smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(Br)cc([C@H](C)[NH2+]C[C@]2(O)CCS(=O)(=O)C2)c1[O-] ZINC000296508136 531699268 /nfs/dbraw/zinc/69/92/68/531699268.db2.gz PIZBQJJZLPJDDI-IINYFYTJSA-N 0 3 378.288 1.663 20 10 GDCDHN C[C@@H](CNC(=O)NCc1cc(Br)ccc1O)CN1CCN(C)CC1 ZINC000805180123 655030753 /nfs/dbraw/zinc/03/07/53/655030753.db2.gz CWPMUWRJMAMYAU-ZDUSSCGKSA-N 0 3 399.333 1.837 20 10 GDCDHN COc1cc(Cl)cc(C[NH2+][C@@H]2CCCN(S(=O)(=O)N(C)C)C2)c1[O-] ZINC000809726017 655135688 /nfs/dbraw/zinc/13/56/88/655135688.db2.gz BUASFOQRSXNCGK-CYBMUJFWSA-N 0 3 377.894 1.415 20 10 GDCDHN COc1cc(Br)cc([C@H](C)[NH2+]C[C@@]2(O)CCS(=O)(=O)C2)c1[O-] ZINC000848553965 655496604 /nfs/dbraw/zinc/49/66/04/655496604.db2.gz OWDJNIPIAWVECL-XPTSAGLGSA-N 0 3 394.287 1.364 20 10 GDCDHN Cc1cc(Br)cc([C@H](C)[NH2+]CCNS(=O)(=O)NC(C)C)c1[O-] ZINC000760045738 655100224 /nfs/dbraw/zinc/10/02/24/655100224.db2.gz IUPCXQLPQFBEQM-NSHDSACASA-N 0 3 394.335 1.946 20 10 GDCDHN COc1cc(Br)cc([C@@H](C)[NH2+]CCOCCS(C)(=O)=O)c1[O-] ZINC000848535087 655496272 /nfs/dbraw/zinc/49/62/72/655496272.db2.gz WZHOYOHYTPQDED-SNVBAGLBSA-N 0 3 396.303 1.875 20 10 GDCDHN CN(C)S(=O)(=O)NCCNCc1ccc(N(C)Cc2cccs2)cc1 ZINC000298033293 531844272 /nfs/dbraw/zinc/84/42/72/531844272.db2.gz GISIOQIKBMUWHW-UHFFFAOYSA-N 0 3 382.555 1.870 20 10 GDCDHN CC(C(=O)NC1CCN(c2ccc(OC(F)F)cc2)CC1)S(C)(=O)=O ZINC000363198352 531476488 /nfs/dbraw/zinc/47/64/88/531476488.db2.gz CYWJHUGSZPEFGL-LLVKDONJSA-N 0 3 376.425 1.806 20 10 GDCDHN CCN(CC)c1ccc(C[NH2+]C[C@H]2CNc3c(-c4nnn[n-]4)cnn3C2)cc1 ZINC000736533013 598523097 /nfs/dbraw/zinc/52/30/97/598523097.db2.gz XPOXQEZMMJPXBX-HNNXBMFYSA-N 0 3 381.488 1.741 20 10 GDCDHN CCN(CC)c1ccc(C[NH2+]C[C@H]2CNc3c(-c4nn[n-]n4)cnn3C2)cc1 ZINC000736533013 598523098 /nfs/dbraw/zinc/52/30/98/598523098.db2.gz XPOXQEZMMJPXBX-HNNXBMFYSA-N 0 3 381.488 1.741 20 10 GDCDHN COc1cc(Br)cc(CN2CCC3(CC2)C[C@@H](O)CNC3=O)c1O ZINC000897041289 658820207 /nfs/dbraw/zinc/82/02/07/658820207.db2.gz KUEVCDNKLMONMA-CYBMUJFWSA-N 0 3 399.285 1.626 20 10 GDCDHN CC[C@](O)(CNCc1ccc(N2CCS(=O)(=O)CC2)cc1)C(F)(F)F ZINC000905962273 659499016 /nfs/dbraw/zinc/49/90/16/659499016.db2.gz JFTCUNLPYHRWDN-HNNXBMFYSA-N 0 3 380.432 1.714 20 10 GDCDHN CN(C)[C@]1(CNC(=O)C(=O)NCCCSc2nccs2)CCSC1 ZINC000788248096 654988343 /nfs/dbraw/zinc/98/83/43/654988343.db2.gz WIYLQNDRKZZMNM-HNNXBMFYSA-N 0 3 388.584 1.295 20 10 GDCDHN C[C@H](CNC(=O)C(=O)NCCCSc1nccs1)N1CCC[C@H](C)C1 ZINC000806280738 655062568 /nfs/dbraw/zinc/06/25/68/655062568.db2.gz TUCRNMUUHFGZKM-UONOGXRCSA-N 0 3 384.571 1.978 20 10 GDCDHN Cc1cc(C(=O)NC[C@@H]2CNCCO2)c(C)n1-c1ccc(Br)cn1 ZINC000843496819 655396942 /nfs/dbraw/zinc/39/69/42/655396942.db2.gz BXKXAHPMYOIWNH-AWEZNQCLSA-N 0 3 393.285 1.970 20 10 GDCDHN COC(=O)c1cn(CC[NH2+][C@@H](C)c2cc(Br)cc(OC)c2[O-])nn1 ZINC000848548680 655496466 /nfs/dbraw/zinc/49/64/66/655496466.db2.gz IQFCWBJTYXMCHB-VIFPVBQESA-N 0 3 399.245 1.892 20 10 GDCDHN O=C(NCCCSc1nccs1)C(=O)N[C@@H]1CCCN2CCCC[C@H]12 ZINC000848935220 655502198 /nfs/dbraw/zinc/50/21/98/655502198.db2.gz KEUCUFJPTMBNPK-ZIAGYGMSSA-N 0 3 382.555 1.875 20 10 GDCDHN CC(C(=O)N[C@H]1CCCN(c2ccc(OC(F)F)cc2)C1)S(C)(=O)=O ZINC000173023400 530621148 /nfs/dbraw/zinc/62/11/48/530621148.db2.gz HLYDVNSIXJPPSJ-NEPJUHHUSA-N 0 3 376.425 1.806 20 10 GDCDHN COc1cccc(C[NH2+]C2CCN(c3ccc(-c4nn[n-]n4)cn3)CC2)c1O ZINC000737131260 598466496 /nfs/dbraw/zinc/46/64/96/598466496.db2.gz AXIYUICMHQHDIQ-UHFFFAOYSA-N 0 3 381.440 1.735 20 10 GDCDHN O=C([C@@H]1CCC[N@@H+](Cc2cccc(Br)c2[O-])C1)N1CCNCC1 ZINC000843047091 655387356 /nfs/dbraw/zinc/38/73/56/655387356.db2.gz NUHNHJLEGIYLFQ-CQSZACIVSA-N 0 3 382.302 1.799 20 10 GDCDHN O=C([C@@H]1CCC[N@H+](Cc2cccc(Br)c2[O-])C1)N1CCNCC1 ZINC000843047091 655387357 /nfs/dbraw/zinc/38/73/57/655387357.db2.gz NUHNHJLEGIYLFQ-CQSZACIVSA-N 0 3 382.302 1.799 20 10 GDCDHN O=C1CC[C@@H]([NH+]2CCN(Cc3cc(Br)ccc3[O-])CC2)CCN1 ZINC000825148564 655484826 /nfs/dbraw/zinc/48/48/26/655484826.db2.gz XIUYYVXSFAGWED-OAHLLOKOSA-N 0 3 382.302 1.941 20 10 GDCDHN NC(=O)[C@H]1CCCN(c2ccc(C[NH2+]Cc3cc(-c4nnn[n-]4)cs3)cc2)C1 ZINC000822860376 606213613 /nfs/dbraw/zinc/21/36/13/606213613.db2.gz SRTBLKDBGKXUMM-AWEZNQCLSA-N 0 3 397.508 1.920 20 10 GDCDHN CC[C@H](CNS(C)(=O)=O)[NH2+]Cc1cc(Br)cc(OC)c1[O-] ZINC000824677625 655478957 /nfs/dbraw/zinc/47/89/57/655478957.db2.gz GVXQTXDNOGHYQD-LLVKDONJSA-N 0 3 381.292 1.581 20 10 GDCDHN C[C@H](CN1CCC(C)CC1)NC(=O)C(=O)NCCCSc1nccs1 ZINC000828239980 655520046 /nfs/dbraw/zinc/52/00/46/655520046.db2.gz UGAJTLPNWUDUHG-CQSZACIVSA-N 0 3 384.571 1.978 20 10 GDCDHN CNS(=O)(=O)CCC[NH2+][C@@H](C)c1cc(Br)cc(OC)c1[O-] ZINC000866459177 655944313 /nfs/dbraw/zinc/94/43/13/655944313.db2.gz VBDZYPRVYGTKCE-VIFPVBQESA-N 0 3 381.292 1.753 20 10 GDCDHN O=C(NCc1cc(Br)ccc1O)NC[C@H]1CN2CCC[C@@H]2CO1 ZINC000805075638 655021718 /nfs/dbraw/zinc/02/17/18/655021718.db2.gz ZREMWBLAPSOQQS-KGLIPLIRSA-N 0 3 384.274 1.817 20 10 GDCDHN CNS(=O)(=O)CCCN[C@H](C)c1ccc(N2CCOCC2)cc1Cl ZINC000866458273 655944291 /nfs/dbraw/zinc/94/42/91/655944291.db2.gz ZRLSMOIYWLOCHS-CYBMUJFWSA-N 0 3 375.922 1.767 20 10 GDCDHN O=C(NCCCSc1nccs1)C(=O)NC[C@H]1CCN1C1CCCC1 ZINC000875218642 656521040 /nfs/dbraw/zinc/52/10/40/656521040.db2.gz FPPUSZWSCAZYCE-CQSZACIVSA-N 0 3 382.555 1.875 20 10 GDCDHN CN(C)c1ccc([C@@H](CNC(=O)c2c(Br)nnn2C)N(C)C)cc1 ZINC000891249924 658206760 /nfs/dbraw/zinc/20/67/60/658206760.db2.gz UNAYTWNDEMCWEQ-CYBMUJFWSA-N 0 3 395.305 1.676 20 10 GDCDHN COc1cc(Br)cc(C[NH2+]CC[C@H]2CNCCS2(=O)=O)c1[O-] ZINC000903967498 659390281 /nfs/dbraw/zinc/39/02/81/659390281.db2.gz CIKDIUVKPOOPBH-LBPRGKRZSA-N 0 3 393.303 1.030 20 10 GDCDHN Cc1cc(Br)cc([C@H](C)[NH2+]C[C@@]2(O)CCS(=O)(=O)C2)c1[O-] ZINC000296508132 531698216 /nfs/dbraw/zinc/69/82/16/531698216.db2.gz PIZBQJJZLPJDDI-HZMBPMFUSA-N 0 3 378.288 1.663 20 10 GDCDHN CN1CCCc2cc(C[NH2+]C[C@H]3CNc4c(-c5nnn[n-]5)cnn4C3)ccc21 ZINC000736858391 598527930 /nfs/dbraw/zinc/52/79/30/598527930.db2.gz YYCCBOWAGKXREA-AWEZNQCLSA-N 0 3 379.472 1.277 20 10 GDCDHN CN1CCCc2cc(C[NH2+]C[C@H]3CNc4c(-c5nn[n-]n5)cnn4C3)ccc21 ZINC000736858391 598527932 /nfs/dbraw/zinc/52/79/32/598527932.db2.gz YYCCBOWAGKXREA-AWEZNQCLSA-N 0 3 379.472 1.277 20 10 GDCDHN Cc1cc(Br)cc([C@H](C)[NH2+]C[C@]23COCCN2C(=O)COC3)c1[O-] ZINC000866552035 655948980 /nfs/dbraw/zinc/94/89/80/655948980.db2.gz FBNBUOLQGZNREG-YVEFUNNKSA-N 0 3 399.285 1.742 20 10 GDCDHN Cc1cc(Br)cc(C[NH2+]CC[C@H]2CNCCS2(=O)=O)c1[O-] ZINC000903968625 659390656 /nfs/dbraw/zinc/39/06/56/659390656.db2.gz NCWFGCLAZJRUSR-ZDUSSCGKSA-N 0 3 377.304 1.329 20 10 GDCDHN O=C(NCc1cc(Br)ccc1O)NC[C@@H]1CN2CCC[C@H]2CO1 ZINC000805075639 655021770 /nfs/dbraw/zinc/02/17/70/655021770.db2.gz ZREMWBLAPSOQQS-UONOGXRCSA-N 0 3 384.274 1.817 20 10 GDCDHN CC(=O)Nc1ncc(S(=O)(=O)[N-]C[C@H]([NH3+])c2ccc(N(C)C)cc2)s1 ZINC000842784406 655376759 /nfs/dbraw/zinc/37/67/59/655376759.db2.gz DTBSVYIBPLIMMG-ZDUSSCGKSA-N 0 3 383.499 1.146 20 10 GDCDHN COC(=O)CCNC(=O)CC[NH2+]Cc1cc(Br)cc(OC)c1[O-] ZINC000858292325 655746770 /nfs/dbraw/zinc/74/67/70/655746770.db2.gz FFLISTQQFGCYQA-UHFFFAOYSA-N 0 3 389.246 1.322 20 10 GDCDHN Cc1cc(Br)cc(C[NH2+]C[C@]23COCCN2C(=O)COC3)c1[O-] ZINC000877733888 656689717 /nfs/dbraw/zinc/68/97/17/656689717.db2.gz ZXEUGKUCTNOMER-MRXNPFEDSA-N 0 3 385.258 1.181 20 10 GDCDHN Cc1cc(Br)cc(C[NH2+]CCc2nnc3c(=O)n(C)ccn23)c1[O-] ZINC000895789807 658729911 /nfs/dbraw/zinc/72/99/11/658729911.db2.gz PSSOGNLYLNFKPW-UHFFFAOYSA-N 0 3 392.257 1.537 20 10 GDCDHN Cc1cc(Br)cc(CN2CCC[C@H](CS(N)(=O)=O)C2)c1O ZINC000271764714 532051662 /nfs/dbraw/zinc/05/16/62/532051662.db2.gz ZRWSKMHKOBUYJT-NSHDSACASA-N 0 3 377.304 1.964 20 10 GDCDHN CCN(CC)c1ccc(C[NH2+]C[C@@H]2CNc3c(-c4nnn[n-]4)cnn3C2)cc1 ZINC000736533015 598523057 /nfs/dbraw/zinc/52/30/57/598523057.db2.gz XPOXQEZMMJPXBX-OAHLLOKOSA-N 0 3 381.488 1.741 20 10 GDCDHN CCN(CC)c1ccc(C[NH2+]C[C@@H]2CNc3c(-c4nn[n-]n4)cnn3C2)cc1 ZINC000736533015 598523058 /nfs/dbraw/zinc/52/30/58/598523058.db2.gz XPOXQEZMMJPXBX-OAHLLOKOSA-N 0 3 381.488 1.741 20 10 GDCDHN COc1ccc(N2CCN(CC[NH2+]Cc3cc(-c4nnn[n-]4)cs3)CC2)cc1 ZINC000821831531 606214140 /nfs/dbraw/zinc/21/41/40/606214140.db2.gz CPBRCOYBWITXNB-UHFFFAOYSA-N 0 3 399.524 1.849 20 10 GDCDHN COc1ccc(N2CCN(CC[NH2+]Cc3cc(-c4nn[n-]n4)cs3)CC2)cc1 ZINC000821831531 606214142 /nfs/dbraw/zinc/21/41/42/606214142.db2.gz CPBRCOYBWITXNB-UHFFFAOYSA-N 0 3 399.524 1.849 20 10 GDCDHN CN1CCC[C@H]1C(=O)N1CCN(Cc2cc(Br)ccc2O)CC1 ZINC000093820858 644592632 /nfs/dbraw/zinc/59/26/32/644592632.db2.gz NYHXQPLQTGVTHM-HNNXBMFYSA-N 0 3 382.302 1.893 20 10 GDCDHN COc1cc(Br)cc(C[NH2+]C2CC(NS(C)(=O)=O)C2)c1[O-] ZINC000800890933 654898747 /nfs/dbraw/zinc/89/87/47/654898747.db2.gz ZYLKXZFULJZFBH-UHFFFAOYSA-N 0 3 379.276 1.333 20 10 GDCDHN COc1cc(Br)cc(C[NH2+][C@H]2CCN(S(C)(=O)=O)C2)c1[O-] ZINC000846033673 655445856 /nfs/dbraw/zinc/44/58/56/655445856.db2.gz LKVHHULQJYWAEV-NSHDSACASA-N 0 3 379.276 1.287 20 10 GDCDHN COc1cc(Br)cc([C@H](C)NC[C@@H](O)CS(C)(=O)=O)c1O ZINC000927021399 656786832 /nfs/dbraw/zinc/78/68/32/656786832.db2.gz BMFGFFRMPYJWKX-WCBMZHEXSA-N 0 3 382.276 1.219 20 10 GDCDHN COc1cc(Br)cc([C@H](C)[NH2+]C[C@@H](O)CS(C)(=O)=O)c1[O-] ZINC000927021399 656786836 /nfs/dbraw/zinc/78/68/36/656786836.db2.gz BMFGFFRMPYJWKX-WCBMZHEXSA-N 0 3 382.276 1.219 20 10 GDCDHN COc1cc(Br)cc(C[NH2+]CC[C@@H]2CNCCS2(=O)=O)c1[O-] ZINC000903967497 659389697 /nfs/dbraw/zinc/38/96/97/659389697.db2.gz CIKDIUVKPOOPBH-GFCCVEGCSA-N 0 3 393.303 1.030 20 10 GDCDHN C[N@@H+](Cc1ccc(N2CCOCC2)cc1)C[C@H](O)c1ccc(-c2nn[n-]n2)cc1 ZINC000821610989 606883631 /nfs/dbraw/zinc/88/36/31/606883631.db2.gz MUBZOTDBLIRAPL-FQEVSTJZSA-N 0 3 394.479 1.869 20 10 GDCDHN C[N@H+](Cc1ccc(N2CCOCC2)cc1)C[C@H](O)c1ccc(-c2nn[n-]n2)cc1 ZINC000821610989 606883633 /nfs/dbraw/zinc/88/36/33/606883633.db2.gz MUBZOTDBLIRAPL-FQEVSTJZSA-N 0 3 394.479 1.869 20 10 GDCDHN COc1cc(Br)cc(C[NH+]2C[C@@]3(C)C(=O)NC(=O)[C@]3(C)C2)c1[O-] ZINC000877668781 656686773 /nfs/dbraw/zinc/68/67/73/656686773.db2.gz NKNFCQGVSJLNQH-HOTGVXAUSA-N 0 3 383.242 1.648 20 10 GDCDHN Oc1cc2c(cc1C[NH2+]C1CCN(c3ccc(-c4nn[n-]n4)cn3)CC1)OCO2 ZINC000738397895 598467289 /nfs/dbraw/zinc/46/72/89/598467289.db2.gz RBPCFSQMMWWIKN-UHFFFAOYSA-N 0 3 395.423 1.455 20 10 GDCDHN CN1CCN(CCNC(=O)NCc2cc(Br)ccc2O)CC1(C)C ZINC000805446206 655038258 /nfs/dbraw/zinc/03/82/58/655038258.db2.gz LNBDQACPVQECDX-UHFFFAOYSA-N 0 3 399.333 1.980 20 10 GDCDHN COc1cc(Br)cc([C@@H](C)NCC(=O)N2CCN(C)CC2)c1O ZINC000848525865 655496336 /nfs/dbraw/zinc/49/63/36/655496336.db2.gz QSFHXTFFJWAUQH-LLVKDONJSA-N 0 3 386.290 1.588 20 10 GDCDHN Cc1cc(C(=O)N[C@H](CO)CN(C)C)c(C)n1-c1ccc(Br)cn1 ZINC000854468891 655667367 /nfs/dbraw/zinc/66/73/67/655667367.db2.gz VERNICMECGVJSA-AWEZNQCLSA-N 0 3 395.301 1.904 20 10 GDCDHN COc1cc(Br)cc([C@H](C)[NH2+]C[C@]2(CO)COCCN2C)c1[O-] ZINC000903277435 659311773 /nfs/dbraw/zinc/31/17/73/659311773.db2.gz HGCVOSZAWRGMCU-ZBEGNZNMSA-N 0 3 389.290 1.507 20 10 GDCDHN CC[C@@](O)(CNCc1ccc(N2CCS(=O)(=O)CC2)cc1)C(F)(F)F ZINC000905962274 659499077 /nfs/dbraw/zinc/49/90/77/659499077.db2.gz JFTCUNLPYHRWDN-OAHLLOKOSA-N 0 3 380.432 1.714 20 10 GDCDHN CCN(CC)c1ccc(C[NH2+]C[C@H]2CNc3c(-c4nnn[n-]4)cnn3C2)cc1F ZINC000736531736 598561683 /nfs/dbraw/zinc/56/16/83/598561683.db2.gz JOTUBPJSRBSDBZ-AWEZNQCLSA-N 0 3 399.478 1.880 20 10 GDCDHN CCN(CC)c1ccc(C[NH2+]C[C@H]2CNc3c(-c4nn[n-]n4)cnn3C2)cc1F ZINC000736531736 598561684 /nfs/dbraw/zinc/56/16/84/598561684.db2.gz JOTUBPJSRBSDBZ-AWEZNQCLSA-N 0 3 399.478 1.880 20 10 GDCDHN Cc1cc(Br)cc(C[NH2+]CC2(O)CCS(=O)(=O)CC2)c1[O-] ZINC000776215292 654684886 /nfs/dbraw/zinc/68/48/86/654684886.db2.gz YZZUCQAXWHTJPE-UHFFFAOYSA-N 0 3 378.288 1.492 20 10 GDCDHN CCN(Cc1cc(Br)ccc1O)C(=O)C(=O)N(C)CC1CN(C)C1 ZINC000850660577 655563032 /nfs/dbraw/zinc/56/30/32/655563032.db2.gz MGTHNHDAZZCLFE-UHFFFAOYSA-N 0 3 398.301 1.523 20 10 GDCDHN N[C@@H]1c2ccccc2C[C@H]1NC(=O)C(=O)NCCCSc1nccs1 ZINC000911056207 659992750 /nfs/dbraw/zinc/99/27/50/659992750.db2.gz TWIPKJGGCPQYIX-ZIAGYGMSSA-N 0 3 376.507 1.482 20 10 GDCDHN O=C(NCCCSc1nccs1)C(=O)N1CC[C@@H](N2CCCCC2)C1 ZINC000806279617 655062355 /nfs/dbraw/zinc/06/23/55/655062355.db2.gz UEJJVELRLGIBGY-CQSZACIVSA-N 0 3 382.555 1.828 20 10 GDCDHN CC(=O)Nc1ncc(S(=O)(=O)[N-]C[C@@H]([NH3+])c2ccc(N(C)C)cc2)s1 ZINC000842784404 655376706 /nfs/dbraw/zinc/37/67/06/655376706.db2.gz DTBSVYIBPLIMMG-CYBMUJFWSA-N 0 3 383.499 1.146 20 10 GDCDHN COc1cc(Br)cc([C@H](C)NCCS(=O)(=O)N(C)C)c1O ZINC000848551294 655496442 /nfs/dbraw/zinc/49/64/42/655496442.db2.gz ITOJRUSHVLQJBS-VIFPVBQESA-N 0 3 381.292 1.705 20 10 GDCDHN COc1cc(Br)cc([C@H](C)[NH2+]CCS(=O)(=O)N(C)C)c1[O-] ZINC000848551294 655496444 /nfs/dbraw/zinc/49/64/44/655496444.db2.gz ITOJRUSHVLQJBS-VIFPVBQESA-N 0 3 381.292 1.705 20 10 GDCDHN Cc1cc(Br)cc([C@H](C)[NH2+]C[C@@]23COCCN2C(=O)COC3)c1[O-] ZINC000866552033 655948955 /nfs/dbraw/zinc/94/89/55/655948955.db2.gz FBNBUOLQGZNREG-SJCJKPOMSA-N 0 3 399.285 1.742 20 10 GDCDHN CC(C(=O)N[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1)S(C)(=O)=O ZINC000173023389 530621434 /nfs/dbraw/zinc/62/14/34/530621434.db2.gz HLYDVNSIXJPPSJ-VXGBXAGGSA-N 0 3 376.425 1.806 20 10 GDCDHN COc1ccc(O)c([C@H](C)[NH2+]C[C@H](O)COc2ccc(-c3nn[n-]n3)cc2)c1 ZINC000826210531 608501986 /nfs/dbraw/zinc/50/19/86/608501986.db2.gz VOJOYGKKAUHRME-JSGCOSHPSA-N 0 3 385.424 1.671 20 10 GDCDHN COc1cc(Br)cc(C[NH2+]CCNS(=O)(=O)NC(C)C)c1[O-] ZINC000758563299 655065169 /nfs/dbraw/zinc/06/51/69/655065169.db2.gz VKONYHPFOZUKCY-UHFFFAOYSA-N 0 3 396.307 1.085 20 10 GDCDHN Cc1cc(Cl)cc([C@@H](C)[NH2+]CCN2CCN(S(C)(=O)=O)CC2)c1[O-] ZINC000808692541 655113573 /nfs/dbraw/zinc/11/35/73/655113573.db2.gz QYVRRFPMFHBSOG-CYBMUJFWSA-N 0 3 375.922 1.582 20 10 GDCDHN Cc1cc(C(=O)NC[C@H]2CNCCO2)c(C)n1-c1ccc(Br)cn1 ZINC000843496827 655396899 /nfs/dbraw/zinc/39/68/99/655396899.db2.gz BXKXAHPMYOIWNH-CQSZACIVSA-N 0 3 393.285 1.970 20 10 GDCDHN COc1cc(Br)cc([C@H](C)NC[C@H](O)CS(C)(=O)=O)c1O ZINC000927021406 656786879 /nfs/dbraw/zinc/78/68/79/656786879.db2.gz BMFGFFRMPYJWKX-WPRPVWTQSA-N 0 3 382.276 1.219 20 10 GDCDHN COc1cc(Br)cc([C@H](C)[NH2+]C[C@H](O)CS(C)(=O)=O)c1[O-] ZINC000927021406 656786881 /nfs/dbraw/zinc/78/68/81/656786881.db2.gz BMFGFFRMPYJWKX-WPRPVWTQSA-N 0 3 382.276 1.219 20 10 GDCDHN COc1cc(Br)cc(CNCCS(=O)(=O)N2CCCC2)c1O ZINC000897832719 658894057 /nfs/dbraw/zinc/89/40/57/658894057.db2.gz XAWCYSWPZZPDDR-UHFFFAOYSA-N 0 3 393.303 1.679 20 10 GDCDHN NC(=O)[C@@H]1CCCN(c2ccc(C[NH2+]Cc3cc(-c4nnn[n-]4)cs3)cc2)C1 ZINC000822860377 606213448 /nfs/dbraw/zinc/21/34/48/606213448.db2.gz SRTBLKDBGKXUMM-CQSZACIVSA-N 0 3 397.508 1.920 20 10 GDCDHN CC[C@@H](CNS(C)(=O)=O)[NH2+]Cc1cc(Br)cc(OC)c1[O-] ZINC000824677626 655478972 /nfs/dbraw/zinc/47/89/72/655478972.db2.gz GVXQTXDNOGHYQD-NSHDSACASA-N 0 3 381.292 1.581 20 10 GDCDHN CCN1C(=O)C(=CNNc2ccc(Br)cn2)C(=O)N(CC)C1=S ZINC000263860860 531157785 /nfs/dbraw/zinc/15/77/85/531157785.db2.gz HYHIWQUJWMGZNC-UHFFFAOYSA-N 0 3 398.286 1.640 20 10 GDCDHN COc1cc(Cl)cc(C[NH2+][C@H]2CCO[C@@]3(CCS(=O)(=O)C3)C2)c1[O-] ZINC000275229442 532278860 /nfs/dbraw/zinc/27/88/60/532278860.db2.gz JEXNZDNMLLAZCK-BBRMVZONSA-N 0 3 375.874 1.880 20 10 GDCDHN CC(C(=O)N[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1)S(C)(=O)=O ZINC000173023384 530621422 /nfs/dbraw/zinc/62/14/22/530621422.db2.gz HLYDVNSIXJPPSJ-NWDGAFQWSA-N 0 3 376.425 1.806 20 10 GDCDHN CC(C(=O)NC1CCN(c2ccc(OC(F)F)cc2)CC1)S(C)(=O)=O ZINC000363198353 531475731 /nfs/dbraw/zinc/47/57/31/531475731.db2.gz CYWJHUGSZPEFGL-NSHDSACASA-N 0 3 376.425 1.806 20 10 GDCDHN COc1cc(Cl)cc(C[NH2+][C@@H]2CCO[C@@]3(CCS(=O)(=O)C3)C2)c1[O-] ZINC000275229458 532278642 /nfs/dbraw/zinc/27/86/42/532278642.db2.gz JEXNZDNMLLAZCK-CJNGLKHVSA-N 0 3 375.874 1.880 20 10 GDCDHN C[C@H](CNC(=O)NCc1cc(Br)ccc1O)CN1CCN(C)CC1 ZINC000805180122 655030793 /nfs/dbraw/zinc/03/07/93/655030793.db2.gz CWPMUWRJMAMYAU-CYBMUJFWSA-N 0 3 399.333 1.837 20 10 GDCDHN COc1cc(Br)cc([C@@H](C)NC[C@H](O)CS(C)(=O)=O)c1O ZINC000927021396 656786687 /nfs/dbraw/zinc/78/66/87/656786687.db2.gz BMFGFFRMPYJWKX-SCZZXKLOSA-N 0 3 382.276 1.219 20 10 GDCDHN COc1cc(Br)cc([C@@H](C)[NH2+]C[C@H](O)CS(C)(=O)=O)c1[O-] ZINC000927021396 656786691 /nfs/dbraw/zinc/78/66/91/656786691.db2.gz BMFGFFRMPYJWKX-SCZZXKLOSA-N 0 3 382.276 1.219 20 10 GDCDHN COc1cc(Br)cc([C@@H](C)[NH2+]C[C@@]2(CO)COCCN2C)c1[O-] ZINC000903277432 659311767 /nfs/dbraw/zinc/31/17/67/659311767.db2.gz HGCVOSZAWRGMCU-BDJLRTHQSA-N 0 3 389.290 1.507 20 10 GDCDHN CCN(Cc1cc(Br)ccc1O)C(=O)C(=O)N(C)CCN(C)C ZINC000297854439 531827768 /nfs/dbraw/zinc/82/77/68/531827768.db2.gz NFNMUDMYMNXPSP-UHFFFAOYSA-N 0 3 386.290 1.523 20 10 GDCDHN C[C@H](CNC(=O)C(=O)NCCCSc1nccs1)N1CCC(C)CC1 ZINC000803541207 654979487 /nfs/dbraw/zinc/97/94/87/654979487.db2.gz AXJHKKBGPDEZGF-CQSZACIVSA-N 0 3 384.571 1.978 20 10 GDCDHN O=C(NCc1cc(Br)ccc1O)NC[C@@H]1CN2CCC[C@@H]2CO1 ZINC000805075640 655021833 /nfs/dbraw/zinc/02/18/33/655021833.db2.gz ZREMWBLAPSOQQS-ZIAGYGMSSA-N 0 3 384.274 1.817 20 10 GDCDHN COC(=O)[C@H]1CN(C)CCN(Cc2cc(Br)cc(OC)c2O)C1 ZINC000840956577 655306369 /nfs/dbraw/zinc/30/63/69/655306369.db2.gz ACFSYZPHHNOJQK-LBPRGKRZSA-N 0 3 387.274 1.700 20 10 GDCDHN Cc1cc(Br)c([O-])c(C[N@@H+]2CCC[C@@H](N3CCNCC3=O)C2)c1 ZINC000843064000 655387847 /nfs/dbraw/zinc/38/78/47/655387847.db2.gz DRMNRPKURMDXBX-CQSZACIVSA-N 0 3 382.302 1.859 20 10 GDCDHN Cc1cc(Br)c([O-])c(C[N@H+]2CCC[C@@H](N3CCNCC3=O)C2)c1 ZINC000843064000 655387848 /nfs/dbraw/zinc/38/78/48/655387848.db2.gz DRMNRPKURMDXBX-CQSZACIVSA-N 0 3 382.302 1.859 20 10 GDCDHN COC(=O)c1cn(CC[NH2+][C@H](C)c2cc(Br)cc(OC)c2[O-])nn1 ZINC000848548679 655496425 /nfs/dbraw/zinc/49/64/25/655496425.db2.gz IQFCWBJTYXMCHB-SECBINFHSA-N 0 3 399.245 1.892 20 10 GDCDHN O=C(NCCCSc1nccs1)C(=O)N[C@H]1CCCN2CCCC[C@@H]12 ZINC000848935213 655502243 /nfs/dbraw/zinc/50/22/43/655502243.db2.gz KEUCUFJPTMBNPK-KBPBESRZSA-N 0 3 382.555 1.875 20 10 GDCDHN O=C1O[C@H]2C[NH2+]C[C@H]2N1[C@H]1CCN(Cc2cccc(Br)c2[O-])C1 ZINC000872254485 656321676 /nfs/dbraw/zinc/32/16/76/656321676.db2.gz FNOSALFZSQCJTA-YUTCNCBUSA-N 0 3 382.258 1.522 20 10 GDCDHN COc1cc(Br)cc(C[NH2+]CC2(S(=O)(=O)N(C)C)CC2)c1[O-] ZINC000886322312 657643990 /nfs/dbraw/zinc/64/39/90/657643990.db2.gz XILDBHDZROBJAB-UHFFFAOYSA-N 0 3 393.303 1.677 20 10 GDCDHN Cc1cc(Br)cc(C[NH+]2CCC3(CC2)C[C@@H](O)CNC3=O)c1[O-] ZINC000897041610 658820321 /nfs/dbraw/zinc/82/03/21/658820321.db2.gz KBSIMUUWNNOUBC-CQSZACIVSA-N 0 3 383.286 1.926 20 10 GDCDHN CN(C)c1ccc([C@H](CNS(=O)(=O)c2ncn(C)c2Cl)N(C)C)cc1 ZINC000908458614 659910196 /nfs/dbraw/zinc/91/01/96/659910196.db2.gz YUSIVUORAVOZRW-AWEZNQCLSA-N 0 3 385.921 1.721 20 10 GDCDHN CN(C)c1ccc([C@H](CNC(=O)N2CCN(C)C[C@@H](C(=O)[O-])C2)[NH+](C)C)cc1 ZINC001598606906 993679038 /nfs/dbraw/zinc/67/90/38/993679038.db2.gz LOFUXUYVCKXMOG-AEFFLSMTSA-N 0 3 391.516 1.013 20 10 GDCDHN O=S(=O)(NCCNCc1ccc(N2CCOCC2)cc1)c1cccs1 ZINC000122172067 644686051 /nfs/dbraw/zinc/68/60/51/644686051.db2.gz MNJIHJZHXIGYBN-UHFFFAOYSA-N 0 3 381.523 1.653 20 10 GDCDHN COC(=O)CC1([NH2+]Cc2cc(Cl)cc(OC)c2[O-])CCS(=O)(=O)CC1 ZINC000784670631 654894071 /nfs/dbraw/zinc/89/40/71/654894071.db2.gz OMXUMXOATKFUMW-UHFFFAOYSA-N 0 3 391.873 1.654 20 10 GDCDHN CN1CCN(c2ncc(C[NH2+]Cc3cc(Br)ccc3[O-])cn2)CC1 ZINC000809712572 655135738 /nfs/dbraw/zinc/13/57/38/655135738.db2.gz ANAZVUFWSHGXCJ-UHFFFAOYSA-N 0 3 392.301 1.986 20 10 GDCDHN Cc1cc(Br)c([O-])c(C[N@@H+]2CCC[C@H](N3CCNCC3=O)C2)c1 ZINC000843063999 655387861 /nfs/dbraw/zinc/38/78/61/655387861.db2.gz DRMNRPKURMDXBX-AWEZNQCLSA-N 0 3 382.302 1.859 20 10 GDCDHN Cc1cc(Br)c([O-])c(C[N@H+]2CCC[C@H](N3CCNCC3=O)C2)c1 ZINC000843063999 655387864 /nfs/dbraw/zinc/38/78/64/655387864.db2.gz DRMNRPKURMDXBX-AWEZNQCLSA-N 0 3 382.302 1.859 20 10 GDCDHN COc1cc(Br)cc([C@H](C)[NH2+]CCCn2cc(CO)nn2)c1[O-] ZINC000848550475 655496455 /nfs/dbraw/zinc/49/64/55/655496455.db2.gz NQCWLXRIJSFTJQ-JTQLQIEISA-N 0 3 385.262 1.988 20 10 GDCDHN CN(C)CCCS(=O)(=O)NCc1cc(F)c(N2CCOCC2)c(F)c1 ZINC000867383139 656049835 /nfs/dbraw/zinc/04/98/35/656049835.db2.gz UXOKDOYPNVMCIC-UHFFFAOYSA-N 0 3 377.457 1.173 20 10 GDCDHN COc1cc(Br)cc([C@@H](C)NC[C@@H](O)CS(C)(=O)=O)c1O ZINC000927021387 656786860 /nfs/dbraw/zinc/78/68/60/656786860.db2.gz BMFGFFRMPYJWKX-PSASIEDQSA-N 0 3 382.276 1.219 20 10 GDCDHN COc1cc(Br)cc([C@@H](C)[NH2+]C[C@@H](O)CS(C)(=O)=O)c1[O-] ZINC000927021387 656786862 /nfs/dbraw/zinc/78/68/62/656786862.db2.gz BMFGFFRMPYJWKX-PSASIEDQSA-N 0 3 382.276 1.219 20 10 GDCDHN O=C(NCCCSc1nccs1)C(=O)N[C@@H]1CCCN2CCCC[C@@H]12 ZINC000848935216 655502222 /nfs/dbraw/zinc/50/22/22/655502222.db2.gz KEUCUFJPTMBNPK-KGLIPLIRSA-N 0 3 382.555 1.875 20 10 GDCDHN COc1cc(O)c(CNCCN(C)S(=O)(=O)c2cccs2)cc1OC ZINC000271797214 532054037 /nfs/dbraw/zinc/05/40/37/532054037.db2.gz IFRIJRPXFFCADR-UHFFFAOYSA-N 0 3 386.495 1.881 20 10 GDCDHN COc1cc(Br)cc(C[NH2+]CC2(O)CCS(=O)(=O)CC2)c1[O-] ZINC000741261645 654685313 /nfs/dbraw/zinc/68/53/13/654685313.db2.gz QAQRLUREUBWQIF-UHFFFAOYSA-N 0 3 394.287 1.193 20 10 GDCDHN COc1cc(Br)cc(C[NH2+]CC2(OCCO)CCOCC2)c1[O-] ZINC000800310810 654882318 /nfs/dbraw/zinc/88/23/18/654882318.db2.gz LHFOQSFJMWKTAL-UHFFFAOYSA-N 0 3 390.274 1.811 20 10 GDCDHN Cc1cc(Br)cc([C@@H](C)[NH2+]C[C@@]23COCCN2C(=O)COC3)c1[O-] ZINC000866552032 655948987 /nfs/dbraw/zinc/94/89/87/655948987.db2.gz FBNBUOLQGZNREG-PXAZEXFGSA-N 0 3 399.285 1.742 20 10 GDCDHN Cc1cc(Br)cc([C@@H](C)[NH2+]C[C@]2(O)CCS(=O)(=O)C2)c1[O-] ZINC000296508140 531698840 /nfs/dbraw/zinc/69/88/40/531698840.db2.gz PIZBQJJZLPJDDI-QMTHXVAHSA-N 0 3 378.288 1.663 20 10 GDCDHN CCN(Cc1cc(Br)ccc1O)C(=O)CNC(=O)[C@@H](N)C(C)C ZINC000271138853 531970539 /nfs/dbraw/zinc/97/05/39/531970539.db2.gz TXYYLMWVWGZVAZ-HNNXBMFYSA-N 0 3 386.290 1.603 20 10 GDCDHN COCCN(C)CCNC(=O)c1cc(C)n(-c2ccc(-c3nn[nH]n3)cc2)c1C ZINC000736990824 598619050 /nfs/dbraw/zinc/61/90/50/598619050.db2.gz SPMGJYWMZITAFT-UHFFFAOYSA-N 0 3 397.483 1.582 20 10 GDCDHN COc1ccc(O)c([C@@H](C)[NH2+]C[C@@H](O)COc2ccc(-c3nn[n-]n3)cc2)c1 ZINC000826210533 608501997 /nfs/dbraw/zinc/50/19/97/608501997.db2.gz VOJOYGKKAUHRME-TZMCWYRMSA-N 0 3 385.424 1.671 20 10 GDCDHN C[C@@H](CNC(=O)C(=O)NCCCSc1nccs1)N1CCC[C@@H](C)C1 ZINC000806280737 655062560 /nfs/dbraw/zinc/06/25/60/655062560.db2.gz TUCRNMUUHFGZKM-KGLIPLIRSA-N 0 3 384.571 1.978 20 10 GDCDHN COc1cc(Br)cc(C[NH2+]CCCCn2cc(C(N)=O)nn2)c1[O-] ZINC000840976086 655306292 /nfs/dbraw/zinc/30/62/92/655306292.db2.gz ADSHWXJNGCWKMG-UHFFFAOYSA-N 0 3 398.261 1.424 20 10 GDCDHN COc1cc(Br)cc([C@H](C)[NH2+]C[C@@]2(CO)COCCN2C)c1[O-] ZINC000903277434 659311858 /nfs/dbraw/zinc/31/18/58/659311858.db2.gz HGCVOSZAWRGMCU-MEDUHNTESA-N 0 3 389.290 1.507 20 10 GDCDHN CN(C)c1ccc([C@H](CNC(=O)N2CCN(C)C[C@H](C(=O)[O-])C2)[NH+](C)C)cc1 ZINC001598606909 993678467 /nfs/dbraw/zinc/67/84/67/993678467.db2.gz LOFUXUYVCKXMOG-WMZOPIPTSA-N 0 3 391.516 1.013 20 10 GDCDHN COc1cc(Br)cc(C[N@H+](C)C[C@@H](O)CN2CCOCC2)c1[O-] ZINC000093583130 644591811 /nfs/dbraw/zinc/59/18/11/644591811.db2.gz ZOCGDZFFPRYGJP-CQSZACIVSA-N 0 3 389.290 1.288 20 10 GDCDHN COc1cc(Br)cc(C[N@@H+](C)C[C@@H](O)CN2CCOCC2)c1[O-] ZINC000093583130 644591812 /nfs/dbraw/zinc/59/18/12/644591812.db2.gz ZOCGDZFFPRYGJP-CQSZACIVSA-N 0 3 389.290 1.288 20 10 GDCDHN C[C@@H](CNC(=O)C(=O)NCCCSc1nccs1)N1CCC(C)CC1 ZINC000803541206 654979425 /nfs/dbraw/zinc/97/94/25/654979425.db2.gz AXJHKKBGPDEZGF-AWEZNQCLSA-N 0 3 384.571 1.978 20 10 GDCDHN C[C@@H](CN1CCC[C@H](C)C1)NC(=O)C(=O)NCCCSc1nccs1 ZINC000793901619 655126716 /nfs/dbraw/zinc/12/67/16/655126716.db2.gz MZEMJGFLDIVTDJ-KBPBESRZSA-N 0 3 384.571 1.978 20 10 GDCDHN COc1cc(Br)cc([C@@H](C)[NH2+]C[C@]2(OCCO)CCOC2)c1[O-] ZINC000850510146 655556951 /nfs/dbraw/zinc/55/69/51/655556951.db2.gz VKZYRHMJLYVJFX-BDJLRTHQSA-N 0 3 390.274 1.982 20 10 GDCDHN O=C1CC[C@@H]([NH+]2CCN(Cc3c([O-])cccc3Br)CC2)CCN1 ZINC000862388070 655845613 /nfs/dbraw/zinc/84/56/13/655845613.db2.gz WKEHJVBMXACUES-CYBMUJFWSA-N 0 3 382.302 1.941 20 10 GDCDHN CN(C)c1ccc([C@H](CNC(=O)c2c(Br)nnn2C)N(C)C)cc1 ZINC000891249927 658206692 /nfs/dbraw/zinc/20/66/92/658206692.db2.gz UNAYTWNDEMCWEQ-ZDUSSCGKSA-N 0 3 395.305 1.676 20 10 GDCDHN Cc1cc(Br)cc(C[NH2+]CC[C@@H]2CNCCS2(=O)=O)c1[O-] ZINC000903968624 659390496 /nfs/dbraw/zinc/39/04/96/659390496.db2.gz NCWFGCLAZJRUSR-CYBMUJFWSA-N 0 3 377.304 1.329 20 10 GDCDHN CN1CCN(CC[N@H+](CC(=O)[O-])Cc2ccc(Br)cc2O)CC1 ZINC001598617613 993919592 /nfs/dbraw/zinc/91/95/92/993919592.db2.gz YVFWUDMEXPSLNC-UHFFFAOYSA-N 0 3 386.290 1.289 20 10 GDCDHN CN1CCN(CC[N@@H+](CC(=O)[O-])Cc2ccc(Br)cc2O)CC1 ZINC001598617613 993919602 /nfs/dbraw/zinc/91/96/02/993919602.db2.gz YVFWUDMEXPSLNC-UHFFFAOYSA-N 0 3 386.290 1.289 20 10 GDCDHN COc1cc(Br)cc(C[N@@H+]2C[C@]3(C)C(=O)NC(=O)[C@]3(C)C2)c1[O-] ZINC000877668786 656687230 /nfs/dbraw/zinc/68/72/30/656687230.db2.gz NKNFCQGVSJLNQH-IYBDPMFKSA-N 0 3 383.242 1.648 20 10 GDCDHN COc1cc(Br)cc(C[N@H+]2C[C@]3(C)C(=O)NC(=O)[C@]3(C)C2)c1[O-] ZINC000877668786 656687237 /nfs/dbraw/zinc/68/72/37/656687237.db2.gz NKNFCQGVSJLNQH-IYBDPMFKSA-N 0 3 383.242 1.648 20 10 GDCDHN Cc1cc(Br)cc(C[NH2+]CCS(=O)(=O)N2CCCC2)c1[O-] ZINC000897830702 658893278 /nfs/dbraw/zinc/89/32/78/658893278.db2.gz JIDFSZJAQPXYBS-UHFFFAOYSA-N 0 3 377.304 1.978 20 10 GDCDHN C[NH+](C)CCN1CCC(NC(=O)NCc2cccc(Br)c2[O-])CC1 ZINC000277789814 531311820 /nfs/dbraw/zinc/31/18/20/531311820.db2.gz SBPACUAMJNFUGA-UHFFFAOYSA-N 0 3 399.333 1.980 20 10 GDCDHN C[C@H](NCCOCCS(C)(=O)=O)c1ccc(N2CCOCC2)cc1Cl ZINC000773017737 654578416 /nfs/dbraw/zinc/57/84/16/654578416.db2.gz UAMAUGMTQCRWGY-AWEZNQCLSA-N 0 3 390.933 1.888 20 10 GDCDHN COC(=O)[C@H](C)NC(=O)[C@H](C)NCc1cc(Br)cc(OC)c1O ZINC000865686036 655924332 /nfs/dbraw/zinc/92/43/32/655924332.db2.gz BPKYISBBUAXKOA-IUCAKERBSA-N 0 3 389.246 1.319 20 10 GDCDHN COc1cc(Br)cc(C[NH2+]C(C)(C)CNS(C)(=O)=O)c1[O-] ZINC000922638497 656499004 /nfs/dbraw/zinc/49/90/04/656499004.db2.gz VXYHVBPZAWABHF-UHFFFAOYSA-N 0 3 381.292 1.581 20 10 GDCDHN COc1cc(Br)cc(C[NH+]2C[C@]3(C)C(=O)NC(=O)[C@@]3(C)C2)c1[O-] ZINC000877668784 656687401 /nfs/dbraw/zinc/68/74/01/656687401.db2.gz NKNFCQGVSJLNQH-HZPDHXFCSA-N 0 3 383.242 1.648 20 10 GDCDHN COc1cc(Br)cc(CN2CCC3(CC2)C[C@H](O)CNC3=O)c1O ZINC000897041290 658820179 /nfs/dbraw/zinc/82/01/79/658820179.db2.gz KUEVCDNKLMONMA-ZDUSSCGKSA-N 0 3 399.285 1.626 20 10 GDCDHN COc1cc(Br)cc(CN2C[C@@H](C)[C@H](CS(N)(=O)=O)C2)c1O ZINC000897609018 658872710 /nfs/dbraw/zinc/87/27/10/658872710.db2.gz CUKGMBCOCPBTHT-KOLCDFICSA-N 0 3 393.303 1.520 20 10 GDCDHN COc1cc(Br)cc([C@@H](C)[NH2+]C[C@]2(O)CCS(=O)(=O)C2)c1[O-] ZINC000848553967 655496593 /nfs/dbraw/zinc/49/65/93/655496593.db2.gz OWDJNIPIAWVECL-YMTOWFKASA-N 0 3 394.287 1.364 20 10 GDCDHN C[C@@H](CN1CCC(C)CC1)NC(=O)C(=O)NCCCSc1nccs1 ZINC000828239976 655520031 /nfs/dbraw/zinc/52/00/31/655520031.db2.gz UGAJTLPNWUDUHG-AWEZNQCLSA-N 0 3 384.571 1.978 20 10 GDCDHN COc1cccc(CN2CCN(Cc3ccc(-c4nn[nH]n4)cc3)CC2)c1O ZINC000826216395 608502289 /nfs/dbraw/zinc/50/22/89/608502289.db2.gz WZXVNCPGMILJND-UHFFFAOYSA-N 0 3 380.452 1.899 20 10 GDCDHN COc1cc(Br)cc(C[NH2+]CCCN(C)S(C)(=O)=O)c1[O-] ZINC000725847860 654843994 /nfs/dbraw/zinc/84/39/94/654843994.db2.gz UPLLCBAQIBOQKY-UHFFFAOYSA-N 0 3 381.292 1.534 20 10 GDCDHN CCS(=O)(CC)=NS(=O)(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000882662956 657182214 /nfs/dbraw/zinc/18/22/14/657182214.db2.gz PFUWXMKQOAZPSW-UHFFFAOYSA-N 0 3 388.559 1.281 20 10 GDCDHN CCN1CC[C@H]2CC[C@@H](C1)N2C(=O)C(=O)NCCCSc1nccs1 ZINC000806275674 655061724 /nfs/dbraw/zinc/06/17/24/655061724.db2.gz QEQGIIQHNFEXBX-KGLIPLIRSA-N 0 3 382.555 1.827 20 10 GDCDHN C[C@H](CN1CCC[C@@H](C)C1)NC(=O)C(=O)NCCCSc1nccs1 ZINC000793901622 655126674 /nfs/dbraw/zinc/12/66/74/655126674.db2.gz MZEMJGFLDIVTDJ-ZIAGYGMSSA-N 0 3 384.571 1.978 20 10 GDCDHN CCNS(=O)(=O)CCN[C@@H](C)c1cc(Br)cc(OC)c1O ZINC000848533541 655496294 /nfs/dbraw/zinc/49/62/94/655496294.db2.gz ITMMACKGSKCDKV-VIFPVBQESA-N 0 3 381.292 1.753 20 10 GDCDHN CCNS(=O)(=O)CC[NH2+][C@@H](C)c1cc(Br)cc(OC)c1[O-] ZINC000848533541 655496296 /nfs/dbraw/zinc/49/62/96/655496296.db2.gz ITMMACKGSKCDKV-VIFPVBQESA-N 0 3 381.292 1.753 20 10 GDCDHN CN1CCCC(C)(C)[C@@H]1CNC(=O)C(=O)NCCCSc1nccs1 ZINC000806282569 655062807 /nfs/dbraw/zinc/06/28/07/655062807.db2.gz MXLCUSLVKZPTNJ-ZDUSSCGKSA-N 0 3 384.571 1.978 20 10 GDCDHN COc1cc(Br)cc([C@H](C)[NH2+]C[C@]2(OCCO)CCOC2)c1[O-] ZINC000850510148 655556987 /nfs/dbraw/zinc/55/69/87/655556987.db2.gz VKZYRHMJLYVJFX-MEDUHNTESA-N 0 3 390.274 1.982 20 10 GDCDHN Cc1cc(C(=O)N[C@@H](CO)CN(C)C)c(C)n1-c1ccc(Br)cn1 ZINC000854468892 655667405 /nfs/dbraw/zinc/66/74/05/655667405.db2.gz VERNICMECGVJSA-CQSZACIVSA-N 0 3 395.301 1.904 20 10 GDCDHN Cn1nc(Br)nc1CNCc1ccc(N2CCN(C)CC2)cc1 ZINC000895606849 658714421 /nfs/dbraw/zinc/71/44/21/658714421.db2.gz GWMOLMIRMNYGPT-UHFFFAOYSA-N 0 3 379.306 1.619 20 10 GDCDHN COc1ccc(O)c(CN2CCN(Cc3ccc(-c4nn[nH]n4)cc3)CC2)c1 ZINC000826210272 608581438 /nfs/dbraw/zinc/58/14/38/608581438.db2.gz KTPHSQVARLLUBA-UHFFFAOYSA-N 0 3 380.452 1.899 20 10 GDCDHN COC(=O)[C@@H]1CN(C)CCN(Cc2cc(Br)cc(OC)c2O)C1 ZINC000840956576 655306255 /nfs/dbraw/zinc/30/62/55/655306255.db2.gz ACFSYZPHHNOJQK-GFCCVEGCSA-N 0 3 387.274 1.700 20 10 GDCDHN CO[C@]1(C[NH2+]Cc2cc(Br)cc(C)c2[O-])CCS(=O)(=O)C1 ZINC000896685784 658801941 /nfs/dbraw/zinc/80/19/41/658801941.db2.gz MUHBUTCKLBYCMU-AWEZNQCLSA-N 0 3 378.288 1.756 20 10 GDCDHN COc1cc(Br)cc([C@@H](C)[NH2+]C[C@]2(CO)COCCN2C)c1[O-] ZINC000903277433 659311877 /nfs/dbraw/zinc/31/18/77/659311877.db2.gz HGCVOSZAWRGMCU-BZNIZROVSA-N 0 3 389.290 1.507 20 10 GDCDHN CCN(Cc1cc(Br)ccc1O)C(=O)C(=O)NCCN(C)C1CC1 ZINC000284849175 531998713 /nfs/dbraw/zinc/99/87/13/531998713.db2.gz DPOXFNWAGKNOFZ-UHFFFAOYSA-N 0 3 398.301 1.714 20 10 GDCDHN c1csc(SCCC[NH2+]C[C@H]2CNc3c(-c4nnn[n-]4)cnn3C2)n1 ZINC000823815626 606474385 /nfs/dbraw/zinc/47/43/85/606474385.db2.gz GWDONINTCFKYQE-JTQLQIEISA-N 0 3 377.503 1.333 20 10 GDCDHN c1csc(SCCC[NH2+]C[C@H]2CNc3c(-c4nn[n-]n4)cnn3C2)n1 ZINC000823815626 606474386 /nfs/dbraw/zinc/47/43/86/606474386.db2.gz GWDONINTCFKYQE-JTQLQIEISA-N 0 3 377.503 1.333 20 10 GDCDHN O=C([C@H]1CCC[N@@H+](Cc2cccc(Br)c2[O-])C1)N1CCNCC1 ZINC000843047085 655387389 /nfs/dbraw/zinc/38/73/89/655387389.db2.gz NUHNHJLEGIYLFQ-AWEZNQCLSA-N 0 3 382.302 1.799 20 10 GDCDHN O=C([C@H]1CCC[N@H+](Cc2cccc(Br)c2[O-])C1)N1CCNCC1 ZINC000843047085 655387392 /nfs/dbraw/zinc/38/73/92/655387392.db2.gz NUHNHJLEGIYLFQ-AWEZNQCLSA-N 0 3 382.302 1.799 20 10 GDCDHN COc1cc(Br)cc([C@@H](C)[NH2+][C@@H]2CCN(S(C)(=O)=O)C2)c1[O-] ZINC000848555647 655496668 /nfs/dbraw/zinc/49/66/68/655496668.db2.gz VPMRFKMXOYMGSW-MWLCHTKSSA-N 0 3 393.303 1.848 20 10 GDCDHN Cc1cc(Br)cc([C@@H](C)[NH2+]CC[C@@H]2CNCCS2(=O)=O)c1[O-] ZINC000925789541 656719757 /nfs/dbraw/zinc/71/97/57/656719757.db2.gz VYLKPVGWLFXREK-DGCLKSJQSA-N 0 3 391.331 1.890 20 10 GDCDHN CN(C)c1ccc([C@@H](CNC(=O)N2CCN(C)C[C@H](C(=O)[O-])C2)[NH+](C)C)cc1 ZINC001598606907 993678012 /nfs/dbraw/zinc/67/80/12/993678012.db2.gz LOFUXUYVCKXMOG-FUHWJXTLSA-N 0 3 391.516 1.013 20 10 GDCDHN O=C(NCc1cc(Br)ccc1O)NC[C@H]1CN2CCC[C@H]2CO1 ZINC000805075637 655021817 /nfs/dbraw/zinc/02/18/17/655021817.db2.gz ZREMWBLAPSOQQS-KBPBESRZSA-N 0 3 384.274 1.817 20 10 GDCDHN CC(C)NS(=O)(=O)NCCNCc1ccc(N(C)C)cc1C(F)(F)F ZINC000793186319 655113298 /nfs/dbraw/zinc/11/32/98/655113298.db2.gz LPNGTSBSZDZPAR-UHFFFAOYSA-N 0 3 382.452 1.693 20 10 GDCDHN C[C@H](CN1CCC[C@H](C)C1)NC(=O)C(=O)NCCCSc1nccs1 ZINC000793901621 655126707 /nfs/dbraw/zinc/12/67/07/655126707.db2.gz MZEMJGFLDIVTDJ-UONOGXRCSA-N 0 3 384.571 1.978 20 10 GDCDHN COc1cc(Br)cc(C[NH2+]CCCn2ccc(=O)[nH]c2=O)c1[O-] ZINC000898333161 658927354 /nfs/dbraw/zinc/92/73/54/658927354.db2.gz PRYQEZSFKJSQSN-UHFFFAOYSA-N 0 3 384.230 1.606 20 10 GDCDHN Cc1cc(S(=O)(=O)NCCNCc2cc3c(cc2O)OCO3)c(C)s1 ZINC000269349057 531650110 /nfs/dbraw/zinc/65/01/10/531650110.db2.gz JKPHMZXOIFGAFC-UHFFFAOYSA-N 0 3 384.479 1.867 20 10 GDCDHN C[C@@H](NCCOCCS(C)(=O)=O)c1ccc(N2CCOCC2)cc1Cl ZINC000773017739 654578431 /nfs/dbraw/zinc/57/84/31/654578431.db2.gz UAMAUGMTQCRWGY-CQSZACIVSA-N 0 3 390.933 1.888 20 10 GDCDHN Cc1cc(Cl)cc([C@H](C)[NH2+]CCN2CCN(S(C)(=O)=O)CC2)c1[O-] ZINC000808692544 655113524 /nfs/dbraw/zinc/11/35/24/655113524.db2.gz QYVRRFPMFHBSOG-ZDUSSCGKSA-N 0 3 375.922 1.582 20 10 GDCDHN COc1cc(Br)cc([C@H](C)[NH2+]CCOCCS(C)(=O)=O)c1[O-] ZINC000848535085 655496311 /nfs/dbraw/zinc/49/63/11/655496311.db2.gz WZHOYOHYTPQDED-JTQLQIEISA-N 0 3 396.303 1.875 20 10 GDCDHN COc1cc(Br)cc(C[NH2+]CCCN2CCC[C@H]2C(N)=O)c1[O-] ZINC000858224841 655746096 /nfs/dbraw/zinc/74/60/96/655746096.db2.gz UFTRTYKXJORMOI-ZDUSSCGKSA-N 0 3 386.290 1.593 20 10 GDCDHN Cc1cc(Br)cc([C@@H](C)[NH2+]C[C@]23COCCN2C(=O)COC3)c1[O-] ZINC000866552034 655948959 /nfs/dbraw/zinc/94/89/59/655948959.db2.gz FBNBUOLQGZNREG-SJKOYZFVSA-N 0 3 399.285 1.742 20 10 GDCDHN Cc1cc(C(=O)NCCN(C)CCO)c(C)n1-c1ccc(Br)cn1 ZINC000899739910 659057645 /nfs/dbraw/zinc/05/76/45/659057645.db2.gz AFUHUPCJYZIEES-UHFFFAOYSA-N 0 3 395.301 1.906 20 10 GDCDHN COc1cccc(O)c1CN1CCN(Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000826217458 608503055 /nfs/dbraw/zinc/50/30/55/608503055.db2.gz NBHHCWVECHMQBL-UHFFFAOYSA-N 0 3 380.452 1.899 20 10 GDCDHN COC(=O)CC1([NH2+]Cc2cc(Cl)cc(C)c2[O-])CCS(=O)(=O)CC1 ZINC000784671635 654894154 /nfs/dbraw/zinc/89/41/54/654894154.db2.gz WNQXTRXYLWEEQC-UHFFFAOYSA-N 0 3 375.874 1.954 20 10 GDCDHN O=C(NCCCSc1nccs1)C(=O)N[C@H]1CCCN2CCCC[C@H]12 ZINC000848935218 655502205 /nfs/dbraw/zinc/50/22/05/655502205.db2.gz KEUCUFJPTMBNPK-UONOGXRCSA-N 0 3 382.555 1.875 20 10 GDCDHN Cc1cc(Br)cc([C@H](C)[NH2+]CC[C@H]2CNCCS2(=O)=O)c1[O-] ZINC000925789540 656719660 /nfs/dbraw/zinc/71/96/60/656719660.db2.gz VYLKPVGWLFXREK-AAEUAGOBSA-N 0 3 391.331 1.890 20 10 GDCDHN CO[C@@]1(C[NH2+]Cc2cc(Br)cc(C)c2[O-])CCS(=O)(=O)C1 ZINC000896685785 658801659 /nfs/dbraw/zinc/80/16/59/658801659.db2.gz MUHBUTCKLBYCMU-CQSZACIVSA-N 0 3 378.288 1.756 20 10 GDCDHN COc1cc(Br)cc([C@H](C)[NH2+]CCCNS(C)(=O)=O)c1[O-] ZINC000848518130 655496290 /nfs/dbraw/zinc/49/62/90/655496290.db2.gz GWKCICGRVXZZKA-VIFPVBQESA-N 0 3 381.292 1.753 20 10 GDCDHN COc1cc(Br)cc([C@H](C)NCC(=O)N2CCN(C)CC2)c1O ZINC000848525866 655496319 /nfs/dbraw/zinc/49/63/19/655496319.db2.gz QSFHXTFFJWAUQH-NSHDSACASA-N 0 3 386.290 1.588 20 10 GDCDHN O=C(NCCCSc1nccs1)C(=O)N1CC[C@H](N2CCCCC2)C1 ZINC000806279616 655062314 /nfs/dbraw/zinc/06/23/14/655062314.db2.gz UEJJVELRLGIBGY-AWEZNQCLSA-N 0 3 382.555 1.828 20 10 GDCDHN COc1cc(Br)cc([C@H](C)[NH2+][C@H]2CCN(S(C)(=O)=O)C2)c1[O-] ZINC000848555648 655496778 /nfs/dbraw/zinc/49/67/78/655496778.db2.gz VPMRFKMXOYMGSW-ONGXEEELSA-N 0 3 393.303 1.848 20 10 GDCDHN COc1cc(Br)cc(C[NH2+]C[C@]2(OCCO)CCOC2)c1[O-] ZINC000850357968 655552908 /nfs/dbraw/zinc/55/29/08/655552908.db2.gz DFRKFTYXSHRFGU-OAHLLOKOSA-N 0 3 376.247 1.421 20 10 GDCDHN COc1cc(Br)cc([C@H](C)[NH2+]C[C@@]2(OCCO)CCOC2)c1[O-] ZINC000850510149 655557004 /nfs/dbraw/zinc/55/70/04/655557004.db2.gz VKZYRHMJLYVJFX-ZBEGNZNMSA-N 0 3 390.274 1.982 20 10 GDCDHN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ncn(C)c2Cl)N(C)C)cc1 ZINC000908458615 659910242 /nfs/dbraw/zinc/91/02/42/659910242.db2.gz YUSIVUORAVOZRW-CQSZACIVSA-N 0 3 385.921 1.721 20 10 GDCDHN CC(C(=O)N[C@H]1CCCN(c2ccc(OC(F)F)cc2)C1)S(C)(=O)=O ZINC000173023396 530621385 /nfs/dbraw/zinc/62/13/85/530621385.db2.gz HLYDVNSIXJPPSJ-RYUDHWBXSA-N 0 3 376.425 1.806 20 10 GDCDHN Cc1cc(Br)cc(CN2CCC[C@@H](CS(N)(=O)=O)C2)c1O ZINC000271764713 532051348 /nfs/dbraw/zinc/05/13/48/532051348.db2.gz ZRWSKMHKOBUYJT-LLVKDONJSA-N 0 3 377.304 1.964 20 10 GDCDHN O=C1CC[C@H]([NH+]2CCN(Cc3cc(Br)ccc3[O-])CC2)CCN1 ZINC000825148562 655484780 /nfs/dbraw/zinc/48/47/80/655484780.db2.gz XIUYYVXSFAGWED-HNNXBMFYSA-N 0 3 382.302 1.941 20 10 GDCDHN COc1cc(Br)cc([C@@H](C)[NH2+]CCCNS(C)(=O)=O)c1[O-] ZINC000848518129 655496299 /nfs/dbraw/zinc/49/62/99/655496299.db2.gz GWKCICGRVXZZKA-SECBINFHSA-N 0 3 381.292 1.753 20 10 GDCDHN COc1cc(Br)cc([C@@H](C)[NH2+][C@H]2CCN(S(C)(=O)=O)C2)c1[O-] ZINC000848555646 655496766 /nfs/dbraw/zinc/49/67/66/655496766.db2.gz VPMRFKMXOYMGSW-KOLCDFICSA-N 0 3 393.303 1.848 20 10 GDCDHN Cc1cc(Br)c([O-])c(CN2CC[C@H](N3C(=O)O[C@H]4C[NH2+]C[C@H]43)C2)c1 ZINC000872256547 656321623 /nfs/dbraw/zinc/32/16/23/656321623.db2.gz WJDFTXWQSSUKAU-CFVMTHIKSA-N 0 3 396.285 1.830 20 10 GDCDHN COc1cc(Br)cc(C[NH2+]C[C@]2(OC)CCS(=O)(=O)C2)c1[O-] ZINC000922615397 656495881 /nfs/dbraw/zinc/49/58/81/656495881.db2.gz KGUJDXLCGWASSA-CQSZACIVSA-N 0 3 394.287 1.457 20 10 GDCDHN O=C(NCCCSc1nccs1)C(=O)NC[C@@H]1CCN1C1CCCC1 ZINC000875218641 656520995 /nfs/dbraw/zinc/52/09/95/656520995.db2.gz FPPUSZWSCAZYCE-AWEZNQCLSA-N 0 3 382.555 1.875 20 10 GDCDHN Cc1cc(Br)cc([C@H](C)[NH2+]CC[C@@H]2CNCCS2(=O)=O)c1[O-] ZINC000925789542 656719802 /nfs/dbraw/zinc/71/98/02/656719802.db2.gz VYLKPVGWLFXREK-WCQYABFASA-N 0 3 391.331 1.890 20 10 GDCDHN Cc1cc(Br)cc(C[NH2+]CC2(S(=O)(=O)N(C)C)CC2)c1[O-] ZINC000895812718 658731208 /nfs/dbraw/zinc/73/12/08/658731208.db2.gz XTXLXCNLYYVEGA-UHFFFAOYSA-N 0 3 377.304 1.977 20 10 GDCDHN COc1cc(Br)cc(C[N@H+](C)C[C@H](O)CN2CCOCC2)c1[O-] ZINC000093583129 644591826 /nfs/dbraw/zinc/59/18/26/644591826.db2.gz ZOCGDZFFPRYGJP-AWEZNQCLSA-N 0 3 389.290 1.288 20 10 GDCDHN COc1cc(Br)cc(C[N@@H+](C)C[C@H](O)CN2CCOCC2)c1[O-] ZINC000093583129 644591828 /nfs/dbraw/zinc/59/18/28/644591828.db2.gz ZOCGDZFFPRYGJP-AWEZNQCLSA-N 0 3 389.290 1.288 20 10 GDCDHN COc1ccc(O)c(C[NH2+]C2CCN(c3ccc(-c4nn[n-]n4)cn3)CC2)c1 ZINC000826210313 947613185 /nfs/dbraw/zinc/61/31/85/947613185.db2.gz MLYAJIBTWNDXDB-UHFFFAOYSA-N 0 3 381.440 1.735 20 10 GDCDHN CN1CCC[C@@H]1C(=O)N1CCN(Cc2cc(Br)ccc2O)CC1 ZINC000093820857 644592449 /nfs/dbraw/zinc/59/24/49/644592449.db2.gz NYHXQPLQTGVTHM-OAHLLOKOSA-N 0 3 382.302 1.893 20 10 GDCDHN COc1cc(Br)cc([C@H](C)[NH2+]CCNC(=O)c2ccn[nH]2)c1[O-] ZINC000848545278 655496476 /nfs/dbraw/zinc/49/64/76/655496476.db2.gz UNEIKHJKNCZNMZ-VIFPVBQESA-N 0 3 383.246 1.967 20 10 GDCDHN CNS(=O)(=O)CCC[NH2+][C@H](C)c1cc(Br)cc(OC)c1[O-] ZINC000866459175 655944272 /nfs/dbraw/zinc/94/42/72/655944272.db2.gz VBDZYPRVYGTKCE-SECBINFHSA-N 0 3 381.292 1.753 20 10 GDCDHN COc1cc(Br)cc(C[NH2+]C[C@@]2(OC)CCS(=O)(=O)C2)c1[O-] ZINC000922615396 656495760 /nfs/dbraw/zinc/49/57/60/656495760.db2.gz KGUJDXLCGWASSA-AWEZNQCLSA-N 0 3 394.287 1.457 20 10 GDCDHN CN1CCN(c2ccc(CNS(=O)(=O)N=S3(=O)CCCC3)cc2)CC1 ZINC000882662654 657182180 /nfs/dbraw/zinc/18/21/80/657182180.db2.gz KGCFUITVWDSGJC-UHFFFAOYSA-N 0 3 386.543 1.035 20 10 GDCDHN COc1ccc(N2CCN(CCC[NH2+]C3CCN(CC(=O)[O-])CC3)CC2)cc1 ZINC001599585058 993601678 /nfs/dbraw/zinc/60/16/78/993601678.db2.gz HBNCMULZCKMHMY-UHFFFAOYSA-N 0 3 390.528 1.346 20 10 GDCDHN [NH2+]=C(NCc1cc(Br)ccc1[O-])N1CCN(c2ncccn2)CC1 ZINC000849051603 655517185 /nfs/dbraw/zinc/51/71/85/655517185.db2.gz DIBVSOQHNIXSDF-UHFFFAOYSA-N 0 3 391.273 1.791 20 10 GDCDHN CNS(=O)(=O)CCCN[C@@H](C)c1ccc(N2CCOCC2)cc1Cl ZINC000866458274 655944307 /nfs/dbraw/zinc/94/43/07/655944307.db2.gz ZRLSMOIYWLOCHS-ZDUSSCGKSA-N 0 3 375.922 1.767 20 10 GDCDHN COc1cc(Br)cc(C[NH2+]C2CCC3(CC2)NC(=O)NC3=O)c1[O-] ZINC000375745912 532182028 /nfs/dbraw/zinc/18/20/28/532182028.db2.gz SBBXLGKHKDPPJS-UHFFFAOYSA-N 0 3 398.257 1.774 20 10 GDCDHN CCN(Cc1cc(Br)ccc1O)C(=O)[C@H]1CN2CCN1CCC2 ZINC000371309620 645734137 /nfs/dbraw/zinc/73/41/37/645734137.db2.gz YYXCNYRVTPNHFN-OAHLLOKOSA-N 0 3 382.302 1.893 20 10 GDCDHN Cc1cc(Br)cc([C@@H](C)[NH2+]CCNS(=O)(=O)NC(C)C)c1[O-] ZINC000760045735 655100235 /nfs/dbraw/zinc/10/02/35/655100235.db2.gz IUPCXQLPQFBEQM-LLVKDONJSA-N 0 3 394.335 1.946 20 10 GDCDHN COc1cc(Br)cc(C[NH2+]C[C@]23COC(=O)N2CCOC3)c1[O-] ZINC000865769411 655926123 /nfs/dbraw/zinc/92/61/23/655926123.db2.gz WCFYKMDNBRNHHK-HNNXBMFYSA-N 0 3 387.230 1.474 20 10 GDCDHN O=C1O[C@H]2C[NH2+]C[C@H]2N1[C@@H]1CCN(Cc2cccc(Br)c2[O-])C1 ZINC000872254484 656321762 /nfs/dbraw/zinc/32/17/62/656321762.db2.gz FNOSALFZSQCJTA-BNOWGMLFSA-N 0 3 382.258 1.522 20 10 GDCDHN CCN(Cc1cc(Br)ccc1O)S(=O)(=O)N1CCNCC1 ZINC000923622962 656577856 /nfs/dbraw/zinc/57/78/56/656577856.db2.gz UZAVVAPBTXYMKC-UHFFFAOYSA-N 0 3 378.292 1.127 20 10 GDCDHN CCN(CC)c1ccc(C[NH2+]C[C@@H]2CNc3c(-c4nnn[n-]4)cnn3C2)cc1F ZINC000736531737 598561471 /nfs/dbraw/zinc/56/14/71/598561471.db2.gz JOTUBPJSRBSDBZ-CQSZACIVSA-N 0 3 399.478 1.880 20 10 GDCDHN CCN(CC)c1ccc(C[NH2+]C[C@@H]2CNc3c(-c4nn[n-]n4)cnn3C2)cc1F ZINC000736531737 598561473 /nfs/dbraw/zinc/56/14/73/598561473.db2.gz JOTUBPJSRBSDBZ-CQSZACIVSA-N 0 3 399.478 1.880 20 10 GDCDHN CCN(Cc1cc(Br)ccc1O)C(=O)[C@@H]1CN2CCN1CCC2 ZINC000371309619 645733906 /nfs/dbraw/zinc/73/39/06/645733906.db2.gz YYXCNYRVTPNHFN-HNNXBMFYSA-N 0 3 382.302 1.893 20 10 GDCDHN Cc1cc(Br)cc(C[NH2+]CCCN2CCCS2(=O)=O)c1[O-] ZINC000776173811 654684257 /nfs/dbraw/zinc/68/42/57/654684257.db2.gz NTVXAEZPBRZMEB-UHFFFAOYSA-N 0 3 377.304 1.978 20 10 GDCDHN CN1CCN(CCCCNC(=O)NCc2cc(Br)ccc2O)CC1 ZINC000804912262 655002924 /nfs/dbraw/zinc/00/29/24/655002924.db2.gz SSPOCJCISCGBMR-UHFFFAOYSA-N 0 3 399.333 1.982 20 10 GDCDHN COc1cc(Br)cc([C@@H](C)NCCS(=O)(=O)N(C)C)c1O ZINC000848551293 655496449 /nfs/dbraw/zinc/49/64/49/655496449.db2.gz ITOJRUSHVLQJBS-SECBINFHSA-N 0 3 381.292 1.705 20 10 GDCDHN COc1cc(Br)cc([C@@H](C)[NH2+]CCS(=O)(=O)N(C)C)c1[O-] ZINC000848551293 655496450 /nfs/dbraw/zinc/49/64/50/655496450.db2.gz ITOJRUSHVLQJBS-SECBINFHSA-N 0 3 381.292 1.705 20 10 GDCDHN CN(C)[C@@]1(CNC(=O)C(=O)NCCCSc2nccs2)CCSC1 ZINC000788248097 654988201 /nfs/dbraw/zinc/98/82/01/654988201.db2.gz WIYLQNDRKZZMNM-OAHLLOKOSA-N 0 3 388.584 1.295 20 10 GDCDHN COC(=O)c1cn(CC[NH2+]Cc2cc(Br)cc(OC)c2[O-])nn1 ZINC000790614319 655052315 /nfs/dbraw/zinc/05/23/15/655052315.db2.gz PWGRRDHYGCSVRD-UHFFFAOYSA-N 0 3 385.218 1.331 20 10 GDCDHN COc1cc(Br)cc([C@@H](C)[NH2+]CCNC(=O)c2ccn[nH]2)c1[O-] ZINC000848545277 655496431 /nfs/dbraw/zinc/49/64/31/655496431.db2.gz UNEIKHJKNCZNMZ-SECBINFHSA-N 0 3 383.246 1.967 20 10 GDCDHN Cc1cc(Br)cc(CN2CCC[C@@H](N3CCNCC3=O)C2)c1O ZINC000843063973 655387911 /nfs/dbraw/zinc/38/79/11/655387911.db2.gz CYJVTLYXTKQPQI-OAHLLOKOSA-N 0 3 382.302 1.859 20 10 GDCDHN COc1cc(Br)cc([C@H](C)[NH2+]C[C@]2(O)CCS(=O)(=O)C2)c1[O-] ZINC000848553961 655496628 /nfs/dbraw/zinc/49/66/28/655496628.db2.gz OWDJNIPIAWVECL-LKFCYVNXSA-N 0 3 394.287 1.364 20 10 GDCDHN O=C1CC[C@H]([NH+]2CCN(Cc3c([O-])cccc3Br)CC2)CCN1 ZINC000862388071 655845687 /nfs/dbraw/zinc/84/56/87/655845687.db2.gz WKEHJVBMXACUES-ZDUSSCGKSA-N 0 3 382.302 1.941 20 10 GDCDHN O=C1O[C@H]2C[NH2+]C[C@H]2N1C1CCN(Cc2cccc(Br)c2[O-])CC1 ZINC000863641841 655878076 /nfs/dbraw/zinc/87/80/76/655878076.db2.gz CWULLFLRYZDCCE-CABCVRRESA-N 0 3 396.285 1.912 20 10 GDCDHN COc1cc(Br)cc(C[NH2+]C[C@@]23COC(=O)N2CCOC3)c1[O-] ZINC000865769412 655926114 /nfs/dbraw/zinc/92/61/14/655926114.db2.gz WCFYKMDNBRNHHK-OAHLLOKOSA-N 0 3 387.230 1.474 20 10 GDCDHN Cc1cc(Br)c([O-])c(CN2CC[C@@H](N3C(=O)O[C@H]4C[NH2+]C[C@H]43)C2)c1 ZINC000872256548 656321821 /nfs/dbraw/zinc/32/18/21/656321821.db2.gz WJDFTXWQSSUKAU-YUELXQCFSA-N 0 3 396.285 1.830 20 10 GDCDHN Cc1cc(Br)cc([C@@H](C)[NH2+]CC[C@H]2CNCCS2(=O)=O)c1[O-] ZINC000925789543 656719707 /nfs/dbraw/zinc/71/97/07/656719707.db2.gz VYLKPVGWLFXREK-YPMHNXCESA-N 0 3 391.331 1.890 20 10 GDCDHN COc1ccc(N2CCC(NCCS(=O)(=O)N=S(C)(C)=O)CC2)cc1 ZINC000903230099 659308222 /nfs/dbraw/zinc/30/82/22/659308222.db2.gz VIPNLZHRPXPJFU-UHFFFAOYSA-N 0 3 389.543 1.311 20 10 GDCDHN C[C@@H](CN1CCC[C@@H](C)C1)NC(=O)C(=O)NCCCSc1nccs1 ZINC000793901620 655126648 /nfs/dbraw/zinc/12/66/48/655126648.db2.gz MZEMJGFLDIVTDJ-KGLIPLIRSA-N 0 3 384.571 1.978 20 10 GDCDHN COc1cc(Br)cc([C@@H](C)[NH2+]CCCn2cc(CO)nn2)c1[O-] ZINC000848550476 655496420 /nfs/dbraw/zinc/49/64/20/655496420.db2.gz NQCWLXRIJSFTJQ-SNVBAGLBSA-N 0 3 385.262 1.988 20 10 GDCDHN COc1cc(Br)cc([C@@H](C)[NH2+]C[C@@]2(O)CCS(=O)(=O)C2)c1[O-] ZINC000848553963 655496575 /nfs/dbraw/zinc/49/65/75/655496575.db2.gz OWDJNIPIAWVECL-OTYXRUKQSA-N 0 3 394.287 1.364 20 10 GDCDHN Cc1cc(Br)cc(C[NH+]2CCC3(CC2)C[C@H](O)CNC3=O)c1[O-] ZINC000897041609 658820361 /nfs/dbraw/zinc/82/03/61/658820361.db2.gz KBSIMUUWNNOUBC-AWEZNQCLSA-N 0 3 383.286 1.926 20 10 GDCDHN C[N@@H+](Cc1ccc(N2CCOCC2)cc1)C[C@@H](O)c1ccc(-c2nn[n-]n2)cc1 ZINC000821610990 606883278 /nfs/dbraw/zinc/88/32/78/606883278.db2.gz MUBZOTDBLIRAPL-HXUWFJFHSA-N 0 3 394.479 1.869 20 10 GDCDHN C[N@H+](Cc1ccc(N2CCOCC2)cc1)C[C@@H](O)c1ccc(-c2nn[n-]n2)cc1 ZINC000821610990 606883279 /nfs/dbraw/zinc/88/32/79/606883279.db2.gz MUBZOTDBLIRAPL-HXUWFJFHSA-N 0 3 394.479 1.869 20 10 GDCDHN COc1cc(Br)cc(C[NH2+]CCCN2CCCS2(=O)=O)c1[O-] ZINC000776173972 654684289 /nfs/dbraw/zinc/68/42/89/654684289.db2.gz SCQHYKVKMZWQDX-UHFFFAOYSA-N 0 3 393.303 1.679 20 10 GDCDHN Cc1cc(Br)cc(C[NH2+]C[C@@]23COCCN2C(=O)COC3)c1[O-] ZINC000877733882 656689707 /nfs/dbraw/zinc/68/97/07/656689707.db2.gz ZXEUGKUCTNOMER-INIZCTEOSA-N 0 3 385.258 1.181 20 10 GDCDHN CC[N@@H+](Cc1cc(Br)ccc1[O-])C[C@H](O)CN(C)CCOC ZINC000846808948 655461136 /nfs/dbraw/zinc/46/11/36/655461136.db2.gz VWNXPKRSWCLXGR-OAHLLOKOSA-N 0 3 375.307 1.916 20 10 GDCDHN CC[N@H+](Cc1cc(Br)ccc1[O-])C[C@H](O)CN(C)CCOC ZINC000846808948 655461138 /nfs/dbraw/zinc/46/11/38/655461138.db2.gz VWNXPKRSWCLXGR-OAHLLOKOSA-N 0 3 375.307 1.916 20 10 GDCDHN CN(C)c1ccc([C@@H](CNC(=O)N2CCN(C)C[C@@H](C(=O)[O-])C2)[NH+](C)C)cc1 ZINC001598606908 993678795 /nfs/dbraw/zinc/67/87/95/993678795.db2.gz LOFUXUYVCKXMOG-SJLPKXTDSA-N 0 3 391.516 1.013 20 10 GDCDHN Cc1cc(Br)cc(C[NH2+]CCNS(=O)(=O)NC(C)C)c1[O-] ZINC000763478390 655195674 /nfs/dbraw/zinc/19/56/74/655195674.db2.gz ZXWJMOHVUMAACE-UHFFFAOYSA-N 0 3 380.308 1.385 20 10 GDCDHN Cc1cc(Br)cc(CN2CCC(n3cc(C(N)=O)nn3)CC2)c1O ZINC000862483910 655846854 /nfs/dbraw/zinc/84/68/54/655846854.db2.gz XLHFJCBISCQPPY-UHFFFAOYSA-N 0 3 394.273 1.991 20 10 GDCDHN Cc1cc(Br)cc(CN2CCC3(CC2)NC(=O)N(C)C3=O)c1O ZINC000289574106 532328412 /nfs/dbraw/zinc/32/84/12/532328412.db2.gz ZZMJPGHPADHWIC-UHFFFAOYSA-N 0 3 382.258 1.979 20 10 GDCDHN Cc1cc(Br)cc(C[NH2+]CCCCn2cc(C(N)=O)nn2)c1[O-] ZINC000840978576 655306508 /nfs/dbraw/zinc/30/65/08/655306508.db2.gz TUKWFMWOZRWOEE-UHFFFAOYSA-N 0 3 382.262 1.724 20 10 GDCDHN c1csc(SCCC[NH2+]C[C@@H]2CNc3c(-c4nnn[n-]4)cnn3C2)n1 ZINC000823815627 606474696 /nfs/dbraw/zinc/47/46/96/606474696.db2.gz GWDONINTCFKYQE-SNVBAGLBSA-N 0 3 377.503 1.333 20 10 GDCDHN c1csc(SCCC[NH2+]C[C@@H]2CNc3c(-c4nn[n-]n4)cnn3C2)n1 ZINC000823815627 606474697 /nfs/dbraw/zinc/47/46/97/606474697.db2.gz GWDONINTCFKYQE-SNVBAGLBSA-N 0 3 377.503 1.333 20 10 GDCDHN O=C(CN1CCCC1)N1CCN(Cc2cc(Br)ccc2O)CC1 ZINC000093046371 644591771 /nfs/dbraw/zinc/59/17/71/644591771.db2.gz QNCLOODGKULDFV-UHFFFAOYSA-N 0 3 382.302 1.895 20 10 GDCDHN C[C@H](CNC(=O)C(=O)NCCCSc1nccs1)N1CCC[C@@H](C)C1 ZINC000806280739 655062557 /nfs/dbraw/zinc/06/25/57/655062557.db2.gz TUCRNMUUHFGZKM-ZIAGYGMSSA-N 0 3 384.571 1.978 20 10 GDCDHN CSC1(CNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC[NH+](C)CC1 ZINC000812254961 655209901 /nfs/dbraw/zinc/20/99/01/655209901.db2.gz ASMXFQHJJUSBOE-UHFFFAOYSA-N 0 3 387.527 1.321 20 10 GDCDHN CN(C)c1cc(F)c(CNC2CCN(CCS(C)(=O)=O)CC2)cc1F ZINC000858133580 655744768 /nfs/dbraw/zinc/74/47/68/655744768.db2.gz YGJVDUZAUVQMDP-UHFFFAOYSA-N 0 3 375.485 1.629 20 10 GDCDHN CC[N@@H+](Cc1cc(Br)ccc1[O-])C[C@@H](O)CN(C)CCOC ZINC000846808947 655461061 /nfs/dbraw/zinc/46/10/61/655461061.db2.gz VWNXPKRSWCLXGR-HNNXBMFYSA-N 0 3 375.307 1.916 20 10 GDCDHN CC[N@H+](Cc1cc(Br)ccc1[O-])C[C@@H](O)CN(C)CCOC ZINC000846808947 655461063 /nfs/dbraw/zinc/46/10/63/655461063.db2.gz VWNXPKRSWCLXGR-HNNXBMFYSA-N 0 3 375.307 1.916 20 10 GDCDHN COc1cc(Br)cc([C@H](C)[NH2+][C@@H]2CCN(S(C)(=O)=O)C2)c1[O-] ZINC000848555645 655496780 /nfs/dbraw/zinc/49/67/80/655496780.db2.gz VPMRFKMXOYMGSW-GXSJLCMTSA-N 0 3 393.303 1.848 20 10 GDCDHN Cc1cc(Br)cc(C[N@H+]2C[C@@H](C)[C@H](CS(N)(=O)=O)C2)c1[O-] ZINC000897610345 658872852 /nfs/dbraw/zinc/87/28/52/658872852.db2.gz QIFMRGXIVRQYDV-PWSUYJOCSA-N 0 3 377.304 1.820 20 10 GDCDHN Cc1cc(Br)cc(C[N@@H+]2C[C@@H](C)[C@H](CS(N)(=O)=O)C2)c1[O-] ZINC000897610345 658872859 /nfs/dbraw/zinc/87/28/59/658872859.db2.gz QIFMRGXIVRQYDV-PWSUYJOCSA-N 0 3 377.304 1.820 20 10 GDCDHN c1cc(C[NH2+]C2CCN(c3ccc(-c4nnn[n-]4)cn3)CC2)cc2c1OCC2 ZINC000738421078 598467029 /nfs/dbraw/zinc/46/70/29/598467029.db2.gz OYZRBSWKSXACBA-UHFFFAOYSA-N 0 3 377.452 1.955 20 10 GDCDHN c1cc(C[NH2+]C2CCN(c3ccc(-c4nn[n-]n4)cn3)CC2)cc2c1OCC2 ZINC000738421078 598467030 /nfs/dbraw/zinc/46/70/30/598467030.db2.gz OYZRBSWKSXACBA-UHFFFAOYSA-N 0 3 377.452 1.955 20 10 GDCDHN COc1ccc(O)c([C@H](C)[NH2+]C[C@@H](O)COc2ccc(-c3nn[n-]n3)cc2)c1 ZINC000826210530 608502130 /nfs/dbraw/zinc/50/21/30/608502130.db2.gz VOJOYGKKAUHRME-GXTWGEPZSA-N 0 3 385.424 1.671 20 10 GDCDHN CN1CCCC(C)(C)[C@H]1CNC(=O)C(=O)NCCCSc1nccs1 ZINC000806282568 655062878 /nfs/dbraw/zinc/06/28/78/655062878.db2.gz MXLCUSLVKZPTNJ-CYBMUJFWSA-N 0 3 384.571 1.978 20 10 GDCDHN COc1ccc(O)c([C@@H](C)[NH2+]C[C@H](O)COc2ccc(-c3nn[n-]n3)cc2)c1 ZINC000826210532 608502350 /nfs/dbraw/zinc/50/23/50/608502350.db2.gz VOJOYGKKAUHRME-OCCSQVGLSA-N 0 3 385.424 1.671 20 10 GDCDHN c1cc(N2CCOCC2)ccc1C[NH2+]CCOc1ccc(-c2nn[n-]n2)cc1 ZINC000823757249 946477003 /nfs/dbraw/zinc/47/70/03/946477003.db2.gz MZXLLYIRSZGTTC-UHFFFAOYSA-N 0 3 380.452 1.872 20 10 GDCDHN C[C@@H](CNC(=O)C(=O)NCCCSc1nccs1)N1CCC[C@H](C)C1 ZINC000806280736 655062601 /nfs/dbraw/zinc/06/26/01/655062601.db2.gz TUCRNMUUHFGZKM-KBPBESRZSA-N 0 3 384.571 1.978 20 10 GDCDHN COc1cc(Br)cc(C[NH2+][C@@H]2CCN(S(C)(=O)=O)C2)c1[O-] ZINC000846033672 655445827 /nfs/dbraw/zinc/44/58/27/655445827.db2.gz LKVHHULQJYWAEV-LLVKDONJSA-N 0 3 379.276 1.287 20 10 GDCDHN CCNS(=O)(=O)CCN[C@H](C)c1cc(Br)cc(OC)c1O ZINC000848533539 655496268 /nfs/dbraw/zinc/49/62/68/655496268.db2.gz ITMMACKGSKCDKV-SECBINFHSA-N 0 3 381.292 1.753 20 10 GDCDHN CCNS(=O)(=O)CC[NH2+][C@H](C)c1cc(Br)cc(OC)c1[O-] ZINC000848533539 655496269 /nfs/dbraw/zinc/49/62/69/655496269.db2.gz ITMMACKGSKCDKV-SECBINFHSA-N 0 3 381.292 1.753 20 10 GDCDHN COc1cc(Br)cc(C[NH2+]C[C@@]2(OCCO)CCOC2)c1[O-] ZINC000850357967 655552891 /nfs/dbraw/zinc/55/28/91/655552891.db2.gz DFRKFTYXSHRFGU-HNNXBMFYSA-N 0 3 376.247 1.421 20 10 GDCDHN CN1CCCc2cc(C[NH2+]C[C@@H]3CNc4c(-c5nnn[n-]5)cnn4C3)ccc21 ZINC000736858392 598527769 /nfs/dbraw/zinc/52/77/69/598527769.db2.gz YYCCBOWAGKXREA-CQSZACIVSA-N 0 3 379.472 1.277 20 10 GDCDHN CN1CCCc2cc(C[NH2+]C[C@@H]3CNc4c(-c5nn[n-]n5)cnn4C3)ccc21 ZINC000736858392 598527770 /nfs/dbraw/zinc/52/77/70/598527770.db2.gz YYCCBOWAGKXREA-CQSZACIVSA-N 0 3 379.472 1.277 20 10 GDCDHN Cc1cc(Br)cc(CN2CCC[C@H](N3CCNCC3=O)C2)c1O ZINC000843063972 655387791 /nfs/dbraw/zinc/38/77/91/655387791.db2.gz CYJVTLYXTKQPQI-HNNXBMFYSA-N 0 3 382.302 1.859 20 10 GDCDHN O=S(=O)(C(F)F)N1CCC(C[NH2+]Cc2cc3c(cc2[O-])OCO3)CC1 ZINC000264793596 531201212 /nfs/dbraw/zinc/20/12/12/531201212.db2.gz CSSLMIMMUANZEC-UHFFFAOYSA-N 0 3 378.397 1.475 20 10 GDCDHN Cc1cc(Br)cc([C@@H](C)[NH2+]C[C@@]2(O)CCS(=O)(=O)C2)c1[O-] ZINC000296508144 531698342 /nfs/dbraw/zinc/69/83/42/531698342.db2.gz PIZBQJJZLPJDDI-YGRLFVJLSA-N 0 3 378.288 1.663 20 10 GDCDHN COc1cc(Cl)cc(C[NH2+][C@@H]2CCO[C@]3(CCS(=O)(=O)C3)C2)c1[O-] ZINC000275229473 532278870 /nfs/dbraw/zinc/27/88/70/532278870.db2.gz JEXNZDNMLLAZCK-CZUORRHYSA-N 0 3 375.874 1.880 20 10 GDCDHN COc1cc(Cl)cc(C[NH2+][C@H]2CCO[C@]3(CCS(=O)(=O)C3)C2)c1[O-] ZINC000275229488 532279021 /nfs/dbraw/zinc/27/90/21/532279021.db2.gz JEXNZDNMLLAZCK-XJKSGUPXSA-N 0 3 375.874 1.880 20 10 GDCDHN COc1cc(Br)cc(CN(CCN(C)C)CC(=O)N(C)C)c1O ZINC000827157840 655506740 /nfs/dbraw/zinc/50/67/40/655506740.db2.gz JBKZEHTWOAIEAK-UHFFFAOYSA-N 0 3 388.306 1.615 20 10 GDCDHN COc1cc(Br)cc([C@@H](C)[NH2+]C[C@@]2(OCCO)CCOC2)c1[O-] ZINC000850510147 655556998 /nfs/dbraw/zinc/55/69/98/655556998.db2.gz VKZYRHMJLYVJFX-BZNIZROVSA-N 0 3 390.274 1.982 20 10 GDCDHN