smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1c(N=Cc2ccc(O)cc2O)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000254405521 854211154 /nfs/dbraw/zinc/21/11/54/854211154.db2.gz HDGCGQSLZAJEPT-UHFFFAOYSA-N 1 0 402.516 4.246 50 30 HIEARO CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CC[NH+](C[C@@H](C)CC)CC2)C1=O ZINC000299758785 854281000 /nfs/dbraw/zinc/28/10/00/854281000.db2.gz LTHAGHVMBMWHGY-HFZDXXHNSA-N 1 0 423.601 4.081 50 30 HIEARO C#CCN(CC=C)C(=O)c1ccc(OC2CC[NH+](CC(C)(C)C)CC2)c(Cl)c1 ZINC000014966085 518258277 /nfs/dbraw/zinc/25/82/77/518258277.db2.gz YTJOGYHFFRAWOK-UHFFFAOYSA-N 1 0 402.966 4.491 50 30 HIEARO C(#CCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2ccccc21 ZINC000022023046 518368078 /nfs/dbraw/zinc/36/80/78/518368078.db2.gz CCUWNECASTXMEV-UHFFFAOYSA-N 1 0 420.560 4.447 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CC[NH+](C5CCCCC5)CC4)[C@H]3C[C@@H]12 ZINC000020756190 518660896 /nfs/dbraw/zinc/66/08/96/518660896.db2.gz DMMIXJHWIBEAFH-MXCHMSEPSA-N 1 0 400.607 4.251 50 30 HIEARO O=C(C[n+]1nc(CNc2ccc(F)cc2)n2c1CCCCC2)c1ccc(Cl)cc1 ZINC000027525209 527195914 /nfs/dbraw/zinc/19/59/14/527195914.db2.gz GNRSSXZHQALQRS-UHFFFAOYSA-N 1 0 413.904 4.185 50 30 HIEARO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000019927963 558308413 /nfs/dbraw/zinc/30/84/13/558308413.db2.gz SKLHFNPARQOLBP-JOCHJYFZSA-N 1 0 424.516 4.479 50 30 HIEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)NCCc1ccccc1 ZINC000013759208 558590971 /nfs/dbraw/zinc/59/09/71/558590971.db2.gz TWOQEVHPMBXJPI-UHFFFAOYSA-O 1 0 415.344 4.055 50 30 HIEARO COc1ccccc1NC(=O)C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2 ZINC000013776506 558592497 /nfs/dbraw/zinc/59/24/97/558592497.db2.gz GAWWHJCHOXQXAW-UHFFFAOYSA-O 1 0 417.316 4.343 50 30 HIEARO C[C@H](ON=C(N)c1ccccc1C[NH+]1CCCCC1)c1nnc(-c2ccccc2)o1 ZINC000072311206 558778450 /nfs/dbraw/zinc/77/84/50/558778450.db2.gz MENABGUXNVAINC-KRWDZBQOSA-N 1 0 405.502 4.121 50 30 HIEARO COC(=O)c1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000017201396 558825653 /nfs/dbraw/zinc/82/56/53/558825653.db2.gz AKEMZTCLVWDOLC-IMRQLAEWSA-N 1 0 411.505 4.195 50 30 HIEARO CCN(CC)c1ccc(/C=[NH+]/N2CCN(Cc3ccc(Cl)cc3)CC2)c(O)c1 ZINC000019594632 558945441 /nfs/dbraw/zinc/94/54/41/558945441.db2.gz PLMQYDWZLJNLDN-LFVJCYFKSA-N 1 0 400.954 4.044 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccccc1F ZINC000100191079 559131712 /nfs/dbraw/zinc/13/17/12/559131712.db2.gz KTXJZMOTNISJKY-WOOPDLCSSA-N 1 0 422.500 4.145 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccccc5F)CC4)[C@H]3C[C@H]12 ZINC000061997011 560568844 /nfs/dbraw/zinc/56/88/44/560568844.db2.gz FZFNSVTYWBAPRB-VPQQHZGJSA-N 1 0 412.549 4.262 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1F ZINC000020029230 568586503 /nfs/dbraw/zinc/58/65/03/568586503.db2.gz YZWDGIFIAWASDP-NRFANRHFSA-N 1 0 410.489 4.054 50 30 HIEARO COc1c2c(cc3c1[C@H](CC(=O)/C=C/c1c[nH]c4ccccc14)[N+](C)(C)CC3)OCO2 ZINC000001280263 568910604 /nfs/dbraw/zinc/91/06/04/568910604.db2.gz HZBPGVLYWBSVJI-NRFANRHFSA-O 1 0 419.501 4.251 50 30 biogenic HIEARO CC1(C)SC(=S)N(Cc2ccccc2)[C@H]1[N+](=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000001305213 568913520 /nfs/dbraw/zinc/91/35/20/568913520.db2.gz FVJLNUHIIAGOKI-WBRURWICSA-N 1 0 401.513 4.163 50 30 HIEARO N#Cc1ccc(Cl)cc1NC(=O)C[N@H+](Cc1ccc2c(c1)OCO2)C1CCCC1 ZINC000012733636 568923994 /nfs/dbraw/zinc/92/39/94/568923994.db2.gz LGDRGUXJSSIXAI-UHFFFAOYSA-N 1 0 411.889 4.324 50 30 HIEARO CC[N@@H+]1CCCC[C@H]1Cn1cnc(-c2ccccc2)c1-c1ccc(C#CCO)s1 ZINC000065385973 568939122 /nfs/dbraw/zinc/93/91/22/568939122.db2.gz SECAFTPWAMCLJA-FQEVSTJZSA-N 1 0 405.567 4.497 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC(O)(Cc5ccccc5)CC4)[C@H]3C[C@H]12 ZINC000004084362 568939740 /nfs/dbraw/zinc/93/97/40/568939740.db2.gz ARYDPXCLLLRKHT-CFXNPWLASA-N 1 0 423.597 4.370 50 30 biogenic HIEARO O=C(CC[C@H]1CCC[N@@H+](Cc2ccc(C#CCCO)cc2)C1)Nc1ccccc1F ZINC000012752808 568941564 /nfs/dbraw/zinc/94/15/64/568941564.db2.gz HAWUOPIISSKHON-OAQYLSRUSA-N 1 0 408.517 4.191 50 30 HIEARO C#CCN(CC=C)C(=O)c1cc(Cl)ccc1OC1CC[NH+](C2CCCC2)CC1 ZINC000012198372 568993693 /nfs/dbraw/zinc/99/36/93/568993693.db2.gz ZBFQGBRQVLPWIO-UHFFFAOYSA-N 1 0 400.950 4.387 50 30 HIEARO O=C(NC[C@H]1CCC[N@H+](CC#Cc2ccccc2)C1)c1cccc(C(F)(F)F)c1 ZINC000012200346 568994087 /nfs/dbraw/zinc/99/40/87/568994087.db2.gz ATZDFBVBULQFGE-LJQANCHMSA-N 1 0 400.444 4.199 50 30 HIEARO Cc1c([C@H](C)[NH2+]Cc2ccc(C#CC(C)(C)O)cc2)cnn1-c1ccc(F)cc1F ZINC000012304386 568994288 /nfs/dbraw/zinc/99/42/88/568994288.db2.gz ZDSCLRAASUFABP-INIZCTEOSA-N 1 0 409.480 4.432 50 30 HIEARO CCOC(=O)[C@]1(Cc2ccccc2)CCC[N@H+](Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000012430959 568994990 /nfs/dbraw/zinc/99/49/90/568994990.db2.gz AMFRTTGSVWNKSQ-MHZLTWQESA-N 1 0 419.565 4.197 50 30 HIEARO O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1nc(-c2ccccc2)cs1 ZINC000017245893 569276739 /nfs/dbraw/zinc/27/67/39/569276739.db2.gz KPOVWBYKXSITCX-UHFFFAOYSA-O 1 0 401.515 4.151 50 30 HIEARO C[C@H](CCc1ccco1)[N@H+](C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@H]12 ZINC000252694882 569320285 /nfs/dbraw/zinc/32/02/85/569320285.db2.gz RFDZLHQISAXUIQ-WVMNAGHFSA-N 1 0 401.547 4.060 50 30 HIEARO Cc1cccc(NC(=S)C(C(=O)c2ccc3c(c2)OCCO3)[n+]2ccccc2)c1C ZINC000003340592 845012989 /nfs/dbraw/zinc/01/29/89/845012989.db2.gz VZNFEMIPLSMMPR-UHFFFAOYSA-O 1 0 419.526 4.413 50 30 HIEARO C=CCOC[C@H](O)C[N@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1ccccc1 ZINC000035840481 518996314 /nfs/dbraw/zinc/99/63/14/518996314.db2.gz PIEAHUXFFANFJS-RUZDIDTESA-N 1 0 408.517 4.241 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccccc1F ZINC000019973797 520599858 /nfs/dbraw/zinc/59/98/58/520599858.db2.gz XZUXQUPSJAGULN-FQEVSTJZSA-N 1 0 414.477 4.037 50 30 HIEARO CCc1ccc([C@@H](CNC(=O)c2cc(C3CC3)nc(SC)c2C#N)[NH+](C)C)cc1 ZINC000032734081 524029471 /nfs/dbraw/zinc/02/94/71/524029471.db2.gz SOSOASUYXXUETR-OAQYLSRUSA-N 1 0 408.571 4.148 50 30 HIEARO COc1ccc([C@@](C#N)(CCC[NH2+]C[C@@H]2COc3ccccc3O2)C(C)C)cc1OC ZINC000005614019 557665337 /nfs/dbraw/zinc/66/53/37/557665337.db2.gz YHSPQGOSGCYPER-CJFMBICVSA-N 1 0 424.541 4.331 50 30 HIEARO COc1cc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)cc(OC)c1OC ZINC000019773292 558280577 /nfs/dbraw/zinc/28/05/77/558280577.db2.gz FOJVZRUGENBDNE-YZSQISJMSA-N 1 0 419.525 4.017 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1cccc(F)c1 ZINC000019787699 558281942 /nfs/dbraw/zinc/28/19/42/558281942.db2.gz JRRWJPZUJHXWQB-XRNAITRYSA-N 1 0 422.500 4.145 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccccc1 ZINC000019787897 558281970 /nfs/dbraw/zinc/28/19/70/558281970.db2.gz BSJLNPXOISADCK-FOFRYPASSA-N 1 0 404.510 4.006 50 30 HIEARO COC(=O)c1ccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019850594 558295426 /nfs/dbraw/zinc/29/54/26/558295426.db2.gz AKEMZTCLVWDOLC-OVVQPSECSA-N 1 0 411.505 4.195 50 30 HIEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F ZINC000019882553 558301214 /nfs/dbraw/zinc/30/12/14/558301214.db2.gz LUDOHFCNQIPLPO-IBGZPJMESA-N 1 0 416.880 4.009 50 30 HIEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000019898802 558304554 /nfs/dbraw/zinc/30/45/54/558304554.db2.gz WFUUSZOGXYJQBH-GOSISDBHSA-N 1 0 419.308 4.133 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C)cc1 ZINC000020130038 558337001 /nfs/dbraw/zinc/33/70/01/558337001.db2.gz FEBAMHYCYQYWMD-JOCHJYFZSA-N 1 0 406.526 4.224 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000020135730 558337660 /nfs/dbraw/zinc/33/76/60/558337660.db2.gz VHNXEFACPVMCTB-OAQYLSRUSA-N 1 0 410.489 4.136 50 30 HIEARO O=C(C[n+]1c2cc(C(F)(F)F)ccc2n2c1CCCCC2)c1cccc([N+](=O)[O-])c1 ZINC000015953202 558764184 /nfs/dbraw/zinc/76/41/84/558764184.db2.gz GNFCGUMXDVVUEB-UHFFFAOYSA-N 1 0 418.395 4.465 50 30 HIEARO CC1(C)SC(=S)N(c2ccccc2)[C@@H]1[N+](=O)C=CCc1ccc([N+](=O)[O-])o1 ZINC000004786033 559063916 /nfs/dbraw/zinc/06/39/16/559063916.db2.gz GQLMZKTZITWTDI-LYJVXMSISA-N 1 0 403.485 4.425 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(OC)c5)CC4)[C@H]3C[C@@H]12 ZINC000061992800 560568547 /nfs/dbraw/zinc/56/85/47/560568547.db2.gz WLRDUFWIFGLONX-HROMDODWSA-N 1 0 424.585 4.131 50 30 HIEARO Cc1cc(N2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)c2ccccc2[nH+]1 ZINC000018271139 560785719 /nfs/dbraw/zinc/78/57/19/560785719.db2.gz LNWIJNIUZULAGE-UHFFFAOYSA-N 1 0 417.896 4.195 50 30 HIEARO C#CCOc1ccc(Br)cc1CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000058166885 568500459 /nfs/dbraw/zinc/50/04/59/568500459.db2.gz FOOXHOVXLNPCQR-UHFFFAOYSA-N 1 0 413.359 4.215 50 30 HIEARO Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020135575 568589871 /nfs/dbraw/zinc/58/98/71/568589871.db2.gz SZHQSVSPASSAGX-JOCHJYFZSA-N 1 0 418.493 4.271 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)cc1 ZINC000020171649 568592506 /nfs/dbraw/zinc/59/25/06/568592506.db2.gz XSIAGSINYIVIFR-SFHVURJKSA-N 1 0 418.946 4.322 50 30 HIEARO Cc1ccc(C(=O)N2CC[C@@]3(C2)Nc2cccnc2[NH+]=C3NCc2ccccc2)s1 ZINC000096309964 568674183 /nfs/dbraw/zinc/67/41/83/568674183.db2.gz UTDFIGLHZGQSDV-QHCPKHFHSA-N 1 0 417.538 4.173 50 30 HIEARO CC1(C)SC(=S)N(Cc2ccccc2)[C@@H]1[N+](=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000001305211 568913518 /nfs/dbraw/zinc/91/35/18/568913518.db2.gz FVJLNUHIIAGOKI-OJSPLJLUSA-N 1 0 401.513 4.163 50 30 HIEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH2+]CCO ZINC000004028838 568934245 /nfs/dbraw/zinc/93/42/45/568934245.db2.gz JREAFELZSSHHGP-VSYWRSJOSA-N 1 0 403.563 4.246 50 30 biogenic HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC([NH+]5CCCCC5)CC4)[C@H]3C[C@@H]12 ZINC000004086225 568940596 /nfs/dbraw/zinc/94/05/96/568940596.db2.gz LWCXKNMSQYVAHH-MXCHMSEPSA-N 1 0 400.607 4.251 50 30 biogenic HIEARO Cc1c([C@@H](C)[NH2+]Cc2ccc(C#Cc3cncnc3)cc2)cnn1-c1cccc(F)c1 ZINC000012091075 568993001 /nfs/dbraw/zinc/99/30/01/568993001.db2.gz SJDLZLFMWIGTAJ-GOSISDBHSA-N 1 0 411.484 4.360 50 30 HIEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3ccccc3)c(C#N)c(-c3ccccc3)c2C1 ZINC000019889344 569433128 /nfs/dbraw/zinc/43/31/28/569433128.db2.gz UVQRHVPNXOTCKL-UHFFFAOYSA-N 1 0 414.534 4.339 50 30 HIEARO COc1ccc(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)cc1C[NH+]1CCCC1 ZINC000007586720 845368303 /nfs/dbraw/zinc/36/83/03/845368303.db2.gz HXYWZDGJGHSOSV-UXBLZVDNSA-N 1 0 406.526 4.024 50 30 HIEARO C=CCOc1ccccc1[C@@H]1C[C@H]2CN(Cc3ccccc3OC)C(=O)[C@]23CCC[N@@H+]13 ZINC000011873992 845839053 /nfs/dbraw/zinc/83/90/53/845839053.db2.gz KLGXTOOGMGPBMS-YBXDKENTSA-N 1 0 418.537 4.198 50 30 HIEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC3(CC2)C(=O)N(CC)C(=O)N3CCC(C)C)CC1 ZINC000014749603 845977958 /nfs/dbraw/zinc/97/79/58/845977958.db2.gz JTEBKBHQJKRMGT-OAQYLSRUSA-N 1 0 401.595 4.454 50 30 HIEARO COc1ccc(C(=O)/C=C\c2ccc(N3CCOCC3)cc2)cc1C[NH+]1CCCC1 ZINC000096765873 852555072 /nfs/dbraw/zinc/55/50/72/852555072.db2.gz HXYWZDGJGHSOSV-POHAHGRESA-N 1 0 406.526 4.024 50 30 HIEARO C=CC[NH2+]Cc1cc(Br)c(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 ZINC000040734420 518951430 /nfs/dbraw/zinc/95/14/30/518951430.db2.gz MXIWNQUVMOXPBI-UHFFFAOYSA-N 1 0 419.319 4.059 50 30 HIEARO CC(C)(O)C#Cc1ccc(C[NH2+][C@H]2CCCN(c3nc4ccccc4s3)C2)s1 ZINC000055042570 519332306 /nfs/dbraw/zinc/33/23/06/519332306.db2.gz GLHGPYNRPFZUMK-INIZCTEOSA-N 1 0 411.596 4.239 50 30 HIEARO CCN(CCC#N)c1ccc(C[NH2+]C[C@H](c2ccc(F)cc2)N2CCOCC2)c(C)c1 ZINC000022933201 520980442 /nfs/dbraw/zinc/98/04/42/520980442.db2.gz GWNJXJKWEDSSMF-RUZDIDTESA-N 1 0 424.564 4.037 50 30 HIEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccs1 ZINC000020663818 524054608 /nfs/dbraw/zinc/05/46/08/524054608.db2.gz ACCVNZQZECEMDO-LJQANCHMSA-N 1 0 410.495 4.024 50 30 HIEARO O=C(N=C(Nc1ccc(F)cc1)N1CC[NH+](C2CCCCC2)CC1)c1ccccc1 ZINC000032946317 527660913 /nfs/dbraw/zinc/66/09/13/527660913.db2.gz JVSJFGHDFFTUKN-UHFFFAOYSA-N 1 0 408.521 4.384 50 30 HIEARO Cc1ccc(N2C(=O)C[n+]3ccccc3[C@@]2(C)C(=O)Nc2c(C)cccc2C)c(C)c1 ZINC000005006279 559227212 /nfs/dbraw/zinc/22/72/12/559227212.db2.gz ZBTYBMDHJLGNKV-SANMLTNESA-O 1 0 414.529 4.108 50 30 HIEARO O=C([O-])c1cccc(NC(=[NH+]Cc2ccccc2)N2CC[NH+](C3CCCCC3)CC2)c1 ZINC000046021835 568424124 /nfs/dbraw/zinc/42/41/24/568424124.db2.gz DTBWTKBVVQSSEW-UHFFFAOYSA-N 1 0 420.557 4.112 50 30 HIEARO Cc1ccccc1C(=O)N1CC[C@]2(C1)Nc1cccnc1[NH+]=C2NCc1ccccc1 ZINC000096309979 568724232 /nfs/dbraw/zinc/72/42/32/568724232.db2.gz PCAOUQOFXPXRIN-RUZDIDTESA-N 1 0 411.509 4.111 50 30 HIEARO O=C(C[n+]1c2ccc(F)c(F)c2n2c1CCCCC2)c1ccc(OC(F)F)cc1 ZINC000003207995 568861831 /nfs/dbraw/zinc/86/18/31/568861831.db2.gz NZJYRWRXACSPSI-UHFFFAOYSA-N 1 0 407.387 4.418 50 30 HIEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC(Cc5ccccc5)CC4)[C@H]3[C@H]3O[C@@]312 ZINC000004027405 568878327 /nfs/dbraw/zinc/87/83/27/568878327.db2.gz PUQXXZQWBYBAOG-JMRSBHDGSA-N 1 0 423.597 4.467 50 30 biogenic HIEARO C=CCOc1c(I)cc(C[NH2+]CCc2ccccc2)cc1OC ZINC000020406698 569018810 /nfs/dbraw/zinc/01/88/10/569018810.db2.gz QEOXOGBDGHCFHX-UHFFFAOYSA-N 1 0 423.294 4.197 50 30 HIEARO CCN(CC)c1ccc(C=[NH+]N2CCN(Cc3ccccc3Cl)CC2)c(O)c1 ZINC000244700907 569055116 /nfs/dbraw/zinc/05/51/16/569055116.db2.gz JWCCDHPEWDZONC-UHFFFAOYSA-N 1 0 400.954 4.044 50 30 HIEARO CC1(C)SC(=S)N(Cc2ccccc2)[C@H]1[N+](=O)Cc1cccc([N+](=O)[O-])c1 ZINC000001895621 569057131 /nfs/dbraw/zinc/05/71/31/569057131.db2.gz GGVBKKUCEDNZDY-WBRURWICSA-N 1 0 401.513 4.163 50 30 HIEARO COc1cccc(/C=N/c2ccc(OC[C@H](O)C[N@H+]3[C@H](C)CCC[C@@H]3C)cc2)c1O ZINC000016608855 569060631 /nfs/dbraw/zinc/06/06/31/569060631.db2.gz BDVWBPNTQNOQKA-LYNVPKIHSA-N 1 0 412.530 4.154 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC([NH+]5CCCCC5)CC4)[C@H]3C[C@@H]12 ZINC000012885023 569404431 /nfs/dbraw/zinc/40/44/31/569404431.db2.gz LWCXKNMSQYVAHH-LEKAPFLCSA-N 1 0 400.607 4.251 50 30 HIEARO C[NH+](C)CCn1c(SCc2ccccc2C#N)nc2c3ccccc3sc2c1=O ZINC000009665239 571277953 /nfs/dbraw/zinc/27/79/53/571277953.db2.gz IJAVVJWMWHAPKF-UHFFFAOYSA-N 1 0 420.563 4.337 50 30 HIEARO Fc1ccccc1-n1ncc2c1CCC[C@@H]2[NH2+]Cc1ccc(C#Cc2cncnc2)cc1 ZINC000012745229 845888735 /nfs/dbraw/zinc/88/87/35/845888735.db2.gz VEVOGWYSKLSCEH-DEOSSOPVSA-N 1 0 423.495 4.368 50 30 HIEARO C=CC[NH+](CC=C)[C@H]1CCc2c(sc3ncn(Cc4cccc(OC)c4)c(=O)c23)C1 ZINC000019145689 846353510 /nfs/dbraw/zinc/35/35/10/846353510.db2.gz GHKXLIOQAQJRAR-SFHVURJKSA-N 1 0 421.566 4.046 50 30 HIEARO C=C(Cl)COc1nc2cc(SC)ccc2cc1C[NH2+]CCCn1ccnc1 ZINC000043056833 848379650 /nfs/dbraw/zinc/37/96/50/848379650.db2.gz BDNSFOMWGMPCJO-UHFFFAOYSA-N 1 0 402.951 4.464 50 30 HIEARO O=C(C[n+]1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1)NCc1ccccc1 ZINC000002597814 557359095 /nfs/dbraw/zinc/35/90/95/557359095.db2.gz WCKMULLNWHVUIY-UHFFFAOYSA-O 1 0 407.493 4.189 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccccc1 ZINC000019787899 558281885 /nfs/dbraw/zinc/28/18/85/558281885.db2.gz BSJLNPXOISADCK-OECAKDGASA-N 1 0 404.510 4.006 50 30 HIEARO CC(=O)Oc1ccc(/C(C)=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)cc1 ZINC000019826060 558291063 /nfs/dbraw/zinc/29/10/63/558291063.db2.gz VFJDOAOXHRJGQU-LGUFXXKBSA-N 1 0 401.510 4.307 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1cccc(F)c1 ZINC000100191109 559131696 /nfs/dbraw/zinc/13/16/96/559131696.db2.gz RXJZVDFJMZDPGF-YAOQVBECSA-N 1 0 422.500 4.145 50 30 HIEARO Cc1ccc(N2C(=O)C[n+]3ccccc3[C@@H]2C(=O)Nc2c(C)cccc2C)cc1Cl ZINC000005006469 559227443 /nfs/dbraw/zinc/22/74/43/559227443.db2.gz GKGCOVIDDHRVMU-HSZRJFAPSA-O 1 0 420.920 4.279 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000020171325 568592432 /nfs/dbraw/zinc/59/24/32/568592432.db2.gz NYEZKPLAJZOQGF-OAQYLSRUSA-N 1 0 410.489 4.136 50 30 HIEARO COc1ccc(NC(=O)CC[C@H]2CCC[N@H+](Cc3c[nH]c(C#N)c3)C2)cc1Cl ZINC000095516930 568635080 /nfs/dbraw/zinc/63/50/80/568635080.db2.gz NORQPWLOOLWXAS-OAHLLOKOSA-N 1 0 400.910 4.179 50 30 HIEARO N#Cc1ccc(C[NH+]2CCC(Nc3ccc(I)cc3)CC2)cc1 ZINC000096009181 568683650 /nfs/dbraw/zinc/68/36/50/568683650.db2.gz RJFZSDOTKLWUEH-UHFFFAOYSA-N 1 0 417.294 4.239 50 30 HIEARO C[C@@H]1Cc2ccccc2C[N@+]1(C)CC(=O)c1ccc(I)cc1 ZINC000253590422 568754807 /nfs/dbraw/zinc/75/48/07/568754807.db2.gz WVEVCRPOBKLNCZ-SPLOXXLWSA-N 1 0 406.287 4.065 50 30 HIEARO CC[N@@H+]1CCCC[C@@H]1Cn1cnc(-c2ccccc2)c1-c1ccc(C#CCO)s1 ZINC000065385972 568939234 /nfs/dbraw/zinc/93/92/34/568939234.db2.gz SECAFTPWAMCLJA-HXUWFJFHSA-N 1 0 405.567 4.497 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC([NH+]5CCCCC5)CC4)[C@H]3C[C@H]12 ZINC000004086226 568940532 /nfs/dbraw/zinc/94/05/32/568940532.db2.gz LWCXKNMSQYVAHH-BBPVLXATSA-N 1 0 400.607 4.251 50 30 biogenic HIEARO C#CCN(CC=C)C(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000020210887 569018765 /nfs/dbraw/zinc/01/87/65/569018765.db2.gz AXISVDYPLSTABQ-UHFFFAOYSA-N 1 0 402.538 4.034 50 30 HIEARO C[C@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1c1nc(-c2cccnc2)nc2ccccc21 ZINC000252572606 569294503 /nfs/dbraw/zinc/29/45/03/569294503.db2.gz ZMNDVRQLLJCYSE-IBGZPJMESA-N 1 0 420.520 4.274 50 30 HIEARO CC(C)NC(=O)N1CCCCC[C@@H]1C1CC[NH+](Cc2ccc(C#N)cc2F)CC1 ZINC000069846871 571247047 /nfs/dbraw/zinc/24/70/47/571247047.db2.gz LDYBGOZVVBOSIN-JOCHJYFZSA-N 1 0 400.542 4.272 50 30 HIEARO C[C@H](ON=C(N)c1cccc(C[NH+]2CCCCC2)c1)c1noc(-c2ccccc2)n1 ZINC000170616321 853668221 /nfs/dbraw/zinc/66/82/21/853668221.db2.gz BUTLORPJUJDYTO-KRWDZBQOSA-N 1 0 405.502 4.121 50 30 HIEARO C=CCOC[C@@H](O)C[N@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1ccccc1 ZINC000035840484 518987764 /nfs/dbraw/zinc/98/77/64/518987764.db2.gz PIEAHUXFFANFJS-VWLOTQADSA-N 1 0 408.517 4.241 50 30 HIEARO C=CCOc1cccc2c1cc(C(=O)NCC[NH+]1CCCCC1)n2Cc1ccccc1 ZINC000035908457 519064473 /nfs/dbraw/zinc/06/44/73/519064473.db2.gz WXHMNCWUPGGYBI-UHFFFAOYSA-N 1 0 417.553 4.470 50 30 HIEARO [NH2+]=C(Cc1ccc(-c2csnn2)cc1)NOC(=O)c1cc(Cl)cc(Cl)c1 ZINC000004389551 557550653 /nfs/dbraw/zinc/55/06/53/557550653.db2.gz OVTDJXBKYGFFNE-UHFFFAOYSA-N 1 0 407.282 4.184 50 30 HIEARO [NH2+]=C(Nc1ccccc1)S[C@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl ZINC000004530575 557564085 /nfs/dbraw/zinc/56/40/85/557564085.db2.gz XYIKBYPWWYURGB-AWEZNQCLSA-N 1 0 402.734 4.492 50 30 HIEARO COc1ccc([C@](C#N)(CCC[NH2+]C[C@@H]2COc3ccccc3O2)C(C)C)cc1OC ZINC000005614035 557665332 /nfs/dbraw/zinc/66/53/32/557665332.db2.gz YHSPQGOSGCYPER-NLFFAJNJSA-N 1 0 424.541 4.331 50 30 HIEARO CCOc1ccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)cc1OC ZINC000019791108 558282700 /nfs/dbraw/zinc/28/27/00/558282700.db2.gz SWNRWCZQJHABCK-NLRVBDNBSA-N 1 0 403.526 4.399 50 30 HIEARO Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020024361 558322073 /nfs/dbraw/zinc/32/20/73/558322073.db2.gz KMMDACVSABYORU-FQEVSTJZSA-N 1 0 412.917 4.178 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccs1 ZINC000020133151 558337230 /nfs/dbraw/zinc/33/72/30/558337230.db2.gz IWTRTIVWWNAGIJ-HXUWFJFHSA-N 1 0 424.522 4.414 50 30 HIEARO C/C(=N\OCC(=O)Nc1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C)c1ccccc1 ZINC000004368851 558462304 /nfs/dbraw/zinc/46/23/04/558462304.db2.gz OENSZQPBRXIPLS-AFUMVMLFSA-N 1 0 410.543 4.158 50 30 HIEARO N#CCc1ccc(OC[C@H](O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)cc1 ZINC000014200922 558636632 /nfs/dbraw/zinc/63/66/32/558636632.db2.gz FVZKVDRHTNVDGR-VGOFRKELSA-N 1 0 410.564 4.263 50 30 HIEARO C=C(C)CC[C@H](C)[NH+]1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CC(C)C ZINC000014535391 558689178 /nfs/dbraw/zinc/68/91/78/558689178.db2.gz LJVOYJAIDNCNPP-FQEVSTJZSA-N 1 0 412.578 4.081 50 30 HIEARO COCC[C@H]1CCCC[N@H+](CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)C1 ZINC000097095267 558991881 /nfs/dbraw/zinc/99/18/81/558991881.db2.gz JDSBJGYTIYDWDC-HXUWFJFHSA-N 1 0 408.546 4.043 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccs1 ZINC000005488584 560597644 /nfs/dbraw/zinc/59/76/44/560597644.db2.gz QUIXAACPIIRBTO-SELCWUDQSA-N 1 0 418.946 4.165 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccccc1 ZINC000020132812 568589922 /nfs/dbraw/zinc/58/99/22/568589922.db2.gz UGVQDSNSNBCCTG-QFIPXVFZSA-N 1 0 422.525 4.005 50 30 HIEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Cl)c1 ZINC000020150147 568590650 /nfs/dbraw/zinc/59/06/50/568590650.db2.gz BMZKTYYVPOLHGR-FQEVSTJZSA-N 1 0 424.884 4.226 50 30 HIEARO CCOc1ccc(NC(=S)NCCCN2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000020153941 568590902 /nfs/dbraw/zinc/59/09/02/568590902.db2.gz UXGXCSOCOQWEDV-UHFFFAOYSA-N 1 0 404.624 4.123 50 30 HIEARO COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)C[NH+]3CCCCC3)c3ccccc23)cc1 ZINC000020439339 568607412 /nfs/dbraw/zinc/60/74/12/568607412.db2.gz OKSYQPKZVZXOAH-FZNBYNMYSA-N 1 0 418.537 4.393 50 30 HIEARO Cc1cccc(CC(=O)N2CCC3(CC2)Nc2cccnc2[NH+]=C3NC2CCCC2)c1 ZINC000096309732 568724000 /nfs/dbraw/zinc/72/40/00/568724000.db2.gz NBKSVTCSSJCIAN-UHFFFAOYSA-N 1 0 417.557 4.172 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCc4c[nH]c5ccc(O)cc45)[C@H]3C[C@@H]12 ZINC000004045419 568936288 /nfs/dbraw/zinc/93/62/88/568936288.db2.gz SYOZIQWKUALTLK-LFXAKYLNSA-N 1 0 408.542 4.320 50 30 biogenic HIEARO C=CCOc1ccccc1C[NH+]1CCC(C(=O)Nc2cccc(-c3cc[nH]n3)c2)CC1 ZINC000011936055 568992675 /nfs/dbraw/zinc/99/26/75/568992675.db2.gz VHCHTEWSRCISIG-UHFFFAOYSA-N 1 0 416.525 4.492 50 30 HIEARO C=CCC(O)(CC=C)C[NH2+]C1CCN(c2ccc(NC(=O)C3CCCC3)cc2)CC1 ZINC000012218846 568994053 /nfs/dbraw/zinc/99/40/53/568994053.db2.gz NJAWKCVGWCBZTC-UHFFFAOYSA-N 1 0 411.590 4.257 50 30 HIEARO COc1ccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c(OC)c1 ZINC000244900183 569055194 /nfs/dbraw/zinc/05/51/94/569055194.db2.gz ZXSQYSLSXKOQFO-UHFFFAOYSA-N 1 0 413.521 4.425 50 30 HIEARO C[C@H](CCc1ccco1)[N@H+](C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 ZINC000252694881 569320281 /nfs/dbraw/zinc/32/02/81/569320281.db2.gz RFDZLHQISAXUIQ-HJLBSKEMSA-N 1 0 401.547 4.060 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCc4c[nH]c5ccc(O)cc45)[C@H]3C[C@H]12 ZINC000012661773 569402746 /nfs/dbraw/zinc/40/27/46/569402746.db2.gz SYOZIQWKUALTLK-FIXGDMNTSA-N 1 0 408.542 4.320 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCc4c[nH]c5ccc(O)cc45)[C@H]3C[C@@H]12 ZINC000012661772 569402751 /nfs/dbraw/zinc/40/27/51/569402751.db2.gz SYOZIQWKUALTLK-LMFLMHRHSA-N 1 0 408.542 4.320 50 30 HIEARO C[N@H+](CCCNC(=O)/C=C\c1cn(CCC#N)c2ccccc12)Cc1ccccc1 ZINC000098003999 852650079 /nfs/dbraw/zinc/65/00/79/852650079.db2.gz JZRSNILRSLDCQA-YPKPFQOOSA-N 1 0 400.526 4.206 50 30 HIEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)noc1N1CCCCC1 ZINC000036249858 518983094 /nfs/dbraw/zinc/98/30/94/518983094.db2.gz RTZXILRZMDPBSP-NRFANRHFSA-N 1 0 413.562 4.107 50 30 HIEARO O=C(c1ccccc1Br)C(C(=S)NCc1ccco1)[n+]1ccccc1 ZINC000023230652 527589220 /nfs/dbraw/zinc/58/92/20/527589220.db2.gz XCGBNMSWQFVELA-UHFFFAOYSA-O 1 0 416.320 4.058 50 30 HIEARO O=C(C[n+]1ccc(C(=O)NCc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000002824647 557396933 /nfs/dbraw/zinc/39/69/33/557396933.db2.gz IHDFRYCSGBFTEL-UHFFFAOYSA-O 1 0 407.493 4.454 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccccc1F ZINC000019787409 558281622 /nfs/dbraw/zinc/28/16/22/558281622.db2.gz OFTVBCBSQYSOQJ-PQIDUSIDSA-N 1 0 422.500 4.145 50 30 HIEARO CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000019882905 558301501 /nfs/dbraw/zinc/30/15/01/558301501.db2.gz ZJBSCYOVWFUVON-NRFANRHFSA-N 1 0 410.489 4.089 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C)o1 ZINC000019973785 558316485 /nfs/dbraw/zinc/31/64/85/558316485.db2.gz WRASDVUSARJZQA-NRFANRHFSA-N 1 0 410.514 4.207 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5cccc(OC)c5)CC4)[C@H]3C[C@H]12 ZINC000061992803 560568555 /nfs/dbraw/zinc/56/85/55/560568555.db2.gz WLRDUFWIFGLONX-DHWOPMESSA-N 1 0 424.585 4.131 50 30 HIEARO CC(C)C[C@H](C)[NH+]1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]Cc2ccccc2)CC1 ZINC000046021853 568424107 /nfs/dbraw/zinc/42/41/07/568424107.db2.gz LOZLIDYAERXGFP-FQEVSTJZSA-N 1 0 422.573 4.214 50 30 HIEARO Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020135571 568589882 /nfs/dbraw/zinc/58/98/82/568589882.db2.gz SZHQSVSPASSAGX-QFIPXVFZSA-N 1 0 418.493 4.271 50 30 HIEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Cl)c1 ZINC000020150148 568590703 /nfs/dbraw/zinc/59/07/03/568590703.db2.gz BMZKTYYVPOLHGR-HXUWFJFHSA-N 1 0 424.884 4.226 50 30 HIEARO COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCC[N@H+](Cc2c[nH]c(C#N)c2)C1 ZINC000095501075 568634925 /nfs/dbraw/zinc/63/49/25/568634925.db2.gz SARKGDLJAPLCRK-OAHLLOKOSA-N 1 0 400.910 4.179 50 30 HIEARO CCc1ccccc1NC(=O)N1CC[C@]2(C1)Nc1cccnc1[NH+]=C2NC(C)(C)C ZINC000096310069 568724022 /nfs/dbraw/zinc/72/40/22/568724022.db2.gz DXDWZFJSPDHGIY-HSZRJFAPSA-N 1 0 406.534 4.355 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc(OC)cc5)CC4)[C@H]3C[C@@H]12 ZINC000059408467 568952800 /nfs/dbraw/zinc/95/28/00/568952800.db2.gz QFCBTOZSDBUXDI-IUSCBXDMSA-N 1 0 424.585 4.131 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccccc5OC)CC4)[C@H]3C[C@@H]12 ZINC000059408567 568952810 /nfs/dbraw/zinc/95/28/10/568952810.db2.gz XPFOUNMBEZRCMG-KBDYNSQWSA-N 1 0 424.585 4.131 50 30 HIEARO CCOc1ccc(/C=C\C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1 ZINC000006078695 568993190 /nfs/dbraw/zinc/99/31/90/568993190.db2.gz KVABLDHEQSMFLE-AVKJRPAMSA-N 1 0 424.517 4.169 50 30 biogenic HIEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC(CO)(CCCc3ccccc3)CC2)cc1 ZINC000012585175 568995073 /nfs/dbraw/zinc/99/50/73/568995073.db2.gz FCDXKRGBNWQIAK-UHFFFAOYSA-N 1 0 405.582 4.406 50 30 HIEARO C=CC[NH+](CC=C)[C@@H]1CCc2c(sc3ncn(C4Cc5ccccc5C4)c(=O)c32)C1 ZINC000015003205 569004097 /nfs/dbraw/zinc/00/40/97/569004097.db2.gz XGXYTOHDLVHNDM-LJQANCHMSA-N 1 0 417.578 4.329 50 30 HIEARO Clc1ccc(CN2CCC[C@H]([NH2+]Cc3ccc(C#Cc4cncnc4)cc3)C2)cc1 ZINC000019720377 569018413 /nfs/dbraw/zinc/01/84/13/569018413.db2.gz QUYIEYYVTCISKF-VWLOTQADSA-N 1 0 416.956 4.284 50 30 HIEARO O=C(C[N+]12CCC(CC1)[C@H](C(=O)c1cccs1)C2)c1ccc(Br)cc1 ZINC000001788726 569053122 /nfs/dbraw/zinc/05/31/22/569053122.db2.gz ZREYBLRGFZCFAB-XKZIZAOGSA-N 1 0 419.364 4.433 50 30 biogenic HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C)o1 ZINC000006785128 569121483 /nfs/dbraw/zinc/12/14/83/569121483.db2.gz PJUOMGWJMDBCDF-JBCNATCCSA-N 1 0 422.481 4.098 50 30 HIEARO N#CCc1ccc(OC[C@H](O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)cc1 ZINC000036391729 569167289 /nfs/dbraw/zinc/16/72/89/569167289.db2.gz FVZKVDRHTNVDGR-VGSWGCGISA-N 1 0 410.564 4.263 50 30 HIEARO C[C@H](CCc1ccco1)[N@H+](C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@H]12 ZINC000252694883 569320295 /nfs/dbraw/zinc/32/02/95/569320295.db2.gz RFDZLHQISAXUIQ-XKCONVHOSA-N 1 0 401.547 4.060 50 30 HIEARO COc1ccc(C[N+](=O)[C@@H]2N(c3ccccc3)C(=S)SC2(C)C)cc1OC ZINC000002266931 569325782 /nfs/dbraw/zinc/32/57/82/569325782.db2.gz ZIWZQSQMWSQTMF-LZAZYHHXSA-N 1 0 402.541 4.276 50 30 HIEARO C=CCn1c(COc2ccccc2F)nnc1SCC[N@@H+](C)Cc1ccccc1 ZINC000253433649 569370619 /nfs/dbraw/zinc/37/06/19/569370619.db2.gz ZQYFUVSKUDAXBX-UHFFFAOYSA-N 1 0 412.534 4.406 50 30 HIEARO COc1cc(C=NN2CCN(C)CC2)ccc1OCc1ccc(Cl)cc1Cl ZINC000254353021 854210291 /nfs/dbraw/zinc/21/02/91/854210291.db2.gz SFBSKPOKOVFWGX-UHFFFAOYSA-N 1 0 408.329 4.162 50 30 HIEARO CC(C)C[C@@H](C)[NH+]1CCN(C(Nc2ccc(C(=O)[O-])cc2)=[NH+]Cc2ccccc2)CC1 ZINC000021046927 519772632 /nfs/dbraw/zinc/77/26/32/519772632.db2.gz JUYFQIFXCQFXNJ-HXUWFJFHSA-N 1 0 422.573 4.214 50 30 HIEARO CC1(C)C(c2ccco2)[N+](=O)[C@]2(CCCCC2N=Nc2cccc(Cl)c2)N1O ZINC000055470341 520249835 /nfs/dbraw/zinc/24/98/35/520249835.db2.gz NMDZRKIJWDVZCV-YYTOJMEDSA-N 1 0 402.882 4.454 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1 ZINC000020134973 520601847 /nfs/dbraw/zinc/60/18/47/520601847.db2.gz FHRVOYGQHSWVAA-QFIPXVFZSA-N 1 0 406.526 4.305 50 30 HIEARO COc1ccc([C@@H](C[NH2+]Cc2ccc(N(C)CCC#N)cc2)N2CCCCC2)cc1 ZINC000022925629 525187745 /nfs/dbraw/zinc/18/77/45/525187745.db2.gz HEJJGMIWEIBXGR-RUZDIDTESA-N 1 0 406.574 4.362 50 30 HIEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000005800782 557799435 /nfs/dbraw/zinc/79/94/35/557799435.db2.gz DHFNDIPWOJLNNI-YDJIHCHBSA-N 1 0 412.917 4.022 50 30 HIEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000019880461 558300870 /nfs/dbraw/zinc/30/08/70/558300870.db2.gz HSIRJLQSTMEJMB-SFHVURJKSA-N 1 0 419.308 4.133 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(Cl)c1 ZINC000020135321 558337447 /nfs/dbraw/zinc/33/74/47/558337447.db2.gz FGXAQWJTDJFRLJ-SFHVURJKSA-N 1 0 418.946 4.322 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1 ZINC000020134977 558337452 /nfs/dbraw/zinc/33/74/52/558337452.db2.gz FHRVOYGQHSWVAA-JOCHJYFZSA-N 1 0 406.526 4.305 50 30 HIEARO C[C@@H](ON=C(N)c1ccccc1C[NH+]1CCCCC1)c1nnc(-c2ccccc2)o1 ZINC000072311207 558778354 /nfs/dbraw/zinc/77/83/54/558778354.db2.gz MENABGUXNVAINC-QGZVFWFLSA-N 1 0 405.502 4.121 50 30 HIEARO N#Cc1cccc(CN2CCCn3nc(C[N@@H+]4CC[C@@H]5CCCC[C@H]5C4)cc3C2)c1 ZINC000072163789 559167103 /nfs/dbraw/zinc/16/71/03/559167103.db2.gz CQZPUUWQUNXAFH-GOTSBHOMSA-N 1 0 403.574 4.173 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1 ZINC000102863827 560832405 /nfs/dbraw/zinc/83/24/05/560832405.db2.gz CROJBUGKJPWAQB-HOGKFDNTSA-N 1 0 418.493 4.196 50 30 HIEARO Cc1ccccc1C(=O)N1CC[C@@]2(C1)Nc1cccnc1[NH+]=C2NCc1ccccc1 ZINC000096309980 568724168 /nfs/dbraw/zinc/72/41/68/568724168.db2.gz PCAOUQOFXPXRIN-VWLOTQADSA-N 1 0 411.509 4.111 50 30 HIEARO COc1ccc([C@H](CNc2oc(COc3ccc(C)cc3C)nc2C#N)[NH+](C)C)cc1 ZINC000027991356 568775807 /nfs/dbraw/zinc/77/58/07/568775807.db2.gz ALVJBRVEOANGDN-NRFANRHFSA-N 1 0 420.513 4.466 50 30 HIEARO CC1(C)Cc2c(C#N)c(NC(=O)COc3ccc(Cl)cc3)sc2C(C)(C)[NH2+]1 ZINC000001308158 568913592 /nfs/dbraw/zinc/91/35/92/568913592.db2.gz UANOLKAQSNVPJC-UHFFFAOYSA-N 1 0 403.935 4.450 50 30 HIEARO NC(=NOCc1coc(-c2cccc(F)c2)n1)c1cccc(C[NH+]2CCCCC2)c1 ZINC000084363211 568947472 /nfs/dbraw/zinc/94/74/72/568947472.db2.gz BOXFVYSYTQLXFV-UHFFFAOYSA-N 1 0 408.477 4.304 50 30 HIEARO O=C(NC[C@H]1CCC[N@H+](CC#Cc2ccccc2)C1)C1(c2ccc(Cl)cc2)CC1 ZINC000015067766 569004364 /nfs/dbraw/zinc/00/43/64/569004364.db2.gz OTIKFPBOLJMUNU-OAQYLSRUSA-N 1 0 406.957 4.252 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000006785148 569121517 /nfs/dbraw/zinc/12/15/17/569121517.db2.gz FKABMQIVSNGYPG-YDJIHCHBSA-N 1 0 412.917 4.104 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000006785274 569121684 /nfs/dbraw/zinc/12/16/84/569121684.db2.gz FKABMQIVSNGYPG-NHFXJNLRSA-N 1 0 412.917 4.104 50 30 HIEARO C[NH+](C)CCC(=O)Nc1ccc(NC(=O)c2ccccc2-c2ccccc2C#N)cc1 ZINC000065565473 569234356 /nfs/dbraw/zinc/23/43/56/569234356.db2.gz DOFFTCQQXPRJGL-UHFFFAOYSA-N 1 0 412.493 4.368 50 30 HIEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([N@H+](C)Cc1ccsc1)C2 ZINC000014732448 845975255 /nfs/dbraw/zinc/97/52/55/845975255.db2.gz BOTFIBBLFXUFKL-LJQANCHMSA-N 1 0 412.603 4.136 50 30 HIEARO C=C(Cl)COc1nc2cc(SC)ccc2cc1C[NH2+]CCc1cnn(C)c1 ZINC000019800221 846373159 /nfs/dbraw/zinc/37/31/59/846373159.db2.gz MLUBDVRTICZSSK-UHFFFAOYSA-N 1 0 402.951 4.154 50 30 HIEARO N#Cc1c2c(c(NC3CCCCC3)nc1N1CCOCC1)C[N@H+](C1CCCCC1)CC2 ZINC000005789239 132307969 /nfs/dbraw/zinc/30/79/69/132307969.db2.gz ZZRLTCJZOJCIHC-UHFFFAOYSA-N 1 0 423.605 4.225 50 30 HIEARO C=CC[N@@H+](CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1cccn1C)C1CCCC1 ZINC000036342441 518755279 /nfs/dbraw/zinc/75/52/79/518755279.db2.gz HMNSGRQDPMSARC-HSZRJFAPSA-N 1 0 408.521 4.273 50 30 HIEARO C=C[C@](C)(O)C[N@H+](CCC)Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[nH]1 ZINC000036206473 519305192 /nfs/dbraw/zinc/30/51/92/519305192.db2.gz SCQLSHLABFTSHY-QHCPKHFHSA-N 1 0 411.571 4.417 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C)o1 ZINC000019973786 520600241 /nfs/dbraw/zinc/60/02/41/520600241.db2.gz WRASDVUSARJZQA-OAQYLSRUSA-N 1 0 410.514 4.207 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1 ZINC000020171406 520601812 /nfs/dbraw/zinc/60/18/12/520601812.db2.gz QIINVWKDVILMOE-QFIPXVFZSA-N 1 0 422.525 4.005 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccccc1 ZINC000020132815 520602215 /nfs/dbraw/zinc/60/22/15/520602215.db2.gz UGVQDSNSNBCCTG-JOCHJYFZSA-N 1 0 422.525 4.005 50 30 HIEARO COc1ccc([C@@](C#N)(CCC[NH2+]C[C@H]2COc3ccccc3O2)C(C)C)cc1OC ZINC000005614021 557665343 /nfs/dbraw/zinc/66/53/43/557665343.db2.gz YHSPQGOSGCYPER-NBGIEHNGSA-N 1 0 424.541 4.331 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccccc1F ZINC000019787407 558281718 /nfs/dbraw/zinc/28/17/18/558281718.db2.gz OFTVBCBSQYSOQJ-QGCDDDHDSA-N 1 0 422.500 4.145 50 30 HIEARO CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000019883223 558301468 /nfs/dbraw/zinc/30/14/68/558301468.db2.gz QEKGTDJEAFJOPR-JOCHJYFZSA-N 1 0 406.526 4.340 50 30 HIEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000019884958 558301908 /nfs/dbraw/zinc/30/19/08/558301908.db2.gz VYYMIPZGFDJCFS-IBGZPJMESA-N 1 0 416.880 4.009 50 30 HIEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000019926886 558308085 /nfs/dbraw/zinc/30/80/85/558308085.db2.gz XHQIUWIFGGRLJP-QGZVFWFLSA-N 1 0 423.296 4.116 50 30 HIEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020024365 558322037 /nfs/dbraw/zinc/32/20/37/558322037.db2.gz KMMDACVSABYORU-HXUWFJFHSA-N 1 0 412.917 4.178 50 30 HIEARO COc1ccc(C(=O)C(C(=S)Nc2cccc(C)c2)[n+]2ccc(N(C)C)cc2)cc1 ZINC000006401345 560630413 /nfs/dbraw/zinc/63/04/13/560630413.db2.gz YDWJWSNRYGWUDG-UHFFFAOYSA-O 1 0 420.558 4.408 50 30 HIEARO COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCC[N@H+](Cc2c[nH]c(C#N)c2)C1 ZINC000095501074 568635099 /nfs/dbraw/zinc/63/50/99/568635099.db2.gz SARKGDLJAPLCRK-HNNXBMFYSA-N 1 0 400.910 4.179 50 30 HIEARO CCc1cccc(NC(=O)N2CC[C@@]3(C2)Nc2cccnc2[NH+]=C3NC(C)(C)C)c1 ZINC000096310086 568724392 /nfs/dbraw/zinc/72/43/92/568724392.db2.gz ZYUYGRGTDHTBHS-QHCPKHFHSA-N 1 0 406.534 4.355 50 30 HIEARO Cc1c(CCOC(=O)C2C3CC4CC(C3)CC2C4)sc[n+]1CC(=O)c1ccccc1 ZINC000003176617 568859888 /nfs/dbraw/zinc/85/98/88/568859888.db2.gz URCBQYXSLDVBDB-UHFFFAOYSA-N 1 0 424.586 4.385 50 30 HIEARO C=CC[NH2+][C@@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 ZINC000012455870 568994885 /nfs/dbraw/zinc/99/48/85/568994885.db2.gz DVYWDYRMPIRCDV-OAHLLOKOSA-N 1 0 419.472 4.158 50 30 HIEARO C=C(C)C[N@@H+](CC)[C@H]1CCc2c(sc3ncn(CCCOC(C)C)c(=O)c32)C1 ZINC000015005221 569004121 /nfs/dbraw/zinc/00/41/21/569004121.db2.gz AHQSLKZSHLKDSD-KRWDZBQOSA-N 1 0 403.592 4.028 50 30 HIEARO C=CC[NH+](CC=C)[C@@H]1CCc2c(sc3ncn(Cc4ccccc4OC)c(=O)c23)C1 ZINC000014956301 569004135 /nfs/dbraw/zinc/00/41/35/569004135.db2.gz FBJJHCCSVKAVCB-GOSISDBHSA-N 1 0 421.566 4.046 50 30 HIEARO COC(=O)c1ccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000245241329 569055312 /nfs/dbraw/zinc/05/53/12/569055312.db2.gz AKEMZTCLVWDOLC-UHFFFAOYSA-N 1 0 411.505 4.195 50 30 HIEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008856369 571127970 /nfs/dbraw/zinc/12/79/70/571127970.db2.gz LVZQMOPRLDFXGG-HXUWFJFHSA-N 1 0 412.917 4.178 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CC[NH+](C5CCCCC5)CC4)[C@H]3C[C@H]12 ZINC000020756208 518662018 /nfs/dbraw/zinc/66/20/18/518662018.db2.gz DMMIXJHWIBEAFH-FYEJASGKSA-N 1 0 400.607 4.251 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1F ZINC000019973788 520602014 /nfs/dbraw/zinc/60/20/14/520602014.db2.gz OFHMBBSPCGOUKT-LJQANCHMSA-N 1 0 416.518 4.197 50 30 HIEARO O=C(C[n+]1nc(CNc2ccc(Cl)cc2)n2c1CCCCC2)c1ccc(F)cc1 ZINC000027027521 527195997 /nfs/dbraw/zinc/19/59/97/527195997.db2.gz VRMAPJXPKBMYCZ-UHFFFAOYSA-N 1 0 413.904 4.185 50 30 HIEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000019898801 558304533 /nfs/dbraw/zinc/30/45/33/558304533.db2.gz WFUUSZOGXYJQBH-SFHVURJKSA-N 1 0 419.308 4.133 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C)cc1 ZINC000019938572 558312937 /nfs/dbraw/zinc/31/29/37/558312937.db2.gz MSLCLGULPLBSTA-NRFANRHFSA-N 1 0 410.489 4.054 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccs1 ZINC000019938550 558312990 /nfs/dbraw/zinc/31/29/90/558312990.db2.gz YVPAZTQTPFFWQI-GOSISDBHSA-N 1 0 418.946 4.322 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccncc1 ZINC000019999116 558317665 /nfs/dbraw/zinc/31/76/65/558317665.db2.gz OFWWCFZVAKLZEU-QFIPXVFZSA-N 1 0 421.541 4.009 50 30 HIEARO C=CCOC[C@H](O)C[N@H+](Cc1cccn1Cc1ccccc1F)Cc1ccccc1 ZINC000004460036 558590353 /nfs/dbraw/zinc/59/03/53/558590353.db2.gz OVRYDRJSCUBSHS-XMMPIXPASA-N 1 0 408.517 4.241 50 30 HIEARO CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000005563578 560619178 /nfs/dbraw/zinc/61/91/78/560619178.db2.gz GSCQXKALHAYPIB-MOBKVPTQSA-N 1 0 406.526 4.183 50 30 HIEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)cc1 ZINC000018009872 560749429 /nfs/dbraw/zinc/74/94/29/560749429.db2.gz LAZAXLWGJYLTNH-QFIPXVFZSA-N 1 0 422.525 4.005 50 30 HIEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102511925 560815155 /nfs/dbraw/zinc/81/51/55/560815155.db2.gz SIXYKWOKTQTPKK-MOBKVPTQSA-N 1 0 406.526 4.102 50 30 HIEARO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020230147 568595212 /nfs/dbraw/zinc/59/52/12/568595212.db2.gz QLKSKVXPGLHBAH-JOCHJYFZSA-N 1 0 422.525 4.004 50 30 HIEARO C=C(C)C[N@@H+](CC)[C@@H]1CCc2c(sc3ncn(CCCOC(C)C)c(=O)c32)C1 ZINC000015005219 569004040 /nfs/dbraw/zinc/00/40/40/569004040.db2.gz AHQSLKZSHLKDSD-QGZVFWFLSA-N 1 0 403.592 4.028 50 30 HIEARO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[NH2+]Cc2ccccc2F)c1=O ZINC000019228525 569017854 /nfs/dbraw/zinc/01/78/54/569017854.db2.gz FVSPWYNUACJYFC-UHFFFAOYSA-N 1 0 416.880 4.200 50 30 HIEARO Clc1ccc(CN2CCC[C@@H]([NH2+]Cc3ccc(C#Cc4cncnc4)cc3)C2)cc1 ZINC000019720376 569018385 /nfs/dbraw/zinc/01/83/85/569018385.db2.gz QUYIEYYVTCISKF-RUZDIDTESA-N 1 0 416.956 4.284 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C)cc1 ZINC000006785073 569121543 /nfs/dbraw/zinc/12/15/43/569121543.db2.gz UCCBMHZUIOXWGI-MRJHHRETSA-N 1 0 410.514 4.050 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(Cl)c1 ZINC000006785312 569121720 /nfs/dbraw/zinc/12/17/20/569121720.db2.gz VISKNDAJASLFMV-GHNGSUTGSA-N 1 0 418.946 4.165 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CC[NH+](C5CCCCC5)CC4)[C@H]3C[C@@H]12 ZINC000020756203 518661919 /nfs/dbraw/zinc/66/19/19/518661919.db2.gz DMMIXJHWIBEAFH-LEKAPFLCSA-N 1 0 400.607 4.251 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1 ZINC000020171407 520602619 /nfs/dbraw/zinc/60/26/19/520602619.db2.gz QIINVWKDVILMOE-JOCHJYFZSA-N 1 0 422.525 4.005 50 30 HIEARO [NH2+]=C(NOC(=O)C(Cl)(Cl)Cl)c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000008648857 557798439 /nfs/dbraw/zinc/79/84/39/557798439.db2.gz YEJGYCPVLIVUAY-UHFFFAOYSA-N 1 0 422.095 4.453 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000019787843 558282021 /nfs/dbraw/zinc/28/20/21/558282021.db2.gz PZUISHGBBWKTNB-XLBCKKMLSA-N 1 0 422.500 4.145 50 30 HIEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000019883934 558301935 /nfs/dbraw/zinc/30/19/35/558301935.db2.gz BLGBHCJPYXFKRZ-LJQANCHMSA-N 1 0 416.880 4.009 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1cccnc1 ZINC000019999122 558317885 /nfs/dbraw/zinc/31/78/85/558317885.db2.gz UDFVUQDJGNNYNI-QFIPXVFZSA-N 1 0 421.541 4.009 50 30 HIEARO O=C(Nc1ccc(Cl)cc1)[C@@H]1c2cccc[n+]2CC(=O)N1c1ccc(Cl)cc1 ZINC000004874870 559195247 /nfs/dbraw/zinc/19/52/47/559195247.db2.gz YEHBDHJTKJFJCY-FQEVSTJZSA-O 1 0 413.284 4.008 50 30 HIEARO Cc1cccc(C)c1NC(=O)[C@H]1c2cccc[n+]2CC(=O)N1c1cccc(Cl)c1C ZINC000005006608 559227543 /nfs/dbraw/zinc/22/75/43/559227543.db2.gz CTLXENBCOZPNPK-HSZRJFAPSA-O 1 0 420.920 4.279 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc(F)cc5)CC4)[C@H]3C[C@@H]12 ZINC000061992805 560568517 /nfs/dbraw/zinc/56/85/17/560568517.db2.gz DYNOLVYTIQFOGO-MXCHMSEPSA-N 1 0 412.549 4.262 50 30 HIEARO CCc1ccccc1NC(=O)N1CC[C@@]2(C1)Nc1cccnc1[NH+]=C2NC(C)(C)C ZINC000096310070 568724084 /nfs/dbraw/zinc/72/40/84/568724084.db2.gz DXDWZFJSPDHGIY-QHCPKHFHSA-N 1 0 406.534 4.355 50 30 HIEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000004084966 568939916 /nfs/dbraw/zinc/93/99/16/568939916.db2.gz FQUGTMQIPAOEGK-YYDHDOSDSA-N 1 0 423.597 4.468 50 30 biogenic HIEARO CCOc1ccc(/C=C\C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1 ZINC000006078693 569005238 /nfs/dbraw/zinc/00/52/38/569005238.db2.gz KVABLDHEQSMFLE-DFOOEPSASA-N 1 0 424.517 4.169 50 30 biogenic HIEARO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Cl)c2)c1 ZINC000020166914 569007994 /nfs/dbraw/zinc/00/79/94/569007994.db2.gz RUBYJPACLQNJFQ-FQEVSTJZSA-N 1 0 412.917 4.097 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccco1 ZINC000020166770 569008008 /nfs/dbraw/zinc/00/80/08/569008008.db2.gz DMXJEYXUFMKXIL-NRFANRHFSA-N 1 0 410.514 4.207 50 30 HIEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[NH2+]CCO ZINC000016041554 569028154 /nfs/dbraw/zinc/02/81/54/569028154.db2.gz JREAFELZSSHHGP-NAMDQGSHSA-N 1 0 403.563 4.246 50 30 HIEARO Cc1c(=O)c2cccc(-c3nc(C#N)c(NCC[NH+](C)C)o3)c2oc1-c1ccccc1 ZINC000036360840 569151989 /nfs/dbraw/zinc/15/19/89/569151989.db2.gz YZCDCZZQRWHZTA-UHFFFAOYSA-N 1 0 414.465 4.269 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCc4ccc(OC)c(OC)c4)[C@H]3C[C@@H]12 ZINC000012659792 569402545 /nfs/dbraw/zinc/40/25/45/569402545.db2.gz VYLLNFJEMQLLQV-CVLVFTNCSA-N 1 0 413.558 4.150 50 30 HIEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3ccccc3)c(C#N)c(-c3ccsc3)c2C1 ZINC000012950057 569405137 /nfs/dbraw/zinc/40/51/37/569405137.db2.gz XYEVHDHICJNEPS-UHFFFAOYSA-N 1 0 420.563 4.400 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(Cc5ccccc5)CC4)[C@H]3C[C@@H]12 ZINC000019703257 569428732 /nfs/dbraw/zinc/42/87/32/569428732.db2.gz OZEZSCLKRONVDV-IUSCBXDMSA-N 1 0 408.586 4.118 50 30 HIEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([N@H+](C)Cc1ccsc1)C2 ZINC000014732449 845975723 /nfs/dbraw/zinc/97/57/23/845975723.db2.gz BOTFIBBLFXUFKL-IBGZPJMESA-N 1 0 412.603 4.136 50 30 HIEARO COc1ccc(-n2ncc([C@@H](C)[NH2+]Cc3ccc(C#Cc4cncnc4)cc3)c2C)cc1 ZINC000014958487 845994952 /nfs/dbraw/zinc/99/49/52/845994952.db2.gz MGBKAQTZWWCKNG-LJQANCHMSA-N 1 0 423.520 4.230 50 30 HIEARO C=C(C)C[N@@H+](CC)Cc1c(C(=O)N(C)CCc2ccccc2)nc2c(C)cccn12 ZINC000055197890 518600761 /nfs/dbraw/zinc/60/07/61/518600761.db2.gz ZKSSOBXODNCASM-UHFFFAOYSA-N 1 0 404.558 4.355 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000100191171 520655136 /nfs/dbraw/zinc/65/51/36/520655136.db2.gz YKHOZUFFJPGURJ-VOCPSOEZSA-N 1 0 422.500 4.145 50 30 HIEARO C[N@H+](CCCNC(=O)/C=C/c1cn(CCC#N)c2ccccc12)Cc1ccccc1 ZINC000040043406 522753875 /nfs/dbraw/zinc/75/38/75/522753875.db2.gz JZRSNILRSLDCQA-BUHFOSPRSA-N 1 0 400.526 4.206 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(C)cc1 ZINC000019787524 558281672 /nfs/dbraw/zinc/28/16/72/558281672.db2.gz XTGNITQMHGCMEC-OPAHAADXSA-N 1 0 418.537 4.315 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000019787845 558281965 /nfs/dbraw/zinc/28/19/65/558281965.db2.gz PZUISHGBBWKTNB-BXSCNJMXSA-N 1 0 422.500 4.145 50 30 HIEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F ZINC000019882556 558301592 /nfs/dbraw/zinc/30/15/92/558301592.db2.gz LUDOHFCNQIPLPO-LJQANCHMSA-N 1 0 416.880 4.009 50 30 HIEARO CCOc1ccc(C(=O)/C=C/c2cn(CN3CC[NH+](C)CC3)c3ccccc23)cc1 ZINC000020533516 558384965 /nfs/dbraw/zinc/38/49/65/558384965.db2.gz JUXHLKQLGSQYON-JLHYYAGUSA-N 1 0 403.526 4.141 50 30 HIEARO Cc1ccc(-c2c[n+](CC(=O)Nc3ccccc3C(F)(F)F)c3n2CCC3)cc1 ZINC000013759155 558591056 /nfs/dbraw/zinc/59/10/56/558591056.db2.gz GMDWLBFQKFYGFN-UHFFFAOYSA-O 1 0 400.424 4.355 50 30 HIEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)OCc1ccccc1 ZINC000017015641 558811864 /nfs/dbraw/zinc/81/18/64/558811864.db2.gz WAWUOCPDMVTPCY-UHFFFAOYSA-N 1 0 402.301 4.439 50 30 HIEARO Cc1ccc(NC(=[NH2+])Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)cc1 ZINC000018163424 558832419 /nfs/dbraw/zinc/83/24/19/558832419.db2.gz DNQBBFZKWCDKDV-UHFFFAOYSA-N 1 0 422.539 4.451 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccccc1 ZINC000100191181 559131674 /nfs/dbraw/zinc/13/16/74/559131674.db2.gz RZMYPCSNEHEULF-TVXVBNPNSA-N 1 0 404.510 4.006 50 30 HIEARO Cc1ccc(N2C(=O)C[n+]3ccccc3[C@]2(C)C(=O)Nc2ccc(Cl)cc2)cc1C ZINC000005006273 559227224 /nfs/dbraw/zinc/22/72/24/559227224.db2.gz NHOQGABQNCUYIL-XMMPIXPASA-O 1 0 420.920 4.145 50 30 HIEARO CC[NH+](CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(s1)c(C)ccc2OC ZINC000005122180 559248640 /nfs/dbraw/zinc/24/86/40/559248640.db2.gz SLOWDUHQIMCDTA-UHFFFAOYSA-N 1 0 422.554 4.474 50 30 HIEARO N#Cc1ccc(/C=C2\CN(c3ccccn3)C/C(=C/c3ccc(C#N)cc3)C2=O)cc1 ZINC000098007565 560759142 /nfs/dbraw/zinc/75/91/42/560759142.db2.gz YOFJQIGOKZOEGD-NQGGHMMCSA-N 1 0 402.457 4.381 50 30 HIEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102511933 560815140 /nfs/dbraw/zinc/81/51/40/560815140.db2.gz SIXYKWOKTQTPKK-HOGKFDNTSA-N 1 0 406.526 4.102 50 30 HIEARO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+](C)[C@H](C)c1ccc(-n2cnc3ccccc32)cc1 ZINC000108155844 560898161 /nfs/dbraw/zinc/89/81/61/560898161.db2.gz AYUWBYOVTNSKMM-HOYKHHGWSA-N 1 0 403.530 4.073 50 30 HIEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccccc2)cc1 ZINC000020082790 568587586 /nfs/dbraw/zinc/58/75/86/568587586.db2.gz ANVMJIRGBBCRSG-QFIPXVFZSA-N 1 0 422.525 4.005 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1 ZINC000020149946 568590675 /nfs/dbraw/zinc/59/06/75/568590675.db2.gz CGOZCAAYNTVHQV-JOCHJYFZSA-N 1 0 418.493 4.353 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C)cc1 ZINC000020171236 568592315 /nfs/dbraw/zinc/59/23/15/568592315.db2.gz VLZYMLCAJQXZOV-NRFANRHFSA-N 1 0 410.514 4.207 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(C)cc1 ZINC000020171238 568592408 /nfs/dbraw/zinc/59/24/08/568592408.db2.gz VLZYMLCAJQXZOV-OAQYLSRUSA-N 1 0 410.514 4.207 50 30 HIEARO Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000005883996 568828067 /nfs/dbraw/zinc/82/80/67/568828067.db2.gz DHFNDIPWOJLNNI-NHFXJNLRSA-N 1 0 412.917 4.022 50 30 HIEARO Cc1ccccc1[C@@H]1CC[N@H+](CCNC(=O)CC2=C(c3ccccc3)CCC2=O)C1 ZINC000670453193 568928671 /nfs/dbraw/zinc/92/86/71/568928671.db2.gz KFWLBZXVVUFOFW-OAQYLSRUSA-N 1 0 402.538 4.107 50 30 HIEARO CC(C)Oc1cccc(C(=O)[C@H]2CCC[N@H+](Cc3ccc(C#CCCO)cc3)C2)c1 ZINC000012708638 568995812 /nfs/dbraw/zinc/99/58/12/568995812.db2.gz UUTFZGARZAYLSG-DEOSSOPVSA-N 1 0 405.538 4.303 50 30 HIEARO COc1ccc([C@H](CNc2oc(-c3cccnc3)nc2C#N)[NH+]2CCCCC2)cc1 ZINC000035673066 569048645 /nfs/dbraw/zinc/04/86/45/569048645.db2.gz QWGLOLNXRQYVMW-NRFANRHFSA-N 1 0 403.486 4.256 50 30 HIEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Cl)c1 ZINC000009240786 571240727 /nfs/dbraw/zinc/24/07/27/571240727.db2.gz SSADOHHUKNRCFT-YDJIHCHBSA-N 1 0 424.884 4.070 50 30 HIEARO CC(=O)Oc1ccc(C(C)=NN2CC[NH+](Cc3cccc4ccccc43)CC2)cc1 ZINC000254855697 854216128 /nfs/dbraw/zinc/21/61/28/854216128.db2.gz VFJDOAOXHRJGQU-UHFFFAOYSA-N 1 0 401.510 4.307 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CC[NH+](C5CCCCC5)CC4)[C@H]3C[C@H]12 ZINC000020756197 518660592 /nfs/dbraw/zinc/66/05/92/518660592.db2.gz DMMIXJHWIBEAFH-BBPVLXATSA-N 1 0 400.607 4.251 50 30 HIEARO C=CC[N@H+]1CCc2ccc(O[C@@H](C)C(=O)NCc3ccco3)cc2[C@H]1c1ccccc1 ZINC000034667417 518870335 /nfs/dbraw/zinc/87/03/35/518870335.db2.gz CCTNGFHXCJNXJK-UQBPGWFLSA-N 1 0 416.521 4.497 50 30 HIEARO C=CC[N@H+]1CCc2ccc(O[C@@H](C)C(=O)NCc3ccco3)cc2[C@@H]1c1ccccc1 ZINC000034667415 518871373 /nfs/dbraw/zinc/87/13/73/518871373.db2.gz CCTNGFHXCJNXJK-DFBJGRDBSA-N 1 0 416.521 4.497 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1 ZINC000020119908 520602465 /nfs/dbraw/zinc/60/24/65/520602465.db2.gz YLKOFOZCYJQTJM-QFIPXVFZSA-N 1 0 422.525 4.005 50 30 HIEARO COc1ccc([C@H](C[NH2+]Cc2ccc(N(C)CCC#N)cc2)N2CCCCC2)cc1 ZINC000022925634 525362022 /nfs/dbraw/zinc/36/20/22/525362022.db2.gz HEJJGMIWEIBXGR-VWLOTQADSA-N 1 0 406.574 4.362 50 30 HIEARO Cc1ccc(NC(=[NH2+])Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)cc1C ZINC000001890730 557294343 /nfs/dbraw/zinc/29/43/43/557294343.db2.gz ZQNREZVADFWYSW-UHFFFAOYSA-N 1 0 413.934 4.391 50 30 HIEARO CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000019927960 558308356 /nfs/dbraw/zinc/30/83/56/558308356.db2.gz SKLHFNPARQOLBP-QFIPXVFZSA-N 1 0 424.516 4.479 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1ccncc1 ZINC000019999119 558317829 /nfs/dbraw/zinc/31/78/29/558317829.db2.gz OFWWCFZVAKLZEU-JOCHJYFZSA-N 1 0 421.541 4.009 50 30 HIEARO CC1(C)SC(=S)N(Cc2ccccc2)[C@H]1[N+](=O)C=CCc1ccc([N+](=O)[O-])o1 ZINC000004423681 558543602 /nfs/dbraw/zinc/54/36/02/558543602.db2.gz YTXOXWIHNZWOQD-HDVPVRFFSA-N 1 0 417.512 4.421 50 30 HIEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)cc1 ZINC000017044766 558812818 /nfs/dbraw/zinc/81/28/18/558812818.db2.gz HLLKFWDJJPPZKA-JOCHJYFZSA-N 1 0 422.525 4.004 50 30 HIEARO CCCCCCCCC(=O)O[C@@H](COCc1ccccc1)C[N+]1(C)CCOCC1 ZINC000097949449 558983828 /nfs/dbraw/zinc/98/38/28/558983828.db2.gz TUIKKHVPRCVFLY-HSZRJFAPSA-N 1 0 406.587 4.342 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc(F)cc5)CC4)[C@H]3C[C@H]12 ZINC000061992808 560568672 /nfs/dbraw/zinc/56/86/72/560568672.db2.gz DYNOLVYTIQFOGO-FYEJASGKSA-N 1 0 412.549 4.262 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccccc5F)CC4)[C@H]3C[C@H]12 ZINC000061997013 560568879 /nfs/dbraw/zinc/56/88/79/560568879.db2.gz FZFNSVTYWBAPRB-MAMHGHJKSA-N 1 0 412.549 4.262 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)o1 ZINC000005488645 560597655 /nfs/dbraw/zinc/59/76/55/560597655.db2.gz PSECANMZWVVVCU-WOOAAIBNSA-N 1 0 416.905 4.005 50 30 HIEARO C[C@@H]1CCc2c(sc3ncnc(N4CCC[N@H+](Cc5ccc(C#N)cc5)CC4)c23)C1 ZINC000012569391 568861344 /nfs/dbraw/zinc/86/13/44/568861344.db2.gz KIFFDDFGRFQDTO-QGZVFWFLSA-N 1 0 417.582 4.400 50 30 HIEARO N#Cc1ccc(Cn2ccc([C@@H]3CCC[N@H+](Cc4ccc(C#N)cc4F)C3)n2)c(F)c1 ZINC000058004630 568873810 /nfs/dbraw/zinc/87/38/10/568873810.db2.gz XCTOFBXZUPMCBG-OAQYLSRUSA-N 1 0 417.463 4.333 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC(O)(Cc5ccccc5)CC4)[C@H]3C[C@@H]12 ZINC000004084361 568939665 /nfs/dbraw/zinc/93/96/65/568939665.db2.gz ARYDPXCLLLRKHT-HROMDODWSA-N 1 0 423.597 4.370 50 30 biogenic HIEARO C=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccccc4)c(C(F)(F)F)nn32)CC1 ZINC000005268925 568964976 /nfs/dbraw/zinc/96/49/76/568964976.db2.gz LAPDXCKBPSZTNS-UHFFFAOYSA-N 1 0 415.463 4.422 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C)o1 ZINC000006294608 569038074 /nfs/dbraw/zinc/03/80/74/569038074.db2.gz PSECANMZWVVVCU-LFVOPCPISA-N 1 0 416.905 4.005 50 30 HIEARO CCOC(=O)C1(Cc2ccccc2)CC[NH+](Cc2ccc(C#CC(C)(C)O)cc2)CC1 ZINC000012573747 845876228 /nfs/dbraw/zinc/87/62/28/845876228.db2.gz WWYLKNZCZWLOLZ-UHFFFAOYSA-N 1 0 419.565 4.197 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc(OC)cc5)CC4)[C@H]3C[C@H]12 ZINC000082051523 852543679 /nfs/dbraw/zinc/54/36/79/852543679.db2.gz QFCBTOZSDBUXDI-CFXNPWLASA-N 1 0 424.585 4.131 50 30 HIEARO C#CC[N@H+](Cc1ccco1)C1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1 ZINC000023129347 518263016 /nfs/dbraw/zinc/26/30/16/518263016.db2.gz ITLNCMUWDKNYEY-UHFFFAOYSA-N 1 0 405.542 4.056 50 30 HIEARO C=CC[N@@H+](CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1cccn1C)C1CCCC1 ZINC000036342440 518755306 /nfs/dbraw/zinc/75/53/06/518755306.db2.gz HMNSGRQDPMSARC-QHCPKHFHSA-N 1 0 408.521 4.273 50 30 HIEARO CCN(CCC#N)c1ccc(C[NH2+]C[C@@H](c2ccc(F)cc2)N2CCOCC2)c(C)c1 ZINC000022933204 520979534 /nfs/dbraw/zinc/97/95/34/520979534.db2.gz GWNJXJKWEDSSMF-VWLOTQADSA-N 1 0 424.564 4.037 50 30 HIEARO CCCCc1ccc(NC(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCC3)cc1 ZINC000016956139 521279353 /nfs/dbraw/zinc/27/93/53/521279353.db2.gz JGDIQYCUKGSFBU-UHFFFAOYSA-O 1 0 404.534 4.379 50 30 HIEARO N#Cc1cccc(OCC[NH+]2CCC3(C[C@@H]3c3nnc(-c4ccccc4)o3)CC2)c1 ZINC000071889702 557298045 /nfs/dbraw/zinc/29/80/45/557298045.db2.gz JCLWJSLURRDNOV-OAQYLSRUSA-N 1 0 400.482 4.257 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(F)cc1 ZINC000019771516 558279961 /nfs/dbraw/zinc/27/99/61/558279961.db2.gz VEMJXTVEBYZPSM-NRFANRHFSA-N 1 0 410.489 4.054 50 30 HIEARO COc1ccc(/C(C)=N\N2CC[NH+](Cc3cccc4ccccc43)CC2)cc1OC ZINC000019773301 558280517 /nfs/dbraw/zinc/28/05/17/558280517.db2.gz PFSMSTCAHBTFIK-XHPQRKPJSA-N 1 0 403.526 4.399 50 30 HIEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)c1cccc([N+](=O)[O-])c1 ZINC000013779120 558592834 /nfs/dbraw/zinc/59/28/34/558592834.db2.gz QZVQGJUYQZVBMJ-UHFFFAOYSA-N 1 0 417.272 4.487 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(C)cc1 ZINC000100635485 559137174 /nfs/dbraw/zinc/13/71/74/559137174.db2.gz MVBMZSPVANJNCA-KROBSHITSA-N 1 0 418.537 4.315 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(C)c5)CC4)[C@H]3C[C@H]12 ZINC000061999363 560565286 /nfs/dbraw/zinc/56/52/86/560565286.db2.gz XQXNTSRSLXYYTI-CFXNPWLASA-N 1 0 408.586 4.431 50 30 HIEARO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020230145 568595102 /nfs/dbraw/zinc/59/51/02/568595102.db2.gz QLKSKVXPGLHBAH-QFIPXVFZSA-N 1 0 422.525 4.004 50 30 HIEARO Cc1cccc(CC(=O)N2CCC3(CC2)Nc2cccnc2[NH+]=C3NC(C)(C)C)c1 ZINC000096309758 568673953 /nfs/dbraw/zinc/67/39/53/568673953.db2.gz ABGYWQMRWRYBAK-UHFFFAOYSA-N 1 0 405.546 4.028 50 30 HIEARO CC(C)(C)NC1=[NH+]c2ncccc2N[C@]12CCN(C(=O)Nc1ccc3c(c1)CCC3)C2 ZINC000096310084 568724415 /nfs/dbraw/zinc/72/44/15/568724415.db2.gz XHRMEJNUFHDHIF-DEOSSOPVSA-N 1 0 418.545 4.281 50 30 HIEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@@](CO)(Cc3cccc(Cl)c3)C2)cc1 ZINC000013594484 569000324 /nfs/dbraw/zinc/00/03/24/569000324.db2.gz SXMJDSFQLMRDNK-RUZDIDTESA-N 1 0 411.973 4.280 50 30 HIEARO Fc1ccc(N[C@@H]2CCC[N@H+](Cc3ccc(C#Cc4cncnc4)cc3)C2)cc1F ZINC000014957352 569004271 /nfs/dbraw/zinc/00/42/71/569004271.db2.gz NFKIJFHTVCDVKQ-JOCHJYFZSA-N 1 0 404.464 4.231 50 30 HIEARO COc1ccc(OC)c(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000239025345 569053903 /nfs/dbraw/zinc/05/39/03/569053903.db2.gz BLQNAGQSLBMBRN-UHFFFAOYSA-N 1 0 413.521 4.425 50 30 HIEARO C[NH+](C)[C@H](CNc1oc(-c2ccc(Br)o2)nc1C#N)c1cccs1 ZINC000027794178 569395329 /nfs/dbraw/zinc/39/53/29/569395329.db2.gz UHTMVMQDATWUPN-LLVKDONJSA-N 1 0 407.293 4.345 50 30 HIEARO CCOc1ccc(C=NN2CC[NH+](Cc3cccc4ccccc43)CC2)cc1OC ZINC000254646442 854213569 /nfs/dbraw/zinc/21/35/69/854213569.db2.gz SWNRWCZQJHABCK-UHFFFAOYSA-N 1 0 403.526 4.399 50 30 HIEARO O=[N+]([O-])c1cccc(C=C2CCC(C=[NH+][N-]c3ccccc3)=C2N2CCOCC2)c1 ZINC000254897700 854215919 /nfs/dbraw/zinc/21/59/19/854215919.db2.gz NISKRIREXXWCNM-ZOUBAHHOSA-N 1 0 404.470 4.456 50 30 HIEARO CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CC[NH+](C[C@H](C)CC)CC2)C1=O ZINC000299758789 854280701 /nfs/dbraw/zinc/28/07/01/854280701.db2.gz LTHAGHVMBMWHGY-RLWLMLJZSA-N 1 0 423.601 4.081 50 30 HIEARO C#CCN(CC=C)C(=O)c1cccc(OC2CC[NH+](CCc3ccccc3)CC2)c1 ZINC000020857236 518257189 /nfs/dbraw/zinc/25/71/89/518257189.db2.gz BMJPFIDWKGCAMK-UHFFFAOYSA-N 1 0 402.538 4.034 50 30 HIEARO C=CC[N@H+]1CCc2ccc(O[C@H](C)C(=O)NCc3ccco3)cc2[C@H]1c1ccccc1 ZINC000034667418 518871233 /nfs/dbraw/zinc/87/12/33/518871233.db2.gz CCTNGFHXCJNXJK-KBMIEXCESA-N 1 0 416.521 4.497 50 30 HIEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)noc1N1CCCCC1 ZINC000036249859 518992307 /nfs/dbraw/zinc/99/23/07/518992307.db2.gz RTZXILRZMDPBSP-OAQYLSRUSA-N 1 0 413.562 4.107 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccs1 ZINC000019973778 520600021 /nfs/dbraw/zinc/60/00/21/520600021.db2.gz NRZILJVAPKFOGY-HXUWFJFHSA-N 1 0 412.555 4.367 50 30 HIEARO N#Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000032912918 526600674 /nfs/dbraw/zinc/60/06/74/526600674.db2.gz AUINWKSOODOXDG-UHFFFAOYSA-N 1 0 410.521 4.128 50 30 HIEARO COc1ccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)c(OC)c1OC ZINC000019773036 558280604 /nfs/dbraw/zinc/28/06/04/558280604.db2.gz UKANJMNUMKNXKX-YZSQISJMSA-N 1 0 419.525 4.017 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C)cc1 ZINC000020130036 558337077 /nfs/dbraw/zinc/33/70/77/558337077.db2.gz FEBAMHYCYQYWMD-QFIPXVFZSA-N 1 0 406.526 4.224 50 30 HIEARO CCN(Cc1cccc(F)c1)Cc1nc2sc3c(c2c(=O)n1CC#N)CCCC3 ZINC000014237113 558642026 /nfs/dbraw/zinc/64/20/26/558642026.db2.gz NINPBUZVHJCKNP-UHFFFAOYSA-N 1 0 410.518 4.022 50 30 HIEARO COCC[C@@H]1CCCC[N@H+](CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)C1 ZINC000097095268 558991909 /nfs/dbraw/zinc/99/19/09/558991909.db2.gz JDSBJGYTIYDWDC-FQEVSTJZSA-N 1 0 408.546 4.043 50 30 HIEARO CC[NH+](CC)CCOC(=O)c1ccc(/N=C/c2cc(Br)ccc2O)cc1 ZINC000098212992 559128125 /nfs/dbraw/zinc/12/81/25/559128125.db2.gz DXGZDQWIUJPWEM-HYARGMPZSA-N 1 0 419.319 4.404 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc(F)cc5)CC4)[C@H]3C[C@@H]12 ZINC000061992807 560568662 /nfs/dbraw/zinc/56/86/62/560568662.db2.gz DYNOLVYTIQFOGO-LEKAPFLCSA-N 1 0 412.549 4.262 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccccc5F)CC4)[C@H]3C[C@@H]12 ZINC000061997012 560568851 /nfs/dbraw/zinc/56/88/51/560568851.db2.gz FZFNSVTYWBAPRB-CVLVFTNCSA-N 1 0 412.549 4.262 50 30 HIEARO Cc1ccc(-c2c[n+](CC(=O)Nc3nc(-c4ccccc4)cs3)c3n2CCC3)cc1 ZINC000017247961 560704840 /nfs/dbraw/zinc/70/48/40/560704840.db2.gz DDKFINRZCZPHSQ-UHFFFAOYSA-O 1 0 415.542 4.459 50 30 HIEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000104198267 560849616 /nfs/dbraw/zinc/84/96/16/560849616.db2.gz YDCWPCVSJXEITH-NHFXJNLRSA-N 1 0 412.917 4.022 50 30 HIEARO C=C(C)CC[C@@H](C)[NH+]1CCC(Oc2ccc(C(=O)NCCOC)cc2Cl)CC1 ZINC000012298786 568994171 /nfs/dbraw/zinc/99/41/71/568994171.db2.gz QETBXBZYEDQIEJ-QGZVFWFLSA-N 1 0 408.970 4.304 50 30 HIEARO C=CCOc1ccccc1C[N@H+]1CCC[C@H](CCC(=O)N(C)CCc2ccccn2)C1 ZINC000012306383 568994246 /nfs/dbraw/zinc/99/42/46/568994246.db2.gz RRRFLODBTHEZJR-JOCHJYFZSA-N 1 0 421.585 4.340 50 30 HIEARO Cc1c([C@H](C)[NH2+]Cc2ccc(C#CC(C)(C)O)s2)cnn1-c1ccc(F)cc1F ZINC000014952342 569004206 /nfs/dbraw/zinc/00/42/06/569004206.db2.gz FILCXVRIQARGRB-AWEZNQCLSA-N 1 0 415.509 4.494 50 30 HIEARO N#Cc1cccc(NC(=O)C[n+]2c3cc(C(F)(F)F)ccc3n3c2CCCCC3)c1 ZINC000015973726 569025188 /nfs/dbraw/zinc/02/51/88/569025188.db2.gz LKCILZRLNTTZDD-UHFFFAOYSA-O 1 0 413.423 4.184 50 30 HIEARO CC1(C)SC(=S)N(Cc2ccccc2)[C@@H]1[N+](=O)Cc1cccc([N+](=O)[O-])c1 ZINC000001895619 569057150 /nfs/dbraw/zinc/05/71/50/569057150.db2.gz GGVBKKUCEDNZDY-OJSPLJLUSA-N 1 0 401.513 4.163 50 30 HIEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH+]3CCC(Cc4ccccc4)CC3)C(=O)O[C@@H]1C2 ZINC000252693810 569320170 /nfs/dbraw/zinc/32/01/70/569320170.db2.gz FQUGTMQIPAOEGK-OHUMUTJISA-N 1 0 423.597 4.468 50 30 HIEARO Cc1c(C[N@@H+]2CCCC23CCN(c2ccc(C(F)(F)F)cn2)CC3)cc(C#N)n1C ZINC000072429758 569384235 /nfs/dbraw/zinc/38/42/35/569384235.db2.gz KQWPBZWOJFFOIF-UHFFFAOYSA-N 1 0 417.479 4.254 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC([NH+]5CCCCC5)CC4)[C@H]3C[C@H]12 ZINC000012885031 569404595 /nfs/dbraw/zinc/40/45/95/569404595.db2.gz LWCXKNMSQYVAHH-FYEJASGKSA-N 1 0 400.607 4.251 50 30 HIEARO N#Cc1cc([N+](=O)[O-])ccc1N1CCC[N@H+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000009752516 571284302 /nfs/dbraw/zinc/28/43/02/571284302.db2.gz FPXLKMMHNSDJPG-UHFFFAOYSA-N 1 0 404.392 4.198 50 30 HIEARO Cc1ccc(C(=O)C(C(=S)NCc2ccc3c(c2)OCO3)[n+]2ccccc2)cc1C ZINC000006846134 845219456 /nfs/dbraw/zinc/21/94/56/845219456.db2.gz HFGYAZKZQLDLTG-UHFFFAOYSA-O 1 0 419.526 4.048 50 30 HIEARO C=CC[N@H+]1CCc2ccc(O[C@H](C)C(=O)NCc3ccco3)cc2[C@@H]1c1ccccc1 ZINC000034667416 518870821 /nfs/dbraw/zinc/87/08/21/518870821.db2.gz CCTNGFHXCJNXJK-CLOONOSVSA-N 1 0 416.521 4.497 50 30 HIEARO C=C[C@@](C)(O)C[N@H+](CCC)Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[nH]1 ZINC000036206472 519298118 /nfs/dbraw/zinc/29/81/18/519298118.db2.gz SCQLSHLABFTSHY-HSZRJFAPSA-N 1 0 411.571 4.417 50 30 HIEARO CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CC[NH+](C[C@@H](C)CC)CC2)C1=O ZINC000299758786 519337675 /nfs/dbraw/zinc/33/76/75/519337675.db2.gz LTHAGHVMBMWHGY-LVXARBLLSA-N 1 0 423.601 4.081 50 30 HIEARO COc1ccc(/C=N\N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1OC ZINC000022078538 523457727 /nfs/dbraw/zinc/45/77/27/523457727.db2.gz UGIIZKWTHJDDFZ-OOAXWGSJSA-N 1 0 415.537 4.445 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)o1 ZINC000019938558 558312985 /nfs/dbraw/zinc/31/29/85/558312985.db2.gz ZRRACCLSSHBJMB-IBGZPJMESA-N 1 0 416.905 4.162 50 30 HIEARO CCOc1ccc(NC(=S)N[C@H](C)[C@@H](c2ccccc2)N2CC[NH+](C)CC2)cc1 ZINC000022928348 558363894 /nfs/dbraw/zinc/36/38/94/558363894.db2.gz DOMCOOGTMDHXLE-GCJKJVERSA-N 1 0 412.603 4.160 50 30 HIEARO COc1cccc(/C=N/c2ccc(OC[C@@H](O)C[N@H+]3[C@H](C)CCC[C@@H]3C)cc2)c1O ZINC000004754069 559050602 /nfs/dbraw/zinc/05/06/02/559050602.db2.gz BDVWBPNTQNOQKA-ONFFYBLVSA-N 1 0 412.530 4.154 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1F ZINC000020029231 568586482 /nfs/dbraw/zinc/58/64/82/568586482.db2.gz YZWDGIFIAWASDP-OAQYLSRUSA-N 1 0 410.489 4.054 50 30 HIEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccccc2)cc1 ZINC000020082786 568587615 /nfs/dbraw/zinc/58/76/15/568587615.db2.gz ANVMJIRGBBCRSG-JOCHJYFZSA-N 1 0 422.525 4.005 50 30 HIEARO C[C@@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1c1nc(-c2cccnc2)nc2ccccc21 ZINC000225609938 568775874 /nfs/dbraw/zinc/77/58/74/568775874.db2.gz ZMNDVRQLLJCYSE-LJQANCHMSA-N 1 0 420.520 4.274 50 30 HIEARO COc1ccc(C(=O)N=C(Nc2ccccc2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000015729084 568979612 /nfs/dbraw/zinc/97/96/12/568979612.db2.gz IAPMLIHIRTWFIT-UHFFFAOYSA-N 1 0 420.557 4.254 50 30 HIEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@](CO)(CCCc3ccccc3)C2)s1 ZINC000015065530 569004427 /nfs/dbraw/zinc/00/44/27/569004427.db2.gz YGFJQMYXLGHSQQ-RUZDIDTESA-N 1 0 411.611 4.468 50 30 HIEARO C[N@H+](CCc1ccccc1)[C@@H]1CCCN(Cc2ccc(C#Cc3cncnc3)cc2)C1 ZINC000019838087 569018549 /nfs/dbraw/zinc/01/85/49/569018549.db2.gz XLCKUDBADPUXEG-HHHXNRCGSA-N 1 0 410.565 4.015 50 30 HIEARO Cc1ccc(C[N@H+]2CC[C@@H](CN(C)C(=O)CSCc3ccc(C#N)cc3)C2)s1 ZINC000328591716 569415112 /nfs/dbraw/zinc/41/51/12/569415112.db2.gz YUSPXIPLOWRWGG-FQEVSTJZSA-N 1 0 413.612 4.142 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000019808918 569430482 /nfs/dbraw/zinc/43/04/82/569430482.db2.gz VSOBKJAREKPKGB-FQEVSTJZSA-N 1 0 412.917 4.260 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccs1 ZINC000008838308 571123505 /nfs/dbraw/zinc/12/35/05/571123505.db2.gz RACPCKRHTWFKLU-YDJIHCHBSA-N 1 0 424.522 4.258 50 30 HIEARO Fc1ccccc1-n1ncc2c1CCC[C@H]2[NH2+]Cc1ccc(C#Cc2cncnc2)cc1 ZINC000012745232 845889215 /nfs/dbraw/zinc/88/92/15/845889215.db2.gz VEVOGWYSKLSCEH-XMMPIXPASA-N 1 0 423.495 4.368 50 30 HIEARO C=CCC[C@@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146870 518718007 /nfs/dbraw/zinc/71/80/07/518718007.db2.gz MVUJHDCNXBZWQZ-FYYLOGMGSA-N 1 0 412.505 4.157 50 30 HIEARO C[N@H+](Cc1ccc(C#CC(C)(C)O)s1)[C@@H]1CCCN(Cc2ccccc2F)C1 ZINC000020598889 523203672 /nfs/dbraw/zinc/20/36/72/523203672.db2.gz MGGROYNCQQNYRE-LJQANCHMSA-N 1 0 400.563 4.106 50 30 HIEARO N#Cc1nc(-c2ccc(Br)o2)oc1NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000032124439 526785025 /nfs/dbraw/zinc/78/50/25/526785025.db2.gz IDISSHSNVRCLKY-GXTWGEPZSA-N 1 0 405.296 4.245 50 30 HIEARO N#Cc1cccc(OCC[NH+]2CCC3(C[C@H]3c3nnc(-c4cccc(F)c4)o3)CC2)c1 ZINC000071890589 557317933 /nfs/dbraw/zinc/31/79/33/557317933.db2.gz MUKHZVFREFKFGM-NRFANRHFSA-N 1 0 418.472 4.396 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(C)cc1 ZINC000019787526 558281697 /nfs/dbraw/zinc/28/16/97/558281697.db2.gz XTGNITQMHGCMEC-MDOTZGTBSA-N 1 0 418.537 4.315 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000019817605 558287962 /nfs/dbraw/zinc/28/79/62/558287962.db2.gz BSAZBKZMBTVTJP-HXUWFJFHSA-N 1 0 412.917 4.260 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1 ZINC000020119910 558337020 /nfs/dbraw/zinc/33/70/20/558337020.db2.gz YLKOFOZCYJQTJM-JOCHJYFZSA-N 1 0 422.525 4.005 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C)o1 ZINC000020131831 558337265 /nfs/dbraw/zinc/33/72/65/558337265.db2.gz WDBNPISYVXPLFE-OAQYLSRUSA-N 1 0 422.481 4.254 50 30 HIEARO C=CCOC[C@@H](O)C[N@H+](Cc1cccn1Cc1ccccc1F)Cc1ccccc1 ZINC000004460037 558590380 /nfs/dbraw/zinc/59/03/80/558590380.db2.gz OVRYDRJSCUBSHS-DEOSSOPVSA-N 1 0 408.517 4.241 50 30 HIEARO COc1cccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)c1 ZINC000013779060 558592939 /nfs/dbraw/zinc/59/29/39/558592939.db2.gz BTLAYKDQUVMCTK-UHFFFAOYSA-O 1 0 417.316 4.343 50 30 HIEARO CC(C)(C)[C@@H](C[N@@H+]1CCc2ccccc2C1)NC(=O)Nc1ccc(OCC#N)cc1 ZINC000072289412 558723101 /nfs/dbraw/zinc/72/31/01/558723101.db2.gz LNBAKXVNRWBQSE-JOCHJYFZSA-N 1 0 406.530 4.183 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1cccc(F)c1 ZINC000100191117 559131703 /nfs/dbraw/zinc/13/17/03/559131703.db2.gz RXJZVDFJMZDPGF-ZVQQDINOSA-N 1 0 422.500 4.145 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1 ZINC000005564189 560615634 /nfs/dbraw/zinc/61/56/34/560615634.db2.gz FSMZRTZFLOVYRV-HOGKFDNTSA-N 1 0 406.526 4.149 50 30 HIEARO C[C@H](CCc1ccco1)[N@H+](C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@H]12 ZINC000105380134 560871337 /nfs/dbraw/zinc/87/13/37/560871337.db2.gz RFDZLHQISAXUIQ-OLRDJSGMSA-N 1 0 401.547 4.060 50 30 HIEARO C[C@H](C#N)CSc1ccccc1NC(=O)C[NH2+][C@]1(CO)C[C@@H](C)CC(C)(C)C1 ZINC000106922135 560894418 /nfs/dbraw/zinc/89/44/18/560894418.db2.gz CYAUFBFVVKTCCG-GSHUGGBRSA-N 1 0 403.592 4.044 50 30 HIEARO COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)C[NH+]3CCCCC3)c3ccccc23)cc1 ZINC000020439344 568607423 /nfs/dbraw/zinc/60/74/23/568607423.db2.gz OKSYQPKZVZXOAH-YDYPUGOESA-N 1 0 418.537 4.393 50 30 HIEARO Cc1ccc(C(=O)N2CCC3(CC2)Nc2cccnc2[NH+]=C3NC2CCCC2)cc1F ZINC000096309718 568724042 /nfs/dbraw/zinc/72/40/42/568724042.db2.gz IMSMNNWMSNLXRZ-UHFFFAOYSA-N 1 0 421.520 4.383 50 30 HIEARO C[C@H](C(=O)Nc1ccc2ccccc2c1)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000028961562 568813673 /nfs/dbraw/zinc/81/36/73/568813673.db2.gz CMWJODRNRBOHGA-HXUWFJFHSA-N 1 0 412.537 4.246 50 30 HIEARO C=CCOc1ccccc1C[N@H+]1CCC[C@@H](CCC(=O)N(C)CCc2ccccn2)C1 ZINC000012306381 568994272 /nfs/dbraw/zinc/99/42/72/568994272.db2.gz RRRFLODBTHEZJR-QFIPXVFZSA-N 1 0 421.585 4.340 50 30 HIEARO CC[N@@H+](Cc1ccc(C#CCCO)cc1)C[C@@H]1CCCN(CCc2cccc(F)c2)C1 ZINC000012754885 568996301 /nfs/dbraw/zinc/99/63/01/568996301.db2.gz ULVJKEJNMYXWNC-SANMLTNESA-N 1 0 422.588 4.336 50 30 HIEARO Fc1ccc(N[C@H]2CCC[N@H+](Cc3ccc(C#Cc4cncnc4)cc3)C2)cc1F ZINC000014957356 569004223 /nfs/dbraw/zinc/00/42/23/569004223.db2.gz NFKIJFHTVCDVKQ-QFIPXVFZSA-N 1 0 404.464 4.231 50 30 HIEARO O=C(NC[C@@H]1CCC[N@H+](CC#Cc2ccccc2)C1)C1(c2ccc(Cl)cc2)CC1 ZINC000015067764 569004388 /nfs/dbraw/zinc/00/43/88/569004388.db2.gz OTIKFPBOLJMUNU-NRFANRHFSA-N 1 0 406.957 4.252 50 30 HIEARO Cc1cc2c(cc1C)[n+](CC(=O)c1cccc([N+](=O)[O-])c1)cn2Cc1ccccc1 ZINC000004542291 569012556 /nfs/dbraw/zinc/01/25/56/569012556.db2.gz MIJBANSSPYIHPB-UHFFFAOYSA-N 1 0 400.458 4.385 50 30 HIEARO CCn1cc(C[N@@H+]2CCCC23CCN(c2ccc(C(F)(F)F)cn2)CC3)cc1C#N ZINC000072425968 569384202 /nfs/dbraw/zinc/38/42/02/569384202.db2.gz AJVYSGAEJXNGGY-UHFFFAOYSA-N 1 0 417.479 4.428 50 30 HIEARO Cc1ccc(C)c(NC(=S)C(C(=O)c2ccc3c(c2)OCCO3)[n+]2ccccc2)c1 ZINC000003365242 845012802 /nfs/dbraw/zinc/01/28/02/845012802.db2.gz GAMJXBVZDSIUCM-UHFFFAOYSA-O 1 0 419.526 4.413 50 30 HIEARO NC(=[NH2+])NN=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 ZINC000033362280 526818168 /nfs/dbraw/zinc/81/81/68/526818168.db2.gz SHCUJEPVVBZGSR-QPSGOUHRSA-N 1 0 416.106 4.152 50 30 HIEARO C[C@H](C(=O)c1ccc(Br)cc1)[n+]1cccc(NC(=O)c2ccccc2)c1 ZINC000001955977 557297636 /nfs/dbraw/zinc/29/76/36/557297636.db2.gz BBRDFJMWTKZYHB-OAHLLOKOSA-O 1 0 410.291 4.433 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000019817602 558287927 /nfs/dbraw/zinc/28/79/27/558287927.db2.gz BSAZBKZMBTVTJP-FQEVSTJZSA-N 1 0 412.917 4.260 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1F ZINC000019973787 558316871 /nfs/dbraw/zinc/31/68/71/558316871.db2.gz OFHMBBSPCGOUKT-IBGZPJMESA-N 1 0 416.518 4.197 50 30 HIEARO C=C(C)CC[C@@H](C)[NH+]1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CC(C)C ZINC000014535392 558689184 /nfs/dbraw/zinc/68/91/84/558689184.db2.gz LJVOYJAIDNCNPP-HXUWFJFHSA-N 1 0 412.578 4.081 50 30 HIEARO C/C(=N\OCC(=O)Nc1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C)c1ccc(C)cc1 ZINC000004599525 558835275 /nfs/dbraw/zinc/83/52/75/558835275.db2.gz DHAWWLQYUZVNEP-CVKSISIWSA-N 1 0 424.570 4.467 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(Cc5ccccc5)CC4)[C@H]3C[C@H]12 ZINC000072324084 558861472 /nfs/dbraw/zinc/86/14/72/558861472.db2.gz OZEZSCLKRONVDV-DHWOPMESSA-N 1 0 408.586 4.118 50 30 HIEARO Cc1ccc(N2C(=O)C[n+]3ccccc3[C@@]2(C)C(=O)Nc2ccc(Cl)cc2)cc1C ZINC000005006272 559227200 /nfs/dbraw/zinc/22/72/00/559227200.db2.gz NHOQGABQNCUYIL-DEOSSOPVSA-O 1 0 420.920 4.145 50 30 HIEARO CCc1cccc(C)c1N1C(=O)C[n+]2ccccc2[C@H]1C(=O)Nc1ccc(Cl)cc1 ZINC000005006417 559227441 /nfs/dbraw/zinc/22/74/41/559227441.db2.gz QCMAHJDHKZHKHI-QHCPKHFHSA-O 1 0 420.920 4.225 50 30 HIEARO N#Cc1cc([N+](=O)[O-])c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1C#N ZINC000014943935 568456623 /nfs/dbraw/zinc/45/66/23/568456623.db2.gz PBTGYQOXNIDXHX-UHFFFAOYSA-N 1 0 423.476 4.250 50 30 HIEARO CC(C)(C)NC1=[NH+]c2ncccc2N[C@@]12CCN(C(=O)Nc1ccc3c(c1)CCC3)C2 ZINC000096310083 568724498 /nfs/dbraw/zinc/72/44/98/568724498.db2.gz XHRMEJNUFHDHIF-XMMPIXPASA-N 1 0 418.545 4.281 50 30 HIEARO CC1=C2[C@H]3OC(=O)[C@@H](C[NH+]4CCC(Cc5ccccc5)CC4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000004027280 568878376 /nfs/dbraw/zinc/87/83/76/568878376.db2.gz OEOMMWMJRTXXIW-CUBKFYFCSA-N 1 0 419.565 4.354 50 30 biogenic HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCc4ccc(OC)c(OC)c4)[C@H]3C[C@H]12 ZINC000004028482 568934172 /nfs/dbraw/zinc/93/41/72/568934172.db2.gz VYLLNFJEMQLLQV-VPQQHZGJSA-N 1 0 413.558 4.150 50 30 biogenic HIEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@@H]1CCc1ccoc1C[NH2+]CCO ZINC000229818507 568959638 /nfs/dbraw/zinc/95/96/38/568959638.db2.gz JREAFELZSSHHGP-BKXMBWNOSA-N 1 0 403.563 4.246 50 30 HIEARO C=CC[NH+](CC=C)[C@H]1CCc2c(sc3ncn(Cc4ccccc4OC)c(=O)c23)C1 ZINC000014956297 569003903 /nfs/dbraw/zinc/00/39/03/569003903.db2.gz FBJJHCCSVKAVCB-SFHVURJKSA-N 1 0 421.566 4.046 50 30 HIEARO O=C(C[n+]1cc(Br)cc(Br)c1)c1ccc2c(c1)CCCC2 ZINC000001669548 569031772 /nfs/dbraw/zinc/03/17/72/569031772.db2.gz URCLJHPLZHIBSN-UHFFFAOYSA-N 1 0 410.129 4.261 50 30 HIEARO COc1cccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1OC ZINC000239164775 569053995 /nfs/dbraw/zinc/05/39/95/569053995.db2.gz MWMAVHOXJNWEST-UHFFFAOYSA-N 1 0 413.521 4.425 50 30 HIEARO CCCCN(CCCC)c1ccc(C([NH2+]C(C)C)=c2ccc(=C(C#N)C#N)cc2)cc1 ZINC000002305373 569372417 /nfs/dbraw/zinc/37/24/17/569372417.db2.gz DRIORVICFYDBQL-UHFFFAOYSA-N 1 0 414.597 4.446 50 30 HIEARO N#Cc1c2c(c(N3CC[NH+](Cc4ccccc4)CC3)n3c4ccccc4nc13)CCC2 ZINC000019288050 569414665 /nfs/dbraw/zinc/41/46/65/569414665.db2.gz RSMWYEYUSJQMDU-UHFFFAOYSA-N 1 0 407.521 4.170 50 30 HIEARO Cc1cccc(OCCc2noc([C@@H]3CCC[N@H+](Cc4ccccc4C#N)C3)n2)c1 ZINC000169788475 853664738 /nfs/dbraw/zinc/66/47/38/853664738.db2.gz GADAGDWIIYPKPA-OAQYLSRUSA-N 1 0 402.498 4.251 50 30 HIEARO CCc1ccc([C@H](CNC(=O)c2cc(C3CC3)nc(SC)c2C#N)[NH+](C)C)cc1 ZINC000032734082 524048699 /nfs/dbraw/zinc/04/86/99/524048699.db2.gz SOSOASUYXXUETR-NRFANRHFSA-N 1 0 408.571 4.148 50 30 HIEARO C[C@@H](C(=O)c1ccc(Br)cc1)[n+]1cccc(NC(=O)c2ccccc2)c1 ZINC000001955976 557297709 /nfs/dbraw/zinc/29/77/09/557297709.db2.gz BBRDFJMWTKZYHB-HNNXBMFYSA-O 1 0 410.291 4.433 50 30 HIEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000019926883 558308055 /nfs/dbraw/zinc/30/80/55/558308055.db2.gz XHQIUWIFGGRLJP-KRWDZBQOSA-N 1 0 423.296 4.116 50 30 HIEARO COc1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1 ZINC000013768715 558591478 /nfs/dbraw/zinc/59/14/78/558591478.db2.gz YRNQRKRGILIWHN-UHFFFAOYSA-O 1 0 417.316 4.343 50 30 HIEARO C/C(=N\OCC(=O)Nc1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C)c1cccs1 ZINC000013801199 558594743 /nfs/dbraw/zinc/59/47/43/558594743.db2.gz GRJKAZRDVDXOJQ-FSJBWODESA-N 1 0 416.572 4.220 50 30 HIEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)c1ccc([N+](=O)[O-])cc1 ZINC000016956054 558810097 /nfs/dbraw/zinc/81/00/97/558810097.db2.gz KGYHXKKPPGLOOM-UHFFFAOYSA-N 1 0 417.272 4.487 50 30 HIEARO O=C(Nc1ccc(Cl)cc1)[C@H]1c2cccc[n+]2CC(=O)N1c1ccc(Cl)cc1 ZINC000004874865 559195228 /nfs/dbraw/zinc/19/52/28/559195228.db2.gz YEHBDHJTKJFJCY-HXUWFJFHSA-O 1 0 413.284 4.008 50 30 HIEARO CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=[NH+]C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000102514557 560815323 /nfs/dbraw/zinc/81/53/23/560815323.db2.gz PCYFGQCVSWGZFI-OEAKJJBVSA-N 1 0 413.522 4.167 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)cc1 ZINC000020171650 568592498 /nfs/dbraw/zinc/59/24/98/568592498.db2.gz XSIAGSINYIVIFR-GOSISDBHSA-N 1 0 418.946 4.322 50 30 HIEARO O=C(CCc1ccccc1)N1CCC[C@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096309803 568724078 /nfs/dbraw/zinc/72/40/78/568724078.db2.gz HYUJEMNPLNQUOJ-RUZDIDTESA-N 1 0 417.557 4.254 50 30 HIEARO CC1(C)SC(=S)N(Cc2ccccc2)[C@@H]1[N+](=O)C=CCc1ccc([N+](=O)[O-])o1 ZINC000001299652 568913410 /nfs/dbraw/zinc/91/34/10/568913410.db2.gz YTXOXWIHNZWOQD-SFLQSAQKSA-N 1 0 417.512 4.421 50 30 HIEARO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[N@H+](C)Cc2ccccc2)c1=O ZINC000014985549 569004215 /nfs/dbraw/zinc/00/42/15/569004215.db2.gz RWOKUZGSESMUGC-UHFFFAOYSA-N 1 0 412.917 4.403 50 30 HIEARO Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000006813171 569136850 /nfs/dbraw/zinc/13/68/50/569136850.db2.gz CYXJJJBQXUTNCC-HOGKFDNTSA-N 1 0 418.493 4.115 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccs1 ZINC000008904907 571145849 /nfs/dbraw/zinc/14/58/49/571145849.db2.gz RACPCKRHTWFKLU-NHFXJNLRSA-N 1 0 424.522 4.258 50 30 HIEARO C=CCOc1ccccc1C[NH+]1CCC(n2nccc2NC(=O)C2CCCC2)CC1 ZINC000015072651 846005295 /nfs/dbraw/zinc/00/52/95/846005295.db2.gz FCZRDLSWMXSTQF-UHFFFAOYSA-N 1 0 408.546 4.414 50 30 HIEARO C=CC[NH+](CC=C)[C@@H]1CCc2c(sc3ncn(Cc4cccc(OC)c4)c(=O)c23)C1 ZINC000019145692 846353809 /nfs/dbraw/zinc/35/38/09/846353809.db2.gz GHKXLIOQAQJRAR-GOSISDBHSA-N 1 0 421.566 4.046 50 30 HIEARO C=CCC[C@@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146867 518717396 /nfs/dbraw/zinc/71/73/96/518717396.db2.gz MVUJHDCNXBZWQZ-GGAORHGYSA-N 1 0 412.505 4.157 50 30 HIEARO CC1(C)Cc2c3c(ncn4nc(CO/N=C/c5ccccc5)nc34)sc2C(C)(C)[NH2+]1 ZINC000019854903 520580237 /nfs/dbraw/zinc/58/02/37/520580237.db2.gz LZFKLFASYCWNLO-BHGWPJFGSA-N 1 0 420.542 4.049 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccccc1 ZINC000100191177 520654908 /nfs/dbraw/zinc/65/49/08/520654908.db2.gz RZMYPCSNEHEULF-POICXBNUSA-N 1 0 404.510 4.006 50 30 HIEARO C[N@H+](Cc1ccc(C#CC(C)(C)O)s1)[C@H]1CCCN(Cc2ccccc2F)C1 ZINC000020598890 523204052 /nfs/dbraw/zinc/20/40/52/523204052.db2.gz MGGROYNCQQNYRE-IBGZPJMESA-N 1 0 400.563 4.106 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccs1 ZINC000019938549 558312945 /nfs/dbraw/zinc/31/29/45/558312945.db2.gz YVPAZTQTPFFWQI-SFHVURJKSA-N 1 0 418.946 4.322 50 30 HIEARO COc1ccc(/C=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1OC ZINC000020100457 558331870 /nfs/dbraw/zinc/33/18/70/558331870.db2.gz UGIIZKWTHJDDFZ-NHFJDJAPSA-N 1 0 415.537 4.445 50 30 HIEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1F ZINC000020131575 558337282 /nfs/dbraw/zinc/33/72/82/558337282.db2.gz QSYNOSDIYRWIGQ-NRFANRHFSA-N 1 0 422.456 4.102 50 30 HIEARO CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020228965 558349864 /nfs/dbraw/zinc/34/98/64/558349864.db2.gz OTFWWNSJWRIXCC-QFIPXVFZSA-N 1 0 422.525 4.005 50 30 HIEARO CCOc1ccc(NC(=S)N[C@@H](C)[C@@H](c2ccccc2)N2CC[NH+](C)CC2)cc1 ZINC000022928344 558363966 /nfs/dbraw/zinc/36/39/66/558363966.db2.gz DOMCOOGTMDHXLE-AVRDEDQJSA-N 1 0 412.603 4.160 50 30 HIEARO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+](Cc2ccccc2)C(C)C)c1C#N ZINC000010931087 558581347 /nfs/dbraw/zinc/58/13/47/558581347.db2.gz IQRQCEGIQVLSBP-UHFFFAOYSA-N 1 0 404.514 4.467 50 30 HIEARO Cc1ccc(-c2c[n+](CC(=O)Nc3cccc(C(F)(F)F)c3)c3n2CCC3)cc1 ZINC000013768268 558591250 /nfs/dbraw/zinc/59/12/50/558591250.db2.gz KJMVQOGBMXEBPW-UHFFFAOYSA-O 1 0 400.424 4.355 50 30 HIEARO O=C(Nc1ccc(Cl)cc1)[C@H]1c2cccc[n+]2CC(=O)N1c1cccc(Cl)c1 ZINC000004961969 559218004 /nfs/dbraw/zinc/21/80/04/559218004.db2.gz VNNJBPRQPQNMNI-HXUWFJFHSA-O 1 0 413.284 4.008 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccs1 ZINC000005488665 560597651 /nfs/dbraw/zinc/59/76/51/560597651.db2.gz QUIXAACPIIRBTO-GHNGSUTGSA-N 1 0 418.946 4.165 50 30 HIEARO CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000005563571 560619050 /nfs/dbraw/zinc/61/90/50/560619050.db2.gz UKKCZPCUENBOOS-MOBKVPTQSA-N 1 0 424.516 4.323 50 30 HIEARO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102530852 560813412 /nfs/dbraw/zinc/81/34/12/560813412.db2.gz UKKCZPCUENBOOS-HOGKFDNTSA-N 1 0 424.516 4.323 50 30 HIEARO CC(C)[C@](C)(C#N)NC(=O)C[N@H+](C)[C@H](C)c1ccc(-n2cnc3ccccc32)cc1 ZINC000108155841 560898222 /nfs/dbraw/zinc/89/82/22/560898222.db2.gz AYUWBYOVTNSKMM-KOSHJBKYSA-N 1 0 403.530 4.073 50 30 HIEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(F)cc1 ZINC000020150023 568590688 /nfs/dbraw/zinc/59/06/88/568590688.db2.gz NAYCVZNDWSHASI-NRFANRHFSA-N 1 0 422.456 4.102 50 30 HIEARO CCOc1ccc(C(=O)N2CCC3(CC2)Nc2cccnc2[NH+]=C3NC(C)(C)C)cc1 ZINC000096309745 568724257 /nfs/dbraw/zinc/72/42/57/568724257.db2.gz LQKGFTYAQIVBPW-UHFFFAOYSA-N 1 0 421.545 4.190 50 30 HIEARO C#CC[NH+]1CCC(C(=O)Nc2ccc(Nc3ccc(C(F)(F)F)cn3)cc2)CC1 ZINC000083812570 568917591 /nfs/dbraw/zinc/91/75/91/568917591.db2.gz IUXCLERCKIRMFV-UHFFFAOYSA-N 1 0 402.420 4.128 50 30 HIEARO Cc1ccccc1[C@H]1CC[N@H+](CCNC(=O)CC2=C(c3ccccc3)CCC2=O)C1 ZINC000670453192 568928753 /nfs/dbraw/zinc/92/87/53/568928753.db2.gz KFWLBZXVVUFOFW-NRFANRHFSA-N 1 0 402.538 4.107 50 30 HIEARO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH2+]CCO ZINC000004028839 568934193 /nfs/dbraw/zinc/93/41/93/568934193.db2.gz JREAFELZSSHHGP-SJROBZAFSA-N 1 0 403.563 4.246 50 30 biogenic HIEARO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+](C)[C@H]2CCCc3ccccc32)c1C#N ZINC000008339526 568993307 /nfs/dbraw/zinc/99/33/07/568993307.db2.gz WJZJCVIFLLEKRI-REWPJTCUSA-N 1 0 420.557 4.104 50 30 HIEARO C=CCOc1ccccc1C[N@@H+]1CCC[C@@H](C(=O)Nc2ccc(-c3cc[nH]n3)cc2)C1 ZINC000012432194 568994870 /nfs/dbraw/zinc/99/48/70/568994870.db2.gz HFVFBGUTKJXECC-OAQYLSRUSA-N 1 0 416.525 4.492 50 30 HIEARO C#Cc1cccc(C(=O)N(CC)C[C@@H]2CCC[N@H+](CCc3cccc(OC)c3)C2)c1 ZINC000012713629 568996559 /nfs/dbraw/zinc/99/65/59/568996559.db2.gz ZHKYQELUXPSWBT-HSZRJFAPSA-N 1 0 404.554 4.093 50 30 HIEARO C[NH+](C)CCCNc1oc(-c2ccc(COc3ccc(Cl)cc3)o2)nc1C#N ZINC000008844516 571124904 /nfs/dbraw/zinc/12/49/04/571124904.db2.gz KVUFKKVWQFPDJR-UHFFFAOYSA-N 1 0 400.866 4.402 50 30 HIEARO N#Cc1ccc(NC(=O)N2CCC[N@@H+](Cc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000040067661 571148332 /nfs/dbraw/zinc/14/83/32/571148332.db2.gz KXNZQJWQHCVQFF-UHFFFAOYSA-N 1 0 402.420 4.317 50 30 HIEARO C=CC[NH2+][C@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 ZINC000014998383 845998028 /nfs/dbraw/zinc/99/80/28/845998028.db2.gz VUVBSCBWTAPBQG-HNNXBMFYSA-N 1 0 407.564 4.354 50 30 HIEARO CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CC[NH+](C[C@H](C)CC)CC2)C1=O ZINC000299758787 519339632 /nfs/dbraw/zinc/33/96/32/519339632.db2.gz LTHAGHVMBMWHGY-QFQXNSOFSA-N 1 0 423.601 4.081 50 30 HIEARO O=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Br)cc1 ZINC000003124323 557448746 /nfs/dbraw/zinc/44/87/46/557448746.db2.gz XYNOLUFIHBEBRR-UHFFFAOYSA-N 1 0 412.263 4.119 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(F)cc1 ZINC000019771517 558280024 /nfs/dbraw/zinc/28/00/24/558280024.db2.gz VEMJXTVEBYZPSM-OAQYLSRUSA-N 1 0 410.489 4.054 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccccc1F ZINC000019973798 558316831 /nfs/dbraw/zinc/31/68/31/558316831.db2.gz XZUXQUPSJAGULN-HXUWFJFHSA-N 1 0 414.477 4.037 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C)o1 ZINC000020131827 558337297 /nfs/dbraw/zinc/33/72/97/558337297.db2.gz WDBNPISYVXPLFE-NRFANRHFSA-N 1 0 422.481 4.254 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(Cl)c1 ZINC000020135325 558337442 /nfs/dbraw/zinc/33/74/42/558337442.db2.gz FGXAQWJTDJFRLJ-GOSISDBHSA-N 1 0 418.946 4.322 50 30 HIEARO COc1ccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1OC ZINC000012464835 558420143 /nfs/dbraw/zinc/42/01/43/558420143.db2.gz IYDBMPBYOUDBSS-OVVQPSECSA-N 1 0 413.521 4.425 50 30 HIEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)NCc1ccccc1 ZINC000013787295 558593548 /nfs/dbraw/zinc/59/35/48/558593548.db2.gz CUNFUQJIZWHVGF-UHFFFAOYSA-O 1 0 401.317 4.012 50 30 HIEARO COc1cccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1OC ZINC000019682308 558956888 /nfs/dbraw/zinc/95/68/88/558956888.db2.gz MWMAVHOXJNWEST-OVVQPSECSA-N 1 0 413.521 4.425 50 30 HIEARO CCOC(=O)[C@@H]1C[N+]2(CC(=O)N3c4ccccc4Sc4ccccc43)CCC1CC2 ZINC000005201053 560537757 /nfs/dbraw/zinc/53/77/57/560537757.db2.gz HWSGATPRTWOTHR-WYVJCVMXSA-N 1 0 423.558 4.236 50 30 HIEARO CCOC(=O)c1c(C)c(C)sc1NC(=O)C[n+]1ccc(Cc2ccccc2)cc1 ZINC000005261893 560552835 /nfs/dbraw/zinc/55/28/35/560552835.db2.gz YBDWDRXHWHCSJW-UHFFFAOYSA-O 1 0 409.531 4.059 50 30 HIEARO CN(Cc1c[nH]c(C#N)c1)C[C@@H]1CCC[N@H+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000095508150 568634937 /nfs/dbraw/zinc/63/49/37/568634937.db2.gz ACKKIOGMTRSRNW-SFHVURJKSA-N 1 0 404.480 4.292 50 30 HIEARO N#Cc1ccc(NC(=O)CC[N@H+](CCc2ccccn2)Cc2ccc(F)cc2)cc1 ZINC000058357219 568913815 /nfs/dbraw/zinc/91/38/15/568913815.db2.gz NJQYBENRKINOIM-UHFFFAOYSA-N 1 0 402.473 4.166 50 30 HIEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC(CO)(Cc3ccc(Cl)cc3)CC2)cc1 ZINC000011702885 568992301 /nfs/dbraw/zinc/99/23/01/568992301.db2.gz COHMHNVOHYJYLA-UHFFFAOYSA-N 1 0 411.973 4.280 50 30 HIEARO CCCCCCCCCCNC(=O)C[n+]1cccc(C(=O)NCc2ccccc2)c1 ZINC000100857463 569013143 /nfs/dbraw/zinc/01/31/43/569013143.db2.gz SLTVFHMNSWPDKU-UHFFFAOYSA-O 1 0 410.582 4.161 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(Cl)c1 ZINC000006785183 569121513 /nfs/dbraw/zinc/12/15/13/569121513.db2.gz VISKNDAJASLFMV-SELCWUDQSA-N 1 0 418.946 4.165 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCC(O)(Cc5ccccc5)CC4)[C@H]3C[C@H]12 ZINC000012881166 569404420 /nfs/dbraw/zinc/40/44/20/569404420.db2.gz ARYDPXCLLLRKHT-DHWOPMESSA-N 1 0 423.597 4.370 50 30 HIEARO Cc1ccc(C[N@H+]2CC[C@H](CN(C)C(=O)CSCc3ccc(C#N)cc3)C2)s1 ZINC000328591717 569415091 /nfs/dbraw/zinc/41/50/91/569415091.db2.gz YUSPXIPLOWRWGG-HXUWFJFHSA-N 1 0 413.612 4.142 50 30 HIEARO C=C(C)CN1C(=O)N[C@](CC)(C2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)C1=O ZINC000011783890 845833531 /nfs/dbraw/zinc/83/35/31/845833531.db2.gz JMIPRCHZDNNLKD-OAQYLSRUSA-N 1 0 423.479 4.194 50 30 HIEARO CC(C)[NH+](CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccs1)C(C)C ZINC000022145548 519646330 /nfs/dbraw/zinc/64/63/30/519646330.db2.gz PGUBYPLPKNYBQH-HXUWFJFHSA-N 1 0 412.555 4.445 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(F)cc1 ZINC000020135341 520600070 /nfs/dbraw/zinc/60/00/70/520600070.db2.gz GCRXRBCWOIEFIL-HXUWFJFHSA-N 1 0 414.477 4.037 50 30 HIEARO COc1ccc(C(=O)[C@@H]2CCC[N@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)cc1F ZINC000055211573 523776473 /nfs/dbraw/zinc/77/64/73/523776473.db2.gz ASPKKMIIHXZQBJ-QGZVFWFLSA-N 1 0 415.530 4.113 50 30 HIEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccs1 ZINC000020663815 524054753 /nfs/dbraw/zinc/05/47/53/524054753.db2.gz ACCVNZQZECEMDO-IBGZPJMESA-N 1 0 410.495 4.024 50 30 HIEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1ccc(F)cc1 ZINC000013770104 558591734 /nfs/dbraw/zinc/59/17/34/558591734.db2.gz QELFWKIEELTYTC-UHFFFAOYSA-O 1 0 405.280 4.473 50 30 HIEARO C#CC[NH+]1CCC(C(=O)Nc2cc(-c3ccc(C)cc3)sc2C(=O)OCC)CC1 ZINC000072277299 558703195 /nfs/dbraw/zinc/70/31/95/558703195.db2.gz GFSATPWSZVHFGK-UHFFFAOYSA-N 1 0 410.539 4.184 50 30 HIEARO Cc1cccc(C)c1NC(=O)[C@@]1(C)c2cccc[n+]2CC(=O)N1c1ccc(Cl)cc1 ZINC000005006298 559227321 /nfs/dbraw/zinc/22/73/21/559227321.db2.gz IPIFABIUMSDFFR-XMMPIXPASA-O 1 0 420.920 4.145 50 30 HIEARO Cc1cccc(C)c1NC(=O)[C@@H]1c2cccc[n+]2CC(=O)N1c1cccc(Cl)c1C ZINC000005006593 559227517 /nfs/dbraw/zinc/22/75/17/559227517.db2.gz CTLXENBCOZPNPK-QHCPKHFHSA-O 1 0 420.920 4.279 50 30 HIEARO O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1ccc(I)cc1 ZINC000018191527 560782011 /nfs/dbraw/zinc/78/20/11/560782011.db2.gz UBKJJJIOMZPIIE-UHFFFAOYSA-N 1 0 414.266 4.052 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)cc1 ZINC000102521564 560815899 /nfs/dbraw/zinc/81/58/99/560815899.db2.gz VMDQPSJCZRBIFJ-GHNGSUTGSA-N 1 0 418.946 4.165 50 30 HIEARO COc1ccc(NC(=O)CC[C@@H]2CCC[N@H+](Cc3c[nH]c(C#N)c3)C2)cc1Cl ZINC000095516929 568635238 /nfs/dbraw/zinc/63/52/38/568635238.db2.gz NORQPWLOOLWXAS-HNNXBMFYSA-N 1 0 400.910 4.179 50 30 HIEARO Cc1ccc(C(=O)N2CC[C@]3(C2)Nc2cccnc2[NH+]=C3NCc2ccccc2)s1 ZINC000096309963 568674261 /nfs/dbraw/zinc/67/42/61/568674261.db2.gz UTDFIGLHZGQSDV-HSZRJFAPSA-N 1 0 417.538 4.173 50 30 HIEARO O=C(CCc1ccccc1)N1CCC[C@@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096309804 568724100 /nfs/dbraw/zinc/72/41/00/568724100.db2.gz HYUJEMNPLNQUOJ-VWLOTQADSA-N 1 0 417.557 4.254 50 30 HIEARO O=[N+]([O-])c1cc([N+](=O)[O-])c(C=[NH+][N-]c2ccccc2)cc1C=NNc1ccccc1 ZINC000245239973 568736121 /nfs/dbraw/zinc/73/61/21/568736121.db2.gz NOVQSYNGBUBTNR-UHFFFAOYSA-N 1 0 404.386 4.395 50 30 HIEARO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000004084972 568940209 /nfs/dbraw/zinc/94/02/09/568940209.db2.gz FQUGTMQIPAOEGK-KUGSLXLQSA-N 1 0 423.597 4.468 50 30 biogenic HIEARO O=C(NC[C@@H]1CCC[N@H+](CC#Cc2ccccc2)C1)c1cccc(C(F)(F)F)c1 ZINC000012200337 568993540 /nfs/dbraw/zinc/99/35/40/568993540.db2.gz ATZDFBVBULQFGE-IBGZPJMESA-N 1 0 400.444 4.199 50 30 HIEARO C=CCOc1ccccc1C[NH+]1CCC(O)(Cc2cc(-c3ccccc3)no2)CC1 ZINC000012752882 568996226 /nfs/dbraw/zinc/99/62/26/568996226.db2.gz PMAHUWQSIPLSJO-UHFFFAOYSA-N 1 0 404.510 4.476 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1ccco1 ZINC000020166772 569007975 /nfs/dbraw/zinc/00/79/75/569007975.db2.gz DMXJEYXUFMKXIL-OAQYLSRUSA-N 1 0 410.514 4.207 50 30 HIEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008856734 571128030 /nfs/dbraw/zinc/12/80/30/571128030.db2.gz LVZQMOPRLDFXGG-FQEVSTJZSA-N 1 0 412.917 4.178 50 30 HIEARO C=C(C)CN1C(=O)N[C@](CC)(C2CC[NH+](Cc3cccc4ccccc43)CC2)C1=O ZINC000011813109 845836238 /nfs/dbraw/zinc/83/62/38/845836238.db2.gz OUIFZWNZDGLVHC-RUZDIDTESA-N 1 0 405.542 4.329 50 30 HIEARO C=CCOc1cccc(C(=O)N2CCC[C@@H]3C[N@H+](CCc4ccccc4)CC[C@@H]32)c1 ZINC000012279498 845866133 /nfs/dbraw/zinc/86/61/33/845866133.db2.gz CSJSYZFOLJPBBS-NOZRDPDXSA-N 1 0 404.554 4.421 50 30 HIEARO Cc1cc(F)ccc1NC(=O)CC[C@H]1CCC[N@H+](Cc2ccc(C#CCCO)cc2)C1 ZINC000012709849 845885216 /nfs/dbraw/zinc/88/52/16/845885216.db2.gz TVHDFRJNBBQEAY-JOCHJYFZSA-N 1 0 422.544 4.499 50 30 HIEARO C#Cc1ccc(C[NH+]2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)cc1 ZINC000015071745 846005310 /nfs/dbraw/zinc/00/53/10/846005310.db2.gz QHLQJAODCCKLKI-UHFFFAOYSA-N 1 0 402.538 4.337 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc(OC)cc5)CC4)[C@H]3C[C@H]12 ZINC000082051525 852544063 /nfs/dbraw/zinc/54/40/63/852544063.db2.gz QFCBTOZSDBUXDI-DHWOPMESSA-N 1 0 424.585 4.131 50 30 HIEARO CC1(C)C(=O)C(C2=C(c3ccccc3)[N+](=O)C(C)(C)C2=O)=C(c2ccccc2)N1O ZINC000136757389 853376375 /nfs/dbraw/zinc/37/63/75/853376375.db2.gz OXFLPHMFNVAHCN-UHFFFAOYSA-N 1 0 403.458 4.002 50 30 HIEARO CCOC(=O)c1c(N=Cc2cccc(OC)c2OC)sc2c1CCN(CC)C2 ZINC000254877890 854216318 /nfs/dbraw/zinc/21/63/18/854216318.db2.gz LTGDHPCJKFTXFP-UHFFFAOYSA-N 1 0 402.516 4.071 50 30 HIEARO CC(C)[NH+](CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccs1)C(C)C ZINC000022145545 519646134 /nfs/dbraw/zinc/64/61/34/519646134.db2.gz PGUBYPLPKNYBQH-FQEVSTJZSA-N 1 0 412.555 4.445 50 30 HIEARO N#Cc1cccc(OCC[NH+]2CCC3(C[C@H]3c3nnc(-c4ccccc4)o3)CC2)c1 ZINC000071889701 557298089 /nfs/dbraw/zinc/29/80/89/557298089.db2.gz JCLWJSLURRDNOV-NRFANRHFSA-N 1 0 400.482 4.257 50 30 HIEARO CC1(C)C(c2ccco2)[N+](=O)[C@@]2(CCCCC2N=Nc2cccc(Cl)c2)N1O ZINC000005101577 557635827 /nfs/dbraw/zinc/63/58/27/557635827.db2.gz NMDZRKIJWDVZCV-UZXYXVAJSA-N 1 0 402.882 4.454 50 30 HIEARO COc1cc(OC)c(OC)cc1/C=N/N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000019773271 558280538 /nfs/dbraw/zinc/28/05/38/558280538.db2.gz AAKWFKKYEXZFJH-YZSQISJMSA-N 1 0 419.525 4.017 50 30 HIEARO CC(C)(C)[C@H](C[N@@H+]1CCc2ccccc2C1)NC(=O)Nc1ccc(OCC#N)cc1 ZINC000072289413 558723063 /nfs/dbraw/zinc/72/30/63/558723063.db2.gz LNBAKXVNRWBQSE-QFIPXVFZSA-N 1 0 406.530 4.183 50 30 HIEARO Oc1ccc(Br)cc1/C=N/N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000019594645 558945445 /nfs/dbraw/zinc/94/54/45/558945445.db2.gz DEPNLGZHDYFRHI-BUVRLJJBSA-N 1 0 424.342 4.460 50 30 HIEARO Cc1ccc(N2C(=O)C[n+]3ccccc3[C@]2(C)C(=O)Nc2c(C)cccc2C)c(C)c1 ZINC000005006281 559227219 /nfs/dbraw/zinc/22/72/19/559227219.db2.gz ZBTYBMDHJLGNKV-AREMUKBSSA-O 1 0 414.529 4.108 50 30 HIEARO CCc1cccc(C)c1N1C(=O)C[n+]2ccccc2[C@@H]1C(=O)Nc1ccc(Cl)cc1 ZINC000005006421 559227449 /nfs/dbraw/zinc/22/74/49/559227449.db2.gz QCMAHJDHKZHKHI-HSZRJFAPSA-O 1 0 420.920 4.225 50 30 HIEARO COc1ccc(Cl)c2sc(N(CC[NH+](C)C)C(=O)c3ccc(C#N)cc3)nc21 ZINC000005256904 560550839 /nfs/dbraw/zinc/55/08/39/560550839.db2.gz WMMCKEGUDJETNF-UHFFFAOYSA-N 1 0 414.918 4.038 50 30 HIEARO O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)Nc1nc(-c2ccccc2)cs1 ZINC000017209077 560704077 /nfs/dbraw/zinc/70/40/77/560704077.db2.gz MBNHILSUMVHXEI-UHFFFAOYSA-O 1 0 419.505 4.290 50 30 aggregator HIEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Cl)cc1 ZINC000020135265 568589849 /nfs/dbraw/zinc/58/98/49/568589849.db2.gz IYKJEXGLVDUFEC-FQEVSTJZSA-N 1 0 424.884 4.226 50 30 HIEARO C[N@@H+]1CCc2nc(SCC(=O)OC(C)(C)C)c(C#N)c(-c3cccs3)c2C1 ZINC000020813565 568644326 /nfs/dbraw/zinc/64/43/26/568644326.db2.gz KKYFNBICCKJZHK-UHFFFAOYSA-N 1 0 401.557 4.103 50 30 HIEARO C[C@H]1Cc2ccccc2C[N@+]1(C)CC(=O)c1ccc(I)cc1 ZINC000253590419 568754883 /nfs/dbraw/zinc/75/48/83/568754883.db2.gz WVEVCRPOBKLNCZ-LHSJRXKWSA-N 1 0 406.287 4.065 50 30 HIEARO COc1ccc([C@H](CNc2oc(-c3ccc(C)cc3)nc2C#N)[NH+](C)C)cc1OC ZINC000027991312 568775724 /nfs/dbraw/zinc/77/57/24/568775724.db2.gz WSISFKXSOUPXAV-IBGZPJMESA-N 1 0 406.486 4.254 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5cccc(C)c5)CC4)[C@H]3C[C@H]12 ZINC000059415309 568953310 /nfs/dbraw/zinc/95/33/10/568953310.db2.gz XQXNTSRSLXYYTI-DHWOPMESSA-N 1 0 408.586 4.431 50 30 HIEARO COc1ccccc1NC(=NC(=O)c1ccccc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000015729140 568979643 /nfs/dbraw/zinc/97/96/43/568979643.db2.gz PQPLGXYAYZJIPS-UHFFFAOYSA-N 1 0 420.557 4.254 50 30 HIEARO C#Cc1cccc(C(=O)N(CC)C[C@H]2CCC[N@H+](CCc3cccc(OC)c3)C2)c1 ZINC000012713631 568996230 /nfs/dbraw/zinc/99/62/30/568996230.db2.gz ZHKYQELUXPSWBT-QHCPKHFHSA-N 1 0 404.554 4.093 50 30 HIEARO C[N@H+](CCc1ccccc1)[C@H]1CCCN(Cc2ccc(C#Cc3cncnc3)cc2)C1 ZINC000019838089 569018506 /nfs/dbraw/zinc/01/85/06/569018506.db2.gz XLCKUDBADPUXEG-MHZLTWQESA-N 1 0 410.565 4.015 50 30 HIEARO Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000006813209 569136844 /nfs/dbraw/zinc/13/68/44/569136844.db2.gz CYXJJJBQXUTNCC-MOBKVPTQSA-N 1 0 418.493 4.115 50 30 HIEARO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](C[NH+]3CCC(Cc4ccccc4)CC3)C(=O)O[C@@H]1C2 ZINC000252693809 569320173 /nfs/dbraw/zinc/32/01/73/569320173.db2.gz FQUGTMQIPAOEGK-CKBNKYMLSA-N 1 0 423.597 4.468 50 30 HIEARO C[NH+](C)[C@@H](CNc1oc(-c2ccc(Br)o2)nc1C#N)c1cccs1 ZINC000027794175 569395327 /nfs/dbraw/zinc/39/53/27/569395327.db2.gz UHTMVMQDATWUPN-NSHDSACASA-N 1 0 407.293 4.345 50 30 HIEARO Cc1ccc(NC(=S)C(C(=O)c2ccc3c(c2)OCCO3)[n+]2ccccc2)cc1 ZINC000006367183 845194886 /nfs/dbraw/zinc/19/48/86/845194886.db2.gz KSARKJVBPOKQMA-UHFFFAOYSA-O 1 0 405.499 4.105 50 30 HIEARO CC[NH+](CC)CCOc1cc(CNc2oc(C(C)(C)C)nc2C#N)ccc1OC ZINC000041157342 520695604 /nfs/dbraw/zinc/69/56/04/520695604.db2.gz XPHSLXPEOKYPFK-UHFFFAOYSA-N 1 0 400.523 4.185 50 30 HIEARO COc1ccc(C(=O)[C@H]2CCC[N@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)cc1F ZINC000055211572 523780005 /nfs/dbraw/zinc/78/00/05/523780005.db2.gz ASPKKMIIHXZQBJ-KRWDZBQOSA-N 1 0 415.530 4.113 50 30 HIEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000019884960 558301902 /nfs/dbraw/zinc/30/19/02/558301902.db2.gz VYYMIPZGFDJCFS-LJQANCHMSA-N 1 0 416.880 4.009 50 30 HIEARO COc1ccc(-c2c[n+](CC(=O)Nc3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1 ZINC000013777126 558592640 /nfs/dbraw/zinc/59/26/40/558592640.db2.gz OXEIGZZFLUNTRL-UHFFFAOYSA-O 1 0 417.316 4.343 50 30 HIEARO COc1ccc(C(=O)C[n+]2cc(-c3ccc(Br)cc3)n3c2CCC3)cc1 ZINC000016975381 558811030 /nfs/dbraw/zinc/81/10/30/558811030.db2.gz ZZLHKMSOYUTJOZ-UHFFFAOYSA-N 1 0 412.307 4.043 50 30 HIEARO O=C(CCc1ccccc1)N1CCC2(CC1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000097112959 558995001 /nfs/dbraw/zinc/99/50/01/558995001.db2.gz JCOCBNRTDUPRSD-UHFFFAOYSA-N 1 0 417.557 4.254 50 30 HIEARO CC(C)C[C@@H](C)[NH+]1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]Cc2ccccc2)CC1 ZINC000046021851 568424109 /nfs/dbraw/zinc/42/41/09/568424109.db2.gz LOZLIDYAERXGFP-HXUWFJFHSA-N 1 0 422.573 4.214 50 30 HIEARO CC(C)[C@](C)(C#N)NC(=O)C[N@H+](C)[C@@H](C)c1ccc(-n2cnc3ccccc32)cc1 ZINC000095455988 568617496 /nfs/dbraw/zinc/61/74/96/568617496.db2.gz AYUWBYOVTNSKMM-UUOWRZLLSA-N 1 0 403.530 4.073 50 30 HIEARO CC(C)(C)NC1=[NH+]c2ncccc2N[C@]12CCCN(C(=O)c1cccc(Cl)c1)C2 ZINC000096309860 568724201 /nfs/dbraw/zinc/72/42/01/568724201.db2.gz REQZWQPITBRVFD-QFIPXVFZSA-N 1 0 411.937 4.444 50 30 HIEARO CCc1cccc(NC(=O)N2CC[C@]3(C2)Nc2cccnc2[NH+]=C3NC(C)(C)C)c1 ZINC000096310085 568724339 /nfs/dbraw/zinc/72/43/39/568724339.db2.gz ZYUYGRGTDHTBHS-HSZRJFAPSA-N 1 0 406.534 4.355 50 30 HIEARO N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1N1CCC(CC[NH+]2CCCCC2)CC1 ZINC000027987576 568775671 /nfs/dbraw/zinc/77/56/71/568775671.db2.gz MTELCYCNOUJWSG-UHFFFAOYSA-N 1 0 409.490 4.214 50 30 HIEARO COc1ccc(-c2nc(C#N)c(NC[C@H](c3ccc(N(C)C)cc3)[NH+](C)C)o2)cc1 ZINC000027991469 568775759 /nfs/dbraw/zinc/77/57/59/568775759.db2.gz KDAZERRNOJBMBA-OAQYLSRUSA-N 1 0 405.502 4.003 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5cccc(C)c5)CC4)[C@H]3C[C@@H]12 ZINC000059415311 568953363 /nfs/dbraw/zinc/95/33/63/568953363.db2.gz XQXNTSRSLXYYTI-IUSCBXDMSA-N 1 0 408.586 4.431 50 30 HIEARO CC(C)Oc1cccc(C(=O)[C@@H]2CCC[N@H+](Cc3ccc(C#CCCO)cc3)C2)c1 ZINC000012708633 568995805 /nfs/dbraw/zinc/99/58/05/568995805.db2.gz UUTFZGARZAYLSG-XMMPIXPASA-N 1 0 405.538 4.303 50 30 HIEARO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)c1 ZINC000020166915 569007919 /nfs/dbraw/zinc/00/79/19/569007919.db2.gz RUBYJPACLQNJFQ-HXUWFJFHSA-N 1 0 412.917 4.097 50 30 HIEARO C[C@H](C#N)CSc1ccccc1NC(=O)C[NH2+][C@]1(CO)C[C@H](C)CC(C)(C)C1 ZINC000239869300 569054507 /nfs/dbraw/zinc/05/45/07/569054507.db2.gz CYAUFBFVVKTCCG-DRSNIGMVSA-N 1 0 403.592 4.044 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCC(O)(Cc5ccccc5)CC4)[C@H]3C[C@@H]12 ZINC000012881163 569404386 /nfs/dbraw/zinc/40/43/86/569404386.db2.gz ARYDPXCLLLRKHT-IUSCBXDMSA-N 1 0 423.597 4.370 50 30 HIEARO C[C@@H](ON=C(N)c1cccc(C[NH+]2CCCCC2)c1)c1noc(-c2ccccc2)n1 ZINC000170616322 853668358 /nfs/dbraw/zinc/66/83/58/853668358.db2.gz BUTLORPJUJDYTO-QGZVFWFLSA-N 1 0 405.502 4.121 50 30 HIEARO CC1(C)Cc2c3c(ncn4nc(CON=Cc5ccccc5)nc34)sc2C(C)(C)[NH2+]1 ZINC000254876614 854215891 /nfs/dbraw/zinc/21/58/91/854215891.db2.gz LZFKLFASYCWNLO-UHFFFAOYSA-N 1 0 420.542 4.049 50 30 HIEARO C=C(C)CN1C(=O)N[C@@](CC)(C2CC[NH+](Cc3cccc4ccccc43)CC2)C1=O ZINC000011813107 518601485 /nfs/dbraw/zinc/60/14/85/518601485.db2.gz OUIFZWNZDGLVHC-VWLOTQADSA-N 1 0 405.542 4.329 50 30 HIEARO C=CCn1c(=S)n(CN2CC[NH+](Cc3ccccc3)CC2)nc1-c1ccccc1 ZINC000023486894 519165618 /nfs/dbraw/zinc/16/56/18/519165618.db2.gz GGXZANOPFYXMKX-UHFFFAOYSA-N 1 0 405.571 4.042 50 30 HIEARO CC[NH+]1CCN(c2ccc(/N=C/c3ccc(OC)c(Br)c3)cc2)CC1 ZINC000000903895 521697148 /nfs/dbraw/zinc/69/71/48/521697148.db2.gz DFXUPHAKVBVWCV-PXLXIMEGSA-N 1 0 402.336 4.350 50 30 HIEARO COc1c2c(cc3c1[C@@H](CC(=O)/C=C/c1c[nH]c4ccccc14)[N+](C)(C)CC3)OCO2 ZINC000001280261 521887885 /nfs/dbraw/zinc/88/78/85/521887885.db2.gz HZBPGVLYWBSVJI-OAQYLSRUSA-O 1 0 419.501 4.251 50 30 biogenic HIEARO COc1ccc(NC(=NC(=O)c2ccccc2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000015729139 524376719 /nfs/dbraw/zinc/37/67/19/524376719.db2.gz AWSQKKYLTWTMCN-UHFFFAOYSA-N 1 0 420.557 4.254 50 30 HIEARO N#Cc1cccc(OCC[NH+]2CCC3(C[C@@H]3c3nnc(-c4cccc(F)c4)o3)CC2)c1 ZINC000071890588 557317846 /nfs/dbraw/zinc/31/78/46/557317846.db2.gz MUKHZVFREFKFGM-OAQYLSRUSA-N 1 0 418.472 4.396 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1cccc(F)c1 ZINC000019787697 558281618 /nfs/dbraw/zinc/28/16/18/558281618.db2.gz JRRWJPZUJHXWQB-SJNBJEQYSA-N 1 0 422.500 4.145 50 30 HIEARO COc1ccc(OC)c(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000012463722 558419955 /nfs/dbraw/zinc/41/99/55/558419955.db2.gz BLQNAGQSLBMBRN-OVVQPSECSA-N 1 0 413.521 4.425 50 30 HIEARO Cc1ccc(-c2csc(NC(=O)C[n+]3cc(-c4ccccc4)n4c3CCC4)n2)cc1 ZINC000013786680 558593622 /nfs/dbraw/zinc/59/36/22/558593622.db2.gz XQYBLDYGEVZAHV-UHFFFAOYSA-O 1 0 415.542 4.459 50 30 HIEARO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000018036710 558829755 /nfs/dbraw/zinc/82/97/55/558829755.db2.gz LLHFLLSTSHSUBP-HXUWFJFHSA-N 1 0 412.917 4.097 50 30 HIEARO CCCCCCCCC(=O)O[C@H](COCc1ccccc1)C[N+]1(C)CCOCC1 ZINC000097949448 558983879 /nfs/dbraw/zinc/98/38/79/558983879.db2.gz TUIKKHVPRCVFLY-QHCPKHFHSA-N 1 0 406.587 4.342 50 30 HIEARO C[C@@H](c1ccc(-n2cncn2)cc1)[N@H+](C)Cc1cn(CCC#N)nc1-c1ccccc1 ZINC000095430497 568608888 /nfs/dbraw/zinc/60/88/88/568608888.db2.gz HJBQYBWIDHAPJZ-IBGZPJMESA-N 1 0 411.513 4.237 50 30 HIEARO O=C(c1ccccc1)N1CCC2(CC1)Nc1cccnc1[NH+]=C2NCc1ccccc1 ZINC000096309700 568724129 /nfs/dbraw/zinc/72/41/29/568724129.db2.gz JANZOSINLSBYBD-UHFFFAOYSA-N 1 0 411.509 4.193 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(Cc5ccccc5)CC4)[C@H]3C[C@@H]12 ZINC000019703255 568837721 /nfs/dbraw/zinc/83/77/21/568837721.db2.gz OZEZSCLKRONVDV-HROMDODWSA-N 1 0 408.586 4.118 50 30 HIEARO N#Cc1ccc(C[NH+]2CCN(c3ccnc4ccc(Br)cc43)CC2)cc1 ZINC000058208494 568899612 /nfs/dbraw/zinc/89/96/12/568899612.db2.gz VBOMNKIYDSPRDH-UHFFFAOYSA-N 1 0 407.315 4.191 50 30 HIEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(n3nccc3NC(=O)c3cccnc3)CC2)CC1 ZINC000011816800 568992416 /nfs/dbraw/zinc/99/24/16/568992416.db2.gz SIBADONQNVBCIW-HXUWFJFHSA-N 1 0 405.546 4.470 50 30 HIEARO Cc1c([C@@H](C)[NH2+]Cc2ccc(C#CC(C)(C)O)cc2)cnn1-c1ccc(F)cc1F ZINC000012304385 568994121 /nfs/dbraw/zinc/99/41/21/568994121.db2.gz ZDSCLRAASUFABP-MRXNPFEDSA-N 1 0 409.480 4.432 50 30 HIEARO C=C(C)CC[C@H](C)[NH+]1CCC(Oc2ccc(C(=O)NCCOC)cc2Cl)CC1 ZINC000012298785 568994191 /nfs/dbraw/zinc/99/41/91/568994191.db2.gz QETBXBZYEDQIEJ-KRWDZBQOSA-N 1 0 408.970 4.304 50 30 HIEARO CC[N@@H+](Cc1ccc(C#CCCO)cc1)C[C@H]1CCCN(CCc2cccc(F)c2)C1 ZINC000012754892 568996541 /nfs/dbraw/zinc/99/65/41/568996541.db2.gz ULVJKEJNMYXWNC-AREMUKBSSA-N 1 0 422.588 4.336 50 30 HIEARO O=C(C[N+]12CCC(CC1)[C@@H](C(=O)c1cccs1)C2)c1ccc(Br)cc1 ZINC000001788724 569053133 /nfs/dbraw/zinc/05/31/33/569053133.db2.gz ZREYBLRGFZCFAB-QQHGCPPCSA-N 1 0 419.364 4.433 50 30 biogenic HIEARO COc1ccc(C[N+](=O)[C@H]2N(c3ccccc3)C(=S)SC2(C)C)cc1OC ZINC000002266929 569325898 /nfs/dbraw/zinc/32/58/98/569325898.db2.gz ZIWZQSQMWSQTMF-PKIWBCANSA-N 1 0 402.541 4.276 50 30 HIEARO N#Cc1ccc(NC(=O)CC[N@H+](Cc2ccccc2)C[C@@H](O)c2ccco2)cc1Cl ZINC000079053398 569425739 /nfs/dbraw/zinc/42/57/39/569425739.db2.gz ZKOONLKTHHBLOC-OAQYLSRUSA-N 1 0 423.900 4.369 50 30 HIEARO C=CCOc1ccccc1[C@@H]1C[C@H]2CN(Cc3ccccc3C)C(=O)[C@]23CCC[N@@H+]13 ZINC000011816899 845836411 /nfs/dbraw/zinc/83/64/11/845836411.db2.gz VOPODBDXYODUDU-KJOQGJGQSA-N 1 0 402.538 4.498 50 30 HIEARO C#CCN(C(=O)c1ccc(OC)c(OC2CC[NH+](C(C)C)CC2)c1)C1CCCCC1 ZINC000012055299 845851451 /nfs/dbraw/zinc/85/14/51/845851451.db2.gz KQCOJENBTSCUBC-UHFFFAOYSA-N 1 0 412.574 4.355 50 30 HIEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([N@H+](C)Cc1ccccc1)C2 ZINC000014748856 845976586 /nfs/dbraw/zinc/97/65/86/845976586.db2.gz SITXGCPYXPUUBQ-OAQYLSRUSA-N 1 0 406.574 4.075 50 30 HIEARO C[C@H](C#N)CSc1ccccc1NC(=O)C[NH2+][C@@]1(CO)C[C@H](C)CC(C)(C)C1 ZINC000239869301 525922046 /nfs/dbraw/zinc/92/20/46/525922046.db2.gz CYAUFBFVVKTCCG-YVHKJVDXSA-N 1 0 403.592 4.044 50 30 HIEARO NC(=NOCc1coc(-c2cccc(F)c2)n1)c1ccccc1C[NH+]1CCCCC1 ZINC000058085033 558898250 /nfs/dbraw/zinc/89/82/50/558898250.db2.gz HQNAIMASJCPVRI-UHFFFAOYSA-N 1 0 408.477 4.304 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccccc1F ZINC000100191083 559131683 /nfs/dbraw/zinc/13/16/83/559131683.db2.gz KTXJZMOTNISJKY-NSFRLNINSA-N 1 0 422.500 4.145 50 30 HIEARO C=CCOc1c(Br)cc(C[NH2+]CCc2nc3ccccc3[nH]2)cc1OC ZINC000247907336 559275080 /nfs/dbraw/zinc/27/50/80/559275080.db2.gz SVYPGXGDYPKIEA-UHFFFAOYSA-N 1 0 416.319 4.231 50 30 HIEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(F)cc1 ZINC000020150024 568590670 /nfs/dbraw/zinc/59/06/70/568590670.db2.gz NAYCVZNDWSHASI-OAQYLSRUSA-N 1 0 422.456 4.102 50 30 HIEARO C[C@H](c1ccc(-n2cncn2)cc1)[N@H+](C)Cc1cn(CCC#N)nc1-c1ccccc1 ZINC000095430498 568608851 /nfs/dbraw/zinc/60/88/51/568608851.db2.gz HJBQYBWIDHAPJZ-LJQANCHMSA-N 1 0 411.513 4.237 50 30 HIEARO C[C@@H]1Cc2ccccc2C[N@@+]1(C)CC(=O)c1ccc(I)cc1 ZINC000253590424 568754875 /nfs/dbraw/zinc/75/48/75/568754875.db2.gz WVEVCRPOBKLNCZ-SZNDQCEHSA-N 1 0 406.287 4.065 50 30 HIEARO C[C@@H](C(=O)Nc1ccc2ccccc2c1)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000028961568 568813649 /nfs/dbraw/zinc/81/36/49/568813649.db2.gz CMWJODRNRBOHGA-FQEVSTJZSA-N 1 0 412.537 4.246 50 30 HIEARO C[C@H]1CCc2c(sc3ncnc(N4CCC[N@H+](Cc5ccc(C#N)cc5)CC4)c23)C1 ZINC000012569392 568861450 /nfs/dbraw/zinc/86/14/50/568861450.db2.gz KIFFDDFGRFQDTO-KRWDZBQOSA-N 1 0 417.582 4.400 50 30 HIEARO N#Cc1ccc(Cn2ccc([C@H]3CCC[N@H+](Cc4ccc(C#N)cc4F)C3)n2)c(F)c1 ZINC000058004633 568873782 /nfs/dbraw/zinc/87/37/82/568873782.db2.gz XCTOFBXZUPMCBG-NRFANRHFSA-N 1 0 417.463 4.333 50 30 HIEARO CCOC(=O)[C@@]1(Cc2ccccc2)CCC[N@H+](Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000012430958 568995152 /nfs/dbraw/zinc/99/51/52/568995152.db2.gz AMFRTTGSVWNKSQ-HHHXNRCGSA-N 1 0 419.565 4.197 50 30 HIEARO OC[C@@]1(CCc2ccccc2)CCC[N@H+](Cc2ccc(C#Cc3cncnc3)cc2)C1 ZINC000012576383 568995410 /nfs/dbraw/zinc/99/54/10/568995410.db2.gz GQTCBKWWKULQAU-HHHXNRCGSA-N 1 0 411.549 4.084 50 30 HIEARO Cc1c([C@@H](C)[NH2+]Cc2ccc(C#CC(C)(C)O)s2)cnn1-c1ccc(F)cc1F ZINC000014952337 569004102 /nfs/dbraw/zinc/00/41/02/569004102.db2.gz FILCXVRIQARGRB-CQSZACIVSA-N 1 0 415.509 4.494 50 30 HIEARO COc1cccc(/C=N/c2ccc(OC[C@H](O)C[NH+]3[C@@H](C)CCC[C@@H]3C)cc2)c1O ZINC000016608852 569060656 /nfs/dbraw/zinc/06/06/56/569060656.db2.gz BDVWBPNTQNOQKA-CYEQFQIESA-N 1 0 412.530 4.154 50 30 HIEARO COc1ccc(-n2ncc([C@H](C)[NH2+]Cc3ccc(C#Cc4cncnc4)cc3)c2C)cc1 ZINC000014958491 845994394 /nfs/dbraw/zinc/99/43/94/845994394.db2.gz MGBKAQTZWWCKNG-IBGZPJMESA-N 1 0 423.520 4.230 50 30 HIEARO CC(C)C[C@H](C)[NH+]1CCN(C(Nc2ccc(C(=O)[O-])cc2)=[NH+]Cc2ccccc2)CC1 ZINC000021046932 519313152 /nfs/dbraw/zinc/31/31/52/519313152.db2.gz JUYFQIFXCQFXNJ-FQEVSTJZSA-N 1 0 422.573 4.214 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc(Cl)c1 ZINC000019973793 520602883 /nfs/dbraw/zinc/60/28/83/520602883.db2.gz KEIQQMYMHRNROU-IBGZPJMESA-N 1 0 416.905 4.243 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C)o1 ZINC000019938559 558312932 /nfs/dbraw/zinc/31/29/32/558312932.db2.gz ZRRACCLSSHBJMB-LJQANCHMSA-N 1 0 416.905 4.162 50 30 HIEARO COc1ccc(C)c2sc(N(CCC[NH+](C)C)C(=O)c3ccc(C#N)cc3)nc21 ZINC000004359810 558456976 /nfs/dbraw/zinc/45/69/76/558456976.db2.gz WNFSASJRWIQTAS-UHFFFAOYSA-N 1 0 408.527 4.084 50 30 HIEARO CCN(CC)c1ccc(/C=[NH+]/N2CCN(Cc3ccccc3Cl)CC2)c(O)c1 ZINC000013564540 558540845 /nfs/dbraw/zinc/54/08/45/558540845.db2.gz JWCCDHPEWDZONC-LFVJCYFKSA-N 1 0 400.954 4.044 50 30 HIEARO O=C(CN1CC[n+]2c(-c3ccccc3)csc21)c1ccc(Br)cc1 ZINC000013687982 558570707 /nfs/dbraw/zinc/57/07/07/558570707.db2.gz GZPUQFPVFSDDMB-UHFFFAOYSA-N 1 0 400.321 4.061 50 30 HIEARO N#CCc1ccc(OC[C@@H](O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)cc1 ZINC000014200923 558636525 /nfs/dbraw/zinc/63/65/25/558636525.db2.gz FVZKVDRHTNVDGR-HTAPYJJXSA-N 1 0 410.564 4.263 50 30 HIEARO O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1nc(-c2ccc(F)cc2)cs1 ZINC000016955749 558809973 /nfs/dbraw/zinc/80/99/73/558809973.db2.gz XBEKCRFJDZYVTB-UHFFFAOYSA-O 1 0 419.505 4.290 50 30 aggregator HIEARO Cc1ccc(/N=C2/c3ccccc3N(CN3CCN(Cc4ccccc4)CC3)C2=O)cc1 ZINC000100998621 560766268 /nfs/dbraw/zinc/76/62/68/560766268.db2.gz RIUMNMOQHOOPAP-SGEDCAFJSA-N 1 0 424.548 4.238 50 30 HIEARO CC(C)(C)NC1=[NH+]c2ncccc2N[C@@]12CCCN(C(=O)c1cccc(Cl)c1)C2 ZINC000096309859 568724114 /nfs/dbraw/zinc/72/41/14/568724114.db2.gz REQZWQPITBRVFD-JOCHJYFZSA-N 1 0 411.937 4.444 50 30 HIEARO O=C(N=C(Nc1ccccc1)N1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1 ZINC000015729131 568979657 /nfs/dbraw/zinc/97/96/57/568979657.db2.gz WQSQVECQKRZOKB-UHFFFAOYSA-N 1 0 408.521 4.384 50 30 HIEARO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[NH2+]C[C@H]2C[C@@H]3C=C[C@H]2C3)c1=O ZINC000012159687 568993895 /nfs/dbraw/zinc/99/38/95/568993895.db2.gz GAYTVESVJGHCBS-SOLBZPMBSA-N 1 0 414.933 4.073 50 30 HIEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@](CO)(Cc3cccc(Cl)c3)C2)cc1 ZINC000013594486 569000340 /nfs/dbraw/zinc/00/03/40/569000340.db2.gz SXMJDSFQLMRDNK-VWLOTQADSA-N 1 0 411.973 4.280 50 30 HIEARO O=C(c1ccc(OC(F)F)cc1)C(C(=S)NCc1ccccc1)[n+]1ccccc1 ZINC000012655460 569043044 /nfs/dbraw/zinc/04/30/44/569043044.db2.gz UVTXSPCZHKJRJJ-UHFFFAOYSA-O 1 0 413.469 4.304 50 30 HIEARO COc1ccc([C@@H](CNc2oc(-c3cccnc3)nc2C#N)[NH+]2CCCCC2)cc1 ZINC000035673063 569048626 /nfs/dbraw/zinc/04/86/26/569048626.db2.gz QWGLOLNXRQYVMW-OAQYLSRUSA-N 1 0 403.486 4.256 50 30 HIEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)CC(c1ccccc1)c1ccccc1 ZINC000004906656 569071672 /nfs/dbraw/zinc/07/16/72/569071672.db2.gz ATHKOEDAMCFGMP-UHFFFAOYSA-N 1 0 403.438 4.175 50 30 HIEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Cl)c1 ZINC000009240790 571240783 /nfs/dbraw/zinc/24/07/83/571240783.db2.gz SSADOHHUKNRCFT-NHFXJNLRSA-N 1 0 424.884 4.070 50 30 HIEARO OC1(CC#CC[N+]2(Cc3ccccc3)CCOCC2)c2ccccc2-c2ccccc21 ZINC000001904154 527507349 /nfs/dbraw/zinc/50/73/49/527507349.db2.gz QJHSVHDGPMPKHD-UHFFFAOYSA-N 1 0 410.537 4.344 50 30 HIEARO Cc1nn(CCC(=[NH2+])NOC(=O)c2ccccc2)c(C)c1Oc1ccc(Cl)cc1 ZINC000004394739 557551524 /nfs/dbraw/zinc/55/15/24/557551524.db2.gz GTIMPCCTWJRQDI-UHFFFAOYSA-N 1 0 412.877 4.465 50 30 HIEARO [NH2+]=C(Nc1ccccc1)S[C@@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl ZINC000004530574 557564065 /nfs/dbraw/zinc/56/40/65/557564065.db2.gz XYIKBYPWWYURGB-CQSZACIVSA-N 1 0 402.734 4.492 50 30 HIEARO Cc1ccc(C(=[NH2+])NOC(=O)COc2ccc(C(C)C)cc2Br)cc1 ZINC000006797690 557721669 /nfs/dbraw/zinc/72/16/69/557721669.db2.gz JQEDLYTZCONBMF-UHFFFAOYSA-N 1 0 405.292 4.123 50 30 HIEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000019882649 558301542 /nfs/dbraw/zinc/30/15/42/558301542.db2.gz AZKNGFIAYXNBGA-GOSISDBHSA-N 1 0 419.308 4.133 50 30 HIEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000019883932 558301830 /nfs/dbraw/zinc/30/18/30/558301830.db2.gz BLGBHCJPYXFKRZ-IBGZPJMESA-N 1 0 416.880 4.009 50 30 HIEARO N#Cc1ccc(NC(=O)C[n+]2c3cc(C(F)(F)F)ccc3n3c2CCCCC3)cc1 ZINC000015953171 558764200 /nfs/dbraw/zinc/76/42/00/558764200.db2.gz CRAHXUWTPCUVKW-UHFFFAOYSA-O 1 0 413.423 4.184 50 30 HIEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)cc1 ZINC000017044769 558812943 /nfs/dbraw/zinc/81/29/43/558812943.db2.gz HLLKFWDJJPPZKA-QFIPXVFZSA-N 1 0 422.525 4.004 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(OC)c5)CC4)[C@H]3C[C@H]12 ZINC000061992801 560568570 /nfs/dbraw/zinc/56/85/70/560568570.db2.gz WLRDUFWIFGLONX-CFXNPWLASA-N 1 0 424.585 4.131 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)cc1 ZINC000102521558 560815923 /nfs/dbraw/zinc/81/59/23/560815923.db2.gz VMDQPSJCZRBIFJ-SELCWUDQSA-N 1 0 418.946 4.165 50 30 HIEARO CCCCCCCCCCCC(=O)N(CC[NH+](C)C)CC(=O)Nc1cc(C)on1 ZINC000102999684 560836386 /nfs/dbraw/zinc/83/63/86/560836386.db2.gz ZUMPOHJJXCWQNO-UHFFFAOYSA-N 1 0 408.587 4.233 50 30 HIEARO C=CCOc1c(Br)cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc1OC ZINC000008470096 568978884 /nfs/dbraw/zinc/97/88/84/568978884.db2.gz PKTFKVBUNNITDB-UHFFFAOYSA-N 1 0 406.276 4.041 50 30 HIEARO C=CCOc1ccccc1C[N@@H+]1CCC[C@H](C(=O)Nc2ccc(-c3cc[nH]n3)cc2)C1 ZINC000012432195 568994896 /nfs/dbraw/zinc/99/48/96/568994896.db2.gz HFVFBGUTKJXECC-NRFANRHFSA-N 1 0 416.525 4.492 50 30 HIEARO C=CC[NH2+][C@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 ZINC000012455867 568994980 /nfs/dbraw/zinc/99/49/80/568994980.db2.gz DVYWDYRMPIRCDV-HNNXBMFYSA-N 1 0 419.472 4.158 50 30 HIEARO OC[C@]1(CCc2ccccc2)CCC[N@H+](Cc2ccc(C#Cc3cncnc3)cc2)C1 ZINC000012576390 568995119 /nfs/dbraw/zinc/99/51/19/568995119.db2.gz GQTCBKWWKULQAU-MHZLTWQESA-N 1 0 411.549 4.084 50 30 HIEARO COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)c(OC)c3)[C@@H](C)C(=NO)[C@H]2C)cc1OC ZINC000005574561 569356913 /nfs/dbraw/zinc/35/69/13/569356913.db2.gz LDBBYHGSBIPQDA-HTCLFZTJSA-N 1 0 414.502 4.209 50 30 HIEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Cl)cc1 ZINC000009070995 571218446 /nfs/dbraw/zinc/21/84/46/571218446.db2.gz DHNAGVVHMJTHPC-NHFXJNLRSA-N 1 0 424.884 4.070 50 30 HIEARO C=CCn1c(C)nn(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1=S ZINC000022816363 519172454 /nfs/dbraw/zinc/17/24/54/519172454.db2.gz BHKMOEQYRCAZNP-UHFFFAOYSA-N 1 0 419.598 4.273 50 30 HIEARO CC(C)(O)C#Cc1ccc(C[NH2+][C@@H]2CCCN(c3nc4ccccc4s3)C2)s1 ZINC000055042569 519331397 /nfs/dbraw/zinc/33/13/97/519331397.db2.gz GLHGPYNRPFZUMK-MRXNPFEDSA-N 1 0 411.596 4.239 50 30 HIEARO COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)c(OC)c3)[C@H](C)C(=NO)[C@@H]2C)cc1OC ZINC000036270276 525265717 /nfs/dbraw/zinc/26/57/17/525265717.db2.gz LDBBYHGSBIPQDA-DWAZAOQOSA-N 1 0 414.502 4.209 50 30 HIEARO Cc1ccc(C(=[NH2+])NOC(=O)COc2ccc3ccccc3c2Br)cc1 ZINC000005065520 557633622 /nfs/dbraw/zinc/63/36/22/557633622.db2.gz KPJZJSDPXHIATC-UHFFFAOYSA-N 1 0 413.271 4.153 50 30 HIEARO COc1ccc([C@](C#N)(CCC[NH2+]C[C@H]2COc3ccccc3O2)C(C)C)cc1OC ZINC000005614037 557665361 /nfs/dbraw/zinc/66/53/61/557665361.db2.gz YHSPQGOSGCYPER-CPJSRVTESA-N 1 0 424.541 4.331 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc(Cl)c1 ZINC000019973794 558316853 /nfs/dbraw/zinc/31/68/53/558316853.db2.gz KEIQQMYMHRNROU-LJQANCHMSA-N 1 0 416.905 4.243 50 30 HIEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020228967 558349890 /nfs/dbraw/zinc/34/98/90/558349890.db2.gz OTFWWNSJWRIXCC-JOCHJYFZSA-N 1 0 422.525 4.005 50 30 HIEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000018354727 558835630 /nfs/dbraw/zinc/83/56/30/558835630.db2.gz CWGYURFGHFWNOE-QFIPXVFZSA-N 1 0 406.526 4.258 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(Cc5ccccc5)CC4)[C@H]3C[C@H]12 ZINC000072324083 558861501 /nfs/dbraw/zinc/86/15/01/558861501.db2.gz OZEZSCLKRONVDV-CFXNPWLASA-N 1 0 408.586 4.118 50 30 HIEARO N#Cc1ccccc1NC(=O)CCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022197555 558864538 /nfs/dbraw/zinc/86/45/38/558864538.db2.gz MQDXUTQSHMNBSA-UHFFFAOYSA-N 1 0 424.548 4.294 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000100191166 559131706 /nfs/dbraw/zinc/13/17/06/559131706.db2.gz YKHOZUFFJPGURJ-WIJYMUHASA-N 1 0 422.500 4.145 50 30 HIEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000104198270 560849639 /nfs/dbraw/zinc/84/96/39/560849639.db2.gz YDCWPCVSJXEITH-YDJIHCHBSA-N 1 0 412.917 4.022 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1 ZINC000020149945 568590626 /nfs/dbraw/zinc/59/06/26/568590626.db2.gz CGOZCAAYNTVHQV-QFIPXVFZSA-N 1 0 418.493 4.353 50 30 HIEARO COc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccc(N(C)C)cc3)[NH+](C)C)o2)cc1 ZINC000027991474 568775753 /nfs/dbraw/zinc/77/57/53/568775753.db2.gz KDAZERRNOJBMBA-NRFANRHFSA-N 1 0 405.502 4.003 50 30 HIEARO COc1ccc([C@@H](CNc2oc(COc3ccc(C)cc3C)nc2C#N)[NH+](C)C)cc1 ZINC000027991350 568775800 /nfs/dbraw/zinc/77/58/00/568775800.db2.gz ALVJBRVEOANGDN-OAQYLSRUSA-N 1 0 420.513 4.466 50 30 HIEARO CCOc1ccc(/C=C/C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1 ZINC000001280463 568910617 /nfs/dbraw/zinc/91/06/17/568910617.db2.gz KVABLDHEQSMFLE-JLXBBBJOSA-N 1 0 424.517 4.169 50 30 biogenic HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCc4c[nH]c5ccc(O)cc45)[C@H]3C[C@H]12 ZINC000004045420 568936192 /nfs/dbraw/zinc/93/61/92/568936192.db2.gz SYOZIQWKUALTLK-ZMQQLZQCSA-N 1 0 408.542 4.320 50 30 biogenic HIEARO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[NH2+]Cc2ccc(F)cc2)c1=O ZINC000012039644 568993122 /nfs/dbraw/zinc/99/31/22/568993122.db2.gz KPXSOIWZDAMHFB-UHFFFAOYSA-N 1 0 416.880 4.200 50 30 HIEARO Cc1c([C@H](C)[NH2+]Cc2ccc(C#Cc3cncnc3)cc2)cnn1-c1cccc(F)c1 ZINC000012091078 568993248 /nfs/dbraw/zinc/99/32/48/568993248.db2.gz SJDLZLFMWIGTAJ-SFHVURJKSA-N 1 0 411.484 4.360 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000019808920 569430567 /nfs/dbraw/zinc/43/05/67/569430567.db2.gz VSOBKJAREKPKGB-HXUWFJFHSA-N 1 0 412.917 4.260 50 30 HIEARO Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCC[N@H+](Cc2ccc(C#CCCO)cc2)C1 ZINC000012709844 845885226 /nfs/dbraw/zinc/88/52/26/845885226.db2.gz TVHDFRJNBBQEAY-QFIPXVFZSA-N 1 0 422.544 4.499 50 30 HIEARO [NH2+]=C(Cc1ccc(Cl)c(Cl)c1)NOC(=O)c1cccc(Br)c1 ZINC000004690330 557581590 /nfs/dbraw/zinc/58/15/90/557581590.db2.gz HFUFNTNWRZYKNG-UHFFFAOYSA-N 1 0 402.075 4.428 50 30 HIEARO COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)c(OC)c3)[C@H](C)C(=NO)[C@H]2C)cc1OC ZINC000005042493 557628805 /nfs/dbraw/zinc/62/88/05/557628805.db2.gz LDBBYHGSBIPQDA-CYTJWVDNSA-N 1 0 414.502 4.209 50 30 HIEARO CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000019883221 558301462 /nfs/dbraw/zinc/30/14/62/558301462.db2.gz QEKGTDJEAFJOPR-QFIPXVFZSA-N 1 0 406.526 4.340 50 30 HIEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000019882647 558301517 /nfs/dbraw/zinc/30/15/17/558301517.db2.gz AZKNGFIAYXNBGA-SFHVURJKSA-N 1 0 419.308 4.133 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(F)cc1 ZINC000020135337 558337546 /nfs/dbraw/zinc/33/75/46/558337546.db2.gz GCRXRBCWOIEFIL-FQEVSTJZSA-N 1 0 414.477 4.037 50 30 HIEARO COc1ccc(NC(=[NH2+])Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)cc1 ZINC000013942802 558605252 /nfs/dbraw/zinc/60/52/52/558605252.db2.gz PSRSUMDLVVEZSB-UHFFFAOYSA-N 1 0 415.906 4.195 50 30 HIEARO CCc1cccc(C)c1N1C(=O)C[n+]2ccccc2[C@H]1C(=O)Nc1c(C)cccc1C ZINC000005006359 559227358 /nfs/dbraw/zinc/22/73/58/559227358.db2.gz RWRUJZRPELRLNC-VWLOTQADSA-O 1 0 414.529 4.188 50 30 HIEARO CCc1cccc(C)c1N1C(=O)C[n+]2ccccc2[C@@H]1C(=O)Nc1c(C)cccc1C ZINC000005006362 559227359 /nfs/dbraw/zinc/22/73/59/559227359.db2.gz RWRUJZRPELRLNC-RUZDIDTESA-O 1 0 414.529 4.188 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1 ZINC000005564194 560615623 /nfs/dbraw/zinc/61/56/23/560615623.db2.gz FSMZRTZFLOVYRV-MOBKVPTQSA-N 1 0 406.526 4.149 50 30 HIEARO C[C@H](C#N)CSc1ccccc1NC(=O)C[NH2+][C@@]1(CO)C[C@@H](C)CC(C)(C)C1 ZINC000106922133 560894382 /nfs/dbraw/zinc/89/43/82/560894382.db2.gz CYAUFBFVVKTCCG-JKSBSHDWSA-N 1 0 403.592 4.044 50 30 HIEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Cl)cc1 ZINC000020135270 568589974 /nfs/dbraw/zinc/58/99/74/568589974.db2.gz IYKJEXGLVDUFEC-HXUWFJFHSA-N 1 0 424.884 4.226 50 30 HIEARO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+](C)[C@@H]2CCCc3ccccc32)c1C#N ZINC000008339519 568993203 /nfs/dbraw/zinc/99/32/03/568993203.db2.gz WJZJCVIFLLEKRI-NZQKXSOJSA-N 1 0 420.557 4.104 50 30 HIEARO CCCCCCCCCCCCNC(=O)C[n+]1cccc(C(=O)N(CC)CC)c1 ZINC000100857716 569013132 /nfs/dbraw/zinc/01/31/32/569013132.db2.gz NPDBUIOEWWXZDW-UHFFFAOYSA-O 1 0 404.619 4.493 50 30 HIEARO C=CCC[C@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000169677618 569039137 /nfs/dbraw/zinc/03/91/37/569039137.db2.gz MVUJHDCNXBZWQZ-GMAHTHKFSA-N 1 0 412.505 4.157 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C)o1 ZINC000006785260 569121672 /nfs/dbraw/zinc/12/16/72/569121672.db2.gz PJUOMGWJMDBCDF-MRJHHRETSA-N 1 0 422.481 4.098 50 30 HIEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCc1ccoc1C[NH2+]CCO ZINC000252441192 569285693 /nfs/dbraw/zinc/28/56/93/569285693.db2.gz JREAFELZSSHHGP-NZRJUOQRSA-N 1 0 403.563 4.246 50 30 HIEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([N@H+](C)Cc1ccccc1)C2 ZINC000014748857 845976896 /nfs/dbraw/zinc/97/68/96/845976896.db2.gz SITXGCPYXPUUBQ-NRFANRHFSA-N 1 0 406.574 4.075 50 30 HIEARO C=CC[NH2+][C@@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 ZINC000014998380 845998243 /nfs/dbraw/zinc/99/82/43/845998243.db2.gz VUVBSCBWTAPBQG-OAHLLOKOSA-N 1 0 407.564 4.354 50 30 HIEARO Cc1nc2ccccn2c1C=NN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000254303931 854210449 /nfs/dbraw/zinc/21/04/49/854210449.db2.gz NZWGFGCMXGFNEM-UHFFFAOYSA-N 1 0 409.537 4.384 50 30 HIEARO C(=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc2c(c1)OCCO2 ZINC000254405223 854211283 /nfs/dbraw/zinc/21/12/83/854211283.db2.gz YJUXMRQATOCVAQ-UHFFFAOYSA-N 1 0 411.505 4.179 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCc4ccc(OC)c(OC)c4)[C@H]3C[C@H]12 ZINC000012659790 518661641 /nfs/dbraw/zinc/66/16/41/518661641.db2.gz VYLLNFJEMQLLQV-MAMHGHJKSA-N 1 0 413.558 4.150 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccs1 ZINC000019973777 520601126 /nfs/dbraw/zinc/60/11/26/520601126.db2.gz NRZILJVAPKFOGY-FQEVSTJZSA-N 1 0 412.555 4.367 50 30 HIEARO Cc1ccc(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)c[n+]1CC(=O)C(C)(C)C ZINC000002810249 557393773 /nfs/dbraw/zinc/39/37/73/557393773.db2.gz SJBBACVRNSMSBG-UHFFFAOYSA-N 1 0 416.607 4.212 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(C)cc1 ZINC000019938573 558312967 /nfs/dbraw/zinc/31/29/67/558312967.db2.gz MSLCLGULPLBSTA-OAQYLSRUSA-N 1 0 410.489 4.054 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1cccnc1 ZINC000019999125 558317848 /nfs/dbraw/zinc/31/78/48/558317848.db2.gz UDFVUQDJGNNYNI-JOCHJYFZSA-N 1 0 421.541 4.009 50 30 HIEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1F ZINC000020131579 558337268 /nfs/dbraw/zinc/33/72/68/558337268.db2.gz QSYNOSDIYRWIGQ-OAQYLSRUSA-N 1 0 422.456 4.102 50 30 HIEARO Cc1ccc(N2C(=O)C[n+]3ccccc3[C@H]2C(=O)Nc2c(C)cccc2C)cc1Cl ZINC000005006465 559227426 /nfs/dbraw/zinc/22/74/26/559227426.db2.gz GKGCOVIDDHRVMU-QHCPKHFHSA-O 1 0 420.920 4.279 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(C)c5)CC4)[C@H]3C[C@@H]12 ZINC000061999365 560565302 /nfs/dbraw/zinc/56/53/02/560565302.db2.gz XQXNTSRSLXYYTI-HROMDODWSA-N 1 0 408.586 4.431 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5cccc(OC)c5)CC4)[C@H]3C[C@@H]12 ZINC000061992802 560568542 /nfs/dbraw/zinc/56/85/42/560568542.db2.gz WLRDUFWIFGLONX-IUSCBXDMSA-N 1 0 424.585 4.131 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000005488574 560597637 /nfs/dbraw/zinc/59/76/37/560597637.db2.gz RKPKBCTUDRHDQW-YDJIHCHBSA-N 1 0 412.917 4.104 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1 ZINC000102863829 560832476 /nfs/dbraw/zinc/83/24/76/560832476.db2.gz CROJBUGKJPWAQB-MOBKVPTQSA-N 1 0 418.493 4.196 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000020171323 568592471 /nfs/dbraw/zinc/59/24/71/568592471.db2.gz NYEZKPLAJZOQGF-NRFANRHFSA-N 1 0 410.489 4.136 50 30 HIEARO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+](C)[C@@H](C)c1ccc(-n2cnc3ccccc32)cc1 ZINC000095455987 568617504 /nfs/dbraw/zinc/61/75/04/568617504.db2.gz AYUWBYOVTNSKMM-MHECFPHRSA-N 1 0 403.530 4.073 50 30 HIEARO CN(Cc1c[nH]c(C#N)c1)C[C@H]1CCC[N@H+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000095508151 568635054 /nfs/dbraw/zinc/63/50/54/568635054.db2.gz ACKKIOGMTRSRNW-GOSISDBHSA-N 1 0 404.480 4.292 50 30 HIEARO O=C(Cc1ccc(Cl)cc1)N1CC[C@@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096310014 568724146 /nfs/dbraw/zinc/72/41/46/568724146.db2.gz SJPKNSVVJBVGOK-QHCPKHFHSA-N 1 0 423.948 4.127 50 30 HIEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC(Cc5ccccc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000004027404 568878279 /nfs/dbraw/zinc/87/82/79/568878279.db2.gz PUQXXZQWBYBAOG-WRMBYBKZSA-N 1 0 423.597 4.467 50 30 biogenic HIEARO C=CCn1cc(C[N@H+]2CCCC23CCN(c2ccc(C(F)(F)F)cn2)CC3)cn1 ZINC000072412254 568920534 /nfs/dbraw/zinc/92/05/34/568920534.db2.gz QNBLKCVEICBMMD-UHFFFAOYSA-N 1 0 405.468 4.118 50 30 HIEARO O=C(CC[C@@H]1CCC[N@@H+](Cc2ccc(C#CCCO)cc2)C1)Nc1ccccc1F ZINC000012752802 568941499 /nfs/dbraw/zinc/94/14/99/568941499.db2.gz HAWUOPIISSKHON-NRFANRHFSA-N 1 0 408.517 4.191 50 30 HIEARO CCOC(=O)c1c(NC(=O)c2ccc(C#N)cc2)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000004275293 568962291 /nfs/dbraw/zinc/96/22/91/568962291.db2.gz RUYDKUBHCYFYGZ-UHFFFAOYSA-N 1 0 411.527 4.208 50 30 HIEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC(CO)(CCCc3ccccc3)CC2)s1 ZINC000012712174 568995872 /nfs/dbraw/zinc/99/58/72/568995872.db2.gz JUMLNHMYQOKEQW-UHFFFAOYSA-N 1 0 411.611 4.468 50 30 HIEARO C=CCOc1c(Br)cc(C[NH2+]CCc2ccccc2OC)cc1OC ZINC000013719165 569000633 /nfs/dbraw/zinc/00/06/33/569000633.db2.gz ADJXBXUNJFZSDG-UHFFFAOYSA-N 1 0 406.320 4.363 50 30 HIEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CC)CC1 ZINC000014741685 569003644 /nfs/dbraw/zinc/00/36/44/569003644.db2.gz DUHYZZRMDHYMTH-OAQYLSRUSA-N 1 0 422.573 4.003 50 30 HIEARO C=CC[NH+](CC=C)[C@H]1CCc2c(sc3ncn(C4Cc5ccccc5C4)c(=O)c32)C1 ZINC000015003208 569004137 /nfs/dbraw/zinc/00/41/37/569004137.db2.gz XGXYTOHDLVHNDM-IBGZPJMESA-N 1 0 417.578 4.329 50 30 HIEARO Cc1cc2c(cc1C)[n+](CC(=O)c1ccccc1[N+](=O)[O-])cn2Cc1ccccc1 ZINC000004543004 569012563 /nfs/dbraw/zinc/01/25/63/569012563.db2.gz OYDSJMFJEANGFT-UHFFFAOYSA-N 1 0 400.458 4.385 50 30 HIEARO CC1=C2[C@H]3OC(=O)[C@H](C[NH+]4CCC(Cc5ccccc5)CC4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000012658168 569402486 /nfs/dbraw/zinc/40/24/86/569402486.db2.gz OEOMMWMJRTXXIW-JCPVEWQXSA-N 1 0 419.565 4.354 50 30 HIEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Cl)cc1 ZINC000009070989 571218513 /nfs/dbraw/zinc/21/85/13/571218513.db2.gz DHNAGVVHMJTHPC-YDJIHCHBSA-N 1 0 424.884 4.070 50 30 HIEARO CC(C)NC(=O)N1CCCCC[C@H]1C1CC[NH+](Cc2ccc(C#N)cc2F)CC1 ZINC000069846873 571247014 /nfs/dbraw/zinc/24/70/14/571247014.db2.gz LDYBGOZVVBOSIN-QFIPXVFZSA-N 1 0 400.542 4.272 50 30 HIEARO COc1cccc(/C=N/c2ccc(OC[C@H](O)C[NH+]3[C@H](C)CCC[C@H]3C)cc2)c1O ZINC000252426424 525776303 /nfs/dbraw/zinc/77/63/03/525776303.db2.gz BDVWBPNTQNOQKA-JHOKEFRNSA-N 1 0 412.530 4.154 50 30 HIEARO N#CCc1ccc(OC[C@@H](O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)cc1 ZINC000037200152 526486167 /nfs/dbraw/zinc/48/61/67/526486167.db2.gz FVZKVDRHTNVDGR-JTSKRJEESA-N 1 0 410.564 4.263 50 30 HIEARO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)c1 ZINC000008467977 557791699 /nfs/dbraw/zinc/79/16/99/557791699.db2.gz LLHFLLSTSHSUBP-FQEVSTJZSA-N 1 0 412.917 4.097 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccs1 ZINC000020133147 558337257 /nfs/dbraw/zinc/33/72/57/558337257.db2.gz IWTRTIVWWNAGIJ-FQEVSTJZSA-N 1 0 424.522 4.414 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F ZINC000020135726 558337702 /nfs/dbraw/zinc/33/77/02/558337702.db2.gz VHNXEFACPVMCTB-NRFANRHFSA-N 1 0 410.489 4.136 50 30 HIEARO COc1ccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c(OC)c1 ZINC000012466163 558420485 /nfs/dbraw/zinc/42/04/85/558420485.db2.gz ZXSQYSLSXKOQFO-OVVQPSECSA-N 1 0 413.521 4.425 50 30 HIEARO COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)c(OC)c3)[C@@H](C)C(=NO)[C@@H]2C)cc1OC ZINC000017143609 558823870 /nfs/dbraw/zinc/82/38/70/558823870.db2.gz LDBBYHGSBIPQDA-WOAINMAKSA-N 1 0 414.502 4.209 50 30 HIEARO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+](C)[C@@H]2CCCc3ccccc32)c1C#N ZINC000014129738 559153097 /nfs/dbraw/zinc/15/30/97/559153097.db2.gz WJZJCVIFLLEKRI-NFBKMPQASA-N 1 0 420.557 4.104 50 30 HIEARO Cc1cccc(C)c1NC(=O)[C@]1(C)c2cccc[n+]2CC(=O)N1c1ccc(Cl)cc1 ZINC000005006290 559227355 /nfs/dbraw/zinc/22/73/55/559227355.db2.gz IPIFABIUMSDFFR-DEOSSOPVSA-O 1 0 420.920 4.145 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000005488653 560597672 /nfs/dbraw/zinc/59/76/72/560597672.db2.gz RKPKBCTUDRHDQW-NHFXJNLRSA-N 1 0 412.917 4.104 50 30 HIEARO CC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)[N+](=O)Cc1ccccc1 ZINC000005294992 560625772 /nfs/dbraw/zinc/62/57/72/560625772.db2.gz OUIXYNMFJISCIK-ONUIUJJFSA-N 1 0 417.461 4.089 50 30 HIEARO CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102497526 560812412 /nfs/dbraw/zinc/81/24/12/560812412.db2.gz GSCQXKALHAYPIB-HOGKFDNTSA-N 1 0 406.526 4.183 50 30 HIEARO C[C@H]1Cc2ccccc2C[N@@+]1(C)CC(=O)c1ccc(I)cc1 ZINC000253590421 568754834 /nfs/dbraw/zinc/75/48/34/568754834.db2.gz WVEVCRPOBKLNCZ-QKKBWIMNSA-N 1 0 406.287 4.065 50 30 HIEARO COc1ccc([C@@H](CNc2oc(-c3ccc(C)cc3)nc2C#N)[NH+](C)C)cc1OC ZINC000027991308 568775865 /nfs/dbraw/zinc/77/58/65/568775865.db2.gz WSISFKXSOUPXAV-LJQANCHMSA-N 1 0 406.486 4.254 50 30 HIEARO CC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)[N+](=O)Cc1ccccc1 ZINC000230158210 568853018 /nfs/dbraw/zinc/85/30/18/568853018.db2.gz OUIXYNMFJISCIK-YZSQISJMSA-N 1 0 417.461 4.089 50 30 HIEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@@](CO)(CCCc3ccccc3)C2)s1 ZINC000015065529 569004586 /nfs/dbraw/zinc/00/45/86/569004586.db2.gz YGFJQMYXLGHSQQ-VWLOTQADSA-N 1 0 411.611 4.468 50 30 HIEARO C=CCC[C@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104985367 569009736 /nfs/dbraw/zinc/00/97/36/569009736.db2.gz MVUJHDCNXBZWQZ-JTHBVZDNSA-N 1 0 412.505 4.157 50 30 HIEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(C)cc1 ZINC000006785049 569121545 /nfs/dbraw/zinc/12/15/45/569121545.db2.gz UCCBMHZUIOXWGI-JBCNATCCSA-N 1 0 410.514 4.050 50 30 HIEARO Cc1ccc(-n2ncc(C(=O)Nc3ccc(CC#N)cc3)c2C2CC[NH2+]CC2)cc1C ZINC000007000335 569197819 /nfs/dbraw/zinc/19/78/19/569197819.db2.gz MHPLUPQIGWFLNS-UHFFFAOYSA-N 1 0 413.525 4.275 50 30 HIEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)cc1 ZINC000017160015 569275927 /nfs/dbraw/zinc/27/59/27/569275927.db2.gz LAZAXLWGJYLTNH-JOCHJYFZSA-N 1 0 422.525 4.005 50 30 HIEARO Cc1cc2c(cc1C)[n+](CC(=O)c1ccc([N+](=O)[O-])cc1)cn2Cc1ccccc1 ZINC000006626818 569280055 /nfs/dbraw/zinc/28/00/55/569280055.db2.gz KTSSZLFGGIGVTR-UHFFFAOYSA-N 1 0 400.458 4.385 50 30 HIEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3ccccc3)c(C#N)c(-c3cccs3)c2C1 ZINC000019889289 569433199 /nfs/dbraw/zinc/43/31/99/569433199.db2.gz IGMROJGPFGCZMB-UHFFFAOYSA-N 1 0 420.563 4.400 50 30 HIEARO C=C(C)CN1C(=O)N[C@@](CC)(C2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)C1=O ZINC000011783889 845833426 /nfs/dbraw/zinc/83/34/26/845833426.db2.gz JMIPRCHZDNNLKD-NRFANRHFSA-N 1 0 423.479 4.194 50 30 HIEARO CCc1ccc(C(=[NH2+])NOC(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc1 ZINC000014074972 845923100 /nfs/dbraw/zinc/92/31/00/845923100.db2.gz TYVQQBQBUGZZFR-UHFFFAOYSA-N 1 0 404.466 4.314 50 30 HIEARO Cc1cccc(OCCc2noc([C@H]3CCC[N@H+](Cc4ccccc4C#N)C3)n2)c1 ZINC000169788476 853664900 /nfs/dbraw/zinc/66/49/00/853664900.db2.gz GADAGDWIIYPKPA-NRFANRHFSA-N 1 0 402.498 4.251 50 30 HIEARO CCOc1ccc(/C=C/C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1 ZINC000001280465 520845402 /nfs/dbraw/zinc/84/54/02/520845402.db2.gz KVABLDHEQSMFLE-VHTFYLNKSA-N 1 0 424.517 4.169 50 30 biogenic HIEARO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)c1cccc(OCc2ccccc2)c1 ZINC000032931304 521749568 /nfs/dbraw/zinc/74/95/68/521749568.db2.gz XPEVPLQIMUHYAI-UHFFFAOYSA-N 1 0 413.521 4.341 50 30 HIEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000019880464 558300709 /nfs/dbraw/zinc/30/07/09/558300709.db2.gz HSIRJLQSTMEJMB-GOSISDBHSA-N 1 0 419.308 4.133 50 30 HIEARO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000019882907 558301567 /nfs/dbraw/zinc/30/15/67/558301567.db2.gz ZJBSCYOVWFUVON-OAQYLSRUSA-N 1 0 410.489 4.089 50 30 HIEARO [NH2+]=C(Nc1ccc(F)cc1)Nc1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1 ZINC000020350991 558356654 /nfs/dbraw/zinc/35/66/54/558356654.db2.gz CCLORZUHQFXMGQ-UHFFFAOYSA-N 1 0 403.870 4.325 50 30 HIEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000018354724 558835668 /nfs/dbraw/zinc/83/56/68/558835668.db2.gz CWGYURFGHFWNOE-JOCHJYFZSA-N 1 0 406.526 4.258 50 30 HIEARO CC1(C)SC(=S)N(c2ccccc2)[C@H]1[N+](=O)C=CCc1ccc([N+](=O)[O-])o1 ZINC000004786032 559063924 /nfs/dbraw/zinc/06/39/24/559063924.db2.gz GQLMZKTZITWTDI-UOTXIEAASA-N 1 0 403.485 4.425 50 30 HIEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(C)cc1 ZINC000100635488 559137205 /nfs/dbraw/zinc/13/72/05/559137205.db2.gz MVBMZSPVANJNCA-LXGWOEDASA-N 1 0 418.537 4.315 50 30 HIEARO O=C(Nc1ccc(Cl)cc1)[C@@H]1c2cccc[n+]2CC(=O)N1c1cccc(Cl)c1 ZINC000004961970 559218013 /nfs/dbraw/zinc/21/80/13/559218013.db2.gz VNNJBPRQPQNMNI-FQEVSTJZSA-O 1 0 413.284 4.008 50 30 HIEARO CCOC(=O)[C@H]1C[N+]2(CC(=O)N3c4ccccc4Sc4ccccc43)CCC1CC2 ZINC000005201054 560537804 /nfs/dbraw/zinc/53/78/04/560537804.db2.gz HWSGATPRTWOTHR-ZDPBTNRZSA-N 1 0 423.558 4.236 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc(F)cc5)CC4)[C@H]3C[C@H]12 ZINC000061992806 560568523 /nfs/dbraw/zinc/56/85/23/560568523.db2.gz DYNOLVYTIQFOGO-BBPVLXATSA-N 1 0 412.549 4.262 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccccc5F)CC4)[C@H]3C[C@@H]12 ZINC000061997010 560568873 /nfs/dbraw/zinc/56/88/73/560568873.db2.gz FZFNSVTYWBAPRB-PWKSBJOCSA-N 1 0 412.549 4.262 50 30 HIEARO O=C(Cc1ccc(Cl)cc1)N1CC[C@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096310013 568724106 /nfs/dbraw/zinc/72/41/06/568724106.db2.gz SJPKNSVVJBVGOK-HSZRJFAPSA-N 1 0 423.948 4.127 50 30 HIEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCc4ccc(OC)c(OC)c4)[C@H]3C[C@@H]12 ZINC000004028481 568934028 /nfs/dbraw/zinc/93/40/28/568934028.db2.gz VYLLNFJEMQLLQV-PWKSBJOCSA-N 1 0 413.558 4.150 50 30 biogenic HIEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1C[NH2+]CCO ZINC000016041553 569028176 /nfs/dbraw/zinc/02/81/76/569028176.db2.gz JREAFELZSSHHGP-RXOYHEDQSA-N 1 0 403.563 4.246 50 30 HIEARO N#Cc1ccc(NC(=O)CC[N@H+](Cc2ccccc2)C[C@H](O)c2ccco2)cc1Cl ZINC000079053391 569425692 /nfs/dbraw/zinc/42/56/92/569425692.db2.gz ZKOONLKTHHBLOC-NRFANRHFSA-N 1 0 423.900 4.369 50 30 HIEARO