smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=[NH2+])NCc1ccc([C@@H]2CC/C(=C/I)OC2=O)cc1 ZINC000027427725 204856332 /nfs/dbraw/zinc/85/63/32/204856332.db2.gz HNGQAWXKSWVXIP-RDQDRAATSA-N 1 0 385.205 2.367 1 0 GEAFRO O=S1(=O)N(CC[C@@H]2C[NH2+]CCO2)c2ccccc2N1c1ccccc1F ZINC000072116474 205305885 /nfs/dbraw/zinc/30/58/85/205305885.db2.gz UIKJCHWTULEUKX-CQSZACIVSA-N 1 0 377.441 2.407 1 0 GEAFRO [NH3+][C@H]1COCC[C@H]1Nc1cc2ncnc(=O)c-2c(Nc2cccc3cc[nH]c32)[nH]1 ZINC000169342726 205829778 /nfs/dbraw/zinc/82/97/78/205829778.db2.gz LZAOAQYGUGHFQO-QWHCGFSZSA-N 1 0 391.435 2.071 1 0 GEAFRO O=c1c(Br)c(CO)n(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc12 ZINC000095596258 136182496 /nfs/dbraw/zinc/18/24/96/136182496.db2.gz SJBLZYCKRHZKID-UHFFFAOYSA-N 1 0 396.260 2.140 1 0 GEAFRO C[NH+]1CCC(n2nc(C(N)=O)c3c2-c2nc(NC4CCCC4)ncc2CC3)CC1 ZINC000045389078 205095279 /nfs/dbraw/zinc/09/52/79/205095279.db2.gz ROSDVEJRVQTUEV-UHFFFAOYSA-N 1 0 395.511 2.159 1 0 GEAFRO COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]41)CC[C@@H]1C[N@@H+]4C[C@@H](C)[C@@H](C=C[C@@]12CO)[C@]43O ZINC000058522430 205176117 /nfs/dbraw/zinc/17/61/17/205176117.db2.gz KJJSHRRLRCGALL-SNZIKGKMSA-N 1 0 385.504 2.101 1 0 GEAFRO Cn1ncc2cc(Nc3ncnn4ccc(CN5CCC([NH3+])CC5)c34)ccc21 ZINC000066259306 205240666 /nfs/dbraw/zinc/24/06/66/205240666.db2.gz KVCFBSPPQNDXTQ-UHFFFAOYSA-N 1 0 376.468 2.283 1 0 GEAFRO CO[C@@H]1COCC[C@H]1[NH2+][C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncccc3C2)C1 ZINC000095598267 205502463 /nfs/dbraw/zinc/50/24/63/205502463.db2.gz IDPCGLQTORUCBB-OPYGSTPGSA-N 1 0 399.535 2.309 1 0 GEAFRO CCC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H]([NH2+]C2CCOCC2)C1 ZINC000066103009 222137332 /nfs/dbraw/zinc/13/73/32/222137332.db2.gz AFMHXICRIXRSPP-GHDARCQNSA-N 1 0 391.556 2.172 1 0 GEAFRO COC(=O)N1c2c(ccc3c2OCO3)[C@@]23[C@@H]4C[N@H+]5CCC[C@@](CC[C@@H]12)(CC4=O)[C@H]53 ZINC000040461327 205065370 /nfs/dbraw/zinc/06/53/70/205065370.db2.gz UZPRUUKCBFHMHH-VUEPOBENSA-N 1 0 396.443 2.455 1 0 GEAFRO [NH3+]CC(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 ZINC000049111280 205126986 /nfs/dbraw/zinc/12/69/86/205126986.db2.gz YCNMWVYNBBMOHG-AWEZNQCLSA-N 1 0 376.453 2.153 1 0 GEAFRO CC[NH+](CC)CCNC(=O)c1ccc(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c1=O ZINC000073160925 205355711 /nfs/dbraw/zinc/35/57/11/205355711.db2.gz FOPZLOQPIGVVCD-ATVHPVEESA-N 1 0 398.438 2.078 1 0 GEAFRO CC(C)(NC(=O)c1nc(-c2ccc3c[nH]nc3c2)cnc1N)C1CC[NH2+]CC1 ZINC000084635389 205398069 /nfs/dbraw/zinc/39/80/69/205398069.db2.gz VKCCKPUFPNMHLU-UHFFFAOYSA-N 1 0 379.468 2.110 1 0 GEAFRO CN(C)C(=O)[C@H]1Cc2ccccc2N1C(=O)CC[N@@H+]1CCc2ccccc2C1 ZINC000084726385 205398571 /nfs/dbraw/zinc/39/85/71/205398571.db2.gz FPLAAEYIEZOPQC-OAQYLSRUSA-N 1 0 377.488 2.481 1 0 GEAFRO CN1c2cc(C(=O)NCC[NH+]3CCCC3)ccc2[S@@](=O)c2ccccc2C1=O ZINC000169309907 205826111 /nfs/dbraw/zinc/82/61/11/205826111.db2.gz PYVFEIJTIUOBFF-NDEPHWFRSA-N 1 0 397.500 2.269 1 0 GEAFRO O=S(=O)(c1n[nH]c2cccc(N3CC[NH2+]CC3)c21)c1ccc(Cl)cc1 ZINC000064453866 136156808 /nfs/dbraw/zinc/15/68/08/136156808.db2.gz RWEXLAPXUHWLEY-UHFFFAOYSA-N 1 0 376.869 2.459 1 0 GEAFRO CC(C)[C@@](C)(O)[C@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc43)n2)CC[NH2+]1 ZINC000095581050 136182399 /nfs/dbraw/zinc/18/23/99/136182399.db2.gz PDSONWYECZHBAE-FOIQADDNSA-N 1 0 384.459 2.344 1 0 GEAFRO Nc1ncnc2c1ncn2Cc1ccc(C[n+]2ccc(N3CCCC3)cc2)cc1 ZINC000073258052 222269071 /nfs/dbraw/zinc/26/90/71/222269071.db2.gz MEUYMTOCABQOAN-UHFFFAOYSA-N 1 0 386.483 2.393 1 0 GEAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1 ZINC000012503349 581098149 /nfs/dbraw/zinc/09/81/49/581098149.db2.gz NQABUEUFRXDDFI-CQSZACIVSA-N 1 0 387.509 2.417 1 0 GEAFRO COCC(=O)N(CC[NH+](C)C)Cc1cc2cc3c(cc2nc1Cl)OCO3 ZINC000004898763 204088752 /nfs/dbraw/zinc/08/87/52/204088752.db2.gz YUTMFISZZCAEBD-UHFFFAOYSA-N 1 0 379.844 2.154 3 0 GEAFRO NC(=O)c1cccc2cn(-c3ccc(C(=O)NCC[NH+]4CCCCC4)cc3)nc21 ZINC000045351213 205095757 /nfs/dbraw/zinc/09/57/57/205095757.db2.gz ULVFRRVSDXFDPR-UHFFFAOYSA-N 1 0 391.475 2.340 1 0 GEAFRO C[NH+](C)CCNC(=O)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12 ZINC000084615832 205395427 /nfs/dbraw/zinc/39/54/27/205395427.db2.gz QSQLHLHGJNOYLH-UHFFFAOYSA-N 1 0 381.461 2.196 1 0 GEAFRO Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@@]4(C)C[C@H]([NH3+])C4)c3n2)c2ccc(F)cc21 ZINC000101671212 205625399 /nfs/dbraw/zinc/62/53/99/205625399.db2.gz BUMHWUDGGPIPAG-IYVRIMFBSA-N 1 0 393.426 2.260 1 0 GEAFRO COC(=O)[C@@H]1C[C@H]([NH3+])C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000040763284 205070307 /nfs/dbraw/zinc/07/03/07/205070307.db2.gz VCZKRKGJSSFJER-CEFSSPBYSA-N 1 0 389.448 2.396 1 0 GEAFRO CN1CC[NH+](CCCn2c3ccc(O)cc3c3c2ccc2c3C(=O)NC2=O)CC1 ZINC000040420320 205064842 /nfs/dbraw/zinc/06/48/42/205064842.db2.gz UGTRDRXYGKOXBR-UHFFFAOYSA-N 1 0 392.459 2.021 1 0 GEAFRO COC(=O)N1c2c(ccc3c2OCO3)[C@@]23[C@@H]4C[N@H+]5CCC[C@@](CC[C@H]12)(CC4=O)[C@H]53 ZINC000040461326 205065041 /nfs/dbraw/zinc/06/50/41/205065041.db2.gz UZPRUUKCBFHMHH-LIHVANJYSA-N 1 0 396.443 2.455 1 0 GEAFRO [NH3+]CCn1cc(S(=O)(=O)c2c(Cl)nc3sccn32)c2ncccc21 ZINC000045287720 205094169 /nfs/dbraw/zinc/09/41/69/205094169.db2.gz KBAUSYLLJIMALV-UHFFFAOYSA-N 1 0 381.870 2.190 1 0 GEAFRO C[N@@H+]1CCC[C@@H](C(=O)NCc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1 ZINC000045347249 205095466 /nfs/dbraw/zinc/09/54/66/205095466.db2.gz NWAGWYQOJGTXLT-QGZVFWFLSA-N 1 0 391.475 2.082 1 0 GEAFRO C[NH2+]C[C@H](O)CCN1c2ccccc2N(c2ccc(F)c(F)c2)S1(=O)=O ZINC000049037395 205125092 /nfs/dbraw/zinc/12/50/92/205125092.db2.gz RDRQTGHODUVHMX-CYBMUJFWSA-N 1 0 383.420 2.138 1 0 GEAFRO CC(C)(C)OC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1cccc(C(N)=[NH2+])c1 ZINC000064512021 205190347 /nfs/dbraw/zinc/19/03/47/205190347.db2.gz JMIBJLFDRUJLEX-QGZVFWFLSA-N 1 0 383.448 2.359 1 0 GEAFRO O=C(N[C@H]1CCC[NH2+]C1)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12 ZINC000084614620 205395328 /nfs/dbraw/zinc/39/53/28/205395328.db2.gz BYFPSTGHLZSFLJ-AWEZNQCLSA-N 1 0 393.472 2.386 1 0 GEAFRO CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncccc3C2)C1 ZINC000095598265 205503537 /nfs/dbraw/zinc/50/35/37/205503537.db2.gz IDPCGLQTORUCBB-GYXSNACCSA-N 1 0 399.535 2.309 1 0 GEAFRO CO[C@]12C=C[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@H+]1C)[C@H]2O5 ZINC000169347050 205830003 /nfs/dbraw/zinc/83/00/03/205830003.db2.gz ZGKVSNGVCSJFTE-WEUAAKDTSA-N 1 0 383.488 2.383 1 0 GEAFRO Cc1c2c(OCC[NH+]3CCCC3)cc(O)cc2oc(=O)c1N1CCN(C)CC1 ZINC000096914044 136187826 /nfs/dbraw/zinc/18/78/26/136187826.db2.gz VNWDXXUUBXOJLL-UHFFFAOYSA-N 1 0 387.480 2.033 1 0 GEAFRO COc1ccc(S(=O)(=O)n2cc3c4c2cccc4N2CC[NH2+]C[C@H]2C3)cc1 ZINC000118363054 136192316 /nfs/dbraw/zinc/19/23/16/136192316.db2.gz JWWWFBOCQFFGBA-OAHLLOKOSA-N 1 0 383.473 2.221 1 0 GEAFRO [NH3+][C@H]1CN(c2cc(-c3cc(F)c(F)cc3F)ncn2)C[C@@H]1N1CCCCC1=O ZINC000066097284 222137716 /nfs/dbraw/zinc/13/77/16/222137716.db2.gz ZSJZHAJFTNGTOQ-RDJZCZTQSA-N 1 0 391.397 2.089 1 0 GEAFRO CC[NH+](CC)CCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C ZINC000004788765 204076048 /nfs/dbraw/zinc/07/60/48/204076048.db2.gz XZFYAQJHYZCPHL-UHFFFAOYSA-N 1 0 398.507 2.211 3 0 GEAFRO [NH3+]CCCn1c2ccccc2c2c3c(c4c(c21)CC[C@@H](O)CC4)C(=O)NC3=O ZINC000005939927 204158779 /nfs/dbraw/zinc/15/87/79/204158779.db2.gz QWQBZKFBTBWKBQ-LBPRGKRZSA-N 1 0 377.444 2.267 1 0 GEAFRO CN1c2ccccc2C(=O)NC12CC[NH+](C[C@@H]1COc3ccccc3O1)CC2 ZINC000005549801 204138438 /nfs/dbraw/zinc/13/84/38/204138438.db2.gz URSGOQMZFDRMLW-MRXNPFEDSA-N 1 0 379.460 2.498 1 0 GEAFRO CC(C)(C)[NH2+]C[C@H](O)COc1ccc(NC(=O)c2cccs2)cc1C(N)=O ZINC000025977602 204838023 /nfs/dbraw/zinc/83/80/23/204838023.db2.gz BLSZAHBASWFUOW-ZDUSSCGKSA-N 1 0 391.493 2.227 1 0 GEAFRO [NH3+][C@H]1CN(c2cc(N3CCCC3)ncn2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F ZINC000036310922 205010596 /nfs/dbraw/zinc/01/05/96/205010596.db2.gz SWTNFQIJECBFOV-WBMJQRKESA-N 1 0 391.397 2.342 1 0 GEAFRO CCCCNC(=O)OC[C@H](O)Cn1cc(C[N@H+](C)CC2CCCCC2)nn1 ZINC000082153247 205389214 /nfs/dbraw/zinc/38/92/14/205389214.db2.gz GJFPCYAMHJJUHN-GOSISDBHSA-N 1 0 381.521 2.177 1 0 GEAFRO CCNC(=O)c1ccc(C)c(N2C[C@H]3[NH+]=C(NC4CCCC4)S[C@@H]3C2=O)c1 ZINC000029041471 581095834 /nfs/dbraw/zinc/09/58/34/581095834.db2.gz RSSZRZUNYKIVBY-WBVHZDCISA-N 1 0 386.521 2.464 1 0 GEAFRO O=c1c(-c2cccs2)nc2cnc(N3CC[NH2+]CC3)nc2n1-c1ccccc1 ZINC000004238418 204034087 /nfs/dbraw/zinc/03/40/87/204034087.db2.gz JFAXYQNGSPKXMP-UHFFFAOYSA-N 1 0 390.472 2.314 1 0 GEAFRO Cc1c[nH]c2ncnc(N3CC[C@]([NH3+])(CNC(=O)c4ccc(Cl)cc4)C3)c12 ZINC000053276543 205135365 /nfs/dbraw/zinc/13/53/65/205135365.db2.gz ZFGTXXFHVWNYLH-IBGZPJMESA-N 1 0 384.871 2.257 1 0 GEAFRO CCc1nc2ccc(C(=O)NCCC[NH+](C)C)cn2c1N(CC)CCOC ZINC000061929194 205184561 /nfs/dbraw/zinc/18/45/61/205184561.db2.gz HIOZJQLYZBLGOY-UHFFFAOYSA-N 1 0 375.517 2.051 3 0 GEAFRO CNc1nn2c(nc(C)c(CC[NH+](C)C)c2C)c1S(=O)(=O)c1ccccc1 ZINC000073161951 205354840 /nfs/dbraw/zinc/35/48/40/205354840.db2.gz DXJVLOZKCVBNKK-UHFFFAOYSA-N 1 0 387.509 2.325 1 0 GEAFRO O=C(Nc1ccccc1N1CC[NH2+]CC1)c1csc(N2Cc3c[nH]nc3C2)n1 ZINC000096269622 136186119 /nfs/dbraw/zinc/18/61/19/136186119.db2.gz WYXLJUGPOFKWSP-UHFFFAOYSA-N 1 0 395.492 2.048 1 0 GEAFRO NC(=O)c1ccc(-c2cc3c(s2)c(C(N)=O)cnc3N[C@H]2CCC[NH2+]C2)cc1 ZINC000064573400 222075462 /nfs/dbraw/zinc/07/54/62/222075462.db2.gz BVDWZUJVQLRUTH-ZDUSSCGKSA-N 1 0 395.488 2.325 1 0 GEAFRO COc1cccc(S(=O)(=O)n2cc3c4c2cccc4N2CC[NH2+]C[C@@H]2C3)c1 ZINC000118363119 537136337 /nfs/dbraw/zinc/13/63/37/537136337.db2.gz DOBUOBAPPQDHPY-HNNXBMFYSA-N 1 0 383.473 2.221 1 0 GEAFRO COC(=O)[C@]12CC[C@]34CCC[N@@H+]5C[C@H](C(=O)C3)[C@@]1(c1cccc(OC)c1N2)[C@@H]54 ZINC000095913678 291115255 /nfs/dbraw/zinc/11/52/55/291115255.db2.gz DURZPTVMWVJYBB-TVTJTFRUSA-N 1 0 382.460 2.118 1 0 biogenic,in-vitro GEAFRO C[C@H](c1ccc(C=O)cc1)[C@H]1[C@@H]2C=C[C@@H]3N1[C@]3(O)[C@H]2[C@H]1CC[C@H]2[C@@H](CC[C@@H]2O)[NH2+]1 ZINC000085547720 291116724 /nfs/dbraw/zinc/11/67/24/291116724.db2.gz YGJQHYAOWQXDEG-PPQZAQITSA-N 1 0 394.515 2.051 1 0 biogenic,in-vitro GEAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc(-n2c3ccccc3[nH]c(=O)c2=O)cc1 ZINC000008586474 204280414 /nfs/dbraw/zinc/28/04/14/204280414.db2.gz BVBURHKKLMNICB-KRWDZBQOSA-N 1 0 392.459 2.305 1 0 GEAFRO CN(C)c1ccc(-c2cc(C(=O)N[C@H]3CCC[NH2+]C3)c(NC(N)=O)s2)cc1 ZINC000045497645 205097630 /nfs/dbraw/zinc/09/76/30/205097630.db2.gz CURCEQQYFIGJJK-ZDUSSCGKSA-N 1 0 387.509 2.454 1 0 GEAFRO COc1cc2c(cc1OC)CC([NH2+]C[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2 ZINC000049073515 205125908 /nfs/dbraw/zinc/12/59/08/205125908.db2.gz XRZOULQZLDILQH-SFHVURJKSA-N 1 0 396.443 2.041 1 0 GEAFRO [NH3+][C@H](Cc1cc(F)cc(F)c1)C(=O)N1CCN(c2ncnc3ccccc32)CC1 ZINC000064528159 136157001 /nfs/dbraw/zinc/15/70/01/136157001.db2.gz NVNIQKOLISHGOO-GOSISDBHSA-N 1 0 397.429 2.127 1 0 GEAFRO 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 ZINC000004097739 560194917 /nfs/dbraw/zinc/19/49/17/560194917.db2.gz MRVMMDQTZLIFLF-NDMDGCSPSA-N 1 0 375.509 2.381 1 0 in-vitro GEAFRO C[NH+]1CCN(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc32)CC1 ZINC000034820430 581100025 /nfs/dbraw/zinc/10/00/25/581100025.db2.gz LQCQPBUEUDRVLA-UHFFFAOYSA-N 1 0 395.438 2.156 1 0 GEAFRO CC1=C[C@@H]([C@@H]2O[C@@H]3CCC[N@H+]4[C@@H](CC[C@H]4[C@@H]4C[C@H](C)C(=O)O4)[C@H]3[C@@H]2C)OC1=O ZINC000085810548 291113930 /nfs/dbraw/zinc/11/39/30/291113930.db2.gz QAAYWVNRGVTWRB-VQFDKPTRSA-N 1 0 389.492 2.456 1 0 biogenic,in-vitro GEAFRO COC1=C(OC)[C@H]2C(=O)O[C@H]([C@H]3c4cc5c(cc4CC[N@H+]3C)OCO5)[C@H]2C=C1 ZINC000095911934 291115245 /nfs/dbraw/zinc/11/52/45/291115245.db2.gz CRAVBINFWZGLSC-RCUQFMMVSA-N 1 0 385.416 2.176 1 0 biogenic,in-vitro GEAFRO COc1ccc2c(c1)NC(=O)[C@@]21CC[N@@H+]2C[C@H]3[C@H](C)OC=C(OC(C)=O)[C@H]3C[C@@H]21 ZINC000033829803 291116367 /nfs/dbraw/zinc/11/63/67/291116367.db2.gz GFBRPLWLNZPYAL-LVSKTSOBSA-N 1 0 398.459 2.419 1 0 biogenic,in-vitro GEAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4cnccc4c3=O)C[C@@H]21 ZINC000013863024 207003198 /nfs/dbraw/zinc/00/31/98/207003198.db2.gz DQYOZIINFGPXBN-KBXCAEBGSA-N 1 0 392.459 2.168 1 0 GEAFRO COc1cc2c(cc1OC)[C@]13CC[N@@H+]4C/C(=C/CO)[C@H](C[C@H]41)C1=CCC(=O)N2[C@@H]13 ZINC000014681404 207026844 /nfs/dbraw/zinc/02/68/44/207026844.db2.gz XTGYWZXUYFAABL-XZZOEZDBSA-N 1 0 394.471 2.013 1 0 GEAFRO CC(C)(CCc1ccc2c(c1)OCO2)[NH2+]C[C@H](O)c1ccc(O)c(C(N)=O)c1 ZINC000027078666 207322399 /nfs/dbraw/zinc/32/23/99/207322399.db2.gz HRQHLBYFQNPMAQ-KRWDZBQOSA-N 1 0 386.448 2.254 1 0 GEAFRO CCOC(=O)c1ccc(NC(=O)N2CCCN2C(=O)[C@@H]([NH3+])[C@H](C)CC)cc1 ZINC000028135244 207334852 /nfs/dbraw/zinc/33/48/52/207334852.db2.gz IBOYYXJFLGIIGZ-CJNGLKHVSA-N 1 0 376.457 2.218 1 0 GEAFRO Cc1nc2cc3c4c(cccc4C(=O)N(CCN4CC[NH2+]CC4)C3=O)c2s1 ZINC000028467534 207342639 /nfs/dbraw/zinc/34/26/39/207342639.db2.gz PGYWXOJGTLNBQW-UHFFFAOYSA-N 1 0 380.473 2.259 1 0 GEAFRO C[C@@H]1C[C@H](C)[N@H+](C[C@@H](O)CNS(=O)(=O)c2cccc(Cl)c2Cl)C1 ZINC000028892144 207351432 /nfs/dbraw/zinc/35/14/32/207351432.db2.gz OLWHNGIYJGTQGH-WOPDTQHZSA-N 1 0 381.325 2.363 1 0 GEAFRO CN(C)C(=O)[C@@H](Cn1cccn1)C[NH+]1CCC2(CC1)OCCc1ccsc12 ZINC000084672543 208096204 /nfs/dbraw/zinc/09/62/04/208096204.db2.gz JEMCPFWOAWEARU-QGZVFWFLSA-N 1 0 388.537 2.213 1 0 GEAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4ccsc4c3=O)C[C@H]21 ZINC000095561262 208231960 /nfs/dbraw/zinc/23/19/60/208231960.db2.gz CAEZRWQRXPFXAO-BBRMVZONSA-N 1 0 397.500 2.422 1 0 GEAFRO CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)C[NH2+][C@H](C)CO2 ZINC000095600606 208237894 /nfs/dbraw/zinc/23/78/94/208237894.db2.gz NSJHBAKZFARZIY-IYOUNJFTSA-N 1 0 377.485 2.129 1 0 GEAFRO [NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NC(=O)c2ccc(F)c(F)c2)CC1 ZINC000100771700 208381198 /nfs/dbraw/zinc/38/11/98/208381198.db2.gz UUCMWQOGZNNWGQ-DPYKFYPSSA-N 1 0 383.414 2.151 1 0 GEAFRO COc1c(Br)cc(/C=C/C(=O)NCC[NH3+])cc1Br ZINC000169346600 208732011 /nfs/dbraw/zinc/73/20/11/208732011.db2.gz OLYPXZNGBYEFHH-NSCUHMNNSA-N 1 0 378.064 2.308 1 0 GEAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCc3ccccc3C2)CC1 ZINC000013555123 206979567 /nfs/dbraw/zinc/97/95/67/206979567.db2.gz RBNXPGSRKWKQRH-LJXQCRFFSA-N 1 0 383.536 2.416 1 0 GEAFRO COc1cc2c(cc1OC)[C@@H]1C[C@H]3[C@H](CCCN3S(C)(=O)=O)C[N@@H+]1[C@H](C)C2 ZINC000013820245 207001483 /nfs/dbraw/zinc/00/14/83/207001483.db2.gz SQUYVGWOAPFRMA-KNCCTNLNSA-N 1 0 394.537 2.435 1 0 GEAFRO C[C@@H]1CN(CCCCn2cnc3c2nc(Nc2ccccc2)[nH]c3=O)C[C@H](C)[NH2+]1 ZINC000022933680 207265373 /nfs/dbraw/zinc/26/53/73/207265373.db2.gz SIEXHGADVYZANN-IYBDPMFKSA-N 1 0 395.511 2.326 1 0 GEAFRO [NH3+]CCc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2 ZINC000027315622 207323676 /nfs/dbraw/zinc/32/36/76/207323676.db2.gz RMAVNXFIBQFVHG-UHFFFAOYSA-N 1 0 383.253 2.277 1 0 GEAFRO S=C(NCCC1=[NH+][C@@H]2C=CC=C[C@@H]2N1)Nc1ccc(Br)cn1 ZINC000027426680 207326036 /nfs/dbraw/zinc/32/60/36/207326036.db2.gz KUNGOWDLUVFODX-TXEJJXNPSA-N 1 0 378.299 2.386 1 0 GEAFRO O=C([C@@H]1C[C@H](N2CCc3cc(Br)ccc32)C[NH2+]1)N1CCSC1 ZINC000028640769 207347026 /nfs/dbraw/zinc/34/70/26/207347026.db2.gz MFXIKULCYIAANA-KBPBESRZSA-N 1 0 382.327 2.075 1 0 GEAFRO CCOC(=O)c1ccccc1NC(=O)N1CCCN1C(=O)[C@@H]([NH3+])[C@H](C)CC ZINC000028330570 207341393 /nfs/dbraw/zinc/34/13/93/207341393.db2.gz JBBNVIUANFBRBD-CJNGLKHVSA-N 1 0 376.457 2.218 1 0 GEAFRO CCNC(=O)c1ccc(C)c(N2C[C@@H]3[NH+]=C(NC4CCCC4)S[C@@H]3C2=O)c1 ZINC000029041469 207353075 /nfs/dbraw/zinc/35/30/75/207353075.db2.gz RSSZRZUNYKIVBY-RDJZCZTQSA-N 1 0 386.521 2.464 1 0 GEAFRO CC1=C[C@H]([C@H]2O[C@@H]3CCC[N@H+]4[C@@H](CC[C@H]4[C@@H]4C[C@H](C)C(=O)O4)[C@H]3[C@@H]2C)OC1=O ZINC000029042000 207353491 /nfs/dbraw/zinc/35/34/91/207353491.db2.gz QAAYWVNRGVTWRB-PMVIMNEFSA-N 1 0 389.492 2.456 1 0 GEAFRO COc1ccccc1Nc1nc(N[C@H]2CCCC[C@H]2[NH3+])n2ccnc2c1C(N)=O ZINC000040861104 207611974 /nfs/dbraw/zinc/61/19/74/207611974.db2.gz QOLVVSMHPZMZGR-OLZOCXBDSA-N 1 0 395.467 2.262 1 0 GEAFRO CN1CC[NH+](Cc2cc(-c3ccc4c(N)cc5n[nH]c(=O)n5c4c3)cs2)CC1 ZINC000084588035 208093499 /nfs/dbraw/zinc/09/34/99/208093499.db2.gz UXQPQUCKOGICTL-UHFFFAOYSA-N 1 0 394.504 2.234 1 0 GEAFRO CCCCCC[NH+]1CCN([C@H]2CN(CCc3ccccc3)S(=O)(=O)C2)CC1 ZINC000095571559 208234299 /nfs/dbraw/zinc/23/42/99/208234299.db2.gz LHTJATDAZULNRX-NRFANRHFSA-N 1 0 393.597 2.441 3 0 GEAFRO Cc1[nH]c2cn(CC(N)=O)c(=O)c-2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000096285851 208302388 /nfs/dbraw/zinc/30/23/88/208302388.db2.gz XJDKGHMEFQVYDZ-UHFFFAOYSA-N 1 0 379.247 2.264 1 0 GEAFRO Nc1ccc(-c2nc(N3CCOCC3)nc3c2CCN3c2cc[nH+]cc2)nc1 ZINC000095595039 136182449 /nfs/dbraw/zinc/18/24/49/136182449.db2.gz QDBZAEAZSWKCEA-UHFFFAOYSA-N 1 0 375.436 2.047 1 0 GEAFRO Cn1c2c(c(=[NH+]CCC[NH+](C)C)c3ccccc31)[C@@H]1C=C(C(=O)[O-])C=C[C@H]1N2 ZINC000103165882 136190738 /nfs/dbraw/zinc/19/07/38/136190738.db2.gz HGPMOFFVHNVOOV-IAGOWNOFSA-N 1 0 378.476 2.367 1 0 GEAFRO 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 ZINC000004097740 560194922 /nfs/dbraw/zinc/19/49/22/560194922.db2.gz MRVMMDQTZLIFLF-QGPVAIGPSA-N 1 0 375.509 2.381 1 0 in-vitro GEAFRO C[N@@H+]1CCC[C@H](C(=O)NCc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1 ZINC000045347246 581098766 /nfs/dbraw/zinc/09/87/66/581098766.db2.gz NWAGWYQOJGTXLT-KRWDZBQOSA-N 1 0 391.475 2.082 1 0 GEAFRO O=c1[nH]c2c(c3ccccc31)CCN(S(=O)(=O)CC[NH+]1CCCCC1)C2 ZINC000013536368 581101627 /nfs/dbraw/zinc/10/16/27/581101627.db2.gz LQGWGLGOLWASLX-UHFFFAOYSA-N 1 0 375.494 2.114 1 0 GEAFRO C[NH+]1CCN(c2nc(-c3cccc(NS(C)(=O)=O)c3)nc3ccccc32)CC1 ZINC000004257452 206510048 /nfs/dbraw/zinc/51/00/48/206510048.db2.gz QQGISTDLURCIFU-UHFFFAOYSA-N 1 0 397.504 2.420 1 0 GEAFRO NS(=O)(=O)c1ccc(CC[NH2+]Cc2cc(=O)oc3cc(Cl)ccc23)cc1 ZINC000027739731 207329712 /nfs/dbraw/zinc/32/97/12/207329712.db2.gz SGZAPZZACULLGE-UHFFFAOYSA-N 1 0 392.864 2.426 1 0 GEAFRO CCOC(=O)NC(=O)Nc1cc2cccc3c2c(c1)C(=O)N(CC[NH+](C)C)C3=O ZINC000028712245 207347297 /nfs/dbraw/zinc/34/72/97/207347297.db2.gz OFCFBKWCNQSUIG-UHFFFAOYSA-N 1 0 398.419 2.275 1 0 GEAFRO C[C@@H]1C[C@@H](C)[N@H+](C[C@@H](O)CNS(=O)(=O)c2cccc(Cl)c2Cl)C1 ZINC000028892134 207350907 /nfs/dbraw/zinc/35/09/07/207350907.db2.gz OLWHNGIYJGTQGH-UTUOFQBUSA-N 1 0 381.325 2.363 1 0 GEAFRO Nc1nc2[nH]cc(C[NH2+]Cc3ccc(I)cc3)c2c(=O)[nH]1 ZINC000029471216 207362823 /nfs/dbraw/zinc/36/28/23/207362823.db2.gz HYJIFUJMAMFWSB-UHFFFAOYSA-N 1 0 395.204 2.140 1 0 GEAFRO O=S(=O)(c1ccc2c(c1)CC[NH2+]CC2)N1CC(Oc2ccc(Cl)cc2)C1 ZINC000040953819 207616770 /nfs/dbraw/zinc/61/67/70/207616770.db2.gz BRCOAUXQCKALMG-UHFFFAOYSA-N 1 0 392.908 2.480 1 0 GEAFRO CC(C)(NC(=O)c1nc(-c2cccc3c[nH]nc32)cnc1N)C1CC[NH2+]CC1 ZINC000084596689 208093983 /nfs/dbraw/zinc/09/39/83/208093983.db2.gz JDQUESPZHKWSCY-UHFFFAOYSA-N 1 0 379.468 2.110 1 0 GEAFRO O=C(N[C@@H]1C2CC[NH+](CC2)[C@H]1Cc1cccnc1)c1ccc2c(c1)OCCO2 ZINC000095573963 208234087 /nfs/dbraw/zinc/23/40/87/208234087.db2.gz DEEMEUSWISNMSM-GHTZIAJQSA-N 1 0 379.460 2.288 1 0 GEAFRO CC[C@@H]1C2=C3[C@@H]4[C@@H](OC(=O)[C@@H](C)[C@@H]4[C@H]1O)[C@@H]([C@H]1C[C@H](C)C(=O)O1)[N@@H+]3CCCC2 ZINC000103584781 291114773 /nfs/dbraw/zinc/11/47/73/291114773.db2.gz IMBLSLXWSTZJFX-LVWMSTKQSA-N 1 0 389.492 2.255 1 0 biogenic,in-vitro GEAFRO CC[C@@H]1C2=C3[N@@H+](CCCC2)[C@H]([C@@H]2C[C@H](C)C(=O)O2)C[C@]32OC(=O)[C@@H](C)[C@H]2[C@@H]1O ZINC000103584784 291114379 /nfs/dbraw/zinc/11/43/79/291114379.db2.gz AQNPGXKKPJKNFG-INLMDTRGSA-N 1 0 389.492 2.399 1 0 biogenic,in-vitro GEAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4[nH]ccc4c3=O)C[C@@H]21 ZINC000013863022 207002761 /nfs/dbraw/zinc/00/27/61/207002761.db2.gz GGFLSBNZVPANMF-SUMWQHHRSA-N 1 0 380.448 2.101 1 0 GEAFRO CC(C)N(C(=O)CNC(=O)C[NH3+])c1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000027862685 207331735 /nfs/dbraw/zinc/33/17/35/207331735.db2.gz UANLCBYVEFXJKH-UHFFFAOYSA-N 1 0 387.867 2.387 1 0 GEAFRO CCCn1c(=O)[nH]c2cc(C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)ccc2c1=O ZINC000028641698 207346210 /nfs/dbraw/zinc/34/62/10/207346210.db2.gz KCTUOUPGGDPLRC-HNNXBMFYSA-N 1 0 386.496 2.094 1 0 GEAFRO CCCCN1CC2(CC[NH+](C[C@H](O)[C@@H]3COc4ccccc4O3)CC2)OC1=O ZINC000028762278 207347919 /nfs/dbraw/zinc/34/79/19/207347919.db2.gz IWAQDHIFFZYRIZ-LPHOPBHVSA-N 1 0 390.480 2.274 1 0 GEAFRO NC(=[NH2+])c1cccc(S(=O)(=O)NCC(=O)Nc2ccc3ccccc3c2)c1 ZINC000095565808 208234644 /nfs/dbraw/zinc/23/46/44/208234644.db2.gz KGBGXPJGLAFEAU-UHFFFAOYSA-N 1 0 382.445 2.041 1 0 GEAFRO CS(=O)(=O)Nc1cccc(-c2nc3ccccc3c(N3CC[NH2+]CC3)n2)c1 ZINC000064526506 136156872 /nfs/dbraw/zinc/15/68/72/136156872.db2.gz WNXXIBLPAIHRKA-UHFFFAOYSA-N 1 0 383.477 2.078 1 0 GEAFRO C[C@@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc32)CC1)c1ccc(F)cc1 ZINC000095582867 136182344 /nfs/dbraw/zinc/18/23/44/136182344.db2.gz NYQLHIXUWWCSBD-CYBMUJFWSA-N 1 0 382.443 2.272 1 0 GEAFRO FC(F)(F)Oc1cccc(-n2nnc3ccc(N4C[C@@H]5C[NH2+]C[C@H]5C4)nc32)c1 ZINC000073387222 222271055 /nfs/dbraw/zinc/27/10/55/222271055.db2.gz ZOSLTFMNLPTPHD-RYUDHWBXSA-N 1 0 390.369 2.370 1 0 GEAFRO c1ccc(CCNc2nc(Nc3ccncc3)nc(N3CC[NH2+]CC3)n2)cc1 ZINC000045298862 581092410 /nfs/dbraw/zinc/09/24/10/581092410.db2.gz AWMGQCCTIZRQSA-UHFFFAOYSA-N 1 0 376.468 2.074 1 0 GEAFRO CC[C@@H]1C2=C3[N@@H+](CCCC2)[C@H]([C@@H]2C[C@H](C)C(=O)O2)C[C@@]32OC(=O)[C@@H](C)[C@H]2[C@@H]1O ZINC000103565569 291114356 /nfs/dbraw/zinc/11/43/56/291114356.db2.gz AQNPGXKKPJKNFG-NOULQYMOSA-N 1 0 389.492 2.399 1 0 biogenic,in-vitro GEAFRO CC1CC[NH+](CC[C@H]2CCCN2S(=O)(=O)c2ccc3n[nH]nc3c2)CC1 ZINC000013819785 207000570 /nfs/dbraw/zinc/00/05/70/207000570.db2.gz VFFKMBWTNDMDTC-OAHLLOKOSA-N 1 0 377.514 2.233 1 0 GEAFRO NC(=O)c1cc([C@H](O)C[NH+]2CCN(c3ccc(Cl)cc3)CC2)ccc1O ZINC000026994534 207322976 /nfs/dbraw/zinc/32/29/76/207322976.db2.gz ZUUJVRTUHLGCBC-GOSISDBHSA-N 1 0 375.856 2.000 1 0 GEAFRO COC(=O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(ccc4OC)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000028263629 207339044 /nfs/dbraw/zinc/33/90/44/207339044.db2.gz MOJBKWAKHXFXPN-FFEUSGHHSA-N 1 0 397.471 2.089 1 0 GEAFRO C[C@@H]1CCCC[N@@H+]1CCCN1CC(=O)N(CCc2ccc(F)cc2)CC1=O ZINC000028471237 207341788 /nfs/dbraw/zinc/34/17/88/207341788.db2.gz LEERABIXWHCMLC-QGZVFWFLSA-N 1 0 375.488 2.304 1 0 GEAFRO CCCCN1CC2(CC[NH+](C[C@H](O)[C@H]3COc4ccccc4O3)CC2)OC1=O ZINC000028762301 207348744 /nfs/dbraw/zinc/34/87/44/207348744.db2.gz IWAQDHIFFZYRIZ-QFBILLFUSA-N 1 0 390.480 2.274 1 0 GEAFRO CNc1nc2cc(-c3cccc(C[C@H]([NH3+])C(N)=O)c3)sc2n2c(C)cnc12 ZINC000028950793 207351655 /nfs/dbraw/zinc/35/16/55/207351655.db2.gz ILOYIIQDZQBDDS-ZDUSSCGKSA-N 1 0 380.477 2.316 1 0 GEAFRO CC[NH2+]C[C@H]1CNC(=O)c2cc3ccc(C(=O)Nc4nccs4)cc3n2C1 ZINC000029125754 207356299 /nfs/dbraw/zinc/35/62/99/207356299.db2.gz XQZOZIZDEUGUED-LBPRGKRZSA-N 1 0 383.477 2.319 1 0 GEAFRO Cn1cc(-c2cnn3c2nc(CC2CC[NH2+]CC2)c(Br)c3N)cn1 ZINC000066111828 207879391 /nfs/dbraw/zinc/87/93/91/207879391.db2.gz XGHLVURXUCRLJP-UHFFFAOYSA-N 1 0 390.289 2.017 1 0 GEAFRO C[NH+]1CCN(Cc2nc3c4cc(Br)ccc4oc3c(=O)[nH]2)CC1 ZINC000084708263 208097584 /nfs/dbraw/zinc/09/75/84/208097584.db2.gz OOINHKLROPYETD-UHFFFAOYSA-N 1 0 377.242 2.179 1 0 in-vitro GEAFRO CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)[NH2+]C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095599486 208237939 /nfs/dbraw/zinc/23/79/39/208237939.db2.gz ACBVZQMFXFPRGI-LBTNJELSSA-N 1 0 377.485 2.129 3 0 GEAFRO [NH3+]C[C@@H](C(=O)N1CCN(c2ncnc3[nH]ccc32)CC1)c1ccc(Cl)cc1 ZINC000064539221 136157006 /nfs/dbraw/zinc/15/70/06/136157006.db2.gz SBRSSMHWCHVBFI-MRXNPFEDSA-N 1 0 384.871 2.002 1 0 GEAFRO COc1cc2c(cc1OC)[C@@]13CC[N@@H+]4C/C(=C/CO)[C@H](C[C@H]41)[C@H]1CCC(=O)N2[C@H]13 ZINC000059587975 291115965 /nfs/dbraw/zinc/11/59/65/291115965.db2.gz MTGBFCBIKBUQGV-WDMHUFBOSA-N 1 0 396.487 2.093 1 0 biogenic,in-vitro GEAFRO [NH3+]CCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc12 ZINC000003811819 206493336 /nfs/dbraw/zinc/49/33/36/206493336.db2.gz IPCSHRNCCTZQAU-UHFFFAOYSA-N 1 0 378.476 2.397 1 0 GEAFRO CCC[N@H+](CCNS(=O)(=O)N(CC)CC)[C@H]1CCc2c(O)cccc2C1 ZINC000028007754 207332831 /nfs/dbraw/zinc/33/28/31/207332831.db2.gz BEHVFSCUEIBFFU-KRWDZBQOSA-N 1 0 383.558 2.138 1 0 GEAFRO S=C(NCCC1=[NH+][C@H]2C=CC=C[C@@H]2N1)Nc1ccc(Br)cn1 ZINC000027426685 207325256 /nfs/dbraw/zinc/32/52/56/207325256.db2.gz KUNGOWDLUVFODX-RYUDHWBXSA-N 1 0 378.299 2.386 1 0 GEAFRO CCNC(=O)c1ccc(C)c(N2C[C@H]3[NH+]=C(NC4CCCC4)S[C@H]3C2=O)c1 ZINC000029041474 207353345 /nfs/dbraw/zinc/35/33/45/207353345.db2.gz RSSZRZUNYKIVBY-NVXWUHKLSA-N 1 0 386.521 2.464 1 0 GEAFRO CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OCCOCCOC ZINC000029340558 207361234 /nfs/dbraw/zinc/36/12/34/207361234.db2.gz SBQNXJKQGLWJLB-UHFFFAOYSA-N 1 0 387.908 2.036 1 0 GEAFRO CCC(=O)NC1CC[NH+](CCCN2C(=O)COc3cc(F)c(F)cc32)CC1 ZINC000064750389 136157517 /nfs/dbraw/zinc/15/75/17/136157517.db2.gz AVFXNOKZTBKFHQ-UHFFFAOYSA-N 1 0 381.423 2.071 1 0 GEAFRO Cn1c2c(c(=[NH+]CCC[NH+](C)C)c3ccccc31)[C@@H]1C=C(C(=O)[O-])C=C[C@@H]1N2 ZINC000103165879 136190667 /nfs/dbraw/zinc/19/06/67/136190667.db2.gz HGPMOFFVHNVOOV-SJORKVTESA-N 1 0 378.476 2.367 1 0 GEAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2 ZINC000014966322 207034720 /nfs/dbraw/zinc/03/47/20/207034720.db2.gz WPAPODFGOZXFLG-UHFFFAOYSA-N 1 0 385.468 2.411 1 0 in-vivo GEAFRO O=c1cccc2n1C[C@@H]1C[C@H]2C[N@@H+](Cc2nnc(-c3ccc4c(c3)OCO4)o2)C1 ZINC000020177785 207181203 /nfs/dbraw/zinc/18/12/03/207181203.db2.gz FTKVAEAZIKGCJX-HIFRSBDPSA-N 1 0 392.415 2.246 1 0 GEAFRO CC(=O)Nc1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CC[N@@H+]3C2)cc1 ZINC000027854027 207331668 /nfs/dbraw/zinc/33/16/68/207331668.db2.gz CWRQNZXCKKVFTG-MJGOQNOKSA-N 1 0 381.480 2.415 1 0 GEAFRO Cc1cc(=O)n2nc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)ccc2n1 ZINC000028707362 207345965 /nfs/dbraw/zinc/34/59/65/207345965.db2.gz ZWTXUECSRGSDEG-BZNIZROVSA-N 1 0 389.381 2.136 1 0 GEAFRO Cc1cc(N2CC[NH2+]CC2)c2c(c1)N(S(=O)(=O)c1ccccc1F)CCO2 ZINC000028948472 207350598 /nfs/dbraw/zinc/35/05/98/207350598.db2.gz XVRPRWGSQMQJEH-UHFFFAOYSA-N 1 0 391.468 2.131 1 0 GEAFRO NC(=[NH2+])NCCC[C@H]1NC(=O)c2ccc(Cl)cc2N(Cc2ccccc2)C1=O ZINC000029133410 207358718 /nfs/dbraw/zinc/35/87/18/207358718.db2.gz CWVXKDNUHVPLLR-MRXNPFEDSA-N 1 0 399.882 2.248 1 0 GEAFRO C[C@@H](CCCN1C(=O)CC(C)(C)CC1=O)[NH+]1CCN(c2ncc(F)cn2)CC1 ZINC000029462142 207363372 /nfs/dbraw/zinc/36/33/72/207363372.db2.gz SOXNWHSPEFIWGX-HNNXBMFYSA-N 1 0 391.491 2.082 1 0 GEAFRO FC(F)(F)Oc1cccc(-n2nnc3ccc(N4C[C@H]5C[NH2+]C[C@@H]5C4)nc32)c1 ZINC000073387217 222271123 /nfs/dbraw/zinc/27/11/23/222271123.db2.gz ZOSLTFMNLPTPHD-VXGBXAGGSA-N 1 0 390.369 2.370 1 0 GEAFRO C[NH+]1CCN(c2ccc3nc(-c4c(N)c5ccccc5[nH]c4=O)nc-3[nH]2)CC1 ZINC000036176832 581099926 /nfs/dbraw/zinc/09/99/26/581099926.db2.gz ARXCFPVKEORMCL-UHFFFAOYSA-N 1 0 375.436 2.213 1 0 GEAFRO CC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)c(O)cc4[C@@]34CC[N@H+](C[C@@H]3O[C@@H]31)[C@H]42 ZINC000040828997 206263406 /nfs/dbraw/zinc/26/34/06/206263406.db2.gz BECBFSXLBJGONE-DIMUUIPOSA-N 1 0 398.459 2.147 1 0 in-vitro GEAFRO O=C1NCCN1c1ccc(CN2CC[N@H+](C3CCCCC3)[C@@H](CCO)C2)cc1 ZINC000019226853 207109589 /nfs/dbraw/zinc/10/95/89/207109589.db2.gz UORDPQUSPJVMHX-NRFANRHFSA-N 1 0 386.540 2.418 3 0 GEAFRO O=C1NC(=O)C(c2ccc3c(c2)COC3)=C1c1cn2c3c1cccc3C[NH2+]CC2 ZINC000028132776 207335037 /nfs/dbraw/zinc/33/50/37/207335037.db2.gz ZVSDEXYXGKLASP-UHFFFAOYSA-N 1 0 385.423 2.342 1 0 GEAFRO [NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(Cl)cc1 ZINC000028820803 207348657 /nfs/dbraw/zinc/34/86/57/207348657.db2.gz GYQQPDHZRXBWHP-GFCCVEGCSA-N 1 0 387.793 2.253 1 0 GEAFRO C[NH+](C)C[C@H]1CNC(=O)c2cc3ccc(C(=O)Nc4nccs4)cc3n2C1 ZINC000029125750 207355346 /nfs/dbraw/zinc/35/53/46/207355346.db2.gz KCLRWGHGJYQLSM-GFCCVEGCSA-N 1 0 383.477 2.271 1 0 GEAFRO COC(=O)[C@@H]1C[C@@H]([NH3+])C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000036221560 207517527 /nfs/dbraw/zinc/51/75/27/207517527.db2.gz VCZKRKGJSSFJER-GKRPYSMHSA-N 1 0 389.448 2.396 1 0 GEAFRO [NH3+][C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NC(=O)c2ccc(F)c(F)c2)CC1 ZINC000100772227 208380664 /nfs/dbraw/zinc/38/06/64/208380664.db2.gz UUCMWQOGZNNWGQ-CVGURMSBSA-N 1 0 383.414 2.151 1 0 GEAFRO FC(F)(F)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CC[NH2+]CC3)cn2)n1 ZINC000064539084 136156923 /nfs/dbraw/zinc/15/69/23/136156923.db2.gz BKZPGXYNQVAVMA-UHFFFAOYSA-N 1 0 390.373 2.434 1 0 GEAFRO Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H]([NH3+])Cc4ccc(Cl)cc4)CC3)c12 ZINC000064549212 136156969 /nfs/dbraw/zinc/15/69/69/136156969.db2.gz COZRJRQGTYHRBB-MRXNPFEDSA-N 1 0 398.898 2.138 1 0 GEAFRO COc1ccccc1S(=O)(=O)n1cc2c3c1cccc3N1CC[NH2+]C[C@H]1C2 ZINC000118362561 136192296 /nfs/dbraw/zinc/19/22/96/136192296.db2.gz NWDBPARGLORFCM-OAHLLOKOSA-N 1 0 383.473 2.221 1 0 GEAFRO CC[C@H]1[C@H]2CCCC[N@H+]3[C@H]([C@@H]4C[C@H](C)C(=O)O4)CC[C@]23[C@H]2[C@@H]1OC(=O)[C@@]2(C)O ZINC000070454820 560047925 /nfs/dbraw/zinc/04/79/25/560047925.db2.gz SVSUKQDSRBZWNP-DMGQJRCBSA-N 1 0 391.508 2.274 1 0 biogenic,in-vitro GEAFRO O=C(CN1CCC([NH+]2CCCC2)CC1)N1CCc2[nH]c(=O)c3ccccc3c2C1 ZINC000013536350 581101337 /nfs/dbraw/zinc/10/13/37/581101337.db2.gz DXYOJGMUYNMHOR-UHFFFAOYSA-N 1 0 394.519 2.385 1 0 GEAFRO CC(C)(C)[NH2+]Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1 ZINC000013727917 210084419 /nfs/dbraw/zinc/08/44/19/210084419.db2.gz LZPRDWHLIGTSLN-UHFFFAOYSA-N 1 0 388.536 2.116 1 0 GEAFRO CCOC(=O)c1[nH]c2ccc(CCN3C(=O)CCC3=O)cc2c1CC[NH+](C)C ZINC000013605912 210073132 /nfs/dbraw/zinc/07/31/32/210073132.db2.gz IUHDNUNMXXMLSH-UHFFFAOYSA-N 1 0 385.464 2.140 1 0 GEAFRO COc1ccc2c(c1)C[C@@H]([NH+]1CCN(c3cccc4c3OCCO4)CC1)[C@@H]2O ZINC000013471777 210063084 /nfs/dbraw/zinc/06/30/84/210063084.db2.gz GMBUBVLUQFAQMU-TZIWHRDSSA-N 1 0 382.460 2.247 1 0 GEAFRO COC(=O)C1=C[C@@]23C=CC[N@H+]4CC[C@@]5(c6ccc7c(c6N[C@]15CC2)OCO7)[C@@H]43 ZINC000014827756 291115173 /nfs/dbraw/zinc/11/51/73/291115173.db2.gz IFJMJHZFUMYZHD-DXBBTUNJSA-N 1 0 378.428 2.355 1 0 biogenic,in-vitro GEAFRO Cc1ccccc1N1CC[NH+](CCCCN2CC(=O)N3CCCC[C@H]3C2=O)CC1 ZINC000013861502 136201575 /nfs/dbraw/zinc/20/15/75/136201575.db2.gz ACBRSXOTZHFOPE-NRFANRHFSA-N 1 0 398.551 2.121 1 0 GEAFRO COc1cccc(S(=O)(=O)n2cc3c4c2cccc4N2CC[NH2+]C[C@H]2C3)c1 ZINC000118363116 537136416 /nfs/dbraw/zinc/13/64/16/537136416.db2.gz DOBUOBAPPQDHPY-OAHLLOKOSA-N 1 0 383.473 2.221 1 0 GEAFRO Cc1nnc(C(=O)[C@@H]2C[C@H](F)CN2C(=O)C[NH2+]C23CC4CC(CC(C4)C2)C3)o1 ZINC000028823381 581093259 /nfs/dbraw/zinc/09/32/59/581093259.db2.gz AXOWQXJUIMEKIY-PGPWEFTKSA-N 1 0 390.459 2.058 1 0 GEAFRO Cc1ncc2c(n1)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000013800210 210091912 /nfs/dbraw/zinc/09/19/12/210091912.db2.gz TXYHVHRAQHKCHR-LMDOGRNLSA-N 1 0 391.471 2.190 1 0 GEAFRO CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CC[NH2+]CC1)c1ccccc1-2 ZINC000013795907 210091342 /nfs/dbraw/zinc/09/13/42/210091342.db2.gz KQVZXNIYADSFGU-UHFFFAOYSA-N 1 0 383.452 2.173 1 0 GEAFRO O=c1[nH]c2ccccc2c(=O)n1CC[NH+]1CCC([C@H](O)c2ccccc2)CC1 ZINC000013731468 210086689 /nfs/dbraw/zinc/08/66/89/210086689.db2.gz GGHSWCJJSMUMDL-HXUWFJFHSA-N 1 0 379.460 2.135 1 0 GEAFRO CC[C@H](C)[NH2+]Cc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1 ZINC000013727908 210085109 /nfs/dbraw/zinc/08/51/09/210085109.db2.gz ZBMVGQKSAIYMRW-NSHDSACASA-N 1 0 388.536 2.116 1 0 GEAFRO NC(=[NH2+])NCc1ccc([C@@H]2CC/C(=C\I)OC2=O)cc1 ZINC000013651070 210075180 /nfs/dbraw/zinc/07/51/80/210075180.db2.gz HNGQAWXKSWVXIP-VNKGSWCUSA-N 1 0 385.205 2.367 1 0 GEAFRO [NH3+]CCc1c[nH]c2ccc(C[C@@H]3NC(=O)N(CCc4ccccc4)C3=O)cc12 ZINC000013603462 210072906 /nfs/dbraw/zinc/07/29/06/210072906.db2.gz XRVJOLNBJVOAFI-FQEVSTJZSA-N 1 0 376.460 2.375 1 0 GEAFRO CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CC[N@@H+]1CCc2ccccc2C1 ZINC000084726384 211174403 /nfs/dbraw/zinc/17/44/03/211174403.db2.gz FPLAAEYIEZOPQC-NRFANRHFSA-N 1 0 377.488 2.481 1 0 GEAFRO CN(CC[NH+]1CCCCC1)C(=O)N1CCC2(CC1)Nc1ccccc1C(=O)N2 ZINC000045505870 210826219 /nfs/dbraw/zinc/82/62/19/210826219.db2.gz JTBTVMJVGXQORV-UHFFFAOYSA-N 1 0 385.512 2.172 1 0 GEAFRO O=C(NCCC[NH+]1CCCC1)c1ccc2c(c1)[nH]c(=O)n(C1CCCCC1)c2=O ZINC000028642565 210530346 /nfs/dbraw/zinc/53/03/46/210530346.db2.gz VUEGUFHUYCUAHT-UHFFFAOYSA-N 1 0 398.507 2.411 1 0 GEAFRO O=c1c2ccccc2nc2sc(Nc3cccc(N4CC[NH2+]CC4)c3)nn21 ZINC000169304278 136197167 /nfs/dbraw/zinc/19/71/67/136197167.db2.gz NQKCKZPJFCEUKN-UHFFFAOYSA-N 1 0 378.461 2.457 1 0 GEAFRO COc1ccc(NC(=O)O[C@@H]2CC[C@H]([C@H]([NH3+])C(=O)N3CCSC3)C2)cc1 ZINC000027979839 221664260 /nfs/dbraw/zinc/66/42/60/221664260.db2.gz LKYFKLGYIAVFES-MAZHCROVSA-N 1 0 379.482 2.273 1 0 GEAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4cscc4c3=O)C[C@@H]21 ZINC000013863021 210096326 /nfs/dbraw/zinc/09/63/26/210096326.db2.gz QOFCJVQVURHXTF-XJKSGUPXSA-N 1 0 397.500 2.422 1 0 GEAFRO O=c1[nH]c2c(c3ccccc31)CN(S(=O)(=O)CC[NH+]1CCCCC1)CC2 ZINC000013536365 210064365 /nfs/dbraw/zinc/06/43/65/210064365.db2.gz NRTSRHOHUNUCTH-UHFFFAOYSA-N 1 0 375.494 2.114 1 0 GEAFRO CN1c2cc(C(=O)NCCC[NH+](C)C)ccc2[S@@](=O)c2ccccc2C1=O ZINC000169309913 211634136 /nfs/dbraw/zinc/63/41/36/211634136.db2.gz GAUDHVYNVFYMSQ-HHHXNRCGSA-N 1 0 385.489 2.125 1 0 GEAFRO O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NCC3CC[NH2+]CC3)nc12 ZINC000096270703 211328122 /nfs/dbraw/zinc/32/81/22/211328122.db2.gz NQILECKDJCJFOD-UHFFFAOYSA-N 1 0 390.451 2.269 1 0 GEAFRO Cc1ccc2c(c1)n(C)nc2-c1cnc2[nH]cc(C(=O)N[C@@]3(C)CC[NH2+]C3)c2n1 ZINC000095604761 211282931 /nfs/dbraw/zinc/28/29/31/211282931.db2.gz MNULNRKCIHEFMM-NRFANRHFSA-N 1 0 389.463 2.302 1 0 GEAFRO CC[C@@H]1[C@H]2CCCC[N@H+]3[C@H]([C@@H]4C[C@H](C)C(=O)O4)CC[C@@]23[C@@H]2[C@H]1OC(=O)[C@@]2(C)O ZINC000070454818 211039678 /nfs/dbraw/zinc/03/96/78/211039678.db2.gz SVSUKQDSRBZWNP-ASEVHZGESA-N 1 0 391.508 2.274 1 0 biogenic,in-vitro GEAFRO Cc1ccc(-n2c(=O)cc(N3CC[NH+](Cc4ccccc4)CC3)[nH]c2=O)cc1 ZINC000059817816 136155755 /nfs/dbraw/zinc/15/57/55/136155755.db2.gz VJSLGRKWJBDITA-UHFFFAOYSA-N 1 0 376.460 2.156 3 0 GEAFRO CNc1nc2[nH]c(-c3cccc(N4CC[NH+](C)CC4)n3)cc2c2c1ncn2C ZINC000073157088 136171509 /nfs/dbraw/zinc/17/15/09/136171509.db2.gz YFRSSQHBXLMDAZ-UHFFFAOYSA-N 1 0 376.468 2.305 1 0 GEAFRO Cc1c2c(OC3CC[NH+](C)CC3)cc(O)cc2oc(=O)c1N1CCN(C)CC1 ZINC000096911655 136187868 /nfs/dbraw/zinc/18/78/68/136187868.db2.gz MHTHGVSLECYCDW-UHFFFAOYSA-N 1 0 387.480 2.032 1 0 GEAFRO COc1ccccc1S(=O)(=O)n1cc2c3c1cccc3N1CC[NH2+]C[C@@H]1C2 ZINC000118362564 136192259 /nfs/dbraw/zinc/19/22/59/136192259.db2.gz NWDBPARGLORFCM-HNNXBMFYSA-N 1 0 383.473 2.221 1 0 GEAFRO COC(=O)c1cc(Br)cnc1N1CCC([NH2+]C2CCOCC2)CC1 ZINC000169303862 136197169 /nfs/dbraw/zinc/19/71/69/136197169.db2.gz AEJRXZAXGRDVEN-UHFFFAOYSA-N 1 0 398.301 2.368 3 0 GEAFRO O=C([C@@H]1C[NH2+][C@H](C(=O)N2CCCC2)C1)N1Cc2cc(Cl)c(Cl)cc2C1 ZINC000014949302 210130603 /nfs/dbraw/zinc/13/06/03/210130603.db2.gz XDUYJOAVSBIXIG-ZBEGNZNMSA-N 1 0 382.291 2.436 1 0 GEAFRO CC1CC[NH+](CC[C@H]2CCCN2S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 ZINC000013819787 210092248 /nfs/dbraw/zinc/09/22/48/210092248.db2.gz LGDTYPISRHBAFN-OAHLLOKOSA-N 1 0 392.525 2.131 1 0 GEAFRO Cc1ccc2c(c1)N(C(=O)N1CC[NH2+]CC1)Cc1c(C(=O)OC(C)(C)C)ncn1-2 ZINC000013796002 210091636 /nfs/dbraw/zinc/09/16/36/210091636.db2.gz KVLYQMWKFGMZDX-UHFFFAOYSA-N 1 0 397.479 2.481 1 0 GEAFRO CC(C)c1[nH]nc2c1C(=O)c1c-2cccc1NC(=O)CN1CCC(C[NH3+])CC1 ZINC000013492178 210065461 /nfs/dbraw/zinc/06/54/61/210065461.db2.gz RABZCZVASTTWML-UHFFFAOYSA-N 1 0 381.480 2.354 1 0 GEAFRO CN(C)N1C(=O)CC2(CC[NH+](CCCC(=O)c3ccc(F)cc3)CC2)C1=O ZINC000001641798 209229562 /nfs/dbraw/zinc/22/95/62/209229562.db2.gz ILVXNXRHHAUIEM-UHFFFAOYSA-N 1 0 375.444 2.106 1 0 GEAFRO CO[C@H]1COCC[C@@H]1[NH2+][C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncccc3C2)C1 ZINC000095598266 211282684 /nfs/dbraw/zinc/28/26/84/211282684.db2.gz IDPCGLQTORUCBB-GHJIKITLSA-N 1 0 399.535 2.309 1 0 GEAFRO CN(C)C(=O)[C@H](Cn1cccn1)C[NH+]1CCC2(CC1)OCCc1ccsc12 ZINC000084672544 211173193 /nfs/dbraw/zinc/17/31/93/211173193.db2.gz JEMCPFWOAWEARU-KRWDZBQOSA-N 1 0 388.537 2.213 1 0 GEAFRO COc1ccc(C(=O)NCC2(N3CC[NH+](C)CC3)Cc3ccccc3C2)cc1 ZINC000072180153 211081917 /nfs/dbraw/zinc/08/19/17/211081917.db2.gz CWDHNRALFIFGHZ-UHFFFAOYSA-N 1 0 379.504 2.210 1 0 GEAFRO COc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3[NH3+])n3ccnc3c2C(N)=O)c1 ZINC000040379769 210784144 /nfs/dbraw/zinc/78/41/44/210784144.db2.gz QTQUGUWDCMAQRW-CABCVRRESA-N 1 0 395.467 2.262 1 0 GEAFRO Cc1ccc(C[C@@H]([NH3+])C(=O)N2CCN(c3ncnc4ccccc43)CC2)cc1 ZINC000064540982 136156907 /nfs/dbraw/zinc/15/69/07/136156907.db2.gz KQIAVTQYXPWLEL-LJQANCHMSA-N 1 0 375.476 2.157 1 0 GEAFRO Cn1c2c(c(=[NH+]CCC[NH+](C)C)c3ccccc31)[C@H]1C=C(C(=O)[O-])C=C[C@@H]1N2 ZINC000103165873 136190767 /nfs/dbraw/zinc/19/07/67/136190767.db2.gz HGPMOFFVHNVOOV-IRXDYDNUSA-N 1 0 378.476 2.367 1 0 GEAFRO CS(=O)(=O)c1ccc(N2C[C@H](C[NH3+])[C@@H](c3cc(F)ccc3F)CC2=O)cc1 ZINC000169312405 136197146 /nfs/dbraw/zinc/19/71/46/136197146.db2.gz IWTAAQGDAJIDDF-LRDDRELGSA-N 1 0 394.443 2.464 1 0 GEAFRO O=c1[nH]c2ccccc2c(=O)n1CC[NH+]1CCC([C@@H](O)c2ccccc2)CC1 ZINC000013731471 210086068 /nfs/dbraw/zinc/08/60/68/210086068.db2.gz GGHSWCJJSMUMDL-FQEVSTJZSA-N 1 0 379.460 2.135 1 0 GEAFRO CO[C@H]1COCC[C@H]1[NH2+][C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncccc3C2)C1 ZINC000095598268 211282486 /nfs/dbraw/zinc/28/24/86/211282486.db2.gz IDPCGLQTORUCBB-XLQGDHTPSA-N 1 0 399.535 2.309 1 0 GEAFRO Cc1c(C)c(Cc2ccc(F)c(C(=O)N3CCC4(CC[NH2+]4)CC3)c2)n[nH]c1=O ZINC000045388110 210825201 /nfs/dbraw/zinc/82/52/01/210825201.db2.gz IHBHIMHRMGGICS-UHFFFAOYSA-N 1 0 384.455 2.085 1 0 GEAFRO C[NH+](C)C1COC2C3=CC4OC(=O)C5(C)C4C(C)(CCC5O)C3CCC21C ZINC000004097738 560194867 /nfs/dbraw/zinc/19/48/67/560194867.db2.gz MRVMMDQTZLIFLF-PWQJHGGPSA-N 1 0 375.509 2.381 1 0 in-vitro GEAFRO COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](C[NH+](C)C)C1 ZINC000013832134 210094358 /nfs/dbraw/zinc/09/43/58/210094358.db2.gz IYHYXKBLRAJUGQ-CYBMUJFWSA-N 1 0 388.295 2.377 1 0 GEAFRO Nc1c(Br)cc(C[C@@H]2C[NH+]=C(N)N=C2N)cc1Br ZINC000013757770 210087905 /nfs/dbraw/zinc/08/79/05/210087905.db2.gz HXFKRMZVXALBOK-ZCFIWIBFSA-N 1 0 375.068 2.057 1 0 GEAFRO CCCC[NH2+]Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1 ZINC000013727894 210085068 /nfs/dbraw/zinc/08/50/68/210085068.db2.gz UEMMVUCCPSZNNU-UHFFFAOYSA-N 1 0 388.536 2.118 1 0 GEAFRO COc1ccc2c(c1)C[C@@H]([NH+]1CCN(c3cccc4c3OCCO4)CC1)[C@H]2O ZINC000013471773 210062447 /nfs/dbraw/zinc/06/24/47/210062447.db2.gz GMBUBVLUQFAQMU-CTNGQTDRSA-N 1 0 382.460 2.247 1 0 GEAFRO CC[C@@H]1C2=C3[N@@H+](CCCC2)[C@H]([C@@H]2C[C@H](C)C(=O)O2)C[C@@]32OC(=O)[C@@H](C)[C@H]2[C@H]1O ZINC000103565563 291114368 /nfs/dbraw/zinc/11/43/68/291114368.db2.gz AQNPGXKKPJKNFG-PXEDUFHISA-N 1 0 389.492 2.399 1 0 biogenic,in-vitro GEAFRO CN(C(=O)OCc1ccccc1)[C@@H](C[NH+]1CCCC1)C1=c2ccccc2=NC1 ZINC000095743737 211283088 /nfs/dbraw/zinc/28/30/88/211283088.db2.gz SFVXMMJLIVMIOW-QFIPXVFZSA-N 1 0 377.488 2.204 2 0 GEAFRO CC[C@@H]1[C@H]2CCCC[N@H+]3[C@H]([C@@H]4C[C@H](C)C(=O)O4)CC[C@]23[C@H]2[C@@H]1OC(=O)[C@@]2(C)O ZINC000070454817 211040593 /nfs/dbraw/zinc/04/05/93/211040593.db2.gz SVSUKQDSRBZWNP-MYKAZKENSA-N 1 0 391.508 2.274 1 0 biogenic,in-vitro GEAFRO Cn1cc(-c2cnn3c2nc([C@H]2CCC[NH2+]C2)cc3Nc2nncs2)cn1 ZINC000066101695 211002896 /nfs/dbraw/zinc/00/28/96/211002896.db2.gz UZQLUCAWINOHJN-NSHDSACASA-N 1 0 381.469 2.192 1 0 GEAFRO COC(=O)CCC[NH2+]C[C@@H]1CCN(C(=O)Nc2ccc(COC(C)=O)cc2)C1 ZINC000064448274 210940005 /nfs/dbraw/zinc/94/00/05/210940005.db2.gz VNVUDYZVJJIEOC-KRWDZBQOSA-N 1 0 391.468 2.146 1 0 GEAFRO Cc1ccc2[nH]c(=O)c3cc(C(=O)NCCN4CC[NH+](C)CC4)sc3c2c1 ZINC000020356867 210329293 /nfs/dbraw/zinc/32/92/93/210329293.db2.gz PATOGWMQFGARHC-UHFFFAOYSA-N 1 0 384.505 2.028 3 0 GEAFRO C[NH+]1CCC(C(=O)Nc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)CC1 ZINC000045347414 581098868 /nfs/dbraw/zinc/09/88/68/581098868.db2.gz DZORYJZYAWVJHD-UHFFFAOYSA-N 1 0 377.448 2.405 1 0 GEAFRO O=CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](C[NH+]2CCCC2)C1 ZINC000013832107 210094613 /nfs/dbraw/zinc/09/46/13/210094613.db2.gz VZELDQLPRRHTQM-HNNXBMFYSA-N 1 0 384.307 2.301 1 0 GEAFRO [NH3+][C@H](Cc1ccccc1)C(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O ZINC000095610245 211281994 /nfs/dbraw/zinc/28/19/94/211281994.db2.gz IZFLEKMFQRVPCL-KNQAVFIVSA-N 1 0 398.466 2.488 1 0 GEAFRO C[NH2+]C[C@H](O)CCN1c2ccccc2N(c2c(F)cccc2F)S1(=O)=O ZINC000049089676 210862204 /nfs/dbraw/zinc/86/22/04/210862204.db2.gz KCQQWPYAESYXHU-GFCCVEGCSA-N 1 0 383.420 2.138 1 0 GEAFRO Cc1ccccc1-n1c(=O)cc(N2CC[NH+](Cc3ccccc3)CC2)[nH]c1=O ZINC000058062240 136154418 /nfs/dbraw/zinc/15/44/18/136154418.db2.gz STEJAUDALALGML-UHFFFAOYSA-N 1 0 376.460 2.156 3 0 GEAFRO O=C1NCCN1c1ccc(CN2CC[N@H+](C3CCCCC3)[C@H](CCO)C2)cc1 ZINC000019226850 210233125 /nfs/dbraw/zinc/23/31/25/210233125.db2.gz UORDPQUSPJVMHX-OAQYLSRUSA-N 1 0 386.540 2.418 3 0 GEAFRO Cc1ccc2c(c1)n(C)nc2-c1cnc2[nH]cc(C(=O)N[C@]3(C)CC[NH2+]C3)c2n1 ZINC000095604760 211282527 /nfs/dbraw/zinc/28/25/27/211282527.db2.gz MNULNRKCIHEFMM-OAQYLSRUSA-N 1 0 389.463 2.302 1 0 GEAFRO Nc1nccc(-c2ccc3nc([C@@H]4C[NH2+]C[C@H]4c4ccccc4)[nH]c(=O)c3c2)n1 ZINC000095589966 211280020 /nfs/dbraw/zinc/28/00/20/211280020.db2.gz PUSXOXAIZFRKOX-DLBZAZTESA-N 1 0 384.443 2.433 1 0 GEAFRO CCCCNC(=O)OC[C@@H](O)Cn1cc(C[N@H+](C)CC2CCCCC2)nn1 ZINC000082153251 211164361 /nfs/dbraw/zinc/16/43/61/211164361.db2.gz GJFPCYAMHJJUHN-SFHVURJKSA-N 1 0 381.521 2.177 1 0 GEAFRO CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CC[NH2+]CC3)CC2)no1 ZINC000071329932 211045207 /nfs/dbraw/zinc/04/52/07/211045207.db2.gz ZWVYVOGHOIVRBT-UHFFFAOYSA-N 1 0 377.489 2.038 1 0 GEAFRO Cn1cc(-c2cnn3c2nc(C[C@@H]2CCC[NH2+]C2)c(Br)c3N)cn1 ZINC000066111831 211002977 /nfs/dbraw/zinc/00/29/77/211002977.db2.gz KGHAUCVQULTIQE-JTQLQIEISA-N 1 0 390.289 2.017 1 0 GEAFRO CC[C@]12CC(C(=O)OC)=C3Nc4cc(OC)ccc4[C@]34CC[N@H+](C[C@H]3O[C@H]31)[C@H]42 ZINC000085511412 291114765 /nfs/dbraw/zinc/11/47/65/291114765.db2.gz YKTXUUJZENEUGL-XHCHQYRPSA-N 1 0 382.460 2.441 1 0 biogenic,in-vitro GEAFRO COc1cc(C(=O)O[C@@H]2C[C@@H]3C[C@@H](OC(C)=O)[C@H](C2)[N@@H+]3C)cc(OC)c1OC ZINC000095911398 291115596 /nfs/dbraw/zinc/11/55/96/291115596.db2.gz WJICHKNOWJBIKJ-LVQVYYBASA-N 1 0 393.436 2.036 1 0 biogenic,in-vitro GEAFRO COC(=O)C1=CO[C@@H](C)[C@@H]2C[N@@H+]3CC[C@]4(C(=O)Nc5cc(OC)ccc54)[C@H]3C[C@H]12 ZINC000005748736 212117190 /nfs/dbraw/zinc/11/71/90/212117190.db2.gz SRKHGHLMEDVZRX-CHWCZTQMSA-N 1 0 398.459 2.071 1 0 GEAFRO COCC[C@H]1C[C@H]2C[N@@H+]3CCc4c5ccccc5[nH]c4[C@](C(=O)OCCO)(C2)[C@H]13 ZINC000013522296 221270597 /nfs/dbraw/zinc/27/05/97/221270597.db2.gz VOCSICAFSPBNRT-RUHLTRSKSA-N 1 0 398.503 2.244 1 0 in-vivo GEAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4ccncc4c3=O)C[C@@H]21 ZINC000013863025 221291491 /nfs/dbraw/zinc/29/14/91/221291491.db2.gz KRBXRJXSCYGFMO-KBXCAEBGSA-N 1 0 392.459 2.168 1 0 GEAFRO O=C([C@@H]1Cc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2C[NH2+]1)N1CC[C@H](F)C1 ZINC000014958964 221319856 /nfs/dbraw/zinc/31/98/56/221319856.db2.gz XBWNUNHLYKHRFT-OALUTQOASA-N 1 0 392.438 2.118 1 0 GEAFRO C[C@H]1COC[C@H](C)N1c1nc2c(cccc2C(=O)N[C@@H]2C[NH+]3CCC2CC3)o1 ZINC000064539326 222072378 /nfs/dbraw/zinc/07/23/78/222072378.db2.gz ABIDZKZAFOTHFB-GRDNDAEWSA-N 1 0 384.480 2.265 1 0 GEAFRO COc1cccc(N2c3ccccc3N(CC[C@@H]3C[NH2+]CCO3)S2(=O)=O)c1 ZINC000072120308 222206537 /nfs/dbraw/zinc/20/65/37/222206537.db2.gz XPDPSRJQWMZUMS-QGZVFWFLSA-N 1 0 389.477 2.277 1 0 GEAFRO CC(C)[C@](C)(O)[C@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc43)n2)CC[NH2+]1 ZINC000095585675 535286387 /nfs/dbraw/zinc/28/63/87/535286387.db2.gz PDSONWYECZHBAE-QRWLVFNGSA-N 1 0 384.459 2.344 1 0 GEAFRO Cc1c(C)c(Cc2ccc(F)c(C(=O)N3CCC4(CC[NH2+]C4)CC3)c2)n[nH]c1=O ZINC000045364985 581092436 /nfs/dbraw/zinc/09/24/36/581092436.db2.gz AGPBKWLVIQTDCG-UHFFFAOYSA-N 1 0 398.482 2.332 1 0 GEAFRO NC(=[NH2+])NCCC[C@H](NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1 ZINC000012503351 581098123 /nfs/dbraw/zinc/09/81/23/581098123.db2.gz NQABUEUFRXDDFI-AWEZNQCLSA-N 1 0 387.509 2.417 1 0 in-vivo GEAFRO COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2C[N@@H+]3CC[C@H]4c5c(cccc5OC)N[C@H]4[C@H]3C[C@@H]21 ZINC000095913572 291115178 /nfs/dbraw/zinc/11/51/78/291115178.db2.gz WHOUHQRGRVIKFB-OHLIODBNSA-N 1 0 386.492 2.227 1 0 biogenic,in-vitro GEAFRO O=S1(=O)NCc2ccccc2N1C1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000028387532 221676123 /nfs/dbraw/zinc/67/61/23/221676123.db2.gz SILNMLUBNWDOCT-UHFFFAOYSA-N 1 0 383.517 2.473 1 0 GEAFRO COc1ccccc1C(=O)NCC1(N2CC[NH+](C)CC2)Cc2ccccc2C1 ZINC000072180360 222216221 /nfs/dbraw/zinc/21/62/21/222216221.db2.gz DHAOKOHKXTXQSE-UHFFFAOYSA-N 1 0 379.504 2.210 1 0 GEAFRO CC[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H]2C2=C3[N@H+](CCCC[C@@]31O)[C@H]([C@@H]1C[C@H](C)C(=O)O1)C2 ZINC000103571220 291114771 /nfs/dbraw/zinc/11/47/71/291114771.db2.gz FXLCCDTUQJLMJF-NHCUBNPASA-N 1 0 389.492 2.399 1 0 biogenic,in-vitro GEAFRO COC(=O)[C@@]12CC[C@]3(C=CC[N@@H+]4CC[C@@]5(c6cccc(OC)c6N[C@@]15O)[C@@H]43)C2 ZINC000095912646 291115274 /nfs/dbraw/zinc/11/52/74/291115274.db2.gz SKAAIQIJEHWIFO-AOIWZFSPSA-N 1 0 382.460 2.035 1 0 biogenic,in-vitro GEAFRO COC(=O)C1=C2Nc3cc(OC)c(O)cc3[C@@]23CC[N@@H+]2CC[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000040972906 212118588 /nfs/dbraw/zinc/11/85/88/212118588.db2.gz LZVMXRSCSWSPDH-MVWVFHAYSA-N 1 0 398.459 2.148 1 0 in-vitro GEAFRO Nc1nc2c(cnn2CCCc2ccc(C[NH3+])cc2)c2nc(-c3ccco3)nn21 ZINC000013471740 221269515 /nfs/dbraw/zinc/26/95/15/221269515.db2.gz SEYAPVQCSVXUEY-UHFFFAOYSA-N 1 0 388.435 2.408 1 0 GEAFRO O=C(c1ccc2c(c1)c1c3c(cc4c1CC[NH2+]C4)CCC(=O)n23)N1CCOCC1 ZINC000013558712 221273282 /nfs/dbraw/zinc/27/32/82/221273282.db2.gz AENGNZMXXWOIGO-UHFFFAOYSA-N 1 0 389.455 2.499 1 0 GEAFRO Cn1c2c(c(=[NH+]CCC[NH+](C)C)c3ccccc31)[C@H]1C=C(C(=O)[O-])C=C[C@H]1N2 ZINC000103165876 136190774 /nfs/dbraw/zinc/19/07/74/136190774.db2.gz HGPMOFFVHNVOOV-DLBZAZTESA-N 1 0 378.476 2.367 1 0 GEAFRO COc1ccc(S(=O)(=O)n2cc3c4c2cccc4N2CC[NH2+]C[C@@H]2C3)cc1 ZINC000118363056 136192322 /nfs/dbraw/zinc/19/23/22/136192322.db2.gz JWWWFBOCQFFGBA-HNNXBMFYSA-N 1 0 383.473 2.221 1 0 GEAFRO Cc1nc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)nc2c(=O)[nH]1 ZINC000028707359 221682811 /nfs/dbraw/zinc/68/28/11/221682811.db2.gz YLMDGOIMFQBENG-BMIGLBTASA-N 1 0 389.381 2.365 1 0 GEAFRO Cn1cc(-c2cnn3c2nc([C@H]2CCCC[NH2+]2)c(Br)c3N)cn1 ZINC000066100803 222137705 /nfs/dbraw/zinc/13/77/05/222137705.db2.gz RZDXMYMNGFKQLS-LLVKDONJSA-N 1 0 376.262 2.289 1 0 GEAFRO COc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NC2(C[NH2+]C2)C3)cc1 ZINC000072109350 222205667 /nfs/dbraw/zinc/20/56/67/222205667.db2.gz PHUWYUDQWSFJAL-UHFFFAOYSA-N 1 0 386.455 2.479 1 0 GEAFRO CNc1nn2c(nc(C)c(C[NH3+])c2C)c1S(=O)(=O)c1cccc(Cl)c1 ZINC000073161536 222266528 /nfs/dbraw/zinc/26/65/28/222266528.db2.gz HHMKBNDQXHAUMJ-UHFFFAOYSA-N 1 0 379.873 2.333 1 0 GEAFRO O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CCc2ccccc2)[C@H]1O5 ZINC000095753005 222359057 /nfs/dbraw/zinc/35/90/57/222359057.db2.gz NDHIGBQXQCVRAU-QLBRKBSLSA-N 1 0 391.467 2.358 1 0 GEAFRO CC[C@]12CC(C(=O)OC)=C3Nc4cc(OC)ccc4[C@@]34CC[N@H+](C[C@H]3O[C@H]31)[C@H]42 ZINC000085511410 291114761 /nfs/dbraw/zinc/11/47/61/291114761.db2.gz YKTXUUJZENEUGL-GKADJBRLSA-N 1 0 382.460 2.441 1 0 biogenic,in-vitro GEAFRO CNC(=[NH2+])N[C@H](C)CCCC(O)=CC(=O)CCc1ccc(O)c2c1CCCO2 ZINC000085627185 291115161 /nfs/dbraw/zinc/11/51/61/291115161.db2.gz GYPJZJOTACPYQA-CQSZACIVSA-N 1 0 389.496 2.481 1 0 biogenic,in-vitro GEAFRO CC1CC[NH+](CC[C@H]2CCCN2S(=O)(=O)c2ccc3oc(=O)[nH]c3c2)CC1 ZINC000013819789 221290679 /nfs/dbraw/zinc/29/06/79/221290679.db2.gz YXVPQTLPRNPREV-OAHLLOKOSA-N 1 0 393.509 2.396 1 0 GEAFRO O=C([C@H]1Cc2c3ccccc3sc2C[NH2+]1)N1CCN(c2ncccn2)CC1 ZINC000013833816 221291651 /nfs/dbraw/zinc/29/16/51/221291651.db2.gz AIQYENOTCHFRBK-MRXNPFEDSA-N 1 0 379.489 2.054 1 0 GEAFRO CC(=O)OC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH3+])Cc1c(C)cc(O)cc1C ZINC000013863358 221293403 /nfs/dbraw/zinc/29/34/03/221293403.db2.gz QEDGEMHEKUJZEF-UGKGYDQZSA-N 1 0 396.487 2.395 1 0 GEAFRO CC[NH+](CC)CCNC(=O)c1cc(OC)ccc1I ZINC000013814398 221290792 /nfs/dbraw/zinc/29/07/92/221290792.db2.gz WHSROPHBVONSGR-UHFFFAOYSA-N 1 0 376.238 2.371 1 0 GEAFRO C[C@@H](c1ccc(-c2cc(F)c(=O)n(C)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1 ZINC000014947709 221318796 /nfs/dbraw/zinc/31/87/96/221318796.db2.gz QRBOKLSWFCGDFM-IWEFOYFVSA-N 1 0 375.419 2.193 1 0 GEAFRO [NH3+]C[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc32)CC1 ZINC000064539979 136156891 /nfs/dbraw/zinc/15/68/91/136156891.db2.gz IYQSFRNHWXBIKV-OAHLLOKOSA-N 1 0 398.898 2.078 1 0 GEAFRO CC(C)(C)NC1=[NH+]CCNC12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2 ZINC000065074704 222097898 /nfs/dbraw/zinc/09/78/98/222097898.db2.gz QHAGBAGLUIDWPC-UHFFFAOYSA-N 1 0 398.960 2.253 1 0 GEAFRO CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)OCc1ccccc1 ZINC000086864264 222327872 /nfs/dbraw/zinc/32/78/72/222327872.db2.gz YNEWOURRRGPVGX-HKBOAZHASA-N 1 0 398.503 2.192 2 0 GEAFRO NC(=[NH2+])c1cccc(NC(=O)CNS(=O)(=O)c2cccc3ccccc32)c1 ZINC000095566008 222356794 /nfs/dbraw/zinc/35/67/94/222356794.db2.gz FOJOEWMJJIJGHT-UHFFFAOYSA-N 1 0 382.445 2.041 1 0 GEAFRO CCn1c(-c2nonc2N)nc2c1c(OCCC[NH3+])cnc2-c1ccccc1 ZINC000040952852 581095485 /nfs/dbraw/zinc/09/54/85/581095485.db2.gz OAYXVYXQZWJEBE-UHFFFAOYSA-N 1 0 379.424 2.478 1 0 GEAFRO CCNC(=O)c1ccc(C)c(N2C[C@@H]3[NH+]=C(NC4CCCC4)S[C@H]3C2=O)c1 ZINC000029041473 581095769 /nfs/dbraw/zinc/09/57/69/581095769.db2.gz RSSZRZUNYKIVBY-DOTOQJQBSA-N 1 0 386.521 2.464 1 0 GEAFRO Cc1nc2c(nc(-c3ccccc3Cl)n2CCO)c(N2CC[NH+](C)CC2)n1 ZINC000084712954 136175115 /nfs/dbraw/zinc/17/51/15/136175115.db2.gz CCRVSKVUOZLTMX-UHFFFAOYSA-N 1 0 386.887 2.199 1 0 GEAFRO NC(=[NH2+])c1cccc(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)c1 ZINC000095566162 222356789 /nfs/dbraw/zinc/35/67/89/222356789.db2.gz MMTWWBUYKWKDSU-UHFFFAOYSA-N 1 0 382.445 2.041 1 0 GEAFRO Cc1c(C)c(Cc2ccc(F)c(C(=O)N3CCC4(CCC[NH2+]4)CC3)c2)n[nH]c1=O ZINC000045356524 581092370 /nfs/dbraw/zinc/09/23/70/581092370.db2.gz WDRUPQIBBGZODL-UHFFFAOYSA-N 1 0 398.482 2.475 1 0 GEAFRO Nc1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@H+]3CC1CC1)[C@H]2O5 ZINC000013487524 221270520 /nfs/dbraw/zinc/27/05/20/221270520.db2.gz YDPDYJPVIDRZBN-LMDOGRNLSA-N 1 0 391.471 2.069 1 0 GEAFRO COCCS(=O)(=O)N1CCC[C@@H]2C[N@@H+]3CCc4cc(OC)ccc4[C@@H]3C[C@@H]21 ZINC000013820233 221290418 /nfs/dbraw/zinc/29/04/18/221290418.db2.gz GXTRFXMPHALEIX-UXPWSPDFSA-N 1 0 394.537 2.055 1 0 GEAFRO COc1cc2cc(N3CCN(C(=O)c4ccco4)CC3)[nH+]c(N)c2cc1OC ZINC000025987479 221634758 /nfs/dbraw/zinc/63/47/58/221634758.db2.gz QMSHQGHMKHHBQC-UHFFFAOYSA-N 1 0 382.420 2.390 1 0 GEAFRO FC(F)(F)Oc1cccc(-n2nnc3ccc(N4C[C@H]5C[NH2+]C[C@H]5C4)nc32)c1 ZINC000073387213 222270939 /nfs/dbraw/zinc/27/09/39/222270939.db2.gz ZOSLTFMNLPTPHD-TXEJJXNPSA-N 1 0 390.369 2.370 1 0 GEAFRO CC(C)O[C@H]1CC[NH2+][C@@H]1C(=O)Cn1cnc2cccc(C(F)(F)F)c2c1=O ZINC000082153221 222310881 /nfs/dbraw/zinc/31/08/81/222310881.db2.gz MWIYZNNESULBTE-GOEBONIOSA-N 1 0 383.370 2.140 1 0 GEAFRO [NH3+][C@H](Cc1ccccc1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O ZINC000095610244 222359589 /nfs/dbraw/zinc/35/95/89/222359589.db2.gz IZFLEKMFQRVPCL-DENIHFKCSA-N 1 0 398.466 2.488 1 0 GEAFRO CC[C@@H]1[C@@H]2OC(=O)[C@H](C)C2=C2C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)[N@@H+]3CCCCC(=O)[C@]213 ZINC000085541403 291114768 /nfs/dbraw/zinc/11/47/68/291114768.db2.gz AZQNIKXQKXTZDF-LHYOHPDKSA-N 1 0 387.476 2.402 1 0 biogenic,in-vitro GEAFRO CN(C)C(=O)C[NH+]1CCC(n2cc(-c3cccc(O)c3)c3c2ncnc3N)CC1 ZINC000000590739 212164091 /nfs/dbraw/zinc/16/40/91/212164091.db2.gz HUZDGCVNDDSQGA-UHFFFAOYSA-N 1 0 394.479 2.111 1 0 GEAFRO [NH3+]CCCn1c2ccccc2c2c3c(c4c(c21)CC[C@H](O)CC4)C(=O)NC3=O ZINC000005939925 220909287 /nfs/dbraw/zinc/90/92/87/220909287.db2.gz QWQBZKFBTBWKBQ-GFCCVEGCSA-N 1 0 377.444 2.267 1 0 GEAFRO Oc1ccc2c3c1O[C@H]1c4ncccc4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000013487529 221270298 /nfs/dbraw/zinc/27/02/98/221270298.db2.gz UUKFYSADJMUSTK-LMDOGRNLSA-N 1 0 376.456 2.486 1 0 GEAFRO COc1cc2c(cc1OC)[C@@H]1C[C@H]3[C@H](CCCN3S(C)(=O)=O)C[N@@H+]1[C@@H](C)C2 ZINC000013820247 221290307 /nfs/dbraw/zinc/29/03/07/221290307.db2.gz SQUYVGWOAPFRMA-DACLVMHWSA-N 1 0 394.537 2.435 1 0 GEAFRO O=CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](C[NH+]2CCCC2)C1 ZINC000013832108 221292201 /nfs/dbraw/zinc/29/22/01/221292201.db2.gz VZELDQLPRRHTQM-OAHLLOKOSA-N 1 0 384.307 2.301 1 0 GEAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4ccsc4c3=O)C[C@@H]21 ZINC000013863013 221292414 /nfs/dbraw/zinc/29/24/14/221292414.db2.gz CAEZRWQRXPFXAO-XJKSGUPXSA-N 1 0 397.500 2.422 1 0 GEAFRO O=S(=O)(c1n[nH]c2cc(N3CC[NH2+]CC3)ccc21)c1ccc(Cl)cc1 ZINC000064446841 136156705 /nfs/dbraw/zinc/15/67/05/136156705.db2.gz KUWXIZVPIBGWKZ-UHFFFAOYSA-N 1 0 376.869 2.459 1 0 GEAFRO CC(C)[C@@](C)(O)[C@@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc43)n2)CC[NH2+]1 ZINC000095585317 136182369 /nfs/dbraw/zinc/18/23/69/136182369.db2.gz PDSONWYECZHBAE-MGPUTAFESA-N 1 0 384.459 2.344 1 0 GEAFRO Cc1ccccc1N1CC[NH+](CCCCN2CC(=O)N3CCCC[C@@H]3C2=O)CC1 ZINC000013861501 136201429 /nfs/dbraw/zinc/20/14/29/136201429.db2.gz ACBRSXOTZHFOPE-OAQYLSRUSA-N 1 0 398.551 2.121 1 0 GEAFRO Cc1nnc(C(=O)[C@@H]2CSCN2C(=O)C[NH2+]C23CC4CC(CC(C4)C2)C3)o1 ZINC000028823371 221684605 /nfs/dbraw/zinc/68/46/05/221684605.db2.gz LQUNZWSJQHKNBW-ZBUUCQELSA-N 1 0 390.509 2.021 1 0 GEAFRO NC(=O)c1cnc(N2CCC[C@H]([NH3+])C2)nc1Nc1cccc(C(F)(F)F)c1 ZINC000072125176 222209453 /nfs/dbraw/zinc/20/94/53/222209453.db2.gz ASMLDRAEBPYENO-NSHDSACASA-N 1 0 380.374 2.265 1 0 GEAFRO CCCCCC[NH+]1CCN([C@H]2CN(Cc3ccccc3)S(=O)(=O)C2)CC1 ZINC000072136164 222209958 /nfs/dbraw/zinc/20/99/58/222209958.db2.gz NWMRBVLANLJULX-FQEVSTJZSA-N 1 0 379.570 2.399 3 0 GEAFRO 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 ZINC000004097741 560194998 /nfs/dbraw/zinc/19/49/98/560194998.db2.gz MRVMMDQTZLIFLF-BEUPEZIGSA-N 1 0 375.509 2.381 1 0 in-vitro GEAFRO C[NH2+]CCN(C)c1nc(Nc2ccncc2)nc(NC2Cc3ccccc3C2)n1 ZINC000045300117 581099394 /nfs/dbraw/zinc/09/93/94/581099394.db2.gz SJCIJDITXRSPCB-UHFFFAOYSA-N 1 0 390.495 2.245 1 0 GEAFRO CCOC(=O)CC[NH+]1CCC(C(=O)OC)(N(C(=O)CC)c2ccccc2)CC1 ZINC000013822775 221290395 /nfs/dbraw/zinc/29/03/95/221290395.db2.gz PTDREQCJVOKZIH-UHFFFAOYSA-N 1 0 390.480 2.390 1 0 GEAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4ccccc4c3=O)C[C@@H]21 ZINC000013863028 221291563 /nfs/dbraw/zinc/29/15/63/221291563.db2.gz QYTLWWWPYDZRAG-HNAYVOBHSA-N 1 0 391.471 2.360 1 0 GEAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4cccnc4c3=O)C[C@@H]21 ZINC000013863026 221291573 /nfs/dbraw/zinc/29/15/73/221291573.db2.gz UUWKLRJOWBMKIO-WMLDXEAASA-N 1 0 392.459 2.168 1 0 GEAFRO C[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc32)CC1)c1ccc(F)cc1 ZINC000095582866 136182373 /nfs/dbraw/zinc/18/23/73/136182373.db2.gz NYQLHIXUWWCSBD-ZDUSSCGKSA-N 1 0 382.443 2.272 1 0 GEAFRO