smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000002012356 296202562 /nfs/dbraw/zinc/20/25/62/296202562.db2.gz LOGFVTREOLYCPF-KXNHARMFSA-N 1 0 344.412 -1.616 10 0 EAAERO CC(=O)N[C@@H](CC(N)=O)C(=O)NC(=O)C[NH2+]CCc1ccccc1 ZINC000003644391 685121100 /nfs/dbraw/zinc/12/11/00/685121100.db2.gz LMDNARFYJDOGJO-ZDUSSCGKSA-N 1 0 334.376 -1.158 10 0 EAAERO CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000003779043 210074667 /nfs/dbraw/zinc/07/46/67/210074667.db2.gz XUDRHBPSPAPDJP-SRVKXCTJSA-N 1 0 346.428 -1.465 10 0 EAAERO NC(=O)c1ncn([C@@H]2O[C@H](C[NH2+]Cc3ccccc3)[C@@H](O)[C@H]2O)c1N ZINC000003806739 686406253 /nfs/dbraw/zinc/40/62/53/686406253.db2.gz LECUGLHMNZTZQB-XNIJJKJLSA-N 1 0 347.375 -1.027 10 0 EAAERO Nc1ncnc2c1c(Br)nn2[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O ZINC000003807813 210074744 /nfs/dbraw/zinc/07/47/44/210074744.db2.gz LTTBFVDMHCIDPM-BHBWVORQSA-N 1 0 345.157 -1.251 10 0 in-vivo EAAERO [NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000004261917 374241621 /nfs/dbraw/zinc/24/16/21/374241621.db2.gz XKIYNCLILDLGRS-QWRGUYRKSA-N 1 0 340.384 -1.906 10 0 EAAERO NC(=O)c1ncn([C@H]2O[C@@H](C[NH2+]Cc3ccccc3)[C@H](O)[C@@H]2O)c1N ZINC000004626807 685113160 /nfs/dbraw/zinc/11/31/60/685113160.db2.gz LECUGLHMNZTZQB-SDPXSBNPSA-N 1 0 347.375 -1.027 10 0 EAAERO C[C@H]([NH3+])C(=O)N[C@H]1[C@@H](O)[C@@H](n2cnc3c2ncnc3N)O[C@H]1CO ZINC000004824644 685178340 /nfs/dbraw/zinc/17/83/40/685178340.db2.gz SKXOPKYAXLQBIG-PMYJPLFNSA-N 1 0 337.340 -2.509 10 0 EAAERO C[C@@H](O)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000004899896 686417204 /nfs/dbraw/zinc/41/72/04/686417204.db2.gz GFRIEEKFXOVPIR-RHYQMDGZSA-N 1 0 344.412 -1.616 10 0 EAAERO [NH3+]CCCC[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-] ZINC000005116876 685460643 /nfs/dbraw/zinc/46/06/43/685460643.db2.gz NQKRILCJYCASDV-QWRGUYRKSA-N 1 0 340.384 -1.906 10 0 EAAERO [NH3+]CCCC[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000005116892 210392843 /nfs/dbraw/zinc/39/28/43/210392843.db2.gz IUKIDFVOUHZRAK-QWRGUYRKSA-N 1 0 340.384 -1.906 10 0 EAAERO Nc1nc2c(c(=O)[nH]1)n(CCF)c[n+]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000005117696 685158195 /nfs/dbraw/zinc/15/81/95/685158195.db2.gz IIFQGTQYQITBAW-IOSLPCCCSA-O 1 0 330.296 -2.825 10 0 EAAERO C[C@H](O)[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000005274029 686420054 /nfs/dbraw/zinc/42/00/54/686420054.db2.gz IQPWNQRRAJHOKV-XKNYDFJKSA-N 1 0 334.373 -3.130 10 0 EAAERO C[C@H](NC(=O)[C@H](O)[C@H]([NH3+])CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000006020050 201361674 /nfs/dbraw/zinc/36/16/74/201361674.db2.gz IAYJIYWFNDOCOF-WHOHXGKFSA-N 1 0 344.412 -1.616 10 0 EAAERO CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(OC)[C@]3(O)O[C@@H]21 ZINC000006030584 560204569 /nfs/dbraw/zinc/20/45/69/560204569.db2.gz JXUOVTMVWNHOAJ-XLBYJKOOSA-N 1 0 346.380 -2.355 10 0 in-vitro EAAERO C[C@@H](O)[C@H]([NH3+])C(=O)N[C@H](CC#CC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000006036906 685121199 /nfs/dbraw/zinc/12/11/99/685121199.db2.gz ANXYVYKBGQLINJ-WYUUTHIRSA-N 1 0 340.380 -2.393 10 0 EAAERO NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCC[NH2+]1 ZINC000006092919 685461692 /nfs/dbraw/zinc/46/16/92/685461692.db2.gz RROWGLVTQPWNAI-STQMWFEESA-N 1 0 334.376 -1.227 10 0 EAAERO [NH3+][C@@H]1C[C@@H](n2cc(Br)c(=O)[nH]c2=O)O[C@@H]1[C@H](O)CO ZINC000006523982 685199054 /nfs/dbraw/zinc/19/90/54/685199054.db2.gz NEWXDJSLWWVNAR-NGJRWZKOSA-N 1 0 336.142 -1.733 10 0 EAAERO CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1NC(=O)CCCCC[NH3+] ZINC000006614440 278151760 /nfs/dbraw/zinc/15/17/60/278151760.db2.gz NLQMXQHRYQBRAG-OMRNGCIESA-N 1 0 333.385 -2.435 10 0 EAAERO CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1NC(=O)CCCCC[NH3+] ZINC000006614447 278151213 /nfs/dbraw/zinc/15/12/13/278151213.db2.gz NLQMXQHRYQBRAG-RBQFQAMWSA-N 1 0 333.385 -2.435 10 0 EAAERO CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1NC(=O)CCCCC[NH3+] ZINC000006614494 210662383 /nfs/dbraw/zinc/66/23/83/210662383.db2.gz NLQMXQHRYQBRAG-HNGSFYKJSA-N 1 0 333.385 -2.435 10 0 EAAERO CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1NC(=O)CCCCC[NH3+] ZINC000006614498 278182296 /nfs/dbraw/zinc/18/22/96/278182296.db2.gz NLQMXQHRYQBRAG-RORMEEMCSA-N 1 0 333.385 -2.435 10 0 EAAERO Cn1c2nc3scc(CN(CCO)CCO)n3c2c(=O)[nH]c1=O ZINC000006668095 374895787 /nfs/dbraw/zinc/89/57/87/374895787.db2.gz AVLYEWBJKYLUHM-UHFFFAOYSA-N 1 0 339.377 -1.277 10 0 EAAERO C[NH2+]Cc1cn(C[C@H]2O[C@@H](CC(=O)NC3CC3)[C@H](O)[C@@H]2O)nn1 ZINC000008643728 375237333 /nfs/dbraw/zinc/23/73/33/375237333.db2.gz JFPTXWYUBMOKES-UZGDPCLZSA-N 1 0 325.369 -1.845 10 0 EAAERO C[NH+](C)CCNC(=O)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000009910067 685444051 /nfs/dbraw/zinc/44/40/51/685444051.db2.gz XKXVPXBENDWFMD-UHFFFAOYSA-N 1 0 342.421 -1.330 10 0 EAAERO Nc1ncnc2c1nc(NCC[NH3+])n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000012318070 685761095 /nfs/dbraw/zinc/76/10/95/685761095.db2.gz YGOKNGZQSZCCMB-ICQCTTRCSA-N 1 0 325.329 -2.609 10 0 EAAERO C[C@H](NC(=O)[C@H](C)NC(=O)[C@H]([NH3+])CCC[C@H]([NH3+])C(N)=O)C(=O)[O-] ZINC000013309708 685198413 /nfs/dbraw/zinc/19/84/13/685198413.db2.gz JPUODCQOVNYKMH-XSPKLOCKSA-N 1 0 331.373 -2.609 10 0 EAAERO NC(=[NH2+])NCCC[C@H]([NH2+]C[C@]1(O)OC[C@H](O)[C@H](O)[C@@H]1O)C(=O)[O-] ZINC000013372510 303219944 /nfs/dbraw/zinc/21/99/44/303219944.db2.gz DLFIWFDONDYZKI-YDPONJNUSA-N 1 0 336.345 -3.906 10 0 endogenous,in-man EAAERO CC(C)[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-] ZINC000013540621 201366098 /nfs/dbraw/zinc/36/60/98/201366098.db2.gz VYZBPPBKFCHCIS-WPRPVWTQSA-N 1 0 330.389 -2.081 10 0 EAAERO Nc1ncnc2c1nc(NCCC[NH3+])n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013544573 685183906 /nfs/dbraw/zinc/18/39/06/685183906.db2.gz UKCSNXGPIOPLGS-WOUKDFQISA-N 1 0 339.356 -2.219 10 0 EAAERO Nc1ncnc2c1nc(NCCC[NH3+])n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000013544575 685054076 /nfs/dbraw/zinc/05/40/76/685054076.db2.gz UKCSNXGPIOPLGS-IQEPQDSISA-N 1 0 339.356 -2.219 10 0 EAAERO [NH3+]CCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013834716 685055458 /nfs/dbraw/zinc/05/54/58/685055458.db2.gz JZYJGLYAZHFZKM-IDTAVKCVSA-N 1 0 338.368 -1.411 10 0 EAAERO C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCC[C@@H]([NH3+])C(N)=O)C(=O)[O-] ZINC000014415882 685121157 /nfs/dbraw/zinc/12/11/57/685121157.db2.gz JPUODCQOVNYKMH-MAUMQABQSA-N 1 0 331.373 -2.609 10 0 EAAERO CC(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(N)=O ZINC000015721734 374722991 /nfs/dbraw/zinc/72/29/91/374722991.db2.gz KZGGGXCZHOKQED-QMMMGPOBSA-N 1 0 329.361 -3.528 10 0 EAAERO [NH2+]=C(NO)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(NO)c12 ZINC000016978388 685560372 /nfs/dbraw/zinc/56/03/72/685560372.db2.gz VDRNYDUPTSTUEE-GVYNHYCVSA-N 1 0 340.296 -1.852 10 0 EAAERO Nc1ncnc2c1c(C1=[NH+]CCCN1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000016980932 685560248 /nfs/dbraw/zinc/56/02/48/685560248.db2.gz MYVVSHFOJVHOSD-XEMYVYNMSA-N 1 0 348.363 -1.635 10 0 EAAERO [NH3+]CCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000016982864 685560458 /nfs/dbraw/zinc/56/04/58/685560458.db2.gz JZYJGLYAZHFZKM-GCDPNZCJSA-N 1 0 338.368 -1.411 10 0 EAAERO NS(=O)(=O)c1ccc(CNS(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000021008519 685124729 /nfs/dbraw/zinc/12/47/29/685124729.db2.gz SXWGEJANCZLPJM-UHFFFAOYSA-N 1 0 334.423 -1.426 10 0 EAAERO CC(C)[C@H]([NH3+])C(=O)OCCOCN1C=N[C@H]2C(=O)N=C(N)N[C@@H]21 ZINC000021981401 212267340 /nfs/dbraw/zinc/26/73/40/212267340.db2.gz AMFGIQFQDPLLDE-IVZWLZJFSA-N 1 0 326.357 -2.030 10 0 EAAERO CC(C)[C@H]([NH3+])C(=O)OCCOCN1C=N[C@@H]2C(=O)N=C(N)N[C@@H]21 ZINC000021981404 202076767 /nfs/dbraw/zinc/07/67/67/202076767.db2.gz AMFGIQFQDPLLDE-LPEHRKFASA-N 1 0 326.357 -2.030 10 0 EAAERO O=NN1CC[C@H](c2ccc[n+]([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)C1 ZINC000022065300 685058387 /nfs/dbraw/zinc/05/83/87/685058387.db2.gz OCNZLIFSRNUVQC-VRPMWHRCSA-N 1 0 340.356 -1.583 10 0 EAAERO C[NH+]1CCN(Cc2cn([C@@H]3C[C@H](O)[C@H](CO)O3)c(=O)[nH]c2=O)CC1 ZINC000022595762 685772187 /nfs/dbraw/zinc/77/21/87/685772187.db2.gz UMGYNIRTVAZTLI-AVGNSLFASA-N 1 0 340.380 -2.075 10 0 EAAERO C[NH+]1CCN(Cc2cn([C@@H]3C[C@@H](O)[C@H](CO)O3)c(=O)[nH]c2=O)CC1 ZINC000022595771 685772225 /nfs/dbraw/zinc/77/22/25/685772225.db2.gz UMGYNIRTVAZTLI-AGIUHOORSA-N 1 0 340.380 -2.075 10 0 EAAERO C[NH+]1CCN(Cc2cn([C@@H]3C[C@@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)CC1 ZINC000023477173 685073699 /nfs/dbraw/zinc/07/36/99/685073699.db2.gz UMGYNIRTVAZTLI-UPJWGTAASA-N 1 0 340.380 -2.075 10 0 EAAERO C[NH+]1CCN(Cc2cn([C@@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)CC1 ZINC000023477175 685073809 /nfs/dbraw/zinc/07/38/09/685073809.db2.gz UMGYNIRTVAZTLI-XQQFMLRXSA-N 1 0 340.380 -2.075 10 0 EAAERO Cn1c2ncn(CC[NH+]3CCC(C(N)=O)CC3)c2c(=O)n(C)c1=O ZINC000023699855 685091543 /nfs/dbraw/zinc/09/15/43/685091543.db2.gz OTMZZICCUCLFNI-UHFFFAOYSA-N 1 0 334.380 -1.369 10 0 EAAERO [NH3+]CCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000027407585 685602551 /nfs/dbraw/zinc/60/25/51/685602551.db2.gz JZYJGLYAZHFZKM-RTOGKPCTSA-N 1 0 338.368 -1.411 10 0 EAAERO CNC(=O)C1CC[NH+](CCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000029165110 685772998 /nfs/dbraw/zinc/77/29/98/685772998.db2.gz GEYAYVOMQTVIFJ-UHFFFAOYSA-N 1 0 348.407 -1.108 10 0 EAAERO Nc1nc2c(c(=O)[nH]1)n(C[C@@H](O)CO)c[n+]2[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000031416171 685774592 /nfs/dbraw/zinc/77/45/92/685774592.db2.gz SBYRSRSXEPLVHL-BZNPZCIMSA-O 1 0 342.332 -3.412 10 0 EAAERO Nc1nc2c(c(=O)[nH]1)n(C[C@H](O)CO)c[n+]2[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000031416175 685774935 /nfs/dbraw/zinc/77/49/35/685774935.db2.gz SBYRSRSXEPLVHL-RBXMUDONSA-O 1 0 342.332 -3.412 10 0 EAAERO [NH3+]CCCCCNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000031519880 685144257 /nfs/dbraw/zinc/14/42/57/685144257.db2.gz HYVCPVSIXTWHAK-OJAKKHQRSA-N 1 0 328.369 -1.604 10 0 EAAERO O=C(C[NH2+]CCc1c[nH]c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000031520166 685578046 /nfs/dbraw/zinc/57/80/46/685578046.db2.gz CKNYSJONUIBYCK-BZUAXINKSA-N 1 0 338.360 -1.350 10 0 EAAERO [NH3+]CCCC[C@H](C(=O)[O-])C(=O)N[C@H](Cc1c[nH]cn1)NC(=O)C[NH3+] ZINC000031538295 685050440 /nfs/dbraw/zinc/05/04/40/685050440.db2.gz HPPKCGVFBATKPA-WDEREUQCSA-N 1 0 340.384 -1.701 10 0 EAAERO C=CC(=O)N[C@H](O)[C@@H](O)NC(=O)CC[NH2+]CCN1CCNC1=O ZINC000033611116 685200285 /nfs/dbraw/zinc/20/02/85/685200285.db2.gz GODVJDLFOSJHED-VXGBXAGGSA-N 1 0 329.357 -2.954 10 0 EAAERO C=CC(=O)N[C@H](O)[C@H](O)NC(=O)CC[NH2+]CCN1CCNC1=O ZINC000033611117 685200166 /nfs/dbraw/zinc/20/01/66/685200166.db2.gz GODVJDLFOSJHED-NEPJUHHUSA-N 1 0 329.357 -2.954 10 0 EAAERO C=CC(=O)N[C@@H](O)[C@@H](O)NC(=O)CC[NH2+]CCN1CCNC1=O ZINC000033611118 685200012 /nfs/dbraw/zinc/20/00/12/685200012.db2.gz GODVJDLFOSJHED-NWDGAFQWSA-N 1 0 329.357 -2.954 10 0 EAAERO C=CC(=O)N[C@@H](O)[C@H](O)NC(=O)CC[NH2+]CCN1CCNC1=O ZINC000033611119 212956819 /nfs/dbraw/zinc/95/68/19/212956819.db2.gz GODVJDLFOSJHED-RYUDHWBXSA-N 1 0 329.357 -2.954 10 0 EAAERO CN(C)c1nc2c(c(=O)[nH]1)n(C)c[n+]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000033753203 202269479 /nfs/dbraw/zinc/26/94/79/202269479.db2.gz IYYIBFCJILKPCO-WOUKDFQISA-O 1 0 326.333 -2.773 10 0 EAAERO Cn1c2ncn(C[C@H](O)C[NH2+]Cc3cccnc3)c2c(=O)n(C)c1=O ZINC000033754981 685121813 /nfs/dbraw/zinc/12/18/13/685121813.db2.gz HKGXCEJNBLNQIH-GFCCVEGCSA-N 1 0 344.375 -1.021 10 0 EAAERO Cn1c2ncn(C[C@@H](O)C[NH2+]Cc3cccnc3)c2c(=O)n(C)c1=O ZINC000033754982 685121664 /nfs/dbraw/zinc/12/16/64/685121664.db2.gz HKGXCEJNBLNQIH-LBPRGKRZSA-N 1 0 344.375 -1.021 10 0 EAAERO Cn1c2ncn(CCN3CC[NH+](CCO)CC3)c2c(=O)n(C)c1=O ZINC000033756426 212963186 /nfs/dbraw/zinc/96/31/86/212963186.db2.gz DPYSXFBISVTISH-UHFFFAOYSA-N 1 0 336.396 -1.956 10 0 EAAERO CN(C[C@@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C1=[NH+]CCC1 ZINC000033877823 685121620 /nfs/dbraw/zinc/12/16/20/685121620.db2.gz DUBDQRDKEQRUHC-SNVBAGLBSA-N 1 0 334.380 -1.081 10 0 EAAERO CN(C[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C1=[NH+]CCC1 ZINC000033877824 685121859 /nfs/dbraw/zinc/12/18/59/685121859.db2.gz DUBDQRDKEQRUHC-JTQLQIEISA-N 1 0 334.380 -1.081 10 0 EAAERO CN[C@H]1NS(=O)(=O)N[C@@H]1N1CCc2nc(NC(N)=[NH2+])sc2C1 ZINC000033905813 685121829 /nfs/dbraw/zinc/12/18/29/685121829.db2.gz KEKFFTFOPQBVHK-JGVFFNPUSA-N 1 0 346.442 -1.884 10 0 EAAERO CN[C@@H]1NS(=O)(=O)N[C@@H]1N1CCc2nc(NC(N)=[NH2+])sc2C1 ZINC000033905815 685121564 /nfs/dbraw/zinc/12/15/64/685121564.db2.gz KEKFFTFOPQBVHK-HTQZYQBOSA-N 1 0 346.442 -1.884 10 0 EAAERO C[C@@H](O)[C@H]([NH3+])C(=O)N[C@H]1C[C@@H](O)CCNC(=O)/C=C\[C@H](C)NC1=O ZINC000033954289 685121653 /nfs/dbraw/zinc/12/16/53/685121653.db2.gz CCYLUFZEKWWUDT-KVNLEZKGSA-N 1 0 342.396 -2.489 10 0 EAAERO CSCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(=O)[O-] ZINC000033968789 685584913 /nfs/dbraw/zinc/58/49/13/685584913.db2.gz AXHNAGAYRGCDLG-UWVGGRQHSA-N 1 0 334.442 -1.119 10 0 EAAERO C[C@@H](O)[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000033993757 685584950 /nfs/dbraw/zinc/58/49/50/685584950.db2.gz YXTFLTJYLIAZQG-FJXKBIBVSA-N 1 0 332.361 -3.357 10 0 EAAERO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(=O)[O-] ZINC000033997054 685584961 /nfs/dbraw/zinc/58/49/61/685584961.db2.gz BNBBNGZZKQUWCD-IUCAKERBSA-N 1 0 328.373 -2.313 10 0 EAAERO CC(C)[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-] ZINC000034028714 685585303 /nfs/dbraw/zinc/58/53/03/685585303.db2.gz COYSIHFOCOMGCF-WPRPVWTQSA-N 1 0 330.389 -2.081 10 0 EAAERO C[C@H](O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000034317956 685121632 /nfs/dbraw/zinc/12/16/32/685121632.db2.gz LOGFVTREOLYCPF-YFKTTZPYSA-N 1 0 344.412 -1.616 10 0 EAAERO CC(=O)N[C@@H]1[C@H]([NH3+])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000035636173 374820980 /nfs/dbraw/zinc/82/09/80/374820980.db2.gz DKGKXBJJPLBTOQ-PDWCTOEPSA-N 1 0 346.336 -1.399 10 0 EAAERO CC(=O)N[C@@H]1[C@H]([NH3+])O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000035636175 278151158 /nfs/dbraw/zinc/15/11/58/278151158.db2.gz DKGKXBJJPLBTOQ-XHJNMGKDSA-N 1 0 346.336 -1.399 10 0 EAAERO CO[C@H]1C[NH2+]C[C@@H]1NS(=O)(=O)c1cccc(S(N)(=O)=O)c1 ZINC000036265168 685196608 /nfs/dbraw/zinc/19/66/08/685196608.db2.gz RIJZVRVRSCCHPV-QWRGUYRKSA-N 1 0 335.407 -1.401 10 0 EAAERO CO[C@H]1C[NH2+]C[C@H]1NS(=O)(=O)c1cccc(S(N)(=O)=O)c1 ZINC000036265169 685196687 /nfs/dbraw/zinc/19/66/87/685196687.db2.gz RIJZVRVRSCCHPV-MNOVXSKESA-N 1 0 335.407 -1.401 10 0 EAAERO CN([C@@H]1C[NH2+]C[C@H]1O)S(=O)(=O)c1cccc(S(N)(=O)=O)c1 ZINC000036266938 685196357 /nfs/dbraw/zinc/19/63/57/685196357.db2.gz XLDOGFXZYGBNMA-GHMZBOCLSA-N 1 0 335.407 -1.713 10 0 EAAERO O=S(=O)(NCCCN1CC[NH2+]CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000036300229 685196769 /nfs/dbraw/zinc/19/67/69/685196769.db2.gz MGOZHXMVWWOGLE-LLVKDONJSA-N 1 0 325.456 -1.612 10 0 EAAERO O=S(=O)(NCCCN1CC[NH2+]CC1)[C@H]1CCS(=O)(=O)C1 ZINC000036300230 685196438 /nfs/dbraw/zinc/19/64/38/685196438.db2.gz MGOZHXMVWWOGLE-NSHDSACASA-N 1 0 325.456 -1.612 10 0 EAAERO CS(=O)(=O)CC[C@H]([NH3+])C(=O)NC1CCN(S(C)(=O)=O)CC1 ZINC000036828528 685197550 /nfs/dbraw/zinc/19/75/50/685197550.db2.gz MCMLTCUHOOPXHC-JTQLQIEISA-N 1 0 341.455 -1.711 10 0 EAAERO CS(=O)(=O)CC[C@@H]([NH3+])C(=O)NC1CCN(S(C)(=O)=O)CC1 ZINC000036828529 685197078 /nfs/dbraw/zinc/19/70/78/685197078.db2.gz MCMLTCUHOOPXHC-SNVBAGLBSA-N 1 0 341.455 -1.711 10 0 EAAERO NC(=O)CN(C1CC[NH2+]CC1)S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000037542769 685593967 /nfs/dbraw/zinc/59/39/67/685593967.db2.gz SMGKKJSVQYUSDK-SNVBAGLBSA-N 1 0 339.439 -1.957 10 0 EAAERO NC(=O)CN(C1CC[NH2+]CC1)S(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000037542771 685594239 /nfs/dbraw/zinc/59/42/39/685594239.db2.gz SMGKKJSVQYUSDK-JTQLQIEISA-N 1 0 339.439 -1.957 10 0 EAAERO O=C(CNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1)N1CC[NH2+]CC1 ZINC000037716237 685594560 /nfs/dbraw/zinc/59/45/60/685594560.db2.gz FLJNLGMPMJKFCZ-SECBINFHSA-N 1 0 325.412 -2.475 10 0 EAAERO O=C(CNS(=O)(=O)[C@H]1CCS(=O)(=O)C1)N1CC[NH2+]CC1 ZINC000037716238 685595144 /nfs/dbraw/zinc/59/51/44/685595144.db2.gz FLJNLGMPMJKFCZ-VIFPVBQESA-N 1 0 325.412 -2.475 10 0 EAAERO CS(=O)(=O)CC[C@H]([NH3+])C(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000037802570 685594727 /nfs/dbraw/zinc/59/47/27/685594727.db2.gz MYHANXGYLAQVEP-VIFPVBQESA-N 1 0 327.428 -2.148 10 0 EAAERO CS(=O)(=O)CC[C@@H]([NH3+])C(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000037802571 685594931 /nfs/dbraw/zinc/59/49/31/685594931.db2.gz MYHANXGYLAQVEP-SECBINFHSA-N 1 0 327.428 -2.148 10 0 EAAERO CS(=O)(=O)CC[C@H]([NH3+])C(=O)N1CCC(NS(C)(=O)=O)CC1 ZINC000037805719 685594687 /nfs/dbraw/zinc/59/46/87/685594687.db2.gz AEHITISWPXYTAK-JTQLQIEISA-N 1 0 341.455 -1.711 10 0 EAAERO CS(=O)(=O)CC[C@@H]([NH3+])C(=O)N1CCC(NS(C)(=O)=O)CC1 ZINC000037805720 685594972 /nfs/dbraw/zinc/59/49/72/685594972.db2.gz AEHITISWPXYTAK-SNVBAGLBSA-N 1 0 341.455 -1.711 10 0 EAAERO CS(=O)(=O)CC[C@H]([NH3+])C(=O)N1CCC[C@H](NS(C)(=O)=O)C1 ZINC000037811551 685595178 /nfs/dbraw/zinc/59/51/78/685595178.db2.gz PEECFSDLYKQXCH-UWVGGRQHSA-N 1 0 341.455 -1.711 10 0 EAAERO CS(=O)(=O)CC[C@@H]([NH3+])C(=O)N1CCC[C@H](NS(C)(=O)=O)C1 ZINC000037811552 685594984 /nfs/dbraw/zinc/59/49/84/685594984.db2.gz PEECFSDLYKQXCH-VHSXEESVSA-N 1 0 341.455 -1.711 10 0 EAAERO CS(=O)(=O)CC[C@H]([NH3+])C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 ZINC000037811553 685594542 /nfs/dbraw/zinc/59/45/42/685594542.db2.gz PEECFSDLYKQXCH-ZJUUUORDSA-N 1 0 341.455 -1.711 10 0 EAAERO CS(=O)(=O)CC[C@@H]([NH3+])C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 ZINC000037811554 685595188 /nfs/dbraw/zinc/59/51/88/685595188.db2.gz PEECFSDLYKQXCH-NXEZZACHSA-N 1 0 341.455 -1.711 10 0 EAAERO Cc1[nH]c(=O)sc1S(=O)(=O)N(C)CC(=O)N1CC[NH2+]CC1 ZINC000038031288 213194285 /nfs/dbraw/zinc/19/42/85/213194285.db2.gz AJGUBKXERZUYJL-UHFFFAOYSA-N 1 0 334.423 -1.203 10 0 EAAERO CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000038031292 213193997 /nfs/dbraw/zinc/19/39/97/213193997.db2.gz XTMVFNQSUOQAHF-SNVBAGLBSA-N 1 0 339.439 -2.133 10 0 EAAERO CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000038031293 202090280 /nfs/dbraw/zinc/09/02/80/202090280.db2.gz XTMVFNQSUOQAHF-JTQLQIEISA-N 1 0 339.439 -2.133 10 0 EAAERO CCN(CCCNC(=O)[C@H]([NH3+])CCS(C)(=O)=O)S(C)(=O)=O ZINC000038035889 213194266 /nfs/dbraw/zinc/19/42/66/213194266.db2.gz JYTZMAIHHGOWMK-SNVBAGLBSA-N 1 0 343.471 -1.464 10 0 EAAERO CCN(CCCNC(=O)[C@@H]([NH3+])CCS(C)(=O)=O)S(C)(=O)=O ZINC000038035890 213193820 /nfs/dbraw/zinc/19/38/20/213193820.db2.gz JYTZMAIHHGOWMK-JTQLQIEISA-N 1 0 343.471 -1.464 10 0 EAAERO CS(=O)(=O)CC[C@H]([NH3+])C(=O)N1CCN(S(N)(=O)=O)CC1 ZINC000038101523 685594823 /nfs/dbraw/zinc/59/48/23/685594823.db2.gz MPNJXUWABLCQJH-QMMMGPOBSA-N 1 0 328.416 -2.904 10 0 EAAERO CS(=O)(=O)CC[C@@H]([NH3+])C(=O)N1CCN(S(N)(=O)=O)CC1 ZINC000038101524 685595097 /nfs/dbraw/zinc/59/50/97/685595097.db2.gz MPNJXUWABLCQJH-MRVPVSSYSA-N 1 0 328.416 -2.904 10 0 EAAERO NC(=O)CC[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000038329940 685092682 /nfs/dbraw/zinc/09/26/82/685092682.db2.gz XNKDCYABMBBEKN-IUCAKERBSA-N 1 0 331.373 -2.606 10 0 EAAERO OCC[NH+](CCO)CCOC[C@H](O)COCCOC[C@H](O)CO ZINC000038647402 685777005 /nfs/dbraw/zinc/77/70/05/685777005.db2.gz JWRVNBUIHXRZMZ-KGLIPLIRSA-N 1 0 341.401 -2.963 10 0 EAAERO OCC[NH+](CCO)CCOC[C@@H](O)COCCOC[C@H](O)CO ZINC000038647404 685776998 /nfs/dbraw/zinc/77/69/98/685776998.db2.gz JWRVNBUIHXRZMZ-ZIAGYGMSSA-N 1 0 341.401 -2.963 10 0 EAAERO OCC[NH+](CCO)CCOC[C@H](O)COCCOC[C@@H](O)CO ZINC000038647406 685776925 /nfs/dbraw/zinc/77/69/25/685776925.db2.gz JWRVNBUIHXRZMZ-KBPBESRZSA-N 1 0 341.401 -2.963 10 0 EAAERO OCC[NH+](CCO)CCOC[C@@H](O)COCCOC[C@@H](O)CO ZINC000038647408 685776954 /nfs/dbraw/zinc/77/69/54/685776954.db2.gz JWRVNBUIHXRZMZ-UONOGXRCSA-N 1 0 341.401 -2.963 10 0 EAAERO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1N[C@H](N)NC2=O ZINC000038664615 374557174 /nfs/dbraw/zinc/55/71/74/374557174.db2.gz WGALBDFTZHQWRM-SDBXPKJASA-N 1 0 326.357 -1.219 10 0 EAAERO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1N[C@@H](N)NC2=O ZINC000038664616 375234722 /nfs/dbraw/zinc/23/47/22/375234722.db2.gz WGALBDFTZHQWRM-ISVAXAHUSA-N 1 0 326.357 -1.219 10 0 EAAERO Nc1ncnc2c1nc(NCC[NH3+])n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000039158099 685777915 /nfs/dbraw/zinc/77/79/15/685777915.db2.gz YGOKNGZQSZCCMB-GZCUOZMLSA-N 1 0 325.329 -2.609 10 0 EAAERO CC(C)C[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000039796482 685101639 /nfs/dbraw/zinc/10/16/39/685101639.db2.gz BABSVXFGKFLIGW-UWVGGRQHSA-N 1 0 344.416 -1.691 10 0 EAAERO CC(C)C[C@@H]([NH3+])C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000039796483 685122512 /nfs/dbraw/zinc/12/25/12/685122512.db2.gz BABSVXFGKFLIGW-ZJUUUORDSA-N 1 0 344.416 -1.691 10 0 EAAERO NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000039798650 685122736 /nfs/dbraw/zinc/12/27/36/685122736.db2.gz ZATRYQNPUHGXCU-RKDXNWHRSA-N 1 0 328.373 -2.231 10 0 EAAERO NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000039798653 685122647 /nfs/dbraw/zinc/12/26/47/685122647.db2.gz ZATRYQNPUHGXCU-BDAKNGLRSA-N 1 0 328.373 -2.231 10 0 EAAERO CC(C)[C@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-] ZINC000039800117 685122680 /nfs/dbraw/zinc/12/26/80/685122680.db2.gz VYZBPPBKFCHCIS-SCZZXKLOSA-N 1 0 330.389 -2.081 10 0 EAAERO CC(C)[C@@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-] ZINC000039800120 685122605 /nfs/dbraw/zinc/12/26/05/685122605.db2.gz VYZBPPBKFCHCIS-PSASIEDQSA-N 1 0 330.389 -2.081 10 0 EAAERO CC(C)[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000039812145 685101584 /nfs/dbraw/zinc/10/15/84/685101584.db2.gz QTPQHINADBYBNA-DCAQKATOSA-N 1 0 332.401 -1.855 10 0 EAAERO CC(C)[C@H]([NH3+])C(=O)N[C@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000039812153 685122196 /nfs/dbraw/zinc/12/21/96/685122196.db2.gz QTPQHINADBYBNA-AXFHLTTASA-N 1 0 332.401 -1.855 10 0 EAAERO CC(C)[C@@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-] ZINC000039812354 685122070 /nfs/dbraw/zinc/12/20/70/685122070.db2.gz COYSIHFOCOMGCF-WCBMZHEXSA-N 1 0 330.389 -2.081 10 0 EAAERO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)NCC(=O)[O-] ZINC000039813977 685053591 /nfs/dbraw/zinc/05/35/91/685053591.db2.gz BNBBNGZZKQUWCD-BDAKNGLRSA-N 1 0 328.373 -2.313 10 0 EAAERO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)C[NH3+])C(=O)[O-] ZINC000039819007 685122084 /nfs/dbraw/zinc/12/20/84/685122084.db2.gz DWUKOTKSTDWGAE-NKWVEPMBSA-N 1 0 345.360 -3.862 10 0 EAAERO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)C[NH3+])C(=O)[O-] ZINC000039819012 685122095 /nfs/dbraw/zinc/12/20/95/685122095.db2.gz DWUKOTKSTDWGAE-RNFRBKRXSA-N 1 0 345.360 -3.862 10 0 EAAERO NC(=O)C[C@@H](NC(=O)[C@H]([NH3+])CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000039819489 685122640 /nfs/dbraw/zinc/12/26/40/685122640.db2.gz VGNYHOBZJKWRGI-HRDYMLBCSA-N 1 0 347.372 -3.635 10 0 EAAERO NC(=O)C[C@H](NC(=O)[C@H]([NH3+])CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000039819497 685122630 /nfs/dbraw/zinc/12/26/30/685122630.db2.gz VGNYHOBZJKWRGI-VGMNWLOBSA-N 1 0 347.372 -3.635 10 0 EAAERO NC(=[NH2+])NCCC[C@@H](NC(=O)C[NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000039820129 685122707 /nfs/dbraw/zinc/12/27/07/685122707.db2.gz VXKCPBPQEKKERH-RKDXNWHRSA-N 1 0 328.373 -2.231 10 0 EAAERO NC(=[NH2+])NCCC[C@@H](NC(=O)C[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000039820135 685122546 /nfs/dbraw/zinc/12/25/46/685122546.db2.gz VXKCPBPQEKKERH-BDAKNGLRSA-N 1 0 328.373 -2.231 10 0 EAAERO C[C@H](O)[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000039820450 685053845 /nfs/dbraw/zinc/05/38/45/685053845.db2.gz YXTFLTJYLIAZQG-ZKWXMUAHSA-N 1 0 332.361 -3.357 10 0 EAAERO NC(=O)CC[C@H](NC(=O)CNC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000039821079 685122821 /nfs/dbraw/zinc/12/28/21/685122821.db2.gz XNKDCYABMBBEKN-BDAKNGLRSA-N 1 0 331.373 -2.606 10 0 EAAERO NC(=O)CC[C@@H](NC(=O)CNC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000039821083 685122702 /nfs/dbraw/zinc/12/27/02/685122702.db2.gz XNKDCYABMBBEKN-DTWKUNHWSA-N 1 0 331.373 -2.606 10 0 EAAERO NC(=O)CC[C@@H](NC(=O)CNC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000039821087 685122522 /nfs/dbraw/zinc/12/25/22/685122522.db2.gz XNKDCYABMBBEKN-RKDXNWHRSA-N 1 0 331.373 -2.606 10 0 EAAERO [NH3+]CCCC[C@H](NC(=O)[C@H]([NH3+])Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000039821688 685124182 /nfs/dbraw/zinc/12/41/82/685124182.db2.gz XKIYNCLILDLGRS-MNOVXSKESA-N 1 0 340.384 -1.906 10 0 EAAERO [NH3+]CCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000039821693 685124129 /nfs/dbraw/zinc/12/41/29/685124129.db2.gz XKIYNCLILDLGRS-WDEREUQCSA-N 1 0 340.384 -1.906 10 0 EAAERO [NH3+]CCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000039821696 685124005 /nfs/dbraw/zinc/12/40/05/685124005.db2.gz XKIYNCLILDLGRS-GHMZBOCLSA-N 1 0 340.384 -1.906 10 0 EAAERO CSCC[C@@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(=O)[O-] ZINC000039823400 685122621 /nfs/dbraw/zinc/12/26/21/685122621.db2.gz AXHNAGAYRGCDLG-ZJUUUORDSA-N 1 0 334.442 -1.119 10 0 EAAERO CSCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)NCC(=O)[O-] ZINC000039823401 685122602 /nfs/dbraw/zinc/12/26/02/685122602.db2.gz AXHNAGAYRGCDLG-VHSXEESVSA-N 1 0 334.442 -1.119 10 0 EAAERO CSCC[C@@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)NCC(=O)[O-] ZINC000039823402 685122482 /nfs/dbraw/zinc/12/24/82/685122482.db2.gz AXHNAGAYRGCDLG-NXEZZACHSA-N 1 0 334.442 -1.119 10 0 EAAERO NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000039829568 685052596 /nfs/dbraw/zinc/05/25/96/685052596.db2.gz ZATRYQNPUHGXCU-DTWKUNHWSA-N 1 0 328.373 -2.231 10 0 EAAERO CC(C)[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](C)C(=O)[O-] ZINC000039831853 685778719 /nfs/dbraw/zinc/77/87/19/685778719.db2.gz KEZVOBAKAXHMOF-GUBZILKMSA-N 1 0 344.416 -1.693 10 0 EAAERO NC(=[NH2+])NCCC[C@H](NC(=O)C[NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000039833493 685122726 /nfs/dbraw/zinc/12/27/26/685122726.db2.gz VXKCPBPQEKKERH-DTWKUNHWSA-N 1 0 328.373 -2.231 10 0 EAAERO CN1CCN(Nc2[nH+]cnc(N3CCN(CCO)CC3)c2N)CC1 ZINC000040734261 685053506 /nfs/dbraw/zinc/05/35/06/685053506.db2.gz FKXJDOWMDJIHKL-UHFFFAOYSA-N 1 0 336.444 -1.253 10 0 EAAERO COCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)N1CC[NH2+]CC1 ZINC000040860119 685069995 /nfs/dbraw/zinc/06/99/95/685069995.db2.gz PCQQRJHXEZMCBT-LLVKDONJSA-N 1 0 341.455 -1.728 10 0 EAAERO COCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)N1CC[NH2+]CC1 ZINC000040860121 685070327 /nfs/dbraw/zinc/07/03/27/685070327.db2.gz PCQQRJHXEZMCBT-NSHDSACASA-N 1 0 341.455 -1.728 10 0 EAAERO CS(=O)(=O)NC1CCN(S(=O)(=O)N2CC[NH2+]CC2)CC1 ZINC000040860212 685070137 /nfs/dbraw/zinc/07/01/37/685070137.db2.gz HCQQCBAMXSNNIU-UHFFFAOYSA-N 1 0 326.444 -1.850 10 0 EAAERO O=S(=O)(N(CCO)[C@@H]1CCS(=O)(=O)C1)N1CC[NH2+]CC1 ZINC000040860414 685070008 /nfs/dbraw/zinc/07/00/08/685070008.db2.gz ZGHVILVDSLSQQR-SNVBAGLBSA-N 1 0 327.428 -2.382 10 0 EAAERO O=S(=O)(N(CCO)[C@H]1CCS(=O)(=O)C1)N1CC[NH2+]CC1 ZINC000040860416 685069923 /nfs/dbraw/zinc/06/99/23/685069923.db2.gz ZGHVILVDSLSQQR-JTQLQIEISA-N 1 0 327.428 -2.382 10 0 EAAERO CCS(=O)(=O)N1CCC(NS(=O)(=O)N2CC[NH2+]CC2)CC1 ZINC000040860497 685070403 /nfs/dbraw/zinc/07/04/03/685070403.db2.gz PXVCWJGYZVMOHH-UHFFFAOYSA-N 1 0 340.471 -1.460 10 0 EAAERO CCS(=O)(=O)NC1CCN(S(=O)(=O)N2CC[NH2+]CC2)CC1 ZINC000040860776 685070449 /nfs/dbraw/zinc/07/04/49/685070449.db2.gz RQMVYMDQGSAIKC-UHFFFAOYSA-N 1 0 340.471 -1.460 10 0 EAAERO NS(=O)(=O)NC[C@H]1CCCN(S(=O)(=O)N2CC[NH2+]CC2)C1 ZINC000040860781 685070201 /nfs/dbraw/zinc/07/02/01/685070201.db2.gz ITYPYIKHSQLHQY-SNVBAGLBSA-N 1 0 341.459 -2.359 10 0 EAAERO NS(=O)(=O)NC[C@@H]1CCCN(S(=O)(=O)N2CC[NH2+]CC2)C1 ZINC000040860783 685069953 /nfs/dbraw/zinc/06/99/53/685069953.db2.gz ITYPYIKHSQLHQY-JTQLQIEISA-N 1 0 341.459 -2.359 10 0 EAAERO NS(=O)(=O)Nc1cccc(NS(=O)(=O)N2CC[NH2+]CC2)c1 ZINC000040861236 685070355 /nfs/dbraw/zinc/07/03/55/685070355.db2.gz DRNLAJPURQSSNF-UHFFFAOYSA-N 1 0 335.411 -1.136 10 0 EAAERO CCCS(=O)(=O)N1CCN(S(=O)(=O)N2CC[NH2+]CC2)CC1 ZINC000040861503 685070125 /nfs/dbraw/zinc/07/01/25/685070125.db2.gz VWWWWZZDGRYNCB-UHFFFAOYSA-N 1 0 340.471 -1.506 10 0 EAAERO CS(=O)(=O)N1CCC(NS(=O)(=O)N2CC[NH2+]CC2)CC1 ZINC000040862137 685069982 /nfs/dbraw/zinc/06/99/82/685069982.db2.gz BXPPIIIASFMFFR-UHFFFAOYSA-N 1 0 326.444 -1.850 10 0 EAAERO NS(=O)(=O)c1cccc(CNS(=O)(=O)N2CC[NH2+]CC2)c1 ZINC000040862161 685070247 /nfs/dbraw/zinc/07/02/47/685070247.db2.gz OMXBBTOQEWLAFF-UHFFFAOYSA-N 1 0 334.423 -1.426 10 0 EAAERO O=NN1CC[C@@H](c2ccc[n+]([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)C1 ZINC000044021766 374280327 /nfs/dbraw/zinc/28/03/27/374280327.db2.gz OCNZLIFSRNUVQC-PLJUSGQGSA-N 1 0 340.356 -1.583 10 0 in-vitro EAAERO O=NN1CC[C@H](c2ccc[n+]([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)C1 ZINC000044021772 374344099 /nfs/dbraw/zinc/34/40/99/374344099.db2.gz OCNZLIFSRNUVQC-MZHQWRCYSA-N 1 0 340.356 -1.583 10 0 in-vitro EAAERO CC(=O)N[C@H]1[C@H]([NH3+])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000044127275 374343382 /nfs/dbraw/zinc/34/33/82/374343382.db2.gz DKGKXBJJPLBTOQ-RYMFRWLXSA-N 1 0 346.336 -1.399 10 0 EAAERO CC(=O)N[C@H]1[C@H]([NH3+])O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000044127278 278182241 /nfs/dbraw/zinc/18/22/41/278182241.db2.gz DKGKXBJJPLBTOQ-DHGKCCLASA-N 1 0 346.336 -1.399 10 0 in-vitro EAAERO CC(=O)N[C@H]1[C@H]([NH3+])O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000044154752 374349938 /nfs/dbraw/zinc/34/99/38/374349938.db2.gz DKGKXBJJPLBTOQ-MEBFFEOJSA-N 1 0 346.336 -1.399 10 0 EAAERO CC(=O)N[C@H]1[C@H]([NH3+])O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000044154755 374349826 /nfs/dbraw/zinc/34/98/26/374349826.db2.gz DKGKXBJJPLBTOQ-RKQHYHRCSA-N 1 0 346.336 -1.399 10 0 EAAERO CN1CCC[C@@H]1c1ccc[n+]([C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)c1 ZINC000044171856 685147395 /nfs/dbraw/zinc/14/73/95/685147395.db2.gz SAWAIULJDYFLPD-ZAQNNHEOSA-O 1 0 339.368 -1.195 10 0 EAAERO C[C@]1(NS(=O)(=O)CCN2CC[NH2+]CC2)CCS(=O)(=O)C1 ZINC000044934627 685073157 /nfs/dbraw/zinc/07/31/57/685073157.db2.gz UPADLBYCRDULDY-NSHDSACASA-N 1 0 325.456 -1.612 10 0 EAAERO C[C@@]1(NS(=O)(=O)CCN2CC[NH2+]CC2)CCS(=O)(=O)C1 ZINC000044934630 685072702 /nfs/dbraw/zinc/07/27/02/685072702.db2.gz UPADLBYCRDULDY-LLVKDONJSA-N 1 0 325.456 -1.612 10 0 EAAERO CC(=O)N[C@@H]1[C@H]([NH3+])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000044960095 685112814 /nfs/dbraw/zinc/11/28/14/685112814.db2.gz DKGKXBJJPLBTOQ-ODXJTPSBSA-N 1 0 346.336 -1.399 10 0 EAAERO CC(=O)N[C@@H]1[C@H]([NH3+])O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000044960096 685112646 /nfs/dbraw/zinc/11/26/46/685112646.db2.gz DKGKXBJJPLBTOQ-XVIXHAIJSA-N 1 0 346.336 -1.399 10 0 EAAERO CN(CCC[NH3+])S(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1 ZINC000049061296 685073847 /nfs/dbraw/zinc/07/38/47/685073847.db2.gz CXINIVLGXUIKMB-UHFFFAOYSA-N 1 0 336.439 -1.051 10 0 EAAERO CN(CCC[NH3+])S(=O)(=O)NC1CCN(S(C)(=O)=O)CC1 ZINC000049061405 685074015 /nfs/dbraw/zinc/07/40/15/685074015.db2.gz HLQVTPSMHONEEC-UHFFFAOYSA-N 1 0 328.460 -1.475 10 0 EAAERO C[NH+](C)CCNC(=O)C(=O)NCC1CCN(S(C)(=O)=O)CC1 ZINC000049522812 685054219 /nfs/dbraw/zinc/05/42/19/685054219.db2.gz JTAIXPBYGOTAMF-UHFFFAOYSA-N 1 0 334.442 -1.548 10 0 EAAERO O=S(=O)(CCN1CC[NH2+]CC1)NC1CCS(=O)(=O)CC1 ZINC000049643890 685074261 /nfs/dbraw/zinc/07/42/61/685074261.db2.gz HUMJSUJONFTJTJ-UHFFFAOYSA-N 1 0 325.456 -1.612 10 0 EAAERO CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)CCN1CC[NH2+]CC1 ZINC000049643968 685074191 /nfs/dbraw/zinc/07/41/91/685074191.db2.gz JXQRIWQORDFBMC-LLVKDONJSA-N 1 0 325.456 -1.660 10 0 EAAERO CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)CCN1CC[NH2+]CC1 ZINC000049643969 685074210 /nfs/dbraw/zinc/07/42/10/685074210.db2.gz JXQRIWQORDFBMC-NSHDSACASA-N 1 0 325.456 -1.660 10 0 EAAERO CN1CCC(C[NH3+])(NS(=O)(=O)C2CCS(=O)(=O)CC2)CC1 ZINC000050350778 685075164 /nfs/dbraw/zinc/07/51/64/685075164.db2.gz NHCVZRBNPMFSLG-UHFFFAOYSA-N 1 0 339.483 -1.094 10 0 EAAERO [NH3+]CCCN1CCN(S(=O)(=O)C2CCS(=O)(=O)CC2)CC1 ZINC000050350791 685075269 /nfs/dbraw/zinc/07/52/69/685075269.db2.gz WLABJMWRYBFWNB-UHFFFAOYSA-N 1 0 339.483 -1.140 10 0 EAAERO [NH3+]CCN1CCN(S(=O)(=O)C2CCS(=O)(=O)CC2)CC1 ZINC000050350792 685074727 /nfs/dbraw/zinc/07/47/27/685074727.db2.gz IXUBKKHZPFEILP-UHFFFAOYSA-N 1 0 325.456 -1.530 10 0 EAAERO [NH3+]CCN1CCCN(S(=O)(=O)C2CCS(=O)(=O)CC2)CC1 ZINC000050350794 685075206 /nfs/dbraw/zinc/07/52/06/685075206.db2.gz KCYONAMJFZRCDZ-UHFFFAOYSA-N 1 0 339.483 -1.140 10 0 EAAERO O=S(=O)(NCCN1CC[NH2+]CC1)C1CCS(=O)(=O)CC1 ZINC000050350974 685075602 /nfs/dbraw/zinc/07/56/02/685075602.db2.gz JKXZUNGSESXATC-UHFFFAOYSA-N 1 0 325.456 -1.612 10 0 EAAERO O=S(=O)(NCCCN1CC[NH2+]CC1)C1CCS(=O)(=O)CC1 ZINC000050350981 685074904 /nfs/dbraw/zinc/07/49/04/685074904.db2.gz TXWGEBOYUONDJN-UHFFFAOYSA-N 1 0 339.483 -1.222 10 0 EAAERO NC(=O)CN([C@@H]1CC[NH2+]C1)S(=O)(=O)C1CCS(=O)(=O)CC1 ZINC000050351001 685074991 /nfs/dbraw/zinc/07/49/91/685074991.db2.gz MKVOTRCNFGQCNY-SECBINFHSA-N 1 0 339.439 -1.957 10 0 EAAERO NC(=O)CN([C@H]1CC[NH2+]C1)S(=O)(=O)C1CCS(=O)(=O)CC1 ZINC000050351003 685075436 /nfs/dbraw/zinc/07/54/36/685075436.db2.gz MKVOTRCNFGQCNY-VIFPVBQESA-N 1 0 339.439 -1.957 10 0 EAAERO O=C(CNS(=O)(=O)C1CCS(=O)(=O)CC1)N1CC[NH2+]CC1 ZINC000050351637 685075700 /nfs/dbraw/zinc/07/57/00/685075700.db2.gz ZEPSRHOFPFXLNE-UHFFFAOYSA-N 1 0 339.439 -2.085 10 0 EAAERO O=S(=O)(CCN1CC[NH2+]CC1)NC[C@@H]1CCS(=O)(=O)C1 ZINC000050603668 685054841 /nfs/dbraw/zinc/05/48/41/685054841.db2.gz LSOWZAHOINHEMY-NSHDSACASA-N 1 0 325.456 -1.754 10 0 EAAERO O=S(=O)(CCN1CC[NH2+]CC1)NC[C@H]1CCS(=O)(=O)C1 ZINC000050603671 685076281 /nfs/dbraw/zinc/07/62/81/685076281.db2.gz LSOWZAHOINHEMY-LLVKDONJSA-N 1 0 325.456 -1.754 10 0 EAAERO NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[NH3+] ZINC000059560702 685123530 /nfs/dbraw/zinc/12/35/30/685123530.db2.gz CEQLNMDCZOVWPK-QWRGUYRKSA-N 1 0 339.400 -2.505 10 0 EAAERO CS(=O)(=O)N1CCN(S(=O)(=O)c2cc[nH+]c(NN)c2)CC1 ZINC000062082186 685124590 /nfs/dbraw/zinc/12/45/90/685124590.db2.gz QOWINIMXSWTKBW-UHFFFAOYSA-N 1 0 335.411 -1.367 10 0 EAAERO CS(=O)(=O)N1CCN(C2(C[NH3+])CCS(=O)(=O)CC2)CC1 ZINC000062082359 685124757 /nfs/dbraw/zinc/12/47/57/685124757.db2.gz DINVEOMVYUUACB-UHFFFAOYSA-N 1 0 325.456 -1.530 10 0 EAAERO CS(=O)(=O)N1CCN(S(=O)(=O)C[C@@H]2CCC[NH2+]C2)CC1 ZINC000062082580 685124708 /nfs/dbraw/zinc/12/47/08/685124708.db2.gz WCSZQBWESBPUHI-LLVKDONJSA-N 1 0 325.456 -1.107 10 0 EAAERO CS(=O)(=O)N1CCN(S(=O)(=O)C[C@H]2CCC[NH2+]C2)CC1 ZINC000062082582 685124578 /nfs/dbraw/zinc/12/45/78/685124578.db2.gz WCSZQBWESBPUHI-NSHDSACASA-N 1 0 325.456 -1.107 10 0 EAAERO CS(=O)(=O)N1CCN(S(=O)(=O)CCN2CC[NH2+]CC2)CC1 ZINC000062082592 685125037 /nfs/dbraw/zinc/12/50/37/685125037.db2.gz BTGGTZXEPREODG-UHFFFAOYSA-N 1 0 340.471 -2.201 10 0 EAAERO CS(=O)(=O)N1CCN(CC[NH2+][C@@H]2CCS(=O)(=O)C2)CC1 ZINC000062097394 685124873 /nfs/dbraw/zinc/12/48/73/685124873.db2.gz QXFMHKZHUFLNJK-LLVKDONJSA-N 1 0 325.456 -1.660 10 0 EAAERO CS(=O)(=O)N1CCN(CC[NH2+][C@H]2CCS(=O)(=O)C2)CC1 ZINC000062097396 685124521 /nfs/dbraw/zinc/12/45/21/685124521.db2.gz QXFMHKZHUFLNJK-NSHDSACASA-N 1 0 325.456 -1.660 10 0 EAAERO CS(=O)(=O)CCS(=O)(=O)N1CCCN(CCC[NH3+])CC1 ZINC000063141725 685125601 /nfs/dbraw/zinc/12/56/01/685125601.db2.gz BWQNUSBEGXMFFY-UHFFFAOYSA-N 1 0 327.472 -1.283 10 0 EAAERO CS(=O)(=O)CCS(=O)(=O)N1CCN(CCCC[NH3+])CC1 ZINC000063141733 685125341 /nfs/dbraw/zinc/12/53/41/685125341.db2.gz IKOFJHIJNQXXOD-UHFFFAOYSA-N 1 0 327.472 -1.283 10 0 EAAERO C[C@@H](C[NH3+])CN1CCN(S(=O)(=O)CCS(C)(=O)=O)CC1 ZINC000063141736 685125779 /nfs/dbraw/zinc/12/57/79/685125779.db2.gz ACTIOTDXQWJPEV-NSHDSACASA-N 1 0 327.472 -1.427 10 0 EAAERO C[C@H](C[NH3+])CN1CCN(S(=O)(=O)CCS(C)(=O)=O)CC1 ZINC000063141738 685125674 /nfs/dbraw/zinc/12/56/74/685125674.db2.gz ACTIOTDXQWJPEV-LLVKDONJSA-N 1 0 327.472 -1.427 10 0 EAAERO C[C@@H](C[NH3+])CN1CCCN(S(=O)(=O)CCS(C)(=O)=O)CC1 ZINC000063141739 685125506 /nfs/dbraw/zinc/12/55/06/685125506.db2.gz OVEYQYLCMLNOLN-LBPRGKRZSA-N 1 0 341.499 -1.037 10 0 EAAERO C[C@H](C[NH3+])CN1CCCN(S(=O)(=O)CCS(C)(=O)=O)CC1 ZINC000063141742 685125761 /nfs/dbraw/zinc/12/57/61/685125761.db2.gz OVEYQYLCMLNOLN-GFCCVEGCSA-N 1 0 341.499 -1.037 10 0 EAAERO CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)CCS(C)(=O)=O ZINC000063142156 685125701 /nfs/dbraw/zinc/12/57/01/685125701.db2.gz VEZWKEVCILSMQE-UHFFFAOYSA-N 1 0 327.428 -2.276 10 0 EAAERO CS(=O)(=O)CCS(=O)(=O)N(CC(N)=O)[C@@H]1CCC[NH2+]C1 ZINC000063142219 685125647 /nfs/dbraw/zinc/12/56/47/685125647.db2.gz PADKOHFKQNUAJT-SECBINFHSA-N 1 0 327.428 -2.100 10 0 EAAERO CS(=O)(=O)CCS(=O)(=O)N(CC(N)=O)[C@H]1CCC[NH2+]C1 ZINC000063142221 685125369 /nfs/dbraw/zinc/12/53/69/685125369.db2.gz PADKOHFKQNUAJT-VIFPVBQESA-N 1 0 327.428 -2.100 10 0 EAAERO CS(=O)(=O)CCS(=O)(=O)N(CC(N)=O)C1CC[NH2+]CC1 ZINC000063143677 685125599 /nfs/dbraw/zinc/12/55/99/685125599.db2.gz OEOXOZNPQCWMCS-UHFFFAOYSA-N 1 0 327.428 -2.100 10 0 EAAERO CS(=O)(=O)CCS(=O)(=O)N1CCC[C@H](C(=O)NCC[NH3+])C1 ZINC000063179535 685125644 /nfs/dbraw/zinc/12/56/44/685125644.db2.gz CUDMFGINMRHIEC-JTQLQIEISA-N 1 0 341.455 -1.852 10 0 EAAERO CS(=O)(=O)CCS(=O)(=O)N1CCC[C@@H](C(=O)NCC[NH3+])C1 ZINC000063179538 685125620 /nfs/dbraw/zinc/12/56/20/685125620.db2.gz CUDMFGINMRHIEC-SNVBAGLBSA-N 1 0 341.455 -1.852 10 0 EAAERO COCCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)C1CC[NH2+]CC1 ZINC000066152505 685058018 /nfs/dbraw/zinc/05/80/18/685058018.db2.gz XLWLSMFIHXKRCW-GFCCVEGCSA-N 1 0 327.381 -1.107 10 0 EAAERO COCCOC(=O)C[C@H]1C(=O)NCCN1C(=O)C1CC[NH2+]CC1 ZINC000066152506 685057888 /nfs/dbraw/zinc/05/78/88/685057888.db2.gz XLWLSMFIHXKRCW-LBPRGKRZSA-N 1 0 327.381 -1.107 10 0 EAAERO COCCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CCC[NH2+]C1 ZINC000066152591 685058140 /nfs/dbraw/zinc/05/81/40/685058140.db2.gz MHYRFXHBBJZRBP-VXGBXAGGSA-N 1 0 327.381 -1.107 10 0 EAAERO COCCOC(=O)C[C@H]1C(=O)NCCN1C(=O)[C@@H]1CCC[NH2+]C1 ZINC000066152592 685058161 /nfs/dbraw/zinc/05/81/61/685058161.db2.gz MHYRFXHBBJZRBP-NEPJUHHUSA-N 1 0 327.381 -1.107 10 0 EAAERO COCCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)[C@H]1CCC[NH2+]C1 ZINC000066152593 685058026 /nfs/dbraw/zinc/05/80/26/685058026.db2.gz MHYRFXHBBJZRBP-NWDGAFQWSA-N 1 0 327.381 -1.107 10 0 EAAERO COCCOC(=O)C[C@H]1C(=O)NCCN1C(=O)[C@H]1CCC[NH2+]C1 ZINC000066152594 685057985 /nfs/dbraw/zinc/05/79/85/685057985.db2.gz MHYRFXHBBJZRBP-RYUDHWBXSA-N 1 0 327.381 -1.107 10 0 EAAERO CS(=O)(=O)N1CCN([C@]2(C[NH3+])CCCS(=O)(=O)C2)CC1 ZINC000069138749 685050803 /nfs/dbraw/zinc/05/08/03/685050803.db2.gz ZKXSRLUCVTXNPA-NSHDSACASA-N 1 0 325.456 -1.530 10 0 EAAERO CS(=O)(=O)N1CCN([C@@]2(C[NH3+])CCCS(=O)(=O)C2)CC1 ZINC000069138752 685050820 /nfs/dbraw/zinc/05/08/20/685050820.db2.gz ZKXSRLUCVTXNPA-LLVKDONJSA-N 1 0 325.456 -1.530 10 0 EAAERO O=S(=O)(CCN1CC[NH2+]CC1)N[C@H]1CCCS(=O)(=O)C1 ZINC000069145250 685051135 /nfs/dbraw/zinc/05/11/35/685051135.db2.gz GABWDWCPUJPSIF-NSHDSACASA-N 1 0 325.456 -1.612 10 0 EAAERO O=S(=O)(CCN1CC[NH2+]CC1)N[C@@H]1CCCS(=O)(=O)C1 ZINC000069145251 685051058 /nfs/dbraw/zinc/05/10/58/685051058.db2.gz GABWDWCPUJPSIF-LLVKDONJSA-N 1 0 325.456 -1.612 10 0 EAAERO CN(CCN1CC[NH2+]CC1)S(=O)(=O)C1CCS(=O)(=O)CC1 ZINC000071149881 685052389 /nfs/dbraw/zinc/05/23/89/685052389.db2.gz DCGDJCSSBNULEG-UHFFFAOYSA-N 1 0 339.483 -1.270 10 0 EAAERO CN(CCN1CC[NH2+]CC1)S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000071149928 685052296 /nfs/dbraw/zinc/05/22/96/685052296.db2.gz LXTAFSTXPBLTPF-LLVKDONJSA-N 1 0 325.456 -1.660 10 0 EAAERO CN(CCN1CC[NH2+]CC1)S(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000071149929 685052315 /nfs/dbraw/zinc/05/23/15/685052315.db2.gz LXTAFSTXPBLTPF-NSHDSACASA-N 1 0 325.456 -1.660 10 0 EAAERO CC(C)[C@H]([NH3+])C(=O)OCCOCN1C=N[C@H]2C(=O)N=C(N)N[C@H]21 ZINC000071257059 685782210 /nfs/dbraw/zinc/78/22/10/685782210.db2.gz AMFGIQFQDPLLDE-AEJSXWLSSA-N 1 0 326.357 -2.030 10 0 EAAERO CC(C)[C@H]([NH3+])C(=O)OCCOCN1C=N[C@@H]2C(=O)N=C(N)N[C@H]21 ZINC000071257060 374951515 /nfs/dbraw/zinc/95/15/15/374951515.db2.gz AMFGIQFQDPLLDE-GUBZILKMSA-N 1 0 326.357 -2.030 10 0 EAAERO Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@@H](O)[n+]2ccccc2)[C@@H](O)[C@H]1O ZINC000072099229 374262431 /nfs/dbraw/zinc/26/24/31/374262431.db2.gz NAOHUGVMAGXSPP-GLRJYAJPSA-N 1 0 345.339 -1.494 10 0 EAAERO Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](O)[n+]2ccccc2)[C@@H](O)[C@H]1O ZINC000072099230 257690535 /nfs/dbraw/zinc/69/05/35/257690535.db2.gz NAOHUGVMAGXSPP-NCSKVMEWSA-N 1 0 345.339 -1.494 10 0 EAAERO Cn1ncc2c1ncn(CC(=O)NCCCN1CC[NH+](C)CC1)c2=O ZINC000073301751 685608959 /nfs/dbraw/zinc/60/89/59/685608959.db2.gz BFGHROYNAMCWEM-UHFFFAOYSA-N 1 0 347.423 -1.116 10 0 EAAERO Cn1c(=O)ccn(CC(=O)NC2CCN(CC[NH+](C)C)CC2)c1=O ZINC000075593309 686422241 /nfs/dbraw/zinc/42/22/41/686422241.db2.gz UOFYDDXJJQXSDH-UHFFFAOYSA-N 1 0 337.424 -1.311 10 0 EAAERO CN1C(=O)CC[C@H]1c1ccc[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000077286053 563968709 /nfs/dbraw/zinc/96/87/09/563968709.db2.gz JYTHMZIIWMMJIJ-GRKFIILMSA-N 1 0 339.368 -1.760 10 0 in-vitro EAAERO CN1C(=O)CC[C@@H]1c1ccc[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000077286057 375186843 /nfs/dbraw/zinc/18/68/43/375186843.db2.gz JYTHMZIIWMMJIJ-NHTPUQFSSA-N 1 0 339.368 -1.760 10 0 in-vitro EAAERO CN1C(=O)CC[C@H]1c1ccc[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1 ZINC000077286060 563968713 /nfs/dbraw/zinc/96/87/13/563968713.db2.gz JYTHMZIIWMMJIJ-HPYGTKAVSA-N 1 0 339.368 -1.760 10 0 in-vitro EAAERO CN1C(=O)CC[C@@H]1c1ccc[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1 ZINC000077286063 375187415 /nfs/dbraw/zinc/18/74/15/375187415.db2.gz JYTHMZIIWMMJIJ-HHSKPQNTSA-N 1 0 339.368 -1.760 10 0 in-vitro EAAERO CN1CCC[C@@H]1c1ccc[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000077311647 375186997 /nfs/dbraw/zinc/18/69/97/375186997.db2.gz VGLQACXVSVKVQW-ZTYXSZCMSA-N 1 0 325.385 -1.287 10 0 in-vitro EAAERO CN1CCC[C@H]1c1ccc[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000077311648 203380563 /nfs/dbraw/zinc/38/05/63/203380563.db2.gz VGLQACXVSVKVQW-RWHKXBQASA-N 1 0 325.385 -1.287 10 0 in-vitro EAAERO O=NN1CC[C@@H](c2ccc[n+]([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)C1 ZINC000077311879 203379759 /nfs/dbraw/zinc/37/97/59/203379759.db2.gz OCNZLIFSRNUVQC-LACSLYJWSA-N 1 0 340.356 -1.583 10 0 in-vitro EAAERO O=NN1CC[C@H](c2ccc[n+]([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)C1 ZINC000077311881 563968885 /nfs/dbraw/zinc/96/88/85/563968885.db2.gz OCNZLIFSRNUVQC-MTWVNVMRSA-N 1 0 340.356 -1.583 10 0 in-vitro EAAERO CN[C@@H]1[C@@H](O)[C@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 ZINC000077312995 563968905 /nfs/dbraw/zinc/96/89/05/563968905.db2.gz UNFWWIHTNXNPBV-UVJBGAKRSA-N 1 0 332.353 -2.926 10 0 in-vitro EAAERO O[C@@]1(CN2CCN(c3ncnc4nc[nH]c43)CC2)C[NH2+]CCOC1 ZINC000077439858 670212410 /nfs/dbraw/zinc/21/24/10/670212410.db2.gz NMYSUIYGRVIVNV-OAHLLOKOSA-N 1 0 333.396 -1.174 10 0 EAAERO O[C@]1(CN2CCN(c3ncnc4nc[nH]c43)CC2)C[NH2+]CCOC1 ZINC000077439859 670212582 /nfs/dbraw/zinc/21/25/82/670212582.db2.gz NMYSUIYGRVIVNV-HNNXBMFYSA-N 1 0 333.396 -1.174 10 0 EAAERO NC(=O)Cn1cc(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)nn1 ZINC000079350864 686422810 /nfs/dbraw/zinc/42/28/10/686422810.db2.gz SZVNVSNAYDSPNT-UHFFFAOYSA-N 1 0 335.412 -1.383 10 0 EAAERO CS(=O)(=O)CCS(=O)(=O)NC1CCN(CC(N)=[NH2+])CC1 ZINC000079781187 685052790 /nfs/dbraw/zinc/05/27/90/685052790.db2.gz DJZYEOQTASQJJG-UHFFFAOYSA-N 1 0 326.444 -1.649 10 0 EAAERO CC(C)(C(N)=[NH2+])N1CCN(S(=O)(=O)CCS(C)(=O)=O)CC1 ZINC000079784744 685053008 /nfs/dbraw/zinc/05/30/08/685053008.db2.gz CAQCJCUWXJMGSR-UHFFFAOYSA-N 1 0 340.471 -1.307 10 0 EAAERO CN1CCC(NS(=O)(=O)CCS(C)(=O)=O)(C(N)=[NH2+])CC1 ZINC000079786264 685052994 /nfs/dbraw/zinc/05/29/94/685052994.db2.gz YPEWYFNNXUOVBQ-UHFFFAOYSA-N 1 0 326.444 -1.649 10 0 EAAERO CC[C@@H](C(N)=[NH2+])N1CCN(S(=O)(=O)CCS(C)(=O)=O)CC1 ZINC000079797813 685052893 /nfs/dbraw/zinc/05/28/93/685052893.db2.gz RHGOFRZXCROSLV-JTQLQIEISA-N 1 0 340.471 -1.307 10 0 EAAERO CC[C@H](C(N)=[NH2+])N1CCN(S(=O)(=O)CCS(C)(=O)=O)CC1 ZINC000079797815 685053414 /nfs/dbraw/zinc/05/34/14/685053414.db2.gz RHGOFRZXCROSLV-SNVBAGLBSA-N 1 0 340.471 -1.307 10 0 EAAERO C[C@@H](C(N)=[NH2+])N1CCN(S(=O)(=O)CCS(C)(=O)=O)CC1 ZINC000079798233 685053405 /nfs/dbraw/zinc/05/34/05/685053405.db2.gz GNLYALZACCCWAW-VIFPVBQESA-N 1 0 326.444 -1.697 10 0 EAAERO C[C@H](C(N)=[NH2+])N1CCN(S(=O)(=O)CCS(C)(=O)=O)CC1 ZINC000079798237 685053238 /nfs/dbraw/zinc/05/32/38/685053238.db2.gz GNLYALZACCCWAW-SECBINFHSA-N 1 0 326.444 -1.697 10 0 EAAERO NC(=[NH2+])CN1CCN(S(=O)(=O)C2CCS(=O)(=O)CC2)CC1 ZINC000079798824 685053356 /nfs/dbraw/zinc/05/33/56/685053356.db2.gz NNVAVEQAJRCDHU-UHFFFAOYSA-N 1 0 338.455 -1.553 10 0 EAAERO CC(C)[C@@H](CNC(=O)c1cn(CC(N)=O)nn1)N1CC[NH+](C)CC1 ZINC000080246389 686423386 /nfs/dbraw/zinc/42/33/86/686423386.db2.gz WZDIFWJRIQXWCE-CYBMUJFWSA-N 1 0 337.428 -1.235 10 0 EAAERO 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CN(C[C@@]1(O)CC[NH2+]C1)S(=O)(=O)C1CCS(=O)(=O)CC1 ZINC000097909199 685169386 /nfs/dbraw/zinc/16/93/86/685169386.db2.gz USLYGWLGVKWXFC-LLVKDONJSA-N 1 0 326.440 -1.450 10 0 EAAERO CN(C)C(=O)Cn1cc(C(=O)NCCCN2CC[NH+](C)CC2)nn1 ZINC000098035460 686426169 /nfs/dbraw/zinc/42/61/69/686426169.db2.gz CSZLDZDWZWLPEP-UHFFFAOYSA-N 1 0 337.428 -1.266 10 0 EAAERO CC[NH+]1CCN(CCNC(=O)c2cn(CC(=O)N(C)C)nn2)CC1 ZINC000098035770 686426187 /nfs/dbraw/zinc/42/61/87/686426187.db2.gz ZURCBURBJDKOGO-UHFFFAOYSA-N 1 0 337.428 -1.266 10 0 EAAERO CC(=O)N[C@H]1[C@H]([NH3+])O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000101178342 685100582 /nfs/dbraw/zinc/10/05/82/685100582.db2.gz DKGKXBJJPLBTOQ-XGFWRYKXSA-N 1 0 346.336 -1.399 10 0 EAAERO CC(=O)N[C@H]1[C@H]([NH3+])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000101178345 685644585 /nfs/dbraw/zinc/64/45/85/685644585.db2.gz DKGKXBJJPLBTOQ-MQLXINIDSA-N 1 0 346.336 -1.399 10 0 EAAERO C[C@H](O)[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000102181255 686417892 /nfs/dbraw/zinc/41/78/92/686417892.db2.gz IQPWNQRRAJHOKV-JXUBOQSCSA-N 1 0 334.373 -3.130 10 0 EAAERO C[C@H](O)[C@H]([NH3+])C(=O)N[C@H](CO)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000102181258 686417923 /nfs/dbraw/zinc/41/79/23/686417923.db2.gz IQPWNQRRAJHOKV-JLIMGVALSA-N 1 0 334.373 -3.130 10 0 EAAERO CC(=O)N[C@H]1[C@H]([NH3+])O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000102211729 685101332 /nfs/dbraw/zinc/10/13/32/685101332.db2.gz DKGKXBJJPLBTOQ-PEBLQZBPSA-N 1 0 346.336 -1.399 10 0 EAAERO CC(=O)N[C@H]1[C@H]([NH3+])O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000102211730 685101377 /nfs/dbraw/zinc/10/13/77/685101377.db2.gz DKGKXBJJPLBTOQ-ZUWCUPBKSA-N 1 0 346.336 -1.399 10 0 EAAERO CC(=O)N[C@@H]1[C@H]([NH3+])O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000102211735 685178237 /nfs/dbraw/zinc/17/82/37/685178237.db2.gz DKGKXBJJPLBTOQ-IKOXMDCHSA-N 1 0 346.336 -1.399 10 0 EAAERO Nc1ncnc2c1c(C1=[NH+]CCCN1)cn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000105268292 685184523 /nfs/dbraw/zinc/18/45/23/685184523.db2.gz MYVVSHFOJVHOSD-UXFCWIETSA-N 1 0 348.363 -1.635 10 0 EAAERO Nc1ncnc2c1c(C1=[NH+]CCCN1)cn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000105268297 685184635 /nfs/dbraw/zinc/18/46/35/685184635.db2.gz MYVVSHFOJVHOSD-AFCLKFOHSA-N 1 0 348.363 -1.635 10 0 EAAERO [NH3+]CCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000105273876 685184279 /nfs/dbraw/zinc/18/42/79/685184279.db2.gz JZYJGLYAZHFZKM-JMLLCIOISA-N 1 0 338.368 -1.411 10 0 EAAERO C[C@@H](CN1CC[NH+](C)CC1)NC(=O)Cn1cnc2c(cnn2C)c1=O ZINC000106816174 685651892 /nfs/dbraw/zinc/65/18/92/685651892.db2.gz SMEGDLTVCBUVQZ-LBPRGKRZSA-N 1 0 347.423 -1.118 10 0 EAAERO C[C@H](CN1CC[NH+](C)CC1)NC(=O)Cn1cnc2c(cnn2C)c1=O ZINC000106816175 685651800 /nfs/dbraw/zinc/65/18/00/685651800.db2.gz SMEGDLTVCBUVQZ-GFCCVEGCSA-N 1 0 347.423 -1.118 10 0 EAAERO C[C@@H](CN1CC[NH+](C)CC1)NC(=O)c1cn(CC(=O)N(C)C)nn1 ZINC000106817318 685651494 /nfs/dbraw/zinc/65/14/94/685651494.db2.gz MPLYXYRGIRWENK-LBPRGKRZSA-N 1 0 337.428 -1.268 10 0 EAAERO C[C@H](CN1CC[NH+](C)CC1)NC(=O)c1cn(CC(=O)N(C)C)nn1 ZINC000106817320 685123664 /nfs/dbraw/zinc/12/36/64/685123664.db2.gz MPLYXYRGIRWENK-GFCCVEGCSA-N 1 0 337.428 -1.268 10 0 EAAERO CN(C)c1nc2c(c(=O)[nH]1)n(C)c[n+]2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000108477890 685112879 /nfs/dbraw/zinc/11/28/79/685112879.db2.gz IYYIBFCJILKPCO-IQEPQDSISA-O 1 0 326.333 -2.773 10 0 EAAERO CN(C)c1nc2c(c(=O)[nH]1)n(C)c[n+]2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000108477893 685112715 /nfs/dbraw/zinc/11/27/15/685112715.db2.gz IYYIBFCJILKPCO-NNXMZFEESA-O 1 0 326.333 -2.773 10 0 EAAERO C[C@@H](C[NH3+])N1CCN(S(=O)(=O)C2CCS(=O)(=O)CC2)CC1 ZINC000109450833 685092124 /nfs/dbraw/zinc/09/21/24/685092124.db2.gz VPNFDSBQOLHPRV-NSHDSACASA-N 1 0 339.483 -1.142 10 0 EAAERO C[C@H](C[NH3+])N1CCN(S(=O)(=O)C2CCS(=O)(=O)CC2)CC1 ZINC000109450836 685091834 /nfs/dbraw/zinc/09/18/34/685091834.db2.gz VPNFDSBQOLHPRV-LLVKDONJSA-N 1 0 339.483 -1.142 10 0 EAAERO CC[C@@H](C[NH3+])N1CCN(S(=O)(=O)CCS(C)(=O)=O)CC1 ZINC000109450907 685092269 /nfs/dbraw/zinc/09/22/69/685092269.db2.gz RPBUGJYKDFLTDU-NSHDSACASA-N 1 0 327.472 -1.284 10 0 EAAERO CC[C@H](C[NH3+])N1CCN(S(=O)(=O)CCS(C)(=O)=O)CC1 ZINC000109450911 685092209 /nfs/dbraw/zinc/09/22/09/685092209.db2.gz RPBUGJYKDFLTDU-LLVKDONJSA-N 1 0 327.472 -1.284 10 0 EAAERO CC(C)(C[NH3+])N1CCN(S(=O)(=O)CCS(C)(=O)=O)CC1 ZINC000109451452 685092020 /nfs/dbraw/zinc/09/20/20/685092020.db2.gz DLPWFIHABLEYHY-UHFFFAOYSA-N 1 0 327.472 -1.284 10 0 EAAERO [NH3+]CCN1CCC(NS(=O)(=O)C2CCS(=O)(=O)CC2)CC1 ZINC000110826970 685094246 /nfs/dbraw/zinc/09/42/46/685094246.db2.gz WQRQQSOKOSVFSG-UHFFFAOYSA-N 1 0 339.483 -1.094 10 0 EAAERO NS(=O)(=O)N1CCN(C(=O)[C@]2(C(F)(F)F)CC[NH2+]C2)CC1 ZINC000111245444 685094174 /nfs/dbraw/zinc/09/41/74/685094174.db2.gz HFZPNWPIDDGELD-VIFPVBQESA-N 1 0 330.332 -1.124 10 0 EAAERO NS(=O)(=O)N1CCN(C(=O)[C@@]2(C(F)(F)F)CC[NH2+]C2)CC1 ZINC000111245446 685094036 /nfs/dbraw/zinc/09/40/36/685094036.db2.gz HFZPNWPIDDGELD-SECBINFHSA-N 1 0 330.332 -1.124 10 0 EAAERO CC(C)(CNC(=O)[C@H]([NH3+])CCS(C)(=O)=O)NS(C)(=O)=O ZINC000111769879 685095276 /nfs/dbraw/zinc/09/52/76/685095276.db2.gz HHXSXQSWHAETFZ-MRVPVSSYSA-N 1 0 329.444 -1.808 10 0 EAAERO CC(C)(CNC(=O)[C@@H]([NH3+])CCS(C)(=O)=O)NS(C)(=O)=O ZINC000111769882 685095211 /nfs/dbraw/zinc/09/52/11/685095211.db2.gz HHXSXQSWHAETFZ-QMMMGPOBSA-N 1 0 329.444 -1.808 10 0 EAAERO CC(C)(CNS(=O)(=O)c1cc[nH+]c(NN)c1)NS(C)(=O)=O ZINC000111773156 685094964 /nfs/dbraw/zinc/09/49/64/685094964.db2.gz ZPHALHVREFEETN-UHFFFAOYSA-N 1 0 337.427 -1.027 10 0 EAAERO O=S(=O)(NCCOC1CC[NH2+]CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000111791444 685096338 /nfs/dbraw/zinc/09/63/38/685096338.db2.gz YCDHLASEKZERJG-LLVKDONJSA-N 1 0 326.440 -1.139 10 0 EAAERO O=S(=O)(NCCOC1CC[NH2+]CC1)[C@H]1CCS(=O)(=O)C1 ZINC000111791446 685095373 /nfs/dbraw/zinc/09/53/73/685095373.db2.gz YCDHLASEKZERJG-NSHDSACASA-N 1 0 326.440 -1.139 10 0 EAAERO COC(=O)[C@@H]1O[C@H]([NH3+])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000112755614 685757374 /nfs/dbraw/zinc/75/73/74/685757374.db2.gz PNVXGQJLIHLVLH-ROHXPCBUSA-N 1 0 333.293 -1.362 10 0 EAAERO COC(=O)[C@@H]1O[C@H]([NH3+])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000112755616 685757722 /nfs/dbraw/zinc/75/77/22/685757722.db2.gz PNVXGQJLIHLVLH-HGCLJGPKSA-N 1 0 333.293 -1.362 10 0 EAAERO COC(=O)[C@@H]1O[C@H]([NH3+])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000112755618 685757423 /nfs/dbraw/zinc/75/74/23/685757423.db2.gz PNVXGQJLIHLVLH-OOCWMUITSA-N 1 0 333.293 -1.362 10 0 EAAERO COC(=O)[C@@H]1O[C@H]([NH3+])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000112755619 685757339 /nfs/dbraw/zinc/75/73/39/685757339.db2.gz PNVXGQJLIHLVLH-KQSJRHEJSA-N 1 0 333.293 -1.362 10 0 EAAERO CN1CCN(S(=O)(=O)C2CCS(=O)(=O)CC2)[C@H](C[NH3+])C1 ZINC000124376839 685126932 /nfs/dbraw/zinc/12/69/32/685126932.db2.gz UZQKILGIXHVKTJ-SNVBAGLBSA-N 1 0 325.456 -1.532 10 0 EAAERO C[NH2+]C[C@@H]1CN(S(=O)(=O)C2CCS(=O)(=O)CC2)CCO1 ZINC000126119870 685064300 /nfs/dbraw/zinc/06/43/00/685064300.db2.gz VNWNOXUGWVLZPE-SNVBAGLBSA-N 1 0 326.440 -1.186 10 0 EAAERO C[NH2+]C[C@H]1CN(S(=O)(=O)C2CCS(=O)(=O)CC2)CCO1 ZINC000126120115 685064526 /nfs/dbraw/zinc/06/45/26/685064526.db2.gz VNWNOXUGWVLZPE-JTQLQIEISA-N 1 0 326.440 -1.186 10 0 EAAERO CN(C[C@@H]1C[NH2+]CCO1)S(=O)(=O)C1CCS(=O)(=O)CC1 ZINC000126212000 685064266 /nfs/dbraw/zinc/06/42/66/685064266.db2.gz IITSFKFUEPEYPJ-JTQLQIEISA-N 1 0 326.440 -1.186 10 0 EAAERO CN(C[C@H]1C[NH2+]CCO1)S(=O)(=O)C1CCS(=O)(=O)CC1 ZINC000126212276 685064437 /nfs/dbraw/zinc/06/44/37/685064437.db2.gz IITSFKFUEPEYPJ-SNVBAGLBSA-N 1 0 326.440 -1.186 10 0 EAAERO NC(=O)CN(CC(N)=O)S(=O)(=O)c1ccc(C[NH3+])cc1Cl ZINC000126374698 685065075 /nfs/dbraw/zinc/06/50/75/685065075.db2.gz RJIGFMFUEOMYRQ-UHFFFAOYSA-N 1 0 334.785 -1.240 10 0 EAAERO NC(=O)CN(CC(N)=O)S(=O)(=O)c1ccc(C[NH3+])c(Cl)c1 ZINC000126374932 685064968 /nfs/dbraw/zinc/06/49/68/685064968.db2.gz 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