smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N[C@@H]1C[NH2+][C@@H](CO)[C@@H](O)[C@H]1O ZINC000001492252 350081200 /nfs/dbraw/zinc/08/12/00/350081200.db2.gz GBRAQQUMMCVTAV-VGRMVHKJSA-N 1 0 204.226 -2.823 10 0 BAAERO NC(=[NH2+])NCC[C@@H](O)C[C@H]([NH3+])C(=O)[O-] ZINC000001531052 181189786 /nfs/dbraw/zinc/18/97/86/181189786.db2.gz UFBPWFODSIJGPL-UHNVWZDZSA-N 1 0 204.230 -1.978 10 0 in-vitro BAAERO NC(=O)c1cc[n+](CCC[C@H]([NH3+])C(=O)[O-])nc1 ZINC000001532990 181291849 /nfs/dbraw/zinc/29/18/49/181291849.db2.gz CMJGDZIQSOCNDZ-QMMMGPOBSA-O 1 0 239.255 -1.340 10 0 BAAERO CCCC[N@@H+]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO ZINC000001550969 342702868 /nfs/dbraw/zinc/70/28/68/342702868.db2.gz UQRORFVVSGFNRO-JXUBOQSCSA-N 1 0 219.281 -1.454 10 0 BAAERO CCCC[N@@H+]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1CO ZINC000001553078 352632277 /nfs/dbraw/zinc/63/22/77/352632277.db2.gz UQRORFVVSGFNRO-IMSYWVGJSA-N 1 0 219.281 -1.454 10 0 BAAERO [NH3+]CC(=O)NCCCC[C@@H]([NH3+])C(=O)[O-] ZINC000001584078 574411280 /nfs/dbraw/zinc/41/12/80/574411280.db2.gz YOYBPHLYMUAKGZ-ZCFIWIBFSA-N 1 0 203.242 -1.357 10 0 endogenous,in-vitro BAAERO NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C[NH3+] ZINC000001730670 181354670 /nfs/dbraw/zinc/35/46/70/181354670.db2.gz VJXDBZDWOCSPNM-SECBINFHSA-N 1 0 237.259 -1.137 10 0 BAAERO [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)[O-] ZINC000001888932 181378495 /nfs/dbraw/zinc/37/84/95/181378495.db2.gz YSZNURNVYFUEHC-BQBZGAKWSA-N 1 0 233.268 -1.996 10 0 endogenous,investigational BAAERO [NH3+]CC(=O)NCCCC[C@H]([NH3+])C(=O)[O-] ZINC000002046255 574411810 /nfs/dbraw/zinc/41/18/10/574411810.db2.gz YOYBPHLYMUAKGZ-LURJTMIESA-N 1 0 203.242 -1.357 10 0 endogenous,in-vitro BAAERO Cc1cn([C@@H]2C[C@H]([NH3+])[C@H](CO)O2)c(=O)[nH]c1=O ZINC000002130970 534501838 /nfs/dbraw/zinc/50/18/38/534501838.db2.gz ADVCGXWUUOVPPB-FXQIFTODSA-N 1 0 241.247 -1.548 10 0 world BAAERO CCCC[N@@H+]1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO ZINC000002387141 342777188 /nfs/dbraw/zinc/77/71/88/342777188.db2.gz UQRORFVVSGFNRO-XKNYDFJKSA-N 1 0 219.281 -1.454 10 0 BAAERO C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000002392314 175995712 /nfs/dbraw/zinc/99/57/12/175995712.db2.gz ZOKVLMBYDSIDKG-CSMHCCOUSA-N 1 0 247.295 -1.607 10 0 endogenous,in-vitro BAAERO Cn1c2ncn(CCC[NH3+])c2c(=O)[nH]c1=O ZINC000002482966 180609481 /nfs/dbraw/zinc/60/94/81/180609481.db2.gz SYVUWUBUMGSROL-UHFFFAOYSA-N 1 0 223.236 -1.228 10 0 BAAERO C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O ZINC000002560921 342724163 /nfs/dbraw/zinc/72/41/63/342724163.db2.gz URVBDBIOOXPLAW-ZLUOBGJFSA-N 1 0 230.268 -2.172 10 0 BAAERO CCCC[N@@H+]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO ZINC000002562349 388344769 /nfs/dbraw/zinc/34/47/69/388344769.db2.gz UQRORFVVSGFNRO-JLIMGVALSA-N 1 0 219.281 -1.454 10 0 BAAERO C[C@H]([NH3+])C(=O)N[C@@H](CCC[NH3+])C(=O)[O-] ZINC000003204007 176750606 /nfs/dbraw/zinc/75/06/06/176750606.db2.gz VUEDSARGIZJRJU-WDSKDSINSA-N 1 0 203.242 -1.358 10 0 BAAERO CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(C)=O ZINC000003649978 173304819 /nfs/dbraw/zinc/30/48/19/173304819.db2.gz WNTIQRJMUXEELX-ZETCQYMHSA-N 1 0 229.284 -1.500 10 0 BAAERO NC(=[NH2+])NCC[C@H](O)C[C@H]([NH3+])C(=O)[O-] ZINC000003650302 181189467 /nfs/dbraw/zinc/18/94/67/181189467.db2.gz UFBPWFODSIJGPL-WHFBIAKZSA-N 1 0 204.230 -1.978 10 0 BAAERO CC(=O)N[C@H]1C[NH2+][C@H](CO)[C@H](O)[C@@H]1O ZINC000003794730 372069277 /nfs/dbraw/zinc/06/92/77/372069277.db2.gz GBRAQQUMMCVTAV-OSMVPFSASA-N 1 0 204.226 -2.823 10 0 in-vitro BAAERO [NH3+]CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000003833809 181353427 /nfs/dbraw/zinc/35/34/27/181353427.db2.gz AVDOUEOFSCXBTB-RHROMQPHSA-N 1 0 236.224 -4.139 10 0 BAAERO CCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO ZINC000003957104 168835929 /nfs/dbraw/zinc/83/59/29/168835929.db2.gz UQRORFVVSGFNRO-AXTSPUMRSA-N 1 0 219.281 -1.454 10 0 in-vitro BAAERO OC[C@H]1O[C@@H]([n+]2cccnc2)[C@H](O)[C@@H]1O ZINC000004096033 560193742 /nfs/dbraw/zinc/19/37/42/560193742.db2.gz UAGYHIZGHDGMCY-FNCVBFRFSA-N 1 0 213.213 -2.019 10 0 in-vitro BAAERO C[NH+](C)[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O ZINC000004102318 560196766 /nfs/dbraw/zinc/19/67/66/560196766.db2.gz UNIOAPGQAGSMOR-PVFLNQBWSA-N 1 0 207.226 -2.652 10 0 in-vitro BAAERO OCC[N@@H+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000004165583 183077179 /nfs/dbraw/zinc/07/71/79/183077179.db2.gz IBAQFPQHRJAVAV-WCTZXXKLSA-N 1 0 207.226 -3.262 10 0 in-man BAAERO OCC[N@@H+]1C[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1CO ZINC000004165606 183077712 /nfs/dbraw/zinc/07/77/12/183077712.db2.gz IBAQFPQHRJAVAV-OOJXKGFFSA-N 1 0 207.226 -3.262 10 0 in-man BAAERO C[C@H]([NH3+])C(=O)N1CCN2C(=O)CNC(=O)[C@@H]2C1 ZINC000004270931 368085897 /nfs/dbraw/zinc/08/58/97/368085897.db2.gz KUCKFZRMDRWFMB-BQBZGAKWSA-N 1 0 240.263 -2.497 10 0 BAAERO NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)NCC(=O)[O-] ZINC000004533966 181189513 /nfs/dbraw/zinc/18/95/13/181189513.db2.gz XUUXCWCKKCZEAW-RXMQYKEDSA-N 1 0 231.256 -2.222 10 0 endogenous,in-man BAAERO NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)NCCC(=O)[O-] ZINC000004533985 181189393 /nfs/dbraw/zinc/18/93/93/181189393.db2.gz QJVDPCGTLGTIKJ-ZCFIWIBFSA-N 1 0 245.283 -1.832 10 0 BAAERO CC[C@H](C)[C@@H]([NH3+])C(=O)NCC(=O)NCC(N)=O ZINC000004761061 171371764 /nfs/dbraw/zinc/37/17/64/171371764.db2.gz YZPAXCBXCWSIKI-IMTBSYHQSA-N 1 0 244.295 -1.923 10 0 BAAERO Nc1ncnc2c1ncn2C[C@@H]([NH3+])CO ZINC000005163052 181809828 /nfs/dbraw/zinc/80/98/28/181809828.db2.gz BFJUISSVLRJUGC-RXMQYKEDSA-N 1 0 208.225 -1.272 10 0 BAAERO COC(=O)C1=C(C(=O)OC)[N+](C)(C)NC1=O ZINC000005218114 717099635 /nfs/dbraw/zinc/09/96/35/717099635.db2.gz MBYHPPFAFRUSKD-UHFFFAOYSA-O 1 0 229.212 -1.292 10 0 BAAERO Nc1ccc([C@@H]2[NH2+][C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000005933433 560203811 /nfs/dbraw/zinc/20/38/11/560203811.db2.gz SQENVZNKXLCDLF-YTWAJWBKSA-N 1 0 224.260 -1.004 10 0 in-vitro BAAERO [NH3+][C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO ZINC000006091553 342773578 /nfs/dbraw/zinc/77/35/78/342773578.db2.gz NDGYFDPAEFUDKS-SHYZEUOFSA-N 1 0 227.220 -1.856 10 0 BAAERO NC(=[NH2+])NCC[C@H](O)C[C@@H]([NH3+])C(=O)[O-] ZINC000006360454 181188906 /nfs/dbraw/zinc/18/89/06/181188906.db2.gz UFBPWFODSIJGPL-CRCLSJGQSA-N 1 0 204.230 -1.978 10 0 BAAERO NC(=[NH2+])NCC[C@@H](O)C[C@@H]([NH3+])C(=O)[O-] ZINC000006360455 181189165 /nfs/dbraw/zinc/18/91/65/181189165.db2.gz UFBPWFODSIJGPL-RFZPGFLSSA-N 1 0 204.230 -1.978 10 0 biogenic,in-vitro BAAERO Cc1cn([C@H]2C[NH2+][C@@H](CO)C2)c(=O)[nH]c1=O ZINC000006521207 179560068 /nfs/dbraw/zinc/56/00/68/179560068.db2.gz NPLAPYDJFDUZFI-HTQZYQBOSA-N 1 0 225.248 -1.260 10 0 BAAERO [NH3+]C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O ZINC000006524807 181468587 /nfs/dbraw/zinc/46/85/87/181468587.db2.gz ABYZQSMQSHNEMQ-SHYZEUOFSA-N 1 0 227.220 -1.856 10 0 BAAERO CC(=O)N[C@@H]1C[NH2+][C@H](CO)[C@H](O)[C@@H]1O ZINC000006614433 187248474 /nfs/dbraw/zinc/24/84/74/187248474.db2.gz GBRAQQUMMCVTAV-XUTVFYLZSA-N 1 0 204.226 -2.823 10 0 BAAERO O=S1(=O)C[C@H](O)[C@H](NC2CC[NH2+]CC2)C1 ZINC000006811563 182914023 /nfs/dbraw/zinc/91/40/23/182914023.db2.gz WEONLLPTKPMWLC-BDAKNGLRSA-N 1 0 234.321 -1.514 10 0 BAAERO NC(=[NH2+])NCCC[C@@H](NC(=O)C[NH3+])C(=O)[O-] ZINC000008577156 181189086 /nfs/dbraw/zinc/18/90/86/181189086.db2.gz JLXVRFDTDUGQEE-RXMQYKEDSA-N 1 0 231.256 -2.222 10 0 endogenous,in-man BAAERO C[C@H]([NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000008577165 574412936 /nfs/dbraw/zinc/41/29/36/574412936.db2.gz SITWEMZOJNKJCH-NTSWFWBYSA-N 1 0 245.283 -1.834 10 0 endogenous,in-vitro BAAERO C[C@@H]([NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000008577166 574412926 /nfs/dbraw/zinc/41/29/26/574412926.db2.gz SITWEMZOJNKJCH-PHDIDXHHSA-N 1 0 245.283 -1.834 10 0 endogenous,in-vitro BAAERO CCCC[N@@H+]1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO ZINC000008627075 491087227 /nfs/dbraw/zinc/08/72/27/491087227.db2.gz UQRORFVVSGFNRO-QEYWKRMJSA-N 1 0 219.281 -1.454 10 0 BAAERO CC(=O)N1CCN(S(=O)(=O)CC[NH3+])CC1 ZINC000011584573 187647483 /nfs/dbraw/zinc/64/74/83/187647483.db2.gz BKNGQGHUEBVXRP-UHFFFAOYSA-N 1 0 235.309 -1.561 10 0 BAAERO CN1C[C@@H](O)C2=CC(=NNC(N)=[NH2+])C(=O)C=C21 ZINC000011677933 344546560 /nfs/dbraw/zinc/54/65/60/344546560.db2.gz BMIKYGSCMZGMHZ-JHFYRWCBSA-N 1 0 235.247 -1.475 10 0 in-man BAAERO CCCC[N@@H+]1C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO ZINC000011681339 384293184 /nfs/dbraw/zinc/29/31/84/384293184.db2.gz UQRORFVVSGFNRO-QCLAVDOMSA-N 1 0 219.281 -1.454 10 0 in-vitro BAAERO CCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO ZINC000011681341 386991983 /nfs/dbraw/zinc/99/19/83/386991983.db2.gz UQRORFVVSGFNRO-AATLWQCWSA-N 1 0 219.281 -1.454 10 0 in-vitro BAAERO CN(C(=O)CC[NH3+])[C@@H]1CCS(=O)(=O)C1 ZINC000011755152 172304722 /nfs/dbraw/zinc/30/47/22/172304722.db2.gz RPKFOLSIESIXKN-SSDOTTSWSA-N 1 0 220.294 -1.019 10 0 BAAERO CN(C(=O)CC[NH3+])[C@H]1CCS(=O)(=O)C1 ZINC000011755153 172304024 /nfs/dbraw/zinc/30/40/24/172304024.db2.gz RPKFOLSIESIXKN-ZETCQYMHSA-N 1 0 220.294 -1.019 10 0 BAAERO CN(C(=O)C[NH3+])[C@@H]1CCS(=O)(=O)C1 ZINC000011956782 172308093 /nfs/dbraw/zinc/30/80/93/172308093.db2.gz SZZCZDXBCOHSOE-ZCFIWIBFSA-N 1 0 206.267 -1.409 10 0 BAAERO CN(C(=O)C[NH3+])[C@H]1CCS(=O)(=O)C1 ZINC000011956785 172307849 /nfs/dbraw/zinc/30/78/49/172307849.db2.gz SZZCZDXBCOHSOE-LURJTMIESA-N 1 0 206.267 -1.409 10 0 BAAERO NS(=O)(=O)c1ccc(CNC(=O)C[NH3+])cc1 ZINC000011957028 181354356 /nfs/dbraw/zinc/35/43/56/181354356.db2.gz CYJOHVGVSWHAAE-UHFFFAOYSA-N 1 0 243.288 -1.091 10 0 BAAERO C[C@H]([NH3+])C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000011957523 342845147 /nfs/dbraw/zinc/84/51/47/342845147.db2.gz WZROLUKPSZECPL-NTSWFWBYSA-N 1 0 206.267 -1.363 10 0 BAAERO C[C@H]([NH3+])C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000011957528 342845153 /nfs/dbraw/zinc/84/51/53/342845153.db2.gz WZROLUKPSZECPL-WDSKDSINSA-N 1 0 206.267 -1.363 10 0 BAAERO C[C@H]([NH3+])C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000011957532 345088595 /nfs/dbraw/zinc/08/85/95/345088595.db2.gz WMFXQTPDGQKCIF-NKWVEPMBSA-N 1 0 220.294 -1.021 10 0 BAAERO C[C@H]([NH3+])C(=O)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000011957538 345088418 /nfs/dbraw/zinc/08/84/18/345088418.db2.gz WMFXQTPDGQKCIF-BQBZGAKWSA-N 1 0 220.294 -1.021 10 0 BAAERO Cn1cncc1C[C@@H](NC(=O)CC[NH3+])C(=O)[O-] ZINC000013366235 342866389 /nfs/dbraw/zinc/86/63/89/342866389.db2.gz MYYIAHXIVFADCU-MRVPVSSYSA-N 1 0 240.263 -1.119 10 0 BAAERO NC(=[NH2+])N[C@@H]1[C@@H](O)C(=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000013521397 560218429 /nfs/dbraw/zinc/21/84/29/560218429.db2.gz MMPAYJAQJWVMJV-URDJKYRMSA-N 1 0 219.197 -4.136 10 0 in-vitro BAAERO C[C@H](NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)C(N)=O ZINC000013541522 362615457 /nfs/dbraw/zinc/61/54/57/362615457.db2.gz SPGHWWLUYDIFQO-JKUQZMGJSA-N 1 0 201.226 -2.301 10 0 BAAERO NC(=O)CNC(=O)[C@H]([NH3+])Cc1ccc(O)cc1 ZINC000013542103 181234508 /nfs/dbraw/zinc/23/45/08/181234508.db2.gz GHWBPRSHPWIAOH-SECBINFHSA-N 1 0 237.259 -1.137 10 0 BAAERO [NH3+]C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000013542740 560219408 /nfs/dbraw/zinc/21/94/08/560219408.db2.gz DJYTWLADTBMTBF-XVFCMESISA-N 1 0 243.219 -2.886 10 0 in-vitro BAAERO [NH3+][C@@H]1CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 ZINC000013542804 388159957 /nfs/dbraw/zinc/15/99/57/388159957.db2.gz OEQZLGCDEQVNGR-OZRXBMAMSA-N 1 0 247.251 -2.875 10 0 BAAERO CCCC[N@@H+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000013545227 384364534 /nfs/dbraw/zinc/36/45/34/384364534.db2.gz UQRORFVVSGFNRO-ZYUZMQFOSA-N 1 0 219.281 -1.454 10 0 BAAERO CCC[N@@H+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000013545267 169210365 /nfs/dbraw/zinc/21/03/65/169210365.db2.gz DUKKBXHYYSHSAI-FNCVBFRFSA-N 1 0 205.254 -1.844 10 0 BAAERO COCCNC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] ZINC000013647968 174319166 /nfs/dbraw/zinc/31/91/66/174319166.db2.gz XMBSMMCPKFDGEO-ZETCQYMHSA-N 1 0 232.284 -1.061 10 0 in-vitro BAAERO OCC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[N@@H+]1CCO ZINC000013840506 183094424 /nfs/dbraw/zinc/09/44/24/183094424.db2.gz SDSTWOAKIQDIPW-BZNPZCIMSA-N 1 0 221.253 -2.872 10 0 BAAERO OCC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)C[N@@H+]1CCO ZINC000013840508 183098269 /nfs/dbraw/zinc/09/82/69/183098269.db2.gz SDSTWOAKIQDIPW-RBXMUDONSA-N 1 0 221.253 -2.872 10 0 BAAERO CC[C@@H](O)C[NH2+]CC[C@@H]1[NH2+]C[C@H](O)[C@@H]1O ZINC000013859308 386581460 /nfs/dbraw/zinc/58/14/60/386581460.db2.gz JPZNEEPYOBIOSV-XFWSIPNHSA-N 1 0 218.297 -1.569 10 0 BAAERO CC[C@H](O)C[NH2+]CC[C@@H]1[NH2+]C[C@H](O)[C@@H]1O ZINC000013859309 386581889 /nfs/dbraw/zinc/58/18/89/386581889.db2.gz JPZNEEPYOBIOSV-AATLWQCWSA-N 1 0 218.297 -1.569 10 0 BAAERO O[C@H]1[C@@H](O)C[NH2+][C@H]1CCN1CCOCC1 ZINC000013859310 386580665 /nfs/dbraw/zinc/58/06/65/386580665.db2.gz LGZVJJAJXUUISE-LPEHRKFASA-N 1 0 216.281 -1.598 10 0 BAAERO O[C@@H]1C[NH2+][C@H](CCN2CCOCC2)[C@@H]1O ZINC000013859319 183213896 /nfs/dbraw/zinc/21/38/96/183213896.db2.gz LGZVJJAJXUUISE-BBBLOLIVSA-N 1 0 216.281 -1.598 10 0 BAAERO CCCC[C@H]1[NH2+][C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014917027 169014716 /nfs/dbraw/zinc/01/47/16/169014716.db2.gz ZSNFEMNRWFDMNU-IGORNWKESA-N 1 0 219.281 -1.408 10 0 BAAERO CCC[C@H]1[NH2+][C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000014967766 384540270 /nfs/dbraw/zinc/54/02/70/384540270.db2.gz WUPMYSMCQJMDRE-SYHAXYEDSA-N 1 0 205.254 -1.798 10 0 BAAERO CCCC[C@H]1[NH2+][C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000014967770 169015020 /nfs/dbraw/zinc/01/50/20/169015020.db2.gz ZSNFEMNRWFDMNU-HOTMZDKISA-N 1 0 219.281 -1.408 10 0 BAAERO COCCNC(=O)C[N@H+](C)CCC(N)=O ZINC000016386667 174320293 /nfs/dbraw/zinc/32/02/93/174320293.db2.gz DPDCMELNCNGQKD-UHFFFAOYSA-N 1 0 217.269 -1.444 10 0 BAAERO Cc1cn([C@@H]2C[C@@H]([NH3+])[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000017187167 322817309 /nfs/dbraw/zinc/81/73/09/322817309.db2.gz ADVCGXWUUOVPPB-PRJMDXOYSA-N 1 0 241.247 -1.548 10 0 world BAAERO Cc1cn([C@@H]2C[C@H]([NH3+])[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000017187171 322817375 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10 0 BAAERO CC(=O)N[C@@H]1C[NH2+][C@@H](CO)[C@@H](O)[C@@H]1O ZINC000022046682 343889164 /nfs/dbraw/zinc/88/91/64/343889164.db2.gz GBRAQQUMMCVTAV-ULAWRXDQSA-N 1 0 204.226 -2.823 10 0 BAAERO CC1(C)O[C@H]2O[C@H]([C@@H](O)C[NH3+])[C@@H](O)[C@@H]2O1 ZINC000022048296 383915524 /nfs/dbraw/zinc/91/55/24/383915524.db2.gz VQSYZAHTGHBFKW-FMGWEMOISA-N 1 0 219.237 -1.457 10 0 in-vitro BAAERO CCCC[N@@H+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1CO ZINC000022053713 384727634 /nfs/dbraw/zinc/72/76/34/384727634.db2.gz UQRORFVVSGFNRO-SGIHWFKDSA-N 1 0 219.281 -1.454 10 0 in-vitro BAAERO [NH3+][C@@H](CO)[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000022056515 343037574 /nfs/dbraw/zinc/03/75/74/343037574.db2.gz FEYWYYOAKJBZRF-IEMWZLDZSA-N 1 0 209.198 -3.894 10 0 in-vitro BAAERO [NH3+][C@H](CO)[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000022056520 343892271 /nfs/dbraw/zinc/89/22/71/343892271.db2.gz FEYWYYOAKJBZRF-GLHUEIADSA-N 1 0 209.198 -3.894 10 0 in-vitro BAAERO [NH3+][C@@H](CO)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000022056525 343037579 /nfs/dbraw/zinc/03/75/79/343037579.db2.gz FEYWYYOAKJBZRF-ASIBIWDJSA-N 1 0 209.198 -3.894 10 0 in-vitro BAAERO [NH3+][C@H](CO)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000022056529 343037596 /nfs/dbraw/zinc/03/75/96/343037596.db2.gz FEYWYYOAKJBZRF-YXVPSNDASA-N 1 0 209.198 -3.894 10 0 in-vitro BAAERO O[C@@H]1C[N@@H+]2C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1O ZINC000022057762 183249647 /nfs/dbraw/zinc/24/96/47/183249647.db2.gz KSWHMQGAWBUNLD-RDULZCEMSA-N 1 0 205.210 -3.511 10 0 in-vitro BAAERO NC(=O)NC(=O)CN1CCC[NH2+]CC1 ZINC000022144025 181254825 /nfs/dbraw/zinc/25/48/25/181254825.db2.gz XJUAHSUCPNWLPJ-UHFFFAOYSA-N 1 0 200.242 -1.523 10 0 BAAERO NC(=O)NC(=O)CN1CCC([NH3+])CC1 ZINC000022145027 181254976 /nfs/dbraw/zinc/25/49/76/181254976.db2.gz XZEJYTXWXRPCLZ-UHFFFAOYSA-N 1 0 200.242 -1.396 10 0 BAAERO NC(=O)[C@@H]1CCCN(S(=O)(=O)CC[NH3+])C1 ZINC000022167407 181399873 /nfs/dbraw/zinc/39/98/73/181399873.db2.gz MYJYLJZOCPGSAE-SSDOTTSWSA-N 1 0 235.309 -1.528 10 0 BAAERO C[C@@H]1CN(S(=O)(=O)CC[NH3+])CCO1 ZINC000022170890 176312789 /nfs/dbraw/zinc/31/27/89/176312789.db2.gz XXLMKSUVAAZIDM-SSDOTTSWSA-N 1 0 208.283 -1.004 10 0 BAAERO C[C@H]1CN(S(=O)(=O)CC[NH3+])CCO1 ZINC000022170893 177272883 /nfs/dbraw/zinc/27/28/83/177272883.db2.gz XXLMKSUVAAZIDM-ZETCQYMHSA-N 1 0 208.283 -1.004 10 0 BAAERO [NH3+]CCS(=O)(=O)N1CCNC(=O)C1 ZINC000022212641 181399889 /nfs/dbraw/zinc/39/98/89/181399889.db2.gz LRBDYHXMYQANLI-UHFFFAOYSA-N 1 0 207.255 -2.293 10 0 BAAERO NC(=O)CC[NH+]1CCN(CCO)CC1 ZINC000022945139 181224579 /nfs/dbraw/zinc/22/45/79/181224579.db2.gz PUKVDWNTNWSDNV-UHFFFAOYSA-N 1 0 201.270 -1.528 10 0 BAAERO O[C@@H](CN1CC[NH2+]CC1)CN1CCOCC1 ZINC000026476086 183175808 /nfs/dbraw/zinc/17/58/08/183175808.db2.gz QPGAWSPHZJYTHT-NSHDSACASA-N 1 0 229.324 -1.415 10 0 BAAERO O[C@H](CN1CC[NH2+]CC1)CN1CCOCC1 ZINC000026476094 183221306 /nfs/dbraw/zinc/22/13/06/183221306.db2.gz QPGAWSPHZJYTHT-LLVKDONJSA-N 1 0 229.324 -1.415 10 0 BAAERO O[C@@H]1C[NH2+][C@@H](CNCn2ccnc2)[C@@H]1O ZINC000026501033 183249178 /nfs/dbraw/zinc/24/91/78/183249178.db2.gz AXLGCGSOTAFBLX-YIZRAAEISA-N 1 0 212.253 -1.876 10 0 BAAERO O[C@@H]1C[NH2+][C@H](CNCn2ccnc2)[C@@H]1O ZINC000026501039 183213379 /nfs/dbraw/zinc/21/33/79/183213379.db2.gz AXLGCGSOTAFBLX-HLTSFMKQSA-N 1 0 212.253 -1.876 10 0 BAAERO [NH3+]CC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000026839582 181354648 /nfs/dbraw/zinc/35/46/48/181354648.db2.gz AVDOUEOFSCXBTB-HVLFGXPUSA-N 1 0 236.224 -4.139 10 0 BAAERO CC(=[NH2+])NCC[S@@](=O)C[C@@H]([NH3+])C(=O)[O-] ZINC000027657809 187319785 /nfs/dbraw/zinc/31/97/85/187319785.db2.gz VNPLSLSSVUBDKG-RCNPXXIZSA-N 1 0 221.282 -1.266 10 0 BAAERO CC(=[NH2+])NCC[S@](=O)C[C@@H]([NH3+])C(=O)[O-] ZINC000027657811 187320497 /nfs/dbraw/zinc/32/04/97/187320497.db2.gz VNPLSLSSVUBDKG-RWBAJPLHSA-N 1 0 221.282 -1.266 10 0 BAAERO [NH3+]CC(=O)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000028246802 181350403 /nfs/dbraw/zinc/35/04/03/181350403.db2.gz SNQRRXYWZCYAPQ-IXROVEORSA-N 1 0 220.225 -3.769 10 0 BAAERO Nc1nc2c(ncn2COCC[NH3+])c(N)n1 ZINC000029310098 181399513 /nfs/dbraw/zinc/39/95/13/181399513.db2.gz OYYXWKLLEWLQDV-UHFFFAOYSA-N 1 0 223.240 -1.077 10 0 BAAERO Cc1cn([C@H]2C[C@@H]([NH3+])[C@@H](CO)O2)c(=O)nc1N ZINC000029408147 371756993 /nfs/dbraw/zinc/75/69/93/371756993.db2.gz XEBUITLLHBSNAH-BWZBUEFSSA-N 1 0 240.263 -1.259 10 0 BAAERO NC(=S)C[NH+]1CCN(CCO)CC1 ZINC000031945352 181316717 /nfs/dbraw/zinc/31/67/17/181316717.db2.gz BRGJLQFXIAIZTF-UHFFFAOYSA-N 1 0 203.311 -1.118 10 0 BAAERO CN1CCN([C@@H]2CS(=O)(=O)C[C@@H]2[NH3+])CC1 ZINC000031990082 173091793 /nfs/dbraw/zinc/09/17/93/173091793.db2.gz CVIYEGQWXJYIMQ-DTWKUNHWSA-N 1 0 233.337 -1.642 10 0 BAAERO CN1CCN([C@H]2CS(=O)(=O)C[C@@H]2[NH3+])CC1 ZINC000031990086 173094678 /nfs/dbraw/zinc/09/46/78/173094678.db2.gz CVIYEGQWXJYIMQ-IUCAKERBSA-N 1 0 233.337 -1.642 10 0 BAAERO CN1CCN([C@@H]2CS(=O)(=O)C[C@H]2[NH3+])CC1 ZINC000031990089 173092463 /nfs/dbraw/zinc/09/24/63/173092463.db2.gz CVIYEGQWXJYIMQ-RKDXNWHRSA-N 1 0 233.337 -1.642 10 0 BAAERO CN1CCN([C@H]2CS(=O)(=O)C[C@H]2[NH3+])CC1 ZINC000031990092 173094386 /nfs/dbraw/zinc/09/43/86/173094386.db2.gz CVIYEGQWXJYIMQ-BDAKNGLRSA-N 1 0 233.337 -1.642 10 0 BAAERO CCN1CCN([C@@H]2CS(=O)(=O)C[C@@H]2[NH3+])CC1 ZINC000031990118 169997917 /nfs/dbraw/zinc/99/79/17/169997917.db2.gz ZWJYOYMYTQARJF-VHSXEESVSA-N 1 0 247.364 -1.252 10 0 BAAERO CCN1CCN([C@@H]2CS(=O)(=O)C[C@H]2[NH3+])CC1 ZINC000031990125 169998206 /nfs/dbraw/zinc/99/82/06/169998206.db2.gz ZWJYOYMYTQARJF-NXEZZACHSA-N 1 0 247.364 -1.252 10 0 BAAERO C[NH2+]CC1(O)CCN(S(C)(=O)=O)CC1 ZINC000032014308 173337363 /nfs/dbraw/zinc/33/73/63/173337363.db2.gz MEILFVHCSFHWHA-UHFFFAOYSA-N 1 0 222.310 -1.008 10 0 BAAERO O[C@H]1[C@@H](O)C[N@@H+]2C[C@H](O)[C@H](O)[C@H](O)[C@H]12 ZINC000033689809 183245256 /nfs/dbraw/zinc/24/52/56/183245256.db2.gz KSWHMQGAWBUNLD-KVHXAGQOSA-N 1 0 205.210 -3.511 10 0 BAAERO O[C@@H]1C[N@@H+]2C[C@H](O)[C@H](O)[C@H](O)[C@@H]2[C@H]1O ZINC000033689810 183245626 /nfs/dbraw/zinc/24/56/26/183245626.db2.gz KSWHMQGAWBUNLD-ZWDHIVPGSA-N 1 0 205.210 -3.511 10 0 BAAERO O[C@H]1C[N@@H+]2C[C@H](O)[C@H](O)[C@H](O)[C@@H]2[C@@H]1O ZINC000033689811 183245189 /nfs/dbraw/zinc/24/51/89/183245189.db2.gz KSWHMQGAWBUNLD-FWRBPFIFSA-N 1 0 205.210 -3.511 10 0 BAAERO O[C@@H]1C[N@@H+]2C[C@H](O)[C@H](O)[C@H](O)[C@@H]2[C@@H]1O ZINC000033689813 183245724 /nfs/dbraw/zinc/24/57/24/183245724.db2.gz KSWHMQGAWBUNLD-DOZBHNBQSA-N 1 0 205.210 -3.511 10 0 BAAERO OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)C[N@H+]12 ZINC000033994132 358450343 /nfs/dbraw/zinc/45/03/43/358450343.db2.gz AXTGOJVKRHFYBT-XAZAIFFQSA-N 1 0 205.210 -3.511 10 0 in-vitro BAAERO CC(=O)NC[C@H]1[NH2+][C@H](CO)[C@@H](O)[C@@H]1O ZINC000034381014 187257693 /nfs/dbraw/zinc/25/76/93/187257693.db2.gz UQEQPFWCYJXMDK-WCTZXXKLSA-N 1 0 204.226 -2.823 10 0 BAAERO [NH3+][C@@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO ZINC000034417521 343270760 /nfs/dbraw/zinc/27/07/60/343270760.db2.gz WOUCZTLSFFROTQ-PXBUCIJWSA-N 1 0 243.219 -2.886 10 0 BAAERO Nc1nc(N)c(C(=O)NCC[NH3+])nc1Cl ZINC000034477851 181395269 /nfs/dbraw/zinc/39/52/69/181395269.db2.gz TTYBSICMGFOESB-UHFFFAOYSA-N 1 0 230.659 -1.017 10 0 BAAERO CN1CC2C[NH+](C)CC(C1)C2(N)C(N)=O ZINC000034478268 187257467 /nfs/dbraw/zinc/25/74/67/187257467.db2.gz SCYHJHARCBAXSA-UHFFFAOYSA-N 1 0 212.297 -1.708 10 0 BAAERO CC(C)(C)OC(=O)N[C@@H](CO)C(=O)NCC[NH3+] ZINC000034484069 345835334 /nfs/dbraw/zinc/83/53/34/345835334.db2.gz AVRPVGHXWJUMRL-ZETCQYMHSA-N 1 0 247.295 -1.053 10 0 BAAERO OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1[NH2+]CCS1 ZINC000034563253 183113704 /nfs/dbraw/zinc/11/37/04/183113704.db2.gz AWVZVRNVQCAWAJ-MVIOUDGNSA-N 1 0 209.267 -2.276 10 0 BAAERO OC[C@@H](O)[C@@H](O)[C@H](O)[C@H]1[NH2+]CCS1 ZINC000034563255 183112972 /nfs/dbraw/zinc/11/29/72/183112972.db2.gz AWVZVRNVQCAWAJ-JWXFUTCRSA-N 1 0 209.267 -2.276 10 0 BAAERO OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1[NH2+]CCS1 ZINC000034715513 183112360 /nfs/dbraw/zinc/11/23/60/183112360.db2.gz AWVZVRNVQCAWAJ-GBNDHIKLSA-N 1 0 209.267 -2.276 10 0 BAAERO C[C@H](O)[C@@H](O)[C@H]1[NH2+][C@H](CO)[C@@H](O)[C@@H]1O ZINC000034809058 177007509 /nfs/dbraw/zinc/00/75/09/177007509.db2.gz ZMTBYYBYWVFJCL-GUHFPMLUSA-N 1 0 207.226 -3.217 10 0 BAAERO C[C@H](O)[C@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000034946850 574414271 /nfs/dbraw/zinc/41/42/71/574414271.db2.gz ZOKVLMBYDSIDKG-RNJXMRFFSA-N 1 0 247.295 -1.607 10 0 endogenous,in-man BAAERO C[C@H](O)[C@@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000034946853 574414309 /nfs/dbraw/zinc/41/43/09/574414309.db2.gz ZOKVLMBYDSIDKG-XLPZGREQSA-N 1 0 247.295 -1.607 10 0 endogenous,in-man BAAERO COC(=O)CN(C)C(=O)[C@H](C)N1CC[NH2+]CC1 ZINC000034958631 351362191 /nfs/dbraw/zinc/36/21/91/351362191.db2.gz WFGOHFDRGBZHQZ-VIFPVBQESA-N 1 0 243.307 -1.089 10 0 BAAERO COC(=O)CN(C)C(=O)[C@@H](C)N1CC[NH2+]CC1 ZINC000034958632 351361990 /nfs/dbraw/zinc/36/19/90/351361990.db2.gz WFGOHFDRGBZHQZ-SECBINFHSA-N 1 0 243.307 -1.089 10 0 BAAERO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCC(CO)CC1 ZINC000034959128 182626175 /nfs/dbraw/zinc/62/61/75/182626175.db2.gz SRUKQPRVRMMCGC-ZJUUUORDSA-N 1 0 228.292 -1.060 10 0 BAAERO COCCNC(=O)C(=O)N1CCC[NH2+]CC1 ZINC000034963035 174319297 /nfs/dbraw/zinc/31/92/97/174319297.db2.gz NPBIHAKTBWGIEI-UHFFFAOYSA-N 1 0 229.280 -1.429 10 0 BAAERO C[NH2+]CC(=O)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000035018041 173331698 /nfs/dbraw/zinc/33/16/98/173331698.db2.gz AUIONJBNQBTQPX-QMMMGPOBSA-N 1 0 220.294 -1.101 10 0 BAAERO C[NH2+]CC(=O)N[C@]1(C)CCS(=O)(=O)C1 ZINC000035018042 173332471 /nfs/dbraw/zinc/33/24/71/173332471.db2.gz AUIONJBNQBTQPX-MRVPVSSYSA-N 1 0 220.294 -1.101 10 0 BAAERO C[C@]1(NC(=O)C[NH3+])CCS(=O)(=O)C1 ZINC000035018149 385717593 /nfs/dbraw/zinc/71/75/93/385717593.db2.gz LHZURBRIAWSUDR-ZETCQYMHSA-N 1 0 206.267 -1.362 10 0 BAAERO C[C@@]1(NC(=O)C[NH3+])CCS(=O)(=O)C1 ZINC000035018150 351381919 /nfs/dbraw/zinc/38/19/19/351381919.db2.gz LHZURBRIAWSUDR-SSDOTTSWSA-N 1 0 206.267 -1.362 10 0 BAAERO CNC(=O)C[NH2+]Cc1cc(=O)n(C)c(=O)n1C ZINC000035053451 173276789 /nfs/dbraw/zinc/27/67/89/173276789.db2.gz ACAYEBUMIYMSBP-UHFFFAOYSA-N 1 0 240.263 -2.080 10 0 BAAERO CNC(=O)NC(=O)[C@H](C)[NH2+]C[C@H](C)O ZINC000035101824 173288761 /nfs/dbraw/zinc/28/87/61/173288761.db2.gz DLPAIXHWNMGCMI-WDSKDSINSA-N 1 0 203.242 -1.199 10 0 BAAERO CNC(=O)NC(=O)[C@H](C)[NH2+]C[C@@H](C)O ZINC000035101825 173288900 /nfs/dbraw/zinc/28/89/00/173288900.db2.gz DLPAIXHWNMGCMI-RITPCOANSA-N 1 0 203.242 -1.199 10 0 BAAERO CNC(=O)NC(=O)[C@@H](C)[NH2+]C[C@H](C)O ZINC000035101826 173287940 /nfs/dbraw/zinc/28/79/40/173287940.db2.gz DLPAIXHWNMGCMI-NTSWFWBYSA-N 1 0 203.242 -1.199 10 0 BAAERO CNC(=O)NC(=O)[C@@H](C)[NH2+]C[C@@H](C)O ZINC000035101827 173288201 /nfs/dbraw/zinc/28/82/01/173288201.db2.gz DLPAIXHWNMGCMI-PHDIDXHHSA-N 1 0 203.242 -1.199 10 0 BAAERO C[C@H]([NH2+]C(C)(C)CO)C(=O)NC(N)=O ZINC000035114335 636791210 /nfs/dbraw/zinc/79/12/10/636791210.db2.gz NDGYZLFNRFQXCX-YFKPBYRVSA-N 1 0 203.242 -1.070 10 0 BAAERO C[C@@H]([NH2+]C(C)(C)CO)C(=O)NC(N)=O ZINC000035114337 175855584 /nfs/dbraw/zinc/85/55/84/175855584.db2.gz NDGYZLFNRFQXCX-RXMQYKEDSA-N 1 0 203.242 -1.070 10 0 BAAERO CN1CCN(C(=O)C[NH2+]CCO)CC1 ZINC000035116498 173067662 /nfs/dbraw/zinc/06/76/62/173067662.db2.gz UJILSAWJEQODRI-UHFFFAOYSA-N 1 0 201.270 -1.658 10 0 BAAERO CC(=O)NCC[NH2+][C@@H](C)C(=O)N1CCOCC1 ZINC000035132838 187594487 /nfs/dbraw/zinc/59/44/87/187594487.db2.gz IFIHTKHITHWOQA-VIFPVBQESA-N 1 0 243.307 -1.041 10 0 BAAERO CCNC(=O)C[NH2+][C@@H](C)C(=O)NC(=O)NCC ZINC000035133859 170064939 /nfs/dbraw/zinc/06/49/39/170064939.db2.gz IWLKIUHEBXLFRL-ZETCQYMHSA-N 1 0 244.295 -1.054 10 0 BAAERO CCNC(=O)C[NH2+][C@H](C)C(=O)NC(=O)NCC ZINC000035133860 170065746 /nfs/dbraw/zinc/06/57/46/170065746.db2.gz IWLKIUHEBXLFRL-SSDOTTSWSA-N 1 0 244.295 -1.054 10 0 BAAERO CCNC(=O)C[NH2+][C@@H](C)C(=O)N1CCOCC1 ZINC000035133871 170064403 /nfs/dbraw/zinc/06/44/03/170064403.db2.gz JTIBTLNWSPEGKS-VIFPVBQESA-N 1 0 243.307 -1.041 10 0 BAAERO CCNC(=O)C[NH2+][C@H](C)C(=O)N1CCOCC1 ZINC000035133872 170065927 /nfs/dbraw/zinc/06/59/27/170065927.db2.gz JTIBTLNWSPEGKS-SECBINFHSA-N 1 0 243.307 -1.041 10 0 BAAERO CCNC(=O)C[NH2+]CC(=O)N1CCN(C)CC1 ZINC000035142025 170065029 /nfs/dbraw/zinc/06/50/29/170065029.db2.gz PCXHHTDIGYQIBZ-UHFFFAOYSA-N 1 0 242.323 -1.514 10 0 BAAERO CNC(=O)NC(=O)[C@H](C)[NH2+]CC(=O)NC1CC1 ZINC000035142714 173288860 /nfs/dbraw/zinc/28/88/60/173288860.db2.gz LFPJASRJVXJGAT-LURJTMIESA-N 1 0 242.279 -1.301 10 0 BAAERO CNC(=O)NC(=O)[C@@H](C)[NH2+]CC(=O)NC1CC1 ZINC000035142717 173288260 /nfs/dbraw/zinc/28/82/60/173288260.db2.gz LFPJASRJVXJGAT-ZCFIWIBFSA-N 1 0 242.279 -1.301 10 0 BAAERO CNC(=O)NC(=O)[C@H](C)[NH2+]CC(=O)NC(C)C ZINC000035148304 173288985 /nfs/dbraw/zinc/28/89/85/173288985.db2.gz FNDBHQDYFOQUHY-ZETCQYMHSA-N 1 0 244.295 -1.055 10 0 BAAERO CNC(=O)NC(=O)[C@@H](C)[NH2+]CC(=O)NC(C)C ZINC000035148305 173287968 /nfs/dbraw/zinc/28/79/68/173287968.db2.gz FNDBHQDYFOQUHY-SSDOTTSWSA-N 1 0 244.295 -1.055 10 0 BAAERO CCCNC(=O)C[NH2+][C@@H](C)C(=O)NC(=O)NC ZINC000035148385 169227580 /nfs/dbraw/zinc/22/75/80/169227580.db2.gz DTZDQOGCBPPRAN-ZETCQYMHSA-N 1 0 244.295 -1.054 10 0 BAAERO CCCNC(=O)C[NH2+][C@H](C)C(=O)NC(=O)NC ZINC000035148386 169229533 /nfs/dbraw/zinc/22/95/33/169229533.db2.gz DTZDQOGCBPPRAN-SSDOTTSWSA-N 1 0 244.295 -1.054 10 0 BAAERO C[C@H]([NH2+][C@@H](C)C(=O)N1CCOCC1)C(N)=O ZINC000035149255 176886449 /nfs/dbraw/zinc/88/64/49/176886449.db2.gz QPZIRTVBTYIWFQ-YUMQZZPRSA-N 1 0 229.280 -1.303 10 0 BAAERO C[C@@H]([NH2+][C@@H](C)C(N)=O)C(=O)N1CCOCC1 ZINC000035149257 188284796 /nfs/dbraw/zinc/28/47/96/188284796.db2.gz QPZIRTVBTYIWFQ-JGVFFNPUSA-N 1 0 229.280 -1.303 10 0 BAAERO CNC(=O)NC(=O)[C@H](C)[NH2+][C@@H](C)C(N)=O ZINC000035149389 173288742 /nfs/dbraw/zinc/28/87/42/173288742.db2.gz ICBGHEHCEZQNHP-WHFBIAKZSA-N 1 0 216.241 -1.706 10 0 BAAERO CNC(=O)NC(=O)[C@H](C)[NH2+][C@H](C)C(N)=O ZINC000035149390 173288770 /nfs/dbraw/zinc/28/87/70/173288770.db2.gz ICBGHEHCEZQNHP-UHNVWZDZSA-N 1 0 216.241 -1.706 10 0 BAAERO CNC(=O)NC(=O)[C@@H](C)[NH2+][C@@H](C)C(N)=O ZINC000035149391 173287937 /nfs/dbraw/zinc/28/79/37/173287937.db2.gz ICBGHEHCEZQNHP-CRCLSJGQSA-N 1 0 216.241 -1.706 10 0 BAAERO CNC(=O)NC(=O)[C@@H](C)[NH2+][C@H](C)C(N)=O ZINC000035149392 173288314 /nfs/dbraw/zinc/28/83/14/173288314.db2.gz ICBGHEHCEZQNHP-RFZPGFLSSA-N 1 0 216.241 -1.706 10 0 BAAERO C[C@@H]([NH2+][C@@H](C)C(N)=O)C(=O)NC(N)=O ZINC000035149395 188101038 /nfs/dbraw/zinc/10/10/38/188101038.db2.gz NFMRPNYRYYGPCN-IUYQGCFVSA-N 1 0 202.214 -1.967 10 0 BAAERO C[NH2+]CC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000035179714 173325093 /nfs/dbraw/zinc/32/50/93/173325093.db2.gz YWJFRUIMOAAPQN-SSDOTTSWSA-N 1 0 220.294 -1.149 10 0 BAAERO C[NH2+]CC(=O)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000035179715 173325536 /nfs/dbraw/zinc/32/55/36/173325536.db2.gz YWJFRUIMOAAPQN-ZETCQYMHSA-N 1 0 220.294 -1.149 10 0 BAAERO C[C@@H]([NH3+])C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000035179989 355873973 /nfs/dbraw/zinc/87/39/73/355873973.db2.gz WMFXQTPDGQKCIF-RNFRBKRXSA-N 1 0 220.294 -1.021 10 0 BAAERO C[C@@H]([NH3+])C(=O)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000035179990 355874356 /nfs/dbraw/zinc/87/43/56/355874356.db2.gz WMFXQTPDGQKCIF-RQJHMYQMSA-N 1 0 220.294 -1.021 10 0 BAAERO C[C@H]([NH2+]CC(=O)N1CCOCC1)C(N)=O ZINC000035247497 176832814 /nfs/dbraw/zinc/83/28/14/176832814.db2.gz RGLZKTUIYRYJPL-ZETCQYMHSA-N 1 0 215.253 -1.691 10 0 BAAERO [NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000035307736 571752392 /nfs/dbraw/zinc/75/23/92/571752392.db2.gz SBMNPABNWKXNBJ-BQBZGAKWSA-N 1 0 233.268 -1.996 10 0 endogenous,in-man BAAERO C[C@H](O)[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000035307749 177013415 /nfs/dbraw/zinc/01/34/15/177013415.db2.gz YKRQRPFODDJQTC-FXQIFTODSA-N 1 0 247.295 -1.607 10 0 endogenous,in-man BAAERO C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000035307752 571752478 /nfs/dbraw/zinc/75/24/78/571752478.db2.gz YKRQRPFODDJQTC-CSMHCCOUSA-N 1 0 247.295 -1.607 10 0 endogenous,in-man BAAERO COCC(=O)N1CCN(C2C[NH2+]C2)CC1 ZINC000035322876 538956559 /nfs/dbraw/zinc/95/65/59/538956559.db2.gz DMLVCSSKYDOXAQ-UHFFFAOYSA-N 1 0 213.281 -1.251 10 0 BAAERO CNC(=O)NC(=O)[C@H](C)[NH2+][C@@H](C)CO ZINC000035604474 173288927 /nfs/dbraw/zinc/28/89/27/173288927.db2.gz IHCWRYCDZYWMOH-WDSKDSINSA-N 1 0 203.242 -1.199 10 0 BAAERO CNC(=O)NC(=O)[C@H](C)[NH2+][C@H](C)CO ZINC000035604476 173288948 /nfs/dbraw/zinc/28/89/48/173288948.db2.gz IHCWRYCDZYWMOH-RITPCOANSA-N 1 0 203.242 -1.199 10 0 BAAERO CNC(=O)NC(=O)[C@@H](C)[NH2+][C@@H](C)CO ZINC000035604478 173288017 /nfs/dbraw/zinc/28/80/17/173288017.db2.gz IHCWRYCDZYWMOH-NTSWFWBYSA-N 1 0 203.242 -1.199 10 0 BAAERO CNC(=O)NC(=O)[C@@H](C)[NH2+][C@H](C)CO ZINC000035604480 173288478 /nfs/dbraw/zinc/28/84/78/173288478.db2.gz IHCWRYCDZYWMOH-PHDIDXHHSA-N 1 0 203.242 -1.199 10 0 BAAERO CC(C)(CO)NC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000035605260 188111830 /nfs/dbraw/zinc/11/18/30/188111830.db2.gz SOXUQAQSPBDRHC-BQBZGAKWSA-N 1 0 202.254 -1.404 10 0 BAAERO CC(C)(CO)NC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000035605262 187422106 /nfs/dbraw/zinc/42/21/06/187422106.db2.gz SOXUQAQSPBDRHC-NKWVEPMBSA-N 1 0 202.254 -1.404 10 0 BAAERO CC(C)(CO)NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000035605265 358005276 /nfs/dbraw/zinc/00/52/76/358005276.db2.gz SOXUQAQSPBDRHC-RQJHMYQMSA-N 1 0 202.254 -1.404 10 0 BAAERO CC(C)(CO)NC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000035605268 187258344 /nfs/dbraw/zinc/25/83/44/187258344.db2.gz SOXUQAQSPBDRHC-RNFRBKRXSA-N 1 0 202.254 -1.404 10 0 BAAERO NC(=O)C[NH2+]C1CCS(=O)(=O)CC1 ZINC000035652056 181235529 /nfs/dbraw/zinc/23/55/29/181235529.db2.gz MFUBOTZSBZKXSG-UHFFFAOYSA-N 1 0 206.267 -1.362 10 0 BAAERO CNC(=O)C[NH2+]C1CCS(=O)(=O)CC1 ZINC000035652451 173276758 /nfs/dbraw/zinc/27/67/58/173276758.db2.gz UQALUOKULPFSGO-UHFFFAOYSA-N 1 0 220.294 -1.101 10 0 BAAERO CC(C)NC(=O)CNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000035661115 167055857 /nfs/dbraw/zinc/05/58/57/167055857.db2.gz XUBWHZGLCPOUQN-YUMQZZPRSA-N 1 0 229.280 -1.650 10 0 BAAERO CC(C)NC(=O)CNC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000035661116 167057337 /nfs/dbraw/zinc/05/73/37/167057337.db2.gz XUBWHZGLCPOUQN-JGVFFNPUSA-N 1 0 229.280 -1.650 10 0 BAAERO CC(C)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000035661117 167056438 /nfs/dbraw/zinc/05/64/38/167056438.db2.gz XUBWHZGLCPOUQN-SFYZADRCSA-N 1 0 229.280 -1.650 10 0 BAAERO CC(C)NC(=O)CNC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000035661118 167057246 /nfs/dbraw/zinc/05/72/46/167057246.db2.gz XUBWHZGLCPOUQN-HTQZYQBOSA-N 1 0 229.280 -1.650 10 0 BAAERO O=C(CNC(=O)[C@@H]1C[C@H](O)C[NH2+]1)NC1CC1 ZINC000035661296 181972843 /nfs/dbraw/zinc/97/28/43/181972843.db2.gz CVTXOAMJIXPQGW-YUMQZZPRSA-N 1 0 227.264 -1.896 10 0 BAAERO O=C(Nc1cn[nH]c1)C(=O)N1CC[NH2+]CC1 ZINC000035764335 182391609 /nfs/dbraw/zinc/39/16/09/182391609.db2.gz JDBLUOLIVWKUAS-UHFFFAOYSA-N 1 0 223.236 -1.220 10 0 BAAERO C[C@@H]1COCCN1C(=O)C(=O)NCC[NH3+] ZINC000035773387 176332623 /nfs/dbraw/zinc/33/26/23/176332623.db2.gz SMFWMYDBMDCIIO-SSDOTTSWSA-N 1 0 215.253 -1.691 10 0 BAAERO C[C@H]1COCCN1C(=O)C(=O)NCC[NH3+] ZINC000035773388 177289496 /nfs/dbraw/zinc/28/94/96/177289496.db2.gz SMFWMYDBMDCIIO-ZETCQYMHSA-N 1 0 215.253 -1.691 10 0 BAAERO C[C@@H]1COCCN1S(=O)(=O)CC[NH3+] ZINC000035776216 176337445 /nfs/dbraw/zinc/33/74/45/176337445.db2.gz GJSZCJPYFPGVNW-SSDOTTSWSA-N 1 0 208.283 -1.004 10 0 BAAERO C[C@H]1COCCN1S(=O)(=O)CC[NH3+] ZINC000035776218 177293731 /nfs/dbraw/zinc/29/37/31/177293731.db2.gz GJSZCJPYFPGVNW-ZETCQYMHSA-N 1 0 208.283 -1.004 10 0 BAAERO C[C@H]1COCCN1C(=O)C(=O)N1CC[NH2+]CC1 ZINC000035778319 177289409 /nfs/dbraw/zinc/28/94/09/177289409.db2.gz BDDHEFABDJDVIY-VIFPVBQESA-N 1 0 241.291 -1.335 10 0 BAAERO C[C@@H]1CN(C(=O)C(=O)NCC[NH3+])[C@H](C)CO1 ZINC000035782491 176241749 /nfs/dbraw/zinc/24/17/49/176241749.db2.gz WYWNLKZMMKCQLJ-HTQZYQBOSA-N 1 0 229.280 -1.303 10 0 BAAERO C[C@@H]1CO[C@@H](C)CN1C(=O)C(=O)NCC[NH3+] ZINC000035782493 177211948 /nfs/dbraw/zinc/21/19/48/177211948.db2.gz WYWNLKZMMKCQLJ-SFYZADRCSA-N 1 0 229.280 -1.303 10 0 BAAERO C[C@@H]1CN(C(=O)C(=O)NCC[NH3+])[C@@H](C)CO1 ZINC000035782495 177301178 /nfs/dbraw/zinc/30/11/78/177301178.db2.gz WYWNLKZMMKCQLJ-JGVFFNPUSA-N 1 0 229.280 -1.303 10 0 BAAERO C[C@H]1CN(C(=O)C(=O)NCC[NH3+])[C@@H](C)CO1 ZINC000035782497 177211985 /nfs/dbraw/zinc/21/19/85/177211985.db2.gz WYWNLKZMMKCQLJ-YUMQZZPRSA-N 1 0 229.280 -1.303 10 0 BAAERO C[C@H](NC(=O)[C@@H]1C[C@H](O)C[NH2+]1)C(N)=O ZINC000035795205 343304488 /nfs/dbraw/zinc/30/44/88/343304488.db2.gz SPGHWWLUYDIFQO-ZLUOBGJFSA-N 1 0 201.226 -2.301 10 0 BAAERO CS(=O)(=O)NCCNC(=O)[C@H]1CCC[NH2+]C1 ZINC000035798328 398328224 /nfs/dbraw/zinc/32/82/24/398328224.db2.gz KMUDXSPFOAHBFY-QMMMGPOBSA-N 1 0 249.336 -1.349 10 0 BAAERO [NH3+]CCNC(=O)C(=O)N1CCCC[C@H]1CO ZINC000036127902 181392870 /nfs/dbraw/zinc/39/28/70/181392870.db2.gz JDZUAQNFHCAGOG-QMMMGPOBSA-N 1 0 229.280 -1.565 10 0 BAAERO [NH3+]CCNC(=O)C(=O)N1CCCC[C@@H]1CO ZINC000036127903 181392737 /nfs/dbraw/zinc/39/27/37/181392737.db2.gz JDZUAQNFHCAGOG-MRVPVSSYSA-N 1 0 229.280 -1.565 10 0 BAAERO [NH3+]CCNC(=O)C(=O)N1CCN(CCO)CC1 ZINC000036127915 181392743 /nfs/dbraw/zinc/39/27/43/181392743.db2.gz NTKNJHBFIOEGGZ-UHFFFAOYSA-N 1 0 244.295 -2.802 10 0 BAAERO [NH3+]CCNC(=O)C(=O)N1CCC[C@H](O)C1 ZINC000036127933 181392595 /nfs/dbraw/zinc/39/25/95/181392595.db2.gz IAQSRYPROAPBDB-ZETCQYMHSA-N 1 0 215.253 -1.955 10 0 BAAERO [NH3+]CCNC(=O)C(=O)N1CCC[C@@H](O)C1 ZINC000036127934 181393501 /nfs/dbraw/zinc/39/35/01/181393501.db2.gz IAQSRYPROAPBDB-SSDOTTSWSA-N 1 0 215.253 -1.955 10 0 BAAERO CC(C)N(CCO)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000036136115 188104058 /nfs/dbraw/zinc/10/40/58/188104058.db2.gz SAYOQWVZFLJZOK-IUCAKERBSA-N 1 0 216.281 -1.062 10 0 BAAERO CC(C)N(CCO)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000036136117 187249668 /nfs/dbraw/zinc/24/96/68/187249668.db2.gz SAYOQWVZFLJZOK-BDAKNGLRSA-N 1 0 216.281 -1.062 10 0 BAAERO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N(CCO)C1CC1 ZINC000036136907 182625439 /nfs/dbraw/zinc/62/54/39/182625439.db2.gz YZBJUAVYPGIGCX-BDAKNGLRSA-N 1 0 214.265 -1.308 10 0 BAAERO [NH3+]CCNC(=O)C(=O)N1CCS(=O)(=O)CC1 ZINC000036159518 181392863 /nfs/dbraw/zinc/39/28/63/181392863.db2.gz MBPCSGFWIRKYGV-UHFFFAOYSA-N 1 0 249.292 -2.682 10 0 BAAERO O=C(N1CC[NH2+]CC1)N1CCS(=O)(=O)CC1 ZINC000036161173 182082525 /nfs/dbraw/zinc/08/25/25/182082525.db2.gz QSMQBOCCCAUXBI-UHFFFAOYSA-N 1 0 247.320 -1.258 10 0 BAAERO C[NH2+]C[C@H](O)CN1CCS(=O)(=O)CC1 ZINC000036161322 173376727 /nfs/dbraw/zinc/37/67/27/173376727.db2.gz FFFGDVXKJDQTKS-QMMMGPOBSA-N 1 0 222.310 -1.703 10 0 BAAERO C[NH2+]C[C@@H](O)CN1CCS(=O)(=O)CC1 ZINC000036161323 173364674 /nfs/dbraw/zinc/36/46/74/173364674.db2.gz FFFGDVXKJDQTKS-MRVPVSSYSA-N 1 0 222.310 -1.703 10 0 BAAERO [NH3+]CCC(=O)N1CCS(=O)(=O)CC1 ZINC000036161994 181366224 /nfs/dbraw/zinc/36/62/24/181366224.db2.gz YRWSIEILQOJMAV-UHFFFAOYSA-N 1 0 206.267 -1.408 10 0 BAAERO [NH3+]CCCC(=O)N1CCS(=O)(=O)CC1 ZINC000036162700 181371383 /nfs/dbraw/zinc/37/13/83/181371383.db2.gz IWWONIISPIFCGZ-UHFFFAOYSA-N 1 0 220.294 -1.018 10 0 BAAERO C[NH2+]CC(=O)N1CCS(=O)(=O)CC1 ZINC000036162710 173327963 /nfs/dbraw/zinc/32/79/63/173327963.db2.gz GCSLGKQBFFFERQ-UHFFFAOYSA-N 1 0 206.267 -1.537 10 0 BAAERO COCCN(CCOC)C(=O)C(=O)NCC[NH3+] ZINC000036196203 174294953 /nfs/dbraw/zinc/29/49/53/174294953.db2.gz AQMCIHKHOAJZRI-UHFFFAOYSA-N 1 0 247.295 -1.817 10 0 BAAERO CCN(CC(=O)N(C)C)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000036200317 635504161 /nfs/dbraw/zinc/50/41/61/635504161.db2.gz PPTSHSUGCGLOOE-BDAKNGLRSA-N 1 0 243.307 -1.354 10 0 BAAERO CCN(CC(=O)N(C)C)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000036200319 398257432 /nfs/dbraw/zinc/25/74/32/398257432.db2.gz PPTSHSUGCGLOOE-RKDXNWHRSA-N 1 0 243.307 -1.354 10 0 BAAERO [NH3+]CCNC(=O)C(=O)N1CCC[C@H](CO)C1 ZINC000036205654 181393210 /nfs/dbraw/zinc/39/32/10/181393210.db2.gz VYMRIZUYTWBMLX-QMMMGPOBSA-N 1 0 229.280 -1.708 10 0 BAAERO [NH3+]CCNC(=O)C(=O)N1CCC[C@@H](CO)C1 ZINC000036205657 181392866 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ZINC000037470044 173650329 /nfs/dbraw/zinc/65/03/29/173650329.db2.gz RZEMUFLPGFDSJR-LURJTMIESA-N 1 0 201.226 -1.098 10 0 BAAERO CN(C(=O)Cn1cnnn1)[C@@H]1CCC[NH2+]C1 ZINC000037470111 172316490 /nfs/dbraw/zinc/31/64/90/172316490.db2.gz FFFHBQOHSPPXEO-MRVPVSSYSA-N 1 0 224.268 -1.117 10 0 BAAERO CN(C(=O)Cn1cnnn1)[C@H]1CCC[NH2+]C1 ZINC000037470112 172317081 /nfs/dbraw/zinc/31/70/81/172317081.db2.gz FFFHBQOHSPPXEO-QMMMGPOBSA-N 1 0 224.268 -1.117 10 0 BAAERO NC(=O)CN(C(N)=O)[C@H]1CCC[NH2+]C1 ZINC000037470300 181229747 /nfs/dbraw/zinc/22/97/47/181229747.db2.gz YLOZGDRNUBVDQE-LURJTMIESA-N 1 0 200.242 -1.396 10 0 BAAERO NC(=O)CN(C(N)=O)[C@@H]1CCC[NH2+]C1 ZINC000037470301 181228998 /nfs/dbraw/zinc/22/89/98/181228998.db2.gz YLOZGDRNUBVDQE-ZCFIWIBFSA-N 1 0 200.242 -1.396 10 0 BAAERO NC(=O)CN(C(N)=O)C1CC[NH2+]CC1 ZINC000037470312 181229471 /nfs/dbraw/zinc/22/94/71/181229471.db2.gz OSIZXXSKKZGMFI-UHFFFAOYSA-N 1 0 200.242 -1.396 10 0 BAAERO C[C@H]([NH3+])CC(=O)N1CCS(=O)(=O)CC1 ZINC000037476376 348619938 /nfs/dbraw/zinc/61/99/38/348619938.db2.gz YXINPOCPEHTDAL-ZETCQYMHSA-N 1 0 220.294 -1.019 10 0 BAAERO NS(=O)(=O)CCNC(=O)C1([NH3+])CCCC1 ZINC000037479512 181326497 /nfs/dbraw/zinc/32/64/97/181326497.db2.gz OEGFQMYPERQZJA-UHFFFAOYSA-N 1 0 235.309 -1.337 10 0 BAAERO [NH3+]CC(=O)NCC(=O)N1CCOCC1 ZINC000037481576 181349292 /nfs/dbraw/zinc/34/92/92/181349292.db2.gz GMPPPWBJDYFTGB-UHFFFAOYSA-N 1 0 201.226 -2.080 10 0 BAAERO C[C@H]1CN(C(=O)CNC(=O)C[NH3+])C[C@H](C)O1 ZINC000037481638 177216910 /nfs/dbraw/zinc/21/69/10/177216910.db2.gz YFCHVUKHTSYPOJ-YUMQZZPRSA-N 1 0 229.280 -1.303 10 0 BAAERO C[C@@H]1CN(C(=O)CNC(=O)C[NH3+])C[C@@H](C)O1 ZINC000037481639 176246531 /nfs/dbraw/zinc/24/65/31/176246531.db2.gz YFCHVUKHTSYPOJ-HTQZYQBOSA-N 1 0 229.280 -1.303 10 0 BAAERO C[C@@H]1CN(C(=O)CNC(=O)C[NH3+])CCO1 ZINC000037481658 176246361 /nfs/dbraw/zinc/24/63/61/176246361.db2.gz AVDHDLPSWOSYPB-SSDOTTSWSA-N 1 0 215.253 -1.691 10 0 BAAERO C[C@H]1CN(C(=O)CNC(=O)C[NH3+])CCO1 ZINC000037481659 177216949 /nfs/dbraw/zinc/21/69/49/177216949.db2.gz AVDHDLPSWOSYPB-ZETCQYMHSA-N 1 0 215.253 -1.691 10 0 BAAERO [NH3+]CC(=O)NCC(=O)NC1CCC(O)CC1 ZINC000037481675 181352242 /nfs/dbraw/zinc/35/22/42/181352242.db2.gz VHHNOSYGXUAEOC-UHFFFAOYSA-N 1 0 229.280 -1.519 10 0 BAAERO [NH3+]CC(=O)NCC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000037481719 181351579 /nfs/dbraw/zinc/35/15/79/181351579.db2.gz RHAZATQYFLQZEQ-ZCFIWIBFSA-N 1 0 249.292 -2.635 10 0 BAAERO [NH3+]CC(=O)NCC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000037481720 181351572 /nfs/dbraw/zinc/35/15/72/181351572.db2.gz RHAZATQYFLQZEQ-LURJTMIESA-N 1 0 249.292 -2.635 10 0 BAAERO [NH3+]CC(=O)NCC(=O)N1CCC(O)CC1 ZINC000037481795 181350481 /nfs/dbraw/zinc/35/04/81/181350481.db2.gz XIEMWLAVNQRPJH-UHFFFAOYSA-N 1 0 215.253 -1.955 10 0 BAAERO [NH3+]CC(=O)NCC(=O)N1CCNC(=O)C1 ZINC000037481811 181349516 /nfs/dbraw/zinc/34/95/16/181349516.db2.gz RADTUVXPEJFAQY-UHFFFAOYSA-N 1 0 214.225 -2.980 10 0 BAAERO NC(=O)[C@H]1CCCN1C(=O)CNC(=O)C[NH3+] ZINC000037481878 181349922 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249.336 -1.254 10 0 BAAERO CN1CCN(S(=O)(=O)CCC[NH3+])CC1 ZINC000037719349 173093215 /nfs/dbraw/zinc/09/32/15/173093215.db2.gz ZTHBFMCQMZPAFW-UHFFFAOYSA-N 1 0 221.326 -1.088 10 0 BAAERO [NH3+]CCCS(=O)(=O)N1CCNC(=O)C1 ZINC000037719372 181384303 /nfs/dbraw/zinc/38/43/03/181384303.db2.gz LPBCLHWFFFPWSC-UHFFFAOYSA-N 1 0 221.282 -1.903 10 0 BAAERO [NH3+][C@@H]1C[C@H]1NS(=O)(=O)c1cn[nH]c1 ZINC000037745134 181600549 /nfs/dbraw/zinc/60/05/49/181600549.db2.gz LTLWYAZKDBDGDK-PHDIDXHHSA-N 1 0 202.239 -1.212 10 0 BAAERO CN(C)C(=O)CCNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000037751337 172359658 /nfs/dbraw/zinc/35/96/58/172359658.db2.gz DSIRMWNNBXBEAF-YUMQZZPRSA-N 1 0 229.280 -1.696 10 0 BAAERO CN(C)C(=O)CCNC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037751338 172359084 /nfs/dbraw/zinc/35/90/84/172359084.db2.gz DSIRMWNNBXBEAF-JGVFFNPUSA-N 1 0 229.280 -1.696 10 0 BAAERO CN(C)C(=O)CCNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000037751339 172359107 /nfs/dbraw/zinc/35/91/07/172359107.db2.gz DSIRMWNNBXBEAF-SFYZADRCSA-N 1 0 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242.279 -2.072 10 0 BAAERO NC(=O)[C@H]1CCCCN1C(=O)CNC(=O)C[NH3+] ZINC000037799459 181349880 /nfs/dbraw/zinc/34/98/80/181349880.db2.gz CBOCOCBINYYMOS-SSDOTTSWSA-N 1 0 242.279 -2.072 10 0 BAAERO CCNC(=O)CN(CC)C(=O)CNC(=O)C[NH3+] ZINC000037800344 170056688 /nfs/dbraw/zinc/05/66/88/170056688.db2.gz LIZVMARUZZKWGW-UHFFFAOYSA-N 1 0 244.295 -1.954 10 0 BAAERO CC(C)NC(=O)CN(C)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000037801330 167047025 /nfs/dbraw/zinc/04/70/25/167047025.db2.gz AOTCMBXJWOPUHY-IUCAKERBSA-N 1 0 243.307 -1.308 10 0 BAAERO CC(C)NC(=O)CN(C)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037801331 167045601 /nfs/dbraw/zinc/04/56/01/167045601.db2.gz AOTCMBXJWOPUHY-DTWKUNHWSA-N 1 0 243.307 -1.308 10 0 BAAERO CC(C)NC(=O)CN(C)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000037801332 167046617 /nfs/dbraw/zinc/04/66/17/167046617.db2.gz AOTCMBXJWOPUHY-BDAKNGLRSA-N 1 0 243.307 -1.308 10 0 BAAERO CC(C)NC(=O)CN(C)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000037801333 167045488 /nfs/dbraw/zinc/04/54/88/167045488.db2.gz AOTCMBXJWOPUHY-RKDXNWHRSA-N 1 0 243.307 -1.308 10 0 BAAERO CC(C)NC(=O)CN(C)C(=O)CNC(=O)C[NH3+] ZINC000037801359 167046741 /nfs/dbraw/zinc/04/67/41/167046741.db2.gz ZTOJNRVFGAQAEG-UHFFFAOYSA-N 1 0 244.295 -1.956 10 0 BAAERO [NH3+]CC(=O)N1CCC[C@@H]1C(=O)N1CCOCC1 ZINC000037803472 181348926 /nfs/dbraw/zinc/34/89/26/181348926.db2.gz YOIAESONOXBYSK-SECBINFHSA-N 1 0 241.291 -1.205 10 0 BAAERO [NH3+]CC(=O)N1CCC[C@H]1C(=O)N1CCOCC1 ZINC000037803473 181349767 /nfs/dbraw/zinc/34/97/67/181349767.db2.gz YOIAESONOXBYSK-VIFPVBQESA-N 1 0 241.291 -1.205 10 0 BAAERO CS(=O)(=O)NC1CCN(C(=O)CC[NH3+])CC1 ZINC000037805712 175428500 /nfs/dbraw/zinc/42/85/00/175428500.db2.gz FLWRBRLMFVAUFK-UHFFFAOYSA-N 1 0 249.336 -1.125 10 0 BAAERO C[NH2+]CC(=O)N1CCC(NS(C)(=O)=O)CC1 ZINC000037805729 173325906 /nfs/dbraw/zinc/32/59/06/173325906.db2.gz AAYZGVHRUQFUBA-UHFFFAOYSA-N 1 0 249.336 -1.254 10 0 BAAERO CCN(CCO)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037809376 169850699 /nfs/dbraw/zinc/85/06/99/169850699.db2.gz 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/nfs/dbraw/zinc/32/00/57/174320057.db2.gz AELZLXYHGJIVSK-VIFPVBQESA-N 1 0 243.307 -1.041 10 0 BAAERO COCCNC(=O)CN(C)C(=O)[C@H]1CCC[NH2+]1 ZINC000037818104 174320243 /nfs/dbraw/zinc/32/02/43/174320243.db2.gz AELZLXYHGJIVSK-SECBINFHSA-N 1 0 243.307 -1.041 10 0 BAAERO COCCNC(=O)CN(C)C(=O)C[NH2+]C1CC1 ZINC000037818156 174320898 /nfs/dbraw/zinc/32/08/98/174320898.db2.gz UXAYKAXZPNNNFY-UHFFFAOYSA-N 1 0 243.307 -1.041 10 0 BAAERO [NH3+]CC(=O)N1CCC2(CC1)NC(=O)NC2=O ZINC000037818271 181348307 /nfs/dbraw/zinc/34/83/07/181348307.db2.gz NXPXQXCUFKOKOU-UHFFFAOYSA-N 1 0 226.236 -1.854 10 0 BAAERO [NH3+]CCC(=O)N1CCC2(CC1)NC(=O)NC2=O ZINC000037818278 181366266 /nfs/dbraw/zinc/36/62/66/181366266.db2.gz ZXORWXRCOWBJSS-UHFFFAOYSA-N 1 0 240.263 -1.464 10 0 BAAERO C[NH2+]CC(=O)N1CCC2(CC1)NC(=O)NC2=O ZINC000037818289 173326259 /nfs/dbraw/zinc/32/62/59/173326259.db2.gz LMLSCNRBSOIGQR-UHFFFAOYSA-N 1 0 240.263 -1.594 10 0 BAAERO CN(C)C(=O)CN1CCCN(C(=O)C[NH3+])CC1 ZINC000037819269 172366133 /nfs/dbraw/zinc/36/61/33/172366133.db2.gz CPSRXHLLMBCTOJ-UHFFFAOYSA-N 1 0 242.323 -1.432 10 0 BAAERO NC(=O)NC[C@H]1CCCN(C(=O)C[NH3+])C1 ZINC000037820867 181350655 /nfs/dbraw/zinc/35/06/55/181350655.db2.gz LTCQRPCBFFBHAU-SSDOTTSWSA-N 1 0 214.269 -1.148 10 0 BAAERO NC(=O)NC[C@@H]1CCCN(C(=O)C[NH3+])C1 ZINC000037820868 181347172 /nfs/dbraw/zinc/34/71/72/181347172.db2.gz LTCQRPCBFFBHAU-ZETCQYMHSA-N 1 0 214.269 -1.148 10 0 BAAERO CCNC(=O)CN(C)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000037821886 170054549 /nfs/dbraw/zinc/05/45/49/170054549.db2.gz UKNFOHUQTOWLSG-YUMQZZPRSA-N 1 0 229.280 -1.696 10 0 BAAERO CCNC(=O)CN(C)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037821887 170053975 /nfs/dbraw/zinc/05/39/75/170053975.db2.gz UKNFOHUQTOWLSG-JGVFFNPUSA-N 1 0 229.280 -1.696 10 0 BAAERO CCNC(=O)CN(C)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000037821888 170054477 /nfs/dbraw/zinc/05/44/77/170054477.db2.gz UKNFOHUQTOWLSG-SFYZADRCSA-N 1 0 229.280 -1.696 10 0 BAAERO CCNC(=O)CN(C)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000037821889 170054136 /nfs/dbraw/zinc/05/41/36/170054136.db2.gz UKNFOHUQTOWLSG-HTQZYQBOSA-N 1 0 229.280 -1.696 10 0 BAAERO NC(=O)CN1CCCN(C(=O)C[NH3+])CC1 ZINC000037823664 181347723 /nfs/dbraw/zinc/34/77/23/181347723.db2.gz MAHOYJCSMZGRJQ-UHFFFAOYSA-N 1 0 214.269 -2.035 10 0 BAAERO NC(=O)CN1CCCN(C(=O)CC[NH3+])CC1 ZINC000037823672 181367080 /nfs/dbraw/zinc/36/70/80/181367080.db2.gz PKRYSOAJNMEBOQ-UHFFFAOYSA-N 1 0 228.296 -1.645 10 0 BAAERO NC(=O)CN1CCCN(C(=O)CCC[NH3+])CC1 ZINC000037823686 181371711 /nfs/dbraw/zinc/37/17/11/181371711.db2.gz RSPJDNZNAUVFLM-UHFFFAOYSA-N 1 0 242.323 -1.255 10 0 BAAERO C[NH2+]CC(=O)N1CCCN(CC(N)=O)CC1 ZINC000037823689 173325918 /nfs/dbraw/zinc/32/59/18/173325918.db2.gz UCTSMAMUUNRADZ-UHFFFAOYSA-N 1 0 228.296 -1.775 10 0 BAAERO NC(=O)[C@H]1C[C@@H](O)CN1C(=O)C1CC[NH2+]CC1 ZINC000037824534 181284741 /nfs/dbraw/zinc/28/47/41/181284741.db2.gz MURLSFYCUNVPQR-RKDXNWHRSA-N 1 0 241.291 -1.567 10 0 BAAERO NC(=O)[C@H]1C[C@H](O)CN1C(=O)C1CC[NH2+]CC1 ZINC000037824535 181285162 /nfs/dbraw/zinc/28/51/62/181285162.db2.gz MURLSFYCUNVPQR-DTWKUNHWSA-N 1 0 241.291 -1.567 10 0 BAAERO NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C1CC[NH2+]CC1 ZINC000037824536 181273987 /nfs/dbraw/zinc/27/39/87/181273987.db2.gz MURLSFYCUNVPQR-BDAKNGLRSA-N 1 0 241.291 -1.567 10 0 BAAERO NC(=O)[C@@H]1C[C@H](O)CN1C(=O)C1CC[NH2+]CC1 ZINC000037824537 181273429 /nfs/dbraw/zinc/27/34/29/181273429.db2.gz MURLSFYCUNVPQR-IUCAKERBSA-N 1 0 241.291 -1.567 10 0 BAAERO NC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCCCC[NH3+] ZINC000037824578 181374445 /nfs/dbraw/zinc/37/44/45/181374445.db2.gz CZPCBWDYJQLAGT-IUCAKERBSA-N 1 0 243.307 -1.047 10 0 BAAERO NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCCC[NH3+] ZINC000037824579 181373879 /nfs/dbraw/zinc/37/38/79/181373879.db2.gz CZPCBWDYJQLAGT-BDAKNGLRSA-N 1 0 243.307 -1.047 10 0 BAAERO NC(=O)[C@H]1C[C@H](O)CN1C(=O)CCCCC[NH3+] ZINC000037824580 181374413 /nfs/dbraw/zinc/37/44/13/181374413.db2.gz CZPCBWDYJQLAGT-DTWKUNHWSA-N 1 0 243.307 -1.047 10 0 BAAERO NC(=O)[C@H]1C[C@@H](O)CN1C(=O)CCCCC[NH3+] ZINC000037824581 181374159 /nfs/dbraw/zinc/37/41/59/181374159.db2.gz CZPCBWDYJQLAGT-RKDXNWHRSA-N 1 0 243.307 -1.047 10 0 BAAERO CC[C@H](C)[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@@H]1C(N)=O ZINC000037824623 171394607 /nfs/dbraw/zinc/39/46/07/171394607.db2.gz VDOFVFKBHZSBAX-KDXUFGMBSA-N 1 0 243.307 -1.193 10 0 BAAERO CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C[NH3+] ZINC000037826763 173298128 /nfs/dbraw/zinc/29/81/28/173298128.db2.gz SKWPEJCIWTVYDH-ZETCQYMHSA-N 1 0 242.279 -2.202 10 0 BAAERO CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)C[NH3+] ZINC000037826764 173306832 /nfs/dbraw/zinc/30/68/32/173306832.db2.gz SKWPEJCIWTVYDH-SSDOTTSWSA-N 1 0 242.279 -2.202 10 0 BAAERO OC[C@@H](O)C[NH2+]CCN1CCOCC1 ZINC000037852207 183111953 /nfs/dbraw/zinc/11/19/53/183111953.db2.gz WFLGIYBTFCFCOW-VIFPVBQESA-N 1 0 204.270 -1.739 10 0 BAAERO O=S1(=O)CC[C@H]([NH2+][C@@H]2COC[C@@H]2O)C1 ZINC000037873898 350289823 /nfs/dbraw/zinc/28/98/23/350289823.db2.gz OVLPGUATOVSPGQ-RNJXMRFFSA-N 1 0 221.278 -1.477 10 0 BAAERO O=S1(=O)CC[C@H]([NH2+][C@H]2COC[C@@H]2O)C1 ZINC000037873900 350289675 /nfs/dbraw/zinc/28/96/75/350289675.db2.gz OVLPGUATOVSPGQ-FXQIFTODSA-N 1 0 221.278 -1.477 10 0 BAAERO O[C@H]1COC[C@H]1[NH2+]CCN1CCOCC1 ZINC000037880938 183246333 /nfs/dbraw/zinc/24/63/33/183246333.db2.gz AXFYPHFNIFLONY-ZJUUUORDSA-N 1 0 216.281 -1.332 10 0 BAAERO O[C@H]1COC[C@@H]1[NH2+]CCN1CCOCC1 ZINC000037880939 183246499 /nfs/dbraw/zinc/24/64/99/183246499.db2.gz AXFYPHFNIFLONY-UWVGGRQHSA-N 1 0 216.281 -1.332 10 0 BAAERO O[C@@H]1COC[C@H]1[NH2+]CCN1CCOCC1 ZINC000037880940 183210240 /nfs/dbraw/zinc/21/02/40/183210240.db2.gz AXFYPHFNIFLONY-NXEZZACHSA-N 1 0 216.281 -1.332 10 0 BAAERO O[C@@H]1COC[C@@H]1[NH2+]CCN1CCOCC1 ZINC000037880941 183209993 /nfs/dbraw/zinc/20/99/93/183209993.db2.gz AXFYPHFNIFLONY-VHSXEESVSA-N 1 0 216.281 -1.332 10 0 BAAERO CC(C)NC(=O)C[NH2+][C@@H]1COC[C@@H]1O ZINC000037892483 167060678 /nfs/dbraw/zinc/06/06/78/167060678.db2.gz SXVVHNWAJNXBTA-SFYZADRCSA-N 1 0 202.254 -1.140 10 0 BAAERO CC(C)NC(=O)C[NH2+][C@H]1COC[C@@H]1O ZINC000037892484 167060650 /nfs/dbraw/zinc/06/06/50/167060650.db2.gz SXVVHNWAJNXBTA-YUMQZZPRSA-N 1 0 202.254 -1.140 10 0 BAAERO CC(C)NC(=O)C[NH2+][C@@H]1COC[C@H]1O ZINC000037892485 167062093 /nfs/dbraw/zinc/06/20/93/167062093.db2.gz SXVVHNWAJNXBTA-HTQZYQBOSA-N 1 0 202.254 -1.140 10 0 BAAERO CC(C)NC(=O)C[NH2+][C@H]1COC[C@H]1O ZINC000037892486 167061998 /nfs/dbraw/zinc/06/19/98/167061998.db2.gz SXVVHNWAJNXBTA-JGVFFNPUSA-N 1 0 202.254 -1.140 10 0 BAAERO NC(=O)CCC[NH2+]C[C@@H](O)CN1CCOCC1 ZINC000037894477 181223384 /nfs/dbraw/zinc/22/33/84/181223384.db2.gz LEMLTFRWXFSLRS-SNVBAGLBSA-N 1 0 245.323 -1.465 10 0 BAAERO NC(=O)CCC[NH2+]C[C@H](O)CN1CCOCC1 ZINC000037894478 181222653 /nfs/dbraw/zinc/22/26/53/181222653.db2.gz LEMLTFRWXFSLRS-JTQLQIEISA-N 1 0 245.323 -1.465 10 0 BAAERO [NH3+]CCNC(=O)C[C@@H]1CCS(=O)(=O)C1 ZINC000037902397 181394112 /nfs/dbraw/zinc/39/41/12/181394112.db2.gz WAPOFTVPYRDKHK-ZETCQYMHSA-N 1 0 220.294 -1.114 10 0 BAAERO [NH3+]CCNC(=O)C[C@H]1CCS(=O)(=O)C1 ZINC000037902398 181394621 /nfs/dbraw/zinc/39/46/21/181394621.db2.gz WAPOFTVPYRDKHK-SSDOTTSWSA-N 1 0 220.294 -1.114 10 0 BAAERO [NH3+]CCNC(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000037902503 181395287 /nfs/dbraw/zinc/39/52/87/181395287.db2.gz LCCKODBNVVEQKP-ZCFIWIBFSA-N 1 0 206.267 -1.504 10 0 BAAERO [NH3+]CCNC(=O)[C@H]1CCS(=O)(=O)C1 ZINC000037902504 181395691 /nfs/dbraw/zinc/39/56/91/181395691.db2.gz LCCKODBNVVEQKP-LURJTMIESA-N 1 0 206.267 -1.504 10 0 BAAERO O=C(NCc1nc[nH]n1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000037920110 182272094 /nfs/dbraw/zinc/27/20/94/182272094.db2.gz DUUHRCYTOKQSKR-WDSKDSINSA-N 1 0 211.225 -1.856 10 0 BAAERO O=C(NCc1nc[nH]n1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037920111 182271967 /nfs/dbraw/zinc/27/19/67/182271967.db2.gz DUUHRCYTOKQSKR-NTSWFWBYSA-N 1 0 211.225 -1.856 10 0 BAAERO O=C(NCc1nc[nH]n1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000037920112 182272142 /nfs/dbraw/zinc/27/21/42/182272142.db2.gz DUUHRCYTOKQSKR-RITPCOANSA-N 1 0 211.225 -1.856 10 0 BAAERO O=C(NCc1nc[nH]n1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000037920113 182272737 /nfs/dbraw/zinc/27/27/37/182272737.db2.gz DUUHRCYTOKQSKR-PHDIDXHHSA-N 1 0 211.225 -1.856 10 0 BAAERO NC(=O)[C@H]([C@@H]1CCOC1)N1CC[NH2+]CC1 ZINC000037945664 181278399 /nfs/dbraw/zinc/27/83/99/181278399.db2.gz WOWBTZOQMFOKDG-BDAKNGLRSA-N 1 0 213.281 -1.218 10 0 BAAERO NC(=O)[C@H]([C@H]1CCOC1)N1CC[NH2+]CC1 ZINC000037945665 181278085 /nfs/dbraw/zinc/27/80/85/181278085.db2.gz WOWBTZOQMFOKDG-IUCAKERBSA-N 1 0 213.281 -1.218 10 0 BAAERO NC(=O)[C@@H]([C@@H]1CCOC1)N1CC[NH2+]CC1 ZINC000037945666 181266238 /nfs/dbraw/zinc/26/62/38/181266238.db2.gz WOWBTZOQMFOKDG-RKDXNWHRSA-N 1 0 213.281 -1.218 10 0 BAAERO NC(=O)[C@@H]([C@H]1CCOC1)N1CC[NH2+]CC1 ZINC000037945667 181265984 /nfs/dbraw/zinc/26/59/84/181265984.db2.gz WOWBTZOQMFOKDG-DTWKUNHWSA-N 1 0 213.281 -1.218 10 0 BAAERO NC(=O)C1(N2CC[NH2+]CC2)CCOCC1 ZINC000037945821 181214667 /nfs/dbraw/zinc/21/46/67/181214667.db2.gz MLMVDARPIADZDP-UHFFFAOYSA-N 1 0 213.281 -1.074 10 0 BAAERO NC(=O)CC[NH2+]C[C@@H]1CCS(=O)(=O)C1 ZINC000037982407 181225646 /nfs/dbraw/zinc/22/56/46/181225646.db2.gz OGIYMUXDSOIAFW-ZETCQYMHSA-N 1 0 220.294 -1.114 10 0 BAAERO NC(=O)CC[NH2+]C[C@H]1CCS(=O)(=O)C1 ZINC000037982408 181225321 /nfs/dbraw/zinc/22/53/21/181225321.db2.gz OGIYMUXDSOIAFW-SSDOTTSWSA-N 1 0 220.294 -1.114 10 0 BAAERO NC(=O)[C@@H]1CCCCN1C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000037996494 181267515 /nfs/dbraw/zinc/26/75/15/181267515.db2.gz QQXLRZVKJOSHCF-CIUDSAMLSA-N 1 0 241.291 -1.424 10 0 BAAERO NC(=O)NC(=O)C[NH2+]C[C@@H]1CCS(=O)(=O)C1 ZINC000037999690 181254408 /nfs/dbraw/zinc/25/44/08/181254408.db2.gz ILAPFMZRASRZQG-LURJTMIESA-N 1 0 249.292 -1.794 10 0 BAAERO NC(=O)NC(=O)C[NH2+]C[C@H]1CCS(=O)(=O)C1 ZINC000037999691 181254873 /nfs/dbraw/zinc/25/48/73/181254873.db2.gz ILAPFMZRASRZQG-ZCFIWIBFSA-N 1 0 249.292 -1.794 10 0 BAAERO O=C(C[NH2+]C[C@@H]1COCCO1)N1CCOCC1 ZINC000037999920 181978536 /nfs/dbraw/zinc/97/85/36/181978536.db2.gz YBFZDWKOSVNOBF-SNVBAGLBSA-N 1 0 244.291 -1.150 10 0 BAAERO NC(=O)NC(=O)C[NH2+]C[C@@H]1COCCO1 ZINC000037999958 181253947 /nfs/dbraw/zinc/25/39/47/181253947.db2.gz OBECRRLTQYCKJE-ZCFIWIBFSA-N 1 0 217.225 -1.814 10 0 BAAERO NC(=O)NC(=O)C[NH2+]C[C@H]1COCCO1 ZINC000037999959 181255050 /nfs/dbraw/zinc/25/50/50/181255050.db2.gz OBECRRLTQYCKJE-LURJTMIESA-N 1 0 217.225 -1.814 10 0 BAAERO [NH3+]CC(=O)NCC(=O)NCc1cn[nH]c1 ZINC000038006613 181352311 /nfs/dbraw/zinc/35/23/11/181352311.db2.gz QQJARHMQJLCZHX-UHFFFAOYSA-N 1 0 211.225 -1.899 10 0 BAAERO O=C(NCc1cn[nH]c1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000038006642 182269746 /nfs/dbraw/zinc/26/97/46/182269746.db2.gz PRNPYKKBKGCKIH-YUMQZZPRSA-N 1 0 210.237 -1.251 10 0 BAAERO O=C(NCc1cn[nH]c1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000038006643 182271099 /nfs/dbraw/zinc/27/10/99/182271099.db2.gz PRNPYKKBKGCKIH-JGVFFNPUSA-N 1 0 210.237 -1.251 10 0 BAAERO O=C(NCc1cn[nH]c1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000038006644 182270802 /nfs/dbraw/zinc/27/08/02/182270802.db2.gz PRNPYKKBKGCKIH-SFYZADRCSA-N 1 0 210.237 -1.251 10 0 BAAERO O=C(NCc1cn[nH]c1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000038006645 182270360 /nfs/dbraw/zinc/27/03/60/182270360.db2.gz PRNPYKKBKGCKIH-HTQZYQBOSA-N 1 0 210.237 -1.251 10 0 BAAERO Cc1n[nH]cc1CNC(=O)CNC(=O)C[NH3+] ZINC000038012102 179851145 /nfs/dbraw/zinc/85/11/45/179851145.db2.gz ZSNFNTHYWHZQCH-UHFFFAOYSA-N 1 0 225.252 -1.591 10 0 BAAERO CC(=O)NCCN(C)CC(=O)N1CC[NH2+]CC1 ZINC000038031327 188117347 /nfs/dbraw/zinc/11/73/47/188117347.db2.gz DGZLKNUPAYJOIF-UHFFFAOYSA-N 1 0 242.323 -1.514 10 0 BAAERO COC(=O)CCN(C)CC(=O)N1CC[NH2+]CC1 ZINC000038031528 358103351 /nfs/dbraw/zinc/10/33/51/358103351.db2.gz KQDDNTWYXMPZPG-UHFFFAOYSA-N 1 0 243.307 -1.087 10 0 BAAERO CNC(=O)[C@H](C)N(C)CC(=O)N1CC[NH2+]CC1 ZINC000038031569 173301921 /nfs/dbraw/zinc/30/19/21/173301921.db2.gz NPUKNCMKXODYKK-VIFPVBQESA-N 1 0 242.323 -1.516 10 0 BAAERO CNC(=O)[C@@H](C)N(C)CC(=O)N1CC[NH2+]CC1 ZINC000038031570 173294529 /nfs/dbraw/zinc/29/45/29/173294529.db2.gz NPUKNCMKXODYKK-SECBINFHSA-N 1 0 242.323 -1.516 10 0 BAAERO Cc1noc(CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)n1 ZINC000038035039 180487969 /nfs/dbraw/zinc/48/79/69/180487969.db2.gz RDUVKOYJNLMXRX-BQBZGAKWSA-N 1 0 226.236 -1.283 10 0 BAAERO Cc1nccc(CNC(=O)CNC(=O)C[NH3+])n1 ZINC000038038143 188116877 /nfs/dbraw/zinc/11/68/77/188116877.db2.gz YDIFMVOFVBDPHF-UHFFFAOYSA-N 1 0 237.263 -1.524 10 0 BAAERO C[NH+](C)CCCNC(=O)Cn1cnc(N)n1 ZINC000038038450 172438065 /nfs/dbraw/zinc/43/80/65/172438065.db2.gz NVWJQEHJATZGIQ-UHFFFAOYSA-N 1 0 226.284 -1.072 10 0 BAAERO C[N@@H+]1CC[C@H](CNC(=O)Cn2cnc(N)n2)C1 ZINC000038038860 173144628 /nfs/dbraw/zinc/14/46/28/173144628.db2.gz RQUZQHNQSAJBFU-MRVPVSSYSA-N 1 0 238.295 -1.072 10 0 BAAERO C[N@@H+]1CC[C@@H](CNC(=O)Cn2cnc(N)n2)C1 ZINC000038038861 173115412 /nfs/dbraw/zinc/11/54/12/173115412.db2.gz RQUZQHNQSAJBFU-QMMMGPOBSA-N 1 0 238.295 -1.072 10 0 BAAERO CC[NH2+]CCCNc1nn(C)c(=O)n(C)c1=O ZINC000038043503 170112368 /nfs/dbraw/zinc/11/23/68/170112368.db2.gz JERGHNKTTUTHFV-UHFFFAOYSA-N 1 0 241.295 -1.110 10 0 BAAERO C[NH2+]CC(=O)NCCCS(C)(=O)=O ZINC000038048256 173329582 /nfs/dbraw/zinc/32/95/82/173329582.db2.gz PRDWTAZSAGVQHE-UHFFFAOYSA-N 1 0 208.283 -1.243 10 0 BAAERO CNC(=O)C[NH2+]CCCS(C)(=O)=O ZINC000038048297 173276944 /nfs/dbraw/zinc/27/69/44/173276944.db2.gz AKRWSHMSAOTDKC-UHFFFAOYSA-N 1 0 208.283 -1.243 10 0 BAAERO CNC(=O)NC(=O)[C@H](C)[NH2+]C[C@@H]1COCCO1 ZINC000038061780 173288538 /nfs/dbraw/zinc/28/85/38/173288538.db2.gz YYSOSWPYOROMOM-JGVFFNPUSA-N 1 0 245.279 -1.165 10 0 BAAERO CNC(=O)NC(=O)[C@@H](C)[NH2+]C[C@@H]1COCCO1 ZINC000038061781 173288349 /nfs/dbraw/zinc/28/83/49/173288349.db2.gz YYSOSWPYOROMOM-HTQZYQBOSA-N 1 0 245.279 -1.165 10 0 BAAERO CNC(=O)NC(=O)[C@H](C)[NH2+]C[C@H]1COCCO1 ZINC000038061782 173288641 /nfs/dbraw/zinc/28/86/41/173288641.db2.gz YYSOSWPYOROMOM-YUMQZZPRSA-N 1 0 245.279 -1.165 10 0 BAAERO CNC(=O)NC(=O)[C@@H](C)[NH2+]C[C@H]1COCCO1 ZINC000038061783 173288394 /nfs/dbraw/zinc/28/83/94/173288394.db2.gz YYSOSWPYOROMOM-SFYZADRCSA-N 1 0 245.279 -1.165 10 0 BAAERO [NH3+][C@@H]1CC(=O)N(C[C@@H]2COCCO2)C1 ZINC000038062975 350301042 /nfs/dbraw/zinc/30/10/42/350301042.db2.gz XXJDAMNMOPYFHC-HTQZYQBOSA-N 1 0 200.238 -1.039 10 0 BAAERO [NH3+][C@@H]1CC(=O)N(C[C@H]2COCCO2)C1 ZINC000038062976 350300982 /nfs/dbraw/zinc/30/09/82/350300982.db2.gz XXJDAMNMOPYFHC-SFYZADRCSA-N 1 0 200.238 -1.039 10 0 BAAERO [NH3+][C@H]1CC(=O)N(C[C@@H]2COCCO2)C1 ZINC000038062977 350300943 /nfs/dbraw/zinc/30/09/43/350300943.db2.gz XXJDAMNMOPYFHC-JGVFFNPUSA-N 1 0 200.238 -1.039 10 0 BAAERO [NH3+][C@H]1CC(=O)N(C[C@H]2COCCO2)C1 ZINC000038062978 350301138 /nfs/dbraw/zinc/30/11/38/350301138.db2.gz XXJDAMNMOPYFHC-YUMQZZPRSA-N 1 0 200.238 -1.039 10 0 BAAERO [NH3+]CC(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000038083680 181351428 /nfs/dbraw/zinc/35/14/28/181351428.db2.gz QJKLEIQLYKNRRJ-LURJTMIESA-N 1 0 206.267 -1.504 10 0 BAAERO [NH3+]CC(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000038083681 181353018 /nfs/dbraw/zinc/35/30/18/181353018.db2.gz QJKLEIQLYKNRRJ-ZCFIWIBFSA-N 1 0 206.267 -1.504 10 0 BAAERO [NH3+]CCC(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000038083692 181367828 /nfs/dbraw/zinc/36/78/28/181367828.db2.gz SEJXUQXLRYZPQX-ZETCQYMHSA-N 1 0 220.294 -1.114 10 0 BAAERO [NH3+]CCC(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000038083693 181368127 /nfs/dbraw/zinc/36/81/27/181368127.db2.gz SEJXUQXLRYZPQX-SSDOTTSWSA-N 1 0 220.294 -1.114 10 0 BAAERO C[NH2+]CC(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000038083714 173330695 /nfs/dbraw/zinc/33/06/95/173330695.db2.gz ARPWWYMWRNKRAL-ZETCQYMHSA-N 1 0 220.294 -1.243 10 0 BAAERO C[NH2+]CC(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000038083715 173331033 /nfs/dbraw/zinc/33/10/33/173331033.db2.gz ARPWWYMWRNKRAL-SSDOTTSWSA-N 1 0 220.294 -1.243 10 0 BAAERO CNC(=O)C[NH2+]C[C@@H]1CCS(=O)(=O)C1 ZINC000038084108 173277057 /nfs/dbraw/zinc/27/70/57/173277057.db2.gz FEZVCDLAWPUQTN-ZETCQYMHSA-N 1 0 220.294 -1.243 10 0 BAAERO CNC(=O)C[NH2+]C[C@H]1CCS(=O)(=O)C1 ZINC000038084109 173276866 /nfs/dbraw/zinc/27/68/66/173276866.db2.gz FEZVCDLAWPUQTN-SSDOTTSWSA-N 1 0 220.294 -1.243 10 0 BAAERO [NH3+]CCN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000038084717 181391394 /nfs/dbraw/zinc/39/13/94/181391394.db2.gz YSKICTSZXDVYRQ-SNVBAGLBSA-N 1 0 247.364 -1.250 10 0 BAAERO [NH3+]CCN1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000038084718 181392411 /nfs/dbraw/zinc/39/24/11/181392411.db2.gz YSKICTSZXDVYRQ-JTQLQIEISA-N 1 0 247.364 -1.250 10 0 BAAERO NC(=O)NC(=O)C[NH2+]C1CCC(C(N)=O)CC1 ZINC000038092060 181255014 /nfs/dbraw/zinc/25/50/14/181255014.db2.gz FOQGLCUVVSFWPR-UHFFFAOYSA-N 1 0 242.279 -1.185 10 0 BAAERO NC(=O)NC(=O)C[NH2+]C[C@@H]1CCOC1 ZINC000038094083 181254884 /nfs/dbraw/zinc/25/48/84/181254884.db2.gz KQCLFNYRDLEQSS-LURJTMIESA-N 1 0 201.226 -1.193 10 0 BAAERO NC(=O)NC(=O)C[NH2+]C[C@H]1CCOC1 ZINC000038094084 181254132 /nfs/dbraw/zinc/25/41/32/181254132.db2.gz KQCLFNYRDLEQSS-ZCFIWIBFSA-N 1 0 201.226 -1.193 10 0 BAAERO CCCN(CC(=O)NC)C(=O)CNC(=O)C[NH3+] ZINC000038100994 169093865 /nfs/dbraw/zinc/09/38/65/169093865.db2.gz OPJCFSHUGTXKGQ-UHFFFAOYSA-N 1 0 244.295 -1.954 10 0 BAAERO CCCN(CC(=O)NC)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000038101053 169095428 /nfs/dbraw/zinc/09/54/28/169095428.db2.gz CKDJNOJCZHHFQN-IUCAKERBSA-N 1 0 243.307 -1.306 10 0 BAAERO CCCN(CC(=O)NC)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000038101054 169095216 /nfs/dbraw/zinc/09/52/16/169095216.db2.gz CKDJNOJCZHHFQN-DTWKUNHWSA-N 1 0 243.307 -1.306 10 0 BAAERO CCCN(CC(=O)NC)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000038101055 169094419 /nfs/dbraw/zinc/09/44/19/169094419.db2.gz CKDJNOJCZHHFQN-BDAKNGLRSA-N 1 0 243.307 -1.306 10 0 BAAERO CCCN(CC(=O)NC)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000038101056 169095389 /nfs/dbraw/zinc/09/53/89/169095389.db2.gz CKDJNOJCZHHFQN-RKDXNWHRSA-N 1 0 243.307 -1.306 10 0 BAAERO COCCN(C)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000038101307 174271778 /nfs/dbraw/zinc/27/17/78/174271778.db2.gz QFIBSIYYWMPLBF-YUMQZZPRSA-N 1 0 202.254 -1.186 10 0 BAAERO COCCN(C)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000038101308 174273104 /nfs/dbraw/zinc/27/31/04/174273104.db2.gz QFIBSIYYWMPLBF-JGVFFNPUSA-N 1 0 202.254 -1.186 10 0 BAAERO COCCN(C)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000038101309 174272199 /nfs/dbraw/zinc/27/21/99/174272199.db2.gz QFIBSIYYWMPLBF-SFYZADRCSA-N 1 0 202.254 -1.186 10 0 BAAERO COCCN(C)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000038101310 174272839 /nfs/dbraw/zinc/27/28/39/174272839.db2.gz QFIBSIYYWMPLBF-HTQZYQBOSA-N 1 0 202.254 -1.186 10 0 BAAERO NS(=O)(=O)N1CCN(C(=O)C[NH3+])CC1 ZINC000038101485 181350917 /nfs/dbraw/zinc/35/09/17/181350917.db2.gz LOVGXUOENKBBBJ-UHFFFAOYSA-N 1 0 222.270 -2.707 10 0 BAAERO NS(=O)(=O)N1CCN(C(=O)CC[NH3+])CC1 ZINC000038101491 181366254 /nfs/dbraw/zinc/36/62/54/181366254.db2.gz KRKLQOOOFBNOPW-UHFFFAOYSA-N 1 0 236.297 -2.317 10 0 BAAERO CN1C[C@@H](O)c2cc(N=NC(N)=[NH2+])c(O)cc21 ZINC000038212370 343373006 /nfs/dbraw/zinc/37/30/06/343373006.db2.gz KPOUTWIDLUWMPD-SECBINFHSA-O 1 0 236.255 -1.335 10 0 BAAERO [NH3+]CCCC[C@@H]([NH3+])C(=O)N[C@@H](CO)C(=O)[O-] ZINC000038339734 181378909 /nfs/dbraw/zinc/37/89/09/181378909.db2.gz YSZNURNVYFUEHC-RQJHMYQMSA-N 1 0 233.268 -1.996 10 0 endogenous,in-man BAAERO [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CO)C(=O)[O-] ZINC000038339735 571753998 /nfs/dbraw/zinc/75/39/98/571753998.db2.gz YSZNURNVYFUEHC-NKWVEPMBSA-N 1 0 233.268 -1.996 10 0 endogenous,in-man BAAERO [NH3+]CCCC[C@@H]([NH3+])C(=O)N[C@H](CO)C(=O)[O-] ZINC000038339736 571754039 /nfs/dbraw/zinc/75/40/39/571754039.db2.gz YSZNURNVYFUEHC-RNFRBKRXSA-N 1 0 233.268 -1.996 10 0 endogenous,in-man BAAERO Nc1ncnc2c1ncn2C[C@@H](O)C[NH3+] ZINC000038524098 181450499 /nfs/dbraw/zinc/45/04/99/181450499.db2.gz PJDZVBUQTSYRTD-YFKPBYRVSA-N 1 0 208.225 -1.272 10 0 BAAERO CCCC[C@H](O)[C@H]1[NH2+][C@H](CO)[C@@H](O)[C@@H]1O ZINC000038867559 290750450 /nfs/dbraw/zinc/75/04/50/290750450.db2.gz HCIVEICIOHMIDJ-JDDHQFAOSA-N 1 0 219.281 -1.408 10 0 biogenic,in-vitro BAAERO O[C@@H]1[C@@H](CNCn2ccnc2)[NH2+]C[C@@H]1O ZINC000039097326 183244882 /nfs/dbraw/zinc/24/48/82/183244882.db2.gz AXLGCGSOTAFBLX-HRDYMLBCSA-N 1 0 212.253 -1.876 10 0 BAAERO CCCNC1=[NH+][C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000039097973 169255281 /nfs/dbraw/zinc/25/52/81/169255281.db2.gz LIWBMOANWHCHAN-OOJXKGFFSA-N 1 0 218.253 -2.158 10 0 BAAERO CCC(NC(=O)C[NH3+])(NC(=O)C[NH3+])C(=O)[O-] ZINC000039135875 168417921 /nfs/dbraw/zinc/41/79/21/168417921.db2.gz QNVJQRIOHUBCCY-UHFFFAOYSA-N 1 0 232.240 -2.673 10 0 BAAERO [NH3+][C@H]1c2cnnn2[C@H](CO)[C@@H](O)[C@@H]1O ZINC000039185739 358219538 /nfs/dbraw/zinc/21/95/38/358219538.db2.gz SZDUYHOBUYTODU-XZBKPIIZSA-N 1 0 200.198 -2.453 10 0 BAAERO [NH3+]C(CN1CCOCC1)CN1CCOCC1 ZINC000039208706 343121577 /nfs/dbraw/zinc/12/15/77/343121577.db2.gz GIFBMRKBEQOKRN-UHFFFAOYSA-N 1 0 229.324 -1.022 10 0 BAAERO Cn1c2[nH]c(CCC[NH3+])nc2c(=O)n(C)c1=O ZINC000039382324 180609837 /nfs/dbraw/zinc/60/98/37/180609837.db2.gz DLKVBPCRSZSIKI-UHFFFAOYSA-N 1 0 237.263 -1.148 10 0 BAAERO OCC[N@@H+]1C[C@@H](O)[C@H](O)[C@H](O)[C@H]1CO ZINC000039937314 373062986 /nfs/dbraw/zinc/06/29/86/373062986.db2.gz IBAQFPQHRJAVAV-XUTVFYLZSA-N 1 0 207.226 -3.262 10 0 BAAERO OCCOCC[NH2+]CCN1CCOCC1 ZINC000040216029 183083959 /nfs/dbraw/zinc/08/39/59/183083959.db2.gz GSMSIRQQCZWTCE-UHFFFAOYSA-N 1 0 218.297 -1.083 10 0 BAAERO C[C@H](O)[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000040439630 571761944 /nfs/dbraw/zinc/76/19/44/571761944.db2.gz ZOKVLMBYDSIDKG-FXQIFTODSA-N 1 0 247.295 -1.607 10 0 endogenous,in-vitro BAAERO [NH3+]CCC(=O)N1CC[NH+](CC(=O)[O-])CC1 ZINC000040482588 181366707 /nfs/dbraw/zinc/36/67/07/181366707.db2.gz XMFNPRHUQCMSGV-UHFFFAOYSA-N 1 0 215.253 -1.436 10 0 BAAERO C[NH2+]CC(=O)N1CC[NH+](CC(=O)[O-])CC1 ZINC000040482599 173325937 /nfs/dbraw/zinc/32/59/37/173325937.db2.gz RLBJLJDGVJGPCY-UHFFFAOYSA-N 1 0 215.253 -1.565 10 0 BAAERO CC[N@@H+]1CCC[C@H](NC(=O)[C@H](N)CC(N)=O)C1 ZINC000040503515 635415136 /nfs/dbraw/zinc/41/51/36/635415136.db2.gz XYRZIMBLHKHYBD-DTWKUNHWSA-N 1 0 242.323 -1.210 10 0 BAAERO CC[N@@H+]1CCC[C@@H](NC(=O)[C@H](N)CC(N)=O)C1 ZINC000040503516 633816510 /nfs/dbraw/zinc/81/65/10/633816510.db2.gz XYRZIMBLHKHYBD-RKDXNWHRSA-N 1 0 242.323 -1.210 10 0 BAAERO NC(=O)N1CCC[C@@H]1C(=O)N1CC[NH2+]CC1 ZINC000040508339 181251638 /nfs/dbraw/zinc/25/16/38/181251638.db2.gz RGLUYVBFPPSRAS-MRVPVSSYSA-N 1 0 226.280 -1.039 10 0 BAAERO NC(=O)N1CCC[C@H]1C(=O)N1CC[NH2+]CC1 ZINC000040508340 181251601 /nfs/dbraw/zinc/25/16/01/181251601.db2.gz RGLUYVBFPPSRAS-QMMMGPOBSA-N 1 0 226.280 -1.039 10 0 BAAERO O=S1(=O)CC[C@H](NCC[NH2+]CCO)C1 ZINC000040537745 182912964 /nfs/dbraw/zinc/91/29/64/182912964.db2.gz JBVPXANXCFYJMJ-QMMMGPOBSA-N 1 0 222.310 -1.655 10 0 BAAERO CN1CCN(CC(=O)NCC[NH3+])CC1 ZINC000040605508 173079169 /nfs/dbraw/zinc/07/91/69/173079169.db2.gz IOZHPLALLXMKDG-UHFFFAOYSA-N 1 0 200.286 -1.691 10 0 BAAERO C[C@@H]1CN(CC(=O)NCC[NH3+])CCO1 ZINC000040605515 176283115 /nfs/dbraw/zinc/28/31/15/176283115.db2.gz RUNQJAZQYVWYQP-MRVPVSSYSA-N 1 0 201.270 -1.218 10 0 BAAERO C[C@H]1CN(CC(=O)NCC[NH3+])CCO1 ZINC000040605516 177243837 /nfs/dbraw/zinc/24/38/37/177243837.db2.gz RUNQJAZQYVWYQP-QMMMGPOBSA-N 1 0 201.270 -1.218 10 0 BAAERO [NH3+]CCNC(=O)CN1CCC(O)CC1 ZINC000040605521 181393957 /nfs/dbraw/zinc/39/39/57/181393957.db2.gz WXCMNOKZJKYKCC-UHFFFAOYSA-N 1 0 201.270 -1.482 10 0 BAAERO C[C@@H]1COCCN1CC(=O)NCC[NH3+] ZINC000040605594 176336057 /nfs/dbraw/zinc/33/60/57/176336057.db2.gz RPIDROTTXZUWLN-MRVPVSSYSA-N 1 0 201.270 -1.218 10 0 BAAERO C[C@H]1COCCN1CC(=O)NCC[NH3+] ZINC000040605595 177291689 /nfs/dbraw/zinc/29/16/89/177291689.db2.gz RPIDROTTXZUWLN-QMMMGPOBSA-N 1 0 201.270 -1.218 10 0 BAAERO [NH3+]CCNC(=O)CN1CCC[C@H](O)C1 ZINC000040605621 181394750 /nfs/dbraw/zinc/39/47/50/181394750.db2.gz DZOAKGJDVMSPQO-QMMMGPOBSA-N 1 0 201.270 -1.482 10 0 BAAERO [NH3+]CCNC(=O)CN1CCC[C@@H](O)C1 ZINC000040605622 181394296 /nfs/dbraw/zinc/39/42/96/181394296.db2.gz DZOAKGJDVMSPQO-MRVPVSSYSA-N 1 0 201.270 -1.482 10 0 BAAERO [NH3+]CCNC(=O)CN1CCS(=O)(=O)CC1 ZINC000040605632 181394445 /nfs/dbraw/zinc/39/44/45/181394445.db2.gz DLJYRCVGRADDEO-UHFFFAOYSA-N 1 0 235.309 -2.208 10 0 BAAERO CO[C@H]1C[NH2+][C@@H](C(=O)NCC(N)=O)C1 ZINC000040629549 174899513 /nfs/dbraw/zinc/89/95/13/174899513.db2.gz XUPXKSNJKJDGHT-PHDIDXHHSA-N 1 0 201.226 -2.035 10 0 BAAERO CNC(=O)CNC(=O)[C@@H]1C[C@H](OC)C[NH2+]1 ZINC000040631622 173276070 /nfs/dbraw/zinc/27/60/70/173276070.db2.gz BWPKBWHPIKCRNM-BQBZGAKWSA-N 1 0 215.253 -1.775 10 0 BAAERO CNC(=O)CNC(=O)[C@H]1C[C@H](OC)C[NH2+]1 ZINC000040631624 173276698 /nfs/dbraw/zinc/27/66/98/173276698.db2.gz BWPKBWHPIKCRNM-NKWVEPMBSA-N 1 0 215.253 -1.775 10 0 BAAERO CNC(=O)CNC(=O)[C@@H]1C[C@@H](OC)C[NH2+]1 ZINC000040631626 173276261 /nfs/dbraw/zinc/27/62/61/173276261.db2.gz BWPKBWHPIKCRNM-RQJHMYQMSA-N 1 0 215.253 -1.775 10 0 BAAERO CNC(=O)CNC(=O)[C@H]1C[C@@H](OC)C[NH2+]1 ZINC000040631628 173276378 /nfs/dbraw/zinc/27/63/78/173276378.db2.gz BWPKBWHPIKCRNM-RNFRBKRXSA-N 1 0 215.253 -1.775 10 0 BAAERO CO[C@H]1C[NH2+][C@H](C(=O)NCC(=O)N(C)C)C1 ZINC000040631634 174899844 /nfs/dbraw/zinc/89/98/44/174899844.db2.gz HYEPQRJQSPAQPT-SFYZADRCSA-N 1 0 229.280 -1.432 10 0 BAAERO CNC(=O)CN(C)C(=O)[C@@H]1C[C@H](OC)C[NH2+]1 ZINC000040631682 173265534 /nfs/dbraw/zinc/26/55/34/173265534.db2.gz RQMJFXXMAYJSNL-YUMQZZPRSA-N 1 0 229.280 -1.432 10 0 BAAERO CNC(=O)CN(C)C(=O)[C@H]1C[C@H](OC)C[NH2+]1 ZINC000040631684 173265906 /nfs/dbraw/zinc/26/59/06/173265906.db2.gz RQMJFXXMAYJSNL-JGVFFNPUSA-N 1 0 229.280 -1.432 10 0 BAAERO CNC(=O)CN(C)C(=O)[C@@H]1C[C@@H](OC)C[NH2+]1 ZINC000040631686 173265767 /nfs/dbraw/zinc/26/57/67/173265767.db2.gz RQMJFXXMAYJSNL-SFYZADRCSA-N 1 0 229.280 -1.432 10 0 BAAERO CNC(=O)CN(C)C(=O)[C@H]1C[C@@H](OC)C[NH2+]1 ZINC000040631688 173266350 /nfs/dbraw/zinc/26/63/50/173266350.db2.gz RQMJFXXMAYJSNL-HTQZYQBOSA-N 1 0 229.280 -1.432 10 0 BAAERO CO[C@H]1C[NH2+][C@@H](C(=O)N(C)CCO)C1 ZINC000040635421 174899863 /nfs/dbraw/zinc/89/98/63/174899863.db2.gz UPOIGMQWDYCHNE-HTQZYQBOSA-N 1 0 202.254 -1.186 10 0 BAAERO CCNC(=O)CN(C)C(=O)[C@@H]1C[C@H](OC)C[NH2+]1 ZINC000040636356 170054443 /nfs/dbraw/zinc/05/44/43/170054443.db2.gz ZCYQNQCGVGBZSS-IUCAKERBSA-N 1 0 243.307 -1.042 10 0 BAAERO CCNC(=O)CN(C)C(=O)[C@H]1C[C@H](OC)C[NH2+]1 ZINC000040636358 170053599 /nfs/dbraw/zinc/05/35/99/170053599.db2.gz ZCYQNQCGVGBZSS-DTWKUNHWSA-N 1 0 243.307 -1.042 10 0 BAAERO CCNC(=O)CN(C)C(=O)[C@@H]1C[C@@H](OC)C[NH2+]1 ZINC000040636361 170054318 /nfs/dbraw/zinc/05/43/18/170054318.db2.gz ZCYQNQCGVGBZSS-BDAKNGLRSA-N 1 0 243.307 -1.042 10 0 BAAERO CCNC(=O)CN(C)C(=O)[C@H]1C[C@@H](OC)C[NH2+]1 ZINC000040636363 170054142 /nfs/dbraw/zinc/05/41/42/170054142.db2.gz ZCYQNQCGVGBZSS-RKDXNWHRSA-N 1 0 243.307 -1.042 10 0 BAAERO C[N@@H+]1CCC[C@H](NC(=O)[C@H](N)CC(N)=O)C1 ZINC000040673643 173046102 /nfs/dbraw/zinc/04/61/02/173046102.db2.gz PVCDVRSGRGPBLG-JGVFFNPUSA-N 1 0 228.296 -1.601 10 0 BAAERO C[N@@H+]1CCC[C@@H](NC(=O)[C@H](N)CC(N)=O)C1 ZINC000040673644 173020613 /nfs/dbraw/zinc/02/06/13/173020613.db2.gz PVCDVRSGRGPBLG-HTQZYQBOSA-N 1 0 228.296 -1.601 10 0 BAAERO CNC(=O)NC(=O)[C@H](C)[NH2+]C(C)(C)C(N)=O ZINC000040675091 173288847 /nfs/dbraw/zinc/28/88/47/173288847.db2.gz AFAAHNDFPMWGEB-YFKPBYRVSA-N 1 0 230.268 -1.316 10 0 BAAERO CNC(=O)NC(=O)[C@@H](C)[NH2+]C(C)(C)C(N)=O ZINC000040675092 173288424 /nfs/dbraw/zinc/28/84/24/173288424.db2.gz AFAAHNDFPMWGEB-RXMQYKEDSA-N 1 0 230.268 -1.316 10 0 BAAERO C[C@H]([NH2+]C(C)(C)C(N)=O)C(=O)NC(N)=O ZINC000040675095 176823968 /nfs/dbraw/zinc/82/39/68/176823968.db2.gz ZDLILRVHGRBVPV-BYPYZUCNSA-N 1 0 216.241 -1.577 10 0 BAAERO CC(C)([NH2+]CC(=O)NC(N)=O)C(N)=O ZINC000040675193 187450547 /nfs/dbraw/zinc/45/05/47/187450547.db2.gz MFHBADMLOPBZNA-UHFFFAOYSA-N 1 0 202.214 -1.965 10 0 BAAERO CN1CCC[C@H](NS(=O)(=O)CC[NH3+])C1 ZINC000040716070 173046278 /nfs/dbraw/zinc/04/62/78/173046278.db2.gz TXYWBHAKQFWVIL-QMMMGPOBSA-N 1 0 221.326 -1.041 10 0 BAAERO CN1CCC[C@@H](NS(=O)(=O)CC[NH3+])C1 ZINC000040716071 173021463 /nfs/dbraw/zinc/02/14/63/173021463.db2.gz TXYWBHAKQFWVIL-MRVPVSSYSA-N 1 0 221.326 -1.041 10 0 BAAERO C[NH2+]C[C@@H](O)CN1C(=O)C[C@@H](C)C1=O ZINC000040739911 173364571 /nfs/dbraw/zinc/36/45/71/173364571.db2.gz AXYQLEHFOUXZAZ-RNFRBKRXSA-N 1 0 200.238 -1.038 10 0 BAAERO C[NH2+]C[C@H](O)CN1C(=O)C[C@@H](C)C1=O ZINC000040739914 173376284 /nfs/dbraw/zinc/37/62/84/173376284.db2.gz AXYQLEHFOUXZAZ-RQJHMYQMSA-N 1 0 200.238 -1.038 10 0 BAAERO CN1CCN(Nc2nc[nH+]c(NN)c2N)CC1 ZINC000040756931 173093588 /nfs/dbraw/zinc/09/35/88/173093588.db2.gz WDFPYOFCQHRATE-UHFFFAOYSA-N 1 0 238.299 -1.081 10 0 BAAERO [NH3+]CCNS(=O)(=O)c1ccc(=O)[nH]c1 ZINC000040830950 181397519 /nfs/dbraw/zinc/39/75/19/181397519.db2.gz PQIMCTHLNDNVMZ-UHFFFAOYSA-N 1 0 217.250 -1.388 10 0 BAAERO CCS(=O)(=O)N1CCC(NC(=O)C[NH3+])CC1 ZINC000040831619 170614646 /nfs/dbraw/zinc/61/46/46/170614646.db2.gz XZJHMGUTWDEKAR-UHFFFAOYSA-N 1 0 249.336 -1.125 10 0 BAAERO NC(=[NH2+])NCC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000040833681 181190361 /nfs/dbraw/zinc/19/03/61/181190361.db2.gz JTIZFHGZZNPIGX-BNHYGAARSA-N 1 0 219.241 -2.659 10 0 BAAERO NC(=[NH2+])NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000040833939 181189889 /nfs/dbraw/zinc/18/98/89/181189889.db2.gz FYVTYOIPKDWHSP-BGPJRJDNSA-N 1 0 205.214 -3.049 10 0 BAAERO O=c1[nH]cnc2c(C[NH2+]C(CO)CO)c[nH]c21 ZINC000040835314 358246793 /nfs/dbraw/zinc/24/67/93/358246793.db2.gz YGATXRRSBPFSBK-UHFFFAOYSA-N 1 0 238.247 -1.306 10 0 in-vitro BAAERO CC(C)(CO)NS(=O)(=O)N1CC[NH2+]CC1 ZINC000040860471 188292488 /nfs/dbraw/zinc/29/24/88/188292488.db2.gz QUMDMXOUUWMKQP-UHFFFAOYSA-N 1 0 237.325 -1.503 10 0 BAAERO CON(C)S(=O)(=O)N1CC[NH2+]CC1 ZINC000040862141 373850314 /nfs/dbraw/zinc/85/03/14/373850314.db2.gz AIWVTLMZOHEQLR-UHFFFAOYSA-N 1 0 209.271 -1.370 10 0 BAAERO CC[C@@H](C)[NH2+]C[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000040916219 187393107 /nfs/dbraw/zinc/39/31/07/187393107.db2.gz DOHKOKHNNYSXLZ-VVULQXIFSA-N 1 0 219.281 -1.144 10 0 BAAERO NC(=[NH2+])NCC(F)(F)C[C@H]([NH3+])C(=O)[O-] ZINC000040918239 181190255 /nfs/dbraw/zinc/19/02/55/181190255.db2.gz DXKWKFPLTJASAU-VKHMYHEASA-N 1 0 210.184 -1.093 10 0 BAAERO OC[C@H]1O[C@H](C[NH2+]C2CCC2)[C@@H](O)[C@@H]1O ZINC000040918565 183158058 /nfs/dbraw/zinc/15/80/58/183158058.db2.gz QSEBBWHKFWHLFF-ZYUZMQFOSA-N 1 0 217.265 -1.390 10 0 BAAERO CC(C)([NH3+])C(=O)NCCS(N)(=O)=O ZINC000040920771 187290387 /nfs/dbraw/zinc/29/03/87/187290387.db2.gz PWOAADJRNIIZRF-UHFFFAOYSA-N 1 0 209.271 -1.872 10 0 BAAERO CC(C)([NH3+])C(=O)N1CCS(=O)(=O)CC1 ZINC000040920911 188292607 /nfs/dbraw/zinc/29/26/07/188292607.db2.gz BPWJCEGOITXDTO-UHFFFAOYSA-N 1 0 220.294 -1.019 10 0 BAAERO CC(C)([NH3+])C(=O)NCCS(C)(=O)=O ZINC000040922695 187458252 /nfs/dbraw/zinc/45/82/52/187458252.db2.gz FRJIHXZHXWMSJJ-UHFFFAOYSA-N 1 0 208.283 -1.116 10 0 BAAERO O=C(NCc1cc[nH]n1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000041016405 182249070 /nfs/dbraw/zinc/24/90/70/182249070.db2.gz OZUQGJBXWNKOAG-YUMQZZPRSA-N 1 0 210.237 -1.251 10 0 BAAERO O=C(NCc1cc[nH]n1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000041016410 182248958 /nfs/dbraw/zinc/24/89/58/182248958.db2.gz OZUQGJBXWNKOAG-SFYZADRCSA-N 1 0 210.237 -1.251 10 0 BAAERO O=C(NCc1cc[nH]n1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000041016413 182249168 /nfs/dbraw/zinc/24/91/68/182249168.db2.gz OZUQGJBXWNKOAG-HTQZYQBOSA-N 1 0 210.237 -1.251 10 0 BAAERO Nc1nc(N)nc(CN2CCC[C@H]([NH3+])C2)n1 ZINC000041028919 181785742 /nfs/dbraw/zinc/78/57/42/181785742.db2.gz FVQICDJDWUSFMX-LURJTMIESA-N 1 0 223.284 -1.041 10 0 BAAERO Nc1nc(N)nc(CN2CCC[C@@H]([NH3+])C2)n1 ZINC000041028920 181784995 /nfs/dbraw/zinc/78/49/95/181784995.db2.gz FVQICDJDWUSFMX-ZCFIWIBFSA-N 1 0 223.284 -1.041 10 0 BAAERO [NH3+][C@@H]1CCCN(CC(=O)N2CCNC2=O)C1 ZINC000041029108 181578582 /nfs/dbraw/zinc/57/85/82/181578582.db2.gz PADNZPZZRCOMLL-MRVPVSSYSA-N 1 0 226.280 -1.039 10 0 BAAERO NC(=O)NC(=O)CCN1CCC[C@H]([NH3+])C1 ZINC000041029293 181252557 /nfs/dbraw/zinc/25/25/57/181252557.db2.gz MQIINHYIMNCELK-ZETCQYMHSA-N 1 0 214.269 -1.006 10 0 BAAERO NC(=O)NC(=O)CN1CCC[C@H]([NH3+])C1 ZINC000041029882 181254970 /nfs/dbraw/zinc/25/49/70/181254970.db2.gz HWIFCRSAISMXMD-LURJTMIESA-N 1 0 200.242 -1.396 10 0 BAAERO C[C@@H](C(=O)NC(N)=O)N1CCC[C@H]([NH3+])C1 ZINC000041029978 636953423 /nfs/dbraw/zinc/95/34/23/636953423.db2.gz PPTDBEGFNJCHER-BQBZGAKWSA-N 1 0 214.269 -1.007 10 0 BAAERO C[C@H](C(=O)NC(N)=O)N1CCC[C@H]([NH3+])C1 ZINC000041029979 636952482 /nfs/dbraw/zinc/95/24/82/636952482.db2.gz PPTDBEGFNJCHER-RQJHMYQMSA-N 1 0 214.269 -1.007 10 0 BAAERO C[NH2+]C[C@H](O)CN1C(=O)COCC1=O ZINC000041044922 173375963 /nfs/dbraw/zinc/37/59/63/173375963.db2.gz KKWGHTQBTHLSSR-LURJTMIESA-N 1 0 202.210 -2.048 10 0 BAAERO C[NH2+]C[C@@H](O)CN1C(=O)COCC1=O ZINC000041044923 173365080 /nfs/dbraw/zinc/36/50/80/173365080.db2.gz KKWGHTQBTHLSSR-ZCFIWIBFSA-N 1 0 202.210 -2.048 10 0 BAAERO O=C(NCCn1ccnc1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000041051037 182214876 /nfs/dbraw/zinc/21/48/76/182214876.db2.gz MQDPGGZRYBFTIP-IUCAKERBSA-N 1 0 224.264 -1.278 10 0 BAAERO O=C(NCCn1ccnc1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000041051038 182216761 /nfs/dbraw/zinc/21/67/61/182216761.db2.gz MQDPGGZRYBFTIP-DTWKUNHWSA-N 1 0 224.264 -1.278 10 0 BAAERO O=C(NCCn1ccnc1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000041051039 182215643 /nfs/dbraw/zinc/21/56/43/182215643.db2.gz MQDPGGZRYBFTIP-BDAKNGLRSA-N 1 0 224.264 -1.278 10 0 BAAERO O=C(NCCn1ccnc1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000041051040 182216768 /nfs/dbraw/zinc/21/67/68/182216768.db2.gz MQDPGGZRYBFTIP-RKDXNWHRSA-N 1 0 224.264 -1.278 10 0 BAAERO CNC(=O)NC(=O)[C@H](C)N(C)CC[NH3+] ZINC000041055491 173287961 /nfs/dbraw/zinc/28/79/61/173287961.db2.gz JZOUALBZFFJQBU-LURJTMIESA-N 1 0 202.258 -1.279 10 0 BAAERO CNC(=O)NC(=O)[C@@H](C)N(C)CC[NH3+] ZINC000041055493 173287682 /nfs/dbraw/zinc/28/76/82/173287682.db2.gz JZOUALBZFFJQBU-ZCFIWIBFSA-N 1 0 202.258 -1.279 10 0 BAAERO CN(CC[NH3+])CC(=O)N1CCN(C)CC1 ZINC000041055632 173067942 /nfs/dbraw/zinc/06/79/42/173067942.db2.gz ONDLYSSYILRRRK-UHFFFAOYSA-N 1 0 214.313 -1.349 10 0 BAAERO CNC(=O)[C@H](C)N1CCO[C@H](C[NH3+])C1 ZINC000041059100 173301821 /nfs/dbraw/zinc/30/18/21/173301821.db2.gz ASIGRFTWFROYMH-JGVFFNPUSA-N 1 0 201.270 -1.220 10 0 BAAERO CNC(=O)[C@@H](C)N1CCO[C@H](C[NH3+])C1 ZINC000041059101 173294436 /nfs/dbraw/zinc/29/44/36/173294436.db2.gz ASIGRFTWFROYMH-HTQZYQBOSA-N 1 0 201.270 -1.220 10 0 BAAERO NC(=O)NC(=O)CN1CCO[C@H](C[NH3+])C1 ZINC000041059136 181436857 /nfs/dbraw/zinc/43/68/57/181436857.db2.gz NPZQJZQQIBVUPP-ZCFIWIBFSA-N 1 0 216.241 -2.159 10 0 BAAERO C[C@H]([NH3+])CS(=O)(=O)N1CCOCC1 ZINC000041217553 641543703 /nfs/dbraw/zinc/54/37/03/641543703.db2.gz CQGHTCNDFSVHIR-ZETCQYMHSA-N 1 0 208.283 -1.004 10 0 BAAERO C[C@@H]([NH3+])CS(=O)(=O)N1CCOCC1 ZINC000041217555 641543489 /nfs/dbraw/zinc/54/34/89/641543489.db2.gz CQGHTCNDFSVHIR-SSDOTTSWSA-N 1 0 208.283 -1.004 10 0 BAAERO [NH3+]CCNC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000041237171 181393967 /nfs/dbraw/zinc/39/39/67/181393967.db2.gz GTNIORIXBSMYMY-ZCFIWIBFSA-N 1 0 221.282 -1.569 10 0 BAAERO [NH3+]CCNC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000041237174 181394041 /nfs/dbraw/zinc/39/40/41/181394041.db2.gz GTNIORIXBSMYMY-LURJTMIESA-N 1 0 221.282 -1.569 10 0 BAAERO NC(=O)CN1C(=O)NC2(CC[NH2+]CC2)C1=O ZINC000041598747 181230714 /nfs/dbraw/zinc/23/07/14/181230714.db2.gz LDIQQHARNCMQHH-UHFFFAOYSA-N 1 0 226.236 -1.854 10 0 BAAERO CNC(=O)CN1C(=O)NC2(CC[NH2+]CC2)C1=O ZINC000041599049 173273238 /nfs/dbraw/zinc/27/32/38/173273238.db2.gz GJMWMTMVQCDNDA-UHFFFAOYSA-N 1 0 240.263 -1.594 10 0 BAAERO CCCN(CC[NH+](C)C)C(=O)[C@H](N)CC(N)=O ZINC000041680319 410933549 /nfs/dbraw/zinc/93/35/49/410933549.db2.gz IDIVHDZFOQCUHU-SECBINFHSA-N 1 0 244.339 -1.011 10 0 BAAERO CCCN(CC[NH+](C)C)C(=O)[C@@H](N)CC(N)=O ZINC000041680320 410934507 /nfs/dbraw/zinc/93/45/07/410934507.db2.gz IDIVHDZFOQCUHU-VIFPVBQESA-N 1 0 244.339 -1.011 10 0 BAAERO CO[C@H]1C[NH2+][C@H](C(=O)N(C)CC(N)=O)C1 ZINC000042276803 174899621 /nfs/dbraw/zinc/89/96/21/174899621.db2.gz YMJAVZWUFMIZIP-RQJHMYQMSA-N 1 0 215.253 -1.693 10 0 BAAERO C[NH2+]C1(C(N)=O)CCS(=O)(=O)CC1 ZINC000042332790 173321350 /nfs/dbraw/zinc/32/13/50/173321350.db2.gz MGDLPDCTUPZBNK-UHFFFAOYSA-N 1 0 206.267 -1.362 10 0 BAAERO CNC(=O)CN(C)CC(=O)N1CCC[NH2+]CC1 ZINC000042354564 173268205 /nfs/dbraw/zinc/26/82/05/173268205.db2.gz ABERYLFIVMMINB-UHFFFAOYSA-N 1 0 242.323 -1.514 10 0 BAAERO O=C(NCc1cn[nH]c1)C(=O)N1CC[NH2+]CC1 ZINC000042357724 182269306 /nfs/dbraw/zinc/26/93/06/182269306.db2.gz KIZHTQLJOACIQF-UHFFFAOYSA-N 1 0 237.263 -1.542 10 0 BAAERO CCNC(=O)CN(CC)C(=O)C(=O)NCC[NH3+] ZINC000042368631 170055033 /nfs/dbraw/zinc/05/50/33/170055033.db2.gz PGAHONBNZOTISN-UHFFFAOYSA-N 1 0 244.295 -1.954 10 0 BAAERO CNC(=O)[C@@H]1CCCN1C(=O)C(=O)NCC[NH3+] ZINC000042391073 173298479 /nfs/dbraw/zinc/29/84/79/173298479.db2.gz MLLTWUOLABSKQE-ZETCQYMHSA-N 1 0 242.279 -2.202 10 0 BAAERO CNC(=O)[C@H]1CCCN1C(=O)C(=O)NCC[NH3+] ZINC000042391077 173306810 /nfs/dbraw/zinc/30/68/10/173306810.db2.gz MLLTWUOLABSKQE-SSDOTTSWSA-N 1 0 242.279 -2.202 10 0 BAAERO CNC(=O)[C@@H]1CCCN1S(=O)(=O)CC[NH3+] ZINC000042396564 173298569 /nfs/dbraw/zinc/29/85/69/173298569.db2.gz BBVOQTIQFPVVCZ-ZETCQYMHSA-N 1 0 235.309 -1.515 10 0 BAAERO CNC(=O)[C@H]1CCCN1S(=O)(=O)CC[NH3+] ZINC000042396568 173307453 /nfs/dbraw/zinc/30/74/53/173307453.db2.gz BBVOQTIQFPVVCZ-SSDOTTSWSA-N 1 0 235.309 -1.515 10 0 BAAERO CCCN(CC(=O)NC)C(=O)C(=O)NCC[NH3+] ZINC000042405102 169093260 /nfs/dbraw/zinc/09/32/60/169093260.db2.gz UJWBCNGRPOVQEY-UHFFFAOYSA-N 1 0 244.295 -1.954 10 0 BAAERO NC(=O)[C@@H]1CCCCN1C(=O)C(=O)NCC[NH3+] ZINC000042405116 181393422 /nfs/dbraw/zinc/39/34/22/181393422.db2.gz NRUZVIOAZARAKS-ZETCQYMHSA-N 1 0 242.279 -2.072 10 0 BAAERO NC(=O)[C@H]1CCCCN1C(=O)C(=O)NCC[NH3+] ZINC000042405118 181392915 /nfs/dbraw/zinc/39/29/15/181392915.db2.gz NRUZVIOAZARAKS-SSDOTTSWSA-N 1 0 242.279 -2.072 10 0 BAAERO CNC(=O)[C@@H]1CCCCN1CC(=O)NCC[NH3+] ZINC000042408664 173298019 /nfs/dbraw/zinc/29/80/19/173298019.db2.gz IIWWKPCTRJASPB-VIFPVBQESA-N 1 0 242.323 -1.338 10 0 BAAERO CNC(=O)[C@H]1CCCCN1CC(=O)NCC[NH3+] ZINC000042408665 173306207 /nfs/dbraw/zinc/30/62/07/173306207.db2.gz IIWWKPCTRJASPB-SECBINFHSA-N 1 0 242.323 -1.338 10 0 BAAERO [NH3+]CCNC(=O)N1CC[NH+](CC(=O)[O-])CC1 ZINC000042420441 181394640 /nfs/dbraw/zinc/39/46/40/181394640.db2.gz WLOBDWJMAABECY-UHFFFAOYSA-N 1 0 230.268 -1.643 10 0 BAAERO CCCN(CC(=O)NCC[NH3+])CC(=O)N(C)C ZINC000042420599 169096082 /nfs/dbraw/zinc/09/60/82/169096082.db2.gz IBZOERNGVHJFDC-UHFFFAOYSA-N 1 0 244.339 -1.139 10 0 BAAERO CNC(=O)[C@@H]1CCCCN1S(=O)(=O)CC[NH3+] ZINC000042424089 173297730 /nfs/dbraw/zinc/29/77/30/173297730.db2.gz OETVDVDMVILJGI-QMMMGPOBSA-N 1 0 249.336 -1.125 10 0 BAAERO CNC(=O)[C@H]1CCCCN1S(=O)(=O)CC[NH3+] ZINC000042424090 173305755 /nfs/dbraw/zinc/30/57/55/173305755.db2.gz OETVDVDMVILJGI-MRVPVSSYSA-N 1 0 249.336 -1.125 10 0 BAAERO NC(=O)CC1CCN(CC(=O)NCC[NH3+])CC1 ZINC000042428439 181394425 /nfs/dbraw/zinc/39/44/25/181394425.db2.gz PQGPWAZKJWLWEY-UHFFFAOYSA-N 1 0 242.323 -1.351 10 0 BAAERO COCCNC(=O)CN(C)CC(=O)NCC[NH3+] ZINC000042428498 174320063 /nfs/dbraw/zinc/32/00/63/174320063.db2.gz DCBFHSNOKNEKFO-UHFFFAOYSA-N 1 0 246.311 -2.244 10 0 BAAERO NC(=O)CN(CC(=O)NCC[NH3+])C1CCCC1 ZINC000042428555 181392816 /nfs/dbraw/zinc/39/28/16/181392816.db2.gz DGJDDTRIEGBIEF-UHFFFAOYSA-N 1 0 242.323 -1.209 10 0 BAAERO [NH3+]CCNC(=O)C(=O)N1CCC[C@@H]1CO ZINC000042433222 181392710 /nfs/dbraw/zinc/39/27/10/181392710.db2.gz ABRPGNHGMRRYPO-SSDOTTSWSA-N 1 0 215.253 -1.955 10 0 BAAERO [NH3+]CCNC(=O)C(=O)N1CCC[C@H]1CO ZINC000042433223 181393601 /nfs/dbraw/zinc/39/36/01/181393601.db2.gz ABRPGNHGMRRYPO-ZETCQYMHSA-N 1 0 215.253 -1.955 10 0 BAAERO C[C@@H]1CC[C@H](C(N)=O)CN1S(=O)(=O)CC[NH3+] ZINC000042438365 176222192 /nfs/dbraw/zinc/22/21/92/176222192.db2.gz KORLADRWVBNUSJ-SFYZADRCSA-N 1 0 249.336 -1.139 10 0 BAAERO C[C@H]1CC[C@H](C(N)=O)CN1S(=O)(=O)CC[NH3+] ZINC000042438366 177198498 /nfs/dbraw/zinc/19/84/98/177198498.db2.gz KORLADRWVBNUSJ-YUMQZZPRSA-N 1 0 249.336 -1.139 10 0 BAAERO C[C@@H]1CC[C@@H](C(N)=O)CN1S(=O)(=O)CC[NH3+] ZINC000042438367 176196462 /nfs/dbraw/zinc/19/64/62/176196462.db2.gz KORLADRWVBNUSJ-HTQZYQBOSA-N 1 0 249.336 -1.139 10 0 BAAERO C[C@H]1CC[C@@H](C(N)=O)CN1S(=O)(=O)CC[NH3+] ZINC000042438368 177182218 /nfs/dbraw/zinc/18/22/18/177182218.db2.gz KORLADRWVBNUSJ-JGVFFNPUSA-N 1 0 249.336 -1.139 10 0 BAAERO C[C@@H]1CC[C@H](C(N)=O)C[N@@H+]1CC(=O)NCCO ZINC000042438535 176221890 /nfs/dbraw/zinc/22/18/90/176221890.db2.gz GGLLVQRVFGTCSO-BDAKNGLRSA-N 1 0 243.307 -1.319 10 0 BAAERO C[C@H]1CC[C@H](C(N)=O)C[N@@H+]1CC(=O)NCCO ZINC000042438536 177197749 /nfs/dbraw/zinc/19/77/49/177197749.db2.gz GGLLVQRVFGTCSO-IUCAKERBSA-N 1 0 243.307 -1.319 10 0 BAAERO C[C@@H]1CC[C@@H](C(N)=O)C[N@@H+]1CC(=O)NCCO ZINC000042438537 176196432 /nfs/dbraw/zinc/19/64/32/176196432.db2.gz GGLLVQRVFGTCSO-RKDXNWHRSA-N 1 0 243.307 -1.319 10 0 BAAERO C[C@H]1CC[C@@H](C(N)=O)C[N@@H+]1CC(=O)NCCO ZINC000042438538 177181774 /nfs/dbraw/zinc/18/17/74/177181774.db2.gz GGLLVQRVFGTCSO-DTWKUNHWSA-N 1 0 243.307 -1.319 10 0 BAAERO COCCN(C)C(=O)C(=O)N1CC[NH2+]CC1 ZINC000042460662 174269449 /nfs/dbraw/zinc/26/94/49/174269449.db2.gz SHUPALOYVYBOIN-UHFFFAOYSA-N 1 0 229.280 -1.477 10 0 BAAERO CN(C[C@H]1CCCO1)C(=O)CNC(=O)C[NH3+] ZINC000042465737 641551043 /nfs/dbraw/zinc/55/10/43/641551043.db2.gz SNDREXINLONIPR-MRVPVSSYSA-N 1 0 229.280 -1.301 10 0 BAAERO [NH3+]CCS(=O)(=O)N1CCC[C@H](O)C1 ZINC000042470472 384224411 /nfs/dbraw/zinc/22/44/11/384224411.db2.gz XWMPKFDJVIRRIW-ZETCQYMHSA-N 1 0 208.283 -1.268 10 0 BAAERO [NH3+]CCS(=O)(=O)N1CCC[C@@H](O)C1 ZINC000042470475 181399990 /nfs/dbraw/zinc/39/99/90/181399990.db2.gz XWMPKFDJVIRRIW-SSDOTTSWSA-N 1 0 208.283 -1.268 10 0 BAAERO CC(C)N(CCO)C(=O)C(=O)N1CC[NH2+]CC1 ZINC000042481903 187265486 /nfs/dbraw/zinc/26/54/86/187265486.db2.gz WYTKPMSKVSOEBK-UHFFFAOYSA-N 1 0 243.307 -1.353 10 0 BAAERO CNC(=O)C1CCN(S(=O)(=O)CC[NH3+])CC1 ZINC000042489166 173223777 /nfs/dbraw/zinc/22/37/77/173223777.db2.gz HNBCKLAADBPSHX-UHFFFAOYSA-N 1 0 249.336 -1.267 10 0 BAAERO CN(C)C(=O)[C@@H]1CCCN1S(=O)(=O)CC[NH3+] ZINC000042525343 172385507 /nfs/dbraw/zinc/38/55/07/172385507.db2.gz HZDQSPVPJHNSDU-QMMMGPOBSA-N 1 0 249.336 -1.173 10 0 BAAERO CN(C)C(=O)[C@H]1CCCN1S(=O)(=O)CC[NH3+] ZINC000042525344 172386604 /nfs/dbraw/zinc/38/66/04/172386604.db2.gz HZDQSPVPJHNSDU-MRVPVSSYSA-N 1 0 249.336 -1.173 10 0 BAAERO O=C(NCCn1cccn1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000042542427 182215452 /nfs/dbraw/zinc/21/54/52/182215452.db2.gz MYRLYUBEROFYIS-IUCAKERBSA-N 1 0 224.264 -1.278 10 0 BAAERO O=C(NCCn1cccn1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000042542431 182214545 /nfs/dbraw/zinc/21/45/45/182214545.db2.gz MYRLYUBEROFYIS-DTWKUNHWSA-N 1 0 224.264 -1.278 10 0 BAAERO O=C(NCCn1cccn1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000042542434 182214430 /nfs/dbraw/zinc/21/44/30/182214430.db2.gz MYRLYUBEROFYIS-BDAKNGLRSA-N 1 0 224.264 -1.278 10 0 BAAERO O=C(NCCn1cccn1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000042542436 182214511 /nfs/dbraw/zinc/21/45/11/182214511.db2.gz MYRLYUBEROFYIS-RKDXNWHRSA-N 1 0 224.264 -1.278 10 0 BAAERO C[N@@H+]1CC[C@H](NC(=O)Cn2cnc(N)n2)C1 ZINC000042543637 173151325 /nfs/dbraw/zinc/15/13/25/173151325.db2.gz QVBIQYSDHYQTNB-ZETCQYMHSA-N 1 0 224.268 -1.319 10 0 BAAERO C[N@@H+]1CC[C@@H](NC(=O)Cn2cnc(N)n2)C1 ZINC000042543639 173122683 /nfs/dbraw/zinc/12/26/83/173122683.db2.gz QVBIQYSDHYQTNB-SSDOTTSWSA-N 1 0 224.268 -1.319 10 0 BAAERO CN1CC[C@H]([NH2+]C[C@H](O)CN2CCOCC2)C1 ZINC000042546579 173152528 /nfs/dbraw/zinc/15/25/28/173152528.db2.gz BGHHPXGGTPGMPS-RYUDHWBXSA-N 1 0 243.351 -1.027 10 0 BAAERO CN1CC[C@@H]([NH2+]C[C@H](O)CN2CCOCC2)C1 ZINC000042546583 173123099 /nfs/dbraw/zinc/12/30/99/173123099.db2.gz BGHHPXGGTPGMPS-NEPJUHHUSA-N 1 0 243.351 -1.027 10 0 BAAERO CN1CC[C@H]([NH2+]CC(=O)NC(N)=O)C1 ZINC000042547431 173153532 /nfs/dbraw/zinc/15/35/32/173153532.db2.gz JYBKDTKYWXANSC-LURJTMIESA-N 1 0 200.242 -1.525 10 0 BAAERO CN1CC[C@@H]([NH2+]CC(=O)NC(N)=O)C1 ZINC000042547434 173123067 /nfs/dbraw/zinc/12/30/67/173123067.db2.gz JYBKDTKYWXANSC-ZCFIWIBFSA-N 1 0 200.242 -1.525 10 0 BAAERO C[N@@H+]1CC[C@H](n2c(N)cc(=O)[nH]c2=O)C1 ZINC000042547901 173157117 /nfs/dbraw/zinc/15/71/17/173157117.db2.gz KVCCTPLMGXBDBJ-LURJTMIESA-N 1 0 210.237 -1.005 10 0 BAAERO CN1CC[C@H](NS(=O)(=O)N2CC[NH2+]CC2)C1 ZINC000042549542 173154466 /nfs/dbraw/zinc/15/44/66/173154466.db2.gz NNEIBUFNIDBUCW-VIFPVBQESA-N 1 0 248.352 -1.570 10 0 BAAERO CN1CC[C@@H](NS(=O)(=O)N2CC[NH2+]CC2)C1 ZINC000042549545 173123826 /nfs/dbraw/zinc/12/38/26/173123826.db2.gz NNEIBUFNIDBUCW-SECBINFHSA-N 1 0 248.352 -1.570 10 0 BAAERO CNC(=O)[C@H](C)[NH2+][C@@H](C)C(=O)N1CCOCC1 ZINC000042562913 173303203 /nfs/dbraw/zinc/30/32/03/173303203.db2.gz IGYKGCXYHBGUSC-IUCAKERBSA-N 1 0 243.307 -1.042 10 0 BAAERO CNC(=O)[C@@H](C)[NH2+][C@@H](C)C(=O)N1CCOCC1 ZINC000042562915 173295408 /nfs/dbraw/zinc/29/54/08/173295408.db2.gz IGYKGCXYHBGUSC-BDAKNGLRSA-N 1 0 243.307 -1.042 10 0 BAAERO CNC(=O)[C@H](C)[NH2+][C@H](C)C(=O)N1CCOCC1 ZINC000042562917 173303508 /nfs/dbraw/zinc/30/35/08/173303508.db2.gz IGYKGCXYHBGUSC-DTWKUNHWSA-N 1 0 243.307 -1.042 10 0 BAAERO CNC(=O)[C@@H](C)[NH2+][C@H](C)C(=O)N1CCOCC1 ZINC000042562919 173295076 /nfs/dbraw/zinc/29/50/76/173295076.db2.gz IGYKGCXYHBGUSC-RKDXNWHRSA-N 1 0 243.307 -1.042 10 0 BAAERO CNC(=O)NC(=O)[C@H](C)[NH2+][C@@H](C)C(=O)NC ZINC000042562922 173288618 /nfs/dbraw/zinc/28/86/18/173288618.db2.gz JZHYAFWLZLDXHF-WDSKDSINSA-N 1 0 230.268 -1.445 10 0 BAAERO CNC(=O)NC(=O)[C@H](C)[NH2+][C@H](C)C(=O)NC ZINC000042562924 173288942 /nfs/dbraw/zinc/28/89/42/173288942.db2.gz JZHYAFWLZLDXHF-RITPCOANSA-N 1 0 230.268 -1.445 10 0 BAAERO CNC(=O)NC(=O)[C@@H](C)[NH2+][C@@H](C)C(=O)NC ZINC000042562926 173288439 /nfs/dbraw/zinc/28/84/39/173288439.db2.gz JZHYAFWLZLDXHF-NTSWFWBYSA-N 1 0 230.268 -1.445 10 0 BAAERO CNC(=O)NC(=O)[C@@H](C)[NH2+][C@H](C)C(=O)NC ZINC000042562928 173288117 /nfs/dbraw/zinc/28/81/17/173288117.db2.gz JZHYAFWLZLDXHF-PHDIDXHHSA-N 1 0 230.268 -1.445 10 0 BAAERO CNC(=O)[C@H](C)[NH2+][C@@H](C)C(=O)NC(N)=O ZINC000042562930 173303039 /nfs/dbraw/zinc/30/30/39/173303039.db2.gz WGCAIQDDFLLGTP-WHFBIAKZSA-N 1 0 216.241 -1.706 10 0 BAAERO CNC(=O)[C@@H](C)[NH2+][C@@H](C)C(=O)NC(N)=O ZINC000042562932 173295384 /nfs/dbraw/zinc/29/53/84/173295384.db2.gz WGCAIQDDFLLGTP-UHNVWZDZSA-N 1 0 216.241 -1.706 10 0 BAAERO CNC(=O)[C@H](C)[NH2+][C@H](C)C(=O)NC(N)=O ZINC000042562934 173303610 /nfs/dbraw/zinc/30/36/10/173303610.db2.gz WGCAIQDDFLLGTP-CRCLSJGQSA-N 1 0 216.241 -1.706 10 0 BAAERO CNC(=O)[C@@H](C)[NH2+][C@H](C)C(=O)NC(N)=O ZINC000042562936 173294917 /nfs/dbraw/zinc/29/49/17/173294917.db2.gz WGCAIQDDFLLGTP-RFZPGFLSSA-N 1 0 216.241 -1.706 10 0 BAAERO CCNC(=O)NC(=O)[C@@H](C)[NH2+][C@@H](C)C(=O)NC ZINC000042562938 170077821 /nfs/dbraw/zinc/07/78/21/170077821.db2.gz PHQCZBRRXDNOIU-NKWVEPMBSA-N 1 0 244.295 -1.055 10 0 BAAERO CCNC(=O)NC(=O)[C@H](C)[NH2+][C@@H](C)C(=O)NC ZINC000042562940 170078640 /nfs/dbraw/zinc/07/86/40/170078640.db2.gz PHQCZBRRXDNOIU-BQBZGAKWSA-N 1 0 244.295 -1.055 10 0 BAAERO CCNC(=O)NC(=O)[C@@H](C)[NH2+][C@H](C)C(=O)NC ZINC000042562943 170078100 /nfs/dbraw/zinc/07/81/00/170078100.db2.gz PHQCZBRRXDNOIU-RNFRBKRXSA-N 1 0 244.295 -1.055 10 0 BAAERO CCNC(=O)NC(=O)[C@H](C)[NH2+][C@H](C)C(=O)NC ZINC000042562945 170079071 /nfs/dbraw/zinc/07/90/71/170079071.db2.gz PHQCZBRRXDNOIU-RQJHMYQMSA-N 1 0 244.295 -1.055 10 0 BAAERO CNC(=O)[C@H](C)[NH2+]CC(=O)NC(N)=O ZINC000042563116 173302485 /nfs/dbraw/zinc/30/24/85/173302485.db2.gz SRYOMPPCWCKFAK-BYPYZUCNSA-N 1 0 202.214 -2.095 10 0 BAAERO CNC(=O)[C@@H](C)[NH2+]CC(=O)NC(N)=O ZINC000042563118 173295096 /nfs/dbraw/zinc/29/50/96/173295096.db2.gz SRYOMPPCWCKFAK-SCSAIBSYSA-N 1 0 202.214 -2.095 10 0 BAAERO CNC(=O)[C@H](C)[NH2+]CC(=O)N1CCOCC1 ZINC000042569982 173302474 /nfs/dbraw/zinc/30/24/74/173302474.db2.gz HRUCZPOOTSXBBP-QMMMGPOBSA-N 1 0 229.280 -1.431 10 0 BAAERO CNC(=O)[C@@H](C)[NH2+]CC(=O)N1CCOCC1 ZINC000042569985 173294941 /nfs/dbraw/zinc/29/49/41/173294941.db2.gz HRUCZPOOTSXBBP-MRVPVSSYSA-N 1 0 229.280 -1.431 10 0 BAAERO CNC(=O)[C@H](C)[NH2+]CC(=O)N1CCN(C)CC1 ZINC000042570010 173302493 /nfs/dbraw/zinc/30/24/93/173302493.db2.gz YANJVWQRBQBIEU-VIFPVBQESA-N 1 0 242.323 -1.516 10 0 BAAERO CNC(=O)[C@@H](C)[NH2+]CC(=O)N1CCN(C)CC1 ZINC000042570013 173295297 /nfs/dbraw/zinc/29/52/97/173295297.db2.gz YANJVWQRBQBIEU-SECBINFHSA-N 1 0 242.323 -1.516 10 0 BAAERO CNC(=O)NC(=O)[C@H](C)[NH2+][C@@H](C)C(=O)N(C)C ZINC000042570844 173288622 /nfs/dbraw/zinc/28/86/22/173288622.db2.gz XYVGBPHFGQQFCH-BQBZGAKWSA-N 1 0 244.295 -1.103 10 0 BAAERO CNC(=O)NC(=O)[C@@H](C)[NH2+][C@@H](C)C(=O)N(C)C ZINC000042570847 173288408 /nfs/dbraw/zinc/28/84/08/173288408.db2.gz XYVGBPHFGQQFCH-RQJHMYQMSA-N 1 0 244.295 -1.103 10 0 BAAERO CNC(=O)NC(=O)[C@H](C)[NH2+][C@H](C)C(=O)N(C)C ZINC000042570850 173288527 /nfs/dbraw/zinc/28/85/27/173288527.db2.gz XYVGBPHFGQQFCH-NKWVEPMBSA-N 1 0 244.295 -1.103 10 0 BAAERO CNC(=O)NC(=O)[C@@H](C)[NH2+][C@H](C)C(=O)N(C)C ZINC000042570852 173288312 /nfs/dbraw/zinc/28/83/12/173288312.db2.gz XYVGBPHFGQQFCH-RNFRBKRXSA-N 1 0 244.295 -1.103 10 0 BAAERO C[C@@H]([NH2+][C@@H](C)C(=O)N(C)C)C(=O)NC(N)=O ZINC000042570857 188121174 /nfs/dbraw/zinc/12/11/74/188121174.db2.gz VZJOVQNQRLNGIV-RITPCOANSA-N 1 0 230.268 -1.364 10 0 BAAERO CNC(=O)[C@H](C)NC(=O)CN1CC[NH2+]CC1 ZINC000042573017 173301655 /nfs/dbraw/zinc/30/16/55/173301655.db2.gz BAEUAMWLQNRSLQ-QMMMGPOBSA-N 1 0 228.296 -1.858 10 0 BAAERO CNC(=O)[C@H](C)NC(=O)[C@@H](C)N1CC[NH2+]CC1 ZINC000042574432 173302111 /nfs/dbraw/zinc/30/21/11/173302111.db2.gz IERXMIQXIUTRLQ-DTWKUNHWSA-N 1 0 242.323 -1.469 10 0 BAAERO CNC(=O)[C@@H](C)NC(=O)[C@@H](C)N1CC[NH2+]CC1 ZINC000042574435 173294756 /nfs/dbraw/zinc/29/47/56/173294756.db2.gz IERXMIQXIUTRLQ-RKDXNWHRSA-N 1 0 242.323 -1.469 10 0 BAAERO CNC(=O)[C@H](C)NC(=O)[C@H](C)N1CC[NH2+]CC1 ZINC000042574437 173302140 /nfs/dbraw/zinc/30/21/40/173302140.db2.gz IERXMIQXIUTRLQ-IUCAKERBSA-N 1 0 242.323 -1.469 10 0 BAAERO CNC(=O)[C@@H](C)NC(=O)[C@H](C)N1CC[NH2+]CC1 ZINC000042574440 173294719 /nfs/dbraw/zinc/29/47/19/173294719.db2.gz IERXMIQXIUTRLQ-BDAKNGLRSA-N 1 0 242.323 -1.469 10 0 BAAERO CNC(=O)[C@H](C)NC(=O)C(=O)N1CC[NH2+]CC1 ZINC000042576022 173301675 /nfs/dbraw/zinc/30/16/75/173301675.db2.gz FHBXQTSZIIAWFJ-ZETCQYMHSA-N 1 0 242.279 -2.331 10 0 BAAERO CNC(=O)[C@@H](C)NC(=O)C(=O)N1CC[NH2+]CC1 ZINC000042576024 173294267 /nfs/dbraw/zinc/29/42/67/173294267.db2.gz FHBXQTSZIIAWFJ-SSDOTTSWSA-N 1 0 242.279 -2.331 10 0 BAAERO CC(C)NC(=O)CN(C)C(=O)C(=O)NCC[NH3+] ZINC000042600819 167046992 /nfs/dbraw/zinc/04/69/92/167046992.db2.gz GSXPJHGRWGJLJD-UHFFFAOYSA-N 1 0 244.295 -1.956 10 0 BAAERO CC(=O)N1CCCN(S(=O)(=O)CC[NH3+])CC1 ZINC000042680581 188120246 /nfs/dbraw/zinc/12/02/46/188120246.db2.gz PAFOQSRGDSCWGR-UHFFFAOYSA-N 1 0 249.336 -1.171 10 0 BAAERO CN1CC(=O)N(CCN2CC[NH2+]CC2)C1=O ZINC000043500027 172975078 /nfs/dbraw/zinc/97/50/78/172975078.db2.gz NDLALHYGFLCQKH-UHFFFAOYSA-N 1 0 226.280 -1.214 10 0 BAAERO O=c1ccn(CCN2CC[NH2+]CC2)c(=O)[nH]1 ZINC000043500033 183004270 /nfs/dbraw/zinc/00/42/70/183004270.db2.gz HUIKNHKUEXQJPP-UHFFFAOYSA-N 1 0 224.264 -1.558 10 0 BAAERO C[NH2+]CCC(=O)N1CCS(=O)(=O)CC1 ZINC000043600144 173339725 /nfs/dbraw/zinc/33/97/25/173339725.db2.gz UZSPUZHTHJKQES-UHFFFAOYSA-N 1 0 220.294 -1.147 10 0 BAAERO O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1C[NH2+]CCO1 ZINC000043707617 182306990 /nfs/dbraw/zinc/30/69/90/182306990.db2.gz PSXMHVLVSIDTBZ-SFYZADRCSA-N 1 0 248.304 -1.722 10 0 BAAERO O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H]1C[NH2+]CCO1 ZINC000043707618 182338198 /nfs/dbraw/zinc/33/81/98/182338198.db2.gz PSXMHVLVSIDTBZ-YUMQZZPRSA-N 1 0 248.304 -1.722 10 0 BAAERO O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1C[NH2+]CCO1 ZINC000043707619 182307277 /nfs/dbraw/zinc/30/72/77/182307277.db2.gz PSXMHVLVSIDTBZ-HTQZYQBOSA-N 1 0 248.304 -1.722 10 0 BAAERO O=C(N[C@H]1CCS(=O)(=O)C1)[C@H]1C[NH2+]CCO1 ZINC000043707620 182338557 /nfs/dbraw/zinc/33/85/57/182338557.db2.gz PSXMHVLVSIDTBZ-JGVFFNPUSA-N 1 0 248.304 -1.722 10 0 BAAERO CN(C)C(=O)CNC(=O)[C@@H]1C[NH2+]CCO1 ZINC000043707983 172368723 /nfs/dbraw/zinc/36/87/23/172368723.db2.gz HWOLRVVWMSEQMZ-ZETCQYMHSA-N 1 0 215.253 -1.821 10 0 BAAERO CN(C)C(=O)CNC(=O)[C@H]1C[NH2+]CCO1 ZINC000043707984 172368728 /nfs/dbraw/zinc/36/87/28/172368728.db2.gz HWOLRVVWMSEQMZ-SSDOTTSWSA-N 1 0 215.253 -1.821 10 0 BAAERO CNC(=O)CN(C)C(=O)[C@@H]1C[NH2+]CCO1 ZINC000043707999 173266082 /nfs/dbraw/zinc/26/60/82/173266082.db2.gz IZESEIYENHLKNU-ZETCQYMHSA-N 1 0 215.253 -1.821 10 0 BAAERO CNC(=O)CN(C)C(=O)[C@H]1C[NH2+]CCO1 ZINC000043708000 173266289 /nfs/dbraw/zinc/26/62/89/173266289.db2.gz IZESEIYENHLKNU-SSDOTTSWSA-N 1 0 215.253 -1.821 10 0 BAAERO CC(C)(CO)NC(=O)[C@@H]1C[NH2+]CCO1 ZINC000043708015 188296469 /nfs/dbraw/zinc/29/64/69/188296469.db2.gz JBLUJKDQFIGBIR-ZETCQYMHSA-N 1 0 202.254 -1.138 10 0 BAAERO CC(C)(CO)NC(=O)[C@H]1C[NH2+]CCO1 ZINC000043708016 187268397 /nfs/dbraw/zinc/26/83/97/187268397.db2.gz JBLUJKDQFIGBIR-SSDOTTSWSA-N 1 0 202.254 -1.138 10 0 BAAERO C[C@@H](NC(=O)[C@@H]1C[NH2+]CCO1)C(N)=O ZINC000043713377 384299208 /nfs/dbraw/zinc/29/92/08/384299208.db2.gz QXQSULBRDYZSCQ-RITPCOANSA-N 1 0 201.226 -2.035 10 0 BAAERO C[C@@H](NC(=O)[C@H]1C[NH2+]CCO1)C(N)=O ZINC000043713383 385199233 /nfs/dbraw/zinc/19/92/33/385199233.db2.gz QXQSULBRDYZSCQ-PHDIDXHHSA-N 1 0 201.226 -2.035 10 0 BAAERO O=C(NCc1nc[nH]n1)[C@@H]1C[NH2+]CCO1 ZINC000043799533 182271735 /nfs/dbraw/zinc/27/17/35/182271735.db2.gz OBJZRCJKUXOVFH-LURJTMIESA-N 1 0 211.225 -1.591 10 0 BAAERO O=C(NCc1nc[nH]n1)[C@H]1C[NH2+]CCO1 ZINC000043799535 182272461 /nfs/dbraw/zinc/27/24/61/182272461.db2.gz OBJZRCJKUXOVFH-ZCFIWIBFSA-N 1 0 211.225 -1.591 10 0 BAAERO O=C(NC[C@@H]1COCCO1)[C@@H]1C[NH2+]CCO1 ZINC000043799655 182229881 /nfs/dbraw/zinc/22/98/81/182229881.db2.gz NSGPDBWFKQDMOL-BDAKNGLRSA-N 1 0 230.264 -1.494 10 0 BAAERO O=C(NC[C@@H]1COCCO1)[C@H]1C[NH2+]CCO1 ZINC000043799657 182229640 /nfs/dbraw/zinc/22/96/40/182229640.db2.gz NSGPDBWFKQDMOL-RKDXNWHRSA-N 1 0 230.264 -1.494 10 0 BAAERO O=C(NC[C@H]1COCCO1)[C@@H]1C[NH2+]CCO1 ZINC000043799660 182246855 /nfs/dbraw/zinc/24/68/55/182246855.db2.gz NSGPDBWFKQDMOL-IUCAKERBSA-N 1 0 230.264 -1.494 10 0 BAAERO O=C(NC[C@H]1COCCO1)[C@H]1C[NH2+]CCO1 ZINC000043799663 182246727 /nfs/dbraw/zinc/24/67/27/182246727.db2.gz NSGPDBWFKQDMOL-DTWKUNHWSA-N 1 0 230.264 -1.494 10 0 BAAERO CC(C)(NC(=O)[C@@H]1C[NH2+]CCO1)C(N)=O ZINC000043800498 187292918 /nfs/dbraw/zinc/29/29/18/187292918.db2.gz MUYPKODHWPFPPI-LURJTMIESA-N 1 0 215.253 -1.645 10 0 BAAERO C[N@@H+]1CC[C@H](NC(=O)[C@@H]2C[NH2+]CCO2)C1 ZINC000043801369 187292780 /nfs/dbraw/zinc/29/27/80/187292780.db2.gz RUSNFTPIDIHLPR-IUCAKERBSA-N 1 0 213.281 -1.205 10 0 BAAERO CNC(=O)[C@H](C)NC(=O)[C@@H]1C[NH2+]CCO1 ZINC000043801386 173302039 /nfs/dbraw/zinc/30/20/39/173302039.db2.gz KRMICXBKPQVENQ-BQBZGAKWSA-N 1 0 215.253 -1.775 10 0 BAAERO CNC(=O)[C@H](C)NC(=O)[C@H]1C[NH2+]CCO1 ZINC000043801391 173302151 /nfs/dbraw/zinc/30/21/51/173302151.db2.gz KRMICXBKPQVENQ-NKWVEPMBSA-N 1 0 215.253 -1.775 10 0 BAAERO CC1(C)O[C@@H]2O[C@H]([C@H](O)C[NH3+])[C@@H](O)[C@@H]2O1 ZINC000044135634 344399155 /nfs/dbraw/zinc/39/91/55/344399155.db2.gz VQSYZAHTGHBFKW-YQXRAVKXSA-N 1 0 219.237 -1.457 10 0 BAAERO CC1(C)O[C@@H]2[C@H](O)[C@@H]([C@H](O)C[NH3+])O[C@H]2O1 ZINC000044135637 344399316 /nfs/dbraw/zinc/39/93/16/344399316.db2.gz VQSYZAHTGHBFKW-PVFLNQBWSA-N 1 0 219.237 -1.457 10 0 BAAERO CC1(C)O[C@@H]2O[C@H]([C@H](O)C[NH3+])[C@H](O)[C@@H]2O1 ZINC000044135640 344399130 /nfs/dbraw/zinc/39/91/30/344399130.db2.gz VQSYZAHTGHBFKW-OMKQZNDVSA-N 1 0 219.237 -1.457 10 0 BAAERO CC1(C)O[C@@H]2[C@@H](O)[C@@H]([C@H](O)C[NH3+])O[C@H]2O1 ZINC000044135643 344399367 /nfs/dbraw/zinc/39/93/67/344399367.db2.gz VQSYZAHTGHBFKW-UOLFYFMNSA-N 1 0 219.237 -1.457 10 0 BAAERO OCC[N@@H+]1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO ZINC000044168948 183077098 /nfs/dbraw/zinc/07/70/98/183077098.db2.gz IBAQFPQHRJAVAV-VGRMVHKJSA-N 1 0 207.226 -3.262 10 0 in-vitro BAAERO Cc1cn([C@H]2C[C@H]([NH3+])[C@@H](CO)O2)c(=O)nc1N ZINC000044171339 343493675 /nfs/dbraw/zinc/49/36/75/343493675.db2.gz XEBUITLLHBSNAH-XLPZGREQSA-N 1 0 240.263 -1.259 10 0 BAAERO CNC(=O)CN[C@]1(C)CCS(=O)(=O)C1 ZINC000044299006 173278536 /nfs/dbraw/zinc/27/85/36/173278536.db2.gz RAXJRWIGYHWSHL-MRVPVSSYSA-N 1 0 220.294 -1.101 10 0 BAAERO [NH3+]CC1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1 ZINC000044514542 181365360 /nfs/dbraw/zinc/36/53/60/181365360.db2.gz KPAXKHZFFYZDOC-ZJUUUORDSA-N 1 0 248.348 -1.185 10 0 BAAERO [NH3+]CC1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1 ZINC000044514544 181364892 /nfs/dbraw/zinc/36/48/92/181364892.db2.gz KPAXKHZFFYZDOC-UWVGGRQHSA-N 1 0 248.348 -1.185 10 0 BAAERO [NH3+]CC1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000044514546 181364743 /nfs/dbraw/zinc/36/47/43/181364743.db2.gz KPAXKHZFFYZDOC-NXEZZACHSA-N 1 0 248.348 -1.185 10 0 BAAERO [NH3+]CC1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000044514548 181365445 /nfs/dbraw/zinc/36/54/45/181365445.db2.gz KPAXKHZFFYZDOC-VHSXEESVSA-N 1 0 248.348 -1.185 10 0 BAAERO CC[NH2+]CC(=O)N1CCS(=O)(=O)CC1 ZINC000044647433 170109281 /nfs/dbraw/zinc/10/92/81/170109281.db2.gz HEZCHOUOBUGXIL-UHFFFAOYSA-N 1 0 220.294 -1.147 10 0 BAAERO [NH3+]CCOCCOCCN1C(=O)C=CC1=O ZINC000044831087 358394749 /nfs/dbraw/zinc/39/47/49/358394749.db2.gz SHDYDABQVJGHLD-UHFFFAOYSA-N 1 0 228.248 -1.097 10 0 BAAERO 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/nfs/dbraw/zinc/88/04/66/582880466.db2.gz JBBDPPZRMOBNER-VIFPVBQESA-N 1 0 213.237 -1.272 10 0 BAAERO C[NH2+][C@](C)(CCN1C(=O)CCC1=O)C(N)=O ZINC000045461193 631837677 /nfs/dbraw/zinc/83/76/77/631837677.db2.gz HBENXDXCOSSWEN-SNVBAGLBSA-N 1 0 227.264 -1.011 10 0 BAAERO C[NH2+][C@@](C)(CCN1C(=O)CCC1=O)C(N)=O ZINC000045461195 640567340 /nfs/dbraw/zinc/56/73/40/640567340.db2.gz HBENXDXCOSSWEN-JTQLQIEISA-N 1 0 227.264 -1.011 10 0 BAAERO Cn1c(=O)cc(N2CCC[NH2+]CC2)[nH]c1=O ZINC000045949826 180610924 /nfs/dbraw/zinc/61/09/24/180610924.db2.gz BQRGGJDUQMWJHH-UHFFFAOYSA-N 1 0 224.264 -1.127 10 0 BAAERO COC(=O)CNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000048246407 173601398 /nfs/dbraw/zinc/60/13/98/173601398.db2.gz LPQAXCAUHQUYJU-WDSKDSINSA-N 1 0 202.210 -2.002 10 0 BAAERO COC(=O)CNC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000048246410 173601744 /nfs/dbraw/zinc/60/17/44/173601744.db2.gz LPQAXCAUHQUYJU-NTSWFWBYSA-N 1 0 202.210 -2.002 10 0 BAAERO COC(=O)CNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000048246413 173600552 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169242192 /nfs/dbraw/zinc/24/21/92/169242192.db2.gz HCLMTMGMVJFCGF-SSDOTTSWSA-N 1 0 244.295 -1.908 10 0 BAAERO CCCNC(=O)[C@H](C)NC(=O)C(=O)NCC[NH3+] ZINC000049192216 169246282 /nfs/dbraw/zinc/24/62/82/169246282.db2.gz HCLMTMGMVJFCGF-ZETCQYMHSA-N 1 0 244.295 -1.908 10 0 BAAERO CCNC(=O)[C@@H](C)N[C@H]1CC(=O)NC1=O ZINC000049199992 170089563 /nfs/dbraw/zinc/08/95/63/170089563.db2.gz BOXJCRNKIATIHN-RITPCOANSA-N 1 0 213.237 -1.484 10 0 BAAERO CC(C)[C@@H](C[NH+](C)C)NC(=O)[C@H](N)CC(N)=O ZINC000049220618 167395358 /nfs/dbraw/zinc/39/53/58/167395358.db2.gz SNRFXRZDORUPQB-RKDXNWHRSA-N 1 0 244.339 -1.109 10 0 BAAERO CC(C)[C@@H](C[NH+](C)C)NC(=O)[C@@H](N)CC(N)=O ZINC000049220626 167395397 /nfs/dbraw/zinc/39/53/97/167395397.db2.gz SNRFXRZDORUPQB-DTWKUNHWSA-N 1 0 244.339 -1.109 10 0 BAAERO C[C@H](CN1CCOCC1)[NH2+]CC(=O)NC(N)=O ZINC000049505305 176668039 /nfs/dbraw/zinc/66/80/39/176668039.db2.gz AQLUQFAWCUHUIU-MRVPVSSYSA-N 1 0 244.295 -1.508 10 0 BAAERO NC(=O)C[C@H](N)C(=O)NCC[NH+]1CCCCC1 ZINC000049575519 181244286 /nfs/dbraw/zinc/24/42/86/181244286.db2.gz DFSNOVKKRFJISU-VIFPVBQESA-N 1 0 242.323 -1.209 10 0 BAAERO CCOC(=O)CN(C)C(=O)CN1CC[NH2+]CC1 ZINC000049607833 170213367 /nfs/dbraw/zinc/21/33/67/170213367.db2.gz CSUDZLAUVYNVGF-UHFFFAOYSA-N 1 0 243.307 -1.087 10 0 BAAERO C[NH2+]CCS(=O)(=O)N1CCOCC1 ZINC000049629827 173357928 /nfs/dbraw/zinc/35/79/28/173357928.db2.gz WYDRPKDWXYGLSB-UHFFFAOYSA-N 1 0 208.283 -1.132 10 0 BAAERO C[NH2+]CCS(=O)(=O)N1CCN(C)CC1 ZINC000049629834 173357765 /nfs/dbraw/zinc/35/77/65/173357765.db2.gz JVHXDJMWBIBWJL-UHFFFAOYSA-N 1 0 221.326 -1.217 10 0 BAAERO C[NH2+]CCS(=O)(=O)N1CCNC(=O)C1 ZINC000049629862 173357852 /nfs/dbraw/zinc/35/78/52/173357852.db2.gz JNAVJCSLVQTDIN-UHFFFAOYSA-N 1 0 221.282 -2.033 10 0 BAAERO C[NH2+]CCS(=O)(=O)N1CCC(O)CC1 ZINC000049630021 173357538 /nfs/dbraw/zinc/35/75/38/173357538.db2.gz UQICAFAJHWUAQZ-UHFFFAOYSA-N 1 0 222.310 -1.008 10 0 BAAERO C[NH2+]CCS(=O)(=O)N1CCC[C@H](O)C1 ZINC000049630336 173357495 /nfs/dbraw/zinc/35/74/95/173357495.db2.gz RQHZYJXWHOVJKL-QMMMGPOBSA-N 1 0 222.310 -1.008 10 0 BAAERO C[NH2+]CCS(=O)(=O)N1CCC[C@@H](O)C1 ZINC000049630337 173357361 /nfs/dbraw/zinc/35/73/61/173357361.db2.gz RQHZYJXWHOVJKL-MRVPVSSYSA-N 1 0 222.310 -1.008 10 0 BAAERO O=C1CN(S(=O)(=O)C2CC[NH2+]CC2)CCN1 ZINC000049632225 182764215 /nfs/dbraw/zinc/76/42/15/182764215.db2.gz IJEOSDYOQXTWBT-UHFFFAOYSA-N 1 0 247.320 -1.500 10 0 BAAERO [NH3+]CCNC(=O)CN1CCS(=O)CC1 ZINC000049691415 181394310 /nfs/dbraw/zinc/39/43/10/181394310.db2.gz IKNXCTFVHWTQKQ-UHFFFAOYSA-N 1 0 219.310 -1.874 10 0 BAAERO C[NH2+]C[C@H](O)CN1CCS(=O)CC1 ZINC000049691659 173376513 /nfs/dbraw/zinc/37/65/13/173376513.db2.gz NTESUIJZNDFKKD-QMMMGPOBSA-N 1 0 206.311 -1.369 10 0 BAAERO C[NH2+]C[C@@H](O)CN1CCS(=O)CC1 ZINC000049691660 173365098 /nfs/dbraw/zinc/36/50/98/173365098.db2.gz NTESUIJZNDFKKD-MRVPVSSYSA-N 1 0 206.311 -1.369 10 0 BAAERO [NH3+]CCNC(=O)C(=O)N1CCS(=O)CC1 ZINC000049692458 181393852 /nfs/dbraw/zinc/39/38/52/181393852.db2.gz YMGYHLWGXCPROC-UHFFFAOYSA-N 1 0 233.293 -2.348 10 0 BAAERO [NH3+]CCCS(=O)(=O)N1CCS(=O)CC1 ZINC000049692677 181384940 /nfs/dbraw/zinc/38/49/40/181384940.db2.gz ZTMTYGFXPKWREH-UHFFFAOYSA-N 1 0 240.350 -1.271 10 0 BAAERO [NH3+]CC(=O)NCC(=O)N1CCS(=O)CC1 ZINC000049692719 181350449 /nfs/dbraw/zinc/35/04/49/181350449.db2.gz PHVQSAXGMISSFO-UHFFFAOYSA-N 1 0 233.293 -2.348 10 0 BAAERO O=C([C@H]1C[C@@H](O)C[NH2+]1)N1CCS(=O)CC1 ZINC000049692779 182642268 /nfs/dbraw/zinc/64/22/68/182642268.db2.gz FNTWWUVBFJNJGR-HTQZYQBOSA-N 1 0 232.305 -1.700 10 0 BAAERO C[NH2+]CCS(=O)(=O)N1CCS(=O)CC1 ZINC000049693050 173357870 /nfs/dbraw/zinc/35/78/70/173357870.db2.gz KCFTZHDLSJOJGC-UHFFFAOYSA-N 1 0 240.350 -1.400 10 0 BAAERO CCNC(=O)CN(C)CC(=O)N(C)CCC[NH3+] ZINC000049726126 170054466 /nfs/dbraw/zinc/05/44/66/170054466.db2.gz RTCSROOJGPWUNF-UHFFFAOYSA-N 1 0 244.339 -1.139 10 0 BAAERO OC[C@H](O)C[NH2+]CCN1CCOCC1 ZINC000049812911 183142626 /nfs/dbraw/zinc/14/26/26/183142626.db2.gz WFLGIYBTFCFCOW-SECBINFHSA-N 1 0 204.270 -1.739 10 0 BAAERO C[C@H](O)[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000050026808 571764663 /nfs/dbraw/zinc/76/46/63/571764663.db2.gz ZOKVLMBYDSIDKG-BIIVOSGPSA-N 1 0 247.295 -1.607 10 0 endogenous,in-vitro BAAERO [NH3+]CCCC[C@@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000050026957 571765610 /nfs/dbraw/zinc/76/56/10/571765610.db2.gz SBMNPABNWKXNBJ-NKWVEPMBSA-N 1 0 233.268 -1.996 10 0 endogenous,in-man BAAERO [NH3+]CCCC[C@H](NC(=O)[C@H]([NH3+])CO)C(=O)[O-] ZINC000050027394 571767654 /nfs/dbraw/zinc/76/76/54/571767654.db2.gz SBMNPABNWKXNBJ-RQJHMYQMSA-N 1 0 233.268 -1.996 10 0 endogenous,in-man BAAERO [NH3+]CCCC[C@@H](NC(=O)[C@H]([NH3+])CO)C(=O)[O-] ZINC000050027407 571767724 /nfs/dbraw/zinc/76/77/24/571767724.db2.gz SBMNPABNWKXNBJ-RNFRBKRXSA-N 1 0 233.268 -1.996 10 0 endogenous,in-man BAAERO C[C@H](O)[C@@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000050027631 177006296 /nfs/dbraw/zinc/00/62/96/177006296.db2.gz YKRQRPFODDJQTC-BIIVOSGPSA-N 1 0 247.295 -1.607 10 0 endogenous,in-man BAAERO C[C@H](O)[C@@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000050027663 574415077 /nfs/dbraw/zinc/41/50/77/574415077.db2.gz YKRQRPFODDJQTC-XLPZGREQSA-N 1 0 247.295 -1.607 10 0 endogenous,in-vitro BAAERO CNC(=O)NC(=O)[C@H](C)n1cc(C[NH3+])nn1 ZINC000050224646 173288713 /nfs/dbraw/zinc/28/87/13/173288713.db2.gz ATPHKWPTYMQXSO-YFKPBYRVSA-N 1 0 226.240 -1.247 10 0 BAAERO CNC(=O)NC(=O)[C@@H](C)n1cc(C[NH3+])nn1 ZINC000050224647 173288103 /nfs/dbraw/zinc/28/81/03/173288103.db2.gz ATPHKWPTYMQXSO-RXMQYKEDSA-N 1 0 226.240 -1.247 10 0 BAAERO CC(C)NC(=O)NC(=O)Cn1cc(C[NH3+])nn1 ZINC000050224741 167070633 /nfs/dbraw/zinc/07/06/33/167070633.db2.gz DNZHXURXXUGOHE-UHFFFAOYSA-N 1 0 240.267 -1.029 10 0 BAAERO CCCNC(=O)NC(=O)Cn1cc(C[NH3+])nn1 ZINC000050224773 169236360 /nfs/dbraw/zinc/23/63/60/169236360.db2.gz QUCCLVOSSBCFBF-UHFFFAOYSA-N 1 0 240.267 -1.027 10 0 BAAERO CNC(=O)NC(=O)Cn1cc(C[NH3+])nn1 ZINC000050224803 173287653 /nfs/dbraw/zinc/28/76/53/173287653.db2.gz CFIMGQNCMBOZSW-UHFFFAOYSA-N 1 0 212.213 -1.808 10 0 BAAERO [NH3+][C@H]1CCN(C(=O)[C@@H]2COCCO2)C1 ZINC000050228134 383983026 /nfs/dbraw/zinc/98/30/26/383983026.db2.gz UNDHLAGJIIKJOQ-YUMQZZPRSA-N 1 0 200.238 -1.039 10 0 BAAERO [NH3+][C@H]1CCN(C(=O)[C@H]2COCCO2)C1 ZINC000050228136 383982975 /nfs/dbraw/zinc/98/29/75/383982975.db2.gz UNDHLAGJIIKJOQ-JGVFFNPUSA-N 1 0 200.238 -1.039 10 0 BAAERO COCCNC(=O)NC(=O)CN1CC[C@H]([NH3+])C1 ZINC000050242711 174323985 /nfs/dbraw/zinc/32/39/85/174323985.db2.gz CLQZXDMJEHFWDW-QMMMGPOBSA-N 1 0 244.295 -1.508 10 0 BAAERO COCCNC(=O)NC(=O)CN1CC[C@@H]([NH3+])C1 ZINC000050242712 174323884 /nfs/dbraw/zinc/32/38/84/174323884.db2.gz CLQZXDMJEHFWDW-MRVPVSSYSA-N 1 0 244.295 -1.508 10 0 BAAERO [NH3+][C@H]1CCN(CCN2C(=O)CNC2=O)C1 ZINC000050243095 181650231 /nfs/dbraw/zinc/65/02/31/181650231.db2.gz ATANGXFQYCGEFV-ZETCQYMHSA-N 1 0 212.253 -1.429 10 0 BAAERO NC(=O)NC(=O)CCN1CC[C@@H]([NH3+])C1 ZINC000050243122 181253558 /nfs/dbraw/zinc/25/35/58/181253558.db2.gz UNXSQVFRYHQIAG-ZCFIWIBFSA-N 1 0 200.242 -1.396 10 0 BAAERO NC(=O)NC(=O)CCN1CC[C@H]([NH3+])C1 ZINC000050243123 181252991 /nfs/dbraw/zinc/25/29/91/181252991.db2.gz UNXSQVFRYHQIAG-LURJTMIESA-N 1 0 200.242 -1.396 10 0 BAAERO Nc1nc(N)nc(CN2CC[C@@H]([NH3+])C2)n1 ZINC000050243334 181784656 /nfs/dbraw/zinc/78/46/56/181784656.db2.gz DBVUXDJQUSZQKX-RXMQYKEDSA-N 1 0 209.257 -1.431 10 0 BAAERO COC(=O)NC(=O)CN1CC[C@H]([NH3+])C1 ZINC000050243344 384609289 /nfs/dbraw/zinc/60/92/89/384609289.db2.gz PQHRSKBQDCWQOE-LURJTMIESA-N 1 0 201.226 -1.098 10 0 BAAERO COC(=O)NC(=O)CN1CC[C@@H]([NH3+])C1 ZINC000050243345 383985864 /nfs/dbraw/zinc/98/58/64/383985864.db2.gz PQHRSKBQDCWQOE-ZCFIWIBFSA-N 1 0 201.226 -1.098 10 0 BAAERO CN1CCN(C(=O)CN2CC[C@H]([NH3+])C2)CC1 ZINC000050243394 173067448 /nfs/dbraw/zinc/06/74/48/173067448.db2.gz IDRLRHSSAKQYQU-JTQLQIEISA-N 1 0 226.324 -1.207 10 0 BAAERO CN1CCN(C(=O)CN2CC[C@@H]([NH3+])C2)CC1 ZINC000050243395 173066646 /nfs/dbraw/zinc/06/66/46/173066646.db2.gz IDRLRHSSAKQYQU-SNVBAGLBSA-N 1 0 226.324 -1.207 10 0 BAAERO CNC(=O)NC(=O)[C@H](C)[NH2+][C@@H]1CCCNC1=O ZINC000050396258 173288625 /nfs/dbraw/zinc/28/86/25/173288625.db2.gz LGHRWEVNRSICMA-NKWVEPMBSA-N 1 0 242.279 -1.301 10 0 BAAERO CNC(=O)NC(=O)[C@@H](C)[NH2+][C@@H]1CCCNC1=O ZINC000050396259 173288270 /nfs/dbraw/zinc/28/82/70/173288270.db2.gz LGHRWEVNRSICMA-RNFRBKRXSA-N 1 0 242.279 -1.301 10 0 BAAERO CNC(=O)NC(=O)[C@H](C)[NH2+][C@H]1CCCNC1=O ZINC000050396260 173288959 /nfs/dbraw/zinc/28/89/59/173288959.db2.gz LGHRWEVNRSICMA-BQBZGAKWSA-N 1 0 242.279 -1.301 10 0 BAAERO CNC(=O)NC(=O)[C@@H](C)[NH2+][C@H]1CCCNC1=O ZINC000050396261 173288128 /nfs/dbraw/zinc/28/81/28/173288128.db2.gz LGHRWEVNRSICMA-RQJHMYQMSA-N 1 0 242.279 -1.301 10 0 BAAERO O=C(N[C@@H]1CCCNC1=O)[C@@H]1C[NH2+]CCO1 ZINC000050397720 182294880 /nfs/dbraw/zinc/29/48/80/182294880.db2.gz YVMVIVPKUOJXKM-SFYZADRCSA-N 1 0 227.264 -1.630 10 0 BAAERO C[NH2+]CC(=O)N1CC[NH+]([C@@H](C)C(=O)[O-])CC1 ZINC000051660882 173326000 /nfs/dbraw/zinc/32/60/00/173326000.db2.gz ILLLHKJCUGSRBB-QMMMGPOBSA-N 1 0 229.280 -1.177 10 0 BAAERO C[NH2+]CC(=O)N1CC[NH+]([C@H](C)C(=O)[O-])CC1 ZINC000051660884 173327090 /nfs/dbraw/zinc/32/70/90/173327090.db2.gz ILLLHKJCUGSRBB-MRVPVSSYSA-N 1 0 229.280 -1.177 10 0 BAAERO NC(=O)C[C@@H](N)C(=O)NC1CCC([NH3+])CC1 ZINC000051694766 181241828 /nfs/dbraw/zinc/24/18/28/181241828.db2.gz SPSQKUVUWCBADA-KAVNDROISA-N 1 0 228.296 -1.425 10 0 BAAERO NC(=O)C[C@H](N)C(=O)NC1CCC([NH3+])CC1 ZINC000051694768 181244347 /nfs/dbraw/zinc/24/43/47/181244347.db2.gz SPSQKUVUWCBADA-RRQHEKLDSA-N 1 0 228.296 -1.425 10 0 BAAERO CNC(=O)CCN(CC(N)=O)C1CC[NH2+]CC1 ZINC000051761571 173251842 /nfs/dbraw/zinc/25/18/42/173251842.db2.gz PQIBSKIKMXNABH-UHFFFAOYSA-N 1 0 242.323 -1.338 10 0 BAAERO C[C@@H]1CCC[NH2+][C@@H]1C(=O)NCCS(N)(=O)=O ZINC000051792814 176111816 /nfs/dbraw/zinc/11/18/16/176111816.db2.gz KGFOPUYXTFZXFE-SFYZADRCSA-N 1 0 249.336 -1.221 10 0 BAAERO C[C@H]1CCC[NH2+][C@@H]1C(=O)NCCS(N)(=O)=O ZINC000051792816 177112973 /nfs/dbraw/zinc/11/29/73/177112973.db2.gz KGFOPUYXTFZXFE-YUMQZZPRSA-N 1 0 249.336 -1.221 10 0 BAAERO C[C@@H]1CCC[NH2+][C@H]1C(=O)NCCS(N)(=O)=O ZINC000051792817 176112352 /nfs/dbraw/zinc/11/23/52/176112352.db2.gz KGFOPUYXTFZXFE-HTQZYQBOSA-N 1 0 249.336 -1.221 10 0 BAAERO C[C@H]1CCC[NH2+][C@H]1C(=O)NCCS(N)(=O)=O ZINC000051792819 177112874 /nfs/dbraw/zinc/11/28/74/177112874.db2.gz KGFOPUYXTFZXFE-JGVFFNPUSA-N 1 0 249.336 -1.221 10 0 BAAERO COCCNC(=O)NC(=O)C[N@H+](C)C[C@H](C)O ZINC000051821383 174323880 /nfs/dbraw/zinc/32/38/80/174323880.db2.gz JHAJUZSKYBHIHC-QMMMGPOBSA-N 1 0 247.295 -1.229 10 0 BAAERO COCCNC(=O)NC(=O)C[N@H+](C)C[C@@H](C)O ZINC000051821384 174324438 /nfs/dbraw/zinc/32/44/38/174324438.db2.gz JHAJUZSKYBHIHC-MRVPVSSYSA-N 1 0 247.295 -1.229 10 0 BAAERO Cn1nc(OC[C@H]2CCC[NH2+]2)c(=O)n(C)c1=O ZINC000051866321 180807624 /nfs/dbraw/zinc/80/76/24/180807624.db2.gz OFONPSFHCNUCIG-SSDOTTSWSA-N 1 0 240.263 -1.390 10 0 BAAERO C[NH2+]CCOc1nn(C)c(=O)n(C)c1=O ZINC000051866861 173357574 /nfs/dbraw/zinc/35/75/74/173357574.db2.gz NVOXGQFMPYMQOQ-UHFFFAOYSA-N 1 0 214.225 -1.923 10 0 BAAERO C[NH2+]C[C@H](C)Oc1nn(C)c(=O)n(C)c1=O ZINC000051867677 173376273 /nfs/dbraw/zinc/37/62/73/173376273.db2.gz QWJVWHFUUQLOPF-LURJTMIESA-N 1 0 228.252 -1.534 10 0 BAAERO C[NH2+]C[C@@H](C)Oc1nn(C)c(=O)n(C)c1=O ZINC000051867680 173364911 /nfs/dbraw/zinc/36/49/11/173364911.db2.gz QWJVWHFUUQLOPF-ZCFIWIBFSA-N 1 0 228.252 -1.534 10 0 BAAERO Cn1nc(OCC[NH3+])c(=O)n(C)c1=O ZINC000051870270 386496509 /nfs/dbraw/zinc/49/65/09/386496509.db2.gz CYDXINMTSUUFLF-UHFFFAOYSA-N 1 0 200.198 -2.184 10 0 BAAERO NC(=O)NC(=O)C[N@@H+]1CC[C@@H](CO)C1 ZINC000051886647 350543369 /nfs/dbraw/zinc/54/33/69/350543369.db2.gz OHHHBPJHTQUTAS-ZCFIWIBFSA-N 1 0 201.226 -1.505 10 0 BAAERO NC(=O)NC(=O)C[N@@H+]1CC[C@H](CO)C1 ZINC000051886648 350543641 /nfs/dbraw/zinc/54/36/41/350543641.db2.gz OHHHBPJHTQUTAS-LURJTMIESA-N 1 0 201.226 -1.505 10 0 BAAERO [NH3+]CCNC(=O)C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000051989954 181392834 /nfs/dbraw/zinc/39/28/34/181392834.db2.gz LYUHAOONVRWLMA-SFYZADRCSA-N 1 0 229.280 -1.519 10 0 BAAERO [NH3+]CCNC(=O)C(=O)N[C@@H]1CCCC[C@H]1O ZINC000051989956 181393372 /nfs/dbraw/zinc/39/33/72/181393372.db2.gz LYUHAOONVRWLMA-HTQZYQBOSA-N 1 0 229.280 -1.519 10 0 BAAERO [NH3+]CCNC(=O)C(=O)N[C@H]1CCCC[C@@H]1O ZINC000051989958 181393530 /nfs/dbraw/zinc/39/35/30/181393530.db2.gz LYUHAOONVRWLMA-YUMQZZPRSA-N 1 0 229.280 -1.519 10 0 BAAERO [NH3+]CCNC(=O)C(=O)N[C@H]1CCCC[C@H]1O ZINC000051989960 181393618 /nfs/dbraw/zinc/39/36/18/181393618.db2.gz LYUHAOONVRWLMA-JGVFFNPUSA-N 1 0 229.280 -1.519 10 0 BAAERO [NH3+]CC(=O)NCC(=O)N[C@@H]1CCCC[C@@H]1O ZINC000052009521 181352866 /nfs/dbraw/zinc/35/28/66/181352866.db2.gz BYWHMPQVYIYOPH-SFYZADRCSA-N 1 0 229.280 -1.519 10 0 BAAERO [NH3+]CC(=O)NCC(=O)N[C@@H]1CCCC[C@H]1O ZINC000052009524 181351346 /nfs/dbraw/zinc/35/13/46/181351346.db2.gz BYWHMPQVYIYOPH-HTQZYQBOSA-N 1 0 229.280 -1.519 10 0 BAAERO [NH3+]CC(=O)NCC(=O)N[C@H]1CCCC[C@@H]1O ZINC000052009527 181351824 /nfs/dbraw/zinc/35/18/24/181351824.db2.gz BYWHMPQVYIYOPH-YUMQZZPRSA-N 1 0 229.280 -1.519 10 0 BAAERO [NH3+]CC(=O)NCC(=O)N[C@H]1CCCC[C@H]1O ZINC000052009530 181351493 /nfs/dbraw/zinc/35/14/93/181351493.db2.gz BYWHMPQVYIYOPH-JGVFFNPUSA-N 1 0 229.280 -1.519 10 0 BAAERO O=C(N[C@@H]1CC[NH2+]C1)[C@@H]1COCCO1 ZINC000052092810 350916515 /nfs/dbraw/zinc/91/65/15/350916515.db2.gz JAAXZCLRUUMRKB-SFYZADRCSA-N 1 0 200.238 -1.120 10 0 BAAERO O=C(N[C@@H]1CC[NH2+]C1)[C@H]1COCCO1 ZINC000052092812 350916485 /nfs/dbraw/zinc/91/64/85/350916485.db2.gz JAAXZCLRUUMRKB-HTQZYQBOSA-N 1 0 200.238 -1.120 10 0 BAAERO CS(=O)(=O)CCC(=O)N[C@@H]1CC[NH2+]C1 ZINC000052092846 175420290 /nfs/dbraw/zinc/42/02/90/175420290.db2.gz DFIBMVWCPOKTAB-SSDOTTSWSA-N 1 0 220.294 -1.101 10 0 BAAERO O=C(N[C@@H]1CC[NH2+]C1)[C@@H]1CCS(=O)(=O)C1 ZINC000052092927 182303532 /nfs/dbraw/zinc/30/35/32/182303532.db2.gz VZLZJTXHNJYXND-HTQZYQBOSA-N 1 0 232.305 -1.101 10 0 BAAERO O=C(N[C@@H]1CC[NH2+]C1)[C@H]1CCS(=O)(=O)C1 ZINC000052092929 182304722 /nfs/dbraw/zinc/30/47/22/182304722.db2.gz VZLZJTXHNJYXND-JGVFFNPUSA-N 1 0 232.305 -1.101 10 0 BAAERO O=C(N[C@@H]1CC[NH2+]C1)c1cc(=O)[nH]c(=O)[nH]1 ZINC000052093073 182304165 /nfs/dbraw/zinc/30/41/65/182304165.db2.gz RKSPNZQMJDVQPE-RXMQYKEDSA-N 1 0 224.220 -1.433 10 0 BAAERO O=C(N[C@@H]1CC[NH2+]C1)c1c[nH]c(=O)[nH]c1=O ZINC000052093137 182304288 /nfs/dbraw/zinc/30/42/88/182304288.db2.gz CNEDVOHZIUVAFZ-RXMQYKEDSA-N 1 0 224.220 -1.845 10 0 BAAERO O=C(N[C@H]1CC[NH2+]C1)c1c[nH]c(=O)[nH]c1=O ZINC000052093138 182336342 /nfs/dbraw/zinc/33/63/42/182336342.db2.gz CNEDVOHZIUVAFZ-YFKPBYRVSA-N 1 0 224.220 -1.845 10 0 BAAERO O=C(N[C@@H]1CC[NH2+]C1)c1c[nH]c(=O)cn1 ZINC000052093149 182304206 /nfs/dbraw/zinc/30/42/06/182304206.db2.gz SGFOAAMCXSJKOV-ZCFIWIBFSA-N 1 0 208.221 -1.138 10 0 BAAERO C[C@@H]1C[C@@H]1NC(=O)C(=O)N1CC[NH2+]CC1 ZINC000052297767 176398731 /nfs/dbraw/zinc/39/87/31/176398731.db2.gz JZUYTOXKJIJRPI-SFYZADRCSA-N 1 0 211.265 -1.057 10 0 BAAERO 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CNC(=O)[C@H](C)N1CCOC[C@@H]1C[NH3+] ZINC000159551432 350890919 /nfs/dbraw/zinc/89/09/19/350890919.db2.gz IHKLXGNNDONNOT-YUMQZZPRSA-N 1 0 201.270 -1.220 10 0 BAAERO CNC(=O)[C@@H](C)N1CCOC[C@@H]1C[NH3+] ZINC000159551583 350891373 /nfs/dbraw/zinc/89/13/73/350891373.db2.gz IHKLXGNNDONNOT-SFYZADRCSA-N 1 0 201.270 -1.220 10 0 BAAERO COC[C@@H]([NH3+])C(=O)N[C@@H](C)CN1CCOCC1 ZINC000159649914 345453302 /nfs/dbraw/zinc/45/33/02/345453302.db2.gz ZNMQZVBIFKMXFC-VHSXEESVSA-N 1 0 245.323 -1.203 10 0 BAAERO COC[C@@H]([NH3+])C(=O)N[C@H](C)CN1CCOCC1 ZINC000159650017 345453189 /nfs/dbraw/zinc/45/31/89/345453189.db2.gz ZNMQZVBIFKMXFC-NXEZZACHSA-N 1 0 245.323 -1.203 10 0 BAAERO COC[C@H]([NH3+])C(=O)N[C@@H](C)CN1CCOCC1 ZINC000159650190 345453512 /nfs/dbraw/zinc/45/35/12/345453512.db2.gz ZNMQZVBIFKMXFC-UWVGGRQHSA-N 1 0 245.323 -1.203 10 0 BAAERO COC[C@H]([NH3+])C(=O)N[C@H](C)CN1CCOCC1 ZINC000159650328 345453489 /nfs/dbraw/zinc/45/34/89/345453489.db2.gz ZNMQZVBIFKMXFC-ZJUUUORDSA-N 1 0 245.323 -1.203 10 0 BAAERO CNS(=O)(=O)N1CCO[C@H](C[NH3+])C1 ZINC000160148030 353309231 /nfs/dbraw/zinc/30/92/31/353309231.db2.gz CWAGBAHWDSGZJB-ZCFIWIBFSA-N 1 0 209.271 -1.890 10 0 BAAERO CNS(=O)(=O)N1CCO[C@@H](C[NH3+])C1 ZINC000160148161 353309153 /nfs/dbraw/zinc/30/91/53/353309153.db2.gz CWAGBAHWDSGZJB-LURJTMIESA-N 1 0 209.271 -1.890 10 0 BAAERO CNS(=O)(=O)N1C[C@@H]2CC[NH2+][C@@H]2C1 ZINC000160251875 355760610 /nfs/dbraw/zinc/76/06/10/355760610.db2.gz MSYWVTZKZASFFR-NKWVEPMBSA-N 1 0 205.283 -1.256 10 0 BAAERO CNS(=O)(=O)N1C[C@H]2C[NH2+]C[C@@H]2C1 ZINC000160912488 359018640 /nfs/dbraw/zinc/01/86/40/359018640.db2.gz XSTMRHLSTPUNCW-RNFRBKRXSA-N 1 0 205.283 -1.398 10 0 BAAERO CNS(=O)(=O)N1C[C@@H]2C[NH2+]C[C@H]2C1 ZINC000160912605 359018659 /nfs/dbraw/zinc/01/86/59/359018659.db2.gz XSTMRHLSTPUNCW-BQBZGAKWSA-N 1 0 205.283 -1.398 10 0 BAAERO [NH3+]CCS(=O)(=O)Nc1ccc(=O)[nH]n1 ZINC000161071716 360501897 /nfs/dbraw/zinc/50/18/97/360501897.db2.gz XDQWVBBGOPYJQY-UHFFFAOYSA-N 1 0 218.238 -1.530 10 0 BAAERO CNS(=O)(=O)N1CCOC[C@@H]1C[NH3+] ZINC000161092671 360521864 /nfs/dbraw/zinc/52/18/64/360521864.db2.gz RCJKTDGNMHYQCR-LURJTMIESA-N 1 0 209.271 -1.890 10 0 BAAERO CNS(=O)(=O)N1CCOC[C@H]1C[NH3+] ZINC000161092773 360521738 /nfs/dbraw/zinc/52/17/38/360521738.db2.gz RCJKTDGNMHYQCR-ZCFIWIBFSA-N 1 0 209.271 -1.890 10 0 BAAERO NS(=O)(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000161165345 388758171 /nfs/dbraw/zinc/75/81/71/388758171.db2.gz XDJWQVHDYJUCTR-SSDOTTSWSA-N 1 0 205.283 -1.030 10 0 BAAERO NS(=O)(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000161165483 385744218 /nfs/dbraw/zinc/74/42/18/385744218.db2.gz XDJWQVHDYJUCTR-ZETCQYMHSA-N 1 0 205.283 -1.030 10 0 BAAERO CCN(CC)C(=O)CNC(=O)[C@H]([NH3+])COC ZINC000161607675 632103725 /nfs/dbraw/zinc/10/37/25/632103725.db2.gz IVFLRPSNVLPKHX-MRVPVSSYSA-N 1 0 231.296 -1.055 10 0 BAAERO CCN(CC)C(=O)CNC(=O)[C@@H]([NH3+])COC ZINC000161607812 632102788 /nfs/dbraw/zinc/10/27/88/632102788.db2.gz IVFLRPSNVLPKHX-QMMMGPOBSA-N 1 0 231.296 -1.055 10 0 BAAERO O=C(CNC(=O)C1C[NH2+]C1)N1CCCC1 ZINC000161611181 182120897 /nfs/dbraw/zinc/12/08/97/182120897.db2.gz ZNSAJLUPOKTVQM-UHFFFAOYSA-N 1 0 211.265 -1.056 10 0 BAAERO [NH3+]C[C@@H](O)c1nc(N2CCOCC2)no1 ZINC000162220918 632560401 /nfs/dbraw/zinc/56/04/01/632560401.db2.gz FRYGHOPWJSKECI-ZCFIWIBFSA-N 1 0 214.225 -1.102 10 0 BAAERO [NH3+]C[C@H](O)c1nc(N2CCOCC2)no1 ZINC000162221022 632559589 /nfs/dbraw/zinc/55/95/89/632559589.db2.gz FRYGHOPWJSKECI-LURJTMIESA-N 1 0 214.225 -1.102 10 0 BAAERO NS(=O)(=O)NCCN1CC[NH2+]CC1 ZINC000162323559 387871916 /nfs/dbraw/zinc/87/19/16/387871916.db2.gz DPWVPGLVRMEQRS-UHFFFAOYSA-N 1 0 208.287 -2.315 10 0 BAAERO NS(=O)(=O)N[C@@H]1C[NH+]2CCC1CC2 ZINC000163207800 371951371 /nfs/dbraw/zinc/95/13/71/371951371.db2.gz XAOVHRSQQDDMEH-SSDOTTSWSA-N 1 0 205.283 -1.126 10 0 BAAERO NS(=O)(=O)N[C@H]1C[NH+]2CCC1CC2 ZINC000163207893 371950618 /nfs/dbraw/zinc/95/06/18/371950618.db2.gz XAOVHRSQQDDMEH-ZETCQYMHSA-N 1 0 205.283 -1.126 10 0 BAAERO C[NH+](C)C[C@@H]1C[C@H](O)CN1S(N)(=O)=O ZINC000163939062 346583947 /nfs/dbraw/zinc/58/39/47/346583947.db2.gz LIEFEDQATMFVSK-BQBZGAKWSA-N 1 0 223.298 -1.813 10 0 BAAERO C[NH+](C)C[C@H]1C[C@H](O)CN1S(N)(=O)=O ZINC000163939184 346583850 /nfs/dbraw/zinc/58/38/50/346583850.db2.gz LIEFEDQATMFVSK-RQJHMYQMSA-N 1 0 223.298 -1.813 10 0 BAAERO C[NH+](C)C[C@@H]1C[C@@H](O)CN1S(N)(=O)=O ZINC000163939293 346583909 /nfs/dbraw/zinc/58/39/09/346583909.db2.gz LIEFEDQATMFVSK-NKWVEPMBSA-N 1 0 223.298 -1.813 10 0 BAAERO C[NH+](C)C[C@H]1C[C@@H](O)CN1S(N)(=O)=O ZINC000163939391 346584050 /nfs/dbraw/zinc/58/40/50/346584050.db2.gz LIEFEDQATMFVSK-RNFRBKRXSA-N 1 0 223.298 -1.813 10 0 BAAERO CS(=O)(=O)N1CCC([NH3+])(CO)CC1 ZINC000164093233 175426994 /nfs/dbraw/zinc/42/69/94/175426994.db2.gz ILDOSXURXQNSPR-UHFFFAOYSA-N 1 0 208.283 -1.268 10 0 BAAERO CN(C)S(=O)(=O)N1CCNC[C@@H]1C[NH3+] ZINC000164632449 346613471 /nfs/dbraw/zinc/61/34/71/346613471.db2.gz ZMBQLAMTQHVSOZ-ZETCQYMHSA-N 1 0 222.314 -1.975 10 0 BAAERO CN(C)S(=O)(=O)N1CCNC[C@H]1C[NH3+] ZINC000164632567 346614154 /nfs/dbraw/zinc/61/41/54/346614154.db2.gz ZMBQLAMTQHVSOZ-SSDOTTSWSA-N 1 0 222.314 -1.975 10 0 BAAERO [NH3+][C@@H](CCCC[NH2+]C[C@@H](O)CO)C(=O)[O-] ZINC000164947007 385327348 /nfs/dbraw/zinc/32/73/48/385327348.db2.gz YACLTUWSWMFZMM-SFYZADRCSA-N 1 0 220.269 -1.489 10 0 BAAERO [NH3+][C@@H](CCCC[NH2+]C[C@H](O)CO)C(=O)[O-] ZINC000164947128 385326904 /nfs/dbraw/zinc/32/69/04/385326904.db2.gz YACLTUWSWMFZMM-YUMQZZPRSA-N 1 0 220.269 -1.489 10 0 BAAERO O=S1(=O)CCN(CC2C[NH2+]C2)CC1 ZINC000165015920 342868429 /nfs/dbraw/zinc/86/84/29/342868429.db2.gz FNHWEFSQRYSIHR-UHFFFAOYSA-N 1 0 204.295 -1.064 10 0 BAAERO C[NH+]1CCN(CCCS(N)(=O)=O)CC1 ZINC000165308666 640554341 /nfs/dbraw/zinc/55/43/41/640554341.db2.gz VZJFWFUSEFIIGK-UHFFFAOYSA-N 1 0 221.326 -1.088 10 0 BAAERO [NH3+]C[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)CCO1 ZINC000165625599 385405089 /nfs/dbraw/zinc/40/50/89/385405089.db2.gz PFEBDKXSOJYWHM-HTQZYQBOSA-N 1 0 227.264 -1.691 10 0 BAAERO [NH3+]C[C@H]1CN(C(=O)[C@H]2CNC(=O)C2)CCO1 ZINC000165625720 135489681 /nfs/dbraw/zinc/48/96/81/135489681.db2.gz PFEBDKXSOJYWHM-SFYZADRCSA-N 1 0 227.264 -1.691 10 0 BAAERO [NH3+]C[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CCO1 ZINC000165625850 385405106 /nfs/dbraw/zinc/40/51/06/385405106.db2.gz PFEBDKXSOJYWHM-JGVFFNPUSA-N 1 0 227.264 -1.691 10 0 BAAERO [NH3+]C[C@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CCO1 ZINC000165625962 135490146 /nfs/dbraw/zinc/49/01/46/135490146.db2.gz PFEBDKXSOJYWHM-YUMQZZPRSA-N 1 0 227.264 -1.691 10 0 BAAERO CS(=O)(=O)[C@@H]1C[NH2+]CCN1CCO ZINC000166040862 343563089 /nfs/dbraw/zinc/56/30/89/343563089.db2.gz FVQRRSXHJDHNKC-SSDOTTSWSA-N 1 0 208.283 -1.745 10 0 BAAERO CS(=O)(=O)[C@H]1C[NH2+]CCN1CCO ZINC000166040973 344409980 /nfs/dbraw/zinc/40/99/80/344409980.db2.gz FVQRRSXHJDHNKC-ZETCQYMHSA-N 1 0 208.283 -1.745 10 0 BAAERO O=C(Nc1nnns1)[C@@H]1C[NH2+]CCO1 ZINC000166335738 344864744 /nfs/dbraw/zinc/86/47/44/344864744.db2.gz DYYCSWAESKFPKQ-BYPYZUCNSA-N 1 0 215.238 -1.140 10 0 BAAERO O=C(Nc1nnns1)[C@H]1C[NH2+]CCO1 ZINC000166335833 344864591 /nfs/dbraw/zinc/86/45/91/344864591.db2.gz DYYCSWAESKFPKQ-SCSAIBSYSA-N 1 0 215.238 -1.140 10 0 BAAERO COC[C@H]([NH3+])C(=O)Nc1nnns1 ZINC000166337696 344861989 /nfs/dbraw/zinc/86/19/89/344861989.db2.gz GOQXAPUGNHRPIW-VKHMYHEASA-N 1 0 203.227 -1.155 10 0 BAAERO COC[C@@H]([NH3+])C(=O)Nc1nnns1 ZINC000166337816 344861676 /nfs/dbraw/zinc/86/16/76/344861676.db2.gz GOQXAPUGNHRPIW-GSVOUGTGSA-N 1 0 203.227 -1.155 10 0 BAAERO C[C@@H](C[NH3+])N1CCN(S(N)(=O)=O)CC1 ZINC000167395906 346243476 /nfs/dbraw/zinc/24/34/76/346243476.db2.gz RGPNHLHZLDFHIY-ZETCQYMHSA-N 1 0 222.314 -1.845 10 0 BAAERO C[C@H](C[NH3+])N1CCN(S(N)(=O)=O)CC1 ZINC000167396007 346243283 /nfs/dbraw/zinc/24/32/83/346243283.db2.gz RGPNHLHZLDFHIY-SSDOTTSWSA-N 1 0 222.314 -1.845 10 0 BAAERO Cn1ncc(C[NH3+])c1NS(N)(=O)=O ZINC000167398280 346243603 /nfs/dbraw/zinc/24/36/03/346243603.db2.gz GINIMKRYGMTDAT-UHFFFAOYSA-N 1 0 205.243 -1.506 10 0 BAAERO Cn1cc(C[NH3+])c(NS(N)(=O)=O)n1 ZINC000167398980 346243684 /nfs/dbraw/zinc/24/36/84/346243684.db2.gz KKEBFMIEAHZAIG-UHFFFAOYSA-N 1 0 205.243 -1.506 10 0 BAAERO C[C@@H]1C[C@@H]2C[NH2+]C[C@@H]2N1S(N)(=O)=O ZINC000167509961 346256285 /nfs/dbraw/zinc/25/62/85/346256285.db2.gz SGLPSBHZSJQPHG-QYNIQEEDSA-N 1 0 205.283 -1.128 10 0 BAAERO C[C@@H]1C[C@H]2C[NH2+]C[C@@H]2N1S(N)(=O)=O ZINC000167510183 346256562 /nfs/dbraw/zinc/25/65/62/346256562.db2.gz SGLPSBHZSJQPHG-VQVTYTSYSA-N 1 0 205.283 -1.128 10 0 BAAERO C[C@@H]1[C@@H]2C[NH2+]C[C@@H]2CN1S(N)(=O)=O ZINC000167530089 346262118 /nfs/dbraw/zinc/26/21/18/346262118.db2.gz OLVCJAOVAFAENR-QYNIQEEDSA-N 1 0 205.283 -1.270 10 0 BAAERO C[C@@H]1[C@H]2C[NH2+]C[C@@H]2CN1S(N)(=O)=O ZINC000167530306 346262199 /nfs/dbraw/zinc/26/21/99/346262199.db2.gz OLVCJAOVAFAENR-FSDSQADBSA-N 1 0 205.283 -1.270 10 0 BAAERO C[C@H]([NH3+])[C@@H]1CN(S(N)(=O)=O)CCO1 ZINC000167538785 346265230 /nfs/dbraw/zinc/26/52/30/346265230.db2.gz RYNSYFWSQLAVKK-WDSKDSINSA-N 1 0 209.271 -1.762 10 0 BAAERO C[C@@H]([NH3+])[C@@H]1CN(S(N)(=O)=O)CCO1 ZINC000167538904 346265426 /nfs/dbraw/zinc/26/54/26/346265426.db2.gz RYNSYFWSQLAVKK-RITPCOANSA-N 1 0 209.271 -1.762 10 0 BAAERO C[C@H]([NH3+])[C@H]1CN(S(N)(=O)=O)CCO1 ZINC000167539014 346265454 /nfs/dbraw/zinc/26/54/54/346265454.db2.gz RYNSYFWSQLAVKK-NTSWFWBYSA-N 1 0 209.271 -1.762 10 0 BAAERO C[C@@H]([NH3+])[C@H]1CN(S(N)(=O)=O)CCO1 ZINC000167539122 346265457 /nfs/dbraw/zinc/26/54/57/346265457.db2.gz RYNSYFWSQLAVKK-PHDIDXHHSA-N 1 0 209.271 -1.762 10 0 BAAERO C[C@@H]1CO[C@H](C[NH3+])CN1S(N)(=O)=O ZINC000167568861 346279665 /nfs/dbraw/zinc/27/96/65/346279665.db2.gz VFWNPAIDZMWJFP-PHDIDXHHSA-N 1 0 209.271 -1.762 10 0 BAAERO C[C@H]1CO[C@H](C[NH3+])CN1S(N)(=O)=O ZINC000167568946 346279614 /nfs/dbraw/zinc/27/96/14/346279614.db2.gz VFWNPAIDZMWJFP-NTSWFWBYSA-N 1 0 209.271 -1.762 10 0 BAAERO C[C@@H]1CO[C@@H](C[NH3+])CN1S(N)(=O)=O ZINC000167569024 346279594 /nfs/dbraw/zinc/27/95/94/346279594.db2.gz VFWNPAIDZMWJFP-RITPCOANSA-N 1 0 209.271 -1.762 10 0 BAAERO C[C@H]1CO[C@@H](C[NH3+])CN1S(N)(=O)=O ZINC000167569110 346279681 /nfs/dbraw/zinc/27/96/81/346279681.db2.gz VFWNPAIDZMWJFP-WDSKDSINSA-N 1 0 209.271 -1.762 10 0 BAAERO NC(=[NH2+])[C@@H]1CCCCN1S(N)(=O)=O ZINC000167585338 346283597 /nfs/dbraw/zinc/28/35/97/346283597.db2.gz VUOGJUGYAOFRAN-YFKPBYRVSA-N 1 0 206.271 -1.020 10 0 BAAERO NC(=[NH2+])[C@H]1CCCN(S(N)(=O)=O)C1 ZINC000167585477 346283354 /nfs/dbraw/zinc/28/33/54/346283354.db2.gz MOKDRLUOWJROOV-YFKPBYRVSA-N 1 0 206.271 -1.162 10 0 BAAERO NC(=[NH2+])[C@@H]1CCCN(S(N)(=O)=O)C1 ZINC000167585592 346283281 /nfs/dbraw/zinc/28/32/81/346283281.db2.gz MOKDRLUOWJROOV-RXMQYKEDSA-N 1 0 206.271 -1.162 10 0 BAAERO NC(=[NH2+])C1CCN(S(N)(=O)=O)CC1 ZINC000167585715 346283183 /nfs/dbraw/zinc/28/31/83/346283183.db2.gz NUBDFQJBCNKZQQ-UHFFFAOYSA-N 1 0 206.271 -1.162 10 0 BAAERO NC(=[NH2+])c1c[nH]nc1NS(N)(=O)=O ZINC000167586746 346283369 /nfs/dbraw/zinc/28/33/69/346283369.db2.gz ZAVPOKPNIBYJNQ-UHFFFAOYSA-N 1 0 204.215 -1.691 10 0 BAAERO 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364085296 /nfs/dbraw/zinc/08/52/96/364085296.db2.gz MLTCODOPECQEIG-IONNQARKSA-N 1 0 201.270 -1.090 10 0 BAAERO CO[C@H]1CN(CC(N)=O)[C@@](C)(C[NH3+])C1 ZINC000630366797 364084943 /nfs/dbraw/zinc/08/49/43/364084943.db2.gz MLTCODOPECQEIG-VXNVDRBHSA-N 1 0 201.270 -1.090 10 0 BAAERO C[NH2+]CCOCCN(C)c1nnnn1C ZINC000630529107 364216115 /nfs/dbraw/zinc/21/61/15/364216115.db2.gz QOOPZSAEWOEBSA-UHFFFAOYSA-N 1 0 214.273 -1.118 10 0 BAAERO NC(=O)CNC(=O)[C@]12CCC[C@H]1C[NH2+]C2 ZINC000634741845 344163238 /nfs/dbraw/zinc/16/32/38/344163238.db2.gz QWOILPCAMDPIIT-XVKPBYJWSA-N 1 0 211.265 -1.022 10 0 BAAERO C[C@]1(C(=O)N[C@H]2CCCNC2=O)C[NH2+]CCO1 ZINC000637958426 351834595 /nfs/dbraw/zinc/83/45/95/351834595.db2.gz SEJDREFQYSKBDY-GZMMTYOYSA-N 1 0 241.291 -1.240 10 0 BAAERO C[C@@]1(C(=O)N[C@@H]2CCCNC2=O)C[NH2+]CCO1 ZINC000637958428 351834570 /nfs/dbraw/zinc/83/45/70/351834570.db2.gz SEJDREFQYSKBDY-KCJUWKMLSA-N 1 0 241.291 -1.240 10 0 BAAERO C[C@@]1(C(=O)N[C@H]2CCCNC2=O)C[NH2+]CCO1 ZINC000637958486 351834574 /nfs/dbraw/zinc/83/45/74/351834574.db2.gz SEJDREFQYSKBDY-KWQFWETISA-N 1 0 241.291 -1.240 10 0 BAAERO C[C@]1(C(=O)N[C@@H]2CCCNC2=O)C[NH2+]CCO1 ZINC000637958487 351834297 /nfs/dbraw/zinc/83/42/97/351834297.db2.gz SEJDREFQYSKBDY-LDYMZIIASA-N 1 0 241.291 -1.240 10 0 BAAERO C[C@]1(C(=O)N2CCO[C@H](CO)C2)C[NH2+]CCO1 ZINC000637987079 351860205 /nfs/dbraw/zinc/86/02/05/351860205.db2.gz OAJJWYXVCLKLQD-GXSJLCMTSA-N 1 0 244.291 -1.415 10 0 BAAERO C[C@@]1(C(=O)N2CCO[C@@H](CO)C2)C[NH2+]CCO1 ZINC000637987082 351860252 /nfs/dbraw/zinc/86/02/52/351860252.db2.gz OAJJWYXVCLKLQD-KOLCDFICSA-N 1 0 244.291 -1.415 10 0 BAAERO C[C@]1(C(=O)N2CCO[C@@H](CO)C2)C[NH2+]CCO1 ZINC000637987084 351860061 /nfs/dbraw/zinc/86/00/61/351860061.db2.gz OAJJWYXVCLKLQD-MWLCHTKSSA-N 1 0 244.291 -1.415 10 0 BAAERO C[C@@]1(C(=O)N2CCO[C@H](CO)C2)C[NH2+]CCO1 ZINC000637987085 351859950 /nfs/dbraw/zinc/85/99/50/351859950.db2.gz OAJJWYXVCLKLQD-ONGXEEELSA-N 1 0 244.291 -1.415 10 0 BAAERO CCC[C@H](NC(=O)[C@@H]1C[NH2+]CCOC1)C(N)=O ZINC000638445284 352254122 /nfs/dbraw/zinc/25/41/22/352254122.db2.gz FILIUUXAXLUVNP-BDAKNGLRSA-N 1 0 243.307 -1.007 10 0 BAAERO CCC[C@H](NC(=O)[C@H]1C[NH2+]CCOC1)C(N)=O ZINC000638445292 352254414 /nfs/dbraw/zinc/25/44/14/352254414.db2.gz FILIUUXAXLUVNP-IUCAKERBSA-N 1 0 243.307 -1.007 10 0 BAAERO C[NH2+]CCOCCNC(=O)[C@H]1CNC(=O)C1 ZINC000638580753 352411200 /nfs/dbraw/zinc/41/12/00/352411200.db2.gz VATLJZPAKIMTIQ-MRVPVSSYSA-N 1 0 229.280 -1.525 10 0 BAAERO C[NH2+]CCOCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000638580754 352411503 /nfs/dbraw/zinc/41/15/03/352411503.db2.gz VATLJZPAKIMTIQ-QMMMGPOBSA-N 1 0 229.280 -1.525 10 0 BAAERO C[NH2+]CCOCCN(C)C(=O)[C@H]1CNC(=O)C1 ZINC000638587363 352419376 /nfs/dbraw/zinc/41/93/76/352419376.db2.gz NHBQXANZNJUHMV-SECBINFHSA-N 1 0 243.307 -1.183 10 0 BAAERO C[NH2+]CCOCCN(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000638587364 352419083 /nfs/dbraw/zinc/41/90/83/352419083.db2.gz NHBQXANZNJUHMV-VIFPVBQESA-N 1 0 243.307 -1.183 10 0 BAAERO [NH3+]CCCOCCNC(=O)[C@H]1CNC(=O)C1 ZINC000638659425 352503990 /nfs/dbraw/zinc/50/39/90/352503990.db2.gz CMGLOVORRJWNJO-MRVPVSSYSA-N 1 0 229.280 -1.396 10 0 BAAERO [NH3+]CCCOCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000638659426 352503981 /nfs/dbraw/zinc/50/39/81/352503981.db2.gz CMGLOVORRJWNJO-QMMMGPOBSA-N 1 0 229.280 -1.396 10 0 BAAERO CN(CCOCC[NH3+])C(=O)[C@H]1CNC(=O)C1 ZINC000638677046 352516862 /nfs/dbraw/zinc/51/68/62/352516862.db2.gz BMUSLVWXYWUJCH-MRVPVSSYSA-N 1 0 229.280 -1.444 10 0 BAAERO CN(CCOCC[NH3+])C(=O)[C@@H]1CNC(=O)C1 ZINC000638677047 352516786 /nfs/dbraw/zinc/51/67/86/352516786.db2.gz BMUSLVWXYWUJCH-QMMMGPOBSA-N 1 0 229.280 -1.444 10 0 BAAERO COC[C@@H]([NH3+])C(=O)N(C)[C@H]1C[C@@H](C(N)=O)C1 ZINC000638696374 352534245 /nfs/dbraw/zinc/53/42/45/352534245.db2.gz BOLBHRYUGBVHEF-GJMOJQLCSA-N 1 0 229.280 -1.318 10 0 BAAERO COC[C@H]([NH3+])C(=O)N(C)[C@H]1C[C@@H](C(N)=O)C1 ZINC000638696381 352534312 /nfs/dbraw/zinc/53/43/12/352534312.db2.gz BOLBHRYUGBVHEF-RNJXMRFFSA-N 1 0 229.280 -1.318 10 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XAELIZHMODKQQR-SFYZADRCSA-N 1 0 229.280 -1.303 10 0 BAAERO CCN1CC[C@H](NC(=O)[C@@H]([NH3+])COC)C1=O ZINC000638826905 353001689 /nfs/dbraw/zinc/00/16/89/353001689.db2.gz XAELIZHMODKQQR-YUMQZZPRSA-N 1 0 229.280 -1.303 10 0 BAAERO C[C@H]1CN(C(=O)Cn2cnnn2)C[C@H]1C[NH3+] ZINC000638888410 353050272 /nfs/dbraw/zinc/05/02/72/353050272.db2.gz YDLOULDEHVYPMM-JGVFFNPUSA-N 1 0 224.268 -1.274 10 0 BAAERO C[C@@H]1CN(C(=O)Cn2cnnn2)C[C@@H]1C[NH3+] ZINC000638888411 353050115 /nfs/dbraw/zinc/05/01/15/353050115.db2.gz YDLOULDEHVYPMM-SFYZADRCSA-N 1 0 224.268 -1.274 10 0 BAAERO C[C@H]1CN(C(=O)Cn2cnnn2)C[C@@H]1C[NH3+] ZINC000638888412 353049933 /nfs/dbraw/zinc/04/99/33/353049933.db2.gz YDLOULDEHVYPMM-YUMQZZPRSA-N 1 0 224.268 -1.274 10 0 BAAERO COCCNC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643614409 383996539 /nfs/dbraw/zinc/99/65/39/383996539.db2.gz VPSRPKFBGCUQBE-MRVPVSSYSA-N 1 0 202.254 -1.015 10 0 BAAERO COCCNC(=O)[C@H]1C[NH2+]CCOC1 ZINC000643614410 383998581 /nfs/dbraw/zinc/99/85/81/383998581.db2.gz VPSRPKFBGCUQBE-QMMMGPOBSA-N 1 0 202.254 -1.015 10 0 BAAERO COC[C@@]1(C(=O)N2CCNC(=O)C2)CCC[NH2+]1 ZINC000643618245 384014892 /nfs/dbraw/zinc/01/48/92/384014892.db2.gz ILQAMJXOPRZMJF-LLVKDONJSA-N 1 0 241.291 -1.287 10 0 BAAERO COC[C@]1(C(=O)N2CCNC(=O)C2)CCC[NH2+]1 ZINC000643618246 384014477 /nfs/dbraw/zinc/01/44/77/384014477.db2.gz ILQAMJXOPRZMJF-NSHDSACASA-N 1 0 241.291 -1.287 10 0 BAAERO O=C([C@@H]1C[NH2+]CCOC1)N1CCNC(=O)C1 ZINC000643618481 384015103 /nfs/dbraw/zinc/01/51/03/384015103.db2.gz PVASYABGTHWHBP-MRVPVSSYSA-N 1 0 227.264 -1.819 10 0 BAAERO O=C([C@H]1C[NH2+]CCOC1)N1CCNC(=O)C1 ZINC000643618482 384014538 /nfs/dbraw/zinc/01/45/38/384014538.db2.gz PVASYABGTHWHBP-QMMMGPOBSA-N 1 0 227.264 -1.819 10 0 BAAERO CN(C)C(=O)CN(C)C(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643620407 384064302 /nfs/dbraw/zinc/06/43/02/384064302.db2.gz XTTHXPJLCCIWRU-SECBINFHSA-N 1 0 243.307 -1.231 10 0 BAAERO CN(C)C(=O)CN(C)C(=O)[C@H]1C[NH2+]CCOC1 ZINC000643620408 384063858 /nfs/dbraw/zinc/06/38/58/384063858.db2.gz XTTHXPJLCCIWRU-VIFPVBQESA-N 1 0 243.307 -1.231 10 0 BAAERO CNC(=O)CNC(=O)[C@@]1(COC)CCC[NH2+]1 ZINC000643620726 384080728 /nfs/dbraw/zinc/08/07/28/384080728.db2.gz KBFVCLQXGFFQCY-JTQLQIEISA-N 1 0 229.280 -1.383 10 0 BAAERO CNC(=O)CNC(=O)[C@]1(COC)CCC[NH2+]1 ZINC000643620727 384082140 /nfs/dbraw/zinc/08/21/40/384082140.db2.gz KBFVCLQXGFFQCY-SNVBAGLBSA-N 1 0 229.280 -1.383 10 0 BAAERO CN(C)C(=O)CNC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643621375 384094911 /nfs/dbraw/zinc/09/49/11/384094911.db2.gz HOVXFCMLXDWQOA-MRVPVSSYSA-N 1 0 229.280 -1.573 10 0 BAAERO CN(C)C(=O)CNC(=O)[C@H]1C[NH2+]CCOC1 ZINC000643621376 384094883 /nfs/dbraw/zinc/09/48/83/384094883.db2.gz HOVXFCMLXDWQOA-QMMMGPOBSA-N 1 0 229.280 -1.573 10 0 BAAERO COC[C@@]1(C(=O)NCC(=O)N(C)C)CCC[NH2+]1 ZINC000643621535 384091161 /nfs/dbraw/zinc/09/11/61/384091161.db2.gz JQLLMVMQNQPFDQ-LLVKDONJSA-N 1 0 243.307 -1.041 10 0 BAAERO COC[C@]1(C(=O)NCC(=O)N(C)C)CCC[NH2+]1 ZINC000643621536 384091742 /nfs/dbraw/zinc/09/17/42/384091742.db2.gz JQLLMVMQNQPFDQ-NSHDSACASA-N 1 0 243.307 -1.041 10 0 BAAERO CCNC(=O)CNC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643621616 384091020 /nfs/dbraw/zinc/09/10/20/384091020.db2.gz MDQDANCFXGROJU-MRVPVSSYSA-N 1 0 229.280 -1.525 10 0 BAAERO CCNC(=O)CNC(=O)[C@H]1C[NH2+]CCOC1 ZINC000643621617 384092449 /nfs/dbraw/zinc/09/24/49/384092449.db2.gz MDQDANCFXGROJU-QMMMGPOBSA-N 1 0 229.280 -1.525 10 0 BAAERO CCCNC(=O)CNC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643621785 384093498 /nfs/dbraw/zinc/09/34/98/384093498.db2.gz XTYMAWRYNMKREW-SECBINFHSA-N 1 0 243.307 -1.135 10 0 BAAERO CCCNC(=O)CNC(=O)[C@H]1C[NH2+]CCOC1 ZINC000643621786 384094737 /nfs/dbraw/zinc/09/47/37/384094737.db2.gz XTYMAWRYNMKREW-VIFPVBQESA-N 1 0 243.307 -1.135 10 0 BAAERO CCNC(=O)[C@@H](C)NC(=O)[C@H]1C[NH2+]CCOC1 ZINC000643621953 490115695 /nfs/dbraw/zinc/11/56/95/490115695.db2.gz LPQPBUDWPMIGIG-BDAKNGLRSA-N 1 0 243.307 -1.137 10 0 BAAERO CCNC(=O)[C@H](C)NC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643621954 490115996 /nfs/dbraw/zinc/11/59/96/490115996.db2.gz 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CS(=O)(=O)c1cnn([C@@H]2C[NH2+]C[C@@H]2O)c1 ZINC000725252309 538033792 /nfs/dbraw/zinc/03/37/92/538033792.db2.gz LRHHSWQMGDYEND-SFYZADRCSA-N 1 0 231.277 -1.208 10 0 BAAERO CS(=O)(=O)c1cnn([C@H]2C[NH2+]C[C@@H]2O)c1 ZINC000725252311 538033804 /nfs/dbraw/zinc/03/38/04/538033804.db2.gz LRHHSWQMGDYEND-YUMQZZPRSA-N 1 0 231.277 -1.208 10 0 BAAERO C[NH2+]C[C@@H](O)Cn1cc(S(C)(=O)=O)cn1 ZINC000725252505 538033834 /nfs/dbraw/zinc/03/38/34/538033834.db2.gz MMHZPIIBHVHJBZ-SSDOTTSWSA-N 1 0 233.293 -1.133 10 0 BAAERO C[NH2+]C[C@H](O)Cn1cc(S(C)(=O)=O)cn1 ZINC000725252506 538033011 /nfs/dbraw/zinc/03/30/11/538033011.db2.gz MMHZPIIBHVHJBZ-ZETCQYMHSA-N 1 0 233.293 -1.133 10 0 BAAERO CS(=O)(=O)c1cnn(C[C@@H](O)C[NH3+])c1 ZINC000725252969 538034542 /nfs/dbraw/zinc/03/45/42/538034542.db2.gz QDWHDXQFVFZBQK-LURJTMIESA-N 1 0 219.266 -1.394 10 0 BAAERO CS(=O)(=O)c1cnn(C[C@H](O)C[NH3+])c1 ZINC000725252970 538035099 /nfs/dbraw/zinc/03/50/99/538035099.db2.gz QDWHDXQFVFZBQK-ZCFIWIBFSA-N 1 0 219.266 -1.394 10 0 BAAERO CS(=O)(=O)c1cnn(CC[C@@H](O)C[NH3+])c1 ZINC000725253263 538036285 /nfs/dbraw/zinc/03/62/85/538036285.db2.gz SMASIUAJXKLLDS-SSDOTTSWSA-N 1 0 233.293 -1.004 10 0 BAAERO CS(=O)(=O)c1cnn(CC[C@H](O)C[NH3+])c1 ZINC000725253264 538036071 /nfs/dbraw/zinc/03/60/71/538036071.db2.gz SMASIUAJXKLLDS-ZETCQYMHSA-N 1 0 233.293 -1.004 10 0 BAAERO CS(=O)(=O)c1cnn(C[C@H](O)CC[NH3+])c1 ZINC000725253384 538037978 /nfs/dbraw/zinc/03/79/78/538037978.db2.gz UPHIIPCQTVYNIZ-SSDOTTSWSA-N 1 0 233.293 -1.004 10 0 BAAERO CS(=O)(=O)c1cnn(C[C@@H](O)CC[NH3+])c1 ZINC000725253385 538037503 /nfs/dbraw/zinc/03/75/03/538037503.db2.gz UPHIIPCQTVYNIZ-ZETCQYMHSA-N 1 0 233.293 -1.004 10 0 BAAERO C[C@@](O)(C[NH3+])Cn1cc(S(C)(=O)=O)cn1 ZINC000725253481 538038125 /nfs/dbraw/zinc/03/81/25/538038125.db2.gz WHIVDXSYDDBQGV-MRVPVSSYSA-N 1 0 233.293 -1.004 10 0 BAAERO C[C@](O)(C[NH3+])Cn1cc(S(C)(=O)=O)cn1 ZINC000725253482 538037551 /nfs/dbraw/zinc/03/75/51/538037551.db2.gz WHIVDXSYDDBQGV-QMMMGPOBSA-N 1 0 233.293 -1.004 10 0 BAAERO 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/nfs/dbraw/zinc/52/56/73/582525673.db2.gz JNFCWIUCIXHEMA-JGVFFNPUSA-N 1 0 201.270 -1.090 10 0 BAAERO C[C@H](C[NH3+])OCCN1CC[C@H]1C(N)=O ZINC000757144820 582525884 /nfs/dbraw/zinc/52/58/84/582525884.db2.gz JNFCWIUCIXHEMA-SFYZADRCSA-N 1 0 201.270 -1.090 10 0 BAAERO C[C@@H](C[NH3+])OCCN1CC[C@H]1C(N)=O ZINC000757144821 582525935 /nfs/dbraw/zinc/52/59/35/582525935.db2.gz JNFCWIUCIXHEMA-YUMQZZPRSA-N 1 0 201.270 -1.090 10 0 BAAERO NC(=O)[C@@H]1CCN1CC(=O)NCC[NH3+] ZINC000757144911 582526553 /nfs/dbraw/zinc/52/65/53/582526553.db2.gz JQVZMLRLFGVFDG-LURJTMIESA-N 1 0 200.242 -2.379 10 0 BAAERO NC(=O)[C@H]1CCN1CC(=O)NCC[NH3+] ZINC000757144922 582526601 /nfs/dbraw/zinc/52/66/01/582526601.db2.gz JQVZMLRLFGVFDG-ZCFIWIBFSA-N 1 0 200.242 -2.379 10 0 BAAERO COC[C@@](C)([NH3+])C(=O)N1CC[C@@H]1C(N)=O ZINC000757144940 582526579 /nfs/dbraw/zinc/52/65/79/582526579.db2.gz KGQHUVIFLPSVRC-HZGVNTEJSA-N 1 0 215.253 -1.564 10 0 BAAERO COC[C@@](C)([NH3+])C(=O)N1CC[C@H]1C(N)=O ZINC000757144961 582526677 /nfs/dbraw/zinc/52/66/77/582526677.db2.gz KGQHUVIFLPSVRC-IMTBSYHQSA-N 1 0 215.253 -1.564 10 0 BAAERO COC[C@](C)([NH3+])C(=O)N1CC[C@@H]1C(N)=O ZINC000757144965 582526595 /nfs/dbraw/zinc/52/65/95/582526595.db2.gz KGQHUVIFLPSVRC-MUWHJKNJSA-N 1 0 215.253 -1.564 10 0 BAAERO COC[C@](C)([NH3+])C(=O)N1CC[C@H]1C(N)=O ZINC000757144967 582526699 /nfs/dbraw/zinc/52/66/99/582526699.db2.gz KGQHUVIFLPSVRC-RCOVLWMOSA-N 1 0 215.253 -1.564 10 0 BAAERO NC(=O)[C@@H]1CCN1C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000757145339 582527571 /nfs/dbraw/zinc/52/75/71/582527571.db2.gz LBTBNFOVRDOEBZ-ACZMJKKPSA-N 1 0 213.237 -2.205 10 0 BAAERO NC(=O)[C@@H]1CCN1C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000757145359 582527446 /nfs/dbraw/zinc/52/74/46/582527446.db2.gz LBTBNFOVRDOEBZ-QYNIQEEDSA-N 1 0 213.237 -2.205 10 0 BAAERO NC(=O)[C@@H]1CCN1C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000757145367 582527365 /nfs/dbraw/zinc/52/73/65/582527365.db2.gz LBTBNFOVRDOEBZ-VQVTYTSYSA-N 1 0 213.237 -2.205 10 0 BAAERO NC(=O)[C@@H]1CCN1C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000757145373 582527213 /nfs/dbraw/zinc/52/72/13/582527213.db2.gz LBTBNFOVRDOEBZ-XVMARJQXSA-N 1 0 213.237 -2.205 10 0 BAAERO NC(=O)[C@H]1CCN1c1cc(C[NH3+])cnn1 ZINC000757145746 582528591 /nfs/dbraw/zinc/52/85/91/582528591.db2.gz LUYDINCLKOHPMQ-SSDOTTSWSA-N 1 0 207.237 -1.001 10 0 BAAERO NC(=O)[C@@H]1CCN1c1cc(C[NH3+])cnn1 ZINC000757145747 582528634 /nfs/dbraw/zinc/52/86/34/582528634.db2.gz LUYDINCLKOHPMQ-ZETCQYMHSA-N 1 0 207.237 -1.001 10 0 BAAERO NC(=O)[C@H]1CCN1c1ccc(C[NH3+])nn1 ZINC000757146317 582529657 /nfs/dbraw/zinc/52/96/57/582529657.db2.gz NXIPNJPYYKZDOR-SSDOTTSWSA-N 1 0 207.237 -1.001 10 0 BAAERO NC(=O)[C@@H]1CCN1c1ccc(C[NH3+])nn1 ZINC000757146321 582529800 /nfs/dbraw/zinc/52/98/00/582529800.db2.gz NXIPNJPYYKZDOR-ZETCQYMHSA-N 1 0 207.237 -1.001 10 0 BAAERO NNc1cc(N2CC[C@@H]2C(N)=O)nc[nH+]1 ZINC000757146848 586428907 /nfs/dbraw/zinc/42/89/07/586428907.db2.gz OXFMLRYZQXDGAT-RXMQYKEDSA-N 1 0 208.225 -1.174 10 0 BAAERO NNc1cc(N2CC[C@H]2C(N)=O)nc[nH+]1 ZINC000757146859 586428787 /nfs/dbraw/zinc/42/87/87/586428787.db2.gz OXFMLRYZQXDGAT-YFKPBYRVSA-N 1 0 208.225 -1.174 10 0 BAAERO NNc1nc(N2CC[C@@H]2C(N)=O)cc[nH+]1 ZINC000757147171 643327371 /nfs/dbraw/zinc/32/73/71/643327371.db2.gz PKZLLXJRMUSGIF-RXMQYKEDSA-N 1 0 208.225 -1.174 10 0 BAAERO NNc1nc(N2CC[C@H]2C(N)=O)cc[nH+]1 ZINC000757147182 582531390 /nfs/dbraw/zinc/53/13/90/582531390.db2.gz PKZLLXJRMUSGIF-YFKPBYRVSA-N 1 0 208.225 -1.174 10 0 BAAERO NC(=O)[C@H]1CCN1CCN1CC[NH2+]CC1 ZINC000757147346 586428826 /nfs/dbraw/zinc/42/88/26/586428826.db2.gz UOBRVSZCXVEKRC-SECBINFHSA-N 1 0 212.297 -1.549 10 0 BAAERO NC(=O)[C@@H]1CCN1CCN1CC[NH2+]CC1 ZINC000757147380 582531316 /nfs/dbraw/zinc/53/13/16/582531316.db2.gz UOBRVSZCXVEKRC-VIFPVBQESA-N 1 0 212.297 -1.549 10 0 BAAERO C[C@]1(O)CC[NH2+]C[C@H]1N1CC[C@@H]1C(N)=O ZINC000757148072 582531850 /nfs/dbraw/zinc/53/18/50/582531850.db2.gz WLLZXFCZDRLSQR-MRTMQBJTSA-N 1 0 213.281 -1.341 10 0 BAAERO C[C@]1(O)CC[NH2+]C[C@@H]1N1CC[C@H]1C(N)=O ZINC000757148073 582531992 /nfs/dbraw/zinc/53/19/92/582531992.db2.gz WLLZXFCZDRLSQR-NRPADANISA-N 1 0 213.281 -1.341 10 0 BAAERO C[C@]1(O)CC[NH2+]C[C@@H]1N1CC[C@@H]1C(N)=O ZINC000757148074 582532283 /nfs/dbraw/zinc/53/22/83/582532283.db2.gz WLLZXFCZDRLSQR-WEDXCCLWSA-N 1 0 213.281 -1.341 10 0 BAAERO C[C@]1(O)CC[NH2+]C[C@H]1N1CC[C@H]1C(N)=O ZINC000757148075 582532354 /nfs/dbraw/zinc/53/23/54/582532354.db2.gz WLLZXFCZDRLSQR-XKSSXDPKSA-N 1 0 213.281 -1.341 10 0 BAAERO O=S1(=O)CC[C@@]2(C1)NCCC1(C[NH2+]C1)O2 ZINC000757148207 582532017 /nfs/dbraw/zinc/53/20/17/582532017.db2.gz MXQNXMCXAONHSR-SECBINFHSA-N 1 0 232.305 -1.147 10 0 BAAERO O=S1(=O)CC[C@]2(C1)NCCC1(C[NH2+]C1)O2 ZINC000757148239 582532224 /nfs/dbraw/zinc/53/22/24/582532224.db2.gz MXQNXMCXAONHSR-VIFPVBQESA-N 1 0 232.305 -1.147 10 0 BAAERO NC(=O)[C@@H]1CCN1CC[C@@H]1C[NH2+]CCO1 ZINC000757148351 582532895 /nfs/dbraw/zinc/53/28/95/582532895.db2.gz WYGSJIWNUMPINJ-BDAKNGLRSA-N 1 0 213.281 -1.076 10 0 BAAERO NC(=O)[C@H]1CCN1CC[C@H]1C[NH2+]CCO1 ZINC000757148353 582533166 /nfs/dbraw/zinc/53/31/66/582533166.db2.gz WYGSJIWNUMPINJ-DTWKUNHWSA-N 1 0 213.281 -1.076 10 0 BAAERO NC(=O)[C@@H]1CCN1CC[C@H]1C[NH2+]CCO1 ZINC000757148355 582533184 /nfs/dbraw/zinc/53/31/84/582533184.db2.gz WYGSJIWNUMPINJ-IUCAKERBSA-N 1 0 213.281 -1.076 10 0 BAAERO NC(=O)[C@H]1CCN1CC[C@@H]1C[NH2+]CCO1 ZINC000757148359 582532627 /nfs/dbraw/zinc/53/26/27/582532627.db2.gz WYGSJIWNUMPINJ-RKDXNWHRSA-N 1 0 213.281 -1.076 10 0 BAAERO NC(=O)[C@H]1CCN1CCOCCC[NH3+] ZINC000757148641 582532568 /nfs/dbraw/zinc/53/25/68/582532568.db2.gz TXBPASXHFJCWDL-MRVPVSSYSA-N 1 0 201.270 -1.089 10 0 BAAERO NC(=O)[C@@H]1CCN1CCOCCC[NH3+] ZINC000757148660 582532900 /nfs/dbraw/zinc/53/29/00/582532900.db2.gz TXBPASXHFJCWDL-QMMMGPOBSA-N 1 0 201.270 -1.089 10 0 BAAERO NC(=O)[C@H]1CCN1C[C@]1(O)CCC[NH2+]C1 ZINC000757149040 643332557 /nfs/dbraw/zinc/33/25/57/643332557.db2.gz XIQXTASTRNVBLT-SCZZXKLOSA-N 1 0 213.281 -1.340 10 0 BAAERO NC(=O)[C@@H]1CCN1C[C@@]1(O)CCC[NH2+]C1 ZINC000757149048 643333908 /nfs/dbraw/zinc/33/39/08/643333908.db2.gz XIQXTASTRNVBLT-WCBMZHEXSA-N 1 0 213.281 -1.340 10 0 BAAERO NC(=O)[C@@H]1CCN1C[C@]1(O)CCC[NH2+]C1 ZINC000757149056 643333973 /nfs/dbraw/zinc/33/39/73/643333973.db2.gz XIQXTASTRNVBLT-WPRPVWTQSA-N 1 0 213.281 -1.340 10 0 BAAERO NC(=O)[C@@H]1CCN1[C@@H]1CS(=O)(=O)C[C@H]1[NH3+] ZINC000757149139 582533914 /nfs/dbraw/zinc/53/39/14/582533914.db2.gz XSVOMCCOTNDABG-DSYKOEDSSA-N 1 0 233.293 -2.330 10 0 BAAERO NC(=O)[C@@H]1CCN1[C@@H]1CS(=O)(=O)C[C@@H]1[NH3+] ZINC000757149140 582533637 /nfs/dbraw/zinc/53/36/37/582533637.db2.gz XSVOMCCOTNDABG-LYFYHCNISA-N 1 0 233.293 -2.330 10 0 BAAERO NC(=O)[C@@H]1CCN1[C@H]1CS(=O)(=O)C[C@H]1[NH3+] ZINC000757149141 582534359 /nfs/dbraw/zinc/53/43/59/582534359.db2.gz XSVOMCCOTNDABG-VQVTYTSYSA-N 1 0 233.293 -2.330 10 0 BAAERO C[NH2+]CCOCCN1CC[C@@H]1C(N)=O ZINC000757149203 643335304 /nfs/dbraw/zinc/33/53/04/643335304.db2.gz ZAWDKFZXFIQBCB-MRVPVSSYSA-N 1 0 201.270 -1.218 10 0 BAAERO C[NH2+]CCOCCN1CC[C@H]1C(N)=O ZINC000757149207 643335450 /nfs/dbraw/zinc/33/54/50/643335450.db2.gz ZAWDKFZXFIQBCB-QMMMGPOBSA-N 1 0 201.270 -1.218 10 0 BAAERO C[C@@H]1C[NH2+]C[C@H]1C(=O)N1CC[C@@H]1C(N)=O ZINC000757150044 586429145 /nfs/dbraw/zinc/42/91/45/586429145.db2.gz OUFHWESNRURWAB-BWZBUEFSSA-N 1 0 211.265 -1.072 10 0 BAAERO C[C@@H]1C[NH2+]C[C@@H]1C(=O)N1CC[C@H]1C(N)=O ZINC000757150051 586428810 /nfs/dbraw/zinc/42/88/10/586428810.db2.gz OUFHWESNRURWAB-CSMHCCOUSA-N 1 0 211.265 -1.072 10 0 BAAERO C[C@@H]1C[NH2+]C[C@@H]1C(=O)N1CC[C@@H]1C(N)=O ZINC000757150060 582534019 /nfs/dbraw/zinc/53/40/19/582534019.db2.gz OUFHWESNRURWAB-GJMOJQLCSA-N 1 0 211.265 -1.072 10 0 BAAERO C[C@@H]1C[NH2+]C[C@H]1C(=O)N1CC[C@H]1C(N)=O ZINC000757150073 582534347 /nfs/dbraw/zinc/53/43/47/582534347.db2.gz OUFHWESNRURWAB-PRJMDXOYSA-N 1 0 211.265 -1.072 10 0 BAAERO COCC[C@H]([NH3+])C(=O)N1CC[C@H]1C(N)=O ZINC000757150222 582534204 /nfs/dbraw/zinc/53/42/04/582534204.db2.gz OXLVSTLRVGBOSK-BQBZGAKWSA-N 1 0 215.253 -1.564 10 0 BAAERO COCC[C@H]([NH3+])C(=O)N1CC[C@@H]1C(N)=O ZINC000757150232 582534375 /nfs/dbraw/zinc/53/43/75/582534375.db2.gz OXLVSTLRVGBOSK-NKWVEPMBSA-N 1 0 215.253 -1.564 10 0 BAAERO COCC[C@@H]([NH3+])C(=O)N1CC[C@@H]1C(N)=O ZINC000757150244 582533990 /nfs/dbraw/zinc/53/39/90/582533990.db2.gz OXLVSTLRVGBOSK-RNFRBKRXSA-N 1 0 215.253 -1.564 10 0 BAAERO COCC[C@@H]([NH3+])C(=O)N1CC[C@H]1C(N)=O ZINC000757150253 582533967 /nfs/dbraw/zinc/53/39/67/582533967.db2.gz OXLVSTLRVGBOSK-RQJHMYQMSA-N 1 0 215.253 -1.564 10 0 BAAERO CCO[C@H](C[NH3+])CN1CC[C@@H]1C(N)=O ZINC000757150305 582534152 /nfs/dbraw/zinc/53/41/52/582534152.db2.gz WCGVTWAROUMPCN-HTQZYQBOSA-N 1 0 201.270 -1.090 10 0 BAAERO CCO[C@@H](C[NH3+])CN1CC[C@@H]1C(N)=O ZINC000757150309 582534726 /nfs/dbraw/zinc/53/47/26/582534726.db2.gz WCGVTWAROUMPCN-JGVFFNPUSA-N 1 0 201.270 -1.090 10 0 BAAERO CCO[C@H](C[NH3+])CN1CC[C@H]1C(N)=O ZINC000757150316 582535047 /nfs/dbraw/zinc/53/50/47/582535047.db2.gz WCGVTWAROUMPCN-SFYZADRCSA-N 1 0 201.270 -1.090 10 0 BAAERO CCO[C@@H](C[NH3+])CN1CC[C@H]1C(N)=O ZINC000757150320 582535101 /nfs/dbraw/zinc/53/51/01/582535101.db2.gz WCGVTWAROUMPCN-YUMQZZPRSA-N 1 0 201.270 -1.090 10 0 BAAERO NC(=O)[C@@H]1CCN1S(=O)(=O)[C@H]1CC[NH2+]C1 ZINC000757150751 586429187 /nfs/dbraw/zinc/42/91/87/586429187.db2.gz PQTMLUUMDPJRIQ-BQBZGAKWSA-N 1 0 233.293 -1.762 10 0 BAAERO NC(=O)[C@H]1CCN1S(=O)(=O)[C@H]1CC[NH2+]C1 ZINC000757150758 586428839 /nfs/dbraw/zinc/42/88/39/586428839.db2.gz PQTMLUUMDPJRIQ-NKWVEPMBSA-N 1 0 233.293 -1.762 10 0 BAAERO NC(=O)[C@H]1CCN1S(=O)(=O)[C@@H]1CC[NH2+]C1 ZINC000757150770 586428782 /nfs/dbraw/zinc/42/87/82/586428782.db2.gz PQTMLUUMDPJRIQ-RNFRBKRXSA-N 1 0 233.293 -1.762 10 0 BAAERO NC(=O)[C@@H]1CCN1S(=O)(=O)[C@@H]1CC[NH2+]C1 ZINC000757150778 586429189 /nfs/dbraw/zinc/42/91/89/586429189.db2.gz PQTMLUUMDPJRIQ-RQJHMYQMSA-N 1 0 233.293 -1.762 10 0 BAAERO NC(=O)[C@@H]1CCN1C(=O)[C@@H]1C=C[C@H]([NH3+])C1 ZINC000757151467 582535987 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