smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]([NH2+][C@@H](C)c1cc(Br)ccc1O)c1nnc2n1CCCC2 ZINC000185585103 495632621 /nfs/dbraw/zinc/63/26/21/495632621.db2.gz SKMOEDHAKQBNBY-WDEREUQCSA-N 1 0 365.275 3.494 10 10 FGCERO COCc1nc2n(n1)CCC[C@@H]2[NH2+][C@H](C)c1ccc2ccccc2c1O ZINC000185775275 495722069 /nfs/dbraw/zinc/72/20/69/495722069.db2.gz VYGAOECMJFRURK-DYVFJYSZSA-N 1 0 352.438 3.469 10 10 FGCERO Cc1nc2n(n1)CCC[C@H]2[NH2+][C@H](C)c1ccc(Br)cc1O ZINC000186097239 495854335 /nfs/dbraw/zinc/85/43/35/495854335.db2.gz UYAYGAKUJVVSJV-NOZJJQNGSA-N 1 0 351.248 3.240 10 10 FGCERO CCO[C@@H]1C[C@H]([NH2+][C@@H](C)c2ccc(N3CCOCC3)cc2)C12CCOCC2 ZINC000186278844 495925819 /nfs/dbraw/zinc/92/58/19/495925819.db2.gz GQCHPUKDZRBICR-DZFGPLHGSA-N 1 0 374.525 3.148 10 10 FGCERO Cc1ccc([C@H](C)[NH2+][C@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c(O)c1 ZINC000186364474 495965155 /nfs/dbraw/zinc/96/51/55/495965155.db2.gz AJMQJTGEQUOTDG-GXTWGEPZSA-N 1 0 356.430 3.307 10 10 FGCERO CCO[C@@H]1C[C@@H]([NH2+]Cc2cc(Cl)cc(OC)c2O)C12CCOCC2 ZINC000186455330 496004329 /nfs/dbraw/zinc/00/43/29/496004329.db2.gz YGEYKVSNKCVJQQ-HZPDHXFCSA-N 1 0 355.862 3.118 10 10 FGCERO CCOc1cccc(C[N@@H+]2CC[C@H](CN(C)Cc3cccnc3)C2)c1O ZINC000190474898 497495943 /nfs/dbraw/zinc/49/59/43/497495943.db2.gz UIRAZZZKOQUIRE-GOSISDBHSA-N 1 0 355.482 3.140 10 10 FGCERO CCC[C@H](C(=O)N(CC)Cc1cc(Br)ccc1O)[NH+](C)C ZINC000124438444 700720087 /nfs/dbraw/zinc/72/00/87/700720087.db2.gz PEYKBHWQCCIXAE-CQSZACIVSA-N 1 0 357.292 3.234 10 10 FGCERO COc1cccc(C[NH2+][C@@H]2CCCN(C(=O)OC(C)(C)C)[C@H]2C)c1O ZINC000189526069 712796609 /nfs/dbraw/zinc/79/66/09/712796609.db2.gz VIXJTCQKSXXMIQ-DZGCQCFKSA-N 1 0 350.459 3.278 10 10 FGCERO COc1cc(Br)cc(C[N@@H+]2CC[C@]3(O)CCCC[C@H]3C2)c1O ZINC000245796904 713612073 /nfs/dbraw/zinc/61/20/73/713612073.db2.gz XELUGPNDLCRDKW-SUMWQHHRSA-N 1 0 370.287 3.290 10 10 FGCERO COc1ccc(O)c([C@@H](C)[NH2+]CC2CC(NC(=O)OC(C)(C)C)C2)c1 ZINC000715153854 722415710 /nfs/dbraw/zinc/41/57/10/722415710.db2.gz CHMKBOVHDXRVAX-IYXRBSQSSA-N 1 0 350.459 3.355 10 10 FGCERO CCc1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)c1ccc(Br)cc1O ZINC000185683252 495678736 /nfs/dbraw/zinc/67/87/36/495678736.db2.gz UUKCDZWHQLXNFX-GXFFZTMASA-N 1 0 365.275 3.494 10 10 FGCERO CCO[C@@H]1C[C@@H]([NH2+]Cc2cc(Br)ccc2O)C12CCOCC2 ZINC000185672954 495674282 /nfs/dbraw/zinc/67/42/82/495674282.db2.gz RGOZYCHCMAYJAU-HZPDHXFCSA-N 1 0 370.287 3.219 10 10 FGCERO C[C@H]([NH2+][C@@H](C)c1ccc(Br)cc1O)c1nnc2n1CCCC2 ZINC000185586175 495632581 /nfs/dbraw/zinc/63/25/81/495632581.db2.gz BHPLXJSLBNHVSS-QWRGUYRKSA-N 1 0 365.275 3.494 10 10 FGCERO COC(=O)/C=C/c1ccc(N2CCC([N@@H+]3CCC[C@@H]3C)CC2)c([N+](=O)[O-])c1 ZINC000154945861 495781231 /nfs/dbraw/zinc/78/12/31/495781231.db2.gz UWTIZYZBMFCALU-VFADXPBXSA-N 1 0 373.453 3.234 10 10 FGCERO Cc1cc(Br)cc([C@@H](C)[NH2+][C@H]2CCCn3ncnc32)c1O ZINC000187286120 496377049 /nfs/dbraw/zinc/37/70/49/496377049.db2.gz PFXRNLNZDNSBPT-MFKMUULPSA-N 1 0 351.248 3.240 10 10 FGCERO CCOC(=O)C1(c2ccccc2)CC[NH+](CCc2ccc(N)cc2)CC1 ZINC000000608179 493765618 /nfs/dbraw/zinc/76/56/18/493765618.db2.gz LKYQLAWMNBFNJT-UHFFFAOYSA-N 1 0 352.478 3.408 10 10 world FGCERO OC[C@@H]1C[N@H+](Cc2cc(Br)ccc2O)C[C@H]1c1ccsc1 ZINC000190286074 497424654 /nfs/dbraw/zinc/42/46/54/497424654.db2.gz YSFVWXUBYBSPMH-ZFWWWQNUSA-N 1 0 368.296 3.424 10 10 FGCERO COC(=O)/C=C/c1ccc(N2CCC([N@@H+]3CCC[C@H]3C)CC2)c([N+](=O)[O-])c1 ZINC000154945749 495781488 /nfs/dbraw/zinc/78/14/88/495781488.db2.gz UWTIZYZBMFCALU-PMGBHYCQSA-N 1 0 373.453 3.234 10 10 FGCERO Cc1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)c1cc(Br)cc(F)c1[O-] ZINC000186096773 495854511 /nfs/dbraw/zinc/85/45/11/495854511.db2.gz NVLUNVBVLMDTLL-ISVAXAHUSA-N 1 0 369.238 3.379 10 10 FGCERO COc1cc(O)c(C[N@@H+]2CCC[C@H]2C[C@H](O)c2ccccc2)cc1OC ZINC000180667079 496095018 /nfs/dbraw/zinc/09/50/18/496095018.db2.gz MPADAVJPXGOWGL-ROUUACIJSA-N 1 0 357.450 3.498 10 10 FGCERO COc1ccc(O)c(C[N@@H+]2CC[C@H](CN(C)Cc3scnc3C)C2)c1 ZINC000190462403 497488293 /nfs/dbraw/zinc/48/82/93/497488293.db2.gz BWNAQVOHNVMJNI-OAHLLOKOSA-N 1 0 361.511 3.120 10 10 FGCERO CCOc1ccc(O)c(C[N@@H+]2CC[C@H](CN(C)Cc3cccnc3)C2)c1 ZINC000190477849 497497186 /nfs/dbraw/zinc/49/71/86/497497186.db2.gz SMBKPTSNAGTUSQ-GOSISDBHSA-N 1 0 355.482 3.140 10 10 FGCERO c1ccc([C@H]2OCC[C@@H]2C[NH2+]Cc2ccc(N3CCOCC3)cc2)cc1 ZINC000328634523 498883515 /nfs/dbraw/zinc/88/35/15/498883515.db2.gz UBRMCRLIDYCOSZ-IFMALSPDSA-N 1 0 352.478 3.391 10 10 FGCERO CC[N@@H+]1CCC[C@@H]1CN(C)Cc1cc(Br)cc(OC)c1O ZINC000123376800 700703840 /nfs/dbraw/zinc/70/38/40/700703840.db2.gz KUEQPOCOYVUUTB-CQSZACIVSA-N 1 0 357.292 3.079 10 10 FGCERO Cc1cc(Br)cc(C[N@H+]2CC[C@H](c3cnn(C)c3)C2)c1O ZINC000180330787 495955079 /nfs/dbraw/zinc/95/50/79/495955079.db2.gz OIHZTTXDPCNLGF-LBPRGKRZSA-N 1 0 350.260 3.186 10 10 FGCERO COc1cc(O)c(C[N@@H+]2CCC[C@H]2C[C@@H](O)c2ccccc2)cc1OC ZINC000245852007 497551209 /nfs/dbraw/zinc/55/12/09/497551209.db2.gz MPADAVJPXGOWGL-ZWKOTPCHSA-N 1 0 357.450 3.498 10 10 FGCERO C[N@@H+]1CCC[C@@H](Cn2cnc3ccc(Oc4ccc(N)cc4)cc3c2=O)C1 ZINC000584656246 507436803 /nfs/dbraw/zinc/43/68/03/507436803.db2.gz FQPPDLDSNPAPNY-OAHLLOKOSA-N 1 0 364.449 3.113 10 10 FGCERO COc1cc(O)c(C[N@@H+]2CCC[C@@H]2C[C@H](O)c2ccccc2)cc1OC ZINC000180667058 496095531 /nfs/dbraw/zinc/09/55/31/496095531.db2.gz MPADAVJPXGOWGL-MSOLQXFVSA-N 1 0 357.450 3.498 10 10 FGCERO Cc1cc(Br)cc([C@@H](C)[NH2+][C@@H]2CCCn3ncnc32)c1O ZINC000187286088 496376779 /nfs/dbraw/zinc/37/67/79/496376779.db2.gz PFXRNLNZDNSBPT-ZWNOBZJWSA-N 1 0 351.248 3.240 10 10 FGCERO COc1cc(Br)cc(C[N@@H+]2CCC[C@@H]2Cn2ccnc2)c1O ZINC000188406323 496778904 /nfs/dbraw/zinc/77/89/04/496778904.db2.gz XERMQDNRIHWNEF-CQSZACIVSA-N 1 0 366.259 3.024 10 10 FGCERO CC(C)C[C@@H](CN(C)C)[NH2+][C@@H](C)c1ccc(N2CCOCC2)c(F)c1 ZINC000120366300 700653252 /nfs/dbraw/zinc/65/32/52/700653252.db2.gz MLZDYVBGYWMKAU-WMZOPIPTSA-N 1 0 351.510 3.289 10 10 FGCERO COc1cc(Br)cc(C[N@@H+]2CC[C@@]3(O)CCCC[C@H]3C2)c1O ZINC000245796895 713612055 /nfs/dbraw/zinc/61/20/55/713612055.db2.gz XELUGPNDLCRDKW-GUYCJALGSA-N 1 0 370.287 3.290 10 10 FGCERO COc1cc(N(C)C)cc(C[N@H+](C)CCc2ccc([N+](=O)[O-])cc2)c1O ZINC000035017758 208117920 /nfs/dbraw/zinc/11/79/20/208117920.db2.gz GOKYHQGRIIXMNE-UHFFFAOYSA-N 1 0 359.426 3.050 10 10 FGCERO COc1cc([N+](=O)[O-])c(N2CCC[C@H]([NH+]3CCCCCC3)C2)cc1OC ZINC000091482492 494608874 /nfs/dbraw/zinc/60/88/74/494608874.db2.gz MOPYMRFQUWISHI-HNNXBMFYSA-N 1 0 363.458 3.457 10 10 FGCERO Cc1cc(C)n(C[C@H]2C[N@H+](Cc3c(O)ccc4ccccc43)CCO2)n1 ZINC000152869230 496280547 /nfs/dbraw/zinc/28/05/47/496280547.db2.gz FEAPKXLGLNNCAL-GOSISDBHSA-N 1 0 351.450 3.260 10 10 FGCERO COc1cc(Br)cc(C[N@@H+]2CCC[C@H]2Cn2ccnc2)c1O ZINC000188406346 496779291 /nfs/dbraw/zinc/77/92/91/496779291.db2.gz XERMQDNRIHWNEF-AWEZNQCLSA-N 1 0 366.259 3.024 10 10 FGCERO Nc1ccc(OCCCCCOc2ccc(NC3=[NH+]CCN3)cc2)cc1 ZINC000036423594 208163169 /nfs/dbraw/zinc/16/31/69/208163169.db2.gz NGGWUGBMYMOQSJ-UHFFFAOYSA-N 1 0 354.454 3.268 10 10 FGCERO Cc1ccc([C@H](C)[NH2+][C@@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c(O)c1 ZINC000186364439 495965365 /nfs/dbraw/zinc/96/53/65/495965365.db2.gz AJMQJTGEQUOTDG-JSGCOSHPSA-N 1 0 356.430 3.307 10 10 FGCERO CN(C)c1ccc(C[N@H+](C)C[C@@H](c2cccs2)N2CCOCC2)cc1 ZINC000121702837 700678343 /nfs/dbraw/zinc/67/83/43/700678343.db2.gz QPPYHJYCJKGTDB-IBGZPJMESA-N 1 0 359.539 3.319 10 10 FGCERO C[N@@H+](Cc1ccccc1O)C[C@@H](O)COc1cccc(Br)c1 ZINC000171937606 705401987 /nfs/dbraw/zinc/40/19/87/705401987.db2.gz NJQTVUHAGOEBPN-OAHLLOKOSA-N 1 0 366.255 3.026 10 10 FGCERO COc1cc(Cl)cc(C[NH2+]C[C@H](C)N(C)C(=O)OC(C)(C)C)c1O ZINC000306015356 713794444 /nfs/dbraw/zinc/79/44/44/713794444.db2.gz KZEHKFDJXVRZLG-NSHDSACASA-N 1 0 358.866 3.399 10 10 FGCERO COCc1nc2n(n1)CCC[C@H]2[NH2+][C@H](C)c1cc2c(cc1O)CCCC2 ZINC000185775531 495721735 /nfs/dbraw/zinc/72/17/35/495721735.db2.gz WNLZJNSBBXJSAY-CXAGYDPISA-N 1 0 356.470 3.195 10 10 FGCERO CCO[C@@H]1C[C@@H]([NH2+][C@@H](C)c2ccc(N3CCOCC3)cc2)C12CCOCC2 ZINC000186278884 495926219 /nfs/dbraw/zinc/92/62/19/495926219.db2.gz GQCHPUKDZRBICR-IOMROCGXSA-N 1 0 374.525 3.148 10 10 FGCERO CCOc1ccc(O)c(C[N@@H+]2CCC[C@@H]2CNC(=O)OC(C)(C)C)c1 ZINC000093757768 700453902 /nfs/dbraw/zinc/45/39/02/700453902.db2.gz OLXLUSGTRIEZEA-OAHLLOKOSA-N 1 0 350.459 3.280 10 10 FGCERO CC(C)C[C@H](CN(C)C)[NH2+][C@H](C)c1ccc(N2CCOCC2)c(F)c1 ZINC000120366616 700653244 /nfs/dbraw/zinc/65/32/44/700653244.db2.gz MLZDYVBGYWMKAU-SJLPKXTDSA-N 1 0 351.510 3.289 10 10 FGCERO C[NH2+][C@H](C)CNC(=O)c1cc(C)n(-c2ccccc2Br)c1C ZINC000261645086 713712122 /nfs/dbraw/zinc/71/21/22/713712122.db2.gz DPOPVEDXUQFOBR-LLVKDONJSA-N 1 0 364.287 3.194 10 10 FGCERO Cc1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)c1ccc(Br)cc1O ZINC000186097207 495853983 /nfs/dbraw/zinc/85/39/83/495853983.db2.gz UYAYGAKUJVVSJV-TVQRCGJNSA-N 1 0 351.248 3.240 10 10 FGCERO Cc1cc(Cl)cc(C[N@@H+](C)C2CCN(CCn3cccn3)CC2)c1O ZINC000180095714 495856636 /nfs/dbraw/zinc/85/66/36/495856636.db2.gz BHUANCBRXYWXJT-UHFFFAOYSA-N 1 0 362.905 3.147 10 10 FGCERO CCOC(=O)c1cnn2c1[nH]c(C[NH2+][C@@H](C)c1cccc(Cl)c1)cc2=O ZINC000181414083 496385868 /nfs/dbraw/zinc/38/58/68/496385868.db2.gz WMCJWYUBBCYJPL-NSHDSACASA-N 1 0 374.828 3.116 10 10 FGCERO COc1cc(Cl)cc(C[N@@H+]2CCC[C@H](Cn3nc(C)nc3C)C2)c1O ZINC000184690741 496495004 /nfs/dbraw/zinc/49/50/04/496495004.db2.gz QINOQUWPAFSHPG-AWEZNQCLSA-N 1 0 364.877 3.175 10 10 FGCERO COc1cc(Cl)cc(C[N@H+]2C[C@@H](c3ccsc3)[C@H](CO)C2)c1O ZINC000190289360 497426297 /nfs/dbraw/zinc/42/62/97/497426297.db2.gz VIGOSEZPCLIIJD-ZFWWWQNUSA-N 1 0 353.871 3.324 10 10 FGCERO CCc1nc2n(n1)CCC[C@H]2[NH2+][C@H](C)c1cc(Br)ccc1O ZINC000185682271 495678661 /nfs/dbraw/zinc/67/86/61/495678661.db2.gz BZKJYGULLZKSEE-ZWNOBZJWSA-N 1 0 365.275 3.494 10 10 FGCERO Cc1ccc(O)c([C@H](C)[NH2+][C@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c1 ZINC000186363864 495965398 /nfs/dbraw/zinc/96/53/98/495965398.db2.gz USUOSCTUBOVEDO-GXTWGEPZSA-N 1 0 356.430 3.307 10 10 FGCERO CCO[C@@H]1C[C@H]([NH2+]Cc2cc(Cl)cc(OC)c2O)C12CCOCC2 ZINC000186455298 496004672 /nfs/dbraw/zinc/00/46/72/496004672.db2.gz YGEYKVSNKCVJQQ-JKSUJKDBSA-N 1 0 355.862 3.118 10 10 FGCERO C[C@@H]([NH2+][C@@H](C)c1nnc2n1CCCC2)c1ccc(Br)cc1O ZINC000185586191 495632924 /nfs/dbraw/zinc/63/29/24/495632924.db2.gz BHPLXJSLBNHVSS-MNOVXSKESA-N 1 0 365.275 3.494 10 10 FGCERO C[C@@H]([NH2+][C@H](C)c1ccc(Br)cc1O)c1nnc2n1CCCC2 ZINC000185586232 495634390 /nfs/dbraw/zinc/63/43/90/495634390.db2.gz BHPLXJSLBNHVSS-GHMZBOCLSA-N 1 0 365.275 3.494 10 10 FGCERO COc1ccc(O)c([C@H](C)[NH2+][C@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c1 ZINC000186363992 495965747 /nfs/dbraw/zinc/96/57/47/495965747.db2.gz BCRHWSZAKBWUHS-SMDDNHRTSA-N 1 0 372.429 3.007 10 10 FGCERO CCOc1ccc(O)c(C[N@@H+]2CC[C@@H](CN(C)Cc3cccnc3)C2)c1 ZINC000190477874 497497541 /nfs/dbraw/zinc/49/75/41/497497541.db2.gz SMBKPTSNAGTUSQ-SFHVURJKSA-N 1 0 355.482 3.140 10 10 FGCERO CC(C)C[N@@H+]1CCC[C@@H]1CNC(=O)NCCCSc1nccs1 ZINC000130862640 700806998 /nfs/dbraw/zinc/80/69/98/700806998.db2.gz XZYCZSOEMWXRFP-CQSZACIVSA-N 1 0 356.561 3.045 10 10 FGCERO C[N@@H+](Cc1cc(F)ccc1O)C[C@H](c1cccs1)N1CCOCC1 ZINC000180113249 705728729 /nfs/dbraw/zinc/72/87/29/705728729.db2.gz OCZRDZFOJKWLQG-MRXNPFEDSA-N 1 0 350.459 3.098 10 10 FGCERO C[NH2+][C@H](C)CNC(=O)c1cc(C)n(-c2ccc(Br)cc2)c1C ZINC000261673204 713712637 /nfs/dbraw/zinc/71/26/37/713712637.db2.gz GZIYOHYEMZAGTO-LLVKDONJSA-N 1 0 364.287 3.194 10 10 FGCERO CC[C@H]([NH2+][C@@H]1CCCn2ncnc21)c1cc(Br)ccc1O ZINC000156276682 496205102 /nfs/dbraw/zinc/20/51/02/496205102.db2.gz JXVJIDYDQCVLNG-QWHCGFSZSA-N 1 0 351.248 3.322 10 10 FGCERO C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H](C)[C@H]1N(C)C(=O)Cc1ccc(N)cc1 ZINC000262634459 497588740 /nfs/dbraw/zinc/58/87/40/497588740.db2.gz GOBCXZXLNAOBEZ-CYGODWOOSA-N 1 0 365.521 3.426 10 10 FGCERO C[C@H]([NH2+][C@@H](C)c1cc(Br)ccc1O)c1nnc2n1CCCC2 ZINC000185585061 495632749 /nfs/dbraw/zinc/63/27/49/495632749.db2.gz SKMOEDHAKQBNBY-QWRGUYRKSA-N 1 0 365.275 3.494 10 10 FGCERO COc1cccc(C[NH2+][C@H]2CCCN(C(=O)OC(C)(C)C)[C@@H]2C)c1O ZINC000189526091 712796683 /nfs/dbraw/zinc/79/66/83/712796683.db2.gz VIXJTCQKSXXMIQ-HIFRSBDPSA-N 1 0 350.459 3.278 10 10 FGCERO CCCCOC[C@H](O)C[N@H+](CC)Cc1cc(Br)ccc1O ZINC000195180339 713547981 /nfs/dbraw/zinc/54/79/81/713547981.db2.gz XTGBUUKYFOYOJG-OAHLLOKOSA-N 1 0 360.292 3.154 10 10 FGCERO CCOCc1cc(C[NH2+][C@@H]2C[C@H](OCC)C23CCOCC3)ccc1OC ZINC000185652212 495662853 /nfs/dbraw/zinc/66/28/53/495662853.db2.gz GSFKSMYZIHEJNN-UXHICEINSA-N 1 0 363.498 3.296 10 10 FGCERO Cc1nc2n(n1)CCC[C@@H]2[NH2+][C@H](C)c1cc(Br)cc(F)c1[O-] ZINC000186096785 495854084 /nfs/dbraw/zinc/85/40/84/495854084.db2.gz NVLUNVBVLMDTLL-OQPBUACISA-N 1 0 369.238 3.379 10 10 FGCERO COc1ccc(O)c([C@H](C)[NH2+][C@@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c1 ZINC000186363974 495965621 /nfs/dbraw/zinc/96/56/21/495965621.db2.gz BCRHWSZAKBWUHS-FZMZJTMJSA-N 1 0 372.429 3.007 10 10 FGCERO CCOc1cccc(C[N@@H+]2CCCN(Cc3csc(C)n3)CC2)c1O ZINC000157241394 496436435 /nfs/dbraw/zinc/43/64/35/496436435.db2.gz WFOIZIUSSMTCFO-UHFFFAOYSA-N 1 0 361.511 3.264 10 10 FGCERO COc1cc(Cl)cc(C[N@@H+]2CCC[C@@H](Cc3noc(C)n3)C2)c1O ZINC000184686998 496493778 /nfs/dbraw/zinc/49/37/78/496493778.db2.gz AOSKXECFJUEOCW-LBPRGKRZSA-N 1 0 351.834 3.200 10 10 FGCERO CCc1nc2n(n1)CCC[C@@H]2[NH2+][C@@H](C)c1cc(Br)ccc1O ZINC000185682217 495676713 /nfs/dbraw/zinc/67/67/13/495676713.db2.gz BZKJYGULLZKSEE-GWCFXTLKSA-N 1 0 365.275 3.494 10 10 FGCERO Oc1cc(OCc2ccccc2)ccc1C[N@@H+]1CCC[C@@H](n2cncn2)C1 ZINC000183049692 495813667 /nfs/dbraw/zinc/81/36/67/495813667.db2.gz CKJNNPBPXGZIRQ-LJQANCHMSA-N 1 0 364.449 3.400 10 10 FGCERO CCn1cnnc1[C@H]1CCC[N@H+](Cc2cc(Cl)cc(C(C)=O)c2O)C1 ZINC000177094824 495923185 /nfs/dbraw/zinc/92/31/85/495923185.db2.gz XVMCLYQXKNYOLB-ZDUSSCGKSA-N 1 0 362.861 3.239 10 10 FGCERO COc1ccc(O)c([C@@H](C)[NH2+][C@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c1 ZINC000186364033 495965427 /nfs/dbraw/zinc/96/54/27/495965427.db2.gz BCRHWSZAKBWUHS-BXUZGUMPSA-N 1 0 372.429 3.007 10 10 FGCERO [NH3+]CCCC[C@H]([NH3+])c1cc(Br)cc(Br)c1[O-] ZINC000575438579 505976259 /nfs/dbraw/zinc/97/62/59/505976259.db2.gz LZPZHEQXFIGMBL-JTQLQIEISA-N 1 0 352.070 3.046 10 10 FGCERO CCOc1cccc(C[N@@H+]2CCC[C@@H]2CNC(=O)OC(C)(C)C)c1O ZINC000093757524 700453969 /nfs/dbraw/zinc/45/39/69/700453969.db2.gz ZAJYVHLILVBXJO-OAHLLOKOSA-N 1 0 350.459 3.280 10 10 FGCERO CCCn1cc(CN2CCC[N@H+](Cc3cc(Cl)ccc3O)CC2)cn1 ZINC000121669573 700677523 /nfs/dbraw/zinc/67/75/23/700677523.db2.gz XVXUKXKZCSVHJO-UHFFFAOYSA-N 1 0 362.905 3.360 10 10 FGCERO Cc1ccc(O)c([C@@H](C)[NH2+][C@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c1 ZINC000186363844 495965911 /nfs/dbraw/zinc/96/59/11/495965911.db2.gz USUOSCTUBOVEDO-TZMCWYRMSA-N 1 0 356.430 3.307 10 10 FGCERO Cc1noc([C@H](C)N2CC[NH+](Cc3c(O)ccc4ccccc43)CC2)n1 ZINC000152640050 496211157 /nfs/dbraw/zinc/21/11/57/496211157.db2.gz YGSARPXQTARTTN-AWEZNQCLSA-N 1 0 352.438 3.116 10 10 FGCERO COc1ccc(O)c([C@H](C)[NH2+]CC2CC(NC(=O)OC(C)(C)C)C2)c1 ZINC000715153852 722415783 /nfs/dbraw/zinc/41/57/83/722415783.db2.gz CHMKBOVHDXRVAX-HSBZDZAISA-N 1 0 350.459 3.355 10 10 FGCERO Cc1cccc(NC[C@H]2CC[N@H+](Cc3ccc(N4CCOCC4)cc3)C2)n1 ZINC000092813178 494759111 /nfs/dbraw/zinc/75/91/11/494759111.db2.gz RQBLHAYHQCKBGL-HXUWFJFHSA-N 1 0 366.509 3.161 10 10 FGCERO Cc1nn(C)c(C)c1[C@H]1CCC[N@@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000122764679 495027719 /nfs/dbraw/zinc/02/77/19/495027719.db2.gz VFECXINTDKDPQK-HXUWFJFHSA-N 1 0 354.498 3.211 10 10 FGCERO COc1ccc(O)c(C[NH2+][C@H]2CCCN(C(=O)OC(C)(C)C)[C@@H]2C)c1 ZINC000190105471 712806845 /nfs/dbraw/zinc/80/68/45/712806845.db2.gz BBUJCUAPIKHVIQ-CJNGLKHVSA-N 1 0 350.459 3.278 10 10 FGCERO Cn1nccc1C1CC[NH+](Cc2cc(Br)ccc2O)CC1 ZINC000092810223 494755955 /nfs/dbraw/zinc/75/59/55/494755955.db2.gz HAQVIYCSQNDCBT-UHFFFAOYSA-N 1 0 350.260 3.268 10 10 FGCERO COCc1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)c1ccc2ccccc2c1O ZINC000185775213 495721684 /nfs/dbraw/zinc/72/16/84/495721684.db2.gz VYGAOECMJFRURK-SUMWQHHRSA-N 1 0 352.438 3.469 10 10 FGCERO CCO[C@H]1C[C@@H]([NH2+]Cc2cc(Cl)cc(OC)c2O)C12CCOCC2 ZINC000186455347 496004687 /nfs/dbraw/zinc/00/46/87/496004687.db2.gz YGEYKVSNKCVJQQ-CVEARBPZSA-N 1 0 355.862 3.118 10 10 FGCERO Cc1cc(C)n(C[C@@H]2C[N@H+](Cc3c(O)ccc4ccccc43)CCO2)n1 ZINC000152869112 496281033 /nfs/dbraw/zinc/28/10/33/496281033.db2.gz FEAPKXLGLNNCAL-SFHVURJKSA-N 1 0 351.450 3.260 10 10 FGCERO N#[N+]C(C(=O)OCC(Cl)(Cl)Cl)c1ccc(Br)cc1 ZINC000584622288 507432498 /nfs/dbraw/zinc/43/24/98/507432498.db2.gz BRWVARBBJBNTRT-UHFFFAOYSA-N 1 0 372.433 3.381 10 10 FGCERO COc1cc(Cl)cc(C[NH2+]C[C@@H](C)N(C)C(=O)OC(C)(C)C)c1O ZINC000306015355 713794527 /nfs/dbraw/zinc/79/45/27/713794527.db2.gz KZEHKFDJXVRZLG-LLVKDONJSA-N 1 0 358.866 3.399 10 10 FGCERO COc1ccc(N2CC[NH+](CCC(=O)N[C@@H](C)c3ccccc3)CC2)cc1 ZINC000015513380 494358049 /nfs/dbraw/zinc/35/80/49/494358049.db2.gz WZRIEVHAADCKJP-SFHVURJKSA-N 1 0 367.493 3.085 10 10 FGCERO CCc1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)c1cc(Br)ccc1O ZINC000185682233 495677050 /nfs/dbraw/zinc/67/70/50/495677050.db2.gz BZKJYGULLZKSEE-GXFFZTMASA-N 1 0 365.275 3.494 10 10 FGCERO CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C=[N+]=N ZINC000575409245 505973622 /nfs/dbraw/zinc/97/36/22/505973622.db2.gz QOTWWTOOTPQYAW-FQEVSTJZSA-O 1 0 364.425 3.429 10 10 FGCERO CC(C)C[C@H](CN(C)C)[NH2+][C@@H](C)c1ccc(N2CCOCC2)c(F)c1 ZINC000120366395 700653374 /nfs/dbraw/zinc/65/33/74/700653374.db2.gz MLZDYVBGYWMKAU-FUHWJXTLSA-N 1 0 351.510 3.289 10 10 FGCERO C[NH+](C)C[C@@H](NC(=O)NCCCSc1nccs1)c1ccccc1 ZINC000151833825 704939919 /nfs/dbraw/zinc/93/99/19/704939919.db2.gz YQTMPVSRRKRUKV-OAHLLOKOSA-N 1 0 364.540 3.227 10 10 FGCERO CCc1nccn1[C@@H]1CCC[N@H+](Cc2ccc(N3CCOCC3)cc2)C1 ZINC000122881478 495045969 /nfs/dbraw/zinc/04/59/69/495045969.db2.gz MVPXGQWUQMPMIV-HXUWFJFHSA-N 1 0 354.498 3.119 10 10 FGCERO CCn1cnnc1C1CC[NH+](Cc2cc(Cl)cc(C(C)=O)c2O)CC1 ZINC000177143973 495947261 /nfs/dbraw/zinc/94/72/61/495947261.db2.gz WOWZVOJFTPFMOV-UHFFFAOYSA-N 1 0 362.861 3.239 10 10 FGCERO N=[N+]=CC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000575337866 505964421 /nfs/dbraw/zinc/96/44/21/505964421.db2.gz MTESMPXCXLTXIY-IBGZPJMESA-N 1 0 362.409 3.279 10 10 FGCERO Oc1ccc(Br)cc1C[N@@H+]1CC[C@@H](CNc2ccccn2)C1 ZINC000092812377 700441496 /nfs/dbraw/zinc/44/14/96/700441496.db2.gz MQOBAVDOJLBYRQ-ZDUSSCGKSA-N 1 0 362.271 3.484 10 10 FGCERO CCOc1cccc(C[N@@H+]2CCC[C@H](NC(=O)OC(C)(C)C)C2)c1O ZINC000154892502 705053909 /nfs/dbraw/zinc/05/39/09/705053909.db2.gz VLNXIVPKYZTWER-HNNXBMFYSA-N 1 0 350.459 3.280 10 10 FGCERO C[C@@H]([NH2+][C@@H](C)c1ccc(Br)cc1O)c1nnc2n1CCCC2 ZINC000185586212 495633802 /nfs/dbraw/zinc/63/38/02/495633802.db2.gz BHPLXJSLBNHVSS-WDEREUQCSA-N 1 0 365.275 3.494 10 10 FGCERO CCOCc1cc(C[NH2+][C@@H]2C[C@@H](OCC)C23CCOCC3)ccc1OC ZINC000185652260 495662654 /nfs/dbraw/zinc/66/26/54/495662654.db2.gz GSFKSMYZIHEJNN-WOJBJXKFSA-N 1 0 363.498 3.296 10 10 FGCERO Cc1cc(Br)cc(C[N@H+]2CC[C@@H](c3cnn(C)c3)C2)c1O ZINC000180330805 495955117 /nfs/dbraw/zinc/95/51/17/495955117.db2.gz OIHZTTXDPCNLGF-GFCCVEGCSA-N 1 0 350.260 3.186 10 10 FGCERO CCc1nc2n(n1)CCC[C@H]2[NH2+][C@H](C)c1ccc(Br)cc1O ZINC000185683289 495678209 /nfs/dbraw/zinc/67/82/09/495678209.db2.gz UUKCDZWHQLXNFX-ZWNOBZJWSA-N 1 0 365.275 3.494 10 10 FGCERO COc1cc(Cl)cc(C[NH2+]CC2CC(NC(=O)OC(C)(C)C)C2)c1O ZINC000715077521 722415613 /nfs/dbraw/zinc/41/56/13/722415613.db2.gz SPLWEDJJBKCVFD-UHFFFAOYSA-N 1 0 370.877 3.447 10 10 FGCERO COCc1nc2n(n1)CCC[C@@H]2[NH2+][C@H](C)c1cc2c(cc1O)CCCC2 ZINC000185775571 495721875 /nfs/dbraw/zinc/72/18/75/495721875.db2.gz WNLZJNSBBXJSAY-DYVFJYSZSA-N 1 0 356.470 3.195 10 10 FGCERO Cc1cc(Br)cc([C@H](C)[NH2+][C@H]2CCCn3ncnc32)c1O ZINC000187286141 496376723 /nfs/dbraw/zinc/37/67/23/496376723.db2.gz PFXRNLNZDNSBPT-GWCFXTLKSA-N 1 0 351.248 3.240 10 10 FGCERO COc1ccc(O)c(C[NH2+][C@H]2CCCN(C(=O)OC(C)(C)C)[C@H]2C)c1 ZINC000190105495 712806840 /nfs/dbraw/zinc/80/68/40/712806840.db2.gz BBUJCUAPIKHVIQ-BBRMVZONSA-N 1 0 350.459 3.278 10 10 FGCERO COc1cc(C[C@H]([NH2+]C(C)C)c2ccc(O)c(O)c2)cc(OC)c1OC ZINC000169330772 222563049 /nfs/dbraw/zinc/56/30/49/222563049.db2.gz SEFPKTNWYNTCKH-HNNXBMFYSA-N 1 0 361.438 3.405 10 10 FGCERO Cc1nc(C[C@H]2CCC[N@H+](Cc3cc(Br)ccc3O)C2)no1 ZINC000092813663 494760649 /nfs/dbraw/zinc/76/06/49/494760649.db2.gz MZCUCKKPNJPDQK-GFCCVEGCSA-N 1 0 366.259 3.301 10 10 FGCERO CCn1cnnc1[C@@H]1CCC[N@H+](Cc2cc(Cl)cc(C(C)=O)c2O)C1 ZINC000177094808 495923529 /nfs/dbraw/zinc/92/35/29/495923529.db2.gz XVMCLYQXKNYOLB-CYBMUJFWSA-N 1 0 362.861 3.239 10 10 FGCERO COc1cc(Br)cc(C[NH+]2CCC(c3cc[nH]n3)CC2)c1O ZINC000092810705 494756154 /nfs/dbraw/zinc/75/61/54/494756154.db2.gz IQDAGOCSPUGLPE-UHFFFAOYSA-N 1 0 366.259 3.266 10 10 FGCERO Cc1nn(C)c(C)c1[C@@H]1CCC[N@@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000122764407 495027656 /nfs/dbraw/zinc/02/76/56/495027656.db2.gz VFECXINTDKDPQK-FQEVSTJZSA-N 1 0 354.498 3.211 10 10 FGCERO Cc1ccc([C@@H](C)[NH2+][C@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c(O)c1 ZINC000186364454 495965661 /nfs/dbraw/zinc/96/56/61/495965661.db2.gz AJMQJTGEQUOTDG-TZMCWYRMSA-N 1 0 356.430 3.307 10 10 FGCERO COc1cc(O)c(C[N@@H+]2CCC[C@@H]2C[C@@H](O)c2ccccc2)cc1OC ZINC000245852002 497551174 /nfs/dbraw/zinc/55/11/74/497551174.db2.gz MPADAVJPXGOWGL-QZTJIDSGSA-N 1 0 357.450 3.498 10 10 FGCERO CCc1nc2n(n1)CCC[C@@H]2[NH2+][C@@H](C)c1ccc(Br)cc1O ZINC000185683235 495677873 /nfs/dbraw/zinc/67/78/73/495677873.db2.gz UUKCDZWHQLXNFX-GWCFXTLKSA-N 1 0 365.275 3.494 10 10 FGCERO CC[C@H]([NH2+][C@H]1CCCn2ncnc21)c1cc(Br)ccc1O ZINC000156276911 496204223 /nfs/dbraw/zinc/20/42/23/496204223.db2.gz JXVJIDYDQCVLNG-STQMWFEESA-N 1 0 351.248 3.322 10 10 FGCERO CC[C@@H]([NH2+][C@H]1CCCn2ncnc21)c1cc(Br)ccc1O ZINC000156277023 496204244 /nfs/dbraw/zinc/20/42/44/496204244.db2.gz JXVJIDYDQCVLNG-OLZOCXBDSA-N 1 0 351.248 3.322 10 10 FGCERO COc1cc(Br)cc(C[N@@H+]2CC[C@@]3(O)CCCC[C@@H]3C2)c1O ZINC000093585200 700452478 /nfs/dbraw/zinc/45/24/78/700452478.db2.gz XELUGPNDLCRDKW-DYVFJYSZSA-N 1 0 370.287 3.290 10 10 FGCERO CCC[C@@H](C(=O)N(CC)Cc1cc(Br)ccc1O)[NH+](C)C ZINC000124438243 700719918 /nfs/dbraw/zinc/71/99/18/700719918.db2.gz PEYKBHWQCCIXAE-AWEZNQCLSA-N 1 0 357.292 3.234 10 10 FGCERO COc1cc(C[N@@H+]2CCC[C@H](NC(=O)OC(C)(C)C)C2)c(O)cc1C ZINC000159917865 705238175 /nfs/dbraw/zinc/23/81/75/705238175.db2.gz COLJFNFIDORQQO-HNNXBMFYSA-N 1 0 350.459 3.198 10 10 FGCERO CCn1cc(C2CC[NH+](Cc3ccc(N4CCOCC4)cc3)CC2)cn1 ZINC000092809225 494755637 /nfs/dbraw/zinc/75/56/37/494755637.db2.gz BZVVTHXJRPLHIX-UHFFFAOYSA-N 1 0 354.498 3.119 10 10 FGCERO Cc1c(CC[NH3+])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 ZINC000138774579 495467822 /nfs/dbraw/zinc/46/78/22/495467822.db2.gz DDAHSFKIJSMRIX-UHFFFAOYSA-N 1 0 372.465 3.497 10 10 FGCERO Cc1nc(CN2CCC[N@H+](Cc3ccc(N4CCCCC4)cc3)CC2)no1 ZINC000127918964 495017831 /nfs/dbraw/zinc/01/78/31/495017831.db2.gz CGNOGDVFWGBWQG-UHFFFAOYSA-N 1 0 369.513 3.076 10 10 FGCERO CCc1nc2n(n1)CCC[C@@H]2[NH2+][C@H](C)c1ccc(Br)cc1O ZINC000185683272 495677968 /nfs/dbraw/zinc/67/79/68/495677968.db2.gz UUKCDZWHQLXNFX-MFKMUULPSA-N 1 0 365.275 3.494 10 10 FGCERO CCCCOC[C@@H](O)C[N@H+](CC)Cc1cc(Br)ccc1O ZINC000195180350 713547927 /nfs/dbraw/zinc/54/79/27/713547927.db2.gz XTGBUUKYFOYOJG-HNNXBMFYSA-N 1 0 360.292 3.154 10 10 FGCERO Cc1nc2n(n1)CCC[C@H]2[NH2+][C@H](C)c1cc(Br)cc(F)c1[O-] ZINC000186096806 495854792 /nfs/dbraw/zinc/85/47/92/495854792.db2.gz NVLUNVBVLMDTLL-AMIZOPFISA-N 1 0 369.238 3.379 10 10 FGCERO CC[C@@H]([NH2+][C@H](CC(C)C)c1nc(-c2nc[nH]n2)no1)c1ccccc1O ZINC000157488953 496487801 /nfs/dbraw/zinc/48/78/01/496487801.db2.gz LOXIPMNCANRDFS-ZIAGYGMSSA-N 1 0 356.430 3.388 10 10 FGCERO C[C@@H](O)C[NH+]1CCC(C[N@H+](C)Cc2cc(Cl)cc(Cl)c2[O-])CC1 ZINC000121121759 700666460 /nfs/dbraw/zinc/66/64/60/700666460.db2.gz ZJKZXRYIFMCECF-GFCCVEGCSA-N 1 0 361.313 3.224 10 10 FGCERO COc1cccc(C[NH2+]C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1O ZINC000237209717 713589195 /nfs/dbraw/zinc/58/91/95/713589195.db2.gz ZDCSOEVUWSRRHB-AWEZNQCLSA-N 1 0 350.459 3.138 10 10 FGCERO CCc1nccn1[C@H]1CCC[N@H+](Cc2ccc(N3CCOCC3)cc2)C1 ZINC000122881693 495046325 /nfs/dbraw/zinc/04/63/25/495046325.db2.gz MVPXGQWUQMPMIV-FQEVSTJZSA-N 1 0 354.498 3.119 10 10 FGCERO Oc1ccc(Br)cc1C[NH+]1CCC(Nc2cccnn2)CC1 ZINC000120271971 495340444 /nfs/dbraw/zinc/34/04/44/495340444.db2.gz XIWZSOURZZOAIX-UHFFFAOYSA-N 1 0 363.259 3.021 10 10 FGCERO COc1ccc(O)c(C[N@@H+]2CC[C@@H](CN(C)Cc3scnc3C)C2)c1 ZINC000190462385 497488820 /nfs/dbraw/zinc/48/88/20/497488820.db2.gz BWNAQVOHNVMJNI-HNNXBMFYSA-N 1 0 361.511 3.120 10 10 FGCERO C[N@@H+]1CCC[C@H](Cn2cnc3ccc(Oc4ccc(N)cc4)cc3c2=O)C1 ZINC000584656245 507435842 /nfs/dbraw/zinc/43/58/42/507435842.db2.gz FQPPDLDSNPAPNY-HNNXBMFYSA-N 1 0 364.449 3.113 10 10 FGCERO CC(C)C[C@@H](CN(C)C)[NH2+][C@H](C)c1ccc(N2CCOCC2)c(F)c1 ZINC000120366496 700653208 /nfs/dbraw/zinc/65/32/08/700653208.db2.gz MLZDYVBGYWMKAU-AEFFLSMTSA-N 1 0 351.510 3.289 10 10 FGCERO C[NH+](C)C[C@H](NC(=O)NCCCSc1nccs1)c1ccccc1 ZINC000151833742 704939807 /nfs/dbraw/zinc/93/98/07/704939807.db2.gz YQTMPVSRRKRUKV-HNNXBMFYSA-N 1 0 364.540 3.227 10 10 FGCERO C[NH2+][C@@H](C)CNC(=O)c1cc(C)n(-c2ccccc2Br)c1C ZINC000261645088 713712191 /nfs/dbraw/zinc/71/21/91/713712191.db2.gz DPOPVEDXUQFOBR-NSHDSACASA-N 1 0 364.287 3.194 10 10 FGCERO Cc1nc2n(n1)CCC[C@@H]2[NH2+][C@@H](C)c1cc(Br)cc(F)c1[O-] ZINC000186096756 495854668 /nfs/dbraw/zinc/85/46/68/495854668.db2.gz NVLUNVBVLMDTLL-SDBXPKJASA-N 1 0 369.238 3.379 10 10 FGCERO Cc1nc(C[C@@H]2CCC[N@H+](Cc3cc(Br)ccc3O)C2)no1 ZINC000092813662 494761115 /nfs/dbraw/zinc/76/11/15/494761115.db2.gz MZCUCKKPNJPDQK-LBPRGKRZSA-N 1 0 366.259 3.301 10 10 FGCERO CC[C@@H]([NH2+][C@@H]1CCCn2ncnc21)c1cc(Br)ccc1O ZINC000156276791 496205012 /nfs/dbraw/zinc/20/50/12/496205012.db2.gz JXVJIDYDQCVLNG-CHWSQXEVSA-N 1 0 351.248 3.322 10 10 FGCERO CCO[C@@H]1C[C@H]([NH2+]Cc2cc(Br)ccc2O)C12CCOCC2 ZINC000185672912 495674463 /nfs/dbraw/zinc/67/44/63/495674463.db2.gz RGOZYCHCMAYJAU-JKSUJKDBSA-N 1 0 370.287 3.219 10 10 FGCERO COCc1nc2n(n1)CCC[C@H]2[NH2+][C@H](C)c1ccc2ccccc2c1O ZINC000185775236 495722105 /nfs/dbraw/zinc/72/21/05/495722105.db2.gz VYGAOECMJFRURK-CXAGYDPISA-N 1 0 352.438 3.469 10 10 FGCERO Cc1nc2n(n1)CCC[C@@H]2[NH2+][C@H](C)c1ccc(Br)cc1O ZINC000186097227 495854465 /nfs/dbraw/zinc/85/44/65/495854465.db2.gz UYAYGAKUJVVSJV-RNCFNFMXSA-N 1 0 351.248 3.240 10 10 FGCERO Cc1noc([C@@H](C)N2CC[NH+](Cc3c(O)ccc4ccccc43)CC2)n1 ZINC000152639946 496211345 /nfs/dbraw/zinc/21/13/45/496211345.db2.gz YGSARPXQTARTTN-CQSZACIVSA-N 1 0 352.438 3.116 10 10 FGCERO CCOc1ccc(O)c(C[N@@H+]2CCCN(Cc3csc(C)n3)CC2)c1 ZINC000157257305 496438943 /nfs/dbraw/zinc/43/89/43/496438943.db2.gz WGECUFNHSYPZTI-UHFFFAOYSA-N 1 0 361.511 3.264 10 10 FGCERO CCOc1cccc(C[N@@H+]2CC[C@@H](CN(C)Cc3cccnc3)C2)c1O ZINC000190474922 497495900 /nfs/dbraw/zinc/49/59/00/497495900.db2.gz UIRAZZZKOQUIRE-SFHVURJKSA-N 1 0 355.482 3.140 10 10 FGCERO [NH3+]CCCC[C@@H]([NH3+])c1cc(Br)cc(Br)c1[O-] ZINC000575438794 505976250 /nfs/dbraw/zinc/97/62/50/505976250.db2.gz LZPZHEQXFIGMBL-SNVBAGLBSA-N 1 0 352.070 3.046 10 10 FGCERO Cc1cnn([C@H]2CCC[N@H+](Cc3cc(Br)ccc3O)C2)c1 ZINC000122966708 700698200 /nfs/dbraw/zinc/69/82/00/700698200.db2.gz HBYGHBJRIXTZCR-HNNXBMFYSA-N 1 0 350.260 3.497 10 10 FGCERO Cc1nccn1C[C@H]1CCC[N@@H+]1Cc1cc(Br)ccc1O ZINC000180120159 705728709 /nfs/dbraw/zinc/72/87/09/705728709.db2.gz PDKYJUHFLZUVNP-OAHLLOKOSA-N 1 0 350.260 3.324 10 10 FGCERO COc1cc(Cl)cc(C[N@@H+]2CCC[C@H](Cc3noc(C)n3)C2)c1O ZINC000184687017 496493298 /nfs/dbraw/zinc/49/32/98/496493298.db2.gz AOSKXECFJUEOCW-GFCCVEGCSA-N 1 0 351.834 3.200 10 10 FGCERO COc1cccc(C[N@@H+]2C[C@@H]3CC[C@H](NC(=O)OC(C)(C)C)[C@@H]3C2)c1O ZINC000248632951 497064911 /nfs/dbraw/zinc/06/49/11/497064911.db2.gz PONSJOHAQMBTIP-IMJJTQAJSA-N 1 0 362.470 3.136 10 10 FGCERO COc1cc([N+](=O)[O-])c(N2CCC[C@@H]([NH+]3CCCCCC3)C2)cc1OC ZINC000091482493 494609217 /nfs/dbraw/zinc/60/92/17/494609217.db2.gz MOPYMRFQUWISHI-OAHLLOKOSA-N 1 0 363.458 3.457 10 10 FGCERO C[C@@H]([NH2+][C@@H](C)c1nnc2n1CCCC2)c1cc(Br)ccc1O ZINC000185585079 495632948 /nfs/dbraw/zinc/63/29/48/495632948.db2.gz SKMOEDHAKQBNBY-MNOVXSKESA-N 1 0 365.275 3.494 10 10 FGCERO CCO[C@H]1C[C@H]([NH2+]Cc2cc(Br)ccc2O)C12CCOCC2 ZINC000185672933 495673658 /nfs/dbraw/zinc/67/36/58/495673658.db2.gz RGOZYCHCMAYJAU-HOTGVXAUSA-N 1 0 370.287 3.219 10 10 FGCERO COc1cc(C[C@@H]([NH2+]C(C)C)c2ccc(O)c(O)c2)cc(OC)c1OC ZINC000169330770 496715889 /nfs/dbraw/zinc/71/58/89/496715889.db2.gz SEFPKTNWYNTCKH-OAHLLOKOSA-N 1 0 361.438 3.405 10 10 FGCERO Cc1ncsc1CN(C)C[C@@H]1CC[N@H+](Cc2ccc(N(C)C)cc2)C1 ZINC000190469472 497492554 /nfs/dbraw/zinc/49/25/54/497492554.db2.gz RGDLPKPNRHFKMS-SFHVURJKSA-N 1 0 358.555 3.471 10 10 FGCERO C=Cc1c(C(F)(F)F)nn(Cc2ccc(OC)cc2)c1C(=O)C=[N+]=N ZINC000575415212 505974254 /nfs/dbraw/zinc/97/42/54/505974254.db2.gz OTYZYIZINGJILW-UHFFFAOYSA-N 1 0 351.308 3.094 10 10 FGCERO C[C@H](O)C[NH+]1CCC(C[N@H+](C)Cc2cc(Cl)cc(Cl)c2[O-])CC1 ZINC000121121606 700666561 /nfs/dbraw/zinc/66/65/61/700666561.db2.gz ZJKZXRYIFMCECF-LBPRGKRZSA-N 1 0 361.313 3.224 10 10 FGCERO C[N@@H+](Cc1ccccc1O)C[C@H](O)COc1cccc(Br)c1 ZINC000171937602 705401932 /nfs/dbraw/zinc/40/19/32/705401932.db2.gz NJQTVUHAGOEBPN-HNNXBMFYSA-N 1 0 366.255 3.026 10 10 FGCERO Oc1cc(OCc2ccccc2)ccc1C[N@@H+]1CCC[C@H](n2cncn2)C1 ZINC000183049666 495813601 /nfs/dbraw/zinc/81/36/01/495813601.db2.gz CKJNNPBPXGZIRQ-IBGZPJMESA-N 1 0 364.449 3.400 10 10 FGCERO CCOc1ccc(O)c(C[N@@H+]2CCC[C@H]2CNC(=O)OC(C)(C)C)c1 ZINC000093757770 700454220 /nfs/dbraw/zinc/45/42/20/700454220.db2.gz OLXLUSGTRIEZEA-HNNXBMFYSA-N 1 0 350.459 3.280 10 10 FGCERO Cc1ncc(CN2CC[NH+](Cc3cc4c(cc3O)CCCC4)CC2)s1 ZINC000160171707 705246037 /nfs/dbraw/zinc/24/60/37/705246037.db2.gz HMZATNNJZRQTNB-UHFFFAOYSA-N 1 0 357.523 3.354 10 10 FGCERO CNc1ccc(NCCC[N+](C)(C)C)c2c1C(=O)c1ccccc1C2=O ZINC000005115524 207081343 /nfs/dbraw/zinc/08/13/43/207081343.db2.gz ASWFVRBTTRCNAK-UHFFFAOYSA-O 1 0 352.458 3.012 10 10 FGCERO COc1ccc(N2CC[NH+](CCC(=O)N[C@H](C)c3ccccc3)CC2)cc1 ZINC000015513384 494357818 /nfs/dbraw/zinc/35/78/18/494357818.db2.gz WZRIEVHAADCKJP-GOSISDBHSA-N 1 0 367.493 3.085 10 10 FGCERO Cc1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)c1cc(Br)ccc1O ZINC000186096006 495854830 /nfs/dbraw/zinc/85/48/30/495854830.db2.gz AXLLPFJUERTBRR-TVQRCGJNSA-N 1 0 351.248 3.240 10 10 FGCERO Cc1ccc([C@@H](C)[NH2+][C@@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c(O)c1 ZINC000186364415 495965297 /nfs/dbraw/zinc/96/52/97/495965297.db2.gz AJMQJTGEQUOTDG-OCCSQVGLSA-N 1 0 356.430 3.307 10 10 FGCERO Cc1ccc(O)c([C@H](C)[NH2+][C@@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c1 ZINC000186363825 495965977 /nfs/dbraw/zinc/96/59/77/495965977.db2.gz USUOSCTUBOVEDO-JSGCOSHPSA-N 1 0 356.430 3.307 10 10 FGCERO Fc1cc(C[NH2+][C@H]2CCCO[C@@H]2c2ccncc2)ccc1N1CCOCC1 ZINC000328640205 498884628 /nfs/dbraw/zinc/88/46/28/498884628.db2.gz PVNRMVCTQTYCSY-PZJWPPBQSA-N 1 0 371.456 3.067 10 10 FGCERO Oc1ccc(Br)cc1C[NH+]1CCC(Cn2cccn2)CC1 ZINC000122042747 700683779 /nfs/dbraw/zinc/68/37/79/700683779.db2.gz ZULZPRDCZNJRKD-UHFFFAOYSA-N 1 0 350.260 3.263 10 10 FGCERO Cc1ncsc1CN(C)C[C@H]1CC[N@H+](Cc2ccc(N(C)C)cc2)C1 ZINC000190469491 497493104 /nfs/dbraw/zinc/49/31/04/497493104.db2.gz RGDLPKPNRHFKMS-GOSISDBHSA-N 1 0 358.555 3.471 10 10 FGCERO COc1cc(C)cc(C[N@@H+]2CCC[C@H](NC(=O)OC(C)(C)C)C2)c1O ZINC000164196636 705326184 /nfs/dbraw/zinc/32/61/84/705326184.db2.gz BFDKXJPURHERRC-HNNXBMFYSA-N 1 0 350.459 3.198 10 10 FGCERO CSc1ccc(NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)nn1 ZINC000091675143 494642973 /nfs/dbraw/zinc/64/29/73/494642973.db2.gz OAXNSMYGIJSJKB-UHFFFAOYSA-N 1 0 369.538 3.343 10 10 FGCERO COc1ccc(O)c(C[NH2+][C@@H]2CCCN(C(=O)OC(C)(C)C)[C@H]2C)c1 ZINC000190105456 712806778 /nfs/dbraw/zinc/80/67/78/712806778.db2.gz BBUJCUAPIKHVIQ-XJKSGUPXSA-N 1 0 350.459 3.278 10 10 FGCERO CCOc1cccc(C[NH2+]CC2CC(NC(=O)OC(C)(C)C)C2)c1O ZINC000715154166 722415706 /nfs/dbraw/zinc/41/57/06/722415706.db2.gz FOGPJMOQZYTMIL-UHFFFAOYSA-N 1 0 350.459 3.184 10 10 FGCERO COCc1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)c1cc2c(cc1O)CCCC2 ZINC000185775512 495721491 /nfs/dbraw/zinc/72/14/91/495721491.db2.gz WNLZJNSBBXJSAY-SUMWQHHRSA-N 1 0 356.470 3.195 10 10 FGCERO COc1ccc(O)c([C@@H](C)[NH2+][C@@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c1 ZINC000186364011 495965067 /nfs/dbraw/zinc/96/50/67/495965067.db2.gz BCRHWSZAKBWUHS-RISCZKNCSA-N 1 0 372.429 3.007 10 10 FGCERO Cc1nc2n(n1)CCC[C@@H]2[NH2+][C@@H](C)c1cc(Br)ccc1O ZINC000186095990 495854991 /nfs/dbraw/zinc/85/49/91/495854991.db2.gz AXLLPFJUERTBRR-ZANVPECISA-N 1 0 351.248 3.240 10 10 FGCERO Cc1cc(C(=O)NCC[C@@H](C)[NH3+])c(C)n1-c1cccc(Br)c1 ZINC000178685219 705672735 /nfs/dbraw/zinc/67/27/35/705672735.db2.gz XDAKGOZHVWOGGX-LLVKDONJSA-N 1 0 364.287 3.324 10 10 FGCERO CCOCc1cc(C[NH2+][C@H]2C[C@@H](OCC)C23CCOCC3)ccc1OC ZINC000185652279 495662969 /nfs/dbraw/zinc/66/29/69/495662969.db2.gz GSFKSMYZIHEJNN-VQTJNVASSA-N 1 0 363.498 3.296 10 10 FGCERO CC[N@@H+]1CCC[C@H]1CN(C)Cc1cc(Br)cc(OC)c1O ZINC000123377059 700703892 /nfs/dbraw/zinc/70/38/92/700703892.db2.gz KUEQPOCOYVUUTB-AWEZNQCLSA-N 1 0 357.292 3.079 10 10 FGCERO C[NH2+][C@H](C)CNC(=O)c1cc(C)n(-c2cccc(Br)c2)c1C ZINC000261679816 713712585 /nfs/dbraw/zinc/71/25/85/713712585.db2.gz HMRFANNWKVKBJF-LLVKDONJSA-N 1 0 364.287 3.194 10 10 FGCERO COCc1nc2n(n1)CCC[C@@H]2[NH2+][C@@H](C)c1cc2c(cc1O)CCCC2 ZINC000185775552 495721832 /nfs/dbraw/zinc/72/18/32/495721832.db2.gz WNLZJNSBBXJSAY-GUYCJALGSA-N 1 0 356.470 3.195 10 10 FGCERO CC[C@@H]([NH2+][C@@H](CC(C)C)c1nc(-c2nc[nH]n2)no1)c1ccccc1O ZINC000157488696 496487465 /nfs/dbraw/zinc/48/74/65/496487465.db2.gz LOXIPMNCANRDFS-KGLIPLIRSA-N 1 0 356.430 3.388 10 10 FGCERO COc1cc(Cl)cc(C[N@@H+]2CCC[C@@H](Cn3nc(C)nc3C)C2)c1O ZINC000184690718 496494451 /nfs/dbraw/zinc/49/44/51/496494451.db2.gz QINOQUWPAFSHPG-CQSZACIVSA-N 1 0 364.877 3.175 10 10 FGCERO COc1cccc(C[N@@H+]2C[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)[C@@H]3C2)c1O ZINC000248632954 497065397 /nfs/dbraw/zinc/06/53/97/497065397.db2.gz PONSJOHAQMBTIP-NUEKZKHPSA-N 1 0 362.470 3.136 10 10 FGCERO Cc1cc(C(=O)NCC[C@@H](C)[NH3+])c(C)n1-c1ccccc1Br ZINC000178665340 705672285 /nfs/dbraw/zinc/67/22/85/705672285.db2.gz HAVQHLVJNZNPJH-LLVKDONJSA-N 1 0 364.287 3.324 10 10 FGCERO Cc1cc(C(=O)NCC[C@@H](C)[NH3+])c(C)n1-c1ccc(Br)cc1 ZINC000178693663 705672911 /nfs/dbraw/zinc/67/29/11/705672911.db2.gz HLUPTRVPVOIBTF-LLVKDONJSA-N 1 0 364.287 3.324 10 10 FGCERO CCO[C@H]1C[C@H]([NH2+]Cc2cc(Cl)cc(OC)c2O)C12CCOCC2 ZINC000186455315 496004553 /nfs/dbraw/zinc/00/45/53/496004553.db2.gz YGEYKVSNKCVJQQ-HOTGVXAUSA-N 1 0 355.862 3.118 10 10 FGCERO Oc1ccc(Br)cc1C[N@@H+]1CC[C@H](CNc2ccccn2)C1 ZINC000092812378 700441460 /nfs/dbraw/zinc/44/14/60/700441460.db2.gz MQOBAVDOJLBYRQ-CYBMUJFWSA-N 1 0 362.271 3.484 10 10 FGCERO C[NH2+][C@@H](C)CNC(=O)c1cc(C)n(-c2ccc(Br)cc2)c1C ZINC000261673208 713712526 /nfs/dbraw/zinc/71/25/26/713712526.db2.gz GZIYOHYEMZAGTO-NSHDSACASA-N 1 0 364.287 3.194 10 10 FGCERO CCOCc1cc(C[NH2+][C@H]2C[C@H](OCC)C23CCOCC3)ccc1OC ZINC000185652239 495662890 /nfs/dbraw/zinc/66/28/90/495662890.db2.gz GSFKSMYZIHEJNN-PMACEKPBSA-N 1 0 363.498 3.296 10 10 FGCERO COc1cc(Br)cc(C[N@@H+]2CC[C@]3(O)CCCC[C@@H]3C2)c1O ZINC000093585198 700452557 /nfs/dbraw/zinc/45/25/57/700452557.db2.gz XELUGPNDLCRDKW-CXAGYDPISA-N 1 0 370.287 3.290 10 10 FGCERO CC[N@@H+](Cc1cc(Br)ccc1O)C[C@@H](O)COC(C)(C)C ZINC000076118588 700224722 /nfs/dbraw/zinc/22/47/22/700224722.db2.gz VJVWHBCFSDBIQQ-CQSZACIVSA-N 1 0 360.292 3.153 10 10 FGCERO CCc1nc2n(n1)CCC[C@@H]2[NH2+][C@H](C)c1cc(Br)ccc1O ZINC000185682252 495677033 /nfs/dbraw/zinc/67/70/33/495677033.db2.gz BZKJYGULLZKSEE-MFKMUULPSA-N 1 0 365.275 3.494 10 10 FGCERO CC[C@H]([NH2+][C@H](CC(C)C)c1nc(-c2nc[nH]n2)no1)c1ccccc1O ZINC000157488819 496487265 /nfs/dbraw/zinc/48/72/65/496487265.db2.gz LOXIPMNCANRDFS-UONOGXRCSA-N 1 0 356.430 3.388 10 10 FGCERO CC[C@H]([NH2+][C@@H](CC(C)C)c1nc(-c2nc[nH]n2)no1)c1ccccc1O ZINC000157488554 496487446 /nfs/dbraw/zinc/48/74/46/496487446.db2.gz LOXIPMNCANRDFS-KBPBESRZSA-N 1 0 356.430 3.388 10 10 FGCERO COc1cccc(C[NH2+]C[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1O ZINC000237213980 713589197 /nfs/dbraw/zinc/58/91/97/713589197.db2.gz ZDCSOEVUWSRRHB-CQSZACIVSA-N 1 0 350.459 3.138 10 10 FGCERO Cc1nc2n(n1)CCC[C@@H]2[NH2+][C@@H](C)c1ccc(Br)cc1O ZINC000186097188 495854487 /nfs/dbraw/zinc/85/44/87/495854487.db2.gz UYAYGAKUJVVSJV-ZANVPECISA-N 1 0 351.248 3.240 10 10 FGCERO C[NH2+][C@@H](C)CNC(=O)c1cc(C)n(-c2cccc(Br)c2)c1C ZINC000261679818 713712631 /nfs/dbraw/zinc/71/26/31/713712631.db2.gz HMRFANNWKVKBJF-NSHDSACASA-N 1 0 364.287 3.194 10 10 FGCERO Cc1cccc(NC[C@@H]2CC[N@H+](Cc3ccc(N4CCOCC4)cc3)C2)n1 ZINC000092813177 494759585 /nfs/dbraw/zinc/75/95/85/494759585.db2.gz RQBLHAYHQCKBGL-FQEVSTJZSA-N 1 0 366.509 3.161 10 10 FGCERO C[C@@H]([NH2+][C@H](C)c1cc(Br)ccc1O)c1nnc2n1CCCC2 ZINC000185585121 495632439 /nfs/dbraw/zinc/63/24/39/495632439.db2.gz SKMOEDHAKQBNBY-GHMZBOCLSA-N 1 0 365.275 3.494 10 10 FGCERO CCO[C@H]1C[C@@H]([NH2+]Cc2cc(Br)ccc2O)C12CCOCC2 ZINC000185672976 495673429 /nfs/dbraw/zinc/67/34/29/495673429.db2.gz RGOZYCHCMAYJAU-CVEARBPZSA-N 1 0 370.287 3.219 10 10 FGCERO CN(C)c1ccc(C[N@H+](C)C[C@H](c2cccs2)N2CCOCC2)cc1 ZINC000121703017 700678294 /nfs/dbraw/zinc/67/82/94/700678294.db2.gz QPPYHJYCJKGTDB-LJQANCHMSA-N 1 0 359.539 3.319 10 10 FGCERO CCCn1cc(CN2CCC[N@H+](Cc3cccc(OCC)c3O)CC2)cn1 ZINC000121668985 494834627 /nfs/dbraw/zinc/83/46/27/494834627.db2.gz IEOHJHLNDUQBCJ-UHFFFAOYSA-N 1 0 372.513 3.105 10 10 FGCERO Cc1cc(Br)cc([C@H](C)[NH2+][C@@H]2CCCn3ncnc32)c1O ZINC000187286107 496377167 /nfs/dbraw/zinc/37/71/67/496377167.db2.gz PFXRNLNZDNSBPT-GXFFZTMASA-N 1 0 351.248 3.240 10 10 FGCERO CCOc1ccc(O)c(C[N@@H+]2CCC[C@H](NC(=O)OC(C)(C)C)C2)c1 ZINC000154905559 705054171 /nfs/dbraw/zinc/05/41/71/705054171.db2.gz RRJFIIKBWLMGDC-HNNXBMFYSA-N 1 0 350.459 3.280 10 10 FGCERO Cc1nccn1C[C@@H]1CCC[N@@H+]1Cc1cc(Br)ccc1O ZINC000180120137 705728684 /nfs/dbraw/zinc/72/86/84/705728684.db2.gz PDKYJUHFLZUVNP-HNNXBMFYSA-N 1 0 350.260 3.324 10 10 FGCERO COc1cccc(C[NH2+][C@H]2CCCN(C(=O)OC(C)(C)C)[C@H]2C)c1O ZINC000189526112 712796720 /nfs/dbraw/zinc/79/67/20/712796720.db2.gz VIXJTCQKSXXMIQ-ZFWWWQNUSA-N 1 0 350.459 3.278 10 10 FGCERO COCc1nc2n(n1)CCC[C@@H]2[NH2+][C@@H](C)c1ccc2ccccc2c1O ZINC000185775255 495721540 /nfs/dbraw/zinc/72/15/40/495721540.db2.gz VYGAOECMJFRURK-GUYCJALGSA-N 1 0 352.438 3.469 10 10 FGCERO CC[N@@H+](Cc1cc(Br)ccc1O)C[C@H](O)COC(C)(C)C ZINC000076118587 700224627 /nfs/dbraw/zinc/22/46/27/700224627.db2.gz VJVWHBCFSDBIQQ-AWEZNQCLSA-N 1 0 360.292 3.153 10 10 FGCERO Cc1ccc(O)c([C@@H](C)[NH2+][C@@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c1 ZINC000186363806 495965476 /nfs/dbraw/zinc/96/54/76/495965476.db2.gz USUOSCTUBOVEDO-OCCSQVGLSA-N 1 0 356.430 3.307 10 10 FGCERO Cc1cnn([C@@H]2CCC[N@H+](Cc3cc(Br)ccc3O)C2)c1 ZINC000122966448 700698288 /nfs/dbraw/zinc/69/82/88/700698288.db2.gz HBYGHBJRIXTZCR-OAHLLOKOSA-N 1 0 350.260 3.497 10 10 FGCERO