89/1080172589.db2.gz ZVAOSWOYXNKHHI-UHFFFAOYSA-N 1 0 420.491 2.379 20 30 HEEDRO N#Cc1ccc(CNC(=O)COC(=O)c2ccc(C[NH+]3CCC(CO)CC3)cc2)cc1 ZINC000785713603 1080222661 /nfs/dbraw/zinc/22/26/61/1080222661.db2.gz ZVRJZSWSVPVAEW-UHFFFAOYSA-N 1 0 421.497 2.236 20 30 HEEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2cnc(Cl)c(Br)c2)CC1 ZINC000768173048 1080385537 /nfs/dbraw/zinc/38/55/37/1080385537.db2.gz KZKGUAQYGOAQDG-UHFFFAOYSA-N 1 0 401.692 2.203 20 30 HEEDRO C#CCNS(=O)(=O)c1ccc(C(=O)NCC[C@H](C)[N@H+](C)Cc2ccccc2)cc1 ZINC000746622259 1080925434 /nfs/dbraw/zinc/92/54/34/1080925434.db2.gz ABMYGHWQJMVFEW-SFHVURJKSA-N 1 0 413.543 2.239 20 30 HEEDRO C#CCOc1ccccc1CNC(=O)N[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1CO ZINC000769108404 1080937177 /nfs/dbraw/zinc/93/71/77/1080937177.db2.gz HXGYMTLSGGDFBY-FCHUYYIVSA-N 1 0 407.514 2.381 20 30 HEEDRO O=S(=O)(c1ccc(N=NC2CCOC[C@H]2C[NH+]2CCCCC2)nc1)N1CCCC1 ZINC000787151836 1081031543 /nfs/dbraw/zinc/03/15/43/1081031543.db2.gz MREREQBPRMEYCX-QGZVFWFLSA-N 1 0 421.567 2.156 20 30 HEEDRO CC(C)(C)NS(=O)(=O)c1ccc(N=NC2CCOC[C@@H]2C[NH+]2CCCCC2)nc1 ZINC000787152151 1081032367 /nfs/dbraw/zinc/03/23/67/1081032367.db2.gz QXFUETIYENTQJE-INIZCTEOSA-N 1 0 423.583 2.449 20 30 HEEDRO C[C@@H](C(=O)NC1(C#N)CCC1)[NH+]1CCC(OCCCNC(=O)OC(C)(C)C)CC1 ZINC000787269042 1081101167 /nfs/dbraw/zinc/10/11/67/1081101167.db2.gz KIWIIUQFRGDRAP-INIZCTEOSA-N 1 0 408.543 2.333 20 30 HEEDRO N#Cc1cccc(-c2cc(C(F)(F)N3C[C@@H]4C[NH2+]C[C@@]4(CO)C3)c(Cl)nn2)c1 ZINC001164405806 718854681 /nfs/dbraw/zinc/85/46/81/718854681.db2.gz MNXFDPLQGMMMPV-KSSFIOAISA-N 1 0 405.836 2.232 20 30 HEEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCO[C@@H]2C[NH2+]CC[C@H]2C1 ZINC001164401200 718863147 /nfs/dbraw/zinc/86/31/47/718863147.db2.gz CVHBGTHDENMBFQ-SMDDNHRTSA-N 1 0 414.840 2.143 20 30 HEEDRO C[NH+](C)CCNC(=O)C[C@@H]1CC2(CCN(c3cnc(C#N)cn3)CC2)c2ccccc21 ZINC001164680014 719660554 /nfs/dbraw/zinc/66/05/54/719660554.db2.gz CGLQHFYEHOFBCE-GOSISDBHSA-N 1 0 418.545 2.442 20 30 HEEDRO COC[C@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1ncc(C#N)c(OC)n1)CC2 ZINC001164712926 720106561 /nfs/dbraw/zinc/10/65/61/720106561.db2.gz YOZFQPCUTZYKMY-LJQANCHMSA-N 1 0 408.506 2.259 20 30 HEEDRO COc1nc(N2CC[C@H]3[C@H]2CCC(=O)N3CC2CC[NH+](C)CC2)c(F)cc1C#N ZINC001164831319 720335223 /nfs/dbraw/zinc/33/52/23/720335223.db2.gz QVAMZGIESSGSAP-MSOLQXFVSA-N 1 0 401.486 2.012 20 30 HEEDRO N#Cc1cc2nc(N3CC[C@@H]4[C@H](C[C@@H](Cn5cncn5)[N@@H+]4CC4CC4)C3)ccc2[nH]1 ZINC001164742461 720844650 /nfs/dbraw/zinc/84/46/50/720844650.db2.gz GPVFAAWDUVEJNT-PLMTUMEDSA-N 1 0 402.506 2.405 20 30 HEEDRO COCC[N@@H+]1CCO[C@H]2CN(C(F)(F)c3cc(Cl)nc(C#N)c3)CC[C@H]2C1 ZINC001164852697 720853420 /nfs/dbraw/zinc/85/34/20/720853420.db2.gz FMRVAUVLRIUWLX-BBRMVZONSA-N 1 0 400.857 2.325 20 30 HEEDRO COCC[N@@H+]1CCO[C@H]2CN(C(F)(F)c3cc(C#N)cc(Cl)n3)CC[C@H]2C1 ZINC001164854819 720858339 /nfs/dbraw/zinc/85/83/39/720858339.db2.gz KXENGLUTYWSMCY-GJZGRUSLSA-N 1 0 400.857 2.325 20 30 HEEDRO COCC[N@@H+]1CCO[C@H]2CN(C(F)(F)c3cnc(Cl)cc3C#N)CC[C@H]2C1 ZINC001164854881 720867714 /nfs/dbraw/zinc/86/77/14/720867714.db2.gz LJVNIGAYXJFZJI-BBRMVZONSA-N 1 0 400.857 2.325 20 30 HEEDRO COCC[N@@H+]1CCO[C@@H]2CN(c3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)CC[C@H]2C1 ZINC001164862996 720888056 /nfs/dbraw/zinc/88/80/56/720888056.db2.gz SEMLPRACZFRUEC-MGPUTAFESA-N 1 0 411.462 2.188 20 30 HEEDRO CN1CC[NH+](C[C@H]2CCC[C@@]3(CCN(c4ncnc5ccc(C#N)cc54)C3)O2)CC1 ZINC001164894555 721392606 /nfs/dbraw/zinc/39/26/06/721392606.db2.gz YZOFHUOLPHAAEB-XXBNENTESA-N 1 0 406.534 2.267 20 30 HEEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(C(F)(F)c2cc(C#N)cc(Cl)n2)CC3)CC1 ZINC001164797707 721514788 /nfs/dbraw/zinc/51/47/88/721514788.db2.gz LHQPYTXBXRZWJM-UHFFFAOYSA-N 1 0 421.883 2.116 20 30 HEEDRO COc1nc(N2CCC(F)(F)[C@@]3(CC[N@H+](Cc4ccccn4)C3)C2)ncc1C#N ZINC001164907442 721694523 /nfs/dbraw/zinc/69/45/23/721694523.db2.gz SRSWPBGANSDDAP-LJQANCHMSA-N 1 0 400.433 2.490 20 30 HEEDRO C=CCN1CCN(c2nccc(NC(=O)C(C)(C)C)c2C[N@@H+]2CC[C@@H](CO)C2)CC1 ZINC001165032220 721869099 /nfs/dbraw/zinc/86/90/99/721869099.db2.gz MEVKNCWUOFJQOQ-GOSISDBHSA-N 1 0 415.582 2.188 20 30 HEEDRO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CC[C@@H]2[C@H]1CCN2CC[NH+](C)C ZINC001164920830 721870813 /nfs/dbraw/zinc/87/08/13/721870813.db2.gz ASVDHXUELXKGPD-RTBURBONSA-N 1 0 414.626 2.312 20 30 HEEDRO N#Cc1ccc([N+](=O)[O-])c(N2CCC3(CC2)COCC[N@H+](Cc2ccncc2)C3)n1 ZINC001164964605 722055642 /nfs/dbraw/zinc/05/56/42/722055642.db2.gz WAKRYJXNWWLYBE-UHFFFAOYSA-N 1 0 408.462 2.375 20 30 HEEDRO CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NC[C@H]1CC[N@@H+](C(C)C)C1 ZINC000745471568 1078502393 /nfs/dbraw/zinc/50/23/93/1078502393.db2.gz YTDKCRUVKXXGJY-AEFFLSMTSA-N 1 0 420.579 2.130 20 30 HEEDRO C[N@@H+](Cc1ccccc1)CC1CCN(C(=O)CCNC(=O)C2N=CC=CC2=O)CC1 ZINC000746208734 1078818553 /nfs/dbraw/zinc/81/85/53/1078818553.db2.gz OUJZRBFURSNVBT-GHVJWSGMSA-N 1 0 410.518 2.274 20 30 HEEDRO COc1cccc([C@H](C#N)NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)c1OC ZINC000746227066 1078821474 /nfs/dbraw/zinc/82/14/74/1078821474.db2.gz ZZTZDCCQIFOVJI-FQEVSTJZSA-N 1 0 408.502 2.446 20 30 HEEDRO CCN(C[C@@H]1CC[N@H+](Cc2ccccc2)C1)C(=O)CCNC(=O)C1N=CC=CC1=O ZINC000746329143 1078860535 /nfs/dbraw/zinc/86/05/35/1078860535.db2.gz CSKRIXVMKJQEKE-VLZBMTSBSA-N 1 0 410.518 2.274 20 30 HEEDRO N#CCn1cc(NC(=O)C(=O)NCC2CC[NH+](Cc3ccccc3Cl)CC2)cn1 ZINC000746395920 1078894994 /nfs/dbraw/zinc/89/49/94/1078894994.db2.gz YGOLZZQGOBPFSL-UHFFFAOYSA-N 1 0 414.897 2.027 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)[C@H](C)NC(=O)c1cc2c(C)nn(C)c2s1 ZINC000770791505 1079017922 /nfs/dbraw/zinc/01/79/22/1079017922.db2.gz JTEZTLPVCKTVKP-ZFWWWQNUSA-N 1 0 404.536 2.338 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000770801399 1079023409 /nfs/dbraw/zinc/02/34/09/1079023409.db2.gz BQPWIGLHMCJVFR-RTBURBONSA-N 1 0 406.548 2.364 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1 ZINC000770800798 1079023873 /nfs/dbraw/zinc/02/38/73/1079023873.db2.gz AADKMXJEWFUQEK-MRXNPFEDSA-N 1 0 412.577 2.352 20 30 HEEDRO N#Cc1cc(S(N)(=O)=O)ccc1NC1CC[NH+](CCOc2ccc(F)cc2)CC1 ZINC000771167741 1079205296 /nfs/dbraw/zinc/20/52/96/1079205296.db2.gz JQERGBPAMWYBGJ-UHFFFAOYSA-N 1 0 418.494 2.300 20 30 HEEDRO CCOC(=O)c1cc(C#N)c(C)nc1N1CC[NH+]([C@@H](C)CC(=O)N(CC)CC)CC1 ZINC001169477461 1079303676 /nfs/dbraw/zinc/30/36/76/1079303676.db2.gz BMEXDZRDDXGVCC-INIZCTEOSA-N 1 0 415.538 2.207 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H](C)NC(=O)c2ccc(Br)s2)CC1 ZINC000740737900 1076222459 /nfs/dbraw/zinc/22/24/59/1076222459.db2.gz ZBMJKZGWGSDEFS-GFCCVEGCSA-N 1 0 412.353 2.233 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)CC1 ZINC000740748624 1076233909 /nfs/dbraw/zinc/23/39/09/1076233909.db2.gz RNVJLWAQAFORTC-HNNXBMFYSA-N 1 0 403.910 2.305 20 30 HEEDRO CC[C@H](C#N)Oc1cc(CNC(=O)N2CCC([N@H+](C)CCCO)CC2)ccc1OC ZINC000741088192 1076350552 /nfs/dbraw/zinc/35/05/52/1076350552.db2.gz NOPCMZOFRRXFQX-LJQANCHMSA-N 1 0 418.538 2.364 20 30 HEEDRO COCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cc(C)ccc1C ZINC000741458643 1076535558 /nfs/dbraw/zinc/53/55/58/1076535558.db2.gz WWJABTOVFSYXLC-SFHVURJKSA-N 1 0 420.579 2.339 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc2c(c1)CCC2 ZINC000741450523 1076537382 /nfs/dbraw/zinc/53/73/82/1076537382.db2.gz XCFXXVGCWGMQMG-IBGZPJMESA-N 1 0 412.559 2.198 20 30 HEEDRO CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cccc(NC(C)=O)c1 ZINC000741450581 1076537786 /nfs/dbraw/zinc/53/77/86/1076537786.db2.gz XSAZBCONOXGFLX-KRWDZBQOSA-N 1 0 419.551 2.054 20 30 HEEDRO C#CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1c(C)cccc1C ZINC000741454169 1076538056 /nfs/dbraw/zinc/53/80/56/1076538056.db2.gz ZTETWVCJDLVLBN-QGZVFWFLSA-N 1 0 400.548 2.326 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1CC ZINC000741453272 1076538115 /nfs/dbraw/zinc/53/81/15/1076538115.db2.gz CTMBQZSBRWSQRN-SFHVURJKSA-N 1 0 400.548 2.272 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1c(C)cccc1C ZINC000741454166 1076538158 /nfs/dbraw/zinc/53/81/58/1076538158.db2.gz ZTETWVCJDLVLBN-KRWDZBQOSA-N 1 0 400.548 2.326 20 30 HEEDRO C=CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(OC)cc1 ZINC000741453617 1076538391 /nfs/dbraw/zinc/53/83/91/1076538391.db2.gz FZCWTOWEIZMUKV-QGZVFWFLSA-N 1 0 404.536 2.271 20 30 HEEDRO C=CCn1c(=S)n(CN2CC[C@@H](C[NH+]3CCOCC3)C2)nc1-c1ccncc1 ZINC000742166343 1076761777 /nfs/dbraw/zinc/76/17/77/1076761777.db2.gz OSIVJQNRNPBQIO-KRWDZBQOSA-N 1 0 400.552 2.274 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2sccc2S(=O)(=O)N2CCCCC2)CC1 ZINC000742180487 1076796452 /nfs/dbraw/zinc/79/64/52/1076796452.db2.gz XVLQXZSKRMULRE-UHFFFAOYSA-N 1 0 409.577 2.140 20 30 HEEDRO CC[NH+](CC)CCN(CC(C)C)C(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742560306 1076851952 /nfs/dbraw/zinc/85/19/52/1076851952.db2.gz BVECRSZMJWQKIL-QGZVFWFLSA-N 1 0 422.595 2.330 20 30 HEEDRO C[C@H](CC(=O)NCC(C)(C)[N@@H+]1CCC[C@@H](C)C1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742572640 1076852661 /nfs/dbraw/zinc/85/26/61/1076852661.db2.gz FHSQXIFRACOZIL-HZPDHXFCSA-N 1 0 420.579 2.130 20 30 HEEDRO C=CCNC(=O)NC(=O)[C@H](C)[NH+]1CCC([C@@H]2CCCN2C(=O)OC(C)(C)C)CC1 ZINC000742614333 1076856504 /nfs/dbraw/zinc/85/65/04/1076856504.db2.gz GEOVPDJCGWDTHQ-RDJZCZTQSA-N 1 0 408.543 2.498 20 30 HEEDRO C=CCNC(=O)NC(=O)[C@@H](C)[NH+]1CCC([C@H]2CCCN2C(=O)OC(C)(C)C)CC1 ZINC000742614329 1076856525 /nfs/dbraw/zinc/85/65/25/1076856525.db2.gz GEOVPDJCGWDTHQ-NVXWUHKLSA-N 1 0 408.543 2.498 20 30 HEEDRO C[C@@H]1C[C@@H](NC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)CC[N@@H+]1C ZINC000743108960 1076957796 /nfs/dbraw/zinc/95/77/96/1076957796.db2.gz GBZHTPOIXZUNOW-YJRIJEEWSA-N 1 0 407.540 2.104 20 30 HEEDRO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccc(OC(F)(F)F)cc2)NC1=O ZINC000743276961 1077015407 /nfs/dbraw/zinc/01/54/07/1077015407.db2.gz FWDZAJJXWALWHD-ZDUSSCGKSA-N 1 0 418.441 2.262 20 30 HEEDRO C[N@H+](Cc1ccccc1)[C@@H]1CCN(CN2CC(=O)N(Cc3ccccc3C#N)C2=O)C1 ZINC000743376252 1077044455 /nfs/dbraw/zinc/04/44/55/1077044455.db2.gz KPBDYGJNGFFCBY-JOCHJYFZSA-N 1 0 417.513 2.486 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 ZINC000743490480 1077060449 /nfs/dbraw/zinc/06/04/49/1077060449.db2.gz QEALAKOFEBWJHY-UHFFFAOYSA-N 1 0 417.575 2.469 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)NC[C@@H](c1cccc(F)c1)[NH+](C)C ZINC000743877222 1077159991 /nfs/dbraw/zinc/15/99/91/1077159991.db2.gz LXUOMAWNIHLYDA-SFHVURJKSA-N 1 0 401.413 2.334 20 30 HEEDRO N#Cc1ccc(NC(=O)C(=O)NC2CC[NH+](C[C@@H]3CCCO3)CC2)cc1C(F)(F)F ZINC000743945142 1077239643 /nfs/dbraw/zinc/23/96/43/1077239643.db2.gz ABXJCFFQLASABZ-INIZCTEOSA-N 1 0 424.423 2.275 20 30 HEEDRO C#CCCCNC(=O)C(=O)Nc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000743972661 1077275487 /nfs/dbraw/zinc/27/54/87/1077275487.db2.gz JWAUBNYPIZQVBQ-UHFFFAOYSA-N 1 0 418.541 2.473 20 30 HEEDRO Cc1ccccc1CN(C)C(=O)CO[NH+]=C(N)c1ccc(N2CCC(O)CC2)cc1 ZINC000744445627 1077397871 /nfs/dbraw/zinc/39/78/71/1077397871.db2.gz BFDRNWIQYLETHW-UHFFFAOYSA-N 1 0 410.518 2.252 20 30 HEEDRO O=S(=O)(c1ccccc1N=NC1CC[N@H+](Cc2ccccc2)C1)N1CCOCC1 ZINC000745200410 1077773090 /nfs/dbraw/zinc/77/30/90/1077773090.db2.gz CAYNIJYMBASIAN-UHFFFAOYSA-N 1 0 414.531 2.381 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)CC1 ZINC000745371722 1077813341 /nfs/dbraw/zinc/81/33/41/1077813341.db2.gz RLEBEGAYUFDZNS-QGZVFWFLSA-N 1 0 403.548 2.391 20 30 HEEDRO COCC[N@H+](C)CCCC1CCN(Cc2nc3ccccc3c(=O)n2CC#N)CC1 ZINC000766979404 1079575411 /nfs/dbraw/zinc/57/54/11/1079575411.db2.gz XYWZRIAHHNJGNB-UHFFFAOYSA-N 1 0 411.550 2.490 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)CC1 ZINC000772112851 1079714090 /nfs/dbraw/zinc/71/40/90/1079714090.db2.gz BAPRXUJAWBEQEM-UHFFFAOYSA-N 1 0 415.446 2.151 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCc2nc(-c3cc(OC)c(OC)c(OC)c3)no2)CC1 ZINC000772112863 1079714122 /nfs/dbraw/zinc/71/41/22/1079714122.db2.gz BIUBNZNHNJQSCF-UHFFFAOYSA-N 1 0 415.446 2.151 20 30 HEEDRO C#CCCCCNC(=O)C(=O)Nc1cc(C)nn1[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000772483854 1079899944 /nfs/dbraw/zinc/89/99/44/1079899944.db2.gz LXILKDZKPLARNX-HXUWFJFHSA-N 1 0 407.518 2.497 20 30 HEEDRO COc1ccc(CNC(=O)C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1C#N ZINC000785579084 1080084383 /nfs/dbraw/zinc/08/43/83/1080084383.db2.gz FRCBGRQBLFMKTA-UHFFFAOYSA-N 1 0 406.486 2.095 20 30 HEEDRO C=CC[NH+]1CCC(NC(=O)C(=O)NCC2(NC(=O)OC(C)(C)C)CCCCC2)CC1 ZINC000786394932 1080584972 /nfs/dbraw/zinc/58/49/72/1080584972.db2.gz ZEZCTSWNNUQWBL-UHFFFAOYSA-N 1 0 422.570 2.097 20 30 HEEDRO COc1ccc(CNC(=O)C(=O)NC[C@H](C(C)C)[NH+]2CCCCCC2)cc1C#N ZINC000786630401 1080724596 /nfs/dbraw/zinc/72/45/96/1080724596.db2.gz XHFUHGJSDCJEGD-LJQANCHMSA-N 1 0 400.523 2.200 20 30 HEEDRO N#C[C@H]1CN(C(=O)NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)CCN1C1CC1 ZINC000769034116 1080891194 /nfs/dbraw/zinc/89/11/94/1080891194.db2.gz LCDJZXFEQLIXEJ-QHCPKHFHSA-N 1 0 422.577 2.100 20 30 HEEDRO Cc1ccccc1C[NH+]1CCC(NC(=O)C(=O)NCc2cc(C#N)ccc2F)CC1 ZINC000787143202 1081027183 /nfs/dbraw/zinc/02/71/83/1081027183.db2.gz IKIPBWXZUZTGGG-UHFFFAOYSA-N 1 0 408.477 2.403 20 30 HEEDRO CCOC(=O)C1CCN(C(=O)C[N@H+](C)Cc2ccc(N(C)CCC#N)cc2)CC1 ZINC000769305064 1081037211 /nfs/dbraw/zinc/03/72/11/1081037211.db2.gz HIEUKTNTFUFWKJ-UHFFFAOYSA-N 1 0 400.523 2.270 20 30 HEEDRO C[NH+](C)CCCN(CCC#N)C(=O)c1cc([C@H]2CCN(C(=O)OC(C)(C)C)C2)[nH]n1 ZINC000787198261 1081059024 /nfs/dbraw/zinc/05/90/24/1081059024.db2.gz VDFMIBJCJWDGID-INIZCTEOSA-N 1 0 418.542 2.442 20 30 HEEDRO COC(=O)[C@@H]1C[NH2+]CCN1C(F)(F)c1cc(-c2ccc(C#N)cc2)nnc1Cl ZINC001164630612 719138735 /nfs/dbraw/zinc/13/87/35/719138735.db2.gz JVXPXHLAXRKOGH-HNNXBMFYSA-N 1 0 407.808 2.165 20 30 HEEDRO Cn1nnc2c1CCN(c1nc3c(cc1C#N)CCCC3)[C@@H]2COCC[NH+]1CCCC1 ZINC001164713209 720196317 /nfs/dbraw/zinc/19/63/17/720196317.db2.gz AADWDFOUNSBZMF-OAQYLSRUSA-N 1 0 421.549 2.177 20 30 HEEDRO C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@@H]2CCN3c2ncnc3ccc(C#N)cc32)CC1 ZINC001164818548 720303001 /nfs/dbraw/zinc/30/30/01/720303001.db2.gz ACUKHUHPKUJZCG-SFTDATJTSA-N 1 0 404.518 2.413 20 30 HEEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@H]2CCN3c2nc(Cl)c(C#N)cc2C#N)CC1 ZINC001164833372 720317001 /nfs/dbraw/zinc/31/70/01/720317001.db2.gz WJZPPWBQARMDTD-QZTJIDSGSA-N 1 0 412.925 2.390 20 30 HEEDRO COC(=O)c1cc(C#N)cnc1N1CC[C@@H]2[C@@H](C[C@@H](Cn3cccn3)[N@@H+]2C(C)C)C1 ZINC001164841547 720633730 /nfs/dbraw/zinc/63/37/30/720633730.db2.gz SVSJZTMXFSOUNA-CMKODMSKSA-N 1 0 408.506 2.314 20 30 HEEDRO COc1nc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c(F)cc1C#N ZINC001164751050 720844229 /nfs/dbraw/zinc/84/42/29/720844229.db2.gz XZFPZRUEHFMKNE-ZIFCJYIRSA-N 1 0 411.485 2.072 20 30 HEEDRO COCC[N@@H+]1CCO[C@@H]2CN(C(F)(F)c3ccc(Cl)nc3C#N)CC[C@H]2C1 ZINC001164857154 720847595 /nfs/dbraw/zinc/84/75/95/720847595.db2.gz XURBXOLOXREXRP-XJKSGUPXSA-N 1 0 400.857 2.325 20 30 HEEDRO COCC[N@@H+]1CCO[C@@H]2CN(C(F)(F)c3nc(Cl)ccc3C#N)CC[C@@H]2C1 ZINC001164853024 720858157 /nfs/dbraw/zinc/85/81/57/720858157.db2.gz GEFKERHKNJUPLQ-HUUCEWRRSA-N 1 0 400.857 2.325 20 30 HEEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(c2nc(Cl)cc(Cl)c2C#N)CC3)CC1 ZINC001164794696 721522039 /nfs/dbraw/zinc/52/20/39/721522039.db2.gz GIYUNCWVAPMHLF-UHFFFAOYSA-N 1 0 406.321 2.224 20 30 HEEDRO C=C(C)CN(CC)C(=O)CN1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@@H]1C[C@H]1C1CCOCC1)C2 ZINC001109513438 1078534131 /nfs/dbraw/zinc/53/41/31/1078534131.db2.gz HXKNPBGRLCSTLX-TXVWBRJLSA-N 1 0 403.567 2.195 20 30 HEEDRO Cc1ccc(C[NH+]2CCSCC2)cc1NC(=O)CCNC(=O)C1N=CC=CC1=O ZINC000746191717 1078820811 /nfs/dbraw/zinc/82/08/11/1078820811.db2.gz XFIKENPWYFSTLE-QZQOTICOSA-N 1 0 414.531 2.399 20 30 HEEDRO C[NH+](C)CCCNC(=O)CC1S/C(=N/Cc2cccc(C(F)(F)F)c2)NC1=O ZINC000746390563 1078892359 /nfs/dbraw/zinc/89/23/59/1078892359.db2.gz KEEUEINXRIMYOM-CQSZACIVSA-N 1 0 416.469 2.251 20 30 HEEDRO CC[N@@H+]1C[C@H](C)N(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)C[C@H]1C ZINC000766369454 1078936732 /nfs/dbraw/zinc/93/67/32/1078936732.db2.gz OTONTKATVOQZJO-MKKJUKBOSA-N 1 0 421.567 2.446 20 30 HEEDRO C=CCn1c(-c2cnccn2)nn(CN2CC[N@H+](CCOC)[C@@H](CCC)C2)c1=S ZINC000766373225 1078940461 /nfs/dbraw/zinc/94/04/61/1078940461.db2.gz FMIFGLPSYFMIPZ-KRWDZBQOSA-N 1 0 417.583 2.447 20 30 HEEDRO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCCC[N@H+](C)Cc1ccccc1 ZINC000766400036 1078952909 /nfs/dbraw/zinc/95/29/09/1078952909.db2.gz LWWITXACVBBJHA-QGZVFWFLSA-N 1 0 415.515 2.290 20 30 HEEDRO COc1ccc(C=NNC(=S)NCCC[NH+](C)C)c(OCc2cccnc2)c1 ZINC000766450227 1079015784 /nfs/dbraw/zinc/01/57/84/1079015784.db2.gz GNPQXORRYMJXHV-UHFFFAOYSA-N 1 0 401.536 2.419 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1 ZINC000770801364 1079023436 /nfs/dbraw/zinc/02/34/36/1079023436.db2.gz IMCUUQXXSKVYIL-CQSZACIVSA-N 1 0 416.927 2.412 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)OCO2 ZINC000770809124 1079029382 /nfs/dbraw/zinc/02/93/82/1079029382.db2.gz ZFYFXBPJTBRPSK-AEFFLSMTSA-N 1 0 400.475 2.297 20 30 HEEDRO C#Cc1cccc(NC(=O)NC(=O)C[NH2+][C@@H](C)c2ccc(OCC(=O)OC)cc2)c1 ZINC001169072004 1079124076 /nfs/dbraw/zinc/12/40/76/1079124076.db2.gz FAUKSEBWPAXLGH-HNNXBMFYSA-N 1 0 409.442 2.219 20 30 HEEDRO C[C@@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[NH2+]C12CCC(C#N)(CC1)CC2 ZINC001169177239 1079191285 /nfs/dbraw/zinc/19/12/85/1079191285.db2.gz QSFJJMXKWGOVJC-XDGVHFHYSA-N 1 0 412.538 2.199 20 30 HEEDRO N#CC1(c2cccnc2NC[C@@H]2CNC(=O)CO2)CC[NH+](Cc2ccccc2)CC1 ZINC001169270828 1079224044 /nfs/dbraw/zinc/22/40/44/1079224044.db2.gz JQUDIBLFRRAUBW-IBGZPJMESA-N 1 0 405.502 2.066 20 30 HEEDRO [NH3+]CCc1cn(-c2ccccc2COC(=O)ON2C(=O)CCC2=O)c2cccnc12 ZINC001169710870 1079381925 /nfs/dbraw/zinc/38/19/25/1079381925.db2.gz RPGMUVMJMFSCCE-UHFFFAOYSA-N 1 0 408.414 2.244 20 30 HEEDRO COC(=O)C1(NC(=O)CO[NH+]=C(N)c2ccc(N3CCCCC3)cc2)CCCCC1 ZINC000771659841 1079430691 /nfs/dbraw/zinc/43/06/91/1079430691.db2.gz KDAHEQDHGXLOBC-UHFFFAOYSA-N 1 0 416.522 2.306 20 30 HEEDRO C=CC[N@@H+](C)CCN(CC)CC(=O)N1CCC(NC(=O)c2ccccc2C)CC1 ZINC001169844041 1079443583 /nfs/dbraw/zinc/44/35/83/1079443583.db2.gz JXUWAYJRCDWFSC-UHFFFAOYSA-N 1 0 400.567 2.156 20 30 HEEDRO C=CCNS(=O)(=O)c1cc(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)ccc1F ZINC000737960040 1075941282 /nfs/dbraw/zinc/94/12/82/1075941282.db2.gz WQCCGVJQEVXXLU-UHFFFAOYSA-N 1 0 409.527 2.381 20 30 HEEDRO CCOC(=O)c1cc(C#N)c(C)nc1N1CC[NH+]([C@@H]2CCCC3(C2)OCCO3)CC1 ZINC001169954544 1079492270 /nfs/dbraw/zinc/49/22/70/1079492270.db2.gz BZVZJJICVSENJE-GOSISDBHSA-N 1 0 414.506 2.246 20 30 HEEDRO N#Cc1c2[nH]c3ccccc3n2c(=O)cc1CN1CCC[N@H+](C[C@H]2CCCO2)CC1 ZINC000738316332 1075988537 /nfs/dbraw/zinc/98/85/37/1075988537.db2.gz CSRFGHHDVMEBJB-MOPGFXCFSA-N 1 0 405.502 2.410 20 30 HEEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)Nc2ccc(N3CCOC[C@H]3C)cc2)CC1 ZINC000739087430 1076042510 /nfs/dbraw/zinc/04/25/10/1076042510.db2.gz NZCMJNPYQKBTKZ-QGZVFWFLSA-N 1 0 400.523 2.007 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2sc3nc(COC)nc(OC)c3c2C)CC1 ZINC000740735703 1076221185 /nfs/dbraw/zinc/22/11/85/1076221185.db2.gz NDOPVOLAHASTKN-UHFFFAOYSA-N 1 0 402.520 2.372 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1 ZINC000740737075 1076222060 /nfs/dbraw/zinc/22/20/60/1076222060.db2.gz AQTHCDOEIFQQNY-QFIPXVFZSA-N 1 0 404.514 2.027 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H](CCSC)NC(=O)c2ccccc2OC)CC1 ZINC000740748463 1076233086 /nfs/dbraw/zinc/23/30/86/1076233086.db2.gz JVODWUDYKFDPHT-LJQANCHMSA-N 1 0 417.575 2.151 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)CC1 ZINC000740748625 1076233760 /nfs/dbraw/zinc/23/37/60/1076233760.db2.gz RNVJLWAQAFORTC-OAHLLOKOSA-N 1 0 403.910 2.305 20 30 HEEDRO CC[NH+]1CCN(c2ccc(C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)cc2)CC1 ZINC000741342551 1076486363 /nfs/dbraw/zinc/48/63/63/1076486363.db2.gz QTWQKCPZBKKHMD-VGOFRKELSA-N 1 0 400.523 2.428 20 30 HEEDRO C#CCCCN1C(=O)[C@@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccccc1F ZINC000742215067 1076800476 /nfs/dbraw/zinc/80/04/76/1076800476.db2.gz RAYPPLZIKICCIV-QGZVFWFLSA-N 1 0 404.511 2.239 20 30 HEEDRO CN(C)c1ccc(C(N)=[NH+]OCC(=O)N2CCO[C@H](c3ccc(F)cc3)C2)cc1 ZINC000742354697 1076829526 /nfs/dbraw/zinc/82/95/26/1076829526.db2.gz ROIOAMRWAFROFJ-IBGZPJMESA-N 1 0 400.454 2.129 20 30 HEEDRO CN(C)c1ccc(C(N)=[NH+]OCC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000742354698 1076829562 /nfs/dbraw/zinc/82/95/62/1076829562.db2.gz ROIOAMRWAFROFJ-LJQANCHMSA-N 1 0 400.454 2.129 20 30 HEEDRO CCCC[N@@H+]1CCCC[C@@H]1CNC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742604766 1076855614 /nfs/dbraw/zinc/85/56/14/1076855614.db2.gz MCWRNITVYNCITP-DLBZAZTESA-N 1 0 420.579 2.275 20 30 HEEDRO CC[N@H+](C)C[C@@H]1CCN(C(=O)CCCCC/N=C2/NS(=O)(=O)c3ccccc32)C1 ZINC000742915699 1076896945 /nfs/dbraw/zinc/89/69/45/1076896945.db2.gz PLAFAOXGUKBPLD-KRWDZBQOSA-N 1 0 420.579 2.086 20 30 HEEDRO CN(C[C@@H]1CCC[N@H+](C)C1)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1 ZINC000743113692 1076961127 /nfs/dbraw/zinc/96/11/27/1076961127.db2.gz HSIFFUQWQXDNOY-BWORXHKJSA-N 1 0 421.567 2.305 20 30 HEEDRO C[C@@H]1C[C@H](N(C)C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)CC[N@@H+]1C ZINC000743115650 1076962672 /nfs/dbraw/zinc/96/26/72/1076962672.db2.gz YBCGNQDYJQIZFB-AEBCARIESA-N 1 0 421.567 2.446 20 30 HEEDRO C[NH+](C)CCCNC(=O)CC1SC(=Nc2cccc(C(F)(F)F)c2)NC1=O ZINC000743277838 1077015696 /nfs/dbraw/zinc/01/56/96/1077015696.db2.gz WCBJWHPDRRYXTL-ZDUSSCGKSA-N 1 0 402.442 2.383 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2nnn(-c3ccc(OC(F)F)cc3)c2C)CC1 ZINC000743489023 1077059832 /nfs/dbraw/zinc/05/98/32/1077059832.db2.gz BZOQWRJRFVMWMS-UHFFFAOYSA-N 1 0 403.433 2.395 20 30 HEEDRO COCC[N@@H+]1CC[C@H](NC(=O)C(=O)Nc2ccc([C@@H](C#N)c3ccccc3)cc2)C1 ZINC000743919985 1077243586 /nfs/dbraw/zinc/24/35/86/1077243586.db2.gz QPDWIAGQTPJIME-SFTDATJTSA-N 1 0 406.486 2.117 20 30 HEEDRO C[NH+](C)CCCC1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000767125200 1079692454 /nfs/dbraw/zinc/69/24/54/1079692454.db2.gz BZABRZPVRPKPPQ-UHFFFAOYSA-N 1 0 420.579 2.086 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)O[C@H](C)C(=O)Nc2sc(C)cc2C(=O)OCC)CC1 ZINC000772115966 1079716272 /nfs/dbraw/zinc/71/62/72/1079716272.db2.gz KWAJOGIFUOVIFM-CQSZACIVSA-N 1 0 406.504 2.449 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCc2nc(C(C)(C)NC(=O)OC(C)(C)C)no2)CC1 ZINC000772116859 1079716320 /nfs/dbraw/zinc/71/63/20/1079716320.db2.gz ZYHHGOGQJDMIBD-UHFFFAOYSA-N 1 0 406.483 2.218 20 30 HEEDRO CC[N@@H+]1CCC[C@@H](CNC(=O)CCCCC/N=C2/NS(=O)(=O)c3ccccc32)C1 ZINC000746525621 1079724654 /nfs/dbraw/zinc/72/46/54/1079724654.db2.gz UVDGGRXBPFMKCH-KRWDZBQOSA-N 1 0 420.579 2.134 20 30 HEEDRO Cc1ccc(N(CCC#N)C(=O)[C@H](C)N2CCC([N@@H+]3CCC[C@H]3C(N)=O)CC2)cc1 ZINC000767460492 1079885090 /nfs/dbraw/zinc/88/50/90/1079885090.db2.gz FVFKAEXEHGKUMM-RXVVDRJESA-N 1 0 411.550 2.044 20 30 HEEDRO COc1ccc(C[NH2+]CCNC(=O)C2N=CC=CC2=O)c(OCc2cccnc2)c1 ZINC000767692734 1080026681 /nfs/dbraw/zinc/02/66/81/1080026681.db2.gz YYWWPQAMHVJMNW-DQRAZIAOSA-N 1 0 408.458 2.285 20 30 HEEDRO CS(=O)(=O)Nc1ccc(N2CC[NH+](CCOc3ccccc3C#N)CC2)cc1 ZINC000767747361 1080064524 /nfs/dbraw/zinc/06/45/24/1080064524.db2.gz VBEPHOLBSZIKRT-UHFFFAOYSA-N 1 0 400.504 2.131 20 30 HEEDRO C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)[C@H](c2ccccc2C)[NH+](C)C)c1 ZINC000785634959 1080147582 /nfs/dbraw/zinc/14/75/82/1080147582.db2.gz KNGOIQSDHXTRQX-DYESRHJHSA-N 1 0 413.543 2.328 20 30 HEEDRO CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1ccc(C[NH+]2CCC(CO)CC2)cc1 ZINC000785715619 1080224891 /nfs/dbraw/zinc/22/48/91/1080224891.db2.gz VZHIJAJDTYNIFB-GAJHUEQPSA-N 1 0 415.534 2.491 20 30 HEEDRO CN(CCC#N)c1ccc(C[NH+]2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1 ZINC000768215626 1080419024 /nfs/dbraw/zinc/41/90/24/1080419024.db2.gz VQASIUFQZWVJLO-UHFFFAOYSA-N 1 0 422.558 2.424 20 30 HEEDRO C[NH+](C)CCc1ccc(CNC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)cc1 ZINC000786248428 1080487773 /nfs/dbraw/zinc/48/77/73/1080487773.db2.gz VJRKTWZJBWEFOO-RTBURBONSA-N 1 0 415.538 2.349 20 30 HEEDRO C[NH+]1CCC(n2ccc(NC(=O)N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C#N)n2)CC1 ZINC000786700676 1080761992 /nfs/dbraw/zinc/76/19/92/1080761992.db2.gz VCKQUNFCIZQRBQ-HOCLYGCPSA-N 1 0 417.514 2.030 20 30 HEEDRO N#Cc1ccc(-c2cc(C(F)(F)N3C[C@@H]4C[NH2+]C[C@]4(CO)C3)c(Cl)nn2)cc1 ZINC001164408286 718854803 /nfs/dbraw/zinc/85/48/03/718854803.db2.gz RWTZBWIZPWDHRV-KBXCAEBGSA-N 1 0 405.836 2.232 20 30 HEEDRO N#Cc1ccc(-c2cc(C(F)(F)N3CCNC(=O)C34C[NH2+]C4)cnc2Cl)cc1 ZINC001164413207 718879365 /nfs/dbraw/zinc/87/93/65/718879365.db2.gz DHHCLHSCKQFQLA-UHFFFAOYSA-N 1 0 403.820 2.097 20 30 HEEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1-n1nc(CN(C)C(C)C)c2c1C[NH2+]CC2 ZINC001164682880 719613938 /nfs/dbraw/zinc/61/39/38/719613938.db2.gz GGIATCJOCXFRFS-UHFFFAOYSA-N 1 0 416.913 2.455 20 30 HEEDRO C[NH+](C)CCNC(=O)C[C@H]1CC2(CCN(c3cncc(C#N)n3)CC2)c2ccccc21 ZINC001164680299 719661205 /nfs/dbraw/zinc/66/12/05/719661205.db2.gz FDWZJDMGJBCZBH-SFHVURJKSA-N 1 0 418.545 2.442 20 30 HEEDRO COC[C@@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1ncc(C#N)c(OC)n1)CC2 ZINC001164712922 720106378 /nfs/dbraw/zinc/10/63/78/720106378.db2.gz YOZFQPCUTZYKMY-IBGZPJMESA-N 1 0 408.506 2.259 20 30 HEEDRO Cc1nc(Cl)nc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c1C#N ZINC001164746240 720830013 /nfs/dbraw/zinc/83/00/13/720830013.db2.gz YQLFMZXGWQVYOA-LZLYRXPVSA-N 1 0 412.929 2.281 20 30 HEEDRO N#Cc1c[nH]c2nc(N3CC[C@@H]4[C@@H](C[C@@H](Cn5cncn5)[N@@H+]4CC4CC4)C3)ccc12 ZINC001164745768 720833627 /nfs/dbraw/zinc/83/36/27/720833627.db2.gz NGZFQTFHBOYOFN-XKGZKEIXSA-N 1 0 402.506 2.405 20 30 HEEDRO N#Cc1c[nH]c2nc(N3CC[C@@H]4[C@@H](C[C@H](Cn5cncn5)[N@@H+]4CC4CC4)C3)ccc12 ZINC001164745766 720833748 /nfs/dbraw/zinc/83/37/48/720833748.db2.gz NGZFQTFHBOYOFN-ILZDJORESA-N 1 0 402.506 2.405 20 30 HEEDRO COCC[N@@H+]1CCO[C@@H]2CN(C(F)(F)c3cc(C#N)cc(Cl)n3)CC[C@@H]2C1 ZINC001164854820 720858073 /nfs/dbraw/zinc/85/80/73/720858073.db2.gz KXENGLUTYWSMCY-HUUCEWRRSA-N 1 0 400.857 2.325 20 30 HEEDRO COCC[N@@H+]1CCO[C@H]2CN(C(F)(F)c3nc(Cl)ccc3C#N)CC[C@H]2C1 ZINC001164853023 720858207 /nfs/dbraw/zinc/85/82/07/720858207.db2.gz GEFKERHKNJUPLQ-GJZGRUSLSA-N 1 0 400.857 2.325 20 30 HEEDRO N#Cc1cncc(N2CC[C@]3(C2)C[N@H+](CC2CC2)C[C@H]3COCc2cccnc2)n1 ZINC001164747302 720877680 /nfs/dbraw/zinc/87/76/80/720877680.db2.gz BBWFOUZLIPNTRB-NZQKXSOJSA-N 1 0 404.518 2.498 20 30 HEEDRO Cc1c(Cl)c(Cl)nc(N2CCc3onc(C(=O)NCC[NH+](C)C)c3C2)c1C#N ZINC001164752131 720948708 /nfs/dbraw/zinc/94/87/08/720948708.db2.gz VFBJYWOXBXKJSW-UHFFFAOYSA-N 1 0 423.304 2.411 20 30 HEEDRO CCOC(=O)c1cc(C)nc(N2CC[N@@H+]3C[C@H](OCc4cccnc4)C[C@@H]3C2)c1C#N ZINC001164866561 721068151 /nfs/dbraw/zinc/06/81/51/721068151.db2.gz FLRWVQXPBVHCKO-RTBURBONSA-N 1 0 421.501 2.313 20 30 HEEDRO CCOC(=O)c1cc(C)nc(N2C[C@H]3CC[N@H+](Cc4cnn(C)c4)C[C@@H]3C2)c1C#N ZINC001164764283 721100786 /nfs/dbraw/zinc/10/07/86/721100786.db2.gz HDQHSFLOKAKMAJ-QZTJIDSGSA-N 1 0 408.506 2.130 20 30 HEEDRO C=CCOc1cc(C)nc(N2CC[C@]3(C2)CCC[C@@H](C[NH+]2CCN(C)CC2)O3)n1 ZINC001164890977 721413466 /nfs/dbraw/zinc/41/34/66/721413466.db2.gz UVALXSICKHPLMG-UGKGYDQZSA-N 1 0 401.555 2.115 20 30 HEEDRO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](CCc2ccccn2)CC1 ZINC001165055164 722017923 /nfs/dbraw/zinc/01/79/23/722017923.db2.gz KQOMBNOTQBJCGQ-GOSISDBHSA-N 1 0 416.485 2.170 20 30 HEEDRO N#Cc1c2[nH]c3ccccc3n2c(=O)cc1C[NH2+][C@@H]1CCCC[C@@H]1N1CCOCC1 ZINC000769801645 1078569902 /nfs/dbraw/zinc/56/99/02/1078569902.db2.gz PXPIXILVSCXULQ-GGPKGHCWSA-N 1 0 405.502 2.457 20 30 HEEDRO CC[NH+](CC)CCCNC(=O)C1CCN(C(=O)NCc2cc(C#N)ccc2F)CC1 ZINC000745893616 1078679892 /nfs/dbraw/zinc/67/98/92/1078679892.db2.gz ZBYQPVKEAFQHAD-UHFFFAOYSA-N 1 0 417.529 2.467 20 30 HEEDRO C=CCn1c(CC[NH+]2CCCCC2)nn(CN2CCC(CC(=O)NC)CC2)c1=S ZINC000746384696 1078888420 /nfs/dbraw/zinc/88/84/20/1078888420.db2.gz FWRNUWXVHVITON-UHFFFAOYSA-N 1 0 420.627 2.434 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)s1 ZINC000770791648 1079018958 /nfs/dbraw/zinc/01/89/58/1079018958.db2.gz LVALGWYGSSYYRQ-RDJZCZTQSA-N 1 0 412.577 2.487 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O ZINC000770793117 1079019384 /nfs/dbraw/zinc/01/93/84/1079019384.db2.gz RNAVLSWYABUNGZ-AEFFLSMTSA-N 1 0 412.486 2.352 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O ZINC000770804114 1079026160 /nfs/dbraw/zinc/02/61/60/1079026160.db2.gz ASMAALLBPXQNSY-JLHGSKIFSA-N 1 0 405.539 2.400 20 30 HEEDRO Cc1cnc(C[NH3+])n1-c1nc(Cl)ccc1/C=N/NS(=O)(=O)c1ccc(C)cc1 ZINC001169028689 1079102364 /nfs/dbraw/zinc/10/23/64/1079102364.db2.gz SQMBOELDRTZMTR-SSDVNMTOSA-N 1 0 418.910 2.309 20 30 HEEDRO CC(C)(C)OC(=O)NCC[N@H+](CCO)CCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC001169078040 1079132173 /nfs/dbraw/zinc/13/21/73/1079132173.db2.gz FJOCAQLYENVMHI-UHFFFAOYSA-N 1 0 422.551 2.256 20 30 HEEDRO COC(=O)[C@@H]1C[C@@H](Nc2ncccc2C2(C#N)CC[NH+](Cc3ccccc3)CC2)CN1 ZINC001169129067 1079148714 /nfs/dbraw/zinc/14/87/14/1079148714.db2.gz JNZQQTBKDNXRIE-CTNGQTDRSA-N 1 0 419.529 2.454 20 30 HEEDRO C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[NH2+][C@@H]1CCc2c1cccc2C#N ZINC001169181741 1079193955 /nfs/dbraw/zinc/19/39/55/1079193955.db2.gz UAXQEWSDVCLHTF-DNVCBOLYSA-N 1 0 420.517 2.141 20 30 HEEDRO CCOC(=O)Nc1ccc(NC(=O)N[C@H](C)CC[NH+]2CCN(C)CC2)cc1C#N ZINC000771180054 1079211778 /nfs/dbraw/zinc/21/17/78/1079211778.db2.gz HMCVVZVWFWVTNZ-OAHLLOKOSA-N 1 0 402.499 2.274 20 30 HEEDRO CC[N@H+](CCC1CCN(C(=O)NCCNC(=O)C2N=CC=CC2=O)CC1)CC1CC1 ZINC000771432351 1079340705 /nfs/dbraw/zinc/34/07/05/1079340705.db2.gz MBWSPMZPRCUQPR-QZQOTICOSA-N 1 0 417.554 2.056 20 30 HEEDRO C[NH+]1CCN(c2ccc(C=NNc3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)cc2)CC1 ZINC000771559660 1079385486 /nfs/dbraw/zinc/38/54/86/1079385486.db2.gz KIPOGGJXIXLEFX-UHFFFAOYSA-N 1 0 408.510 2.485 20 30 HEEDRO C=CCN1CCN(C(C)C)C(=O)[C@@]12CC[N@@H+]([C@H]1CCCN(C(=O)c3ccccc3)C1)C2 ZINC001169761604 1079399267 /nfs/dbraw/zinc/39/92/67/1079399267.db2.gz DJLSVFORHNBCHI-DHLKQENFSA-N 1 0 424.589 2.474 20 30 HEEDRO CS(=O)(=O)C1CCC([N@@H+]2CC[C@@]3(CC(=O)N(c4cccc(C#N)c4)C3)C2)CC1 ZINC001169884355 1079457859 /nfs/dbraw/zinc/45/78/59/1079457859.db2.gz CAJBVTAFOJNAOO-CNBHCMJISA-N 1 0 401.532 2.343 20 30 HEEDRO CN(CC[NH+]1CCN(c2ccccc2)CC1)Cc1nc2ccccc2c(=O)n1CC#N ZINC000738339193 1075984517 /nfs/dbraw/zinc/98/45/17/1075984517.db2.gz HFOXXAZPDDWARJ-UHFFFAOYSA-N 1 0 416.529 2.174 20 30 HEEDRO COc1cc(C#N)ccc1C[N@@H+]1CCC[C@H](C(=O)NCCNC(=O)OC(C)(C)C)C1 ZINC000766896840 1079500671 /nfs/dbraw/zinc/50/06/71/1079500671.db2.gz XKMQGLPHMHKICR-SFHVURJKSA-N 1 0 416.522 2.420 20 30 HEEDRO COC(=O)C1=NOC2(C1)CCN([C@@H](C)C(=O)Nc1sc3c(c1C#N)CCC3)CC2 ZINC000771778926 1079500920 /nfs/dbraw/zinc/50/09/20/1079500920.db2.gz RSPVOGWFZNCXMY-LBPRGKRZSA-N 1 0 416.503 2.219 20 30 HEEDRO COC(=O)[C@@H](NCc1cccc(C[N@@H+]2CCC[C@@H](C(N)=O)C2)c1)c1ccc(C#N)cc1 ZINC000739994651 1076091067 /nfs/dbraw/zinc/09/10/67/1076091067.db2.gz MBUQAFOPVMTPBY-YADHBBJMSA-N 1 0 420.513 2.259 20 30 HEEDRO C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3ccn(CC[NH+](C)C)c3c2)cc1 ZINC000740727321 1076217492 /nfs/dbraw/zinc/21/74/92/1076217492.db2.gz NCMLTGPGNXMNFQ-UHFFFAOYSA-N 1 0 424.526 2.367 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)CC1 ZINC000740735444 1076219886 /nfs/dbraw/zinc/21/98/86/1076219886.db2.gz FVPPRWATFYLDRL-UHFFFAOYSA-N 1 0 417.575 2.325 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CSc2nnc(C)n2-c2ccc(OC)cc2)CC1 ZINC000740737465 1076221679 /nfs/dbraw/zinc/22/16/79/1076221679.db2.gz OCIWUVJWIVZHAP-UHFFFAOYSA-N 1 0 413.547 2.280 20 30 HEEDRO CC[C@@H](C#N)Oc1cc(CNC(=O)N2CCC([N@H+](C)CCCO)CC2)ccc1OC ZINC000741088191 1076350604 /nfs/dbraw/zinc/35/06/04/1076350604.db2.gz NOPCMZOFRRXFQX-IBGZPJMESA-N 1 0 418.538 2.364 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(CC)cc1 ZINC000741456668 1076535380 /nfs/dbraw/zinc/53/53/80/1076535380.db2.gz QXUHFPHHLHVUQL-SFHVURJKSA-N 1 0 400.548 2.272 20 30 HEEDRO CS(=O)(=O)[C@H]1CCCCC1=NNC(=S)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000741454279 1076538036 /nfs/dbraw/zinc/53/80/36/1076538036.db2.gz AGWPDWCPDIYHCG-IBGZPJMESA-N 1 0 422.620 2.458 20 30 HEEDRO C#CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1CC ZINC000741453270 1076538059 /nfs/dbraw/zinc/53/80/59/1076538059.db2.gz CTMBQZSBRWSQRN-GOSISDBHSA-N 1 0 400.548 2.272 20 30 HEEDRO C#CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(C)c(F)c1 ZINC000741454575 1076538664 /nfs/dbraw/zinc/53/86/64/1076538664.db2.gz KFTBSGMRASWCHM-QGZVFWFLSA-N 1 0 404.511 2.157 20 30 HEEDRO C#CCCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cccc(C#C)c1 ZINC000742214118 1076800203 /nfs/dbraw/zinc/80/02/03/1076800203.db2.gz VKSIBSLZSRLKFC-FQEVSTJZSA-N 1 0 424.570 2.471 20 30 HEEDRO C[NH+](C)CCN(Cc1cccc(Cl)c1)C(=O)CCNC(=O)C1N=CC=CC1=O ZINC000742247414 1076805763 /nfs/dbraw/zinc/80/57/63/1076805763.db2.gz CQIRMJQCTPQART-VXPUYCOJSA-N 1 0 404.898 2.147 20 30 HEEDRO C[C@@H](CC(=O)NC[C@]1([NH+](C)C)CCC[C@@H](C)C1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742571175 1076852365 /nfs/dbraw/zinc/85/23/65/1076852365.db2.gz YKLKLQIVCUZCPC-XFQAVAEZSA-N 1 0 420.579 2.130 20 30 HEEDRO CN(C[C@H]1CCC[N@H+](C)C1)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1 ZINC000743113693 1076960990 /nfs/dbraw/zinc/96/09/90/1076960990.db2.gz HSIFFUQWQXDNOY-QKDOTCOFSA-N 1 0 421.567 2.305 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)N[C@H]1CC[N@@H+](CCCOCC)C[C@H]1C ZINC000743915113 1077194464 /nfs/dbraw/zinc/19/44/64/1077194464.db2.gz ZTPDRAFYRGMMKQ-AEFFLSMTSA-N 1 0 419.497 2.029 20 30 HEEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)c(F)c2)CC1 ZINC000743946249 1077276308 /nfs/dbraw/zinc/27/63/08/1077276308.db2.gz IHZRZMSTTVYGPZ-IYBDPMFKSA-N 1 0 418.513 2.144 20 30 HEEDRO C#CCNC(=O)C1CC[NH+](CCC(=O)Nc2cc(OC)c(Cl)cc2OC)CC1 ZINC000744394574 1077374125 /nfs/dbraw/zinc/37/41/25/1077374125.db2.gz JXYPBMWRNFHXOJ-UHFFFAOYSA-N 1 0 407.898 2.147 20 30 HEEDRO C=CCn1c2nn(CN3CC[C@H]4CC[C@@H](C3)[N@@H+]4C)c(=S)n2c2ccccc2c1=O ZINC000744438664 1077394979 /nfs/dbraw/zinc/39/49/79/1077394979.db2.gz PANKRJLYEOHKAI-CVEARBPZSA-N 1 0 410.547 2.492 20 30 HEEDRO CN(Cc1cccs1)C(=O)CO[NH+]=C(N)c1ccc(N2CCC(O)CC2)cc1 ZINC000744445645 1077397943 /nfs/dbraw/zinc/39/79/43/1077397943.db2.gz CLWRNDSINOXTSB-UHFFFAOYSA-N 1 0 402.520 2.005 20 30 HEEDRO NC(=[NH+]OCC(=O)Nc1cc(F)ccc1F)c1ccc(N2CCC(O)CC2)cc1 ZINC000744446418 1077398140 /nfs/dbraw/zinc/39/81/40/1077398140.db2.gz YOZYLYLHJZYAHN-UHFFFAOYSA-N 1 0 404.417 2.202 20 30 HEEDRO C=CCN1CCC[C@H]1C[NH2+][C@@H]1C[C@@H](C(=O)N2CCSC2)N(C(=O)OC(C)(C)C)C1 ZINC001170032982 1079530026 /nfs/dbraw/zinc/53/00/26/1079530026.db2.gz VBSQIKAAFMBFAL-SQNIBIBYSA-N 1 0 424.611 2.137 20 30 HEEDRO CC(C)(C)OC(=O)N1C[C@H]([NH2+]Cc2cc(C#N)co2)C[C@H]1C(=O)N1CCSC1 ZINC001170034617 1079565673 /nfs/dbraw/zinc/56/56/73/1079565673.db2.gz KDPCBFWFGHPWKC-ZBFHGGJFSA-N 1 0 406.508 2.152 20 30 HEEDRO C[C@H](CC(=O)N1CCC(CCC[NH+](C)C)CC1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000767129823 1079694768 /nfs/dbraw/zinc/69/47/68/1079694768.db2.gz WWPCHBNCXXUHSW-MRXNPFEDSA-N 1 0 420.579 2.084 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)NCC1CCN(c2cc[nH+]cc2)CC1 ZINC000772363156 1079818854 /nfs/dbraw/zinc/81/88/54/1079818854.db2.gz CCCPPFXCJQZOMW-UHFFFAOYSA-N 1 0 410.449 2.204 20 30 HEEDRO CCOC(=O)CON=C(C(=O)Nc1cccc2c1C[N@H+](CC(C)C)C2)c1cc[nH]n1 ZINC000772436415 1079877664 /nfs/dbraw/zinc/87/76/64/1079877664.db2.gz LLBBZIYELJEFPT-UHFFFAOYSA-N 1 0 413.478 2.304 20 30 HEEDRO Cc1ccc(N(CCC#N)C(=O)[C@H](C)N2CCC([N@@H+]3CCC[C@@H]3C(N)=O)CC2)cc1 ZINC000767460481 1079885120 /nfs/dbraw/zinc/88/51/20/1079885120.db2.gz FVFKAEXEHGKUMM-GHTZIAJQSA-N 1 0 411.550 2.044 20 30 HEEDRO C[NH+](C)CC(C)(C)Cn1c(=O)c(=Cc2ccc(F)cc2Cl)sc1=C(C#N)C#N ZINC000767889621 1080205045 /nfs/dbraw/zinc/20/50/45/1080205045.db2.gz BHTPNAMOXKMVSG-UHFFFAOYSA-N 1 0 418.925 2.317 20 30 HEEDRO C[NH+]1CCC(n2ccc(NC(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C#N)n2)CC1 ZINC000786700291 1080761580 /nfs/dbraw/zinc/76/15/80/1080761580.db2.gz VCKQUNFCIZQRBQ-GOEBONIOSA-N 1 0 417.514 2.030 20 30 HEEDRO N#Cc1ccc(F)c(CNC(=O)C(=O)NC2CC[NH+](CCc3ccccc3)CC2)c1 ZINC000787142558 1081026020 /nfs/dbraw/zinc/02/60/20/1081026020.db2.gz ZSXLGLXEAZORRI-UHFFFAOYSA-N 1 0 408.477 2.137 20 30 HEEDRO N#Cc1ccc(-c2cc(C(F)(F)N3CCN4CC[NH2+]C[C@@H]4C3)c(Cl)nn2)cc1 ZINC001164399807 718844274 /nfs/dbraw/zinc/84/42/74/718844274.db2.gz GZVWZAJVGDHSPK-OAHLLOKOSA-N 1 0 404.852 2.307 20 30 HEEDRO CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCO[C@H]2C[NH2+]CC[C@@H]2C1 ZINC001164401199 718863218 /nfs/dbraw/zinc/86/32/18/718863218.db2.gz CVHBGTHDENMBFQ-RISCZKNCSA-N 1 0 414.840 2.143 20 30 HEEDRO COC(=O)[C@H]1C[NH2+]CCN1C(F)(F)c1cc(-c2cccc(C#N)c2)nnc1Cl ZINC001164633147 719138508 /nfs/dbraw/zinc/13/85/08/719138508.db2.gz RLWCQEZQKKFXQO-OAHLLOKOSA-N 1 0 407.808 2.165 20 30 HEEDRO CC(C)[N@@H+]1[C@H](Cn2cccn2)C[C@H]2CN(c3nc(C#N)c(C#N)nc3Cl)CC[C@@H]21 ZINC001164833555 720544674 /nfs/dbraw/zinc/54/46/74/720544674.db2.gz AAKBNPRYIYHGRZ-MPGHIAIKSA-N 1 0 410.913 2.448 20 30 HEEDRO CC(C)[N@H+]1[C@@H]2CCN(c3nc(C#N)c(C#N)nc3Cl)C[C@@H]2C[C@H]1Cn1cccn1 ZINC001164833556 720544961 /nfs/dbraw/zinc/54/49/61/720544961.db2.gz AAKBNPRYIYHGRZ-RLFYNMQTSA-N 1 0 410.913 2.448 20 30 HEEDRO COCC[N@@H+]1CCO[C@H]2CN(C(F)(F)c3cnc(Cl)c(C#N)c3)CC[C@H]2C1 ZINC001164857349 720856567 /nfs/dbraw/zinc/85/65/67/720856567.db2.gz QJRAKNICUYQPFU-BBRMVZONSA-N 1 0 400.857 2.325 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)[C@H](C)NC(=O)c1cc2c(C)nn(C)c2s1 ZINC000770791503 1079017786 /nfs/dbraw/zinc/01/77/86/1079017786.db2.gz JTEZTLPVCKTVKP-HIFRSBDPSA-N 1 0 404.536 2.338 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O ZINC000770793119 1079019359 /nfs/dbraw/zinc/01/93/59/1079019359.db2.gz RNAVLSWYABUNGZ-SJLPKXTDSA-N 1 0 412.486 2.352 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O ZINC000770804112 1079026077 /nfs/dbraw/zinc/02/60/77/1079026077.db2.gz ASMAALLBPXQNSY-HOIFWPIMSA-N 1 0 405.539 2.400 20 30 HEEDRO C#Cc1cccc(NC(=O)NC(=O)C[NH2+][C@H](C)c2ccc(OCC(=O)OC)cc2)c1 ZINC001169072006 1079124268 /nfs/dbraw/zinc/12/42/68/1079124268.db2.gz FAUKSEBWPAXLGH-OAHLLOKOSA-N 1 0 409.442 2.219 20 30 HEEDRO CCOC(=O)c1cc(C#N)c(C)nc1N1CC[NH+]([C@H](C)CC(=O)N(CC)CC)CC1 ZINC001169477462 1079303776 /nfs/dbraw/zinc/30/37/76/1079303776.db2.gz BMEXDZRDDXGVCC-MRXNPFEDSA-N 1 0 415.538 2.207 20 30 HEEDRO COc1cccc([C@]2(C)NC(=O)N(N=Cc3ccc(N4CC[NH+](C)CC4)cc3)C2=O)c1 ZINC000771551431 1079383012 /nfs/dbraw/zinc/38/30/12/1079383012.db2.gz XDOOUKBHQBALOQ-QHCPKHFHSA-N 1 0 421.501 2.248 20 30 HEEDRO COC(=O)n1ncc(C#N)c1Nc1cncc(C(=O)N2CCC([NH+]3CCCC3)CC2)c1 ZINC001169968404 1079486994 /nfs/dbraw/zinc/48/69/94/1079486994.db2.gz SFXJRPRRQUYNCX-UHFFFAOYSA-N 1 0 423.477 2.208 20 30 HEEDRO C=CCn1c(-c2ccncc2)nn(CN2CCN([C@H]3CCC[N@@H+](C)C3)CC2)c1=S ZINC000738206636 1075973469 /nfs/dbraw/zinc/97/34/69/1075973469.db2.gz AGYVVMUCXIHRDD-IBGZPJMESA-N 1 0 413.595 2.331 20 30 HEEDRO CCOCCCNC(=O)C1CC[NH+](Cn2c(C)nnc2-c2cccc(C#N)c2)CC1 ZINC000739839756 1076087542 /nfs/dbraw/zinc/08/75/42/1076087542.db2.gz ZSMYBPCENOCYQP-UHFFFAOYSA-N 1 0 410.522 2.338 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)CC1 ZINC000740735964 1076221272 /nfs/dbraw/zinc/22/12/72/1076221272.db2.gz XMTUWVDPKCUOEJ-UHFFFAOYSA-N 1 0 405.454 2.293 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)COc2ccc(I)cc2)CC1 ZINC000740737991 1076221991 /nfs/dbraw/zinc/22/19/91/1076221991.db2.gz PTYYENAEHBEQLM-UHFFFAOYSA-N 1 0 412.271 2.274 20 30 HEEDRO CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cc(OC)ccc1OC ZINC000741449978 1076533012 /nfs/dbraw/zinc/53/30/12/1076533012.db2.gz RNRYWHWGLRMJNF-KRWDZBQOSA-N 1 0 422.551 2.113 20 30 HEEDRO C=CCn1c(=S)n(CN2CC[C@H](C[NH+]3CCOCC3)C2)nc1-c1cccnc1 ZINC000742167874 1076762134 /nfs/dbraw/zinc/76/21/34/1076762134.db2.gz VDMYNUFLKLVFPO-QGZVFWFLSA-N 1 0 400.552 2.274 20 30 HEEDRO CC[NH+](CC)[C@@H]1CCN(C(=O)[C@@H](CC(C)C)/N=C2/NS(=O)(=O)c3ccccc32)C1 ZINC000742901093 1076895072 /nfs/dbraw/zinc/89/50/72/1076895072.db2.gz IVAVNGMIAFDJEO-SJLPKXTDSA-N 1 0 420.579 2.083 20 30 HEEDRO CN(C[C@H]1CCC[N@H+](C)C1)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1 ZINC000743108711 1076957194 /nfs/dbraw/zinc/95/71/94/1076957194.db2.gz DRGGGOMAIHEMNY-QKDOTCOFSA-N 1 0 421.567 2.305 20 30 HEEDRO CN(C[C@@H]1CCC[N@H+](C)C1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1 ZINC000743108707 1076957392 /nfs/dbraw/zinc/95/73/92/1076957392.db2.gz DRGGGOMAIHEMNY-BWORXHKJSA-N 1 0 421.567 2.305 20 30 HEEDRO C[C@@H]1C[C@@H](N(C)C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)CC[N@@H+]1C ZINC000743115651 1076962923 /nfs/dbraw/zinc/96/29/23/1076962923.db2.gz YBCGNQDYJQIZFB-RIMSMWBASA-N 1 0 421.567 2.446 20 30 HEEDRO C=CC[NH+]1CCC(NC(=O)Nc2ccc(S(=O)(=O)NCC(F)(F)F)cc2)CC1 ZINC000743164169 1076983437 /nfs/dbraw/zinc/98/34/37/1076983437.db2.gz QVJHWADHUFTWSR-UHFFFAOYSA-N 1 0 420.457 2.299 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H](Cc2cccnc2)NC(=O)c2ccccc2)CC1 ZINC000743492324 1077060672 /nfs/dbraw/zinc/06/06/72/1077060672.db2.gz UEFGXBWKMOAZPM-JOCHJYFZSA-N 1 0 404.514 2.027 20 30 HEEDRO CCN1C(=O)[C@@H](CC(=O)NCC[NH+](C)C)SC1=Nc1cc(OC)ccc1Cl ZINC000743737083 1077106154 /nfs/dbraw/zinc/10/61/54/1077106154.db2.gz WBBHRMQAEWDECO-OAHLLOKOSA-N 1 0 412.943 2.368 20 30 HEEDRO C[NH+]1CCC(NC(=O)CSc2nc(N)c(C(=O)Nc3ccccc3)cc2C#N)CC1 ZINC000743775694 1077108995 /nfs/dbraw/zinc/10/89/95/1077108995.db2.gz DFRVPUAJMRZFMG-UHFFFAOYSA-N 1 0 424.530 2.090 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)NC[C@@H](c1cccc(OC)c1)[NH+](C)C ZINC000743876842 1077159034 /nfs/dbraw/zinc/15/90/34/1077159034.db2.gz IZGKAYRIXPWRQI-IBGZPJMESA-N 1 0 413.449 2.204 20 30 HEEDRO COCC[N@@H+]1CC[C@H](NC(=O)C(=O)Nc2ccc([C@H](C#N)c3ccccc3)cc2)C1 ZINC000743919982 1077243553 /nfs/dbraw/zinc/24/35/53/1077243553.db2.gz QPDWIAGQTPJIME-LEWJYISDSA-N 1 0 406.486 2.117 20 30 HEEDRO C[NH+](C)CCN(Cc1cccc(C#N)c1)C(=O)Cn1ncc2ccc([N+](=O)[O-])cc21 ZINC000744093021 1077321004 /nfs/dbraw/zinc/32/10/04/1077321004.db2.gz HTNROUNJAAKJMH-UHFFFAOYSA-N 1 0 406.446 2.407 20 30 HEEDRO C[NH+](C)CCN(Cc1cccc(C#N)c1)C(=O)C1CCN(C(=O)c2cccnc2)CC1 ZINC000744093548 1077321322 /nfs/dbraw/zinc/32/13/22/1077321322.db2.gz RSPFQGXORJJMNE-UHFFFAOYSA-N 1 0 419.529 2.396 20 30 HEEDRO COC(=O)CC[N@H+](Cc1cc(=O)n2c3ccccc3[nH]c2c1C#N)C1CCOCC1 ZINC000744426484 1077389990 /nfs/dbraw/zinc/38/99/90/1077389990.db2.gz JNJAMMBCYNEWSP-QGZVFWFLSA-N 1 0 408.458 2.268 20 30 HEEDRO NC(=[NH+]OCC(=O)N1CCCc2ccccc21)c1ccc(N2CCC(O)CC2)cc1 ZINC000744443152 1077396221 /nfs/dbraw/zinc/39/62/21/1077396221.db2.gz SZIGHOSCOFYSHP-UHFFFAOYSA-N 1 0 408.502 2.264 20 30 HEEDRO NC(=[NH+]OCC(=O)NC1(c2ccccc2)CCC1)c1ccc(N2CCC(O)CC2)cc1 ZINC000744442874 1077396576 /nfs/dbraw/zinc/39/65/76/1077396576.db2.gz NDKXRBLLXGNTGW-UHFFFAOYSA-N 1 0 422.529 2.480 20 30 HEEDRO NC(=[NH+]OCC(=O)Nc1ccc2c(c1)CCC2)c1ccc(N2CCC(O)CC2)cc1 ZINC000744446188 1077397603 /nfs/dbraw/zinc/39/76/03/1077397603.db2.gz RSTPLVDRZJQUOF-UHFFFAOYSA-N 1 0 408.502 2.412 20 30 HEEDRO Cc1ccc(NC(=O)CO[NH+]=C(N)c2ccc(N3CCC(O)CC3)cc2)c(F)c1 ZINC000744445619 1077397961 /nfs/dbraw/zinc/39/79/61/1077397961.db2.gz ALAPPPBHJVVRKH-UHFFFAOYSA-N 1 0 400.454 2.371 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)NCC1CCN(c2cc[nH+]cc2)CC1 ZINC000772368624 1079849845 /nfs/dbraw/zinc/84/98/45/1079849845.db2.gz PSEBUDHCEMEQHL-UHFFFAOYSA-N 1 0 410.449 2.204 20 30 HEEDRO Cc1ccc(N(CCC#N)C(=O)[C@@H](C)N2CCC([N@@H+]3CCC[C@H]3C(N)=O)CC2)cc1 ZINC000767460487 1079885039 /nfs/dbraw/zinc/88/50/39/1079885039.db2.gz FVFKAEXEHGKUMM-NQIIRXRSSA-N 1 0 411.550 2.044 20 30 HEEDRO CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc(C[NH+]2CCC(CO)CC2)cc1 ZINC000785709156 1080217065 /nfs/dbraw/zinc/21/70/65/1080217065.db2.gz IIRWDNSFORIQSH-JOCHJYFZSA-N 1 0 401.507 2.102 20 30 HEEDRO C[C@@H](CC(=O)N(C)CC[N@H+](C)C1CCCCC1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742592600 1080260441 /nfs/dbraw/zinc/26/04/41/1080260441.db2.gz SYSRWFWGUUKONV-INIZCTEOSA-N 1 0 420.579 2.227 20 30 HEEDRO CC[C@H](C#N)Oc1cccc(CNC(=O)C(=O)Nc2cnn(-c3cc[nH+]cc3)c2)c1 ZINC000768722353 1080738511 /nfs/dbraw/zinc/73/85/11/1080738511.db2.gz RJIBHDLKLUXYEF-GOSISDBHSA-N 1 0 404.430 2.203 20 30 HEEDRO C[NH2+]CCCc1[nH]nc(NC(=O)c2ccnc(CNC(=O)OC(C)(C)C)c2)c1C#N ZINC000768689612 1080749020 /nfs/dbraw/zinc/74/90/20/1080749020.db2.gz KHPWPBKXEFYKLS-UHFFFAOYSA-N 1 0 413.482 2.105 20 30 HEEDRO N#Cc1cc2cccnc2nc1N(CC[NH3+])S(=O)(=O)c1cccc2cnccc21 ZINC001170065378 1080880791 /nfs/dbraw/zinc/88/07/91/1080880791.db2.gz DCKVZJMMFIYWMD-UHFFFAOYSA-N 1 0 404.455 2.204 20 30 HEEDRO COC(=O)c1cc(C#N)ccc1N(CC[NH3+])S(=O)(=O)c1cccc2cnccc21 ZINC001170065984 1080899695 /nfs/dbraw/zinc/89/96/95/1080899695.db2.gz JZVXEJATBIMOTR-UHFFFAOYSA-N 1 0 410.455 2.047 20 30 HEEDRO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+](C)C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000769161935 1080978863 /nfs/dbraw/zinc/97/88/63/1080978863.db2.gz BRIJMNHUHHKXEU-LJQANCHMSA-N 1 0 421.586 2.010 20 30 HEEDRO COc1ccc(CNC(=O)C(=O)NCc2ccccc2C[N@H+](C)C(C)C)cc1C#N ZINC000787159286 1081037549 /nfs/dbraw/zinc/03/75/49/1081037549.db2.gz DZIJJRXLFLHGOF-UHFFFAOYSA-N 1 0 408.502 2.340 20 30 HEEDRO N#Cc1c(Cl)nc2ccc(C(F)(F)N3CCNC(=O)C34C[NH2+]C4)cc2c1Cl ZINC001164414694 718879866 /nfs/dbraw/zinc/87/98/66/718879866.db2.gz WGBMQGSTTQCJCY-UHFFFAOYSA-N 1 0 412.227 2.236 20 30 HEEDRO Cn1nnc2c1CCN(c1nc(Cl)c(F)cc1C#N)[C@H]2COCC[NH+]1CCCC1 ZINC001164714963 720166352 /nfs/dbraw/zinc/16/63/52/720166352.db2.gz RWXYPYGKASGYNI-INIZCTEOSA-N 1 0 419.892 2.090 20 30 HEEDRO N#Cc1cnc2cnc(Cl)cc2c1N1CC[N@@H+]2C[C@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164740300 720639631 /nfs/dbraw/zinc/63/96/31/720639631.db2.gz IKTMKGPHXIUMQE-HUUCEWRRSA-N 1 0 407.865 2.287 20 30 HEEDRO N#Cc1cc(N2CC[N@@H+]3C[C@H](Oc4cncnc4)C[C@H]3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001164749926 720802323 /nfs/dbraw/zinc/80/23/23/720802323.db2.gz UVAULAUWNUMHRN-DLBZAZTESA-N 1 0 417.429 2.147 20 30 HEEDRO N#Cc1cnc2cc[nH]c(N3CC[C@@H]4[C@H](C[C@H](Cn5cncn5)[N@@H+]4CC4CC4)C3)c1-2 ZINC001164750997 720842579 /nfs/dbraw/zinc/84/25/79/720842579.db2.gz XOFWUSIILUPRGI-YVWKXTFCSA-N 1 0 402.506 2.405 20 30 HEEDRO N#Cc1cnc(N2CC[C@@]3(C2)C[N@H+](CC2CC2)C[C@H]3COCc2cccnc2)cn1 ZINC001164748434 720876442 /nfs/dbraw/zinc/87/64/42/720876442.db2.gz DTDNHBNMQDYTGY-REWPJTCUSA-N 1 0 404.518 2.498 20 30 HEEDRO C=CCOc1cc(C)nc(N2CC[C@]3(C2)CCC[C@H](C[NH+]2CCN(C)CC2)O3)n1 ZINC001164890973 721413175 /nfs/dbraw/zinc/41/31/75/721413175.db2.gz UVALXSICKHPLMG-KNQAVFIVSA-N 1 0 401.555 2.115 20 30 HEEDRO C=CCOc1cc(C)nc(N2CC[C@@]3(C2)CCC[C@@H](C[NH+]2CCN(C)CC2)O3)n1 ZINC001164890975 721413656 /nfs/dbraw/zinc/41/36/56/721413656.db2.gz UVALXSICKHPLMG-SIKLNZKXSA-N 1 0 401.555 2.115 20 30 HEEDRO N#Cc1c[nH]c2nc(N3CCC4(CC3)COCC[N@H+](Cc3ccncc3)C4)ncc12 ZINC001164962418 722058184 /nfs/dbraw/zinc/05/81/84/722058184.db2.gz RVTRLKUOAZZHDP-UHFFFAOYSA-N 1 0 403.490 2.344 20 30 HEEDRO C=CCOc1ccc(/C=C\C(=O)N2CCN(C(=O)[C@@H]3CCC[N@@H+]3C)CC2)cc1OC ZINC000766332500 1078550481 /nfs/dbraw/zinc/55/04/81/1078550481.db2.gz CHZYEIABJXFUJE-QIBOZCLASA-N 1 0 413.518 2.038 20 30 HEEDRO CC1CC[NH+]([C@@H](CNC(=O)CCNC(=O)C2N=CC=CC2=O)c2ccccc2)CC1 ZINC000746152926 1078807465 /nfs/dbraw/zinc/80/74/65/1078807465.db2.gz NEXVPNHXXWKTGO-ZABCRHKISA-N 1 0 410.518 2.492 20 30 HEEDRO C[N@@H+](Cc1ccccc1)CC1CCN(C(=O)CCNC(=O)C2N=CC=CC2=O)CC1 ZINC000746208732 1078818654 /nfs/dbraw/zinc/81/86/54/1078818654.db2.gz OUJZRBFURSNVBT-FCQUAONHSA-N 1 0 410.518 2.274 20 30 HEEDRO C[C@@H]1C[C@@H](N(C)C(=O)CCNC(=O)C2N=CC=CC2=O)CC[N@@H+]1Cc1ccccc1 ZINC000746285243 1078836439 /nfs/dbraw/zinc/83/64/39/1078836439.db2.gz OJILOHAEUIZAIY-QONSCCBWSA-N 1 0 410.518 2.414 20 30 HEEDRO COc1ccc(Cn2nc(C)c(C[NH2+]CCNC(=O)C3N=CC=CC3=O)c2C)cc1 ZINC000766440304 1079005791 /nfs/dbraw/zinc/00/57/91/1079005791.db2.gz VJDMIXOXXGSDDC-QURGRASLSA-N 1 0 409.490 2.173 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)CN1C(=O)COc2cc(Br)ccc21 ZINC000770808850 1079029921 /nfs/dbraw/zinc/02/99/21/1079029921.db2.gz XYSQCKKTXAYFAK-AWEZNQCLSA-N 1 0 423.307 2.451 20 30 HEEDRO COC(=O)COc1ccc([C@@H](C)[NH2+]CC#CCN2C(=O)c3ccccc3C2=O)cc1 ZINC001169072213 1079124062 /nfs/dbraw/zinc/12/40/62/1079124062.db2.gz HJFASFLXGLFMMH-MRXNPFEDSA-N 1 0 406.438 2.189 20 30 HEEDRO COC(=O)COc1ccc([C@H](C)[NH2+]CC#CCN2C(=O)c3ccccc3C2=O)cc1 ZINC001169072212 1079124175 /nfs/dbraw/zinc/12/41/75/1079124175.db2.gz HJFASFLXGLFMMH-INIZCTEOSA-N 1 0 406.438 2.189 20 30 HEEDRO CN(CC[N@H+](C)C1CC1)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1 ZINC000771124854 1079144023 /nfs/dbraw/zinc/14/40/23/1079144023.db2.gz MDDFYTGLUPYZPG-DYTRJAOYSA-N 1 0 407.540 2.057 20 30 HEEDRO C[C@@H]([NH2+][C@@H](C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)c1ccc(C#N)cc1 ZINC001169164493 1079172502 /nfs/dbraw/zinc/17/25/02/1079172502.db2.gz VKZRXWCSDUKQRT-JKSUJKDBSA-N 1 0 408.506 2.215 20 30 HEEDRO C#CCOc1ccccc1CNC(=O)C(=O)Nc1ccc(C)cc1OCC[NH+](C)C ZINC000739085376 1076041804 /nfs/dbraw/zinc/04/18/04/1076041804.db2.gz ILOXCWJVNZZIOG-UHFFFAOYSA-N 1 0 409.486 2.202 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@H]2CCCN(C(=O)CCOc3ccccc3)C2)CC1 ZINC000740735832 1076221244 /nfs/dbraw/zinc/22/12/44/1076221244.db2.gz QUZKKFDNYCWQBZ-FQEVSTJZSA-N 1 0 411.546 2.298 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@H]2CC(=O)N(c3cccc(Br)c3)C2)CC1 ZINC000740738345 1076222050 /nfs/dbraw/zinc/22/20/50/1076222050.db2.gz AKURFZLNETZXBE-HNNXBMFYSA-N 1 0 418.335 2.406 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000740737695 1076222370 /nfs/dbraw/zinc/22/23/70/1076222370.db2.gz JLQNYGHYSFQIRY-UHFFFAOYSA-N 1 0 400.567 2.248 20 30 HEEDRO CC(C)C[N@@H+]1CCO[C@@H](COC(=O)c2ccc(S(=O)(=O)CCCC#N)cc2)C1 ZINC000741119398 1076378995 /nfs/dbraw/zinc/37/89/95/1076378995.db2.gz YJOCVEFRPQYGKL-GOSISDBHSA-N 1 0 408.520 2.278 20 30 HEEDRO C#CCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cc(C)ccc1F ZINC000741450690 1076537480 /nfs/dbraw/zinc/53/74/80/1076537480.db2.gz ZLXNWZNLTADOSG-KRWDZBQOSA-N 1 0 404.511 2.157 20 30 HEEDRO C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccco2)[NH+](CC)CC)cc1 ZINC000742402852 1076838087 /nfs/dbraw/zinc/83/80/87/1076838087.db2.gz HKRYTEXYAXFVHX-GOSISDBHSA-N 1 0 403.504 2.004 20 30 HEEDRO C[C@@H](CC(=O)Nc1ccccc1C[NH+](C)C)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742532184 1076848192 /nfs/dbraw/zinc/84/81/92/1076848192.db2.gz UHGLDUUKVDIYRC-AWEZNQCLSA-N 1 0 400.504 2.204 20 30 HEEDRO C=CCn1c(CC[NH+]2CCCCC2)nn(CN2CCC[C@@H](CNC(C)=O)C2)c1=S ZINC000742559052 1076851809 /nfs/dbraw/zinc/85/18/09/1076851809.db2.gz RZVGDOUTCMGWAK-IBGZPJMESA-N 1 0 420.627 2.434 20 30 HEEDRO CCC[NH+]1CCC(NC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)CC1 ZINC000743108867 1076957329 /nfs/dbraw/zinc/95/73/29/1076957329.db2.gz FTZIWMPJOPDEJL-NMWGTECJSA-N 1 0 421.567 2.495 20 30 HEEDRO C[C@@H]1C[C@H](NC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)CC[N@@H+]1C ZINC000743113307 1076961301 /nfs/dbraw/zinc/96/13/01/1076961301.db2.gz CJWHXSLZMXWBDW-WKCPZHCVSA-N 1 0 407.540 2.104 20 30 HEEDRO CC(C)[N@@H+]1CC[C@@H](CNC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)C1 ZINC000743359379 1077031957 /nfs/dbraw/zinc/03/19/57/1077031957.db2.gz TYVGSNNSECTLPG-CULCSUMMSA-N 1 0 421.567 2.351 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)N(CCc1ccccc1)CC[NH+](C)C ZINC000743889460 1077183053 /nfs/dbraw/zinc/18/30/53/1077183053.db2.gz KYLVKZOTBHUKJL-UHFFFAOYSA-N 1 0 411.477 2.409 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)N(CCc1ccccc1)CC[NH+](C)C ZINC000743888854 1077183740 /nfs/dbraw/zinc/18/37/40/1077183740.db2.gz AGVHKDIJQXYCMU-UHFFFAOYSA-N 1 0 411.477 2.409 20 30 HEEDRO CC(=O)N1C[C@H](C(=O)N(CC[NH+](C)C)Cc2cccc(C#N)c2)Oc2ccccc21 ZINC000744098419 1077322602 /nfs/dbraw/zinc/32/26/02/1077322602.db2.gz IMAIGLYRIKPFJE-JOCHJYFZSA-N 1 0 406.486 2.263 20 30 HEEDRO CO[C@H](CN1C(=O)[C@@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccccc1)C(C)C ZINC000744430410 1077391464 /nfs/dbraw/zinc/39/14/64/1077391464.db2.gz YUDANBNGEIVXFO-QZTJIDSGSA-N 1 0 420.579 2.357 20 30 HEEDRO NC(=[NH+]OCC(=O)N[C@@H]1CCCc2ccccc21)c1ccc(N2CCC(O)CC2)cc1 ZINC000744443122 1077396324 /nfs/dbraw/zinc/39/63/24/1077396324.db2.gz RXSGIACPZXTCJC-JOCHJYFZSA-N 1 0 422.529 2.478 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OCC)CC1 ZINC000745372023 1077813349 /nfs/dbraw/zinc/81/33/49/1077813349.db2.gz ZEZODKJXAQVVEW-UHFFFAOYSA-N 1 0 421.563 2.400 20 30 HEEDRO C=CCN1CCC[C@H]1C[NH2+][C@H]1C[C@@H](C(=O)N2CCSC2)N(C(=O)OC(C)(C)C)C1 ZINC001170032980 1079529844 /nfs/dbraw/zinc/52/98/44/1079529844.db2.gz VBSQIKAAFMBFAL-BZSNNMDCSA-N 1 0 424.611 2.137 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N2CCC[C@@H]2c2cc(OC)ccc2OC)CC1 ZINC000772109299 1079713601 /nfs/dbraw/zinc/71/36/01/1079713601.db2.gz AUJWBIMQQSLAIE-HXUWFJFHSA-N 1 0 414.502 2.256 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)O[C@@H](C)C(=O)Nc2cccc(C(=O)N(CC)CC)c2)CC1 ZINC000772116223 1079716262 /nfs/dbraw/zinc/71/62/62/1079716262.db2.gz OLLDLIJKABTYEE-KRWDZBQOSA-N 1 0 413.518 2.384 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCc2nnc(C(=O)Nc3ccc(OC)cc3)s2)CC1 ZINC000772124404 1079719099 /nfs/dbraw/zinc/71/90/99/1079719099.db2.gz XNDICMVSKIAELT-UHFFFAOYSA-N 1 0 414.487 2.187 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 ZINC000772132454 1079721483 /nfs/dbraw/zinc/72/14/83/1079721483.db2.gz CJBLKQSCRVZIGL-UHFFFAOYSA-N 1 0 400.372 2.349 20 30 HEEDRO C#CCCN(CN1C(=O)N[C@@]2(CCC[N@H+](Cc3ccccc3)C2)C1=O)CC(F)(F)F ZINC000767497840 1079891430 /nfs/dbraw/zinc/89/14/30/1079891430.db2.gz NADJLHNILJCRNO-HXUWFJFHSA-N 1 0 422.451 2.418 20 30 HEEDRO C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)[C@@H](c2ccccc2C)[NH+](C)C)c1 ZINC000785634961 1080147543 /nfs/dbraw/zinc/14/75/43/1080147543.db2.gz KNGOIQSDHXTRQX-UTKZUKDTSA-N 1 0 413.543 2.328 20 30 HEEDRO N#Cc1ccsc1N1CC[C@H](OC(=O)CC2([NH+]3CCOCC3)CCCC2)C1=O ZINC000786100047 1080395911 /nfs/dbraw/zinc/39/59/11/1080395911.db2.gz ZISCABCPNKYDQN-INIZCTEOSA-N 1 0 403.504 2.303 20 30 HEEDRO C=CCNS(=O)(=O)c1cc(C(=O)Nc2ccn(C3CC[NH+](C)CC3)n2)ccc1F ZINC000786201339 1080470266 /nfs/dbraw/zinc/47/02/66/1080470266.db2.gz BWMSKZNKLNOBPU-UHFFFAOYSA-N 1 0 421.498 2.006 20 30 HEEDRO C[NH+](C)CCc1ccc(CNC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)cc1 ZINC000786248427 1080487533 /nfs/dbraw/zinc/48/75/33/1080487533.db2.gz VJRKTWZJBWEFOO-RBUKOAKNSA-N 1 0 415.538 2.349 20 30 HEEDRO C#CCNS(=O)(=O)c1cccc(C(=O)OCCC[N@@H+](C)Cc2ccccc2)c1 ZINC000768812940 1080789103 /nfs/dbraw/zinc/78/91/03/1080789103.db2.gz SLOOHTLNAUKFRT-UHFFFAOYSA-N 1 0 400.500 2.277 20 30 HEEDRO C#CCNS(=O)(=O)c1cccc(C(=O)OCC[N@@H+](C)Cc2ccc(F)cc2)c1 ZINC000769067029 1080922851 /nfs/dbraw/zinc/92/28/51/1080922851.db2.gz MIOVXQHKEBDUJQ-UHFFFAOYSA-N 1 0 404.463 2.026 20 30 HEEDRO COc1ccc(CNC(=O)C(=O)NC2CC[NH+](Cc3ccccc3C)CC2)cc1C#N ZINC000787145647 1081028393 /nfs/dbraw/zinc/02/83/93/1081028393.db2.gz XLVUEXSQHRFOTO-UHFFFAOYSA-N 1 0 420.513 2.272 20 30 HEEDRO C#CCN(C(=O)C(=O)NCc1ccc(C[NH+]2C[C@@H](C)O[C@H](C)C2)cc1)C1CCCC1 ZINC000787156204 1081032323 /nfs/dbraw/zinc/03/23/23/1081032323.db2.gz GDTXPRSJWMSDQI-RTBURBONSA-N 1 0 411.546 2.316 20 30 HEEDRO Cn1nc(Br)c2c1ncnc2N=NC1CCOC[C@H]1C[NH+]1CCCCC1 ZINC000787155627 1081033187 /nfs/dbraw/zinc/03/31/87/1081033187.db2.gz RPBREIDPGLNMLT-GFCCVEGCSA-N 1 0 422.331 2.416 20 30 HEEDRO Cn1nnc2c1CCN(c1nc(Cl)c(F)cc1C#N)[C@@H]2COCC[NH+]1CCCC1 ZINC001164715002 720166982 /nfs/dbraw/zinc/16/69/82/720166982.db2.gz RWXYPYGKASGYNI-MRXNPFEDSA-N 1 0 419.892 2.090 20 30 HEEDRO Cc1nc(Cl)nc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c1C#N ZINC001164746238 720830085 /nfs/dbraw/zinc/83/00/85/720830085.db2.gz YQLFMZXGWQVYOA-JFIYKMOQSA-N 1 0 412.929 2.281 20 30 HEEDRO COCC[N@@H+]1CCO[C@@H]2CN(C(F)(F)c3cc(Cl)ncc3C#N)CC[C@@H]2C1 ZINC001164853578 720858277 /nfs/dbraw/zinc/85/82/77/720858277.db2.gz HPYMWKCBXUHWIX-CZUORRHYSA-N 1 0 400.857 2.325 20 30 HEEDRO COCC[N@@H+]1CCO[C@H]2CN(C(F)(F)c3cc(Cl)ncc3C#N)CC[C@@H]2C1 ZINC001164853576 720858543 /nfs/dbraw/zinc/85/85/43/720858543.db2.gz HPYMWKCBXUHWIX-CJNGLKHVSA-N 1 0 400.857 2.325 20 30 HEEDRO C[NH+](C)CCNC(=O)c1noc2c1CN(c1ncccc1C#C[Si](C)(C)C)CC2 ZINC001164750002 720959624 /nfs/dbraw/zinc/95/96/24/720959624.db2.gz IZBJFRQNIAXNMI-UHFFFAOYSA-N 1 0 411.582 2.153 20 30 HEEDRO CC(=NNCc1ccc(C#N)cc1)c1ccc(S(=O)(=O)NCCC[NH+](C)C)cc1 ZINC000769820922 1078561130 /nfs/dbraw/zinc/56/11/30/1078561130.db2.gz QEUGCBLEXFLFBY-UHFFFAOYSA-N 1 0 413.547 2.302 20 30 HEEDRO C[C@H]([NH2+]Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(OCC#N)cc1 ZINC000769927473 1078661795 /nfs/dbraw/zinc/66/17/95/1078661795.db2.gz YJMDSRLAXXDXHJ-KRWDZBQOSA-N 1 0 415.515 2.461 20 30 HEEDRO COc1cccc([C@H](C#N)NC(=O)c2cccc(CN3CC[NH+](C)CC3)c2)c1OC ZINC000746224290 1078826591 /nfs/dbraw/zinc/82/65/91/1078826591.db2.gz HRNYBICMKHEUEM-FQEVSTJZSA-N 1 0 408.502 2.446 20 30 HEEDRO C[C@H]1C[C@H](C)C[NH+](Cc2ccc(CNC(=O)C(=O)Nc3cnn(CC#N)c3)cc2)C1 ZINC000746353626 1078871257 /nfs/dbraw/zinc/87/12/57/1078871257.db2.gz HQOXNCPDYVWOAU-IRXDYDNUSA-N 1 0 408.506 2.139 20 30 HEEDRO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)O[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000766351927 1078904864 /nfs/dbraw/zinc/90/48/64/1078904864.db2.gz WWPIIPSSGVKUSB-QFBILLFUSA-N 1 0 413.499 2.043 20 30 HEEDRO CC[N@@H+]1C[C@H](C)N(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)C[C@H]1C ZINC000766369458 1078936538 /nfs/dbraw/zinc/93/65/38/1078936538.db2.gz OTONTKATVOQZJO-YGEWYJIPSA-N 1 0 421.567 2.446 20 30 HEEDRO N#CCOc1cc(F)ccc1NC(=O)C(=O)N1CC[C@@H]2[C@@H](CCC[N@@H+]2C2CC2)C1 ZINC000746453107 1078980201 /nfs/dbraw/zinc/98/02/01/1078980201.db2.gz MZAWLWUMMLNKGJ-KBXCAEBGSA-N 1 0 400.454 2.142 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1cc(S(=O)(=O)N2CCC[C@H](C)C2)cn1C ZINC000770800924 1079023613 /nfs/dbraw/zinc/02/36/13/1079023613.db2.gz CPGNRQCORRYVHP-ROUUACIJSA-N 1 0 423.579 2.336 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000770801827 1079024471 /nfs/dbraw/zinc/02/44/71/1079024471.db2.gz JZQNRNXZHIKRGA-GOSISDBHSA-N 1 0 406.548 2.364 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1 ZINC000770804093 1079026152 /nfs/dbraw/zinc/02/61/52/1079026152.db2.gz ZZVCFWXLSWQVAI-QGZVFWFLSA-N 1 0 422.547 2.370 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1 ZINC000770807802 1079028644 /nfs/dbraw/zinc/02/86/44/1079028644.db2.gz OPZBWOHVYJYEMK-AWEZNQCLSA-N 1 0 400.928 2.481 20 30 HEEDRO N#C[C@@H]1COCCN1CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000746479249 1079032988 /nfs/dbraw/zinc/03/29/88/1079032988.db2.gz XGRPNXDNPLFBQS-HSZRJFAPSA-N 1 0 419.529 2.172 20 30 HEEDRO CN(CCC1CCN(c2cc[nH+]cc2)CC1)C(=O)CCNC(=O)C1N=CC=CC1=O ZINC000771251659 1079243520 /nfs/dbraw/zinc/24/35/20/1079243520.db2.gz GUVUAVDFIZRLQI-QURGRASLSA-N 1 0 411.506 2.063 20 30 HEEDRO COC(OC)c1c(C[N@@H+]2CC[C@H](CO)C2)ccnc1NC(=NO)c1ccc(C)cn1 ZINC001169405876 1079252524 /nfs/dbraw/zinc/25/25/24/1079252524.db2.gz CTKPKAWGNDBMQO-HNNXBMFYSA-N 1 0 415.494 2.139 20 30 HEEDRO CCOC(=O)C1(Nc2cccc([C@@H](C#N)C(=O)OC(C)(C)C)n2)CC[NH+](C)CC1 ZINC001169490980 1079320422 /nfs/dbraw/zinc/32/04/22/1079320422.db2.gz BYKKWSFMPHPOLF-OAHLLOKOSA-N 1 0 402.495 2.470 20 30 HEEDRO C=CCN1CCN(C(C)C)C(=O)[C@@]12CC[N@@H+]([C@@H]1CCCN(C(=O)OCC)CC1)C2 ZINC001169684565 1079367329 /nfs/dbraw/zinc/36/73/29/1079367329.db2.gz FMLSLWLEAADOGQ-KNQAVFIVSA-N 1 0 406.571 2.181 20 30 HEEDRO C=CCN1CCN(C(C)C)C(=O)[C@]12CC[N@@H+]([C@@H]1CCCN(C(=O)OCC)CC1)C2 ZINC001169684564 1079367482 /nfs/dbraw/zinc/36/74/82/1079367482.db2.gz FMLSLWLEAADOGQ-DENIHFKCSA-N 1 0 406.571 2.181 20 30 HEEDRO C#C[C@@](C)(CC)Nc1cc(C(=O)OC)cc(Oc2cnc(N3CC[NH2+]CC3)nc2)n1 ZINC001169691899 1079372880 /nfs/dbraw/zinc/37/28/80/1079372880.db2.gz HNCSYIBNMIWWMY-NRFANRHFSA-N 1 0 410.478 2.074 20 30 HEEDRO COc1cccc([C@@]2(C)NC(=O)N(N=Cc3ccc(N4CC[NH+](C)CC4)cc3)C2=O)c1 ZINC000771551430 1079382944 /nfs/dbraw/zinc/38/29/44/1079382944.db2.gz XDOOUKBHQBALOQ-HSZRJFAPSA-N 1 0 421.501 2.248 20 30 HEEDRO C=CCN1CCN(C(C)C)C(=O)[C@]12CC[N@@H+]([C@H]1CCCN(C(=O)c3ccccc3)C1)C2 ZINC001169761611 1079399407 /nfs/dbraw/zinc/39/94/07/1079399407.db2.gz DJLSVFORHNBCHI-WIOPSUGQSA-N 1 0 424.589 2.474 20 30 HEEDRO C=CCSCCNC(=O)C(=O)Nc1ccc(N2CCC([NH+](C)C)CC2)c(F)c1 ZINC000737268185 1075897308 /nfs/dbraw/zinc/89/73/08/1075897308.db2.gz ANTYSJLNQBZPGP-UHFFFAOYSA-N 1 0 408.543 2.330 20 30 HEEDRO CCN(CC)c1ccc(C[N@H+](C)CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)cc1 ZINC000738300068 1075985361 /nfs/dbraw/zinc/98/53/61/1075985361.db2.gz UIELWUBYDCNXRL-UHFFFAOYSA-N 1 0 424.549 2.482 20 30 HEEDRO C#CCNS(=O)(=O)c1cccc(C(=O)N(CC[NH+]2CCCC2)c2ccccc2)c1 ZINC000739801412 1076076412 /nfs/dbraw/zinc/07/64/12/1076076412.db2.gz ZPPQDYLMKFFDSV-UHFFFAOYSA-N 1 0 411.527 2.341 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CSc2nnc(-c3ccc(OC)cc3)o2)CC1 ZINC000740737553 1076221632 /nfs/dbraw/zinc/22/16/32/1076221632.db2.gz QKXLZDSWYBQBKZ-UHFFFAOYSA-N 1 0 400.504 2.441 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@H]2CC(=O)N(c3ccccc3Br)C2)CC1 ZINC000740739072 1076229484 /nfs/dbraw/zinc/22/94/84/1076229484.db2.gz UYMMWEOIZOZGJW-HNNXBMFYSA-N 1 0 418.335 2.406 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC(C)C)CC1 ZINC000740799966 1076242077 /nfs/dbraw/zinc/24/20/77/1076242077.db2.gz XFOSDQMWWGJRDU-UHFFFAOYSA-N 1 0 407.536 2.008 20 30 HEEDRO COCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1C ZINC000741452276 1076537853 /nfs/dbraw/zinc/53/78/53/1076537853.db2.gz CSTVPGSCIAMYIR-KRWDZBQOSA-N 1 0 406.552 2.031 20 30 HEEDRO CS(=O)(=O)[C@@H]1CCCC1=NNC(=S)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000741454334 1076538423 /nfs/dbraw/zinc/53/84/23/1076538423.db2.gz AWHZFWWAUOWOLJ-GOSISDBHSA-N 1 0 408.593 2.068 20 30 HEEDRO C#CCN1CCC[C@H]1C(=O)NCc1cc(C(F)(F)F)ccc1N1CC[NH+](C)CC1 ZINC000741713480 1076589622 /nfs/dbraw/zinc/58/96/22/1076589622.db2.gz UPYPRJPLANFWCU-IBGZPJMESA-N 1 0 408.468 2.171 20 30 HEEDRO C=CCn1c(=S)n(CN2CC[C@@H](C[NH+]3CCOCC3)C2)nc1-c1cccnc1 ZINC000742167871 1076762420 /nfs/dbraw/zinc/76/24/20/1076762420.db2.gz VDMYNUFLKLVFPO-KRWDZBQOSA-N 1 0 400.552 2.274 20 30 HEEDRO CC[NH+]1CCC(CNC(=O)CCCCC/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000742366887 1076830967 /nfs/dbraw/zinc/83/09/67/1076830967.db2.gz ACTQZQRVNFOARM-UHFFFAOYSA-N 1 0 420.579 2.134 20 30 HEEDRO COc1ccc(C[NH2+]Cc2ccccc2CS(=O)(=O)N2CCOCC2)cc1C#N ZINC000742367474 1076831019 /nfs/dbraw/zinc/83/10/19/1076831019.db2.gz WIZBPJDEOBHVNW-UHFFFAOYSA-N 1 0 415.515 2.019 20 30 HEEDRO C[C@@H](CC(=O)NCC1([NH+](C)C)CCCCCC1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742485220 1076846669 /nfs/dbraw/zinc/84/66/69/1076846669.db2.gz BOVONFWEBIUVBY-INIZCTEOSA-N 1 0 420.579 2.275 20 30 HEEDRO CC(C)[N@@H+](C)CC1CCN(C(=O)C[C@@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000742585844 1076853575 /nfs/dbraw/zinc/85/35/75/1076853575.db2.gz LZFNQCLABKJPJH-MRXNPFEDSA-N 1 0 420.579 2.083 20 30 HEEDRO CC(C)CN(C(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21)C1CC[NH+](C)CC1 ZINC000742671318 1076863200 /nfs/dbraw/zinc/86/32/00/1076863200.db2.gz ICLIAMAALJSORW-INIZCTEOSA-N 1 0 420.579 2.083 20 30 HEEDRO CC[NH+](CC)[C@@H]1CCN(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)C1 ZINC000743110522 1076958947 /nfs/dbraw/zinc/95/89/47/1076958947.db2.gz QYMGJJFQJBEWMH-LLWUOSFCSA-N 1 0 421.567 2.447 20 30 HEEDRO C[C@@H]1C[C@@H](NC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)CC[N@@H+]1C ZINC000743113309 1076961264 /nfs/dbraw/zinc/96/12/64/1076961264.db2.gz CJWHXSLZMXWBDW-YIAMGWMBSA-N 1 0 407.540 2.104 20 30 HEEDRO CCOc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)N1CCN(C2CC2)[C@H](C#N)C1 ZINC000743243065 1077012520 /nfs/dbraw/zinc/01/25/20/1077012520.db2.gz RPWJMSXKQKQBIN-LJQANCHMSA-N 1 0 412.538 2.041 20 30 HEEDRO CCOc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)NCCNc1ccc(C#N)cn1 ZINC000743244489 1077013273 /nfs/dbraw/zinc/01/32/73/1077013273.db2.gz UQGWBQSPPQCUOP-UHFFFAOYSA-N 1 0 423.521 2.337 20 30 HEEDRO C[NH+](C)CCCNC(=O)CC1SC(=Nc2ccc(OC(F)(F)F)cc2)NC1=O ZINC000743276959 1077015421 /nfs/dbraw/zinc/01/54/21/1077015421.db2.gz FWDZAJJXWALWHD-CYBMUJFWSA-N 1 0 418.441 2.262 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000743488993 1077059927 /nfs/dbraw/zinc/05/99/27/1077059927.db2.gz BPRQOJUSTUVISO-UHFFFAOYSA-N 1 0 419.591 2.256 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)CC1 ZINC000743491223 1077060532 /nfs/dbraw/zinc/06/05/32/1077060532.db2.gz CPEVIJUFUQBESL-GOSISDBHSA-N 1 0 417.575 2.325 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@H](CCSC)N2C(=O)c3ccccc3C2=O)CC1 ZINC000743493354 1077061075 /nfs/dbraw/zinc/06/10/75/1077061075.db2.gz PHXSVAQUJQEBDG-IBGZPJMESA-N 1 0 413.543 2.008 20 30 HEEDRO COCC[N@@H+]1CC[C@@H](NC(=O)C(=O)Nc2ccc([C@@H](C#N)c3ccccc3)cc2)C1 ZINC000743919984 1077243372 /nfs/dbraw/zinc/24/33/72/1077243372.db2.gz QPDWIAGQTPJIME-RTWAWAEBSA-N 1 0 406.486 2.117 20 30 HEEDRO NC(=[NH+]OCC(=O)Nc1ccc(F)c(F)c1)c1ccc(N2CCC(O)CC2)cc1 ZINC000744442976 1077396797 /nfs/dbraw/zinc/39/67/97/1077396797.db2.gz PABFSFCSLCWFNV-UHFFFAOYSA-N 1 0 404.417 2.202 20 30 HEEDRO C[C@@H](NC(=O)CO[NH+]=C(N)c1ccc(N2CCC(O)CC2)cc1)c1cccs1 ZINC000744445615 1077397889 /nfs/dbraw/zinc/39/78/89/1077397889.db2.gz AIPKZKADJHWHSJ-CQSZACIVSA-N 1 0 402.520 2.224 20 30 HEEDRO CN1c2ccccc2N(C)C1=C1C(=N)N(C2CC[NH+]([C@H]3CCC[C@@H]3O)CC2)CC1=O ZINC000767679914 1080036601 /nfs/dbraw/zinc/03/66/01/1080036601.db2.gz OJWMFEBJLOTQHR-OALUTQOASA-N 1 0 409.534 2.024 20 30 HEEDRO Cc1nc(-c2ccc(C)cc2NC(=O)CON=C(N)c2ccc(C[NH+](C)C)cc2)n[nH]1 ZINC000767828268 1080140028 /nfs/dbraw/zinc/14/00/28/1080140028.db2.gz REMZZXRGTAELHR-UHFFFAOYSA-N 1 0 421.505 2.426 20 30 HEEDRO C=C[C@H]1CCCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 ZINC000785998223 1080357039 /nfs/dbraw/zinc/35/70/39/1080357039.db2.gz ZOUHBLQASDUUMZ-KDMTZKAISA-N 1 0 403.548 2.172 20 30 HEEDRO C[N@H+](CCOC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)Cc1ccc(F)cc1 ZINC000769067164 1080923143 /nfs/dbraw/zinc/92/31/43/1080923143.db2.gz WXOYFLZOLQWLPD-UHFFFAOYSA-N 1 0 419.478 2.306 20 30 HEEDRO C#CCNS(=O)(=O)c1ccc(C(=O)OCC[N@@H+](C)Cc2ccc(F)cc2)cc1 ZINC000769075494 1080927954 /nfs/dbraw/zinc/92/79/54/1080927954.db2.gz UPFGXBVRGINCRA-UHFFFAOYSA-N 1 0 404.463 2.026 20 30 HEEDRO C#CCN(C(=O)C(=O)NCc1ccc(C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)cc1)C1CCCC1 ZINC000787156200 1081032377 /nfs/dbraw/zinc/03/23/77/1081032377.db2.gz GDTXPRSJWMSDQI-KDURUIRLSA-N 1 0 411.546 2.316 20 30 HEEDRO CCOC(=O)[C@H]1CCCN(C(=O)C[N@H+](C)Cc2ccc(N(C)CCC#N)cc2)C1 ZINC000769306377 1081038075 /nfs/dbraw/zinc/03/80/75/1081038075.db2.gz SRRXEVHCCLRYQH-IBGZPJMESA-N 1 0 400.523 2.270 20 30 HEEDRO N#Cc1cccc(-c2cc(C(F)(F)N3C[C@H]4C[NH2+]C[C@@]4(CO)C3)c(Cl)nn2)c1 ZINC001164405805 718854748 /nfs/dbraw/zinc/85/47/48/718854748.db2.gz MNXFDPLQGMMMPV-KDOFPFPSSA-N 1 0 405.836 2.232 20 30 HEEDRO Cn1nnc2c1CCN(c1nccc3ccc(C#N)cc31)[C@@H]2COCC[NH+]1CCCC1 ZINC001164715399 720177200 /nfs/dbraw/zinc/17/72/00/720177200.db2.gz ARAYSTPSMNYTNY-OAQYLSRUSA-N 1 0 417.517 2.451 20 30 HEEDRO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@@H]2CCN3c2ncnc3ccc(C#N)cc32)CC1 ZINC001164818547 720302475 /nfs/dbraw/zinc/30/24/75/720302475.db2.gz ACUKHUHPKUJZCG-RTWAWAEBSA-N 1 0 404.518 2.413 20 30 HEEDRO CSc1nc(Cl)c(C=NO)c(N2C[C@@H]3CC[N@H+](Cc4cnn(C)c4)C[C@@H]3C2)n1 ZINC001164764549 721098045 /nfs/dbraw/zinc/09/80/45/721098045.db2.gz ICYNSFSKAMFFLS-UONOGXRCSA-N 1 0 421.958 2.352 20 30 HEEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(C(F)(F)c2ccc(Cl)nc2C#N)CC3)CC1 ZINC001164794452 721511977 /nfs/dbraw/zinc/51/19/77/721511977.db2.gz PUCGJMXVBOFTMI-UHFFFAOYSA-N 1 0 421.883 2.116 20 30 HEEDRO C[NH+](C)[C@H]1Cc2ccccc2N(CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)C1 ZINC000766340945 1078853389 /nfs/dbraw/zinc/85/33/89/1078853389.db2.gz SYIVZCLTVAAYCH-CVDCTZTESA-N 1 0 403.486 2.276 20 30 HEEDRO C[NH+](C)CCCNC(=O)CC1S/C(=N/Cc2cccc(C(F)(F)F)c2)NC1=O ZINC000746390562 1078892259 /nfs/dbraw/zinc/89/22/59/1078892259.db2.gz KEEUEINXRIMYOM-AWEZNQCLSA-N 1 0 416.469 2.251 20 30 HEEDRO C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC(CCC[NH+]3CCCC3)CC2)cc1 ZINC000752313787 1079026210 /nfs/dbraw/zinc/02/62/10/1079026210.db2.gz RKZGKNAKLLVMCL-UHFFFAOYSA-N 1 0 417.575 2.326 20 30 HEEDRO COc1cc(OC)c(NC(=O)CC[N@H+](C)CCCc2[nH]nc(N)c2C#N)cc1Cl ZINC001168924829 1079077314 /nfs/dbraw/zinc/07/73/14/1079077314.db2.gz HUAQFZAJSRETLW-UHFFFAOYSA-N 1 0 420.901 2.427 20 30 HEEDRO C=CC[NH+]1CCC(NC(=O)CN2C(=O)N[C@](C)(c3ccc(F)c(Cl)c3)C2=O)CC1 ZINC000771162398 1079177270 /nfs/dbraw/zinc/17/72/70/1079177270.db2.gz SMHLFGJEFWTHGD-HXUWFJFHSA-N 1 0 422.888 2.013 20 30 HEEDRO Cc1ccc(C(=[NH2+])N[C@@H](C)CCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc1C ZINC001169197664 1079182938 /nfs/dbraw/zinc/18/29/38/1079182938.db2.gz XATWEKLTBKBBHQ-INIZCTEOSA-N 1 0 410.522 2.015 20 30 HEEDRO C[C@@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[NH2+]C(C)(C)c1ccc(C#N)cc1 ZINC001169170022 1079185465 /nfs/dbraw/zinc/18/54/65/1079185465.db2.gz SEMFWHBZRVDQPW-INIZCTEOSA-N 1 0 422.533 2.389 20 30 HEEDRO Cc1c(C)n(-c2ccccc2)c(NC(=O)CN2CC[NH+](CCCCO)CC2)c1C#N ZINC000746489485 1079230354 /nfs/dbraw/zinc/23/03/54/1079230354.db2.gz ZXRBEKUQMMKBPT-UHFFFAOYSA-N 1 0 409.534 2.294 20 30 HEEDRO CSc1nnc(C(C)(C)C)c(=O)n1N=Cc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000771550565 1079382882 /nfs/dbraw/zinc/38/28/82/1079382882.db2.gz MLCLOLCGTVEZQI-UHFFFAOYSA-N 1 0 400.552 2.292 20 30 HEEDRO C=CCn1c(-c2ccco2)nn(CN2CCN(C(=O)C[NH+]3CCCC3)CC2)c1=S ZINC000738162378 1075971419 /nfs/dbraw/zinc/97/14/19/1075971419.db2.gz XWYKXAISNAXFFW-UHFFFAOYSA-N 1 0 416.551 2.058 20 30 HEEDRO C=CCn1c(-c2cccnc2)nn(CN2CCN([C@@H]3CCC[N@@H+](C)C3)CC2)c1=S ZINC000738209288 1075973956 /nfs/dbraw/zinc/97/39/56/1075973956.db2.gz QAXWZTNHLMFBHR-LJQANCHMSA-N 1 0 413.595 2.331 20 30 HEEDRO C[N@@H+](CCC(=O)Nc1ccc(C#N)cc1)CCN1CCN(C(=O)OC(C)(C)C)CC1 ZINC000738326838 1075980525 /nfs/dbraw/zinc/98/05/25/1075980525.db2.gz PDNMCECXCYJRGW-UHFFFAOYSA-N 1 0 415.538 2.371 20 30 HEEDRO C=C(Br)CNC(=O)C(=O)Nc1ccc(N2CCC(C[NH+](C)C)CC2)cc1 ZINC000739077631 1076038398 /nfs/dbraw/zinc/03/83/98/1076038398.db2.gz ARKSBZZYBOASED-UHFFFAOYSA-N 1 0 423.355 2.428 20 30 HEEDRO Cc1nnc(-c2cccc(C#N)c2)n1C[NH+]1CCC(C(=O)Nc2nncs2)CC1 ZINC000739841203 1076087854 /nfs/dbraw/zinc/08/78/54/1076087854.db2.gz SCLBKFVBCBEFEE-UHFFFAOYSA-N 1 0 408.491 2.285 20 30 HEEDRO N#CCCN(CCC#N)C(=O)COC(=O)[C@H]1CCC[N@@H+](Cc2cccc(F)c2)C1 ZINC000741324735 1076476882 /nfs/dbraw/zinc/47/68/82/1076476882.db2.gz DNMNBFXZPKFGLZ-SFHVURJKSA-N 1 0 400.454 2.237 20 30 HEEDRO CCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1C#N ZINC000741449208 1076532292 /nfs/dbraw/zinc/53/22/92/1076532292.db2.gz LNHZPFHTOBVZLQ-KRWDZBQOSA-N 1 0 401.536 2.358 20 30 HEEDRO COCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(C)cc1 ZINC000741456673 1076535228 /nfs/dbraw/zinc/53/52/28/1076535228.db2.gz QYNULJQUNAEWHP-KRWDZBQOSA-N 1 0 406.552 2.031 20 30 HEEDRO CCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1OC ZINC000741450591 1076537761 /nfs/dbraw/zinc/53/77/61/1076537761.db2.gz XTYUPFLYDLVXNW-QGZVFWFLSA-N 1 0 406.552 2.495 20 30 HEEDRO CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N(C)[C@@H]1CC[N@H+](C)[C@@H](C)C1 ZINC000741701202 1076597195 /nfs/dbraw/zinc/59/71/95/1076597195.db2.gz AXRVLLGIKGKKEE-JZXOWHBKSA-N 1 0 420.579 2.081 20 30 HEEDRO C=CCNS(=O)(=O)c1cc(C(=O)N2CC[C@H](C[NH+]3CCCCC3)C2)ccc1F ZINC000742117308 1076747378 /nfs/dbraw/zinc/74/73/78/1076747378.db2.gz AMVJGWJBGLTFOA-MRXNPFEDSA-N 1 0 409.527 2.238 20 30 HEEDRO C#CCCCN1C(=O)[C@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccc(F)cc1F ZINC000742214088 1076800198 /nfs/dbraw/zinc/80/01/98/1076800198.db2.gz UUFTUGALGCPQKR-KRWDZBQOSA-N 1 0 422.501 2.378 20 30 HEEDRO C#CCCCN1C(=O)[C@H](CC(=O)NCC[NH+](C)C)SC1=Nc1cccc(C)c1 ZINC000742215013 1076800241 /nfs/dbraw/zinc/80/02/41/1076800241.db2.gz PZAPKYNRZXXESW-SFHVURJKSA-N 1 0 400.548 2.408 20 30 HEEDRO C[NH+](C)CCN(Cc1cccc(Cl)c1)C(=O)CCNC(=O)C1N=CC=CC1=O ZINC000742247413 1076805744 /nfs/dbraw/zinc/80/57/44/1076805744.db2.gz CQIRMJQCTPQART-FMQUCBEESA-N 1 0 404.898 2.147 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)N(CC(N)=O)Cc2ccc(OCc3ccccc3)cc2)CC1 ZINC000742362651 1076830752 /nfs/dbraw/zinc/83/07/52/1076830752.db2.gz XDHAMQMNYJPEFD-UHFFFAOYSA-N 1 0 419.525 2.425 20 30 HEEDRO C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccco2)[NH+](CC)CC)cc1 ZINC000742402854 1076838030 /nfs/dbraw/zinc/83/80/30/1076838030.db2.gz HKRYTEXYAXFVHX-SFHVURJKSA-N 1 0 403.504 2.004 20 30 HEEDRO C[C@H](CC(=O)N(C)CC[N@H+](C)C1CCCCC1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742592601 1076854338 /nfs/dbraw/zinc/85/43/38/1076854338.db2.gz SYSRWFWGUUKONV-MRXNPFEDSA-N 1 0 420.579 2.227 20 30 HEEDRO C=CCNC(=O)NC(=O)[C@H](C)[NH+]1CCC([C@H]2CCCN2C(=O)OC(C)(C)C)CC1 ZINC000742614326 1076856468 /nfs/dbraw/zinc/85/64/68/1076856468.db2.gz GEOVPDJCGWDTHQ-DOTOQJQBSA-N 1 0 408.543 2.498 20 30 HEEDRO CC[NH+](CC)[C@H]1CCN(C(=O)CCCCC/N=C2/NS(=O)(=O)c3ccccc32)C1 ZINC000742900599 1076894720 /nfs/dbraw/zinc/89/47/20/1076894720.db2.gz BPPBBSPOGMSSLU-KRWDZBQOSA-N 1 0 420.579 2.228 20 30 HEEDRO C[C@@H]1C[C@H](NC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)CC[N@@H+]1C ZINC000743113308 1076960951 /nfs/dbraw/zinc/96/09/51/1076960951.db2.gz CJWHXSLZMXWBDW-XSAZEUPQSA-N 1 0 407.540 2.104 20 30 HEEDRO COc1ccc(N2CC[NH+](CCCNC(=O)Nc3ccn(CCC#N)n3)CC2)cc1 ZINC000743169646 1076986251 /nfs/dbraw/zinc/98/62/51/1076986251.db2.gz YZMXGXKXKVKNMO-UHFFFAOYSA-N 1 0 411.510 2.139 20 30 HEEDRO CC(C)[N@@H+]1CC[C@@H](CNC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)C1 ZINC000743359757 1077031735 /nfs/dbraw/zinc/03/17/35/1077031735.db2.gz WJUFBIMSIBLUMD-CULCSUMMSA-N 1 0 421.567 2.351 20 30 HEEDRO C#CCCN1C(=O)[C@@H](CC(=O)NCC[NH+](C)C)SC1=Nc1cccc(OCC)c1 ZINC000743735101 1077104644 /nfs/dbraw/zinc/10/46/44/1077104644.db2.gz DGDSPSQHSATNKJ-GOSISDBHSA-N 1 0 416.547 2.108 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)NCc1ccccc1OCC[NH+](C)C ZINC000743900457 1077212802 /nfs/dbraw/zinc/21/28/02/1077212802.db2.gz YXYLHOXMNKHYKK-UHFFFAOYSA-N 1 0 413.449 2.033 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)NC[C@H]1CC[N@H+](CCc2ccccc2)C1 ZINC000743905151 1077218437 /nfs/dbraw/zinc/21/84/37/1077218437.db2.gz DBAQNWJJBKDKJZ-LJQANCHMSA-N 1 0 423.488 2.457 20 30 HEEDRO C[C@H]1Cc2ccccc2N1C(=O)CO[NH+]=C(N)c1ccc(N2CCC(O)CC2)cc1 ZINC000744446391 1077398332 /nfs/dbraw/zinc/39/83/32/1077398332.db2.gz XINVFPMYKXAGSG-INIZCTEOSA-N 1 0 408.502 2.262 20 30 HEEDRO CC(C)[C@H](Oc1ccccc1C#N)C(=O)OCC(=O)NC1CC[NH+](C(C)C)CC1 ZINC000744840316 1077602392 /nfs/dbraw/zinc/60/23/92/1077602392.db2.gz HWMNWRCTDYQFIM-NRFANRHFSA-N 1 0 401.507 2.494 20 30 HEEDRO C=CCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccccc1OCC[N@@H+]1CCCC[C@@H]1C ZINC000744993336 1077698098 /nfs/dbraw/zinc/69/80/98/1077698098.db2.gz JIOLWFRLOFUUGY-IRXDYDNUSA-N 1 0 417.506 2.497 20 30 HEEDRO N#Cc1c2c(n(C[C@H]3CCCO3)c1NC(=O)C[NH2+][C@@H](CCO)C1CC1)CCCC2 ZINC000771800410 1079513176 /nfs/dbraw/zinc/51/31/76/1079513176.db2.gz OAEIMTRUYXUUNT-APWZRJJASA-N 1 0 400.523 2.107 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N(C)Cc2cc(Br)cs2)CC1 ZINC000772114574 1079714514 /nfs/dbraw/zinc/71/45/14/1079714514.db2.gz QHKFGKOVYWOKSO-UHFFFAOYSA-N 1 0 413.337 2.357 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)O[C@@H](C)C(=O)Nc2sc(C)cc2C(=O)OCC)CC1 ZINC000772115955 1079716199 /nfs/dbraw/zinc/71/61/99/1079716199.db2.gz KWAJOGIFUOVIFM-AWEZNQCLSA-N 1 0 406.504 2.449 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)O[C@@H](C)C(=O)N[C@H](C)c2cc(OC)ccc2OC)CC1 ZINC000772121465 1079717305 /nfs/dbraw/zinc/71/73/05/1079717305.db2.gz MXGHVGYUFFTUTM-CVEARBPZSA-N 1 0 402.491 2.158 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)O[C@H](C)C(=O)N[C@@H](C)c2cc(OC)ccc2OC)CC1 ZINC000772121504 1079717845 /nfs/dbraw/zinc/71/78/45/1079717845.db2.gz MXGHVGYUFFTUTM-JKSUJKDBSA-N 1 0 402.491 2.158 20 30 HEEDRO C[NH+](C)CCc1ccc(CNC(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)cc1 ZINC000786248425 1080487738 /nfs/dbraw/zinc/48/77/38/1080487738.db2.gz VJRKTWZJBWEFOO-MOPGFXCFSA-N 1 0 415.538 2.349 20 30 HEEDRO CCC[NH+]1CCN(c2ccc(NC(=O)C(=O)N3CC[C@@](F)(C#N)C3)cc2Cl)CC1 ZINC000786439457 1080603127 /nfs/dbraw/zinc/60/31/27/1080603127.db2.gz GAGVJDUQYRRIGI-HXUWFJFHSA-N 1 0 421.904 2.275 20 30 HEEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCC[N@H+](C)Cc1ccc(F)cc1 ZINC000769113019 1080939576 /nfs/dbraw/zinc/93/95/76/1080939576.db2.gz GSRQUMJFOAAOJN-OAHLLOKOSA-N 1 0 419.478 2.039 20 30 HEEDRO C#CCNC(=O)C1CCN(C(=O)NC[C@@H](c2cccc(C(F)(F)F)c2)[NH+](C)C)CC1 ZINC000769536351 1081114592 /nfs/dbraw/zinc/11/45/92/1081114592.db2.gz VHFSHLRJXUEFCI-SFHVURJKSA-N 1 0 424.467 2.479 20 30 HEEDRO C=CCS(=O)(=O)CC[NH2+]Cc1cc(Br)cc(Br)c1N ZINC000769552940 1081122905 /nfs/dbraw/zinc/12/29/05/1081122905.db2.gz VGSAJANHVYFCGR-UHFFFAOYSA-N 1 0 412.147 2.484 20 30 HEEDRO CNC(=O)C[N@@H+]1CCCC12CCN(c1ccc([C@H](C#N)c3ccccc3F)nn1)CC2 ZINC001164687309 719727244 /nfs/dbraw/zinc/72/72/44/719727244.db2.gz VVRFHBISYMXIDV-GOSISDBHSA-N 1 0 422.508 2.452 20 30 HEEDRO Cc1nc(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)c(Cl)cc1C#N ZINC001164717818 720205642 /nfs/dbraw/zinc/20/56/42/720205642.db2.gz IVDJNXUEEYKCMN-SFHVURJKSA-N 1 0 415.929 2.260 20 30 HEEDRO Cn1nnc2c1CCN(c1ncc3c(c1C#N)CCCC3)[C@H]2COCC[NH+]1CCCC1 ZINC001164719750 720205975 /nfs/dbraw/zinc/20/59/75/720205975.db2.gz TXNZCRMXTSHASV-NRFANRHFSA-N 1 0 421.549 2.177 20 30 HEEDRO Cc1nc(Cl)nc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c1C#N ZINC001164746242 720830238 /nfs/dbraw/zinc/83/02/38/720830238.db2.gz YQLFMZXGWQVYOA-SOLBZPMBSA-N 1 0 412.929 2.281 20 30 HEEDRO COCC[N@@H+]1CCO[C@H]2CN(C(F)(F)c3cnc(Cl)c(C#N)c3)CC[C@@H]2C1 ZINC001164857352 720857124 /nfs/dbraw/zinc/85/71/24/720857124.db2.gz QJRAKNICUYQPFU-CJNGLKHVSA-N 1 0 400.857 2.325 20 30 HEEDRO CCOC(=O)c1cc(C)nc(N2C[C@@H]3C[N@@H+](Cc4cnn(C)c4)CC[C@@H]3C2)c1C#N ZINC001164764279 721100333 /nfs/dbraw/zinc/10/03/33/721100333.db2.gz HDQHSFLOKAKMAJ-MSOLQXFVSA-N 1 0 408.506 2.130 20 30 HEEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(C(F)(F)c2cc(Cl)ncc2C#N)CC3)CC1 ZINC001164799017 721514626 /nfs/dbraw/zinc/51/46/26/721514626.db2.gz VSELNBRBMOOSCJ-UHFFFAOYSA-N 1 0 421.883 2.116 20 30 HEEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(C(F)(F)c2cnc(Cl)cc2C#N)CC3)CC1 ZINC001164797094 721516399 /nfs/dbraw/zinc/51/63/99/721516399.db2.gz GDTKQCVXDNDPQL-UHFFFAOYSA-N 1 0 421.883 2.116 20 30 HEEDRO C#CCNC(=O)C1CCN(C(=O)NC[C@@H]2CCC[N@@H+](C)[C@@H]2c2cccs2)CC1 ZINC000745845528 1078662827 /nfs/dbraw/zinc/66/28/27/1078662827.db2.gz AZTIJAUIOPQOTD-HKUYNNGSSA-N 1 0 402.564 2.302 20 30 HEEDRO C[NH+]1CCC2(CC1)C[C@H](NC(=O)CCNC(=O)C1N=CC=CC1=O)c1ccccc1O2 ZINC000746126328 1078799046 /nfs/dbraw/zinc/79/90/46/1078799046.db2.gz WHPXASXEUSPZFG-NFFVOIMASA-N 1 0 424.501 2.007 20 30 HEEDRO C[NH+]1CCC2(CC1)C[C@@H](NC(=O)CCNC(=O)C1N=CC=CC1=O)c1ccccc1O2 ZINC000746126326 1078799109 /nfs/dbraw/zinc/79/91/09/1078799109.db2.gz WHPXASXEUSPZFG-BFQBXFRASA-N 1 0 424.501 2.007 20 30 HEEDRO O=C(CCNC(=O)C1N=CC=CC1=O)Nc1ccc(CC[NH+]2CCSCC2)cc1 ZINC000746184774 1078812271 /nfs/dbraw/zinc/81/22/71/1078812271.db2.gz ZTFQUUXMQRKTBJ-MRCUWXFGSA-N 1 0 414.531 2.133 20 30 HEEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)O[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000766366476 1078921160 /nfs/dbraw/zinc/92/11/60/1078921160.db2.gz PDIJCVZKXAEBQW-LPHOPBHVSA-N 1 0 413.499 2.043 20 30 HEEDRO Cc1ncn(-c2ccccc2COC(=O)ON2C(=O)CCC2=O)c1CSCC[NH3+] ZINC001168790193 1078987017 /nfs/dbraw/zinc/98/70/17/1078987017.db2.gz CQQIOEFNNMTTQJ-UHFFFAOYSA-N 1 0 418.475 2.090 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1 ZINC000770800796 1079023889 /nfs/dbraw/zinc/02/38/89/1079023889.db2.gz AADKMXJEWFUQEK-INIZCTEOSA-N 1 0 412.577 2.352 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1 ZINC000770807808 1079028656 /nfs/dbraw/zinc/02/86/56/1079028656.db2.gz OPZBWOHVYJYEMK-CQSZACIVSA-N 1 0 400.928 2.481 20 30 HEEDRO CN(CCC1CCN(c2cc[nH+]cc2)CC1)C(=O)CCNC(=O)C1N=CC=CC1=O ZINC000771251658 1079243296 /nfs/dbraw/zinc/24/32/96/1079243296.db2.gz GUVUAVDFIZRLQI-DQRAZIAOSA-N 1 0 411.506 2.063 20 30 HEEDRO CC[C@@H](C#N)Oc1cc(CNC(=O)N[C@@H](C)CC[NH+]2CCN(C)CC2)ccc1OC ZINC000771321645 1079286197 /nfs/dbraw/zinc/28/61/97/1079286197.db2.gz ORSBUAABSCHBAK-HKUYNNGSSA-N 1 0 417.554 2.201 20 30 HEEDRO CN(CCC#N)C(=O)CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC000771441538 1079345977 /nfs/dbraw/zinc/34/59/77/1079345977.db2.gz BMCJQIJLPCCLLJ-UHFFFAOYSA-N 1 0 413.400 2.498 20 30 HEEDRO C[NH+](C)CCOc1ccccc1N1CCN(C(=O)c2ccccc2OCC#N)CC1 ZINC000737729628 1075927356 /nfs/dbraw/zinc/92/73/56/1075927356.db2.gz ZLIWHOZWYLGBOX-UHFFFAOYSA-N 1 0 408.502 2.492 20 30 HEEDRO C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C)cc2OCC[NH+](C)C)cc1 ZINC000737981943 1075944821 /nfs/dbraw/zinc/94/48/21/1075944821.db2.gz ZHBRPTXCUUWDMA-UHFFFAOYSA-N 1 0 415.515 2.099 20 30 HEEDRO C[N@@H+](CCC(=O)Nc1cccc(C#N)c1)CCN1CCN(C(=O)OC(C)(C)C)CC1 ZINC000738326287 1075990576 /nfs/dbraw/zinc/99/05/76/1075990576.db2.gz IJHMZXYKOKZYIZ-UHFFFAOYSA-N 1 0 415.538 2.371 20 30 HEEDRO CN(CCN1CC[NH+](Cc2ccccc2)CC1)C(=O)Cc1cccc(OCC#N)c1 ZINC000804343919 1079501611 /nfs/dbraw/zinc/50/16/11/1079501611.db2.gz CYOUZYAOOGMCJJ-UHFFFAOYSA-N 1 0 406.530 2.408 20 30 HEEDRO COCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(C)c(F)c1 ZINC000741453557 1076538318 /nfs/dbraw/zinc/53/83/18/1076538318.db2.gz FBRLNOVJQZFBOT-KRWDZBQOSA-N 1 0 424.542 2.170 20 30 HEEDRO C#CCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1F ZINC000741453694 1076538418 /nfs/dbraw/zinc/53/84/18/1076538418.db2.gz VYFOCVFUBDGMNP-KRWDZBQOSA-N 1 0 404.511 2.239 20 30 HEEDRO CC(=NNC(=S)NCCC[NH+](C)C)c1ccc(S(=O)(=O)CC(F)(F)F)cc1 ZINC000741763327 1076617777 /nfs/dbraw/zinc/61/77/77/1076617777.db2.gz HRFBOKNBTISYCQ-UHFFFAOYSA-N 1 0 424.514 2.162 20 30 HEEDRO CN(C[C@@H]1CCC[N@H+](C)C1)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1 ZINC000743113694 1076960927 /nfs/dbraw/zinc/96/09/27/1076960927.db2.gz HSIFFUQWQXDNOY-UFIXSJTLSA-N 1 0 421.567 2.305 20 30 HEEDRO CN(C[C@H]1CCC[N@H+](C)C1)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1 ZINC000743113695 1076961238 /nfs/dbraw/zinc/96/12/38/1076961238.db2.gz HSIFFUQWQXDNOY-VFOOBRQFSA-N 1 0 421.567 2.305 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000743885168 1077175773 /nfs/dbraw/zinc/17/57/73/1077175773.db2.gz SZHCKKPRFGDCBC-UHFFFAOYSA-N 1 0 409.461 2.341 20 30 HEEDRO N#CCCCOc1cccc(NC(=O)C(=O)NC2CC[NH+](C[C@H]3CCCO3)CC2)c1 ZINC000743945676 1077239261 /nfs/dbraw/zinc/23/92/61/1077239261.db2.gz DTJFZCWDAQSCGI-HXUWFJFHSA-N 1 0 414.506 2.067 20 30 HEEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)c(F)c2)CC1 ZINC000743946247 1077276343 /nfs/dbraw/zinc/27/63/43/1077276343.db2.gz IHZRZMSTTVYGPZ-HOTGVXAUSA-N 1 0 418.513 2.144 20 30 HEEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(-n3cnc4ccccc43)nc2)CC1 ZINC000743946188 1077276590 /nfs/dbraw/zinc/27/65/90/1077276590.db2.gz GJHXYFHADOIYEJ-UHFFFAOYSA-N 1 0 404.474 2.126 20 30 HEEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(NC(=O)OC(C)(C)C)nc2)CC1 ZINC000743947252 1077277143 /nfs/dbraw/zinc/27/71/43/1077277143.db2.gz VUQIEUFLVFZNTC-UHFFFAOYSA-N 1 0 403.483 2.134 20 30 HEEDRO CC(=O)N1C[C@@H](C(=O)N(CC[NH+](C)C)Cc2cccc(C#N)c2)Oc2ccccc21 ZINC000744098420 1077322519 /nfs/dbraw/zinc/32/25/19/1077322519.db2.gz IMAIGLYRIKPFJE-QFIPXVFZSA-N 1 0 406.486 2.263 20 30 HEEDRO CO[C@H](CN1C(=O)[C@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccccc1)C(C)C ZINC000744430409 1077391516 /nfs/dbraw/zinc/39/15/16/1077391516.db2.gz YUDANBNGEIVXFO-MSOLQXFVSA-N 1 0 420.579 2.357 20 30 HEEDRO N#Cc1ccc(-c2nnc(CO[NH+]=C(N)c3ccc(N4CCC(O)CC4)cc3)o2)cc1 ZINC000744442718 1077396616 /nfs/dbraw/zinc/39/66/16/1077396616.db2.gz IXHIUJKYRNKSIY-UHFFFAOYSA-N 1 0 418.457 2.406 20 30 HEEDRO COc1cc(C#N)ccc1OCCO[NH+]=C(N)c1ccc(N2CCC(O)CC2)cc1 ZINC000744443455 1077397341 /nfs/dbraw/zinc/39/73/41/1077397341.db2.gz YKGRANQLGAKMGU-UHFFFAOYSA-N 1 0 410.474 2.244 20 30 HEEDRO COC(=O)C1=NOC2(C1)CC[NH+](Cc1cc(=O)n3c4ccccc4[nH]c3c1C#N)CC2 ZINC000771787009 1079506903 /nfs/dbraw/zinc/50/69/03/1079506903.db2.gz XGNPNTIUFWCIEA-HNNXBMFYSA-N 1 0 419.441 2.008 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N2CCC[C@H]2c2cc(OC)ccc2OC)CC1 ZINC000772109298 1079712930 /nfs/dbraw/zinc/71/29/30/1079712930.db2.gz AUJWBIMQQSLAIE-FQEVSTJZSA-N 1 0 414.502 2.256 20 30 HEEDRO C=C[C@@H]1CCCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 ZINC000785998222 1080357233 /nfs/dbraw/zinc/35/72/33/1080357233.db2.gz ZOUHBLQASDUUMZ-FVECTHPASA-N 1 0 403.548 2.172 20 30 HEEDRO COc1ccc(CNC(=O)C(=O)NC[C@@H](C(C)C)[NH+]2CCCCCC2)cc1C#N ZINC000786630400 1080724865 /nfs/dbraw/zinc/72/48/65/1080724865.db2.gz XHFUHGJSDCJEGD-IBGZPJMESA-N 1 0 400.523 2.200 20 30 HEEDRO O=C(CCNC(=O)C1N=CC=CC1=O)Nc1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000769313575 1081039526 /nfs/dbraw/zinc/03/95/26/1081039526.db2.gz ZJNOILCKEYMVPM-QURGRASLSA-N 1 0 412.490 2.406 20 30 HEEDRO C=C(C)C[NH+]1CCC(NC(=O)C(F)(F)c2ccc(OCC(=O)N(C)C)cc2)CC1 ZINC000769380149 1081057657 /nfs/dbraw/zinc/05/76/57/1081057657.db2.gz YGIQIKGQOOURLC-UHFFFAOYSA-N 1 0 409.477 2.402 20 30 HEEDRO C=CCn1c(CC[NH+]2CCCCC2)nn(CN2CCCN(CC)C(=O)C2)c1=S ZINC000787233488 1081081700 /nfs/dbraw/zinc/08/17/00/1081081700.db2.gz PHZBQDWMKQCNHZ-UHFFFAOYSA-N 1 0 406.600 2.140 20 30 HEEDRO CCc1nc(C#N)c(N(CC[NH3+])S(=O)(=O)c2cccc3cnccc32)nc1Cl ZINC001170071534 1081094230 /nfs/dbraw/zinc/09/42/30/1081094230.db2.gz UZOVQMGWHLPZBM-UHFFFAOYSA-N 1 0 416.894 2.266 20 30 HEEDRO C[NH+](C)[C@@H](CNC(=O)CCNC(=O)C1N=CC=CC1=O)c1cccc(C(F)(F)F)c1 ZINC000769634612 1081153862 /nfs/dbraw/zinc/15/38/62/1081153862.db2.gz RTUKBCSXLHKIEN-IJYGLTAASA-N 1 0 424.423 2.341 20 30 HEEDRO COCCNC(=O)c1c[nH]nc1[C@H]1CCC[N@H+](Cc2cc3c(c(OC)c2)OCO3)C1 ZINC000328605213 569418017 /nfs/dbraw/zinc/41/80/17/569418017.db2.gz MMPXMOGZWZSKBR-HNNXBMFYSA-N 1 0 416.478 2.478 20 30 HEEDRO N#Cc1cccc(-c2cc(C(F)(F)N3C[C@H]4C[NH2+]C[C@]4(CO)C3)c(Cl)nn2)c1 ZINC001164405807 718854852 /nfs/dbraw/zinc/85/48/52/718854852.db2.gz MNXFDPLQGMMMPV-RDTXWAMCSA-N 1 0 405.836 2.232 20 30 HEEDRO N#Cc1cccc(-c2cc(C(F)(F)N3C[C@@H]4C[NH2+]C[C@]4(CO)C3)c(Cl)nn2)c1 ZINC001164405804 718854919 /nfs/dbraw/zinc/85/49/19/718854919.db2.gz MNXFDPLQGMMMPV-KBXCAEBGSA-N 1 0 405.836 2.232 20 30 HEEDRO COC(=O)[C@H]1C[NH2+]CCN1C(F)(F)c1cc(-c2ccc(C#N)cc2)nnc1Cl ZINC001164630613 719138223 /nfs/dbraw/zinc/13/82/23/719138223.db2.gz JVXPXHLAXRKOGH-OAHLLOKOSA-N 1 0 407.808 2.165 20 30 HEEDRO N#Cc1cc2nc(N3CC[C@@H]4[C@@H](C[C@@H](Cn5cncn5)[N@@H+]4CC4CC4)C3)ccc2[nH]1 ZINC001164742459 720844643 /nfs/dbraw/zinc/84/46/43/720844643.db2.gz GPVFAAWDUVEJNT-DJPFJPOOSA-N 1 0 402.506 2.405 20 30 HEEDRO N#Cc1nccnc1N1CC[C@]2(C1)C[N@H+](CC1CC1)C[C@H]2COCc1cccnc1 ZINC001164755430 720870818 /nfs/dbraw/zinc/87/08/18/720870818.db2.gz WUQFOZCEHVPKFO-NZQKXSOJSA-N 1 0 404.518 2.498 20 30 HEEDRO CCOC(=O)c1cc(C)nc(N2CC[N@@H+]3C[C@H](OCc4cccnc4)C[C@H]3C2)c1C#N ZINC001164866560 721068553 /nfs/dbraw/zinc/06/85/53/721068553.db2.gz FLRWVQXPBVHCKO-RBUKOAKNSA-N 1 0 421.501 2.313 20 30 HEEDRO CSc1nc(Cl)c(C=NO)c(N2C[C@H]3CC[N@H+](Cc4cnn(C)c4)C[C@@H]3C2)n1 ZINC001164764553 721097707 /nfs/dbraw/zinc/09/77/07/721097707.db2.gz ICYNSFSKAMFFLS-ZIAGYGMSSA-N 1 0 421.958 2.352 20 30 HEEDRO N#Cc1c2[nH]c3ccccc3n2c(=O)cc1C[NH2+][C@H]1CCCC[C@H]1N1CCOCC1 ZINC000769801698 1078570275 /nfs/dbraw/zinc/57/02/75/1078570275.db2.gz PXPIXILVSCXULQ-WSTZPKSXSA-N 1 0 405.502 2.457 20 30 HEEDRO CC1CC[NH+]([C@H](CNC(=O)CCNC(=O)C2N=CC=CC2=O)c2ccccc2)CC1 ZINC000746152924 1078807515 /nfs/dbraw/zinc/80/75/15/1078807515.db2.gz NEXVPNHXXWKTGO-VLZBMTSBSA-N 1 0 410.518 2.492 20 30 HEEDRO C[C@@H]1C[C@@H](N(C)C(=O)CCNC(=O)C2N=CC=CC2=O)CC[N@@H+]1Cc1ccccc1 ZINC000746285245 1078836356 /nfs/dbraw/zinc/83/63/56/1078836356.db2.gz OJILOHAEUIZAIY-YQUZGRDASA-N 1 0 410.518 2.414 20 30 HEEDRO C=CCNS(=O)(=O)c1cc(C(=O)NC[C@@H]2CCC[N@@H+](CC(C)C)C2)ccc1F ZINC000746277818 1078842153 /nfs/dbraw/zinc/84/21/53/1078842153.db2.gz TTYBJKJYCWTLDA-INIZCTEOSA-N 1 0 411.543 2.388 20 30 HEEDRO C[N@@H+]1CCC[C@H](CNC(=O)CCNC(=O)C2N=CC=CC2=O)[C@@H]1c1cccs1 ZINC000746300239 1078847087 /nfs/dbraw/zinc/84/70/87/1078847087.db2.gz MDAYOJGSJMBGSY-NSOYCGIDSA-N 1 0 402.520 2.164 20 30 HEEDRO Cc1cc(NC(=O)C(=O)NC2CC[NH+](CC3CCCCC3)CC2)n(CCC#N)n1 ZINC000746378854 1078883891 /nfs/dbraw/zinc/88/38/91/1078883891.db2.gz FDMCIJIWTPGWDS-UHFFFAOYSA-N 1 0 400.527 2.205 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O ZINC000770793118 1079019257 /nfs/dbraw/zinc/01/92/57/1079019257.db2.gz RNAVLSWYABUNGZ-FUHWJXTLSA-N 1 0 412.486 2.352 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1 ZINC000770803961 1079026107 /nfs/dbraw/zinc/02/61/07/1079026107.db2.gz XELDJYPUZKKJMR-HUUCEWRRSA-N 1 0 400.928 2.284 20 30 HEEDRO C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[NH2+][C@H](C)c1ccc(C#N)cc1 ZINC001169164490 1079172440 /nfs/dbraw/zinc/17/24/40/1079172440.db2.gz VKZRXWCSDUKQRT-HZPDHXFCSA-N 1 0 408.506 2.215 20 30 HEEDRO C[N@H+](CCCNC(=O)C1CCC1)CC(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC001169216146 1079199681 /nfs/dbraw/zinc/19/96/81/1079199681.db2.gz GLVZXBPAMCTGDD-UHFFFAOYSA-N 1 0 409.452 2.411 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2C)CC1 ZINC000740737447 1076221613 /nfs/dbraw/zinc/22/16/13/1076221613.db2.gz NKWVUBBQMQAKLU-UHFFFAOYSA-N 1 0 405.564 2.243 20 30 HEEDRO CC[N@@H+]1CCC(=NNC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H](C)C1 ZINC000741457643 1076535365 /nfs/dbraw/zinc/53/53/65/1076535365.db2.gz OPBJLHKRIIDGFW-AWEZNQCLSA-N 1 0 400.552 2.489 20 30 HEEDRO COCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cccc(C)c1 ZINC000741452880 1076538030 /nfs/dbraw/zinc/53/80/30/1076538030.db2.gz PAVVLBNZFPWFMX-KRWDZBQOSA-N 1 0 406.552 2.031 20 30 HEEDRO O=C(CCNC(=O)C1N=CC=CC1=O)N1CCC[N@H+](CCCc2ccccc2)CC1 ZINC000742249429 1076806094 /nfs/dbraw/zinc/80/60/94/1076806094.db2.gz ROFXPQFWMHVMAX-FCQUAONHSA-N 1 0 410.518 2.070 20 30 HEEDRO C[N@H+](CCN1CCN(S(=O)(=O)c2cccc(F)c2C#N)CC1)Cc1ccccc1 ZINC000742293136 1076819510 /nfs/dbraw/zinc/81/95/10/1076819510.db2.gz LGTUEYJUPDDUAG-UHFFFAOYSA-N 1 0 416.522 2.136 20 30 HEEDRO N#Cc1cc(S(N)(=O)=O)ccc1NCc1ccc(OCC[NH+]2CCCC2)cc1 ZINC000742407740 1076835261 /nfs/dbraw/zinc/83/52/61/1076835261.db2.gz XVUNCVPAVOJPKA-UHFFFAOYSA-N 1 0 400.504 2.292 20 30 HEEDRO CC[NH+](CC)CCC[C@H](C)NC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742567325 1076853996 /nfs/dbraw/zinc/85/39/96/1076853996.db2.gz NGPKCNOOSNPBNX-HOTGVXAUSA-N 1 0 408.568 2.130 20 30 HEEDRO CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CC[C@@H]([NH+](CC)CC)C1 ZINC000742902048 1076895065 /nfs/dbraw/zinc/89/50/65/1076895065.db2.gz VSARPTURGBWBTF-AEFFLSMTSA-N 1 0 420.579 2.227 20 30 HEEDRO CC[NH+](CC)[C@H]1CCN(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)C1 ZINC000743113699 1076961030 /nfs/dbraw/zinc/96/10/30/1076961030.db2.gz HSQILNUXNPPEQA-XENKUQMPSA-N 1 0 421.567 2.447 20 30 HEEDRO C[N@H+](Cc1ccccc1)[C@@H]1CCN(CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)C1 ZINC000743378082 1077044801 /nfs/dbraw/zinc/04/48/01/1077044801.db2.gz VSFYHVIVCUEDFW-QPPBQGQZSA-N 1 0 417.513 2.489 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)CC1 ZINC000743491225 1077060435 /nfs/dbraw/zinc/06/04/35/1077060435.db2.gz CPEVIJUFUQBESL-SFHVURJKSA-N 1 0 417.575 2.325 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CCCCOc2ccc(S(C)(=O)=O)cc2)CC1 ZINC000743492259 1077060659 /nfs/dbraw/zinc/06/06/59/1077060659.db2.gz RIZOTXHBZBNMDA-UHFFFAOYSA-N 1 0 406.548 2.243 20 30 HEEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)Nc2cc(N3CCOC3=O)ccc2C)CC1 ZINC000743903861 1077216667 /nfs/dbraw/zinc/21/66/67/1077216667.db2.gz FTGIRMLFNQVVLC-UHFFFAOYSA-N 1 0 400.479 2.047 20 30 HEEDRO C[NH+](C)CCN(Cc1cccc(C#N)c1)S(=O)(=O)c1cccc(F)c1[N+](=O)[O-] ZINC000744262230 1077353700 /nfs/dbraw/zinc/35/37/00/1077353700.db2.gz XJRJLUDTTNZCBN-UHFFFAOYSA-N 1 0 406.439 2.358 20 30 HEEDRO C[C@@H](NC(=O)CO[NH+]=C(N)c1ccc(N2CCC(O)CC2)cc1)c1ccc(F)cc1 ZINC000744445867 1077397710 /nfs/dbraw/zinc/39/77/10/1077397710.db2.gz IFKGTELYNWZEIW-OAHLLOKOSA-N 1 0 414.481 2.301 20 30 HEEDRO C[NH+](C)CCN(Cc1ccc(F)c(F)c1)C(=O)NCCNc1ccc(C#N)cn1 ZINC000744845054 1077606377 /nfs/dbraw/zinc/60/63/77/1077606377.db2.gz ISOIEAIOKZFEQE-UHFFFAOYSA-N 1 0 402.449 2.417 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)O[C@@H](C)C(=O)N(C)CCOc2ccc(Cl)cc2)CC1 ZINC000772109859 1079712970 /nfs/dbraw/zinc/71/29/70/1079712970.db2.gz NXTIGNQBYOPKIC-INIZCTEOSA-N 1 0 406.910 2.454 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)O[C@@H](C)C(=O)N[C@@H](C)c2cc(OC)ccc2OC)CC1 ZINC000772121481 1079717798 /nfs/dbraw/zinc/71/77/98/1079717798.db2.gz MXGHVGYUFFTUTM-HOTGVXAUSA-N 1 0 402.491 2.158 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)CC1 ZINC000772120991 1079717875 /nfs/dbraw/zinc/71/78/75/1079717875.db2.gz LJGZLPPQZCIMBS-UHFFFAOYSA-N 1 0 418.515 2.240 20 30 HEEDRO CC(C)Oc1ccc(NC(=O)C(=O)NC2CC[NH+](C[C@H]3CCCO3)CC2)cc1C#N ZINC000772477558 1079896263 /nfs/dbraw/zinc/89/62/63/1079896263.db2.gz FDHBJGSNACHQLZ-LJQANCHMSA-N 1 0 414.506 2.044 20 30 HEEDRO COc1ccc(C[NH2+]CCNC(=O)C2N=CC=CC2=O)c(OCc2cccnc2)c1 ZINC000767692735 1080026509 /nfs/dbraw/zinc/02/65/09/1080026509.db2.gz YYWWPQAMHVJMNW-QURGRASLSA-N 1 0 408.458 2.285 20 30 HEEDRO COc1ccc(CNC(=O)C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1C#N ZINC000785573656 1080083092 /nfs/dbraw/zinc/08/30/92/1080083092.db2.gz JYGDPEVYYBTUCI-UHFFFAOYSA-N 1 0 420.513 2.485 20 30 HEEDRO C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)[C@H](c2ccccc2C)[NH+](C)C)cc1 ZINC000785635117 1080147199 /nfs/dbraw/zinc/14/71/99/1080147199.db2.gz KTMCZKSLGUDFLQ-LAUBAEHRSA-N 1 0 413.543 2.328 20 30 HEEDRO C[NH+](C)CCCN(CCC#N)C(=O)C1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H](C1)C2=O ZINC000767877164 1080213914 /nfs/dbraw/zinc/21/39/14/1080213914.db2.gz ZJMGQQGIIXWVRJ-AYHJJNSGSA-N 1 0 420.554 2.143 20 30 HEEDRO COc1ccc([C@H](CNC(=O)COC(=O)c2ccc(C#N)[nH]2)[NH+]2CCCCC2)cc1 ZINC000786081622 1080414399 /nfs/dbraw/zinc/41/43/99/1080414399.db2.gz NALKEZMUSZOLBP-FQEVSTJZSA-N 1 0 410.474 2.395 20 30 HEEDRO CCC[NH+]1CCN(c2ccc(NC(=O)C(=O)N3CC[C@](F)(C#N)C3)cc2Cl)CC1 ZINC000786439456 1080603012 /nfs/dbraw/zinc/60/30/12/1080603012.db2.gz GAGVJDUQYRRIGI-FQEVSTJZSA-N 1 0 421.904 2.275 20 30 HEEDRO C[NH+]1CCC(n2ccc(NC(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C#N)n2)CC1 ZINC000786700290 1080761207 /nfs/dbraw/zinc/76/12/07/1080761207.db2.gz VCKQUNFCIZQRBQ-GDBMZVCRSA-N 1 0 417.514 2.030 20 30 HEEDRO C=CCn1c(CC[NH+]2CCCCC2)nn(CN2CCO[C@@]3(CCOC3)C2)c1=S ZINC000768898112 1080837802 /nfs/dbraw/zinc/83/78/02/1080837802.db2.gz FAFGJBOUHFISLD-FQEVSTJZSA-N 1 0 407.584 2.077 20 30 HEEDRO N#CCOc1ccc(CNC(=O)N[C@@H]2C[N@@H+](Cc3ccccc3)CC[C@@H]2CO)cc1 ZINC000769098999 1080909641 /nfs/dbraw/zinc/90/96/41/1080909641.db2.gz KDDJRPKJTKJGFH-IFMALSPDSA-N 1 0 408.502 2.271 20 30 HEEDRO C=CCn1c(-c2cnccn2)nn(CN2CCO[C@@H]3C[C@@H]([NH+](C)C)CC[C@@H]32)c1=S ZINC000746636430 1081007945 /nfs/dbraw/zinc/00/79/45/1081007945.db2.gz BFZFUEPLLDIUMI-RYQLBKOJSA-N 1 0 415.567 2.198 20 30 HEEDRO C=CCCN(OCc1ccccc1)C(=O)C(=O)NC1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000787107256 1081018325 /nfs/dbraw/zinc/01/83/25/1081018325.db2.gz QWGLLPHEDBXAFM-OAQYLSRUSA-N 1 0 415.534 2.283 20 30 HEEDRO C=CCCN(OCc1ccccc1)C(=O)C(=O)NC1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000787107255 1081018735 /nfs/dbraw/zinc/01/87/35/1081018735.db2.gz QWGLLPHEDBXAFM-NRFANRHFSA-N 1 0 415.534 2.283 20 30 HEEDRO CCN(CC)S(=O)(=O)c1ccc(N=NC2CCOC[C@H]2C[NH+]2CCCCC2)nc1 ZINC000787150781 1081031054 /nfs/dbraw/zinc/03/10/54/1081031054.db2.gz FNECKDIEERMHQI-QGZVFWFLSA-N 1 0 423.583 2.402 20 30 HEEDRO N#Cc1cc(N2CC[N@@H+]3C[C@@H](Oc4cncnc4)C[C@@H]3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001164749938 720802361 /nfs/dbraw/zinc/80/23/61/720802361.db2.gz UVAULAUWNUMHRN-SJORKVTESA-N 1 0 417.429 2.147 20 30 HEEDRO COCC[N@@H+]1CCO[C@H]2CN(C(F)(F)c3nc(Cl)ccc3C#N)CC[C@@H]2C1 ZINC001164853022 720858464 /nfs/dbraw/zinc/85/84/64/720858464.db2.gz GEFKERHKNJUPLQ-CABCVRRESA-N 1 0 400.857 2.325 20 30 HEEDRO N#Cc1cnc(N2CC[C@]3(C2)C[N@H+](CC2CC2)C[C@H]3COCc2cccnc2)cn1 ZINC001164748431 720876291 /nfs/dbraw/zinc/87/62/91/720876291.db2.gz DTDNHBNMQDYTGY-NZQKXSOJSA-N 1 0 404.518 2.498 20 30 HEEDRO CCOC(=O)c1cc(C)nc(N2CC[N@@H+]3C[C@@H](OCc4cccnc4)C[C@@H]3C2)c1C#N ZINC001164866558 721068628 /nfs/dbraw/zinc/06/86/28/721068628.db2.gz FLRWVQXPBVHCKO-MOPGFXCFSA-N 1 0 421.501 2.313 20 30 HEEDRO Cn1cc(C[N@@H+]2CC[C@@H]3CN(c4ccc(C5(C#N)CCOCC5)cn4)C[C@@H]3C2)cn1 ZINC001164761328 721188619 /nfs/dbraw/zinc/18/86/19/721188619.db2.gz AOJVBXYOGILAJL-UXHICEINSA-N 1 0 406.534 2.345 20 30 HEEDRO C[NH+](C)CCOCc1ncn2c1CN(c1ccc(C3(C#N)CCOCC3)cn1)CCC2 ZINC001165002949 722256019 /nfs/dbraw/zinc/25/60/19/722256019.db2.gz YBQDLKCNTNLORS-UHFFFAOYSA-N 1 0 424.549 2.338 20 30 HEEDRO N#C[C@@H](C(=O)CN1CCC(OCC[NH+]2CCCC2)CC1)c1nc2ccccc2c(=O)[nH]1 ZINC000745989390 1078721199 /nfs/dbraw/zinc/72/11/99/1078721199.db2.gz URWSMYJTZRMUEP-IBGZPJMESA-N 1 0 423.517 2.088 20 30 HEEDRO N#C[C@H](C(=O)CN1CCC(OCC[NH+]2CCCC2)CC1)c1nc2ccccc2c(=O)[nH]1 ZINC000745989391 1078721375 /nfs/dbraw/zinc/72/13/75/1078721375.db2.gz URWSMYJTZRMUEP-LJQANCHMSA-N 1 0 423.517 2.088 20 30 HEEDRO C[NH2+]CCCc1[nH]nc(NC(=O)[C@@H]2CCN(C(=O)OCc3ccccc3)C2)c1C#N ZINC000770145706 1078746604 /nfs/dbraw/zinc/74/66/04/1078746604.db2.gz PHNBBVQFNAIEPO-MRXNPFEDSA-N 1 0 410.478 2.031 20 30 HEEDRO CCCCOc1ccccc1C=c1sc(=C(C#N)C#N)n(C2CC[NH+](C)CC2)c1=O ZINC000766391748 1078947246 /nfs/dbraw/zinc/94/72/46/1078947246.db2.gz DLXHPFXZNVMNBB-UHFFFAOYSA-N 1 0 422.554 2.382 20 30 HEEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCCC[N@H+](C)Cc1ccccc1 ZINC000766400768 1078953674 /nfs/dbraw/zinc/95/36/74/1078953674.db2.gz PIEKGOLXNCJEGH-QGZVFWFLSA-N 1 0 415.515 2.290 20 30 HEEDRO CN(Cc1nc2ccccc2c(=O)n1CC#N)C1CC[NH+](CCc2ccccn2)CC1 ZINC000746458527 1079000524 /nfs/dbraw/zinc/00/05/24/1079000524.db2.gz PKAUTUMRQSFPGO-UHFFFAOYSA-N 1 0 416.529 2.454 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)[C@@H](C)NC(=O)c1cc2c(C)nn(C)c2s1 ZINC000770791504 1079017863 /nfs/dbraw/zinc/01/78/63/1079017863.db2.gz JTEZTLPVCKTVKP-UKRRQHHQSA-N 1 0 404.536 2.338 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1cn([C@H]2CCS(=O)(=O)C2)nc1C(C)C ZINC000770804111 1079026112 /nfs/dbraw/zinc/02/61/12/1079026112.db2.gz AQKDVZWOKHIUIA-SJORKVTESA-N 1 0 409.552 2.257 20 30 HEEDRO C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CC[N@@H+](Cc3cccc(C)c3)C2)c1 ZINC001169148401 1079165988 /nfs/dbraw/zinc/16/59/88/1079165988.db2.gz FHUFYOJSVRJQEN-HXUWFJFHSA-N 1 0 413.543 2.464 20 30 HEEDRO Cc1ccc(C(=[NH2+])N[C@H](C)CCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc1C ZINC001169197665 1079183022 /nfs/dbraw/zinc/18/30/22/1079183022.db2.gz XATWEKLTBKBBHQ-MRXNPFEDSA-N 1 0 410.522 2.015 20 30 HEEDRO C=CCN1CCN(C)C2(CC[NH+]([C@H]3CCCN(C(=O)c4ccccc4)C3)CC2)C1=O ZINC001169774440 1079394962 /nfs/dbraw/zinc/39/49/62/1079394962.db2.gz XAZKJOQRYAEXNO-NRFANRHFSA-N 1 0 410.562 2.086 20 30 HEEDRO C=CC[C@@H](Nc1nc(C[N@@H+]2CC[C@H](CO)C2)ccc1NC(=O)C(C)(C)C)C(=O)OC ZINC001169836838 1079436988 /nfs/dbraw/zinc/43/69/88/1079436988.db2.gz PSRXRAVRUFUIIA-MAUKXSAKSA-N 1 0 418.538 2.410 20 30 HEEDRO COC(=O)C1=NOC2(C1)CC[NH+]([C@@H](C)C(=O)N(CCC#N)c1ccc(C)cc1)CC2 ZINC000771779995 1079501202 /nfs/dbraw/zinc/50/12/02/1079501202.db2.gz HZIDAJDTWDVYRL-KRWDZBQOSA-N 1 0 412.490 2.414 20 30 HEEDRO COC(=O)C1=NOC2(C1)CC[NH+]([C@H](C)C(=O)N(CCC#N)c1ccc(C)cc1)CC2 ZINC000771779996 1079501311 /nfs/dbraw/zinc/50/13/11/1079501311.db2.gz HZIDAJDTWDVYRL-QGZVFWFLSA-N 1 0 412.490 2.414 20 30 HEEDRO Cc1nnc(-c2cccc(C#N)c2)n1C[NH+]1CCC(C(=O)NCC(F)(F)F)CC1 ZINC000739839889 1076087687 /nfs/dbraw/zinc/08/76/87/1076087687.db2.gz VFOGMJVNEDHLFR-UHFFFAOYSA-N 1 0 406.412 2.473 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)CC1 ZINC000740735358 1076219864 /nfs/dbraw/zinc/21/98/64/1076219864.db2.gz BLDVEWIOAQNVKB-UHFFFAOYSA-N 1 0 412.559 2.331 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)CC1 ZINC000740737477 1076221604 /nfs/dbraw/zinc/22/16/04/1076221604.db2.gz OPJMLKJPYPBGHY-UHFFFAOYSA-N 1 0 403.473 2.421 20 30 HEEDRO CCO[C@@H]1C[C@H](O)C12CC[NH+](Cc1cc(=O)n3c4ccccc4[nH]c3c1C#N)CC2 ZINC000741254583 1076445197 /nfs/dbraw/zinc/44/51/97/1076445197.db2.gz HENOCFOTDGHECZ-LSTHTHJFSA-N 1 0 406.486 2.476 20 30 HEEDRO C#CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cccc(CC)c1 ZINC000741449154 1076532321 /nfs/dbraw/zinc/53/23/21/1076532321.db2.gz KWBGTKHFAMNYNI-GOSISDBHSA-N 1 0 400.548 2.272 20 30 HEEDRO CCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc2c(c1)OCO2 ZINC000741448670 1076532805 /nfs/dbraw/zinc/53/28/05/1076532805.db2.gz CTVKKWOMTYRPMF-QGZVFWFLSA-N 1 0 420.535 2.215 20 30 HEEDRO COCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(C)c(C)c1 ZINC000741452374 1076538085 /nfs/dbraw/zinc/53/80/85/1076538085.db2.gz GFBPPVSEHREYEL-SFHVURJKSA-N 1 0 420.579 2.339 20 30 HEEDRO C[C@@H]1C[N@H+](C)CC[C@@H]1N(C)C(=O)CCCCC/N=C1/NS(=O)(=O)c2ccccc21 ZINC000741705647 1076599554 /nfs/dbraw/zinc/59/95/54/1076599554.db2.gz REWUUNYORRHYJD-AEFFLSMTSA-N 1 0 420.579 2.084 20 30 HEEDRO C#CCCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1 ZINC000742215527 1076800482 /nfs/dbraw/zinc/80/04/82/1076800482.db2.gz YVVSWHXPFZMNGE-GOSISDBHSA-N 1 0 400.548 2.490 20 30 HEEDRO CC(C)[N@@H+](C)CC1CCN(C(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000742585842 1076853607 /nfs/dbraw/zinc/85/36/07/1076853607.db2.gz LZFNQCLABKJPJH-INIZCTEOSA-N 1 0 420.579 2.083 20 30 HEEDRO C=CCNC(=O)NC(=O)[C@@H](C)[NH+]1CCC([C@@H]2CCCN2C(=O)OC(C)(C)C)CC1 ZINC000742614336 1076856484 /nfs/dbraw/zinc/85/64/84/1076856484.db2.gz GEOVPDJCGWDTHQ-WBVHZDCISA-N 1 0 408.543 2.498 20 30 HEEDRO C[C@@H](CC(=O)NCCCCC[NH+]1CCCCC1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742663894 1076861766 /nfs/dbraw/zinc/86/17/66/1076861766.db2.gz JIRYXWCVIWEUII-KRWDZBQOSA-N 1 0 420.579 2.276 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)N2CCN(C(=O)Cc3cccc(Cl)c3)[C@@H](C)C2)CC1 ZINC000742842902 1076886183 /nfs/dbraw/zinc/88/61/83/1076886183.db2.gz ZFWHIUOYDHUZBV-KRWDZBQOSA-N 1 0 401.938 2.287 20 30 HEEDRO C[C@@H]1C[C@@H](N(C)C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)CC[N@@H+]1C ZINC000743109222 1076957752 /nfs/dbraw/zinc/95/77/52/1076957752.db2.gz RLZTZEOHHAGRJW-SDHHDXMRSA-N 1 0 421.567 2.446 20 30 HEEDRO CC[C@@H](C#N)Oc1cc(CNC(=O)Nc2ccn(CC[NH+](C)C)n2)ccc1OC ZINC000743204647 1076995242 /nfs/dbraw/zinc/99/52/42/1076995242.db2.gz UMVUNQDPHHMGFR-INIZCTEOSA-N 1 0 400.483 2.456 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)CC1 ZINC000743492299 1077060688 /nfs/dbraw/zinc/06/06/88/1077060688.db2.gz SQHPLCKKBZWMHU-SFHVURJKSA-N 1 0 407.518 2.019 20 30 HEEDRO CC(N=Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1cccc(OCC[NH+](C)C)c1 ZINC000743526442 1077063505 /nfs/dbraw/zinc/06/35/05/1077063505.db2.gz SIRDTANCWCRGKO-UHFFFAOYSA-N 1 0 421.479 2.019 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)NC[C@H](c1cccc(F)c1)[NH+](C)C ZINC000743877221 1077159911 /nfs/dbraw/zinc/15/99/11/1077159911.db2.gz LXUOMAWNIHLYDA-GOSISDBHSA-N 1 0 401.413 2.334 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)N1CC[NH+](C2CCC(C)CC2)CC1 ZINC000743913322 1077189906 /nfs/dbraw/zinc/18/99/06/1077189906.db2.gz GLTFFTDAPSDAOK-UHFFFAOYSA-N 1 0 401.482 2.499 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)N1CC[NH+](C2CCC(C)CC2)CC1 ZINC000743914698 1077191094 /nfs/dbraw/zinc/19/10/94/1077191094.db2.gz WUTRLWHNFQAKRT-UHFFFAOYSA-N 1 0 401.482 2.499 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)NC[C@H](c1ccc(F)cc1)[NH+](C)C ZINC000743894682 1077204056 /nfs/dbraw/zinc/20/40/56/1077204056.db2.gz VTECTYGLXHIQPH-GOSISDBHSA-N 1 0 401.413 2.334 20 30 HEEDRO N#Cc1ccc(NC(=O)C(=O)NC2CC[NH+](C[C@H]3CCCO3)CC2)cc1C(F)(F)F ZINC000743945144 1077239719 /nfs/dbraw/zinc/23/97/19/1077239719.db2.gz ABXJCFFQLASABZ-MRXNPFEDSA-N 1 0 424.423 2.275 20 30 HEEDRO NC(=[NH+]OCC(=O)Nc1ccc(F)cc1F)c1ccc(N2CCC(O)CC2)cc1 ZINC000744446100 1077397691 /nfs/dbraw/zinc/39/76/91/1077397691.db2.gz OLYJJEMSAGDSCR-UHFFFAOYSA-N 1 0 404.417 2.202 20 30 HEEDRO C=CCN(Cc1cccc(C#N)c1)C(=O)C(=O)Nc1ccccc1N1CC[NH+](C)CC1 ZINC000745296133 1077801659 /nfs/dbraw/zinc/80/16/59/1077801659.db2.gz DYAUHWZDUDTLGS-UHFFFAOYSA-N 1 0 417.513 2.463 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)O[C@@H](C)C(=O)Nc2ccc(C(=O)OC(C)C)cc2)CC1 ZINC000772110599 1079713624 /nfs/dbraw/zinc/71/36/24/1079713624.db2.gz UGHXOKDBSXVWTC-INIZCTEOSA-N 1 0 400.475 2.467 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N[C@H](C)c2ccc(OCC)c(OC)c2)CC1 ZINC000772110395 1079714178 /nfs/dbraw/zinc/71/41/78/1079714178.db2.gz RUJQOEHYGMLGTM-MRXNPFEDSA-N 1 0 402.491 2.160 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000772112801 1079714589 /nfs/dbraw/zinc/71/45/89/1079714589.db2.gz ANHGMOQPIWGJJL-UHFFFAOYSA-N 1 0 413.352 2.441 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N2CCC[C@H]2c2ccc(OC)c(OC)c2)CC1 ZINC000772113392 1079714680 /nfs/dbraw/zinc/71/46/80/1079714680.db2.gz NTTPYNVNKPDZFF-IBGZPJMESA-N 1 0 414.502 2.256 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)NCCOc2cccc(C(F)(F)F)c2)CC1 ZINC000772113262 1079714711 /nfs/dbraw/zinc/71/47/11/1079714711.db2.gz KGLONJRNHADKFU-UHFFFAOYSA-N 1 0 412.408 2.089 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)CC1 ZINC000772114833 1079714772 /nfs/dbraw/zinc/71/47/72/1079714772.db2.gz BRMCBMKBKAPYAW-UHFFFAOYSA-N 1 0 418.515 2.240 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1 ZINC000772116637 1079716036 /nfs/dbraw/zinc/71/60/36/1079716036.db2.gz WGKJMPSINCQGHT-LJQANCHMSA-N 1 0 412.486 2.010 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)OCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1 ZINC000772116636 1079716239 /nfs/dbraw/zinc/71/62/39/1079716239.db2.gz WGKJMPSINCQGHT-IBGZPJMESA-N 1 0 412.486 2.010 20 30 HEEDRO CN1c2ccccc2N(C)C1=C1C(=O)CN(C2CC[NH+]([C@@H]3CCCC[C@@H]3O)CC2)C1=N ZINC000767677915 1080034664 /nfs/dbraw/zinc/03/46/64/1080034664.db2.gz GYUDWEYNFKNYFX-UXHICEINSA-N 1 0 423.561 2.414 20 30 HEEDRO N#Cc1ccc(C2=CC[N@H+](CCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1 ZINC000767742255 1080060926 /nfs/dbraw/zinc/06/09/26/1080060926.db2.gz RXGYHUKTXQAXBH-UHFFFAOYSA-N 1 0 421.501 2.323 20 30 HEEDRO Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CC[NH+](CCCCO)CC2)c1C#N ZINC000746488572 1080086435 /nfs/dbraw/zinc/08/64/35/1080086435.db2.gz KXTKMMCEONAWOH-UHFFFAOYSA-N 1 0 423.561 2.354 20 30 HEEDRO CC(C)(C)C(=O)Nc1ccc(C#N)nc1N1CC[N@@H+]2C[C@@H](Oc3cncnc3)C[C@H]2C1 ZINC001164741108 720737241 /nfs/dbraw/zinc/73/72/41/720737241.db2.gz MCPRUWUURJKHHZ-IRXDYDNUSA-N 1 0 421.505 2.070 20 30 HEEDRO C=CCOc1cc(C)nc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)n1 ZINC001164742655 720830046 /nfs/dbraw/zinc/83/00/46/720830046.db2.gz QGWMWVGPZCIXKV-VAMGGRTRSA-N 1 0 409.538 2.321 20 30 HEEDRO COCC[N@@H+]1CCO[C@H]2CN(c3c(C#N)cnc4cnc(Cl)cc43)CC[C@H]2C1 ZINC001164855858 720839362 /nfs/dbraw/zinc/83/93/62/720839362.db2.gz VGCZWPWYSSGRFJ-KSSFIOAISA-N 1 0 401.898 2.328 20 30 HEEDRO COCC[N@@H+]1CCO[C@@H]2CN(C(F)(F)c3ccc(Cl)nc3C#N)CC[C@@H]2C1 ZINC001164857153 720847556 /nfs/dbraw/zinc/84/75/56/720847556.db2.gz XURBXOLOXREXRP-CZUORRHYSA-N 1 0 400.857 2.325 20 30 HEEDRO COCC[N@@H+]1CCO[C@@H]2CN(c3nc(C#N)ccc3NC(=O)C(C)(C)C)CC[C@@H]2C1 ZINC001164852663 720867657 /nfs/dbraw/zinc/86/76/57/720867657.db2.gz FDNFPHQHDHNYOA-VQIMIIECSA-N 1 0 415.538 2.111 20 30 HEEDRO C[NH+](C)CCNC(=O)c1noc2c1CN(c1nc3c(cc1C#N)CCCC3(C)C)CC2 ZINC001164754382 720970109 /nfs/dbraw/zinc/97/01/09/720970109.db2.gz QMTUBGVVBYVCHV-UHFFFAOYSA-N 1 0 422.533 2.409 20 30 HEEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(C(F)(F)c2cnc(Cl)c(C#N)c2)CC3)CC1 ZINC001164794136 721513854 /nfs/dbraw/zinc/51/38/54/721513854.db2.gz HBYKPXWWDPFTGV-UHFFFAOYSA-N 1 0 421.883 2.116 20 30 HEEDRO N#Cc1nc(Cl)c(N2CCC3(CC2)COCC[N@H+](Cc2ccncc2)C3)nc1C#N ZINC001164962197 722056015 /nfs/dbraw/zinc/05/60/15/722056015.db2.gz BEIMVXZBFNKYMU-UHFFFAOYSA-N 1 0 423.908 2.387 20 30 HEEDRO N#Cc1cc2c(nc1N1CC[C@@H]3C[N@H+](Cc4cccnc4)CCO[C@@H]3C1)CCOC2 ZINC001164983330 722150486 /nfs/dbraw/zinc/15/04/86/722150486.db2.gz UFZGXQXMWFHWSL-XMSQKQJNSA-N 1 0 405.502 2.148 20 30 HEEDRO CC(C)C[N@@H+]1Cc2cccc(NC(=O)C/N=C3/NS(=O)(=O)c4ccccc43)c2C1 ZINC000746506316 1078850067 /nfs/dbraw/zinc/85/00/67/1078850067.db2.gz LKYQMXOASYDUOM-UHFFFAOYSA-N 1 0 412.515 2.335 20 30 HEEDRO C[C@@H]1CC[N@H+](CCOc2ccc(NC(=O)CCNC(=O)C3N=CC=CC3=O)cc2)C1 ZINC000746330894 1078861576 /nfs/dbraw/zinc/86/15/76/1078861576.db2.gz ABXBZNQIIXSXNK-VNRULFPQSA-N 1 0 412.490 2.262 20 30 HEEDRO C[N@H+](Cc1ccccc1CNC(=O)C(=O)Nc1cnn(CC#N)c1)C1CCCCC1 ZINC000746373117 1078880213 /nfs/dbraw/zinc/88/02/13/1078880213.db2.gz WZFPAMCQZCAYJB-UHFFFAOYSA-N 1 0 408.506 2.426 20 30 HEEDRO CCN1C[C@H](C)N(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)C[C@@H]1C ZINC000766364063 1078925471 /nfs/dbraw/zinc/92/54/71/1078925471.db2.gz KLUBMGOOBZJPEW-QHJFLYIHSA-N 1 0 421.567 2.446 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1cc(S(=O)(=O)N2CCC[C@@H](C)C2)cn1C ZINC000770800922 1079023505 /nfs/dbraw/zinc/02/35/05/1079023505.db2.gz CPGNRQCORRYVHP-MSOLQXFVSA-N 1 0 423.579 2.336 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1 ZINC000770801362 1079023548 /nfs/dbraw/zinc/02/35/48/1079023548.db2.gz IMCUUQXXSKVYIL-AWEZNQCLSA-N 1 0 416.927 2.412 20 30 HEEDRO C#CC[NH+]1CCC(c2nc(-c3ccc(S(=O)(=O)NCC(C)C)cc3)no2)CC1 ZINC000770880932 1079059039 /nfs/dbraw/zinc/05/90/39/1079059039.db2.gz POROSVFAFHNPJE-UHFFFAOYSA-N 1 0 402.520 2.484 20 30 HEEDRO C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CC[N@@H+](Cc3cccc(C)c3)C2)cc1 ZINC001169149252 1079166072 /nfs/dbraw/zinc/16/60/72/1079166072.db2.gz IIBHNEKMHLDEAJ-HXUWFJFHSA-N 1 0 413.543 2.464 20 30 HEEDRO CCOC(=O)[C@@H]1CC[C@@H]([NH+]2CCC(NC(=O)Nc3ccc(C#N)cc3)CC2)CO1 ZINC001169421947 1079279732 /nfs/dbraw/zinc/27/97/32/1079279732.db2.gz PERKICKGMLWFAW-MOPGFXCFSA-N 1 0 400.479 2.255 20 30 HEEDRO CC[C@@H](C#N)Oc1cc(CNC(=O)N[C@H](C)CC[NH+]2CCN(C)CC2)ccc1OC ZINC000771321656 1079286181 /nfs/dbraw/zinc/28/61/81/1079286181.db2.gz ORSBUAABSCHBAK-MJGOQNOKSA-N 1 0 417.554 2.201 20 30 HEEDRO C=CCn1c(CC[NH+]2CCCCC2)nn(CN2CCC[C@H](C(=O)OC)C2)c1=S ZINC000738061694 1075962263 /nfs/dbraw/zinc/96/22/63/1075962263.db2.gz QMNGGTLLVTXDMY-KRWDZBQOSA-N 1 0 407.584 2.471 20 30 HEEDRO CCOC(=O)c1cc(C#N)c(C)nc1N1CC[NH+]([C@H]2CCCC3(C2)OCCO3)CC1 ZINC001169954545 1079492211 /nfs/dbraw/zinc/49/22/11/1079492211.db2.gz BZVZJJICVSENJE-SFHVURJKSA-N 1 0 414.506 2.246 20 30 HEEDRO N#C[C@H](c1ccccc1)c1ccc(NC(=O)C(=O)NCCC[NH+]2CCC(O)CC2)cc1 ZINC000740493534 1076172948 /nfs/dbraw/zinc/17/29/48/1076172948.db2.gz FLXVBSGBAYGJMT-JOCHJYFZSA-N 1 0 420.513 2.244 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1 ZINC000740735490 1076219917 /nfs/dbraw/zinc/21/99/17/1076219917.db2.gz HWQGQOIHLRUZMQ-FQEVSTJZSA-N 1 0 412.490 2.112 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2cccnc2S[C@@H](C)C(=O)N2CCCC2)CC1 ZINC000740736225 1076220846 /nfs/dbraw/zinc/22/08/46/1076220846.db2.gz JZSWCYWFUNHZDH-KRWDZBQOSA-N 1 0 414.575 2.402 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2cccnc2S[C@H](C)C(=O)N2CCCC2)CC1 ZINC000740736226 1076220916 /nfs/dbraw/zinc/22/09/16/1076220916.db2.gz JZSWCYWFUNHZDH-QGZVFWFLSA-N 1 0 414.575 2.402 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CC1 ZINC000740737464 1076221573 /nfs/dbraw/zinc/22/15/73/1076221573.db2.gz NZUHYIHGGLKUAJ-UHFFFAOYSA-N 1 0 417.575 2.387 20 30 HEEDRO CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cccc(NC(C)=O)c1 ZINC000741450583 1076537810 /nfs/dbraw/zinc/53/78/10/1076537810.db2.gz XSAZBCONOXGFLX-QGZVFWFLSA-N 1 0 419.551 2.054 20 30 HEEDRO C=CCn1c(=S)n(CN2CC[C@H](C[NH+]3CCOCC3)C2)nc1-c1ccncc1 ZINC000742166344 1076761712 /nfs/dbraw/zinc/76/17/12/1076761712.db2.gz OSIVJQNRNPBQIO-QGZVFWFLSA-N 1 0 400.552 2.274 20 30 HEEDRO C#CCCCN1C(=O)[C@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccccc1C ZINC000742212476 1076799834 /nfs/dbraw/zinc/79/98/34/1076799834.db2.gz QQEDUOYCYFAUDJ-SFHVURJKSA-N 1 0 400.548 2.408 20 30 HEEDRO C#Cc1cccc(NC(=O)CN(C)C(=O)c2cccc(CN3CC[NH+](C)CC3)c2)c1 ZINC000742246248 1076805588 /nfs/dbraw/zinc/80/55/88/1076805588.db2.gz WYFVWRQRMJQNKX-UHFFFAOYSA-N 1 0 404.514 2.126 20 30 HEEDRO O=C(CO[NH+]=Cc1ccc(N2CCOCC2)cc1)NCCOc1cccc(F)c1 ZINC000742352014 1076832775 /nfs/dbraw/zinc/83/27/75/1076832775.db2.gz MCQWBNMUCJYIOO-UHFFFAOYSA-N 1 0 401.438 2.208 20 30 HEEDRO C[C@@H](CC(=O)Nc1ccc(C[NH+](C)C)cc1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742517140 1076849237 /nfs/dbraw/zinc/84/92/37/1076849237.db2.gz BPMCZCONZPBVLM-AWEZNQCLSA-N 1 0 400.504 2.204 20 30 HEEDRO CC(C)CN(C(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21)C1CC[NH+](C)CC1 ZINC000742671321 1076863277 /nfs/dbraw/zinc/86/32/77/1076863277.db2.gz ICLIAMAALJSORW-MRXNPFEDSA-N 1 0 420.579 2.083 20 30 HEEDRO C[N@H+](Cc1ccccc1)[C@@H]1CCN(CN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)C1 ZINC000743378093 1077045088 /nfs/dbraw/zinc/04/50/88/1077045088.db2.gz VSFYHVIVCUEDFW-ZJSXRUAMSA-N 1 0 417.513 2.489 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCCC[C@H]3C)c2)CC1 ZINC000743492569 1077061111 /nfs/dbraw/zinc/06/11/11/1077061111.db2.gz VYKONERSZZALIG-GOSISDBHSA-N 1 0 417.575 2.467 20 30 HEEDRO C#CCNC(=O)C1CC[NH+]([C@H]2CCCN(c3ccc(OC(F)F)cc3)C2=O)CC1 ZINC000743843767 1077148625 /nfs/dbraw/zinc/14/86/25/1077148625.db2.gz UINVNCDHFCOJNP-SFHVURJKSA-N 1 0 405.445 2.245 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)NC[C@@H](c1cccc(F)c1)[NH+](C)C ZINC000743878161 1077161306 /nfs/dbraw/zinc/16/13/06/1077161306.db2.gz ZGUYNPRHNBNKCF-SFHVURJKSA-N 1 0 401.413 2.334 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)N(CC[NH+](C)C)Cc1ccc(C#N)cc1 ZINC000743889419 1077183255 /nfs/dbraw/zinc/18/32/55/1077183255.db2.gz IUEPGISCCJCGDF-UHFFFAOYSA-N 1 0 422.460 2.238 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)N[C@@H]1CC[N@@H+](CCCOCC)C[C@H]1C ZINC000743913873 1077193077 /nfs/dbraw/zinc/19/30/77/1077193077.db2.gz MVXDPHWOFIBVPT-SJLPKXTDSA-N 1 0 419.497 2.029 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)NC[C@H](c1ccc(F)cc1)[NH+](C)C ZINC000743894205 1077205301 /nfs/dbraw/zinc/20/53/01/1077205301.db2.gz MGNRVUCDERIQRY-GOSISDBHSA-N 1 0 401.413 2.334 20 30 HEEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)CC1 ZINC000743946266 1077276322 /nfs/dbraw/zinc/27/63/22/1077276322.db2.gz JDUGERQSBLHEJI-UHFFFAOYSA-N 1 0 404.898 2.172 20 30 HEEDRO NC(=[NH+]OCC(=O)N(Cc1ccccc1)C1CC1)c1ccc(N2CCC(O)CC2)cc1 ZINC000744446164 1077397382 /nfs/dbraw/zinc/39/73/82/1077397382.db2.gz QMSJJOZGVDDRCB-UHFFFAOYSA-N 1 0 422.529 2.476 20 30 HEEDRO NC(=[NH+]OCC(=O)NC[C@@H]1COc2ccccc2O1)c1ccc(N2CCCCC2)cc1 ZINC000744446166 1077397584 /nfs/dbraw/zinc/39/75/84/1077397584.db2.gz QOCDIKLCSHJDDE-LJQANCHMSA-N 1 0 424.501 2.270 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)CC1 ZINC000745371718 1077813308 /nfs/dbraw/zinc/81/33/08/1077813308.db2.gz RLEBEGAYUFDZNS-KRWDZBQOSA-N 1 0 403.548 2.391 20 30 HEEDRO C[NH+](C)CC(C)(C)Cn1c(=O)c(=Cc2cscc2Cl)sc1=C(C#N)C#N ZINC000771916360 1079588386 /nfs/dbraw/zinc/58/83/86/1079588386.db2.gz NIPVUSGBHUBREU-UHFFFAOYSA-N 1 0 406.964 2.239 20 30 HEEDRO CN1c2ccccc2N(C)C1=C1C(=N)N(C2CC[NH+]([C@@H]3CCCC[C@H]3O)CC2)CC1=O ZINC000767677918 1080034633 /nfs/dbraw/zinc/03/46/33/1080034633.db2.gz GYUDWEYNFKNYFX-WOJBJXKFSA-N 1 0 423.561 2.414 20 30 HEEDRO C=C(Br)CNC(=O)C(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000785559785 1080058101 /nfs/dbraw/zinc/05/81/01/1080058101.db2.gz FZKUTIUJZFTPDM-UHFFFAOYSA-N 1 0 414.731 2.445 20 30 HEEDRO CCN(C[C@H](C)C#N)C(=O)COC(=O)c1ccc(C[NH+]2CCC(CO)CC2)cc1 ZINC000785710335 1080218152 /nfs/dbraw/zinc/21/81/52/1080218152.db2.gz PDXRPSUUSQCKAT-QGZVFWFLSA-N 1 0 401.507 2.056 20 30 HEEDRO Cc1cc(NC(=O)C(=O)NC2CC[NH+](CC3CCCCC3)CC2)nn1CCC#N ZINC000768054052 1080296569 /nfs/dbraw/zinc/29/65/69/1080296569.db2.gz FFSFLCCDQDGEQB-UHFFFAOYSA-N 1 0 400.527 2.205 20 30 HEEDRO CN(CCCC[NH+](C)C)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1 ZINC000786098123 1080394143 /nfs/dbraw/zinc/39/41/43/1080394143.db2.gz GJVNDDBOCREULQ-DYTRJAOYSA-N 1 0 409.556 2.305 20 30 HEEDRO C[NH+](C)CC(C)(C)Cn1c(=O)c(=Cc2coc3ccccc23)sc1=C(C#N)C#N ZINC000746600510 1080793281 /nfs/dbraw/zinc/79/32/81/1080793281.db2.gz PLSPNZJMBAUOAO-UHFFFAOYSA-N 1 0 406.511 2.270 20 30 HEEDRO C=CCn1c(CC[NH+]2CCCCC2)nn(CN2CC[C@H](C(=O)OC)[C@@H]2C)c1=S ZINC000787237395 1081084316 /nfs/dbraw/zinc/08/43/16/1081084316.db2.gz FZOOMELGUICIIG-IRXDYDNUSA-N 1 0 407.584 2.469 20 30 HEEDRO N#Cc1cccc(-c2cc(C(F)(F)N3CCN4CC[NH2+]C[C@H]4C3)c(Cl)nn2)c1 ZINC001164400479 718844142 /nfs/dbraw/zinc/84/41/42/718844142.db2.gz YCTUCTOXKALOJO-HNNXBMFYSA-N 1 0 404.852 2.307 20 30 HEEDRO N#Cc1c(Cl)nc(Cl)cc1C(F)(F)N1CCCO[C@]2(C[NH2+]CCOC2)C1 ZINC001164421885 718913068 /nfs/dbraw/zinc/91/30/68/718913068.db2.gz VLJWRSPRLHMQSB-OAHLLOKOSA-N 1 0 407.248 2.390 20 30 HEEDRO Cn1nnc2c1CCN(c1ncc(CC#N)cc1Cl)[C@H]2COCC[NH+]1CCCC1 ZINC001164716009 720202031 /nfs/dbraw/zinc/20/20/31/720202031.db2.gz OBGKWGUMCFCNRN-SFHVURJKSA-N 1 0 415.929 2.146 20 30 HEEDRO COc1nc(N2CC[C@@H]3[C@H]2CCC(=O)N3CC2CC[NH+](C)CC2)c(F)cc1C#N ZINC001164831320 720335558 /nfs/dbraw/zinc/33/55/58/720335558.db2.gz QVAMZGIESSGSAP-QZTJIDSGSA-N 1 0 401.486 2.012 20 30 HEEDRO Cc1nc(Cl)nc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c1C#N ZINC001164746244 720829978 /nfs/dbraw/zinc/82/99/78/720829978.db2.gz YQLFMZXGWQVYOA-XYJFISCASA-N 1 0 412.929 2.281 20 30 HEEDRO N#Cc1cnc2cc[nH]c(N3CC[C@@H]4[C@@H](C[C@H](Cn5cncn5)[N@@H+]4CC4CC4)C3)c1-2 ZINC001164750994 720842454 /nfs/dbraw/zinc/84/24/54/720842454.db2.gz XOFWUSIILUPRGI-ILZDJORESA-N 1 0 402.506 2.405 20 30 HEEDRO COC(=O)c1cc(C#N)cnc1N1CCC2(CC1)COCC[N@H+](Cc1ccncc1)C2 ZINC001164963717 722061237 /nfs/dbraw/zinc/06/12/37/722061237.db2.gz CGDYLDUUUVBHAO-UHFFFAOYSA-N 1 0 421.501 2.254 20 30 HEEDRO C#CCNC(=O)C1CCN(C(=O)NC[C@H]2CCC[N@@H+](C)[C@@H]2c2cccs2)CC1 ZINC000745845536 1078662793 /nfs/dbraw/zinc/66/27/93/1078662793.db2.gz AZTIJAUIOPQOTD-MJGOQNOKSA-N 1 0 402.564 2.302 20 30 HEEDRO C#CCNC(=O)C1CCN(C(=O)NC[C@H]2CCC[N@@H+](C)[C@H]2c2cccs2)CC1 ZINC000745845533 1078662886 /nfs/dbraw/zinc/66/28/86/1078662886.db2.gz AZTIJAUIOPQOTD-IEBWSBKVSA-N 1 0 402.564 2.302 20 30 HEEDRO CC1CC[NH+]([C@@H](CNC(=O)CCNC(=O)C2N=CC=CC2=O)c2ccccc2)CC1 ZINC000746152922 1078807470 /nfs/dbraw/zinc/80/74/70/1078807470.db2.gz NEXVPNHXXWKTGO-CWJYSFMFSA-N 1 0 410.518 2.492 20 30 HEEDRO C[NH+](C)Cc1ccc(-c2ccccc2CNC(=O)C(=O)Nc2cnn(CC#N)c2)cc1 ZINC000746354279 1078872168 /nfs/dbraw/zinc/87/21/68/1078872168.db2.gz RDALFONHSUKLFT-UHFFFAOYSA-N 1 0 416.485 2.390 20 30 HEEDRO CC[NH+](CC)CC#C[C@@H](C)OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C)s1 ZINC000770791647 1079018976 /nfs/dbraw/zinc/01/89/76/1079018976.db2.gz LVALGWYGSSYYRQ-NVXWUHKLSA-N 1 0 412.577 2.487 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000770801911 1079024531 /nfs/dbraw/zinc/02/45/31/1079024531.db2.gz KCJAAGQRXWYKIN-DLBZAZTESA-N 1 0 400.475 2.088 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1 ZINC000770804091 1079026084 /nfs/dbraw/zinc/02/60/84/1079026084.db2.gz ZZVCFWXLSWQVAI-KRWDZBQOSA-N 1 0 422.547 2.370 20 30 HEEDRO CC[NH+](CC)CC#C[C@H](C)OC(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O ZINC000770804113 1079026128 /nfs/dbraw/zinc/02/61/28/1079026128.db2.gz ASMAALLBPXQNSY-HYFFOGBASA-N 1 0 405.539 2.400 20 30 HEEDRO C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[NH2+]C12CCC(C#N)(CC1)CC2 ZINC001169177238 1079191128 /nfs/dbraw/zinc/19/11/28/1079191128.db2.gz QSFJJMXKWGOVJC-NYYVNYEXSA-N 1 0 412.538 2.199 20 30 HEEDRO CC[C@H](C#N)Oc1cc(CNC(=O)N[C@@H](C)CC[NH+]2CCN(C)CC2)ccc1OC ZINC000771321661 1079285971 /nfs/dbraw/zinc/28/59/71/1079285971.db2.gz ORSBUAABSCHBAK-PKOBYXMFSA-N 1 0 417.554 2.201 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)N2CCN(C(=O)[C@H](C)Oc3ccc(C)cc3C)CC2)CC1 ZINC000737644353 1075916351 /nfs/dbraw/zinc/91/63/51/1075916351.db2.gz HMUHKKMUPKCYID-FQEVSTJZSA-N 1 0 411.546 2.087 20 30 HEEDRO C[NH+](C)CCOc1ccccc1N1CCN(C(=O)Cc2ccc(OCC#N)cc2)CC1 ZINC000737727383 1075926065 /nfs/dbraw/zinc/92/60/65/1075926065.db2.gz FPVMLCYJEFTUAF-UHFFFAOYSA-N 1 0 422.529 2.421 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)Nc2cc(S(=O)(=O)NC(C)(C)C)ccc2OC)CC1 ZINC000739597649 1076064892 /nfs/dbraw/zinc/06/48/92/1076064892.db2.gz BBAMJHOUIFBGIN-UHFFFAOYSA-N 1 0 407.536 2.056 20 30 HEEDRO C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc3ccn(CC[NH+](C)C)c3c2)c1 ZINC000740724360 1076217150 /nfs/dbraw/zinc/21/71/50/1076217150.db2.gz BGYZBYZNUMBIOW-UHFFFAOYSA-N 1 0 424.526 2.367 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CCc2ccc(S(=O)(=O)N(CC)CC)cc2)CC1 ZINC000740737580 1076222084 /nfs/dbraw/zinc/22/20/84/1076222084.db2.gz RICJQIYKZDQCIR-UHFFFAOYSA-N 1 0 419.591 2.254 20 30 HEEDRO COc1cc(C#N)ccc1OCC[N@H+](C)CCN1CCN(C(=O)OC(C)(C)C)CC1 ZINC000740878490 1076279371 /nfs/dbraw/zinc/27/93/71/1076279371.db2.gz IUCDTQZSWLXWJA-UHFFFAOYSA-N 1 0 418.538 2.430 20 30 HEEDRO C#CCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccccc1OC ZINC000741449178 1076532348 /nfs/dbraw/zinc/53/23/48/1076532348.db2.gz LHMUSYFJNZOUIJ-GOSISDBHSA-N 1 0 416.547 2.108 20 30 HEEDRO C#CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cccc(C)c1C ZINC000741458006 1076535335 /nfs/dbraw/zinc/53/53/35/1076535335.db2.gz VFFGXHNQUONYCD-GOSISDBHSA-N 1 0 400.548 2.326 20 30 HEEDRO C#CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cccc(Cl)c1 ZINC000741458803 1076535552 /nfs/dbraw/zinc/53/55/52/1076535552.db2.gz YIAPRAWLQKDWEA-MRXNPFEDSA-N 1 0 406.939 2.363 20 30 HEEDRO Cc1cc(C(=O)NC2(C#N)CC[NH+](C)CC2)cc(C)c1OCC(=O)N1CCCCC1 ZINC000741689792 1076587611 /nfs/dbraw/zinc/58/76/11/1076587611.db2.gz LSBRPTRGENMMAL-UHFFFAOYSA-N 1 0 412.534 2.413 20 30 HEEDRO C#CCCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1cccc(C#C)c1 ZINC000742214119 1076800258 /nfs/dbraw/zinc/80/02/58/1076800258.db2.gz VKSIBSLZSRLKFC-HXUWFJFHSA-N 1 0 424.570 2.471 20 30 HEEDRO C#CCCCN1C(=O)[C@@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccc(F)cc1 ZINC000742215433 1076800487 /nfs/dbraw/zinc/80/04/87/1076800487.db2.gz XHXWDPXUZNZUJD-QGZVFWFLSA-N 1 0 404.511 2.239 20 30 HEEDRO C[C@@H](CC(=O)NCC(C)(C)[N@@H+]1CCC[C@@H](C)C1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742572639 1076852633 /nfs/dbraw/zinc/85/26/33/1076852633.db2.gz FHSQXIFRACOZIL-CVEARBPZSA-N 1 0 420.579 2.130 20 30 HEEDRO CN(C[C@@H]1CCC[N@H+](C)C1)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1 ZINC000743108713 1076957449 /nfs/dbraw/zinc/95/74/49/1076957449.db2.gz DRGGGOMAIHEMNY-UFIXSJTLSA-N 1 0 421.567 2.305 20 30 HEEDRO C[C@@H]1C[C@H](NC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)CC[N@@H+]1C ZINC000743108958 1076957720 /nfs/dbraw/zinc/95/77/20/1076957720.db2.gz GBZHTPOIXZUNOW-XSAZEUPQSA-N 1 0 407.540 2.104 20 30 HEEDRO CC[NH+](CC)[C@@H]1CCN(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)C1 ZINC000743113696 1076961357 /nfs/dbraw/zinc/96/13/57/1076961357.db2.gz HSQILNUXNPPEQA-LLWUOSFCSA-N 1 0 421.567 2.447 20 30 HEEDRO CC[C@H](C#N)Oc1cc(CNC(=O)Nc2ccn(CC[NH+](C)C)n2)ccc1OC ZINC000743204654 1076995268 /nfs/dbraw/zinc/99/52/68/1076995268.db2.gz UMVUNQDPHHMGFR-MRXNPFEDSA-N 1 0 400.483 2.456 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)NCc1cccc(C(=O)NCC[NH+](C)C)c1 ZINC000743200760 1077004119 /nfs/dbraw/zinc/00/41/19/1077004119.db2.gz NOGOZDMGVRRBDM-UHFFFAOYSA-N 1 0 412.465 2.451 20 30 HEEDRO CN(Cc1ccc(F)cc1)C(=O)CO[NH+]=C(N)c1ccc(N2CCC(O)CC2)cc1 ZINC000744443170 1077396340 /nfs/dbraw/zinc/39/63/40/1077396340.db2.gz ULFOEQPXRPCIMH-UHFFFAOYSA-N 1 0 414.481 2.082 20 30 HEEDRO CC(C)N(CC(F)(F)F)C(=O)CO[NH+]=C(N)c1ccc(N2CCC(O)CC2)cc1 ZINC000744446252 1077397397 /nfs/dbraw/zinc/39/73/97/1077397397.db2.gz VEVMTFCGDHZZAC-UHFFFAOYSA-N 1 0 416.444 2.084 20 30 HEEDRO NC(=[NH+]OCC(=O)NC[C@H]1COc2ccccc2O1)c1ccc(N2CCCCC2)cc1 ZINC000744446165 1077397521 /nfs/dbraw/zinc/39/75/21/1077397521.db2.gz QOCDIKLCSHJDDE-IBGZPJMESA-N 1 0 424.501 2.270 20 30 HEEDRO NC(=[NH+]OCC(=O)Nc1c(F)cccc1F)c1ccc(N2CCC(O)CC2)cc1 ZINC000744445957 1077397615 /nfs/dbraw/zinc/39/76/15/1077397615.db2.gz JVQCOIAZDPUFNL-UHFFFAOYSA-N 1 0 404.417 2.202 20 30 HEEDRO C[NH+](C)CCN(Cc1ccc(F)cc1F)C(=O)NCCNc1ccc(C#N)cn1 ZINC000744845186 1077606197 /nfs/dbraw/zinc/60/61/97/1077606197.db2.gz MBQCSLKZTBVPOC-UHFFFAOYSA-N 1 0 402.449 2.417 20 30 HEEDRO CC(C)(C)OC(=O)N1C[C@@H]([NH2+]Cc2cc(C#N)co2)C[C@H]1C(=O)N1CCSC1 ZINC001170034616 1079565011 /nfs/dbraw/zinc/56/50/11/1079565011.db2.gz KDPCBFWFGHPWKC-HOCLYGCPSA-N 1 0 406.508 2.152 20 30 HEEDRO C[C@@H](CC(=O)N1CCC(CCC[NH+](C)C)CC1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000767129822 1079694484 /nfs/dbraw/zinc/69/44/84/1079694484.db2.gz WWPCHBNCXXUHSW-INIZCTEOSA-N 1 0 420.579 2.084 20 30 HEEDRO C=CCNS(=O)(=O)c1cc(C(=O)N2CCC(CCC[NH+](C)C)CC2)ccc1F ZINC000767129479 1079694741 /nfs/dbraw/zinc/69/47/41/1079694741.db2.gz SUZXXVKBFVPAIS-UHFFFAOYSA-N 1 0 411.543 2.484 20 30 HEEDRO C#CCCN(CN1C(=O)N[C@]2(CCC[N@H+](Cc3ccccc3)C2)C1=O)CC(F)(F)F ZINC000767497839 1079891415 /nfs/dbraw/zinc/89/14/15/1079891415.db2.gz NADJLHNILJCRNO-FQEVSTJZSA-N 1 0 422.451 2.418 20 30 HEEDRO C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)[C@@H](c2ccccc2C)[NH+](C)C)cc1 ZINC000785635119 1080147278 /nfs/dbraw/zinc/14/72/78/1080147278.db2.gz KTMCZKSLGUDFLQ-UWJYYQICSA-N 1 0 413.543 2.328 20 30 HEEDRO CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1ccc(C[NH+]2CCC(CO)CC2)cc1 ZINC000785715699 1080224907 /nfs/dbraw/zinc/22/49/07/1080224907.db2.gz VZHIJAJDTYNIFB-UZUQRXQVSA-N 1 0 415.534 2.491 20 30 HEEDRO CC(C)[NH+]1CCN(c2cccc(NC(=O)CCNC(=O)C3N=CC=CC3=O)c2)CC1 ZINC000767930729 1080228519 /nfs/dbraw/zinc/22/85/19/1080228519.db2.gz HOHDPHMNFMMWDZ-DQRAZIAOSA-N 1 0 411.506 2.072 20 30 HEEDRO COc1ccc([C@@H](CNC(=O)COC(=O)c2ccc(C#N)[nH]2)[NH+]2CCCCC2)cc1 ZINC000786081623 1080414549 /nfs/dbraw/zinc/41/45/49/1080414549.db2.gz NALKEZMUSZOLBP-HXUWFJFHSA-N 1 0 410.474 2.395 20 30 HEEDRO C[NH+](C)CCc1ccc(CNC(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)cc1 ZINC000786248426 1080487659 /nfs/dbraw/zinc/48/76/59/1080487659.db2.gz VJRKTWZJBWEFOO-OALUTQOASA-N 1 0 415.538 2.349 20 30 HEEDRO CCc1nnc(N(CC[NH3+])S(=O)(=O)c2cccc3cnccc32)c(C#N)c1CC ZINC001170065240 1080872641 /nfs/dbraw/zinc/87/26/41/1080872641.db2.gz ABUAMXMKFGHTGS-UHFFFAOYSA-N 1 0 410.503 2.175 20 30 HEEDRO C#CCNS(=O)(=O)c1cccc(C(=O)NCC[C@@H](C)[N@H+](C)Cc2ccccc2)c1 ZINC000746625737 1080949355 /nfs/dbraw/zinc/94/93/55/1080949355.db2.gz SLPMRZCRXZVGCR-GOSISDBHSA-N 1 0 413.543 2.239 20 30 HEEDRO CC(C)NS(=O)(=O)c1ccc(N=NC2CCOC[C@@H]2C[NH+]2CCCCC2)nc1 ZINC000787151352 1081031875 /nfs/dbraw/zinc/03/18/75/1081031875.db2.gz BWXXFQZTPGZSNH-INIZCTEOSA-N 1 0 409.556 2.059 20 30 HEEDRO C[NH+](C)CCCN(CCC#N)C(=O)c1cc([C@@H]2CCN(C(=O)OC(C)(C)C)C2)[nH]n1 ZINC000787198268 1081059126 /nfs/dbraw/zinc/05/91/26/1081059126.db2.gz VDFMIBJCJWDGID-MRXNPFEDSA-N 1 0 418.542 2.442 20 30 HEEDRO CC[NH+](CC)Cc1cccc(CNC(=O)C(=O)NCc2ccc(OC)c(C#N)c2)c1 ZINC000787289107 1081094618 /nfs/dbraw/zinc/09/46/18/1081094618.db2.gz RFLNTAWCLSIKJR-UHFFFAOYSA-N 1 0 408.502 2.341 20 30 HEEDRO CNC(=O)C[N@@H+]1CCCC12CCN(c1ccc([C@@H](C#N)c3ccccc3F)nn1)CC2 ZINC001164687311 719729585 /nfs/dbraw/zinc/72/95/85/719729585.db2.gz VVRFHBISYMXIDV-SFHVURJKSA-N 1 0 422.508 2.452 20 30 HEEDRO N#Cc1nccnc1N1CC[C@]2(C1)C[N@H+](CC1CC1)C[C@@H]2COCc1cccnc1 ZINC001164755429 720870839 /nfs/dbraw/zinc/87/08/39/720870839.db2.gz WUQFOZCEHVPKFO-NFBKMPQASA-N 1 0 404.518 2.498 20 30 HEEDRO Cc1nc(Cl)nc(N2CC[C@@]3(C2)CCC[C@H](C[NH+]2CCN(C)CC2)O3)c1C#N ZINC001164884492 721413389 /nfs/dbraw/zinc/41/33/89/721413389.db2.gz DJKUUTYBYUAYDV-OXQOHEQNSA-N 1 0 404.946 2.076 20 30 HEEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(c2nc(Cl)c(Cl)cc2C#N)CC3)CC1 ZINC001164794055 721513875 /nfs/dbraw/zinc/51/38/75/721513875.db2.gz CZGDXZRJNPMYGW-UHFFFAOYSA-N 1 0 406.321 2.224 20 30 HEEDRO CSc1nc(Cl)c(C#N)c(N2CCCC23CC[NH+](CC(=O)N(C)C)CC3)n1 ZINC001165008796 721729152 /nfs/dbraw/zinc/72/91/52/721729152.db2.gz RBWQRXFYBJQIGD-UHFFFAOYSA-N 1 0 408.959 2.247 20 30 HEEDRO COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CC[C@H]2[C@@H]1CCN2CC[NH+](C)C ZINC001164920828 721871117 /nfs/dbraw/zinc/87/11/17/721871117.db2.gz ASVDHXUELXKGPD-OALUTQOASA-N 1 0 414.626 2.312 20 30 HEEDRO NC(=NOCC(=O)NCc1cccc(Cl)c1)c1ccc(CN2CCOCC2)cc1 ZINC000745450984 1078487404 /nfs/dbraw/zinc/48/74/04/1078487404.db2.gz YZHOJRDPNUYPAW-UHFFFAOYSA-N 1 0 416.909 2.126 20 30 HEEDRO CC(C)[N@@H+]1CCC[C@H](NC(=O)CCCCC/N=C2/NS(=O)(=O)c3ccccc32)C1 ZINC000769656369 1078490916 /nfs/dbraw/zinc/49/09/16/1078490916.db2.gz DSGSJFLGSIAAPJ-KRWDZBQOSA-N 1 0 420.579 2.275 20 30 HEEDRO CC[C@H](C#N)Oc1cccc(CNC(=O)NC[C@@H](C)C[NH+]2CCN(CC)CC2)c1 ZINC000745819831 1078663938 /nfs/dbraw/zinc/66/39/38/1078663938.db2.gz FARNZESWDROGCC-UYAOXDASSA-N 1 0 401.555 2.440 20 30 HEEDRO CC1CC[NH+](CCc2cccc(NC(=O)C(=O)N3CCN(C4CC4)[C@@H](C#N)C3)c2)CC1 ZINC000770014302 1078673229 /nfs/dbraw/zinc/67/32/29/1078673229.db2.gz DHAJXLOLAZNNLU-QFIPXVFZSA-N 1 0 423.561 2.098 20 30 HEEDRO C[NH2+]CCCc1[nH]nc(NC(=O)[C@H]2CCN(C(=O)OCc3ccccc3)C2)c1C#N ZINC000770145705 1078746650 /nfs/dbraw/zinc/74/66/50/1078746650.db2.gz PHNBBVQFNAIEPO-INIZCTEOSA-N 1 0 410.478 2.031 20 30 HEEDRO N#Cc1ccc(C[N@@H+](CCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)C2CC2)cc1 ZINC000746115682 1078803648 /nfs/dbraw/zinc/80/36/48/1078803648.db2.gz XNPXKENXYWKIAF-UHFFFAOYSA-N 1 0 409.490 2.199 20 30 HEEDRO Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC[C@@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000746220839 1078825221 /nfs/dbraw/zinc/82/52/21/1078825221.db2.gz ZIOFBFHOHXNMOB-LJQANCHMSA-N 1 0 404.470 2.399 20 30 HEEDRO C[C@@H]1C[C@H](N(C)C(=O)CCNC(=O)C2N=CC=CC2=O)CC[N@@H+]1Cc1ccccc1 ZINC000746285244 1078836429 /nfs/dbraw/zinc/83/64/29/1078836429.db2.gz OJILOHAEUIZAIY-RPKWCFIFSA-N 1 0 410.518 2.414 20 30 HEEDRO C#C[C@](C)(CC)Nc1cc(C(=O)OC)cc(Oc2cnc(N3CC[NH2+]CC3)nc2)n1 ZINC001169691900 1079372921 /nfs/dbraw/zinc/37/29/21/1079372921.db2.gz HNCSYIBNMIWWMY-OAQYLSRUSA-N 1 0 410.478 2.074 20 30 HEEDRO C[NH+]1CCN(c2ccc(C=NNC(=S)NCc3ccc4c(c3)OCO4)cc2)CC1 ZINC000771555640 1079384178 /nfs/dbraw/zinc/38/41/78/1079384178.db2.gz OEDFZXPVZMFTES-UHFFFAOYSA-N 1 0 411.531 2.165 20 30 HEEDRO C=CC[C@@H](Nc1nc(C[N@@H+]2CC[C@@H](CO)C2)ccc1NC(=O)C(C)(C)C)C(=O)OC ZINC001169836837 1079437144 /nfs/dbraw/zinc/43/71/44/1079437144.db2.gz PSRXRAVRUFUIIA-CRAIPNDOSA-N 1 0 418.538 2.410 20 30 HEEDRO CC(C)(C)OC(=O)N1C[C@@H]([NH2+]Cc2ccc(C#N)o2)C[C@H]1C(=O)N1CCSC1 ZINC001170030222 1079444462 /nfs/dbraw/zinc/44/44/62/1079444462.db2.gz NJKYQTZGBSHWTA-BBRMVZONSA-N 1 0 406.508 2.152 20 30 HEEDRO N#Cc1ccc(CN2C(=O)CN(CN3CCC[N@H+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000738022515 1075952244 /nfs/dbraw/zinc/95/22/44/1075952244.db2.gz JZWHCIZISBBWMH-UHFFFAOYSA-N 1 0 417.513 2.488 20 30 HEEDRO CC[NH+]1CCN(c2ccc(CNS(=O)(=O)c3ccc(C#N)cc3F)cc2F)CC1 ZINC000739958777 1076088189 /nfs/dbraw/zinc/08/81/89/1076088189.db2.gz SKNNFEFAGKITSM-UHFFFAOYSA-N 1 0 420.485 2.457 20 30 HEEDRO N#C[C@@H](c1ccccc1)c1ccc(NC(=O)C(=O)NCCC[NH+]2CCC(O)CC2)cc1 ZINC000740493535 1076172805 /nfs/dbraw/zinc/17/28/05/1076172805.db2.gz FLXVBSGBAYGJMT-QFIPXVFZSA-N 1 0 420.513 2.244 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CSc2nnc(C)n2-c2ccccc2OC)CC1 ZINC000740735681 1076221293 /nfs/dbraw/zinc/22/12/93/1076221293.db2.gz LTNWRYDWBYUPIS-UHFFFAOYSA-N 1 0 413.547 2.280 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)CC1 ZINC000740737764 1076222314 /nfs/dbraw/zinc/22/23/14/1076222314.db2.gz WEJMMJJQYZYSLF-UHFFFAOYSA-N 1 0 421.538 2.218 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2cc(S(=O)(=O)NC(C)(C)C)ccc2C)CC1 ZINC000740737935 1076222397 /nfs/dbraw/zinc/22/23/97/1076222397.db2.gz NRZGTZHPUGDYLD-UHFFFAOYSA-N 1 0 405.564 2.289 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)CC1 ZINC000740737711 1076222469 /nfs/dbraw/zinc/22/24/69/1076222469.db2.gz UKFNTAZZCOWJBI-GOSISDBHSA-N 1 0 417.575 2.467 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)CCN2C(=S)N=NC2c2ccc(OC)cc2)CC1 ZINC000740748401 1076233004 /nfs/dbraw/zinc/23/30/04/1076233004.db2.gz HHPWDAJSUYBFND-UHFFFAOYSA-N 1 0 413.547 2.236 20 30 HEEDRO C#CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(OCC)cc1 ZINC000741459109 1076535251 /nfs/dbraw/zinc/53/52/51/1076535251.db2.gz ZQQNCIBZQJLDEH-GOSISDBHSA-N 1 0 416.547 2.108 20 30 HEEDRO COCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(C)cc1C ZINC000741457245 1076535304 /nfs/dbraw/zinc/53/53/04/1076535304.db2.gz SNBSCMKVMUMLBT-SFHVURJKSA-N 1 0 420.579 2.339 20 30 HEEDRO COCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1c(C)cccc1C ZINC000741452176 1076537816 /nfs/dbraw/zinc/53/78/16/1076537816.db2.gz AHDUTMNXKPQVOB-QGZVFWFLSA-N 1 0 420.579 2.339 20 30 HEEDRO C#CCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)SC1=Nc1ccc(C)c(C)c1 ZINC000741452975 1076538123 /nfs/dbraw/zinc/53/81/23/1076538123.db2.gz QWCXUZUFFSCWBX-GOSISDBHSA-N 1 0 400.548 2.326 20 30 HEEDRO C[C@@H]1C[N@H+](C)CC[C@H]1N(C)C(=O)CCCCC/N=C1/NS(=O)(=O)c2ccccc21 ZINC000741705650 1076599544 /nfs/dbraw/zinc/59/95/44/1076599544.db2.gz REWUUNYORRHYJD-SJLPKXTDSA-N 1 0 420.579 2.084 20 30 HEEDRO C=CCNS(=O)(=O)c1cc(C(=O)N2CC[C@@H](C[NH+]3CCCCC3)C2)ccc1F ZINC000742117307 1076747553 /nfs/dbraw/zinc/74/75/53/1076747553.db2.gz AMVJGWJBGLTFOA-INIZCTEOSA-N 1 0 409.527 2.238 20 30 HEEDRO C#CCCCN1C(=O)[C@@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccc(C)cc1 ZINC000742214924 1076800214 /nfs/dbraw/zinc/80/02/14/1076800214.db2.gz NMPJSVBCEAGEJL-GOSISDBHSA-N 1 0 400.548 2.408 20 30 HEEDRO C[NH+](C)C1CCN(C(=O)CC2CCN(C(=O)COc3cccc(C#N)c3)CC2)CC1 ZINC000742396820 1076834201 /nfs/dbraw/zinc/83/42/01/1076834201.db2.gz HXUSIACGPKWLCQ-UHFFFAOYSA-N 1 0 412.534 2.118 20 30 HEEDRO C[C@H](CC(=O)NC[C@]1([NH+](C)C)CCC[C@@H](C)C1)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000742571176 1076852346 /nfs/dbraw/zinc/85/23/46/1076852346.db2.gz YKLKLQIVCUZCPC-ZOCZFRKYSA-N 1 0 420.579 2.130 20 30 HEEDRO C[C@@H]1C[C@H](N(C)C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)CC[N@@H+]1C ZINC000743109220 1076957922 /nfs/dbraw/zinc/95/79/22/1076957922.db2.gz RLZTZEOHHAGRJW-AEBCARIESA-N 1 0 421.567 2.446 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)[C@H](CCSC)NC(=O)Cc2ccccc2)CC1 ZINC000743493179 1077061056 /nfs/dbraw/zinc/06/10/56/1077061056.db2.gz INYBNEPABOAYLP-FQEVSTJZSA-N 1 0 401.576 2.071 20 30 HEEDRO C#CCC[NH+]1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCCC[C@@H]3C)c2)CC1 ZINC000743492570 1077061134 /nfs/dbraw/zinc/06/11/34/1077061134.db2.gz VYKONERSZZALIG-SFHVURJKSA-N 1 0 417.575 2.467 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)NC[C@@H](c1cccc(OC)c1)[NH+](C)C ZINC000743878153 1077160594 /nfs/dbraw/zinc/16/05/94/1077160594.db2.gz ZBNKSURUFFYYJO-IBGZPJMESA-N 1 0 413.449 2.204 20 30 HEEDRO C#CCOc1ccc(F)cc1NC(=O)C(=O)NCC1([NH+]2CCSCC2)CCCC1 ZINC000743883126 1077171882 /nfs/dbraw/zinc/17/18/82/1077171882.db2.gz GYXCJRWMNLFVBU-UHFFFAOYSA-N 1 0 419.522 2.254 20 30 HEEDRO C#CCOc1cc(F)ccc1NC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)[NH+](C)C ZINC000743894206 1077205254 /nfs/dbraw/zinc/20/52/54/1077205254.db2.gz MGNRVUCDERIQRY-SFHVURJKSA-N 1 0 401.413 2.334 20 30 HEEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)Nc2cccc(N3CCOC3=O)c2C)CC1 ZINC000743904255 1077217435 /nfs/dbraw/zinc/21/74/35/1077217435.db2.gz JGROUORRVSEGRW-UHFFFAOYSA-N 1 0 400.479 2.047 20 30 HEEDRO N#CCCCOc1cccc(NC(=O)C(=O)NC2CC[NH+](C[C@@H]3CCCO3)CC2)c1 ZINC000743945675 1077239345 /nfs/dbraw/zinc/23/93/45/1077239345.db2.gz DTJFZCWDAQSCGI-FQEVSTJZSA-N 1 0 414.506 2.067 20 30 HEEDRO N#CCCSc1ccccc1NC(=O)C(=O)NC1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000743945392 1077239738 /nfs/dbraw/zinc/23/97/38/1077239738.db2.gz VNMDTOHPSHTGFG-KRWDZBQOSA-N 1 0 416.547 2.390 20 30 HEEDRO COC(=O)c1cccc(OCCO[NH+]=C(N)c2ccc(N3CCC(O)CC3)cc2)c1 ZINC000744442499 1077396973 /nfs/dbraw/zinc/39/69/73/1077396973.db2.gz ICNKEBHNOOMLQA-UHFFFAOYSA-N 1 0 413.474 2.150 20 30 HEEDRO Cc1ccc(NC(=O)CO[NH+]=C(N)c2ccc(N3CCC(O)CC3)cc2)cc1F ZINC000744446053 1077397654 /nfs/dbraw/zinc/39/76/54/1077397654.db2.gz NLNOKMBTJQTICK-UHFFFAOYSA-N 1 0 400.454 2.371 20 30 HEEDRO CC[NH+](CC)CCN1c2ccccc2C(=NNS(=O)(=O)c2ccccc2)C1=O ZINC000744567567 1077483282 /nfs/dbraw/zinc/48/32/82/1077483282.db2.gz PMHZWLJCHWHGPB-UHFFFAOYSA-N 1 0 400.504 2.058 20 30 HEEDRO CC(C)[C@@H](Oc1ccccc1C#N)C(=O)OCC(=O)NC1CC[NH+](C(C)C)CC1 ZINC000744840318 1077602361 /nfs/dbraw/zinc/60/23/61/1077602361.db2.gz HWMNWRCTDYQFIM-OAQYLSRUSA-N 1 0 401.507 2.494 20 30 HEEDRO C#CC[NH+]1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1 ZINC000745363112 1077814733 /nfs/dbraw/zinc/81/47/33/1077814733.db2.gz LBYLEUVCXIVRQC-UHFFFAOYSA-N 1 0 403.548 2.453 20 30 HEEDRO C#CCNC(=O)C1CCN(C(=O)Cn2c3ccccc3c3c2CC[N@@H+](C(C)C)C3)CC1 ZINC000767782510 1080089799 /nfs/dbraw/zinc/08/97/99/1080089799.db2.gz UHKMECZAZJZDFT-UHFFFAOYSA-N 1 0 420.557 2.396 20 30 HEEDRO N#Cc1ccc([C@@H](OC(=O)c2ccc(C[NH+]3CCC(CO)CC3)cc2)C(N)=O)cc1 ZINC000785714588 1080223049 /nfs/dbraw/zinc/22/30/49/1080223049.db2.gz ZXCSKACHJHCVAS-OAQYLSRUSA-N 1 0 407.470 2.146 20 30 HEEDRO CC(C)[NH+]1CCN(c2cccc(NC(=O)CCNC(=O)C3N=CC=CC3=O)c2)CC1 ZINC000767930731 1080228367 /nfs/dbraw/zinc/22/83/67/1080228367.db2.gz HOHDPHMNFMMWDZ-QURGRASLSA-N 1 0 411.506 2.072 20 30 HEEDRO C#CCNS(=O)(=O)c1ccc(C(=O)OCC2CC[NH+](Cc3ccco3)CC2)cc1 ZINC000772686144 1080727179 /nfs/dbraw/zinc/72/71/79/1080727179.db2.gz XSQZWRNYQCDQMW-UHFFFAOYSA-N 1 0 416.499 2.260 20 30 HEEDRO CC[NH+](CC)CCN1C(=O)C(=NNC(=S)NCC(F)(F)F)c2ccccc21 ZINC000746496699 1080827429 /nfs/dbraw/zinc/82/74/29/1080827429.db2.gz LVKBNSDVAICKKQ-UHFFFAOYSA-N 1 0 401.458 2.106 20 30 HEEDRO Cc1ccc(C[NH+]2CCCC2)cc1NC(=O)C/N=C1/NS(=O)(=O)c2ccccc21 ZINC000769364881 1081054403 /nfs/dbraw/zinc/05/44/03/1081054403.db2.gz HFDCXIDINLGEDC-UHFFFAOYSA-N 1 0 412.515 2.268 20 30 HEEDRO CCOC(=O)c1cc(C)nc(N2CCc3ncc(C[NH+]4CCCC4)n3CC2)c1C#N ZINC001164734116 720556937 /nfs/dbraw/zinc/55/69/37/720556937.db2.gz VDRBCCADDKHXOJ-UHFFFAOYSA-N 1 0 408.506 2.293 20 30 HEEDRO N#Cc1cnc2cnc(Cl)cc2c1N1CC[N@@H+]2C[C@H](Oc3cncnc3)C[C@H]2C1 ZINC001164740302 720638047 /nfs/dbraw/zinc/63/80/47/720638047.db2.gz IKTMKGPHXIUMQE-LSDHHAIUSA-N 1 0 407.865 2.287 20 30 HEEDRO COCC[N@@H+]1CCO[C@@H]2CN(c3nc(C#N)ccc3NC(=O)C(C)(C)C)CC[C@H]2C1 ZINC001164852662 720867925 /nfs/dbraw/zinc/86/79/25/720867925.db2.gz FDNFPHQHDHNYOA-QFBILLFUSA-N 1 0 415.538 2.111 20 30 HEEDRO N#Cc1cncc(N2CC[C@]3(C2)C[N@H+](CC2CC2)C[C@@H]3COCc2cccnc2)n1 ZINC001164747291 720877737 /nfs/dbraw/zinc/87/77/37/720877737.db2.gz BBWFOUZLIPNTRB-NFBKMPQASA-N 1 0 404.518 2.498 20 30 HEEDRO COCC[N@@H+]1CCO[C@@H]2CN(c3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)CC[C@@H]2C1 ZINC001164862962 720888167 /nfs/dbraw/zinc/88/81/67/720888167.db2.gz SEMLPRACZFRUEC-FOIQADDNSA-N 1 0 411.462 2.188 20 30 HEEDRO CCCc1cc(C#N)c(N2CCc3onc(C(=O)NCC[NH+](C)C)c3C2)nc1Cl ZINC001164750989 720956950 /nfs/dbraw/zinc/95/69/50/720956950.db2.gz OYGZGYHZWJYVJN-UHFFFAOYSA-N 1 0 416.913 2.401 20 30 HEEDRO C[NH+]1CCN(Cc2cn3c(n2)CN(C(F)(F)c2cc(Cl)nc(C#N)c2)CC3)CC1 ZINC001164794006 721513213 /nfs/dbraw/zinc/51/32/13/721513213.db2.gz ATMZYMVPKBWHJR-UHFFFAOYSA-N 1 0 421.883 2.116 20 30 HEEDRO