smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name OCC[NH+](CCO)C[C@H](O)COc1ccc2ccccc2c1Br ZINC000002690323 530532924 /nfs/dbraw/zinc/53/29/24/530532924.db2.gz HIQZANLUXCGDEU-AWEZNQCLSA-N 1 0 384.270 1.629 10 0 GDAERO O=C(NCCNS(=O)(=O)c1cccc(Cl)c1)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000171900113 530604769 /nfs/dbraw/zinc/60/47/69/530604769.db2.gz NDXUEBGWNDFKMW-CQSZACIVSA-N 1 0 386.905 1.108 10 0 GDAERO O=C(NC[C@H](O)C[NH+]1CCCCC1)C(=O)Nc1ccc(Br)cc1 ZINC000041642838 530623097 /nfs/dbraw/zinc/62/30/97/530623097.db2.gz CZAWYDGJEZWEFV-AWEZNQCLSA-N 1 0 384.274 1.351 10 0 GDAERO C[C@@H]1C[N@H+](C[C@H](O)COc2cccc(Br)c2)C[C@@H]1N1CCOCC1 ZINC000177281179 530700261 /nfs/dbraw/zinc/70/02/61/530700261.db2.gz VMRUTNNLLFSWEN-HFTRVMKXSA-N 1 0 399.329 1.841 10 0 GDAERO Cc1cc(Br)cc(C)c1NC(=O)C(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000177675637 530708654 /nfs/dbraw/zinc/70/86/54/530708654.db2.gz QAHNXHVACGOTNQ-CQSZACIVSA-N 1 0 398.301 1.793 10 0 GDAERO O=C(Nc1ccccc1I)C(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000177694262 530709595 /nfs/dbraw/zinc/70/95/95/530709595.db2.gz BMLQEMKFHHUEPC-NSHDSACASA-N 1 0 399.232 1.536 10 0 GDAERO CC[N@@H+]1CCC[C@@H](NC(=O)NCCNS(=O)(=O)c2cc(C)sc2C)C1 ZINC000178962309 530732393 /nfs/dbraw/zinc/73/23/93/530732393.db2.gz DDLYOZYAJAOQHV-CQSZACIVSA-N 1 0 388.559 1.427 10 0 GDAERO C[C@H]1C[N@@H+](C2CCN(CC(=O)Nc3ccc(Br)cn3)CC2)CCO1 ZINC000066562272 530763217 /nfs/dbraw/zinc/76/32/17/530763217.db2.gz AAVRNGBUHZNESP-ZDUSSCGKSA-N 1 0 397.317 1.968 10 0 GDAERO CCc1nc(NC(=O)C[NH2+][C@H](C)c2ccc(S(N)(=O)=O)cc2)sc1C ZINC000182859584 530806103 /nfs/dbraw/zinc/80/61/03/530806103.db2.gz SMGBLKSMUOSRAN-SNVBAGLBSA-N 1 0 382.511 1.951 10 0 GDAERO C[C@@H](O)C[N@@H+]1CCN(C(=O)Nc2cc(Br)cn(C)c2=O)C[C@@H]1C ZINC000182016942 530793317 /nfs/dbraw/zinc/79/33/17/530793317.db2.gz RDMMKRWRIYGKPY-WDEREUQCSA-N 1 0 387.278 1.067 10 0 GDAERO CCC[NH+]1CCC(CNS(=O)(=O)c2ccc(CCNC(C)=O)s2)CC1 ZINC000101576284 530825231 /nfs/dbraw/zinc/82/52/31/530825231.db2.gz RNBSCKUUZIFTNA-UHFFFAOYSA-N 1 0 387.571 1.827 10 0 GDAERO C[NH+](C)[C@@H]1CCN(S(=O)(=O)c2cc(Br)cc3c2OCC3)C1 ZINC000185956097 530849065 /nfs/dbraw/zinc/84/90/65/530849065.db2.gz KLYSRCWWKKDGRV-GFCCVEGCSA-N 1 0 375.288 1.709 10 0 GDAERO O=S(=O)(c1cc(Br)cc2c1OCC2)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000185981483 530849566 /nfs/dbraw/zinc/84/95/66/530849566.db2.gz MDABJUUEPPZGAY-CYBMUJFWSA-N 1 0 387.299 1.853 10 0 GDAERO CN(C)S(=O)(=O)c1cc(C(=O)N(C[C@H]2CCC[NH2+]2)C2CC2)ccc1Cl ZINC000186529587 530856884 /nfs/dbraw/zinc/85/68/84/530856884.db2.gz QZQQFNNQNVTILD-CYBMUJFWSA-N 1 0 385.917 1.947 10 0 GDAERO CCOc1ccc(NC(=O)C(=O)N2CC[C@H]([NH+](C)C)C2)cc1Br ZINC000188671034 530897988 /nfs/dbraw/zinc/89/79/88/530897988.db2.gz ZSVPFWRJAASWSF-LBPRGKRZSA-N 1 0 384.274 1.949 10 0 GDAERO CN1CCO[C@@H](C[NH2+]Cc2ccc(Br)cc2N2CCOCC2)C1 ZINC000188726228 530899723 /nfs/dbraw/zinc/89/97/23/530899723.db2.gz DCJPIBVXKPPCBT-INIZCTEOSA-N 1 0 384.318 1.706 10 0 GDAERO CCCS(=O)(=O)CC[N@@H+]1CCC[C@@H](N(C)CC(=O)OC(C)(C)C)CC1 ZINC000190506368 530931800 /nfs/dbraw/zinc/93/18/00/530931800.db2.gz HUFRMRKVLWTRTG-MRXNPFEDSA-N 1 0 376.563 1.939 10 0 GDAERO CCC[C@H](C)CS(=O)(=O)N1CCN(C[C@@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000117372924 530912896 /nfs/dbraw/zinc/91/28/96/530912896.db2.gz PHGGBVTYBNJKFI-ZWKOTPCHSA-N 1 0 375.579 1.479 10 0 GDAERO CC[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)Nc1cncc(Br)c1 ZINC000190357196 530928914 /nfs/dbraw/zinc/92/89/14/530928914.db2.gz BHGJHRYPPULNPW-UONOGXRCSA-N 1 0 381.274 1.868 10 0 GDAERO CS(=O)(=O)N[C@H]1CCC[N@H+](C[C@H](O)COCc2ccc(Cl)cc2)C1 ZINC000125711258 531010347 /nfs/dbraw/zinc/01/03/47/531010347.db2.gz WSYPIXVIJSNQEY-HOTGVXAUSA-N 1 0 376.906 1.231 10 0 GDAERO C[N@@H+]1CC[C@H]2[C@@H](CCCN2C(=O)c2cc(S(N)(=O)=O)cc(Cl)c2F)C1 ZINC000245885421 531061222 /nfs/dbraw/zinc/06/12/22/531061222.db2.gz OSMSWWKNBMCFEL-HZMBPMFUSA-N 1 0 389.880 1.683 10 0 GDAERO [NH3+][C@@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(S(=O)(=O)C(F)(F)F)cc3)C[C@H]12 ZINC000249544781 531087787 /nfs/dbraw/zinc/08/77/87/531087787.db2.gz JZUWXOYWZWUMJA-JIMOISOXSA-N 1 0 398.428 1.338 10 0 GDAERO CCc1nc(C(=O)NC[C@@H]2C[NH2+]C[C@H]2O)nn1-c1c(Cl)cccc1Cl ZINC000262250053 531113666 /nfs/dbraw/zinc/11/36/66/531113666.db2.gz LMWCXXGYRVNJFU-JOYOIKCWSA-N 1 0 384.267 1.447 10 0 GDAERO O=C(NC[C@@H]1C[NH2+]C[C@H]1O)[C@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1 ZINC000262375600 531118610 /nfs/dbraw/zinc/11/86/10/531118610.db2.gz WPSQENCGGLRXPR-NILFDRSVSA-N 1 0 386.279 1.295 10 0 GDAERO O=C(Nc1cc(C(=O)NC[C@H]2C[NH2+]C[C@H]2O)ccc1Cl)c1cccs1 ZINC000262382269 531118614 /nfs/dbraw/zinc/11/86/14/531118614.db2.gz XCUACGIBMMVFKI-BXUZGUMPSA-N 1 0 379.869 1.964 10 0 GDAERO O=C(NCC1CCN(S(=O)(=O)C(F)F)CC1)[C@]12C[NH2+]C[C@@H]1CCCC2 ZINC000262587382 531124849 /nfs/dbraw/zinc/12/48/49/531124849.db2.gz VPGRFCYYBHAJQM-XJKSGUPXSA-N 1 0 379.473 1.147 10 0 GDAERO C[NH+](C)C[C@@H]1CN(Cc2nnnn2-c2ccccc2Br)CCO1 ZINC000155269576 531198684 /nfs/dbraw/zinc/19/86/84/531198684.db2.gz UEBQDFZIEHHDKI-GFCCVEGCSA-N 1 0 381.278 1.187 10 0 GDAERO Cc1nc2ccc(Br)cn2c1C(=O)N1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000408317339 531232401 /nfs/dbraw/zinc/23/24/01/531232401.db2.gz WSNPCXXMPDTBRJ-STQMWFEESA-N 1 0 379.258 1.560 10 0 GDAERO CN1CCN(C(=O)[C@@H]2CCCN2C(=O)c2ncccc2Br)CC1 ZINC000408315334 531232853 /nfs/dbraw/zinc/23/28/53/531232853.db2.gz ZXOBDOCOJVTTHB-ZDUSSCGKSA-N 1 0 381.274 1.223 10 0 GDAERO O=S(=O)(c1ccc(Cl)c(Br)c1)N1CCO[C@H]2C[NH2+]C[C@H]21 ZINC000366990921 531798718 /nfs/dbraw/zinc/79/87/18/531798718.db2.gz VJUXVGJXHVUSFJ-NEPJUHHUSA-N 1 0 381.679 1.464 10 0 GDAERO Cc1csc([C@@H](NC(=O)N2CCN([C@@H]3CC[NH2+]C3)CC2)C(F)(F)F)n1 ZINC000333395043 532233126 /nfs/dbraw/zinc/23/31/26/532233126.db2.gz YBNSZYAENHRQEM-VXGBXAGGSA-N 1 0 377.436 1.744 10 0 GDAERO Cc1nc(NC[C@@H]2CCCC[N@@H+]2Cc2ccccc2)sc1S(N)(=O)=O ZINC000379671598 532295028 /nfs/dbraw/zinc/29/50/28/532295028.db2.gz LPHRWAXYHXWELU-HNNXBMFYSA-N 1 0 380.539 2.566 10 0 GDAERO O[C@H](COc1cccc(C[NH2+]Cc2[nH]nc3c2CCC3)c1)CN1CCOCC1 ZINC000012305185 204394015 /nfs/dbraw/zinc/39/40/15/204394015.db2.gz STINKVKFCFBDFR-KRWDZBQOSA-N 1 0 386.496 1.260 10 0 GDAERO Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2CC(=O)NCCC[NH+]1CCCC1 ZINC000065306819 205227968 /nfs/dbraw/zinc/22/79/68/205227968.db2.gz ARRWNIAJTDEVMJ-LJQANCHMSA-N 1 0 398.507 1.548 10 0 GDAERO CNC(=O)[C@@H](c1ccccc1F)N1CCC[C@H]1C(=O)NCC[NH+]1CCCC1 ZINC000096113047 206117126 /nfs/dbraw/zinc/11/71/26/206117126.db2.gz XQXONVPNGSLIKP-ZWKOTPCHSA-N 1 0 376.476 1.289 10 0 biogenic GDAERO CNC(=O)[C@@H](c1ccc(Cl)cc1)N1CCC[C@H]1C(=O)NCC[NH+]1CCCC1 ZINC000096113146 206117721 /nfs/dbraw/zinc/11/77/21/206117721.db2.gz XXJVDYYSHAHYBY-ZWKOTPCHSA-N 1 0 392.931 1.804 10 0 GDAERO COCc1cc(=O)[nH]c(NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)n1 ZINC000057343236 522904999 /nfs/dbraw/zinc/90/49/99/522904999.db2.gz HTBPKZPTMPOGEA-UHFFFAOYSA-N 1 0 375.448 1.680 10 0 GDAERO COc1cc(C[NH2+]CCOCCO)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729745 570782711 /nfs/dbraw/zinc/78/27/11/570782711.db2.gz FLCKDAHGQFJHFI-UHFFFAOYSA-N 1 0 385.424 1.562 10 0 GDAERO CC[C@H]1CN(C(=O)c2ccc(OC)c(Br)n2)CC[N@@H+]1C[C@H](C)O ZINC000248458180 645099788 /nfs/dbraw/zinc/09/97/88/645099788.db2.gz UNBHDNRBEOFLGJ-RYUDHWBXSA-N 1 0 386.290 1.770 10 0 GDAERO C[C@@H]([NH2+]CC(C)(C)NS(C)(=O)=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000301313089 645234836 /nfs/dbraw/zinc/23/48/36/645234836.db2.gz CWUPOKNSSPYLGU-ZIAGYGMSSA-N 1 0 377.551 1.939 10 0 GDAERO O=C(NCCc1nc(C(F)(F)F)cs1)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000173553016 530632572 /nfs/dbraw/zinc/63/25/72/530632572.db2.gz GHGLCPIXVZGAGC-LLVKDONJSA-N 1 0 380.436 1.850 10 0 GDAERO CC[C@H](O)C[NH+]1CCN(Cc2nnnn2-c2ccccc2Br)CC1 ZINC000174091317 530642832 /nfs/dbraw/zinc/64/28/32/530642832.db2.gz AZSJWDRQBWTRKB-ZDUSSCGKSA-N 1 0 395.305 1.313 10 0 GDAERO O=C1NCCN1C1CC[NH+](C[C@@H](O)COc2cccc(Br)c2)CC1 ZINC000051449852 530679299 /nfs/dbraw/zinc/67/92/99/530679299.db2.gz PYZGTMWFWAFRLJ-OAHLLOKOSA-N 1 0 398.301 1.678 10 0 GDAERO CN(C)S(=O)(=O)c1cc(C(=O)N2CCC[N@@H+](C3CC3)CC2)ccc1Cl ZINC000061605451 530741723 /nfs/dbraw/zinc/74/17/23/530741723.db2.gz ORFYBVQWXNYTIH-UHFFFAOYSA-N 1 0 385.917 1.901 10 0 GDAERO C[C@@H]1C[N@@H+](C2CCN(CC(=O)Nc3ccc(Br)cn3)CC2)CCO1 ZINC000066562270 530763411 /nfs/dbraw/zinc/76/34/11/530763411.db2.gz AAVRNGBUHZNESP-CYBMUJFWSA-N 1 0 397.317 1.968 10 0 GDAERO CCN(C1CCN(C(=O)N[C@H](CC(C)C)C[NH+](C)C)CC1)S(C)(=O)=O ZINC000066977078 530771230 /nfs/dbraw/zinc/77/12/30/530771230.db2.gz RXXKTIRYBUWLTD-OAHLLOKOSA-N 1 0 376.567 1.418 10 0 GDAERO C[C@@H](O)C[N@@H+]1CCN(C(=O)NCc2ccc(O)c(Br)c2)C[C@H]1C ZINC000186538287 530857906 /nfs/dbraw/zinc/85/79/06/530857906.db2.gz XHGWVVZKFSPTBA-VXGBXAGGSA-N 1 0 386.290 1.751 10 0 GDAERO Cn1nc(Br)cc1C(=O)NC[C@H]1C[C@H](O)C[N@@H+]1Cc1ccccc1 ZINC000192195075 530964272 /nfs/dbraw/zinc/96/42/72/530964272.db2.gz YDFOFXKJWGGVHO-KGLIPLIRSA-N 1 0 393.285 1.548 10 0 GDAERO O=C(COc1ccc(I)cc1)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000195310872 531020764 /nfs/dbraw/zinc/02/07/64/531020764.db2.gz YXYROQHFPPITIM-CYBMUJFWSA-N 1 0 386.233 1.977 10 0 GDAERO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)CNC(=O)c1ccc(Br)cc1 ZINC000248574285 531079515 /nfs/dbraw/zinc/07/95/15/531079515.db2.gz OCMSIHLAVRMXRH-DOMZBBRYSA-N 1 0 380.286 1.874 10 0 GDAERO [NH3+][C@@H]1CC[C@H]2CN(S(=O)(=O)c3cc(Br)cnc3Cl)C[C@@H]12 ZINC000248693657 531081518 /nfs/dbraw/zinc/08/15/18/531081518.db2.gz YHQLAQLJXLFKME-FXBDTBDDSA-N 1 0 380.695 1.855 10 0 GDAERO C[NH+](C)C[C@@H]1CN(C(=O)c2ccc(Br)cc2-n2cncn2)CCO1 ZINC000135015774 531105935 /nfs/dbraw/zinc/10/59/35/531105935.db2.gz MYWYCMKHDJVEKY-CYBMUJFWSA-N 1 0 394.273 1.432 10 0 GDAERO C[NH+](C)[C@H](Cc1ccccc1)C(=O)NCCNS(=O)(=O)c1cccs1 ZINC000154807408 531189861 /nfs/dbraw/zinc/18/98/61/531189861.db2.gz JDZVVBWNRLBSSD-OAHLLOKOSA-N 1 0 381.523 1.316 10 0 GDAERO C[N@@H+]1CC[C@H]2OCCN(Cc3nnc(-c4ccc(Br)o4)o3)[C@@H]2C1 ZINC000408037273 531212840 /nfs/dbraw/zinc/21/28/40/531212840.db2.gz BBOUQNQKUAIZST-GHMZBOCLSA-N 1 0 383.246 1.997 10 0 GDAERO C[NH+](C)[C@H]1CCN(C(=O)c2n[nH]c3ccc(I)cc32)C1 ZINC000408232035 531227467 /nfs/dbraw/zinc/22/74/67/531227467.db2.gz LIEMEOKVMJUZJA-JTQLQIEISA-N 1 0 384.221 1.944 10 0 GDAERO C[N@@H+]1[C@@H]2CCN(Cc3ccccc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCCC1 ZINC000035442381 204219606 /nfs/dbraw/zinc/21/96/06/204219606.db2.gz LJDZQYXAKKSQJF-ZVDOUQERSA-N 1 0 384.524 1.462 10 0 biogenic GDAERO COc1cccc2c1cc1c(=O)n(CC(=O)NCC[NH+]3CCCC3)nc(C)n12 ZINC000006749780 204200089 /nfs/dbraw/zinc/20/00/89/204200089.db2.gz BRDCAJHCXAGUBV-UHFFFAOYSA-N 1 0 383.452 1.178 10 0 GDAERO Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCC([NH+]3CCCC3)CC2)cc1 ZINC000011817317 204353699 /nfs/dbraw/zinc/35/36/99/204353699.db2.gz QPXNWTFGZFRCCJ-NRFANRHFSA-N 1 0 398.551 1.772 10 0 GDAERO CCC[NH+]1CCN(Cc2cccn2-c2nnc(N3CCOCC3)s2)CC1 ZINC000020942904 204747543 /nfs/dbraw/zinc/74/75/43/204747543.db2.gz AOWHNWHIYLDPDD-UHFFFAOYSA-N 1 0 376.530 1.693 10 0 GDAERO COC(=O)[C@]1(C)C[C@H](C(=O)NCCNC(C)=O)[C@H](c2ccccc2C)[N@@H+]1C ZINC000039442985 205043544 /nfs/dbraw/zinc/04/35/44/205043544.db2.gz ZRCGZBBHBNLHJM-ZWOKBUDYSA-N 1 0 375.469 1.172 10 0 GDAERO OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)C[N@@H+]1CCCCCOCC12CC3CC(CC(C3)C1)C2 ZINC000049054534 205124834 /nfs/dbraw/zinc/12/48/34/205124834.db2.gz XVYLNHVEAOOEGI-CURLCGPBSA-N 1 0 397.556 1.149 10 0 in-vitro GDAERO COCCN1C(=O)C[C@@H](C[NH2+]Cc2ccc3c[nH]nc3c2)[C@@H]1c1cnn(C)c1 ZINC000275356735 570691207 /nfs/dbraw/zinc/69/12/07/570691207.db2.gz UWRONTLHQZUADQ-OXJNMPFZSA-N 1 0 382.468 1.622 10 0 GDAERO Cn1cc([C@@H]2NC(=O)CC[C@H]2[NH2+]Cc2cc(Cl)c3c(c2)OCCO3)cn1 ZINC000275582441 570696723 /nfs/dbraw/zinc/69/67/23/570696723.db2.gz PEBXJUKATNHAFC-PBHICJAKSA-N 1 0 376.844 1.954 10 0 GDAERO CC[C@@H]1CN(Cn2nnn(Cc3cccs3)c2=S)CC[N@@H+]1CCOC ZINC000117324657 644650784 /nfs/dbraw/zinc/65/07/84/644650784.db2.gz PKOGHQLHHBGCTF-CQSZACIVSA-N 1 0 382.559 1.919 10 0 GDAERO C[C@H](O)CN1CCN(C(=O)COc2ccc(C=O)cc2Br)C[C@H]1C ZINC000246935197 645097082 /nfs/dbraw/zinc/09/70/82/645097082.db2.gz RMDFIGWCAYYELQ-OLZOCXBDSA-N 1 0 399.285 1.554 10 0 GDAERO O=C1[C@@H](N2C[C@@H]3CCS(=O)(=O)[C@@H]3C2)CCN1c1cccc(Br)c1 ZINC000329155465 645299450 /nfs/dbraw/zinc/29/94/50/645299450.db2.gz CIHYRVHGQHPGTI-TUKIKUTGSA-N 1 0 399.310 1.673 10 0 GDAERO O=Cc1ccc(OCC(=O)NC[C@H]2CN(C3CC3)CCO2)c(Br)c1 ZINC000173470726 530630953 /nfs/dbraw/zinc/63/09/53/530630953.db2.gz UUJRPWWBGASWFD-AWEZNQCLSA-N 1 0 397.269 1.620 10 0 GDAERO Cc1ccc(Br)cc1NC(=O)C(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000177675505 530708531 /nfs/dbraw/zinc/70/85/31/530708531.db2.gz FKCALOGAKCWLIY-CYBMUJFWSA-N 1 0 384.274 1.485 10 0 GDAERO O=C(c1cc(Cn2cc(Br)cn2)on1)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000178538797 530722293 /nfs/dbraw/zinc/72/22/93/530722293.db2.gz CNRSJGVCDKIQKV-LBPRGKRZSA-N 1 0 380.246 1.602 10 0 GDAERO C[NH+](C)[C@H]1CCN(C(=O)C(=O)Nc2cc(F)c(Br)c(F)c2)C1 ZINC000179966685 530754503 /nfs/dbraw/zinc/75/45/03/530754503.db2.gz DYTSVAOIOHCZOP-VIFPVBQESA-N 1 0 376.201 1.828 10 0 GDAERO 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395.301 1.774 10 0 GDAERO CN(C(=O)N[C@H]1C[C@H](c2ccc(F)c(Br)c2)C1)[C@H]1C[NH2+]C[C@@H]1O ZINC000333855180 532252455 /nfs/dbraw/zinc/25/24/55/532252455.db2.gz YCOBVCNAZXSQQX-GVARAGBVSA-N 1 0 386.265 1.808 10 0 GDAERO COc1ccc(C[N@H+](CCN2CCOCC2)C[C@@H](O)COC(C)C)cc1OC ZINC000036095566 205005795 /nfs/dbraw/zinc/00/57/95/205005795.db2.gz NGBBZKMSYVABAS-LJQANCHMSA-N 1 0 396.528 1.624 10 0 GDAERO Cc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2CC(=O)NCCC[NH+]1CCCC1 ZINC000065306820 205227946 /nfs/dbraw/zinc/22/79/46/205227946.db2.gz ARRWNIAJTDEVMJ-IBGZPJMESA-N 1 0 398.507 1.548 10 0 GDAERO O=C([C@H]1O[C@H](CC[NH+]2CCN(c3ccccn3)CC2)CC[C@@H]1O)N1CCCC1 ZINC000030879291 206081524 /nfs/dbraw/zinc/08/15/24/206081524.db2.gz OGONHQWDMDLRPD-BJLQDIEVSA-N 1 0 388.512 1.125 10 0 biogenic GDAERO COC(=O)c1ccc(Br)c(S(=O)(=O)N2CC[C@@H]([NH+](C)C)C2)c1 ZINC000170873446 530590494 /nfs/dbraw/zinc/59/04/94/530590494.db2.gz KZXTWHZNHFBVHZ-LLVKDONJSA-N 1 0 391.287 1.560 10 0 GDAERO CC[C@H]1CN(C(=O)c2cc(I)c[nH]2)CC[N@@H+]1C[C@@H](C)O ZINC000174638697 530651306 /nfs/dbraw/zinc/65/13/06/530651306.db2.gz TWTAKQLVNGYUKD-PWSUYJOCSA-N 1 0 391.253 1.537 10 0 GDAERO COc1cc(S(=O)(=O)N2CC[N@@H+]3CCC[C@@H]3C2)ccc1Br ZINC000175279943 530662594 /nfs/dbraw/zinc/66/25/94/530662594.db2.gz CMFVUSYEFXJHGD-LLVKDONJSA-N 1 0 375.288 1.926 10 0 GDAERO O=C(NC[C@@H](O)C[NH+]1CCCCC1)C(=O)Nc1cc(F)c(F)cc1Cl ZINC000176800583 530691811 /nfs/dbraw/zinc/69/18/11/530691811.db2.gz BULWPZXYQFPEBZ-SNVBAGLBSA-N 1 0 375.803 1.520 10 0 GDAERO Cc1cc(Br)ccc1NC(=O)C(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000177674507 530708381 /nfs/dbraw/zinc/70/83/81/530708381.db2.gz ZITMZKRKWYPVPB-CYBMUJFWSA-N 1 0 384.274 1.485 10 0 GDAERO O=C(NCC1CC[NH+](CCO)CC1)c1cc2c(c(Br)c1)OCO2 ZINC000179173100 530736214 /nfs/dbraw/zinc/73/62/14/530736214.db2.gz QCCJYPRNVFWFCS-UHFFFAOYSA-N 1 0 385.258 1.612 10 0 GDAERO C[C@@H]1C[N@@H+](CC2CCN(S(=O)(=O)c3ncn(C)c3Cl)CC2)C[C@H](C)O1 ZINC000102661022 530829056 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C[N@@H+]1CCC[C@H]1C(=O)N1CCN(C[C@@H](O)c2cccc(Br)c2)CC1 ZINC000252696043 531091485 /nfs/dbraw/zinc/09/14/85/531091485.db2.gz LRWFHNGFCMWTBY-DLBZAZTESA-N 1 0 396.329 1.721 10 0 GDAERO CN(CC(=O)N1CC[N@@H+]2CCCC[C@@H]2C1)C(=O)c1ccc(Br)o1 ZINC000408021601 531212125 /nfs/dbraw/zinc/21/21/25/531212125.db2.gz IQQHBGYLHNYMFY-GFCCVEGCSA-N 1 0 384.274 1.811 10 0 GDAERO O=S(=O)(C[C@H]1CCCCC1(F)F)N1CC2(CC[NH2+]CC2)[C@@H]2COC[C@@H]21 ZINC000333636675 532243083 /nfs/dbraw/zinc/24/30/83/532243083.db2.gz HLHMHSPSNVXVQP-KFWWJZLASA-N 1 0 378.485 1.842 10 0 GDAERO O=S(=O)(c1cc(F)c(F)c(F)c1)N1CC2(CC[NH2+]CC2)[C@@H]2COC[C@@H]21 ZINC000333714812 532246758 /nfs/dbraw/zinc/24/67/58/532246758.db2.gz SVZXHWNBKJRYLO-RISCZKNCSA-N 1 0 376.400 1.493 10 0 GDAERO Cc1cccc(C(=O)N2CC[C@H]3OCC[NH2+][C@H]3C2)c1I ZINC000404248789 532306146 /nfs/dbraw/zinc/30/61/46/532306146.db2.gz HSRYDYDICHDDNK-QWHCGFSZSA-N 1 0 386.233 1.803 10 0 GDAERO CCC[NH+]1CCN(CCNC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)CC1 ZINC000064761417 205194687 /nfs/dbraw/zinc/19/46/87/205194687.db2.gz SCLAPVHINFKPPW-HXUWFJFHSA-N 1 0 386.540 1.221 10 0 GDAERO C[NH+]1CCN(CCCNC(=O)c2cn3ccnc(-c4ccccc4)c3n2)CC1 ZINC000065274373 205226210 /nfs/dbraw/zinc/22/62/10/205226210.db2.gz GVPIGQBPTAZJPY-UHFFFAOYSA-N 1 0 378.480 1.764 10 0 GDAERO CC(C)=CCN1CCNC(=O)[C@H]1CC(=O)N(C)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012713732 570967246 /nfs/dbraw/zinc/96/72/46/570967246.db2.gz KWRSERCCOCKUBZ-QGZVFWFLSA-N 1 0 378.561 1.911 10 0 GDAERO COc1ccc(CC[NH+]2CCC(CN(C)S(=O)(=O)c3cn[nH]c3)CC2)cc1 ZINC000095530995 571092829 /nfs/dbraw/zinc/09/28/29/571092829.db2.gz RYRLYAQUTWXUEX-UHFFFAOYSA-N 1 0 392.525 1.994 10 0 GDAERO CCC[NH+]1CCC(CNS(=O)(=O)c2ccc(F)c(S(C)(=O)=O)c2)CC1 ZINC000101576300 644597461 /nfs/dbraw/zinc/59/74/61/644597461.db2.gz JWILSMUPTLZUFD-UHFFFAOYSA-N 1 0 392.518 1.630 10 0 GDAERO CC(C)[N@@H+]1CCO[C@@H](CN2CCN(Cn3cc(Br)cn3)CC2)C1 ZINC000117325629 644650621 /nfs/dbraw/zinc/65/06/21/644650621.db2.gz AGSRURNXLXWYJU-INIZCTEOSA-N 1 0 386.338 1.330 10 0 GDAERO C[NH+](C)[C@H]1CCN(C(=O)CCNS(=O)(=O)c2c(Cl)cccc2Cl)C1 ZINC000170861202 530590387 /nfs/dbraw/zinc/59/03/87/530590387.db2.gz YVWQVTPNZNOGMG-NSHDSACASA-N 1 0 394.324 1.824 10 0 GDAERO NS(=O)(=O)c1ccc(NC[C@H](O)C[NH+]2CCCCC2)c(C(F)(F)F)c1 ZINC000174683907 530652236 /nfs/dbraw/zinc/65/22/36/530652236.db2.gz QDYLSZZYSYTUDO-NSHDSACASA-N 1 0 381.420 1.612 10 0 GDAERO CC[N@@H+]1CCC[C@@H]1CN(C)C(=O)CSCc1cc(=O)n2ccsc2n1 ZINC000176997272 530695180 /nfs/dbraw/zinc/69/51/80/530695180.db2.gz SAGGTAKYEYZYBH-CQSZACIVSA-N 1 0 380.539 1.932 10 0 GDAERO CC(C)(C)OC[C@@H](O)C[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000054147028 530699206 /nfs/dbraw/zinc/69/92/06/530699206.db2.gz ZJNAUBGFFHYALB-AWEZNQCLSA-N 1 0 376.544 1.667 10 0 GDAERO C[NH+](C)C[C@H]1CN(C(=O)C(=O)Nc2cc(Br)ccc2F)CCO1 ZINC000177676218 530708456 /nfs/dbraw/zinc/70/84/56/530708456.db2.gz JAJJXURNAAWXKN-NSHDSACASA-N 1 0 388.237 1.316 10 0 GDAERO O=S(=O)(NCC[NH2+]C1CCN(Cc2cccnc2)CC1)c1cccs1 ZINC000181532281 530785872 /nfs/dbraw/zinc/78/58/72/530785872.db2.gz PTGATNQTXWBLNX-UHFFFAOYSA-N 1 0 380.539 1.676 10 0 GDAERO Cc1cc(S(N)(=O)=O)sc1C(=O)N[C@@H](C)C[N@H+](C)Cc1ccccc1 ZINC000182079871 530794249 /nfs/dbraw/zinc/79/42/49/530794249.db2.gz HNUQFIFNJNYTDP-ZDUSSCGKSA-N 1 0 381.523 1.954 10 0 GDAERO O=S1(=O)CC[C@H]([NH2+]C[C@]2(N3CCOCC3)CCSC2)c2ccccc21 ZINC000186131805 530851668 /nfs/dbraw/zinc/85/16/68/530851668.db2.gz PQHXORLDQVKAAD-FUHWJXTLSA-N 1 0 382.551 1.703 10 0 GDAERO CN1CCO[C@H](C[NH2+]Cc2ccc(Br)cc2N2CCOCC2)C1 ZINC000188726210 530899371 /nfs/dbraw/zinc/89/93/71/530899371.db2.gz DCJPIBVXKPPCBT-MRXNPFEDSA-N 1 0 384.318 1.706 10 0 GDAERO CC[N@@H+]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(C[S@](C)=O)c2)C1 ZINC000115871001 530901979 /nfs/dbraw/zinc/90/19/79/530901979.db2.gz NVABLZRPMDROMX-DLUDVSRJSA-N 1 0 385.917 1.758 10 0 GDAERO O=S(=O)(NC1C[C@H]2CC[C@@H](C1)[NH2+]2)c1ccc(S(=O)(=O)C(F)(F)F)cc1 ZINC000193241601 530982315 /nfs/dbraw/zinc/98/23/15/530982315.db2.gz WYYYUUGMLCHTIY-ZACCUICWSA-N 1 0 398.428 1.541 10 0 GDAERO Cn1cc(Br)cc1C(=O)NC[C@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000124400380 530995477 /nfs/dbraw/zinc/99/54/77/530995477.db2.gz XYMWEWLOQGERGJ-INIZCTEOSA-N 1 0 392.297 1.937 10 0 GDAERO Cc1sc(Br)cc1S(=O)(=O)N1CCN(C[C@@H](C)O)[C@@H](C)C1 ZINC000246204928 531064892 /nfs/dbraw/zinc/06/48/92/531064892.db2.gz QPUJQTYSMGSCBS-VHSXEESVSA-N 1 0 397.360 1.895 10 0 GDAERO Cc1cc(NC(=O)C(=O)N2C[C@@H]3CCC[N@H+]3C[C@H]2C)ncc1Br ZINC000248764298 531081901 /nfs/dbraw/zinc/08/19/01/531081901.db2.gz ZTQSMDXTUYUZBG-NEPJUHHUSA-N 1 0 381.274 1.786 10 0 GDAERO O=C(NCCOc1ncc(Cl)cc1Cl)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000150941302 531131742 /nfs/dbraw/zinc/13/17/42/531131742.db2.gz JBKFGKQEOCYLDL-CYBMUJFWSA-N 1 0 391.299 1.913 10 0 GDAERO O=S(=O)(c1ccc(Br)cc1Cl)N1CCO[C@@H]2C[NH2+]C[C@@H]21 ZINC000519689398 531217895 /nfs/dbraw/zinc/21/78/95/531217895.db2.gz JUYVTZYUHMLNSA-WDEREUQCSA-N 1 0 381.679 1.464 10 0 GDAERO CC[NH+]1CCN([C@@H]2CCN(S(=O)(=O)c3ccc(Br)o3)C2)CC1 ZINC000408217748 531226262 /nfs/dbraw/zinc/22/62/62/531226262.db2.gz ZKVWRRPNRNRYTF-GFCCVEGCSA-N 1 0 392.319 1.443 10 0 GDAERO CN(C)c1cc(NC(=O)N2CCN([C@@H]3CC[NH2+]C3)CC2)ncc1Br ZINC000333248118 532227147 /nfs/dbraw/zinc/22/71/47/532227147.db2.gz CCGNLYSBXYKMSG-GFCCVEGCSA-N 1 0 397.321 1.422 10 0 GDAERO COc1ccc(Cl)c(S(=O)(=O)N2CC3(CC[NH2+]CC3)[C@@H]3COC[C@@H]32)c1 ZINC000333683777 532244714 /nfs/dbraw/zinc/24/47/14/532244714.db2.gz PBQRSPFMDSOZQP-HIFRSBDPSA-N 1 0 386.901 1.738 10 0 GDAERO CC(C)COCCC[NH+]1CCOCCOCCOCCOCCOCC1 ZINC000005284567 204123012 /nfs/dbraw/zinc/12/30/12/204123012.db2.gz FNKYKNKSEHMZOR-UHFFFAOYSA-N 1 0 377.522 1.448 10 0 GDAERO CC[N@@H+]1CCC[C@@H]1CNC(=O)Cn1nc(C)n2c(cc3cc(C)ccc32)c1=O ZINC000006749697 204199797 /nfs/dbraw/zinc/19/97/97/204199797.db2.gz FDMOXFSHKILATH-QGZVFWFLSA-N 1 0 381.480 1.867 10 0 GDAERO Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCC([NH+]3CCCC3)CC2)cc1 ZINC000011817318 204353979 /nfs/dbraw/zinc/35/39/79/204353979.db2.gz QPXNWTFGZFRCCJ-OAQYLSRUSA-N 1 0 398.551 1.772 10 0 GDAERO O=C1CN(Cc2ccc(OC[C@@H](O)C[N@@H+]3CCc4ccccc4C3)cc2)CCN1 ZINC000011933054 204362747 /nfs/dbraw/zinc/36/27/47/204362747.db2.gz CQIOJHIYJPOBHC-NRFANRHFSA-N 1 0 395.503 1.416 10 0 GDAERO CC[NH+](CC)C(C)(C)CNC(=O)c1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1 ZINC000012022099 204367555 /nfs/dbraw/zinc/36/75/55/204367555.db2.gz DHDLXAOGYXIHOR-AWEZNQCLSA-N 1 0 395.525 1.849 10 0 GDAERO COc1ccc(C[N@H+](CCN2CCOCC2)C[C@H](O)COC(C)C)cc1OC ZINC000036095567 205004988 /nfs/dbraw/zinc/00/49/88/205004988.db2.gz NGBBZKMSYVABAS-IBGZPJMESA-N 1 0 396.528 1.624 10 0 GDAERO CN(CC(=O)N1CCC2(CC1)c1ccccc1[C@@H]([NH3+])[C@@H]2O)Cc1ccncc1 ZINC000072138868 205309455 /nfs/dbraw/zinc/30/94/55/205309455.db2.gz VNQBNUKUQFYUTB-RTWAWAEBSA-N 1 0 380.492 1.448 10 0 GDAERO C[N@@H+]1CCN(c2cc(C(F)(F)F)ccn2)C[C@@]12CCC(=O)N(CCO)CC2 ZINC000091650206 136176896 /nfs/dbraw/zinc/17/68/96/136176896.db2.gz JCRPVWHYUZEFJQ-KRWDZBQOSA-N 1 0 386.418 1.596 10 0 GDAERO O=C(NC[C@@H]1C[NH2+]C[C@H]1O)c1ccsc1NC(=O)c1ccccc1Cl ZINC000262385114 645129181 /nfs/dbraw/zinc/12/91/81/645129181.db2.gz XJHNCIYVJKLBHY-IINYFYTJSA-N 1 0 379.869 1.964 10 0 GDAERO COC[C@@H](C)[NH+]1CCN(c2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)CC1 ZINC000301425698 645235145 /nfs/dbraw/zinc/23/51/45/645235145.db2.gz HCAFNMTVZVGMHB-LLVKDONJSA-N 1 0 381.420 1.510 10 0 GDAERO C[C@H]1CN(S(=O)(=O)c2ccc(I)cc2)C[C@@H]1C[NH3+] ZINC000601345957 652567998 /nfs/dbraw/zinc/56/79/98/652567998.db2.gz JIICGOJOXMAPEI-UWVGGRQHSA-N 1 0 380.251 1.507 10 0 GDAERO C[C@@H]1CN(S(=O)(=O)c2ccc(I)cc2)C[C@@H]1C[NH3+] ZINC000601345959 652568386 /nfs/dbraw/zinc/56/83/86/652568386.db2.gz JIICGOJOXMAPEI-ZJUUUORDSA-N 1 0 380.251 1.507 10 0 GDAERO Cn1cc(C[NH2+][C@@H]2CCCN(c3cccnn3)C2)c(I)n1 ZINC000894272364 658531243 /nfs/dbraw/zinc/53/12/43/658531243.db2.gz AMSFMTSGVYIXPE-GFCCVEGCSA-N 1 0 398.252 1.573 10 0 GDAERO CC[N@@H+]1CCC[C@H](NC(=O)NCCNC(=O)c2ccc(Br)cc2)C1 ZINC000052560102 530685980 /nfs/dbraw/zinc/68/59/80/530685980.db2.gz XLKADUVSKXSUJF-HNNXBMFYSA-N 1 0 397.317 1.962 10 0 GDAERO 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O=C(COc1cccc(I)c1)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000192879890 530975307 /nfs/dbraw/zinc/97/53/07/530975307.db2.gz IDYCXAXNMKSNKE-ZDUSSCGKSA-N 1 0 386.233 1.977 10 0 GDAERO Cc1ccc(Br)cc1NC(=O)C(=O)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000193593165 530990187 /nfs/dbraw/zinc/99/01/87/530990187.db2.gz VUEUOZGFNINKKA-CQSZACIVSA-N 1 0 398.301 1.659 10 0 GDAERO O=C(Cn1cnc2ccc(Br)cc2c1=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000195332500 531020525 /nfs/dbraw/zinc/02/05/25/531020525.db2.gz XYDHXGMRJWFOQV-ZDUSSCGKSA-N 1 0 391.269 1.466 10 0 GDAERO Cc1cc(NC(=O)C[NH2+][C@H](C)c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000195485635 531025222 /nfs/dbraw/zinc/02/52/22/531025222.db2.gz JFAIPLQAYCQQSU-CHWSQXEVSA-N 1 0 382.511 1.902 10 0 GDAERO Cn1cc(C[N@H+](C)[C@@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)c(=O)n(C)c1=O ZINC000245537850 531058078 /nfs/dbraw/zinc/05/80/78/531058078.db2.gz JGWKIVPTECKMON-HUUCEWRRSA-N 1 0 384.263 1.481 10 0 GDAERO C[C@H]1CCN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)C[C@H]1n1ccnc1 ZINC000248505812 531079180 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390.259 1.715 10 0 GDAERO O=C(NC[C@H]1C[NH2+]C[C@H]1O)c1ccsc1NC(=O)c1ccccc1Cl ZINC000262385118 645129281 /nfs/dbraw/zinc/12/92/81/645129281.db2.gz XJHNCIYVJKLBHY-QMTHXVAHSA-N 1 0 379.869 1.964 10 0 GDAERO CO[C@]1(C[NH2+]C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)CCS(=O)(=O)C1 ZINC000721150921 654838308 /nfs/dbraw/zinc/83/83/08/654838308.db2.gz WMLGDPNMVSELIB-YOEHRIQHSA-N 1 0 376.519 1.427 10 0 GDAERO CO[C@]1(C[NH2+][C@H](C)[C@H]2CCN(C(=O)OC(C)(C)C)C2)CCS(=O)(=O)C1 ZINC000721257987 654838426 /nfs/dbraw/zinc/83/84/26/654838426.db2.gz FSLJGPVYFPLHRW-KEYYUXOJSA-N 1 0 376.519 1.425 10 0 GDAERO C[NH+](C)[C@H]1CCN(C(=O)NCCNC(=O)c2ccc(Br)cc2)C1 ZINC000170833046 530589703 /nfs/dbraw/zinc/58/97/03/530589703.db2.gz FYQOPKVOWOUWCD-AWEZNQCLSA-N 1 0 383.290 1.524 10 0 GDAERO C[NH+](C)[C@H]1CCN(C(=O)[C@H]2CC(=O)N(c3cccc(Br)c3)C2)C1 ZINC000170867448 530590439 /nfs/dbraw/zinc/59/04/39/530590439.db2.gz YNOUFKONYKUEFW-WFASDCNBSA-N 1 0 380.286 1.965 10 0 GDAERO Cc1cc(NC(=O)C(=O)NC[C@H](O)C[NH+]2CCCCC2)ccc1Br 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375.922 1.853 10 0 GDAERO Cc1cc(NC(=O)C(=O)N[C@@H]2C[N@H+](C(C)C)C[C@@H]2C)cnc1Br ZINC000182828107 530805473 /nfs/dbraw/zinc/80/54/73/530805473.db2.gz KTQUWVSMMRSBIV-WCQYABFASA-N 1 0 383.290 1.936 10 0 GDAERO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1ccc(OCC(F)(F)F)nc1 ZINC000182878347 530806334 /nfs/dbraw/zinc/80/63/34/530806334.db2.gz QDRWPNSAMDULSX-VXGBXAGGSA-N 1 0 379.404 1.880 10 0 GDAERO COCC[N@@H+]1CCN(Cc2nnnn2-c2ccccc2Br)C[C@@H]1C ZINC000106106911 530846874 /nfs/dbraw/zinc/84/68/74/530846874.db2.gz AZUPYRFPSXJRGY-ZDUSSCGKSA-N 1 0 395.305 1.577 10 0 GDAERO O=C(CNS(=O)(=O)c1ccc(Cl)s1)N1CCC([NH+]2CCCC2)CC1 ZINC000104405415 530838428 /nfs/dbraw/zinc/83/84/28/530838428.db2.gz QOFLEFVSQZIMFI-UHFFFAOYSA-N 1 0 391.946 1.767 10 0 GDAERO O=C(NC[C@H](O)C[N@@H+]1CCc2ccccc2C1)c1ccc(Br)nc1 ZINC000119872329 530932325 /nfs/dbraw/zinc/93/23/25/530932325.db2.gz RQFNXZHAWWLDNO-INIZCTEOSA-N 1 0 390.281 1.993 10 0 GDAERO C[C@H](O)C[N@@H+]1CCN(C(=O)Nc2cc(Br)c(=O)n(C)c2)C[C@H]1C ZINC000246017342 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C[N@@H+]1CCC[C@@H]2CN(C(=O)CNC(=O)c3ccc(Br)o3)CC[C@H]21 ZINC000247017987 531072042 /nfs/dbraw/zinc/07/20/42/531072042.db2.gz RAIYJGICASGNKW-VXGBXAGGSA-N 1 0 384.274 1.715 10 0 GDAERO O=C(NC[C@H]1C[NH2+]C[C@@H]1O)c1nn(-c2ccc(F)cc2)cc1Br ZINC000262366894 531117760 /nfs/dbraw/zinc/11/77/60/531117760.db2.gz VSIRADINTJMFCH-RNCFNFMXSA-N 1 0 383.221 1.084 10 0 GDAERO C[C@@H]1CN(C)CCN1C(=O)c1n[nH]c2ccc(I)cc21 ZINC000408243630 531228746 /nfs/dbraw/zinc/22/87/46/531228746.db2.gz IXUFGFPOCALIGG-SECBINFHSA-N 1 0 384.221 1.944 10 0 GDAERO O=S(=O)(c1ccc(Br)cc1Cl)N1CCO[C@H]2C[NH2+]C[C@H]21 ZINC000366988034 531798984 /nfs/dbraw/zinc/79/89/84/531798984.db2.gz JUYVTZYUHMLNSA-MNOVXSKESA-N 1 0 381.679 1.464 10 0 GDAERO Cn1cc([C@@H](CNc2ncnc3c2c(Br)nn3C)[NH+](C)C)cn1 ZINC000301257838 532029774 /nfs/dbraw/zinc/02/97/74/532029774.db2.gz BYFDCVPHZUMMCJ-SNVBAGLBSA-N 1 0 379.266 1.574 10 0 GDAERO C[N@@H+]1CC[C@@H]2OCCN(C(=O)c3n[nH]c4ccc(Br)cc43)[C@@H]2C1 ZINC000285942072 532121944 /nfs/dbraw/zinc/12/19/44/532121944.db2.gz VRSFBGMRLULPRL-KGLIPLIRSA-N 1 0 379.258 1.871 10 0 GDAERO [NH3+][C@@H]1CCC[C@@H]2CN(C(=O)Nc3nc4cc(Br)ccn4n3)C[C@@H]21 ZINC000333276712 532227803 /nfs/dbraw/zinc/22/78/03/532227803.db2.gz GXHJJZHTGKIPIM-ADEWGFFLSA-N 1 0 379.262 2.083 10 0 GDAERO Cc1cccc(C(=O)N2CC[C@H]3OCC[NH2+][C@@H]3C2)c1I ZINC000404248787 532306047 /nfs/dbraw/zinc/30/60/47/532306047.db2.gz HSRYDYDICHDDNK-CHWSQXEVSA-N 1 0 386.233 1.803 10 0 GDAERO Cc1ccccc1N1CCCN(C(=O)c2cn(C[C@@H]3CCC[NH2+]C3)nn2)CC1 ZINC000065421411 205235441 /nfs/dbraw/zinc/23/54/41/205235441.db2.gz MEYTWCZAADTKNV-GOSISDBHSA-N 1 0 382.512 1.939 10 0 GDAERO COc1ccc(CN2CCCCO2)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000020539210 570266312 /nfs/dbraw/zinc/26/63/12/570266312.db2.gz MUPGKKLVHWZUOV-SFHVURJKSA-N 1 0 379.501 1.210 10 0 GDAERO C[NH+]1CCN(CCCNC(=O)c2cn3ccnc(-c4ccc(F)cc4)c3n2)CC1 ZINC000065274521 570776995 /nfs/dbraw/zinc/77/69/95/570776995.db2.gz JYJUFQFFZYMFKC-UHFFFAOYSA-N 1 0 396.470 1.903 10 0 GDAERO [NH3+][C@@H]1CCN(S(=O)(=O)c2cc(Br)sc2Br)C1 ZINC000050242093 644399614 /nfs/dbraw/zinc/39/96/14/644399614.db2.gz XADOVBIYFIBXEZ-RXMQYKEDSA-N 1 0 390.122 1.995 10 0 GDAERO CC[C@H]1CN(Cn2nnn(Cc3cccs3)c2=S)CC[N@@H+]1CCOC ZINC000117324660 644650372 /nfs/dbraw/zinc/65/03/72/644650372.db2.gz PKOGHQLHHBGCTF-AWEZNQCLSA-N 1 0 382.559 1.919 10 0 GDAERO CN(C)S(=O)(=O)c1ccc2oc(=S)n(CN3CC[C@H]([NH+](C)C)C3)c2c1 ZINC000170843540 644871755 /nfs/dbraw/zinc/87/17/55/644871755.db2.gz BSINHZXWFJLQLT-LBPRGKRZSA-N 1 0 384.527 1.807 10 0 GDAERO C[NH+](C)C[C@@H]1CN(Cn2nc(Br)nc2Br)CCO1 ZINC000175237008 644904051 /nfs/dbraw/zinc/90/40/51/644904051.db2.gz XAWJJCIJULBTLX-MRVPVSSYSA-N 1 0 383.088 1.023 10 0 GDAERO COC[C@H](C)[NH+]1CCN(c2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)CC1 ZINC000301425699 645235306 /nfs/dbraw/zinc/23/53/06/645235306.db2.gz HCAFNMTVZVGMHB-NSHDSACASA-N 1 0 381.420 1.510 10 0 GDAERO CC[N@@H+]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(C[S@](C)=O)c2)C1 ZINC000172172894 530609440 /nfs/dbraw/zinc/60/94/40/530609440.db2.gz NVABLZRPMDROMX-PWECECGKSA-N 1 0 385.917 1.758 10 0 GDAERO COc1ccc(Br)c(S(=O)(=O)N2CCO[C@@H](C[NH+](C)C)C2)c1 ZINC000175291550 530662740 /nfs/dbraw/zinc/66/27/40/530662740.db2.gz MTJHRZOETZIPIZ-LBPRGKRZSA-N 1 0 393.303 1.409 10 0 GDAERO CC[N@@H+]1CCC[C@H]1CN(C)C(=O)CNS(=O)(=O)c1ccc(Cl)s1 ZINC000176991914 530695534 /nfs/dbraw/zinc/69/55/34/530695534.db2.gz DADVFYOTAHBVGE-NSHDSACASA-N 1 0 379.935 1.623 10 0 GDAERO O=C(Nc1c(F)cc(Br)cc1F)C(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000177687984 530709019 /nfs/dbraw/zinc/70/90/19/530709019.db2.gz ZDCYQDCCIZJZHT-JTQLQIEISA-N 1 0 388.212 1.972 10 0 GDAERO CC[N@@H+]1CCC[C@H](NC(=O)NCCNS(=O)(=O)c2cc(C)sc2C)C1 ZINC000178962298 530732417 /nfs/dbraw/zinc/73/24/17/530732417.db2.gz DDLYOZYAJAOQHV-AWEZNQCLSA-N 1 0 388.559 1.427 10 0 GDAERO C[C@H]([NH2+]CC(=O)NCCCN(C)S(C)(=O)=O)c1ccc(F)c(Cl)c1 ZINC000180743099 530770677 /nfs/dbraw/zinc/77/06/77/530770677.db2.gz WFQAMUOJCSCEEN-NSHDSACASA-N 1 0 379.885 1.527 10 0 GDAERO COCCN(C(=O)C[NH2+][C@@H](C)c1ccc(Cl)s1)[C@H]1CCS(=O)(=O)C1 ZINC000182992568 530808602 /nfs/dbraw/zinc/80/86/02/530808602.db2.gz NROFIBWKOLJUQI-RYUDHWBXSA-N 1 0 394.946 1.714 10 0 GDAERO COCCN(C(=O)C[NH2+][C@H](C)c1ccc(Cl)s1)[C@H]1CCS(=O)(=O)C1 ZINC000182992589 530808812 /nfs/dbraw/zinc/80/88/12/530808812.db2.gz NROFIBWKOLJUQI-NEPJUHHUSA-N 1 0 394.946 1.714 10 0 GDAERO NC(=O)[C@H](Cc1ccc(Cl)cc1)N1CC[C@H](S(=O)(=O)N2CCCC2)C1 ZINC000183634857 530818094 /nfs/dbraw/zinc/81/80/94/530818094.db2.gz HXMVJHWNUDCAOR-HOTGVXAUSA-N 1 0 385.917 1.236 10 0 GDAERO O=C(CSCc1cc(=O)n2ccsc2n1)N(C[C@@H]1CCC[NH2+]1)C1CC1 ZINC000186487730 530857009 /nfs/dbraw/zinc/85/70/09/530857009.db2.gz YDWDBIBDYFDSMH-LBPRGKRZSA-N 1 0 378.523 1.732 10 0 GDAERO C[C@@H]([NH2+][C@@H]1CCc2ncnn2C1)C(=O)N(C)Cc1ccc(Br)cc1 ZINC000112550487 530882772 /nfs/dbraw/zinc/88/27/72/530882772.db2.gz KZUZTNVJWNPFQX-IUODEOHRSA-N 1 0 392.301 1.992 10 0 GDAERO CC(C)(C)OC[C@@H](O)C[NH+]1CCC(N(CC(F)(F)F)S(C)(=O)=O)CC1 ZINC000112731967 530884777 /nfs/dbraw/zinc/88/47/77/530884777.db2.gz UMAOJTYUENVTJL-ZDUSSCGKSA-N 1 0 390.468 1.451 10 0 GDAERO C[NH+](C)C[C@@H]1CN(C(=O)NCCOc2ccc(Br)cc2)CCO1 ZINC000117040278 530910870 /nfs/dbraw/zinc/91/08/70/530910870.db2.gz PDQROFHIDNZNQA-OAHLLOKOSA-N 1 0 386.290 1.800 10 0 GDAERO C[NH+](C)C[C@H]1CN(C(=O)c2cc(=O)[nH]c3ccc(Br)cc32)CCO1 ZINC000119052330 530921994 /nfs/dbraw/zinc/92/19/94/530921994.db2.gz HQSMSVCFPBFOBI-LBPRGKRZSA-N 1 0 394.269 1.693 10 0 GDAERO Cc1cc(NC(=O)C[NH2+][C@H](C)c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1 ZINC000195485638 531025172 /nfs/dbraw/zinc/02/51/72/531025172.db2.gz JFAIPLQAYCQQSU-OLZOCXBDSA-N 1 0 382.511 1.902 10 0 GDAERO Cc1ccc(S(=O)(=O)NCCNC(=O)N2C[C@H]3CCC[N@H+]3C[C@@H]2C)s1 ZINC000131286615 531068853 /nfs/dbraw/zinc/06/88/53/531068853.db2.gz MRTTZNJXKYGSIU-GXTWGEPZSA-N 1 0 386.543 1.213 10 0 GDAERO CN(CCNC(=O)N1CC[N@@H+]2CCCC[C@@H]2C1)S(=O)(=O)c1cccs1 ZINC000130739821 531063953 /nfs/dbraw/zinc/06/39/53/531063953.db2.gz JSCGVOWRLSZXND-CQSZACIVSA-N 1 0 386.543 1.248 10 0 GDAERO CCS(=O)(=O)c1cccc(S(=O)(=O)N2CCC[C@@H]3CN(C)CC[C@H]32)c1 ZINC000247521121 531075607 /nfs/dbraw/zinc/07/56/07/531075607.db2.gz OBEDAOQGUMWKMO-RHSMWYFYSA-N 1 0 386.539 1.585 10 0 GDAERO CC1(C)CN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2cccs2)CC[C@H]1[NH3+] ZINC000261987839 531104084 /nfs/dbraw/zinc/10/40/84/531104084.db2.gz MOTSXDBVLHLNMW-ZIAGYGMSSA-N 1 0 385.555 1.877 10 0 GDAERO O[C@@H](COc1ccc(Br)cc1)CN1CCO[C@@H](Cn2cccn2)C1 ZINC000247606253 531076238 /nfs/dbraw/zinc/07/62/38/531076238.db2.gz LSXCZJNKEOFWNL-NVXWUHKLSA-N 1 0 396.285 1.786 10 0 GDAERO CC1(C)CN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccs2)CC[C@H]1[NH3+] ZINC000261987835 531104215 /nfs/dbraw/zinc/10/42/15/531104215.db2.gz MOTSXDBVLHLNMW-UONOGXRCSA-N 1 0 385.555 1.877 10 0 GDAERO COC(=O)c1cc(S(=O)(=O)N2C[C@@H]3CC[C@@H]([NH3+])[C@H]3C2)c(Br)o1 ZINC000248649531 531080431 /nfs/dbraw/zinc/08/04/31/531080431.db2.gz ULMRRJLKIUEAIP-XHNCKOQMSA-N 1 0 393.259 1.187 10 0 GDAERO O=C(CCOc1ccc(Cl)cc1Br)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262156508 531109807 /nfs/dbraw/zinc/10/98/07/531109807.db2.gz ICMKKCPTFIKQTA-BXKDBHETSA-N 1 0 377.666 1.568 10 0 GDAERO COc1ccc(Br)cc1C(=O)CCC(=O)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262229167 531112969 /nfs/dbraw/zinc/11/29/69/531112969.db2.gz KDKTUXGHOOHBHD-QMTHXVAHSA-N 1 0 385.258 1.117 10 0 GDAERO O=C(NC[C@H]1C[NH2+]C[C@H]1O)c1ccc(I)cc1Cl ZINC000262248678 531113909 /nfs/dbraw/zinc/11/39/09/531113909.db2.gz LKCNWKVQPQUQFT-RDDDGLTNSA-N 1 0 380.613 1.255 10 0 GDAERO O=C(NC[C@@H]1C[NH2+]C[C@@H]1O)c1ccc(Cl)c(I)c1 ZINC000262287840 531115749 /nfs/dbraw/zinc/11/57/49/531115749.db2.gz OMBUCKYWTITZCQ-KWQFWETISA-N 1 0 380.613 1.255 10 0 GDAERO O=C(NC[C@H]1C[NH2+]C[C@@H]1O)c1cc(COc2c(Cl)cccc2Cl)on1 ZINC000262321333 531116916 /nfs/dbraw/zinc/11/69/16/531116916.db2.gz RJRSXIVBJGQILX-OTYXRUKQSA-N 1 0 386.235 1.871 10 0 GDAERO CCc1c(C(=O)NC[C@@H]2C[NH2+]C[C@H]2O)cnn1-c1ccc(Br)cc1 ZINC000262405313 531119672 /nfs/dbraw/zinc/11/96/72/531119672.db2.gz YVMJIYCCCYFCDQ-MEDUHNTESA-N 1 0 393.285 1.507 10 0 GDAERO C[NH+](C)C[C@@H]1CN(C(=O)c2ccc(F)c(I)c2)CCO1 ZINC000155203052 531197187 /nfs/dbraw/zinc/19/71/87/531197187.db2.gz ZHTXTERLUUIJIK-LLVKDONJSA-N 1 0 392.212 1.833 10 0 GDAERO NS(=O)(=O)C[C@H]1CCCN1C(=O)c1ccc(C[NH+]2CCSCC2)cc1 ZINC000329288841 532101729 /nfs/dbraw/zinc/10/17/29/532101729.db2.gz HWAUPWDUSRAJET-MRXNPFEDSA-N 1 0 383.539 1.129 10 0 GDAERO C[N@@H+]1CC[C@H]2OCCN(C(=O)c3n[nH]c4ccc(Br)cc43)[C@@H]2C1 ZINC000285942079 532121435 /nfs/dbraw/zinc/12/14/35/532121435.db2.gz VRSFBGMRLULPRL-ZIAGYGMSSA-N 1 0 379.258 1.871 10 0 GDAERO O=C(Nc1nc2cc(Br)ccn2n1)N[C@@H]1CC[C@@H]2C[NH2+]C[C@@H]2C1 ZINC000333254754 532227228 /nfs/dbraw/zinc/22/72/28/532227228.db2.gz DAQWPGBBZSBOFK-JFGNBEQYSA-N 1 0 379.262 2.001 10 0 GDAERO O=C(Nc1nc2cc(Br)ccn2n1)N1CCC([C@@H]2CCC[NH2+]2)CC1 ZINC000333287800 532228028 /nfs/dbraw/zinc/22/80/28/532228028.db2.gz ITOCXAOWOPZSNR-ZDUSSCGKSA-N 1 0 393.289 2.488 10 0 GDAERO O=C(Nc1nc2cc(Br)ccn2n1)N1CCC[C@H]([C@H]2CC[NH2+]C2)C1 ZINC000333281094 532228208 /nfs/dbraw/zinc/22/82/08/532228208.db2.gz HPUZTSHRPBMLFQ-RYUDHWBXSA-N 1 0 393.289 2.345 10 0 GDAERO O=S(=O)(C[C@@H]1CCCCC1(F)F)N1CC2(CC[NH2+]CC2)[C@@H]2COC[C@@H]21 ZINC000333636676 532242878 /nfs/dbraw/zinc/24/28/78/532242878.db2.gz HLHMHSPSNVXVQP-ZNMIVQPWSA-N 1 0 378.485 1.842 10 0 GDAERO O=C(NC[C@@H]1CC[NH2+]C1)N1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000333711637 532245900 /nfs/dbraw/zinc/24/59/00/532245900.db2.gz SJLVCWHMADHNRS-CYBMUJFWSA-N 1 0 395.301 1.526 10 0 GDAERO O=c1c(Br)c(N2CCC[C@]3(CC[NH2+]C3)C2)cnn1-c1ccccn1 ZINC000333509333 532238997 /nfs/dbraw/zinc/23/89/97/532238997.db2.gz IUMNZVOSYNHCAB-QGZVFWFLSA-N 1 0 390.285 1.970 10 0 GDAERO COCCN1C(=O)C[C@@H](C[NH2+]Cc2sc(C)nc2C)[C@@H]1c1cnn(C)c1 ZINC000328631087 206235420 /nfs/dbraw/zinc/23/54/20/206235420.db2.gz QOJAQBDNVYKABC-KBXCAEBGSA-N 1 0 377.514 1.819 10 0 GDAERO Cc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)[nH+]1 ZINC000017012900 207081252 /nfs/dbraw/zinc/08/12/52/207081252.db2.gz IZYWTRJDAFHYQY-UHFFFAOYSA-N 1 0 387.509 1.896 10 0 GDAERO COc1ccc(C[NH+]2CCC3(CN(C(C)=O)C[C@@]34CCN(C)C4=O)CC2)cc1 ZINC000096036398 208254312 /nfs/dbraw/zinc/25/43/12/208254312.db2.gz WDWJNFFGXYSCAG-JOCHJYFZSA-N 1 0 385.508 1.988 10 0 GDAERO CS[C@@H]1CN(S(=O)(=O)CC[C@H]2CCCCN2C(C)=O)C[C@H]1[NH+](C)C ZINC000330202823 645347876 /nfs/dbraw/zinc/34/78/76/645347876.db2.gz ZVBVOVBGOBPOQM-BZUAXINKSA-N 1 0 377.576 1.085 10 0 GDAERO CO[C@H]1CN(S(=O)(=O)c2cc(C)c(Br)s2)[C@](C)(C[NH3+])C1 ZINC000630363353 653205915 /nfs/dbraw/zinc/20/59/15/653205915.db2.gz YUOAYUGBOFGALO-SKDRFNHKSA-N 1 0 383.333 1.946 10 0 GDAERO CC[NH+](CC)[C@@H](C)CNC(=O)NCCN(C)S(=O)(=O)c1cccs1 ZINC000159099872 530539853 /nfs/dbraw/zinc/53/98/53/530539853.db2.gz IZABPHFYLGTVAU-ZDUSSCGKSA-N 1 0 376.548 1.398 10 0 GDAERO CN1CCO[C@@H](CNC(=O)CNC(=O)c2sc3ccccc3c2Cl)C1 ZINC000171288795 530597029 /nfs/dbraw/zinc/59/70/29/530597029.db2.gz MYCXIZDYMZSGLN-NSHDSACASA-N 1 0 381.885 1.731 10 0 GDAERO O=C(NCCNC(=O)N1CC[N@@H+]2CCC[C@H]2C1)c1ccc(Br)cc1 ZINC000171903734 530604759 /nfs/dbraw/zinc/60/47/59/530604759.db2.gz KZLDXJOFZXUWEI-HNNXBMFYSA-N 1 0 395.301 1.669 10 0 GDAERO CC[C@@H](O)C[NH+]1CCN(Cc2nnnn2-c2ccccc2Br)CC1 ZINC000174091328 530642801 /nfs/dbraw/zinc/64/28/01/530642801.db2.gz AZSJWDRQBWTRKB-CYBMUJFWSA-N 1 0 395.305 1.313 10 0 GDAERO CC[C@@H](O)C[NH+]1CCN(C[C@@H](O)COc2cccc(Br)c2)CC1 ZINC000174092690 530643102 /nfs/dbraw/zinc/64/31/02/530643102.db2.gz FNSFPJHSMIODFO-HZPDHXFCSA-N 1 0 387.318 1.577 10 0 GDAERO O=C(NCCc1nc(C(F)(F)F)cs1)N1CC[C@H](N2CCOCC2)C1 ZINC000174265724 530645811 /nfs/dbraw/zinc/64/58/11/530645811.db2.gz IHSOPSOUQFTUGA-NSHDSACASA-N 1 0 378.420 1.821 10 0 GDAERO CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)c1cc(S(=O)(=O)NC)ccc1Cl ZINC000174986839 530656975 /nfs/dbraw/zinc/65/69/75/530656975.db2.gz KICHULWCCZCGSQ-CHWSQXEVSA-N 1 0 385.917 1.947 10 0 GDAERO CC[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)c1nc2ncc(Br)cn2n1 ZINC000175013036 530657916 /nfs/dbraw/zinc/65/79/16/530657916.db2.gz NROXMFFLVSQSBS-NWDGAFQWSA-N 1 0 379.262 1.586 10 0 GDAERO C[NH+](C)C[C@@H]1CN(C(=O)c2cc(=O)[nH]c3c(Br)cccc23)CCO1 ZINC000176608213 530687158 /nfs/dbraw/zinc/68/71/58/530687158.db2.gz GUVANKZMAZAAQK-LLVKDONJSA-N 1 0 394.269 1.693 10 0 GDAERO COc1ccc(Br)c(NC(=O)C(=O)N2CC[N@@H+]3CCC[C@@H]3C2)c1 ZINC000177689159 530709119 /nfs/dbraw/zinc/70/91/19/530709119.db2.gz ZTZZVVSRKXPWLX-LLVKDONJSA-N 1 0 382.258 1.703 10 0 GDAERO C[NH+](C)[C@H]1CCN(C(=O)C(=O)N2CCc3cc(Br)cc(F)c32)C1 ZINC000177718247 530709135 /nfs/dbraw/zinc/70/91/35/530709135.db2.gz KDFIHOLZYKUQNF-LBPRGKRZSA-N 1 0 384.249 1.640 10 0 GDAERO C[C@@H](O)C[N@@H+]1CCN(C(=O)Nc2cc(Br)c(=O)n(C)c2)C[C@H]1C ZINC000182034991 530793141 /nfs/dbraw/zinc/79/31/41/530793141.db2.gz JHXJAFJHZATVBM-GHMZBOCLSA-N 1 0 387.278 1.067 10 0 GDAERO C[C@@H](O)C[N@@H+]1CCN(C(=O)Nc2cc(Br)cn(C)c2=O)C[C@H]1C ZINC000182016925 530793522 /nfs/dbraw/zinc/79/35/22/530793522.db2.gz RDMMKRWRIYGKPY-GHMZBOCLSA-N 1 0 387.278 1.067 10 0 GDAERO C[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC[NH2+]1 ZINC000188375164 530893513 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/nfs/dbraw/zinc/23/31/09/206233109.db2.gz DXMTTWOVDNRFAL-HRAATJIYSA-N 1 0 382.512 1.902 10 0 GDAERO Cc1c([C@H]2[C@H](C[NH2+]C3CCN(c4nccs4)CC3)CC(=O)N2C)cnn1C ZINC000328629551 206234815 /nfs/dbraw/zinc/23/48/15/206234815.db2.gz OYUUDDNZTQEXDT-KBXCAEBGSA-N 1 0 388.541 1.963 10 0 GDAERO Cc1c([C@H]2[C@H](C[NH2+]Cc3cnc4nc(C)cc(C)n34)CC(=O)N2C)cnn1C ZINC000547690463 570904005 /nfs/dbraw/zinc/90/40/05/570904005.db2.gz JPPKLCRXMRIBJM-HNAYVOBHSA-N 1 0 381.484 1.697 10 0 GDAERO [NH3+]C[C@H]1CCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1 ZINC000193289964 645047982 /nfs/dbraw/zinc/04/79/82/645047982.db2.gz GJIQWMQFZKMCAH-BXKDBHETSA-N 1 0 386.417 1.386 10 0 GDAERO Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N(C)C[C@H]2CC[N@H+](C)C2)s1 ZINC000329109682 645296876 /nfs/dbraw/zinc/29/68/76/645296876.db2.gz QBDYDIBMZDXYFM-LSDHHAIUSA-N 1 0 385.555 1.620 10 0 GDAERO O=C(NC[C@H](O)C[N@@H+]1CCc2ccccc2C1)c1ccc(C(=O)NC2CC2)cc1 ZINC000129093040 1119787828 /nfs/dbraw/zinc/78/78/28/1119787828.db2.gz ODMMRGAIMJAJPR-NRFANRHFSA-N 1 0 393.487 1.728 10 0 GDAERO Cc1c(Br)cccc1NC(=O)C(=O)NC[C@H](O)C[NH+]1CCCCC1 ZINC000171224638 530596628 /nfs/dbraw/zinc/59/66/28/530596628.db2.gz AYFMOFSMDIJWOU-ZDUSSCGKSA-N 1 0 398.301 1.659 10 0 GDAERO O=C(NC[C@@H](O)C[NH+]1CCCCC1)C(=O)Nc1ccc(Br)cc1 ZINC000041642839 530623389 /nfs/dbraw/zinc/62/33/89/530623389.db2.gz CZAWYDGJEZWEFV-CQSZACIVSA-N 1 0 384.274 1.351 10 0 GDAERO O=C(NC[C@@H](O)C[NH+]1CCCCC1)C(=O)Nc1ccccc1Br ZINC000041642837 530623536 /nfs/dbraw/zinc/62/35/36/530623536.db2.gz BKHMIHOCSIDARG-GFCCVEGCSA-N 1 0 384.274 1.351 10 0 GDAERO C[NH+](C)C[C@@H]1CN(C(=O)COc2ccc(C=O)cc2Br)CCO1 ZINC000173522260 530632066 /nfs/dbraw/zinc/63/20/66/530632066.db2.gz IFYHEVFTKUGWOJ-CYBMUJFWSA-N 1 0 385.258 1.429 10 0 GDAERO Cn1nc2c(cc1=O)C[N@@H+](C[C@H](O)COc1cccc(Br)c1)CC2 ZINC000172791131 530617600 /nfs/dbraw/zinc/61/76/00/530617600.db2.gz SLSCZZMVZHQDFX-AWEZNQCLSA-N 1 0 394.269 1.341 10 0 GDAERO C[NH+](C)[C@H]1CCN(C(=O)c2cccn3c(I)cnc23)C1 ZINC000177194437 530698255 /nfs/dbraw/zinc/69/82/55/530698255.db2.gz LMWBXZXATKHYGO-JTQLQIEISA-N 1 0 384.221 1.715 10 0 GDAERO O=C(c1cccn2c(I)cnc12)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000177200437 530698558 /nfs/dbraw/zinc/69/85/58/530698558.db2.gz AZQZAYAFJIAWPY-LLVKDONJSA-N 1 0 396.232 1.859 10 0 GDAERO COc1ccc(Br)c(NC(=O)C(=O)N2CC[N@@H+]3CCC[C@H]3C2)c1 ZINC000177689172 530708953 /nfs/dbraw/zinc/70/89/53/530708953.db2.gz ZTZZVVSRKXPWLX-NSHDSACASA-N 1 0 382.258 1.703 10 0 GDAERO Cc1cccc(NC(=O)C(=O)NC[C@@H](O)C[NH+]2CCCCC2)c1Br ZINC000185499175 530843227 /nfs/dbraw/zinc/84/32/27/530843227.db2.gz DGWCISDZDAPKRD-CYBMUJFWSA-N 1 0 398.301 1.659 10 0 GDAERO CC[N@@H+]1CCC[C@H](NC(=O)C(=O)Nc2ccc(Cl)c(C[S@](C)=O)c2)C1 ZINC000115870998 530901904 /nfs/dbraw/zinc/90/19/04/530901904.db2.gz NVABLZRPMDROMX-HWRSSNJWSA-N 1 0 385.917 1.758 10 0 GDAERO C[NH+](C)C[C@@H]1CN(C(=O)c2csc(I)c2)CCO1 ZINC000116783283 530906870 /nfs/dbraw/zinc/90/68/70/530906870.db2.gz JALGYOLCIOOLJR-SNVBAGLBSA-N 1 0 380.251 1.755 10 0 GDAERO CC(C)S(=O)(=O)CC[N@@H+]1CCC[C@H](N(C)CC(=O)OC(C)(C)C)CC1 ZINC000190505177 530931707 /nfs/dbraw/zinc/93/17/07/530931707.db2.gz FVESMDANACKIMM-INIZCTEOSA-N 1 0 376.563 1.938 10 0 GDAERO CC[C@@H](O)C[NH+]1CCN([C@@H]2CCN(c3cccc(Br)c3)C2=O)CC1 ZINC000192073761 530960773 /nfs/dbraw/zinc/96/07/73/530960773.db2.gz OSHZDYYMJHVDGR-IAGOWNOFSA-N 1 0 396.329 1.943 10 0 GDAERO C[NH+](C)C[C@H]1CN(S(=O)(=O)Cc2ccc(Br)cc2)CCO1 ZINC000120681517 530944215 /nfs/dbraw/zinc/94/42/15/530944215.db2.gz JXLPGILFEQQJTM-AWEZNQCLSA-N 1 0 377.304 1.541 10 0 GDAERO O=C(N[C@H]1CCC[NH2+]C1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000124098724 530991896 /nfs/dbraw/zinc/99/18/96/530991896.db2.gz CPCDPPOZGWUYGQ-ZFWWWQNUSA-N 1 0 385.917 1.609 10 0 GDAERO Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CC[N@@H+]3CCC[C@@H]3C2)s1 ZINC000195328026 531020516 /nfs/dbraw/zinc/02/05/16/531020516.db2.gz YFCQYFOGOZEAQS-HUUCEWRRSA-N 1 0 383.539 1.516 10 0 GDAERO Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[C@@H]([NH+](C)C)C3)C2)s1 ZINC000246012741 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GDAERO O=C(CSCc1ccc(Br)cc1F)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262411972 531119753 /nfs/dbraw/zinc/11/97/53/531119753.db2.gz ZGRMIQPAXIVUOB-ZWNOBZJWSA-N 1 0 377.279 1.518 10 0 GDAERO CC[NH+]1CCN([C@H]2CCN(S(=O)(=O)c3ccc(Br)o3)C2)CC1 ZINC000408217749 531226536 /nfs/dbraw/zinc/22/65/36/531226536.db2.gz ZKVWRRPNRNRYTF-LBPRGKRZSA-N 1 0 392.319 1.443 10 0 GDAERO Brc1cnc(CN2CCO[C@@H]3C[NH2+]C[C@@H]32)c(Br)c1 ZINC000415140208 531465532 /nfs/dbraw/zinc/46/55/32/531465532.db2.gz JYEHNGJFYCYJGO-NWDGAFQWSA-N 1 0 377.080 1.779 10 0 GDAERO O=C(Nc1nc2cc(Br)ccn2n1)N1CCC[C@@H]([C@@H]2CC[NH2+]C2)C1 ZINC000333281095 532227834 /nfs/dbraw/zinc/22/78/34/532227834.db2.gz HPUZTSHRPBMLFQ-VXGBXAGGSA-N 1 0 393.289 2.345 10 0 GDAERO O=C(Nc1nnc2ccc(Br)cn21)N1CCC([C@H]2CCC[NH2+]2)CC1 ZINC000333323744 532230116 /nfs/dbraw/zinc/23/01/16/532230116.db2.gz NHPJMJCLGDNPGA-CYBMUJFWSA-N 1 0 393.289 2.488 10 0 GDAERO Nc1nc(N)c2cc(S(=O)(=O)N3CCC([NH+]4CCCCC4)CC3)ccc2n1 ZINC000029465466 206303741 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CC[C@@H]1CN(C(=O)c2cc(Br)c(C)[nH]c2=O)CC[N@@H+]1C[C@H](C)O ZINC000249542192 531087822 /nfs/dbraw/zinc/08/78/22/531087822.db2.gz FGOMQCZGZSAECT-CMPLNLGQSA-N 1 0 386.290 1.775 10 0 GDAERO O=C(NC[C@H]1C[NH2+]C[C@H]1O)c1ccc(Oc2cccc(Cl)c2Cl)nn1 ZINC000262261352 531114566 /nfs/dbraw/zinc/11/45/66/531114566.db2.gz MGDOCXIHYCRNBA-BXKDBHETSA-N 1 0 383.235 1.886 10 0 GDAERO C[NH+](C)C[C@H]1CN(C(=O)c2cc(Cn3cc(Br)cn3)on2)CCO1 ZINC000152082779 531146055 /nfs/dbraw/zinc/14/60/55/531146055.db2.gz IETOBNCDQLEKDP-ZDUSSCGKSA-N 1 0 398.261 1.085 10 0 GDAERO CC1(C)[C@H]([NH2+]Cc2ccc(S(=O)(=O)N3CCOCC3)s2)[C@@H]2CCO[C@H]21 ZINC000329289490 532101256 /nfs/dbraw/zinc/10/12/56/532101256.db2.gz QJTQPPPXHOWHIV-NUEKZKHPSA-N 1 0 386.539 1.672 10 0 GDAERO O=S(=O)(c1c(Cl)cccc1Br)N1CCO[C@H]2C[NH2+]C[C@H]21 ZINC000376062570 532194073 /nfs/dbraw/zinc/19/40/73/532194073.db2.gz SXTANSHYIHIIRW-MNOVXSKESA-N 1 0 381.679 1.464 10 0 GDAERO O=C(Nc1nnc2ccc(Br)cn21)N1CCC[C@H]([C@H]2CC[NH2+]C2)C1 ZINC000333375408 532231172 /nfs/dbraw/zinc/23/11/72/532231172.db2.gz VPKOOEJXBPGBGO-RYUDHWBXSA-N 1 0 393.289 2.345 10 0 GDAERO Cc1cccc(C(=O)N2CC[C@@H]3OCC[NH2+][C@H]3C2)c1I ZINC000404248790 532306029 /nfs/dbraw/zinc/30/60/29/532306029.db2.gz HSRYDYDICHDDNK-STQMWFEESA-N 1 0 386.233 1.803 10 0 GDAERO COCCN1C(=O)C[C@@H](C[NH2+][C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)[C@@H]1c1cnn(C)c1C ZINC000328629349 206234827 /nfs/dbraw/zinc/23/48/27/206234827.db2.gz OSCSIIMBFYMNKJ-OFDAHSHWSA-N 1 0 390.528 1.668 10 0 GDAERO CC[C@@H](O)C1C(N2CCN(C)CC2)=Nc2ccccc2N=C1N1CCN(C)CC1 ZINC000100223942 208374939 /nfs/dbraw/zinc/37/49/39/208374939.db2.gz ZLNGQSKTNZESHB-LJQANCHMSA-N 1 0 398.555 1.642 10 0 GDAERO Cc1cc(CNC(=O)[C@@H]2CCC[C@@H]([NH2+]C3CCOCC3)CN(C)C(=O)C2)no1 ZINC000225406552 208950504 /nfs/dbraw/zinc/95/05/04/208950504.db2.gz KYNFRYJDUOKGJY-NVXWUHKLSA-N 1 0 392.500 1.385 10 0 biogenic GDAERO Cn1c(C(=O)NC[C@@H]2C[NH2+]C[C@@H]2O)ccc1-c1ccccc1Br ZINC000262331903 645127425 /nfs/dbraw/zinc/12/74/25/645127425.db2.gz 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0 376.169 1.243 10 0 GDAERO C[NH+](C)[C@H]1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3Br)C2)C1 ZINC000170867457 530590210 /nfs/dbraw/zinc/59/02/10/530590210.db2.gz RAHLDSCEWFWROV-STQMWFEESA-N 1 0 380.286 1.965 10 0 GDAERO Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CC[C@H]([NH+](C)C)C3)C2)s1 ZINC000170856300 530590537 /nfs/dbraw/zinc/59/05/37/530590537.db2.gz KWMYTNNKKRQVET-GJZGRUSLSA-N 1 0 385.555 1.620 10 0 GDAERO CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)NCc1ccc(S(=O)(=O)NC)s1 ZINC000173618203 530633710 /nfs/dbraw/zinc/63/37/10/530633710.db2.gz JGJQOJOCQRACRJ-CHWSQXEVSA-N 1 0 386.543 1.424 10 0 GDAERO C[C@@H]([NH2+][C@H](C)c1ccc(S(N)(=O)=O)cc1)C(=O)NCCc1cccs1 ZINC000172866362 530618424 /nfs/dbraw/zinc/61/84/24/530618424.db2.gz NTWOJLAERFCLNR-CHWSQXEVSA-N 1 0 381.523 1.794 10 0 GDAERO COCc1c(Br)cccc1NC(=O)C(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000177695464 530709569 /nfs/dbraw/zinc/70/95/69/530709569.db2.gz QWNGVWRPYHKXNB-LBPRGKRZSA-N 1 0 396.285 1.841 10 0 GDAERO O=C(Nc1cc(F)c(Br)cc1F)C(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000178738905 530726631 /nfs/dbraw/zinc/72/66/31/530726631.db2.gz MXMDWJYLKULBSL-SECBINFHSA-N 1 0 388.212 1.972 10 0 GDAERO C[C@H]([NH2+]CC(=O)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1)[C@H]1CCCO1 ZINC000183119116 530809851 /nfs/dbraw/zinc/80/98/51/530809851.db2.gz QBLNIGJXDUXNEY-SQWLQELKSA-N 1 0 386.539 1.421 10 0 GDAERO O=C(NCc1ccc(Br)cc1N1CCOCC1)[C@H]1C[C@H](F)C[NH2+]1 ZINC000188961610 530904870 /nfs/dbraw/zinc/90/48/70/530904870.db2.gz YVBLIOBRWAQKSF-UONOGXRCSA-N 1 0 386.265 1.602 10 0 GDAERO CC(C)(C)OC[C@H](O)C[NH+]1CCC(N(CC(F)(F)F)S(C)(=O)=O)CC1 ZINC000112731966 530884828 /nfs/dbraw/zinc/88/48/28/530884828.db2.gz UMAOJTYUENVTJL-CYBMUJFWSA-N 1 0 390.468 1.451 10 0 GDAERO C[NH+](C)C[C@H]1CN(C(=O)NCCNc2ncc(Cl)cc2Cl)CCO1 ZINC000117033232 530911096 /nfs/dbraw/zinc/91/10/96/530911096.db2.gz FDTUNWOORYGVEY-LBPRGKRZSA-N 1 0 376.288 1.772 10 0 GDAERO Cc1cc(NC(=O)C(=O)N2CCO[C@H](C[NH+](C)C)C2)cc(C)c1Br ZINC000190598231 530933765 /nfs/dbraw/zinc/93/37/65/530933765.db2.gz ZXDCHJQFMUPYKQ-CQSZACIVSA-N 1 0 398.301 1.793 10 0 GDAERO Cc1cc(F)c(Br)cc1S(=O)(=O)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000189975878 530924036 /nfs/dbraw/zinc/92/40/36/530924036.db2.gz HXHJRLYPSYQEAP-NSHDSACASA-N 1 0 395.294 1.848 10 0 GDAERO C[NH+](C)[C@@H]1CCN(C(=O)C(=O)Nc2cc(F)cc(F)c2Br)C1 ZINC000191189718 530944719 /nfs/dbraw/zinc/94/47/19/530944719.db2.gz RURHJIBPVYRPBT-SECBINFHSA-N 1 0 376.201 1.828 10 0 GDAERO O=C(NC1CC1)[C@H]1CCC[N@H+]1C[C@H](O)COc1cccc(Br)c1 ZINC000193970176 530996868 /nfs/dbraw/zinc/99/68/68/530996868.db2.gz NBKAGJRBTMRVQC-GOEBONIOSA-N 1 0 383.286 1.932 10 0 GDAERO CS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)C[NH2+]C3)cc1F ZINC000193430659 530986901 /nfs/dbraw/zinc/98/69/01/530986901.db2.gz CCCAQEHTGMJKEY-UHFFFAOYSA-N 1 0 384.454 1.311 10 0 GDAERO O=C(NCCNS(=O)(=O)c1cccs1)N1CCC([NH+]2CCCC2)CC1 ZINC000125487174 531006801 /nfs/dbraw/zinc/00/68/01/531006801.db2.gz NGFVTDUJXLMGBD-UHFFFAOYSA-N 1 0 386.543 1.296 10 0 GDAERO O=C(CNC(=O)c1ccc(Br)s1)N1CC[N@@H+]2CCCC[C@@H]2C1 ZINC000195318259 531020685 /nfs/dbraw/zinc/02/06/85/531020685.db2.gz FXEFOWIDZYROAX-LLVKDONJSA-N 1 0 386.315 1.937 10 0 GDAERO C[C@H](NC(=O)c1ccc(Br)s1)C(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000195335746 531021319 /nfs/dbraw/zinc/02/13/19/531021319.db2.gz JLKNRZDSZLNCNP-WDEREUQCSA-N 1 0 386.315 1.936 10 0 GDAERO Cc1ccc(Br)c(S(=O)(=O)N2CCO[C@H](C[NH+](C)C)C2)c1 ZINC000127533363 531031004 /nfs/dbraw/zinc/03/10/04/531031004.db2.gz YAUMWGHYYSCMEL-GFCCVEGCSA-N 1 0 377.304 1.709 10 0 GDAERO C[N@@H+]1CC[C@@H]2[C@@H](CCCN2C(=O)c2cc(S(N)(=O)=O)cc(Cl)c2F)C1 ZINC000245885429 531061876 /nfs/dbraw/zinc/06/18/76/531061876.db2.gz OSMSWWKNBMCFEL-IINYFYTJSA-N 1 0 389.880 1.683 10 0 GDAERO CCNS(=O)(=O)[C@@H]1CC[N@H+](C[C@@H](O)COCc2ccccc2Cl)C1 ZINC000245527256 531057377 /nfs/dbraw/zinc/05/73/77/531057377.db2.gz COOUDJZWSOQSLP-HUUCEWRRSA-N 1 0 376.906 1.231 10 0 GDAERO C[C@H](O)C[N@@H+]1CCN([C@@H]2CCN(c3cccc(Br)c3)C2=O)C[C@H]1C ZINC000249383166 531086241 /nfs/dbraw/zinc/08/62/41/531086241.db2.gz VVCCQGOQYURTIP-JKIFEVAISA-N 1 0 396.329 1.941 10 0 GDAERO O=C(NC[C@@H]1C[NH2+]C[C@H]1O)c1ccc(COc2cccc(Br)c2)o1 ZINC000262087703 531107473 /nfs/dbraw/zinc/10/74/73/531107473.db2.gz CUIHBHNIWXBJKZ-XHDPSFHLSA-N 1 0 395.253 1.931 10 0 GDAERO O=C(NC[C@H]1C[NH2+]C[C@@H]1O)c1ccc(I)c(Cl)c1 ZINC000262102047 531108234 /nfs/dbraw/zinc/10/82/34/531108234.db2.gz DUJZBAPBFJJPLX-KCJUWKMLSA-N 1 0 380.613 1.255 10 0 GDAERO Cc1c(C(=O)NC[C@H]2C[NH2+]C[C@H]2O)cnn1-c1cccc(Br)c1 ZINC000262210823 531112361 /nfs/dbraw/zinc/11/23/61/531112361.db2.gz IUSHSWASPRKGGO-IAQYHMDHSA-N 1 0 379.258 1.253 10 0 GDAERO NS(=O)(=O)c1cc(Cl)c(F)c(C(=O)N2CCC([NH+]3CCCC3)CC2)c1 ZINC000152459532 531151914 /nfs/dbraw/zinc/15/19/14/531151914.db2.gz ZGHZINVLEXPYRH-UHFFFAOYSA-N 1 0 389.880 1.827 10 0 GDAERO O=C(c1ccc(F)cc1I)N1CCO[C@H]2C[NH2+]C[C@H]21 ZINC000370585110 531995075 /nfs/dbraw/zinc/99/50/75/531995075.db2.gz UKTZMGYYTUYTKI-NEPJUHHUSA-N 1 0 376.169 1.243 10 0 GDAERO Cc1csc([C@H](NC(=O)N2CCN([C@@H]3CC[NH2+]C3)CC2)C(F)(F)F)n1 ZINC000333395033 532233071 /nfs/dbraw/zinc/23/30/71/532233071.db2.gz YBNSZYAENHRQEM-NEPJUHHUSA-N 1 0 377.436 1.744 10 0 GDAERO COCCN1C(=O)C[C@@H](C[NH2+][C@@H]2[C@H]3CCO[C@@H]3C2(C)C)[C@@H]1c1cnn(C)c1 ZINC000328634244 206238067 /nfs/dbraw/zinc/23/80/67/206238067.db2.gz TWKHGAPNPWKDPD-QWRYSRLRSA-N 1 0 376.501 1.359 10 0 GDAERO CCOc1cc(CNCC[NH2+]CCO)ccc1Oc1nnnn1-c1ccccc1 ZINC000022937065 207264841 /nfs/dbraw/zinc/26/48/41/207264841.db2.gz PLEGHYXBKVBKGI-UHFFFAOYSA-N 1 0 398.467 1.525 10 0 GDAERO CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C)on2)C[N@@H+]1C1CCOCC1 ZINC000096140919 208271304 /nfs/dbraw/zinc/27/13/04/208271304.db2.gz GENRCWTZXWMQEG-PBHICJAKSA-N 1 0 378.473 1.203 10 0 GDAERO CC(C)(C)OC(=O)CC[NH+](CCC(=O)OC(C)(C)C)CCN1C(=O)C=CC1=O ZINC000096034811 208253023 /nfs/dbraw/zinc/25/30/23/208253023.db2.gz KLHICGHQPNOLGR-UHFFFAOYSA-N 1 0 396.484 1.677 10 0 GDAERO COc1cccc(C(=O)N2[C@H](C(=O)NCC[NH+](C)C)COC23CCCCC3)c1 ZINC000096274302 208300089 /nfs/dbraw/zinc/30/00/89/208300089.db2.gz WQTHODMVKONAGY-SFHVURJKSA-N 1 0 389.496 1.874 10 0 GDAERO CCCn1ncc(N2CCC(C(=O)NCC[NH+]3CCCCCC3)CC2)cc1=O ZINC000065311429 136163101 /nfs/dbraw/zinc/16/31/01/136163101.db2.gz CACAXMCRIOFMRA-UHFFFAOYSA-N 1 0 389.544 1.862 10 0 GDAERO Cc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCCC2)[N@@H+]3C)cc1 ZINC000035442387 560079492 /nfs/dbraw/zinc/07/94/92/560079492.db2.gz ROWRHDLDFQWCMA-VWPQPMDRSA-N 1 0 398.551 1.771 10 0 biogenic GDAERO C[NH+](C)CCNC(=O)[C@@H]1Cc2ccccc2N2CCN(c3ncccn3)C[C@@H]12 ZINC000169681630 570601785 /nfs/dbraw/zinc/60/17/85/570601785.db2.gz QXLOFNKRFLOCHZ-MJGOQNOKSA-N 1 0 380.496 1.022 10 0 GDAERO C[NH+](C)C[C@@H]1CN(CN2c3ccc(Br)cc3C(=O)C2=O)CCO1 ZINC000152979301 644791938 /nfs/dbraw/zinc/79/19/38/644791938.db2.gz JSFDNWHRXWBCAI-GFCCVEGCSA-N 1 0 382.258 1.198 10 0 GDAERO C[NH+](C)C[C@H]1CN(Cn2c(=O)oc3cc(F)c(Br)cc32)CCO1 ZINC000192160407 645037955 /nfs/dbraw/zinc/03/79/55/645037955.db2.gz JBMMQIHJLSONRL-JTQLQIEISA-N 1 0 388.237 1.716 10 0 GDAERO C[C@H]1[NH2+]CCC[C@@H]1NS(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000193459201 645052524 /nfs/dbraw/zinc/05/25/24/645052524.db2.gz BICYLOFYRALYBW-KCJUWKMLSA-N 1 0 378.248 1.776 10 0 GDAERO Cn1c(C(=O)NC[C@H]2C[NH2+]C[C@@H]2O)ccc1-c1ccc(Br)cc1 ZINC000262205977 645125553 /nfs/dbraw/zinc/12/55/53/645125553.db2.gz ILYLTXJSZGNVNS-WBMJQRKESA-N 1 0 378.270 1.765 10 0 GDAERO Cc1ccsc1S(=O)(=O)N1CCN(C[C@@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000329757512 645327728 /nfs/dbraw/zinc/32/77/28/645327728.db2.gz ZJWAMQFWCYVMSA-MRXNPFEDSA-N 1 0 387.571 1.472 10 0 GDAERO C[C@@H](O)CN1CCN(C(=O)c2ccc(I)cc2)C[C@H]1C ZINC000174312940 530645778 /nfs/dbraw/zinc/64/57/78/530645778.db2.gz XCXJXSRBDKVIJU-VXGBXAGGSA-N 1 0 388.249 1.818 10 0 GDAERO C[NH+](C)C[C@@H](NC(=O)NCc1ccc(S(N)(=O)=O)s1)c1ccccc1 ZINC000048005250 530664781 /nfs/dbraw/zinc/66/47/81/530664781.db2.gz IBDHWZITRNVFKJ-CQSZACIVSA-N 1 0 382.511 1.498 10 0 GDAERO Cc1c(C(=O)N2CC[C@H]([NH+](C)C)C2)cc(Br)cc1S(N)(=O)=O ZINC000176213392 530679034 /nfs/dbraw/zinc/67/90/34/530679034.db2.gz UWVMUOFVHCVISK-NSHDSACASA-N 1 0 390.303 1.181 10 0 GDAERO C[NH+](C)[C@@H]1CCN(C(=O)c2cccn3c(I)cnc23)C1 ZINC000177194425 530698795 /nfs/dbraw/zinc/69/87/95/530698795.db2.gz LMWBXZXATKHYGO-SNVBAGLBSA-N 1 0 384.221 1.715 10 0 GDAERO Cc1ccc(NC(=O)C(=O)N2CCO[C@H](C[NH+](C)C)C2)c(Br)c1 ZINC000177677253 530708590 /nfs/dbraw/zinc/70/85/90/530708590.db2.gz IUUBHUFGYPHAOH-GFCCVEGCSA-N 1 0 384.274 1.485 10 0 GDAERO CC[N@@H+]1CCC[C@H](NC(=O)NCCNS(=O)(=O)c2cccc(Cl)c2)C1 ZINC000057820004 530728565 /nfs/dbraw/zinc/72/85/65/530728565.db2.gz AYTANATVHYSMMC-AWEZNQCLSA-N 1 0 388.921 1.402 10 0 GDAERO O=C(CNC(=O)c1ccc(Br)cc1)N1CCC[N@@H+](C2CC2)CC1 ZINC000185099078 530836522 /nfs/dbraw/zinc/83/65/22/530836522.db2.gz AGGRJAARWBDZHD-UHFFFAOYSA-N 1 0 380.286 1.876 10 0 GDAERO CC[C@@H](O)CN1CCN(C(=O)c2ccc(I)cc2)CC1 ZINC000106392467 530848041 /nfs/dbraw/zinc/84/80/41/530848041.db2.gz WDZSNGCDCPMDCY-CQSZACIVSA-N 1 0 388.249 1.820 10 0 GDAERO CNS(=O)(=O)c1ccc(CNC(=O)[C@@H](Cc2ccccc2)[NH+](C)C)s1 ZINC000106903043 530851426 /nfs/dbraw/zinc/85/14/26/530851426.db2.gz GTJMVMIOSNJJRV-OAHLLOKOSA-N 1 0 381.523 1.445 10 0 GDAERO O=S1(=O)CC[C@H]([NH2+]C[C@@]2(N3CCOCC3)CCSC2)c2ccccc21 ZINC000186131842 530851642 /nfs/dbraw/zinc/85/16/42/530851642.db2.gz PQHXORLDQVKAAD-WMZOPIPTSA-N 1 0 382.551 1.703 10 0 GDAERO C[NH+](C)C[C@@H](NC(=O)CCNS(=O)(=O)c1cccs1)c1ccccc1 ZINC000111139768 530871951 /nfs/dbraw/zinc/87/19/51/530871951.db2.gz FIPGTGWGIRHFBD-OAHLLOKOSA-N 1 0 381.523 1.836 10 0 GDAERO C[C@@H]([NH2+]C[C@H]1CN(C)CCO1)C(=O)N(C)Cc1ccc(Br)cc1 ZINC000112548908 530882695 /nfs/dbraw/zinc/88/26/95/530882695.db2.gz RAAQYPQYTQWIPC-CJNGLKHVSA-N 1 0 384.318 1.716 10 0 GDAERO CC(C)C[N@@H+]1CCC[C@@H]1CNC(=O)CNS(=O)(=O)c1ccc(Cl)s1 ZINC000119620392 530928983 /nfs/dbraw/zinc/92/89/83/530928983.db2.gz GFXLIBWBJUQXSX-GFCCVEGCSA-N 1 0 393.962 1.916 10 0 GDAERO O=C(NC[C@H](O)C[N@@H+]1CCc2ccccc2C1)c1cc(Br)c[nH]1 ZINC000119748265 530930530 /nfs/dbraw/zinc/93/05/30/530930530.db2.gz MRMBUSBUMJYRNO-HNNXBMFYSA-N 1 0 378.270 1.926 10 0 GDAERO O=S(=O)(N1CCOCC1)N1CCC([NH2+]Cc2csc(C3CC3)n2)CC1 ZINC000118453765 530917355 /nfs/dbraw/zinc/91/73/55/530917355.db2.gz OSXQIZVPMDKBBL-UHFFFAOYSA-N 1 0 386.543 1.152 10 0 GDAERO CC[C@@H](O)C[NH+]1CCN(CC(=O)Nc2ccc(Br)cc2F)CC1 ZINC000118856983 530919514 /nfs/dbraw/zinc/91/95/14/530919514.db2.gz VMMXYDOMYNHLQV-CYBMUJFWSA-N 1 0 388.281 1.915 10 0 GDAERO C[NH+](C)C[C@@H]1CN([C@@H]2CCN(c3cccc(Br)c3)C2=O)CCO1 ZINC000192073015 530960808 /nfs/dbraw/zinc/96/08/08/530960808.db2.gz QHYAHPUSICRULW-HZPDHXFCSA-N 1 0 382.302 1.817 10 0 GDAERO Cn1nc(Br)cc1C(=O)NC[C@H]1C[C@@H](O)C[N@@H+]1Cc1ccccc1 ZINC000192195089 530964148 /nfs/dbraw/zinc/96/41/48/530964148.db2.gz YDFOFXKJWGGVHO-ZIAGYGMSSA-N 1 0 393.285 1.548 10 0 GDAERO O=C(NC1CC1)[C@H]1CCC[N@H+]1C[C@@H](O)COc1cccc(Br)c1 ZINC000193970163 530997065 /nfs/dbraw/zinc/99/70/65/530997065.db2.gz NBKAGJRBTMRVQC-GDBMZVCRSA-N 1 0 383.286 1.932 10 0 GDAERO [NH3+][C@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1 ZINC000195110824 531015287 /nfs/dbraw/zinc/01/52/87/531015287.db2.gz PJUIIPBGWDOOKV-HNNXBMFYSA-N 1 0 385.917 1.690 10 0 GDAERO [NH3+]C[C@@H]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)C1 ZINC000247311143 531073826 /nfs/dbraw/zinc/07/38/26/531073826.db2.gz QZPNHQWUNQGYCW-KBPBESRZSA-N 1 0 385.917 1.548 10 0 GDAERO CC(C)[N@@H+]1C[C@H](C)[C@H](NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000247383555 531074377 /nfs/dbraw/zinc/07/43/77/531074377.db2.gz PYFNZWAJAGDCOM-XJKSGUPXSA-N 1 0 387.933 1.805 10 0 GDAERO C[C@H](O)C[N@@H+]1CCN(C(=O)NCc2ccc(O)c(Br)c2)C[C@@H]1C ZINC000248667881 531080779 /nfs/dbraw/zinc/08/07/79/531080779.db2.gz XHGWVVZKFSPTBA-RYUDHWBXSA-N 1 0 386.290 1.751 10 0 GDAERO CC[C@@H]1CN([C@@H](C(N)=O)c2ccc(Br)cc2)CC[N@@H+]1C[C@@H](C)O ZINC000252352748 531090389 /nfs/dbraw/zinc/09/03/89/531090389.db2.gz MJDFMJGWRSDGJG-DAXOMENPSA-N 1 0 384.318 1.753 10 0 GDAERO CN(CC(=O)N1CC[N@@H+]2CCCC[C@H]2C1)C(=O)c1ccc(Br)o1 ZINC000408021612 531211994 /nfs/dbraw/zinc/21/19/94/531211994.db2.gz IQQHBGYLHNYMFY-LBPRGKRZSA-N 1 0 384.274 1.811 10 0 GDAERO O=c1c(Cl)c(NC[C@H]2C[NH+]3CCN2CC3)cnn1-c1ccc(Cl)cc1 ZINC000301795599 532039480 /nfs/dbraw/zinc/03/94/80/532039480.db2.gz UASKNSWENPITRD-AWEZNQCLSA-N 1 0 380.279 1.951 10 0 GDAERO CC(C)[N@@H+]1C[C@@H](C)[C@H](NC(=O)Nc2nnc3ccc(Br)cn32)C1 ZINC000333632830 532243331 /nfs/dbraw/zinc/24/33/31/532243331.db2.gz HSWJRWUEUMAQQD-ZYHUDNBSSA-N 1 0 381.278 2.342 10 0 GDAERO O=C(N[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N[C@H]1CCCC[NH2+]C1 ZINC000333800783 532250943 /nfs/dbraw/zinc/25/09/43/532250943.db2.gz OCDKKQJNFXXABB-UONOGXRCSA-N 1 0 386.543 1.343 10 0 GDAERO CNC(=O)c1ccc([C@H]2CCCC[N@@H+]2C[C@H]2CCCN(S(C)(=O)=O)C2)n1C ZINC000328654160 206238385 /nfs/dbraw/zinc/23/83/85/206238385.db2.gz XGUNIGPYEBVGEA-NVXWUHKLSA-N 1 0 396.557 1.583 10 0 GDAERO CC1(C)CC(NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)CC(C)(C)[NH2+]1 ZINC000334161907 206254777 /nfs/dbraw/zinc/25/47/77/206254777.db2.gz KRWUXOHRBTXQHH-INIZCTEOSA-N 1 0 386.496 1.943 10 0 GDAERO COc1ccccc1/C=C/C[NH2+]CCn1cc(C(=O)N2CCSCC2)nn1 ZINC000012244381 206875192 /nfs/dbraw/zinc/87/51/92/206875192.db2.gz PIUJKDRXVCIVEB-GQCTYLIASA-N 1 0 387.509 1.779 10 0 GDAERO CC[C@@H]1C[N@H+](CCC(=O)N2CCC[C@H]2C(N)=O)Cc2cc(OC)ccc2O1 ZINC000299778540 209086646 /nfs/dbraw/zinc/08/66/46/209086646.db2.gz PVSZQFCRHDYLEP-WBVHZDCISA-N 1 0 375.469 1.535 10 0 GDAERO COc1c(C[N@@H+]2CCC[C@@H](c3n[nH]cc3CN3CCOCC3)C2)c(C)nn1C ZINC000583616224 570801563 /nfs/dbraw/zinc/80/15/63/570801563.db2.gz WQRNMPVJHBBUBL-MRXNPFEDSA-N 1 0 388.516 1.672 10 0 GDAERO C[C@@H]([NH3+])CNS(=O)(=O)c1cc(Br)sc1Br ZINC000111197033 644627744 /nfs/dbraw/zinc/62/77/44/644627744.db2.gz QGGXGDPDGCLNOH-SCSAIBSYSA-N 1 0 378.111 1.899 10 0 GDAERO C[C@@H]1[NH2+]CCC[C@H]1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000193458813 645052066 /nfs/dbraw/zinc/05/20/66/645052066.db2.gz QXBHYLXHTFGYSK-GZMMTYOYSA-N 1 0 378.248 1.776 10 0 GDAERO O=C(N[C@@H]1C[NH+]2CCC1CC2)c1ccn(Cn2cc(Br)cn2)n1 ZINC000222543473 645073682 /nfs/dbraw/zinc/07/36/82/645073682.db2.gz BTVKVECAKFKZIU-CQSZACIVSA-N 1 0 379.262 1.172 10 0 GDAERO C[C@@H]([NH2+]CCS(=O)(=O)N1CCCC1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000721852809 654839889 /nfs/dbraw/zinc/83/98/89/654839889.db2.gz JYZOCULXLFMHHW-HUUCEWRRSA-N 1 0 375.535 1.647 10 0 GDAERO CC(C)(C)OC(=O)N1CCC[C@H](C[NH2+]CCS(=O)(=O)N2CCCC2)C1 ZINC000721854837 654839925 /nfs/dbraw/zinc/83/99/25/654839925.db2.gz QIJQUBHAZREWCK-OAHLLOKOSA-N 1 0 375.535 1.649 10 0 GDAERO Cc1ccc(S(=O)(=O)NCCNC(=O)N[C@H](CC(C)C)C[NH+](C)C)s1 ZINC000159111305 530539881 /nfs/dbraw/zinc/53/98/81/530539881.db2.gz XKVDJEPGMRGRQX-CQSZACIVSA-N 1 0 390.575 1.610 10 0 GDAERO C[NH+](C)[C@@H]1CCN(C(=O)CCNC(=O)c2cc(F)ccc2Br)C1 ZINC000170865333 530590114 /nfs/dbraw/zinc/59/01/14/530590114.db2.gz AYYCUQHGBOHTDH-GFCCVEGCSA-N 1 0 386.265 1.871 10 0 GDAERO Cc1ccc(NC(=O)C(=O)N2CCO[C@@H](C[NH+](C)C)C2)cc1Br ZINC000177678956 530708276 /nfs/dbraw/zinc/70/82/76/530708276.db2.gz SENRUZMMHMQQQX-ZDUSSCGKSA-N 1 0 384.274 1.485 10 0 GDAERO O=C(Nc1ccc(I)cc1)C(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000177697364 530709487 /nfs/dbraw/zinc/70/94/87/530709487.db2.gz WTZQQSOHMRQGBP-ZDUSSCGKSA-N 1 0 399.232 1.536 10 0 GDAERO O=C(Nc1cc(F)c(Br)c(F)c1)C(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000180125290 530758334 /nfs/dbraw/zinc/75/83/34/530758334.db2.gz KTCXZDCPWHWPHQ-JTQLQIEISA-N 1 0 388.212 1.972 10 0 GDAERO NS(=O)(=O)c1cc(Cl)c(F)c(C(=O)N2CCC[N@@H+](C3CC3)CC2)c1 ZINC000179725855 530748459 /nfs/dbraw/zinc/74/84/59/530748459.db2.gz BOHPEWIRRHSYSO-UHFFFAOYSA-N 1 0 375.853 1.437 10 0 GDAERO CC[NH+](CC)[C@@H](C)CNC(=O)NC1CCN(S(=O)(=O)CC(C)C)CC1 ZINC000180771158 530771377 /nfs/dbraw/zinc/77/13/77/530771377.db2.gz FTIJNUNYMAWMDD-HNNXBMFYSA-N 1 0 376.567 1.466 10 0 GDAERO Cc1nc(Br)ccc1NC(=O)C(=O)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000181445282 530783519 /nfs/dbraw/zinc/78/35/19/530783519.db2.gz CPWJZDKQFLCVAB-GFCCVEGCSA-N 1 0 399.289 1.054 10 0 GDAERO C[C@@H]([NH2+]CC(=O)NCC(=O)Nc1ccccc1Br)[C@H]1CCCO1 ZINC000183160168 530809844 /nfs/dbraw/zinc/80/98/44/530809844.db2.gz GWIILUSZTSKULC-BXUZGUMPSA-N 1 0 384.274 1.661 10 0 GDAERO CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H]3CC[C@H]([NH3+])[C@@H]3C2)c1 ZINC000184303229 530826516 /nfs/dbraw/zinc/82/65/16/530826516.db2.gz TYPLDKHQSHNUKJ-NDMJEZRESA-N 1 0 378.903 1.101 10 0 GDAERO CNS(=O)(=O)c1ccc(CNC(=O)[C@H](Cc2ccccc2)[NH+](C)C)s1 ZINC000106903045 530851602 /nfs/dbraw/zinc/85/16/02/530851602.db2.gz GTJMVMIOSNJJRV-HNNXBMFYSA-N 1 0 381.523 1.445 10 0 GDAERO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)CNC(=O)c1ccc(Br)s1 ZINC000113444969 530890021 /nfs/dbraw/zinc/89/00/21/530890021.db2.gz HYVWSONDABJPLV-WDEREUQCSA-N 1 0 386.315 1.936 10 0 GDAERO C[N@H+](C[C@@H](O)COCc1ccc(Cl)cc1)C1CCN(S(C)(=O)=O)CC1 ZINC000121665111 530960424 /nfs/dbraw/zinc/96/04/24/530960424.db2.gz XEBXEPMCCBAPRI-QGZVFWFLSA-N 1 0 390.933 1.573 10 0 GDAERO O=C1[C@H]([NH2+][C@@H]2CCc3ncnn3C2)CCN1c1cccc(Br)c1 ZINC000191680083 530952859 /nfs/dbraw/zinc/95/28/59/530952859.db2.gz XXQHVAFGJJSIFH-TZMCWYRMSA-N 1 0 376.258 1.751 10 0 GDAERO Cc1nc(NC(=O)C(=O)N2CCC[N@@H+](C3CC3)CC2)ccc1Br ZINC000193145278 530980087 /nfs/dbraw/zinc/98/00/87/530980087.db2.gz QOADMSXBGGMUPT-UHFFFAOYSA-N 1 0 381.274 1.788 10 0 GDAERO O=C(CNC(=O)c1cccc(Br)c1)N1CC[N@@H+]2CCCC[C@H]2C1 ZINC000195319130 531020499 /nfs/dbraw/zinc/02/04/99/531020499.db2.gz FDADLLSREFRHRL-HNNXBMFYSA-N 1 0 380.286 1.876 10 0 GDAERO CN(CCNC(=O)N1CC[N@@H+]2CCCC[C@H]2C1)S(=O)(=O)c1cccs1 ZINC000246309796 531066064 /nfs/dbraw/zinc/06/60/64/531066064.db2.gz JSCGVOWRLSZXND-AWEZNQCLSA-N 1 0 386.543 1.248 10 0 GDAERO C[C@@H](c1ccccc1Cl)N1CCN(C(=O)[C@@H]([NH3+])CCS(C)(=O)=O)CC1 ZINC000237473721 531046734 /nfs/dbraw/zinc/04/67/34/531046734.db2.gz VLWONGHXLOCTMS-BBRMVZONSA-N 1 0 387.933 1.307 10 0 GDAERO C[C@H](NC(=O)CN1CCO[C@@H](C[NH+](C)C)C1)c1ccc(Br)cc1 ZINC000246785592 531069342 /nfs/dbraw/zinc/06/93/42/531069342.db2.gz ZOMSUUVIVCDLDE-BBRMVZONSA-N 1 0 384.318 1.889 10 0 GDAERO O=C(NC[C@H]1C[NH2+]C[C@@H]1O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1 ZINC000262134983 531109389 /nfs/dbraw/zinc/10/93/89/531109389.db2.gz GTGOCZARMZACQW-DOMZBBRYSA-N 1 0 386.901 1.123 10 0 GDAERO CCc1nc(C(=O)NC[C@@H]2C[NH2+]C[C@@H]2O)nn1-c1c(Cl)cccc1Cl ZINC000262250050 531113923 /nfs/dbraw/zinc/11/39/23/531113923.db2.gz LMWCXXGYRVNJFU-CABZTGNLSA-N 1 0 384.267 1.447 10 0 GDAERO O=C(NC[C@@H]1C[NH2+]C[C@H]1O)c1csc(-c2ccc(Br)s2)n1 ZINC000262260071 531114344 /nfs/dbraw/zinc/11/43/44/531114344.db2.gz MDDXOFXIKGLRGR-IONNQARKSA-N 1 0 388.312 1.944 10 0 GDAERO CCCOc1c(Br)cc(C(=O)NC[C@H]2C[NH2+]C[C@H]2O)cc1OC ZINC000262333218 531116864 /nfs/dbraw/zinc/11/68/64/531116864.db2.gz SJZCMZWLBPEJEI-DGCLKSJQSA-N 1 0 387.274 1.557 10 0 GDAERO CN1CC[C@H](NC(=O)[C@H]([NH3+])CCS(C)(=O)=O)[C@H]1c1ccc(Cl)c(F)c1 ZINC000262581292 531125286 /nfs/dbraw/zinc/12/52/86/531125286.db2.gz QNZGRWCZQVYORD-QLFBSQMISA-N 1 0 391.896 1.103 10 0 GDAERO O=C(NC[C@H]1C[NH2+]C[C@@H]1O)c1cc(Br)ccc1Br ZINC000638232101 531650557 /nfs/dbraw/zinc/65/05/57/531650557.db2.gz SRAYRLMYMNLMMX-HQJQHLMTSA-N 1 0 378.064 1.522 10 0 GDAERO CC1(C)[C@H]([NH2+]Cc2ccc(S(=O)(=O)N3CCOCC3)s2)[C@H]2CCO[C@@H]21 ZINC000329289482 532101764 /nfs/dbraw/zinc/10/17/64/532101764.db2.gz QJTQPPPXHOWHIV-BMFZPTHFSA-N 1 0 386.539 1.672 10 0 GDAERO C[C@H]([NH2+]CC(=O)NC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)s1 ZINC000333200392 532225550 /nfs/dbraw/zinc/22/55/50/532225550.db2.gz XNEHYPWHPAZKOR-IUCAKERBSA-N 1 0 379.891 1.065 10 0 GDAERO OCC[N@H+](C[C@@H](O)COCc1ccccc1)C[C@@H](O)Cn1ccc2ccccc21 ZINC000020807838 207215809 /nfs/dbraw/zinc/21/58/09/207215809.db2.gz RODUSPUSKAHDBZ-FGZHOGPDSA-N 1 0 398.503 1.874 10 0 GDAERO COc1ccc([C@H](C[NH3+])N(C)[C@@H]2CCS(=O)(=O)C2)cc1Br ZINC000038052174 207263046 /nfs/dbraw/zinc/26/30/46/207263046.db2.gz VDQDFKORFIXXBQ-YPMHNXCESA-N 1 0 377.304 1.576 10 0 GDAERO CC(=O)N1CCC(n2c(C)nc(C(=O)NCCC[NH+]3CCCC3)c2C)CC1 ZINC000065257374 207854953 /nfs/dbraw/zinc/85/49/53/207854953.db2.gz CWXAJQXLHAUEOR-UHFFFAOYSA-N 1 0 375.517 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CS[C@@H]1CN(S(=O)(=O)CC[C@@H]2CCCCN2C(C)=O)C[C@@H]1[NH+](C)C ZINC000330202824 645348343 /nfs/dbraw/zinc/34/83/43/645348343.db2.gz ZVBVOVBGOBPOQM-HRCADAONSA-N 1 0 377.576 1.085 10 0 GDAERO C[NH+](C)[C@H]1CCN(C(=O)[C@H]2CCN(c3ccccc3Br)C2=O)C1 ZINC000170865285 530590528 /nfs/dbraw/zinc/59/05/28/530590528.db2.gz ISSXASDQRXPNNE-QWHCGFSZSA-N 1 0 380.286 1.965 10 0 GDAERO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1 ZINC000172253875 530610267 /nfs/dbraw/zinc/61/02/67/530610267.db2.gz QEAWRPQRXDNMKS-UKRRQHHQSA-N 1 0 385.917 1.992 10 0 GDAERO Cc1cc(S(=O)(=O)NCCNC(=O)N2CC[N@@H+]3CCC[C@@H]3C2)c(C)s1 ZINC000178451208 530720996 /nfs/dbraw/zinc/72/09/96/530720996.db2.gz DBVGDKSTSXYEGA-CQSZACIVSA-N 1 0 386.543 1.133 10 0 GDAERO O=C(NCCNS(=O)(=O)c1ccc(Cl)s1)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000179108776 530735475 /nfs/dbraw/zinc/73/54/75/530735475.db2.gz LCMOCADQYNGFJU-NSHDSACASA-N 1 0 392.934 1.169 10 0 GDAERO O[C@H](COc1cccc(Br)c1)CN1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000178483943 530721746 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386.279 1.295 10 0 GDAERO O=C(NC[C@H]1C[NH2+]C[C@@H]1O)c1cc(Br)sc1Br ZINC000262350101 531117527 /nfs/dbraw/zinc/11/75/27/531117527.db2.gz UIYDKDGNJFFCEX-VDTYLAMSSA-N 1 0 384.093 1.583 10 0 GDAERO O=C(NC[C@@H]1C[NH2+]C[C@@H]1O)c1nn(-c2ccc(F)cc2)cc1Br ZINC000262366896 531117809 /nfs/dbraw/zinc/11/78/09/531117809.db2.gz VSIRADINTJMFCH-ZANVPECISA-N 1 0 383.221 1.084 10 0 GDAERO C[NH+](C)C[C@@H]1CN(C(=O)c2cc(Cn3cc(Br)cn3)on2)CCO1 ZINC000152082702 531146088 /nfs/dbraw/zinc/14/60/88/531146088.db2.gz IETOBNCDQLEKDP-CYBMUJFWSA-N 1 0 398.261 1.085 10 0 GDAERO Cc1ccc(Br)c(NC(=O)C(=O)N2CCO[C@H](C[NH+](C)C)C2)c1 ZINC000154222428 531179991 /nfs/dbraw/zinc/17/99/91/531179991.db2.gz WTUWTMNRRSKFKL-GFCCVEGCSA-N 1 0 384.274 1.485 10 0 GDAERO C[C@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)CCNS(=O)(=O)c1cccc(Cl)c1 ZINC000329566373 532105651 /nfs/dbraw/zinc/10/56/51/532105651.db2.gz STCOUAMASOCGPB-ZFWWWQNUSA-N 1 0 385.917 1.704 10 0 GDAERO C/C=C(\C)C(=O)O[C@@H]1CC[N@@H+]2CC=C(COC(=O)[C@](O)(C(C)C)[C@@H](C)O)[C@H]12 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1.253 10 0 GDAERO O=C(NC[C@@H]1C[NH2+]C[C@@H]1O)c1cc(COc2c(Cl)cccc2Cl)on1 ZINC000262321334 531116603 /nfs/dbraw/zinc/11/66/03/531116603.db2.gz RJRSXIVBJGQILX-XPTSAGLGSA-N 1 0 386.235 1.871 10 0 GDAERO O=C(NC[C@H]1C[NH2+]C[C@H]1O)C1(c2ccc(Br)cc2)CCOCC1 ZINC000262366939 531117751 /nfs/dbraw/zinc/11/77/51/531117751.db2.gz VSZSCFTXERUECL-IUODEOHRSA-N 1 0 383.286 1.194 10 0 GDAERO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)c1cc(Cn2cc(Br)cn2)on1 ZINC000151311582 531136391 /nfs/dbraw/zinc/13/63/91/531136391.db2.gz OWCUKRYHYWKHJU-DGCLKSJQSA-N 1 0 394.273 1.991 10 0 GDAERO [NH3+][C@H]1CCCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)C1 ZINC000157712491 531207014 /nfs/dbraw/zinc/20/70/14/531207014.db2.gz SPYUVDOKSWETRP-ZFWWWQNUSA-N 1 0 385.917 1.690 10 0 GDAERO [NH3+][C@@H]1CCC[C@H]2CN(C(=O)Nc3nc4cc(Br)ccn4n3)C[C@H]21 ZINC000333276713 532228328 /nfs/dbraw/zinc/22/83/28/532228328.db2.gz GXHJJZHTGKIPIM-MVWJERBFSA-N 1 0 379.262 2.083 10 0 GDAERO CS(=O)(=O)c1cccc(Br)c1N1CCN([C@H]2CC[NH2+]C2)CC1 ZINC000333139034 532221635 /nfs/dbraw/zinc/22/16/35/532221635.db2.gz CAKNTSPJHQNIGN-LBPRGKRZSA-N 1 0 388.331 1.337 10 0 GDAERO CNc1nc(N2CC[N@H+](C)[C@@]3(C2)CCC(=O)N(CC2CC2)CC3)ncc1F ZINC000095372595 136178514 /nfs/dbraw/zinc/17/85/14/136178514.db2.gz IDCCAXURPBGNTK-IBGZPJMESA-N 1 0 376.480 1.571 10 0 GDAERO COc1ccc(C(=O)N(CC(=O)N2CC[NH2+]CC2)Cc2ccccc2)cc1OC ZINC000033032419 570399704 /nfs/dbraw/zinc/39/97/04/570399704.db2.gz GEYSHKGOAJVHQH-UHFFFAOYSA-N 1 0 397.475 1.778 10 0 GDAERO COCCN(C)c1cnn([C@H]2CCC[N@H+](CCc3csc(C)n3)C2)c(=O)c1 ZINC000583615148 570799948 /nfs/dbraw/zinc/79/99/48/570799948.db2.gz LVDDKQBNRUHXNO-KRWDZBQOSA-N 1 0 391.541 1.970 10 0 GDAERO COCCN(C)c1cnn([C@H]2CCC[N@H+](C[C@@H](O)c3ccccc3)C2)c(=O)c1 ZINC000583619587 570800381 /nfs/dbraw/zinc/80/03/81/570800381.db2.gz YOLUBIKLQHUYEA-AZUAARDMSA-N 1 0 386.496 1.696 10 0 GDAERO C[C@H](O)C[NH+]1CCC(CN(C)S(=O)(=O)Cc2ccc(Cl)nc2)CC1 ZINC000161434809 644853047 /nfs/dbraw/zinc/85/30/47/644853047.db2.gz KLKKSTFODRFOEM-ZDUSSCGKSA-N 1 0 375.922 1.589 10 0 GDAERO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1Cn1nc(Br)nc1Br ZINC000175237166 644904137 /nfs/dbraw/zinc/90/41/37/644904137.db2.gz MXIRLOCLANRLTP-DTWKUNHWSA-N 1 0 379.100 1.929 10 0 GDAERO C[C@H]1[NH2+]CCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1 ZINC000193455168 645052151 /nfs/dbraw/zinc/05/21/51/645052151.db2.gz VDSPZMCMZHZPBL-BXKDBHETSA-N 1 0 386.417 1.399 10 0 GDAERO O=C(CCN(C[C@@H]1CCCO1)C(=O)c1ccc(F)c(F)c1)N1CC[NH2+]CC1 ZINC000015863177 210175862 /nfs/dbraw/zinc/17/58/62/210175862.db2.gz CHFCKUNIOFYHJJ-HNNXBMFYSA-N 1 0 381.423 1.408 10 0 GDAERO COC(=O)c1ccc(Br)c(S(=O)(=O)N2CC[C@H]([NH+](C)C)C2)c1 ZINC000170873447 530590160 /nfs/dbraw/zinc/59/01/60/530590160.db2.gz KZXTWHZNHFBVHZ-NSHDSACASA-N 1 0 391.287 1.560 10 0 GDAERO COc1cc(Br)cc(C)c1NC(=O)C(=O)N1CC[C@@H]([NH+](C)C)C1 ZINC000177003132 530695303 /nfs/dbraw/zinc/69/53/03/530695303.db2.gz HEKIIABXEKINEQ-GFCCVEGCSA-N 1 0 384.274 1.867 10 0 GDAERO C[C@H]([NH2+]CC(=O)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCCO1 ZINC000183119081 530809356 /nfs/dbraw/zinc/80/93/56/530809356.db2.gz QBLNIGJXDUXNEY-LZWOXQAQSA-N 1 0 386.539 1.421 10 0 GDAERO Cc1cc(C)c(NC(=O)C(=O)N2CCO[C@@H](C[NH+](C)C)C2)cc1Br ZINC000188121644 530885780 /nfs/dbraw/zinc/88/57/80/530885780.db2.gz OXDBMDFTVDHXGG-ZDUSSCGKSA-N 1 0 398.301 1.793 10 0 GDAERO C[NH+](C)C[C@@H]1CN(C(=O)c2cc(=O)[nH]c3ccc(Br)cc32)CCO1 ZINC000119052249 530921483 /nfs/dbraw/zinc/92/14/83/530921483.db2.gz HQSMSVCFPBFOBI-GFCCVEGCSA-N 1 0 394.269 1.693 10 0 GDAERO Cc1cc(NC(=O)C(=O)N2C[C@@H]3CCC[N@H+]3C[C@@H]2C)cnc1Br ZINC000190110621 530925367 /nfs/dbraw/zinc/92/53/67/530925367.db2.gz MGINJTWSFOXDHM-AAEUAGOBSA-N 1 0 381.274 1.786 10 0 GDAERO Cc1nc(Br)ccc1NC(=O)C(=O)N1C[C@@H]2CCC[N@H+]2C[C@@H]1C ZINC000190101355 530925495 /nfs/dbraw/zinc/92/54/95/530925495.db2.gz DZBXGCFBDAGOSD-JQWIXIFHSA-N 1 0 381.274 1.786 10 0 GDAERO C[NH+](C)[C@H]1CCN(C(=O)C(=O)Nc2cc(Br)c(F)cc2F)C1 ZINC000190816805 530938110 /nfs/dbraw/zinc/93/81/10/530938110.db2.gz HMEBBYFTLYGQRG-QMMMGPOBSA-N 1 0 376.201 1.828 10 0 GDAERO Cn1cnc(S(=O)(=O)N[C@@H]2C[NH2+]CC[C@H]2c2ccc(F)c(F)c2)c1Cl ZINC000193439401 530986586 /nfs/dbraw/zinc/98/65/86/530986586.db2.gz YSWIVQVTVXCSLU-GXFFZTMASA-N 1 0 390.843 1.776 10 0 GDAERO O=C(CNC(=O)c1ccc(Br)s1)N1CC[N@@H+]2CCCC[C@H]2C1 ZINC000195318267 531020737 /nfs/dbraw/zinc/02/07/37/531020737.db2.gz FXEFOWIDZYROAX-NSHDSACASA-N 1 0 386.315 1.937 10 0 GDAERO O=C(CNC(=O)c1cccc(Br)c1)N1CC[N@@H+]2CCCC[C@@H]2C1 ZINC000195319117 531020781 /nfs/dbraw/zinc/02/07/81/531020781.db2.gz FDADLLSREFRHRL-OAHLLOKOSA-N 1 0 380.286 1.876 10 0 GDAERO Cc1ccc(S(=O)(=O)NCCNC(=O)N[C@H]2C[N@H+](C(C)C)C[C@H]2C)s1 ZINC000246232733 531065422 /nfs/dbraw/zinc/06/54/22/531065422.db2.gz RRAROWLDAJAHEJ-OCCSQVGLSA-N 1 0 388.559 1.363 10 0 GDAERO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)NCCN(C)S(=O)(=O)c1cccs1 ZINC000246356917 531066954 /nfs/dbraw/zinc/06/69/54/531066954.db2.gz MZUGDYNMWYUMRC-KGLIPLIRSA-N 1 0 386.543 1.247 10 0 GDAERO Cc1nc(NC(=O)C(=O)N[C@H]2C[N@H+](C(C)C)C[C@H]2C)ccc1Br ZINC000248736090 531081780 /nfs/dbraw/zinc/08/17/80/531081780.db2.gz NFKGMAHKNNHVJO-MFKMUULPSA-N 1 0 383.290 1.936 10 0 GDAERO O=C(NC[C@@H]1C[NH2+]C[C@@H]1O)C1(c2ccc(Br)cc2)CCOCC1 ZINC000262366943 531117805 /nfs/dbraw/zinc/11/78/05/531117805.db2.gz VSZSCFTXERUECL-WFASDCNBSA-N 1 0 383.286 1.194 10 0 GDAERO [NH3+][C@@H]1CCC[C@H]2CN(C(=O)Nc3nc4cc(Br)ccn4n3)C[C@@H]21 ZINC000333276716 532227687 /nfs/dbraw/zinc/22/76/87/532227687.db2.gz GXHJJZHTGKIPIM-ZMLRMANQSA-N 1 0 379.262 2.083 10 0 GDAERO O=C(Nc1nnc2ccc(Br)cn21)N1CCC[C@]2(CC[NH2+]C2)C1 ZINC000333276744 532228095 /nfs/dbraw/zinc/22/80/95/532228095.db2.gz GXNOJMCJRRQACJ-OAHLLOKOSA-N 1 0 379.262 2.099 10 0 GDAERO CNC(=O)Nc1ccc(NC(=O)CC[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000029549902 209243862 /nfs/dbraw/zinc/24/38/62/209243862.db2.gz IIWDDTHKTWRXAG-UHFFFAOYSA-N 1 0 382.468 1.984 10 0 GDAERO Cc1nn(C)c2ncc(C[NH2+]C[C@@H]3CC(=O)N(C)[C@H]3c3cnn(C)c3C)cc12 ZINC000328625766 209149416 /nfs/dbraw/zinc/14/94/16/209149416.db2.gz KZIBBCKXEHOJBS-HNAYVOBHSA-N 1 0 381.484 1.628 10 0 GDAERO COC(=O)C1=C(C)N[C@](C)(OCC[NH3+])[C@@H](C(=O)OC)[C@H]1c1ccccc1Cl ZINC000095936319 211284422 /nfs/dbraw/zinc/28/44/22/211284422.db2.gz VCYQMJLPSJDZJW-FRQCXROJSA-N 1 0 396.871 1.955 10 0 GDAERO CC[NH+](CC)CCNC(=O)Cn1nc(C)n2c(cc3c2cccc3OC)c1=O ZINC000006749744 570282228 /nfs/dbraw/zinc/28/22/28/570282228.db2.gz MEMWOUYHLZVUBT-UHFFFAOYSA-N 1 0 385.468 1.424 10 0 GDAERO COCCN(C)c1cnn([C@@H]2CCC[N@H+](C[C@H](O)c3ccccc3)C2)c(=O)c1 ZINC000583619589 570800353 /nfs/dbraw/zinc/80/03/53/570800353.db2.gz YOLUBIKLQHUYEA-QUCCMNQESA-N 1 0 386.496 1.696 10 0 GDAERO CC(C)(O)C[NH+]1CCN(Cc2nc(C(=O)Nc3cccc(F)c3)co2)CC1 ZINC000034677858 570986438 /nfs/dbraw/zinc/98/64/38/570986438.db2.gz DJQUGLDGPGSTMH-UHFFFAOYSA-N 1 0 376.432 1.955 10 0 GDAERO Cc1nn(C)c(Cl)c1S(=O)(=O)N(C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000161451910 644853814 /nfs/dbraw/zinc/85/38/14/644853814.db2.gz IXIALSDGHDLINB-LLVKDONJSA-N 1 0 378.926 1.095 10 0 GDAERO CN(C)S(=O)(=O)c1ccc2oc(=S)n(CN3CC[C@@H]([NH+](C)C)C3)c2c1 ZINC000170843537 644871774 /nfs/dbraw/zinc/87/17/74/644871774.db2.gz BSINHZXWFJLQLT-GFCCVEGCSA-N 1 0 384.527 1.807 10 0 GDAERO CC[N@@H+]1CCC[C@@H](NC(=O)NC2CCN(S(=O)(=O)C(F)(F)F)CC2)C1 ZINC000175944861 644908624 /nfs/dbraw/zinc/90/86/24/644908624.db2.gz HEHXJFDCGYPHDA-GFCCVEGCSA-N 1 0 386.440 1.084 10 0 GDAERO COC(=O)c1cc(S(=O)(=O)N[C@@H]2C[N@@H+](C(C)C)C[C@H]2C)cc(F)c1F ZINC000246228892 645094375 /nfs/dbraw/zinc/09/43/75/645094375.db2.gz MKKSOHWCCHYDEU-QMTHXVAHSA-N 1 0 376.425 1.758 10 0 GDAERO CS[C@@H]1CN(S(=O)(=O)CC[C@@H]2CCCCN2C(C)=O)C[C@H]1[NH+](C)C ZINC000330202822 645347720 /nfs/dbraw/zinc/34/77/20/645347720.db2.gz ZVBVOVBGOBPOQM-ARFHVFGLSA-N 1 0 377.576 1.085 10 0 GDAERO O=C(c1ccc(I)c(Cl)c1)N1CCO[C@@H]2C[NH2+]C[C@@H]21 ZINC000424046506 646156012 /nfs/dbraw/zinc/15/60/12/646156012.db2.gz RHPVGTHEHPMXDX-NWDGAFQWSA-N 1 0 392.624 1.757 10 0 GDAERO C[NH+](C)[C@H]1CCN(C(=O)CN2C(=O)COc3cc(Br)ccc32)C1 ZINC000170866157 530590237 /nfs/dbraw/zinc/59/02/37/530590237.db2.gz FJPUHJLFBAJLOL-LBPRGKRZSA-N 1 0 382.258 1.337 10 0 GDAERO C[NH+](C)[C@H]1CCN(C(=O)c2ccc3ncc(I)n3c2)C1 ZINC000176455640 530683833 /nfs/dbraw/zinc/68/38/33/530683833.db2.gz PXATVPQIIXPSIU-NSHDSACASA-N 1 0 384.221 1.715 10 0 GDAERO O=C(NC[C@@H]1CCC[NH2+]1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000178716926 530726047 /nfs/dbraw/zinc/72/60/47/530726047.db2.gz LACYEGPEUNNOJU-ZFWWWQNUSA-N 1 0 385.917 1.609 10 0 GDAERO Cc1ccc(NC(=O)C(=O)N[C@H]2C[N@H+](C(C)C)C[C@@H]2C)c(Br)n1 ZINC000179868388 530751943 /nfs/dbraw/zinc/75/19/43/530751943.db2.gz ATKAOCFIWHHEHP-GWCFXTLKSA-N 1 0 383.290 1.936 10 0 GDAERO C[C@@H]([NH2+]CC(=O)NCCCN(C)S(C)(=O)=O)c1ccc(F)c(Cl)c1 ZINC000180743115 530770935 /nfs/dbraw/zinc/77/09/35/530770935.db2.gz WFQAMUOJCSCEEN-LLVKDONJSA-N 1 0 379.885 1.527 10 0 GDAERO Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCCC[C@H](N2CC[NH+](C)CC2)C1 ZINC000180930466 530774161 /nfs/dbraw/zinc/77/41/61/530774161.db2.gz 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1.789 10 0 GDAERO CC(=O)N1CSC[C@@H]1C(=O)N1CC[C@H](C[N@@H+](C)Cc2scnc2C)C1 ZINC000253203129 645104929 /nfs/dbraw/zinc/10/49/29/645104929.db2.gz FHHLELXTOQPYSY-HUUCEWRRSA-N 1 0 382.555 1.653 10 0 GDAERO C[NH+](C)[C@@H]1CCN(C(=O)[C@H]2CC(=O)N(c3cccc(Br)c3)C2)C1 ZINC000170867445 530590168 /nfs/dbraw/zinc/59/01/68/530590168.db2.gz YNOUFKONYKUEFW-SWLSCSKDSA-N 1 0 380.286 1.965 10 0 GDAERO C[NH+](C)[C@@H]1CCN(C(=O)c2ccc(Br)c(S(C)(=O)=O)c2)C1 ZINC000170864043 530590262 /nfs/dbraw/zinc/59/02/62/530590262.db2.gz HOLHAYRTWQBTSI-LLVKDONJSA-N 1 0 375.288 1.629 10 0 GDAERO C[NH+](C)[C@H]1CCN(C(=O)c2cc(Br)cc(S(C)(=O)=O)c2F)C1 ZINC000170864018 530590457 /nfs/dbraw/zinc/59/04/57/530590457.db2.gz JFUXNTHVICKMOA-JTQLQIEISA-N 1 0 393.278 1.768 10 0 GDAERO Cc1cc(Br)ccc1NC(=O)C(=O)NC[C@H](O)C[NH+]1CCCCC1 ZINC000041643329 530623310 /nfs/dbraw/zinc/62/33/10/530623310.db2.gz NUDZXNVXKLCOPU-AWEZNQCLSA-N 1 0 398.301 1.659 10 0 GDAERO CC[N@@H+]1CCC[C@H](NC(=O)C(=O)Nc2ccc(Br)c(OC)c2)C1 ZINC000175912745 530672683 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C[NH+](C)[C@H]1CCN(S(=O)(=O)c2cc(Br)cc3c2OCC3)C1 ZINC000185956118 530848691 /nfs/dbraw/zinc/84/86/91/530848691.db2.gz KLYSRCWWKKDGRV-LBPRGKRZSA-N 1 0 375.288 1.709 10 0 GDAERO C[NH+](C)C[C@@H]1CN(C(=O)CCNC(=O)c2ccc(Br)cc2)CCO1 ZINC000116790514 530906850 /nfs/dbraw/zinc/90/68/50/530906850.db2.gz WQTUCFIBYFWTOW-OAHLLOKOSA-N 1 0 398.301 1.358 10 0 GDAERO Cc1cc(Br)cc(NC(=O)C(=O)N2CCO[C@H](C[NH+](C)C)C2)c1 ZINC000188121681 530885673 /nfs/dbraw/zinc/88/56/73/530885673.db2.gz YWJXMAIQLMWISB-CQSZACIVSA-N 1 0 384.274 1.485 10 0 GDAERO CCN(CC(=O)OC(C)(C)C)C1CC[NH+](C[C@@H](C)CS(C)(=O)=O)CC1 ZINC000190359720 530929182 /nfs/dbraw/zinc/92/91/82/530929182.db2.gz KSCWTOCJDVXJIC-OAHLLOKOSA-N 1 0 376.563 1.795 10 0 GDAERO NC(=O)CC[C@H]([NH3+])C(=O)N1CCO[C@@H](c2cc(F)c(Cl)cc2Cl)C1 ZINC000193244597 530982367 /nfs/dbraw/zinc/98/23/67/530982367.db2.gz BZGPUBXEHSMQTM-QWHCGFSZSA-N 1 0 378.231 1.625 10 0 GDAERO CC[N@@H+]1CCC[C@@H]1CN(C)C(=O)C(=O)Nc1cc(Br)cn(C)c1=O ZINC000125462352 531006317 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1.123 10 0 GDAERO O=C(NC[C@@H]1C[NH2+]C[C@H]1O)[C@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 ZINC000262273259 531114919 /nfs/dbraw/zinc/11/49/19/531114919.db2.gz NFAMCJKCPQDGEX-NILFDRSVSA-N 1 0 386.279 1.295 10 0 GDAERO CCCOc1c(Br)cc(C(=O)NC[C@H]2C[NH2+]C[C@@H]2O)cc1OC ZINC000262333222 531116646 /nfs/dbraw/zinc/11/66/46/531116646.db2.gz SJZCMZWLBPEJEI-YPMHNXCESA-N 1 0 387.274 1.557 10 0 GDAERO CC[NH+](CC)[C@@H](C)CNS(=O)(=O)c1cc(C(=O)OC)oc1Br ZINC000154904726 531191144 /nfs/dbraw/zinc/19/11/44/531191144.db2.gz SIDKVBYGIHVMMD-VIFPVBQESA-N 1 0 397.291 1.837 10 0 GDAERO CC(C)[N@H+]1C[C@H](NC(=O)CCNS(=O)(=O)c2ccccc2Cl)[C@@H](C)C1 ZINC000155539225 531201170 /nfs/dbraw/zinc/20/11/70/531201170.db2.gz SLFKBTBUPMVAQO-ZFWWWQNUSA-N 1 0 387.933 1.853 10 0 GDAERO CC(C)C[C@H](C[NH+](C)C)NC(=O)c1cnn(C)c1I ZINC000294236141 531468750 /nfs/dbraw/zinc/46/87/50/531468750.db2.gz SZNMODHNGVRRLG-SNVBAGLBSA-N 1 0 378.258 1.731 10 0 GDAERO [NH3+][C@@H]1CCC[C@@H]2CN(C(=O)Nc3nc4cc(Br)ccn4n3)C[C@H]21 ZINC000333276714 532228040 /nfs/dbraw/zinc/22/80/40/532228040.db2.gz GXHJJZHTGKIPIM-YUSALJHKSA-N 1 0 379.262 2.083 10 0 GDAERO O=C(Nc1nnc2ccc(Br)cn21)N1CCC([C@@H]2CC[NH2+]C2)CC1 ZINC000333309192 532228756 /nfs/dbraw/zinc/22/87/56/532228756.db2.gz LKCDIPFCCGKEQJ-GFCCVEGCSA-N 1 0 393.289 2.345 10 0 GDAERO C[C@H]1CN(C(=O)Nc2cc(N3CCOCC3)c(Br)cn2)C[C@H]1[NH3+] ZINC000333307564 532228952 /nfs/dbraw/zinc/22/89/52/532228952.db2.gz LDXFBMSEOHATEQ-CMPLNLGQSA-N 1 0 384.278 1.492 10 0 GDAERO CN(C(=O)Nc1cc(Br)ccc1N1CCOCC1)[C@H]1C[NH2+]C[C@@H]1O ZINC000333172568 532223546 /nfs/dbraw/zinc/22/35/46/532223546.db2.gz QCLLTKPRPVJYTQ-GJZGRUSLSA-N 1 0 399.289 1.082 10 0 GDAERO CN1C(=O)COc2cc(NC(=O)NC[C@H](O)C[NH+]3CCCCCC3)ccc21 ZINC000299767765 212032731 /nfs/dbraw/zinc/03/27/31/212032731.db2.gz JXUQGXWZCCCHLX-HNNXBMFYSA-N 1 0 376.457 1.400 10 0 GDAERO CC(C)[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCc3ccccc3)co2)CC1 ZINC000034677069 570293724 /nfs/dbraw/zinc/29/37/24/570293724.db2.gz RHSOXGCOLMAQKU-IBGZPJMESA-N 1 0 386.496 1.739 10 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GDAERO C[NH+](C)C[C@H]1CN(C(=O)c2csc(I)c2)CCO1 ZINC000116783285 530906755 /nfs/dbraw/zinc/90/67/55/530906755.db2.gz JALGYOLCIOOLJR-JTQLQIEISA-N 1 0 380.251 1.755 10 0 GDAERO Cc1ncsc1C[N@@H+](C)C[C@H]1CCN(S(=O)(=O)CCOC(C)C)C1 ZINC000192932753 530976524 /nfs/dbraw/zinc/97/65/24/530976524.db2.gz DTJXUQIJNHLWPS-OAHLLOKOSA-N 1 0 375.560 1.960 10 0 GDAERO O=C(N[C@H]1CCC[NH2+]C1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000124098921 530991697 /nfs/dbraw/zinc/99/16/97/530991697.db2.gz CPCDPPOZGWUYGQ-HIFRSBDPSA-N 1 0 385.917 1.609 10 0 GDAERO C[C@@H]1C[N@H+](C[C@H](O)COc2ccc(Br)cc2)C[C@H]1N1CCOCC1 ZINC000246458633 531067356 /nfs/dbraw/zinc/06/73/56/531067356.db2.gz NHXYSDGTPUYIIT-UWWQBHOKSA-N 1 0 399.329 1.841 10 0 GDAERO O[C@@H](COc1ccc(Br)cc1)CN1CCO[C@H](Cn2cccn2)C1 ZINC000247606259 531076375 /nfs/dbraw/zinc/07/63/75/531076375.db2.gz LSXCZJNKEOFWNL-WBVHZDCISA-N 1 0 396.285 1.786 10 0 GDAERO O=C(NC[C@H]1CN(C2CC2)CCO1)[C@H]1COc2ccc(Br)cc21 ZINC000134813041 531104269 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GDAERO O=C(NC[C@H]1CCC[NH2+]1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000247107385 531071730 /nfs/dbraw/zinc/07/17/30/531071730.db2.gz LACYEGPEUNNOJU-UKRRQHHQSA-N 1 0 385.917 1.609 10 0 GDAERO O=C(NC[C@@H]1C[NH2+]C[C@@H]1O)[C@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1 ZINC000262375598 531118486 /nfs/dbraw/zinc/11/84/86/531118486.db2.gz WPSQENCGGLRXPR-GLQYFDAESA-N 1 0 386.279 1.295 10 0 GDAERO CC[N@@H+]1CCC[C@@H]1CN(C)S(=O)(=O)c1cc(F)c(F)c(C(=O)OC)c1 ZINC000155409860 531200237 /nfs/dbraw/zinc/20/02/37/531200237.db2.gz WNNRYZFFFFSLJB-LLVKDONJSA-N 1 0 376.425 1.856 10 0 GDAERO CCOc1cc(Br)ccc1NC(=O)C(=O)N1CC[C@@H]([NH+](C)C)C1 ZINC000155818685 531203006 /nfs/dbraw/zinc/20/30/06/531203006.db2.gz KUEOUYRGPIZXFI-GFCCVEGCSA-N 1 0 384.274 1.949 10 0 GDAERO CC[C@@H]1CN([C@H](C(N)=O)c2cccc(Br)c2)CC[N@@H+]1C[C@@H](C)O ZINC000156992958 531205865 /nfs/dbraw/zinc/20/58/65/531205865.db2.gz IOWYMMOOWAUDDE-WQVCFCJDSA-N 1 0 384.318 1.753 10 0 GDAERO Cn1cc(NC(=O)NC[C@H](O)C[NH+]2CCCCC2)cc(Br)c1=O ZINC000156185541 531204269 /nfs/dbraw/zinc/20/42/69/531204269.db2.gz XQMDRAKQOLIILB-LBPRGKRZSA-N 1 0 387.278 1.116 10 0 GDAERO C/C=C(\C)C(=O)O[C@@H]1CC[N@@H+]2CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12 ZINC000038321984 291103696 /nfs/dbraw/zinc/10/36/96/291103696.db2.gz MVWPTZQHBOWRTF-SMLWLWDZSA-N 1 0 381.469 1.190 10 0 biogenic,in-vitro GDAERO Cc1csc([C@@H](NC(=O)N2CCN([C@H]3CC[NH2+]C3)CC2)C(F)(F)F)n1 ZINC000333395035 532232894 /nfs/dbraw/zinc/23/28/94/532232894.db2.gz YBNSZYAENHRQEM-NWDGAFQWSA-N 1 0 377.436 1.744 10 0 GDAERO CS(=O)(=O)c1cccc(Br)c1N1CCN([C@@H]2CC[NH2+]C2)CC1 ZINC000333139032 532221464 /nfs/dbraw/zinc/22/14/64/532221464.db2.gz CAKNTSPJHQNIGN-GFCCVEGCSA-N 1 0 388.331 1.337 10 0 GDAERO C[C@@H]1C[NH2+]CC[C@H]1NC(=O)N[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000333583120 532241173 /nfs/dbraw/zinc/24/11/73/532241173.db2.gz AJRDUFKGZCBGJZ-MGPQQGTHSA-N 1 0 386.543 1.198 10 0 GDAERO O=C(N[C@@H]1CCN(c2cccc(Br)c2)C1=O)N[C@H]1CCCC[NH2+]C1 ZINC000333576656 532241461 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1.988 10 0 GDAERO CC(C)NC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H]([NH2+]Cc3cccc(Cl)c3)CN21 ZINC000035442251 560080029 /nfs/dbraw/zinc/08/00/29/560080029.db2.gz JUZPIIKLVKNBNQ-KSZLIROESA-N 1 0 392.931 1.676 10 0 biogenic GDAERO CC[C@@H](C)C(=O)NCc1nnc2n1CC[N@@H+](Cc1ccc3c(c1)CCO3)CC2 ZINC000011788338 570582961 /nfs/dbraw/zinc/58/29/61/570582961.db2.gz PCPMUOBKONUHHJ-OAHLLOKOSA-N 1 0 383.496 1.934 10 0 GDAERO COCCN1C(=O)C[C@@H](C[NH2+]Cc2cnn(C(C)(C)C)c2)[C@@H]1c1cnn(C)c1 ZINC000275260047 570688977 /nfs/dbraw/zinc/68/89/77/570688977.db2.gz HRUDSKRODIJBMF-QFBILLFUSA-N 1 0 388.516 1.697 10 0 GDAERO NS(=O)(=O)NC[C@@H]1CCC[N@H+](C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)C1 ZINC000246860782 645096317 /nfs/dbraw/zinc/09/63/17/645096317.db2.gz SKKYVKDCYPCVJS-WFASDCNBSA-N 1 0 386.905 1.338 10 0 GDAERO Cn1c(C(=O)NC[C@@H]2C[NH2+]C[C@@H]2O)ccc1-c1ccc(Br)cc1 ZINC000262205973 645125590 /nfs/dbraw/zinc/12/55/90/645125590.db2.gz ILYLTXJSZGNVNS-LRDDRELGSA-N 1 0 378.270 1.765 10 0 GDAERO COCC[N@@H+]1CCN(C[C@H](O)COc2cccc(Br)c2)C[C@H]1C ZINC000170939000 530591701 /nfs/dbraw/zinc/59/17/01/530591701.db2.gz ZKLAWJVBRBSXJN-ZBFHGGJFSA-N 1 0 387.318 1.841 10 0 GDAERO COc1cc(S(=O)(=O)N2CCO[C@H](C[NH+](C)C)C2)ccc1Br ZINC000175291486 530662811 /nfs/dbraw/zinc/66/28/11/530662811.db2.gz QEKFKJZLKRUHGN-LLVKDONJSA-N 1 0 393.303 1.409 10 0 GDAERO O=C(CSCc1cc(=O)n2ccsc2n1)N1CCC[N@@H+](C2CC2)CC1 ZINC000061604764 530741347 /nfs/dbraw/zinc/74/13/47/530741347.db2.gz OIWBZBCWTRNBGA-UHFFFAOYSA-N 1 0 378.523 1.686 10 0 GDAERO C[NH+](C)C[C@@H](NC(=O)c1nc2ncc(Br)cn2n1)c1ccccc1 ZINC000097371384 530820634 /nfs/dbraw/zinc/82/06/34/530820634.db2.gz KSOCJSVJPZMUIM-CYBMUJFWSA-N 1 0 389.257 1.920 10 0 GDAERO CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N(C[C@@H]2CCC[NH2+]2)C2CC2)c1 ZINC000186519654 530857473 /nfs/dbraw/zinc/85/74/73/530857473.db2.gz YCEPYQFLSKLYLK-LBPRGKRZSA-N 1 0 385.917 1.947 10 0 GDAERO Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(C)C[C@@H]2CC[N@H+](C)C2)s1 ZINC000104501501 530838606 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Cc1sc(Br)cc1S(=O)(=O)N1CCN(C[C@H](C)O)[C@H](C)C1 ZINC000246204932 531065342 /nfs/dbraw/zinc/06/53/42/531065342.db2.gz QPUJQTYSMGSCBS-ZJUUUORDSA-N 1 0 397.360 1.895 10 0 GDAERO O=C(CSc1nncs1)N[C@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1CO ZINC000245589424 531059379 /nfs/dbraw/zinc/05/93/79/531059379.db2.gz OGBIELTZRDCXSV-CABCVRRESA-N 1 0 378.523 1.629 10 0 GDAERO Cc1nc(NC(=O)C(=O)N2C[C@H]3CCC[N@H+]3C[C@H]2C)ccc1Br ZINC000248748476 531081745 /nfs/dbraw/zinc/08/17/45/531081745.db2.gz SXAAMVUPIPRXAA-ZYHUDNBSSA-N 1 0 381.274 1.786 10 0 GDAERO Cc1nc(NC(=O)C(=O)N2C[C@@H]3CCC[N@H+]3C[C@H]2C)ccc1Br ZINC000248748468 531082260 /nfs/dbraw/zinc/08/22/60/531082260.db2.gz SXAAMVUPIPRXAA-PWSUYJOCSA-N 1 0 381.274 1.786 10 0 GDAERO CC[C@@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)c1cc(S(=O)(=O)NC)ccc1Cl ZINC000246936008 531071183 /nfs/dbraw/zinc/07/11/83/531071183.db2.gz KICHULWCCZCGSQ-OLZOCXBDSA-N 1 0 385.917 1.947 10 0 GDAERO CC[C@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)CNC(=O)c1ccc(Br)o1 ZINC000247133097 531072845 /nfs/dbraw/zinc/07/28/45/531072845.db2.gz SKOINKMBVJQDLO-RYUDHWBXSA-N 1 0 384.274 1.857 10 0 GDAERO C[NH+](C)C[C@H]1CN(C(=O)c2ccc(Br)cc2-n2cncn2)CCO1 ZINC000135015796 531106083 /nfs/dbraw/zinc/10/60/83/531106083.db2.gz MYWYCMKHDJVEKY-ZDUSSCGKSA-N 1 0 394.273 1.432 10 0 GDAERO COc1cc(CNC[C@H]2C[NH2+]C[C@@H]2O)cc(Br)c1OC(F)F ZINC000262080188 531107604 /nfs/dbraw/zinc/10/76/04/531107604.db2.gz FAPIFNAUXQWWNW-ONGXEEELSA-N 1 0 381.217 1.729 10 0 GDAERO CCOc1cc(Br)ccc1NC(=O)C(=O)N1CC[C@H]([NH+](C)C)C1 ZINC000155818566 531203018 /nfs/dbraw/zinc/20/30/18/531203018.db2.gz KUEOUYRGPIZXFI-LBPRGKRZSA-N 1 0 384.274 1.949 10 0 GDAERO CC[N@@H+]1CCC[C@@H]1CN(C)C(=O)c1cnn(C)c1I ZINC000293240184 531410687 /nfs/dbraw/zinc/41/06/87/531410687.db2.gz OLDYAJJNGIIJQR-SNVBAGLBSA-N 1 0 376.242 1.581 10 0 GDAERO C[NH+](C)[C@H]1CCN(C(=O)Nc2cnc(N3CCOCC3)c(Br)c2)C1 ZINC000281406885 531614570 /nfs/dbraw/zinc/61/45/70/531614570.db2.gz XGLDXXVOVJVEBP-ZDUSSCGKSA-N 1 0 398.305 1.849 10 0 GDAERO C[C@H]1C[NH2+]CC[C@@H]1NC(=O)N[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000333583128 532241121 /nfs/dbraw/zinc/24/11/21/532241121.db2.gz AJRDUFKGZCBGJZ-MJBXVCDLSA-N 1 0 386.543 1.198 10 0 GDAERO O=c1c(Br)c(N2CCC3(CC[NH2+]C3)CC2)cnn1-c1ccccn1 ZINC000333926753 532257789 /nfs/dbraw/zinc/25/77/89/532257789.db2.gz VSTRWVARWTZRAA-UHFFFAOYSA-N 1 0 390.285 1.970 10 0 GDAERO [NH3+]CC1(O)CCN(S(=O)(=O)c2ccc(Cl)c(Br)c2)CC1 ZINC000397034002 532302534 /nfs/dbraw/zinc/30/25/34/532302534.db2.gz ZACIRLGICLHMIJ-UHFFFAOYSA-N 1 0 383.695 1.577 10 0 GDAERO CC(C)C[C@@H](NC(=O)[C@H]([NH2+]CCC(N)=O)C(C)C)C(=O)Nc1ccccc1 ZINC000213083144 570213407 /nfs/dbraw/zinc/21/34/07/570213407.db2.gz PGQXESHWNNKZJB-SJLPKXTDSA-N 1 0 376.501 1.646 10 0 GDAERO COc1c(C[N@@H+]2CCC[C@H](c3n[nH]cc3CN3CCOCC3)C2)c(C)nn1C ZINC000583616223 570801338 /nfs/dbraw/zinc/80/13/38/570801338.db2.gz WQRNMPVJHBBUBL-INIZCTEOSA-N 1 0 388.516 1.672 10 0 GDAERO Cc1nc(Cl)sc1C(=O)N1CCN(C[C@@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000177829039 644921499 /nfs/dbraw/zinc/92/14/99/644921499.db2.gz ULTBHOAWIQYJBX-CQSZACIVSA-N 1 0 386.949 1.972 10 0 GDAERO C[C@H]1[NH2+]CCC[C@H]1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000193458796 645052073 /nfs/dbraw/zinc/05/20/73/645052073.db2.gz QXBHYLXHTFGYSK-LDYMZIIASA-N 1 0 378.248 1.776 10 0 GDAERO CC[NH+](CC)[C@@H](C)CNC(=O)CN1C(=O)c2ccc(Br)cc2C1=O ZINC000041914992 530625271 /nfs/dbraw/zinc/62/52/71/530625271.db2.gz HCSIHAHPSIORFN-NSHDSACASA-N 1 0 396.285 1.892 10 0 GDAERO Cn1cc(Br)cc(NC(=O)NC[C@@H](O)C[NH+]2CCCCC2)c1=O ZINC000177967187 530713910 /nfs/dbraw/zinc/71/39/10/530713910.db2.gz QHZXZBPNDGSZGL-GFCCVEGCSA-N 1 0 387.278 1.116 10 0 GDAERO CC(C)([NH3+])c1cn(CC(=O)Nc2cccc(I)c2)nn1 ZINC000070118009 530801627 /nfs/dbraw/zinc/80/16/27/530801627.db2.gz AJDZUOXGPUWZFM-UHFFFAOYSA-N 1 0 385.209 1.715 10 0 GDAERO CNC(=O)[C@H]([NH2+]CC(=O)Nc1ccccc1I)C(C)C ZINC000183659136 530818585 /nfs/dbraw/zinc/81/85/85/530818585.db2.gz DULFQVKEWDUUJS-CYBMUJFWSA-N 1 0 389.237 1.590 10 0 GDAERO 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GDAERO Cc1cc(NC(=O)C(=O)N[C@H]2C[N@H+](C(C)C)C[C@H]2C)ncc1Br ZINC000248749894 531082215 /nfs/dbraw/zinc/08/22/15/531082215.db2.gz UCRGSLWGSDNWEW-YPMHNXCESA-N 1 0 383.290 1.936 10 0 GDAERO CCc1c(C(=O)NC[C@@H]2C[NH2+]C[C@@H]2O)cnn1-c1ccc(Br)cc1 ZINC000262405316 531119834 /nfs/dbraw/zinc/11/98/34/531119834.db2.gz YVMJIYCCCYFCDQ-ZBEGNZNMSA-N 1 0 393.285 1.507 10 0 GDAERO O=C(NC[C@@H]1C[NH2+]C[C@@H]1O)c1cc(Br)ccc1Br ZINC000638232100 531649528 /nfs/dbraw/zinc/64/95/28/531649528.db2.gz SRAYRLMYMNLMMX-CPCISQLKSA-N 1 0 378.064 1.522 10 0 GDAERO O=c1c(Cl)c(NC[C@@H]2C[NH+]3CCN2CC3)cnn1-c1ccc(Cl)cc1 ZINC000301795600 532039277 /nfs/dbraw/zinc/03/92/77/532039277.db2.gz UASKNSWENPITRD-CQSZACIVSA-N 1 0 380.279 1.951 10 0 GDAERO O=C(Nc1nc2cc(Br)ccn2n1)N[C@@H]1CC[C@H]2C[NH2+]C[C@H]2C1 ZINC000333254748 532227350 /nfs/dbraw/zinc/22/73/50/532227350.db2.gz DAQWPGBBZSBOFK-HOSYDEDBSA-N 1 0 379.262 2.001 10 0 GDAERO CN(Cc1cccc(-n2cccn2)c1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1C1CCCC1 ZINC000020209916 210320472 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CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC([NH+]3CCCC3)CC2)cc1F ZINC000155280637 531198712 /nfs/dbraw/zinc/19/87/12/531198712.db2.gz YVWFIIYIYUOWDW-UHFFFAOYSA-N 1 0 390.502 1.478 10 0 GDAERO CC1(C)[C@H]([NH2+]Cc2ccc(S(=O)(=O)N3CCOCC3)s2)[C@H]2CCO[C@H]21 ZINC000329289486 532101141 /nfs/dbraw/zinc/10/11/41/532101141.db2.gz QJTQPPPXHOWHIV-FVQBIDKESA-N 1 0 386.539 1.672 10 0 GDAERO [NH3+][C@@H]1CCC[C@H]2CN(c3cnn(-c4ccccn4)c(=O)c3Br)C[C@H]21 ZINC000333506024 532238890 /nfs/dbraw/zinc/23/88/90/532238890.db2.gz IKAGZJDKTJEKTB-YNEHKIRRSA-N 1 0 390.285 1.954 10 0 GDAERO O=C(N[C@@H]1CCCC[NH2+]C1)N1CCNC(=O)[C@H]1c1ccccc1Br ZINC000333885604 532254223 /nfs/dbraw/zinc/25/42/23/532254223.db2.gz XDFFDZRRCRAVCL-IUODEOHRSA-N 1 0 395.301 1.774 10 0 GDAERO O=C(NCC[N@H+]1CCC[C@H](O)C1)c1cc(COc2c(F)cccc2F)on1 ZINC000012430593 221192024 /nfs/dbraw/zinc/19/20/24/221192024.db2.gz SRROSRKKLKLZOQ-LBPRGKRZSA-N 1 0 381.379 1.718 10 0 GDAERO CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2cc(N)n[nH]2)C[N@@H+]1C1CCCCC1 ZINC000095507831 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ZINC000032923505 570934865 /nfs/dbraw/zinc/93/48/65/570934865.db2.gz VOCYLPYVJUIKKU-NRFANRHFSA-N 1 0 383.496 1.871 10 0 GDAERO [NH3+][C@@H]1CC[C@H]2CN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Br)C[C@H]12 ZINC000248593854 645100399 /nfs/dbraw/zinc/10/03/99/645100399.db2.gz HRQNRQBOBFSRLI-PTOFAABTSA-N 1 0 390.259 1.715 10 0 GDAERO [NH3+][C@@H]1CC[C@H]2CN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Br)C[C@@H]12 ZINC000248593853 645100446 /nfs/dbraw/zinc/10/04/46/645100446.db2.gz HRQNRQBOBFSRLI-MKPLZMMCSA-N 1 0 390.259 1.715 10 0 GDAERO Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(C)C[C@H]2CC[N@H+](C)C2)s1 ZINC000329109680 645296835 /nfs/dbraw/zinc/29/68/35/645296835.db2.gz QBDYDIBMZDXYFM-GJZGRUSLSA-N 1 0 385.555 1.620 10 0 GDAERO O=C(NC[C@@H](O)C[NH+]1CCCCC1)C(=O)Nc1c(F)cc(Cl)cc1F ZINC000179813188 530750326 /nfs/dbraw/zinc/75/03/26/530750326.db2.gz DEOWVHJNNSMSHV-LLVKDONJSA-N 1 0 375.803 1.520 10 0 GDAERO C[C@H]([NH2+]C[C@H]1CN(C)CCO1)C(=O)N(C)Cc1ccc(Br)cc1 ZINC000112548906 530882634 /nfs/dbraw/zinc/88/26/34/530882634.db2.gz RAAQYPQYTQWIPC-BBRMVZONSA-N 1 0 384.318 1.716 10 0 GDAERO NS(=O)(=O)c1ccc(OCC[N@H+]2C[C@@H](c3ccsc3)[C@H](CO)C2)cc1 ZINC000188138075 530886295 /nfs/dbraw/zinc/88/62/95/530886295.db2.gz SRGRNZVIEZLIAQ-YOEHRIQHSA-N 1 0 382.507 1.482 10 0 GDAERO Cc1cc(F)c(Br)cc1S(=O)(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000189975857 530922999 /nfs/dbraw/zinc/92/29/99/530922999.db2.gz HXHJRLYPSYQEAP-LLVKDONJSA-N 1 0 395.294 1.848 10 0 GDAERO C[NH+](C)C[C@H]1CN(C(=O)Cc2ccc(I)cc2)CCO1 ZINC000190938979 530940701 /nfs/dbraw/zinc/94/07/01/530940701.db2.gz KHHJNBIZHSKNQP-AWEZNQCLSA-N 1 0 388.249 1.623 10 0 GDAERO CN1CCO[C@H](CNC(=O)c2cc(I)c(F)cc2F)C1 ZINC000121395411 530955468 /nfs/dbraw/zinc/95/54/68/530955468.db2.gz HMPNQUXCSSVPKM-MRVPVSSYSA-N 1 0 396.175 1.630 10 0 GDAERO C[N@H+]1C[C@H]2CN(CC(=O)Nc3ccc(I)cc3)C[C@H]2C1 ZINC000193622111 530991158 /nfs/dbraw/zinc/99/11/58/530991158.db2.gz LLKBCURPBDXLHV-TXEJJXNPSA-N 1 0 385.249 1.723 10 0 GDAERO CS(=O)(=O)N1CCC[N@H+](C[C@H](O)COCc2ccc(Cl)cc2)CC1 ZINC000193722536 530992366 /nfs/dbraw/zinc/99/23/66/530992366.db2.gz UICLQUUEKADLLK-INIZCTEOSA-N 1 0 376.906 1.185 10 0 GDAERO O=S(=O)(c1cccc(I)c1)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000246254148 531065808 /nfs/dbraw/zinc/06/58/08/531065808.db2.gz WROOVZYMGDXLIT-LBPRGKRZSA-N 1 0 392.262 1.760 10 0 GDAERO CCOc1ccc(S(=O)(=O)NC[C@@H]2CN(C)CCO2)cc1Br ZINC000129630317 531052831 /nfs/dbraw/zinc/05/28/31/531052831.db2.gz BEZVMIFTCCVTCA-LLVKDONJSA-N 1 0 393.303 1.457 10 0 GDAERO C[N@@H+]1CC[C@@H](CNC(=O)NCCS(N)(=O)=O)[C@H]1c1ccc(Cl)c(F)c1 ZINC000245687864 531060132 /nfs/dbraw/zinc/06/01/32/531060132.db2.gz LEPGPBKZIPKZLZ-SMDDNHRTSA-N 1 0 392.884 1.060 10 0 GDAERO CC[C@@H]1CN([C@@H](C(N)=O)c2cccc(Br)c2)CC[N@@H+]1C[C@H](C)O ZINC000245761497 531060694 /nfs/dbraw/zinc/06/06/94/531060694.db2.gz IOWYMMOOWAUDDE-APHBMKBZSA-N 1 0 384.318 1.753 10 0 GDAERO C[C@H](O)C[N@@H+]1CCN(C[C@@H](O)COc2ccc(Br)cc2)C[C@@H]1C ZINC000247775735 531076665 /nfs/dbraw/zinc/07/66/65/531076665.db2.gz QMVRYEWNBUGVQF-OFQRWUPVSA-N 1 0 387.318 1.576 10 0 GDAERO O=C(CC[N@@H+]1C[C@@H](c2ccsc2)[C@H](CO)C1)NC(=O)NCC(F)(F)F ZINC000249562743 531087763 /nfs/dbraw/zinc/08/77/63/531087763.db2.gz MBSXIUSKWFNFEU-RYUDHWBXSA-N 1 0 379.404 1.534 10 0 GDAERO CC[C@@H]1CN([C@@H](C(N)=O)c2ccc(Br)cc2)CC[N@@H+]1C[C@H](C)O ZINC000252352746 531090679 /nfs/dbraw/zinc/09/06/79/531090679.db2.gz MJDFMJGWRSDGJG-APHBMKBZSA-N 1 0 384.318 1.753 10 0 GDAERO Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CC[C@@H]([NH3+])C(C)(C)C2)s1 ZINC000261883003 531101123 /nfs/dbraw/zinc/10/11/23/531101123.db2.gz PKTGTEVYRQPPIF-ZIAGYGMSSA-N 1 0 385.555 1.795 10 0 GDAERO O=C(COc1ccc2cc(Br)ccc2c1)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262252006 531113977 /nfs/dbraw/zinc/11/39/77/531113977.db2.gz LPLASTZOYROUOZ-BBRMVZONSA-N 1 0 379.254 1.678 10 0 GDAERO Cc1cc(I)cc(C(=O)NC[C@H]2CN(C)CCO2)c1C ZINC000156331974 531204778 /nfs/dbraw/zinc/20/47/78/531204778.db2.gz SEVJRNSEMSQWDP-ZDUSSCGKSA-N 1 0 388.249 1.968 10 0 GDAERO C[N@@H+]1CCO[C@H]2CCN(c3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)C[C@@H]21 ZINC000408028760 531211548 /nfs/dbraw/zinc/21/15/48/531211548.db2.gz VAFZJMHUVXDGLK-STQMWFEESA-N 1 0 379.404 1.262 10 0 GDAERO CC[n+]1cccc(C(=O)N2c3c(=O)[nH]c(NC(=O)C(C)C)nc3N[C@H](C)[C@H]2C)c1 ZINC000005130507 136194510 /nfs/dbraw/zinc/19/45/10/136194510.db2.gz ITFCYTHWCDZMGR-CHWSQXEVSA-O 1 0 399.475 1.521 10 0 GDAERO CC(C)OCCCN(CC(=O)N1CC[NH2+]CC1)C(=O)c1cccc(N(C)C)c1 ZINC000033032656 221767227 /nfs/dbraw/zinc/76/72/27/221767227.db2.gz YDBWTATYQSUORD-UHFFFAOYSA-N 1 0 390.528 1.442 10 0 GDAERO Cn1c(=O)cc(N2CCC[C@@H]([NH3+])C2)n(Cc2cc(Cl)ccc2Cl)c1=O ZINC000066102414 222137404 /nfs/dbraw/zinc/13/74/04/222137404.db2.gz SIOPCTQIGVRHCI-CYBMUJFWSA-N 1 0 383.279 1.830 10 0 GDAERO COCC[N@@H+]1CCC[C@H]1CNC(=O)c1cc(-c2ccc(O)cc2)c(C)[nH]c1=O ZINC000095964030 222366254 /nfs/dbraw/zinc/36/62/54/222366254.db2.gz YCCZGXKCXVIIOU-INIZCTEOSA-N 1 0 385.464 1.897 10 0 GDAERO CC(C)(C)OC(=O)N1CC(n2nnc(C[NH3+])c2I)C1 ZINC000675051168 570898379 /nfs/dbraw/zinc/89/83/79/570898379.db2.gz CAFJSZVIPIXKSJ-UHFFFAOYSA-N 1 0 379.202 1.133 10 0 GDAERO CC[N@@H+]1CCC[C@@H]1CN(C)S(=O)(=O)c1ccc(F)c(C(=O)OC)c1F ZINC000177726329 644920889 /nfs/dbraw/zinc/92/08/89/644920889.db2.gz YQHCQWDQYAWGKG-LLVKDONJSA-N 1 0 376.425 1.856 10 0 GDAERO O=C(c1nn2c(c1Br)OCCC2)N(C(=O)[C@@H]1CCC[NH2+]C1)C1CC1 ZINC000223790970 645074806 /nfs/dbraw/zinc/07/48/06/645074806.db2.gz IXVDNZSDEZOAMQ-SNVBAGLBSA-N 1 0 397.273 1.559 10 0 GDAERO CS(=O)(=O)CC[C@H]([NH3+])C(=O)Nc1nc(-c2c(F)cccc2F)cs1 ZINC000237340784 645085422 /nfs/dbraw/zinc/08/54/22/645085422.db2.gz VQGXRAZWNZDQRY-JTQLQIEISA-N 1 0 375.422 1.789 10 0 GDAERO O=C(NC[C@H](O)C[NH+]1CCCCC1)C(=O)Nc1ccccc1Br ZINC000041642836 530623404 /nfs/dbraw/zinc/62/34/04/530623404.db2.gz BKHMIHOCSIDARG-LBPRGKRZSA-N 1 0 384.274 1.351 10 0 GDAERO C[C@H]([NH2+][C@@H](C)c1ccc(S(N)(=O)=O)cc1)C(=O)NCCc1cccs1 ZINC000172866347 530618502 /nfs/dbraw/zinc/61/85/02/530618502.db2.gz NTWOJLAERFCLNR-STQMWFEESA-N 1 0 381.523 1.794 10 0 GDAERO O[C@H](COc1cccc(Br)c1)CN1CC[NH+](C2CCOCC2)CC1 ZINC000175495729 530666194 /nfs/dbraw/zinc/66/61/94/530666194.db2.gz QHPRGXGKGFNUHD-KRWDZBQOSA-N 1 0 399.329 1.985 10 0 GDAERO Cc1ccc(Br)cc1NC(=O)C(=O)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000177675521 530708579 /nfs/dbraw/zinc/70/85/79/530708579.db2.gz FKCALOGAKCWLIY-ZDUSSCGKSA-N 1 0 384.274 1.485 10 0 GDAERO O=C(c1cc2c(cc1Br)NC(=O)CO2)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000183431453 530814998 /nfs/dbraw/zinc/81/49/98/530814998.db2.gz BJASLHKRBYLANF-SNVBAGLBSA-N 1 0 380.242 1.700 10 0 GDAERO CC[NH+](CC)[C@@H](C)CNC(=O)CCNS(=O)(=O)c1cccc(Cl)c1 ZINC000109111898 530861408 /nfs/dbraw/zinc/86/14/08/530861408.db2.gz SLTAFMLCKVVPDT-ZDUSSCGKSA-N 1 0 375.922 1.855 10 0 GDAERO C[NH+](C)C[C@H]1CN(C(=O)COc2ccc(Br)cc2F)CCO1 ZINC000116786715 530907071 /nfs/dbraw/zinc/90/70/71/530907071.db2.gz PORDWIKUUVKPHM-LBPRGKRZSA-N 1 0 375.238 1.756 10 0 GDAERO C[NH+](C)C[C@H]1CN(C(=O)c2cc(I)ccc2O)CCO1 ZINC000116977974 530910180 /nfs/dbraw/zinc/91/01/80/530910180.db2.gz BBYLKFDBTKFHLK-NSHDSACASA-N 1 0 390.221 1.399 10 0 GDAERO C[C@H]([NH2+][C@H]1CCc2ncnn2C1)C(=O)N(C)Cc1ccc(Br)cc1 ZINC000112550488 530882578 /nfs/dbraw/zinc/88/25/78/530882578.db2.gz KZUZTNVJWNPFQX-WFASDCNBSA-N 1 0 392.301 1.992 10 0 GDAERO C[NH+](C)C[C@H]1CN(C(=O)Cc2cc3c(cc2Br)OCCO3)CCO1 ZINC000116988878 530911030 /nfs/dbraw/zinc/91/10/30/530911030.db2.gz UOHDMRSEVWGMMJ-ZDUSSCGKSA-N 1 0 399.285 1.552 10 0 GDAERO C[NH+](C)C[C@@H]1CN(C(=O)Cc2cc3c(cc2Br)OCCO3)CCO1 ZINC000116988876 530911108 /nfs/dbraw/zinc/91/11/08/530911108.db2.gz UOHDMRSEVWGMMJ-CYBMUJFWSA-N 1 0 399.285 1.552 10 0 GDAERO CC(C)N1C(=S)N=NC1[C@H]1CCCN(S(=O)(=O)CC[NH+]2CCCC2)C1 ZINC000189633108 530917818 /nfs/dbraw/zinc/91/78/18/530917818.db2.gz GSFAJWVHRLMUJF-AWEZNQCLSA-N 1 0 387.575 1.753 10 0 GDAERO CC[N@@H+]1CCC[C@@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)s2)C1 ZINC000194652188 531007730 /nfs/dbraw/zinc/00/77/30/531007730.db2.gz BPUJTFCIZPSMGI-CABCVRRESA-N 1 0 385.555 1.810 10 0 GDAERO O=C(COc1ccc(I)cc1)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000195310883 531020453 /nfs/dbraw/zinc/02/04/53/531020453.db2.gz YXYROQHFPPITIM-ZDUSSCGKSA-N 1 0 386.233 1.977 10 0 GDAERO CC[N@@H+]1CCC[C@@H]1CN(C)C(=O)[C@H]1CCCN1S(=O)(=O)c1cccs1 ZINC000245431276 531057386 /nfs/dbraw/zinc/05/73/86/531057386.db2.gz MVMPVUNSGWLLCU-HUUCEWRRSA-N 1 0 385.555 1.844 10 0 GDAERO C[N@@H+]1CC[C@H]2[C@@H](CCCN2C(=O)CNC(=O)c2ccc(Br)o2)C1 ZINC000248581931 531079821 /nfs/dbraw/zinc/07/98/21/531079821.db2.gz SRWWGRUBKQSSOE-RYUDHWBXSA-N 1 0 384.274 1.715 10 0 GDAERO CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)c1cc(S(N)(=O)=O)cc(Cl)c1F ZINC000132815381 531084462 /nfs/dbraw/zinc/08/44/62/531084462.db2.gz PNSDFORQBHDSJZ-GHMZBOCLSA-N 1 0 389.880 1.825 10 0 GDAERO O=C(CCOc1ccc(Cl)cc1Br)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262156510 531109980 /nfs/dbraw/zinc/10/99/80/531109980.db2.gz ICMKKCPTFIKQTA-CABZTGNLSA-N 1 0 377.666 1.568 10 0 GDAERO COc1ccc(Br)cc1C(=O)CCC(=O)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000262229163 531113171 /nfs/dbraw/zinc/11/31/71/531113171.db2.gz KDKTUXGHOOHBHD-IINYFYTJSA-N 1 0 385.258 1.117 10 0 GDAERO O=C(NC[C@@H]1C[NH2+]C[C@H]1O)c1cc(COc2c(Cl)cccc2Cl)on1 ZINC000262321332 531116593 /nfs/dbraw/zinc/11/65/93/531116593.db2.gz RJRSXIVBJGQILX-LKFCYVNXSA-N 1 0 386.235 1.871 10 0 GDAERO CCC[C@@H](C(=O)N1CCC(N(CC(F)(F)F)S(C)(=O)=O)CC1)[NH+](C)C ZINC000157199069 531206183 /nfs/dbraw/zinc/20/61/83/531206183.db2.gz WHRPAPNJQCHGMN-ZDUSSCGKSA-N 1 0 387.468 1.532 10 0 GDAERO CCCS(=O)(=O)N1CCC[C@@H]1C(=O)N1C[C@H](SC)[C@@H]([NH+]2CCCC2)C1 ZINC000329787990 532109182 /nfs/dbraw/zinc/10/91/82/532109182.db2.gz ROERGSGFYCHDCY-PMPSAXMXSA-N 1 0 389.587 1.229 10 0 GDAERO O=C(Nc1nnc2ccc(Br)cn21)N1CCC[C@@H]([C@H]2CC[NH2+]C2)C1 ZINC000333375405 532230813 /nfs/dbraw/zinc/23/08/13/532230813.db2.gz VPKOOEJXBPGBGO-NWDGAFQWSA-N 1 0 393.289 2.345 10 0 GDAERO [NH3+]C[C@@H]1CCCN1C(=O)Nc1cc(N2CCOCC2)c(Br)cn1 ZINC000333351498 532230958 /nfs/dbraw/zinc/23/09/58/532230958.db2.gz RNCDCPLBTDTAAN-NSHDSACASA-N 1 0 384.278 1.636 10 0 GDAERO CC(C)[N@@H+]1C[C@@H](C)[C@@H](NC(=O)Nc2nnc3ccc(Br)cn32)C1 ZINC000333632829 532243198 /nfs/dbraw/zinc/24/31/98/532243198.db2.gz HSWJRWUEUMAQQD-PWSUYJOCSA-N 1 0 381.278 2.342 10 0 GDAERO C[C@H](Cn1cc(Br)cn1)[NH2+][C@@H]1CCC(=O)N[C@H]1c1cnn(C)c1 ZINC000275541799 532299438 /nfs/dbraw/zinc/29/94/38/532299438.db2.gz MSEOEMBDSMEZBD-YVLXSGLVSA-N 1 0 381.278 1.377 10 0 GDAERO CC[NH+](CC)C(C)(C)CNC(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 ZINC000012020817 221143879 /nfs/dbraw/zinc/14/38/79/221143879.db2.gz UYXCOQWFKYJLEW-UHFFFAOYSA-N 1 0 381.498 1.603 10 0 GDAERO CCn1ccnc1CN(C)C(=O)C[C@H]1C(=O)NCC[N@H+]1CC1CCCCC1 ZINC000012304804 221177782 /nfs/dbraw/zinc/17/77/82/221177782.db2.gz XFKJWKHAZVXNFG-KRWDZBQOSA-N 1 0 375.517 1.632 10 0 GDAERO COc1ccc(C[NH2+][C@@H]2[C@@H](c3ccc(C(F)(F)F)nc3)C[C@@H](O)[C@H]2O)cn1 ZINC000072321893 222226156 /nfs/dbraw/zinc/22/61/56/222226156.db2.gz LNKOLBJVWCOSOU-BQGCOEIASA-N 1 0 383.370 1.872 10 0 GDAERO CC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCC3CCCCC3)co2)CC1 ZINC000034677483 570294055 /nfs/dbraw/zinc/29/40/55/570294055.db2.gz VDMCDZJRYDMQQW-QGZVFWFLSA-N 1 0 378.517 1.873 10 0 GDAERO CC[C@H]1CN(Cn2nc(N3CCOCC3)sc2=S)CC[N@@H+]1CCOC ZINC000117324204 644650716 /nfs/dbraw/zinc/65/07/16/644650716.db2.gz IOJFIEQCJVQTEC-AWEZNQCLSA-N 1 0 387.575 1.511 10 0 GDAERO [NH3+]C[C@H]1CCC[C@@H]1NS(=O)(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1 ZINC000193289974 645047876 /nfs/dbraw/zinc/04/78/76/645047876.db2.gz GJIQWMQFZKMCAH-SKDRFNHKSA-N 1 0 386.417 1.386 10 0 GDAERO C[C@@H]1[NH2+]CCC[C@H]1NS(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000193459187 645052565 /nfs/dbraw/zinc/05/25/65/645052565.db2.gz BICYLOFYRALYBW-GZMMTYOYSA-N 1 0 378.248 1.776 10 0 GDAERO CO[C@@H]1CN(S(=O)(=O)c2cc(Br)sc2C)[C@@](C)(C[NH3+])C1 ZINC000630365715 653206811 /nfs/dbraw/zinc/20/68/11/653206811.db2.gz SKSLZDAOZHMDLI-JOYOIKCWSA-N 1 0 383.333 1.946 10 0 GDAERO Cn1ncc(Br)c1C[NH2+]C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O ZINC000702784714 654832679 /nfs/dbraw/zinc/83/26/79/654832679.db2.gz QPELHEJPNVEYND-MFKMUULPSA-N 1 0 389.294 1.500 10 0 GDAERO CC[NH+](CC)[C@@H](C)CNC(=O)NCCNS(=O)(=O)c1ccc(C)s1 ZINC000159101589 530539764 /nfs/dbraw/zinc/53/97/64/530539764.db2.gz JSTVSPATXOWJHS-LBPRGKRZSA-N 1 0 376.548 1.364 10 0 GDAERO COCc1c(Br)cccc1NC(=O)C(=O)N1CC[C@H]([NH+](C)C)C1 ZINC000170843850 530589776 /nfs/dbraw/zinc/58/97/76/530589776.db2.gz QTEFLILNOPILKK-NSHDSACASA-N 1 0 384.274 1.697 10 0 GDAERO CCOCC[NH+]1CCN(C[C@@H](O)COc2cccc(Br)c2)CC1 ZINC000170938603 530591559 /nfs/dbraw/zinc/59/15/59/530591559.db2.gz NPOISNLIKCPNJR-MRXNPFEDSA-N 1 0 387.318 1.843 10 0 GDAERO CN1CCO[C@H](CNC(=O)CNC(=O)c2sc3ccccc3c2Cl)C1 ZINC000171288787 530596925 /nfs/dbraw/zinc/59/69/25/530596925.db2.gz MYCXIZDYMZSGLN-LLVKDONJSA-N 1 0 381.885 1.731 10 0 GDAERO O=C(NC[C@H](O)C[NH+]1CCCCC1)C(=O)Nc1cccc(Br)c1 ZINC000041642840 530623234 /nfs/dbraw/zinc/62/32/34/530623234.db2.gz RIHRNTJYFMPDIQ-AWEZNQCLSA-N 1 0 384.274 1.351 10 0 GDAERO O=C(NCCc1nc(C(F)(F)F)cs1)NC[C@H](O)C[NH+]1CCCCC1 ZINC000173553001 530632593 /nfs/dbraw/zinc/63/25/93/530632593.db2.gz GHGLCPIXVZGAGC-NSHDSACASA-N 1 0 380.436 1.850 10 0 GDAERO CC[C@@H](CO)[NH+]1CCN(C[C@@H](O)COc2cccc(Br)c2)CC1 ZINC000174139043 530644037 /nfs/dbraw/zinc/64/40/37/530644037.db2.gz UYCLYHAUURCACN-JKSUJKDBSA-N 1 0 387.318 1.577 10 0 GDAERO C[NH+]1CCN([C@@H]2CCCCN(S(=O)(=O)Cc3ccc(Cl)nc3)C2)CC1 ZINC000179675088 530747096 /nfs/dbraw/zinc/74/70/96/530747096.db2.gz YZKGGOMTAOIZEV-MRXNPFEDSA-N 1 0 386.949 1.667 10 0 GDAERO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1ccc(OCC(F)(F)F)nc1 ZINC000182878370 530806644 /nfs/dbraw/zinc/80/66/44/530806644.db2.gz QDRWPNSAMDULSX-NWDGAFQWSA-N 1 0 379.404 1.880 10 0 GDAERO C[C@@H]1C[NH+](CC2CCN(S(=O)(=O)c3ncn(C)c3Cl)CC2)C[C@@H](C)O1 ZINC000102661024 530828970 /nfs/dbraw/zinc/82/89/70/530828970.db2.gz XPXVSPZVIASZRZ-CHWSQXEVSA-N 1 0 390.937 1.583 10 0 GDAERO COCC[N@@H+]1CCN(C[C@H](O)COc2ccc(Br)cc2)C[C@@H]1C ZINC000106108759 530846783 /nfs/dbraw/zinc/84/67/83/530846783.db2.gz BURHWTYRIWYJAJ-HOCLYGCPSA-N 1 0 387.318 1.841 10 0 GDAERO C[NH+](C)C[C@@H]1CN(C(=O)CNC(=O)c2ccc(Br)s2)CCO1 ZINC000116978201 530910150 /nfs/dbraw/zinc/91/01/50/530910150.db2.gz KQEHCZYUHQWUSJ-SNVBAGLBSA-N 1 0 390.303 1.029 10 0 GDAERO C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1C[C@H]2CCC[N@@H+]2C[C@H]1C ZINC000113226630 530887611 /nfs/dbraw/zinc/88/76/11/530887611.db2.gz YXHJLNLXDQIWCT-VNHYZAJKSA-N 1 0 385.917 1.702 10 0 GDAERO C[C@@H](C[N@@H+]1CCC[C@H](N(C)CC(=O)OC(C)(C)C)CC1)CS(C)(=O)=O ZINC000190514569 530931552 /nfs/dbraw/zinc/93/15/52/530931552.db2.gz XHNDEPJGHQUVMQ-HOTGVXAUSA-N 1 0 376.563 1.795 10 0 GDAERO C[NH+](C)[C@@H]1CCN(C(=O)C(=O)Nc2cc(F)c(Br)cc2F)C1 ZINC000122871210 530977556 /nfs/dbraw/zinc/97/75/56/530977556.db2.gz IDWFZTFIRZTVDA-MRVPVSSYSA-N 1 0 376.201 1.828 10 0 GDAERO CC(C)[N@@H+]1C[C@H](C)[C@H](NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000247388036 531074660 /nfs/dbraw/zinc/07/46/60/531074660.db2.gz QEKWTJSHMSGROV-HEHGZKQESA-N 1 0 387.933 1.852 10 0 GDAERO CC(C)[N@@H+]1C[C@@H](C)[C@H](NC(=O)CNS(=O)(=O)c2ccc(Cl)s2)C1 ZINC000247495340 531074947 /nfs/dbraw/zinc/07/49/47/531074947.db2.gz XELIVKFBXKTQLE-GHMZBOCLSA-N 1 0 379.935 1.525 10 0 GDAERO [NH3+]C[C@H]1CCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1 ZINC000261988824 531104237 /nfs/dbraw/zinc/10/42/37/531104237.db2.gz QUVCOYAAQDYVPE-ZWNOBZJWSA-N 1 0 379.404 1.841 10 0 GDAERO C[C@H](O)C[N@@H+]1CCN(C(=O)NCc2ccc(O)c(Br)c2)C[C@H]1C ZINC000248667878 531080509 /nfs/dbraw/zinc/08/05/09/531080509.db2.gz XHGWVVZKFSPTBA-NEPJUHHUSA-N 1 0 386.290 1.751 10 0 GDAERO [NH3+][C@@H]1CC[C@H]2CN(S(=O)(=O)c3ccc(S(=O)(=O)C(F)(F)F)cc3)C[C@H]12 ZINC000249544927 531087629 /nfs/dbraw/zinc/08/76/29/531087629.db2.gz JZUWXOYWZWUMJA-TVYUQYBPSA-N 1 0 398.428 1.338 10 0 GDAERO CC[C@H]1CN(C(=O)c2cc(Br)c(C)[nH]c2=O)CC[N@@H+]1C[C@H](C)O ZINC000249542194 531087844 /nfs/dbraw/zinc/08/78/44/531087844.db2.gz FGOMQCZGZSAECT-JQWIXIFHSA-N 1 0 386.290 1.775 10 0 GDAERO O=C(NC1CC1)[C@@H]1CCC[N@H+]1C[C@@H](O)COc1cccc(Br)c1 ZINC000249746666 531089008 /nfs/dbraw/zinc/08/90/08/531089008.db2.gz NBKAGJRBTMRVQC-ZBFHGGJFSA-N 1 0 383.286 1.932 10 0 GDAERO COc1ccc(Br)cc1C(=O)CCC(=O)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262229172 531113176 /nfs/dbraw/zinc/11/31/76/531113176.db2.gz KDKTUXGHOOHBHD-YGRLFVJLSA-N 1 0 385.258 1.117 10 0 GDAERO O=C(NC[C@H]1C[NH2+]C[C@H]1O)c1cc(Br)sc1Br ZINC000262350099 531117524 /nfs/dbraw/zinc/11/75/24/531117524.db2.gz UIYDKDGNJFFCEX-IYSWYEEDSA-N 1 0 384.093 1.583 10 0 GDAERO CC(C)C[C@H](C[NH+](C)C)NC(=O)CNS(=O)(=O)c1ccc(Cl)s1 ZINC000153992650 531175537 /nfs/dbraw/zinc/17/55/37/531175537.db2.gz PZJFCXUOJRZINK-LLVKDONJSA-N 1 0 381.951 1.772 10 0 GDAERO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1F ZINC000408151529 531222221 /nfs/dbraw/zinc/22/22/21/531222221.db2.gz RARATUUPSLMSMB-WCQYABFASA-N 1 0 391.490 1.054 10 0 GDAERO CCCS(=O)(=O)N1CCC[C@@H]1C(=O)N1C[C@@H]([NH+]2CCCC2)[C@@H](SC)C1 ZINC000329787988 532109452 /nfs/dbraw/zinc/10/94/52/532109452.db2.gz 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CC[NH+](CC)C(C)(C)CNC(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1 ZINC000012026148 221143461 /nfs/dbraw/zinc/14/34/61/221143461.db2.gz STQCIOIEUMFZCW-UHFFFAOYSA-N 1 0 381.498 1.603 10 0 GDAERO CC(C)CN1CCNC(=O)[C@H]1CC(=O)N1CCC(CC[NH+]2CCCC2)CC1 ZINC000012594332 221213492 /nfs/dbraw/zinc/21/34/92/221213492.db2.gz YCCQIZOVLUWNRR-LJQANCHMSA-N 1 0 378.561 1.557 10 0 GDAERO CCC[NH+]1CCN(CCNC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)CC1 ZINC000064761419 222081690 /nfs/dbraw/zinc/08/16/90/222081690.db2.gz SCLAPVHINFKPPW-FQEVSTJZSA-N 1 0 386.540 1.221 10 0 GDAERO COc1cccc(CC(=O)N2CCC3(CC2)NC(=O)[C@H]2C[N@H+](CC(C)C)C[C@H]23)c1 ZINC000096087663 222378726 /nfs/dbraw/zinc/37/87/26/222378726.db2.gz JGUQBTGVPHPURS-VQTJNVASSA-N 1 0 399.535 1.933 10 0 GDAERO COCCN1C(=O)C[C@@H](C[NH2+]Cc2nc3ccccc3n2C)[C@@H]1c1cnn(C)c1 ZINC000275380846 570691854 /nfs/dbraw/zinc/69/18/54/570691854.db2.gz YQHAAOPRDLFBEL-YCRPNKLZSA-N 1 0 396.495 1.633 10 0 GDAERO CC[N@@H+]1CCC[C@@H](CN(C)CC(=O)Nc2cc(C)nn2C)[C@@H]1c1cnn(C)c1 ZINC000583622984 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389.294 1.500 10 0 GDAERO CC(C)(C)OC(=O)N1CCC[C@@H](C[NH2+]C[C@@H]2CCN(S(C)(=O)=O)C2)C1 ZINC000709839515 654834595 /nfs/dbraw/zinc/83/45/95/654834595.db2.gz KARBURITTSVJRK-GJZGRUSLSA-N 1 0 375.535 1.505 10 0 GDAERO CO[C@]1(C[NH2+][C@@H](C)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)CCS(=O)(=O)C1 ZINC000721257988 654838305 /nfs/dbraw/zinc/83/83/05/654838305.db2.gz FSLJGPVYFPLHRW-VBQJREDUSA-N 1 0 376.519 1.425 10 0 GDAERO Cc1cc(NC(=O)C(=O)N2CCO[C@@H](C[NH+](C)C)C2)ccc1Br ZINC000177677813 530708300 /nfs/dbraw/zinc/70/83/00/530708300.db2.gz MWNQXSMOVBQFHZ-ZDUSSCGKSA-N 1 0 384.274 1.485 10 0 GDAERO COc1cc(C)c(Br)cc1NC(=O)C(=O)N1CC[C@H]([NH+](C)C)C1 ZINC000184662281 530830567 /nfs/dbraw/zinc/83/05/67/530830567.db2.gz KIEPKTMHHILJAQ-NSHDSACASA-N 1 0 384.274 1.867 10 0 GDAERO COCCN(C(=O)C[NH2+][C@@H](C)c1ccc(Cl)s1)[C@@H]1CCS(=O)(=O)C1 ZINC000182992526 530808629 /nfs/dbraw/zinc/80/86/29/530808629.db2.gz NROFIBWKOLJUQI-NWDGAFQWSA-N 1 0 394.946 1.714 10 0 GDAERO CC[C@H](O)CN1CCN(C(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)CC1 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375.560 1.962 10 0 GDAERO C[C@@H](NC(=O)c1ccc(Br)s1)C(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000195335751 531021405 /nfs/dbraw/zinc/02/14/05/531021405.db2.gz JLKNRZDSZLNCNP-GHMZBOCLSA-N 1 0 386.315 1.936 10 0 GDAERO C[C@H](O)C[N@@H+]1CCN([C@H]2CCN(c3cccc(Br)c3)C2=O)C[C@H]1C ZINC000249383168 531086165 /nfs/dbraw/zinc/08/61/65/531086165.db2.gz VVCCQGOQYURTIP-KEYYUXOJSA-N 1 0 396.329 1.941 10 0 GDAERO Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CC[C@H]([NH3+])C(C)(C)C2)s1 ZINC000261883001 531101567 /nfs/dbraw/zinc/10/15/67/531101567.db2.gz PKTGTEVYRQPPIF-KGLIPLIRSA-N 1 0 385.555 1.795 10 0 GDAERO CC[C@@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)c1nc2ncc(Br)cn2n1 ZINC000246973564 531070862 /nfs/dbraw/zinc/07/08/62/531070862.db2.gz NROXMFFLVSQSBS-NEPJUHHUSA-N 1 0 379.262 1.586 10 0 GDAERO Cc1c(C(=O)NC[C@@H]2C[NH2+]C[C@H]2O)cnn1-c1ccc(Br)cc1 ZINC000262076827 531107057 /nfs/dbraw/zinc/10/70/57/531107057.db2.gz CCCMVFNJYUBYIT-XHDPSFHLSA-N 1 0 379.258 1.253 10 0 GDAERO COc1cc(CNC[C@@H]2C[NH2+]C[C@H]2O)cc(Br)c1OC(F)F 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XGLDXXVOVJVEBP-CYBMUJFWSA-N 1 0 398.305 1.849 10 0 GDAERO C[N@@H+]1CC[C@H]2OCCN(C(=O)c3cc(Br)cc4nc[nH]c43)[C@H]2C1 ZINC000284999557 532017367 /nfs/dbraw/zinc/01/73/67/532017367.db2.gz NCYMGZZOHYTDGU-UONOGXRCSA-N 1 0 379.258 1.871 10 0 GDAERO O=C(c1[nH]nc(C2CC2)c1Br)N1CC2(CC[NH2+]CC2)[C@@H]2COC[C@@H]21 ZINC000333326854 532229951 /nfs/dbraw/zinc/22/99/51/532229951.db2.gz VLHBWNYDCTYIQB-NEPJUHHUSA-N 1 0 395.301 1.890 10 0 GDAERO COc1ccccc1C[NH2+]C[C@H]1O[C@H](Cc2cc(CN(C)C)on2)CC[C@@H]1O ZINC000077262461 212134611 /nfs/dbraw/zinc/13/46/11/212134611.db2.gz AXGGZMJOYDMSNW-HFSMHLIXSA-N 1 0 389.496 1.986 10 0 GDAERO Cc1ccccc1CN1CCC([NH+]2CCC(C(=O)N3CCNC(=O)C3)CC2)CC1 ZINC000014968486 221321754 /nfs/dbraw/zinc/32/17/54/221321754.db2.gz ZYUGPDKFCSVJIL-UHFFFAOYSA-N 1 0 398.551 1.630 10 0 GDAERO O=C(NCC[N@@H+]1CCc2ccccc2C1)[C@H]1CC(=O)N(Cc2ccncc2)C1 ZINC000065375453 222126778 /nfs/dbraw/zinc/12/67/78/222126778.db2.gz WARRNWJNUZCZGP-FQEVSTJZSA-N 1 0 378.476 1.605 10 0 GDAERO Nc1nc2c(s1)C[N@H+](C[C@@]1(O)CCCN(CCc3ccccc3)C1=O)CC2 ZINC000067723261 222155513 /nfs/dbraw/zinc/15/55/13/222155513.db2.gz YXLAHLRWBZNMTI-FQEVSTJZSA-N 1 0 386.521 1.680 10 0 GDAERO COCCN(C)c1cnn([C@H]2CCC[N@H+](C[C@H](O)c3ccccc3)C2)c(=O)c1 ZINC000583619588 570800645 /nfs/dbraw/zinc/80/06/45/570800645.db2.gz YOLUBIKLQHUYEA-ICSRJNTNSA-N 1 0 386.496 1.696 10 0 GDAERO COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCC[C@H]2C[NH3+])c1 ZINC000124727274 644709471 /nfs/dbraw/zinc/70/94/71/644709471.db2.gz MMNUWYVFKMGBHL-JTQLQIEISA-N 1 0 377.260 1.348 10 0 GDAERO C[C@H](CCC[NH+](C)C)NC(=O)c1cnc(-n2cnnc2)c(Br)c1 ZINC000223073286 645074158 /nfs/dbraw/zinc/07/41/58/645074158.db2.gz SWPLOJKDIBYNFQ-LLVKDONJSA-N 1 0 381.278 1.885 10 0 GDAERO CS(=O)(=O)CC[C@@H]([NH3+])C(=O)NCc1cc(Cl)ccc1Br ZINC000646391721 653610066 /nfs/dbraw/zinc/61/00/66/653610066.db2.gz MHQWXSSIEHLSPM-LLVKDONJSA-N 1 0 383.695 1.481 10 0 GDAERO O=C(NC[C@H]1C[NH2+]C[C@@H]1O)c1ccc(Br)cc1Br ZINC000647038644 653619148 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biogenic,in-vitro GDAERO O=C(N[C@@H]1CCCC[NH2+]C1)N1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000333855044 532252239 /nfs/dbraw/zinc/25/22/39/532252239.db2.gz QSWRAOMDPCNWAR-CQSZACIVSA-N 1 0 386.543 1.343 10 0 GDAERO O=C(c1csc(I)c1)N1CC[C@@H]2OCC[NH2+][C@H]2C1 ZINC000404114188 532306291 /nfs/dbraw/zinc/30/62/91/532306291.db2.gz BSOZBWHNIRWBEN-UWVGGRQHSA-N 1 0 378.235 1.556 10 0 GDAERO O=C(c1ccc(F)cc1I)N1CC[C@H]2OCC[NH2+][C@@H]2C1 ZINC000404260435 532306301 /nfs/dbraw/zinc/30/63/01/532306301.db2.gz OCJQHHOGOPQSAH-CHWSQXEVSA-N 1 0 390.196 1.633 10 0 GDAERO COCCN1C(=O)C[C@@H](C[NH2+][C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)[C@@H]1c1cnn(C)c1 ZINC000328634243 212087766 /nfs/dbraw/zinc/08/77/66/212087766.db2.gz TWKHGAPNPWKDPD-PKEBMLEUSA-N 1 0 376.501 1.359 10 0 GDAERO COc1cc(CNCC[NH2+]CCO)ccc1Oc1nnnn1-c1ccccc1 ZINC000022937081 570338897 /nfs/dbraw/zinc/33/88/97/570338897.db2.gz GQUYEFNMQJGHPW-UHFFFAOYSA-N 1 0 384.440 1.135 10 0 GDAERO Cc1ccc(C(=O)N2CCC[C@@H](n3ncc(N4CC[NH+](C)CC4)cc3=O)C2)n1C ZINC000583620174 570800805 /nfs/dbraw/zinc/80/08/05/570800805.db2.gz NAXHTSNPQVPBSZ-QGZVFWFLSA-N 1 0 398.511 1.119 10 0 GDAERO CN(CC[NH3+])S(=O)(=O)c1cc(Br)sc1Br ZINC000054417873 644457667 /nfs/dbraw/zinc/45/76/67/644457667.db2.gz JVXYJFWHAZZBBS-UHFFFAOYSA-N 1 0 378.111 1.852 10 0 GDAERO COC(=O)c1cc(S(=O)(=O)N[C@H]2CCC[NH2+][C@@H]2C)c(Br)o1 ZINC000193454622 645052053 /nfs/dbraw/zinc/05/20/53/645052053.db2.gz ALJSCSNGTNZBLF-SFYZADRCSA-N 1 0 381.248 1.248 10 0 GDAERO C[C@@H]([NH2+]CCS(=O)(=O)N1CCCC1)[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000721852807 654839900 /nfs/dbraw/zinc/83/99/00/654839900.db2.gz JYZOCULXLFMHHW-CABCVRRESA-N 1 0 375.535 1.647 10 0 GDAERO