smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(S(=O)(=O)N(C)CC(=O)N2CC[NH2+]CC2)ccc1Br ZINC000261958102 530184820 /nfs/dbraw/zinc/18/48/20/530184820.db2.gz OGJNSBIQDOJOQW-UHFFFAOYSA-N 1 0 390.303 0.810 10 0 GCAERO CC[NH+]1CCN(CCNC(=O)c2cnn3cc(Br)cnc23)CC1 ZINC000094134469 530239236 /nfs/dbraw/zinc/23/92/36/530239236.db2.gz HDVBPIMGIPGXHC-UHFFFAOYSA-N 1 0 381.278 0.859 10 0 GCAERO COc1cc(CNC[C@H]2C[NH2+]C[C@H]2O)cc(I)c1OC ZINC000262113510 530262142 /nfs/dbraw/zinc/26/21/42/530262142.db2.gz KVOXQZNVBMJOPD-CMPLNLGQSA-N 1 0 392.237 0.978 10 0 GCAERO CC(C)C[N@@H+]1CCC[C@@H]1CNC(=O)Cn1cc(Br)c(=O)[nH]c1=O ZINC000119465064 530268043 /nfs/dbraw/zinc/26/80/43/530268043.db2.gz AUMZOZZPYKBGDV-LLVKDONJSA-N 1 0 387.278 0.536 10 0 GCAERO CC[NH+]1CCC(CCNC(=O)C(=O)N(C)[C@H](C)[C@H](C)S(C)(=O)=O)CC1 ZINC000570072340 530315118 /nfs/dbraw/zinc/31/51/18/530315118.db2.gz XGZVJBKPIMRFBI-KGLIPLIRSA-N 1 0 375.535 0.505 10 0 GCAERO CCS(=O)(=O)N(C)CC(=O)N[C@H]1C[NH2+]CC[C@H]1c1ccc(F)c(F)c1 ZINC000249034612 530331520 /nfs/dbraw/zinc/33/15/20/530331520.db2.gz FVMRKSJJKJCTGM-WFASDCNBSA-N 1 0 375.441 0.808 10 0 GCAERO CC(=O)N1CCN(C(=O)C[NH2+][C@@](C)(CO)c2ccc(Br)cc2)CC1 ZINC000286261323 530400030 /nfs/dbraw/zinc/40/00/30/530400030.db2.gz AZPAVCJKUMLRHJ-KRWDZBQOSA-N 1 0 398.301 0.937 10 0 GCAERO O=S(=O)(c1ccc(I)cc1)N1CCO[C@@H]2C[NH2+]C[C@@H]21 ZINC000591452076 530408474 /nfs/dbraw/zinc/40/84/74/530408474.db2.gz ZDWSICWAJYHKBS-NWDGAFQWSA-N 1 0 394.234 0.653 10 0 GCAERO CC[N@@H+]1CC[C@H](N(C)C(=O)Cn2cc(Br)c(=O)[nH]c2=O)[C@@H](C)C1 ZINC000253544389 530553463 /nfs/dbraw/zinc/55/34/63/530553463.db2.gz NZTATPJVQNRLKV-JQWIXIFHSA-N 1 0 387.278 0.900 10 0 GCAERO CO[C@H]1C[C@H](C(=O)N2C[C@@H]([NH+]3CCCC3)[C@@H](SC)C2)N(S(C)(=O)=O)C1 ZINC000333256795 530656292 /nfs/dbraw/zinc/65/62/92/530656292.db2.gz FLNFZYSDRVTERK-YJNKXOJESA-N 1 0 391.559 0.074 10 0 GCAERO CCC[N@H+](CC)CCNC(=O)Cc1cc(F)c(OC)c(S(N)(=O)=O)c1 ZINC000472211564 530703832 /nfs/dbraw/zinc/70/38/32/530703832.db2.gz UAEBEMHHUNZRIF-UHFFFAOYSA-N 1 0 375.466 0.872 10 0 GCAERO CC[N@@H+]1CCC[C@@H](NC(=O)C(=O)Nc2cc(Br)c(=O)n(C)c2)C1 ZINC000179554068 530726492 /nfs/dbraw/zinc/72/64/92/530726492.db2.gz ZBLSAQOFGKXGTQ-SNVBAGLBSA-N 1 0 385.262 0.687 10 0 GCAERO C[NH+](C)C[C@](C)(O)CNC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccs1 ZINC000372225040 530765263 /nfs/dbraw/zinc/76/52/63/530765263.db2.gz AQONBPXUQAQOCI-CZUORRHYSA-N 1 0 389.543 0.720 10 0 GCAERO CCCC[N@H+](C)CCNC(=O)Cc1cc(F)c(OC)c(S(N)(=O)=O)c1 ZINC000488867533 530819807 /nfs/dbraw/zinc/81/98/07/530819807.db2.gz OJWGGLHWEUFHGZ-UHFFFAOYSA-N 1 0 375.466 0.872 10 0 GCAERO Cn1cc(NC(=O)C(=O)N2CCC[N@@H+](C3CC3)CC2)cc(Br)c1=O ZINC000179619077 530852928 /nfs/dbraw/zinc/85/29/28/530852928.db2.gz LDLRYJVDXUQJRK-UHFFFAOYSA-N 1 0 397.273 0.783 10 0 GCAERO C[C@@H](C(=O)N(C)C)S(=O)(=O)N1CCC(C[NH+]2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000364762122 530861933 /nfs/dbraw/zinc/86/19/33/530861933.db2.gz YFBORQUEZZGORN-KFWWJZLASA-N 1 0 375.535 0.614 10 0 GCAERO CC(C)[N@@H+]1CCO[C@@H](CN2CCN(CCCS(=O)(=O)C(C)C)CC2)C1 ZINC000120036470 530933985 /nfs/dbraw/zinc/93/39/85/530933985.db2.gz ZPSLTYSGICUPMR-SFHVURJKSA-N 1 0 375.579 0.927 10 0 GCAERO C[N@@H+]1CC[C@H]2OCCN(C(=O)CNC(=O)c3ccc(Br)o3)[C@@H]2C1 ZINC000285729908 530961776 /nfs/dbraw/zinc/96/17/76/530961776.db2.gz KHQNDQKIPOJARA-GHMZBOCLSA-N 1 0 386.246 0.703 10 0 GCAERO C[N@@H+]1CC[C@@H]2OCCN(C(=O)CNC(=O)c3ccc(Br)o3)[C@@H]2C1 ZINC000285729911 530962073 /nfs/dbraw/zinc/96/20/73/530962073.db2.gz KHQNDQKIPOJARA-MNOVXSKESA-N 1 0 386.246 0.703 10 0 GCAERO C[C@H]1CN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)C[C@H]1N1CCOCC1 ZINC000248507901 530979697 /nfs/dbraw/zinc/97/96/97/530979697.db2.gz ZCXITNCLGOTWFF-WCQYABFASA-N 1 0 382.408 0.787 10 0 GCAERO NS(=O)(=O)c1ccc(Br)c(C(=O)N2C[C@@H]3CC[C@@H]([NH3+])[C@H]3C2)c1 ZINC000248635178 530979860 /nfs/dbraw/zinc/97/98/60/530979860.db2.gz QCXXXQBAKYOIPZ-LJUAHTATSA-N 1 0 388.287 0.906 10 0 GCAERO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)C(=O)Nc1cc(Br)cn(C)c1=O ZINC000249143678 530979898 /nfs/dbraw/zinc/97/98/98/530979898.db2.gz FZDFHGLCNXJIAN-PWSUYJOCSA-N 1 0 397.273 0.781 10 0 GCAERO O=C(CCN1C(=O)COc2cc(Br)ccc21)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000262071339 530993087 /nfs/dbraw/zinc/99/30/87/530993087.db2.gz BRONQWPATRHESA-GXFFZTMASA-N 1 0 398.257 0.261 10 0 GCAERO C[C@H]1C[NH2+]CC[C@H]1NS(=O)(=O)c1cc(Br)cc(C(N)=O)c1 ZINC000262227641 530994937 /nfs/dbraw/zinc/99/49/37/530994937.db2.gz GJOUVILBUYAVBT-QPUJVOFHSA-N 1 0 376.276 0.824 10 0 GCAERO CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)N[C@@H]2C[NH2+]CC[C@H]2C)c1 ZINC000262172980 530994978 /nfs/dbraw/zinc/99/49/78/530994978.db2.gz AWEMJSSNUSXYSA-CZUORRHYSA-N 1 0 389.543 0.993 10 0 GCAERO C[C@@H]1CC[NH2+]C[C@@H]1NS(=O)(=O)c1cc(Br)cc(C(N)=O)c1 ZINC000262294696 530995890 /nfs/dbraw/zinc/99/58/90/530995890.db2.gz NGEIBIQTGCDNHH-PELKAZGASA-N 1 0 376.276 0.824 10 0 GCAERO Cc1cc(N2C[C@H](C(=O)NC[C@@H]3C[NH2+]C[C@@H]3O)CC2=O)ccc1Br ZINC000262283733 530996078 /nfs/dbraw/zinc/99/60/78/530996078.db2.gz OBPHJPCQTDVWRP-XUJVJEKNSA-N 1 0 396.285 0.807 10 0 GCAERO CC(C)(C)NS(=O)(=O)c1cc(NC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)c(F)cc1F ZINC000262480605 530997985 /nfs/dbraw/zinc/99/79/85/530997985.db2.gz HYKWOKRYIKJYLN-PELKAZGASA-N 1 0 377.413 0.703 10 0 GCAERO C[C@H]1C[N@@H+](C2CCN(C(=O)[C@@H](NS(C)(=O)=O)C(C)(C)C)CC2)CCO1 ZINC000372071897 530988621 /nfs/dbraw/zinc/98/86/21/530988621.db2.gz VRXFMFRXKPGXCX-DZGCQCFKSA-N 1 0 375.535 0.662 10 0 GCAERO CN1CC[C@@H](NC(=O)CN2CCS(=O)(=O)CC2)[C@@H]1c1ccc(Cl)cc1 ZINC000130490114 530988734 /nfs/dbraw/zinc/98/87/34/530988734.db2.gz LRKRKHSRCJCEDQ-WBVHZDCISA-N 1 0 385.917 0.932 10 0 GCAERO CC(=O)N1CCc2cc(S(=O)(=O)N3CCO[C@H]([C@@H](C)[NH3+])C3)c(Cl)cc21 ZINC000528046434 531025504 /nfs/dbraw/zinc/02/55/04/531025504.db2.gz YTEYTJNLCISDME-BMIGLBTASA-N 1 0 387.889 0.986 10 0 GCAERO CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(C)C[C@@H]3C[NH3+])c(Cl)cc21 ZINC000528045331 531025927 /nfs/dbraw/zinc/02/59/27/531025927.db2.gz OPAUVOABPJALSO-ZDUSSCGKSA-N 1 0 386.905 0.512 10 0 GCAERO CC(=O)N1CCc2cc(S(=O)(=O)N3CCO[C@@H]([C@H](C)[NH3+])C3)c(Cl)cc21 ZINC000528046437 531025938 /nfs/dbraw/zinc/02/59/38/531025938.db2.gz YTEYTJNLCISDME-ZUZCIYMTSA-N 1 0 387.889 0.986 10 0 GCAERO [NH3+]CCNC(=O)[C@@H]1CCCN(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000262542698 531004364 /nfs/dbraw/zinc/00/43/64/531004364.db2.gz HSYSGQAVJXQBEL-GFCCVEGCSA-N 1 0 387.889 0.427 10 0 GCAERO CCS(=O)(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C[C@H]2C)c(OC)c1 ZINC000262781927 531066193 /nfs/dbraw/zinc/06/61/93/531066193.db2.gz PGGWCJRMKCELPD-DGCLKSJQSA-N 1 0 391.515 0.733 10 0 GCAERO CCS(=O)(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C[C@@H]2C)cc1F ZINC000262756050 531060880 /nfs/dbraw/zinc/06/08/80/531060880.db2.gz HYZAKWYBTJWGIA-GXFFZTMASA-N 1 0 379.479 0.864 10 0 GCAERO C[N@@H+]1CC[C@](O)(CNC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccs2)C1 ZINC000546571695 531092270 /nfs/dbraw/zinc/09/22/70/531092270.db2.gz OKPIYVHILFOUJA-BBRMVZONSA-N 1 0 387.527 0.474 10 0 GCAERO CNS(=O)(=O)c1ccc(CNC(=O)Nc2cnn(CC[NH+](C)C)c2)s1 ZINC000673871997 531119862 /nfs/dbraw/zinc/11/98/62/531119862.db2.gz YMBDJDBNQWKUAY-UHFFFAOYSA-N 1 0 386.503 0.736 10 0 GCAERO CC(C)[N@@H+]1C[C@H](C)[C@H](NC(=O)C(=O)Nc2cc(Br)c(=O)n(C)c2)C1 ZINC000246098956 531134263 /nfs/dbraw/zinc/13/42/63/531134263.db2.gz OJODOKXZBBQOKR-GXFFZTMASA-N 1 0 399.289 0.931 10 0 GCAERO Cn1ncc(Cl)c1S(=O)(=O)N1CCC[C@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000262190609 531178860 /nfs/dbraw/zinc/17/88/60/531178860.db2.gz JOZMYIFPPNDTIY-YPMHNXCESA-N 1 0 389.909 0.342 10 0 GCAERO C[C@H](CN1CC[NH+](C)CC1)NC(=O)CCn1cc(Br)ccc1=O ZINC000106928679 531196260 /nfs/dbraw/zinc/19/62/60/531196260.db2.gz RHXJLCKTKQKFKC-CYBMUJFWSA-N 1 0 385.306 0.753 10 0 GCAERO Cc1cc(N2CCCCS2(=O)=O)ccc1S(=O)(=O)NCC[NH+](C)C ZINC000012207497 204384088 /nfs/dbraw/zinc/38/40/88/204384088.db2.gz KUEPMLNJEVMIOO-UHFFFAOYSA-N 1 0 375.516 0.765 10 0 GCAERO CCN(CC[NH+](CC)CC)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccn1 ZINC000055226020 205145059 /nfs/dbraw/zinc/14/50/59/205145059.db2.gz AISSOVLVOMBZKP-GOSISDBHSA-N 1 0 375.517 0.962 10 0 GCAERO C/C=C(/C)C(=O)O[C@@H]1CC[N@@H+]2CC=C(COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)[C@@H]12 ZINC000256068607 206150497 /nfs/dbraw/zinc/15/04/97/206150497.db2.gz HRSGCYGUWHGOPY-FTAMNRKFSA-N 1 0 397.468 0.305 10 0 GCAERO CN1CCC[N@H+](C[C@@H]2CN(C(=O)c3noc4c3CCCC4)C[C@@H]2CO)CC1 ZINC000091997529 211212890 /nfs/dbraw/zinc/21/28/90/211212890.db2.gz PZFZWHRHBHOOHZ-HZPDHXFCSA-N 1 0 376.501 0.871 10 0 GCAERO COCC[N@H+](C)C[C@@H]1CN(C(=O)c2ccc3c(c2)NC(=O)CN3)C[C@@H]1CO ZINC000091254582 211187381 /nfs/dbraw/zinc/18/73/81/211187381.db2.gz PYCCSUYFAARIJQ-HUUCEWRRSA-N 1 0 376.457 0.309 10 0 GCAERO COc1cccc(CN2CCC[C@](O)(C[NH2+]CC(=O)N(C)C)C2=O)c1OC ZINC000067856676 211027018 /nfs/dbraw/zinc/02/70/18/211027018.db2.gz KNEZHUPTGJCQAP-IBGZPJMESA-N 1 0 379.457 0.235 10 0 GCAERO C[NH+]1CCN(CCNC(=O)c2cccn2-c2nnc(N3CCCC3)s2)CC1 ZINC000020980823 570568106 /nfs/dbraw/zinc/56/81/06/570568106.db2.gz VCCPQYFZMWZARE-UHFFFAOYSA-N 1 0 389.529 0.906 10 0 GCAERO CCS(=O)(=O)CCOc1ccc(S(=O)(=O)N[C@H]2CCC[NH2+][C@H]2C)cc1 ZINC000262750769 639136312 /nfs/dbraw/zinc/13/63/12/639136312.db2.gz GFRKIUKTPMEBMZ-BBRMVZONSA-N 1 0 390.527 0.919 10 0 GCAERO CCS(=O)(=O)CCOc1ccc(S(=O)(=O)N[C@H]2CC[NH2+]C[C@@H]2C)cc1 ZINC000262762335 639136995 /nfs/dbraw/zinc/13/69/95/639136995.db2.gz JZEYRLMUMQXOMV-BBRMVZONSA-N 1 0 390.527 0.776 10 0 GCAERO C[C@H]1CC[NH2+]C[C@@H]1NC(=O)CSCCOc1ccc(S(N)(=O)=O)cc1 ZINC000263164104 639157432 /nfs/dbraw/zinc/15/74/32/639157432.db2.gz ZEZIKAGGFCULAY-WFASDCNBSA-N 1 0 387.527 0.560 10 0 GCAERO COc1c(F)cc(CC(=O)N[C@H](C[NH+](C)C)C(C)C)cc1S(N)(=O)=O ZINC000733166679 639830559 /nfs/dbraw/zinc/83/05/59/639830559.db2.gz JXNNSAGINGCBBG-CYBMUJFWSA-N 1 0 375.466 0.727 10 0 GCAERO CC[N@H+](CCO)CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000184343782 639965500 /nfs/dbraw/zinc/96/55/00/639965500.db2.gz HDLWOARGUYENRG-UHFFFAOYSA-N 1 0 396.263 0.950 10 0 GCAERO C[N@@H+]1CCC[C@@H](CNC(=O)C(=O)NCCS(C)(=O)=O)[C@@H]1c1cccs1 ZINC000788393152 641367318 /nfs/dbraw/zinc/36/73/18/641367318.db2.gz WIIHPJWKTGSVCW-GXTWGEPZSA-N 1 0 387.527 0.408 10 0 GCAERO Cc1sc(Br)cc1S(=O)(=O)N(C)CC(=O)N1CC[NH2+]CC1 ZINC000122289428 641410637 /nfs/dbraw/zinc/41/06/37/641410637.db2.gz NIYWIVCDPNFYHW-UHFFFAOYSA-N 1 0 396.332 0.871 10 0 GCAERO COCC[NH2+]CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000193363874 642058393 /nfs/dbraw/zinc/05/83/93/642058393.db2.gz DLATWFGLDCTEGK-UHFFFAOYSA-N 1 0 382.236 0.872 10 0 GCAERO CC[S@@](=O)CCNC(=O)C(=O)NCC1CC[NH+](Cc2cccs2)CC1 ZINC000803221915 642173089 /nfs/dbraw/zinc/17/30/89/642173089.db2.gz UGWDQGLQUKOPKU-RUZDIDTESA-N 1 0 385.555 0.961 10 0 GCAERO COC[C@H](C)NC(=[NH2+])NCc1ccc(S(=O)(=O)N2CCOCC2)s1 ZINC000849070419 642623710 /nfs/dbraw/zinc/62/37/10/642623710.db2.gz LSVOFKDXOUVUIQ-NSHDSACASA-N 1 0 376.504 0.418 10 0 GCAERO CCOCCCNC(=[NH2+])NCc1ccc(S(=O)(=O)N2CCOCC2)s1 ZINC000849069669 642623737 /nfs/dbraw/zinc/62/37/37/642623737.db2.gz BQJSVNCJMWGWGV-UHFFFAOYSA-N 1 0 390.531 0.810 10 0 GCAERO CS(=O)(=O)N1CCc2cc(C(=O)NCCCC[NH+]3CCOCC3)ccc21 ZINC000048284991 1192175659 /nfs/dbraw/zinc/17/56/59/1192175659.db2.gz YOVAVYSUTBECLJ-UHFFFAOYSA-N 1 0 381.498 0.851 10 0 GCAERO CN([C@H](C[NH3+])C(F)(F)F)S(=O)(=O)CCCN1C(=O)c2ccccc2C1=O ZINC000663311877 1192279145 /nfs/dbraw/zinc/27/91/45/1192279145.db2.gz RMFRSCMSVXGKPV-GFCCVEGCSA-N 1 0 393.387 0.824 10 0 GCAERO CC[NH+]1CCN(c2ccc(C(=O)NCC3CN(S(C)(=O)=O)C3)cc2)CC1 ZINC000187317504 1192524011 /nfs/dbraw/zinc/52/40/11/1192524011.db2.gz HBHWSNQHZXWIRC-UHFFFAOYSA-N 1 0 380.514 0.450 10 0 GCAERO CCc1c(C(=O)N2CCC[C@H]([NH+](C)C)CC2)cnc2c1c(=O)n(C)c(=O)n2C ZINC000408383578 1192592975 /nfs/dbraw/zinc/59/29/75/1192592975.db2.gz CSARQQJUUSONOQ-ZDUSSCGKSA-N 1 0 387.484 0.751 10 0 GCAERO Cc1cc(CN(C)C(=O)C(=O)NCc2ccccc2C[N@@H+]2CC[C@H](O)C2)no1 ZINC000549826394 1192894838 /nfs/dbraw/zinc/89/48/38/1192894838.db2.gz DPNUVSFCICMIQR-SFHVURJKSA-N 1 0 386.452 0.824 10 0 GCAERO CCCn1nccc1NC(=O)C(=O)NCc1cccnc1N1CC[NH+](C)CC1 ZINC000152063338 1192903488 /nfs/dbraw/zinc/90/34/88/1192903488.db2.gz RNOTYVRTPBVHIH-UHFFFAOYSA-N 1 0 385.472 0.695 10 0 GCAERO CC[N@@H+]1CCC[C@H](NC(=O)[C@@H]2CCCC[C@@H]2C(=O)N[C@H]2CCS(=O)(=O)C2)C1 ZINC000332807920 1192904092 /nfs/dbraw/zinc/90/40/92/1192904092.db2.gz FCBPFLHWLVWXNY-NXOAAHMSSA-N 1 0 399.557 0.697 10 0 GCAERO Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@H]2C[NH2+]CC[C@@H]2C)CC1 ZINC000186660732 1184105453 /nfs/dbraw/zinc/10/54/53/1184105453.db2.gz SHUMXNYOMWUSDR-NHYWBVRUSA-N 1 0 384.502 0.806 10 0 GCAERO CC[C@@H](C)c1nnc([C@@H](C)NC(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)[nH]1 ZINC000683106240 1184120131 /nfs/dbraw/zinc/12/01/31/1184120131.db2.gz VGULTFIWEOOWFJ-VXGBXAGGSA-N 1 0 376.465 0.892 10 0 GCAERO C[N@H+](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1cnccn1 ZINC000471178259 1184343571 /nfs/dbraw/zinc/34/35/71/1184343571.db2.gz NCGHYEZYQJGAFB-UHFFFAOYSA-N 1 0 377.470 0.305 10 0 GCAERO 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OUQFQYSNOUWKOE-OAHLLOKOSA-N 1 0 377.441 0.674 10 0 GCAERO Cc1ccc(S(=O)(=O)N(C)CC(=O)NC[C@H]2CCC[N@@H+]2CCCO)cc1C ZINC000452356234 1197054065 /nfs/dbraw/zinc/05/40/65/1197054065.db2.gz ZYIZLSWSDWXMAW-QGZVFWFLSA-N 1 0 397.541 0.887 10 0 GCAERO CC(=O)c1ccc(S(=O)(=O)NCC(=O)NC[C@H]2CCCC[N@@H+]2CCO)cc1 ZINC000452389187 1197060573 /nfs/dbraw/zinc/06/05/73/1197060573.db2.gz LJZRVPCGAKTDQV-MRXNPFEDSA-N 1 0 397.497 0.131 10 0 GCAERO C[C@H]1C[N@@H+](C2CC2)C[C@H]1NC(=O)NCCN1CCN(C(=O)C2CCC2)CC1 ZINC000531804068 1197098566 /nfs/dbraw/zinc/09/85/66/1197098566.db2.gz DFUVFIACDVMEJU-MAUKXSAKSA-N 1 0 377.533 0.713 10 0 GCAERO CCNC(=O)N1CC[C@H](NC(=O)C(=O)Nc2cc(C[NH+](C)C)ccc2OC)C1 ZINC000531872984 1197102292 /nfs/dbraw/zinc/10/22/92/1197102292.db2.gz BBZIPTMQIVYSQK-AWEZNQCLSA-N 1 0 391.472 0.615 10 0 GCAERO CCOc1ccnc(N2CCC[N@H+](C[C@@H](O)COC[C@@H]3CCCO3)CC2)n1 ZINC000532013659 1197107844 /nfs/dbraw/zinc/10/78/44/1197107844.db2.gz NGAGVWUXECATJT-SJORKVTESA-N 1 0 380.489 0.944 10 0 GCAERO 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DZRCMJYKIBEWCS-FUHWJXTLSA-N 1 0 388.516 0.902 10 0 GCAERO Cn1cnc2c1c(=O)n(CCC[N@@H+]1CC[C@@]3(C1)OCc1ccccc13)c(=O)n2C ZINC000186643044 1197228599 /nfs/dbraw/zinc/22/85/99/1197228599.db2.gz NMSQCEOCFVOXAX-NRFANRHFSA-N 1 0 395.463 0.955 10 0 GCAERO C[C@H]1CN(C(=O)C2CCN(Cc3nccn3C)CC2)CC[N@@H+]1CC(C)(C)O ZINC000188714639 1197233087 /nfs/dbraw/zinc/23/30/87/1197233087.db2.gz JHRAQFQMXAFCGM-INIZCTEOSA-N 1 0 377.533 0.936 10 0 GCAERO Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CC[NH+]3CCC2CC3)C1 ZINC000188646861 1197233255 /nfs/dbraw/zinc/23/32/55/1197233255.db2.gz OVJBHKOUBLBIHV-OAHLLOKOSA-N 1 0 395.529 0.734 10 0 GCAERO CN1CCN(C(=O)CC2CCN(C(=O)NCCOCC(F)F)CC2)CC1 ZINC000190269618 1197240401 /nfs/dbraw/zinc/24/04/01/1197240401.db2.gz JLHDAENJXLGGLW-UHFFFAOYSA-N 1 0 376.448 0.854 10 0 GCAERO Cn1c2ncn(CC[N@@H+]3CC4(CCCC4)OC(C)(C)C3)c2c(=O)n(C)c1=O ZINC000190955781 1197242297 /nfs/dbraw/zinc/24/22/97/1197242297.db2.gz AYCPUNYJLBFQCG-UHFFFAOYSA-N 1 0 375.473 0.857 10 0 GCAERO C[NH+](C)CCNC(=O)c1cccc(CNC(=O)Cn2c3ccccc3[nH]c2=O)c1 ZINC000171014708 1197310639 /nfs/dbraw/zinc/31/06/39/1197310639.db2.gz BXRCWZXLBDKJPJ-UHFFFAOYSA-N 1 0 395.463 0.937 10 0 GCAERO CN1CCN(c2ncc(C[N@@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)cn2)CC1 ZINC000124489557 1197353221 /nfs/dbraw/zinc/35/32/21/1197353221.db2.gz JOXJKUMRNYNLLR-SFHVURJKSA-N 1 0 388.516 0.299 10 0 GCAERO CCNC(=O)N1CC[C@@H](NC(=O)N2CCN(C3C[C@H]4CC[C@@H](C3)[N@H+]4C)CC2)C1 ZINC000127906025 1197362739 /nfs/dbraw/zinc/36/27/39/1197362739.db2.gz BXNFUWBJDLDJDI-HRBLRVMOSA-N 1 0 392.548 0.743 10 0 GCAERO CC[NH+]1CCN(CCNC(=O)C(=O)Nc2ccccc2-n2ccc(C)n2)CC1 ZINC000130587936 1197372439 /nfs/dbraw/zinc/37/24/39/1197372439.db2.gz JPZUXLYWDRXFQB-UHFFFAOYSA-N 1 0 384.484 0.873 10 0 GCAERO C[NH+](C)CCN1C[C@H](C(=O)N[C@H]2CCN(c3ncccc3Cl)C2)CC1=O ZINC000137418501 1197392294 /nfs/dbraw/zinc/39/22/94/1197392294.db2.gz ARBBJEPYWLHCPF-KGLIPLIRSA-N 1 0 379.892 0.840 10 0 GCAERO Cn1c(C[NH+]2CCC(C(=O)N3CCc4ccccc43)CC2)cc(=O)n(C)c1=O ZINC000194969451 1197400307 /nfs/dbraw/zinc/40/03/07/1197400307.db2.gz XKFKMFKPEUBUFK-UHFFFAOYSA-N 1 0 382.464 0.885 10 0 GCAERO CCOC(=O)[C@@H]1CN(C(=O)NC2CC[NH+](C[C@H]3CCOC3)CC2)CC12COC2 ZINC000454531334 1197420599 /nfs/dbraw/zinc/42/05/99/1197420599.db2.gz WPZPGEGKUZQBGP-WBVHZDCISA-N 1 0 395.500 0.708 10 0 GCAERO COC(=O)c1ccc(S(=O)(=O)Nc2ccc(=O)n(CC[NH+](C)C)c2)cc1 ZINC000533692171 1197467941 /nfs/dbraw/zinc/46/79/41/1197467941.db2.gz SQJAUMFBUGSCFA-UHFFFAOYSA-N 1 0 379.438 0.997 10 0 GCAERO C[C@@H]([NH2+]CC1(N2CCOCC2)CCCCC1)C(=O)N(C)CC(=O)NC1CC1 ZINC000073621830 1197470518 /nfs/dbraw/zinc/47/05/18/1197470518.db2.gz URPQQINVQUFUJX-MRXNPFEDSA-N 1 0 380.533 0.737 10 0 GCAERO CC[N@@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)N2CC[C@@](O)(C(F)(F)F)C2)CC1=O ZINC000247011137 1197475177 /nfs/dbraw/zinc/47/51/77/1197475177.db2.gz QKVPYEFIIDCEFV-ZENOOKHLSA-N 1 0 377.407 0.845 10 0 GCAERO C[C@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N[C@H]1CC[N@H+](C)[C@H]1c1ccccc1 ZINC000247918724 1197477496 /nfs/dbraw/zinc/47/74/96/1197477496.db2.gz BKBLHLJEPXQWGQ-JQFCIGGWSA-N 1 0 391.497 0.649 10 0 GCAERO COC(=O)[C@@H]1[C@H]2CCC[C@H]2C[N@@H+]1CCCn1c(=O)c2c(ncn2C)n(C)c1=O ZINC000248841161 1197480255 /nfs/dbraw/zinc/48/02/55/1197480255.db2.gz NWLMZJSQSSCPNL-IHRRRGAJSA-N 1 0 389.456 0.097 10 0 GCAERO O=C(CN1CC[NH2+]C[C@H]1c1cccnc1)NCCOc1ccc2c(c1)OCO2 ZINC000261602188 1197509843 /nfs/dbraw/zinc/50/98/43/1197509843.db2.gz APELHEQIZXFWBR-KRWDZBQOSA-N 1 0 384.436 0.952 10 0 GCAERO CC(C)CN(C(=O)CN1CC[NH2+]C[C@@H]1c1nccn1C)[C@H]1CCS(=O)(=O)C1 ZINC000261661979 1197510654 /nfs/dbraw/zinc/51/06/54/1197510654.db2.gz BCDGUKVJXNDRFK-JKSUJKDBSA-N 1 0 397.545 0.038 10 0 GCAERO COCC1(CNC(=O)CCNS(=O)(=O)c2ccc(C)cc2)CC[NH2+]CC1 ZINC000261693555 1197512039 /nfs/dbraw/zinc/51/20/39/1197512039.db2.gz IOMWMEYJRUJEAE-UHFFFAOYSA-N 1 0 383.514 0.796 10 0 GCAERO C[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)Nc1ccc2c(c1F)CC[NH2+]C2 ZINC000261713269 1197512394 /nfs/dbraw/zinc/51/23/94/1197512394.db2.gz KUMVIWCYGWHPKP-SNVBAGLBSA-N 1 0 381.433 0.510 10 0 GCAERO O=C(Nc1ccc2c(c1F)CC[NH2+]C2)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 ZINC000261744616 1197513073 /nfs/dbraw/zinc/51/30/73/1197513073.db2.gz OINPRWRMOIAESC-CHWSQXEVSA-N 1 0 395.456 0.446 10 0 GCAERO C[NH2+][C@H]1CCCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)C1 ZINC000261774223 1197514215 /nfs/dbraw/zinc/51/42/15/1197514215.db2.gz RRTCWQTWGFRSOK-HNNXBMFYSA-N 1 0 381.498 0.840 10 0 GCAERO COCCN(CCOC)S(=O)(=O)N1CC[NH2+]C[C@H]1c1ccccc1OC ZINC000261806931 1197515252 /nfs/dbraw/zinc/51/52/52/1197515252.db2.gz WMGJMCDPTUNFLK-INIZCTEOSA-N 1 0 387.502 0.481 10 0 GCAERO COc1ccccc1[C@H]1C[NH2+]CCN1CCNS(=O)(=O)c1cnn(C)c1 ZINC000261804488 1197515262 /nfs/dbraw/zinc/51/52/62/1197515262.db2.gz RBSHSRDRAGFSMB-MRXNPFEDSA-N 1 0 379.486 0.354 10 0 GCAERO C[NH2+][C@@H]1CCCN(C(=O)[C@@H]2CCCC[C@@H]2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 ZINC000261798003 1197515395 /nfs/dbraw/zinc/51/53/95/1197515395.db2.gz VITPHLIFGFWAKE-LVQVYYBASA-N 1 0 385.530 0.307 10 0 GCAERO O=C(c1ccccc1S(=O)(=O)N1CCOCC1)N1CC[C@H]2C[NH2+]C[C@H]2CC1 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O=C(NC[C@@H]1C[NH2+]C[C@H]1O)c1[nH]nc2ccc(I)cc21 ZINC000262270968 530212954 /nfs/dbraw/zinc/21/29/54/530212954.db2.gz MXQPQTWPNOCBSE-WRWORJQWSA-N 1 0 386.193 0.478 10 0 GCAERO CCN1CC[C@H]2OCCN(S(=O)(=O)c3cnn(CC(F)(F)F)c3)[C@H]2C1 ZINC000328813282 530221295 /nfs/dbraw/zinc/22/12/95/530221295.db2.gz FVPFQSZTFYEZCB-QWHCGFSZSA-N 1 0 382.408 0.929 10 0 GCAERO C[C@H]1C[NH+](CCCNC(=O)NCCCN2CCCS2(=O)=O)C[C@H](C)O1 ZINC000587124247 530310191 /nfs/dbraw/zinc/31/01/91/530310191.db2.gz PXAOVMBSTVZQPY-GJZGRUSLSA-N 1 0 376.523 0.211 10 0 GCAERO C[C@@H]1C[NH+](CCCNC(=O)NCCCN2CCCS2(=O)=O)C[C@@H](C)O1 ZINC000587124250 530310320 /nfs/dbraw/zinc/31/03/20/530310320.db2.gz PXAOVMBSTVZQPY-HUUCEWRRSA-N 1 0 376.523 0.211 10 0 GCAERO CC[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)Cn1cc(Br)c(=O)[nH]c1=O ZINC000174985558 530356698 /nfs/dbraw/zinc/35/66/98/530356698.db2.gz MGINGCMDLMSMOC-WDEREUQCSA-N 1 0 385.262 0.384 10 0 GCAERO Cc1ccc(NC(=O)C(=O)N2CCO[C@@H](C[NH+](C)C)C2)c(Br)n1 ZINC000179845374 530368042 /nfs/dbraw/zinc/36/80/42/530368042.db2.gz NCCILUXRTMAQDF-NSHDSACASA-N 1 0 385.262 0.880 10 0 GCAERO CNS(=O)(=O)c1csc(C(=O)N2C[C@@H](OC)C[C@H]2C[NH+]2CCCC2)c1 ZINC000286524077 530401971 /nfs/dbraw/zinc/40/19/71/530401971.db2.gz VOIQBRYBLKBIRK-STQMWFEESA-N 1 0 387.527 0.982 10 0 GCAERO CO[C@H]1C[C@@H](C[NH+]2CCCC2)N(S(=O)(=O)c2cnc(NC(C)=O)s2)C1 ZINC000286736187 530403475 /nfs/dbraw/zinc/40/34/75/530403475.db2.gz OGDQBCDZPDMXGO-STQMWFEESA-N 1 0 388.515 0.975 10 0 GCAERO CC(C)CN(C)S(=O)(=O)N1CCN(C[C@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000408134264 530408727 /nfs/dbraw/zinc/40/87/27/530408727.db2.gz RQZMCOBSNMLDTL-KRWDZBQOSA-N 1 0 376.567 0.546 10 0 GCAERO CN(C)S(=O)(=O)[C@@H]1CN(C(=O)N[C@H]2CCCC[NH2+]C2)C[C@H]1C(F)(F)F ZINC000333721794 530442883 /nfs/dbraw/zinc/44/28/83/530442883.db2.gz UTFPOFAPWSHRKC-QJPTWQEYSA-N 1 0 386.440 0.592 10 0 GCAERO [NH3+]CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C1 ZINC000193249607 530562343 /nfs/dbraw/zinc/56/23/43/530562343.db2.gz WIKLZDLJNGTJMD-SNVBAGLBSA-N 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386.456 0.102 10 0 GCAERO C[C@@H]1C[C@@H](NC(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)C(=O)N1c1ccccc1 ZINC000676096791 1200487095 /nfs/dbraw/zinc/48/70/95/1200487095.db2.gz IGMMBLQHIVYASE-RHSMWYFYSA-N 1 0 398.467 0.693 10 0 GCAERO C[C@H](NC(=O)C(=O)Nc1cnn(CC[NH+](C)C)c1)C(=O)N1CCCC[C@H]1C ZINC000676099023 1200489614 /nfs/dbraw/zinc/48/96/14/1200489614.db2.gz ZTDURHBDIJYFAS-KGLIPLIRSA-N 1 0 378.477 0.289 10 0 GCAERO C[NH+](C)CCn1cc(NC(=O)C(=O)NCC[C@@H]2COc3ccccc3O2)cn1 ZINC000676099441 1200489812 /nfs/dbraw/zinc/48/98/12/1200489812.db2.gz AWWIUEQTEUGLQY-OAHLLOKOSA-N 1 0 387.440 0.730 10 0 GCAERO C[NH+](C)CCn1cc(NC(=O)C(=O)N[C@@H]2CCCC[C@@H]2N2CCOCC2)cn1 ZINC000676100730 1200491548 /nfs/dbraw/zinc/49/15/48/1200491548.db2.gz XYWZIJGNRKQTBT-SJORKVTESA-N 1 0 392.504 0.143 10 0 GCAERO C[NH+](C)CCn1cc(NC(=O)C(=O)N2CCC[C@@H](OCC(F)(F)F)C2)cn1 ZINC000676091186 1200493730 /nfs/dbraw/zinc/49/37/30/1200493730.db2.gz CSRMTMFYHTWKBN-CYBMUJFWSA-N 1 0 391.394 0.953 10 0 GCAERO 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392.544 0.833 10 0 GCAERO CN1C(=O)CCc2cc(NC(=O)C(=O)Nc3cnn(CC[NH+](C)C)c3)ccc21 ZINC000675608333 1200437748 /nfs/dbraw/zinc/43/77/48/1200437748.db2.gz QHCQUUWDRBRXJR-UHFFFAOYSA-N 1 0 384.440 0.931 10 0 GCAERO CN(Cc1ccccc1)C(=O)CNC(=O)C(=O)Nc1cnn(CC[NH+](C)C)c1 ZINC000676093838 1200485698 /nfs/dbraw/zinc/48/56/98/1200485698.db2.gz WXLPTBAMHOUZHD-UHFFFAOYSA-N 1 0 386.456 0.158 10 0 GCAERO CN(C[C@H]1COc2ccccc2O1)C(=O)C(=O)Nc1cnn(CC[NH+](C)C)c1 ZINC000676093337 1200486212 /nfs/dbraw/zinc/48/62/12/1200486212.db2.gz VBVTURQMSBIRNU-HNNXBMFYSA-N 1 0 387.440 0.682 10 0 GCAERO COc1ccc(O[C@@H](C)CNC(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)cc1 ZINC000676097984 1200488603 /nfs/dbraw/zinc/48/86/03/1200488603.db2.gz YZLPDGFRNYALEU-AWEZNQCLSA-N 1 0 389.456 0.976 10 0 GCAERO C[C@@H](CNC(=O)C(=O)Nc1cnn(CC[NH+](C)C)c1)N1CCc2ccccc2C1 ZINC000676088611 1200493164 /nfs/dbraw/zinc/49/31/64/1200493164.db2.gz CQLBZVGFUHXSNV-INIZCTEOSA-N 1 0 398.511 0.946 10 0 GCAERO CC(C)(C)n1cnc(NC(=O)C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)n1 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ZINC000262255629 530212798 /nfs/dbraw/zinc/21/27/98/530212798.db2.gz LWXDCRKSUMGDCZ-SKDRFNHKSA-N 1 0 376.194 0.367 10 0 GCAERO C[C@H](NC(=O)CN(C)CC(=O)N1CC[NH2+]CC1)c1ccc(Br)cc1 ZINC000261814969 530273294 /nfs/dbraw/zinc/27/32/94/530273294.db2.gz GUZNLKSXTOIVCQ-ZDUSSCGKSA-N 1 0 397.317 0.990 10 0 GCAERO CNS(=O)(=O)c1ccc(S(=O)(=O)NCC2([NH3+])CCCCCC2)cc1 ZINC000261628092 530277061 /nfs/dbraw/zinc/27/70/61/530277061.db2.gz CTOWMKZFBJRPOT-UHFFFAOYSA-N 1 0 375.516 0.925 10 0 GCAERO CC[N@@H+]1CC[C@@H](N(C)C(=O)Cn2cc(Br)c(=O)[nH]c2=O)[C@H](C)C1 ZINC000127282871 530281650 /nfs/dbraw/zinc/28/16/50/530281650.db2.gz NZTATPJVQNRLKV-ZYHUDNBSSA-N 1 0 387.278 0.488 10 0 GCAERO CC(C)C[C@@H](C[NH+](C)C)NC(=O)Cn1cc(Br)c(=O)[nH]c1=O ZINC000120222475 530269526 /nfs/dbraw/zinc/26/95/26/530269526.db2.gz JRTSKNIXEOBCGD-JTQLQIEISA-N 1 0 375.267 0.392 10 0 GCAERO COCC[N@@H+]1CCCN(C(=O)c2cnn(C)c2I)CC1 ZINC000294361114 530303659 /nfs/dbraw/zinc/30/36/59/530303659.db2.gz ZUVLOWCEHCRYGR-UHFFFAOYSA-N 1 0 392.241 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ZINC000655514606 530453403 /nfs/dbraw/zinc/45/34/03/530453403.db2.gz ATGGRXZIHHGGGP-LBPRGKRZSA-N 1 0 381.376 0.563 10 0 GCAERO [NH3+]CCCOCCNS(=O)(=O)c1ccc(I)cc1 ZINC000599110558 530466540 /nfs/dbraw/zinc/46/65/40/530466540.db2.gz XMRNKNPCXFWCEV-UHFFFAOYSA-N 1 0 384.239 0.935 10 0 GCAERO CCN1CCC[C@@H](NS(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)C1 ZINC000328835394 530518260 /nfs/dbraw/zinc/51/82/60/530518260.db2.gz XBXHJIYKQWUJJQ-CQSZACIVSA-N 1 0 387.527 0.890 10 0 GCAERO CC[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1ccc(S(=O)(=O)NC)cc1 ZINC000266280741 530613664 /nfs/dbraw/zinc/61/36/64/530613664.db2.gz JDKVRLXKRBUBIG-KGLIPLIRSA-N 1 0 387.527 0.842 10 0 GCAERO CCC[N@@H+]1CCC[C@H]1C(=O)N1CCN(S(=O)(=O)CCOC(C)C)CC1 ZINC000473520324 530712390 /nfs/dbraw/zinc/71/23/90/530712390.db2.gz CMTMFSPPMCWCCI-INIZCTEOSA-N 1 0 375.535 0.760 10 0 GCAERO COc1ccc(Br)cc1S(=O)(=O)NCC(=O)N1CC[NH2+]CC1 ZINC000386786253 530769083 /nfs/dbraw/zinc/76/90/83/530769083.db2.gz KUQJLZQKWCKJJU-UHFFFAOYSA-N 1 0 392.275 0.168 10 0 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/nfs/dbraw/zinc/97/96/23/530979623.db2.gz HISYGBVMSGYGAP-PWSUYJOCSA-N 1 0 397.273 0.781 10 0 GCAERO Cc1c(C(=O)NC[C@H]2C[NH2+]C[C@H]2O)nnn1-c1cccc(Br)c1 ZINC000262407379 530981998 /nfs/dbraw/zinc/98/19/98/530981998.db2.gz YYJCCJACEGPQCQ-ZWNOBZJWSA-N 1 0 380.246 0.648 10 0 GCAERO [NH3+]C1(C(=O)Nc2ccc(S(=O)(=O)NCC(F)(F)F)cc2)CCOCC1 ZINC000261885983 530991294 /nfs/dbraw/zinc/99/12/94/530991294.db2.gz PWIKXOWIUNWSPS-UHFFFAOYSA-N 1 0 381.376 0.974 10 0 GCAERO NS(=O)(=O)c1cccc(S(=O)(=O)N(CC[NH3+])CCc2ccccc2)c1 ZINC000262022100 530992336 /nfs/dbraw/zinc/99/23/36/530992336.db2.gz NFVVCTPEXPICFO-UHFFFAOYSA-N 1 0 383.495 0.526 10 0 GCAERO C[N@@H+]1CCC[C@H](CNC(=O)CN2CCS(=O)(=O)CC2)[C@H]1c1cccs1 ZINC000525035062 530992279 /nfs/dbraw/zinc/99/22/79/530992279.db2.gz OKKJTZXXOGKIBC-PBHICJAKSA-N 1 0 385.555 0.978 10 0 GCAERO COC(=O)c1ccc(S(=O)(=O)NCCCN2CC[NH2+]CC2)cc1Cl ZINC000262110362 530993759 /nfs/dbraw/zinc/99/37/59/530993759.db2.gz GRMPBMJOKGDIML-UHFFFAOYSA-N 1 0 375.878 0.700 10 0 GCAERO O=C(NC[C@@H]1C[NH2+]C[C@@H]1O)[C@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000262325049 530996579 /nfs/dbraw/zinc/99/65/79/530996579.db2.gz RQXGMLVQZRUHBP-MJVIPROJSA-N 1 0 382.258 0.499 10 0 GCAERO CCS(=O)(=O)c1ccc(S(=O)(=O)NC[C@@]2(COC)CCC[NH2+]2)cc1 ZINC000262388495 530996876 /nfs/dbraw/zinc/99/68/76/530996876.db2.gz YQQKCGLRILXSAA-OAHLLOKOSA-N 1 0 376.500 0.527 10 0 GCAERO O=C(CC[C@@H]1CC[NH2+]C1)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 ZINC000261923787 530990873 /nfs/dbraw/zinc/99/08/73/530990873.db2.gz XYXXXHAPUYZOGN-CYBMUJFWSA-N 1 0 387.527 0.775 10 0 GCAERO CCS(=O)(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C[C@H]2C)cc1F ZINC000262756057 531060824 /nfs/dbraw/zinc/06/08/24/531060824.db2.gz HYZAKWYBTJWGIA-ZWNOBZJWSA-N 1 0 379.479 0.864 10 0 GCAERO CN(CCNC(=O)NCCNc1cc[nH+]cc1)S(=O)(=O)c1cccs1 ZINC000435795607 531143223 /nfs/dbraw/zinc/14/32/23/531143223.db2.gz ROUYQHVLAZZMPO-UHFFFAOYSA-N 1 0 383.499 0.597 10 0 GCAERO CNS(=O)(=O)c1cccc([C@H](C)[NH2+]CCCN2CCCS2(=O)=O)c1 ZINC000678582509 531152242 /nfs/dbraw/zinc/15/22/42/531152242.db2.gz JHVPWKQVILKGOJ-ZDUSSCGKSA-N 1 0 375.516 0.671 10 0 GCAERO CNS(=O)(=O)c1ccc([C@H](C)[NH2+]CCCN2CCCS2(=O)=O)cc1 ZINC000678583561 531152678 /nfs/dbraw/zinc/15/26/78/531152678.db2.gz VXACMSJWXRMZMA-ZDUSSCGKSA-N 1 0 375.516 0.671 10 0 GCAERO CC1=CC[N@H+](CCNC(=O)N[C@H](CS(=O)(=O)N(C)C)C(F)(F)F)CC1 ZINC000553747052 531156274 /nfs/dbraw/zinc/15/62/74/531156274.db2.gz IKYXNUZPYFSNRD-GFCCVEGCSA-N 1 0 386.440 0.760 10 0 GCAERO Cn1ncc(Cl)c1S(=O)(=O)N1CCC[C@@H](CNC(=O)[C@H]2CCC[NH2+]2)C1 ZINC000262190608 531178749 /nfs/dbraw/zinc/17/87/49/531178749.db2.gz JOZMYIFPPNDTIY-WCQYABFASA-N 1 0 389.909 0.342 10 0 GCAERO CCN(CC[NH+](CC)CC)C(=O)C[C@H]1C(=O)NCCN1Cc1ccccn1 ZINC000055226022 205145313 /nfs/dbraw/zinc/14/53/13/205145313.db2.gz AISSOVLVOMBZKP-SFHVURJKSA-N 1 0 375.517 0.962 10 0 GCAERO CN(CC(=O)NCCCOCCOCCOCCC[NH3+])C(=O)OC(C)(C)C ZINC000065734346 205238956 /nfs/dbraw/zinc/23/89/56/205238956.db2.gz NIIIDBLEQAMQDF-UHFFFAOYSA-N 1 0 391.509 0.758 10 0 in-vitro GCAERO O=S(=O)(c1ccc(F)cc1)N1C[C@@H]2[C@H](C1)OCCN2CC[NH+]1CCCC1 ZINC000096081808 211300616 /nfs/dbraw/zinc/30/06/16/211300616.db2.gz KCMZVNQBOCAHGB-MSOLQXFVSA-N 1 0 383.489 0.995 10 0 GCAERO CC(C)C[C@H](NC(=O)[C@@H]([NH2+]C[C@@H](O)C(N)=O)C(C)C)C(=O)Nc1ccccc1 ZINC000071788330 211062452 /nfs/dbraw/zinc/06/24/52/211062452.db2.gz UWGFWYRNJPCAKW-BBWFWOEESA-N 1 0 392.500 0.616 10 0 GCAERO C[NH+]1CCN(CCCNC(=O)Cn2c(=O)c3cccn3c3cccnc32)CC1 ZINC000020512315 210343965 /nfs/dbraw/zinc/34/39/65/210343965.db2.gz OVTPBRPWIMOARI-UHFFFAOYSA-N 1 0 382.468 0.403 10 0 GCAERO O=C(NC[C@H]1O[C@H](Cc2cc(CN3CC[NH2+]CC3)on2)CC[C@@H]1O)C1CCC1 ZINC000077263559 560046580 /nfs/dbraw/zinc/04/65/80/560046580.db2.gz YQAOTYAEMWSIDF-YTQUADARSA-N 1 0 392.500 0.447 10 0 biogenic GCAERO O=C([C@H]1C[N@@H+](CC2(O)CCC2)C[C@@H]1C(F)(F)F)N1CCS(=O)(=O)CC1 ZINC000888103425 638648070 /nfs/dbraw/zinc/64/80/70/638648070.db2.gz ZUBPKNQIZHSEFA-RYUDHWBXSA-N 1 0 384.420 0.269 10 0 GCAERO CN(C)c1ccc(S(=O)(=O)NC[C@@H](N2CC[NH2+]CC2)C(F)(F)F)cc1 ZINC000261735458 638666148 /nfs/dbraw/zinc/66/61/48/638666148.db2.gz OSALYMARMILHFC-CQSZACIVSA-N 1 0 380.436 0.867 10 0 GCAERO CCS(=O)(=O)CCOc1ccc(S(=O)(=O)N[C@@H]2C[NH2+]CC[C@@H]2C)cc1 ZINC000262775031 639138170 /nfs/dbraw/zinc/13/81/70/639138170.db2.gz NFGIRMUHDVQJGF-XJKSGUPXSA-N 1 0 390.527 0.776 10 0 GCAERO C[C@@H]1CC[NH2+]C[C@@H]1NC(=O)CSCCOc1ccc(S(N)(=O)=O)cc1 ZINC000263164101 639158098 /nfs/dbraw/zinc/15/80/98/639158098.db2.gz ZEZIKAGGFCULAY-DOMZBBRYSA-N 1 0 387.527 0.560 10 0 GCAERO CC(=O)N1CCN(C(=O)CC[NH2+]C[C@@](C)(O)C(F)(F)C(F)(F)F)CC1 ZINC000905102657 639291486 /nfs/dbraw/zinc/29/14/86/639291486.db2.gz UTTIKPKZGRAZHX-GFCCVEGCSA-N 1 0 375.338 0.605 10 0 GCAERO COc1nc(Br)ccc1NC(=O)C(=O)NCCNc1cc[nH+]cc1 ZINC000789571449 641393191 /nfs/dbraw/zinc/39/31/91/641393191.db2.gz OCLCRLSMUYQLCV-UHFFFAOYSA-N 1 0 394.229 0.836 10 0 GCAERO CC(=O)N1CCc2sc(S(=O)(=O)N[C@@H]3C[NH2+]CCC3(F)F)cc2C1 ZINC000850588255 642684284 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GCAERO CNS(=O)(=O)c1cccc(NC(=O)C(=O)NC2CC[NH+](C(C)(C)C)CC2)c1 ZINC000473243265 1192571152 /nfs/dbraw/zinc/57/11/52/1192571152.db2.gz UQSRZDFNRCVILP-UHFFFAOYSA-N 1 0 396.513 0.912 10 0 GCAERO CC(=O)c1cccc(S(=O)(=O)NCC(=O)N2CC[C@@H](N3CCC3)[C@@H](F)C2)c1 ZINC000614102994 1192905094 /nfs/dbraw/zinc/90/50/94/1192905094.db2.gz AFCXHJCKSNTDCN-DLBZAZTESA-N 1 0 397.472 0.812 10 0 GCAERO CC[N@@H+]1CC[C@@H](N(C)C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)[C@@H](C)C1 ZINC000246011485 1192915077 /nfs/dbraw/zinc/91/50/77/1192915077.db2.gz LBWZKJRKPGENTE-SWLSCSKDSA-N 1 0 388.472 0.826 10 0 GCAERO CCOc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)CN1CCOCC1=O ZINC000547736045 1184450293 /nfs/dbraw/zinc/45/02/93/1184450293.db2.gz LUMAMMHUODDFET-UHFFFAOYSA-N 1 0 376.457 0.634 10 0 GCAERO C[C@H]([NH2+][C@@H](C)c1ccc(-n2cncn2)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000121097910 1184674134 /nfs/dbraw/zinc/67/41/34/1184674134.db2.gz RAUPOSONWFTGCR-KCQAQPDRSA-N 1 0 377.470 0.610 10 0 GCAERO CN1CCC([NH+]2CCC(NC(=O)C(=O)N3CCN4CCCC[C@@H]4C3)CC2)CC1 ZINC000580909113 1185412910 /nfs/dbraw/zinc/41/29/10/1185412910.db2.gz LSWTTZCNYHTRMZ-LJQANCHMSA-N 1 0 391.560 0.358 10 0 GCAERO C[NH+](C)CCNC(=O)c1ccc(NC(=O)[C@@](C)(O)Cn2ccccc2=O)cc1 ZINC000684162094 1185535485 /nfs/dbraw/zinc/53/54/85/1185535485.db2.gz UVXLELGDNPJYLV-FQEVSTJZSA-N 1 0 386.452 0.529 10 0 GCAERO CCS(=O)(=O)N(C)C1CCN(CC(=O)NC2CC[NH+](C3CC3)CC2)CC1 ZINC000066879188 1185554150 /nfs/dbraw/zinc/55/41/50/1185554150.db2.gz ZYNDMWXYAMKSPI-UHFFFAOYSA-N 1 0 386.562 0.475 10 0 GCAERO C[C@H](C(=O)N1CCC(C(N)=O)CC1)[N@H+](C)C[C@@H]1C[C@H](F)CN1c1ccncn1 ZINC000684206767 1185616856 /nfs/dbraw/zinc/61/68/56/1185616856.db2.gz JDTQLPMVGJVBFH-KBMXLJTQSA-N 1 0 392.479 0.438 10 0 GCAERO C[C@H](C[NH+]1CCCCC1)NC(=O)N[C@H]1CCCN(c2nccn(C)c2=O)C1 ZINC000276225433 1185701110 /nfs/dbraw/zinc/70/11/10/1185701110.db2.gz DQQXTRDCMCYBLT-CVEARBPZSA-N 1 0 376.505 0.923 10 0 GCAERO C[C@H](C[NH+]1CCCCC1)NC(=O)N[C@@H]1CCCN(c2nccn(C)c2=O)C1 ZINC000276225449 1185701124 /nfs/dbraw/zinc/70/11/24/1185701124.db2.gz DQQXTRDCMCYBLT-HZPDHXFCSA-N 1 0 376.505 0.923 10 0 GCAERO C[C@@H]1CN(C(=O)C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C23CCCC3)C[C@H]1N1CCOCC1 ZINC000581752770 1185878610 /nfs/dbraw/zinc/87/86/10/1185878610.db2.gz SFXSMTZLYOIMQM-ILOCAZANSA-N 1 0 391.512 0.629 10 0 GCAERO C[C@@](O)(Cn1ccccc1=O)C(=O)NCC1([NH+]2CCCCC2)CCOCC1 ZINC000548389352 1186037915 /nfs/dbraw/zinc/03/79/15/1186037915.db2.gz TXHKNPFKIGFPKY-LJQANCHMSA-N 1 0 377.485 0.751 10 0 GCAERO NC(=O)N[C@H]1CCN(C(=O)NCc2ccccc2C[NH+]2CCC(O)CC2)C1 ZINC000535677296 1186196544 /nfs/dbraw/zinc/19/65/44/1186196544.db2.gz TYVIEFJIUGVFFR-INIZCTEOSA-N 1 0 375.473 0.596 10 0 GCAERO O=C(NC[C@H](O)Cn1ccnn1)NCC1CC[NH+](Cc2cccs2)CC1 ZINC000458090265 1186200305 /nfs/dbraw/zinc/20/03/05/1186200305.db2.gz DZIPCEUPKAZQBW-HNNXBMFYSA-N 1 0 378.502 0.912 10 0 GCAERO O=C(NC[C@H](O)Cn1ccnn1)NC[C@H]1CCC[N@H+](Cc2cccs2)C1 ZINC000458118941 1186205485 /nfs/dbraw/zinc/20/54/85/1186205485.db2.gz 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399.488 0.699 10 0 GCAERO Cn1cc(C[NH2+][C@H]2C[C@H]3C[C@@H](C2)N(C(=O)OC(C)(C)C)C3)c(=O)n(C)c1=O ZINC000709411571 1200590790 /nfs/dbraw/zinc/59/07/90/1200590790.db2.gz JLMJGDLNQVPBLX-QEJZJMRPSA-N 1 0 378.473 0.962 10 0 GCAERO C[C@H](CN1CC[NH+](C)CC1)NC(=O)C(=O)Nc1cc(C2(C)CCCC2)on1 ZINC000434910025 1200653595 /nfs/dbraw/zinc/65/35/95/1200653595.db2.gz RYXMQEZKBYBFLJ-CQSZACIVSA-N 1 0 377.489 1.197 10 0 GCAERO C[NH+]1CCC(n2ccc(NC(=O)C(=O)N[C@H](CO)CC3CCCC3)n2)CC1 ZINC000559029869 1200673951 /nfs/dbraw/zinc/67/39/51/1200673951.db2.gz RPROCAMRHSQDSU-HNNXBMFYSA-N 1 0 377.489 1.146 10 0 GCAERO CC[NH+](CC)CCOc1ccc(NC(=O)C(=O)N(C)Cc2nnnn2C)cc1 ZINC000466682543 1200872430 /nfs/dbraw/zinc/87/24/30/1200872430.db2.gz YYEGZSUFZVGXPQ-UHFFFAOYSA-N 1 0 389.460 0.528 10 0 GCAERO COC[C@@H](NC(=O)C(=O)Nc1ccn(CC[NH+](C)C)n1)c1ccc(F)cc1 ZINC000446746999 1200905602 /nfs/dbraw/zinc/90/56/02/1200905602.db2.gz YKWPZIMJFBWACC-OAHLLOKOSA-N 1 0 377.420 1.026 10 0 GCAERO 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392.931 0.923 10 0 GCAERO C[NH+](C)CCOc1ccc(C=CC(=O)N2CCC[C@]3(C2)NC(=O)NC3=O)cc1 ZINC000790239940 1205459744 /nfs/dbraw/zinc/45/97/44/1205459744.db2.gz QNRDOMVCWMKKNG-QKWWCAPFSA-N 1 0 386.452 0.841 10 0 GCAERO COc1ccc(OC)c(C2=NO[C@H](C(=O)N3CCN(CC[NH+](C)C)CC3)C2)c1 ZINC000792027048 1205483057 /nfs/dbraw/zinc/48/30/57/1205483057.db2.gz GBCVLZXZMZWVAI-IBGZPJMESA-N 1 0 390.484 0.903 10 0 GCAERO COC(=O)C(C)(C)N1CCN(C(=O)C(=O)NC[C@H](C)[NH+]2CCCCC2)CC1 ZINC000793720752 1205503566 /nfs/dbraw/zinc/50/35/66/1205503566.db2.gz HOFNAVJLUZSSGH-HNNXBMFYSA-N 1 0 382.505 0.073 10 0 GCAERO COCC[N@@H+]1CC[C@H](NC(=O)C(=O)N2CCn3c(C(C)C)nnc3[C@H]2C)C1 ZINC000804899780 1205527919 /nfs/dbraw/zinc/52/79/19/1205527919.db2.gz IQHIDUKTQQVJNN-KGLIPLIRSA-N 1 0 378.477 0.142 10 0 GCAERO COc1ccc(C)cc1[C@]1(C)NC(=O)N(CC(=O)N[C@@H](C)C[NH+](C)C)C1=O ZINC000805427309 1205535997 /nfs/dbraw/zinc/53/59/97/1205535997.db2.gz VJXFRIJVZYSPLM-DJJJIMSYSA-N 1 0 376.457 0.837 10 0 GCAERO 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383.495 0.677 10 0 GCAERO [NH3+]C1C[C@H]2CCC[C@@H](C1)C2NC(=O)Cn1cc(Br)c(=O)[nH]c1=O ZINC000261598496 530988799 /nfs/dbraw/zinc/98/87/99/530988799.db2.gz ANZJSPAJKLYGSI-HMKSTLMESA-N 1 0 385.262 0.734 10 0 GCAERO COCC[N@@H+]1CCC[C@H]1CNC(=O)c1nc2ncc(Br)cn2n1 ZINC000069499584 531055739 /nfs/dbraw/zinc/05/57/39/531055739.db2.gz CSMIXASIOHVGHB-NSHDSACASA-N 1 0 383.250 0.727 10 0 GCAERO [NH3+]CCCNS(=O)(=O)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1 ZINC000262727762 531056680 /nfs/dbraw/zinc/05/66/80/531056680.db2.gz BNTKOSYFKLVBHY-UHFFFAOYSA-N 1 0 375.394 0.154 10 0 GCAERO C[C@@H]1CN(CC(C)(C)O)CCN1C(=O)N[C@@H]1CCCC[C@H]1S(C)(=O)=O ZINC000368646771 531087589 /nfs/dbraw/zinc/08/75/89/531087589.db2.gz WEORCIXRTDAXBX-RBSFLKMASA-N 1 0 375.535 0.829 10 0 GCAERO C[N@@H+]1CC[C@](O)(CNC(=O)[C@H]2CCCCN2S(=O)(=O)c2cccs2)C1 ZINC000546571696 531092290 /nfs/dbraw/zinc/09/22/90/531092290.db2.gz OKPIYVHILFOUJA-CJNGLKHVSA-N 1 0 387.527 0.474 10 0 GCAERO C[C@H]1C[N@H+](CCCNC(=O)NCCCN2CCCS2(=O)=O)CCCO1 ZINC000683374515 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biogenic GCAERO [NH3+]CCCC[C@@H]1NC(=O)[C@H]2CN(Cc3cccc4ncccc34)CCN2C1=O ZINC000014533254 570848169 /nfs/dbraw/zinc/84/81/69/570848169.db2.gz JRJAPKDRIGXGFS-RBUKOAKNSA-N 1 0 381.480 0.875 10 0 GCAERO CC[N@@H+]1CCC[C@H](NC(=O)Cn2cnc3c(c(Br)nn3C)c2=O)C1 ZINC000066076485 638580017 /nfs/dbraw/zinc/58/00/17/638580017.db2.gz KJPVQFICQSWMDI-JTQLQIEISA-N 1 0 397.277 0.493 10 0 GCAERO CCS(=O)(=O)CCOc1ccc(S(=O)(=O)N[C@@H]2CCC[C@@H]2C[NH3+])cc1 ZINC000262728632 639133893 /nfs/dbraw/zinc/13/38/93/639133893.db2.gz CDWXRUWJYGVSOM-CZUORRHYSA-N 1 0 390.527 0.906 10 0 GCAERO CCCS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCC(CO)([NH2+]C(C)C)CC1 ZINC000908591100 639462790 /nfs/dbraw/zinc/46/27/90/639462790.db2.gz ORRPOCCNZHNFKP-OAHLLOKOSA-N 1 0 375.535 0.542 10 0 GCAERO CCS(=O)(=O)CCOc1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C[C@@H]2C)cc1 ZINC000262762341 639881016 /nfs/dbraw/zinc/88/10/16/639881016.db2.gz JZEYRLMUMQXOMV-XJKSGUPXSA-N 1 0 390.527 0.776 10 0 GCAERO Cc1nn(C)c(Cl)c1S(=O)(=O)NC[C@@H](C(C)C)N1CC[NH+](C)CC1 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0.812 10 0 GCAERO Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@@H]2C[NH2+]CC[C@@H]2C)CC1 ZINC000186660712 1184105075 /nfs/dbraw/zinc/10/50/75/1184105075.db2.gz SHUMXNYOMWUSDR-XHDPSFHLSA-N 1 0 384.502 0.806 10 0 GCAERO CC[C@@H](C)c1nnc([C@H](C)NC(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)[nH]1 ZINC000683106213 1184120061 /nfs/dbraw/zinc/12/00/61/1184120061.db2.gz VGULTFIWEOOWFJ-NEPJUHHUSA-N 1 0 376.465 0.892 10 0 GCAERO C[C@H](Cc1ccc(O)cc1)N(C)C(=O)C(=O)NCCCC[NH+]1CCN(C)CC1 ZINC000579866397 1184408270 /nfs/dbraw/zinc/40/82/70/1184408270.db2.gz PZNRKUXZWZBZBO-QGZVFWFLSA-N 1 0 390.528 0.925 10 0 GCAERO C[C@@H]1CN(C(=O)[C@](C)(O)Cn2ccccc2=O)CC[C@@H]1[NH+]1CCN(C)CC1 ZINC000547737821 1184452645 /nfs/dbraw/zinc/45/26/45/1184452645.db2.gz JFLIEMUURNIQEJ-FUHIMQAGSA-N 1 0 376.501 0.084 10 0 GCAERO COCC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O ZINC000069527292 1184522251 /nfs/dbraw/zinc/52/22/51/1184522251.db2.gz QKQGDGOBKMBNQN-INIZCTEOSA-N 1 0 381.498 0.849 10 0 GCAERO CC(C)(O)C[NH+]1CCN(C(=O)NCc2cccc(N3CCOCC3)n2)CC1 ZINC000547861798 1184722222 /nfs/dbraw/zinc/72/22/22/1184722222.db2.gz DARYPWWRNMMZOH-UHFFFAOYSA-N 1 0 377.489 0.516 10 0 GCAERO COC(=O)c1ccc(S(=O)(=O)NCCC[N@@H+]2CCC[C@H](C(N)=O)C2)c(C)c1 ZINC000609075850 1184829402 /nfs/dbraw/zinc/82/94/02/1184829402.db2.gz ABLDYUBVPFCCRE-HNNXBMFYSA-N 1 0 397.497 0.647 10 0 GCAERO CNC(=O)c1cncc(/C=C\C(=O)NC[C@@H](O)C[N@@H+]2CCc3ccccc3C2)c1 ZINC000255121267 1184843945 /nfs/dbraw/zinc/84/39/45/1184843945.db2.gz IRWLOWUSQQMJTN-PXDRNWIDSA-N 1 0 394.475 0.990 10 0 GCAERO CC[N@@H+]1CCCC[C@H]1CNC(=O)N[C@@H]1CCCN(c2nccn(C)c2=O)C1 ZINC000275740295 1184994210 /nfs/dbraw/zinc/99/42/10/1184994210.db2.gz QCHSXKBCZMQTHQ-CVEARBPZSA-N 1 0 376.505 0.923 10 0 GCAERO CC[N@@H+]1CCCC[C@@H]1CNC(=O)N[C@H]1CCCN(c2nccn(C)c2=O)C1 ZINC000275740305 1184994342 /nfs/dbraw/zinc/99/43/42/1184994342.db2.gz QCHSXKBCZMQTHQ-JKSUJKDBSA-N 1 0 376.505 0.923 10 0 GCAERO C[C@H]1CCC[N@H+](CCNC(=O)C(=O)N2CCN(c3ccc(F)cn3)CC2)C1 ZINC000580174375 1185104607 /nfs/dbraw/zinc/10/46/07/1185104607.db2.gz LSXVBXNXZYQYGV-HNNXBMFYSA-N 1 0 377.464 0.717 10 0 GCAERO C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)NCCCN1CCCS1(=O)=O ZINC000683829570 1185104931 /nfs/dbraw/zinc/10/49/31/1185104931.db2.gz FJRHYWIDNJUWOV-HNNXBMFYSA-N 1 0 388.534 0.307 10 0 GCAERO NS(=O)(=O)c1ccccc1N1CCN(C(=O)[C@H]2CCC[N@@H+]2C2CC2)CC1 ZINC000683875437 1185168192 /nfs/dbraw/zinc/16/81/92/1185168192.db2.gz UZOPULFCLGLAOH-MRXNPFEDSA-N 1 0 378.498 0.609 10 0 GCAERO C[N@@H+]1CCCC[C@H]1CN1CCN(C(=O)c2ccnc3c(C(N)=O)cnn32)CC1 ZINC000155689896 1185180320 /nfs/dbraw/zinc/18/03/20/1185180320.db2.gz YQTKUQSWXHKARN-AWEZNQCLSA-N 1 0 385.472 0.070 10 0 GCAERO CCc1nc2n(n1)C[C@@H](NC(=O)C(=O)N1CC[C@H]3CC[C@@H](C1)[N@@H+]3C(C)C)CC2 ZINC000580359904 1185199366 /nfs/dbraw/zinc/19/93/66/1185199366.db2.gz CDZZVZCCEKTVSG-XHSDSOJGSA-N 1 0 388.516 0.745 10 0 GCAERO CC(C)CCN1C(=O)C[C@@H](N2CCC[C@H](CNS(=O)(=O)C3CC3)C2)C1=O ZINC000558458341 1185618349 /nfs/dbraw/zinc/61/83/49/1185618349.db2.gz XQZPQLJGBCILEE-GDBMZVCRSA-N 1 0 385.530 0.954 10 0 GCAERO C[C@@H](C[NH+]1CCCCC1)NC(=O)N[C@H]1CCCN(c2nccn(C)c2=O)C1 ZINC000276225441 1185700603 /nfs/dbraw/zinc/70/06/03/1185700603.db2.gz DQQXTRDCMCYBLT-HOTGVXAUSA-N 1 0 376.505 0.923 10 0 GCAERO C[C@H](CNC(=O)N[C@H]1CCCN(c2nccn(C)c2=O)C1)C[NH+]1CCCC1 ZINC000276484315 1185838339 /nfs/dbraw/zinc/83/83/39/1185838339.db2.gz OINXNOFLYZBRAS-CVEARBPZSA-N 1 0 376.505 0.780 10 0 GCAERO CN1CC[NH+](CCCCNC(=O)NCc2cccc(N3CCOCC3)n2)CC1 ZINC000548454176 1186142894 /nfs/dbraw/zinc/14/28/94/1186142894.db2.gz DKEXBMRLUNMYMU-UHFFFAOYSA-N 1 0 390.532 0.745 10 0 GCAERO CCC[NH+]1CCC(CNS(=O)(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C)CC1 ZINC000329007658 1186182115 /nfs/dbraw/zinc/18/21/15/1186182115.db2.gz YJXSBKGCYPHERH-UHFFFAOYSA-N 1 0 395.485 0.434 10 0 GCAERO CCOC(=O)CC1CCN(C(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)CC1 ZINC000610869560 1186249031 /nfs/dbraw/zinc/24/90/31/1186249031.db2.gz GSHNXXGAVMMBRP-UHFFFAOYSA-N 1 0 379.461 0.575 10 0 GCAERO 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C[NH+](C)CC(=O)N1CCN(C(=O)c2cnn3cc(Br)cnc23)CC1 ZINC000093945295 530239496 /nfs/dbraw/zinc/23/94/96/530239496.db2.gz KEXVLFBUNDMEDQ-UHFFFAOYSA-N 1 0 395.261 0.338 10 0 GCAERO O=C(NC[C@H]1C[NH2+]C[C@@H]1O)c1[nH]nc2ccc(I)cc21 ZINC000262270963 530212919 /nfs/dbraw/zinc/21/29/19/530212919.db2.gz MXQPQTWPNOCBSE-HQJQHLMTSA-N 1 0 386.193 0.478 10 0 GCAERO Cc1ccc(S(=O)(=O)NCCNC(=O)N2CC[C@H]([NH+]3CC=CC3)C2)s1 ZINC000131303648 530288884 /nfs/dbraw/zinc/28/88/84/530288884.db2.gz XQXYXJLVSQFXKE-AWEZNQCLSA-N 1 0 384.527 0.991 10 0 GCAERO O=C(NC[C@H](O)C[NH+]1CCCCC1)C(=O)Nc1ccc(Br)nc1 ZINC000151550801 530311831 /nfs/dbraw/zinc/31/18/31/530311831.db2.gz VXFLOFCOUNRWQK-LBPRGKRZSA-N 1 0 385.262 0.746 10 0 GCAERO Cn1nc(Br)c2c1ncn(CC(=O)N1CC[C@H]([NH+](C)C)C1)c2=O ZINC000170868423 530349010 /nfs/dbraw/zinc/34/90/10/530349010.db2.gz DFSRGJIEBWFXSI-VIFPVBQESA-N 1 0 383.250 0.055 10 0 GCAERO C[NH+]1CCN(CCCCNS(=O)(=O)c2ccccc2S(C)(=O)=O)CC1 ZINC000106267168 530403953 /nfs/dbraw/zinc/40/39/53/530403953.db2.gz VCGDSMOAKCEIFX-UHFFFAOYSA-N 1 0 389.543 0.396 10 0 GCAERO CN(CC(=O)N1CC[NH2+]CC1)C(=O)c1csc(I)c1 ZINC000124216597 530515762 /nfs/dbraw/zinc/51/57/62/530515762.db2.gz NQHKMYAXECQKDL-UHFFFAOYSA-N 1 0 393.250 0.857 10 0 GCAERO Cn1cc(Br)cc(NC(=O)C(=O)NCCNc2cc[nH+]cc2)c1=O ZINC000444567281 530546374 /nfs/dbraw/zinc/54/63/74/530546374.db2.gz GGVFIXWNOUWPFL-UHFFFAOYSA-N 1 0 394.229 0.132 10 0 GCAERO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000264938925 530541275 /nfs/dbraw/zinc/54/12/75/530541275.db2.gz FGIWVGICSRLGCW-ZIAGYGMSSA-N 1 0 387.527 0.794 10 0 GCAERO CC[NH+](CC)CC1CCN(S(=O)(=O)CCCS(=O)(=O)N(C)C)CC1 ZINC000447750486 530562019 /nfs/dbraw/zinc/56/20/19/530562019.db2.gz KCCAYSPBDJGHEN-UHFFFAOYSA-N 1 0 383.580 0.652 10 0 GCAERO CC(C)C[N@@H+]1CCC[C@@H]1CNS(=O)(=O)CC1CCN(S(C)(=O)=O)CC1 ZINC000330087517 530626120 /nfs/dbraw/zinc/62/61/20/530626120.db2.gz NIDGKNWOCCNISO-MRXNPFEDSA-N 1 0 395.591 0.698 10 0 GCAERO CO[C@H]1C[C@H](C(=O)N2C[C@@H](SC)[C@H]([NH+]3CCCC3)C2)N(S(C)(=O)=O)C1 ZINC000333256791 530655956 /nfs/dbraw/zinc/65/59/56/530655956.db2.gz FLNFZYSDRVTERK-GBJTYRQASA-N 1 0 391.559 0.074 10 0 GCAERO CN(C(=O)NCc1cc(Br)c2c(c1)OCCO2)[C@H]1C[NH2+]C[C@@H]1O ZINC000333946586 530664152 /nfs/dbraw/zinc/66/41/52/530664152.db2.gz UUNSCSTXRQMTNM-RYUDHWBXSA-N 1 0 386.246 0.694 10 0 GCAERO CCC[N@@H+]1CCC[C@@H]1C(=O)N1CCN(S(=O)(=O)CCOC(C)C)CC1 ZINC000473520326 530712183 /nfs/dbraw/zinc/71/21/83/530712183.db2.gz CMTMFSPPMCWCCI-MRXNPFEDSA-N 1 0 375.535 0.760 10 0 GCAERO CC[N@@H+]1CCC[C@H](NC(=O)C(=O)Nc2cc(Br)c(=O)n(C)c2)C1 ZINC000179554053 530726223 /nfs/dbraw/zinc/72/62/23/530726223.db2.gz ZBLSAQOFGKXGTQ-JTQLQIEISA-N 1 0 385.262 0.687 10 0 GCAERO O=C(CCNS(=O)(=O)c1c(Cl)cccc1Cl)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262152388 530962068 /nfs/dbraw/zinc/96/20/68/530962068.db2.gz HWHZRUXYLUKZJV-CABZTGNLSA-N 1 0 396.296 0.358 10 0 GCAERO CC(=O)N[C@H](CC(=O)NC[C@H]1C[NH2+]C[C@@H]1O)c1ccc(Br)cc1 ZINC000262327665 530976799 /nfs/dbraw/zinc/97/67/99/530976799.db2.gz RXMKLXFKIXTXTG-YUELXQCFSA-N 1 0 384.274 0.713 10 0 GCAERO O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262383645 530979340 /nfs/dbraw/zinc/97/93/40/530979340.db2.gz XFPBTWGPMAXPDP-RNCFNFMXSA-N 1 0 396.241 0.132 10 0 GCAERO CC(C)[N@@H+]1CCO[C@H](CN2CCN(S(=O)(=O)[C@H](C)C(F)(F)F)CC2)C1 ZINC000248421376 530979746 /nfs/dbraw/zinc/97/97/46/530979746.db2.gz APJHPJCAPCCJFY-ZIAGYGMSSA-N 1 0 387.468 0.994 10 0 GCAERO C[C@H](NC(=O)c1ccc(Br)s1)C(=O)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262204269 530966071 /nfs/dbraw/zinc/96/60/71/530966071.db2.gz IKNAEFQPANOVPD-YIZRAAEISA-N 1 0 376.276 0.325 10 0 GCAERO O=C(NC[C@@H]1C[NH2+]C[C@H]1O)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1 ZINC000262335870 530996310 /nfs/dbraw/zinc/99/63/10/530996310.db2.gz SQTJQCVSEQVIIY-UHIISALHSA-N 1 0 382.258 0.499 10 0 GCAERO Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC[C@@H]3C[NH2+]C[C@H]3O)C2)s1 ZINC000262360453 530997010 /nfs/dbraw/zinc/99/70/10/530997010.db2.gz VCRBYWOKDQWVLH-MELADBBJSA-N 1 0 387.527 0.154 10 0 GCAERO O=C(NC[C@@H]1C[NH2+]C[C@H]1O)[C@H]1CCCN1C(=O)c1ccc(Br)cc1 ZINC000262386798 530997178 /nfs/dbraw/zinc/99/71/78/530997178.db2.gz XMUDBZJEUQITJX-NWANDNLSSA-N 1 0 396.285 0.750 10 0 GCAERO [NH3+]CC(=O)NCC(=O)N[C@@H]1CCN(c2ncc(C(F)(F)F)cc2Cl)C1 ZINC000262400387 530997257 /nfs/dbraw/zinc/99/72/57/530997257.db2.gz NPAQOPZDCOOIJN-SECBINFHSA-N 1 0 379.770 0.524 10 0 GCAERO Cn1ncc(Cl)c1S(=O)(=O)NC[C@@H](N1CC[NH2+]CC1)C(F)(F)F ZINC000262367859 530997308 /nfs/dbraw/zinc/99/73/08/530997308.db2.gz WHUBZRXLENTPOS-SECBINFHSA-N 1 0 375.804 0.188 10 0 GCAERO CS(=O)(=O)CC[C@@H]([NH3+])C(=O)NCC1(N2CCSCC2)CCCCC1 ZINC000262696636 530998391 /nfs/dbraw/zinc/99/83/91/530998391.db2.gz DXXCRFXPMMHXTG-CQSZACIVSA-N 1 0 377.576 0.616 10 0 GCAERO C[C@@H]1CC[NH2+]C[C@@H]1NS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC1 ZINC000262771266 531064696 /nfs/dbraw/zinc/06/46/96/531064696.db2.gz MDGSBASMQIGWBD-KGLIPLIRSA-N 1 0 387.527 0.747 10 0 GCAERO C[C@H]1C[NH2+]CC[C@H]1NS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC1 ZINC000262772539 531065482 /nfs/dbraw/zinc/06/54/82/531065482.db2.gz MOUKJNKOSPCZQI-UONOGXRCSA-N 1 0 387.527 0.747 10 0 GCAERO CCS(=O)(=O)NCCc1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C[C@@H]2C)s1 ZINC000262779787 531065753 /nfs/dbraw/zinc/06/57/53/531065753.db2.gz OQCZPQHKWOWJBA-WCQYABFASA-N 1 0 395.572 0.506 10 0 GCAERO CCS(=O)(=O)Nc1ccc(S(=O)(=O)N[C@H]2CC[NH2+]C[C@H]2C)c(OC)c1 ZINC000262781929 531065867 /nfs/dbraw/zinc/06/58/67/531065867.db2.gz PGGWCJRMKCELPD-YPMHNXCESA-N 1 0 391.515 0.733 10 0 GCAERO CCS(=O)(=O)NCCc1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C[C@H]2C)s1 ZINC000262779786 531065946 /nfs/dbraw/zinc/06/59/46/531065946.db2.gz OQCZPQHKWOWJBA-DGCLKSJQSA-N 1 0 395.572 0.506 10 0 GCAERO CCS(=O)(=O)Nc1ccc(S(=O)(=O)N[C@H]2C[NH2+]CC[C@H]2C)c(OC)c1 ZINC000262789609 531067225 /nfs/dbraw/zinc/06/72/25/531067225.db2.gz RJPKARIVPGVNLZ-YPMHNXCESA-N 1 0 391.515 0.733 10 0 GCAERO CCS(=O)(=O)Nc1ccc(S(=O)(=O)N[C@H]2C[NH2+]CC[C@@H]2C)c(OC)c1 ZINC000262789606 531067491 /nfs/dbraw/zinc/06/74/91/531067491.db2.gz RJPKARIVPGVNLZ-AAEUAGOBSA-N 1 0 391.515 0.733 10 0 GCAERO CC[NH+]1CCC(CCNC(=O)N(CCOC)[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000539157206 531039010 /nfs/dbraw/zinc/03/90/10/531039010.db2.gz CPLGGSNVCLOGOR-MRXNPFEDSA-N 1 0 375.535 0.954 10 0 GCAERO CN(CCC[NH+](C)C)C(=O)c1sccc1S(=O)(=O)N1CCOCC1 ZINC000537213624 531050563 /nfs/dbraw/zinc/05/05/63/531050563.db2.gz JMPLIKSKKADYEL-UHFFFAOYSA-N 1 0 375.516 0.793 10 0 GCAERO C[N@@H+]1CCN(CCNc2ncc(I)cn2)CC1(C)C ZINC000581862961 531055849 /nfs/dbraw/zinc/05/58/49/531055849.db2.gz KMAZFLGMEOPNGA-UHFFFAOYSA-N 1 0 375.258 1.519 10 0 GCAERO C[C@H]1CC[NH2+]C[C@@H]1NS(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000262757913 531060759 /nfs/dbraw/zinc/06/07/59/531060759.db2.gz ILKUWZRBLTZNKR-BBRMVZONSA-N 1 0 387.527 0.747 10 0 GCAERO C[N@@H+]1CC[C@@](O)(CNC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccs2)C1 ZINC000546571698 531092049 /nfs/dbraw/zinc/09/20/49/531092049.db2.gz OKPIYVHILFOUJA-XJKSGUPXSA-N 1 0 387.527 0.474 10 0 GCAERO NC(=O)c1ncc(Br)cc1N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000681148181 531163974 /nfs/dbraw/zinc/16/39/74/531163974.db2.gz LSWJMNVTNSZMIX-UHFFFAOYSA-N 1 0 396.289 0.687 10 0 GCAERO COCCN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(CC(C)C)cc1 ZINC000015864219 207065378 /nfs/dbraw/zinc/06/53/78/207065378.db2.gz QYTNLWHSJNSTFK-UHFFFAOYSA-N 1 0 397.541 0.954 10 0 GCAERO O=S(=O)(Cc1ccccc1)N1C[C@@H]2[C@H](C1)OCCN2CC[NH+]1CCCC1 ZINC000096248720 208295691 /nfs/dbraw/zinc/29/56/91/208295691.db2.gz XYYCLEIEIODKAU-MOPGFXCFSA-N 1 0 379.526 0.997 10 0 GCAERO CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccnn2C)CN1C1CC[NH+](CC)CC1 ZINC000097546515 208356535 /nfs/dbraw/zinc/35/65/35/208356535.db2.gz YKEIAVONIZMSMU-YOEHRIQHSA-N 1 0 376.505 0.213 10 0 GCAERO CC[NH+]1CCN(CCNC(=O)CC2CCN(c3ccnc(NC)n3)CC2)CC1 ZINC000065282096 136162380 /nfs/dbraw/zinc/16/23/80/136162380.db2.gz FCLZJFHMOSGVKY-UHFFFAOYSA-N 1 0 389.548 0.879 10 0 GCAERO COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CCCN(C(=O)CNC(N)=O)C1)CC2 ZINC000072129037 222208216 /nfs/dbraw/zinc/20/82/16/222208216.db2.gz LPOUPLAJCQEOHS-OAHLLOKOSA-N 1 0 376.457 0.721 10 0 GCAERO Cc1cc(NC(=O)CN2C(=O)N[C@@]3(CC[NH2+]C3)C2=O)ccc1Br ZINC000228994698 525137565 /nfs/dbraw/zinc/13/75/65/525137565.db2.gz QETWPIYPEOFXQR-OAHLLOKOSA-N 1 0 381.230 0.980 10 0 GCAERO CN(C)c1ccc(S(=O)(=O)NC[C@H](N2CC[NH2+]CC2)C(F)(F)F)cc1 ZINC000261735453 638665999 /nfs/dbraw/zinc/66/59/99/638665999.db2.gz OSALYMARMILHFC-AWEZNQCLSA-N 1 0 380.436 0.867 10 0 GCAERO CCS(=O)(=O)CCOc1ccc(S(=O)(=O)N[C@@H]2CCC[C@H]2C[NH3+])cc1 ZINC000262728644 639134270 /nfs/dbraw/zinc/13/42/70/639134270.db2.gz CDWXRUWJYGVSOM-XJKSGUPXSA-N 1 0 390.527 0.906 10 0 GCAERO CCS(=O)(=O)CCOc1ccc(S(=O)(=O)N[C@@H]2C[NH2+]CC[C@H]2C)cc1 ZINC000262775029 639138540 /nfs/dbraw/zinc/13/85/40/639138540.db2.gz NFGIRMUHDVQJGF-CZUORRHYSA-N 1 0 390.527 0.776 10 0 GCAERO CC(C)C[C@H](C[NH+](C)C)NC(=O)NC1CCN(CCS(C)(=O)=O)CC1 ZINC000069405258 639959755 /nfs/dbraw/zinc/95/97/55/639959755.db2.gz YWPQHJJAUDSBQF-MRXNPFEDSA-N 1 0 376.567 0.771 10 0 GCAERO CC[S@@](=O)CC[NH2+][C@H](C)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1 ZINC000765950040 640684678 /nfs/dbraw/zinc/68/46/78/640684678.db2.gz YUMMXLUNHBHJOI-VERVWZFWSA-N 1 0 396.556 0.831 10 0 GCAERO CC(=O)OCC(C)(C)CC(=O)N(CCC[NH+](C)C)[C@@H]1CCS(=O)(=O)C1 ZINC000777868501 641139874 /nfs/dbraw/zinc/13/98/74/641139874.db2.gz XEKPSCAMOKCJRX-OAHLLOKOSA-N 1 0 376.519 0.933 10 0 GCAERO C[NH+]1CCC(CNC(=S)N2CCC[C@@H](CNS(=O)(=O)C3CC3)C2)CC1 ZINC000806607376 641651532 /nfs/dbraw/zinc/65/15/32/641651532.db2.gz DMGRSIIUVBFXQJ-HNNXBMFYSA-N 1 0 388.603 0.997 10 0 GCAERO O=C1CC2(C[NH2+]C2)N(Cc2cc3c(cc2Br)OCCO3)CCN1 ZINC000903771573 642204183 /nfs/dbraw/zinc/20/41/83/642204183.db2.gz YIGOQONQXZWZHA-UHFFFAOYSA-N 1 0 382.258 0.884 10 0 GCAERO COC[C@@H](C)NC(=[NH2+])NCc1ccc(S(=O)(=O)N2CCOCC2)s1 ZINC000849070418 642623761 /nfs/dbraw/zinc/62/37/61/642623761.db2.gz LSVOFKDXOUVUIQ-LLVKDONJSA-N 1 0 376.504 0.418 10 0 GCAERO CC(C)(C)OC(=O)NCCNC(=[NH2+])NC[C@H]1CCCCN1S(C)(=O)=O ZINC000849113953 642624196 /nfs/dbraw/zinc/62/41/96/642624196.db2.gz OTBIHENDWGSFHF-GFCCVEGCSA-N 1 0 377.511 0.439 10 0 GCAERO CCC[NH+]1CCC(CNS(=O)(=O)N2CCN(C(=O)OCC)CC2)CC1 ZINC000110244238 642742076 /nfs/dbraw/zinc/74/20/76/642742076.db2.gz NXINIMHFWOTHQH-UHFFFAOYSA-N 1 0 376.523 0.717 10 0 GCAERO Cn1ncc(C(=O)NC[C@H]2C[N@@H+]3CCN2CCC3)c1I ZINC000394704745 677371574 /nfs/dbraw/zinc/37/15/74/677371574.db2.gz LEVQYJBIYYGZPA-JTQLQIEISA-N 1 0 389.241 0.144 10 0 GCAERO CC(=O)N[C@@](C)(C(=O)N[C@@H](C[NH3+])C(F)(F)F)c1ccc(S(C)(=O)=O)cc1 ZINC000655514589 1192169117 /nfs/dbraw/zinc/16/91/17/1192169117.db2.gz GPPMXUJIVSTOTK-GXTWGEPZSA-N 1 0 395.403 0.447 10 0 GCAERO C(C1CC1)[NH+]1CCN(c2nnc([C@@H]3COCCO3)n2C[C@@H]2CCOC2)CC1 ZINC000549595502 1192280676 /nfs/dbraw/zinc/28/06/76/1192280676.db2.gz OSBHZTRMJDOJEP-IRXDYDNUSA-N 1 0 377.489 0.935 10 0 GCAERO CS(=O)(=O)N1CC(CNC(=O)NCc2ccc(C[NH+]3CCCC3)cc2)C1 ZINC000188595269 1192289048 /nfs/dbraw/zinc/28/90/48/1192289048.db2.gz OVXMVFQWTOLHHU-UHFFFAOYSA-N 1 0 380.514 0.973 10 0 GCAERO CC(C)NC(=O)C(=O)N1CCN(C(=O)NC2C[C@H]3CCC[C@@H](C2)[N@H+]3C)CC1 ZINC000408255034 1192343009 /nfs/dbraw/zinc/34/30/09/1192343009.db2.gz PXKIXTPAQAOVMD-MQVJKMGUSA-N 1 0 379.505 0.380 10 0 GCAERO CN(C)c1cccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCC[N@@H+]3C)CC2)c1 ZINC000408284042 1192368249 /nfs/dbraw/zinc/36/82/49/1192368249.db2.gz SGWQSUXCDLJFKZ-QGZVFWFLSA-N 1 0 380.514 0.680 10 0 GCAERO CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](C)[C@H](C)[NH3+])CC2)cc1 ZINC000418698749 1192633322 /nfs/dbraw/zinc/63/33/22/1192633322.db2.gz NKMPFARAANTPAU-QWHCGFSZSA-N 1 0 382.486 0.641 10 0 GCAERO O=C(COc1ccccc1)N1CC[C@H]([NH2+]C2CCC3(CC2)NC(=O)NC3=O)C1 ZINC000549805745 1192888285 /nfs/dbraw/zinc/88/82/85/1192888285.db2.gz MZXDPARTIZVQJK-CHWWFWEZSA-N 1 0 386.452 0.777 10 0 GCAERO C[C@@H](NC(=O)CN1CCC[C@@H](C(=O)N2CCCC2)C1)C(=O)N1CCCCC1 ZINC000332823719 1192905236 /nfs/dbraw/zinc/90/52/36/1192905236.db2.gz GADCLCKJJSCDQF-IAGOWNOFSA-N 1 0 378.517 0.838 10 0 GCAERO O=C(NC1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1)C(=O)N1CCO[C@@H](C2CC2)C1 ZINC000579756750 1184135099 /nfs/dbraw/zinc/13/50/99/1184135099.db2.gz NYQPCYCSOYPLLD-FGTMMUONSA-N 1 0 379.501 0.508 10 0 GCAERO Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H]2C[NH2+]CC[C@@H]2C)C1 ZINC000186750396 1184145274 /nfs/dbraw/zinc/14/52/74/1184145274.db2.gz MYOIOSNSSXMOBH-TUKIKUTGSA-N 1 0 383.518 0.541 10 0 GCAERO Cn1cc(/C=C\C(=O)Nc2ccc(CN3CCOCC3)cc2)c(=O)n(C)c1=O ZINC000254957977 1184327678 /nfs/dbraw/zinc/32/76/78/1184327678.db2.gz GVVXZOISCGMVRD-YVMONPNESA-N 1 0 384.436 0.568 10 0 GCAERO C[N@@H+](CC(=O)[O-])C[C@@H]1CN(C(=O)CC2([NH+]3CCOCC3)CCCC2)CCO1 ZINC000547699054 1184343099 /nfs/dbraw/zinc/34/30/99/1184343099.db2.gz WRZUKRMXUPYGAG-MRXNPFEDSA-N 1 0 383.489 0.265 10 0 GCAERO C[C@@H](Cc1ccc(O)cc1)N(C)C(=O)C(=O)NCCCC[NH+]1CCN(C)CC1 ZINC000579866396 1184407871 /nfs/dbraw/zinc/40/78/71/1184407871.db2.gz PZNRKUXZWZBZBO-KRWDZBQOSA-N 1 0 390.528 0.925 10 0 GCAERO C[C@](O)(Cn1ccccc1=O)C(=O)NC1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1 ZINC000547736077 1184451078 /nfs/dbraw/zinc/45/10/78/1184451078.db2.gz UPTNLYGKEUNFGJ-UWVAXJGDSA-N 1 0 377.485 0.483 10 0 GCAERO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)Cn2cc(CCO)c(C(F)(F)F)n2)C1 ZINC000180459164 1184502619 /nfs/dbraw/zinc/50/26/19/1184502619.db2.gz IYVNZJJMXRYLBA-AWEZNQCLSA-N 1 0 392.422 0.910 10 0 GCAERO COC(=O)C1CCN(C(=O)[C@H](C)[NH+]2CCC(CNS(C)(=O)=O)CC2)CC1 ZINC000510246388 1184650790 /nfs/dbraw/zinc/65/07/90/1184650790.db2.gz ZFTVWCBYAWQLGF-ZDUSSCGKSA-N 1 0 389.518 0.048 10 0 GCAERO COC(=O)c1ccc(S(=O)(=O)NCCC[N@@H+]2CCC[C@@H](C(N)=O)C2)cc1 ZINC000608866914 1184782196 /nfs/dbraw/zinc/78/21/96/1184782196.db2.gz BGLBNMNMUKUJBB-CQSZACIVSA-N 1 0 383.470 0.339 10 0 GCAERO CCO[C@H]1C[C@@](CO)(NC(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)C1(C)C ZINC000683668766 1184874069 /nfs/dbraw/zinc/87/40/69/1184874069.db2.gz IVTPNCHSFAPKGL-KSSFIOAISA-N 1 0 381.477 0.066 10 0 GCAERO CCO[C@@H]1C[C@](CO)(NC(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)C1(C)C ZINC000683668767 1184874429 /nfs/dbraw/zinc/87/44/29/1184874429.db2.gz IVTPNCHSFAPKGL-RDTXWAMCSA-N 1 0 381.477 0.066 10 0 GCAERO C[NH+]1CCN(c2ccc(CNC(=O)[C@@](C)(O)Cn3ccccc3=O)cn2)CC1 ZINC000548060053 1185057777 /nfs/dbraw/zinc/05/77/77/1185057777.db2.gz XPSWFPLSKIYIAI-FQEVSTJZSA-N 1 0 385.468 0.063 10 0 GCAERO CC(=O)c1ccc(OC[C@@H](O)C[NH2+][C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 ZINC000580306215 1185146990 /nfs/dbraw/zinc/14/69/90/1185146990.db2.gz DKTDDXPAJGYGQR-SJORKVTESA-N 1 0 399.513 0.489 10 0 GCAERO CC(=O)c1ccc(OC[C@H](O)C[NH2+][C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 ZINC000580306212 1185147243 /nfs/dbraw/zinc/14/72/43/1185147243.db2.gz DKTDDXPAJGYGQR-IAGOWNOFSA-N 1 0 399.513 0.489 10 0 GCAERO C[NH+](C)CCn1cc(NC(=O)N2CCC[C@@H](N3CCCS3(=O)=O)C2)cn1 ZINC000683944714 1185238587 /nfs/dbraw/zinc/23/85/87/1185238587.db2.gz OPLNRZGETJQWJP-OAHLLOKOSA-N 1 0 384.506 0.477 10 0 GCAERO CN1CCC([NH+]2CCC(NC(=O)C(=O)N3CCN4CCCC[C@H]4C3)CC2)CC1 ZINC000580909111 1185412487 /nfs/dbraw/zinc/41/24/87/1185412487.db2.gz LSWTTZCNYHTRMZ-IBGZPJMESA-N 1 0 391.560 0.358 10 0 GCAERO C[C@H]1OCC[C@@]12CN(C(=O)C(=O)Nc1cnn(CC[NH+](C)C)c1)C[C@@H](C)O2 ZINC000684150714 1185507758 /nfs/dbraw/zinc/50/77/58/1185507758.db2.gz HUNADHHSYIUSNJ-HBUWYVDXSA-N 1 0 379.461 0.178 10 0 GCAERO C[NH+](C)CCOCCNC(=O)N1CC(S(=O)(=O)N2CCc3ccccc32)C1 ZINC000471650645 1185656212 /nfs/dbraw/zinc/65/62/12/1185656212.db2.gz VZSAWPZSLWYNBU-UHFFFAOYSA-N 1 0 396.513 0.351 10 0 GCAERO O=C(NC[C@H]1CC[N@@H+](C2CC2)C1)C(=O)N1CCO[C@@H](COc2ccccc2)C1 ZINC000581443957 1185690686 /nfs/dbraw/zinc/69/06/86/1185690686.db2.gz WVOOCBXHCYXBHM-VQIMIIECSA-N 1 0 387.480 0.893 10 0 GCAERO CNC(=O)c1cc2cc(NC(=O)C(=O)Nc3cnn(CC[NH+](C)C)c3)ccc2[nH]1 ZINC000684301296 1185754857 /nfs/dbraw/zinc/75/48/57/1185754857.db2.gz QXZWSGBXEJKBOA-UHFFFAOYSA-N 1 0 397.439 0.863 10 0 GCAERO Cn1cc(/C=C\C(=O)NC2CC[NH+](CCc3ccccc3)CC2)c(=O)n(C)c1=O ZINC000255344602 1185816632 /nfs/dbraw/zinc/81/66/32/1185816632.db2.gz ABKMIWVCHZJADO-HJWRWDBZSA-N 1 0 396.491 0.921 10 0 GCAERO C[NH+]1CCN(c2cc(CNC(=O)Cn3c4ccccc4[nH]c3=O)ccn2)CC1 ZINC000127367308 1186049706 /nfs/dbraw/zinc/04/97/06/1186049706.db2.gz CPBHDQCTGDYXDG-UHFFFAOYSA-N 1 0 380.452 0.793 10 0 GCAERO COC(=O)[C@H]1CN(C(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)c2ccccc21 ZINC000610778053 1186182137 /nfs/dbraw/zinc/18/21/37/1186182137.db2.gz GQIKZNHEUVIHDV-HNNXBMFYSA-N 1 0 385.424 0.687 10 0 GCAERO Cc1cc(C(=O)N2CCN(C(=O)C[NH+](C)C)CC2)nn1-c1nc(C)cc(C)n1 ZINC000535717155 1186205330 /nfs/dbraw/zinc/20/53/30/1186205330.db2.gz IOEADDIERRPVTE-UHFFFAOYSA-N 1 0 385.472 0.434 10 0 GCAERO COC(=O)[C@@H](CNC(=O)C(=O)Nc1cnn(CC[NH+](C)C)c1)c1ccccc1 ZINC000610870356 1186248812 /nfs/dbraw/zinc/24/88/12/1186248812.db2.gz HYKDPSFAPPUFAB-INIZCTEOSA-N 1 0 387.440 0.456 10 0 GCAERO CC[NH+]1CCN(Cc2ccc(CNC(=O)CN3CCCS3(=O)=O)cc2)CC1 ZINC000097492959 1186277209 /nfs/dbraw/zinc/27/72/09/1186277209.db2.gz WDHPOFKFTVIMSU-UHFFFAOYSA-N 1 0 394.541 0.476 10 0 GCAERO CC(C)c1nn(C)cc1NC(=O)C(=O)N[C@@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000684640687 1186288772 /nfs/dbraw/zinc/28/87/72/1186288772.db2.gz YPRJXHXHFOGNAK-OAHLLOKOSA-N 1 0 392.504 0.005 10 0 GCAERO CS(=O)(=O)NCC[C@H]1CCCCN1CC(=O)NC1CC[NH+](C2CC2)CC1 ZINC000119708391 1186364029 /nfs/dbraw/zinc/36/40/29/1186364029.db2.gz UALWHHIBCVZJDG-MRXNPFEDSA-N 1 0 386.562 0.523 10 0 GCAERO O=C(NC1CC[NH+]([C@@H]2CCCC[C@H]2O)CC1)C(=O)N1CCN2CCCC[C@H]2C1 ZINC000582025389 1186374240 /nfs/dbraw/zinc/37/42/40/1186374240.db2.gz LZIKRAJBTFZOJT-IPMKNSEASA-N 1 0 392.544 0.567 10 0 GCAERO COC(=O)CNC(=O)CC[N@@H+]1CCC[C@@H](S(=O)(=O)Nc2ccccc2)C1 ZINC000611673975 1186594288 /nfs/dbraw/zinc/59/42/88/1186594288.db2.gz PPFXWNINSYKBMH-OAHLLOKOSA-N 1 0 383.470 0.572 10 0 GCAERO CS(=O)(=O)N[C@H]1CCN(C(=O)NC[C@@H]2CC[N@H+](CCc3ccccc3)C2)C1 ZINC000116955032 1186615196 /nfs/dbraw/zinc/61/51/96/1186615196.db2.gz NIFJBAIUEVVAFG-ROUUACIJSA-N 1 0 394.541 0.884 10 0 GCAERO C[C@@H]([NH2+][C@@H](C)c1ccc(-n2cncn2)cc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000120163743 1186707746 /nfs/dbraw/zinc/70/77/46/1186707746.db2.gz KRUQUCXRWCQVKR-NWDGAFQWSA-N 1 0 397.439 0.169 10 0 GCAERO O=C(NC[C@@H]1CCCN(C(=O)c2ccc(-n3cncn3)cc2)C1)[C@H]1CCC[NH2+]1 ZINC000237966285 1186747564 /nfs/dbraw/zinc/74/75/64/1186747564.db2.gz WEZUAUPSPIWAEZ-MAUKXSAKSA-N 1 0 382.468 0.988 10 0 GCAERO C[C@H]1COCCN1CCNC(=O)N1CCC[C@@H](CNS(=O)(=O)C2CC2)C1 ZINC000548784304 1186753671 /nfs/dbraw/zinc/75/36/71/1186753671.db2.gz DVCPTGNGSSTFOM-GJZGRUSLSA-N 1 0 388.534 0.211 10 0 GCAERO CC(C)[C@@H](C)NC(=O)C1CC[NH+]([C@H](C)C(=O)N2CCC(C(N)=O)CC2)CC1 ZINC000153805487 1186767506 /nfs/dbraw/zinc/76/75/06/1186767506.db2.gz GTQJZIFRTGIVLD-HUUCEWRRSA-N 1 0 380.533 0.972 10 0 GCAERO C[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N1CCC(C[NH+]2CCCC2)CC1 ZINC000154075130 1186781168 /nfs/dbraw/zinc/78/11/68/1186781168.db2.gz XMTMNWUYXMOPIO-CQSZACIVSA-N 1 0 383.518 0.421 10 0 GCAERO CCn1cc(NC(=O)C(=O)N2CCN(C[C@H]3CCCC[N@@H+]3C)CC2)ccc1=O ZINC000124784110 1186801965 /nfs/dbraw/zinc/80/19/65/1186801965.db2.gz UPXKABUMAGLIPM-QGZVFWFLSA-N 1 0 389.500 0.435 10 0 GCAERO CNS(=O)(=O)c1ccc([C@@H](C)NC(=O)NCCNc2cc[nH+]cc2)cc1 ZINC000536018207 1186851917 /nfs/dbraw/zinc/85/19/17/1186851917.db2.gz MFGFXTRVKFVYIP-CYBMUJFWSA-N 1 0 377.470 0.884 10 0 GCAERO CC[N@@H+]1CCC[C@H]1CN1C[C@H](C(=O)Nc2cc(CCOC)nn2C)CC1=O ZINC000156503490 1186861413 /nfs/dbraw/zinc/86/14/13/1186861413.db2.gz JBUGUOZVKTWMGW-ZBFHGGJFSA-N 1 0 377.489 0.880 10 0 GCAERO Cn1cc(S(=O)(=O)N2CCC(NC(=O)[C@@H]3C[C@H]4CCCC[C@H]4[NH2+]3)CC2)cn1 ZINC000246518166 1186924314 /nfs/dbraw/zinc/92/43/14/1186924314.db2.gz FPRVJDTWFQPECJ-XYPHTWIQSA-N 1 0 395.529 0.610 10 0 GCAERO CO[C@@H]1CC[C@@H](NC(=O)C(=O)NCCN2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000583825960 1186946972 /nfs/dbraw/zinc/94/69/72/1186946972.db2.gz OASUQCFZYOYDJR-RTBURBONSA-N 1 0 388.512 0.604 10 0 GCAERO CO[C@@H]1CC[C@H](NC(=O)C(=O)NCCN2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000583825959 1186947128 /nfs/dbraw/zinc/94/71/28/1186947128.db2.gz OASUQCFZYOYDJR-RBUKOAKNSA-N 1 0 388.512 0.604 10 0 GCAERO CCOC(=O)[C@H]1CN(C(=O)NCCC[N@@H+]2CCCO[C@@H](C)C2)CC12COC2 ZINC000458740552 1186970378 /nfs/dbraw/zinc/97/03/78/1186970378.db2.gz YIRVNGKFQCXADR-JKSUJKDBSA-N 1 0 383.489 0.708 10 0 GCAERO COCCN1CCC[C@@H]1C[NH2+]C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1 ZINC000158812614 1186995693 /nfs/dbraw/zinc/99/56/93/1186995693.db2.gz HVHMDVVHLLEKLB-QGZVFWFLSA-N 1 0 399.561 0.880 10 0 GCAERO C[C@H](NC(=O)C(=O)N1CCO[C@]2(CCOC2)C1)[C@H]1CCC[N@@H+](C2CCC2)C1 ZINC000584134305 1187004857 /nfs/dbraw/zinc/00/48/57/1187004857.db2.gz FSKDCILDFCXZIR-TWOQFEAHSA-N 1 0 379.501 0.774 10 0 GCAERO C[C@@H]1CN(C(=O)C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C23CCC3)C[C@H]1N1CCOCC1 ZINC000685406690 1187123034 /nfs/dbraw/zinc/12/30/34/1187123034.db2.gz KZYNMCVXARWKED-JJTUDDRGSA-N 1 0 377.485 0.239 10 0 GCAERO C[NH+]1CCN(c2ccccc2NC(=O)C(=O)N2CCSC[C@@H]2CCO)CC1 ZINC000785221661 1187340300 /nfs/dbraw/zinc/34/03/00/1187340300.db2.gz JXWATDBIMLVSRI-HNNXBMFYSA-N 1 0 392.525 0.703 10 0 GCAERO CC(=O)N(C)c1cccc(NC(=O)C(=O)N(CC[NH+](C)C)CC(=O)N(C)C)c1 ZINC000658568849 1187349521 /nfs/dbraw/zinc/34/95/21/1187349521.db2.gz VYXJBQSVLUQORS-UHFFFAOYSA-N 1 0 391.472 0.086 10 0 GCAERO CC1(C)CN(C[C@H](O)C[N@@H+]2C[C@]3(CCOC3)OC(C)(C)C2)C[C@@]2(CCOC2)O1 ZINC000376018861 1187546694 /nfs/dbraw/zinc/54/66/94/1187546694.db2.gz LLOTXLNYPGUEHK-ZHPFXUNLSA-N 1 0 398.544 0.887 10 0 GCAERO COc1c(F)cc(CC(=O)N[C@H](C)C2=CC[N@H+](C)CC2)cc1S(N)(=O)=O ZINC000511379871 1187590698 /nfs/dbraw/zinc/59/06/98/1187590698.db2.gz MQKBSDFEPYAQJH-LLVKDONJSA-N 1 0 385.461 0.791 10 0 GCAERO C(C1CC1)n1c([C@H]2COCCO2)nnc1N1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000612889421 1187612667 /nfs/dbraw/zinc/61/26/67/1187612667.db2.gz ZFTAPXHUDWUXBT-DLBZAZTESA-N 1 0 377.489 0.935 10 0 GCAERO [NH2+]=C(NCc1cccc(NC(=O)CCN2CCOCC2)c1)NC[C@H]1CCCO1 ZINC000066243652 1187623126 /nfs/dbraw/zinc/62/31/26/1187623126.db2.gz 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ZINC000550493098 1196055838 /nfs/dbraw/zinc/05/58/38/1196055838.db2.gz QDNQYZUZJBDEDS-UHFFFAOYSA-N 1 0 382.505 0.074 10 0 GCAERO O=C(NCc1ccc(F)cc1)C1CC[NH+](C[C@H](O)CN2CCOCC2)CC1 ZINC000051404837 1196081883 /nfs/dbraw/zinc/08/18/83/1196081883.db2.gz JMOFOCITXCDZFN-IBGZPJMESA-N 1 0 379.476 0.847 10 0 GCAERO CN(C[C@H]1CCS(=O)(=O)C1)C(=O)c1ccc(CN2CC[NH+](C)CC2)cc1 ZINC000329502420 1196201505 /nfs/dbraw/zinc/20/15/05/1196201505.db2.gz HVGKSKLVPJGSJQ-QGZVFWFLSA-N 1 0 379.526 0.941 10 0 GCAERO CCO[C@@H]1C[C@](NC(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)(C(=O)OC)C1(C)C ZINC000444558304 1196503972 /nfs/dbraw/zinc/50/39/72/1196503972.db2.gz XURXWRGDJBFGPE-KSMMKXTCSA-N 1 0 383.489 0.260 10 0 GCAERO CC(=O)N1CCN(Cc2ccccc2NC(=O)C(=O)N[C@@H](C)[C@H](C)CO)CC1 ZINC000445154302 1196553754 /nfs/dbraw/zinc/55/37/54/1196553754.db2.gz ZRRKTNWZWUPPFE-CABCVRRESA-N 1 0 390.484 0.422 10 0 GCAERO O=C(NCCN1CCN(C(=O)C2CCC2)CC1)N1CC[NH+](C2CCC2)CC1 ZINC000524590340 1196607770 /nfs/dbraw/zinc/60/77/70/1196607770.db2.gz FACAELCYOYYFHS-UHFFFAOYSA-N 1 0 377.533 0.810 10 0 GCAERO Cn1cc([C@@H](NC(=O)NCCC[N@@H+]2CCC[C@@H](C(N)=O)C2)C(F)(F)F)cn1 ZINC000446467447 1196643281 /nfs/dbraw/zinc/64/32/81/1196643281.db2.gz UXCKWZJSTJQWHA-DGCLKSJQSA-N 1 0 390.410 0.910 10 0 GCAERO Cn1ccnc1[C@@](O)(CCNC(=O)NCCNc1cc[nH+]cc1)C(F)(F)F ZINC000729588489 1196709751 /nfs/dbraw/zinc/70/97/51/1196709751.db2.gz HKOYQHUATXMAEX-HNNXBMFYSA-N 1 0 386.378 0.788 10 0 GCAERO CN(C)c1nccc(N2CCN(C(=O)C(=O)NCCCc3ccccc3)CC2)n1 ZINC000525802188 1196711037 /nfs/dbraw/zinc/71/10/37/1196711037.db2.gz IXABAPUZGKZSEW-UHFFFAOYSA-N 1 0 396.495 0.940 10 0 GCAERO COCC(=O)N1CCc2c1cccc2NC(=O)C(=O)N(C)CCC[NH+](C)C ZINC000525853529 1196718391 /nfs/dbraw/zinc/71/83/91/1196718391.db2.gz VEOHNXQMCFZJHQ-UHFFFAOYSA-N 1 0 376.457 0.571 10 0 GCAERO CN(CCC[NH+](C)C)C(=O)C(=O)Nc1cccc2c1CCN2S(C)(=O)=O ZINC000527094668 1196764682 /nfs/dbraw/zinc/76/46/82/1196764682.db2.gz VERYFFWLJVXRSA-UHFFFAOYSA-N 1 0 382.486 0.357 10 0 GCAERO CNS(=O)(=O)c1cccc(NC(=O)C(=O)NC[C@H]2[N@H+](C)CCCC2(C)C)c1 ZINC000448318236 1196791745 /nfs/dbraw/zinc/79/17/45/1196791745.db2.gz APZWQMIZQUNKOO-OAHLLOKOSA-N 1 0 396.513 0.770 10 0 GCAERO CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)N3CC[NH2+]CC3)CC2)c1 ZINC000528046210 1196829364 /nfs/dbraw/zinc/82/93/64/1196829364.db2.gz IVZIPOOHXYAHDK-UHFFFAOYSA-N 1 0 380.470 0.221 10 0 GCAERO CCNc1nc(N2C[C@@H](C(=O)OCC)C3(COC3)C2)nc(NC(C)(C)C)[nH+]1 ZINC000450569049 1196940452 /nfs/dbraw/zinc/94/04/52/1196940452.db2.gz NPHZJIAZEHSBAQ-LBPRGKRZSA-N 1 0 378.477 0.952 10 0 GCAERO CCOC(=O)[C@@H]1CN(CCOc2cccc(S(C)(=O)=O)c2)CC12COC2 ZINC000451142312 1196972854 /nfs/dbraw/zinc/97/28/54/1196972854.db2.gz WGPZSBLIBUOQPN-INIZCTEOSA-N 1 0 383.466 0.980 10 0 GCAERO CCOC(=O)[C@@H]1C[N@H+](CCC(=O)NC(=O)NCc2ccccc2)CC12COC2 ZINC000451136336 1196974467 /nfs/dbraw/zinc/97/44/67/1196974467.db2.gz NKLYQVKNAGIDPF-INIZCTEOSA-N 1 0 389.452 0.914 10 0 GCAERO CCOC(=O)[C@@H]1C[N@H+](C[C@@H](O)COc2ccc(NC(C)=O)cc2)CC12COC2 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1 0 386.562 0.623 10 0 GCAERO O=C(CC[N@@H+]1CCCC[C@H]1CN1CCOCC1)NC(=O)NCC(F)(F)F ZINC000177068609 1197189376 /nfs/dbraw/zinc/18/93/76/1197189376.db2.gz FTCMTURFNMTBID-ZDUSSCGKSA-N 1 0 380.411 0.951 10 0 GCAERO CC[C@H](CO)N1CCN(C(=O)[C@@H]2CC(=O)N(C[C@@H]3CCC[N@@H+]3CC)C2)CC1 ZINC000179397023 1197196573 /nfs/dbraw/zinc/19/65/73/1197196573.db2.gz QGLMNIBBRZLQAG-KURKYZTESA-N 1 0 380.533 0.234 10 0 GCAERO COCCCS(=O)(=O)NCCN1CCN(C2C[C@H]3CC[C@@H](C2)[N@H+]3C)CC1 ZINC000182568018 1197207439 /nfs/dbraw/zinc/20/74/39/1197207439.db2.gz FGCIWFPLNAHEFX-JWTNVVGKSA-N 1 0 388.578 0.185 10 0 GCAERO C[C@@H](NCCn1cnc2c1c(=O)n(C)c(=O)n2C)c1cn(-c2ccccc2)nn1 ZINC000185477056 1197214215 /nfs/dbraw/zinc/21/42/15/1197214215.db2.gz GFESZRIDCFDWBI-CYBMUJFWSA-N 1 0 394.439 0.365 10 0 GCAERO C[C@H]1CN(C(=O)C(=O)Nc2cnn(-c3ccccc3F)c2)CCN1CCO ZINC000190039249 1197239856 /nfs/dbraw/zinc/23/98/56/1197239856.db2.gz SKUDKNMYDYSIIP-ZDUSSCGKSA-N 1 0 375.404 0.475 10 0 GCAERO C[C@@H]1C[C@@H](N(C)C(=O)[C@](C)(O)CN2C(=O)NC3(CCCC3)C2=O)CC[N@@H+]1C ZINC000364933177 1197244873 /nfs/dbraw/zinc/24/48/73/1197244873.db2.gz XOKNGJGNVUULPB-QWQRMKEZSA-N 1 0 380.489 0.543 10 0 GCAERO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CCN(c3cnccn3)CC2)C1 ZINC000192559155 1197247471 /nfs/dbraw/zinc/24/74/71/1197247471.db2.gz UNPCWJXCUXHEFZ-KRWDZBQOSA-N 1 0 376.505 0.072 10 0 GCAERO Cn1c2ccc(C[NH2+][C@H]3CC(=O)N(CCN4CCOCC4)C3)cc2sc1=O ZINC000192684262 1197247888 /nfs/dbraw/zinc/24/78/88/1197247888.db2.gz AYMANKVCQSCDLI-HNNXBMFYSA-N 1 0 390.509 0.623 10 0 GCAERO CS(=O)(=O)N[C@H]1CCN(C(=O)NC[C@@H]2CC[N@H+](Cc3ccccc3)C2)C1 ZINC000192790898 1197248710 /nfs/dbraw/zinc/24/87/10/1197248710.db2.gz MPZRDBYZTXCTLN-IRXDYDNUSA-N 1 0 380.514 0.842 10 0 GCAERO CC(=O)c1ccc(S(=O)(=O)NCC(=O)N(C)[C@H]2CC[N@@H+](C3CC3)C2)cc1 ZINC000475837244 1197267457 /nfs/dbraw/zinc/26/74/57/1197267457.db2.gz OZWYATWIVIWUHL-INIZCTEOSA-N 1 0 379.482 0.863 10 0 GCAERO C[NH+]1CCN(c2ncccc2CNC(=O)N2CCN(c3cccnn3)CC2)CC1 ZINC000171196059 1197314933 /nfs/dbraw/zinc/31/49/33/1197314933.db2.gz IUJOSWBDYJVDLE-UHFFFAOYSA-N 1 0 396.499 0.655 10 0 GCAERO O=C(NCCCC[NH+]1CCN(c2ncccn2)CC1)NC[C@H](O)C(F)(F)F ZINC000729613994 1197336883 /nfs/dbraw/zinc/33/68/83/1197336883.db2.gz BCGCOMKRYISDHF-ZDUSSCGKSA-N 1 0 390.410 0.601 10 0 GCAERO COc1ccc([C@@H]2[C@@H](C(=O)NC[C@@H](C)N3CC[NH+](C)CC3)CC(=O)N2C)cc1 ZINC000116201030 1197337648 /nfs/dbraw/zinc/33/76/48/1197337648.db2.gz GWWZICSVCLFXLU-MOXGXCLJSA-N 1 0 388.512 0.967 10 0 GCAERO Cn1cc(N2CC[C@@H](NC(=O)c3ccnc(N4CC[NH+](C)CC4)c3)C2=O)cn1 ZINC000117830472 1197338621 /nfs/dbraw/zinc/33/86/21/1197338621.db2.gz NORCLUFENHWUNE-MRXNPFEDSA-N 1 0 383.456 0.102 10 0 GCAERO CC(C)N1CC[C@@H](NC(=O)N2CCN(C3C[C@H]4CC[C@@H](C3)[N@H+]4C)CC2)C1=O ZINC000126043650 1197356568 /nfs/dbraw/zinc/35/65/68/1197356568.db2.gz STKJMGIVCYBZPQ-UJJTZGENSA-N 1 0 377.533 0.948 10 0 GCAERO CN1CC[C@H](NC(=O)Cn2ccc(=O)n(C)c2=O)[C@H]1c1ccc(Cl)cc1 ZINC000130638788 1197372691 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ZINC000262547062 1197534160 /nfs/dbraw/zinc/53/41/60/1197534160.db2.gz ODPLLIBEYOPHQG-HNAYVOBHSA-N 1 0 399.557 0.856 10 0 GCAERO COCC[NH2+]CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2C)C1 ZINC000262673040 1197536150 /nfs/dbraw/zinc/53/61/50/1197536150.db2.gz RXLWVGUZNSNDQX-CQSZACIVSA-N 1 0 388.490 0.044 10 0 GCAERO COc1ccc(C(=O)N2CCN(C(=O)[C@H]3CC(F)(F)CN3)CC2)c(OC)c1 ZINC000262968871 1197539656 /nfs/dbraw/zinc/53/96/56/1197539656.db2.gz LODLXLGGYZRHFK-CQSZACIVSA-N 1 0 383.395 0.985 10 0 GCAERO Cn1c(-c2ccc(S(C)(=O)=O)cc2)nnc1N1CCN2CCOC[C@H]2C1 ZINC000508706663 1197554856 /nfs/dbraw/zinc/55/48/56/1197554856.db2.gz PWLODRSNTCTEPO-CQSZACIVSA-N 1 0 377.470 0.406 10 0 GCAERO C[C@H](NC(=O)C(=O)N1CCNC(=O)C[C@@H]1c1ccccc1)C1CC[NH+](C)CC1 ZINC000672013821 1199005759 /nfs/dbraw/zinc/00/57/59/1199005759.db2.gz NYNAUOYVSZWEPP-MAUKXSAKSA-N 1 0 386.496 0.923 10 0 GCAERO Cc1ccc(N2CCC[C@H](NC(=O)C(=O)NCC[N@H+]3CC=C(C)CC3)C2)nn1 ZINC000672402866 1199228844 /nfs/dbraw/zinc/22/88/44/1199228844.db2.gz VSKBSELXEKADTJ-KRWDZBQOSA-N 1 0 386.500 0.638 10 0 GCAERO CC(C)c1nc2n(n1)C[C@H](NC(=O)C(=O)N1CC[C@@H]3[C@H](CCC[N@@H+]3C)C1)CC2 ZINC000672419524 1199233080 /nfs/dbraw/zinc/23/30/80/1199233080.db2.gz SLFRHAPLMHTPCE-BZUAXINKSA-N 1 0 388.516 0.775 10 0 GCAERO CN(CCC[NH+](C)C)C(=O)C(=O)NCc1ccc(N(C)S(C)(=O)=O)cc1 ZINC000672510368 1199248715 /nfs/dbraw/zinc/24/87/15/1199248715.db2.gz GQSUBOUVXSQRFP-UHFFFAOYSA-N 1 0 384.502 0.109 10 0 GCAERO Cc1nc2nc(N)nn2c(C)c1CCC(=O)NCCCC[NH+]1CCOCC1 ZINC000077217986 1199254523 /nfs/dbraw/zinc/25/45/23/1199254523.db2.gz HLEQESSTUCTGEG-UHFFFAOYSA-N 1 0 375.477 0.485 10 0 GCAERO COCC[N@H+](C)CCCC1CCN(C(=O)C(=O)NCc2ccn(C)n2)CC1 ZINC000672534198 1199263059 /nfs/dbraw/zinc/26/30/59/1199263059.db2.gz MWCCBSUKPUVXHY-UHFFFAOYSA-N 1 0 379.505 0.633 10 0 GCAERO COc1ccc(CCN2C(=O)C[C@H]([N@@H+]3CC[C@@H](CC(N)=O)C3)C2=O)cc1OC ZINC000672773053 1199331505 /nfs/dbraw/zinc/33/15/05/1199331505.db2.gz FASKSFOUEKRGTA-GJZGRUSLSA-N 1 0 389.452 0.571 10 0 GCAERO Cn1cc(N2CCC[C@H](NC(=O)C(=O)N3CCCC34CC[NH+](C)CC4)C2)cn1 ZINC000672889129 1199360896 /nfs/dbraw/zinc/36/08/96/1199360896.db2.gz BLCUIQNKWVAJOQ-INIZCTEOSA-N 1 0 388.516 0.592 10 0 GCAERO C[C@H](CNC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]n2C)C[NH+]1CCN(C)CC1 ZINC000114380281 1199390801 /nfs/dbraw/zinc/39/08/01/1199390801.db2.gz NPOOEDAVHUATAN-CYBMUJFWSA-N 1 0 386.500 0.752 10 0 GCAERO CCNC(=O)N1CC[C@@H]([NH2+][C@@H](C)CC(=O)N2CCC(C(=O)OCC)CC2)C1 ZINC000543090046 1199440071 /nfs/dbraw/zinc/44/00/71/1199440071.db2.gz OHGIDAZJAHNAGK-GOEBONIOSA-N 1 0 382.505 0.960 10 0 GCAERO Cc1cccc(N2CC[NH+](CCCNC(=O)N(C)Cc3nnnn3C)CC2)c1 ZINC000466213051 1199556996 /nfs/dbraw/zinc/55/69/96/1199556996.db2.gz YZXZURSKMGEZPP-UHFFFAOYSA-N 1 0 386.504 0.872 10 0 GCAERO C[NH+](C)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ncnn21 ZINC000543389016 1199694909 /nfs/dbraw/zinc/69/49/09/1199694909.db2.gz KRHXZYRREDTYNJ-INIZCTEOSA-N 1 0 380.452 0.748 10 0 GCAERO O=C(NC1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1)C(=O)N1CCc2cncnc2C1 ZINC000673586563 1199833593 /nfs/dbraw/zinc/83/35/93/1199833593.db2.gz MMLGADRRKYPJNW-MSOLQXFVSA-N 1 0 387.484 0.245 10 0 GCAERO O=C(N[C@@H]1CCN(C2CCOCC2)C1=O)[C@@]1(O)CC[N@H+](Cc2ccccc2)C1 ZINC000673847693 1199959556 /nfs/dbraw/zinc/95/95/56/1199959556.db2.gz INSDIQCZGJOOTL-WIYYLYMNSA-N 1 0 387.480 0.520 10 0 GCAERO CNC(=O)c1cc(S(=O)(=O)N2C[C@H](C[NH+](C)C)Oc3ccccc32)cn1C ZINC000675470424 1200412149 /nfs/dbraw/zinc/41/21/49/1200412149.db2.gz SJLQTVVNXXKGMG-ZDUSSCGKSA-N 1 0 392.481 0.903 10 0 GCAERO C[N@@H+]1CC[C@@H](NS(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)C1 ZINC000703994164 1200430035 /nfs/dbraw/zinc/43/00/35/1200430035.db2.gz KJTPJFGZJSGLRE-CYBMUJFWSA-N 1 0 379.482 0.932 10 0 GCAERO C[NH+](C)CCn1cc(NC(=O)C(=O)NCCNC(=O)c2ccc(F)cc2)cn1 ZINC000676093608 1200485595 /nfs/dbraw/zinc/48/55/95/1200485595.db2.gz XKUANOGMKAURSC-UHFFFAOYSA-N 1 0 390.419 0.069 10 0 GCAERO C[NH+](C)CCn1cc(NC(=O)C(=O)N[C@@H]2CCN(Cc3ccccc3)C2=O)cn1 ZINC000676093394 1200485661 /nfs/dbraw/zinc/48/56/61/1200485661.db2.gz IFQMKWMRXIUPSZ-QGZVFWFLSA-N 1 0 398.467 0.301 10 0 GCAERO COc1cccc2c1OC[C@@H](NC(=O)C(=O)Nc1cnn(CC[NH+](C)C)c1)C2 ZINC000676095013 1200485782 /nfs/dbraw/zinc/48/57/82/1200485782.db2.gz XOZWPLWLKNBHJH-AWEZNQCLSA-N 1 0 387.440 0.512 10 0 GCAERO COc1ccc(CNC(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)c(OC)c1 ZINC000676093805 1200486143 /nfs/dbraw/zinc/48/61/43/1200486143.db2.gz VGQHDPHVARKHMG-UHFFFAOYSA-N 1 0 375.429 0.717 10 0 GCAERO C[NH+](C)CCn1cc(NC(=O)C(=O)NC[C@H](O)COc2ccc(F)cc2)cn1 ZINC000676093656 1200486195 /nfs/dbraw/zinc/48/61/95/1200486195.db2.gz YZXBIRXXKHHNKS-HNNXBMFYSA-N 1 0 393.419 0.078 10 0 GCAERO CN(C)C(=O)[C@H]1CCC[C@H](NC(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)C1 ZINC000676096433 1200488397 /nfs/dbraw/zinc/48/83/97/1200488397.db2.gz LAPUJDAYKKNYAY-KBPBESRZSA-N 1 0 378.477 0.146 10 0 GCAERO COc1cccc(O[C@@H](C)CNC(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)c1 ZINC000676098012 1200488526 /nfs/dbraw/zinc/48/85/26/1200488526.db2.gz ZQSPJCBDBWNDGP-AWEZNQCLSA-N 1 0 389.456 0.976 10 0 GCAERO CN(C)C(=O)[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)C1 ZINC000676096435 1200488641 /nfs/dbraw/zinc/48/86/41/1200488641.db2.gz LAPUJDAYKKNYAY-UONOGXRCSA-N 1 0 378.477 0.146 10 0 GCAERO CN(C)C(=O)C1(CNC(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)CCCC1 ZINC000676096820 1200488644 /nfs/dbraw/zinc/48/86/44/1200488644.db2.gz QZDNOHXJFLDNKN-UHFFFAOYSA-N 1 0 378.477 0.148 10 0 GCAERO C[C@@H](NC(=O)C(=O)Nc1cnn(CC[NH+](C)C)c1)c1nc(C(C)(C)C)no1 ZINC000676099129 1200489672 /nfs/dbraw/zinc/48/96/72/1200489672.db2.gz JZPRQGYAGVSTON-LLVKDONJSA-N 1 0 377.449 0.941 10 0 GCAERO C[NH+](C)CCn1cc(NC(=O)C(=O)N2CCC([C@H](O)C(F)(F)F)CC2)cn1 ZINC000676099854 1200489850 /nfs/dbraw/zinc/48/98/50/1200489850.db2.gz IFIPUJAXFKIBNY-ZDUSSCGKSA-N 1 0 391.394 0.545 10 0 GCAERO C[NH+](C)CCn1cc(NC(=O)C(=O)NC[C@H](CO)Cc2ccc(F)cc2)cn1 ZINC000676089974 1200492754 /nfs/dbraw/zinc/49/27/54/1200492754.db2.gz PZNORUXQILSBPC-OAHLLOKOSA-N 1 0 391.447 0.490 10 0 GCAERO C[NH+](C)CCn1cc(NC(=O)C(=O)NCc2cccc(N3CCCC3=O)c2)cn1 ZINC000676089874 1200492853 /nfs/dbraw/zinc/49/28/53/1200492853.db2.gz OGUJYTKXSLWRAW-UHFFFAOYSA-N 1 0 398.467 0.826 10 0 GCAERO C[NH+](C)CCn1cc(NC(=O)C(=O)NCc2ccnc(N3CCCC3)c2)cn1 ZINC000676090683 1200493194 /nfs/dbraw/zinc/49/31/94/1200493194.db2.gz ZCMASEOEYLBCSW-UHFFFAOYSA-N 1 0 385.472 0.695 10 0 GCAERO CCCCNC(=O)C1CCN(C(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)CC1 ZINC000676091577 1200493812 /nfs/dbraw/zinc/49/38/12/1200493812.db2.gz OVPFZUASJBHHPB-UHFFFAOYSA-N 1 0 392.504 0.538 10 0 GCAERO C[C@H]1CN(C(=O)Nc2cnn(CC[NH+](C)C)c2)CCN1c1nccn2cnnc12 ZINC000676378756 1200552128 /nfs/dbraw/zinc/55/21/28/1200552128.db2.gz XEIVQCZJFGLOIN-AWEZNQCLSA-N 1 0 398.475 0.625 10 0 GCAERO C[NH+](C)CCn1ccc(NC(=O)C(=O)NCc2ccnc(OC(F)F)c2)n1 ZINC000551473945 1200638203 /nfs/dbraw/zinc/63/82/03/1200638203.db2.gz VNMOQPXLSLBBIF-UHFFFAOYSA-N 1 0 382.371 0.696 10 0 GCAERO CC1(c2cc(NC(=O)C(=O)NC[C@H]3CCC[N@@H+]3CCCO)no2)CCCC1 ZINC000453802806 1200803473 /nfs/dbraw/zinc/80/34/73/1200803473.db2.gz DTZIINKHLCCHPT-CQSZACIVSA-N 1 0 378.473 1.408 10 0 GCAERO Cc1ccc(NC(=O)C(=O)N(C)Cc2nnnn2C)c(OCC[NH+](C)C)c1 ZINC000466672999 1200830641 /nfs/dbraw/zinc/83/06/41/1200830641.db2.gz ZPOZVQGVPPUIDT-UHFFFAOYSA-N 1 0 375.433 0.056 10 0 GCAERO CCOC(=O)[C@@H]1CN(C(=O)Nc2ccn(C3CC[NH+](C)CC3)n2)CC12COC2 ZINC000455333895 1200932630 /nfs/dbraw/zinc/93/26/30/1200932630.db2.gz NWDQTVIIZGGECY-HNNXBMFYSA-N 1 0 391.472 1.193 10 0 GCAERO CC(=O)N1CCC(C)(C)c2cc(S(=O)(=O)N3CCN(C)C[C@H]3C[NH3+])ccc21 ZINC000923576123 1201149353 /nfs/dbraw/zinc/14/93/53/1201149353.db2.gz HCWHWNWVPXZLME-OAHLLOKOSA-N 1 0 394.541 0.984 10 0 GCAERO C[NH+](C)CCn1cc(NC(=O)C(=O)N[C@@H](C[S@](C)=O)c2ccccc2)cn1 ZINC000611248841 1201227150 /nfs/dbraw/zinc/22/71/50/1201227150.db2.gz UFCRRYOXSCHKTG-OQRWROFFSA-N 1 0 391.497 0.619 10 0 GCAERO CC[N@@H+]1CC[C@H](N(C)C(=O)[C@@H](C)NS(=O)(=O)c2c(C)nn(C)c2C)[C@H](C)C1 ZINC000173902865 1201407274 /nfs/dbraw/zinc/40/72/74/1201407274.db2.gz KNIHXPFNYJCCFH-XPKDYRNWSA-N 1 0 399.561 0.892 10 0 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1195951819 /nfs/dbraw/zinc/95/18/19/1195951819.db2.gz VVEUDGIRWQFFGR-HNNXBMFYSA-N 1 0 395.529 0.805 10 0 GCAERO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)C(=O)N2CCC(c3ncc[nH]3)CC2)C1 ZINC000550457413 1195979145 /nfs/dbraw/zinc/97/91/45/1195979145.db2.gz JQGSPFXSZVNMQB-MRXNPFEDSA-N 1 0 377.489 0.589 10 0 GCAERO CN(C)CC[NH+]1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1 ZINC000114142870 1196095521 /nfs/dbraw/zinc/09/55/21/1196095521.db2.gz PIVPQQIKAAJWCL-UHFFFAOYSA-N 1 0 387.484 0.080 10 0 GCAERO CN(C)C(=O)[C@@H]1CCC[N@@H+]1CCCNC(=O)N1C[C@@]2(CCOC2)OC(C)(C)C1 ZINC000474297614 1196107282 /nfs/dbraw/zinc/10/72/82/1196107282.db2.gz DMXCDZSGUYZSAF-OXJNMPFZSA-N 1 0 396.532 0.909 10 0 GCAERO CC1(C)CN(C(=O)NCCC[N@@H+]2CCC[C@@H](C(N)=O)C2)C[C@@]2(CCOC2)O1 ZINC000474357620 1196111450 /nfs/dbraw/zinc/11/14/50/1196111450.db2.gz QNWLILQBDYBNLC-DNVCBOLYSA-N 1 0 382.505 0.553 10 0 GCAERO O=C(C[NH2+]C1(CO)Cc2ccccc2C1)N1CCC(C(=O)N2CCCC2)CC1 ZINC000329327538 1196185896 /nfs/dbraw/zinc/18/58/96/1196185896.db2.gz XGLQWVABMMSIHD-UHFFFAOYSA-N 1 0 385.508 0.967 10 0 GCAERO CC[N@@H+]1CC[C@H]2OCCN(C(=O)[C@H](C)N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)[C@H]2C1 ZINC000329377184 1196190407 /nfs/dbraw/zinc/19/04/07/1196190407.db2.gz LXPUKMCKQJVRIT-ZOFXXKQRSA-N 1 0 377.485 0.872 10 0 GCAERO CC[N@@H+]1CC[C@H]2OCCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)[C@H]2C1 ZINC000329530029 1196203392 /nfs/dbraw/zinc/20/33/92/1196203392.db2.gz IOCCFASUDCDFIZ-DLBZAZTESA-N 1 0 381.498 0.872 10 0 GCAERO Cc1ccc(S(=O)(=O)N(C)CC(=O)NCC2(O)CC[NH+](C)CC2)cc1C ZINC000474981799 1196205421 /nfs/dbraw/zinc/20/54/21/1196205421.db2.gz XKAZQRHLPHKNCS-UHFFFAOYSA-N 1 0 383.514 0.497 10 0 GCAERO C[C@@H]1C[C@H](N(C)C(=O)CCN2CCN(C(=O)[C@@H]3CCCO3)CC2)CC[N@@H+]1C ZINC000329645582 1196214935 /nfs/dbraw/zinc/21/49/35/1196214935.db2.gz DJNBBOOEDUQEFJ-KURKYZTESA-N 1 0 380.533 0.641 10 0 GCAERO COc1ccc([C@@H]2CC[NH2+]C[C@@H]2NC(=O)N2CCS(=O)(=O)[C@@H](C)C2)cc1 ZINC000333633640 1196239381 /nfs/dbraw/zinc/23/93/81/1196239381.db2.gz HBFWYMZQRJTHJO-JQFCIGGWSA-N 1 0 381.498 0.969 10 0 GCAERO C[C@H]1[C@@H]([NH3+])CCN1C(=O)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1 ZINC000333653041 1196242091 /nfs/dbraw/zinc/24/20/91/1196242091.db2.gz WBJOPCPCSRMVOG-HOCLYGCPSA-N 1 0 395.529 0.254 10 0 GCAERO COc1ccc([C@@H]2CC[NH2+]C[C@@H]2NC(=O)N2CCN(S(C)(=O)=O)CC2)cc1 ZINC000333742220 1196261397 /nfs/dbraw/zinc/26/13/97/1196261397.db2.gz XTWWCGFXMWZDOY-IRXDYDNUSA-N 1 0 396.513 0.428 10 0 GCAERO CC1(C)C(=O)NC(=O)N1CC(=O)Nc1cccc(CN2CCC[C@@H]2C(N)=O)c1 ZINC000522852109 1196353250 /nfs/dbraw/zinc/35/32/50/1196353250.db2.gz FRRGPVQLXUSODL-CQSZACIVSA-N 1 0 387.440 0.405 10 0 GCAERO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CCN(C[C@@H]3CCCO3)CC2)C1 ZINC000248221891 1196411940 /nfs/dbraw/zinc/41/19/40/1196411940.db2.gz IARACZCBYDZRMQ-RBUKOAKNSA-N 1 0 382.549 0.256 10 0 GCAERO CCO[C@@H]1C[C@@](NC(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)(C(=O)OC)C1(C)C ZINC000444558303 1196503381 /nfs/dbraw/zinc/50/33/81/1196503381.db2.gz XURXWRGDJBFGPE-IQUTYRLHSA-N 1 0 383.489 0.260 10 0 GCAERO C[NH+](C)CC1CCN(C(=O)NCCN2CCN(C(=O)C3CCC3)CC2)CC1 ZINC000523430681 1196523474 /nfs/dbraw/zinc/52/34/74/1196523474.db2.gz HKQFIYKIMVYUMS-UHFFFAOYSA-N 1 0 379.549 0.914 10 0 GCAERO C[C@H]1CN(CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CCO1 ZINC000523436111 1196525009 /nfs/dbraw/zinc/52/50/09/1196525009.db2.gz WUBGEUPYQKVLDG-INIZCTEOSA-N 1 0 395.525 0.924 10 0 GCAERO CN(Cc1nnnn1C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1C ZINC000508537297 1196581492 /nfs/dbraw/zinc/58/14/92/1196581492.db2.gz PLRRGLDYJJKJHP-UHFFFAOYSA-N 1 0 396.503 0.340 10 0 GCAERO COCCC[N@H+](C)CCNC(=O)C(=O)Nc1cccc(N2CCOCC2)c1 ZINC000525279475 1196662842 /nfs/dbraw/zinc/66/28/42/1196662842.db2.gz RRVZWLDUZFCKOR-UHFFFAOYSA-N 1 0 378.473 0.546 10 0 GCAERO Cc1cc(NC(=O)C(=O)NCCNc2cc[nH+]cc2)n(Cc2ccccn2)n1 ZINC000446785531 1196672671 /nfs/dbraw/zinc/67/26/71/1196672671.db2.gz MPRWWWMGRKXGQP-UHFFFAOYSA-N 1 0 379.424 0.619 10 0 GCAERO CCOC1CC(CNC(=O)NCCNc2cc[nH+]cc2)(N2CCOCC2)C1 ZINC000446938908 1196684041 /nfs/dbraw/zinc/68/40/41/1196684041.db2.gz YGIXBNUEMJZNQU-UHFFFAOYSA-N 1 0 377.489 0.485 10 0 GCAERO CC(=O)N1CCN(c2cccc(NC(=O)C(=O)N(C)CCC[NH+](C)C)c2)CC1 ZINC000525853558 1196718650 /nfs/dbraw/zinc/71/86/50/1196718650.db2.gz FWJFWLXKKLGING-UHFFFAOYSA-N 1 0 389.500 0.704 10 0 GCAERO CN(CCC[NH+](C)C)C(=O)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1 ZINC000527352849 1196781461 /nfs/dbraw/zinc/78/14/61/1196781461.db2.gz BZJWMNSNNXPMIG-UHFFFAOYSA-N 1 0 382.486 0.575 10 0 GCAERO COc1ccc([C@H]2[C@@H](C(=O)N3CCN(CC[NH+](C)C)CC3)CC(=O)N2C)cc1 ZINC000116166458 1196795800 /nfs/dbraw/zinc/79/58/00/1196795800.db2.gz UGOPQGHTWNOGLQ-ICSRJNTNSA-N 1 0 388.512 0.920 10 0 GCAERO COc1cc(CN(C)C(=O)C(=O)Nc2ccn(CC[NH+](C)C)n2)cc(OC)c1 ZINC000448496986 1196810964 /nfs/dbraw/zinc/81/09/64/1196810964.db2.gz UHZPEVJPCFNNTN-UHFFFAOYSA-N 1 0 389.456 1.059 10 0 GCAERO CC(C)[C@H](CNC(=O)N1CCCN(c2cccnn2)CC1)[NH+]1CCN(C)CC1 ZINC000119158173 1196881137 /nfs/dbraw/zinc/88/11/37/1196881137.db2.gz MHLIHWBAADXDIV-SFHVURJKSA-N 1 0 389.548 0.970 10 0 GCAERO CC(=O)c1ccccc1NC(=O)[C@@H](C)N1CCN(C(=O)N2CC[NH2+]CC2)CC1 ZINC000530222780 1196967440 /nfs/dbraw/zinc/96/74/40/1196967440.db2.gz KZPFUUNGIRSENM-OAHLLOKOSA-N 1 0 387.484 0.859 10 0 GCAERO CCOC(=O)[C@H]1C[N@H+](CCN(Cc2ccccc2)S(C)(=O)=O)CC12COC2 ZINC000451137813 1196972341 /nfs/dbraw/zinc/97/23/41/1196972341.db2.gz POGSIWLXBBMEFG-QGZVFWFLSA-N 1 0 396.509 0.960 10 0 GCAERO CCOC(=O)[C@@H]1C[N@H+](Cc2ccc(S(=O)(=O)N(C)C)cc2)CC12COC2 ZINC000451129970 1196973907 /nfs/dbraw/zinc/97/39/07/1196973907.db2.gz DKGFBXAJVZYYNT-INIZCTEOSA-N 1 0 382.482 0.948 10 0 GCAERO CCOC(=O)[C@H]1C[N@@H+]([C@@H](C)C(=O)N2CCC[C@@H](C(=O)OCC)C2)CC12COC2 ZINC000451127654 1196974105 /nfs/dbraw/zinc/97/41/05/1196974105.db2.gz ANGQLBHRHWOVDA-ARFHVFGLSA-N 1 0 396.484 0.688 10 0 GCAERO CCOC(=O)[C@H]1C[N@H+](Cc2ccc(S(=O)(=O)N(C)C)cc2)CC12COC2 ZINC000451129971 1196974153 /nfs/dbraw/zinc/97/41/53/1196974153.db2.gz DKGFBXAJVZYYNT-MRXNPFEDSA-N 1 0 382.482 0.948 10 0 GCAERO CC(=O)c1cccc(S(=O)(=O)NCC(=O)NC[C@@H]2CCCC[N@@H+]2CCO)c1 ZINC000452364095 1197056116 /nfs/dbraw/zinc/05/61/16/1197056116.db2.gz AKOGRMAMKCRKHO-INIZCTEOSA-N 1 0 397.497 0.131 10 0 GCAERO CCOc1ccnc(N2CCC[N@H+](C[C@H](O)COC[C@H]3CCCO3)CC2)n1 ZINC000532013656 1197107573 /nfs/dbraw/zinc/10/75/73/1197107573.db2.gz NGAGVWUXECATJT-DLBZAZTESA-N 1 0 380.489 0.944 10 0 GCAERO Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)NC[C@@H]2CCC[N@H+]2C)C1 ZINC000170856059 1197155082 /nfs/dbraw/zinc/15/50/82/1197155082.db2.gz ZHAAVIIQZSXTGD-GJZGRUSLSA-N 1 0 383.518 0.638 10 0 GCAERO O=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCC(C[NH+]2CCCC2)CC1 ZINC000170812365 1197155252 /nfs/dbraw/zinc/15/52/52/1197155252.db2.gz KBPXHADWDBIPBN-UHFFFAOYSA-N 1 0 378.498 0.818 10 0 GCAERO Cn1cc(C[C@H]2CC(=O)N(C[C@H](O)C[N@@H+]3CCc4ccccc4C3)C2=O)cn1 ZINC000174058520 1197179950 /nfs/dbraw/zinc/17/99/50/1197179950.db2.gz GTJZDBGFCJMKNI-RBUKOAKNSA-N 1 0 382.464 0.757 10 0 GCAERO CCN1CC[NH+](C[C@@H](C)CNC(=O)N[C@H]2CCCN(c3cnn(C)c3)C2)CC1 ZINC000175715620 1197184329 /nfs/dbraw/zinc/18/43/29/1197184329.db2.gz HOQLKRNHQWSMFO-ROUUACIJSA-N 1 0 391.564 0.962 10 0 GCAERO Cn1cc(S(=O)(=O)NCC(=O)N[C@H]2CC[N@H+](C)[C@@H]2c2ccccc2)cn1 ZINC000180191318 1197200781 /nfs/dbraw/zinc/20/07/81/1197200781.db2.gz OAWZJSZPSYHHPX-DOTOQJQBSA-N 1 0 377.470 0.260 10 0 GCAERO C[C@H]([NH2+]CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1-n1cccn1 ZINC000183147205 1197207898 /nfs/dbraw/zinc/20/78/98/1197207898.db2.gz HVXRTZKAEYJEOL-LBPRGKRZSA-N 1 0 382.424 0.385 10 0 GCAERO C[C@@H]([NH2+]CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1-n1cccn1 ZINC000183147223 1197207959 /nfs/dbraw/zinc/20/79/59/1197207959.db2.gz HVXRTZKAEYJEOL-GFCCVEGCSA-N 1 0 382.424 0.385 10 0 GCAERO C[C@@H](CNC(=O)N[C@@H]1CCCN(c2cccnc2)C1=O)C[NH+]1CCN(C)CC1 ZINC000182854557 1197208035 /nfs/dbraw/zinc/20/80/35/1197208035.db2.gz FKKXPERLUMLRLE-FUHWJXTLSA-N 1 0 388.516 0.760 10 0 GCAERO C[C@@H]([NH2+]CCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1-n1cccn1 ZINC000183153248 1197208084 /nfs/dbraw/zinc/20/80/84/1197208084.db2.gz ZZOZNAJNYMHLRT-CQSZACIVSA-N 1 0 393.451 0.970 10 0 GCAERO C[C@H]([NH2+]CC(=O)NCCCN(C)S(C)(=O)=O)c1ccccc1-n1cccn1 ZINC000183173764 1197208152 /nfs/dbraw/zinc/20/81/52/1197208152.db2.gz HAYBLEFHAIFSLC-HNNXBMFYSA-N 1 0 393.513 0.921 10 0 GCAERO CCn1c(N)c(C(=O)C[NH2+][C@H](C)c2ccccc2-n2cccn2)c(=O)[nH]c1=O ZINC000183143870 1197208162 /nfs/dbraw/zinc/20/81/62/1197208162.db2.gz HXDRXGLJJSAPDR-GFCCVEGCSA-N 1 0 382.424 0.858 10 0 GCAERO Cc1cc(NC(=O)C(=O)N2CCN(CCO)[C@H](C)C2)nn1-c1cccc(F)c1 ZINC000190042148 1197239797 /nfs/dbraw/zinc/23/97/97/1197239797.db2.gz BWKDCDVWIQQVOR-CQSZACIVSA-N 1 0 389.431 0.783 10 0 GCAERO COCCN(C)S(=O)(=O)[C@H]1CCCN(Cc2cc(-c3cnn(C)c3)no2)C1 ZINC000190366843 1197240917 /nfs/dbraw/zinc/24/09/17/1197240917.db2.gz WJRMEBFMVWUNKJ-INIZCTEOSA-N 1 0 397.501 0.948 10 0 GCAERO C[N@@H+]1CCCC[C@@H]1CN1CCN(C(=O)c2cccc(CS(N)(=O)=O)c2)CC1 ZINC000170953643 1197308414 /nfs/dbraw/zinc/30/84/14/1197308414.db2.gz GFPHDEXAUOCLGI-GOSISDBHSA-N 1 0 394.541 0.717 10 0 GCAERO CC(C)[C@@H](CNC(=O)N1CCN(c2cccnn2)CC1)[NH+]1CCN(C)CC1 ZINC000171006756 1197309687 /nfs/dbraw/zinc/30/96/87/1197309687.db2.gz JAXLNUWTVUTTHY-QGZVFWFLSA-N 1 0 375.521 0.580 10 0 GCAERO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)Cn2nnc(-c3cccc(F)c3)n2)C1 ZINC000019064534 1197316258 /nfs/dbraw/zinc/31/62/58/1197316258.db2.gz JPQUYQAUKZEGRN-INIZCTEOSA-N 1 0 376.436 0.952 10 0 GCAERO CC(=O)N[C@@H]1CCCN(C(=O)C[NH+]2CCC(C(=O)N3CCCCC3)CC2)C1 ZINC000101546333 1197323533 /nfs/dbraw/zinc/32/35/33/1197323533.db2.gz BDRNIAAPOQIISJ-GOSISDBHSA-N 1 0 378.517 0.838 10 0 GCAERO Cn1cc(/C=C/C(=O)NC2CC[NH+](CCc3ccccc3)CC2)c(=O)n(C)c1=O ZINC000027932480 1197328824 /nfs/dbraw/zinc/32/88/24/1197328824.db2.gz ABKMIWVCHZJADO-CMDGGOBGSA-N 1 0 396.491 0.921 10 0 GCAERO C[NH+](C)C[C@@H]1CCN(C(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N2C2CC2)C1 ZINC000113457638 1197335779 /nfs/dbraw/zinc/33/57/79/1197335779.db2.gz AISIPORYXOKRBD-LIRRHRJNSA-N 1 0 384.480 0.872 10 0 GCAERO 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