smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1CC[NH+](CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)CC1 ZINC000015731041 531567611 /nfs/dbraw/zinc/56/76/11/531567611.db2.gz MDAWDKQXWULXBD-UHFFFAOYSA-N 1 0 383.539 2.131 10 0 GEAERO O[C@H](CN1CCCN(c2cccnn2)CC1)c1ccccc1Br ZINC000152928581 531580003 /nfs/dbraw/zinc/58/00/03/531580003.db2.gz KUIWJMYNHFCBQP-MRXNPFEDSA-N 1 0 377.286 2.485 10 0 GEAERO CC[NH+](CC)[C@@H](C)CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl ZINC000040652742 531661522 /nfs/dbraw/zinc/66/15/22/531661522.db2.gz GSEQPEGIFSPHCN-LBPRGKRZSA-N 1 0 375.922 2.050 10 0 GEAERO Cc1cc(I)ccc1NC(=O)CN1CCCC[C@@H]1C[NH3+] ZINC000044557170 531682476 /nfs/dbraw/zinc/68/24/76/531682476.db2.gz OTTFCFDLUAYOBF-CYBMUJFWSA-N 1 0 387.265 2.351 10 0 GEAERO CC(C)[N@H+]1C[C@H](NC(=O)CNC(=O)c2cccc(Br)c2)[C@@H](C)C1 ZINC000155407562 531682576 /nfs/dbraw/zinc/68/25/76/531682576.db2.gz LPDNXTMJBAKJJR-WFASDCNBSA-N 1 0 382.302 2.024 10 0 GEAERO O=C(NCCc1ccc(Br)s1)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000049175396 531733205 /nfs/dbraw/zinc/73/32/05/531733205.db2.gz NATXQFRPSGMZLO-GFCCVEGCSA-N 1 0 390.347 2.199 10 0 GEAERO Cc1nc(C[C@H]2CCCN(CC(=O)Nc3ccc(Br)cn3)C2)no1 ZINC000171405326 531906040 /nfs/dbraw/zinc/90/60/40/531906040.db2.gz QPBKXTGHYGOZQK-GFCCVEGCSA-N 1 0 394.273 2.429 10 0 GEAERO COc1cc(Br)c(CNC(=O)N2CC[N@@H+]3CCC[C@@H]3C2)cc1OC ZINC000171906789 531924664 /nfs/dbraw/zinc/92/46/64/531924664.db2.gz LXCMROREPZRYJE-CYBMUJFWSA-N 1 0 398.301 2.456 10 0 GEAERO Cn1cc([C@@H]2CC[N@H+](C[C@H](O)COc3cccc(Br)c3)C2)cn1 ZINC000172056688 531932666 /nfs/dbraw/zinc/93/26/66/531932666.db2.gz ACNHOMSKYADUBS-CJNGLKHVSA-N 1 0 380.286 2.412 10 0 GEAERO C[NH+](C)C[C@@H]1CN(Cc2nc(Cc3cccc(Br)c3)no2)CCO1 ZINC000109133090 531942965 /nfs/dbraw/zinc/94/29/65/531942965.db2.gz PXFFSDSTIOTOIZ-OAHLLOKOSA-N 1 0 395.301 2.185 10 0 GEAERO C[NH+](C)C[C@@H]1CN(C(=O)NCC2(c3ccccc3Br)CC2)CCO1 ZINC000121094307 532013193 /nfs/dbraw/zinc/01/31/93/532013193.db2.gz PUTYLVRVRCTDDH-CQSZACIVSA-N 1 0 396.329 2.453 10 0 GEAERO COc1ccc(Br)cc1S(=O)(=O)N[C@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000173884078 532040675 /nfs/dbraw/zinc/04/06/75/532040675.db2.gz JPRIMJZQKRNMLZ-AAEUAGOBSA-N 1 0 391.331 2.465 10 0 GEAERO CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C[N@@H+]1CC[C@@H](N2CCOCC2)C1 ZINC000173903869 532042643 /nfs/dbraw/zinc/04/26/43/532042643.db2.gz QINPXCVTSKIUQZ-OAHLLOKOSA-N 1 0 386.323 2.358 10 0 GEAERO O[C@H](COc1ccc(Cl)cc1Cl)C[N@@H+]1CC[C@H](N2CCOCC2)C1 ZINC000173948971 532044388 /nfs/dbraw/zinc/04/43/88/532044388.db2.gz BHOOMVROUTYYLI-GJZGRUSLSA-N 1 0 375.296 2.140 10 0 GEAERO CC[NH+](CC)[C@@H](C)CNC(=O)C(=O)Nc1ccc(Br)c(OC)c1 ZINC000175838910 532116282 /nfs/dbraw/zinc/11/62/82/532116282.db2.gz BUURZMAGFTVYCO-NSHDSACASA-N 1 0 386.290 2.243 10 0 GEAERO C[NH+](C)C[C@@H]1CN(Cc2cnn(-c3ccc(Br)cc3)c2)CCO1 ZINC000179219556 532225752 /nfs/dbraw/zinc/22/57/52/532225752.db2.gz AVPXAEGJONDWPZ-QGZVFWFLSA-N 1 0 379.302 2.397 10 0 GEAERO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)c1ccc(Br)cc1-n1cncn1 ZINC000134725869 532262249 /nfs/dbraw/zinc/26/22/49/532262249.db2.gz OIYASMQZPFVQBJ-TZMCWYRMSA-N 1 0 390.285 2.339 10 0 GEAERO CC(C)C[C@@H]1[NH2+][C@H](C(=O)NCCN2CCOCC2)Cc2cn(C)c3cccc1c23 ZINC000049171480 291113912 /nfs/dbraw/zinc/11/39/12/291113912.db2.gz FHMJNJWUGOKAFW-PMACEKPBSA-N 1 0 398.551 2.228 10 0 GEAERO C[NH+](C)C[C@H]1CN(S(=O)(=O)c2c(Cl)cccc2C(F)(F)F)CCO1 ZINC000151202249 532308437 /nfs/dbraw/zinc/30/84/37/532308437.db2.gz LHDAKLOEMNZTTL-JTQLQIEISA-N 1 0 386.823 2.310 10 0 GEAERO C[NH+](C)[C@@H]1CCN(C(=O)N[C@H]2CCN(c3ccc(Cl)c(Cl)c3)C2=O)C1 ZINC000183548210 532326081 /nfs/dbraw/zinc/32/60/81/532326081.db2.gz LIEZJXCHVVDCLX-DOMZBBRYSA-N 1 0 385.295 2.444 10 0 GEAERO O[C@H](COc1cccc(Br)c1)C[NH+]1CCC(Cn2cncn2)CC1 ZINC000186225288 532340234 /nfs/dbraw/zinc/34/02/34/532340234.db2.gz VPZIMURMUJVUDT-INIZCTEOSA-N 1 0 395.301 2.193 10 0 GEAERO CC[C@H](O)C[NH+]1CCN(C[C@H](O)c2ccc(F)c(Br)c2)CC1 ZINC000187088847 532343116 /nfs/dbraw/zinc/34/31/16/532343116.db2.gz IRIFAGANZMSOME-BBRMVZONSA-N 1 0 375.282 2.010 10 0 GEAERO CCOc1ccc(NC(=O)C(=O)N[C@@H]2CCC[N@H+](CC)C2)cc1Br ZINC000188570429 532348663 /nfs/dbraw/zinc/34/86/63/532348663.db2.gz QLKPRJZCATUDCF-CYBMUJFWSA-N 1 0 398.301 2.387 10 0 GEAERO CN(C[C@@H](c1cccs1)N1CCOCC1)C(=O)NCCOCC(F)F ZINC000190288723 532355467 /nfs/dbraw/zinc/35/54/67/532355467.db2.gz MSRCKKXKBGMKHF-ZDUSSCGKSA-N 1 0 377.457 2.045 10 0 GEAERO C[N@@H+](Cc1cccnc1)C[C@@H]1CCN(C(=O)NC[C@@H]2CSCCS2)C1 ZINC000190724301 532357575 /nfs/dbraw/zinc/35/75/75/532357575.db2.gz PQCLHQPFLOQELA-DLBZAZTESA-N 1 0 380.583 2.394 10 0 GEAERO C[NH+](C)[C@H]1CCN(C(=O)c2nc(Br)ccc2Br)C1 ZINC000191184122 532359914 /nfs/dbraw/zinc/35/99/14/532359914.db2.gz KUXMKGZWLDDNGV-QMMMGPOBSA-N 1 0 377.080 2.383 10 0 GEAERO CN1CCO[C@@H](C[NH2+]Cc2cc(Br)cc(Br)c2N)C1 ZINC000187341545 532344030 /nfs/dbraw/zinc/34/40/30/532344030.db2.gz QEMCDJCETCIFHJ-NSHDSACASA-N 1 0 393.123 2.214 10 0 GEAERO [NH3+][C@H]1CCCN(C(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)C1 ZINC000195113929 532469001 /nfs/dbraw/zinc/46/90/01/532469001.db2.gz HFQOIPIAPQCNAN-INIZCTEOSA-N 1 0 394.313 2.251 10 0 GEAERO CN1CCO[C@@H](CNC(=O)[C@H](c2ccc(Br)cc2)N2CCCC2)C1 ZINC000246535178 532541164 /nfs/dbraw/zinc/54/11/64/532541164.db2.gz LJQFVJRWEFZGCS-IRXDYDNUSA-N 1 0 396.329 2.033 10 0 GEAERO C[C@@H]1CN([C@H](C[NH2+][C@H]2CCCC[C@@H]2S(C)(=O)=O)c2cccs2)CCO1 ZINC000246082359 532530069 /nfs/dbraw/zinc/53/00/69/532530069.db2.gz VHCWAUZEUFTQIM-HPFXQQBRSA-N 1 0 386.583 2.455 10 0 GEAERO C[C@@H](C[N@@H+]1CCC[C@@H](C)C1)NC(=O)Nc1cc(Br)c(=O)n(C)c1 ZINC000246184085 532531477 /nfs/dbraw/zinc/53/14/77/532531477.db2.gz JSNBNQFTLVPDMW-NEPJUHHUSA-N 1 0 385.306 2.390 10 0 GEAERO C[C@@H](C[N@@H+]1CCC[C@H](C)C1)NC(=O)Nc1cc(Br)c(=O)n(C)c1 ZINC000246184087 532531995 /nfs/dbraw/zinc/53/19/95/532531995.db2.gz JSNBNQFTLVPDMW-RYUDHWBXSA-N 1 0 385.306 2.390 10 0 GEAERO C[C@H](CNC(=O)Nc1cc(Br)c(=O)n(C)c1)[N@@H+]1CCC[C@H](C)C1 ZINC000247408412 532547577 /nfs/dbraw/zinc/54/75/77/532547577.db2.gz MLQPPUFCYYEZAY-NWDGAFQWSA-N 1 0 385.306 2.390 10 0 GEAERO C[C@H](CNC(=O)Nc1cc(Br)c(=O)n(C)c1)[N@@H+]1CCC[C@@H](C)C1 ZINC000247408422 532548084 /nfs/dbraw/zinc/54/80/84/532548084.db2.gz MLQPPUFCYYEZAY-VXGBXAGGSA-N 1 0 385.306 2.390 10 0 GEAERO O=C(C[NH2+][C@@H]1CCC[C@H]1[C@H]1COCCN1)Nc1ccc(Br)cc1 ZINC000261987101 532581584 /nfs/dbraw/zinc/58/15/84/532581584.db2.gz SENDGEWXSOAVKV-BZUAXINKSA-N 1 0 382.302 2.134 10 0 GEAERO CCCOc1c(Br)cc(CNC[C@H]2C[NH2+]C[C@H]2O)cc1OCC ZINC000263137268 532616644 /nfs/dbraw/zinc/61/66/44/532616644.db2.gz CARPYJWWLDSHHP-DZGCQCFKSA-N 1 0 387.318 2.307 10 0 GEAERO CN(C)c1ccc(CC(C)(C)[NH2+]C[C@@H](O)c2ccc(O)c3c2OCC(=O)N3)cc1 ZINC000003955277 204022946 /nfs/dbraw/zinc/02/29/46/204022946.db2.gz FNMOMTFGHRIZRH-GOSISDBHSA-N 1 0 399.491 2.433 10 0 GEAERO O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCC[NH+]1CCCC1 ZINC000006797577 204207664 /nfs/dbraw/zinc/20/76/64/204207664.db2.gz HXDSGQFKCCPMEB-UHFFFAOYSA-N 1 0 379.888 2.448 10 0 GEAERO O=c1cc(CCn2cccn2)nc(-c2cccc(C[NH+]3CCSCC3)c2)[nH]1 ZINC000048130302 205112596 /nfs/dbraw/zinc/11/25/96/205112596.db2.gz SLMSXOIURQJXLA-UHFFFAOYSA-N 1 0 381.505 2.425 10 0 GEAERO Cc1cccc(OCCc2nnc(NC(=O)[C@H]3CCC[N@H+](CCO)C3)s2)c1 ZINC000055072967 205141951 /nfs/dbraw/zinc/14/19/51/205141951.db2.gz MFLVKNJIVQGXSE-HNNXBMFYSA-N 1 0 390.509 2.111 10 0 GEAERO COCCNC(=O)[C@H]1CCC[N@@H+](C2CCN(Cc3c(F)cccc3F)CC2)C1 ZINC000067805219 205260125 /nfs/dbraw/zinc/26/01/25/205260125.db2.gz HJVSPULKAJPIOH-INIZCTEOSA-N 1 0 395.494 2.404 10 0 GEAERO COc1ccc([C@@H]([NH2+]C2CCN(S(C)(=O)=O)CC2)c2ccncc2)cc1 ZINC000067514705 205248017 /nfs/dbraw/zinc/24/80/17/205248017.db2.gz KHKHNZHJGNTPRI-LJQANCHMSA-N 1 0 375.494 2.193 10 0 GEAERO COC(=O)C[C@@H]1[NH2+][C@@H](c2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000100128142 205384804 /nfs/dbraw/zinc/38/48/04/205384804.db2.gz WKDOKAJMYXLYHS-RNQOJCNYSA-N 1 0 378.428 2.064 10 0 GEAERO Cc1nc2c(c(C)n1)C[C@@H](C[NH+]1CCC3(CC1)Nc1ccccc1NC3=O)O2 ZINC000082156176 205389153 /nfs/dbraw/zinc/38/91/53/205389153.db2.gz MAKMKUDVWPDJBU-HNNXBMFYSA-N 1 0 379.464 2.296 10 0 GEAERO Clc1ccc2[nH+]c(N3CCOCC3)cc(NCCN3CCOCC3)c2c1 ZINC000253495300 206148662 /nfs/dbraw/zinc/14/86/62/206148662.db2.gz XMIVZIIPBDBASA-UHFFFAOYSA-N 1 0 376.888 2.469 10 0 GEAERO CCCCN1c2cccnc2S[C@H](CC(=O)N2CCC[N@H+](C)CC2)C1=O ZINC000065172279 136159884 /nfs/dbraw/zinc/15/98/84/136159884.db2.gz RPLWLVQDRWSCKV-MRXNPFEDSA-N 1 0 376.526 2.243 10 0 GEAERO O=c1[nH]c(NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)nc2c1CCCC2 ZINC000057343124 527439997 /nfs/dbraw/zinc/43/99/97/527439997.db2.gz AUXOEQGQOAJMOP-UHFFFAOYSA-N 1 0 385.487 2.412 10 0 GEAERO C[C@H]1CN(C(=O)OC(C)(C)C)CCN1[C@H]1C[NH2+]C[C@H](C(=O)OC(C)(C)C)C1 ZINC000536960609 570470953 /nfs/dbraw/zinc/47/09/53/570470953.db2.gz SBDKOUYJEMEIHL-ARFHVFGLSA-N 1 0 383.533 2.247 10 0 GEAERO O=C(NCC[NH+]1CCCC1)[C@H]1CCCN(c2nc3ncccc3n3cccc23)C1 ZINC000033019048 570631558 /nfs/dbraw/zinc/63/15/58/570631558.db2.gz FBIAQFJLMFMNTL-KRWDZBQOSA-N 1 0 392.507 2.311 10 0 GEAERO CC[N@@H+]1CCC[C@@H](NC(=O)NCC(=O)Nc2ccc(Br)cc2)C1 ZINC000052552811 642721730 /nfs/dbraw/zinc/72/17/30/642721730.db2.gz PXICXTKUVAHZGY-CQSZACIVSA-N 1 0 383.290 2.171 10 0 GEAERO C[C@@H]([NH3+])CCNS(=O)(=O)c1cc(Br)sc1Br ZINC000063170971 642853379 /nfs/dbraw/zinc/85/33/79/642853379.db2.gz MRPBUBPSRGOGRW-RXMQYKEDSA-N 1 0 392.138 2.289 10 0 GEAERO COc1ccc(Br)cc1S(=O)(=O)N(C)C[C@H]1CC[N@H+](C)C1 ZINC000071192989 643059647 /nfs/dbraw/zinc/05/96/47/643059647.db2.gz CDECLJZIRBGPHQ-NSHDSACASA-N 1 0 377.304 2.030 10 0 GEAERO CCOCC[N@@H+]1CCN(CC(=O)Nc2ccc(Br)cn2)C[C@@H]1CC ZINC000106117713 643223965 /nfs/dbraw/zinc/22/39/65/643223965.db2.gz GSXIQZSNTFNHHX-HNNXBMFYSA-N 1 0 399.333 2.215 10 0 GEAERO CN(C(=O)c1cncc(Br)c1)C1CC[NH+](CCn2cccn2)CC1 ZINC000109292451 643292316 /nfs/dbraw/zinc/29/23/16/643292316.db2.gz DDKBSJMZYJVALP-UHFFFAOYSA-N 1 0 392.301 2.277 10 0 GEAERO CN(C1CC[NH+](CCn2cccn2)CC1)S(=O)(=O)c1ccccc1Cl ZINC000109344977 643293559 /nfs/dbraw/zinc/29/35/59/643293559.db2.gz CQWIBACWKKOVKV-UHFFFAOYSA-N 1 0 382.917 2.322 10 0 GEAERO CC[C@H]([NH3+])CNS(=O)(=O)c1cc(Br)sc1Br ZINC000111198099 643329519 /nfs/dbraw/zinc/32/95/19/643329519.db2.gz NJGVJFRAAXJUBV-YFKPBYRVSA-N 1 0 392.138 2.289 10 0 GEAERO C[C@H](Oc1ccc(F)cc1Br)C(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000116797428 643469919 /nfs/dbraw/zinc/46/99/19/643469919.db2.gz LXZAODIPNRGYLI-WCQYABFASA-N 1 0 389.265 2.145 10 0 GEAERO C[NH+](C)C[C@H]1CN(S(=O)(=O)c2cc(Br)ccc2Cl)CCO1 ZINC000116900898 643475681 /nfs/dbraw/zinc/47/56/81/643475681.db2.gz BEMBZXCJDJHZMY-NSHDSACASA-N 1 0 397.722 2.054 10 0 GEAERO O=C(CCNC(=O)Nc1ccc(Br)cc1)NC1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000129599927 643823855 /nfs/dbraw/zinc/82/38/55/643823855.db2.gz CZZCZVUHRHKEMC-YIONKMFJSA-N 1 0 395.301 2.360 10 0 GEAERO Cc1nn(CN2CCO[C@H](C[NH+](C)C)C2)c(=S)n1CCc1cccs1 ZINC000152994599 643977176 /nfs/dbraw/zinc/97/71/76/643977176.db2.gz OJIWGZLYLLRCOU-OAHLLOKOSA-N 1 0 381.571 2.247 10 0 GEAERO CC[C@H]1CN(C(=O)Cc2ccc(Br)c(F)c2)CC[N@@H+]1C[C@@H](C)O ZINC000157068878 644129239 /nfs/dbraw/zinc/12/92/39/644129239.db2.gz KWSPTOHGBRXRCL-OCCSQVGLSA-N 1 0 387.293 2.434 10 0 GEAERO COc1cc(Cl)c(S(=O)(=O)NC[C@@H](O)C[NH+]2CCCCC2)cc1Cl ZINC000158978501 644170552 /nfs/dbraw/zinc/17/05/52/644170552.db2.gz LSEIRGRGPCMNQL-LLVKDONJSA-N 1 0 397.324 2.127 10 0 GEAERO Cc1ccc(-n2cnnc2SCC(=O)N2CC[C@@H]([NH+](C)C)C2)cc1Cl ZINC000170855876 644292444 /nfs/dbraw/zinc/29/24/44/644292444.db2.gz DEMSIDLWWXWBJT-CQSZACIVSA-N 1 0 379.917 2.484 10 0 GEAERO C[NH+](C)[C@H]1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)C1 ZINC000170861166 644292976 /nfs/dbraw/zinc/29/29/76/644292976.db2.gz VYKAXVDROTXSML-ZDUSSCGKSA-N 1 0 387.933 2.193 10 0 GEAERO CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CC[C@H]([NH+](C)C)C2)c1 ZINC000170863551 644293007 /nfs/dbraw/zinc/29/30/07/644293007.db2.gz QFLZLUWXBDUDCN-ZDUSSCGKSA-N 1 0 387.933 2.147 10 0 GEAERO C[NH+](C)[C@@H]1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)C1 ZINC000170861169 644293083 /nfs/dbraw/zinc/29/30/83/644293083.db2.gz VYKAXVDROTXSML-CYBMUJFWSA-N 1 0 387.933 2.193 10 0 GEAERO O=S(=O)(c1cc(F)ccc1NC[C@@H](O)C[NH+]1CCCCC1)C(F)(F)F ZINC000171026321 644302080 /nfs/dbraw/zinc/30/20/80/644302080.db2.gz NVFVIZLPGXGZHS-GFCCVEGCSA-N 1 0 384.395 2.378 10 0 GEAERO O=Cc1ccc(OCC(=O)N2CC[N@@H+]3CCCC[C@H]3C2)c(Br)c1 ZINC000173888651 644362798 /nfs/dbraw/zinc/36/27/98/644362798.db2.gz YRSQKYYWWWNDFI-AWEZNQCLSA-N 1 0 381.270 2.337 10 0 GEAERO CC[N@@H+]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2OC(F)F)C1 ZINC000183485211 644995690 /nfs/dbraw/zinc/99/56/90/644995690.db2.gz LIZKEPKLJBPKGD-LLVKDONJSA-N 1 0 375.803 2.480 10 0 GEAERO COc1ccc(NC(=O)N2CC[C@@H]([NH+](C)C)C2)c(I)c1 ZINC000192432822 645205938 /nfs/dbraw/zinc/20/59/38/645205938.db2.gz RLQDHUZDYBAOPP-SNVBAGLBSA-N 1 0 389.237 2.468 10 0 GEAERO CC[N@@H+]1CCC[C@@H](NC(=O)C(=O)Nc2cc3c(cc2Br)CCC3)C1 ZINC000193071953 645238334 /nfs/dbraw/zinc/23/83/34/645238334.db2.gz FHMVIPRFVHMMGZ-CQSZACIVSA-N 1 0 394.313 2.477 10 0 GEAERO 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C[NH+](C)C[C@H](NC(=O)Cn1cc(Br)ccc1=O)c1ccccc1 ZINC000047527423 531715206 /nfs/dbraw/zinc/71/52/06/531715206.db2.gz YVSMCWIUGAOUMO-HNNXBMFYSA-N 1 0 378.270 2.030 10 0 GEAERO O=C(NCc1ccc(Br)s1)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000049190420 531734309 /nfs/dbraw/zinc/73/43/09/531734309.db2.gz KUNDLLMYTHRIFT-LLVKDONJSA-N 1 0 376.320 2.157 10 0 GEAERO O[C@H](COc1cccc(Br)c1)C[N@@H+]1CCC[C@H](n2cncn2)C1 ZINC000171525220 531908313 /nfs/dbraw/zinc/90/83/13/531908313.db2.gz VLSPXDINAGWKNG-GJZGRUSLSA-N 1 0 381.274 2.117 10 0 GEAERO C[C@@H](Cc1ccc(Br)cc1)NC(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000172124249 531934852 /nfs/dbraw/zinc/93/48/52/531934852.db2.gz VKPWKULUSRGVSU-XJKSGUPXSA-N 1 0 384.318 2.352 10 0 GEAERO Cc1ccc(O[C@H](C)C(=O)N2CCO[C@@H](C[NH+](C)C)C2)c(Br)c1 ZINC000116783622 531961044 /nfs/dbraw/zinc/96/10/44/531961044.db2.gz OOPAUUSRNWMNMX-KGLIPLIRSA-N 1 0 385.302 2.314 10 0 GEAERO CC[C@@H](O)C[NH+]1CCN(CC(=O)Nc2nc(-c3cccs3)cs2)CC1 ZINC000173453179 532012371 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CC[C@H]1CN(C(=O)Nc2ccc(C)nc2Br)CC[N@@H+]1C[C@@H](C)O ZINC000181245820 532293569 /nfs/dbraw/zinc/29/35/69/532293569.db2.gz RXVXHVNMIQPIKF-OLZOCXBDSA-N 1 0 385.306 2.461 10 0 GEAERO CC[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)Nc1cc(Br)c(=O)n(C)c1 ZINC000182034944 532308784 /nfs/dbraw/zinc/30/87/84/532308784.db2.gz NFKVIKWZMAESTR-QWHCGFSZSA-N 1 0 383.290 2.238 10 0 GEAERO CN(C)C(=O)CC1CC[NH+](C[C@H](O)COc2cccc(Br)c2)CC1 ZINC000182177178 532310032 /nfs/dbraw/zinc/31/00/32/532310032.db2.gz IFLVNSWMLYDKAY-INIZCTEOSA-N 1 0 399.329 2.379 10 0 GEAERO CC[C@H](O)C[NH+]1CCN(Cc2cc3c(cc2Br)OCCCO3)CC1 ZINC000182362756 532312279 /nfs/dbraw/zinc/31/22/79/532312279.db2.gz BFCNCVPAFRFWNT-HNNXBMFYSA-N 1 0 399.329 2.499 10 0 GEAERO C[C@H](C[NH2+]Cc1ccc(Br)cc1N1CCOCC1)N1CCOCC1 ZINC000188692413 532349149 /nfs/dbraw/zinc/34/91/49/532349149.db2.gz IFYZBWAUDBDWMC-OAHLLOKOSA-N 1 0 398.345 2.096 10 0 GEAERO C[C@H](O)C[NH+]1CCC(CN(C)C(=O)c2nc(Br)cs2)CC1 ZINC000188903308 532350090 /nfs/dbraw/zinc/35/00/90/532350090.db2.gz MGGICSGATCGFBD-JTQLQIEISA-N 1 0 376.320 2.070 10 0 GEAERO Cc1cccc(CNC(=O)NC[C@H](O)C[NH+]2CCCCC2)c1Br ZINC000190491544 532356397 /nfs/dbraw/zinc/35/63/97/532356397.db2.gz UAZCSYZNZDZSCN-HNNXBMFYSA-N 1 0 384.318 2.404 10 0 GEAERO CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)Nc1ccc(Br)c(C)n1 ZINC000194162721 532442962 /nfs/dbraw/zinc/44/29/62/532442962.db2.gz DCJQTFRRHODCPD-CHWSQXEVSA-N 1 0 395.301 2.176 10 0 GEAERO Cc1csc([C@H]2CCC[N@H+](CCOc3ccc(S(N)(=O)=O)cc3)C2)n1 ZINC000195327398 532474920 /nfs/dbraw/zinc/47/49/20/532474920.db2.gz LHBILGSDVFTHQH-AWEZNQCLSA-N 1 0 381.523 2.357 10 0 GEAERO C[C@H](C(=O)N(C)Cc1ccc(Br)cc1)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000246241050 532535943 /nfs/dbraw/zinc/53/59/43/532535943.db2.gz DFSMIAZSXPMRJB-PBHICJAKSA-N 1 0 398.345 2.058 10 0 GEAERO COCCN1CCN(S(=O)(=O)c2ccc(Br)cc2C)C[C@@H]1C ZINC000248671803 532555930 /nfs/dbraw/zinc/55/59/30/532555930.db2.gz BJTDZHWEVBFQKA-ZDUSSCGKSA-N 1 0 391.331 2.099 10 0 GEAERO C[C@H](O)C[N@@H+]1CCN([C@H]2CCN(c3ccc(Cl)cc3Cl)C2=O)C[C@H]1C ZINC000249070981 532558810 /nfs/dbraw/zinc/55/88/10/532558810.db2.gz KZPNZSVWJLDLGU-IGCXYCKISA-N 1 0 386.323 2.486 10 0 GEAERO [NH3+][C@H](C(=O)NC[C@@H]1CCN(c2cccc(Br)c2)C1)C1CCOCC1 ZINC000262168640 532587797 /nfs/dbraw/zinc/58/77/97/532587797.db2.gz YLZXDEZFWHMHFM-GUYCJALGSA-N 1 0 396.329 2.146 10 0 GEAERO Cc1cc(Br)cnc1N1CCC[C@H](CNC(=O)[C@H]2CCC[NH2+]2)C1 ZINC000261947127 532579041 /nfs/dbraw/zinc/57/90/41/532579041.db2.gz VUKCLWBZPZSXKN-UKRRQHHQSA-N 1 0 381.318 2.237 10 0 GEAERO CCC(=O)N1c2ccc(S(=O)(=O)NCC[NH+]3CCC(C)CC3)cc2C[C@H]1C ZINC000006730334 204196255 /nfs/dbraw/zinc/19/62/55/204196255.db2.gz ANXCFNOHCYBIJH-MRXNPFEDSA-N 1 0 393.553 2.384 10 0 GEAERO COc1cc(C[NH+]2CCCCCC2)ccc1OC[C@@H](O)CN1CCOCC1 ZINC000039500319 205041733 /nfs/dbraw/zinc/04/17/33/205041733.db2.gz LURQPKYEQKHWEG-IBGZPJMESA-N 1 0 378.513 2.143 10 0 GEAERO CC(C)c1nn(C)c(Cl)c1C[NH2+]C[C@@H](O)COc1ccc2c(c1)OCO2 ZINC000063523594 205185916 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IZJUUNHLSYQMBA-LBPRGKRZSA-N 1 0 389.237 2.052 10 0 GEAERO C[C@@H](O)C[N@@H+]1CCN(CC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)C[C@@H]1C ZINC000106100335 643221559 /nfs/dbraw/zinc/22/15/59/643221559.db2.gz QELILOAGGWEWGM-UONOGXRCSA-N 1 0 388.339 2.339 10 0 GEAERO CN(C1CC[NH+](CCn2cccn2)CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000109344980 643293544 /nfs/dbraw/zinc/29/35/44/643293544.db2.gz LCPIBJMJVHBGRJ-UHFFFAOYSA-N 1 0 382.917 2.322 10 0 GEAERO O=C1CCCN1C[C@H](O)C[N@@H+](CCCO)Cc1ccc(Cl)c(Cl)c1 ZINC000111691347 643345784 /nfs/dbraw/zinc/34/57/84/643345784.db2.gz KCPQDYOPYAZFEP-CQSZACIVSA-N 1 0 375.296 2.161 10 0 GEAERO Cc1cccc(C(=O)N2CCO[C@@H](C[NH+](C)C)C2)c1I ZINC000116789618 643469984 /nfs/dbraw/zinc/46/99/84/643469984.db2.gz DMXXPQGGIJTROV-LBPRGKRZSA-N 1 0 388.249 2.002 10 0 GEAERO Cc1cc(S(=O)(=O)N2CCO[C@@H](C[NH+](C)C)C2)c(C)cc1Br ZINC000116900464 643475631 /nfs/dbraw/zinc/47/56/31/643475631.db2.gz ZCDOILXFUSBOLT-ZDUSSCGKSA-N 1 0 391.331 2.017 10 0 GEAERO COCC[N@@H+]1CCN(Cn2nnn(-c3ccc(Cl)cc3)c2=S)C[C@H]1C 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10 0 GEAERO C[C@@H](NC(=O)[C@@H]([NH3+])C1CCOCC1)c1cc2c(cc1Br)OCCO2 ZINC000261860669 645606457 /nfs/dbraw/zinc/60/64/57/645606457.db2.gz SFEKQFWIHLRVQA-HWPZZCPQSA-N 1 0 399.285 2.151 10 0 GEAERO Cc1cc(N2CCC[C@@H](CNC(=O)[C@@H]3CCC[NH2+]3)C2)ncc1Br ZINC000261878086 645608908 /nfs/dbraw/zinc/60/89/08/645608908.db2.gz MEGQVMWPDDPAPE-ZFWWWQNUSA-N 1 0 381.318 2.237 10 0 GEAERO Cc1nc(N2CCC[C@@H](CNC(=O)[C@H]3CCC[NH2+]3)C2)ccc1Br ZINC000261932615 645613411 /nfs/dbraw/zinc/61/34/11/645613411.db2.gz SWKJXOLLIWKUBX-DZGCQCFKSA-N 1 0 381.318 2.237 10 0 GEAERO Cc1ccnc(N2CCC[C@H](CNC(=O)[C@@H]3CCC[NH2+]3)C2)c1Br ZINC000261959509 645613847 /nfs/dbraw/zinc/61/38/47/645613847.db2.gz XKLAQAPGYRGXLU-KGLIPLIRSA-N 1 0 381.318 2.237 10 0 GEAERO C[N@@H+]1CC[C@H]2CN(C(=O)c3ccc(I)c(O)c3)C[C@@H]2C1 ZINC000312929806 647282921 /nfs/dbraw/zinc/28/29/21/647282921.db2.gz DWIFCMVFVHFNMV-RYUDHWBXSA-N 1 0 386.233 2.021 10 0 GEAERO CC(C)(C)OC(=O)N1C[C@@H](C[NH2+]Cc2ccc(Br)o2)[C@H](O)C1 ZINC000702764106 653319451 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CCOc1cc(Br)ccc1NC(=O)C(=O)N[C@@H]1CCC[N@H+](CC)C1 ZINC000155560957 531689778 /nfs/dbraw/zinc/68/97/78/531689778.db2.gz FMFCKKXBYVPDQI-CYBMUJFWSA-N 1 0 398.301 2.387 10 0 GEAERO CC(=O)NC[C@@H]1CCC[N@H+](C[C@H](O)COc2cccc(Br)c2)C1 ZINC000067412134 531884791 /nfs/dbraw/zinc/88/47/91/531884791.db2.gz RRCMKIHJCQCRMC-HOCLYGCPSA-N 1 0 385.302 2.037 10 0 GEAERO Cc1sc2ncnc(SCC(=O)N3CCO[C@@H](C[NH+](C)C)C3)c2c1C ZINC000116784590 531959748 /nfs/dbraw/zinc/95/97/48/531959748.db2.gz OUSAFHQVNBPLFY-ZDUSSCGKSA-N 1 0 380.539 2.189 10 0 GEAERO C[NH+](C)C[C@H]1CN(c2ncnc3ccc(I)cc32)CCO1 ZINC000172757246 531966535 /nfs/dbraw/zinc/96/65/35/531966535.db2.gz WBSIHZCLMCTTSW-LBPRGKRZSA-N 1 0 398.248 2.001 10 0 GEAERO COC(=O)[C@H](c1cccc(Br)c1)N1CC[N@H+](C[C@@H](C)O)[C@H](C)C1 ZINC000120861179 532000709 /nfs/dbraw/zinc/00/07/09/532000709.db2.gz KDOYHQPVVAHVEL-IOASZLSFSA-N 1 0 385.302 2.050 10 0 GEAERO CC[C@H](O)C[NH+]1CCN(CC(=O)Nc2nc(-c3cccs3)cs2)CC1 ZINC000173453165 532012439 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10 0 GEAERO C[NH+](C)C[C@H]1CN(C(=O)Nc2ccc(I)cc2)CCO1 ZINC000118789181 643522380 /nfs/dbraw/zinc/52/23/80/643522380.db2.gz NTRCVIOAZNZGDR-ZDUSSCGKSA-N 1 0 389.237 2.086 10 0 GEAERO CC[C@H](O)C[NH+]1CCN([C@H](C)C(=O)Nc2ccc(Br)cc2)CC1 ZINC000118859415 643525682 /nfs/dbraw/zinc/52/56/82/643525682.db2.gz RPGOHHLRNJOODD-CJNGLKHVSA-N 1 0 384.318 2.165 10 0 GEAERO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1Cn1nc(Br)c(=O)c2ccccc21 ZINC000124207528 643683372 /nfs/dbraw/zinc/68/33/72/643683372.db2.gz OGTYMRFNTYKSDV-CHWSQXEVSA-N 1 0 377.286 2.285 10 0 GEAERO CC(=O)N1CCN(C(=O)[C@H](C)[NH2+][C@@H](C)c2cccc(Br)c2)CC1 ZINC000130934439 643855409 /nfs/dbraw/zinc/85/54/09/643855409.db2.gz OCVSSWCOKOJBQX-STQMWFEESA-N 1 0 382.302 2.179 10 0 GEAERO COc1c(C[NH2+]C[C@@H](O)COc2ccccc2Br)c(C)nn1C ZINC000131003395 643858837 /nfs/dbraw/zinc/85/88/37/643858837.db2.gz WENISVUEFKXRAU-GFCCVEGCSA-N 1 0 384.274 2.029 10 0 GEAERO O=S(=O)(Cc1ccc(Cl)c(Cl)c1)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000158968924 644169944 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COC[C@H](C)Oc1ccc(Cl)cc1S(=O)(=O)N[C@@H]1CCC[C@@H]1C[NH3+] ZINC000193290893 645263015 /nfs/dbraw/zinc/26/30/15/645263015.db2.gz DWMMIJCVBZHELC-OUCADQQQSA-N 1 0 376.906 2.159 10 0 GEAERO CC[NH+](CC)[C@@H](C)CNC(=O)c1ccc(Br)c(S(C)(=O)=O)c1 ZINC000195024445 645355207 /nfs/dbraw/zinc/35/52/07/645355207.db2.gz JTQQJZMEPMRVCC-NSHDSACASA-N 1 0 391.331 2.313 10 0 GEAERO C[C@@H](NC(=O)c1cn(C2CC[NH2+]CC2)nn1)c1cccc(Br)c1 ZINC000237358528 645429096 /nfs/dbraw/zinc/42/90/96/645429096.db2.gz BKBYJWGCQXMOBH-LLVKDONJSA-N 1 0 378.274 2.456 10 0 GEAERO C[C@H](O)CN1CCN(C(=O)[C@@H]2C[C@@H]2c2cccc(Br)c2)C[C@H]1C ZINC000246751390 645492833 /nfs/dbraw/zinc/49/28/33/645492833.db2.gz NWJNKEHZUFZCAR-DLTLXFJOSA-N 1 0 381.314 2.466 10 0 GEAERO CC(C)[N@@H+]1C[C@H](C)[C@H](NC(=O)CSc2nnc(-c3cccs3)n2C)C1 ZINC000246787152 645494721 /nfs/dbraw/zinc/49/47/21/645494721.db2.gz CPWLWOOSRINNJB-QWHCGFSZSA-N 1 0 379.555 2.481 10 0 GEAERO O[C@H](COc1c(Cl)cccc1Cl)C[N@@H+]1CC[C@@H](N2CCOCC2)C1 ZINC000246921534 645498336 /nfs/dbraw/zinc/49/83/36/645498336.db2.gz JADAIJOBGHJNNX-KGLIPLIRSA-N 1 0 375.296 2.140 10 0 GEAERO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)Cc1cc2c(cc1Br)OCCO2 ZINC000247139017 645505687 /nfs/dbraw/zinc/50/56/87/645505687.db2.gz JRSPMEWQMOWYKU-OCCSQVGLSA-N 1 0 395.297 2.458 10 0 GEAERO COc1ccc(S(=O)(=O)N2C[C@@H]3CCC[N@@H+]3C[C@@H]2C)cc1Br ZINC000247513242 645511690 /nfs/dbraw/zinc/51/16/90/645511690.db2.gz WBBKPBIZQZXAPV-RYUDHWBXSA-N 1 0 389.315 2.315 10 0 GEAERO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1ccc(F)cc1Br ZINC000247532518 645512464 /nfs/dbraw/zinc/51/24/64/645512464.db2.gz XQEPERIPTKJXHY-PWSUYJOCSA-N 1 0 377.279 2.445 10 0 GEAERO CC[C@H]1CN(CC(=O)Nc2ccc(Br)cc2)CC[N@@H+]1C[C@H](C)O ZINC000247583849 645514210 /nfs/dbraw/zinc/51/42/10/645514210.db2.gz IUIGXGQCJIVVML-BBRMVZONSA-N 1 0 384.318 2.165 10 0 GEAERO C[C@H](O)C[N@@H+]1CCN(CC(=O)N(C)Cc2cc(Cl)cc(Cl)c2)C[C@H]1C ZINC000247806207 645518946 /nfs/dbraw/zinc/51/89/46/645518946.db2.gz SRXRUBLKHXQXDQ-KGLIPLIRSA-N 1 0 388.339 2.339 10 0 GEAERO CC(=O)N[C@H](CC(=O)N[C@@H]1CCC[NH2+][C@H]1C)c1ccc(Br)cc1 ZINC000248843029 645541307 /nfs/dbraw/zinc/54/13/07/645541307.db2.gz GTHILTDISHZALL-IUIKQTSFSA-N 1 0 382.302 2.273 10 0 GEAERO C[C@H]1CN(S(=O)(=O)c2cc(Br)ccc2Br)C[C@H]1[NH3+] ZINC000261551804 645588769 /nfs/dbraw/zinc/58/87/69/645588769.db2.gz YGYQWLVLQUTVSQ-OIBJUYFYSA-N 1 0 398.120 2.179 10 0 GEAERO C[N@@H+]1CC[C@@H]2CN(C(=O)c3ccc(I)c(O)c3)C[C@H]2C1 ZINC000312929808 647282754 /nfs/dbraw/zinc/28/27/54/647282754.db2.gz DWIFCMVFVHFNMV-VXGBXAGGSA-N 1 0 386.233 2.021 10 0 GEAERO C[NH+](C)C[C@H]1CN(S(=O)(=O)c2ccc(Br)c(Cl)c2)CCO1 ZINC000153972305 531614126 /nfs/dbraw/zinc/61/41/26/531614126.db2.gz HPVITOCGBUHVKF-JTQLQIEISA-N 1 0 397.722 2.054 10 0 GEAERO C[NH+](C)C[C@@H]1CN(CC(=O)Nc2ccc(Br)cc2Cl)CCO1 ZINC000155379795 531680851 /nfs/dbraw/zinc/68/08/51/531680851.db2.gz NUFZAMIEGKXLJN-GFCCVEGCSA-N 1 0 390.709 2.303 10 0 GEAERO CCOCC[N@@H+]1CCN([C@H](C(N)=O)c2cccc(Br)c2)C[C@H]1CC ZINC000157002774 531729068 /nfs/dbraw/zinc/72/90/68/531729068.db2.gz WTTUSXUYJOTJKI-SJORKVTESA-N 1 0 398.345 2.408 10 0 GEAERO CC(C)c1nnc2n1C[C@H]([NH2+][C@@H](C(N)=O)c1ccc(Br)cc1)CC2 ZINC000171758947 531914976 /nfs/dbraw/zinc/91/49/76/531914976.db2.gz XYYLMWAMJHEGKS-UKRRQHHQSA-N 1 0 392.301 2.295 10 0 GEAERO Cn1cc([C@H]2CC[N@H+](C[C@H](O)COc3cccc(Br)c3)C2)cn1 ZINC000172056692 531933258 /nfs/dbraw/zinc/93/32/58/531933258.db2.gz ACNHOMSKYADUBS-BBRMVZONSA-N 1 0 380.286 2.412 10 0 GEAERO O=C(c1cc(=O)[nH]c2ccc(Br)cc21)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000172349660 531948605 /nfs/dbraw/zinc/94/86/05/531948605.db2.gz GZZRPONMHPGRTD-LBPRGKRZSA-N 1 0 376.254 2.211 10 0 GEAERO Cc1ccc(C(=O)N2CCO[C@@H](C[NH+](C)C)C2)cc1I ZINC000116783135 531959860 /nfs/dbraw/zinc/95/98/60/531959860.db2.gz GLNOVNMWOSFMDK-ZDUSSCGKSA-N 1 0 388.249 2.002 10 0 GEAERO O[C@H](COc1c(Cl)cccc1Cl)C[N@@H+]1CC[C@H](N2CCOCC2)C1 ZINC000173945675 532043903 /nfs/dbraw/zinc/04/39/03/532043903.db2.gz JADAIJOBGHJNNX-KBPBESRZSA-N 1 0 375.296 2.140 10 0 GEAERO C[NH+](C)[C@@H]1CCN(C(=O)C(=O)Nc2cc(Br)c(F)cc2Cl)C1 ZINC000175977439 532120742 /nfs/dbraw/zinc/12/07/42/532120742.db2.gz LCNSWNWEQRBKQL-MRVPVSSYSA-N 1 0 392.656 2.343 10 0 GEAERO CC[N@@H+]1CCC[C@H]1CN(C)C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1 ZINC000176322010 532134073 /nfs/dbraw/zinc/13/40/73/532134073.db2.gz LQXGCRSMKVJHJA-HNNXBMFYSA-N 1 0 387.933 2.239 10 0 GEAERO C[C@@H](O)CN1CCN(C(=O)CSCC(=O)c2ccc(Cl)cc2)C[C@H]1C ZINC000176451697 532138010 /nfs/dbraw/zinc/13/80/10/532138010.db2.gz BYQOAROIEKUVCP-ZIAGYGMSSA-N 1 0 384.929 2.169 10 0 GEAERO CC[C@@H]1CN(c2cc(Br)cc(F)c2C(N)=O)CC[N@@H+]1CCOC ZINC000129170880 532174121 /nfs/dbraw/zinc/17/41/21/532174121.db2.gz SOEQBYVYRCATAX-GFCCVEGCSA-N 1 0 388.281 2.234 10 0 GEAERO CC[N@H+](CCOc1ccc(Br)cc1)C[C@H](O)CN1CCCC1=O ZINC000131591482 532200940 /nfs/dbraw/zinc/20/09/40/532200940.db2.gz SQDCHBDUFFFCRU-HNNXBMFYSA-N 1 0 385.302 2.133 10 0 GEAERO O[C@@H](COc1cccc(Br)c1)C[N@@H+]1CCOC2(CCOCC2)C1 ZINC000178594854 532206184 /nfs/dbraw/zinc/20/61/84/532206184.db2.gz OXXOQAZWZHVONY-OAHLLOKOSA-N 1 0 386.286 2.070 10 0 GEAERO COc1cc(I)c(Cl)cc1C(=O)NCC[C@@H](C)[NH3+] ZINC000178663613 532209378 /nfs/dbraw/zinc/20/93/78/532209378.db2.gz XHTJZFHZZWNRFP-SSDOTTSWSA-N 1 0 382.629 2.420 10 0 GEAERO C[C@@H](O)C[N@@H+]1CCN(Cc2cc(Br)c3c(c2)OCCO3)C[C@H]1C ZINC000179506079 532233919 /nfs/dbraw/zinc/23/39/19/532233919.db2.gz HMMSWFFNOKROQK-CHWSQXEVSA-N 1 0 385.302 2.107 10 0 GEAERO CC[N@@H+]1CCC[C@@H]1CN(C)C(=O)C(=O)Nc1ccc(C)nc1Br ZINC000179822011 532245971 /nfs/dbraw/zinc/24/59/71/532245971.db2.gz HXTWDANJYUIVFB-GFCCVEGCSA-N 1 0 383.290 2.034 10 0 GEAERO C[C@@H](CC(=O)Nc1cccc(Br)c1)[NH2+][C@H]1CCc2ncnn2C1 ZINC000180593372 532275319 /nfs/dbraw/zinc/27/53/19/532275319.db2.gz RYFFFAIGBQXOHI-FZMZJTMJSA-N 1 0 378.274 2.362 10 0 GEAERO CC[N@@H+]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(OC(F)F)c2)C1 ZINC000181741436 532305771 /nfs/dbraw/zinc/30/57/71/532305771.db2.gz YCVBQGNPNBQGGT-LLVKDONJSA-N 1 0 375.803 2.480 10 0 GEAERO COC(=O)c1ccc(Cl)cc1S(=O)(=O)N[C@@H](CC(C)C)C[NH+](C)C ZINC000188220925 532347362 /nfs/dbraw/zinc/34/73/62/532347362.db2.gz JWKZLNANGIMWDL-ZDUSSCGKSA-N 1 0 376.906 2.381 10 0 GEAERO Cc1cc(NC(=O)C(=O)N[C@@H](CC(C)C)C[NH+](C)C)ncc1Br ZINC000193040861 532418458 /nfs/dbraw/zinc/41/84/58/532418458.db2.gz BIDXHNVUMYZIRJ-LBPRGKRZSA-N 1 0 385.306 2.184 10 0 GEAERO C[C@@H](NC(=O)N1CC[C@@H](N2CCOCC2)C1)c1ccc(Br)cn1 ZINC000373469088 532452516 /nfs/dbraw/zinc/45/25/16/532452516.db2.gz MCNKHNIARLDOLN-TZMCWYRMSA-N 1 0 383.290 2.021 10 0 GEAERO [NH3+]C[C@H]1CCCN1C(=O)CCCOc1ccc(I)cc1 ZINC000238030587 532514962 /nfs/dbraw/zinc/51/49/62/532514962.db2.gz BTZIMZWMRVDHMP-CYBMUJFWSA-N 1 0 388.249 2.400 10 0 GEAERO CC[C@@H]1CN(C(=O)Cc2ccc(F)c(Br)c2)CC[N@@H+]1C[C@H](C)O ZINC000246905005 532544374 /nfs/dbraw/zinc/54/43/74/532544374.db2.gz PUAZCIGSPBSAMW-GXTWGEPZSA-N 1 0 387.293 2.434 10 0 GEAERO COc1cc(Br)c(CN2CC[N@H+](C[C@H](C)O)[C@@H](C)C2)cc1OC ZINC000246910954 532544893 /nfs/dbraw/zinc/54/48/93/532544893.db2.gz AENXKAYPGQMWIP-STQMWFEESA-N 1 0 387.318 2.353 10 0 GEAERO CC[C@@H]1CN([C@@H](C(N)=O)c2cccc(Br)c2)CC[N@@H+]1CCOC ZINC000245913602 532526419 /nfs/dbraw/zinc/52/64/19/532526419.db2.gz VWJVEZAARYVRAP-HZPDHXFCSA-N 1 0 384.318 2.018 10 0 GEAERO O=C(CN1CC[N@@H+]2CCC[C@H]2C1)Nc1cccc(I)c1 ZINC000246252006 532534862 /nfs/dbraw/zinc/53/48/62/532534862.db2.gz FMMAQSNZIDKAAD-AWEZNQCLSA-N 1 0 385.249 2.010 10 0 GEAERO CC(C)[N@@H+]1C[C@H](C)[C@H](NC(=O)CNC(=O)c2ccc(Br)s2)C1 ZINC000247290367 532546462 /nfs/dbraw/zinc/54/64/62/532546462.db2.gz KTDQEAWTBQFDID-WDEREUQCSA-N 1 0 388.331 2.085 10 0 GEAERO CCCNC(=O)[C@@H]1CCC[N@H+](C[C@@H](O)COc2cccc(Br)c2)C1 ZINC000250486429 532570557 /nfs/dbraw/zinc/57/05/57/532570557.db2.gz LTFXONSZXQKXEW-GDBMZVCRSA-N 1 0 399.329 2.427 10 0 GEAERO Cc1cc(Br)cnc1N1CCC[C@@H](CNC(=O)[C@H]2CCC[NH2+]2)C1 ZINC000261947125 532580466 /nfs/dbraw/zinc/58/04/66/532580466.db2.gz VUKCLWBZPZSXKN-DZGCQCFKSA-N 1 0 381.318 2.237 10 0 GEAERO [NH3+][C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(Br)c3Cl)C[C@@H]12 ZINC000262012971 532580833 /nfs/dbraw/zinc/58/08/33/532580833.db2.gz HROAOGNGSGHNGS-IQJOONFLSA-N 1 0 379.707 2.460 10 0 GEAERO CC(C)c1nn(-c2ccc(Br)cc2)cc1CNC[C@@H]1C[NH2+]C[C@@H]1O ZINC000263202182 532618907 /nfs/dbraw/zinc/61/89/07/532618907.db2.gz JECASZPRKPLVKR-DYVFJYSZSA-N 1 0 393.329 2.428 10 0 GEAERO Cn1nc(Br)c2c1ncnc2NCC1([N@H+](C)CCO)CCCCC1 ZINC000301306114 532748503 /nfs/dbraw/zinc/74/85/03/532748503.db2.gz YHIHSCHJKOWEJD-UHFFFAOYSA-N 1 0 397.321 2.165 10 0 GEAERO CC[N@@H+]1CCC[C@H]1CNC(=O)c1c(OC)c(O)cc(Br)c1OC ZINC000005851773 204154389 /nfs/dbraw/zinc/15/43/89/204154389.db2.gz NLIPZVMIMUCCIK-JTQLQIEISA-N 1 0 387.274 2.386 10 0 GEAERO O=C(C[C@@H]1C(=O)NCC[N@@H+]1C1CCCC1)NCc1cccc(OC(F)(F)F)c1 ZINC000012300276 204390736 /nfs/dbraw/zinc/39/07/36/204390736.db2.gz AZGCOHUAMBULIC-MRXNPFEDSA-N 1 0 399.413 2.335 10 0 GEAERO COc1cccc(CC[NH2+][C@@H]2CCc3c(c(C(=O)N4CCCC4)nn3C)C2)c1 ZINC000014732931 204540416 /nfs/dbraw/zinc/54/04/16/204540416.db2.gz GNCFPHREKZIDMA-QGZVFWFLSA-N 1 0 382.508 2.354 10 0 GEAERO O[C@@H](COCc1ccccc1)C[N@H+](CCN1CCOCC1)Cc1cccs1 ZINC000036103281 205006080 /nfs/dbraw/zinc/00/60/80/205006080.db2.gz QEDDGBOXNAYJCC-HXUWFJFHSA-N 1 0 390.549 2.460 10 0 GEAERO Cc1ccc(C[N@H+](CCN2CCOCC2)C[C@H](O)COCc2ccco2)cc1 ZINC000036101695 205006360 /nfs/dbraw/zinc/00/63/60/205006360.db2.gz RNAYDVSCOQYTHX-NRFANRHFSA-N 1 0 388.508 2.300 10 0 GEAERO C[NH+](C)[C@H]1CCN(C(=O)c2csc(NC(=O)c3ccc(F)c(F)c3)n2)C1 ZINC000040355681 205062918 /nfs/dbraw/zinc/06/29/18/205062918.db2.gz DDEWSHPHACMWRL-NSHDSACASA-N 1 0 380.420 2.450 10 0 GEAERO Cc1nc2onc(-c3ccc(F)cc3)c2c(OCC(=O)NCC[NH+]2CCCC2)n1 ZINC000065024748 205207417 /nfs/dbraw/zinc/20/74/17/205207417.db2.gz VQZMCBOYFLGEDR-UHFFFAOYSA-N 1 0 399.426 2.323 10 0 GEAERO C[NH+]1CCN(CCNC(=O)CCc2c(-c3ccccc3)nc3ccccn32)CC1 ZINC000065061279 205208585 /nfs/dbraw/zinc/20/85/85/205208585.db2.gz UBWWVPIOALVXLL-UHFFFAOYSA-N 1 0 391.519 2.298 10 0 GEAERO NC(=O)c1cccc(C[C@@H]2CC[N@H+](CC(=O)N3CCOc4ccccc43)C2)c1 ZINC000072120908 205304250 /nfs/dbraw/zinc/30/42/50/205304250.db2.gz PISDRUNSUPFLCJ-KRWDZBQOSA-N 1 0 379.460 2.076 10 0 GEAERO Cc1cc(C(N)=O)ccc1NC(=O)c1ccnc(N2CC[NH+](CC3CC3)CC2)c1 ZINC000040435175 132404801 /nfs/dbraw/zinc/40/48/01/132404801.db2.gz HROSGXQDGWPDKZ-UHFFFAOYSA-N 1 0 393.491 2.273 10 0 GEAERO Cc1cc(OC[C@H](O)C[NH2+]C2CCN(c3ncccn3)CC2)ccc1Cl ZINC000095524185 136181495 /nfs/dbraw/zinc/18/14/95/136181495.db2.gz AEYMIBPQPVYEOD-MRXNPFEDSA-N 1 0 376.888 2.437 10 0 GEAERO C[NH+](C)[C@@H]1CO[C@@H]2C3=C[C@H]4OC(=O)[C@]5(C)[C@H]4[C@](C)(CC[C@@H]5O)[C@@H]3CC[C@]21C ZINC000008552056 560209499 /nfs/dbraw/zinc/20/94/99/560209499.db2.gz MRVMMDQTZLIFLF-UUOIZFAXSA-N 1 0 375.509 2.381 10 0 in-vitro GEAERO CN1CCN(C(=O)C[NH2+][C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1 ZINC000098052700 570975480 /nfs/dbraw/zinc/97/54/80/570975480.db2.gz YAMSXCOVJUUMCT-FCHUYYIVSA-N 1 0 379.504 2.485 10 0 in-vitro GEAERO COc1ccc(S(=O)(=O)N(C)C[C@@H]2CC[N@H+](C)C2)cc1Br ZINC000071192994 643059555 /nfs/dbraw/zinc/05/95/55/643059555.db2.gz TVRHPVUGPOJUFC-LLVKDONJSA-N 1 0 377.304 2.030 10 0 GEAERO CC[NH+](CC)[C@@H](C)CNS(=O)(=O)c1cc(Cl)c(NC(C)=O)cc1F ZINC000104735041 643189222 /nfs/dbraw/zinc/18/92/22/643189222.db2.gz MNCAIDQYOGZKOM-JTQLQIEISA-N 1 0 379.885 2.446 10 0 GEAERO C[NH+](C)[C@@H]1CCN(C(=O)CCC[S@](=O)c2ccc(Br)cc2)C1 ZINC000111606427 643342182 /nfs/dbraw/zinc/34/21/82/643342182.db2.gz KSAKXZUSEKMOGO-JLCFBVMHSA-N 1 0 387.343 2.499 10 0 GEAERO C[NH+](C)C[C@@H]1CN(Cc2noc(Cc3ccc(Br)cc3)n2)CCO1 ZINC000111690699 643345319 /nfs/dbraw/zinc/34/53/19/643345319.db2.gz VNEDFOCSEUXSID-OAHLLOKOSA-N 1 0 395.301 2.185 10 0 GEAERO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1CC(=O)Nc1ccc(I)cc1 ZINC000113271207 643388930 /nfs/dbraw/zinc/38/89/30/643388930.db2.gz QFONVPHOYHELLF-SWLSCSKDSA-N 1 0 399.276 2.398 10 0 GEAERO C[C@@H](NC(=O)[C@@H]1CC(=O)N(CC[NH+](C)C)C1)c1ccccc1Br ZINC000114161073 643408898 /nfs/dbraw/zinc/40/88/98/643408898.db2.gz AUIIPRWACFOFLO-CHWSQXEVSA-N 1 0 382.302 2.036 10 0 GEAERO C[NH+](C)C[C@@H]1CN(S(=O)(=O)/C=C/c2cccc(Br)c2)CCO1 ZINC000116900892 643475693 /nfs/dbraw/zinc/47/56/93/643475693.db2.gz BRVQCUQRVGUDPM-RZIFZGNASA-N 1 0 389.315 2.012 10 0 GEAERO C[NH+](C)C[C@H]1CN(S(=O)(=O)/C=C/c2ccc(Br)cc2)CCO1 ZINC000116900280 643475898 /nfs/dbraw/zinc/47/58/98/643475898.db2.gz CTYROKSLGSFMAS-VSGCLNPGSA-N 1 0 389.315 2.012 10 0 GEAERO CC[C@H](O)C[NH+]1CCN(CC(=O)Nc2ccc(Br)c(C)c2)CC1 ZINC000118859321 643525040 /nfs/dbraw/zinc/52/50/40/643525040.db2.gz NNUBDXFVIBRDHG-HNNXBMFYSA-N 1 0 384.318 2.085 10 0 GEAERO C[NH+](C)C[C@@H](NC(=O)C(=O)Nc1ccc(Br)nc1)c1ccccc1 ZINC000151388728 643942087 /nfs/dbraw/zinc/94/20/87/643942087.db2.gz AFIMRKWMXZZNCN-CQSZACIVSA-N 1 0 391.269 2.202 10 0 GEAERO O=S(=O)(Cc1c(Cl)cccc1Cl)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000158910423 644166881 /nfs/dbraw/zinc/16/68/81/644166881.db2.gz MKDFUZCEAMLZGQ-GFCCVEGCSA-N 1 0 381.325 2.260 10 0 GEAERO C[NH+](C)[C@@H]1CCN(C(=O)NCCc2ccc(I)s2)C1 ZINC000170836721 644290736 /nfs/dbraw/zinc/29/07/36/644290736.db2.gz XJWUBTGJDIOAOY-SNVBAGLBSA-N 1 0 393.294 2.241 10 0 GEAERO O[C@H](COc1cccc(Br)c1)C[N@@H+]1CCC[C@H](C2OCCO2)C1 ZINC000171140437 644313684 /nfs/dbraw/zinc/31/36/84/644313684.db2.gz SMEAQRYBKBYKJX-ZFWWWQNUSA-N 1 0 386.286 2.274 10 0 GEAERO C[C@@H]1[NH2+]CCC[C@H]1NC(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000193492072 645278332 /nfs/dbraw/zinc/27/83/32/645278332.db2.gz BFFHGRDKJZXHPW-OUCADQQQSA-N 1 0 380.286 2.059 10 0 GEAERO COc1ccc(Br)c(NC(=O)NC[C@@H](O)C[NH+]2CCCCC2)c1 ZINC000195459844 645380462 /nfs/dbraw/zinc/38/04/62/645380462.db2.gz ADLVESBSWKIMIM-GFCCVEGCSA-N 1 0 386.290 2.426 10 0 GEAERO O=C(CCn1cc(Br)cn1)NCC1(C[NH+]2CCCC2)CCOCC1 ZINC000223587971 645387170 /nfs/dbraw/zinc/38/71/70/645387170.db2.gz SQLOYXRRKGSXJC-UHFFFAOYSA-N 1 0 399.333 2.045 10 0 GEAERO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)c1ccc(I)c(O)c1 ZINC000230894627 645402087 /nfs/dbraw/zinc/40/20/87/645402087.db2.gz OBVJGERHXTXYTK-CMPLNLGQSA-N 1 0 386.233 2.306 10 0 GEAERO CN(CC(=O)Nc1ccccc1I)[C@@H]1CCC[NH2+]CC1 ZINC000231669842 645404198 /nfs/dbraw/zinc/40/41/98/645404198.db2.gz NMLLQDMUSVQCGY-GFCCVEGCSA-N 1 0 387.265 2.304 10 0 GEAERO CC(=O)N[C@H](CC(=O)N[C@@H]1CCC[C@@H]1C[NH3+])c1ccc(Br)cc1 ZINC000236728692 645418600 /nfs/dbraw/zinc/41/86/00/645418600.db2.gz XVOWLEQAECFDEV-FVQBIDKESA-N 1 0 382.302 2.260 10 0 GEAERO CCOc1ccc(S(=O)(=O)N[C@H]2CCC[C@H]2C[NH3+])cc1Br ZINC000236866316 645420068 /nfs/dbraw/zinc/42/00/68/645420068.db2.gz ZXEBDQFRDWQXOS-GWCFXTLKSA-N 1 0 377.304 2.254 10 0 GEAERO CCOc1ccc(S(=O)(=O)N[C@@H]2CCC[C@@H]2C[NH3+])cc1Br ZINC000236865704 645420160 /nfs/dbraw/zinc/42/01/60/645420160.db2.gz ZXEBDQFRDWQXOS-ZWNOBZJWSA-N 1 0 377.304 2.254 10 0 GEAERO CC[C@H](C)[C@@H]([NH3+])C(=O)NCc1ccc(Br)cc1N1CCOCC1 ZINC000237079539 645421656 /nfs/dbraw/zinc/42/16/56/645421656.db2.gz VLFATPZGFPFLTC-BLLLJJGKSA-N 1 0 384.318 2.275 10 0 GEAERO Cc1cc(N2C[C@@H](C(=O)N3CCC[C@H]3C[NH3+])CC2=O)ccc1Br 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GEAERO C[C@H](NC(=O)C1(C[NH3+])CCOCC1)c1cc2c(cc1Br)OCCO2 ZINC000261922025 645612617 /nfs/dbraw/zinc/61/26/17/645612617.db2.gz KKODJMTYHUDPBY-NSHDSACASA-N 1 0 399.285 2.153 10 0 GEAERO CC(C)(C(=O)Nc1ccc(I)cc1F)N1CC[NH2+]CC1 ZINC000577887996 652226327 /nfs/dbraw/zinc/22/63/27/652226327.db2.gz DYYWKYHAIYMOGE-UHFFFAOYSA-N 1 0 391.228 2.053 10 0 GEAERO CN(CC[N@H+](C)CCO)Cc1cc(Cl)ccc1I ZINC000598919440 652839993 /nfs/dbraw/zinc/83/99/93/652839993.db2.gz SSUKVYLLRBULOD-UHFFFAOYSA-N 1 0 382.673 2.301 10 0 GEAERO [NH3+]C[C@@H]1CN(c2ncc(I)cn2)CC[C@@H]1C(F)(F)F ZINC000600952617 652945359 /nfs/dbraw/zinc/94/53/59/652945359.db2.gz QJVHNFOGSSVXDR-APPZFPTMSA-N 1 0 386.159 2.045 10 0 GEAERO O=C(Nc1n[nH]c(-c2ccccc2Br)n1)[C@@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC000895597949 653842590 /nfs/dbraw/zinc/84/25/90/653842590.db2.gz KPIFIXLSERWVJA-GWCFXTLKSA-N 1 0 392.257 2.036 10 0 GEAERO CCOC(=O)c1ncc(Br)c(N2C[C@@H]3CCC[N@@H+]3C[C@H]2CC)n1 ZINC000892828496 654365638 /nfs/dbraw/zinc/36/56/38/654365638.db2.gz LLQXUALKZMDZAS-NEPJUHHUSA-N 1 0 383.290 2.479 10 0 GEAERO C[NH+](C)Cc1ccc(N2CCN(C(=O)C[C@H]3CSCCS3)CC2)nc1 ZINC000151455128 531502575 /nfs/dbraw/zinc/50/25/75/531502575.db2.gz KRGBIISHTFDGAX-INIZCTEOSA-N 1 0 380.583 2.031 10 0 GEAERO CC[C@@H]1CN(C(=O)Cc2cc(F)ccc2Br)CC[N@@H+]1C[C@@H](C)O ZINC000153107687 531589268 /nfs/dbraw/zinc/58/92/68/531589268.db2.gz HBUQTSSACAFBLK-IUODEOHRSA-N 1 0 387.293 2.434 10 0 GEAERO CC[C@@H]1CN(C(=O)Cc2cc(Br)ccc2F)CC[N@@H+]1C[C@@H](C)O ZINC000153108177 531589949 /nfs/dbraw/zinc/58/99/49/531589949.db2.gz LGDRGTKICRLCPW-IUODEOHRSA-N 1 0 387.293 2.434 10 0 GEAERO CCOC(=O)C1CC[NH+](C[C@H](O)COc2cccc(Br)c2)CC1 ZINC000046345328 531701129 /nfs/dbraw/zinc/70/11/29/531701129.db2.gz QBKSXOSPHKNYAP-HNNXBMFYSA-N 1 0 386.286 2.464 10 0 GEAERO CCOC(=O)[C@@H]1CCC[N@H+](C[C@H](O)COc2cccc(Br)c2)C1 ZINC000046345951 531702315 /nfs/dbraw/zinc/70/23/15/531702315.db2.gz YQPFZBNZJAYALT-HIFRSBDPSA-N 1 0 386.286 2.464 10 0 GEAERO Cn1cc(NC(=O)N2CCC([NH+]3CC=CC3)CC2)cc(Br)c1=O 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387.933 2.004 10 0 GEAERO Cc1ccc(I)c(C(=O)N2CCO[C@@H](C[NH+](C)C)C2)c1 ZINC000116783570 531960977 /nfs/dbraw/zinc/96/09/77/531960977.db2.gz RLOAMRMEPRCIMA-LBPRGKRZSA-N 1 0 388.249 2.002 10 0 GEAERO CC(=O)Nc1cc(F)c(S(=O)(=O)N2CC[N@@H+]3CCC[C@@H]3C2)c(F)c1Cl ZINC000173135062 531990329 /nfs/dbraw/zinc/99/03/29/531990329.db2.gz XYCAMTLAMUJRLV-SNVBAGLBSA-N 1 0 393.843 2.045 10 0 GEAERO CC[C@@H]1CN([C@H](C(=O)OC)c2cccc(Br)c2)CC[N@@H+]1C[C@@H](C)O ZINC000120862205 532000306 /nfs/dbraw/zinc/00/03/06/532000306.db2.gz OTHBVWBPLBHUFU-XYPHTWIQSA-N 1 0 399.329 2.440 10 0 GEAERO C[NH+](C)C[C@H]1CN(C(=O)NCc2cc(Cl)ccc2OC(F)F)CCO1 ZINC000173771079 532032659 /nfs/dbraw/zinc/03/26/59/532032659.db2.gz DBPRKHAQZMDIQD-ZDUSSCGKSA-N 1 0 377.819 2.413 10 0 GEAERO CC(=O)Nc1cc(F)c(S(=O)(=O)N[C@H]2C[N@H+](C(C)C)C[C@H]2C)cc1Cl ZINC000173885082 532040505 /nfs/dbraw/zinc/04/05/05/532040505.db2.gz MARYYTQCTPXUIJ-BMIGLBTASA-N 1 0 391.896 2.445 10 0 GEAERO CC[C@H](O)C[NH+]1CCN(Cc2cc(OC)c(OC)cc2Br)CC1 ZINC000174096111 532048997 /nfs/dbraw/zinc/04/89/97/532048997.db2.gz FSAPMDYIVFYORP-AWEZNQCLSA-N 1 0 387.318 2.355 10 0 GEAERO CC[C@H](O)C[NH+]1CCN(C[C@@H](O)COc2c(Cl)cccc2Cl)CC1 ZINC000174089905 532049180 /nfs/dbraw/zinc/04/91/80/532049180.db2.gz PFSPPSATDKVXJA-UONOGXRCSA-N 1 0 377.312 2.122 10 0 GEAERO CC[N@@H+]1CCC[C@H](NC(=O)C(=O)Nc2c(F)cc(Br)cc2F)C1 ZINC000174768264 532078633 /nfs/dbraw/zinc/07/86/33/532078633.db2.gz CEHSHRURIKHVLM-JTQLQIEISA-N 1 0 390.228 2.266 10 0 GEAERO C[NH+](C)C[C@H]1CN(Cc2cc(Br)c3c(c2)OCCCO3)CCO1 ZINC000128195256 532161979 /nfs/dbraw/zinc/16/19/79/532161979.db2.gz PXXIOCMOKOYOPS-AWEZNQCLSA-N 1 0 385.302 2.373 10 0 GEAERO C[N@H+](C[C@H]1CC(c2ccc(Cl)cc2)=NO1)C1CCN(S(C)(=O)=O)CC1 ZINC000179617762 532237911 /nfs/dbraw/zinc/23/79/11/532237911.db2.gz MPWIEMJYDSWDPR-MRXNPFEDSA-N 1 0 385.917 2.189 10 0 GEAERO C[C@@H](O)C[NH+]1CCC(CN(C)C(=O)Nc2ccc(Br)nc2)CC1 ZINC000181242396 532293928 /nfs/dbraw/zinc/29/39/28/532293928.db2.gz WBWWULCNCXTDSE-GFCCVEGCSA-N 1 0 385.306 2.401 10 0 GEAERO C[C@@H](O)C[N@@H+]1CCN(C(=O)CCc2cc(F)ccc2Br)C[C@H]1C ZINC000182578429 532314999 /nfs/dbraw/zinc/31/49/99/532314999.db2.gz FZHPZNCTSMEUQG-CHWSQXEVSA-N 1 0 387.293 2.434 10 0 GEAERO CSc1ccc(S(=O)(=O)NC[C@H](O)C[NH+]2CCCCC2)cc1Cl ZINC000185688744 532338420 /nfs/dbraw/zinc/33/84/20/532338420.db2.gz BIHWOUUBVAWLTA-LBPRGKRZSA-N 1 0 378.947 2.187 10 0 GEAERO CC[N@@H+]1CCC[C@H](NC(=O)C(=O)Nc2cc(F)c(Br)cc2C)C1 ZINC000187127673 532343261 /nfs/dbraw/zinc/34/32/61/532343261.db2.gz BQOLFTKHISBGFR-NSHDSACASA-N 1 0 386.265 2.436 10 0 GEAERO O=C(CCc1cc(F)ccc1Br)NC[C@H](O)C[NH+]1CCCCC1 ZINC000183662725 532327615 /nfs/dbraw/zinc/32/76/15/532327615.db2.gz HAKBABYTQGMOOQ-HNNXBMFYSA-N 1 0 387.293 2.484 10 0 GEAERO CC[C@@H]1CN(C(=O)NCc2cccc(Br)c2)CC[N@@H+]1C[C@@H](C)O ZINC000184979432 532336381 /nfs/dbraw/zinc/33/63/81/532336381.db2.gz YFYVUTYLNMSGAM-CZUORRHYSA-N 1 0 384.318 2.436 10 0 GEAERO CC[C@H]1CN(C(=O)NCc2cccc(Br)c2)CC[N@@H+]1C[C@@H](C)O ZINC000184979452 532336467 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CCOCC[N@@H+]1CCN([C@@H](C(N)=O)c2cccc(Br)c2)C[C@H]1CC ZINC000245920523 532527254 /nfs/dbraw/zinc/52/72/54/532527254.db2.gz WTTUSXUYJOTJKI-IAGOWNOFSA-N 1 0 398.345 2.408 10 0 GEAERO Cc1ccc(Br)c(NC(=O)C(=O)N2C[C@@H]3CCC[N@H+]3C[C@H]2C)c1 ZINC000249231593 532562312 /nfs/dbraw/zinc/56/23/12/532562312.db2.gz VQHSIPXMEKFNIJ-OLZOCXBDSA-N 1 0 380.286 2.391 10 0 GEAERO COc1cc(CN2C[C@H]([NH3+])[C@@H](C)C2)cc(I)c1OC ZINC000262080928 532583828 /nfs/dbraw/zinc/58/38/28/532583828.db2.gz TVCQAPQYDXEODW-CABZTGNLSA-N 1 0 376.238 2.087 10 0 GEAERO Cc1cc(Br)cnc1N1CCC[C@@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000261947128 532579298 /nfs/dbraw/zinc/57/92/98/532579298.db2.gz VUKCLWBZPZSXKN-ZFWWWQNUSA-N 1 0 381.318 2.237 10 0 GEAERO OCC[N@@H+]1CCC[C@H](NCc2ncc(Br)cc2Br)C1 ZINC000384434394 532703372 /nfs/dbraw/zinc/70/33/72/532703372.db2.gz WBZYMPLMJROCDI-NSHDSACASA-N 1 0 393.123 2.153 10 0 GEAERO C[C@H](c1ccccc1)N1CC[C@H]([NH2+]C[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)C1 ZINC000328626108 206235380 /nfs/dbraw/zinc/23/53/80/206235380.db2.gz LJIUDQDUAMAAHA-DCZASFAJSA-N 1 0 381.524 2.365 10 0 GEAERO Nc1[nH]cc(C=CCNC(=O)c2cc(Br)c(Br)[nH]2)[nH+]1 ZINC000013472191 206295108 /nfs/dbraw/zinc/29/51/08/206295108.db2.gz QKJAXHBFQSBDAR-OWOJBTEDSA-N 1 0 389.051 2.288 10 0 in-vivo GEAERO O=C(c1cn(CCC[NH2+]Cc2ccc3ccccc3c2)nn1)N1CCOCC1 ZINC000012452093 206902248 /nfs/dbraw/zinc/90/22/48/206902248.db2.gz ZQLJXUUODBPGRE-UHFFFAOYSA-N 1 0 379.464 2.084 10 0 GEAERO CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1ccco1)C2 ZINC000014532474 207022054 /nfs/dbraw/zinc/02/20/54/207022054.db2.gz LXPLYCUCTZFBKR-INIZCTEOSA-N 1 0 386.496 2.252 10 0 GEAERO CN(Cc1ccon1)[C@@H]1CCc2c(c(C(=O)NCCc3ccccc3)nn2C)C1 ZINC000014732071 207026690 /nfs/dbraw/zinc/02/66/90/207026690.db2.gz LJNUNBRKOCTXFD-GOSISDBHSA-N 1 0 393.491 2.370 10 0 GEAERO CSCCC[NH2+][C@@H]1CCc2c(c(C(=O)N(C)Cc3ccco3)nn2C)C1 ZINC000014745853 207027522 /nfs/dbraw/zinc/02/75/22/207027522.db2.gz QETHADNEZRTGCT-CQSZACIVSA-N 1 0 376.526 2.485 10 0 GEAERO 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/nfs/dbraw/zinc/47/91/25/645479125.db2.gz XXHWGVIHEINEMA-RYUDHWBXSA-N 1 0 398.472 2.374 10 0 GEAERO CC[C@@H]1C[N@@H+]2CCC[C@H]2CN1Cc1nnnn1-c1ccccc1Br ZINC000246358407 645481535 /nfs/dbraw/zinc/48/15/35/645481535.db2.gz WYGCSGKKPGIDRW-KGLIPLIRSA-N 1 0 391.317 2.483 10 0 GEAERO C[C@H](C(=O)Nc1cccc(I)c1)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000246774098 645493603 /nfs/dbraw/zinc/49/36/03/645493603.db2.gz YWUSBGCSEPQOEB-DOMZBBRYSA-N 1 0 399.276 2.398 10 0 GEAERO O[C@@H](COc1ccc(Cl)cc1Cl)C[N@@H+]1CC[C@@H](N2CCOCC2)C1 ZINC000246805347 645495487 /nfs/dbraw/zinc/49/54/87/645495487.db2.gz BHOOMVROUTYYLI-HUUCEWRRSA-N 1 0 375.296 2.140 10 0 GEAERO C[C@H](O)C[N@@H+]1CCN(C[C@@H](O)COc2c(Cl)cccc2Cl)C[C@H]1C ZINC000247808129 645519555 /nfs/dbraw/zinc/51/95/55/645519555.db2.gz UAFUKOGUMCZQHR-HZSPNIEDSA-N 1 0 377.312 2.120 10 0 GEAERO Cc1ccc(NC(=O)C(=O)N2C[C@H]3CCC[N@H+]3C[C@H]2C)c(Br)c1 ZINC000249214702 645550151 /nfs/dbraw/zinc/55/01/51/645550151.db2.gz SXFVVCCUFHXLMY-CHWSQXEVSA-N 1 0 380.286 2.391 10 0 GEAERO O=C([C@H]1CCN(c2cccc(Br)c2)C1=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000249820669 645561275 /nfs/dbraw/zinc/56/12/75/645561275.db2.gz GHNPPJXIGBRITG-JKSUJKDBSA-N 1 0 392.297 2.109 10 0 GEAERO [NH3+]C1(C(=O)NC2CCN(Cc3ccc(Br)cc3)CC2)CCOCC1 ZINC000261762934 645598187 /nfs/dbraw/zinc/59/81/87/645598187.db2.gz GANSUVILKZTHRI-UHFFFAOYSA-N 1 0 396.329 2.038 10 0 GEAERO C[NH2+][C@@H](C)CNC(=O)CCCOc1ccc(I)cc1 ZINC000261818902 645602955 /nfs/dbraw/zinc/60/29/55/645602955.db2.gz UFWUTQMODWQTTK-NSHDSACASA-N 1 0 376.238 2.174 10 0 GEAERO CCN(CCOc1ccc(Br)cc1)C(=O)C1(C[NH3+])CCOCC1 ZINC000262089305 645616401 /nfs/dbraw/zinc/61/64/01/645616401.db2.gz CXWGSMXYHPFDAK-UHFFFAOYSA-N 1 0 385.302 2.432 10 0 GEAERO CC[C@H](C)[C@@H]([NH3+])C(=O)N1CCC[C@H](C(=O)Nc2ccc(Br)cn2)C1 ZINC000262112927 645617778 /nfs/dbraw/zinc/61/77/78/645617778.db2.gz HGMYYXRFJVXJAT-SLEUVZQESA-N 1 0 397.317 2.395 10 0 GEAERO CCOC(=O)c1cc2cc(S(=O)(=O)N[C@H]3CCC[C@H]3C[NH3+])ccc2s1 ZINC000262130458 645619038 /nfs/dbraw/zinc/61/90/38/645619038.db2.gz WRUSMHYOYXQDKX-FZMZJTMJSA-N 1 0 382.507 2.484 10 0 GEAERO C[C@@H](NC(=O)C1(S(C)(=O)=O)CC[NH2+]CC1)c1cc(Cl)ccc1Cl ZINC000262283329 645624513 /nfs/dbraw/zinc/62/45/13/645624513.db2.gz XMINMJRVRPVCMW-SNVBAGLBSA-N 1 0 379.309 2.337 10 0 GEAERO CC[C@@H](c1ccc(Br)cc1)N1CCN(C(=O)[C@H]([NH3+])COC)CC1 ZINC000262320776 645626902 /nfs/dbraw/zinc/62/69/02/645626902.db2.gz QHGPECAQIXNPKF-CVEARBPZSA-N 1 0 384.318 2.018 10 0 GEAERO [NH3+]C[C@@H]1CCC[C@H]1NC(=O)[C@H]1CC(=O)N(c2cccc(Br)c2)C1 ZINC000262633898 645641235 /nfs/dbraw/zinc/64/12/35/645641235.db2.gz PBWAOTBBROCIAO-SLEUVZQESA-N 1 0 380.286 2.046 10 0 GEAERO COc1cc(I)c(Cl)cc1C(=O)N1C[C@H](C)[C@H]([NH3+])C1 ZINC000423952012 648605182 /nfs/dbraw/zinc/60/51/82/648605182.db2.gz MLLMZOFGHTUDQY-WRWORJQWSA-N 1 0 394.640 2.372 10 0 GEAERO O=C(c1cc(Br)ccc1Br)N1CCO[C@@H]2C[NH2+]C[C@@H]21 ZINC000638351557 652886949 /nfs/dbraw/zinc/88/69/49/652886949.db2.gz BLBIAHWSQLMJLB-NWDGAFQWSA-N 1 0 390.075 2.024 10 0 GEAERO C[NH2+]C[C@@H](C)NS(=O)(=O)c1cc(Br)sc1Br ZINC000701867405 653319598 /nfs/dbraw/zinc/31/95/98/653319598.db2.gz LMNHNGBXWBOECZ-RXMQYKEDSA-N 1 0 392.138 2.159 10 0 GEAERO C[C@@H](Cc1ccccc1Br)NC(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000152622710 531562336 /nfs/dbraw/zinc/56/23/36/531562336.db2.gz PZRVIYYHPAWOJH-DZGCQCFKSA-N 1 0 384.318 2.352 10 0 GEAERO C[NH+](C)C[C@@H]1CN(Cc2nc(-c3cc(Br)cs3)no2)CCO1 ZINC000155305262 531674492 /nfs/dbraw/zinc/67/44/92/531674492.db2.gz RQSKJAVHIXWDQC-LLVKDONJSA-N 1 0 387.303 2.323 10 0 GEAERO Cc1cc(NC(=O)[C@H](C)N2CCO[C@H](C[NH+](C)C)C2)ccc1Br ZINC000155367365 531680143 /nfs/dbraw/zinc/68/01/43/531680143.db2.gz OEWZUDKRRISVIK-DZGCQCFKSA-N 1 0 384.318 2.347 10 0 GEAERO NC(=O)CC[C@H]1CCC[N@H+](C[C@H](O)COc2cccc(Br)c2)C1 ZINC000170731726 531890873 /nfs/dbraw/zinc/89/08/73/531890873.db2.gz XHUHTTKHDFWUPC-HIFRSBDPSA-N 1 0 385.302 2.166 10 0 GEAERO COCC[N@@H+]1CCN([C@H](C(=O)OC)c2cccc(Br)c2)C[C@@H]1C ZINC000120864239 532000642 /nfs/dbraw/zinc/00/06/42/532000642.db2.gz PRXUNZUQBZECAI-BBRMVZONSA-N 1 0 385.302 2.316 10 0 GEAERO CC[C@@H](O)C[NH+]1CCN(C[C@H](O)COc2ccc(Cl)cc2Cl)CC1 ZINC000174086592 532049435 /nfs/dbraw/zinc/04/94/35/532049435.db2.gz UUSWBCIKRZJUAG-CABCVRRESA-N 1 0 377.312 2.122 10 0 GEAERO CC(C)[N@H+]1C[C@H](NC(=O)c2cc(Cn3cc(Br)cn3)on2)[C@@H](C)C1 ZINC000122129051 532058152 /nfs/dbraw/zinc/05/81/52/532058152.db2.gz KWXDGDRDPCMAIV-NHYWBVRUSA-N 1 0 396.289 2.140 10 0 GEAERO C[C@@H](O)C[N@@H+]1CCN(C(=O)CCc2cc(Br)cs2)C[C@@H]1C ZINC000174305111 532060050 /nfs/dbraw/zinc/06/00/50/532060050.db2.gz NGVZFCRPCQAQBS-NWDGAFQWSA-N 1 0 375.332 2.357 10 0 GEAERO CC[N@@H+]1CCC[C@@H](NC(=O)C(=O)Nc2cc(F)c(Br)cc2F)C1 ZINC000122766820 532082510 /nfs/dbraw/zinc/08/25/10/532082510.db2.gz GIOOYVDBTPISNI-SECBINFHSA-N 1 0 390.228 2.266 10 0 GEAERO COc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H]([NH+](C)C)C2)cc1Br ZINC000124009220 532112455 /nfs/dbraw/zinc/11/24/55/532112455.db2.gz QEYJAAQNDCDHGN-MFKMUULPSA-N 1 0 377.304 2.028 10 0 GEAERO C[C@@H]1CN(S(=O)(=O)c2cc(Br)cnc2Cl)C[C@@H]1[NH+](C)C ZINC000124023448 532112537 /nfs/dbraw/zinc/11/25/37/532112537.db2.gz SMGZKVZUCHEHDH-SCZZXKLOSA-N 1 0 382.711 2.068 10 0 GEAERO COc1ccc(Br)cc1S(=O)(=O)N1C[C@H]([NH+](C)C)[C@@H](C)C1 ZINC000124029076 532113172 /nfs/dbraw/zinc/11/31/72/532113172.db2.gz JDOBEBPCAGQQJM-JQWIXIFHSA-N 1 0 377.304 2.028 10 0 GEAERO CC[N@@H+]1CCC[C@@H]1CN(C)C(=O)C(=O)Nc1ccc(F)cc1Br ZINC000176901291 532154217 /nfs/dbraw/zinc/15/42/17/532154217.db2.gz JFUCKBOLDHYTOL-GFCCVEGCSA-N 1 0 386.265 2.469 10 0 GEAERO COc1ccc(C(=O)N2CC[N@@H+]3CCC[C@H]3C2)cc1I ZINC000178231787 532197228 /nfs/dbraw/zinc/19/72/28/532197228.db2.gz SYAAGENWIGIJTQ-LBPRGKRZSA-N 1 0 386.233 2.220 10 0 GEAERO CC(C)Oc1ccc(Br)cc1NC(=O)C(=O)N1CC[C@H]([NH+](C)C)C1 ZINC000136181028 532283081 /nfs/dbraw/zinc/28/30/81/532283081.db2.gz QVZIYXIDBYJMTR-ZDUSSCGKSA-N 1 0 398.301 2.337 10 0 GEAERO CC[N@@H+]1CCC[C@H](NC(=O)C(=O)Nc2ccc(Cl)c(OC(F)F)c2)C1 ZINC000181741413 532305867 /nfs/dbraw/zinc/30/58/67/532305867.db2.gz YCVBQGNPNBQGGT-NSHDSACASA-N 1 0 375.803 2.480 10 0 GEAERO CC[N@@H+]1CCC[C@@H](NC(=O)C(=O)Nc2cc(F)c(Br)cc2C)C1 ZINC000187127695 532343241 /nfs/dbraw/zinc/34/32/41/532343241.db2.gz BQOLFTKHISBGFR-LLVKDONJSA-N 1 0 386.265 2.436 10 0 GEAERO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)c1cc2c(cc1Br)NC(=O)CO2 ZINC000183607267 532326454 /nfs/dbraw/zinc/32/64/54/532326454.db2.gz YFFPPUJORGMRQQ-WDEREUQCSA-N 1 0 394.269 2.089 10 0 GEAERO CN(C)S(=O)(=O)c1cccc(C[N@H+]2C[C@@H](c3ccsc3)[C@H](CO)C2)c1 ZINC000188123116 532346765 /nfs/dbraw/zinc/34/67/65/532346765.db2.gz TXYYTQJGZFPEGN-WMZOPIPTSA-N 1 0 380.535 2.206 10 0 GEAERO C[C@H]1C(=O)NCCC[N@H+]1CCCOc1cccc(I)c1 ZINC000189102679 532350944 /nfs/dbraw/zinc/35/09/44/532350944.db2.gz VGJUMFFSNCELMA-LBPRGKRZSA-N 1 0 388.249 2.271 10 0 GEAERO CCC[C@H](C(=O)N1CCCN(c2nnc(C(F)(F)F)s2)CC1)[NH+](C)C ZINC000190214651 532355263 /nfs/dbraw/zinc/35/52/63/532355263.db2.gz VZRRAUBXZACSEK-LLVKDONJSA-N 1 0 379.452 2.326 10 0 GEAERO CCC[C@@H](C(=O)N1CCCN(c2nnc(C(F)(F)F)s2)CC1)[NH+](C)C ZINC000190214634 532355394 /nfs/dbraw/zinc/35/53/94/532355394.db2.gz VZRRAUBXZACSEK-NSHDSACASA-N 1 0 379.452 2.326 10 0 GEAERO CC[N@@H+]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(OC(F)F)c(Cl)c2)C1 ZINC000194150904 532441941 /nfs/dbraw/zinc/44/19/41/532441941.db2.gz WODCQSYHJYKXDF-LLVKDONJSA-N 1 0 375.803 2.480 10 0 GEAERO CC(=O)N(C)C1CC[NH+](C[C@H](O)COc2cccc(Br)c2)CC1 ZINC000194918977 532463647 /nfs/dbraw/zinc/46/36/47/532463647.db2.gz LXZVKSNFLVDBKQ-INIZCTEOSA-N 1 0 385.302 2.132 10 0 GEAERO C[C@H]1C[N@@H+]2CCC[C@H]2CN1CCS(=O)(=O)c1cccc(Br)c1 ZINC000246488960 532540026 /nfs/dbraw/zinc/54/00/26/532540026.db2.gz IFZLYPGSNVAERH-ZFWWWQNUSA-N 1 0 387.343 2.391 10 0 GEAERO C[C@@H]1CN(Cc2cc3c(cc2Br)OCO3)C[C@H]1N1CCOCC1 ZINC000246631555 532543259 /nfs/dbraw/zinc/54/32/59/532543259.db2.gz ZMRFEPVTJSJTJY-IUODEOHRSA-N 1 0 383.286 2.330 10 0 GEAERO [NH3+][C@@H]1CC[C@@H]2CN(S(=O)(=O)c3cccc(Br)c3Cl)C[C@H]12 ZINC000262012972 532581104 /nfs/dbraw/zinc/58/11/04/532581104.db2.gz HROAOGNGSGHNGS-WCABBAIRSA-N 1 0 379.707 2.460 10 0 GEAERO C[C@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)c1ccc(I)c(O)c1 ZINC000300416434 532739230 /nfs/dbraw/zinc/73/92/30/532739230.db2.gz OBVJGERHXTXYTK-JQWIXIFHSA-N 1 0 386.233 2.306 10 0 GEAERO CCCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H]([NH2+]Cc1ccc(C)o1)C2 ZINC000014534139 207023610 /nfs/dbraw/zinc/02/36/10/207023610.db2.gz PGLIRWHPULEZLL-QGZVFWFLSA-N 1 0 399.539 2.229 10 0 GEAERO CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1cccc(OC)c1)C2 ZINC000014744897 207027710 /nfs/dbraw/zinc/02/77/10/207027710.db2.gz OJTQWANRNUJENB-QGZVFWFLSA-N 1 0 398.507 2.031 10 0 GEAERO CC(=O)N[C@H](CC(C)C)c1nnc2n1CC[N@@H+](Cc1ccc3c(c1)OCO3)CC2 ZINC000014962899 207035473 /nfs/dbraw/zinc/03/54/73/207035473.db2.gz CAPBJPGKBXOBPE-QGZVFWFLSA-N 1 0 399.495 2.288 10 0 GEAERO O=S(=O)(c1ccccc1Cl)N1CCc2nc(C3CC[NH2+]CC3)ncc2C1 ZINC000019368156 207117756 /nfs/dbraw/zinc/11/77/56/207117756.db2.gz UGTYGNKCQWHEIJ-UHFFFAOYSA-N 1 0 392.912 2.344 10 0 GEAERO CCN(CC)CC[NH2+][C@H]1CCc2c(c(C(=O)N(C)C)nn2Cc2ccccc2)C1 ZINC000020454947 207195300 /nfs/dbraw/zinc/19/53/00/207195300.db2.gz PJBJRVOHWBIKTE-IBGZPJMESA-N 1 0 397.567 2.422 10 0 GEAERO Cn1ccnc(N2CCC[C@H]([NH2+]Cc3csc(Br)c3)C2)c1=O ZINC000275550467 532878566 /nfs/dbraw/zinc/87/85/66/532878566.db2.gz NHIFQROYLBIWFR-LBPRGKRZSA-N 1 0 383.315 2.363 10 0 GEAERO COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](C(C)C)CC2 ZINC000020913115 207219434 /nfs/dbraw/zinc/21/94/34/207219434.db2.gz IUFSDWMMSABHSG-UHFFFAOYSA-N 1 0 388.512 2.168 10 0 GEAERO [NH3+][C@@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)[O-] ZINC000022048465 207247138 /nfs/dbraw/zinc/24/71/38/207247138.db2.gz ZPUBJRYDIOHUPW-HAYURNKSSA-N 1 0 378.538 2.432 10 0 in-vitro GEAERO CCC[N@@H+]1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(O)cccc3C[C@@H]21 ZINC000031274831 207380669 /nfs/dbraw/zinc/38/06/69/207380669.db2.gz GDFGTRDCCWFXTG-AOIWGVFYSA-N 1 0 395.569 2.136 10 0 in-man GEAERO [NH3+]C1(CNC(=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc32)CC1 ZINC000045391908 132423596 /nfs/dbraw/zinc/42/35/96/132423596.db2.gz RGWZIOREBVBEMI-UHFFFAOYSA-N 1 0 384.871 2.339 10 0 GEAERO NC(=O)c1sc2cc(N3CCC([NH3+])CC3)cc(OCc3cccnc3)c2c1N ZINC000136156204 136192955 /nfs/dbraw/zinc/19/29/55/136192955.db2.gz IYAKRYNBOPFKPO-UHFFFAOYSA-N 1 0 397.504 2.484 10 0 GEAERO Cc1ccc(NC(=O)N2CCN(c3cn[nH+]c(N4CCOCC4)c3)CC2)c(C)c1 ZINC000224331582 136206883 /nfs/dbraw/zinc/20/68/83/136206883.db2.gz HYDOFJAOYKKNSN-UHFFFAOYSA-N 1 0 396.495 2.284 10 0 GEAERO CN1CCN(C(=O)c2cn(CC[N@H+](C)Cc3cc4ccccc4s3)nn2)CC1 ZINC000299755312 209083227 /nfs/dbraw/zinc/08/32/27/209083227.db2.gz GVKARZZXZWZIDA-UHFFFAOYSA-N 1 0 398.536 2.012 10 0 GEAERO CC(C)c1ccccc1NC(=O)CCC(=O)NCC[N@@H+]1CCCC[C@@H]1CO ZINC000055341037 570691808 /nfs/dbraw/zinc/69/18/08/570691808.db2.gz OBRGXLNVDJQTDO-QGZVFWFLSA-N 1 0 375.513 2.492 10 0 GEAERO COCCN1C(=O)C[C@@H](C[NH2+][C@H]2CCc3ccccc3C2)[C@@H]1c1cnn(C)c1 ZINC000275627563 570697888 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GEAERO C[NH2+]CCN(C)S(=O)(=O)c1cc(Br)sc1Br ZINC000069801985 643040695 /nfs/dbraw/zinc/04/06/95/643040695.db2.gz XWVRTCFAKCKGMP-UHFFFAOYSA-N 1 0 392.138 2.113 10 0 GEAERO CC(=O)N[C@@H]1CCC[N@H+](Cn2ccc(=O)c3cccc(Br)c32)C1 ZINC000105604436 643211379 /nfs/dbraw/zinc/21/13/79/643211379.db2.gz LKYXNXHPPJFTKF-CYBMUJFWSA-N 1 0 378.270 2.322 10 0 GEAERO COc1ccc(CN2CC[N@H+](C[C@@H](C)O)[C@H](C)C2)c(Br)c1OC ZINC000106097759 643220635 /nfs/dbraw/zinc/22/06/35/643220635.db2.gz FQWAEILEEUMTEK-CHWSQXEVSA-N 1 0 387.318 2.353 10 0 GEAERO C[NH+](C)[C@@H]1CCN(C(=O)N[C@H]2CCN(c3ccccc3Br)C2)C1 ZINC000111896795 643348777 /nfs/dbraw/zinc/34/87/77/643348777.db2.gz MEBFALACBKHKOV-UONOGXRCSA-N 1 0 381.318 2.373 10 0 GEAERO C[NH+](C)C[C@@H]1CN(C(=O)c2ccn(-c3cccc(Br)c3)n2)CCO1 ZINC000116795262 643469958 /nfs/dbraw/zinc/46/99/58/643469958.db2.gz QDCSRMHPVYMRSJ-OAHLLOKOSA-N 1 0 393.285 2.037 10 0 GEAERO C[C@H](Cc1cccc(Br)c1)NC(=O)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000117039329 643480594 /nfs/dbraw/zinc/48/05/94/643480594.db2.gz DNRZFMIEIJIGSD-CJNGLKHVSA-N 1 0 384.318 2.352 10 0 GEAERO C[NH+](C)C[C@@H]1CN(C(=O)Nc2ccccc2I)CCO1 ZINC000118788089 643522422 /nfs/dbraw/zinc/52/24/22/643522422.db2.gz MMPIPVPQAJZHLP-LLVKDONJSA-N 1 0 389.237 2.086 10 0 GEAERO CC[C@H](O)C[NH+]1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1 ZINC000118857541 643524949 /nfs/dbraw/zinc/52/49/49/643524949.db2.gz NOIQXNYYUHNPOI-INIZCTEOSA-N 1 0 384.318 2.166 10 0 GEAERO O=C(c1ccc(Br)cc1-n1cncn1)N1CC[N@@H+]2CCCC[C@H]2C1 ZINC000119552256 643557223 /nfs/dbraw/zinc/55/72/23/643557223.db2.gz XJDAZTDWUWLECI-AWEZNQCLSA-N 1 0 390.285 2.340 10 0 GEAERO CC[N@@H+]1CCC[C@@H]1CN(C)C(=O)C(=O)Nc1cc(F)ccc1Br ZINC000119921010 643579413 /nfs/dbraw/zinc/57/94/13/643579413.db2.gz NPPZUHGFVGQZSZ-GFCCVEGCSA-N 1 0 386.265 2.469 10 0 GEAERO C[C@H](C[NH2+][C@@H](C)CC(=O)Nc1ccc(Br)cc1)N1CCOCC1 ZINC000126149955 643722983 /nfs/dbraw/zinc/72/29/83/643722983.db2.gz FANZEMIUWWWGSU-UONOGXRCSA-N 1 0 384.318 2.477 10 0 GEAERO CC(=O)N1CCN(C(=O)[C@@H](C)[NH2+][C@@H](C)c2cccc(Br)c2)CC1 ZINC000130934842 643855978 /nfs/dbraw/zinc/85/59/78/643855978.db2.gz OCVSSWCOKOJBQX-QWHCGFSZSA-N 1 0 382.302 2.179 10 0 GEAERO COc1cc(Cl)c(S(=O)(=O)NC[C@H](O)C[NH+]2CCCCC2)cc1Cl ZINC000158978355 644170595 /nfs/dbraw/zinc/17/05/95/644170595.db2.gz LSEIRGRGPCMNQL-NSHDSACASA-N 1 0 397.324 2.127 10 0 GEAERO CC[C@@H](O)C[NH+]1CCN([C@H](C)C(=O)Nc2ccccc2Br)CC1 ZINC000174077351 644367856 /nfs/dbraw/zinc/36/78/56/644367856.db2.gz WQHKIKLAPYHJTK-ZIAGYGMSSA-N 1 0 384.318 2.165 10 0 GEAERO CC[N@@H+]1CCC[C@@H]1CN(C)Cn1nc(Br)nc1Br ZINC000175238819 644387808 /nfs/dbraw/zinc/38/78/08/644387808.db2.gz SANPVYOXLKIEBI-SECBINFHSA-N 1 0 381.116 2.177 10 0 GEAERO C[C@H]([NH2+]C[C@@H](O)COc1ccc(Cl)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000192930939 645231442 /nfs/dbraw/zinc/23/14/42/645231442.db2.gz HVRPVIUXYZEBJL-SWLSCSKDSA-N 1 0 384.885 2.078 10 0 GEAERO CC[N@@H+]1CCC[C@@H]1CN(C)C(=O)C(=O)Nc1ccc(Br)c(C)n1 ZINC000193421076 645271223 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COc1ccc(S(=O)(=O)N2C[C@@H](C)[C@H]([NH+](C)C)C2)cc1Br ZINC000228129664 645395195 /nfs/dbraw/zinc/39/51/95/645395195.db2.gz QEYJAAQNDCDHGN-ZWNOBZJWSA-N 1 0 377.304 2.028 10 0 GEAERO CC[C@H](C)[C@@H]([NH3+])C(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 ZINC000236920125 645421137 /nfs/dbraw/zinc/42/11/37/645421137.db2.gz VFEFSCXVVYCHLV-IINYFYTJSA-N 1 0 382.511 2.494 10 0 GEAERO C[C@H](O)C[N@@H+]1CCN(C[C@H](O)COc2c(Cl)cccc2Cl)C[C@@H]1C ZINC000247808360 645519863 /nfs/dbraw/zinc/51/98/63/645519863.db2.gz UAFUKOGUMCZQHR-IHRRRGAJSA-N 1 0 377.312 2.120 10 0 GEAERO CC[C@H]1CN(C(=O)NCc2ccc(Br)cc2)CC[N@@H+]1C[C@H](C)O ZINC000248482761 645529066 /nfs/dbraw/zinc/52/90/66/645529066.db2.gz JCOFTGRREXQHAE-BBRMVZONSA-N 1 0 384.318 2.436 10 0 GEAERO CC[C@H]1CN(C(=O)NCc2nc(C(F)(F)F)cs2)CC[N@@H+]1C[C@H](C)O ZINC000248509934 645529812 /nfs/dbraw/zinc/52/98/12/645529812.db2.gz ZJZMXFYZAGZNGU-QWRGUYRKSA-N 1 0 380.436 2.149 10 0 GEAERO COc1cc(Cl)c(S(=O)(=O)N[C@@H]2C[N@@H+](C(C)C)C[C@H]2C)cc1OC ZINC000248714147 645534468 /nfs/dbraw/zinc/53/44/68/645534468.db2.gz DMFOLSRONWLVKM-DGCLKSJQSA-N 1 0 376.906 2.364 10 0 GEAERO COc1cc(NC(=O)C(=O)N2C[C@@H]3CCC[N@@H+]3C[C@@H]2C)ccc1Br ZINC000249190833 645548402 /nfs/dbraw/zinc/54/84/02/645548402.db2.gz PFVHARYMDSTFCZ-AAEUAGOBSA-N 1 0 396.285 2.091 10 0 GEAERO COC[C@H](C)Oc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CCC[C@H]1C[NH3+] ZINC000249430902 645554143 /nfs/dbraw/zinc/55/41/43/645554143.db2.gz DWMMIJCVBZHELC-OBJOEFQTSA-N 1 0 376.906 2.159 10 0 GEAERO C[NH2+][C@H](C)CNS(=O)(=O)c1ccc(Br)cc1Br ZINC000261551551 645588064 /nfs/dbraw/zinc/58/80/64/645588064.db2.gz MFLABFGVQDFWQM-SSDOTTSWSA-N 1 0 386.109 2.098 10 0 GEAERO C[C@@H]1[C@H]([NH3+])CCN1S(=O)(=O)c1ccc(Br)cc1Br ZINC000261577994 645588631 /nfs/dbraw/zinc/58/86/31/645588631.db2.gz ORAVFLUFAJDWNE-GMSGAONNSA-N 1 0 398.120 2.322 10 0 GEAERO [NH3+][C@H](C(=O)Nc1nccn1Cc1ccc(Br)cc1)C1CCOCC1 ZINC000261618514 645590801 /nfs/dbraw/zinc/59/08/01/645590801.db2.gz CABGCYRRHSMDAX-HNNXBMFYSA-N 1 0 393.285 2.386 10 0 GEAERO [NH3+]C1(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CCOCC1 ZINC000261937885 645613317 /nfs/dbraw/zinc/61/33/17/645613317.db2.gz XAEZBAWCPJTGIK-UHFFFAOYSA-N 1 0 397.313 2.121 10 0 GEAERO [NH3+][C@@H]1CC[C@H]2CN(Cc3ccc(Br)cc3N3CCOCC3)C[C@@H]12 ZINC000261933294 645613477 /nfs/dbraw/zinc/61/34/77/645613477.db2.gz LTEKDWCUXDSUKO-IAOVAPTHSA-N 1 0 380.330 2.455 10 0 GEAERO C[C@H](NC(=O)C1(S(C)(=O)=O)CC[NH2+]CC1)c1cc(Cl)ccc1Cl ZINC000262283326 645624298 /nfs/dbraw/zinc/62/42/98/645624298.db2.gz XMINMJRVRPVCMW-JTQLQIEISA-N 1 0 379.309 2.337 10 0 GEAERO CC(=O)N[C@H](CC(=O)N[C@@H]1CCC[C@H]1C[NH3+])c1ccc(Br)cc1 ZINC000262651350 645641166 /nfs/dbraw/zinc/64/11/66/645641166.db2.gz XVOWLEQAECFDEV-NUEKZKHPSA-N 1 0 382.302 2.260 10 0 GEAERO C[N@@H+]1CC[C@H]2CN(C(=O)c3csc(I)c3)C[C@@H]2C1 ZINC000311131626 647281242 /nfs/dbraw/zinc/28/12/42/647281242.db2.gz WSNJHCFVWAFFCH-ONGXEEELSA-N 1 0 376.263 2.376 10 0 GEAERO OCC[N@@H+]1CCC[C@@H](NCc2c(Br)cncc2Br)C1 ZINC000394577300 647896604 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VZBULKOFOHHNRR-LLVKDONJSA-N 1 0 381.885 2.233 10 0 GEAERO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)c1cc2c(cc1Br)NC(=O)CO2 ZINC000183607246 532326520 /nfs/dbraw/zinc/32/65/20/532326520.db2.gz YFFPPUJORGMRQQ-GHMZBOCLSA-N 1 0 394.269 2.089 10 0 GEAERO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)Nc1ccc(Br)cc1F ZINC000190073648 532354648 /nfs/dbraw/zinc/35/46/48/532354648.db2.gz WODSLLKMJPRMPL-CMPLNLGQSA-N 1 0 384.249 2.222 10 0 GEAERO Cc1csc(C(=O)N2CCO[C@@H](C[NH+](C)C)C2)c1I ZINC000191679248 532362213 /nfs/dbraw/zinc/36/22/13/532362213.db2.gz ABTNZALZIXLBRJ-JTQLQIEISA-N 1 0 394.278 2.064 10 0 GEAERO COc1cc2c(cc1OC)[C@]13CC[N@@H+]4C/C(=C\CO)[C@H](C[C@H]41)C1=CCC(=O)N2[C@@H]13 ZINC000033902707 291116009 /nfs/dbraw/zinc/11/60/09/291116009.db2.gz XTGYWZXUYFAABL-LFKRQCONSA-N 1 0 394.471 2.013 10 0 biogenic,in-vitro GEAERO CC[C@@H](C)[C@@H]([NH3+])C(=O)N1CCC(C(=O)Nc2ccc(Br)cn2)CC1 ZINC000236945553 532500498 /nfs/dbraw/zinc/50/04/98/532500498.db2.gz GGRFSGWDZYIGDE-IAQYHMDHSA-N 1 0 397.317 2.395 10 0 GEAERO 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GEAERO C[C@H](C(=O)Nc1ccc(Br)cc1)[N@@H+]1C[C@@H](C)[C@@H](N2CCOCC2)C1 ZINC000246605160 645487385 /nfs/dbraw/zinc/48/73/85/645487385.db2.gz XSSYDAUVCKWWPH-CPUCHLNUSA-N 1 0 396.329 2.429 10 0 GEAERO C[C@H](O)CN1CCN(C(=O)[C@@H]2C[C@@H]2c2cccc(Br)c2)C[C@@H]1C ZINC000246751427 645493016 /nfs/dbraw/zinc/49/30/16/645493016.db2.gz NWJNKEHZUFZCAR-WRFANHODSA-N 1 0 381.314 2.466 10 0 GEAERO CC[C@@H]1CN(C(=O)Cc2ccc(Br)s2)CC[N@@H+]1C[C@H](C)O ZINC000246989533 645500996 /nfs/dbraw/zinc/50/09/96/645500996.db2.gz UYLOUCXLOQFONT-NWDGAFQWSA-N 1 0 375.332 2.357 10 0 GEAERO C[C@H]1C[N@@H+]2CCC[C@H]2CN1CC(=O)Nc1cccc(I)c1 ZINC000247100717 645504882 /nfs/dbraw/zinc/50/48/82/645504882.db2.gz IKJKMQLRBAGKNC-WFASDCNBSA-N 1 0 399.276 2.398 10 0 GEAERO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)N(C)Cc1c(F)cccc1Cl ZINC000247221401 645508026 /nfs/dbraw/zinc/50/80/26/645508026.db2.gz MINXSDYZICPDOO-OLZOCXBDSA-N 1 0 375.897 2.324 10 0 GEAERO C[C@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1ccc(F)cc1Br ZINC000247532511 645512707 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GEAERO [NH3+][C@@H](C(=O)Nc1nccn1Cc1ccc(Br)cc1)C1CCOCC1 ZINC000261618515 645591152 /nfs/dbraw/zinc/59/11/52/645591152.db2.gz CABGCYRRHSMDAX-OAHLLOKOSA-N 1 0 393.285 2.386 10 0 GEAERO C[NH2+][C@H](C)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1Br ZINC000261634930 645592413 /nfs/dbraw/zinc/59/24/13/645592413.db2.gz CSOCLQFMIFPPSL-SSDOTTSWSA-N 1 0 391.209 2.234 10 0 GEAERO [NH3+]CCNC(=O)[C@@H]1CCCN(c2ncc(Br)cc2C(F)(F)F)C1 ZINC000261918160 645611583 /nfs/dbraw/zinc/61/15/83/645611583.db2.gz RFMXHZBNHNAMGK-SECBINFHSA-N 1 0 395.223 2.154 10 0 GEAERO [NH3+]CCNC(=O)[C@H]1CCCN(c2ncc(Br)cc2C(F)(F)F)C1 ZINC000261918164 645611793 /nfs/dbraw/zinc/61/17/93/645611793.db2.gz RFMXHZBNHNAMGK-VIFPVBQESA-N 1 0 395.223 2.154 10 0 GEAERO [NH3+]C1(C(=O)NCc2cc(Br)ccc2OC(F)F)CCOCC1 ZINC000261952642 645614319 /nfs/dbraw/zinc/61/43/19/645614319.db2.gz ZIAHBBPINXAQFL-UHFFFAOYSA-N 1 0 379.201 2.175 10 0 GEAERO CCOC(=O)c1cc2cc(S(=O)(=O)N[C@H]3CCC[NH2+][C@H]3C)ccc2s1 ZINC000262369675 645628967 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2.430 10 0 GEAERO CC(C)[N@H+]1C[C@H](NC(=O)NCC(=O)Nc2ccc(Br)cc2)[C@@H](C)C1 ZINC000132397673 532214938 /nfs/dbraw/zinc/21/49/38/532214938.db2.gz ICLAXTWOMOWCBA-WFASDCNBSA-N 1 0 397.317 2.416 10 0 GEAERO CC(C)C[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)Nc1cccnc1Br ZINC000179907801 532249761 /nfs/dbraw/zinc/24/97/61/532249761.db2.gz HAYIFVCMZAJSHQ-GFCCVEGCSA-N 1 0 383.290 2.019 10 0 GEAERO C[C@@H](CC(=O)Nc1cccc(Br)c1)[NH2+][C@@H]1CCc2ncnn2C1 ZINC000180593334 532275757 /nfs/dbraw/zinc/27/57/57/532275757.db2.gz RYFFFAIGBQXOHI-SMDDNHRTSA-N 1 0 378.274 2.362 10 0 GEAERO C[NH+](C)C[C@H]1CN(Cc2cc3c(cc2Br)OCCCO3)CCO1 ZINC000182244492 532310935 /nfs/dbraw/zinc/31/09/35/532310935.db2.gz SKKARGPRMOEUBD-AWEZNQCLSA-N 1 0 385.302 2.373 10 0 GEAERO C[C@@H](C[N@H+](C)Cc1ccccc1)NC(=O)c1c[nH]c(=O)c(Br)c1 ZINC000182529945 532314397 /nfs/dbraw/zinc/31/43/97/532314397.db2.gz LXDFCEAHBCIGHF-LBPRGKRZSA-N 1 0 378.270 2.388 10 0 GEAERO CNC(=O)[C@H]([NH2+]CCCOc1cccc(I)c1)C(C)C ZINC000183664194 532327581 /nfs/dbraw/zinc/32/75/81/532327581.db2.gz KTBHIMONNWFXBN-CQSZACIVSA-N 1 0 390.265 2.420 10 0 GEAERO COC(=O)c1cc(Cl)ccc1S(=O)(=O)N[C@H](CC(C)C)C[NH+](C)C ZINC000188223725 532347455 /nfs/dbraw/zinc/34/74/55/532347455.db2.gz YYIMKQOPTHLNIN-CYBMUJFWSA-N 1 0 376.906 2.381 10 0 GEAERO C[C@@H](O)C[NH+]1CCC(CN(C)C(=O)Nc2cccc(Br)n2)CC1 ZINC000188580171 532348651 /nfs/dbraw/zinc/34/86/51/532348651.db2.gz RMJQRBGMBBZGFZ-GFCCVEGCSA-N 1 0 385.306 2.401 10 0 GEAERO COc1ccc(Br)c(NC(=O)C(=O)N2C[C@H]3CCC[N@@H+]3C[C@@H]2C)c1 ZINC000190104549 532354937 /nfs/dbraw/zinc/35/49/37/532354937.db2.gz FPJHSSCBGMXNOL-NWDGAFQWSA-N 1 0 396.285 2.091 10 0 GEAERO CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)Nc1cnc(Br)c(C)c1 ZINC000190360306 532355697 /nfs/dbraw/zinc/35/56/97/532355697.db2.gz BQEMEPUTWOBZBD-ZIAGYGMSSA-N 1 0 395.301 2.176 10 0 GEAERO Cc1ccc([C@@H](C[NH2+][C@@H](C)C2CCS(=O)(=O)CC2)N2CCOCC2)s1 ZINC000187329489 532343983 /nfs/dbraw/zinc/34/39/83/532343983.db2.gz RGIDSIQRNBIBTO-DOTOQJQBSA-N 1 0 386.583 2.233 10 0 GEAERO Cc1csc(C(=O)N2CCO[C@H](C[NH+](C)C)C2)c1I ZINC000191679233 532362337 /nfs/dbraw/zinc/36/23/37/532362337.db2.gz ABTNZALZIXLBRJ-SNVBAGLBSA-N 1 0 394.278 2.064 10 0 GEAERO C[C@@H](NC(=O)N1CC[C@H](N2CCOCC2)C1)c1ccc(Br)cn1 ZINC000373469086 532452592 /nfs/dbraw/zinc/45/25/92/532452592.db2.gz MCNKHNIARLDOLN-OCCSQVGLSA-N 1 0 383.290 2.021 10 0 GEAERO C[C@H]1CN(C(=O)c2ccc(F)cc2I)C[C@H]1[NH+](C)C ZINC000229729553 532490870 /nfs/dbraw/zinc/49/08/70/532490870.db2.gz DBAQPQWITUCXES-TVQRCGJNSA-N 1 0 376.213 2.452 10 0 GEAERO COc1cc(Br)c(CN2CC[N@H+](C[C@H](C)O)[C@H](C)C2)cc1OC ZINC000246910915 532545340 /nfs/dbraw/zinc/54/53/40/532545340.db2.gz AENXKAYPGQMWIP-OLZOCXBDSA-N 1 0 387.318 2.353 10 0 GEAERO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1CCS(=O)(=O)c1cccc(Br)c1 ZINC000246488949 532539949 /nfs/dbraw/zinc/53/99/49/532539949.db2.gz IFZLYPGSNVAERH-HIFRSBDPSA-N 1 0 387.343 2.391 10 0 GEAERO COc1ccc(S(=O)(=O)N[C@@H]2C[N@@H+](C(C)C)C[C@H]2C)cc1Br ZINC000246086047 532530596 /nfs/dbraw/zinc/53/05/96/532530596.db2.gz GGNJIJXZJPXUSX-BXUZGUMPSA-N 1 0 391.331 2.465 10 0 GEAERO CCOC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12 ZINC000001606465 212144110 /nfs/dbraw/zinc/14/41/10/212144110.db2.gz RUCIRQGFKSXMJJ-AZUAARDMSA-N 1 0 397.450 2.467 10 0 GEAERO Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCOCC2)[N@H+](CC2CCCCC2)C1 ZINC000012150891 221160688 /nfs/dbraw/zinc/16/06/88/221160688.db2.gz OYHPYFRHNIUCCT-MSOLQXFVSA-N 1 0 392.569 2.394 10 0 GEAERO OCCOc1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1 ZINC000013731095 221285627 /nfs/dbraw/zinc/28/56/27/221285627.db2.gz LFIKYLVZSGVOFY-UHFFFAOYSA-N 1 0 385.493 2.305 10 0 GEAERO CSCC[NH2+][C@@H]1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2C)C1 ZINC000014754034 221315965 /nfs/dbraw/zinc/31/59/65/221315965.db2.gz VMHQWODCDKQSQI-QGZVFWFLSA-N 1 0 384.549 2.429 10 0 GEAERO O[C@H](COc1ccc(CN2CCOCC2)cc1)C[N@@H+]1CCc2ccccc2C1 ZINC000015075298 221330780 /nfs/dbraw/zinc/33/07/80/221330780.db2.gz MTCTZZLMLFXYRH-QFIPXVFZSA-N 1 0 382.504 2.317 10 0 GEAERO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc(CN2c3ccnn3CCC2=O)cc1 ZINC000015724204 221341633 /nfs/dbraw/zinc/34/16/33/221341633.db2.gz IJKSZNZWMJWHFE-SFHVURJKSA-N 1 0 381.480 2.034 10 0 GEAERO CCc1cccc(NC(=O)N2CCN(c3cn[nH+]c(N4CCOCC4)c3)CC2)c1 ZINC000224331212 136206832 /nfs/dbraw/zinc/20/68/32/136206832.db2.gz LBUQSOWNCOMIKN-UHFFFAOYSA-N 1 0 396.495 2.230 10 0 GEAERO COc1cccc(CN2CCc3c(cc(C(=O)NCC[NH+]4CCCC4)n3C)C2)c1 ZINC000065211016 222111665 /nfs/dbraw/zinc/11/16/65/222111665.db2.gz NGWIBXFDWPIXDD-UHFFFAOYSA-N 1 0 396.535 2.418 10 0 GEAERO CCc1nc2c(n1C)CN(CC(=O)NC1CC[NH+](Cc3ccccc3)CC1)CC2 ZINC000065293037 222120324 /nfs/dbraw/zinc/12/03/24/222120324.db2.gz AOQQUHHVJUQSBE-UHFFFAOYSA-N 1 0 395.551 2.121 10 0 GEAERO CCCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCC(=O)OC)CC1 ZINC000504466302 527878517 /nfs/dbraw/zinc/87/85/17/527878517.db2.gz DRBSYWUZPIRIDG-UHFFFAOYSA-N 1 0 390.480 2.390 10 0 GEAERO Cn1cc(C[NH2+]C[C@@]2(COc3cccnc3)C[C@@H](O)[C@@H](O)C2)c2ccccc21 ZINC000107430326 560044904 /nfs/dbraw/zinc/04/49/04/560044904.db2.gz SIAAEAICGGTGOZ-KOUNCHBCSA-N 1 0 381.476 2.244 10 0 GEAERO C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1[C@@H]1C[NH2+]C[C@@H](C(=O)OC(C)(C)C)C1 ZINC000675060943 570903724 /nfs/dbraw/zinc/90/37/24/570903724.db2.gz SBDKOUYJEMEIHL-PMPSAXMXSA-N 1 0 383.533 2.247 10 0 GEAERO CN1CCO[C@@H](CNC(=O)NC(C)(C)Cc2ccc(Br)cc2)C1 ZINC000105237106 643202095 /nfs/dbraw/zinc/20/20/95/643202095.db2.gz NGYHYOVPCUDWEG-HNNXBMFYSA-N 1 0 384.318 2.400 10 0 GEAERO COc1ccc(CN2CC[N@H+](C[C@@H](C)O)[C@@H](C)C2)c(Br)c1OC ZINC000106097760 643220917 /nfs/dbraw/zinc/22/09/17/643220917.db2.gz FQWAEILEEUMTEK-QWHCGFSZSA-N 1 0 387.318 2.353 10 0 GEAERO CC[C@@H]1CN([C@H](C(N)=O)c2ccc(Br)cc2)CC[N@@H+]1CCOC ZINC000106113226 643223230 /nfs/dbraw/zinc/22/32/30/643223230.db2.gz HFPJXKMUQAJXHP-CVEARBPZSA-N 1 0 384.318 2.018 10 0 GEAERO O=C(C[N@@H+]1CCC[C@H](Cn2cncn2)C1)Nc1ccc(Br)cc1 ZINC000106176425 643224733 /nfs/dbraw/zinc/22/47/33/643224733.db2.gz BZGDWRYLZZRHPK-ZDUSSCGKSA-N 1 0 378.274 2.391 10 0 GEAERO Cc1cc(Br)ccc1CNC(=O)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000111872892 643348842 /nfs/dbraw/zinc/34/88/42/643348842.db2.gz NFYVMBPNJOYBHN-MRXNPFEDSA-N 1 0 384.318 2.404 10 0 GEAERO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1CC(=O)Nc1cccc(I)c1 ZINC000113268334 643388283 /nfs/dbraw/zinc/38/82/83/643388283.db2.gz IKJKMQLRBAGKNC-IUODEOHRSA-N 1 0 399.276 2.398 10 0 GEAERO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cc(Br)ccc1F ZINC000113306241 643394250 /nfs/dbraw/zinc/39/42/50/643394250.db2.gz JCEAFLGNNJKAPU-CMPLNLGQSA-N 1 0 377.279 2.445 10 0 GEAERO C[NH+](C)C[C@@H]1CN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CCO1 ZINC000116900385 643475812 /nfs/dbraw/zinc/47/58/12/643475812.db2.gz XECVEOWWRNKLKS-LLVKDONJSA-N 1 0 386.823 2.310 10 0 GEAERO C[NH+](C)C[C@@H]1CN(C(=O)Nc2ccc(I)cc2)CCO1 ZINC000118789179 643522440 /nfs/dbraw/zinc/52/24/40/643522440.db2.gz NTRCVIOAZNZGDR-CYBMUJFWSA-N 1 0 389.237 2.086 10 0 GEAERO C[C@H](CC(=O)Nc1ccc(Br)cc1)[NH2+]C[C@H](C)N1CCOCC1 ZINC000126150605 643723019 /nfs/dbraw/zinc/72/30/19/643723019.db2.gz FANZEMIUWWWGSU-KGLIPLIRSA-N 1 0 384.318 2.477 10 0 GEAERO CC[C@@H]1CN(C(=O)c2cc(Br)c(C)[nH]c2=O)CC[N@@H+]1CCOC ZINC000127327714 643770971 /nfs/dbraw/zinc/77/09/71/643770971.db2.gz OEQJSESQYOXRGW-GFCCVEGCSA-N 1 0 386.290 2.041 10 0 GEAERO C[C@H](O)C[NH+]1CCC(CN(C)C(=O)COc2ccccc2Br)CC1 ZINC000127855580 643788092 /nfs/dbraw/zinc/78/80/92/643788092.db2.gz RRPQXKIETPFZCP-AWEZNQCLSA-N 1 0 399.329 2.379 10 0 GEAERO O=S(=O)(NC[C@@H]1CC[NH2+]C1)c1ccc(Br)cc1Br ZINC000133715830 643897764 /nfs/dbraw/zinc/89/77/64/643897764.db2.gz QHIIMCYKSPJLQR-MRVPVSSYSA-N 1 0 398.120 2.099 10 0 GEAERO CCS(=O)(=O)c1ccc2oc(=S)n(CN3CC[N@@H+]4CCC[C@@H]4C3)c2c1 ZINC000172503863 644340573 /nfs/dbraw/zinc/34/05/73/644340573.db2.gz FPYQQHXOITVOHF-CYBMUJFWSA-N 1 0 381.523 2.495 10 0 GEAERO CC[C@@H]1CN(C(=O)Nc2ccc(Br)nc2C)CC[N@@H+]1C[C@@H](C)O ZINC000181312223 644530143 /nfs/dbraw/zinc/53/01/43/644530143.db2.gz XXBRVXLPFBBGTQ-DGCLKSJQSA-N 1 0 385.306 2.461 10 0 GEAERO CC[C@H]1CN(C(=O)NCc2ccc(Br)cc2)CC[N@@H+]1C[C@@H](C)O ZINC000181724549 644944936 /nfs/dbraw/zinc/94/49/36/644944936.db2.gz JCOFTGRREXQHAE-CJNGLKHVSA-N 1 0 384.318 2.436 10 0 GEAERO C[C@@H]([NH2+]CC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)s1 ZINC000183006183 644977725 /nfs/dbraw/zinc/97/77/25/644977725.db2.gz HKSQUGKEFFHUOP-SECBINFHSA-N 1 0 382.829 2.422 10 0 GEAERO C[C@H]([NH2+]CC(=O)N(C)CCOc1ccc(Br)cc1)[C@@H]1CCCO1 ZINC000183101990 644980430 /nfs/dbraw/zinc/98/04/30/644980430.db2.gz AVGRFEVIUWSKBD-BBRMVZONSA-N 1 0 385.302 2.443 10 0 GEAERO CCOc1ccc(S(=O)(=O)N[C@@H]2CCC[NH2+][C@H]2C)cc1Br ZINC000193461111 645275403 /nfs/dbraw/zinc/27/54/03/645275403.db2.gz JQEIMFFPMGIZFT-GXFFZTMASA-N 1 0 377.304 2.267 10 0 GEAERO CCOc1ccc(S(=O)(=O)N[C@H]2CCC[NH2+][C@H]2C)cc1Br ZINC000193461127 645275512 /nfs/dbraw/zinc/27/55/12/645275512.db2.gz JQEIMFFPMGIZFT-GWCFXTLKSA-N 1 0 377.304 2.267 10 0 GEAERO C[C@@H]1[NH2+]CCC[C@H]1NC(=O)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1 ZINC000193580292 645286612 /nfs/dbraw/zinc/28/66/12/645286612.db2.gz WTTDNMPDEOQXRL-YWPYICTPSA-N 1 0 380.286 2.059 10 0 GEAERO CC[C@@H]1CN(C(=O)[C@@H]2Cc3cc(Br)ccc3O2)CC[N@@H+]1C[C@@H](C)O ZINC000194359809 645323777 /nfs/dbraw/zinc/32/37/77/645323777.db2.gz VHSXTALPJWGNEF-VMGRFDJRSA-N 1 0 397.313 2.056 10 0 GEAERO Cc1sc2nc(CS[C@H](C)C(=O)N3CCC[C@H]([NH3+])C3)[nH]c(=O)c2c1C ZINC000195111068 645357083 /nfs/dbraw/zinc/35/70/83/645357083.db2.gz YFDXWVRBUKMVGW-NEPJUHHUSA-N 1 0 380.539 2.173 10 0 GEAERO O=C([C@H]1CCN(c2cccc(Br)c2)C1=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000195334906 645372232 /nfs/dbraw/zinc/37/22/32/645372232.db2.gz GHNPPJXIGBRITG-HZPDHXFCSA-N 1 0 392.297 2.109 10 0 GEAERO Cc1cc(I)ccc1NC(=O)C[N@@H+]1CC[C@@H](CCO)C1 ZINC000227571578 645393493 /nfs/dbraw/zinc/39/34/93/645393493.db2.gz TVRPMLOPSYRHCS-LBPRGKRZSA-N 1 0 388.249 2.242 10 0 GEAERO Cc1cc(I)ccc1NC(=O)C[N@@H+]1CC[C@H](CCO)C1 ZINC000227571585 645393605 /nfs/dbraw/zinc/39/36/05/645393605.db2.gz TVRPMLOPSYRHCS-GFCCVEGCSA-N 1 0 388.249 2.242 10 0 GEAERO COC(=O)[C@H](C)C[N@H+](C[C@@H](O)COc1cccc(Br)c1)C1CC1 ZINC000245385968 645452200 /nfs/dbraw/zinc/45/22/00/645452200.db2.gz IWVVKJYRKNIYGJ-IUODEOHRSA-N 1 0 386.286 2.462 10 0 GEAERO O[C@@H](COc1cccc(Br)c1)C[N@@H+]1CC[C@@](O)(C(F)(F)F)C1 ZINC000246110452 645475430 /nfs/dbraw/zinc/47/54/30/645475430.db2.gz BZYHNTDVCVKQNE-YPMHNXCESA-N 1 0 384.192 2.188 10 0 GEAERO Cc1cc(NC(=O)[C@@H](C)N2CCO[C@@H](C[NH+](C)C)C2)ccc1Br ZINC000246374297 645481309 /nfs/dbraw/zinc/48/13/09/645481309.db2.gz OEWZUDKRRISVIK-HIFRSBDPSA-N 1 0 384.318 2.347 10 0 GEAERO C[C@H]([NH3+])CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](C)C2)c1 ZINC000246575484 645485166 /nfs/dbraw/zinc/48/51/66/645485166.db2.gz CDYYBESFSQAYKD-STQMWFEESA-N 1 0 387.933 2.228 10 0 GEAERO COc1ccc(Br)cc1S(=O)(=O)N1C[C@@H]2CCC[N@@H+]2C[C@@H]1C ZINC000247220560 645508204 /nfs/dbraw/zinc/50/82/04/645508204.db2.gz MHEDCIZSFYPQMM-AAEUAGOBSA-N 1 0 389.315 2.315 10 0 GEAERO C[C@H](O)C[N@@H+]1CCN(CCC(=O)Nc2ccc(Br)cc2)C[C@H]1C ZINC000247879035 645521377 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