smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CCO)CCN1CC[NH2+]CC1 71150591 571774550 /nfs/dbraw/zinc/77/45/50/571774550.db2.gz WJNXRRFQXBFVRJ-UHFFFAOYSA-N 1 3 187.287 -1.184 20 0 AAADHO CN(CCO)CCOCC[NH3+] 301045527 571867067 /nfs/dbraw/zinc/86/70/67/571867067.db2.gz NSFYSCDNQHEXCV-UHFFFAOYSA-N 1 3 162.233 -1.114 20 0 AAADHO CNCC(=O)N(C)CC[NH2+]C 69803213 572147500 /nfs/dbraw/zinc/14/75/00/572147500.db2.gz FQPGBONQTAYJIR-UHFFFAOYSA-N 1 3 159.233 -1.116 20 0 AAADHO CN(CCOCC[NH3+])C[C@H](O)CO 300991195 572628091 /nfs/dbraw/zinc/62/80/91/572628091.db2.gz GABPGBZGPBDWNN-QMMMGPOBSA-N 1 3 192.259 -1.753 20 0 AAADHO CC[C@@H](N)C(=O)NCC[NH3+] 48596102 572675853 /nfs/dbraw/zinc/67/58/53/572675853.db2.gz WRZMCXFSKQQGAC-RXMQYKEDSA-N 1 3 145.206 -1.201 20 0 AAADHO CC[C@H](N)C(=O)NCC[NH3+] 48596100 572676898 /nfs/dbraw/zinc/67/68/98/572676898.db2.gz WRZMCXFSKQQGAC-YFKPBYRVSA-N 1 3 145.206 -1.201 20 0 AAADHO COC[C@H](C)NC(CN)C[NH3+] 308095307 572708684 /nfs/dbraw/zinc/70/86/84/572708684.db2.gz XUKYIYJRBSOMPP-LURJTMIESA-N 1 3 161.249 -1.103 20 0 AAADHO COC[C@H](C)[NH2+]C(CN)CN 308095307 572708687 /nfs/dbraw/zinc/70/86/87/572708687.db2.gz XUKYIYJRBSOMPP-LURJTMIESA-N 1 3 161.249 -1.103 20 0 AAADHO COC[C@@H](C)NC(CN)C[NH3+] 308095308 572709802 /nfs/dbraw/zinc/70/98/02/572709802.db2.gz XUKYIYJRBSOMPP-ZCFIWIBFSA-N 1 3 161.249 -1.103 20 0 AAADHO COC[C@@H](C)[NH2+]C(CN)CN 308095308 572709805 /nfs/dbraw/zinc/70/98/05/572709805.db2.gz XUKYIYJRBSOMPP-ZCFIWIBFSA-N 1 3 161.249 -1.103 20 0 AAADHO [NH3+]CCNC(=O)C[C@H]1CNCCO1 85619737 572773819 /nfs/dbraw/zinc/77/38/19/572773819.db2.gz WJHMWLIBKJHEIK-ZETCQYMHSA-N 1 3 187.243 -1.560 20 0 AAADHO [NH3+]CCNC(=O)C[C@@H]1CNCCO1 85619734 572773874 /nfs/dbraw/zinc/77/38/74/572773874.db2.gz WJHMWLIBKJHEIK-SSDOTTSWSA-N 1 3 187.243 -1.560 20 0 AAADHO CN(CCC[NH3+])C(=O)CN 50285704 572873434 /nfs/dbraw/zinc/87/34/34/572873434.db2.gz DVOBBPPRRSLIKT-UHFFFAOYSA-N 1 3 145.206 -1.248 20 0 AAADHO CCNCC(=O)NCC[NH2+]C 308174204 572895271 /nfs/dbraw/zinc/89/52/71/572895271.db2.gz YHPMOZWJCGPCKQ-UHFFFAOYSA-N 1 3 159.233 -1.069 20 0 AAADHO C[NH2+]CCNC(=O)[C@H](CN)OC 308191185 572926472 /nfs/dbraw/zinc/92/64/72/572926472.db2.gz ODTCMFTUKFJNJO-LURJTMIESA-N 1 3 175.232 -1.704 20 0 AAADHO C[C@@H](C[NH3+])NC(=O)[C@H](C)N 104590150 573046616 /nfs/dbraw/zinc/04/66/16/573046616.db2.gz QTFCTAXXJAZPER-WHFBIAKZSA-N 1 3 145.206 -1.203 20 0 AAADHO NC1(C(=O)NCC[NH3+])CCC1 88050773 573055710 /nfs/dbraw/zinc/05/57/10/573055710.db2.gz LSDZRYMNCMFWOS-UHFFFAOYSA-N 1 3 157.217 -1.057 20 0 AAADHO CO[C@@H](CN)C(=O)N1CC[C@H]([NH3+])C1 308491974 573081790 /nfs/dbraw/zinc/08/17/90/573081790.db2.gz ADSUTVWVHIAYCG-BQBZGAKWSA-N 1 3 187.243 -1.480 20 0 AAADHO COCC[NH2+]CCNC(=O)CN 308376343 573377397 /nfs/dbraw/zinc/37/73/97/573377397.db2.gz NUFCGBYCUVSPAL-UHFFFAOYSA-N 1 3 175.232 -1.703 20 0 AAADHO CO[C@@H](CN)C(=O)N(C)CCC[NH3+] 308602367 573511829 /nfs/dbraw/zinc/51/18/29/573511829.db2.gz AYRZMFIJXBRMSP-ZETCQYMHSA-N 1 3 189.259 -1.233 20 0 AAADHO C[C@H](C[NH3+])NC(=O)[C@@H](C)N 211881545 573520882 /nfs/dbraw/zinc/52/08/82/573520882.db2.gz QTFCTAXXJAZPER-RFZPGFLSSA-N 1 3 145.206 -1.203 20 0 AAADHO C[C@@H](C[NH3+])NC(=O)[C@@H](C)N 211881477 573525761 /nfs/dbraw/zinc/52/57/61/573525761.db2.gz QTFCTAXXJAZPER-CRCLSJGQSA-N 1 3 145.206 -1.203 20 0 AAADHO CO[C@@H](CN)C(=O)N[C@H]1CC[NH2+]C1 308656479 573649999 /nfs/dbraw/zinc/64/99/99/573649999.db2.gz OHYHUGAKBLBUQN-BQBZGAKWSA-N 1 3 187.243 -1.562 20 0 AAADHO CO[C@@H](CN)C(=O)N[C@@H]1CC[NH2+]C1 308656482 573652646 /nfs/dbraw/zinc/65/26/46/573652646.db2.gz OHYHUGAKBLBUQN-RQJHMYQMSA-N 1 3 187.243 -1.562 20 0 AAADHO NC1(C(=O)NCC[NH3+])CC1 83835366 573669628 /nfs/dbraw/zinc/66/96/28/573669628.db2.gz OKSCZKVYBDDRPD-UHFFFAOYSA-N 1 3 143.190 -1.447 20 0 AAADHO C[C@@H](O)C[N@@H+](C)C[C@H](O)CN 393571042 573918228 /nfs/dbraw/zinc/91/82/28/573918228.db2.gz WATIISHNHPWSSP-RNFRBKRXSA-N 1 3 162.233 -1.381 20 0 AAADHO C[C@@H](O)C[N@H+](C)C[C@H](O)CN 393571042 573918223 /nfs/dbraw/zinc/91/82/23/573918223.db2.gz WATIISHNHPWSSP-RNFRBKRXSA-N 1 3 162.233 -1.381 20 0 AAADHO CN(C)CCNC(=O)COCC[NH3+] 86434147 486880750 /nfs/dbraw/zinc/88/07/50/486880750.db2.gz HLVVEUITYOVNAH-UHFFFAOYSA-N 1 3 189.259 -1.361 20 0 AAADHO NCC(=O)N1C[C@@H]2C[C@H]1C[NH2+]2 142330418 486948657 /nfs/dbraw/zinc/94/86/57/486948657.db2.gz XGNYDIJKAVQIBS-WDSKDSINSA-N 1 3 155.201 -1.482 20 0 AAADHO C[NH+](C)CCOCCNC(=O)CN 234261383 487094845 /nfs/dbraw/zinc/09/48/45/487094845.db2.gz IELFBMABZWXVAF-UHFFFAOYSA-N 1 3 189.259 -1.361 20 0 AAADHO CNCC(=O)N1C[C@@H]2C[NH2+]C[C@@H]2C1 306526300 582519899 /nfs/dbraw/zinc/51/98/99/582519899.db2.gz UFYXOELDKFPYRK-OCAPTIKFSA-N 1 3 183.255 -1.116 20 0 AAADHO NCC(=O)NCCNc1cc[nH+]cc1 906081829 582654670 /nfs/dbraw/zinc/65/46/70/582654670.db2.gz HETDAQQKFLOFMF-UHFFFAOYSA-N 1 3 194.238 -1.010 20 0 AAADHO [NH3+][C@@H]1C[C@@H]1C(=O)NC[C@H]1CNCCO1 818231444 583006031 /nfs/dbraw/zinc/00/60/31/583006031.db2.gz WNTRQXWZSFQGJM-GJMOJQLCSA-N 1 3 199.254 -1.562 20 0 AAADHO [NH3+][C@@H]1C[C@@H]1C(=O)NC[C@@H]1CNCCO1 818231443 583006224 /nfs/dbraw/zinc/00/62/24/583006224.db2.gz WNTRQXWZSFQGJM-BIIVOSGPSA-N 1 3 199.254 -1.562 20 0 AAADHO CC[C@@H]([NH3+])CNC(=O)[C@H](CN)OC 884296607 583475674 /nfs/dbraw/zinc/47/56/74/583475674.db2.gz BJSQLHNKASKXAF-RQJHMYQMSA-N 1 3 189.259 -1.186 20 0 AAADHO CC[C@H]([NH3+])CNC(=O)[C@H](CN)OC 884296606 583476041 /nfs/dbraw/zinc/47/60/41/583476041.db2.gz BJSQLHNKASKXAF-BQBZGAKWSA-N 1 3 189.259 -1.186 20 0 AAADHO CCN(CC[NH3+])C(=O)[C@H](CN)OC 884432001 583476359 /nfs/dbraw/zinc/47/63/59/583476359.db2.gz OXKMNWUXKQIOIM-ZETCQYMHSA-N 1 3 189.259 -1.233 20 0 AAADHO CO[C@@H](CN)C(=O)N(C)C[C@H](C)[NH3+] 884444952 583477346 /nfs/dbraw/zinc/47/73/46/583477346.db2.gz ZUONISQRPAZORY-BQBZGAKWSA-N 1 3 189.259 -1.234 20 0 AAADHO CO[C@@H](CN)C(=O)N1C[C@@H]2C[C@H]1C[NH2+]2 884458215 583477677 /nfs/dbraw/zinc/47/76/77/583477677.db2.gz ZPSPBJBVBMMWHV-FXQIFTODSA-N 1 3 199.254 -1.467 20 0 AAADHO CO[C@@H](CN)C(=O)N(C)C[C@@H](C)[NH3+] 884444953 583477709 /nfs/dbraw/zinc/47/77/09/583477709.db2.gz ZUONISQRPAZORY-RQJHMYQMSA-N 1 3 189.259 -1.234 20 0 AAADHO C[C@H](C[NH3+])N(C)C(=O)CN 306463900 491051632 /nfs/dbraw/zinc/05/16/32/491051632.db2.gz MBTOCDHQJQPZTC-RXMQYKEDSA-N 1 3 145.206 -1.249 20 0 AAADHO C[C@@H](C[NH3+])N(C)C(=O)CN 306463901 491051649 /nfs/dbraw/zinc/05/16/49/491051649.db2.gz MBTOCDHQJQPZTC-YFKPBYRVSA-N 1 3 145.206 -1.249 20 0 AAADHO NCC(=O)N[C@H](C[NH3+])C1CC1 307691424 1188809150 /nfs/dbraw/zinc/80/91/50/1188809150.db2.gz PUHAPHVCHCHVAU-ZCFIWIBFSA-N 1 3 157.217 -1.201 20 0 AAADHO NCC(=O)N[C@@H](C[NH3+])C1CC1 307691423 1188809310 /nfs/dbraw/zinc/80/93/10/1188809310.db2.gz PUHAPHVCHCHVAU-LURJTMIESA-N 1 3 157.217 -1.201 20 0 AAADHO CO[C@@H](CN)C(=O)NCC(C)(C)[NH3+] 308645147 1188812641 /nfs/dbraw/zinc/81/26/41/1188812641.db2.gz HCBJDSASOYFDSG-LURJTMIESA-N 1 3 189.259 -1.186 20 0 AAADHO C[NH2+]CCCNC(=O)[C@H](CN)OC 308650432 1188812753 /nfs/dbraw/zinc/81/27/53/1188812753.db2.gz KBQPXWUMJALWIB-ZETCQYMHSA-N 1 3 189.259 -1.314 20 0 AAADHO CO[C@@H](CN)C(=O)NCC[C@H](C)[NH3+] 389272104 1188820604 /nfs/dbraw/zinc/82/06/04/1188820604.db2.gz MFJYEJKIAOOPBU-BQBZGAKWSA-N 1 3 189.259 -1.186 20 0 AAADHO CO[C@@H](CN)C(=O)N(C)[C@H](C)C[NH3+] 379578170 697901313 /nfs/dbraw/zinc/90/13/13/697901313.db2.gz STFKKCAVICFIIN-RQJHMYQMSA-N 1 3 189.259 -1.234 20 0 AAADHO CO[C@@H](CN)C(=O)N(C)[C@@H](C)C[NH3+] 379578161 697901520 /nfs/dbraw/zinc/90/15/20/697901520.db2.gz STFKKCAVICFIIN-BQBZGAKWSA-N 1 3 189.259 -1.234 20 0 AAADHO CC[NH2+]CCNC(=O)[C@H](CN)OC 379620927 697905822 /nfs/dbraw/zinc/90/58/22/697905822.db2.gz FELUAQMBNRYRPM-ZETCQYMHSA-N 1 3 189.259 -1.314 20 0 AAADHO CNC(=[NH2+])NC[C@@]1(O)CCN(C)C1 606259709 698048384 /nfs/dbraw/zinc/04/83/84/698048384.db2.gz KZBXUYZWGHXGFR-QMMMGPOBSA-N 1 3 186.259 -1.203 20 0 AAADHO CNC(=[NH2+])NC[C@]1(O)CCN(C)C1 606259708 698048400 /nfs/dbraw/zinc/04/84/00/698048400.db2.gz KZBXUYZWGHXGFR-MRVPVSSYSA-N 1 3 186.259 -1.203 20 0 AAADHO C[C@@H]([NH3+])CN(C)C(=O)CN 877094940 698143312 /nfs/dbraw/zinc/14/33/12/698143312.db2.gz FLUXUQUBIGYVAF-RXMQYKEDSA-N 1 3 145.206 -1.249 20 0 AAADHO C[C@H]([NH3+])CN(C)C(=O)CN 877094947 698143359 /nfs/dbraw/zinc/14/33/59/698143359.db2.gz FLUXUQUBIGYVAF-YFKPBYRVSA-N 1 3 145.206 -1.249 20 0 AAADHO CCNCC(=O)NCC[NH3+] 44651348 167260319 /nfs/dbraw/zinc/26/03/19/167260319.db2.gz NTIRWTKCBNJXSS-UHFFFAOYSA-N 1 3 145.206 -1.329 20 0 AAADHO CN[C@@H](C)C(=O)NCC[NH3+] 54076277 168030672 /nfs/dbraw/zinc/03/06/72/168030672.db2.gz UJONCADMIHCLDN-YFKPBYRVSA-N 1 3 145.206 -1.331 20 0 AAADHO NCC(=O)NCCCC[NH3+] 40832440 169182896 /nfs/dbraw/zinc/18/28/96/169182896.db2.gz JVQJNGHFZWCHHG-UHFFFAOYSA-N 1 3 145.206 -1.200 20 0 AAADHO [NH3+]CCNC(=O)CNC1CC1 48596108 169189023 /nfs/dbraw/zinc/18/90/23/169189023.db2.gz MFBDDQZSQOWSGB-UHFFFAOYSA-N 1 3 157.217 -1.187 20 0 AAADHO [NH3+]C[C@@H]1CNCCN1 22028884 169209952 /nfs/dbraw/zinc/20/99/52/169209952.db2.gz WNUMKDXJNNTPIU-RXMQYKEDSA-N 1 3 115.180 -1.494 20 0 AAADHO NC[C@@H]1CNCC[NH2+]1 22028884 169209954 /nfs/dbraw/zinc/20/99/54/169209954.db2.gz WNUMKDXJNNTPIU-RXMQYKEDSA-N 1 3 115.180 -1.494 20 0 AAADHO [NH3+]C[C@H]1CNCCN1 22816713 169217656 /nfs/dbraw/zinc/21/76/56/169217656.db2.gz WNUMKDXJNNTPIU-YFKPBYRVSA-N 1 3 115.180 -1.494 20 0 AAADHO NC[C@H]1CNCC[NH2+]1 22816713 169217657 /nfs/dbraw/zinc/21/76/57/169217657.db2.gz WNUMKDXJNNTPIU-YFKPBYRVSA-N 1 3 115.180 -1.494 20 0 AAADHO C[C@H](C[NH3+])NC(=O)C1(N)CC1 306994758 345740643 /nfs/dbraw/zinc/74/06/43/345740643.db2.gz OGZKRLVFJXUAEJ-RXMQYKEDSA-N 1 3 157.217 -1.059 20 0 AAADHO C[NH2+]CCN(C)C(=O)CN 69803325 343443659 /nfs/dbraw/zinc/44/36/59/343443659.db2.gz YXCUFZBFBHTSPI-UHFFFAOYSA-N 1 3 145.206 -1.377 20 0 AAADHO NCC(=O)NC[C@@H]1CCC[NH2+]1 145685583 344035059 /nfs/dbraw/zinc/03/50/59/344035059.db2.gz PYMSDEZFERSTLT-LURJTMIESA-N 1 3 157.217 -1.187 20 0 AAADHO NCC(=O)N[C@@H]1CC[NH2+]C1 163921461 344233294 /nfs/dbraw/zinc/23/32/94/344233294.db2.gz VPZCMAAEGVLEOX-RXMQYKEDSA-N 1 3 143.190 -1.577 20 0 AAADHO NCC(=O)N[C@H]1CC[NH2+]C1 163921552 344233434 /nfs/dbraw/zinc/23/34/34/344233434.db2.gz VPZCMAAEGVLEOX-YFKPBYRVSA-N 1 3 143.190 -1.577 20 0 AAADHO C[C@@H](N)C(=O)N[C@H]1CC[NH2+]C1 215867439 344393751 /nfs/dbraw/zinc/39/37/51/344393751.db2.gz FSSLCAHSUJEAGX-RITPCOANSA-N 1 3 157.217 -1.188 20 0 AAADHO C[C@@H](N)C(=O)N[C@@H]1CC[NH2+]C1 215867385 344393742 /nfs/dbraw/zinc/39/37/42/344393742.db2.gz FSSLCAHSUJEAGX-PHDIDXHHSA-N 1 3 157.217 -1.188 20 0 AAADHO CN(C(=O)CN)[C@H]1CC[NH2+]C1 218667349 344414744 /nfs/dbraw/zinc/41/47/44/344414744.db2.gz YGAHJMVAXBJQCP-LURJTMIESA-N 1 3 157.217 -1.235 20 0 AAADHO NCC(=O)N1CC[C@H]([NH3+])C1 218677017 344414910 /nfs/dbraw/zinc/41/49/10/344414910.db2.gz MRCYPKMRHAATKD-YFKPBYRVSA-N 1 3 143.190 -1.495 20 0 AAADHO CN(C(=O)CN)[C@@H]1CC[NH2+]C1 218667293 344415004 /nfs/dbraw/zinc/41/50/04/344415004.db2.gz YGAHJMVAXBJQCP-ZCFIWIBFSA-N 1 3 157.217 -1.235 20 0 AAADHO NCC(=O)N[C@@H]1CCC[NH2+]C1 218664678 344415040 /nfs/dbraw/zinc/41/50/40/344415040.db2.gz BDFATFAXGFOZDN-ZCFIWIBFSA-N 1 3 157.217 -1.187 20 0 AAADHO NCC(=O)NC[C@H]1CCC[NH2+]1 218940772 344418497 /nfs/dbraw/zinc/41/84/97/344418497.db2.gz PYMSDEZFERSTLT-ZCFIWIBFSA-N 1 3 157.217 -1.187 20 0 AAADHO NC1(C(=O)N[C@H]2CC[NH2+]C2)CC1 306176736 345066861 /nfs/dbraw/zinc/06/68/61/345066861.db2.gz NQMWPPZEGHLTLV-LURJTMIESA-N 1 3 169.228 -1.044 20 0 AAADHO NC1(C(=O)N[C@@H]2CC[NH2+]C2)CC1 306176737 345067485 /nfs/dbraw/zinc/06/74/85/345067485.db2.gz NQMWPPZEGHLTLV-ZCFIWIBFSA-N 1 3 169.228 -1.044 20 0 AAADHO NC1(C(=O)N[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CC1 306227431 345120487 /nfs/dbraw/zinc/12/04/87/345120487.db2.gz WOFNJZPCWZEUFA-ZMONIFLSSA-N 1 3 181.239 -1.188 20 0 AAADHO C[C@H]([NH3+])CNC(=O)[C@@H](C)N 306313230 345191786 /nfs/dbraw/zinc/19/17/86/345191786.db2.gz MBYXUHIWSVCTPF-CRCLSJGQSA-N 1 3 145.206 -1.203 20 0 AAADHO C[C@@H]([NH3+])CNC(=O)[C@@H](C)N 306313231 345192196 /nfs/dbraw/zinc/19/21/96/345192196.db2.gz MBYXUHIWSVCTPF-RFZPGFLSSA-N 1 3 145.206 -1.203 20 0 AAADHO C[C@H](N)C(=O)N1CC[C@@H]([NH3+])C1 306323564 345201519 /nfs/dbraw/zinc/20/15/19/345201519.db2.gz VLFRWAGSKCTPEA-NTSWFWBYSA-N 1 3 157.217 -1.107 20 0 AAADHO C[C@@H]1CNCCN1C(=O)C[NH3+] 306358725 345229932 /nfs/dbraw/zinc/22/99/32/345229932.db2.gz BIYDOPVWFZUKQY-ZCFIWIBFSA-N 1 3 157.217 -1.235 20 0 AAADHO C[C@H]1CNCCN1C(=O)C[NH3+] 306364617 345234265 /nfs/dbraw/zinc/23/42/65/345234265.db2.gz BIYDOPVWFZUKQY-LURJTMIESA-N 1 3 157.217 -1.235 20 0 AAADHO C[C@H]([NH3+])CNC(=O)[C@H](C)N 306463903 345324095 /nfs/dbraw/zinc/32/40/95/345324095.db2.gz MBYXUHIWSVCTPF-WHFBIAKZSA-N 1 3 145.206 -1.203 20 0 AAADHO C[C@@H](N)C(=O)N1CC[C@H]([NH3+])C1 306446940 345306957 /nfs/dbraw/zinc/30/69/57/345306957.db2.gz VLFRWAGSKCTPEA-RITPCOANSA-N 1 3 157.217 -1.107 20 0 AAADHO C[C@@H](N)C(=O)N1CC[C@@H]([NH3+])C1 306446938 345307121 /nfs/dbraw/zinc/30/71/21/345307121.db2.gz VLFRWAGSKCTPEA-PHDIDXHHSA-N 1 3 157.217 -1.107 20 0 AAADHO C[C@H](N)C(=O)NC[C@@H](C)[NH3+] 306463902 345323971 /nfs/dbraw/zinc/32/39/71/345323971.db2.gz MBYXUHIWSVCTPF-UHNVWZDZSA-N 1 3 145.206 -1.203 20 0 AAADHO NCC(=O)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 306464536 345325042 /nfs/dbraw/zinc/32/50/42/345325042.db2.gz IHGPVIGKVVKSBR-KCQQBQQISA-N 1 3 155.201 -1.721 20 0 AAADHO C[C@@H]([NH3+])CNC(=O)C1(N)CC1 306472923 345336799 /nfs/dbraw/zinc/33/67/99/345336799.db2.gz UHWPBTZJSADLBK-RXMQYKEDSA-N 1 3 157.217 -1.059 20 0 AAADHO C[C@H]([NH3+])CNC(=O)C1(N)CC1 306472924 345337014 /nfs/dbraw/zinc/33/70/14/345337014.db2.gz UHWPBTZJSADLBK-YFKPBYRVSA-N 1 3 157.217 -1.059 20 0 AAADHO NCC(=O)NCC1([NH3+])CCC1 306488842 345359322 /nfs/dbraw/zinc/35/93/22/345359322.db2.gz VMUHAKPPJQRMFS-UHFFFAOYSA-N 1 3 157.217 -1.057 20 0 AAADHO C[C@@H](C[NH3+])NC(=O)C1(N)CC1 306501838 345376087 /nfs/dbraw/zinc/37/60/87/345376087.db2.gz OGZKRLVFJXUAEJ-YFKPBYRVSA-N 1 3 157.217 -1.059 20 0 AAADHO C[C@H]1CN(C(=O)C[NH3+])CCN1 306505300 345379125 /nfs/dbraw/zinc/37/91/25/345379125.db2.gz FBZILXDPWDXPQM-LURJTMIESA-N 1 3 157.217 -1.235 20 0 AAADHO C[C@@H]1CN(C(=O)C[NH3+])CCN1 306528958 345400445 /nfs/dbraw/zinc/40/04/45/345400445.db2.gz FBZILXDPWDXPQM-ZCFIWIBFSA-N 1 3 157.217 -1.235 20 0 AAADHO NCC(=O)N[C@H]1CCC[NH2+]C1 306645035 345514337 /nfs/dbraw/zinc/51/43/37/345514337.db2.gz BDFATFAXGFOZDN-LURJTMIESA-N 1 3 157.217 -1.187 20 0 AAADHO C[C@H](N)C(=O)N1CC[C@H]([NH3+])C1 306667417 345530166 /nfs/dbraw/zinc/53/01/66/345530166.db2.gz VLFRWAGSKCTPEA-WDSKDSINSA-N 1 3 157.217 -1.107 20 0 AAADHO CNCC(=O)N[C@H]1CC[NH2+]C1 306682396 345544018 /nfs/dbraw/zinc/54/40/18/345544018.db2.gz RAFUUADCFOJBJX-LURJTMIESA-N 1 3 157.217 -1.316 20 0 AAADHO CNCC(=O)N[C@@H]1CC[NH2+]C1 306682397 345544030 /nfs/dbraw/zinc/54/40/30/345544030.db2.gz RAFUUADCFOJBJX-ZCFIWIBFSA-N 1 3 157.217 -1.316 20 0 AAADHO NCC(=O)N1CCC[C@@H]([NH3+])C1 306711439 345564545 /nfs/dbraw/zinc/56/45/45/345564545.db2.gz XVHLDSBBETXLFC-ZCFIWIBFSA-N 1 3 157.217 -1.105 20 0 AAADHO NCC(=O)N1CCC[C@H]([NH3+])C1 306711436 345564626 /nfs/dbraw/zinc/56/46/26/345564626.db2.gz XVHLDSBBETXLFC-LURJTMIESA-N 1 3 157.217 -1.105 20 0 AAADHO CNCC(=O)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 306730212 345579217 /nfs/dbraw/zinc/57/92/17/345579217.db2.gz PHILZYCBVALQBF-BDINMYNLSA-N 1 3 169.228 -1.460 20 0 AAADHO NCC(=O)N1CC[C@@H]([NH3+])C1 307085717 345801803 /nfs/dbraw/zinc/80/18/03/345801803.db2.gz MRCYPKMRHAATKD-RXMQYKEDSA-N 1 3 143.190 -1.495 20 0 AAADHO CN1CCC(O)(CNC(N)=[NH2+])CC1 307182611 345871657 /nfs/dbraw/zinc/87/16/57/345871657.db2.gz OJDFPWJJOSJWBI-UHFFFAOYSA-N 1 3 186.259 -1.074 20 0 AAADHO NCC(=O)N1CCC[C@@H]1C[NH3+] 307365443 345996917 /nfs/dbraw/zinc/99/69/17/345996917.db2.gz JPWRBUPAHDZKIE-ZCFIWIBFSA-N 1 3 157.217 -1.105 20 0 AAADHO NCC(=O)N1C[C@@H]2C[NH2+]C[C@@H]2C1 307706652 346194780 /nfs/dbraw/zinc/19/47/80/346194780.db2.gz GDWJKBZRPKCPMV-KNVOCYPGSA-N 1 3 169.228 -1.377 20 0 AAADHO CC(C)(C[NH3+])NC(=O)CN 307758401 346225851 /nfs/dbraw/zinc/22/58/51/346225851.db2.gz ONPHZOQABZPHGG-UHFFFAOYSA-N 1 3 145.206 -1.201 20 0 AAADHO CN(C(=O)CN)C1CC([NH3+])C1 335664199 346412067 /nfs/dbraw/zinc/41/20/67/346412067.db2.gz XHIBOKVRLXPLPS-UHFFFAOYSA-N 1 3 157.217 -1.107 20 0 AAADHO C[C@@H](N)C(=O)N(C)CCOCC[NH3+] 638680461 347487662 /nfs/dbraw/zinc/48/76/62/347487662.db2.gz SADGOCPZBGXNDL-SSDOTTSWSA-N 1 3 189.259 -1.233 20 0 AAADHO CNCC(=O)N(C)CCOCC[NH3+] 638679918 347487704 /nfs/dbraw/zinc/48/77/04/347487704.db2.gz GMHYLHCMITZSGX-UHFFFAOYSA-N 1 3 189.259 -1.361 20 0 AAADHO C[C@H](N)C(=O)N(C)CCOCC[NH3+] 638680462 347487721 /nfs/dbraw/zinc/48/77/21/347487721.db2.gz SADGOCPZBGXNDL-ZETCQYMHSA-N 1 3 189.259 -1.233 20 0 AAADHO CNCC(=O)N1C[C@@H]2C[C@H]1C[NH2+]2 638909035 347495342 /nfs/dbraw/zinc/49/53/42/347495342.db2.gz BWFDPPBOLFBDQJ-BQBZGAKWSA-N 1 3 169.228 -1.222 20 0 AAADHO C[C@H](N)C(=O)N1C[C@@H]2C[C@H]1C[NH2+]2 638909378 347495600 /nfs/dbraw/zinc/49/56/00/347495600.db2.gz GMUQCGDNSLKDMS-ACZMJKKPSA-N 1 3 169.228 -1.094 20 0 AAADHO C[C@@H](N)C(=O)N1C[C@@H]2C[C@H]1C[NH2+]2 638909379 347496061 /nfs/dbraw/zinc/49/60/61/347496061.db2.gz GMUQCGDNSLKDMS-VQVTYTSYSA-N 1 3 169.228 -1.094 20 0 AAADHO NCC(=O)N1C[C@@H]2CC[C@H](C1)[NH2+]2 638917879 347496452 /nfs/dbraw/zinc/49/64/52/347496452.db2.gz JUIOYEYINXBBPI-KNVOCYPGSA-N 1 3 169.228 -1.092 20 0 AAADHO CC(C)(N)C(=O)NCC[NH3+] 41043541 351513888 /nfs/dbraw/zinc/51/38/88/351513888.db2.gz LJBMUQUHNCIPAB-UHFFFAOYSA-N 1 3 145.206 -1.201 20 0 AAADHO C[NH2+]C[C@H]1C[C@@H](O)CN1 85081205 351652781 /nfs/dbraw/zinc/65/27/81/351652781.db2.gz CIDWDUWMJGQNGD-PHDIDXHHSA-N 1 3 130.191 -1.071 20 0 AAADHO C[NH2+]C[C@@H]1C[C@H](O)CN1 85081195 351652921 /nfs/dbraw/zinc/65/29/21/351652921.db2.gz CIDWDUWMJGQNGD-WDSKDSINSA-N 1 3 130.191 -1.071 20 0 AAADHO C[NH2+]C[C@H]1C[C@H](O)CN1 85081198 351653005 /nfs/dbraw/zinc/65/30/05/351653005.db2.gz CIDWDUWMJGQNGD-RITPCOANSA-N 1 3 130.191 -1.071 20 0 AAADHO C[C@@H](N)C(=O)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 306278694 351915132 /nfs/dbraw/zinc/91/51/32/351915132.db2.gz GXUHBUJGSGDAAL-JWXFUTCRSA-N 1 3 169.228 -1.332 20 0 AAADHO C[C@H](N)C(=O)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 306278696 351915207 /nfs/dbraw/zinc/91/52/07/351915207.db2.gz GXUHBUJGSGDAAL-VWDOSNQTSA-N 1 3 169.228 -1.332 20 0 AAADHO CC(C)([NH3+])CNC(=O)CN 306512787 375451982 /nfs/dbraw/zinc/45/19/82/375451982.db2.gz QPBODEOINGFVGT-UHFFFAOYSA-N 1 3 145.206 -1.201 20 0 AAADHO CNCC(=O)N(C)CC[NH3+] 647088684 375621584 /nfs/dbraw/zinc/62/15/84/375621584.db2.gz SSBFVBVFHCBBLT-UHFFFAOYSA-N 1 3 145.206 -1.377 20 0 AAADHO COCCNCC(=O)N(C)CC[NH3+] 647088712 375621668 /nfs/dbraw/zinc/62/16/68/375621668.db2.gz YLMQYKULQOETJZ-UHFFFAOYSA-N 1 3 189.259 -1.361 20 0 AAADHO C[C@H](N)C(=O)N(C)CC[NH3+] 647088666 375621742 /nfs/dbraw/zinc/62/17/42/375621742.db2.gz PUWMFWAQCOUMMJ-YFKPBYRVSA-N 1 3 145.206 -1.249 20 0 AAADHO C[C@@H](N)C(=O)N(C)CC[NH3+] 647088665 375621882 /nfs/dbraw/zinc/62/18/82/375621882.db2.gz PUWMFWAQCOUMMJ-RXMQYKEDSA-N 1 3 145.206 -1.249 20 0 AAADHO COCCN(C)CCNC(=O)CN 61380490 409397842 /nfs/dbraw/zinc/39/78/42/409397842.db2.gz XCFSVSURRJSTBX-UHFFFAOYSA-N 1 3 189.259 -1.361 20 0 AAADHO COCCN(C)CCNC(=O)C[NH3+] 61380490 409397847 /nfs/dbraw/zinc/39/78/47/409397847.db2.gz XCFSVSURRJSTBX-UHFFFAOYSA-N 1 3 189.259 -1.361 20 0 AAADHO CN[C@@H](C)C(=O)NCC[NH2+]C 655416016 409408964 /nfs/dbraw/zinc/40/89/64/409408964.db2.gz JZEJCQWNHHYEEP-LURJTMIESA-N 1 3 159.233 -1.070 20 0 AAADHO CN[C@@H](C)C(=O)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 655463263 409410841 /nfs/dbraw/zinc/41/08/41/409410841.db2.gz IORVRHBPFRGLCA-RULNZFCNSA-N 1 3 183.255 -1.072 20 0 AAADHO CN[C@H](C)C(=O)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 655463262 409410928 /nfs/dbraw/zinc/41/09/28/409410928.db2.gz IORVRHBPFRGLCA-NGJRWZKOSA-N 1 3 183.255 -1.072 20 0 AAADHO CN1CCN(C(=O)CN)[C@H](C[NH3+])C1 306299721 409554046 /nfs/dbraw/zinc/55/40/46/409554046.db2.gz YKGJGYVLPVEKQD-SSDOTTSWSA-N 1 3 186.259 -1.954 20 0 AAADHO CN1CCN(C(=O)CN)[C@@H](C[NH3+])C1 306299726 409556956 /nfs/dbraw/zinc/55/69/56/409556956.db2.gz YKGJGYVLPVEKQD-ZETCQYMHSA-N 1 3 186.259 -1.954 20 0 AAADHO NCC(=O)NC[C@@H]1C[C@H](F)C[NH2+]1 307325343 409635264 /nfs/dbraw/zinc/63/52/64/409635264.db2.gz LOWVIQRHYVTZGU-WDSKDSINSA-N 1 3 175.207 -1.239 20 0 AAADHO CNCC(=O)NC[C@@H](C)C[NH3+] 308085960 409684635 /nfs/dbraw/zinc/68/46/35/409684635.db2.gz NYDRSQFLNNNBCC-LURJTMIESA-N 1 3 159.233 -1.083 20 0 AAADHO CNCC(=O)NC[C@H](C)C[NH3+] 308085963 409685059 /nfs/dbraw/zinc/68/50/59/409685059.db2.gz NYDRSQFLNNNBCC-ZCFIWIBFSA-N 1 3 159.233 -1.083 20 0 AAADHO CC[NH2+]CCNC(=O)CNC 308157925 409688076 /nfs/dbraw/zinc/68/80/76/409688076.db2.gz PXAZXBWUMWIGGL-UHFFFAOYSA-N 1 3 159.233 -1.069 20 0 AAADHO COCCNCC(=O)NC[C@@H](C)[NH3+] 308559216 409736129 /nfs/dbraw/zinc/73/61/29/409736129.db2.gz DCFZZYFAOHNWIS-SSDOTTSWSA-N 1 3 189.259 -1.314 20 0 AAADHO COCCNCC(=O)NC[C@H](C)[NH3+] 308559217 409737024 /nfs/dbraw/zinc/73/70/24/409737024.db2.gz DCFZZYFAOHNWIS-ZETCQYMHSA-N 1 3 189.259 -1.314 20 0 AAADHO C[NH2+]CCNC(=O)CNCCOC 308716946 409749783 /nfs/dbraw/zinc/74/97/83/409749783.db2.gz BQLIUCFMJAWXON-UHFFFAOYSA-N 1 3 189.259 -1.442 20 0 AAADHO CNCC(=O)N[C@@H](C)C[NH2+]C 662954724 409763085 /nfs/dbraw/zinc/76/30/85/409763085.db2.gz YKINYHAHTNYVOF-LURJTMIESA-N 1 3 159.233 -1.070 20 0 AAADHO CNCC(=O)N[C@H](C)C[NH2+]C 662954725 409764971 /nfs/dbraw/zinc/76/49/71/409764971.db2.gz YKINYHAHTNYVOF-ZCFIWIBFSA-N 1 3 159.233 -1.070 20 0 AAADHO NCC(=O)NCC[NH2+]C1CC1 379327560 409826372 /nfs/dbraw/zinc/82/63/72/409826372.db2.gz LCYHEPLARCHTCS-UHFFFAOYSA-N 1 3 157.217 -1.187 20 0 AAADHO CNCC(=O)NCC[NH2+]CCOC 379638776 409859553 /nfs/dbraw/zinc/85/95/53/409859553.db2.gz SPOPZDRBDSJACF-UHFFFAOYSA-N 1 3 189.259 -1.442 20 0 AAADHO COCC[NH2+]CCNC(=O)[C@@H](C)N 379648196 409863038 /nfs/dbraw/zinc/86/30/38/409863038.db2.gz BPDRPBRLYRTWQA-SSDOTTSWSA-N 1 3 189.259 -1.314 20 0 AAADHO COCC[NH2+]CCNC(=O)[C@H](C)N 379648197 409863401 /nfs/dbraw/zinc/86/34/01/409863401.db2.gz BPDRPBRLYRTWQA-ZETCQYMHSA-N 1 3 189.259 -1.314 20 0 AAADHO CNCC(=O)NCCC[NH2+]C 388410146 409955047 /nfs/dbraw/zinc/95/50/47/409955047.db2.gz XDTCOQCBVKXEPF-UHFFFAOYSA-N 1 3 159.233 -1.069 20 0 AAADHO COCCNCC(=O)N[C@H](C)C[NH3+] 389246582 409968650 /nfs/dbraw/zinc/96/86/50/409968650.db2.gz BXSVAOMPOGUVON-SSDOTTSWSA-N 1 3 189.259 -1.314 20 0 AAADHO C[C@H](N)C(=O)N[C@@H]1CC[NH2+]C1 117154586 573329413 /nfs/dbraw/zinc/32/94/13/573329413.db2.gz FSSLCAHSUJEAGX-NTSWFWBYSA-N 1 3 157.217 -1.188 20 0 AAADHO COCCNCC(=O)N[C@@H](C)C[NH3+] 308557411 573347657 /nfs/dbraw/zinc/34/76/57/573347657.db2.gz BXSVAOMPOGUVON-ZETCQYMHSA-N 1 3 189.259 -1.314 20 0 AAADHO CO[C@@H](CN)C(=O)NCCCC[NH3+] 227374956 1224227907 /nfs/dbraw/zinc/22/79/07/1224227907.db2.gz LSYAEVOIPOSYTA-ZETCQYMHSA-N 1 3 189.259 -1.185 20 0 AAADHO C[NH2+]CCN(C)C(=O)[C@H](CN)OC 227385167 1224228128 /nfs/dbraw/zinc/22/81/28/1224228128.db2.gz FZDSMGUPOXDJNK-ZETCQYMHSA-N 1 3 189.259 -1.362 20 0 AAADHO C[C@@H](N)C(=O)N1CCO[C@@H](C[NH3+])C1 306195241 1224247111 /nfs/dbraw/zinc/24/71/11/1224247111.db2.gz ODVVJKAHXQQZQY-RQJHMYQMSA-N 1 3 187.243 -1.480 20 0 AAADHO C[C@@H](N)C(=O)N1CCO[C@H](C[NH3+])C1 306195240 1224247848 /nfs/dbraw/zinc/24/78/48/1224247848.db2.gz ODVVJKAHXQQZQY-RNFRBKRXSA-N 1 3 187.243 -1.480 20 0 AAADHO NC1(C(=O)N2CCO[C@H](C[NH3+])C2)CC1 306323273 1224254546 /nfs/dbraw/zinc/25/45/46/1224254546.db2.gz KHECYPKXCRTMHG-SSDOTTSWSA-N 1 3 199.254 -1.336 20 0 AAADHO NC1(C(=O)N2CCO[C@@H](C[NH3+])C2)CC1 306323275 1224254917 /nfs/dbraw/zinc/25/49/17/1224254917.db2.gz KHECYPKXCRTMHG-ZETCQYMHSA-N 1 3 199.254 -1.336 20 0 AAADHO CO[C@@H](CN)C(=O)N[C@H](C)C[NH3+] 379385701 1224310594 /nfs/dbraw/zinc/31/05/94/1224310594.db2.gz UZQXZYHLBYQZPV-RITPCOANSA-N 1 3 175.232 -1.577 20 0 AAADHO NC[C@@H]1C[NH2+]CC[C@H]1O 78176161 537874802 /nfs/dbraw/zinc/87/48/02/537874802.db2.gz NQCKVWFTWTXDLR-PHDIDXHHSA-N 1 3 130.191 -1.085 20 0 AAADHO [NH3+]C[C@@H]1CNCC[C@H]1O 78176161 537874816 /nfs/dbraw/zinc/87/48/16/537874816.db2.gz NQCKVWFTWTXDLR-PHDIDXHHSA-N 1 3 130.191 -1.085 20 0 AAADHO NC[C@H]1C[NH2+]CC[C@H]1O 78176160 537875608 /nfs/dbraw/zinc/87/56/08/537875608.db2.gz NQCKVWFTWTXDLR-NTSWFWBYSA-N 1 3 130.191 -1.085 20 0 AAADHO [NH3+]C[C@H]1CNCC[C@H]1O 78176160 537875612 /nfs/dbraw/zinc/87/56/12/537875612.db2.gz NQCKVWFTWTXDLR-NTSWFWBYSA-N 1 3 130.191 -1.085 20 0 AAADHO NC[C@@H]1C[NH2+]CC[C@@H]1O 78176163 537875733 /nfs/dbraw/zinc/87/57/33/537875733.db2.gz NQCKVWFTWTXDLR-RITPCOANSA-N 1 3 130.191 -1.085 20 0 AAADHO [NH3+]C[C@@H]1CNCC[C@@H]1O 78176163 537875737 /nfs/dbraw/zinc/87/57/37/537875737.db2.gz NQCKVWFTWTXDLR-RITPCOANSA-N 1 3 130.191 -1.085 20 0 AAADHO NC[C@H]1C[NH2+]CC[C@@H]1O 78176162 537875875 /nfs/dbraw/zinc/87/58/75/537875875.db2.gz NQCKVWFTWTXDLR-WDSKDSINSA-N 1 3 130.191 -1.085 20 0 AAADHO [NH3+]C[C@H]1CNCC[C@@H]1O 78176162 537875882 /nfs/dbraw/zinc/87/58/82/537875882.db2.gz NQCKVWFTWTXDLR-WDSKDSINSA-N 1 3 130.191 -1.085 20 0 AAADHO [NH3+]C[C@@]1(C2(O)CNC2)CCOC1 85923929 537926174 /nfs/dbraw/zinc/92/61/74/537926174.db2.gz VRHPMWATKMRBNB-ZETCQYMHSA-N 1 3 172.228 -1.314 20 0 AAADHO [NH3+]C[C@]1(C2(O)CNC2)CCOC1 85923925 537927699 /nfs/dbraw/zinc/92/76/99/537927699.db2.gz VRHPMWATKMRBNB-SSDOTTSWSA-N 1 3 172.228 -1.314 20 0 AAADHO C[C@H](C[NH3+])C1(O)CNC1 85923853 537927761 /nfs/dbraw/zinc/92/77/61/537927761.db2.gz QJUZEWHOFVFSQD-RXMQYKEDSA-N 1 3 130.191 -1.085 20 0 AAADHO C[C@@H](C[NH3+])C1(O)CNC1 85923851 537928140 /nfs/dbraw/zinc/92/81/40/537928140.db2.gz QJUZEWHOFVFSQD-YFKPBYRVSA-N 1 3 130.191 -1.085 20 0 AAADHO NC(=O)[C@@]1(N2CCNCC2)CC[NH2+]C1 307454977 538315619 /nfs/dbraw/zinc/31/56/19/538315619.db2.gz ZQGLXSABKYRZBG-SECBINFHSA-N 1 3 198.270 -1.891 20 0 AAADHO NC(=O)[C@]1(N2CCNCC2)CC[NH2+]C1 307454978 538316482 /nfs/dbraw/zinc/31/64/82/538316482.db2.gz ZQGLXSABKYRZBG-VIFPVBQESA-N 1 3 198.270 -1.891 20 0 AAADHO C[C@H](N)C(=O)N[C@H]1CC[NH2+]C1 117154588 756988501 /nfs/dbraw/zinc/98/85/01/756988501.db2.gz FSSLCAHSUJEAGX-WDSKDSINSA-N 1 3 157.217 -1.188 20 0 AAADHO C[NH2+]CCNC(=O)[C@@H](C)N 306420131 757065016 /nfs/dbraw/zinc/06/50/16/757065016.db2.gz WXKIKUVHZYODNX-RXMQYKEDSA-N 1 3 145.206 -1.331 20 0 AAADHO NCC(=O)N1CCCO[C@H](C[NH3+])C1 1118204590 757667690 /nfs/dbraw/zinc/66/76/90/757667690.db2.gz ASNAYZXFJIRAMF-SSDOTTSWSA-N 1 3 187.243 -1.479 20 0 AAADHO NCC(=O)N1CC[C@@H]2C[NH2+]C[C@@H]21 1118203836 757670468 /nfs/dbraw/zinc/67/04/68/757670468.db2.gz QCGBYVGAZSVYFI-RQJHMYQMSA-N 1 3 169.228 -1.235 20 0 AAADHO NCC(=O)N1CCCO[C@@H](C[NH3+])C1 1118204591 757671959 /nfs/dbraw/zinc/67/19/59/757671959.db2.gz ASNAYZXFJIRAMF-ZETCQYMHSA-N 1 3 187.243 -1.479 20 0 AAADHO C[C@@H](N)C(=O)NCC1(O)C[NH2+]C1 1122055794 757831988 /nfs/dbraw/zinc/83/19/88/757831988.db2.gz OSRPIDDNAVSYOP-RXMQYKEDSA-N 1 3 173.216 -2.216 20 0 AAADHO NC1(C(=O)N[C@@H]2C[NH2+]C[C@@H]2O)CC1 1122157393 757834176 /nfs/dbraw/zinc/83/41/76/757834176.db2.gz WFDNVNLQNRWWSX-RITPCOANSA-N 1 3 185.227 -2.073 20 0 AAADHO C[C@@H](N)C(=O)NCC1([NH3+])CC1 1122264280 757834908 /nfs/dbraw/zinc/83/49/08/757834908.db2.gz SUHHTRORWBCCBU-RXMQYKEDSA-N 1 3 157.217 -1.059 20 0 AAADHO C[C@H](N)C(=O)NCC1([NH3+])CC1 1122349521 757837217 /nfs/dbraw/zinc/83/72/17/757837217.db2.gz SUHHTRORWBCCBU-YFKPBYRVSA-N 1 3 157.217 -1.059 20 0 AAADHO NCC(=O)N[C@H]1C[C@H]([NH3+])C1 1122489333 757840375 /nfs/dbraw/zinc/84/03/75/757840375.db2.gz QTWMVOOGBGQFOW-URHBZAFASA-N 1 3 143.190 -1.449 20 0 AAADHO C[C@H](N)C(=O)N[C@H]1C[C@H]([NH3+])C1 1122489353 757840617 /nfs/dbraw/zinc/84/06/17/757840617.db2.gz RHZVNDNWSSBMDN-ZLUOBGJFSA-N 1 3 157.217 -1.061 20 0 AAADHO C[C@H](N)C(=O)N[C@H](C)C[NH3+] 211881619 573521499 /nfs/dbraw/zinc/52/14/99/573521499.db2.gz QTFCTAXXJAZPER-UHNVWZDZSA-N 1 3 145.206 -1.203 20 0 AAADHO [NH3+]CC1(O)CCN(CCO)CC1 107458635 573622077 /nfs/dbraw/zinc/62/20/77/573622077.db2.gz NFOZVXBSTXQLLP-UHFFFAOYSA-N 1 3 174.244 -1.236 20 0 AAADHO CCNCC(=O)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 308714610 573774476 /nfs/dbraw/zinc/77/44/76/573774476.db2.gz ARDFKRPJOKKYSU-QMSLJYSESA-N 1 3 183.255 -1.070 20 0 AAADHO C[C@@H](O)C[N@H+](C)C[C@@H](O)CN 393571044 573918326 /nfs/dbraw/zinc/91/83/26/573918326.db2.gz WATIISHNHPWSSP-RQJHMYQMSA-N 1 3 162.233 -1.381 20 0 AAADHO C[C@@H](O)C[N@@H+](C)C[C@@H](O)CN 393571044 573918329 /nfs/dbraw/zinc/91/83/29/573918329.db2.gz WATIISHNHPWSSP-RQJHMYQMSA-N 1 3 162.233 -1.381 20 0 AAADHO NCC(=O)NC1CC[NH2+]CC1 82254568 573993454 /nfs/dbraw/zinc/99/34/54/573993454.db2.gz LQDQYXSBBKSLTK-UHFFFAOYSA-N 1 3 157.217 -1.187 20 0 AAADHO NCC(=O)NCCN1CC[NH2+]CC1 83341164 1169113342 /nfs/dbraw/zinc/11/33/42/1169113342.db2.gz JPVKQRXLUYCVJU-UHFFFAOYSA-N 1 3 186.259 -2.034 20 0 AAADHO C[NH2+]CCCNC(=O)CN 83339511 1169114053 /nfs/dbraw/zinc/11/40/53/1169114053.db2.gz CEMMRGCJLMERPV-UHFFFAOYSA-N 1 3 145.206 -1.329 20 0 AAADHO COCCNCC(=O)NCC[NH3+] 86158122 1169123378 /nfs/dbraw/zinc/12/33/78/1169123378.db2.gz MHUHCJVAHCSNKL-UHFFFAOYSA-N 1 3 175.232 -1.703 20 0 AAADHO CC[NH2+]CCNC(=O)CN 115064220 1169152154 /nfs/dbraw/zinc/15/21/54/1169152154.db2.gz OKDMXIXPGHNVSA-UHFFFAOYSA-N 1 3 145.206 -1.329 20 0 AAADHO CNC[C@H](O)C[NH2+]C[C@H](C)O 142735131 1169209731 /nfs/dbraw/zinc/20/97/31/1169209731.db2.gz SOBFQECPLNRREO-BQBZGAKWSA-N 1 3 162.233 -1.463 20 0 AAADHO CNC[C@H](O)C[NH2+]C[C@@H](C)O 142735338 1169210422 /nfs/dbraw/zinc/21/04/22/1169210422.db2.gz SOBFQECPLNRREO-RQJHMYQMSA-N 1 3 162.233 -1.463 20 0 AAADHO CNC[C@@H](O)C[NH2+]C[C@@H](C)O 142734913 1169210873 /nfs/dbraw/zinc/21/08/73/1169210873.db2.gz SOBFQECPLNRREO-RNFRBKRXSA-N 1 3 162.233 -1.463 20 0 AAADHO CNC[C@@H](O)C[NH2+]C[C@H](C)O 142734697 1169211324 /nfs/dbraw/zinc/21/13/24/1169211324.db2.gz SOBFQECPLNRREO-NKWVEPMBSA-N 1 3 162.233 -1.463 20 0 AAADHO C[C@@H](CC[NH3+])NC(=O)CN 146048630 1169227724 /nfs/dbraw/zinc/22/77/24/1169227724.db2.gz RBTOOYHBZSODBM-YFKPBYRVSA-N 1 3 145.206 -1.201 20 0 AAADHO C[C@H](CC[NH3+])NC(=O)CN 146048818 1169228795 /nfs/dbraw/zinc/22/87/95/1169228795.db2.gz RBTOOYHBZSODBM-RXMQYKEDSA-N 1 3 145.206 -1.201 20 0 AAADHO C[NH2+][C@@H]1CCN(C(=O)CN)C1 201221104 1169303863 /nfs/dbraw/zinc/30/38/63/1169303863.db2.gz MACFYPDZDQRPHR-ZCFIWIBFSA-N 1 3 157.217 -1.235 20 0 AAADHO CC[C@H](O)C[NH2+]C[C@@H](O)CNC 201204632 1169304012 /nfs/dbraw/zinc/30/40/12/1169304012.db2.gz WEDWELARCKZXGE-YUMQZZPRSA-N 1 3 176.260 -1.073 20 0 AAADHO C[NH2+][C@H]1CCN(C(=O)CN)C1 201221140 1169304354 /nfs/dbraw/zinc/30/43/54/1169304354.db2.gz MACFYPDZDQRPHR-LURJTMIESA-N 1 3 157.217 -1.235 20 0 AAADHO CC[C@@H](O)C[NH2+]C[C@@H](O)CNC 201204664 1169304456 /nfs/dbraw/zinc/30/44/56/1169304456.db2.gz WEDWELARCKZXGE-SFYZADRCSA-N 1 3 176.260 -1.073 20 0 AAADHO CC[C@H](O)C[NH2+]C[C@H](O)CNC 201204563 1169304486 /nfs/dbraw/zinc/30/44/86/1169304486.db2.gz WEDWELARCKZXGE-JGVFFNPUSA-N 1 3 176.260 -1.073 20 0 AAADHO CC[C@@H](O)C[NH2+]C[C@H](O)CNC 201204603 1169304643 /nfs/dbraw/zinc/30/46/43/1169304643.db2.gz WEDWELARCKZXGE-HTQZYQBOSA-N 1 3 176.260 -1.073 20 0 AAADHO C[NH2+]CCNC(=O)[C@H](C)N 221165236 1169351516 /nfs/dbraw/zinc/35/15/16/1169351516.db2.gz WXKIKUVHZYODNX-YFKPBYRVSA-N 1 3 145.206 -1.331 20 0 AAADHO CN(C)C[C@@](C)(O)CNC(N)=[NH2+] 228630891 1169382909 /nfs/dbraw/zinc/38/29/09/1169382909.db2.gz KWPLJIIUQXFAFD-ZETCQYMHSA-N 1 3 174.248 -1.218 20 0 AAADHO CN(C)C[C@](C)(O)CNC(N)=[NH2+] 228630899 1169383732 /nfs/dbraw/zinc/38/37/32/1169383732.db2.gz KWPLJIIUQXFAFD-SSDOTTSWSA-N 1 3 174.248 -1.218 20 0 AAADHO NCC(=O)NCC1=CC[NH2+]CC1 306254468 1169468789 /nfs/dbraw/zinc/46/87/89/1169468789.db2.gz ODYMHHJRKGJVDD-UHFFFAOYSA-N 1 3 169.228 -1.019 20 0 AAADHO NCC(=O)N1CCO[C@@H](C[NH3+])C1 306679079 1169486411 /nfs/dbraw/zinc/48/64/11/1169486411.db2.gz BCGCHLDKPZCSRB-LURJTMIESA-N 1 3 173.216 -1.869 20 0 AAADHO NCC(=O)N1CCO[C@H](C[NH3+])C1 306679080 1169487348 /nfs/dbraw/zinc/48/73/48/1169487348.db2.gz BCGCHLDKPZCSRB-ZCFIWIBFSA-N 1 3 173.216 -1.869 20 0 AAADHO C[NH2+]CCNC(=O)C1(N)CC1 307574635 1169528896 /nfs/dbraw/zinc/52/88/96/1169528896.db2.gz CULNRTYWOMQKSC-UHFFFAOYSA-N 1 3 157.217 -1.187 20 0 AAADHO C[C@H](N)C(=O)N1CCO[C@H](C[NH3+])C1 307578680 1169529047 /nfs/dbraw/zinc/52/90/47/1169529047.db2.gz ODVVJKAHXQQZQY-NKWVEPMBSA-N 1 3 187.243 -1.480 20 0 AAADHO C[C@H](N)C(=O)N1CCO[C@@H](C[NH3+])C1 307578679 1169529132 /nfs/dbraw/zinc/52/91/32/1169529132.db2.gz ODVVJKAHXQQZQY-BQBZGAKWSA-N 1 3 187.243 -1.480 20 0 AAADHO NCC(=O)NC[C@@H]([NH3+])C1CC1 307609057 1169530691 /nfs/dbraw/zinc/53/06/91/1169530691.db2.gz HKKBSRIDGURGLX-ZCFIWIBFSA-N 1 3 157.217 -1.201 20 0 AAADHO NCC(=O)NC[C@H]([NH3+])C1CC1 307609056 1169531141 /nfs/dbraw/zinc/53/11/41/1169531141.db2.gz HKKBSRIDGURGLX-LURJTMIESA-N 1 3 157.217 -1.201 20 0 AAADHO C[C@H]([NH3+])[C@H]1CN(C(=O)CN)CCO1 307747954 1169541095 /nfs/dbraw/zinc/54/10/95/1169541095.db2.gz ARMNNEDKUGRUGK-NKWVEPMBSA-N 1 3 187.243 -1.480 20 0 AAADHO C[C@@H]([NH3+])[C@@H]1CN(C(=O)CN)CCO1 307747956 1169541895 /nfs/dbraw/zinc/54/18/95/1169541895.db2.gz ARMNNEDKUGRUGK-RQJHMYQMSA-N 1 3 187.243 -1.480 20 0 AAADHO C[C@@H]([NH3+])[C@H]1CN(C(=O)CN)CCO1 307747955 1169542099 /nfs/dbraw/zinc/54/20/99/1169542099.db2.gz ARMNNEDKUGRUGK-RNFRBKRXSA-N 1 3 187.243 -1.480 20 0 AAADHO C[C@H]([NH3+])[C@@H]1CN(C(=O)CN)CCO1 307747953 1169542175 /nfs/dbraw/zinc/54/21/75/1169542175.db2.gz ARMNNEDKUGRUGK-BQBZGAKWSA-N 1 3 187.243 -1.480 20 0 AAADHO CO[C@@H](CN)C(=O)N1CC[C@@H]([NH3+])C1 308598348 1169551497 /nfs/dbraw/zinc/55/14/97/1169551497.db2.gz ADSUTVWVHIAYCG-RQJHMYQMSA-N 1 3 187.243 -1.480 20 0 AAADHO Cn1cc(CNC(CN)C[NH3+])cn1 308999462 1169553167 /nfs/dbraw/zinc/55/31/67/1169553167.db2.gz NOQGUSCLKNGGMX-UHFFFAOYSA-N 1 3 183.259 -1.204 20 0 AAADHO C[NH2+]C[C@@H](C)CNC(=O)CN 381921193 1169597397 /nfs/dbraw/zinc/59/73/97/1169597397.db2.gz LASTWHPXHKCEBW-ZCFIWIBFSA-N 1 3 159.233 -1.083 20 0 AAADHO C[NH2+]C[C@H](C)CNC(=O)CN 381921192 1169597506 /nfs/dbraw/zinc/59/75/06/1169597506.db2.gz LASTWHPXHKCEBW-LURJTMIESA-N 1 3 159.233 -1.083 20 0 AAADHO CO[C@@H](CN)C(=O)NC[C@H](C)C[NH3+] 389227258 1169636800 /nfs/dbraw/zinc/63/68/00/1169636800.db2.gz RCINHJMXSJMDQR-RQJHMYQMSA-N 1 3 189.259 -1.329 20 0 AAADHO CO[C@@H](CN)C(=O)NC[C@@H](C)C[NH3+] 389227255 1169637248 /nfs/dbraw/zinc/63/72/48/1169637248.db2.gz RCINHJMXSJMDQR-BQBZGAKWSA-N 1 3 189.259 -1.329 20 0 AAADHO CO[C@@H](CN)C(=O)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 389619946 1169638830 /nfs/dbraw/zinc/63/88/30/1169638830.db2.gz IGIUHIUANBKSIB-FKSUSPILSA-N 1 3 199.254 -1.706 20 0 AAADHO CO[C@@H](CN)C(=O)N[C@@H](C)CC[NH3+] 389282930 1169639296 /nfs/dbraw/zinc/63/92/96/1169639296.db2.gz SXKHILDFIIZFLN-BQBZGAKWSA-N 1 3 189.259 -1.186 20 0 AAADHO CO[C@@H](CN)C(=O)N[C@H](C)CC[NH3+] 389282933 1169639961 /nfs/dbraw/zinc/63/99/61/1169639961.db2.gz SXKHILDFIIZFLN-RQJHMYQMSA-N 1 3 189.259 -1.186 20 0 AAADHO [NH3+]CCC(=O)NC[C@H]1CNCCO1 1261500891 1170114732 /nfs/dbraw/zinc/11/47/32/1170114732.db2.gz JMDCUOIFOXRRSM-SSDOTTSWSA-N 1 3 187.243 -1.560 20 0 AAADHO C[NH2+]CC(=O)NC[C@@H]1CNCCO1 1261475077 1170115086 /nfs/dbraw/zinc/11/50/86/1170115086.db2.gz OPKDLMKBGIDOLQ-ZETCQYMHSA-N 1 3 187.243 -1.690 20 0 AAADHO C[NH2+]CC(=O)NC[C@H]1CNCCO1 1261475076 1170115343 /nfs/dbraw/zinc/11/53/43/1170115343.db2.gz OPKDLMKBGIDOLQ-SSDOTTSWSA-N 1 3 187.243 -1.690 20 0 AAADHO [NH3+]CCC(=O)NC[C@@H]1CNCCO1 1261500892 1170115613 /nfs/dbraw/zinc/11/56/13/1170115613.db2.gz JMDCUOIFOXRRSM-ZETCQYMHSA-N 1 3 187.243 -1.560 20 0 AAADHO C[C@@H]1C[C@@H]([NH3+])CN1C(=O)CN 1262009649 1170122221 /nfs/dbraw/zinc/12/22/21/1170122221.db2.gz DUELAJQVXTWAHJ-PHDIDXHHSA-N 1 3 157.217 -1.107 20 0 AAADHO C[C@@H]1C[C@H]([NH3+])CN1C(=O)CN 1262009650 1170122357 /nfs/dbraw/zinc/12/23/57/1170122357.db2.gz DUELAJQVXTWAHJ-RITPCOANSA-N 1 3 157.217 -1.107 20 0 AAADHO CO[C@@H](CN)C(=O)N(C)CC[NH3+] 1262035422 1170122500 /nfs/dbraw/zinc/12/25/00/1170122500.db2.gz JJQLZRYYXNQSDJ-LURJTMIESA-N 1 3 175.232 -1.623 20 0 AAADHO C[C@H]1C[C@@H]([NH3+])CN1C(=O)CN 1262009648 1170123285 /nfs/dbraw/zinc/12/32/85/1170123285.db2.gz DUELAJQVXTWAHJ-NTSWFWBYSA-N 1 3 157.217 -1.107 20 0 AAADHO C[C@H]1C[C@H]([NH3+])CN1C(=O)CN 1262009651 1170123694 /nfs/dbraw/zinc/12/36/94/1170123694.db2.gz DUELAJQVXTWAHJ-WDSKDSINSA-N 1 3 157.217 -1.107 20 0 AAADHO NCC(=O)NCC1([NH3+])CC1 1263234529 1170141033 /nfs/dbraw/zinc/14/10/33/1170141033.db2.gz ASGDEFLVPJYFIL-UHFFFAOYSA-N 1 3 143.190 -1.447 20 0 AAADHO C[C@@H]1CN(C(=O)CN)C[C@H]1[NH3+] 1263215686 1170141752 /nfs/dbraw/zinc/14/17/52/1170141752.db2.gz DOJASGUBBACCTG-PHDIDXHHSA-N 1 3 157.217 -1.249 20 0 AAADHO C[C@@H](N)C(=O)N[C@H]1C[C@H]([NH3+])C1 1263320976 1170143017 /nfs/dbraw/zinc/14/30/17/1170143017.db2.gz RHZVNDNWSSBMDN-HSUXUTPPSA-N 1 3 157.217 -1.061 20 0 AAADHO O=C(NC[C@H]1CNCCO1)[C@H]1CC[NH2+]1 1326001347 1170236448 /nfs/dbraw/zinc/23/64/48/1170236448.db2.gz IPAOLFPOEVIHIQ-HTQZYQBOSA-N 1 3 199.254 -1.547 20 0 AAADHO O=C(NC[C@@H]1CNCCO1)[C@H]1CC[NH2+]1 1326001348 1170236880 /nfs/dbraw/zinc/23/68/80/1170236880.db2.gz IPAOLFPOEVIHIQ-JGVFFNPUSA-N 1 3 199.254 -1.547 20 0 AAADHO CNC[C@H](O)C[NH2+][C@@H](C)[C@H](C)O 1326201229 1170239034 /nfs/dbraw/zinc/23/90/34/1170239034.db2.gz VADNZQWCWMPKDA-FXQIFTODSA-N 1 3 176.260 -1.074 20 0 AAADHO CNC[C@H](O)C[NH2+][C@H](C)[C@@H](C)O 1326201230 1170239557 /nfs/dbraw/zinc/23/95/57/1170239557.db2.gz VADNZQWCWMPKDA-PRJMDXOYSA-N 1 3 176.260 -1.074 20 0 AAADHO CNC[C@H](O)C[NH2+][C@H](C)[C@H](C)O 1326201209 1170239768 /nfs/dbraw/zinc/23/97/68/1170239768.db2.gz VADNZQWCWMPKDA-CSMHCCOUSA-N 1 3 176.260 -1.074 20 0 AAADHO CNC[C@H](O)C[NH2+][C@@H](C)[C@@H](C)O 1326201231 1170240073 /nfs/dbraw/zinc/24/00/73/1170240073.db2.gz VADNZQWCWMPKDA-RNJXMRFFSA-N 1 3 176.260 -1.074 20 0 AAADHO CC[C@H]([NH3+])CNC(=O)CN 1327120228 1170246308 /nfs/dbraw/zinc/24/63/08/1170246308.db2.gz CUUDYKVCYKVMTB-YFKPBYRVSA-N 1 3 145.206 -1.201 20 0 AAADHO NC1(C(=O)NC[C@@H]2C[NH2+]CCO2)CC1 1327106820 1170246842 /nfs/dbraw/zinc/24/68/42/1170246842.db2.gz HXQKFOVPXNZBGZ-ZETCQYMHSA-N 1 3 199.254 -1.418 20 0 AAADHO CC[C@@H]([NH3+])CNC(=O)CN 1327120172 1170247380 /nfs/dbraw/zinc/24/73/80/1170247380.db2.gz CUUDYKVCYKVMTB-RXMQYKEDSA-N 1 3 145.206 -1.201 20 0 AAADHO NC1(C(=O)NC[C@H]2C[NH2+]CCO2)CC1 1327106818 1170248573 /nfs/dbraw/zinc/24/85/73/1170248573.db2.gz HXQKFOVPXNZBGZ-SSDOTTSWSA-N 1 3 199.254 -1.418 20 0 AAADHO C[C@]1(NC(=O)CN)CC[NH2+]C1 1327592356 1170252303 /nfs/dbraw/zinc/25/23/03/1170252303.db2.gz JZZDMRQPXPNLCB-ZETCQYMHSA-N 1 3 157.217 -1.187 20 0 AAADHO C[C@@]1(NC(=O)CN)CC[NH2+]C1 1327592341 1170253818 /nfs/dbraw/zinc/25/38/18/1170253818.db2.gz JZZDMRQPXPNLCB-SSDOTTSWSA-N 1 3 157.217 -1.187 20 0 AAADHO C[NH2+]C[C@@H](C)NC(=O)CN 1328456571 1170262528 /nfs/dbraw/zinc/26/25/28/1170262528.db2.gz AQRRKPMTFVZCTM-RXMQYKEDSA-N 1 3 145.206 -1.331 20 0 AAADHO C[NH2+]C[C@H](C)NC(=O)CN 1328456572 1170262666 /nfs/dbraw/zinc/26/26/66/1170262666.db2.gz AQRRKPMTFVZCTM-YFKPBYRVSA-N 1 3 145.206 -1.331 20 0 AAADHO CN(CC[NH3+])C(=O)C1(N)CC1 1329520602 1170270465 /nfs/dbraw/zinc/27/04/65/1170270465.db2.gz JYBUAIQIUQLNFL-UHFFFAOYSA-N 1 3 157.217 -1.105 20 0 AAADHO C[NH2+]C[C@H](C)NC(=O)[C@H](CN)OC 1330877174 1170285861 /nfs/dbraw/zinc/28/58/61/1170285861.db2.gz REAIOBJWOXWWHD-BQBZGAKWSA-N 1 3 189.259 -1.316 20 0 AAADHO C[NH2+]C[C@@H](C)NC(=O)[C@H](CN)OC 1330877175 1170285921 /nfs/dbraw/zinc/28/59/21/1170285921.db2.gz REAIOBJWOXWWHD-RQJHMYQMSA-N 1 3 189.259 -1.316 20 0 AAADHO CN(CCOCC[NH3+])C(=O)CN 1331725673 1170296311 /nfs/dbraw/zinc/29/63/11/1170296311.db2.gz NRVFGTHWHKKTIQ-UHFFFAOYSA-N 1 3 175.232 -1.621 20 0 AAADHO NCC(=O)NC[C@@H]1C[NH2+]CCO1 1332022349 1170297532 /nfs/dbraw/zinc/29/75/32/1170297532.db2.gz JPHNVPUPEIVYRP-LURJTMIESA-N 1 3 173.216 -1.950 20 0 AAADHO NCC(=O)NC[C@@H]1C[NH2+]CCCO1 1332022179 1170298364 /nfs/dbraw/zinc/29/83/64/1170298364.db2.gz FLQNGVCQDZWFIL-ZETCQYMHSA-N 1 3 187.243 -1.560 20 0 AAADHO NCC(=O)NC[C@H]1C[NH2+]CCO1 1332022350 1170299727 /nfs/dbraw/zinc/29/97/27/1170299727.db2.gz JPHNVPUPEIVYRP-ZCFIWIBFSA-N 1 3 173.216 -1.950 20 0 AAADHO NCC(=O)NC[C@H]1C[NH2+]CCCO1 1332022171 1170299937 /nfs/dbraw/zinc/29/99/37/1170299937.db2.gz FLQNGVCQDZWFIL-SSDOTTSWSA-N 1 3 187.243 -1.560 20 0 AAADHO CCOC(=O)[C@@H](C)NC(CN)C[NH3+] 1333529168 1170325162 /nfs/dbraw/zinc/32/51/62/1170325162.db2.gz MALDUPSXDDWMGA-ZCFIWIBFSA-N 1 3 189.259 -1.186 20 0 AAADHO CCOC(=O)[C@H](C)NC(CN)C[NH3+] 1333529167 1170325897 /nfs/dbraw/zinc/32/58/97/1170325897.db2.gz MALDUPSXDDWMGA-LURJTMIESA-N 1 3 189.259 -1.186 20 0 AAADHO CCOC(=O)CCNC(CN)C[NH3+] 1335190871 1170351527 /nfs/dbraw/zinc/35/15/27/1170351527.db2.gz WAFCEBZRQXBORG-UHFFFAOYSA-N 1 3 189.259 -1.185 20 0 AAADHO COC(=O)CCC[NH2+]C(CN)CN 1339914129 1170423498 /nfs/dbraw/zinc/42/34/98/1170423498.db2.gz LPWPVYOEEJJHMS-UHFFFAOYSA-N 1 3 189.259 -1.185 20 0 AAADHO NCC(=O)NCC1(O)C[NH2+]C1 1340594236 1170427996 /nfs/dbraw/zinc/42/79/96/1170427996.db2.gz JZBDKKFPXKMDIL-UHFFFAOYSA-N 1 3 159.189 -2.604 20 0 AAADHO C[C@@H](N)C(=O)N[C@@H]1C[NH2+]C[C@@H]1O 1340785504 1170429590 /nfs/dbraw/zinc/42/95/90/1170429590.db2.gz DVFIEXRRSMETFN-PBXRRBTRSA-N 1 3 173.216 -2.218 20 0 AAADHO CC[C@H](N)C(=O)N[C@@H]1C[NH2+]C[C@@H]1O 1342175670 1170444460 /nfs/dbraw/zinc/44/44/60/1170444460.db2.gz JTNJKQUONPJWDP-XVMARJQXSA-N 1 3 187.243 -1.827 20 0 AAADHO C[C@H](N)C(=O)NCC1(O)C[NH2+]C1 1342190834 1170445310 /nfs/dbraw/zinc/44/53/10/1170445310.db2.gz OSRPIDDNAVSYOP-YFKPBYRVSA-N 1 3 173.216 -2.216 20 0 AAADHO CO[C@@H](CN)C(=O)N[C@H]1C[C@H]([NH3+])C1 1342160549 1170445379 /nfs/dbraw/zinc/44/53/79/1170445379.db2.gz UEAUWIZRKQLNKC-ACZMJKKPSA-N 1 3 187.243 -1.434 20 0 AAADHO C[C@H](N)C(=O)N[C@@H]1C[NH2+]C[C@@H]1O 1344080722 1170462632 /nfs/dbraw/zinc/46/26/32/1170462632.db2.gz DVFIEXRRSMETFN-JKUQZMGJSA-N 1 3 173.216 -2.218 20 0 AAADHO CO[C@@H](CN)C(=O)NCC1([NH3+])CC1 1345294027 1170470937 /nfs/dbraw/zinc/47/09/37/1170470937.db2.gz FUCWQGVLEQCBSV-LURJTMIESA-N 1 3 187.243 -1.432 20 0 AAADHO NCC(=O)N[C@@H]1C[NH2+]C[C@@H]1O 1354330443 1170548759 /nfs/dbraw/zinc/54/87/59/1170548759.db2.gz KUVUKDLDGVBLBA-UHNVWZDZSA-N 1 3 159.189 -2.606 20 0 AAADHO NC1(C(=O)NCC2(O)C[NH2+]C2)CC1 1521919255 1170628163 /nfs/dbraw/zinc/62/81/63/1170628163.db2.gz PZYRSHOAUKLLHP-UHFFFAOYSA-N 1 3 185.227 -2.072 20 0 AAADHO CC[C@@H](N)C(=O)N[C@@H]1C[NH2+]C[C@@H]1O 1522082926 1170628933 /nfs/dbraw/zinc/62/89/33/1170628933.db2.gz JTNJKQUONPJWDP-QYNIQEEDSA-N 1 3 187.243 -1.827 20 0 AAADHO C[C@@H](CCO)NC[C@H]1C[NH2+]C[C@H]1O 1575967967 1170690718 /nfs/dbraw/zinc/69/07/18/1170690718.db2.gz QVIDCTMAPCYHQM-DJLDLDEBSA-N 1 3 188.271 -1.073 20 0 AAADHO C[C@H](CCO)NC[C@H]1C[NH2+]C[C@H]1O 1575967968 1170690838 /nfs/dbraw/zinc/69/08/38/1170690838.db2.gz QVIDCTMAPCYHQM-IWSPIJDZSA-N 1 3 188.271 -1.073 20 0 AAADHO NCC(=O)N1CC([NH2+][C@H]2CCOC2)C1 1580207737 1170749711 /nfs/dbraw/zinc/74/97/11/1170749711.db2.gz YGZCCPNCKHLAEI-ZETCQYMHSA-N 1 3 199.254 -1.466 20 0 AAADHO NCC(=O)N1CC([NH2+][C@@H]2CCOC2)C1 1580207735 1170750066 /nfs/dbraw/zinc/75/00/66/1170750066.db2.gz YGZCCPNCKHLAEI-SSDOTTSWSA-N 1 3 199.254 -1.466 20 0 AAADHO