smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH2+]CC(=O)NCCc1nc[nH]n1 70646603 571719790 /nfs/dbraw/zinc/71/97/90/571719790.db2.gz IVBYEQVZAYVEIF-UHFFFAOYSA-N 1 1 183.215 -1.317 20 0 AAADMO C[C@H]([NH3+])C(=O)NCCc1nc[nH]n1 70646582 571720529 /nfs/dbraw/zinc/72/05/29/571720529.db2.gz UIUJAXVZRPLJHU-YFKPBYRVSA-N 1 1 183.215 -1.189 20 0 AAADMO C[C@@H]([NH3+])C(=O)NCCc1nc[nH]n1 70646591 571720689 /nfs/dbraw/zinc/72/06/89/571720689.db2.gz UIUJAXVZRPLJHU-RXMQYKEDSA-N 1 1 183.215 -1.189 20 0 AAADMO [NH3+]CCC(=O)NCCc1nc[nH]n1 70819727 571760273 /nfs/dbraw/zinc/76/02/73/571760273.db2.gz ALDMMBWDSVRWPQ-UHFFFAOYSA-N 1 1 183.215 -1.188 20 0 AAADMO COC(=O)[C@@H]([NH3+])CCON 104589230 571797443 /nfs/dbraw/zinc/79/74/43/571797443.db2.gz CMHKHPKHWVVBPE-BYPYZUCNSA-N 1 1 148.162 -1.233 20 0 AAADMO C[N@@H+](CCOCCO)C[C@H](O)CO 301045164 571865890 /nfs/dbraw/zinc/86/58/90/571865890.db2.gz NISAMTYTFFYYNX-QMMMGPOBSA-N 1 1 193.243 -1.720 20 0 AAADMO C[N@@H+](CCOCCO)CC(N)=O 300746839 571875604 /nfs/dbraw/zinc/87/56/04/571875604.db2.gz XZVAQKSYYNFZJR-UHFFFAOYSA-N 1 1 176.216 -1.588 20 0 AAADMO C[N@H+](CCOCCO)CC(N)=O 300746839 571875601 /nfs/dbraw/zinc/87/56/01/571875601.db2.gz XZVAQKSYYNFZJR-UHFFFAOYSA-N 1 1 176.216 -1.588 20 0 AAADMO CNC(=O)C[N@H+](C)CCOCCO 300746842 571877701 /nfs/dbraw/zinc/87/77/01/571877701.db2.gz YBQQZNPKZWXQMO-UHFFFAOYSA-N 1 1 190.243 -1.327 20 0 AAADMO CNC(=O)C[N@@H+](C)CCOCCO 300746842 571877703 /nfs/dbraw/zinc/87/77/03/571877703.db2.gz YBQQZNPKZWXQMO-UHFFFAOYSA-N 1 1 190.243 -1.327 20 0 AAADMO C[N@@H+](CCOCCO)CCC(N)=O 301054083 571878520 /nfs/dbraw/zinc/87/85/20/571878520.db2.gz ZQXPJPPSGWBBLT-UHFFFAOYSA-N 1 1 190.243 -1.198 20 0 AAADMO C[N@@H+](CCCO)C[C@H](O)CO 300752554 571879170 /nfs/dbraw/zinc/87/91/70/571879170.db2.gz HZEQDQBIGVFLHV-ZETCQYMHSA-N 1 1 163.217 -1.346 20 0 AAADMO C[N@@H+](CCO)CCC(N)=O 32016240 571963148 /nfs/dbraw/zinc/96/31/48/571963148.db2.gz PQZNSKMCPVYVJY-UHFFFAOYSA-N 1 1 146.190 -1.214 20 0 AAADMO CNC(=O)C[NH2+]CC(=O)NC1CC1 37116283 572100018 /nfs/dbraw/zinc/10/00/18/572100018.db2.gz UAJPOVRGHHNUBW-UHFFFAOYSA-N 1 1 185.227 -1.399 20 0 AAADMO NC(=O)C[C@@H]([NH3+])C(=O)NCC1CC1 37481672 572159572 /nfs/dbraw/zinc/15/95/72/572159572.db2.gz UAAKCOQKFXECHT-ZCFIWIBFSA-N 1 1 185.227 -1.285 20 0 AAADMO OC[C@H](O)C[NH2+]Cc1ncc[nH]1 83340056 572204028 /nfs/dbraw/zinc/20/40/28/572204028.db2.gz YYKXGUBCCIYVOZ-ZCFIWIBFSA-N 1 1 171.200 -1.148 20 0 AAADMO C[NH+](C)CCN[C@@H]1COC[C@H]1O 37883233 572226204 /nfs/dbraw/zinc/22/62/04/572226204.db2.gz UGMJDIFTAZDZRD-HTQZYQBOSA-N 1 1 174.244 -1.103 20 0 AAADMO C[N@@H+](CCC(N)=O)CC(N)=O 42250332 572234593 /nfs/dbraw/zinc/23/45/93/572234593.db2.gz SIYLPGLFLZEBQX-UHFFFAOYSA-N 1 1 159.189 -1.721 20 0 AAADMO OCC(CO)[NH2+]Cc1ncc[nH]1 83689891 572375430 /nfs/dbraw/zinc/37/54/30/572375430.db2.gz QNDJGGLPRUBLOI-UHFFFAOYSA-N 1 1 171.200 -1.148 20 0 AAADMO OCC(CO)[NH2+]Cc1cc[nH]n1 83693052 572376960 /nfs/dbraw/zinc/37/69/60/572376960.db2.gz JDFOZERCPRZTHF-UHFFFAOYSA-N 1 1 171.200 -1.148 20 0 AAADMO Cn1cc(C[NH2+]C(CO)CO)nn1 83691352 572377708 /nfs/dbraw/zinc/37/77/08/572377708.db2.gz OUFWTGJRNDNREZ-UHFFFAOYSA-N 1 1 186.215 -1.742 20 0 AAADMO [NH3+]CCNC(=O)C[C@H]1COCCN1 87509147 572522676 /nfs/dbraw/zinc/52/26/76/572522676.db2.gz UMILZJSHYIKABQ-ZETCQYMHSA-N 1 1 187.243 -1.560 20 0 AAADMO [NH3+]CCNC(=O)C[C@@H]1COCCN1 87509150 572523182 /nfs/dbraw/zinc/52/31/82/572523182.db2.gz UMILZJSHYIKABQ-SSDOTTSWSA-N 1 1 187.243 -1.560 20 0 AAADMO O=C(NCCc1nc[nH]n1)C1C[NH2+]C1 84412595 572545372 /nfs/dbraw/zinc/54/53/72/572545372.db2.gz ZCYBWUFUDHHKEV-UHFFFAOYSA-N 1 1 195.226 -1.317 20 0 AAADMO Cn1ncnc1C[NH2+]C[C@H](O)CO 85248559 572712409 /nfs/dbraw/zinc/71/24/09/572712409.db2.gz FFNKZBKFJDFIDR-LURJTMIESA-N 1 1 186.215 -1.742 20 0 AAADMO C[C@H](O)C[N@H+](CCO)CC(N)=O 308110285 572731837 /nfs/dbraw/zinc/73/18/37/572731837.db2.gz JVVLFRPGWGRUQR-LURJTMIESA-N 1 1 176.216 -1.853 20 0 AAADMO C[C@H](O)C[N@@H+](CCO)CC(N)=O 308110285 572731842 /nfs/dbraw/zinc/73/18/42/572731842.db2.gz JVVLFRPGWGRUQR-LURJTMIESA-N 1 1 176.216 -1.853 20 0 AAADMO C[C@@H](O)C[N@H+](CCO)CC(N)=O 308110286 572733527 /nfs/dbraw/zinc/73/35/27/572733527.db2.gz JVVLFRPGWGRUQR-ZCFIWIBFSA-N 1 1 176.216 -1.853 20 0 AAADMO C[C@@H](O)C[N@@H+](CCO)CC(N)=O 308110286 572733531 /nfs/dbraw/zinc/73/35/31/572733531.db2.gz JVVLFRPGWGRUQR-ZCFIWIBFSA-N 1 1 176.216 -1.853 20 0 AAADMO C[S@](=O)CC[NH+](CCO)CCO 238504270 572752351 /nfs/dbraw/zinc/75/23/51/572752351.db2.gz IRXZYSZPNZFQEU-LBPRGKRZSA-N 1 1 195.284 -1.349 20 0 AAADMO C[C@@H](O)C[N@H+](C)CCS(N)(=O)=O 307949772 572824560 /nfs/dbraw/zinc/82/45/60/572824560.db2.gz MXRFTGZKQZPVOI-ZCFIWIBFSA-N 1 1 196.272 -1.413 20 0 AAADMO C[C@@H](O)C[N@@H+](C)CCS(N)(=O)=O 307949772 572824562 /nfs/dbraw/zinc/82/45/62/572824562.db2.gz MXRFTGZKQZPVOI-ZCFIWIBFSA-N 1 1 196.272 -1.413 20 0 AAADMO C[C@H](O)C[N@H+](C)CCS(N)(=O)=O 307949771 572825169 /nfs/dbraw/zinc/82/51/69/572825169.db2.gz MXRFTGZKQZPVOI-LURJTMIESA-N 1 1 196.272 -1.413 20 0 AAADMO C[C@H](O)C[N@@H+](C)CCS(N)(=O)=O 307949771 572825172 /nfs/dbraw/zinc/82/51/72/572825172.db2.gz MXRFTGZKQZPVOI-LURJTMIESA-N 1 1 196.272 -1.413 20 0 AAADMO C[NH2+]CCNC(=O)[C@@H](N)COC 308157240 572878027 /nfs/dbraw/zinc/87/80/27/572878027.db2.gz BNYPDYIEIHNKHQ-LURJTMIESA-N 1 1 175.232 -1.704 20 0 AAADMO C[NH2+]CCN(C)C(=O)[C@@H](N)COC 88004494 572912060 /nfs/dbraw/zinc/91/20/60/572912060.db2.gz ZXALZEVYRLEJRC-ZETCQYMHSA-N 1 1 189.259 -1.362 20 0 AAADMO COC[C@H](N)C(=O)NCCCC[NH3+] 88003660 572915540 /nfs/dbraw/zinc/91/55/40/572915540.db2.gz GZINKKUNSSRQQF-ZETCQYMHSA-N 1 1 189.259 -1.185 20 0 AAADMO COC[C@H]([NH3+])C(=O)NCc1nnc[nH]1 88003383 572917719 /nfs/dbraw/zinc/91/77/19/572917719.db2.gz GXBOEVJIXMTNRF-YFKPBYRVSA-N 1 1 199.214 -1.605 20 0 AAADMO OCCOCC[N@H+]1C[C@H](O)[C@H](O)C1 86331948 572921495 /nfs/dbraw/zinc/92/14/95/572921495.db2.gz KZQODNMMEIUYKM-OCAPTIKFSA-N 1 1 191.227 -1.967 20 0 AAADMO COC(C[N@H+]1C[C@H](O)[C@H](O)C1)OC 88009549 572923971 /nfs/dbraw/zinc/92/39/71/572923971.db2.gz GYVYPKJGOWPHHR-KNVOCYPGSA-N 1 1 191.227 -1.357 20 0 AAADMO [NH3+]CCCN[C@@H]1COC[C@H]1O 51356227 572964965 /nfs/dbraw/zinc/96/49/65/572964965.db2.gz CMTBMOSINBTGKE-RNFRBKRXSA-N 1 1 160.217 -1.316 20 0 AAADMO C[C@H](O)C[N@@H+](C)CC(N)=O 51821824 572980489 /nfs/dbraw/zinc/98/04/89/572980489.db2.gz MHDLPGGGNSWGJB-YFKPBYRVSA-N 1 1 146.190 -1.216 20 0 AAADMO COC[C@H](N)C(=O)N[C@H](C)CC[NH3+] 393655420 573017662 /nfs/dbraw/zinc/01/76/62/573017662.db2.gz HOUOSEVNCDAVNK-RQJHMYQMSA-N 1 1 189.259 -1.186 20 0 AAADMO CNC(=O)C[N@@H+](C)CCC(N)=O 50877906 573047003 /nfs/dbraw/zinc/04/70/03/573047003.db2.gz NHDALYCMNHTBDI-UHFFFAOYSA-N 1 1 173.216 -1.460 20 0 AAADMO CCNC(=O)C[N@@H+](C)C[C@H](O)CO 308239423 573057700 /nfs/dbraw/zinc/05/77/00/573057700.db2.gz SAUMOQWMXPOJAO-ZETCQYMHSA-N 1 1 190.243 -1.593 20 0 AAADMO CCNC(=O)C[N@H+](C)C[C@H](O)CO 308239423 573057693 /nfs/dbraw/zinc/05/76/93/573057693.db2.gz SAUMOQWMXPOJAO-ZETCQYMHSA-N 1 1 190.243 -1.593 20 0 AAADMO CN(C)C(=O)C[NH+](CCO)CCO 49753435 573085307 /nfs/dbraw/zinc/08/53/07/573085307.db2.gz IUZAFQNNECZYSJ-UHFFFAOYSA-N 1 1 190.243 -1.639 20 0 AAADMO CNC(=O)CC[N@@H+](C)CC(=O)NC 308500715 573091629 /nfs/dbraw/zinc/09/16/29/573091629.db2.gz WPDPTVRAUSSVNB-UHFFFAOYSA-N 1 1 187.243 -1.200 20 0 AAADMO C[C@H](C[NH3+])NC(=O)c1cnn[nH]1 82577153 573108228 /nfs/dbraw/zinc/10/82/28/573108228.db2.gz GJBOVLZIAWYMME-SCSAIBSYSA-N 1 1 169.188 -1.118 20 0 AAADMO C[C@@H](C[NH3+])NC(=O)c1cnn[nH]1 82577151 573109302 /nfs/dbraw/zinc/10/93/02/573109302.db2.gz GJBOVLZIAWYMME-BYPYZUCNSA-N 1 1 169.188 -1.118 20 0 AAADMO C[N@H+]1CC[C@@H](C(=O)NOCCO)C1 308272059 573127582 /nfs/dbraw/zinc/12/75/82/573127582.db2.gz SQGCZPILRQMQFT-SSDOTTSWSA-N 1 1 188.227 -1.022 20 0 AAADMO [NH3+][C@@H]1C(=O)OC[C@H]1O 104651530 573127721 /nfs/dbraw/zinc/12/77/21/573127721.db2.gz JWYJRISKBFDBGT-GBXIJSLDSA-N 1 1 117.104 -1.769 20 0 AAADMO CNC(=[NH2+])NC[C@@H]1CN(C)CCN1C 82670275 573151785 /nfs/dbraw/zinc/15/17/85/573151785.db2.gz JBEVCRRKPWPHFC-MRVPVSSYSA-N 1 1 199.302 -1.024 20 0 AAADMO CN1CC[N@@H+](C)C[C@H]1CNC(N)=O 82669140 573152070 /nfs/dbraw/zinc/15/20/70/573152070.db2.gz CUXGRZUIVLGHMD-SSDOTTSWSA-N 1 1 186.259 -1.100 20 0 AAADMO CNC(=[NH2+])NC[C@H]1CN(C)CCN1C 82670277 573152400 /nfs/dbraw/zinc/15/24/00/573152400.db2.gz JBEVCRRKPWPHFC-QMMMGPOBSA-N 1 1 199.302 -1.024 20 0 AAADMO C[N@@H+](CCO)CCC(=O)NC(N)=O 49957155 573159516 /nfs/dbraw/zinc/15/95/16/573159516.db2.gz MKCSDSDVTFLORD-UHFFFAOYSA-N 1 1 189.215 -1.505 20 0 AAADMO Cn1cnc(C[NH2+]C[C@@H](O)CO)c1 308322476 573246449 /nfs/dbraw/zinc/24/64/49/573246449.db2.gz CFMKAUFCIBOUEK-MRVPVSSYSA-N 1 1 185.227 -1.137 20 0 AAADMO Cn1cnc(C[NH2+]C(CO)CO)c1 308328798 573253137 /nfs/dbraw/zinc/25/31/37/573253137.db2.gz JBHQUHLYSYHOBM-UHFFFAOYSA-N 1 1 185.227 -1.137 20 0 AAADMO C[C@]1(C(N)=O)CC[N@@H+](CC(N)=O)C1 235746459 573264390 /nfs/dbraw/zinc/26/43/90/573264390.db2.gz JWTBJQGOFYCDAO-QMMMGPOBSA-N 1 1 185.227 -1.331 20 0 AAADMO NC(=O)C1([NH2+]CC(=O)NC2CC2)CC1 308534574 573287357 /nfs/dbraw/zinc/28/73/57/573287357.db2.gz CYWVTRNJQTVYTD-UHFFFAOYSA-N 1 1 197.238 -1.128 20 0 AAADMO NC(=O)C1([NH2+]CC(=O)N2CCC2)CC1 308551117 573320256 /nfs/dbraw/zinc/32/02/56/573320256.db2.gz WWAZCLJFKBATIM-UHFFFAOYSA-N 1 1 197.238 -1.174 20 0 AAADMO C[N@H+](CC(N)=O)[C@]1(CO)CCOC1 308357999 573348834 /nfs/dbraw/zinc/34/88/34/573348834.db2.gz LFUKXGVIGILCSV-QMMMGPOBSA-N 1 1 188.227 -1.445 20 0 AAADMO C[N@@H+](CC(N)=O)[C@]1(CO)CCOC1 308357999 573348836 /nfs/dbraw/zinc/34/88/36/573348836.db2.gz LFUKXGVIGILCSV-QMMMGPOBSA-N 1 1 188.227 -1.445 20 0 AAADMO CNC(=O)CC[N@H+]1C[C@H](O)[C@H](O)C1 86331275 573364746 /nfs/dbraw/zinc/36/47/46/573364746.db2.gz LNRQAGJTTYXRTQ-KNVOCYPGSA-N 1 1 188.227 -1.840 20 0 AAADMO CN(C)C(=O)C[N@@H+]1C[C@H](O)[C@H](O)C1 86331922 573365281 /nfs/dbraw/zinc/36/52/81/573365281.db2.gz RIQIWSACIWUNGL-KNVOCYPGSA-N 1 1 188.227 -1.888 20 0 AAADMO CN(C)C(=O)C[N@H+]1C[C@H](O)[C@H](O)C1 86331922 573365283 /nfs/dbraw/zinc/36/52/83/573365283.db2.gz RIQIWSACIWUNGL-KNVOCYPGSA-N 1 1 188.227 -1.888 20 0 AAADMO C[C@H](C(N)=O)[N@@H+]1C[C@H](O)[C@H](O)C1 86331134 573367325 /nfs/dbraw/zinc/36/73/25/573367325.db2.gz YJSUSVMJJRLSJF-PBXRRBTRSA-N 1 1 174.200 -2.102 20 0 AAADMO C[C@H](C(N)=O)[N@H+]1C[C@H](O)[C@H](O)C1 86331134 573367329 /nfs/dbraw/zinc/36/73/29/573367329.db2.gz YJSUSVMJJRLSJF-PBXRRBTRSA-N 1 1 174.200 -2.102 20 0 AAADMO C[C@@H](C(N)=O)[N@@H+]1C[C@H](O)[C@H](O)C1 86331130 573367974 /nfs/dbraw/zinc/36/79/74/573367974.db2.gz YJSUSVMJJRLSJF-HCWXCVPCSA-N 1 1 174.200 -2.102 20 0 AAADMO C[C@@H](C(N)=O)[N@H+]1C[C@H](O)[C@H](O)C1 86331130 573367979 /nfs/dbraw/zinc/36/79/79/573367979.db2.gz YJSUSVMJJRLSJF-HCWXCVPCSA-N 1 1 174.200 -2.102 20 0 AAADMO CC[N@H+](CCNC(C)=O)CC(N)=O 308382623 573403063 /nfs/dbraw/zinc/40/30/63/573403063.db2.gz VDVCNYQRCRZDEQ-UHFFFAOYSA-N 1 1 187.243 -1.070 20 0 AAADMO CC[N@@H+](CCNC(C)=O)CC(N)=O 308382623 573403066 /nfs/dbraw/zinc/40/30/66/573403066.db2.gz VDVCNYQRCRZDEQ-UHFFFAOYSA-N 1 1 187.243 -1.070 20 0 AAADMO OC[C@@H](O)C[N@H+]1CC[C@H](CO)C1 133726197 573432821 /nfs/dbraw/zinc/43/28/21/573432821.db2.gz XGMUUVGBDSATMN-YUMQZZPRSA-N 1 1 175.228 -1.346 20 0 AAADMO COC[C@H](N)C(=O)NC[C@H](C)C[NH3+] 308634596 573571563 /nfs/dbraw/zinc/57/15/63/573571563.db2.gz BYZMFZVNIIGZGY-RQJHMYQMSA-N 1 1 189.259 -1.329 20 0 AAADMO Nc1nc(N2C[C@H](O)[C@H](O)C2)cc[nH+]1 236385654 573601532 /nfs/dbraw/zinc/60/15/32/573601532.db2.gz NVTOQBYVYUVONO-OLQVQODUSA-N 1 1 196.210 -1.399 20 0 AAADMO CC[N@@H+](CCO)C[C@H](O)CO 96697051 573641687 /nfs/dbraw/zinc/64/16/87/573641687.db2.gz QBRYCOLNGIDGHO-ZETCQYMHSA-N 1 1 163.217 -1.346 20 0 AAADMO C[C@@H]1C[N@@H+](C[C@H](O)CO)CCN1C 122273952 573716398 /nfs/dbraw/zinc/71/63/98/573716398.db2.gz NBAFASUOQBQWMJ-BDAKNGLRSA-N 1 1 188.271 -1.025 20 0 AAADMO C[C@@H]1CN(C[C@H](O)CO)CC[N@@H+]1C 122273952 573716402 /nfs/dbraw/zinc/71/64/02/573716402.db2.gz NBAFASUOQBQWMJ-BDAKNGLRSA-N 1 1 188.271 -1.025 20 0 AAADMO C[C@@H]1CN(C[C@H](O)CO)CC[N@H+]1C 122273952 573716410 /nfs/dbraw/zinc/71/64/10/573716410.db2.gz NBAFASUOQBQWMJ-BDAKNGLRSA-N 1 1 188.271 -1.025 20 0 AAADMO O[C@H]1C[NH+](CCF)C[C@@H]1O 236574234 573718250 /nfs/dbraw/zinc/71/82/50/573718250.db2.gz VITKYXUUGKPRIQ-WDSKDSINSA-N 1 1 149.165 -1.007 20 0 AAADMO COC[C@H](N)C(=O)NCC(C)(C)[NH3+] 308682038 573723062 /nfs/dbraw/zinc/72/30/62/573723062.db2.gz XXFLBUDKCQKFAB-LURJTMIESA-N 1 1 189.259 -1.186 20 0 AAADMO CN1CC[NH2+][C@H](CCO)C1=O 108284313 573726166 /nfs/dbraw/zinc/72/61/66/573726166.db2.gz DJWRRUMPQDQNQZ-ZCFIWIBFSA-N 1 1 158.201 -1.201 20 0 AAADMO CN1CC[NH2+][C@@H](CCO)C1=O 108284317 573726477 /nfs/dbraw/zinc/72/64/77/573726477.db2.gz DJWRRUMPQDQNQZ-LURJTMIESA-N 1 1 158.201 -1.201 20 0 AAADMO OC[C@@H](O)CN1C[C@@H]2C[NH2+]C[C@@H]2C1 122361518 573729012 /nfs/dbraw/zinc/72/90/12/573729012.db2.gz SNMNZAWWQVMYPQ-YIZRAAEISA-N 1 1 186.255 -1.509 20 0 AAADMO C[C@H](O)[C@@H](C)[N@H+]1C[C@H](O)[C@H](O)C1 87141649 573796817 /nfs/dbraw/zinc/79/68/17/573796817.db2.gz YTRHAIRFVJHRGC-CWKFCGSDSA-N 1 1 175.228 -1.207 20 0 AAADMO C[C@@H]([C@@H](C)O)[N@H+]1C[C@H](O)[C@H](O)C1 87141640 573797991 /nfs/dbraw/zinc/79/79/91/573797991.db2.gz YTRHAIRFVJHRGC-FKSUSPILSA-N 1 1 175.228 -1.207 20 0 AAADMO C[C@H](O)[C@H](C)[N@H+]1C[C@H](O)[C@H](O)C1 87141646 573798207 /nfs/dbraw/zinc/79/82/07/573798207.db2.gz YTRHAIRFVJHRGC-DKXJUACHSA-N 1 1 175.228 -1.207 20 0 AAADMO C[NH2+]CCNC(=O)[C@@H]1CNCCO1 308744250 573816117 /nfs/dbraw/zinc/81/61/17/573816117.db2.gz QOSUXCASHVMSQP-ZETCQYMHSA-N 1 1 187.243 -1.690 20 0 AAADMO C[C@@H](O)CN(C)C[C@H](O)C[NH3+] 393571042 573918217 /nfs/dbraw/zinc/91/82/17/573918217.db2.gz WATIISHNHPWSSP-RNFRBKRXSA-N 1 1 162.233 -1.381 20 0 AAADMO O[C@H]1C[N@H+](CCF)C[C@H]1O 87689943 574017497 /nfs/dbraw/zinc/01/74/97/574017497.db2.gz VITKYXUUGKPRIQ-OLQVQODUSA-N 1 1 149.165 -1.007 20 0 AAADMO O[C@H]1C[N@@H+](CCF)C[C@H]1O 87689943 574017500 /nfs/dbraw/zinc/01/75/00/574017500.db2.gz VITKYXUUGKPRIQ-OLQVQODUSA-N 1 1 149.165 -1.007 20 0 AAADMO Nc1nc(N2CCNC(=O)C2)cc[nH+]1 87806258 574037258 /nfs/dbraw/zinc/03/72/58/574037258.db2.gz XZVUTZFVIZFNMC-UHFFFAOYSA-N 1 1 193.210 -1.005 20 0 AAADMO C[N@@H+](CCO)CCN1CCNC1=O 50104585 486736165 /nfs/dbraw/zinc/73/61/65/486736165.db2.gz LCEUEXVJGAGGFQ-UHFFFAOYSA-N 1 1 187.243 -1.064 20 0 AAADMO CNC(=O)C(=O)N1CCC[N@@H+](C)CC1 671148947 486742764 /nfs/dbraw/zinc/74/27/64/486742764.db2.gz MRNSDFKWKVZHSA-UHFFFAOYSA-N 1 1 199.254 -1.104 20 0 AAADMO CNC(=O)C(=O)NCC[N@@H+](C)C1CC1 671148746 486743317 /nfs/dbraw/zinc/74/33/17/486743317.db2.gz YBWGBRNFUWTCJO-UHFFFAOYSA-N 1 1 199.254 -1.057 20 0 AAADMO [NH3+]CCOCC(=O)N1CCNCC1 86434368 486880827 /nfs/dbraw/zinc/88/08/27/486880827.db2.gz LQHUVSHIQLTOGO-UHFFFAOYSA-N 1 1 187.243 -1.607 20 0 AAADMO CN(C(=O)C[NH+](C)C)[C@@H]1CCNC1=O 677700695 486894355 /nfs/dbraw/zinc/89/43/55/486894355.db2.gz YRBLOVMATZVZBG-SSDOTTSWSA-N 1 1 199.254 -1.105 20 0 AAADMO CN(C(=O)C[NH+](C)C)[C@H]1CCNC1=O 677700696 486894561 /nfs/dbraw/zinc/89/45/61/486894561.db2.gz YRBLOVMATZVZBG-ZETCQYMHSA-N 1 1 199.254 -1.105 20 0 AAADMO COC[C@H](N)C(=O)N1CC[NH2+]CC1 88002818 486906238 /nfs/dbraw/zinc/90/62/38/486906238.db2.gz IKQMPFFSONOGRK-ZETCQYMHSA-N 1 1 187.243 -1.608 20 0 AAADMO CN1C(=O)C[C@@H]([NH2+]CC(N)=O)C1=O 102664679 486916615 /nfs/dbraw/zinc/91/66/15/486916615.db2.gz QQNVJKCWQFRHFH-SCSAIBSYSA-N 1 1 185.183 -2.181 20 0 AAADMO O=C1C[C@@H]([N@@H+]2CCC[C@@H]2CO)C(=O)N1 106391301 486919825 /nfs/dbraw/zinc/91/98/25/486919825.db2.gz AIAVEIUAAOYWFZ-RNFRBKRXSA-N 1 1 198.222 -1.142 20 0 AAADMO C[C@H]1C[NH2+]CCN1S(N)(=O)=O 116321656 486926923 /nfs/dbraw/zinc/92/69/23/486926923.db2.gz LYUCNOTZBQUBOJ-YFKPBYRVSA-N 1 1 179.245 -1.516 20 0 AAADMO Cn1nccc1C[N@@H+]1C[C@H](O)[C@H](O)C1 678269912 486929130 /nfs/dbraw/zinc/92/91/30/486929130.db2.gz RXBSZWIAACPAGH-DTORHVGOSA-N 1 1 197.238 -1.043 20 0 AAADMO Cn1nccc1C[N@H+]1C[C@H](O)[C@H](O)C1 678269912 486929136 /nfs/dbraw/zinc/92/91/36/486929136.db2.gz RXBSZWIAACPAGH-DTORHVGOSA-N 1 1 197.238 -1.043 20 0 AAADMO COCC[N@H+](CCO)[C@H](C)C(N)=O 122058422 486930362 /nfs/dbraw/zinc/93/03/62/486930362.db2.gz KARTWMDQKRGEIW-SSDOTTSWSA-N 1 1 190.243 -1.199 20 0 AAADMO COCC[N@@H+](CCO)[C@H](C)C(N)=O 122058422 486930367 /nfs/dbraw/zinc/93/03/67/486930367.db2.gz KARTWMDQKRGEIW-SSDOTTSWSA-N 1 1 190.243 -1.199 20 0 AAADMO COCC[N@H+](CCO)[C@@H](C)C(N)=O 122058202 486930822 /nfs/dbraw/zinc/93/08/22/486930822.db2.gz KARTWMDQKRGEIW-ZETCQYMHSA-N 1 1 190.243 -1.199 20 0 AAADMO COCC[N@@H+](CCO)[C@@H](C)C(N)=O 122058202 486930825 /nfs/dbraw/zinc/93/08/25/486930825.db2.gz KARTWMDQKRGEIW-ZETCQYMHSA-N 1 1 190.243 -1.199 20 0 AAADMO C[N@H+]1CCC[C@@H]1CNS(N)(=O)=O 146406853 486951920 /nfs/dbraw/zinc/95/19/20/486951920.db2.gz MLIGGKGXUDFZPC-ZCFIWIBFSA-N 1 1 193.272 -1.126 20 0 AAADMO CNC(=O)C[N@H+]1CC[C@](C)(C(N)=O)C1 684628062 487128440 /nfs/dbraw/zinc/12/84/40/487128440.db2.gz GRKALJMEDGITFB-VIFPVBQESA-N 1 1 199.254 -1.070 20 0 AAADMO CNC(=O)C[N@H+]1CC[C@@](C)(C(N)=O)C1 684628043 487128545 /nfs/dbraw/zinc/12/85/45/487128545.db2.gz GRKALJMEDGITFB-SECBINFHSA-N 1 1 199.254 -1.070 20 0 AAADMO CNC(=O)N1CC[N@H+](C)C[C@@H]1CO 606258833 487303541 /nfs/dbraw/zinc/30/35/41/487303541.db2.gz XAMHOJXTBOJWNE-SSDOTTSWSA-N 1 1 187.243 -1.066 20 0 AAADMO CNC(=O)N1CC[N@@H+](C)C[C@@H]1CO 606258833 487303544 /nfs/dbraw/zinc/30/35/44/487303544.db2.gz XAMHOJXTBOJWNE-SSDOTTSWSA-N 1 1 187.243 -1.066 20 0 AAADMO CNC(=O)N1CC[N@H+](C)C[C@H]1CO 606258834 487303618 /nfs/dbraw/zinc/30/36/18/487303618.db2.gz XAMHOJXTBOJWNE-ZETCQYMHSA-N 1 1 187.243 -1.066 20 0 AAADMO CNC(=O)N1CC[N@@H+](C)C[C@H]1CO 606258834 487303622 /nfs/dbraw/zinc/30/36/22/487303622.db2.gz XAMHOJXTBOJWNE-ZETCQYMHSA-N 1 1 187.243 -1.066 20 0 AAADMO C[NH+](C)C1CN(S(N)(=O)=O)C1 306469637 582487076 /nfs/dbraw/zinc/48/70/76/582487076.db2.gz VGEGWPRMFQRZEF-UHFFFAOYSA-N 1 1 179.245 -1.564 20 0 AAADMO CC(C)[N@@H+](C)CC(=O)NCC(N)=O 393709196 582493656 /nfs/dbraw/zinc/49/36/56/582493656.db2.gz DUBPGGZITOMIEF-UHFFFAOYSA-N 1 1 187.243 -1.072 20 0 AAADMO CNC(=O)CC[N@H+]1CCCNC(=O)C1 726790165 582511771 /nfs/dbraw/zinc/51/17/71/582511771.db2.gz AOGHUCPWSPEGFR-UHFFFAOYSA-N 1 1 199.254 -1.056 20 0 AAADMO COCC(=O)NCC[N@@H+](C)CCO 899727874 582563647 /nfs/dbraw/zinc/56/36/47/582563647.db2.gz IPSAKDNCDIMGSO-UHFFFAOYSA-N 1 1 190.243 -1.327 20 0 AAADMO NOCCCN[C@H]1C[NH2+]CCOC1 902415411 582603791 /nfs/dbraw/zinc/60/37/91/582603791.db2.gz NMCJYSOSVKLLEL-QMMMGPOBSA-N 1 1 189.259 -1.155 20 0 AAADMO NOCCCN[C@@H]1C[NH2+]CCOC1 902415410 582603840 /nfs/dbraw/zinc/60/38/40/582603840.db2.gz NMCJYSOSVKLLEL-MRVPVSSYSA-N 1 1 189.259 -1.155 20 0 AAADMO C[NH+](C)CC(N)=NOCC(N)=O 902613728 582610747 /nfs/dbraw/zinc/61/07/47/582610747.db2.gz SIFUZIPILPMQPW-UHFFFAOYSA-N 1 1 174.204 -1.468 20 0 AAADMO CNC(=O)CON=C(N)C[NH+](C)C 902611587 582610827 /nfs/dbraw/zinc/61/08/27/582610827.db2.gz FJPSDKSUNZABPJ-UHFFFAOYSA-N 1 1 188.231 -1.208 20 0 AAADMO C[C@@H](C(=O)NC1=NCC(=O)N1)[NH+](C)C 750614932 582758395 /nfs/dbraw/zinc/75/83/95/582758395.db2.gz MGFYHCYBQGXENN-YFKPBYRVSA-N 1 1 198.226 -1.462 20 0 AAADMO COC(=O)[C@@H]1[C@H]2C[N@H+](CC(N)=O)C[C@H]21 794984718 582922810 /nfs/dbraw/zinc/92/28/10/582922810.db2.gz QTFNLIQGZIWHRR-BDINMYNLSA-N 1 1 198.222 -1.178 20 0 AAADMO COC(=O)[C@@H]1[C@H]2C[N@@H+](CC(N)=O)C[C@H]21 794984718 582922813 /nfs/dbraw/zinc/92/28/13/582922813.db2.gz QTFNLIQGZIWHRR-BDINMYNLSA-N 1 1 198.222 -1.178 20 0 AAADMO [NH3+][C@@H]1C[C@@H]1C(=O)NCc1c[nH]nn1 818101860 583004396 /nfs/dbraw/zinc/00/43/96/583004396.db2.gz NRKJKZGQCPPVCS-NTSWFWBYSA-N 1 1 181.199 -1.232 20 0 AAADMO C[NH+](C)CC(=O)N1CC=C(N)N1 829830614 583064638 /nfs/dbraw/zinc/06/46/38/583064638.db2.gz AIWMMGLGUYXWDI-UHFFFAOYSA-N 1 1 170.216 -1.305 20 0 AAADMO C[NH2+]CCN(C)C(=O)C1(O)CNC1 852873721 583213719 /nfs/dbraw/zinc/21/37/19/583213719.db2.gz BEJNMPWPVOPKSX-UHFFFAOYSA-N 1 1 187.243 -2.002 20 0 AAADMO C[C@@H](C[NH3+])NC(=O)C1(O)CNC1 852877762 583214072 /nfs/dbraw/zinc/21/40/72/583214072.db2.gz CRDWOKBNBOFFDB-YFKPBYRVSA-N 1 1 173.216 -2.216 20 0 AAADMO COC1CN(c2nc(N)nc(N)[nH+]2)C1 858408854 583270152 /nfs/dbraw/zinc/27/01/52/583270152.db2.gz XSXJVWMIUOGYJN-UHFFFAOYSA-N 1 1 196.214 -1.129 20 0 AAADMO Nc1nc(N)[nH+]c(N[C@@H]2CC[C@H]2O)n1 858583905 583272130 /nfs/dbraw/zinc/27/21/30/583272130.db2.gz NKLRXZALLZKMLT-QWWZWVQMSA-N 1 1 196.214 -1.029 20 0 AAADMO C[C@H](C(=O)NC1=NCC(=O)N1)[NH+](C)C 874463752 583381590 /nfs/dbraw/zinc/38/15/90/583381590.db2.gz MGFYHCYBQGXENN-RXMQYKEDSA-N 1 1 198.226 -1.462 20 0 AAADMO COC[C@H](N)C(=O)N(C)C[C@@H](C)[NH3+] 877102386 583391708 /nfs/dbraw/zinc/39/17/08/583391708.db2.gz GYNORRGYZJDBJC-RQJHMYQMSA-N 1 1 189.259 -1.234 20 0 AAADMO COC[C@H](N)C(=O)N(C)C[C@H](C)[NH3+] 877102383 583391735 /nfs/dbraw/zinc/39/17/35/583391735.db2.gz GYNORRGYZJDBJC-BQBZGAKWSA-N 1 1 189.259 -1.234 20 0 AAADMO COC(=O)CC1([NH3+])CS(=O)(=O)C1 213689762 583457910 /nfs/dbraw/zinc/45/79/10/583457910.db2.gz YLJOPZPSLKUNMW-UHFFFAOYSA-N 1 1 193.224 -1.325 20 0 AAADMO C[NH2+]CCNC(=O)CN(C)C 167913730 490059850 /nfs/dbraw/zinc/05/98/50/490059850.db2.gz KLSWGJMJHBYEKE-UHFFFAOYSA-N 1 1 159.233 -1.116 20 0 AAADMO CC[N@@H+](CCO)CCNC(N)=O 219886256 490073205 /nfs/dbraw/zinc/07/32/05/490073205.db2.gz POCDEOCBAQGTJU-UHFFFAOYSA-N 1 1 175.232 -1.031 20 0 AAADMO C[C@@H](C(N)=O)[N@@H+](C)CCOCCO 300761365 490099342 /nfs/dbraw/zinc/09/93/42/490099342.db2.gz KCUBMJNJIKZDMP-ZETCQYMHSA-N 1 1 190.243 -1.199 20 0 AAADMO C[C@H](C(N)=O)[N@@H+](C)CCOCCO 300761362 490099627 /nfs/dbraw/zinc/09/96/27/490099627.db2.gz KCUBMJNJIKZDMP-SSDOTTSWSA-N 1 1 190.243 -1.199 20 0 AAADMO C[C@H](O)C[N@H+]1C[C@H](O)[C@H](O)C1 86331377 491028832 /nfs/dbraw/zinc/02/88/32/491028832.db2.gz XBCIDYDAIVDMJF-LYFYHCNISA-N 1 1 161.201 -1.595 20 0 AAADMO CCNC(=O)C[N@@H+]1C[C@H](O)[C@H](O)C1 86331853 491028843 /nfs/dbraw/zinc/02/88/43/491028843.db2.gz ZJCMZQOWJCXUKN-KNVOCYPGSA-N 1 1 188.227 -1.840 20 0 AAADMO CCNC(=O)C[N@H+]1C[C@H](O)[C@H](O)C1 86331853 491028844 /nfs/dbraw/zinc/02/88/44/491028844.db2.gz ZJCMZQOWJCXUKN-KNVOCYPGSA-N 1 1 188.227 -1.840 20 0 AAADMO CC[C@@H](C(N)=O)[N@H+]1C[C@H](O)[C@H](O)C1 86331297 491028875 /nfs/dbraw/zinc/02/88/75/491028875.db2.gz NPYVDZIKBPUNEE-LYFYHCNISA-N 1 1 188.227 -1.712 20 0 AAADMO Cn1cc(C[N@@H+]2C[C@H](O)[C@H](O)C2)cn1 86331516 491028878 /nfs/dbraw/zinc/02/88/78/491028878.db2.gz XIJZMMSVHHHHME-DTORHVGOSA-N 1 1 197.238 -1.043 20 0 AAADMO Cn1cc(C[N@H+]2C[C@H](O)[C@H](O)C2)cn1 86331516 491028879 /nfs/dbraw/zinc/02/88/79/491028879.db2.gz XIJZMMSVHHHHME-DTORHVGOSA-N 1 1 197.238 -1.043 20 0 AAADMO CC[C@@H](O)C[N@H+]1C[C@H](O)[C@H](O)C1 86331174 491028888 /nfs/dbraw/zinc/02/88/88/491028888.db2.gz SBWUPYULVISRFC-PRJMDXOYSA-N 1 1 175.228 -1.205 20 0 AAADMO COCC[N@H+]1C[C@H](O)[C@H](O)C1 86331561 491028909 /nfs/dbraw/zinc/02/89/09/491028909.db2.gz OVAWLCNENYVNLI-KNVOCYPGSA-N 1 1 161.201 -1.330 20 0 AAADMO CC[C@H](C(N)=O)[N@H+]1C[C@H](O)[C@H](O)C1 86331298 491028928 /nfs/dbraw/zinc/02/89/28/491028928.db2.gz NPYVDZIKBPUNEE-QYNIQEEDSA-N 1 1 188.227 -1.712 20 0 AAADMO O[C@H]1C[N@@H+](CCn2cccn2)C[C@H]1O 86331680 491028941 /nfs/dbraw/zinc/02/89/41/491028941.db2.gz UYWBZMHIZBNRTM-DTORHVGOSA-N 1 1 197.238 -1.080 20 0 AAADMO CC[C@H](O)C[N@H+]1C[C@H](O)[C@H](O)C1 86331171 491029017 /nfs/dbraw/zinc/02/90/17/491029017.db2.gz SBWUPYULVISRFC-BIIVOSGPSA-N 1 1 175.228 -1.205 20 0 AAADMO C[C@@H](O)C[N@H+]1C[C@H](O)[C@H](O)C1 86331379 491029023 /nfs/dbraw/zinc/02/90/23/491029023.db2.gz XBCIDYDAIVDMJF-QYNIQEEDSA-N 1 1 161.201 -1.595 20 0 AAADMO O=C(N[C@H]1[C@@H]2C[NH2+]C[C@@H]21)c1ncn[nH]1 250751100 491045803 /nfs/dbraw/zinc/04/58/03/491045803.db2.gz OPGMRATYUKXFCW-FMCRUOTFSA-N 1 1 193.210 -1.248 20 0 AAADMO O=C(N[C@H]1[C@@H]2C[NH2+]C[C@@H]21)c1nc[nH]n1 250751100 491045804 /nfs/dbraw/zinc/04/58/04/491045804.db2.gz OPGMRATYUKXFCW-FMCRUOTFSA-N 1 1 193.210 -1.248 20 0 AAADMO C[N@@H+]1CCO[C@H](C(=O)NCCO)C1 307073330 491058307 /nfs/dbraw/zinc/05/83/07/491058307.db2.gz ZYZOJUFPXLMOBG-ZETCQYMHSA-N 1 1 188.227 -1.575 20 0 AAADMO C[N@H+]1CCO[C@H](C(=O)NCCO)C1 307073330 491058308 /nfs/dbraw/zinc/05/83/08/491058308.db2.gz ZYZOJUFPXLMOBG-ZETCQYMHSA-N 1 1 188.227 -1.575 20 0 AAADMO C[N@@H+]1CCO[C@@H](C(=O)NCCO)C1 307073329 491058374 /nfs/dbraw/zinc/05/83/74/491058374.db2.gz ZYZOJUFPXLMOBG-SSDOTTSWSA-N 1 1 188.227 -1.575 20 0 AAADMO C[N@H+]1CCO[C@@H](C(=O)NCCO)C1 307073329 491058375 /nfs/dbraw/zinc/05/83/75/491058375.db2.gz ZYZOJUFPXLMOBG-SSDOTTSWSA-N 1 1 188.227 -1.575 20 0 AAADMO CNS(=O)(=O)N1CC([NH+](C)C)C1 307678601 491067266 /nfs/dbraw/zinc/06/72/66/491067266.db2.gz KZWCFAFPFWWFFS-UHFFFAOYSA-N 1 1 193.272 -1.304 20 0 AAADMO NS(=O)(=O)NCC[NH+]1CCC1 307700279 491068398 /nfs/dbraw/zinc/06/83/98/491068398.db2.gz LPRLHCIXCFQFET-UHFFFAOYSA-N 1 1 179.245 -1.515 20 0 AAADMO C[N@H+](CC(N)=O)C1(CO)CC1 307728925 491069402 /nfs/dbraw/zinc/06/94/02/491069402.db2.gz IHODWRKHFLXRRD-UHFFFAOYSA-N 1 1 158.201 -1.072 20 0 AAADMO C[N@@H+](CC(N)=O)C1(CO)CC1 307728925 491069403 /nfs/dbraw/zinc/06/94/03/491069403.db2.gz IHODWRKHFLXRRD-UHFFFAOYSA-N 1 1 158.201 -1.072 20 0 AAADMO CC[N@@H+](CCO)CCNC(=O)CO 308248520 491088038 /nfs/dbraw/zinc/08/80/38/491088038.db2.gz ZNJKHYJYRGVSSB-UHFFFAOYSA-N 1 1 190.243 -1.591 20 0 AAADMO C[N@H+](CC(N)=O)CC(C)(CO)CO 308366681 491099190 /nfs/dbraw/zinc/09/91/90/491099190.db2.gz OINXJKYAYLZBPE-UHFFFAOYSA-N 1 1 190.243 -1.606 20 0 AAADMO C[N@@H+](CC(N)=O)CC(C)(CO)CO 308366681 491099191 /nfs/dbraw/zinc/09/91/91/491099191.db2.gz OINXJKYAYLZBPE-UHFFFAOYSA-N 1 1 190.243 -1.606 20 0 AAADMO CNC(=O)C(=O)NCC[NH+]1CCC1 308378991 491099965 /nfs/dbraw/zinc/09/99/65/491099965.db2.gz UBOCHMBSQVWUHH-UHFFFAOYSA-N 1 1 185.227 -1.446 20 0 AAADMO C[C@H](O)C[N@H+](C)Cc1nc(=O)[nH][nH]1 308385910 491100181 /nfs/dbraw/zinc/10/01/81/491100181.db2.gz UJFDXHLSTODQRD-YFKPBYRVSA-N 1 1 186.215 -1.089 20 0 AAADMO C[C@H](O)C[N@@H+](C)Cc1nc(=O)[nH][nH]1 308385910 491100183 /nfs/dbraw/zinc/10/01/83/491100183.db2.gz UJFDXHLSTODQRD-YFKPBYRVSA-N 1 1 186.215 -1.089 20 0 AAADMO COCCC[N@@H+](CCO)CC(N)=O 308485270 491106752 /nfs/dbraw/zinc/10/67/52/491106752.db2.gz OUPVHLNROUCQHI-UHFFFAOYSA-N 1 1 190.243 -1.198 20 0 AAADMO CCNC(=O)CNC(=O)C[NH+](C)C 308504448 491108832 /nfs/dbraw/zinc/10/88/32/491108832.db2.gz YMFDIQWVCMMHEB-UHFFFAOYSA-N 1 1 187.243 -1.200 20 0 AAADMO Cc1[nH+]ccn1CCNC(=O)C(N)=O 49524429 1188768580 /nfs/dbraw/zinc/76/85/80/1188768580.db2.gz RIWSKTCOPOEPGD-UHFFFAOYSA-N 1 1 196.210 -1.207 20 0 AAADMO C[C@@H]([NH3+])CN1CCN(CCO)CC1 58267532 1188769447 /nfs/dbraw/zinc/76/94/47/1188769447.db2.gz QMKKRQSDPNBOSW-SECBINFHSA-N 1 1 187.287 -1.057 20 0 AAADMO C[C@H]([NH3+])CN1CCN(CCO)CC1 58267529 1188770193 /nfs/dbraw/zinc/77/01/93/1188770193.db2.gz QMKKRQSDPNBOSW-VIFPVBQESA-N 1 1 187.287 -1.057 20 0 AAADMO C[C@H]1C[C@H]1CNC(=O)[C@@H]([NH3+])CC(N)=O 227797169 1188788598 /nfs/dbraw/zinc/78/85/98/1188788598.db2.gz WWEFLYJVJRNCKH-ACZMJKKPSA-N 1 1 199.254 -1.039 20 0 AAADMO C[C@H]1C[C@@H]1CNC(=O)[C@@H]([NH3+])CC(N)=O 227797159 1188789100 /nfs/dbraw/zinc/78/91/00/1188789100.db2.gz WWEFLYJVJRNCKH-XVMARJQXSA-N 1 1 199.254 -1.039 20 0 AAADMO C[C@@H]1C[C@@H]1CNC(=O)[C@@H]([NH3+])CC(N)=O 227797155 1188789169 /nfs/dbraw/zinc/78/91/69/1188789169.db2.gz WWEFLYJVJRNCKH-QYNIQEEDSA-N 1 1 199.254 -1.039 20 0 AAADMO C[C@@H]1C[C@H]1CNC(=O)[C@@H]([NH3+])CC(N)=O 227797164 1188789553 /nfs/dbraw/zinc/78/95/53/1188789553.db2.gz WWEFLYJVJRNCKH-VQVTYTSYSA-N 1 1 199.254 -1.039 20 0 AAADMO CNC(=O)C[N@@H+]1C[C@@H]2[C@@H](CO)[C@@H]2C1 306503146 1188798891 /nfs/dbraw/zinc/79/88/91/1188798891.db2.gz HRHILSARVXIEBC-JIGDXULJSA-N 1 1 184.239 -1.098 20 0 AAADMO CC(=O)C[N@@H+]1C[C@H]2C(=O)NC(=O)[C@H]2C1 307036023 1188805024 /nfs/dbraw/zinc/80/50/24/1188805024.db2.gz NZTAUQVYNPKRFL-KNVOCYPGSA-N 1 1 196.206 -1.220 20 0 AAADMO C[N@@H+](CC(N)=O)C[C@H](O)CO 307917438 1188809814 /nfs/dbraw/zinc/80/98/14/1188809814.db2.gz BXUVLWWDNIUXKQ-YFKPBYRVSA-N 1 1 162.189 -2.243 20 0 AAADMO C[N@H+](CC(N)=O)C[C@H](O)CO 307917438 1188809817 /nfs/dbraw/zinc/80/98/17/1188809817.db2.gz BXUVLWWDNIUXKQ-YFKPBYRVSA-N 1 1 162.189 -2.243 20 0 AAADMO CCOC[C@H](O)C[N@H+](C)CC(N)=O 308313565 1188811313 /nfs/dbraw/zinc/81/13/13/1188811313.db2.gz UNFXNQNTVZVCDB-SSDOTTSWSA-N 1 1 190.243 -1.199 20 0 AAADMO CCOC[C@H](O)C[N@@H+](C)CC(N)=O 308313565 1188811318 /nfs/dbraw/zinc/81/13/18/1188811318.db2.gz UNFXNQNTVZVCDB-SSDOTTSWSA-N 1 1 190.243 -1.199 20 0 AAADMO CCOC[C@@H](O)C[N@H+](C)CC(N)=O 308313566 1188811408 /nfs/dbraw/zinc/81/14/08/1188811408.db2.gz UNFXNQNTVZVCDB-ZETCQYMHSA-N 1 1 190.243 -1.199 20 0 AAADMO CCOC[C@@H](O)C[N@@H+](C)CC(N)=O 308313566 1188811412 /nfs/dbraw/zinc/81/14/12/1188811412.db2.gz UNFXNQNTVZVCDB-ZETCQYMHSA-N 1 1 190.243 -1.199 20 0 AAADMO COC[C@H](N)C(=O)NC[C@@H](C)C[NH3+] 308634582 1188812425 /nfs/dbraw/zinc/81/24/25/1188812425.db2.gz BYZMFZVNIIGZGY-BQBZGAKWSA-N 1 1 189.259 -1.329 20 0 AAADMO OCCC[N@H+]1C[C@H](O)[C@@H](CO)C1 317747498 1188813785 /nfs/dbraw/zinc/81/37/85/1188813785.db2.gz YEMPHUKSWDAKJS-SFYZADRCSA-N 1 1 175.228 -1.346 20 0 AAADMO OCCC[N@H+]1C[C@@H](O)[C@@H](CO)C1 317747495 1188813825 /nfs/dbraw/zinc/81/38/25/1188813825.db2.gz YEMPHUKSWDAKJS-HTQZYQBOSA-N 1 1 175.228 -1.346 20 0 AAADMO OCCC[N@@H+]1C[C@@H](CO)[C@@H](O)C1 317747500 1188813850 /nfs/dbraw/zinc/81/38/50/1188813850.db2.gz YEMPHUKSWDAKJS-YUMQZZPRSA-N 1 1 175.228 -1.346 20 0 AAADMO OCCC[N@H+]1C[C@@H](O)[C@H](CO)C1 317747497 1188814152 /nfs/dbraw/zinc/81/41/52/1188814152.db2.gz YEMPHUKSWDAKJS-JGVFFNPUSA-N 1 1 175.228 -1.346 20 0 AAADMO COC[C@H](N)C(=O)N[C@H](C)C[NH3+] 379377843 1188817613 /nfs/dbraw/zinc/81/76/13/1188817613.db2.gz ZDWULLAAUYDKQW-RITPCOANSA-N 1 1 175.232 -1.577 20 0 AAADMO C[C@H](O)C[N@@H+](CC(N)=O)[C@H](C)CO 393721983 1188822472 /nfs/dbraw/zinc/82/24/72/1188822472.db2.gz FSCCLJGACBZTMA-RQJHMYQMSA-N 1 1 190.243 -1.465 20 0 AAADMO C[C@H](O)C[N@@H+](CC(N)=O)[C@@H](C)CO 393721973 1188822486 /nfs/dbraw/zinc/82/24/86/1188822486.db2.gz FSCCLJGACBZTMA-BQBZGAKWSA-N 1 1 190.243 -1.465 20 0 AAADMO C[C@@H](O)C[N@@H+](CC(N)=O)[C@H](C)CO 393721980 1188822590 /nfs/dbraw/zinc/82/25/90/1188822590.db2.gz FSCCLJGACBZTMA-RNFRBKRXSA-N 1 1 190.243 -1.465 20 0 AAADMO C[C@@H](CO)[N@H+](CC(N)=O)C[C@@H](C)O 393721976 1188822657 /nfs/dbraw/zinc/82/26/57/1188822657.db2.gz FSCCLJGACBZTMA-NKWVEPMBSA-N 1 1 190.243 -1.465 20 0 AAADMO C[C@@H](ON=C(N)C[NH+](C)C)C(N)=O 1350623813 1188841084 /nfs/dbraw/zinc/84/10/84/1188841084.db2.gz RWWFXZWHRDMTSV-RXMQYKEDSA-N 1 1 188.231 -1.080 20 0 AAADMO C[C@H](ON=C(N)C[NH+](C)C)C(N)=O 1350623816 1188841145 /nfs/dbraw/zinc/84/11/45/1188841145.db2.gz RWWFXZWHRDMTSV-YFKPBYRVSA-N 1 1 188.231 -1.080 20 0 AAADMO C[C@@H](O)[C@H]([NH3+])C(=O)O[C@H]1CNOC1 1579420622 1188846094 /nfs/dbraw/zinc/84/60/94/1188846094.db2.gz RNHCMPJESMQRND-SRQIZXRXSA-N 1 1 190.199 -1.859 20 0 AAADMO C[C@@H](O)[C@H]([NH3+])C(=O)NCc1cnc[nH]1 1579420079 1188846381 /nfs/dbraw/zinc/84/63/81/1188846381.db2.gz NNYJXGUUSOXAHM-VDTYLAMSSA-N 1 1 198.226 -1.266 20 0 AAADMO C[C@@H]1C[NH2+]C[C@H]1CNC(CO)CO 1579459776 1188846451 /nfs/dbraw/zinc/84/64/51/1188846451.db2.gz WYTYNXPISQTWAO-SFYZADRCSA-N 1 1 188.271 -1.215 20 0 AAADMO C[C@H](O)C[N@@H+](C)C[C@H](O)CO 122287512 697638151 /nfs/dbraw/zinc/63/81/51/697638151.db2.gz FSNIBSYMYUPXPZ-BQBZGAKWSA-N 1 1 163.217 -1.348 20 0 AAADMO C[C@@H](O)C[N@@H+](C)C[C@H](O)CO 122287711 697638199 /nfs/dbraw/zinc/63/81/99/697638199.db2.gz FSNIBSYMYUPXPZ-RQJHMYQMSA-N 1 1 163.217 -1.348 20 0 AAADMO OCC[NH+](CCO)CC1OCCO1 165967818 697671643 /nfs/dbraw/zinc/67/16/43/697671643.db2.gz QKBMELXEGBAGOO-UHFFFAOYSA-N 1 1 191.227 -1.354 20 0 AAADMO CC[N@H+](CCO)CCS(N)(=O)=O 307953568 697753524 /nfs/dbraw/zinc/75/35/24/697753524.db2.gz PTOLVOOXRDXOBC-UHFFFAOYSA-N 1 1 196.272 -1.411 20 0 AAADMO CC[N@@H+](CCO)CCS(N)(=O)=O 307953568 697753528 /nfs/dbraw/zinc/75/35/28/697753528.db2.gz PTOLVOOXRDXOBC-UHFFFAOYSA-N 1 1 196.272 -1.411 20 0 AAADMO C[N@H+]1CC[C@H](C(=O)NOCCO)C1 308272060 697763918 /nfs/dbraw/zinc/76/39/18/697763918.db2.gz SQGCZPILRQMQFT-ZETCQYMHSA-N 1 1 188.227 -1.022 20 0 AAADMO CC[N@@H+](CC(=O)NC)C[C@H](O)CO 379363193 697843950 /nfs/dbraw/zinc/84/39/50/697843950.db2.gz JITNUNWSESFICW-ZETCQYMHSA-N 1 1 190.243 -1.593 20 0 AAADMO CC[N@H+](CC(=O)NC)C[C@H](O)CO 379363193 697843955 /nfs/dbraw/zinc/84/39/55/697843955.db2.gz JITNUNWSESFICW-ZETCQYMHSA-N 1 1 190.243 -1.593 20 0 AAADMO C[C@H](O)C[N@@H+](CCO)C[C@H](O)CO 379373970 697850324 /nfs/dbraw/zinc/85/03/24/697850324.db2.gz XZPQJUGOTGCVEF-YUMQZZPRSA-N 1 1 193.243 -1.985 20 0 AAADMO C[C@@H](O)C[N@@H+](CCO)C[C@H](O)CO 379373969 697850429 /nfs/dbraw/zinc/85/04/29/697850429.db2.gz XZPQJUGOTGCVEF-SFYZADRCSA-N 1 1 193.243 -1.985 20 0 AAADMO OCCC[N@@H+](CCO)C[C@H](O)CO 388268114 697948901 /nfs/dbraw/zinc/94/89/01/697948901.db2.gz GCVLXWUQHZIJEI-QMMMGPOBSA-N 1 1 193.243 -1.984 20 0 AAADMO COCC[N@H+](C)CCS(N)(=O)=O 388436506 697965484 /nfs/dbraw/zinc/96/54/84/697965484.db2.gz QFMKYYZEYGINKG-UHFFFAOYSA-N 1 1 196.272 -1.147 20 0 AAADMO COCC[N@@H+](C)CCS(N)(=O)=O 388436506 697965487 /nfs/dbraw/zinc/96/54/87/697965487.db2.gz QFMKYYZEYGINKG-UHFFFAOYSA-N 1 1 196.272 -1.147 20 0 AAADMO CNC(=O)CC[N@@H+](C)C[C@H](O)CO 388623987 697981357 /nfs/dbraw/zinc/98/13/57/697981357.db2.gz IETDKOFSHBACQF-ZETCQYMHSA-N 1 1 190.243 -1.593 20 0 AAADMO CO[C@@H]1C[N@@H+](C[C@H](O)CO)C[C@H]1O 395324087 698034296 /nfs/dbraw/zinc/03/42/96/698034296.db2.gz NPSRWWLLBCYXOM-XLPZGREQSA-N 1 1 191.227 -1.969 20 0 AAADMO CNC(=O)CNC(=O)C[NH+]1CCCC1 727057343 698080598 /nfs/dbraw/zinc/08/05/98/698080598.db2.gz VNQOEZXFWDZLMS-UHFFFAOYSA-N 1 1 199.254 -1.056 20 0 AAADMO C[C@@H]([NH3+])CN(C)C(=O)C1(O)CNC1 877104228 698143342 /nfs/dbraw/zinc/14/33/42/698143342.db2.gz FVEBYHJLGHWSAO-ZCFIWIBFSA-N 1 1 187.243 -1.874 20 0 AAADMO C[C@H]([NH3+])CN(C)C(=O)C1(O)CNC1 877104227 698143369 /nfs/dbraw/zinc/14/33/69/698143369.db2.gz FVEBYHJLGHWSAO-LURJTMIESA-N 1 1 187.243 -1.874 20 0 AAADMO Cn1[nH]cnc1=NCC[N@@H+](C)CCO 884825298 698147751 /nfs/dbraw/zinc/14/77/51/698147751.db2.gz OYFLKXRLKBFLMN-UHFFFAOYSA-N 1 1 199.258 -1.427 20 0 AAADMO C[N@H+]1CC[C@@H]1CNC(=O)CO 928554317 698177467 /nfs/dbraw/zinc/17/74/67/698177467.db2.gz IJTAEFKSBMPYSJ-ZCFIWIBFSA-N 1 1 158.201 -1.201 20 0 AAADMO C[N@H+]1CC[C@H]1CNC(=O)CO 928554309 698177719 /nfs/dbraw/zinc/17/77/19/698177719.db2.gz IJTAEFKSBMPYSJ-LURJTMIESA-N 1 1 158.201 -1.201 20 0 AAADMO CC[N@H+]1CC[C@H](NC(=O)C(N)=O)C1 1015641850 698191820 /nfs/dbraw/zinc/19/18/20/698191820.db2.gz OINWOCWYXUAPKE-LURJTMIESA-N 1 1 185.227 -1.318 20 0 AAADMO CC[N@H+]1CC[C@@H](NC(=O)C(N)=O)C1 1015641851 698192123 /nfs/dbraw/zinc/19/21/23/698192123.db2.gz OINWOCWYXUAPKE-ZCFIWIBFSA-N 1 1 185.227 -1.318 20 0 AAADMO CC(=O)NC[C@@H]1CC[N@@H+](CC(N)=O)C1 1028361044 698192623 /nfs/dbraw/zinc/19/26/23/698192623.db2.gz PXVNLUQPNZUZHR-QMMMGPOBSA-N 1 1 199.254 -1.070 20 0 AAADMO CC(=O)NC[C@H]1CC[N@@H+](CC(N)=O)C1 1028361043 698192726 /nfs/dbraw/zinc/19/27/26/698192726.db2.gz PXVNLUQPNZUZHR-MRVPVSSYSA-N 1 1 199.254 -1.070 20 0 AAADMO CC(=O)N[C@@H]1C[N@@H+](CCO)C[C@H]1O 1076657928 698193728 /nfs/dbraw/zinc/19/37/28/698193728.db2.gz XTBQXRNWEKNPTP-HTQZYQBOSA-N 1 1 188.227 -1.840 20 0 AAADMO CC(=O)N[C@@H]1C[N@@H+](CC(N)=O)C[C@H]1C 1079322965 698194055 /nfs/dbraw/zinc/19/40/55/698194055.db2.gz GRKKTGOEORSAFB-HTRCEHHLSA-N 1 1 199.254 -1.072 20 0 AAADMO CC(=O)N[C@@H]1C[N@H+](CC(N)=O)C[C@H]1C 1079322965 698194059 /nfs/dbraw/zinc/19/40/59/698194059.db2.gz GRKKTGOEORSAFB-HTRCEHHLSA-N 1 1 199.254 -1.072 20 0 AAADMO CC(=O)N[C@@H]1C[N@@H+](CCO)C[C@@H]1O 1083297184 698194740 /nfs/dbraw/zinc/19/47/40/698194740.db2.gz XTBQXRNWEKNPTP-SFYZADRCSA-N 1 1 188.227 -1.840 20 0 AAADMO C1COC[C@@H](CN[C@@H]2CC[NH2+]C2)N1 527532148 325646635 /nfs/dbraw/zinc/64/66/35/325646635.db2.gz JKIAGGVLMRFVRO-RKDXNWHRSA-N 1 1 185.271 -1.074 20 0 AAADMO C1COC[C@@H](CN[C@H]2CC[NH2+]C2)N1 527532145 325646638 /nfs/dbraw/zinc/64/66/38/325646638.db2.gz JKIAGGVLMRFVRO-DTWKUNHWSA-N 1 1 185.271 -1.074 20 0 AAADMO C1COC[C@H](CN[C@H]2CC[NH2+]C2)N1 527532146 325646642 /nfs/dbraw/zinc/64/66/42/325646642.db2.gz JKIAGGVLMRFVRO-IUCAKERBSA-N 1 1 185.271 -1.074 20 0 AAADMO C1COC[C@H](CN[C@@H]2CC[NH2+]C2)N1 527532140 325646649 /nfs/dbraw/zinc/64/66/49/325646649.db2.gz JKIAGGVLMRFVRO-BDAKNGLRSA-N 1 1 185.271 -1.074 20 0 AAADMO C[N@H+](CCO)CC(N)=O 32016228 343097146 /nfs/dbraw/zinc/09/71/46/343097146.db2.gz XRAFGYRWNDHQFT-UHFFFAOYSA-N 1 1 132.163 -1.604 20 0 AAADMO C[N@@H+](CCO)CC(N)=O 32016228 343097147 /nfs/dbraw/zinc/09/71/47/343097147.db2.gz XRAFGYRWNDHQFT-UHFFFAOYSA-N 1 1 132.163 -1.604 20 0 AAADMO NC(=O)C[N@H+]1CC[C@H](CO)C1 51887037 343294949 /nfs/dbraw/zinc/29/49/49/343294949.db2.gz ROLASBHTNQVADT-LURJTMIESA-N 1 1 158.201 -1.214 20 0 AAADMO [NH3+]CCNC(=O)c1cnn[nH]1 70125679 343474536 /nfs/dbraw/zinc/47/45/36/343474536.db2.gz BECLOZMQRVLPFT-UHFFFAOYSA-N 1 1 155.161 -1.507 20 0 AAADMO CC1=NNC(=O)[C@@H]1[NH3+] 104649427 343734744 /nfs/dbraw/zinc/73/47/44/343734744.db2.gz APWDBNIMYULDRV-GSVOUGTGSA-N 1 1 113.120 -1.181 20 0 AAADMO CC(=O)C[NH+](CCO)CCO 50141698 166243683 /nfs/dbraw/zinc/24/36/83/166243683.db2.gz ZZABWAAXYIGWSI-UHFFFAOYSA-N 1 1 161.201 -1.138 20 0 AAADMO OC[C@@H](O)C[N@H+]1CC[C@H](O)C1 133719384 343925638 /nfs/dbraw/zinc/92/56/38/343925638.db2.gz LVNHFJFINQPLPD-BQBZGAKWSA-N 1 1 161.201 -1.594 20 0 AAADMO CCN(C)C(=O)[C@@H]([NH3+])CC(N)=O 37481935 167138009 /nfs/dbraw/zinc/13/80/09/167138009.db2.gz SFLMLGGUZXAVIF-YFKPBYRVSA-N 1 1 173.216 -1.333 20 0 AAADMO CC[N@@H+](CCO)CC(N)=O 32016237 167186393 /nfs/dbraw/zinc/18/63/93/167186393.db2.gz VYAGSDQQAVXHGB-UHFFFAOYSA-N 1 1 146.190 -1.214 20 0 AAADMO CC[N@@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1 336553784 167213132 /nfs/dbraw/zinc/21/31/32/167213132.db2.gz WVRIWSPWLXNVER-SSDOTTSWSA-N 1 1 197.238 -1.351 20 0 AAADMO CC[N@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1 336553784 167213135 /nfs/dbraw/zinc/21/31/35/167213135.db2.gz WVRIWSPWLXNVER-SSDOTTSWSA-N 1 1 197.238 -1.351 20 0 AAADMO CC[N@@H+]1CCN2C(=O)C(=O)NC[C@H]2C1 336553785 167213568 /nfs/dbraw/zinc/21/35/68/167213568.db2.gz WVRIWSPWLXNVER-ZETCQYMHSA-N 1 1 197.238 -1.351 20 0 AAADMO CC[N@H+]1CCN2C(=O)C(=O)NC[C@H]2C1 336553785 167213570 /nfs/dbraw/zinc/21/35/70/167213570.db2.gz WVRIWSPWLXNVER-ZETCQYMHSA-N 1 1 197.238 -1.351 20 0 AAADMO CCN1CC[NH+](C[C@H](O)CO)CC1 49806290 167213627 /nfs/dbraw/zinc/21/36/27/167213627.db2.gz FXUDCXLESGSEKO-VIFPVBQESA-N 1 1 188.271 -1.023 20 0 AAADMO CCNC(=O)C[NH+](CCO)CCO 49753374 167233815 /nfs/dbraw/zinc/23/38/15/167233815.db2.gz KWVHCRKZZCSLSF-UHFFFAOYSA-N 1 1 190.243 -1.591 20 0 AAADMO COC(=O)[C@@H]([NH3+])Cn1ccnn1 108288676 168107003 /nfs/dbraw/zinc/10/70/03/168107003.db2.gz RDXCJTJRUPYHGG-YFKPBYRVSA-N 1 1 170.172 -1.222 20 0 AAADMO COC(=O)[C@@H]([NH3+])Cn1nccn1 108288682 168108695 /nfs/dbraw/zinc/10/86/95/168108695.db2.gz OXPDTUZXBFCVEC-YFKPBYRVSA-N 1 1 170.172 -1.222 20 0 AAADMO COC(=O)[C@H]([NH3+])Cn1ccnn1 108288674 168118536 /nfs/dbraw/zinc/11/85/36/168118536.db2.gz RDXCJTJRUPYHGG-RXMQYKEDSA-N 1 1 170.172 -1.222 20 0 AAADMO COC(=O)[C@H]([NH3+])Cn1nccn1 108288679 168119703 /nfs/dbraw/zinc/11/97/03/168119703.db2.gz OXPDTUZXBFCVEC-RXMQYKEDSA-N 1 1 170.172 -1.222 20 0 AAADMO COCCNC(=O)[C@H]([NH3+])CC(N)=O 37481603 168166082 /nfs/dbraw/zinc/16/60/82/168166082.db2.gz JYEREHZUQHXDFH-RXMQYKEDSA-N 1 1 189.215 -2.048 20 0 AAADMO COCCNC(=O)[C@@H]([NH3+])CC(N)=O 37481604 168166770 /nfs/dbraw/zinc/16/67/70/168166770.db2.gz JYEREHZUQHXDFH-YFKPBYRVSA-N 1 1 189.215 -2.048 20 0 AAADMO COC[C@H](N)C(=O)NCC[NH+](C)C 83341468 168190192 /nfs/dbraw/zinc/19/01/92/168190192.db2.gz GYJJOPVQLGAENW-ZETCQYMHSA-N 1 1 189.259 -1.362 20 0 AAADMO CON(C)C(=O)[C@@H]([NH3+])CC(N)=O 40859629 168199984 /nfs/dbraw/zinc/19/99/84/168199984.db2.gz FJXMQCOYNUYEGK-BYPYZUCNSA-N 1 1 175.188 -1.791 20 0 AAADMO C[C@@H](C(=O)NC(N)=O)[N@@H+](C)CCO 49633773 168325837 /nfs/dbraw/zinc/32/58/37/168325837.db2.gz XXHMSLZKCDKSOE-YFKPBYRVSA-N 1 1 189.215 -1.506 20 0 AAADMO C[C@@H](C(N)=O)[N@@H+](C)CCO 32016239 168330566 /nfs/dbraw/zinc/33/05/66/168330566.db2.gz REPLEAVZCBETGW-YFKPBYRVSA-N 1 1 146.190 -1.216 20 0 AAADMO C[C@@H]([NH3+])C(=O)N1CCNCC1 35728236 168357660 /nfs/dbraw/zinc/35/76/60/168357660.db2.gz QHEOODFMEZZILH-ZCFIWIBFSA-N 1 1 157.217 -1.235 20 0 AAADMO C[C@@H](O)C[N@@H+](C)CC(N)=O 51821825 168391171 /nfs/dbraw/zinc/39/11/71/168391171.db2.gz MHDLPGGGNSWGJB-RXMQYKEDSA-N 1 1 146.190 -1.216 20 0 AAADMO C[C@@H](O)CN1CC[NH+](CCO)CC1 37694134 168393384 /nfs/dbraw/zinc/39/33/84/168393384.db2.gz ULZLOOBMQDXOIJ-SECBINFHSA-N 1 1 188.271 -1.023 20 0 AAADMO C[C@@H](O)CN1CC[NH2+]CC1=O 83677541 168394741 /nfs/dbraw/zinc/39/47/41/168394741.db2.gz GRBOCCOXAHFRFW-ZCFIWIBFSA-N 1 1 158.201 -1.201 20 0 AAADMO Cn1cc(C(=O)C[NH3+])nn1 82837904 169037303 /nfs/dbraw/zinc/03/73/03/169037303.db2.gz OQQHHOHIHHZCLI-UHFFFAOYSA-N 1 1 140.146 -1.044 20 0 AAADMO Cn1cc(C[NH2+]CCO)nn1 54859108 169037894 /nfs/dbraw/zinc/03/78/94/169037894.db2.gz NBLUUADACYSEET-UHFFFAOYSA-N 1 1 156.189 -1.103 20 0 AAADMO Cn1cnnc1C(=O)C[NH3+] 82837901 169057638 /nfs/dbraw/zinc/05/76/38/169057638.db2.gz HGLSNTQBPHXPDN-UHFFFAOYSA-N 1 1 140.146 -1.044 20 0 AAADMO Cn1ncnc1C(=O)C[NH3+] 82837883 169068520 /nfs/dbraw/zinc/06/85/20/169068520.db2.gz REIYXIKCNACUKY-UHFFFAOYSA-N 1 1 140.146 -1.044 20 0 AAADMO NC(=O)C[N@H+]1CC[C@H](O)C1 61708085 169150406 /nfs/dbraw/zinc/15/04/06/169150406.db2.gz ZNTNXLDTWDVTMK-YFKPBYRVSA-N 1 1 144.174 -1.462 20 0 AAADMO NC(=O)C[N@H+]1CCC[C@H]1CO 43639187 169150948 /nfs/dbraw/zinc/15/09/48/169150948.db2.gz KFZYNGLYBWWVEN-LURJTMIESA-N 1 1 158.201 -1.072 20 0 AAADMO NC(=O)C[N@H+]1CC[C@@H](O)C1 39079295 169151042 /nfs/dbraw/zinc/15/10/42/169151042.db2.gz ZNTNXLDTWDVTMK-RXMQYKEDSA-N 1 1 144.174 -1.462 20 0 AAADMO NC(=O)CNC(=O)[C@@H]([NH3+])CC(N)=O 37481651 169151361 /nfs/dbraw/zinc/15/13/61/169151361.db2.gz PAVQPEFYSLQKAF-VKHMYHEASA-N 1 1 188.187 -3.209 20 0 AAADMO NC(=O)C[N@H+]1CCC[C@@H]1CO 43639186 169151432 /nfs/dbraw/zinc/15/14/32/169151432.db2.gz KFZYNGLYBWWVEN-ZCFIWIBFSA-N 1 1 158.201 -1.072 20 0 AAADMO NC(=O)CNC(=O)[C@H]1CSC[NH2+]1 19473514 169151547 /nfs/dbraw/zinc/15/15/47/169151547.db2.gz RFWDDNXQELDFDU-SCSAIBSYSA-N 1 1 189.240 -1.750 20 0 AAADMO NC(=O)C[NH+](CCO)CCO 49753153 169151898 /nfs/dbraw/zinc/15/18/98/169151898.db2.gz ODMYVDTWPFFABO-UHFFFAOYSA-N 1 1 162.189 -2.242 20 0 AAADMO NC(=O)CNC(=O)[C@@H]1CSC[NH2+]1 19473512 169151904 /nfs/dbraw/zinc/15/19/04/169151904.db2.gz RFWDDNXQELDFDU-BYPYZUCNSA-N 1 1 189.240 -1.750 20 0 AAADMO NC(=O)[C@@H]1CCC[N@H+]1CCO 34069881 169161303 /nfs/dbraw/zinc/16/13/03/169161303.db2.gz OLAFZBNTMNYWKR-LURJTMIESA-N 1 1 158.201 -1.072 20 0 AAADMO NC(=O)[C@H]1CCC[N@H+]1CCO 34069880 169162730 /nfs/dbraw/zinc/16/27/30/169162730.db2.gz OLAFZBNTMNYWKR-ZCFIWIBFSA-N 1 1 158.201 -1.072 20 0 AAADMO [NH3+]CCNC(=O)[C@@H]1CNCCO1 43800893 169188247 /nfs/dbraw/zinc/18/82/47/169188247.db2.gz KBDYCDAOHOSZAC-LURJTMIESA-N 1 1 173.216 -1.950 20 0 AAADMO [NH3+]CCNC(=O)[C@H]1CNCCO1 43800894 169188862 /nfs/dbraw/zinc/18/88/62/169188862.db2.gz KBDYCDAOHOSZAC-ZCFIWIBFSA-N 1 1 173.216 -1.950 20 0 AAADMO [NH3+][C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 13544124 169279868 /nfs/dbraw/zinc/27/98/68/169279868.db2.gz WCWOEQFAYSXBRK-PHYPRBDBSA-N 1 1 179.172 -3.255 20 0 AAADMO Nc1nc(N)[nH+]c(NCCCO)n1 40895875 169305767 /nfs/dbraw/zinc/30/57/67/169305767.db2.gz LETMOHPMBKYRPT-UHFFFAOYSA-N 1 1 184.203 -1.170 20 0 AAADMO O=C([C@@H]1CNCCO1)N1CC[NH2+]CC1 43708071 169362034 /nfs/dbraw/zinc/36/20/34/169362034.db2.gz UVKHGPPHVNIEMC-QMMMGPOBSA-N 1 1 199.254 -1.593 20 0 AAADMO O=C([C@H]1CNCCO1)N1CC[NH2+]CC1 43708072 169363159 /nfs/dbraw/zinc/36/31/59/169363159.db2.gz UVKHGPPHVNIEMC-MRVPVSSYSA-N 1 1 199.254 -1.593 20 0 AAADMO O=C1C[N@H+](CCO)CCCN1 34320364 169377169 /nfs/dbraw/zinc/37/71/69/169377169.db2.gz JUSIXMQXCRDUIA-UHFFFAOYSA-N 1 1 158.201 -1.199 20 0 AAADMO O=C1C[N@@H+](CCO)CCCN1 34320364 169377170 /nfs/dbraw/zinc/37/71/70/169377170.db2.gz JUSIXMQXCRDUIA-UHFFFAOYSA-N 1 1 158.201 -1.199 20 0 AAADMO O=C1C[C@H]([N@@H+]2CCC[C@H]2CO)C(=O)N1 50116904 169382297 /nfs/dbraw/zinc/38/22/97/169382297.db2.gz AIAVEIUAAOYWFZ-BQBZGAKWSA-N 1 1 198.222 -1.142 20 0 AAADMO O=C1C[C@H]([N@@H+]2CCC[C@@H]2CO)C(=O)N1 50116902 169382642 /nfs/dbraw/zinc/38/26/42/169382642.db2.gz AIAVEIUAAOYWFZ-RQJHMYQMSA-N 1 1 198.222 -1.142 20 0 AAADMO OCC[NH+]1CC(O)C1 38338297 169427108 /nfs/dbraw/zinc/42/71/08/169427108.db2.gz YXITZUROOIVUCI-UHFFFAOYSA-N 1 1 117.148 -1.345 20 0 AAADMO CN1CN(C(=O)C[NH+](C)C)CC1=O 306697725 171158828 /nfs/dbraw/zinc/15/88/28/171158828.db2.gz WXNWVWICNGOJEW-UHFFFAOYSA-N 1 1 185.227 -1.194 20 0 AAADMO CN1CCN(C(=O)C[NH+](C)C)CC1=O 336398872 171210683 /nfs/dbraw/zinc/21/06/83/171210683.db2.gz XPUJAZOLJQKEEL-UHFFFAOYSA-N 1 1 199.254 -1.151 20 0 AAADMO CCNC(=O)C[NH+]1C[C@H](O)[C@@H](O)C1 233497137 344702658 /nfs/dbraw/zinc/70/26/58/344702658.db2.gz ZJCMZQOWJCXUKN-BQBZGAKWSA-N 1 1 188.227 -1.840 20 0 AAADMO Cn1cc(C[NH+]2C[C@H](O)[C@@H](O)C2)cn1 236107856 344774336 /nfs/dbraw/zinc/77/43/36/344774336.db2.gz XIJZMMSVHHHHME-IUCAKERBSA-N 1 1 197.238 -1.043 20 0 AAADMO O=C(N[C@H]1[C@@H]2C[NH2+]C[C@@H]21)c1cnn[nH]1 250748320 344840423 /nfs/dbraw/zinc/84/04/23/344840423.db2.gz BUTFGFWBRVZUDN-KCQQBQQISA-N 1 1 193.210 -1.248 20 0 AAADMO C[S@@](=O)CC[N@@H+]1C[C@H](O)[C@H](O)C1 306583750 345460867 /nfs/dbraw/zinc/46/08/67/345460867.db2.gz PTFGWNNAJCVJPM-KEHGIVTQSA-N 1 1 193.268 -1.598 20 0 AAADMO CN(C)CC(=O)NCC[NH3+] 40605537 207352652 /nfs/dbraw/zinc/35/26/52/207352652.db2.gz USWWOHILWWCQDU-UHFFFAOYSA-N 1 1 145.206 -1.377 20 0 AAADMO CN(CC(N)=O)C(=O)[C@H]1CC[N@@H+](C)C1 591433193 346816218 /nfs/dbraw/zinc/81/62/18/346816218.db2.gz PJTGIPARJWWYSW-ZETCQYMHSA-N 1 1 199.254 -1.118 20 0 AAADMO O=C(N1C[C@@H]2C[C@H]1C[NH2+]2)C1(O)CNC1 638916704 347496445 /nfs/dbraw/zinc/49/64/45/347496445.db2.gz BMBSUYVDXZTJCT-BQBZGAKWSA-N 1 1 197.238 -2.107 20 0 AAADMO C[N@@H+](CCO)CCOCCO 5965591 343010695 /nfs/dbraw/zinc/01/06/95/343010695.db2.gz DHFGYXVVIQTUSZ-UHFFFAOYSA-N 1 1 163.217 -1.081 20 0 AAADMO C[C@H](C(N)=O)[N@@H+](C)CCO 32016238 343097300 /nfs/dbraw/zinc/09/73/00/343097300.db2.gz REPLEAVZCBETGW-RXMQYKEDSA-N 1 1 146.190 -1.216 20 0 AAADMO C[NH2+]CC(=O)N1CCNCC1 35206625 343129891 /nfs/dbraw/zinc/12/98/91/343129891.db2.gz UGEDDILEVKGDKZ-UHFFFAOYSA-N 1 1 157.217 -1.362 20 0 AAADMO CN1C(=O)C[C@H]([NH2+]CC(N)=O)C1=O 36850561 343150876 /nfs/dbraw/zinc/15/08/76/343150876.db2.gz QQNVJKCWQFRHFH-BYPYZUCNSA-N 1 1 185.183 -2.181 20 0 AAADMO COC(=O)CC[N@H+](C)CC(N)=O 37253357 343164410 /nfs/dbraw/zinc/16/44/10/343164410.db2.gz QMKFGWIZQVRVAF-UHFFFAOYSA-N 1 1 174.200 -1.033 20 0 AAADMO COC(=O)CC[N@@H+](C)CC(N)=O 37253357 343164411 /nfs/dbraw/zinc/16/44/11/343164411.db2.gz QMKFGWIZQVRVAF-UHFFFAOYSA-N 1 1 174.200 -1.033 20 0 AAADMO C[C@H](O)[C@@H]1C[NH2+]CCN1 39095757 343198515 /nfs/dbraw/zinc/19/85/15/343198515.db2.gz YVHVHZUKKIGCAF-WDSKDSINSA-N 1 1 130.191 -1.071 20 0 AAADMO C[NH+]1CCN(C(=O)CON)CC1 39113879 343200526 /nfs/dbraw/zinc/20/05/26/343200526.db2.gz SQXBYDMOHGJMPO-UHFFFAOYSA-N 1 1 173.216 -1.349 20 0 AAADMO CCNC(=O)C[N@@H+](C)CCC(N)=O 42252013 343239007 /nfs/dbraw/zinc/23/90/07/343239007.db2.gz OFFOTYGXJYSPEN-UHFFFAOYSA-N 1 1 187.243 -1.070 20 0 AAADMO NC(=O)C[N@H+]1CC[C@@H](CO)C1 51887036 343295283 /nfs/dbraw/zinc/29/52/83/343295283.db2.gz ROLASBHTNQVADT-ZCFIWIBFSA-N 1 1 158.201 -1.214 20 0 AAADMO C[C@@H](O)CNc1nc(N)nc(N)[nH+]1 59445933 343344616 /nfs/dbraw/zinc/34/46/16/343344616.db2.gz QKKALAXLWWYCJS-GSVOUGTGSA-N 1 1 184.203 -1.171 20 0 AAADMO C[C@H](O)CNc1nc(N)nc(N)[nH+]1 59445932 343344661 /nfs/dbraw/zinc/34/46/61/343344661.db2.gz QKKALAXLWWYCJS-VKHMYHEASA-N 1 1 184.203 -1.171 20 0 AAADMO CN(CCO)CC[N@@H+](C)CCO 60193026 343351508 /nfs/dbraw/zinc/35/15/08/343351508.db2.gz ASXVBPCMXXZYHO-UHFFFAOYSA-N 1 1 176.260 -1.165 20 0 AAADMO CC(=O)NCC(=O)N1CC[NH+](C)CC1 60259542 343352550 /nfs/dbraw/zinc/35/25/50/343352550.db2.gz IIQYBIPMCFFUNX-UHFFFAOYSA-N 1 1 199.254 -1.104 20 0 AAADMO CNC(=O)C[N@H+]1CC[C@H](O)C1 61708118 343361373 /nfs/dbraw/zinc/36/13/73/343361373.db2.gz FHVLIUZLFZMYJH-LURJTMIESA-N 1 1 158.201 -1.201 20 0 AAADMO C[C@@H](C(N)=O)[N@H+]1CC[C@H](O)C1 61709261 343361687 /nfs/dbraw/zinc/36/16/87/343361687.db2.gz IMKUKYVTCFEWFM-WDSKDSINSA-N 1 1 158.201 -1.073 20 0 AAADMO C[C@H](C(N)=O)[N@H+]1CC[C@H](O)C1 61709262 343361695 /nfs/dbraw/zinc/36/16/95/343361695.db2.gz IMKUKYVTCFEWFM-RITPCOANSA-N 1 1 158.201 -1.073 20 0 AAADMO OCCN1CCN(C2C[NH2+]C2)CC1 62810205 343381138 /nfs/dbraw/zinc/38/11/38/343381138.db2.gz IDHJBRHDZRYASQ-UHFFFAOYSA-N 1 1 185.271 -1.432 20 0 AAADMO C[C@](N)(O)C[NH3+] 68577581 343411851 /nfs/dbraw/zinc/41/18/51/343411851.db2.gz IGMXCAJKKAOULS-VKHMYHEASA-N 1 1 90.126 -1.388 20 0 AAADMO O=C(N[C@H]1CC[NH2+]C1)c1cnn[nH]1 70842499 343537460 /nfs/dbraw/zinc/53/74/60/343537460.db2.gz DPEMLUYZUMCKNU-YFKPBYRVSA-N 1 1 181.199 -1.104 20 0 AAADMO OCCN1CCC[N@@H+](CCO)CC1 70913799 343541552 /nfs/dbraw/zinc/54/15/52/343541552.db2.gz VOOSZSBSFHOXES-UHFFFAOYSA-N 1 1 188.271 -1.021 20 0 in-vitro AAADMO Nc1cc(N2CCNC(=O)C2)nc[nH+]1 82426471 343603543 /nfs/dbraw/zinc/60/35/43/343603543.db2.gz IROHDOYQKMGADK-UHFFFAOYSA-N 1 1 193.210 -1.005 20 0 AAADMO C[C@H](O)CN1CC[NH2+]CC1=O 83677539 343623277 /nfs/dbraw/zinc/62/32/77/343623277.db2.gz GRBOCCOXAHFRFW-LURJTMIESA-N 1 1 158.201 -1.201 20 0 AAADMO COC(=O)CC[N@H+]1C[C@H](O)[C@H](O)C1 86331488 343650889 /nfs/dbraw/zinc/65/08/89/343650889.db2.gz ZCCFHNTXYGADAS-KNVOCYPGSA-N 1 1 189.211 -1.413 20 0 AAADMO C[NH+]1CCN(C2=CN[C@H]3N=C3N2)CC1 98181532 343706573 /nfs/dbraw/zinc/70/65/73/343706573.db2.gz LFCXAXJFVKDXET-QMMMGPOBSA-N 1 1 193.254 -1.036 20 0 AAADMO C[NH+]1CCN(C2=CN[C@@H]3N=C3N2)CC1 100183492 343712410 /nfs/dbraw/zinc/71/24/10/343712410.db2.gz LFCXAXJFVKDXET-MRVPVSSYSA-N 1 1 193.254 -1.036 20 0 AAADMO CC1=NNC(=O)[C@H]1[NH3+] 104649431 343734502 /nfs/dbraw/zinc/73/45/02/343734502.db2.gz APWDBNIMYULDRV-VKHMYHEASA-N 1 1 113.120 -1.181 20 0 AAADMO CNC(=O)N1CC[NH+](CCO)CC1 105982436 343737703 /nfs/dbraw/zinc/73/77/03/343737703.db2.gz WLNUHWJKVHLZLX-UHFFFAOYSA-N 1 1 187.243 -1.064 20 0 AAADMO O=C1C[C@@H]([N@@H+]2CCC[C@H]2CO)C(=O)N1 106391304 343738270 /nfs/dbraw/zinc/73/82/70/343738270.db2.gz AIAVEIUAAOYWFZ-NKWVEPMBSA-N 1 1 198.222 -1.142 20 0 AAADMO OCC[N@@H+]1CCOC[C@H]1CO 107119956 343741460 /nfs/dbraw/zinc/74/14/60/343741460.db2.gz PWVAOMDOVLKNCQ-SSDOTTSWSA-N 1 1 161.201 -1.328 20 0 AAADMO OCC[N@H+]1CCOC[C@H]1CO 107119956 343741462 /nfs/dbraw/zinc/74/14/62/343741462.db2.gz PWVAOMDOVLKNCQ-SSDOTTSWSA-N 1 1 161.201 -1.328 20 0 AAADMO C[C@H]1CN(S(N)(=O)=O)CC[NH2+]1 116321279 343769035 /nfs/dbraw/zinc/76/90/35/343769035.db2.gz CMOQYSILTRGYSS-YFKPBYRVSA-N 1 1 179.245 -1.516 20 0 AAADMO CNC(=O)C[N@H+](CCO)CCOC 122297432 343778805 /nfs/dbraw/zinc/77/88/05/343778805.db2.gz AOIQVJRTLGRCNT-UHFFFAOYSA-N 1 1 190.243 -1.327 20 0 AAADMO CNC(=O)C[N@@H+](CCO)CCOC 122297432 343778809 /nfs/dbraw/zinc/77/88/09/343778809.db2.gz AOIQVJRTLGRCNT-UHFFFAOYSA-N 1 1 190.243 -1.327 20 0 AAADMO Cn1nncc1C(=O)C[NH3+] 129137349 343845267 /nfs/dbraw/zinc/84/52/67/343845267.db2.gz MVDYSKFSJLVNNN-UHFFFAOYSA-N 1 1 140.146 -1.044 20 0 AAADMO C[C@H](CO)Nc1nc(N)nc(N)[nH+]1 142779506 344014819 /nfs/dbraw/zinc/01/48/19/344014819.db2.gz SYBIDHSPWXIORR-GSVOUGTGSA-N 1 1 184.203 -1.171 20 0 AAADMO C[C@@H](CO)Nc1nc(N)nc(N)[nH+]1 142779328 344014848 /nfs/dbraw/zinc/01/48/48/344014848.db2.gz SYBIDHSPWXIORR-VKHMYHEASA-N 1 1 184.203 -1.171 20 0 AAADMO NC(=O)CC1([NH3+])CS(=O)(=O)C1 148842032 344059783 /nfs/dbraw/zinc/05/97/83/344059783.db2.gz CIGHKZAMZMDYND-UHFFFAOYSA-N 1 1 178.213 -2.012 20 0 AAADMO CN(CCO)c1nc(N)nc(N)[nH+]1 148936354 344060308 /nfs/dbraw/zinc/06/03/08/344060308.db2.gz CAPYTMKLHANVOS-UHFFFAOYSA-N 1 1 184.203 -1.536 20 0 AAADMO CCN(CCO)c1nc(N)nc(N)[nH+]1 148936125 344060415 /nfs/dbraw/zinc/06/04/15/344060415.db2.gz ZQSBPUHHRNRFKN-UHFFFAOYSA-N 1 1 198.230 -1.145 20 0 AAADMO C[C@H](O)CC[N@H+]1C[C@H](O)[C@H](O)C1 156373688 344084638 /nfs/dbraw/zinc/08/46/38/344084638.db2.gz PDSZHDSMRXNEBO-BIIVOSGPSA-N 1 1 175.228 -1.205 20 0 AAADMO C[C@@H](O)CC[N@H+]1C[C@H](O)[C@H](O)C1 156373809 344084916 /nfs/dbraw/zinc/08/49/16/344084916.db2.gz PDSZHDSMRXNEBO-PRJMDXOYSA-N 1 1 175.228 -1.205 20 0 AAADMO C[N@@H+](CCNS(N)(=O)=O)C1CC1 157547903 344109143 /nfs/dbraw/zinc/10/91/43/344109143.db2.gz OBGPDSJPTNKTPU-UHFFFAOYSA-N 1 1 193.272 -1.126 20 0 AAADMO C[N@H+]1CC[C@H](NS(N)(=O)=O)C1 160885281 344179680 /nfs/dbraw/zinc/17/96/80/344179680.db2.gz WCLPFSPORAXHAT-YFKPBYRVSA-N 1 1 179.245 -1.516 20 0 AAADMO C[N@H+]1CC[C@@H](NS(N)(=O)=O)C1 160885410 344179825 /nfs/dbraw/zinc/17/98/25/344179825.db2.gz WCLPFSPORAXHAT-RXMQYKEDSA-N 1 1 179.245 -1.516 20 0 AAADMO C[C@@H]1CN(S(N)(=O)=O)CC[NH2+]1 162740190 344213121 /nfs/dbraw/zinc/21/31/21/344213121.db2.gz CMOQYSILTRGYSS-RXMQYKEDSA-N 1 1 179.245 -1.516 20 0 AAADMO Cn1nnnc1CN1CC[NH+](C)CC1 164172977 344238956 /nfs/dbraw/zinc/23/89/56/344238956.db2.gz ZLRCLNJBCWJAAQ-UHFFFAOYSA-N 1 1 196.258 -1.043 20 0 AAADMO CC1(C)CN(S(N)(=O)=O)CC[NH2+]1 167477856 344306541 /nfs/dbraw/zinc/30/65/41/344306541.db2.gz NLPRTPRSGIAVFG-UHFFFAOYSA-N 1 1 193.272 -1.126 20 0 AAADMO C[C@@H]1C[NH2+]CCN1S(N)(=O)=O 167516158 344307436 /nfs/dbraw/zinc/30/74/36/344307436.db2.gz LYUCNOTZBQUBOJ-RXMQYKEDSA-N 1 1 179.245 -1.516 20 0 AAADMO C[NH+](C)CC(=O)N1CCCNC(=O)C1 218038278 344409269 /nfs/dbraw/zinc/40/92/69/344409269.db2.gz FLBDALAHQWPXLZ-UHFFFAOYSA-N 1 1 199.254 -1.104 20 0 AAADMO COCC[N@H+](CCO)CC(N)=O 219410023 344423748 /nfs/dbraw/zinc/42/37/48/344423748.db2.gz LEXHSWUNYDERNS-UHFFFAOYSA-N 1 1 176.216 -1.588 20 0 AAADMO COCC[N@@H+](CCO)CC(N)=O 219410023 344423751 /nfs/dbraw/zinc/42/37/51/344423751.db2.gz LEXHSWUNYDERNS-UHFFFAOYSA-N 1 1 176.216 -1.588 20 0 AAADMO C[C@@H]1C(=O)NCCN1C(=O)C[NH+](C)C 221978832 344447724 /nfs/dbraw/zinc/44/77/24/344447724.db2.gz KQZRQWRWKOGGSI-SSDOTTSWSA-N 1 1 199.254 -1.105 20 0 AAADMO C[C@H]1C(=O)NCCN1C(=O)C[NH+](C)C 221978887 344447910 /nfs/dbraw/zinc/44/79/10/344447910.db2.gz KQZRQWRWKOGGSI-ZETCQYMHSA-N 1 1 199.254 -1.105 20 0 AAADMO O[C@H]1C[NH+](Cc2cn[nH]c2)C[C@@H]1O 224682726 344471760 /nfs/dbraw/zinc/47/17/60/344471760.db2.gz JSBLBEAWZWFXRK-YUMQZZPRSA-N 1 1 183.211 -1.053 20 0 AAADMO O[C@H]1C[N@H+](Cc2cn[nH]c2)C[C@H]1O 224682635 344472079 /nfs/dbraw/zinc/47/20/79/344472079.db2.gz JSBLBEAWZWFXRK-OCAPTIKFSA-N 1 1 183.211 -1.053 20 0 AAADMO O[C@H]1C[N@@H+](Cc2cn[nH]c2)C[C@H]1O 224682635 344472082 /nfs/dbraw/zinc/47/20/82/344472082.db2.gz JSBLBEAWZWFXRK-OCAPTIKFSA-N 1 1 183.211 -1.053 20 0 AAADMO CN1CC[N@@H+](C)C[C@@H]1CNC(N)=O 225341771 344479825 /nfs/dbraw/zinc/47/98/25/344479825.db2.gz CUXGRZUIVLGHMD-ZETCQYMHSA-N 1 1 186.259 -1.100 20 0 AAADMO CNC(=O)[C@H]1CCC[N@@H+](CC(N)=O)C1 225774013 344486814 /nfs/dbraw/zinc/48/68/14/344486814.db2.gz AESXLFFXTAQOJI-ZETCQYMHSA-N 1 1 199.254 -1.070 20 0 AAADMO CNC(=O)[C@@H]1CCC[N@@H+](CC(N)=O)C1 225773992 344487111 /nfs/dbraw/zinc/48/71/11/344487111.db2.gz AESXLFFXTAQOJI-SSDOTTSWSA-N 1 1 199.254 -1.070 20 0 AAADMO C[C@@]1(O)CC[N@@H+](CC(N)=O)C1 226211294 344494924 /nfs/dbraw/zinc/49/49/24/344494924.db2.gz JVASYRMKMTZWOJ-SSDOTTSWSA-N 1 1 158.201 -1.072 20 0 AAADMO C[C@]1(O)CC[N@@H+](CC(N)=O)C1 226211305 344495213 /nfs/dbraw/zinc/49/52/13/344495213.db2.gz JVASYRMKMTZWOJ-ZETCQYMHSA-N 1 1 158.201 -1.072 20 0 AAADMO C[C@@H](NC(=O)C[NH3+])c1nnc[nH]1 226409395 344502261 /nfs/dbraw/zinc/50/22/61/344502261.db2.gz OTYSKYDNRWGBCV-SCSAIBSYSA-N 1 1 169.188 -1.059 20 0 AAADMO C[C@H](NC(=O)C[NH3+])c1nnc[nH]1 226409399 344502477 /nfs/dbraw/zinc/50/24/77/344502477.db2.gz OTYSKYDNRWGBCV-BYPYZUCNSA-N 1 1 169.188 -1.059 20 0 AAADMO C[C@@H](C(N)=O)N(C)CCOCC[NH3+] 301052693 345034658 /nfs/dbraw/zinc/03/46/58/345034658.db2.gz WQRNGHOLIOBGCS-ZETCQYMHSA-N 1 1 189.259 -1.233 20 0 AAADMO C[C@H](C(N)=O)N(C)CCOCC[NH3+] 301052692 345034804 /nfs/dbraw/zinc/03/48/04/345034804.db2.gz WQRNGHOLIOBGCS-SSDOTTSWSA-N 1 1 189.259 -1.233 20 0 AAADMO CNS(=O)(=O)N[C@H]1CC[N@@H+](C)C1 306148577 345037263 /nfs/dbraw/zinc/03/72/63/345037263.db2.gz BYVWVTOHKOHYQV-LURJTMIESA-N 1 1 193.272 -1.256 20 0 AAADMO CNS(=O)(=O)N[C@@H]1CC[N@@H+](C)C1 306148579 345037284 /nfs/dbraw/zinc/03/72/84/345037284.db2.gz BYVWVTOHKOHYQV-ZCFIWIBFSA-N 1 1 193.272 -1.256 20 0 AAADMO C[C@@H]1C[C@H](O)C[N@H+]1CC(N)=O 306150967 345040220 /nfs/dbraw/zinc/04/02/20/345040220.db2.gz CSULPBHKSVDNCA-RITPCOANSA-N 1 1 158.201 -1.073 20 0 AAADMO C[C@H]1C[C@H](O)C[N@H+]1CC(N)=O 306150969 345040271 /nfs/dbraw/zinc/04/02/71/345040271.db2.gz CSULPBHKSVDNCA-WDSKDSINSA-N 1 1 158.201 -1.073 20 0 AAADMO C[C@@H]1C[C@@H](O)C[N@H+]1CC(N)=O 306150966 345040401 /nfs/dbraw/zinc/04/04/01/345040401.db2.gz CSULPBHKSVDNCA-PHDIDXHHSA-N 1 1 158.201 -1.073 20 0 AAADMO C[C@H]1C[C@@H](O)C[N@H+]1CC(N)=O 306150964 345040447 /nfs/dbraw/zinc/04/04/47/345040447.db2.gz CSULPBHKSVDNCA-NTSWFWBYSA-N 1 1 158.201 -1.073 20 0 AAADMO O[C@H]1C[N@H+](CC2OCCO2)C[C@H]1O 306182435 345073563 /nfs/dbraw/zinc/07/35/63/345073563.db2.gz XNFQFAIDQHSSDS-KNVOCYPGSA-N 1 1 189.211 -1.603 20 0 AAADMO O[C@H]1C[N@@H+](CC2OCCO2)C[C@H]1O 306182435 345073564 /nfs/dbraw/zinc/07/35/64/345073564.db2.gz XNFQFAIDQHSSDS-KNVOCYPGSA-N 1 1 189.211 -1.603 20 0 AAADMO C[C@H](O)C[N@H+]1C[C@@H](O)[C@H](CO)C1 306196166 345085652 /nfs/dbraw/zinc/08/56/52/345085652.db2.gz JTIFFEKLSRNLIR-BIIVOSGPSA-N 1 1 175.228 -1.348 20 0 AAADMO C[C@H](O)C[N@@H+]1C[C@@H](CO)[C@@H](O)C1 306196168 345085683 /nfs/dbraw/zinc/08/56/83/345085683.db2.gz JTIFFEKLSRNLIR-FXQIFTODSA-N 1 1 175.228 -1.348 20 0 AAADMO C[C@H](O)C[N@H+]1C[C@@H](O)[C@@H](CO)C1 306196172 345085849 /nfs/dbraw/zinc/08/58/49/345085849.db2.gz JTIFFEKLSRNLIR-XLPZGREQSA-N 1 1 175.228 -1.348 20 0 AAADMO C[C@H](O)C[N@H+]1C[C@H](O)[C@@H](CO)C1 306196170 345085862 /nfs/dbraw/zinc/08/58/62/345085862.db2.gz JTIFFEKLSRNLIR-RNJXMRFFSA-N 1 1 175.228 -1.348 20 0 AAADMO Cn1ncc(C(=O)C[NH3+])n1 306249971 345141787 /nfs/dbraw/zinc/14/17/87/345141787.db2.gz XCNPRCAVNOUIAM-UHFFFAOYSA-N 1 1 140.146 -1.044 20 0 AAADMO O=C([C@H]1CC[NH2+]1)N1CCNCC1 306288863 345171461 /nfs/dbraw/zinc/17/14/61/345171461.db2.gz NNSTVKSLEUHZOD-SSDOTTSWSA-N 1 1 169.228 -1.220 20 0 AAADMO Cn1nnnc1N1CC[NH+](C)CC1 306354366 345226658 /nfs/dbraw/zinc/22/66/58/345226658.db2.gz RCJWVGPIBSAYSU-UHFFFAOYSA-N 1 1 182.231 -1.038 20 0 AAADMO NC(=O)[C@H]1C[N@H+](CCO)CCO1 306362014 345231926 /nfs/dbraw/zinc/23/19/26/345231926.db2.gz QZKWYJZSIRFEGC-ZCFIWIBFSA-N 1 1 174.200 -1.835 20 0 AAADMO NC(=O)[C@H]1C[N@@H+](CCO)CCO1 306362014 345231928 /nfs/dbraw/zinc/23/19/28/345231928.db2.gz QZKWYJZSIRFEGC-ZCFIWIBFSA-N 1 1 174.200 -1.835 20 0 AAADMO NC(=O)[C@@H]1C[N@H+](CCO)CCO1 306362013 345232060 /nfs/dbraw/zinc/23/20/60/345232060.db2.gz QZKWYJZSIRFEGC-LURJTMIESA-N 1 1 174.200 -1.835 20 0 AAADMO NC(=O)[C@@H]1C[N@@H+](CCO)CCO1 306362013 345232062 /nfs/dbraw/zinc/23/20/62/345232062.db2.gz QZKWYJZSIRFEGC-LURJTMIESA-N 1 1 174.200 -1.835 20 0 AAADMO C[C@@H](O)C[N@H+]1C[C@H](O)[C@@H](CO)C1 306465591 345325970 /nfs/dbraw/zinc/32/59/70/345325970.db2.gz JTIFFEKLSRNLIR-PRJMDXOYSA-N 1 1 175.228 -1.348 20 0 AAADMO C[C@H]1C[N@@H+](CC(N)=O)C[C@H]1O 306465361 345325982 /nfs/dbraw/zinc/32/59/82/345325982.db2.gz IRMDEFYKKBVSOB-NTSWFWBYSA-N 1 1 158.201 -1.216 20 0 AAADMO C[C@@H](O)C[N@H+]1C[C@@H](O)[C@@H](CO)C1 306465588 345325996 /nfs/dbraw/zinc/32/59/96/345325996.db2.gz JTIFFEKLSRNLIR-BWZBUEFSSA-N 1 1 175.228 -1.348 20 0 AAADMO C[C@@H]1C[N@@H+](CC(N)=O)C[C@@H]1O 306465366 345326064 /nfs/dbraw/zinc/32/60/64/345326064.db2.gz IRMDEFYKKBVSOB-RITPCOANSA-N 1 1 158.201 -1.216 20 0 AAADMO C[C@@H]1C[N@@H+](CC(N)=O)C[C@H]1O 306465364 345326162 /nfs/dbraw/zinc/32/61/62/345326162.db2.gz IRMDEFYKKBVSOB-PHDIDXHHSA-N 1 1 158.201 -1.216 20 0 AAADMO C[C@@H](O)C[N@@H+]1C[C@@H](CO)[C@@H](O)C1 306465589 345326188 /nfs/dbraw/zinc/32/61/88/345326188.db2.gz JTIFFEKLSRNLIR-CSMHCCOUSA-N 1 1 175.228 -1.348 20 0 AAADMO C[C@H]1C[N@@H+](CC(N)=O)C[C@@H]1O 306465369 345326241 /nfs/dbraw/zinc/32/62/41/345326241.db2.gz IRMDEFYKKBVSOB-WDSKDSINSA-N 1 1 158.201 -1.216 20 0 AAADMO C[C@@H](O)C[N@H+]1C[C@@H](O)[C@H](CO)C1 306465590 345326296 /nfs/dbraw/zinc/32/62/96/345326296.db2.gz JTIFFEKLSRNLIR-GJMOJQLCSA-N 1 1 175.228 -1.348 20 0 AAADMO C[C@@H]([NH3+])CNC(=O)[C@@H]1CNCCO1 306469120 345331216 /nfs/dbraw/zinc/33/12/16/345331216.db2.gz OTZIPYAYGWNFOJ-RQJHMYQMSA-N 1 1 187.243 -1.562 20 0 AAADMO C[C@H]([NH3+])CNC(=O)[C@@H]1CNCCO1 306469118 345331228 /nfs/dbraw/zinc/33/12/28/345331228.db2.gz OTZIPYAYGWNFOJ-BQBZGAKWSA-N 1 1 187.243 -1.562 20 0 AAADMO OCC[N@H+]1CC[C@@H](CO)[C@@H](O)C1 306473706 345338309 /nfs/dbraw/zinc/33/83/09/345338309.db2.gz DRWAXSRADICQEF-YUMQZZPRSA-N 1 1 175.228 -1.346 20 0 AAADMO O=C(N[C@H]1CC[NH2+]C1)[C@H]1CNCCO1 306524942 345397014 /nfs/dbraw/zinc/39/70/14/345397014.db2.gz OQQPSMJVVFQHCK-JGVFFNPUSA-N 1 1 199.254 -1.547 20 0 AAADMO O=C(N[C@@H]1CC[NH2+]C1)[C@H]1CNCCO1 306524941 345397054 /nfs/dbraw/zinc/39/70/54/345397054.db2.gz OQQPSMJVVFQHCK-HTQZYQBOSA-N 1 1 199.254 -1.547 20 0 AAADMO O=C(N[C@@H]1CC[NH2+]C1)[C@@H]1CNCCO1 306524943 345397081 /nfs/dbraw/zinc/39/70/81/345397081.db2.gz OQQPSMJVVFQHCK-SFYZADRCSA-N 1 1 199.254 -1.547 20 0 AAADMO O=C(N[C@H]1CC[NH2+]C1)[C@@H]1CNCCO1 306524944 345397171 /nfs/dbraw/zinc/39/71/71/345397171.db2.gz OQQPSMJVVFQHCK-YUMQZZPRSA-N 1 1 199.254 -1.547 20 0 AAADMO C[C@@H]1C[C@H](O)C[N@H+]1C[C@H](O)CO 306550612 345426206 /nfs/dbraw/zinc/42/62/06/345426206.db2.gz FMFRRNPVLARYSI-CSMHCCOUSA-N 1 1 175.228 -1.205 20 0 AAADMO C[C@@H]1C[C@@H](O)C[N@H+]1C[C@H](O)CO 306550614 345426210 /nfs/dbraw/zinc/42/62/10/345426210.db2.gz FMFRRNPVLARYSI-PRJMDXOYSA-N 1 1 175.228 -1.205 20 0 AAADMO C[S@@](=O)CC[N@H+]1C[C@H](O)[C@H](O)C1 306583750 345460871 /nfs/dbraw/zinc/46/08/71/345460871.db2.gz PTFGWNNAJCVJPM-KEHGIVTQSA-N 1 1 193.268 -1.598 20 0 AAADMO C[S@](=O)CC[N@@H+]1C[C@H](O)[C@H](O)C1 306583751 345461010 /nfs/dbraw/zinc/46/10/10/345461010.db2.gz PTFGWNNAJCVJPM-KJNMHVQDSA-N 1 1 193.268 -1.598 20 0 AAADMO C[S@](=O)CC[N@H+]1C[C@H](O)[C@H](O)C1 306583751 345461011 /nfs/dbraw/zinc/46/10/11/345461011.db2.gz PTFGWNNAJCVJPM-KJNMHVQDSA-N 1 1 193.268 -1.598 20 0 AAADMO C[C@@H](C[NH3+])NC(=O)[C@H]1CNCCO1 306758125 345594607 /nfs/dbraw/zinc/59/46/07/345594607.db2.gz OCTIJLBVRTVDTP-NKWVEPMBSA-N 1 1 187.243 -1.562 20 0 AAADMO NC(=[NH2+])NC[C@H]1CN2CCN1CC2 306832735 345645173 /nfs/dbraw/zinc/64/51/73/345645173.db2.gz OOIGRNJCIXGGBI-ZETCQYMHSA-N 1 1 183.259 -1.531 20 0 AAADMO NC(=[NH2+])NC[C@@H]1CN2CCN1CC2 306832734 345645408 /nfs/dbraw/zinc/64/54/08/345645408.db2.gz OOIGRNJCIXGGBI-SSDOTTSWSA-N 1 1 183.259 -1.531 20 0 AAADMO C[N@H+]1CC[C@@](O)(CNC(N)=O)C1 306926964 345702696 /nfs/dbraw/zinc/70/26/96/345702696.db2.gz RTWGTKJFQIWQKS-SSDOTTSWSA-N 1 1 173.216 -1.279 20 0 AAADMO C[N@H+]1CC[C@](O)(CNC(N)=O)C1 306926965 345702812 /nfs/dbraw/zinc/70/28/12/345702812.db2.gz RTWGTKJFQIWQKS-ZETCQYMHSA-N 1 1 173.216 -1.279 20 0 AAADMO C[C@H]1CN(C(=O)C[NH+](C)C)CC(=O)N1 307027259 345763598 /nfs/dbraw/zinc/76/35/98/345763598.db2.gz ZQJUTHAAJDFEDI-ZETCQYMHSA-N 1 1 199.254 -1.105 20 0 AAADMO C[C@@H]1CN(C(=O)C[NH+](C)C)CC(=O)N1 307027254 345763708 /nfs/dbraw/zinc/76/37/08/345763708.db2.gz ZQJUTHAAJDFEDI-SSDOTTSWSA-N 1 1 199.254 -1.105 20 0 AAADMO CNC(=O)NC[C@]1(O)CC[N@@H+](C)C1 307067315 345790412 /nfs/dbraw/zinc/79/04/12/345790412.db2.gz SMZLOVVBITXMMF-MRVPVSSYSA-N 1 1 187.243 -1.018 20 0 AAADMO CNC(=O)NC[C@@]1(O)CC[N@@H+](C)C1 307067320 345790581 /nfs/dbraw/zinc/79/05/81/345790581.db2.gz SMZLOVVBITXMMF-QMMMGPOBSA-N 1 1 187.243 -1.018 20 0 AAADMO CC1(NC(=O)c2ncn[nH]2)C[NH2+]C1 307175737 345866840 /nfs/dbraw/zinc/86/68/40/345866840.db2.gz WURNYYJEOYXADH-UHFFFAOYSA-N 1 1 181.199 -1.104 20 0 AAADMO CC1(NC(=O)c2nc[nH]n2)C[NH2+]C1 307175737 345866844 /nfs/dbraw/zinc/86/68/44/345866844.db2.gz WURNYYJEOYXADH-UHFFFAOYSA-N 1 1 181.199 -1.104 20 0 AAADMO CNC(=O)C(=O)N[C@H]1CC[N@@H+](C)C1 307207214 345891198 /nfs/dbraw/zinc/89/11/98/345891198.db2.gz MDBJKKSESWUQIE-LURJTMIESA-N 1 1 185.227 -1.447 20 0 AAADMO CNC(=O)C(=O)N[C@@H]1CC[N@@H+](C)C1 307207215 345891459 /nfs/dbraw/zinc/89/14/59/345891459.db2.gz MDBJKKSESWUQIE-ZCFIWIBFSA-N 1 1 185.227 -1.447 20 0 AAADMO C[N@H+](CC(N)=O)C1CC(O)C1 307305977 345959615 /nfs/dbraw/zinc/95/96/15/345959615.db2.gz XWIBMWHBASWCDM-UHFFFAOYSA-N 1 1 158.201 -1.073 20 0 AAADMO C[N@@H+](CC(N)=O)C1CC(O)C1 307305977 345959617 /nfs/dbraw/zinc/95/96/17/345959617.db2.gz XWIBMWHBASWCDM-UHFFFAOYSA-N 1 1 158.201 -1.073 20 0 AAADMO CO[C@@H]1C[N@@H+](CCO)C[C@H]1O 307391553 346012392 /nfs/dbraw/zinc/01/23/92/346012392.db2.gz WJTYQYABDJQCIS-RNFRBKRXSA-N 1 1 161.201 -1.330 20 0 AAADMO C[N@H+]1C[C@@H]2CN(C(=O)CO)C[C@@H]2C1 307728379 346206170 /nfs/dbraw/zinc/20/61/70/346206170.db2.gz FFIXVNYZSOFYBW-OCAPTIKFSA-N 1 1 184.239 -1.001 20 0 AAADMO C[N@@H+]1CCC[C@H]1C(=O)NCC(N)=O 307748321 346218374 /nfs/dbraw/zinc/21/83/74/346218374.db2.gz AYAUQGLZCVVMIQ-LURJTMIESA-N 1 1 185.227 -1.318 20 0 AAADMO C[N@H+]1CCC[C@H]1C(=O)NCC(N)=O 307748321 346218376 /nfs/dbraw/zinc/21/83/76/346218376.db2.gz AYAUQGLZCVVMIQ-LURJTMIESA-N 1 1 185.227 -1.318 20 0 AAADMO C[N@@H+]1CCC[C@@H]1C(=O)NCC(N)=O 307748322 346218455 /nfs/dbraw/zinc/21/84/55/346218455.db2.gz AYAUQGLZCVVMIQ-ZCFIWIBFSA-N 1 1 185.227 -1.318 20 0 AAADMO C[N@H+]1CCC[C@@H]1C(=O)NCC(N)=O 307748322 346218457 /nfs/dbraw/zinc/21/84/57/346218457.db2.gz AYAUQGLZCVVMIQ-ZCFIWIBFSA-N 1 1 185.227 -1.318 20 0 AAADMO CN(CC(N)=O)C(=O)C[NH+](C)C 307967655 346243953 /nfs/dbraw/zinc/24/39/53/346243953.db2.gz DEYJSMZIGKHCIQ-UHFFFAOYSA-N 1 1 173.216 -1.508 20 0 AAADMO CNC(=O)[C@@H](C)NC(=O)C[NH+](C)C 308374132 346294012 /nfs/dbraw/zinc/29/40/12/346294012.db2.gz RLDKWTKLNVYDFT-ZCFIWIBFSA-N 1 1 187.243 -1.201 20 0 AAADMO COCC[N@@H+]1CCO[C@@H](C(N)=O)C1 308506942 346309799 /nfs/dbraw/zinc/30/97/99/346309799.db2.gz ZTCFYAYNPFJWED-SSDOTTSWSA-N 1 1 188.227 -1.181 20 0 AAADMO COCC[N@H+]1CCO[C@@H](C(N)=O)C1 308506942 346309800 /nfs/dbraw/zinc/30/98/00/346309800.db2.gz ZTCFYAYNPFJWED-SSDOTTSWSA-N 1 1 188.227 -1.181 20 0 AAADMO COCC[N@@H+]1CCO[C@H](C(N)=O)C1 308506943 346309908 /nfs/dbraw/zinc/30/99/08/346309908.db2.gz ZTCFYAYNPFJWED-ZETCQYMHSA-N 1 1 188.227 -1.181 20 0 AAADMO COCC[N@H+]1CCO[C@H](C(N)=O)C1 308506943 346309912 /nfs/dbraw/zinc/30/99/12/346309912.db2.gz ZTCFYAYNPFJWED-ZETCQYMHSA-N 1 1 188.227 -1.181 20 0 AAADMO CNC(=O)CC[N@@H+]1CCNC(=O)[C@H]1C 334180641 346329517 /nfs/dbraw/zinc/32/95/17/346329517.db2.gz FIZBEQVYNRKQSF-SSDOTTSWSA-N 1 1 199.254 -1.057 20 0 AAADMO CNC(=O)CC[N@H+]1CCNC(=O)[C@H]1C 334180641 346329521 /nfs/dbraw/zinc/32/95/21/346329521.db2.gz FIZBEQVYNRKQSF-SSDOTTSWSA-N 1 1 199.254 -1.057 20 0 AAADMO CNC(=O)CC[N@@H+]1CCNC(=O)[C@@H]1C 334180651 346329661 /nfs/dbraw/zinc/32/96/61/346329661.db2.gz FIZBEQVYNRKQSF-ZETCQYMHSA-N 1 1 199.254 -1.057 20 0 AAADMO CNC(=O)CC[N@H+]1CCNC(=O)[C@@H]1C 334180651 346329663 /nfs/dbraw/zinc/32/96/63/346329663.db2.gz FIZBEQVYNRKQSF-ZETCQYMHSA-N 1 1 199.254 -1.057 20 0 AAADMO CNC(=O)C(=O)NC[C@H]1CCC[N@H+]1C 335728183 346416474 /nfs/dbraw/zinc/41/64/74/346416474.db2.gz JVETUVRYJZIBGU-SSDOTTSWSA-N 1 1 199.254 -1.057 20 0 AAADMO CNC(=O)[C@H](C)NC(=O)C[NH+](C)C 379392241 346514083 /nfs/dbraw/zinc/51/40/83/346514083.db2.gz RLDKWTKLNVYDFT-LURJTMIESA-N 1 1 187.243 -1.201 20 0 AAADMO CCC[N@@H+](C)CC(=O)NCC(N)=O 379403095 346518078 /nfs/dbraw/zinc/51/80/78/346518078.db2.gz OIDKCLFPZCVNHT-UHFFFAOYSA-N 1 1 187.243 -1.070 20 0 AAADMO CN(C)C(=O)CC[N@@H+](C)CC(N)=O 379410286 346520845 /nfs/dbraw/zinc/52/08/45/346520845.db2.gz FROXMPYOJJNZHF-UHFFFAOYSA-N 1 1 187.243 -1.118 20 0 AAADMO COCC[N@H+](C)CC(=O)NC(N)=O 388591542 346559903 /nfs/dbraw/zinc/55/99/03/346559903.db2.gz LVFABHPCLQAWIJ-UHFFFAOYSA-N 1 1 189.215 -1.241 20 0 AAADMO COCC[N@@H+](C)CC(=O)NC(N)=O 388591542 346559905 /nfs/dbraw/zinc/55/99/05/346559905.db2.gz LVFABHPCLQAWIJ-UHFFFAOYSA-N 1 1 189.215 -1.241 20 0 AAADMO CN1C(=O)[C@@H]2C[N@H+](CCO)C[C@@H]2C1=O 409440762 346705438 /nfs/dbraw/zinc/70/54/38/346705438.db2.gz ZBUGNGSTNRKQTE-KNVOCYPGSA-N 1 1 198.222 -1.475 20 0 AAADMO CN[C@H]1C[NH2+]CC[C@@H]1O 536956299 346712905 /nfs/dbraw/zinc/71/29/05/346712905.db2.gz YAAXAUZOVHACQT-WDSKDSINSA-N 1 1 130.191 -1.071 20 0 AAADMO C[NH+](C)CC(=O)NCC(=O)NC1CC1 589294182 346770279 /nfs/dbraw/zinc/77/02/79/346770279.db2.gz NWDDLAHLECXJSZ-UHFFFAOYSA-N 1 1 199.254 -1.057 20 0 AAADMO CN(CC(N)=O)C(=O)[C@@H]1CC[N@@H+](C)C1 591433192 346816189 /nfs/dbraw/zinc/81/61/89/346816189.db2.gz PJTGIPARJWWYSW-SSDOTTSWSA-N 1 1 199.254 -1.118 20 0 AAADMO C[N@H+](CCO)CCNS(C)(=O)=O 593286935 346838960 /nfs/dbraw/zinc/83/89/60/346838960.db2.gz MQAUFSUQOJKXDR-UHFFFAOYSA-N 1 1 196.272 -1.540 20 0 AAADMO C[N@@H+](CCO)CCNS(C)(=O)=O 593286935 346838961 /nfs/dbraw/zinc/83/89/61/346838961.db2.gz MQAUFSUQOJKXDR-UHFFFAOYSA-N 1 1 196.272 -1.540 20 0 AAADMO CN1CC[C@H](NC(=O)C[NH+](C)C)C1=O 606537619 346983136 /nfs/dbraw/zinc/98/31/36/346983136.db2.gz ZPKMPGPEJSTVLW-ZETCQYMHSA-N 1 1 199.254 -1.105 20 0 AAADMO CN1CC[C@@H](NC(=O)C[NH+](C)C)C1=O 606537618 346983486 /nfs/dbraw/zinc/98/34/86/346983486.db2.gz ZPKMPGPEJSTVLW-SSDOTTSWSA-N 1 1 199.254 -1.105 20 0 AAADMO C[NH+](C)CC(=O)N1CCOCCN1 615490010 347080674 /nfs/dbraw/zinc/08/06/74/347080674.db2.gz KQYJVFGLSRCWTF-UHFFFAOYSA-N 1 1 187.243 -1.089 20 0 AAADMO NS(=O)(=O)[C@H]1CC[N@@H+](CCO)C1 616613952 347119740 /nfs/dbraw/zinc/11/97/40/347119740.db2.gz WNVHEUVRLYRNEM-LURJTMIESA-N 1 1 194.256 -1.659 20 0 AAADMO NS(=O)(=O)[C@@H]1CC[N@@H+](CCO)C1 616614830 347121025 /nfs/dbraw/zinc/12/10/25/347121025.db2.gz WNVHEUVRLYRNEM-ZCFIWIBFSA-N 1 1 194.256 -1.659 20 0 AAADMO CNS(=O)(=O)CC[N@H+](C)CCO 621246859 347224181 /nfs/dbraw/zinc/22/41/81/347224181.db2.gz WULJJDRCBCSZFQ-UHFFFAOYSA-N 1 1 196.272 -1.540 20 0 AAADMO CNS(=O)(=O)CC[N@@H+](C)CCO 621246859 347224184 /nfs/dbraw/zinc/22/41/84/347224184.db2.gz WULJJDRCBCSZFQ-UHFFFAOYSA-N 1 1 196.272 -1.540 20 0 AAADMO C[C@H]([NH3+])CCNC(=O)C1(O)CNC1 621703858 347231054 /nfs/dbraw/zinc/23/10/54/347231054.db2.gz XJXSGLCSWPTYLQ-LURJTMIESA-N 1 1 187.243 -1.826 20 0 AAADMO CNC(=O)C(=O)NCC(F)(F)C[NH3+] 623068453 347253108 /nfs/dbraw/zinc/25/31/08/347253108.db2.gz ACWXWYBQIKTYPO-UHFFFAOYSA-N 1 1 195.169 -1.557 20 0 AAADMO CNC(=O)CNC(=O)[C@@H]1CCC[N@@H+]1C 623212442 347253591 /nfs/dbraw/zinc/25/35/91/347253591.db2.gz IAEVUBIAPDDVQB-ZETCQYMHSA-N 1 1 199.254 -1.057 20 0 AAADMO CNC(=O)CNC(=O)[C@@H]1CCC[N@H+]1C 623212442 347253594 /nfs/dbraw/zinc/25/35/94/347253594.db2.gz IAEVUBIAPDDVQB-ZETCQYMHSA-N 1 1 199.254 -1.057 20 0 AAADMO CNC(=O)CNC(=O)[C@H]1CCC[N@@H+]1C 623212441 347254005 /nfs/dbraw/zinc/25/40/05/347254005.db2.gz IAEVUBIAPDDVQB-SSDOTTSWSA-N 1 1 199.254 -1.057 20 0 AAADMO CNC(=O)CNC(=O)[C@H]1CCC[N@H+]1C 623212441 347254006 /nfs/dbraw/zinc/25/40/06/347254006.db2.gz IAEVUBIAPDDVQB-SSDOTTSWSA-N 1 1 199.254 -1.057 20 0 AAADMO COC[C@@H](C)Nc1nc(N)nc(N)[nH+]1 623792139 347264038 /nfs/dbraw/zinc/26/40/38/347264038.db2.gz IJZCYKYEIOWZFK-SCSAIBSYSA-N 1 1 198.230 -1.435 20 0 AAADMO COC[C@H](C)Nc1nc(N)nc(N)[nH+]1 623792138 347264283 /nfs/dbraw/zinc/26/42/83/347264283.db2.gz IJZCYKYEIOWZFK-BYPYZUCNSA-N 1 1 198.230 -1.435 20 0 AAADMO C[NH+](C)CCNc1nc(N)nc(N)n1 623789065 347264308 /nfs/dbraw/zinc/26/43/08/347264308.db2.gz AOPLOMSBHXSMRN-UHFFFAOYSA-N 1 1 197.246 -1.908 20 0 AAADMO CC(C)(CO)Nc1nc(N)nc(N)[nH+]1 623812870 347265782 /nfs/dbraw/zinc/26/57/82/347265782.db2.gz QIDVOBRCGGXVKA-UHFFFAOYSA-N 1 1 198.230 -1.120 20 0 AAADMO COCCN(C)c1nc(N)nc(N)[nH+]1 623881420 347266441 /nfs/dbraw/zinc/26/64/41/347266441.db2.gz NPORCKVVVPZYFV-UHFFFAOYSA-N 1 1 198.230 -1.221 20 0 AAADMO C[C@@H](CO)CNc1nc(N)nc(N)[nH+]1 623886116 347266537 /nfs/dbraw/zinc/26/65/37/347266537.db2.gz SIKDRGYRPLOWIF-SCSAIBSYSA-N 1 1 198.230 -1.841 20 0 AAADMO C[C@H](O)CN(C)c1nc(N)nc(N)[nH+]1 623891505 347266656 /nfs/dbraw/zinc/26/66/56/347266656.db2.gz NOOCVYSCBOBAIU-BYPYZUCNSA-N 1 1 198.230 -1.486 20 0 AAADMO C[C@@H](O)CN(C)c1nc(N)nc(N)[nH+]1 623891506 347266801 /nfs/dbraw/zinc/26/68/01/347266801.db2.gz NOOCVYSCBOBAIU-SCSAIBSYSA-N 1 1 198.230 -1.486 20 0 AAADMO C[C@H](CO)CNc1nc(N)nc(N)[nH+]1 623886115 347267072 /nfs/dbraw/zinc/26/70/72/347267072.db2.gz SIKDRGYRPLOWIF-BYPYZUCNSA-N 1 1 198.230 -1.841 20 0 AAADMO CC(C)(O)CNc1nc(N)nc(N)[nH+]1 623934809 347267712 /nfs/dbraw/zinc/26/77/12/347267712.db2.gz FNXZRDOAIBRDIY-UHFFFAOYSA-N 1 1 198.230 -1.699 20 0 AAADMO Nc1nc(N)[nH+]c(NCC(F)F)n1 624009293 347268381 /nfs/dbraw/zinc/26/83/81/347268381.db2.gz SWHZVTPPKOBNCN-UHFFFAOYSA-N 1 1 190.157 -1.204 20 0 AAADMO C[C@H](CCO)Nc1nc(N)nc(N)[nH+]1 623984839 347268433 /nfs/dbraw/zinc/26/84/33/347268433.db2.gz YUGBLNRLDQHBDD-SCSAIBSYSA-N 1 1 198.230 -1.699 20 0 AAADMO C[C@H](O)CCNc1nc(N)nc(N)[nH+]1 623973253 347268694 /nfs/dbraw/zinc/26/86/94/347268694.db2.gz LJSOPSHWGTTWLG-BYPYZUCNSA-N 1 1 198.230 -1.699 20 0 AAADMO C[C@@H](CCO)Nc1nc(N)nc(N)[nH+]1 623984838 347268803 /nfs/dbraw/zinc/26/88/03/347268803.db2.gz YUGBLNRLDQHBDD-BYPYZUCNSA-N 1 1 198.230 -1.699 20 0 AAADMO CC1(O)CN(c2nc(N)nc(N)[nH+]2)C1 624054109 347269542 /nfs/dbraw/zinc/26/95/42/347269542.db2.gz XVKOUOFAMZISGQ-UHFFFAOYSA-N 1 1 196.214 -1.732 20 0 AAADMO C[C@H](CO)N(C)c1nc(N)nc(N)[nH+]1 624061100 347269552 /nfs/dbraw/zinc/26/95/52/347269552.db2.gz TWYIMTLRDAMMHB-SCSAIBSYSA-N 1 1 198.230 -1.486 20 0 AAADMO Nc1nc(N)[nH+]c(N2CC(F)C2)n1 624098262 347270003 /nfs/dbraw/zinc/27/00/03/347270003.db2.gz VATFPPGOGHTNQZ-UHFFFAOYSA-N 1 1 184.178 -1.145 20 0 AAADMO CO[C@@H](C)CNc1nc(N)nc(N)[nH+]1 624146780 347270758 /nfs/dbraw/zinc/27/07/58/347270758.db2.gz JSQAHPYLEGTCGX-BYPYZUCNSA-N 1 1 198.230 -1.435 20 0 AAADMO CO[C@H](C)CNc1nc(N)nc(N)[nH+]1 624146781 347271266 /nfs/dbraw/zinc/27/12/66/347271266.db2.gz JSQAHPYLEGTCGX-SCSAIBSYSA-N 1 1 198.230 -1.435 20 0 AAADMO CN(CCCO)c1nc(N)nc(N)[nH+]1 624185483 347272086 /nfs/dbraw/zinc/27/20/86/347272086.db2.gz VUJIUMVAAYXFGG-UHFFFAOYSA-N 1 1 198.230 -1.485 20 0 AAADMO C[C@@H](CF)Nc1nc(N)nc(N)[nH+]1 624223806 347274623 /nfs/dbraw/zinc/27/46/23/347274623.db2.gz DSTIYSGWHZHYGE-VKHMYHEASA-N 1 1 186.194 -1.111 20 0 AAADMO C[C@H](CF)Nc1nc(N)nc(N)[nH+]1 624223805 347274746 /nfs/dbraw/zinc/27/47/46/347274746.db2.gz DSTIYSGWHZHYGE-GSVOUGTGSA-N 1 1 186.194 -1.111 20 0 AAADMO Nc1nc(N)[nH+]c(N[C@H]2C[C@@H](O)C2)n1 624263430 347275221 /nfs/dbraw/zinc/27/52/21/347275221.db2.gz IALIMBACWXPPEO-ZXZARUISSA-N 1 1 196.214 -1.946 20 0 AAADMO CC[C@H](O)CNc1nc(N)nc(N)[nH+]1 624240311 347275633 /nfs/dbraw/zinc/27/56/33/347275633.db2.gz FKJGRUAFYCNASV-BYPYZUCNSA-N 1 1 198.230 -1.699 20 0 AAADMO CC[C@@H](O)CNc1nc(N)nc(N)[nH+]1 624288263 347276265 /nfs/dbraw/zinc/27/62/65/347276265.db2.gz FKJGRUAFYCNASV-SCSAIBSYSA-N 1 1 198.230 -1.699 20 0 AAADMO Nc1nc(N)[nH+]c(N[C@H]2C[C@H](O)C2)n1 624410800 347277408 /nfs/dbraw/zinc/27/74/08/347277408.db2.gz IALIMBACWXPPEO-JPYJGEKTSA-N 1 1 196.214 -1.946 20 0 AAADMO Nc1nc(N)[nH+]c(NC/C=C/CO)n1 624392510 347277762 /nfs/dbraw/zinc/27/77/62/347277762.db2.gz SOTFHYFCKMSVBC-OWOJBTEDSA-N 1 1 196.214 -1.921 20 0 AAADMO Nc1nc(N)[nH+]c(NC/C=C\CO)n1 624392511 347277823 /nfs/dbraw/zinc/27/78/23/347277823.db2.gz SOTFHYFCKMSVBC-UPHRSURJSA-N 1 1 196.214 -1.921 20 0 AAADMO Cn1nccc1C[NH+]1C[C@H](O)[C@@H](O)C1 625713225 347290850 /nfs/dbraw/zinc/29/08/50/347290850.db2.gz RXBSZWIAACPAGH-IUCAKERBSA-N 1 1 197.238 -1.043 20 0 AAADMO O=C(N[C@@H]1CC[NH2+]C1)N1CCNCC1 627252241 347305666 /nfs/dbraw/zinc/30/56/66/347305666.db2.gz ONIVENJCVJBHPS-MRVPVSSYSA-N 1 1 198.270 -1.037 20 0 AAADMO CNC(=O)NCC[N@H+]1CC[C@H](O)C1 630399133 347362946 /nfs/dbraw/zinc/36/29/46/347362946.db2.gz QWUCDIBSPKJIQV-ZETCQYMHSA-N 1 1 187.243 -1.018 20 0 AAADMO CNC(=O)NCC[N@H+]1CC[C@@H](O)C1 630397148 347362991 /nfs/dbraw/zinc/36/29/91/347362991.db2.gz QWUCDIBSPKJIQV-SSDOTTSWSA-N 1 1 187.243 -1.018 20 0 AAADMO C[N@H+]1CCCN(C(=O)C(N)=O)CC1 635079868 347438622 /nfs/dbraw/zinc/43/86/22/347438622.db2.gz YWUNLINVASZYNV-UHFFFAOYSA-N 1 1 185.227 -1.364 20 0 AAADMO C[N@@H+](CCNC(=O)C(N)=O)C1CC1 635422633 347442739 /nfs/dbraw/zinc/44/27/39/347442739.db2.gz YWOKLEXVBUUSFQ-UHFFFAOYSA-N 1 1 185.227 -1.318 20 0 AAADMO CC(C)[N@@H+](C)CCNC(=O)C(N)=O 635560406 347444093 /nfs/dbraw/zinc/44/40/93/347444093.db2.gz YJGHFOPBAILHQH-UHFFFAOYSA-N 1 1 187.243 -1.072 20 0 AAADMO C[N@H+]1CCC[C@@H]1CNC(=O)C(N)=O 635560083 347444108 /nfs/dbraw/zinc/44/41/08/347444108.db2.gz XTAKKUQPFZEXHZ-ZCFIWIBFSA-N 1 1 185.227 -1.318 20 0 AAADMO C[C@H]1CC[N@@H+](CCNC(=O)C(N)=O)C1 635635860 347445573 /nfs/dbraw/zinc/44/55/73/347445573.db2.gz UWKBBCWQCPCOAM-ZETCQYMHSA-N 1 1 199.254 -1.070 20 0 AAADMO C[C@@H]1CC[N@@H+](CCNC(=O)C(N)=O)C1 635635859 347445655 /nfs/dbraw/zinc/44/56/55/347445655.db2.gz UWKBBCWQCPCOAM-SSDOTTSWSA-N 1 1 199.254 -1.070 20 0 AAADMO CC[N@@H+]1C[C@@H](NC(=O)C(N)=O)[C@H](C)C1 635667633 347446003 /nfs/dbraw/zinc/44/60/03/347446003.db2.gz FBGNDJWSXQUVCV-RNFRBKRXSA-N 1 1 199.254 -1.072 20 0 AAADMO C[N@H+]1C[C@@H]2CN(C(=O)C(N)=O)C[C@@H]2C1 635864279 347449746 /nfs/dbraw/zinc/44/97/46/347449746.db2.gz GBBMTRRSZIVMQJ-KNVOCYPGSA-N 1 1 197.238 -1.508 20 0 AAADMO NC(=O)C(=O)NCC[N@H+]1CC=CCC1 635877857 347449790 /nfs/dbraw/zinc/44/97/90/347449790.db2.gz OXLKJJQLECRUKF-UHFFFAOYSA-N 1 1 197.238 -1.150 20 0 AAADMO NC(=O)C(=O)NCC[N@@H+]1CC=CCC1 635877857 347449793 /nfs/dbraw/zinc/44/97/93/347449793.db2.gz OXLKJJQLECRUKF-UHFFFAOYSA-N 1 1 197.238 -1.150 20 0 AAADMO C[N@H+]1CC[C@@H]2CN(C(=O)C(N)=O)C[C@@H]21 635991200 347452930 /nfs/dbraw/zinc/45/29/30/347452930.db2.gz GKBLYOPKRAIQMM-RQJHMYQMSA-N 1 1 197.238 -1.366 20 0 AAADMO CCN(CC[NH3+])C(=O)C1(O)CNC1 638515871 347484367 /nfs/dbraw/zinc/48/43/67/347484367.db2.gz HNQKCIDHXWQPSQ-UHFFFAOYSA-N 1 1 187.243 -1.872 20 0 AAADMO CCN(CC[NH3+])C(=O)[C@@H](N)COC 638517457 347484385 /nfs/dbraw/zinc/48/43/85/347484385.db2.gz VDTRKDKEOWHQRP-ZETCQYMHSA-N 1 1 189.259 -1.233 20 0 AAADMO O=C(N[C@@H]1CC[NH2+]C1)C1(O)CNC1 638792555 347492309 /nfs/dbraw/zinc/49/23/09/347492309.db2.gz LFPBGLLURIDRKT-ZCFIWIBFSA-N 1 1 185.227 -2.201 20 0 AAADMO COC[C@H](N)C(=O)N1C[C@@H]2C[C@H]1C[NH2+]2 638916094 347496540 /nfs/dbraw/zinc/49/65/40/347496540.db2.gz XVCUJHNFVQYIGD-FXQIFTODSA-N 1 1 199.254 -1.467 20 0 AAADMO OCC[NH+]1CCN(c2nc[nH]n2)CC1 639730976 347533790 /nfs/dbraw/zinc/53/37/90/347533790.db2.gz UEIKOVGAXOMNJA-UHFFFAOYSA-N 1 1 197.242 -1.081 20 0 AAADMO CC[N@@H+]1C[C@@H](C(N)=O)[C@@H](C(N)=O)C1 639839703 347537532 /nfs/dbraw/zinc/53/75/32/347537532.db2.gz JPRITRLXJVRBGZ-OLQVQODUSA-N 1 1 185.227 -1.475 20 0 AAADMO Cn1cc[nH+]c1Cn1nnn(C)c1=O 641519141 347574250 /nfs/dbraw/zinc/57/42/50/347574250.db2.gz UGWCUTIEWJBCOD-UHFFFAOYSA-N 1 1 194.198 -1.241 20 0 AAADMO [NH3+][C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 13536688 351369950 /nfs/dbraw/zinc/36/99/50/351369950.db2.gz WCWOEQFAYSXBRK-PQMKYFCFSA-N 1 1 179.172 -3.255 20 0 AAADMO O[C@@]1(c2c[nH]nn2)CC[NH2+]C1 238850663 351825006 /nfs/dbraw/zinc/82/50/06/351825006.db2.gz CKNNGYLPGIOZGG-LURJTMIESA-N 1 1 154.173 -1.014 20 0 AAADMO O[C@]1(c2c[nH]nn2)CC[NH2+]C1 238850664 351825215 /nfs/dbraw/zinc/82/52/15/351825215.db2.gz CKNNGYLPGIOZGG-ZCFIWIBFSA-N 1 1 154.173 -1.014 20 0 AAADMO CN(C)CC(=O)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 250339340 351831780 /nfs/dbraw/zinc/83/17/80/351831780.db2.gz BICXQEVAUFPUQP-QMSLJYSESA-N 1 1 183.255 -1.118 20 0 AAADMO [NH3+]C1CC(N[C@@H]2COC[C@@H]2O)C1 306156426 351901040 /nfs/dbraw/zinc/90/10/40/351901040.db2.gz BPQBEVSUXQNVKZ-CRYROECRSA-N 1 1 172.228 -1.175 20 0 AAADMO COCC[NH2+][C@H]1CNCC[C@@H]1O 536952285 352190885 /nfs/dbraw/zinc/19/08/85/352190885.db2.gz AVECTTXZSDGQLY-YUMQZZPRSA-N 1 1 174.244 -1.055 20 0 AAADMO CS(=O)(=O)CC[C@H]([NH3+])CN 536955415 352192532 /nfs/dbraw/zinc/19/25/32/352192532.db2.gz XTZGNDBHQOADQG-YFKPBYRVSA-N 1 1 166.246 -1.293 20 0 AAADMO C[N@@H+](CCO)[C@@H]1CCNC1=O 575461038 352245966 /nfs/dbraw/zinc/24/59/66/352245966.db2.gz RMPRTWXVJWIUMB-ZCFIWIBFSA-N 1 1 158.201 -1.201 20 0 AAADMO C[N@@H+](CCO)[C@H]1CCNC1=O 575461034 352246060 /nfs/dbraw/zinc/24/60/60/352246060.db2.gz RMPRTWXVJWIUMB-LURJTMIESA-N 1 1 158.201 -1.201 20 0 AAADMO [NH3+]C1(C(=O)N2CCNCC2)CC1 83834217 375383339 /nfs/dbraw/zinc/38/33/39/375383339.db2.gz GPIPMAXPEWEFDO-UHFFFAOYSA-N 1 1 169.228 -1.091 20 0 AAADMO C[NH+](C)CC(=O)N1CCNC(=O)C1 219553130 375420733 /nfs/dbraw/zinc/42/07/33/375420733.db2.gz BULDAPCHIAIKCN-UHFFFAOYSA-N 1 1 185.227 -1.494 20 0 AAADMO C[C@H]1NCC[NH2+][C@@H]1CO 521400078 375541643 /nfs/dbraw/zinc/54/16/43/375541643.db2.gz ZYUWLAQFHBFTFY-PHDIDXHHSA-N 1 1 130.191 -1.071 20 0 AAADMO C[C@@H]1NCC[NH2+][C@@H]1CO 521400077 375541652 /nfs/dbraw/zinc/54/16/52/375541652.db2.gz ZYUWLAQFHBFTFY-NTSWFWBYSA-N 1 1 130.191 -1.071 20 0 AAADMO C[C@@H]1NCC[NH2+][C@H]1CO 521400080 375541841 /nfs/dbraw/zinc/54/18/41/375541841.db2.gz ZYUWLAQFHBFTFY-WDSKDSINSA-N 1 1 130.191 -1.071 20 0 AAADMO C[C@H]1NCC[NH2+][C@H]1CO 521400079 375542143 /nfs/dbraw/zinc/54/21/43/375542143.db2.gz ZYUWLAQFHBFTFY-RITPCOANSA-N 1 1 130.191 -1.071 20 0 AAADMO CC[C@@H]([NH3+])CNC(=O)[C@@H](N)COC 647069064 375615900 /nfs/dbraw/zinc/61/59/00/375615900.db2.gz UCKGWQBWVZKFOI-RQJHMYQMSA-N 1 1 189.259 -1.186 20 0 AAADMO CC[C@H]([NH3+])CNC(=O)[C@@H](N)COC 647069061 375615906 /nfs/dbraw/zinc/61/59/06/375615906.db2.gz UCKGWQBWVZKFOI-BQBZGAKWSA-N 1 1 189.259 -1.186 20 0 AAADMO CN(CC[NH3+])C(=O)[C@@H]1CNCCO1 647088687 375621369 /nfs/dbraw/zinc/62/13/69/375621369.db2.gz TWLFTACILHNNLO-ZETCQYMHSA-N 1 1 187.243 -1.608 20 0 AAADMO CN(CC[NH3+])C(=O)[C@H]1CNCCO1 647088686 375621592 /nfs/dbraw/zinc/62/15/92/375621592.db2.gz TWLFTACILHNNLO-SSDOTTSWSA-N 1 1 187.243 -1.608 20 0 AAADMO C[C@@H]1[C@H](C(=O)NCC(N)=O)CC[N@H+]1C 648725985 375738099 /nfs/dbraw/zinc/73/80/99/375738099.db2.gz PQXJACMCESQXMG-RNFRBKRXSA-N 1 1 199.254 -1.072 20 0 AAADMO C[C@H]([NH3+])C(=O)N1CCNCC1 35728235 409316836 /nfs/dbraw/zinc/31/68/36/409316836.db2.gz QHEOODFMEZZILH-LURJTMIESA-N 1 1 157.217 -1.235 20 0 AAADMO NC(=O)C[N@H+]1CCC[C@H](O)C1 47915688 409365343 /nfs/dbraw/zinc/36/53/43/409365343.db2.gz ICXSZZVMULUKCV-LURJTMIESA-N 1 1 158.201 -1.072 20 0 AAADMO NC(=O)C[N@H+]1CCC[C@@H](O)C1 47915691 409366168 /nfs/dbraw/zinc/36/61/68/409366168.db2.gz ICXSZZVMULUKCV-ZCFIWIBFSA-N 1 1 158.201 -1.072 20 0 AAADMO NC(=O)C[N@H+](CCO)C1CC1 48065473 409368582 /nfs/dbraw/zinc/36/85/82/409368582.db2.gz CSBLMIDWVHFFSQ-UHFFFAOYSA-N 1 1 158.201 -1.072 20 0 AAADMO NC(=O)C[N@@H+](CCO)C1CC1 48065473 409368591 /nfs/dbraw/zinc/36/85/91/409368591.db2.gz CSBLMIDWVHFFSQ-UHFFFAOYSA-N 1 1 158.201 -1.072 20 0 AAADMO C[C@H](C(=O)NC(N)=O)[N@@H+](C)CCO 49633775 409371831 /nfs/dbraw/zinc/37/18/31/409371831.db2.gz XXHMSLZKCDKSOE-RXMQYKEDSA-N 1 1 189.215 -1.506 20 0 AAADMO CNC(=O)NC(=O)C[N@H+](C)CCO 49633665 409373039 /nfs/dbraw/zinc/37/30/39/409373039.db2.gz LNSOMWQMIUVAPX-UHFFFAOYSA-N 1 1 189.215 -1.634 20 0 AAADMO CNC(=O)NC(=O)C[N@@H+](C)CCO 49633665 409373046 /nfs/dbraw/zinc/37/30/46/409373046.db2.gz LNSOMWQMIUVAPX-UHFFFAOYSA-N 1 1 189.215 -1.634 20 0 AAADMO C[C@H](O)C[N@H+]1C[C@H](O)[C@@H](N(C)C)C1 653684913 409373778 /nfs/dbraw/zinc/37/37/78/409373778.db2.gz HNSXPTFKQVTJMZ-CIUDSAMLSA-N 1 1 188.271 -1.026 20 0 AAADMO C[C@H](O)CN1C[C@H](O)[C@@H]([NH+](C)C)C1 653684913 409373781 /nfs/dbraw/zinc/37/37/81/409373781.db2.gz HNSXPTFKQVTJMZ-CIUDSAMLSA-N 1 1 188.271 -1.026 20 0 AAADMO C[C@@H](O)C[N@H+]1C[C@H](O)[C@@H](N(C)C)C1 653684914 409374974 /nfs/dbraw/zinc/37/49/74/409374974.db2.gz HNSXPTFKQVTJMZ-VGMNWLOBSA-N 1 1 188.271 -1.026 20 0 AAADMO C[C@@H](O)CN1C[C@H](O)[C@@H]([NH+](C)C)C1 653684914 409374980 /nfs/dbraw/zinc/37/49/80/409374980.db2.gz HNSXPTFKQVTJMZ-VGMNWLOBSA-N 1 1 188.271 -1.026 20 0 AAADMO C[C@H]1CN(S(N)(=O)=O)C[C@@H](C)[NH2+]1 113942991 409463647 /nfs/dbraw/zinc/46/36/47/409463647.db2.gz FKABEPPDGQSNTK-OLQVQODUSA-N 1 1 193.272 -1.128 20 0 AAADMO C[N@@H+]1CCO[C@H](C(N)=O)C1 116410545 409465189 /nfs/dbraw/zinc/46/51/89/409465189.db2.gz VXEXYOOYYPADAL-YFKPBYRVSA-N 1 1 144.174 -1.198 20 0 AAADMO C[N@H+]1CCO[C@H](C(N)=O)C1 116410545 409465191 /nfs/dbraw/zinc/46/51/91/409465191.db2.gz VXEXYOOYYPADAL-YFKPBYRVSA-N 1 1 144.174 -1.198 20 0 AAADMO C[N@@H+]1CCO[C@@H](C(N)=O)C1 116410548 409465210 /nfs/dbraw/zinc/46/52/10/409465210.db2.gz VXEXYOOYYPADAL-RXMQYKEDSA-N 1 1 144.174 -1.198 20 0 AAADMO C[N@H+]1CCO[C@@H](C(N)=O)C1 116410548 409465214 /nfs/dbraw/zinc/46/52/14/409465214.db2.gz VXEXYOOYYPADAL-RXMQYKEDSA-N 1 1 144.174 -1.198 20 0 AAADMO O=C(N[C@H]1CC[NH2+]C1)N1CCNCC1 659564178 409536181 /nfs/dbraw/zinc/53/61/81/409536181.db2.gz ONIVENJCVJBHPS-QMMMGPOBSA-N 1 1 198.270 -1.037 20 0 AAADMO O=C([C@@H]1[C@H]2C[NH2+]C[C@H]21)N1CCNCC1 306424812 409567366 /nfs/dbraw/zinc/56/73/66/409567366.db2.gz GLTMCOZRJWGBNR-BRPSZJMVSA-N 1 1 195.266 -1.116 20 0 AAADMO CNC(=O)C[N@H+]1CCC(=O)N(C)CC1 661806131 409666191 /nfs/dbraw/zinc/66/61/91/409666191.db2.gz YJRFKEIBWWXAHH-UHFFFAOYSA-N 1 1 199.254 -1.104 20 0 AAADMO CNC(=O)C[N@@H+]1CCC(=O)N(C)CC1 661806131 409666200 /nfs/dbraw/zinc/66/62/00/409666200.db2.gz YJRFKEIBWWXAHH-UHFFFAOYSA-N 1 1 199.254 -1.104 20 0 AAADMO CC[C@@H](NC(=O)C[NH+](C)C)C(N)=O 308424467 409722463 /nfs/dbraw/zinc/72/24/63/409722463.db2.gz VSYGTXKEZHHPCW-ZCFIWIBFSA-N 1 1 187.243 -1.072 20 0 AAADMO [NH3+][C@@H]1CCCN(C(=O)C2(O)CNC2)C1 662388343 409726646 /nfs/dbraw/zinc/72/66/46/409726646.db2.gz PAABKXUVGOVRSU-SSDOTTSWSA-N 1 1 199.254 -1.730 20 0 AAADMO [NH3+][C@H]1CCCN(C(=O)C2(O)CNC2)C1 662388345 409726741 /nfs/dbraw/zinc/72/67/41/409726741.db2.gz PAABKXUVGOVRSU-ZETCQYMHSA-N 1 1 199.254 -1.730 20 0 AAADMO C[NH2+][C@H]1CCN(C(=O)C2(O)CNC2)C1 662396067 409730604 /nfs/dbraw/zinc/73/06/04/409730604.db2.gz OVMUEHKMWGLCOM-ZETCQYMHSA-N 1 1 199.254 -1.859 20 0 AAADMO O=C(N[C@H]1CCC[NH2+]C1)C1(O)CNC1 662396196 409730772 /nfs/dbraw/zinc/73/07/72/409730772.db2.gz ULJJSXCGHLCCQZ-ZETCQYMHSA-N 1 1 199.254 -1.811 20 0 AAADMO C[NH2+]CCNC(=O)C1(O)CNC1 662407566 409731033 /nfs/dbraw/zinc/73/10/33/409731033.db2.gz BOPYUYDRWPEHLZ-UHFFFAOYSA-N 1 1 173.216 -2.344 20 0 AAADMO O=C(N[C@@H]1CCC[NH2+]C1)C1(O)CNC1 662396194 409731128 /nfs/dbraw/zinc/73/11/28/409731128.db2.gz ULJJSXCGHLCCQZ-SSDOTTSWSA-N 1 1 199.254 -1.811 20 0 AAADMO C[NH2+]CCCNC(=O)C1(O)CNC1 662397340 409731575 /nfs/dbraw/zinc/73/15/75/409731575.db2.gz ADSANDZIHAMCCM-UHFFFAOYSA-N 1 1 187.243 -1.954 20 0 AAADMO O=C(N[C@H]1CC[NH2+]C1)C1(O)CNC1 662401038 409731675 /nfs/dbraw/zinc/73/16/75/409731675.db2.gz LFPBGLLURIDRKT-LURJTMIESA-N 1 1 185.227 -2.201 20 0 AAADMO O=C(N1CCC[NH2+]CC1)C1(O)CNC1 662396666 409731748 /nfs/dbraw/zinc/73/17/48/409731748.db2.gz ZZQRGJJZDSHZQZ-UHFFFAOYSA-N 1 1 199.254 -1.857 20 0 AAADMO O=C(N1CC[NH2+]CC1)C1(O)CNC1 662392093 409731841 /nfs/dbraw/zinc/73/18/41/409731841.db2.gz CVWAQFILBJXFLH-UHFFFAOYSA-N 1 1 185.227 -2.248 20 0 AAADMO C[NH2+][C@@H]1CCN(C(=O)C2(O)CNC2)C1 662396065 409731941 /nfs/dbraw/zinc/73/19/41/409731941.db2.gz OVMUEHKMWGLCOM-SSDOTTSWSA-N 1 1 199.254 -1.859 20 0 AAADMO [NH3+][C@@H]1CCN(C(=O)C2(O)CNC2)C1 662394025 409732019 /nfs/dbraw/zinc/73/20/19/409732019.db2.gz MNAQJGISCKHBNV-ZCFIWIBFSA-N 1 1 185.227 -2.120 20 0 AAADMO [NH3+][C@H]1CCN(C(=O)C2(O)CNC2)C1 662404242 409732247 /nfs/dbraw/zinc/73/22/47/409732247.db2.gz MNAQJGISCKHBNV-LURJTMIESA-N 1 1 185.227 -2.120 20 0 AAADMO O=C(NC[C@H]1CCC[NH2+]1)C1(O)CNC1 662410671 409733575 /nfs/dbraw/zinc/73/35/75/409733575.db2.gz CFAAPGWSSLGOMP-SSDOTTSWSA-N 1 1 199.254 -1.811 20 0 AAADMO CN(CCC[NH3+])C(=O)C1(O)CNC1 662422553 409733587 /nfs/dbraw/zinc/73/35/87/409733587.db2.gz WIIAXXQYOORPOE-UHFFFAOYSA-N 1 1 187.243 -1.872 20 0 AAADMO CN(C(=O)C1(O)CNC1)[C@@H]1CC[NH2+]C1 662415080 409733680 /nfs/dbraw/zinc/73/36/80/409733680.db2.gz MSPCESUKXIJOSQ-SSDOTTSWSA-N 1 1 199.254 -1.859 20 0 AAADMO O=C(NCC[NH2+]C1CC1)C1(O)CNC1 662411492 409734211 /nfs/dbraw/zinc/73/42/11/409734211.db2.gz JDEUAQGMJRVEHD-UHFFFAOYSA-N 1 1 199.254 -1.811 20 0 AAADMO CC[NH2+]CCNC(=O)C1(O)CNC1 662409036 409734511 /nfs/dbraw/zinc/73/45/11/409734511.db2.gz DSZYWYWXVVFVNL-UHFFFAOYSA-N 1 1 187.243 -1.954 20 0 AAADMO CN(C(=O)C1(O)CNC1)[C@H]1CC[NH2+]C1 662415081 409734530 /nfs/dbraw/zinc/73/45/30/409734530.db2.gz MSPCESUKXIJOSQ-ZETCQYMHSA-N 1 1 199.254 -1.859 20 0 AAADMO O=C(NC[C@@H]1CCC[NH2+]1)C1(O)CNC1 662410672 409734775 /nfs/dbraw/zinc/73/47/75/409734775.db2.gz CFAAPGWSSLGOMP-ZETCQYMHSA-N 1 1 199.254 -1.811 20 0 AAADMO C[C@H]1CN(C(=O)C2(O)CNC2)CC[NH2+]1 662417678 409735089 /nfs/dbraw/zinc/73/50/89/409735089.db2.gz IQDATQNOCPWKOT-ZETCQYMHSA-N 1 1 199.254 -1.859 20 0 AAADMO CC(C)([NH3+])CNC(=O)C1(O)CNC1 662424626 409735304 /nfs/dbraw/zinc/73/53/04/409735304.db2.gz WAJBVQHRMXAIDV-UHFFFAOYSA-N 1 1 187.243 -1.826 20 0 AAADMO C[C@@H]1CN(C(=O)C2(O)CNC2)CC[NH2+]1 662417677 409735317 /nfs/dbraw/zinc/73/53/17/409735317.db2.gz IQDATQNOCPWKOT-SSDOTTSWSA-N 1 1 199.254 -1.859 20 0 AAADMO CC[NH2+]CCNC(=O)[C@@H](N)COC 308605038 409740089 /nfs/dbraw/zinc/74/00/89/409740089.db2.gz BNELTKZLDKWOAF-ZETCQYMHSA-N 1 1 189.259 -1.314 20 0 AAADMO COC[C@H](N)C(=O)N(C)CCC[NH3+] 308684342 409751433 /nfs/dbraw/zinc/75/14/33/409751433.db2.gz YUDUWJJQFMFLCD-ZETCQYMHSA-N 1 1 189.259 -1.233 20 0 AAADMO CC[C@@H]([NH3+])CNC(=O)C1(O)CNC1 662783120 409754534 /nfs/dbraw/zinc/75/45/34/409754534.db2.gz NZNYQGFRNXZFSV-ZCFIWIBFSA-N 1 1 187.243 -1.826 20 0 AAADMO C[C@@H](C[NH3+])CNC(=O)C1(O)CNC1 662758037 409754619 /nfs/dbraw/zinc/75/46/19/409754619.db2.gz PQUHSBTZIPVHFL-LURJTMIESA-N 1 1 187.243 -1.968 20 0 AAADMO C[C@H](C[NH3+])NC(=O)C1(O)CNC1 662765649 409754642 /nfs/dbraw/zinc/75/46/42/409754642.db2.gz CRDWOKBNBOFFDB-RXMQYKEDSA-N 1 1 173.216 -2.216 20 0 AAADMO C[NH+](C)CCNC(=O)C1(O)CNC1 662780287 409754759 /nfs/dbraw/zinc/75/47/59/409754759.db2.gz PEBWADFCWUJDKV-UHFFFAOYSA-N 1 1 187.243 -2.002 20 0 AAADMO C[C@H](C[NH3+])CNC(=O)C1(O)CNC1 662758038 409754856 /nfs/dbraw/zinc/75/48/56/409754856.db2.gz PQUHSBTZIPVHFL-ZCFIWIBFSA-N 1 1 187.243 -1.968 20 0 AAADMO [NH3+]C1(CNC(=O)C2(O)CNC2)CCC1 662764688 409755032 /nfs/dbraw/zinc/75/50/32/409755032.db2.gz MPOSQOYLYBMBGN-UHFFFAOYSA-N 1 1 199.254 -1.682 20 0 AAADMO C[C@H](CC[NH3+])NC(=O)C1(O)CNC1 662765173 409755196 /nfs/dbraw/zinc/75/51/96/409755196.db2.gz WHRMNWCHZDPXHH-ZCFIWIBFSA-N 1 1 187.243 -1.826 20 0 AAADMO [NH3+][C@H](CNC(=O)C1(O)CNC1)C1CC1 662762965 409755297 /nfs/dbraw/zinc/75/52/97/409755297.db2.gz FRUGJIREMJUCNE-SSDOTTSWSA-N 1 1 199.254 -1.826 20 0 AAADMO CC[C@H]([NH3+])CNC(=O)C1(O)CNC1 662783115 409755345 /nfs/dbraw/zinc/75/53/45/409755345.db2.gz NZNYQGFRNXZFSV-LURJTMIESA-N 1 1 187.243 -1.826 20 0 AAADMO [NH3+][C@@H](CNC(=O)C1(O)CNC1)C1CC1 662762966 409755446 /nfs/dbraw/zinc/75/54/46/409755446.db2.gz FRUGJIREMJUCNE-ZETCQYMHSA-N 1 1 199.254 -1.826 20 0 AAADMO C[C@H]([NH3+])CNC(=O)C1(O)CNC1 662774152 409755477 /nfs/dbraw/zinc/75/54/77/409755477.db2.gz MWAORWNQUKYCQW-YFKPBYRVSA-N 1 1 173.216 -2.216 20 0 AAADMO C[C@@H](CC[NH3+])NC(=O)C1(O)CNC1 662765171 409755958 /nfs/dbraw/zinc/75/59/58/409755958.db2.gz WHRMNWCHZDPXHH-LURJTMIESA-N 1 1 187.243 -1.826 20 0 AAADMO O=C(N[C@H]1[C@@H]2C[NH2+]C[C@@H]21)C1(O)CNC1 662781114 409755975 /nfs/dbraw/zinc/75/59/75/409755975.db2.gz UXXOJAMPULUSBU-ZMONIFLSSA-N 1 1 197.238 -2.345 20 0 AAADMO C[C@@H]([NH3+])CNC(=O)C1(O)CNC1 662774150 409756120 /nfs/dbraw/zinc/75/61/20/409756120.db2.gz MWAORWNQUKYCQW-RXMQYKEDSA-N 1 1 173.216 -2.216 20 0 AAADMO CN(CC[NH3+])C(=O)C1(O)CNC1 662813041 409757802 /nfs/dbraw/zinc/75/78/02/409757802.db2.gz HFUMUOCRHDFUOD-UHFFFAOYSA-N 1 1 173.216 -2.262 20 0 AAADMO C[C@@H]1CN(C(=O)C2(O)CNC2)C[C@H]1[NH3+] 662815844 409758474 /nfs/dbraw/zinc/75/84/74/409758474.db2.gz XQXWSCFTAFRABR-RNFRBKRXSA-N 1 1 199.254 -1.874 20 0 AAADMO C[NH2+]C[C@@H](C)NC(=O)C1(O)CNC1 662969617 409766540 /nfs/dbraw/zinc/76/65/40/409766540.db2.gz OPPJZWFJKHBIIV-ZCFIWIBFSA-N 1 1 187.243 -1.955 20 0 AAADMO C[NH2+]C[C@H](C)NC(=O)C1(O)CNC1 662969614 409767155 /nfs/dbraw/zinc/76/71/55/409767155.db2.gz OPPJZWFJKHBIIV-LURJTMIESA-N 1 1 187.243 -1.955 20 0 AAADMO C[NH+]1CCN(C(=O)[C@@H]2CC(=O)N2)CC1 665059042 409836786 /nfs/dbraw/zinc/83/67/86/409836786.db2.gz KSKMSVZVVDAZQG-ZETCQYMHSA-N 1 1 197.238 -1.351 20 0 AAADMO C[NH+]1CCN(C(=O)[C@H]2CC(=O)N2)CC1 665059041 409837587 /nfs/dbraw/zinc/83/75/87/409837587.db2.gz KSKMSVZVVDAZQG-SSDOTTSWSA-N 1 1 197.238 -1.351 20 0 AAADMO COC[C@H](N)C(=O)N(C)[C@@H](C)C[NH3+] 379634129 409860138 /nfs/dbraw/zinc/86/01/38/409860138.db2.gz QAZDSIDWWDBAPL-BQBZGAKWSA-N 1 1 189.259 -1.234 20 0 AAADMO COC[C@H](N)C(=O)N(C)[C@H](C)C[NH3+] 379634132 409860667 /nfs/dbraw/zinc/86/06/67/409860667.db2.gz QAZDSIDWWDBAPL-RQJHMYQMSA-N 1 1 189.259 -1.234 20 0 AAADMO CNC(=O)CNC(=O)C1([NH+](C)C)CC1 665408493 409875688 /nfs/dbraw/zinc/87/56/88/409875688.db2.gz LMWSTPLNBORHMJ-UHFFFAOYSA-N 1 1 199.254 -1.057 20 0 AAADMO COC[C@H](N)C(=O)NCC[NH3+] 88003652 572916050 /nfs/dbraw/zinc/91/60/50/572916050.db2.gz CSBQOCLHWKYXKO-YFKPBYRVSA-N 1 1 161.205 -1.965 20 0 AAADMO CN(C)C(=O)C[N@H+](C)C[C@H](O)CO 308358052 573348050 /nfs/dbraw/zinc/34/80/50/573348050.db2.gz LGGUGIFQDGKJQX-ZETCQYMHSA-N 1 1 190.243 -1.640 20 0 AAADMO CN(C)C(=O)C[N@@H+](C)C[C@H](O)CO 308358052 573348052 /nfs/dbraw/zinc/34/80/52/573348052.db2.gz LGGUGIFQDGKJQX-ZETCQYMHSA-N 1 1 190.243 -1.640 20 0 AAADMO NC(=O)C[N@@H+]1C[C@H](O)[C@H](O)C1 86331325 573366277 /nfs/dbraw/zinc/36/62/77/573366277.db2.gz VTUWRFGLVLROBW-SYDPRGILSA-N 1 1 160.173 -2.491 20 0 AAADMO NC(=O)C[N@H+]1C[C@H](O)[C@H](O)C1 86331325 573366282 /nfs/dbraw/zinc/36/62/82/573366282.db2.gz VTUWRFGLVLROBW-SYDPRGILSA-N 1 1 160.173 -2.491 20 0 AAADMO OC[C@@H](O)C[N@H+]1CCC[C@@H]1CO 133706556 573420440 /nfs/dbraw/zinc/42/04/40/573420440.db2.gz UASUZKZYWDDGQT-SFYZADRCSA-N 1 1 175.228 -1.204 20 0 AAADMO OC[C@@H](O)C[N@H+]1CC[C@@H](CO)C1 133726001 573434922 /nfs/dbraw/zinc/43/49/22/573434922.db2.gz XGMUUVGBDSATMN-SFYZADRCSA-N 1 1 175.228 -1.346 20 0 AAADMO NC(=O)[C@H]1CCC[N@H+]1C[C@H](O)CO 308393662 573494216 /nfs/dbraw/zinc/49/42/16/573494216.db2.gz BYXSIRWVBDBTDJ-NKWVEPMBSA-N 1 1 188.227 -1.711 20 0 AAADMO Nc1cc(N2C[C@H](O)[C@H](O)C2)nc[nH+]1 236348840 573560063 /nfs/dbraw/zinc/56/00/63/573560063.db2.gz NGZYMKSYGRZEDB-OLQVQODUSA-N 1 1 196.210 -1.399 20 0 AAADMO C[N@H+]1CCC[C@H](CNC(=O)C(N)=O)C1 258789556 573577394 /nfs/dbraw/zinc/57/73/94/573577394.db2.gz PXMDJPIURPKQRF-SSDOTTSWSA-N 1 1 199.254 -1.070 20 0 AAADMO C[C@H]1C[N@@H+](C[C@H](O)CO)CCN1C 122274204 573715371 /nfs/dbraw/zinc/71/53/71/573715371.db2.gz NBAFASUOQBQWMJ-IUCAKERBSA-N 1 1 188.271 -1.025 20 0 AAADMO C[C@H]1CN(C[C@H](O)CO)CC[N@@H+]1C 122274204 573715379 /nfs/dbraw/zinc/71/53/79/573715379.db2.gz NBAFASUOQBQWMJ-IUCAKERBSA-N 1 1 188.271 -1.025 20 0 AAADMO C[C@H]1CN(C[C@H](O)CO)CC[N@H+]1C 122274204 573715384 /nfs/dbraw/zinc/71/53/84/573715384.db2.gz NBAFASUOQBQWMJ-IUCAKERBSA-N 1 1 188.271 -1.025 20 0 AAADMO C[C@@H](O)[C@@H](C)[N@H+]1C[C@H](O)[C@H](O)C1 87141643 573795513 /nfs/dbraw/zinc/79/55/13/573795513.db2.gz YTRHAIRFVJHRGC-XUTVFYLZSA-N 1 1 175.228 -1.207 20 0 AAADMO C[NH2+]CCNC(=O)[C@H]1CNCCO1 308744249 573814268 /nfs/dbraw/zinc/81/42/68/573814268.db2.gz QOSUXCASHVMSQP-SSDOTTSWSA-N 1 1 187.243 -1.690 20 0 AAADMO Cn1ncnc1C[NH2+]C[C@@H](O)CO 85248562 574018476 /nfs/dbraw/zinc/01/84/76/574018476.db2.gz FFNKZBKFJDFIDR-ZCFIWIBFSA-N 1 1 186.215 -1.742 20 0 AAADMO C[C@@H]1C[N@@H+](C[C@H](O)CO)C[C@H]1O 306858785 629682916 /nfs/dbraw/zinc/68/29/16/629682916.db2.gz ZYPHTFDUOFSDJM-GJMOJQLCSA-N 1 1 175.228 -1.348 20 0 AAADMO CNC(=[NH2+])NC[C@H]1CN2CCN1CC2 307496238 629765791 /nfs/dbraw/zinc/76/57/91/629765791.db2.gz CMCOYIXMBHWOHD-QMMMGPOBSA-N 1 1 197.286 -1.270 20 0 AAADMO NC(=O)CNC(=O)C[NH+]1CCCC1 308190193 629842652 /nfs/dbraw/zinc/84/26/52/629842652.db2.gz NDLWYEGLFYKSEL-UHFFFAOYSA-N 1 1 185.227 -1.316 20 0 AAADMO CC(C)[N@H+](CC(N)=O)C[C@H](O)CO 308158945 629991167 /nfs/dbraw/zinc/99/11/67/629991167.db2.gz TZAWQXYBEKLBDC-ZETCQYMHSA-N 1 1 190.243 -1.465 20 0 AAADMO CNC(=O)C[N@@H+]1CC[C@@H](NC(C)=O)C1 1009784100 630047247 /nfs/dbraw/zinc/04/72/47/630047247.db2.gz ACHOCGYFJZBSEV-MRVPVSSYSA-N 1 1 199.254 -1.057 20 0 AAADMO CNC(=O)C[N@H+]1CC[C@@H](NC(C)=O)C1 1009784100 630047252 /nfs/dbraw/zinc/04/72/52/630047252.db2.gz ACHOCGYFJZBSEV-MRVPVSSYSA-N 1 1 199.254 -1.057 20 0 AAADMO CNC(=O)C[N@@H+]1CC[C@H](NC(C)=O)C1 1009784106 630048175 /nfs/dbraw/zinc/04/81/75/630048175.db2.gz ACHOCGYFJZBSEV-QMMMGPOBSA-N 1 1 199.254 -1.057 20 0 AAADMO CNC(=O)C[N@H+]1CC[C@H](NC(C)=O)C1 1009784106 630048179 /nfs/dbraw/zinc/04/81/79/630048179.db2.gz ACHOCGYFJZBSEV-QMMMGPOBSA-N 1 1 199.254 -1.057 20 0 AAADMO C[C@@H](O)C(=O)NCC[N@@H+](C)CCO 925003739 630075358 /nfs/dbraw/zinc/07/53/58/630075358.db2.gz YLFUPJFCEZQFFS-SSDOTTSWSA-N 1 1 190.243 -1.593 20 0 AAADMO C[C@H](O)C(=O)NCC[N@@H+](C)CCO 925003740 630075545 /nfs/dbraw/zinc/07/55/45/630075545.db2.gz YLFUPJFCEZQFFS-ZETCQYMHSA-N 1 1 190.243 -1.593 20 0 AAADMO C[C@H](C(N)=O)[N@H+](C)[C@@H]1COC[C@H]1O 306239559 630089550 /nfs/dbraw/zinc/08/95/50/630089550.db2.gz GYGMXNXABSSVTM-FSDSQADBSA-N 1 1 188.227 -1.448 20 0 AAADMO C[C@H](C(N)=O)[N@@H+](C)[C@@H]1COC[C@H]1O 306239559 630089556 /nfs/dbraw/zinc/08/95/56/630089556.db2.gz GYGMXNXABSSVTM-FSDSQADBSA-N 1 1 188.227 -1.448 20 0 AAADMO C[C@@H](C(N)=O)[N@H+](C)[C@@H]1COC[C@H]1O 306239561 630089614 /nfs/dbraw/zinc/08/96/14/630089614.db2.gz GYGMXNXABSSVTM-RRKCRQDMSA-N 1 1 188.227 -1.448 20 0 AAADMO C[C@@H](C(N)=O)[N@@H+](C)[C@@H]1COC[C@H]1O 306239561 630089621 /nfs/dbraw/zinc/08/96/21/630089621.db2.gz GYGMXNXABSSVTM-RRKCRQDMSA-N 1 1 188.227 -1.448 20 0 AAADMO C[C@@H]1C[N@@H+](C[C@H](O)CO)C[C@@H]1O 306858784 630133533 /nfs/dbraw/zinc/13/35/33/630133533.db2.gz ZYPHTFDUOFSDJM-CSMHCCOUSA-N 1 1 175.228 -1.348 20 0 AAADMO CNC(=[NH2+])NC[C@@H]1CN2CCN1CC2 307496237 630170413 /nfs/dbraw/zinc/17/04/13/630170413.db2.gz CMCOYIXMBHWOHD-MRVPVSSYSA-N 1 1 197.286 -1.270 20 0 AAADMO CC(C)C[NH+]1CC(NC(=O)C(N)=O)C1 1030884100 630753646 /nfs/dbraw/zinc/75/36/46/630753646.db2.gz GGBFMDDGQIXPDN-UHFFFAOYSA-N 1 1 199.254 -1.072 20 0 AAADMO NC(=O)C(=O)NC1C[NH+](CC2CC2)C1 1030882919 630753769 /nfs/dbraw/zinc/75/37/69/630753769.db2.gz QVHYTPNWNWLIMI-UHFFFAOYSA-N 1 1 197.238 -1.318 20 0 AAADMO CO[C@@H](C[NH3+])C(=O)N1CCNCC1 227349546 630765466 /nfs/dbraw/zinc/76/54/66/630765466.db2.gz MJTVRTMMBCUDJE-ZETCQYMHSA-N 1 1 187.243 -1.608 20 0 AAADMO C[NH+](C)CC(=O)Nn1ccnn1 908845472 630780072 /nfs/dbraw/zinc/78/00/72/630780072.db2.gz XQANCLGIHITTSI-UHFFFAOYSA-N 1 1 169.188 -1.090 20 0 AAADMO COCC[N@@H+](C)C[C@H](O)CO 150195627 630802713 /nfs/dbraw/zinc/80/27/13/630802713.db2.gz GTRZBKGWUOIKTH-ZETCQYMHSA-N 1 1 163.217 -1.082 20 0 AAADMO CNS(=O)(=O)NC[C@H]1CC[N@@H+]1C 921411886 630820873 /nfs/dbraw/zinc/82/08/73/630820873.db2.gz AYDWMHMETOFFFT-ZCFIWIBFSA-N 1 1 193.272 -1.256 20 0 AAADMO CNS(=O)(=O)NC[C@H]1CC[N@H+]1C 921411886 630820877 /nfs/dbraw/zinc/82/08/77/630820877.db2.gz AYDWMHMETOFFFT-ZCFIWIBFSA-N 1 1 193.272 -1.256 20 0 AAADMO CNS(=O)(=O)NC[C@@H]1CC[N@@H+]1C 921411885 630821524 /nfs/dbraw/zinc/82/15/24/630821524.db2.gz AYDWMHMETOFFFT-LURJTMIESA-N 1 1 193.272 -1.256 20 0 AAADMO CNS(=O)(=O)NC[C@@H]1CC[N@H+]1C 921411885 630821530 /nfs/dbraw/zinc/82/15/30/630821530.db2.gz AYDWMHMETOFFFT-LURJTMIESA-N 1 1 193.272 -1.256 20 0 AAADMO CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C(N)=O 1032598802 630858907 /nfs/dbraw/zinc/85/89/07/630858907.db2.gz WDADZAOJXSTERO-BQBZGAKWSA-N 1 1 197.238 -1.223 20 0 AAADMO CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)C(N)=O 1032598802 630858913 /nfs/dbraw/zinc/85/89/13/630858913.db2.gz WDADZAOJXSTERO-BQBZGAKWSA-N 1 1 197.238 -1.223 20 0 AAADMO OC[C@@H](O)C[N@H+]1CCC[C@H](O)C1 132721936 630879359 /nfs/dbraw/zinc/87/93/59/630879359.db2.gz HJVBWDYPWRRNCN-YUMQZZPRSA-N 1 1 175.228 -1.204 20 0 in-vitro AAADMO CN1CCC[N@@H+](C[C@H](O)CO)CC1 132717323 630879200 /nfs/dbraw/zinc/87/92/00/630879200.db2.gz ZJPKNNGDPRWXOT-VIFPVBQESA-N 1 1 188.271 -1.023 20 0 AAADMO C[N@@H+]1CCCN(C[C@H](O)CO)CC1 132717323 630879205 /nfs/dbraw/zinc/87/92/05/630879205.db2.gz ZJPKNNGDPRWXOT-VIFPVBQESA-N 1 1 188.271 -1.023 20 0 AAADMO C[N@H+]1CCCN(C[C@H](O)CO)CC1 132717323 630879208 /nfs/dbraw/zinc/87/92/08/630879208.db2.gz ZJPKNNGDPRWXOT-VIFPVBQESA-N 1 1 188.271 -1.023 20 0 AAADMO OC[C@@H](O)C[N@H+]1CCC[C@@H](O)C1 132722114 630879328 /nfs/dbraw/zinc/87/93/28/630879328.db2.gz HJVBWDYPWRRNCN-SFYZADRCSA-N 1 1 175.228 -1.204 20 0 in-vitro AAADMO C[N@H+]1CC[C@H]1CNC(=O)NCCO 925394728 631040335 /nfs/dbraw/zinc/04/03/35/631040335.db2.gz AIFWYLYIOMLXGQ-ZETCQYMHSA-N 1 1 187.243 -1.018 20 0 AAADMO C[N@H+]1CC[C@@H]1CNC(=O)NCCO 925394727 631042417 /nfs/dbraw/zinc/04/24/17/631042417.db2.gz AIFWYLYIOMLXGQ-SSDOTTSWSA-N 1 1 187.243 -1.018 20 0 AAADMO C[C@H](O)C[NH2+][C@@H]1CNCCOC1 925613303 631045873 /nfs/dbraw/zinc/04/58/73/631045873.db2.gz XWMXGKDGHJEMMI-JGVFFNPUSA-N 1 1 174.244 -1.055 20 0 AAADMO C[C@@H](O)C[NH2+][C@H]1CNCCOC1 925613304 631046507 /nfs/dbraw/zinc/04/65/07/631046507.db2.gz XWMXGKDGHJEMMI-SFYZADRCSA-N 1 1 174.244 -1.055 20 0 AAADMO C[C@@H](CO)[NH2+][C@H]1CNCCOC1 925617094 631046716 /nfs/dbraw/zinc/04/67/16/631046716.db2.gz USWOMTFJZNUXLB-YUMQZZPRSA-N 1 1 174.244 -1.055 20 0 AAADMO C[C@H](CO)[NH2+][C@H]1CNCCOC1 925613893 631047302 /nfs/dbraw/zinc/04/73/02/631047302.db2.gz USWOMTFJZNUXLB-SFYZADRCSA-N 1 1 174.244 -1.055 20 0 AAADMO C[C@@H](CO)[NH2+][C@@H]1CNCCOC1 925617093 631047315 /nfs/dbraw/zinc/04/73/15/631047315.db2.gz USWOMTFJZNUXLB-JGVFFNPUSA-N 1 1 174.244 -1.055 20 0 AAADMO C[C@H](O)C[NH2+][C@H]1CNCCOC1 925613305 631047533 /nfs/dbraw/zinc/04/75/33/631047533.db2.gz XWMXGKDGHJEMMI-YUMQZZPRSA-N 1 1 174.244 -1.055 20 0 AAADMO OCC[NH2+][C@H]1CNCCOC1 925612441 631047608 /nfs/dbraw/zinc/04/76/08/631047608.db2.gz RPISEQAGMALCFG-ZETCQYMHSA-N 1 1 160.217 -1.443 20 0 AAADMO OCC[NH2+][C@@H]1CNCCOC1 925612404 631047715 /nfs/dbraw/zinc/04/77/15/631047715.db2.gz RPISEQAGMALCFG-SSDOTTSWSA-N 1 1 160.217 -1.443 20 0 AAADMO C[C@@H](O)C[NH2+][C@@H]1CNCCOC1 925613302 631047990 /nfs/dbraw/zinc/04/79/90/631047990.db2.gz XWMXGKDGHJEMMI-HTQZYQBOSA-N 1 1 174.244 -1.055 20 0 AAADMO C[C@H](CO)[NH2+][C@@H]1CNCCOC1 925613892 631048437 /nfs/dbraw/zinc/04/84/37/631048437.db2.gz USWOMTFJZNUXLB-HTQZYQBOSA-N 1 1 174.244 -1.055 20 0 AAADMO C[NH+](C)CC(=O)N1CCOCN1 928951213 631078007 /nfs/dbraw/zinc/07/80/07/631078007.db2.gz HPNADSXXZUNOPG-UHFFFAOYSA-N 1 1 173.216 -1.131 20 0 AAADMO C[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1CC(=O)N1 928554495 631073547 /nfs/dbraw/zinc/07/35/47/631073547.db2.gz PWFGODXKIOKTKQ-RQJHMYQMSA-N 1 1 197.238 -1.305 20 0 AAADMO CC(=O)NCC(=O)NC[C@H]1CC[N@@H+]1C 928573176 631073926 /nfs/dbraw/zinc/07/39/26/631073926.db2.gz MFNQFELYFBCPJC-MRVPVSSYSA-N 1 1 199.254 -1.057 20 0 AAADMO C[N@H+]1CC[C@H]1CNC(=O)[C@H]1CC(=O)N1 928554491 631074214 /nfs/dbraw/zinc/07/42/14/631074214.db2.gz PWFGODXKIOKTKQ-NKWVEPMBSA-N 1 1 197.238 -1.305 20 0 AAADMO CC(=O)NCC(=O)NC[C@@H]1CC[N@@H+]1C 928573177 631075098 /nfs/dbraw/zinc/07/50/98/631075098.db2.gz MFNQFELYFBCPJC-QMMMGPOBSA-N 1 1 199.254 -1.057 20 0 AAADMO C[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CC(=O)N1 928554494 631075315 /nfs/dbraw/zinc/07/53/15/631075315.db2.gz PWFGODXKIOKTKQ-RNFRBKRXSA-N 1 1 197.238 -1.305 20 0 AAADMO C[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CC(=O)N1 928554490 631076251 /nfs/dbraw/zinc/07/62/51/631076251.db2.gz PWFGODXKIOKTKQ-BQBZGAKWSA-N 1 1 197.238 -1.305 20 0 AAADMO C[C@H](O)[C@@H](O)C[N@@H+](C)CCO 929243827 631085214 /nfs/dbraw/zinc/08/52/14/631085214.db2.gz HZMANVMECFKZRB-BQBZGAKWSA-N 1 1 163.217 -1.348 20 0 AAADMO C[C@@H](O)[C@H](O)C[N@@H+](C)CCO 929243837 631085784 /nfs/dbraw/zinc/08/57/84/631085784.db2.gz HZMANVMECFKZRB-RNFRBKRXSA-N 1 1 163.217 -1.348 20 0 AAADMO C[C@@H](O)[C@@H](O)C[N@@H+](C)CCO 929243838 631086152 /nfs/dbraw/zinc/08/61/52/631086152.db2.gz HZMANVMECFKZRB-RQJHMYQMSA-N 1 1 163.217 -1.348 20 0 AAADMO C[C@H](O)[C@H](O)C[N@@H+](C)CCO 929243836 631087263 /nfs/dbraw/zinc/08/72/63/631087263.db2.gz HZMANVMECFKZRB-NKWVEPMBSA-N 1 1 163.217 -1.348 20 0 AAADMO CNC(=O)C[N@H+](C)C[C@@H](O)[C@@H](C)O 929259416 631088310 /nfs/dbraw/zinc/08/83/10/631088310.db2.gz XSKYSJOGTMYWLG-RNFRBKRXSA-N 1 1 190.243 -1.594 20 0 AAADMO CNC(=O)C[N@@H+](C)C[C@@H](O)[C@@H](C)O 929259416 631088313 /nfs/dbraw/zinc/08/83/13/631088313.db2.gz XSKYSJOGTMYWLG-RNFRBKRXSA-N 1 1 190.243 -1.594 20 0 AAADMO CNC(=O)C[N@H+](C)C[C@@H](O)[C@H](C)O 929259415 631089004 /nfs/dbraw/zinc/08/90/04/631089004.db2.gz XSKYSJOGTMYWLG-NKWVEPMBSA-N 1 1 190.243 -1.594 20 0 AAADMO CNC(=O)C[N@@H+](C)C[C@@H](O)[C@H](C)O 929259415 631089007 /nfs/dbraw/zinc/08/90/07/631089007.db2.gz XSKYSJOGTMYWLG-NKWVEPMBSA-N 1 1 190.243 -1.594 20 0 AAADMO CNC(=O)C[N@H+](C)C[C@H](O)[C@@H](C)O 929259417 631089492 /nfs/dbraw/zinc/08/94/92/631089492.db2.gz XSKYSJOGTMYWLG-RQJHMYQMSA-N 1 1 190.243 -1.594 20 0 AAADMO CNC(=O)C[N@@H+](C)C[C@H](O)[C@@H](C)O 929259417 631089494 /nfs/dbraw/zinc/08/94/94/631089494.db2.gz XSKYSJOGTMYWLG-RQJHMYQMSA-N 1 1 190.243 -1.594 20 0 AAADMO CNC(=O)C[N@H+](C)C[C@H](O)[C@H](C)O 929259414 631090201 /nfs/dbraw/zinc/09/02/01/631090201.db2.gz XSKYSJOGTMYWLG-BQBZGAKWSA-N 1 1 190.243 -1.594 20 0 AAADMO CNC(=O)C[N@@H+](C)C[C@H](O)[C@H](C)O 929259414 631090204 /nfs/dbraw/zinc/09/02/04/631090204.db2.gz XSKYSJOGTMYWLG-BQBZGAKWSA-N 1 1 190.243 -1.594 20 0 AAADMO C[C@@H](O)[C@H](O)C[N@H+]1CC[C@H](O)C1 929519764 631096377 /nfs/dbraw/zinc/09/63/77/631096377.db2.gz GKBSDOXNNVJDND-GJMOJQLCSA-N 1 1 175.228 -1.205 20 0 AAADMO C[C@H](O)[C@@H](O)C[N@H+]1CC[C@H](O)C1 929519763 631096552 /nfs/dbraw/zinc/09/65/52/631096552.db2.gz GKBSDOXNNVJDND-FXQIFTODSA-N 1 1 175.228 -1.205 20 0 AAADMO C[C@@H](O)[C@@H](O)C[N@H+]1CC[C@H](O)C1 929519762 631097739 /nfs/dbraw/zinc/09/77/39/631097739.db2.gz GKBSDOXNNVJDND-CSMHCCOUSA-N 1 1 175.228 -1.205 20 0 AAADMO C[C@H](O)[C@H](O)C[N@H+]1CC[C@H](O)C1 929519761 631098312 /nfs/dbraw/zinc/09/83/12/631098312.db2.gz GKBSDOXNNVJDND-BIIVOSGPSA-N 1 1 175.228 -1.205 20 0 AAADMO CC[C@H](CO)[N@H+]1C[C@H](O)[C@H](O)C1 929773592 631100845 /nfs/dbraw/zinc/10/08/45/631100845.db2.gz ZWZLLDYIEVTOMX-PRJMDXOYSA-N 1 1 175.228 -1.205 20 0 AAADMO CC[C@@H](CO)[N@H+]1C[C@H](O)[C@H](O)C1 929773591 631101365 /nfs/dbraw/zinc/10/13/65/631101365.db2.gz ZWZLLDYIEVTOMX-BIIVOSGPSA-N 1 1 175.228 -1.205 20 0 AAADMO C[C@H]1C[C@H](O)C[N@H+]1C[C@H](O)CO 930124141 631106669 /nfs/dbraw/zinc/10/66/69/631106669.db2.gz FMFRRNPVLARYSI-FXQIFTODSA-N 1 1 175.228 -1.205 20 0 AAADMO C[C@H]1C[N@@H+](C[C@H](O)CO)C[C@H]1O 930164732 631106896 /nfs/dbraw/zinc/10/68/96/631106896.db2.gz ZYPHTFDUOFSDJM-BIIVOSGPSA-N 1 1 175.228 -1.348 20 0 AAADMO C[C@H]1C[C@@H](O)C[N@H+]1C[C@H](O)CO 930124142 631107153 /nfs/dbraw/zinc/10/71/53/631107153.db2.gz FMFRRNPVLARYSI-RNJXMRFFSA-N 1 1 175.228 -1.205 20 0 AAADMO C[C@H]1C[N@@H+](C[C@H](O)CO)C[C@@H]1O 930164734 631107839 /nfs/dbraw/zinc/10/78/39/631107839.db2.gz ZYPHTFDUOFSDJM-FXQIFTODSA-N 1 1 175.228 -1.348 20 0 AAADMO C[C@H](O)[C@@H](O)C[N@@H+](C)CCC(N)=O 930470229 631110684 /nfs/dbraw/zinc/11/06/84/631110684.db2.gz DCANQMIFGKJZGM-BQBZGAKWSA-N 1 1 190.243 -1.465 20 0 AAADMO C[C@H](O)[C@H](O)C[N@@H+](C)CCC(N)=O 930470230 631110868 /nfs/dbraw/zinc/11/08/68/631110868.db2.gz DCANQMIFGKJZGM-NKWVEPMBSA-N 1 1 190.243 -1.465 20 0 AAADMO C[N@@H+](C[C@H](O)CO)C1(CO)CC1 930464254 631111180 /nfs/dbraw/zinc/11/11/80/631111180.db2.gz NJYCYHDEVYUOFA-ZETCQYMHSA-N 1 1 175.228 -1.204 20 0 AAADMO C[C@@H](O)[C@H](O)C[N@@H+](C)CCC(N)=O 930470231 631111902 /nfs/dbraw/zinc/11/19/02/631111902.db2.gz DCANQMIFGKJZGM-RNFRBKRXSA-N 1 1 190.243 -1.465 20 0 AAADMO C[C@@H](O)[C@@H](O)C[N@@H+](C)CCC(N)=O 930470232 631112416 /nfs/dbraw/zinc/11/24/16/631112416.db2.gz DCANQMIFGKJZGM-RQJHMYQMSA-N 1 1 190.243 -1.465 20 0 AAADMO CON1CC[NH+](C[C@H](O)CO)CC1 930661827 631113776 /nfs/dbraw/zinc/11/37/76/631113776.db2.gz NPRYZXQYYZSRME-QMMMGPOBSA-N 1 1 190.243 -1.481 20 0 AAADMO CC(=O)NCC[N@H+](C)C[C@H](O)CO 930820579 631116462 /nfs/dbraw/zinc/11/64/62/631116462.db2.gz TVQIMIPUIIYRJM-QMMMGPOBSA-N 1 1 190.243 -1.593 20 0 AAADMO C[C@H](O)[C@@H](O)C[N@H+]1CC[C@@H]1CO 934010577 631142656 /nfs/dbraw/zinc/14/26/56/631142656.db2.gz DQZFNSWUUPLDNT-RNJXMRFFSA-N 1 1 175.228 -1.205 20 0 AAADMO C[C@H](O)[C@H](O)C[N@H+]1CC[C@H]1CO 934010560 631142954 /nfs/dbraw/zinc/14/29/54/631142954.db2.gz DQZFNSWUUPLDNT-BIIVOSGPSA-N 1 1 175.228 -1.205 20 0 AAADMO C[C@H](O)[C@@H](O)C[N@H+]1CC[C@H]1CO 934010574 631143118 /nfs/dbraw/zinc/14/31/18/631143118.db2.gz DQZFNSWUUPLDNT-FXQIFTODSA-N 1 1 175.228 -1.205 20 0 AAADMO C[C@H](O)[C@H](O)C[N@H+]1CC[C@@H]1CO 934010578 631144028 /nfs/dbraw/zinc/14/40/28/631144028.db2.gz DQZFNSWUUPLDNT-XLPZGREQSA-N 1 1 175.228 -1.205 20 0 AAADMO C[C@H](CO)[N@@H+](C)C[C@H](O)CO 158896583 631154044 /nfs/dbraw/zinc/15/40/44/631154044.db2.gz LKWKQXHTRKYIKK-RQJHMYQMSA-N 1 1 163.217 -1.348 20 0 AAADMO CC(=O)N[C@H]1[C@@H]2C[N@@H+](CC(N)=O)C[C@@H]21 957993084 631162063 /nfs/dbraw/zinc/16/20/63/631162063.db2.gz UHJVGNIGEAPILN-QMSLJYSESA-N 1 1 197.238 -1.462 20 0 AAADMO CC(=O)N[C@H]1[C@@H]2C[N@H+](CC(N)=O)C[C@@H]21 957993084 631162064 /nfs/dbraw/zinc/16/20/64/631162064.db2.gz UHJVGNIGEAPILN-QMSLJYSESA-N 1 1 197.238 -1.462 20 0 AAADMO CC[N@@H+]1C[C@H]2[C@H](NC(=O)C(N)=O)[C@H]2C1 961658487 631166935 /nfs/dbraw/zinc/16/69/35/631166935.db2.gz NDQJWXVBUOYSEN-ZMONIFLSSA-N 1 1 197.238 -1.462 20 0 AAADMO C[C@H](O)CN1CC[NH+](CCO)CC1 37694133 1224166529 /nfs/dbraw/zinc/16/65/29/1224166529.db2.gz ULZLOOBMQDXOIJ-VIFPVBQESA-N 1 1 188.271 -1.023 20 0 AAADMO C[NH+](C)C[C@H](O)CNCCC(N)=O 37891651 1224168296 /nfs/dbraw/zinc/16/82/96/1224168296.db2.gz SXUWISCJZGPXRH-SSDOTTSWSA-N 1 1 189.259 -1.626 20 0 AAADMO C[NH+](C)C[C@@H](O)CNCCC(N)=O 37891652 1224168362 /nfs/dbraw/zinc/16/83/62/1224168362.db2.gz SXUWISCJZGPXRH-ZETCQYMHSA-N 1 1 189.259 -1.626 20 0 AAADMO COC[C@H]([NH3+])C(=O)NCc1cnc[nH]1 88004798 1224181461 /nfs/dbraw/zinc/18/14/61/1224181461.db2.gz UFWIOQDWRUOZOZ-ZETCQYMHSA-N 1 1 198.226 -1.000 20 0 AAADMO OC[C@@H](O)CN1C[C@H]2C[NH2+]C[C@@H]2C1 122361913 1224182654 /nfs/dbraw/zinc/18/26/54/1224182654.db2.gz SNMNZAWWQVMYPQ-HLTSFMKQSA-N 1 1 186.255 -1.509 20 0 AAADMO OC[C@@H](O)CN1C[C@@H]2C[NH2+]C[C@H]2C1 122361747 1224182660 /nfs/dbraw/zinc/18/26/60/1224182660.db2.gz SNMNZAWWQVMYPQ-CIUDSAMLSA-N 1 1 186.255 -1.509 20 0 AAADMO C[C@H](CO)[N@@H+](C)CC(N)=O 158881050 1224190869 /nfs/dbraw/zinc/19/08/69/1224190869.db2.gz UOAGHQHHSXFHBJ-RXMQYKEDSA-N 1 1 146.190 -1.216 20 0 AAADMO C[C@@H](O)C[N@@H+]1CCO[C@H](C(N)=O)C1 168264007 1224200614 /nfs/dbraw/zinc/20/06/14/1224200614.db2.gz DNPAKNBVXMUZPM-RQJHMYQMSA-N 1 1 188.227 -1.447 20 0 AAADMO C[C@@H](O)C[N@H+]1CCO[C@H](C(N)=O)C1 168264007 1224200621 /nfs/dbraw/zinc/20/06/21/1224200621.db2.gz DNPAKNBVXMUZPM-RQJHMYQMSA-N 1 1 188.227 -1.447 20 0 AAADMO C[C@H](O)C[N@@H+]1CCO[C@H](C(N)=O)C1 168264108 1224201372 /nfs/dbraw/zinc/20/13/72/1224201372.db2.gz DNPAKNBVXMUZPM-BQBZGAKWSA-N 1 1 188.227 -1.447 20 0 AAADMO C[C@H](O)C[N@H+]1CCO[C@H](C(N)=O)C1 168264108 1224201375 /nfs/dbraw/zinc/20/13/75/1224201375.db2.gz DNPAKNBVXMUZPM-BQBZGAKWSA-N 1 1 188.227 -1.447 20 0 AAADMO CNC(=O)CC[N@@H+](C)[C@@H](C)C(N)=O 219370049 1224221379 /nfs/dbraw/zinc/22/13/79/1224221379.db2.gz XZOFRSVDGHURFI-LURJTMIESA-N 1 1 187.243 -1.072 20 0 AAADMO CNC(=O)CC[N@@H+](C)[C@H](C)C(N)=O 219370113 1224222031 /nfs/dbraw/zinc/22/20/31/1224222031.db2.gz XZOFRSVDGHURFI-ZCFIWIBFSA-N 1 1 187.243 -1.072 20 0 AAADMO CO[C@@H](C[NH3+])C(=O)NCc1cnc[nH]1 227388358 1224226873 /nfs/dbraw/zinc/22/68/73/1224226873.db2.gz XSLJIIHIPCTBFH-ZETCQYMHSA-N 1 1 198.226 -1.000 20 0 AAADMO O[C@H]1C[N@@H+](CCc2cn[nH]c2)C[C@H]1O 306165683 1224244195 /nfs/dbraw/zinc/24/41/95/1224244195.db2.gz CRMWQBKLZNFJAQ-DTORHVGOSA-N 1 1 197.238 -1.010 20 0 AAADMO O[C@H]1C[N@@H+](CCn2cncn2)C[C@H]1O 306163422 1224244428 /nfs/dbraw/zinc/24/44/28/1224244428.db2.gz XLWINNXUVBSPJT-OCAPTIKFSA-N 1 1 198.226 -1.685 20 0 AAADMO NC(=O)C[N@@H+]1C[C@@H]2[C@@H](CO)[C@@H]2C1 306187614 1224245481 /nfs/dbraw/zinc/24/54/81/1224245481.db2.gz TXRCPVLDEZMLFT-ZMONIFLSSA-N 1 1 170.212 -1.358 20 0 AAADMO C[C@@H]([NH3+])CNC(=O)[C@H]1CNCCO1 306325902 1224254748 /nfs/dbraw/zinc/25/47/48/1224254748.db2.gz OTZIPYAYGWNFOJ-RNFRBKRXSA-N 1 1 187.243 -1.562 20 0 AAADMO CN(Cc1nnc[nH]1)[C@@H]1C[NH2+]C[C@H]1O 306327699 1224254860 /nfs/dbraw/zinc/25/48/60/1224254860.db2.gz NCSNBIDLXAPIRD-RNFRBKRXSA-N 1 1 197.242 -1.431 20 0 AAADMO C[C@H]([NH3+])CNC(=O)[C@H]1CNCCO1 306325901 1224255027 /nfs/dbraw/zinc/25/50/27/1224255027.db2.gz OTZIPYAYGWNFOJ-NKWVEPMBSA-N 1 1 187.243 -1.562 20 0 AAADMO NC(=O)C[N@@H+]1CC[C@@H](CO)[C@H](O)C1 306570689 1224266737 /nfs/dbraw/zinc/26/67/37/1224266737.db2.gz NJFDBPWNVMYJCE-NKWVEPMBSA-N 1 1 188.227 -1.853 20 0 AAADMO NC(=O)C[N@H+]1CC[C@@H](CO)[C@H](O)C1 306570689 1224266743 /nfs/dbraw/zinc/26/67/43/1224266743.db2.gz NJFDBPWNVMYJCE-NKWVEPMBSA-N 1 1 188.227 -1.853 20 0 AAADMO NC(=O)C[N@@H+]1CC[C@H](CO)[C@H](O)C1 306570690 1224266764 /nfs/dbraw/zinc/26/67/64/1224266764.db2.gz NJFDBPWNVMYJCE-RNFRBKRXSA-N 1 1 188.227 -1.853 20 0 AAADMO NC(=O)C[N@H+]1CC[C@H](CO)[C@H](O)C1 306570690 1224266772 /nfs/dbraw/zinc/26/67/72/1224266772.db2.gz NJFDBPWNVMYJCE-RNFRBKRXSA-N 1 1 188.227 -1.853 20 0 AAADMO NC(=O)C[N@@H+]1CC[C@H](CO)[C@@H](O)C1 306570691 1224266943 /nfs/dbraw/zinc/26/69/43/1224266943.db2.gz NJFDBPWNVMYJCE-RQJHMYQMSA-N 1 1 188.227 -1.853 20 0 AAADMO NC(=O)C[N@H+]1CC[C@H](CO)[C@@H](O)C1 306570691 1224266955 /nfs/dbraw/zinc/26/69/55/1224266955.db2.gz NJFDBPWNVMYJCE-RQJHMYQMSA-N 1 1 188.227 -1.853 20 0 AAADMO NC(=O)C[N@@H+]1CC[C@@H](CO)[C@@H](O)C1 306570688 1224266973 /nfs/dbraw/zinc/26/69/73/1224266973.db2.gz NJFDBPWNVMYJCE-BQBZGAKWSA-N 1 1 188.227 -1.853 20 0 AAADMO NC(=O)C[N@H+]1CC[C@@H](CO)[C@@H](O)C1 306570688 1224266981 /nfs/dbraw/zinc/26/69/81/1224266981.db2.gz NJFDBPWNVMYJCE-BQBZGAKWSA-N 1 1 188.227 -1.853 20 0 AAADMO C[N@H+]1CC[C@@](O)(CNC(=O)CO)C1 306627520 1224269467 /nfs/dbraw/zinc/26/94/67/1224269467.db2.gz ITYUOWBRLXQTEO-MRVPVSSYSA-N 1 1 188.227 -1.839 20 0 AAADMO C[N@H+]1CC[C@](O)(CNC(=O)CO)C1 306627523 1224269752 /nfs/dbraw/zinc/26/97/52/1224269752.db2.gz ITYUOWBRLXQTEO-QMMMGPOBSA-N 1 1 188.227 -1.839 20 0 AAADMO OCC[N@H+]1CC[C@@H](O)[C@@H](CO)C1 306661786 1224271086 /nfs/dbraw/zinc/27/10/86/1224271086.db2.gz SGNQANHYTBJZCQ-HTQZYQBOSA-N 1 1 175.228 -1.346 20 0 AAADMO OCC[N@H+]1CC[C@H](O)[C@@H](CO)C1 306661788 1224271247 /nfs/dbraw/zinc/27/12/47/1224271247.db2.gz SGNQANHYTBJZCQ-SFYZADRCSA-N 1 1 175.228 -1.346 20 0 AAADMO OCC[N@H+]1CC[C@@H](O)[C@H](CO)C1 306661787 1224271508 /nfs/dbraw/zinc/27/15/08/1224271508.db2.gz SGNQANHYTBJZCQ-JGVFFNPUSA-N 1 1 175.228 -1.346 20 0 AAADMO OCC[N@H+]1CC[C@H](O)[C@H](CO)C1 306661789 1224271755 /nfs/dbraw/zinc/27/17/55/1224271755.db2.gz SGNQANHYTBJZCQ-YUMQZZPRSA-N 1 1 175.228 -1.346 20 0 AAADMO C[C@H](C(N)=O)[N@H+]1C[C@@H](O)C[C@H]1CO 307112578 1224275937 /nfs/dbraw/zinc/27/59/37/1224275937.db2.gz MEOICSAEVGNOAN-VQVTYTSYSA-N 1 1 188.227 -1.712 20 0 AAADMO C[C@@H](C(N)=O)[N@H+]1C[C@@H](O)C[C@H]1CO 307112577 1224276321 /nfs/dbraw/zinc/27/63/21/1224276321.db2.gz MEOICSAEVGNOAN-ACZMJKKPSA-N 1 1 188.227 -1.712 20 0 AAADMO [NH3+][C@@H]1CCN(C(=O)[C@H]2CNCCO2)C1 307188590 1224280624 /nfs/dbraw/zinc/28/06/24/1224280624.db2.gz XGJCDRJWEYOXER-HTQZYQBOSA-N 1 1 199.254 -1.466 20 0 AAADMO [NH3+][C@H]1CCN(C(=O)[C@H]2CNCCO2)C1 307521905 1224286729 /nfs/dbraw/zinc/28/67/29/1224286729.db2.gz XGJCDRJWEYOXER-JGVFFNPUSA-N 1 1 199.254 -1.466 20 0 AAADMO COC[C@H](N)C(=O)N[C@@H](C)C[NH3+] 308202060 1224296811 /nfs/dbraw/zinc/29/68/11/1224296811.db2.gz ZDWULLAAUYDKQW-WDSKDSINSA-N 1 1 175.232 -1.577 20 0 AAADMO C[N@H+](CC(N)=O)[C@@]1(CO)CCOC1 308357993 1224299104 /nfs/dbraw/zinc/29/91/04/1224299104.db2.gz LFUKXGVIGILCSV-MRVPVSSYSA-N 1 1 188.227 -1.445 20 0 AAADMO C[N@@H+](CC(N)=O)[C@@]1(CO)CCOC1 308357993 1224299113 /nfs/dbraw/zinc/29/91/13/1224299113.db2.gz LFUKXGVIGILCSV-MRVPVSSYSA-N 1 1 188.227 -1.445 20 0 AAADMO C[N@H+](CCn1cncn1)CC(N)=O 308371855 1224299689 /nfs/dbraw/zinc/29/96/89/1224299689.db2.gz QOHMWHLFHNRSDW-UHFFFAOYSA-N 1 1 183.215 -1.305 20 0 AAADMO C[N@@H+](CCn1cncn1)CC(N)=O 308371855 1224299696 /nfs/dbraw/zinc/29/96/96/1224299696.db2.gz QOHMWHLFHNRSDW-UHFFFAOYSA-N 1 1 183.215 -1.305 20 0 AAADMO C[C@H](O)CN(C)C[C@@H](O)C[NH3+] 378930044 1224305592 /nfs/dbraw/zinc/30/55/92/1224305592.db2.gz WATIISHNHPWSSP-BQBZGAKWSA-N 1 1 162.233 -1.381 20 0 AAADMO C[C@H](O)CN(C)C[C@H](O)C[NH3+] 378930052 1224305993 /nfs/dbraw/zinc/30/59/93/1224305993.db2.gz WATIISHNHPWSSP-NKWVEPMBSA-N 1 1 162.233 -1.381 20 0 AAADMO COC[C@H](N)C(=O)NC[C@@H](C)[NH3+] 379374057 1224309537 /nfs/dbraw/zinc/30/95/37/1224309537.db2.gz MHUHLMVLUOVMJE-RITPCOANSA-N 1 1 175.232 -1.577 20 0 AAADMO COC[C@H](N)C(=O)NC[C@H](C)[NH3+] 379374058 1224309844 /nfs/dbraw/zinc/30/98/44/1224309844.db2.gz MHUHLMVLUOVMJE-WDSKDSINSA-N 1 1 175.232 -1.577 20 0 AAADMO C[NH+](C)CC(=O)NC1(C(N)=O)CC1 379392586 1224311463 /nfs/dbraw/zinc/31/14/63/1224311463.db2.gz SCLKFHJOFMOINZ-UHFFFAOYSA-N 1 1 185.227 -1.318 20 0 AAADMO CN(C)CC(=O)NCC1C[NH2+]C1 397763917 1224337868 /nfs/dbraw/zinc/33/78/68/1224337868.db2.gz XMDKNGHTFRQSJB-UHFFFAOYSA-N 1 1 171.244 -1.116 20 0 AAADMO OC[C@@H](O)C[N@H+]1C[C@H]2C[C@@]2(CO)C1 1119841088 1224366101 /nfs/dbraw/zinc/36/61/01/1224366101.db2.gz RPHSNLZXPTYSOV-VGMNWLOBSA-N 1 1 187.239 -1.346 20 0 AAADMO OC[C@@H](O)C[N@@H+]1CC[C@@](F)(CO)C1 1119778453 1224366511 /nfs/dbraw/zinc/36/65/11/1224366511.db2.gz RAFMUHRCGQMVQR-YUMQZZPRSA-N 1 1 193.218 -1.254 20 0 AAADMO OC[C@@H](O)C[N@H+]1CC[C@@](F)(CO)C1 1119778453 1224366520 /nfs/dbraw/zinc/36/65/20/1224366520.db2.gz RAFMUHRCGQMVQR-YUMQZZPRSA-N 1 1 193.218 -1.254 20 0 AAADMO OC[C@@H](O)C[N@H+]1C[C@@H]2C[C@]2(CO)C1 1119841089 1224366601 /nfs/dbraw/zinc/36/66/01/1224366601.db2.gz RPHSNLZXPTYSOV-XHNCKOQMSA-N 1 1 187.239 -1.346 20 0 AAADMO OC[C@@H](O)C[N@@H+]1CC[C@](F)(CO)C1 1119778452 1224366985 /nfs/dbraw/zinc/36/69/85/1224366985.db2.gz RAFMUHRCGQMVQR-JGVFFNPUSA-N 1 1 193.218 -1.254 20 0 AAADMO OC[C@@H](O)C[N@H+]1CC[C@](F)(CO)C1 1119778452 1224366992 /nfs/dbraw/zinc/36/69/92/1224366992.db2.gz RAFMUHRCGQMVQR-JGVFFNPUSA-N 1 1 193.218 -1.254 20 0 AAADMO NC(=O)NCC[N@H+]1CC[C@@H](O)C1 1329232822 1224443843 /nfs/dbraw/zinc/44/38/43/1224443843.db2.gz YKWQGRZRAWPBKV-ZCFIWIBFSA-N 1 1 173.216 -1.279 20 0 AAADMO [NH3+][C@H]1C[C@H](NC(=O)[C@@H]2CNCCO2)C1 1346408153 1224465654 /nfs/dbraw/zinc/46/56/54/1224465654.db2.gz RLDAUGGAFSIOJG-FXQIFTODSA-N 1 1 199.254 -1.419 20 0 AAADMO CC(=O)NC[C@@H](C)[N@H+](C)CC(N)=O 1570691102 1224490698 /nfs/dbraw/zinc/49/06/98/1224490698.db2.gz NQAQPFLUFBCQJO-ZCFIWIBFSA-N 1 1 187.243 -1.072 20 0 AAADMO CC(=O)NC[C@@H](C)[N@@H+](C)CC(N)=O 1570691102 1224490701 /nfs/dbraw/zinc/49/07/01/1224490701.db2.gz NQAQPFLUFBCQJO-ZCFIWIBFSA-N 1 1 187.243 -1.072 20 0 AAADMO CC(=O)NC[C@H](C)[N@H+](C)CC(N)=O 1570691101 1224490845 /nfs/dbraw/zinc/49/08/45/1224490845.db2.gz NQAQPFLUFBCQJO-LURJTMIESA-N 1 1 187.243 -1.072 20 0 AAADMO CC(=O)NC[C@H](C)[N@@H+](C)CC(N)=O 1570691101 1224490849 /nfs/dbraw/zinc/49/08/49/1224490849.db2.gz NQAQPFLUFBCQJO-LURJTMIESA-N 1 1 187.243 -1.072 20 0 AAADMO Cc1cc(CNC(=O)[C@@H]([NH3+])CO)n[nH]1 1574136428 1224492588 /nfs/dbraw/zinc/49/25/88/1224492588.db2.gz ZVBSAMCTXRZPJN-ZETCQYMHSA-N 1 1 198.226 -1.346 20 0 AAADMO Cc1cc(CNC(=O)[C@H]([NH3+])CO)n[nH]1 1574136426 1224493029 /nfs/dbraw/zinc/49/30/29/1224493029.db2.gz ZVBSAMCTXRZPJN-SSDOTTSWSA-N 1 1 198.226 -1.346 20 0 AAADMO C[C@H]([NH3+])C(=O)NC[C@@H](O)c1cnc[nH]1 1574104625 1224493080 /nfs/dbraw/zinc/49/30/80/1224493080.db2.gz QYBNXDTYZYLDMF-CAHLUQPWSA-N 1 1 198.226 -1.094 20 0 AAADMO C[C@H]([NH3+])C(=O)NCc1n[nH]c(CO)n1 1574104603 1224493209 /nfs/dbraw/zinc/49/32/09/1224493209.db2.gz PFZRCKXRMODCGF-BYPYZUCNSA-N 1 1 199.214 -1.740 20 0 AAADMO C[C@H]([NH3+])C(=O)NC[C@H](O)c1cnc[nH]1 1574104626 1224493377 /nfs/dbraw/zinc/49/33/77/1224493377.db2.gz QYBNXDTYZYLDMF-FSPLSTOPSA-N 1 1 198.226 -1.094 20 0 AAADMO C[C@@H]([NH3+])CC(=O)N(C)c1nn[nH]n1 1579399455 1224494390 /nfs/dbraw/zinc/49/43/90/1224494390.db2.gz TUUPQBNAFVNHSG-SCSAIBSYSA-N 1 1 184.203 -1.100 20 0 AAADMO C[C@@H](C[NH3+])NC(=O)CCc1nn[nH]n1 1579397063 1224494588 /nfs/dbraw/zinc/49/45/88/1224494588.db2.gz FVGHEBYCGPMTSK-YFKPBYRVSA-N 1 1 198.230 -1.404 20 0 AAADMO C[C@@H](O)[C@H]([NH3+])C(=O)NCc1c[nH]nn1 1579419582 1224495542 /nfs/dbraw/zinc/49/55/42/1224495542.db2.gz AOUSEIWHHBTXIH-XINAWCOVSA-N 1 1 199.214 -1.871 20 0 AAADMO CN(C)C(=O)C[N@H+](C)CCO 41392306 537840277 /nfs/dbraw/zinc/84/02/77/537840277.db2.gz YUORZYVMTSFOQP-UHFFFAOYSA-N 1 1 160.217 -1.001 20 0 AAADMO CN(C)C(=O)C[N@@H+](C)CCO 41392306 537840280 /nfs/dbraw/zinc/84/02/80/537840280.db2.gz YUORZYVMTSFOQP-UHFFFAOYSA-N 1 1 160.217 -1.001 20 0 AAADMO CN(C)C(=O)C[N@@H+](C)CCC(N)=O 49932507 537859385 /nfs/dbraw/zinc/85/93/85/537859385.db2.gz AULNBINFBINCPH-UHFFFAOYSA-N 1 1 187.243 -1.118 20 0 AAADMO CCN1CCN([C@@H]2C[NH2+]C[C@H]2O)CC1 82524078 537883804 /nfs/dbraw/zinc/88/38/04/537883804.db2.gz ZJBIJKOPSFUZLW-NXEZZACHSA-N 1 1 199.298 -1.043 20 0 AAADMO N[C@H]1C[C@H](O)C[C@H]1[NH3+] 104646209 537953626 /nfs/dbraw/zinc/95/36/26/537953626.db2.gz FMBIQZAABNLKQQ-ZGQXEFDQSA-N 1 1 116.164 -1.204 20 0 AAADMO N[C@H]1C[C@@H](O)C[C@H]1[NH3+] 104646206 537954439 /nfs/dbraw/zinc/95/44/39/537954439.db2.gz FMBIQZAABNLKQQ-ZXFHETKHSA-N 1 1 116.164 -1.204 20 0 AAADMO C[N@@H+](CCO)CC(C)(CO)CO 149145618 538008072 /nfs/dbraw/zinc/00/80/72/538008072.db2.gz TTYORALHRWGRGV-UHFFFAOYSA-N 1 1 177.244 -1.099 20 0 AAADMO CC(=O)C[NH+]1C[C@H](O)[C@@H](O)C1 198019233 538182396 /nfs/dbraw/zinc/18/23/96/538182396.db2.gz BQXHEVUJEAXEDT-BQBZGAKWSA-N 1 1 159.185 -1.387 20 0 AAADMO CO[C@H]1C[N@@H+](CC(N)=O)C[C@H]1OC 234784188 538238242 /nfs/dbraw/zinc/23/82/42/538238242.db2.gz JUOLNIGLVWYAKZ-KNVOCYPGSA-N 1 1 188.227 -1.183 20 0 AAADMO CO[C@H]1C[N@H+](CC(N)=O)C[C@H]1OC 234784188 538238248 /nfs/dbraw/zinc/23/82/48/538238248.db2.gz JUOLNIGLVWYAKZ-KNVOCYPGSA-N 1 1 188.227 -1.183 20 0 AAADMO Cn1nnc(CN2CC[NH+](C)CC2)n1 306151123 538299262 /nfs/dbraw/zinc/29/92/62/538299262.db2.gz GSPHVZBQSSWMKY-UHFFFAOYSA-N 1 1 196.258 -1.043 20 0 AAADMO CNS(=O)(=O)NCC[NH+]1CCC1 379335099 538354591 /nfs/dbraw/zinc/35/45/91/538354591.db2.gz NXDXQQXKBNUOFS-UHFFFAOYSA-N 1 1 193.272 -1.254 20 0 AAADMO CCN(CC(N)=O)C(=O)C[NH+](C)C 379400155 538394209 /nfs/dbraw/zinc/39/42/09/538394209.db2.gz IDBGRYTXPUGXCW-UHFFFAOYSA-N 1 1 187.243 -1.118 20 0 AAADMO COCC[N@@H+](C)CCNC(=O)CO 379405808 538402272 /nfs/dbraw/zinc/40/22/72/538402272.db2.gz UXTTXXSAQYXBQI-UHFFFAOYSA-N 1 1 190.243 -1.327 20 0 AAADMO CN(C)C(=O)CNC(=O)C[NH+](C)C 379407413 538402559 /nfs/dbraw/zinc/40/25/59/538402559.db2.gz YQAHDNUZWKGJTD-UHFFFAOYSA-N 1 1 187.243 -1.248 20 0 AAADMO CC[N@@H+](CCC(=O)NC)CC(N)=O 388681994 538436102 /nfs/dbraw/zinc/43/61/02/538436102.db2.gz IXLPMCNPCIZVBB-UHFFFAOYSA-N 1 1 187.243 -1.070 20 0 AAADMO CC[N@@H+](CCOCCO)CC(N)=O 388716636 538436661 /nfs/dbraw/zinc/43/66/61/538436661.db2.gz QZNXVLAWEHLXTI-UHFFFAOYSA-N 1 1 190.243 -1.198 20 0 AAADMO NC(=O)C1([NH3+])COC1 87597519 541304122 /nfs/dbraw/zinc/30/41/22/541304122.db2.gz DEMGHQQCSFGXDZ-UHFFFAOYSA-N 1 1 116.120 -1.801 20 0 AAADMO OCC[N@H+]1C[C@@H](O)C[C@H]1CO 34368829 756962481 /nfs/dbraw/zinc/96/24/81/756962481.db2.gz FTFLZPBOFQEXKW-BQBZGAKWSA-N 1 1 161.201 -1.594 20 0 AAADMO OCCC[N@H+]1C[C@H](O)[C@H](O)C1 86331240 756978859 /nfs/dbraw/zinc/97/88/59/756978859.db2.gz BZUYNPKUZPVOST-KNVOCYPGSA-N 1 1 161.201 -1.594 20 0 AAADMO O=C1C[N@H+](C[C@H](O)CO)CCCN1 306201116 757059387 /nfs/dbraw/zinc/05/93/87/757059387.db2.gz NSNPEIBREOARHP-ZETCQYMHSA-N 1 1 188.227 -1.839 20 0 AAADMO O=C1C[N@@H+](C[C@H](O)CO)CCCN1 306201116 757059392 /nfs/dbraw/zinc/05/93/92/757059392.db2.gz NSNPEIBREOARHP-ZETCQYMHSA-N 1 1 188.227 -1.839 20 0 AAADMO C[C@H](C[NH3+])NC(=O)[C@H]1CNCCO1 306866587 757079352 /nfs/dbraw/zinc/07/93/52/757079352.db2.gz OCTIJLBVRTVDTP-RNFRBKRXSA-N 1 1 187.243 -1.562 20 0 AAADMO NC(=O)C1([NH2+]CC2OCCO2)CC1 306868639 757080714 /nfs/dbraw/zinc/08/07/14/757080714.db2.gz RMFLXWBUYIAQMQ-UHFFFAOYSA-N 1 1 186.211 -1.033 20 0 AAADMO C[C@H](O)C[N@@H+]1CCO[C@@H](C(N)=O)C1 307234354 757087063 /nfs/dbraw/zinc/08/70/63/757087063.db2.gz DNPAKNBVXMUZPM-NKWVEPMBSA-N 1 1 188.227 -1.447 20 0 AAADMO C[C@H](O)C[N@H+]1CCO[C@@H](C(N)=O)C1 307234354 757087073 /nfs/dbraw/zinc/08/70/73/757087073.db2.gz DNPAKNBVXMUZPM-NKWVEPMBSA-N 1 1 188.227 -1.447 20 0 AAADMO C[C@@H](O)C[N@@H+]1CCO[C@@H](C(N)=O)C1 307234355 757088202 /nfs/dbraw/zinc/08/82/02/757088202.db2.gz DNPAKNBVXMUZPM-RNFRBKRXSA-N 1 1 188.227 -1.447 20 0 AAADMO C[C@@H](O)C[N@H+]1CCO[C@@H](C(N)=O)C1 307234355 757088203 /nfs/dbraw/zinc/08/82/03/757088203.db2.gz DNPAKNBVXMUZPM-RNFRBKRXSA-N 1 1 188.227 -1.447 20 0 AAADMO C[C@H](C[NH3+])NC(=O)[C@@H]1CNCCO1 307409858 757090564 /nfs/dbraw/zinc/09/05/64/757090564.db2.gz OCTIJLBVRTVDTP-RQJHMYQMSA-N 1 1 187.243 -1.562 20 0 AAADMO C[C@H](C(N)=O)[N@H+]1C[C@H](O)C[C@H]1CO 307679307 757096149 /nfs/dbraw/zinc/09/61/49/757096149.db2.gz MEOICSAEVGNOAN-DSYKOEDSSA-N 1 1 188.227 -1.712 20 0 AAADMO C[C@@H](C(N)=O)[N@H+]1C[C@H](O)C[C@H]1CO 307679309 757096921 /nfs/dbraw/zinc/09/69/21/757096921.db2.gz MEOICSAEVGNOAN-LYFYHCNISA-N 1 1 188.227 -1.712 20 0 AAADMO NC(=O)C[N@@H+]1C[C@H]2C[C@@]2(CO)C1 307703401 757098015 /nfs/dbraw/zinc/09/80/15/757098015.db2.gz VNTSFSKJWLTSKE-SVRRBLITSA-N 1 1 170.212 -1.214 20 0 AAADMO NC(=O)C[N@H+]1C[C@H]2C[C@@]2(CO)C1 307703401 757098030 /nfs/dbraw/zinc/09/80/30/757098030.db2.gz VNTSFSKJWLTSKE-SVRRBLITSA-N 1 1 170.212 -1.214 20 0 AAADMO NC(=O)C[N@@H+]1C[C@@H]2C[C@]2(CO)C1 307703400 757098313 /nfs/dbraw/zinc/09/83/13/757098313.db2.gz VNTSFSKJWLTSKE-POYBYMJQSA-N 1 1 170.212 -1.214 20 0 AAADMO NC(=O)C[N@H+]1C[C@@H]2C[C@]2(CO)C1 307703400 757098339 /nfs/dbraw/zinc/09/83/39/757098339.db2.gz VNTSFSKJWLTSKE-POYBYMJQSA-N 1 1 170.212 -1.214 20 0 AAADMO CNC(=O)C[N@H+](C)CCO 41392304 571985666 /nfs/dbraw/zinc/98/56/66/571985666.db2.gz BYVLVPSDYOLKOX-UHFFFAOYSA-N 1 1 146.190 -1.344 20 0 AAADMO CNC(=O)C[N@@H+](C)CCO 41392304 571985667 /nfs/dbraw/zinc/98/56/67/571985667.db2.gz BYVLVPSDYOLKOX-UHFFFAOYSA-N 1 1 146.190 -1.344 20 0 AAADMO C[N@H+]1CC[C@H](C(=O)NCCC(N)=O)C1 1116158976 757586817 /nfs/dbraw/zinc/58/68/17/757586817.db2.gz QKRFSEFAZOQIDO-ZETCQYMHSA-N 1 1 199.254 -1.070 20 0 AAADMO C[N@H+]1CC[C@@H](C(=O)NCCC(N)=O)C1 1116158974 757587558 /nfs/dbraw/zinc/58/75/58/757587558.db2.gz QKRFSEFAZOQIDO-SSDOTTSWSA-N 1 1 199.254 -1.070 20 0 AAADMO CNC(=O)CNC(=O)[C@H]1CC[N@@H+](C)C1 1116055487 757588928 /nfs/dbraw/zinc/58/89/28/757588928.db2.gz KJUUZWYUSNJREL-ZETCQYMHSA-N 1 1 199.254 -1.200 20 0 AAADMO CNC(=O)CNC(=O)[C@@H]1CC[N@@H+](C)C1 1116055484 757593197 /nfs/dbraw/zinc/59/31/97/757593197.db2.gz KJUUZWYUSNJREL-SSDOTTSWSA-N 1 1 199.254 -1.200 20 0 AAADMO O=C1NC(=O)N2CC[N@@H+](CCO)C[C@H]12 1116506077 757596123 /nfs/dbraw/zinc/59/61/23/757596123.db2.gz YVSBODPMEJWRGH-ZCFIWIBFSA-N 1 1 199.210 -1.785 20 0 AAADMO O=C1NC(=O)N2CC[N@H+](CCO)C[C@H]12 1116506077 757596175 /nfs/dbraw/zinc/59/61/75/757596175.db2.gz YVSBODPMEJWRGH-ZCFIWIBFSA-N 1 1 199.210 -1.785 20 0 AAADMO O=C1NC(=O)N2CC[N@@H+](CCO)C[C@@H]12 1116506076 757609528 /nfs/dbraw/zinc/60/95/28/757609528.db2.gz YVSBODPMEJWRGH-LURJTMIESA-N 1 1 199.210 -1.785 20 0 AAADMO O=C1NC(=O)N2CC[N@H+](CCO)C[C@@H]12 1116506076 757609551 /nfs/dbraw/zinc/60/95/51/757609551.db2.gz YVSBODPMEJWRGH-LURJTMIESA-N 1 1 199.210 -1.785 20 0 AAADMO CNC(=O)C(=O)NCC[NH+]1CC=CC1 1117047811 757620683 /nfs/dbraw/zinc/62/06/83/757620683.db2.gz WXYGOCIITDBCNT-UHFFFAOYSA-N 1 1 197.238 -1.280 20 0 AAADMO Cc1[nH+]ccn1CC(=O)NCC(N)=O 1117808191 757645997 /nfs/dbraw/zinc/64/59/97/757645997.db2.gz ACEPXLSQEQWEGH-UHFFFAOYSA-N 1 1 196.210 -1.207 20 0 AAADMO C[NH2+]C[C@@H](O)CNC[C@@H](O)COC 1118178907 757655969 /nfs/dbraw/zinc/65/59/69/757655969.db2.gz HGPWFEPXLLQVRD-HTQZYQBOSA-N 1 1 192.259 -1.836 20 0 AAADMO C[NH2+]C[C@H](O)CNC[C@@H](O)COC 1118178910 757657214 /nfs/dbraw/zinc/65/72/14/757657214.db2.gz HGPWFEPXLLQVRD-JGVFFNPUSA-N 1 1 192.259 -1.836 20 0 AAADMO C[NH2+]C[C@@H](O)CNC[C@H](O)COC 1118242534 757664843 /nfs/dbraw/zinc/66/48/43/757664843.db2.gz HGPWFEPXLLQVRD-SFYZADRCSA-N 1 1 192.259 -1.836 20 0 AAADMO C[NH2+]C[C@H](O)CNC[C@H](O)COC 1118242535 757671331 /nfs/dbraw/zinc/67/13/31/757671331.db2.gz HGPWFEPXLLQVRD-YUMQZZPRSA-N 1 1 192.259 -1.836 20 0 AAADMO [NH3+]C[C@@H]1CCN(C(=O)C2(O)CNC2)C1 1118507444 757681540 /nfs/dbraw/zinc/68/15/40/757681540.db2.gz XMRIWKXPZMQOOQ-ZETCQYMHSA-N 1 1 199.254 -1.872 20 0 AAADMO O=C(NC1CC[NH2+]CC1)C1(O)CNC1 1118505666 757682093 /nfs/dbraw/zinc/68/20/93/757682093.db2.gz GQDKSYHTYOTAGQ-UHFFFAOYSA-N 1 1 199.254 -1.811 20 0 AAADMO [NH3+]C[C@H]1CCN(C(=O)C2(O)CNC2)C1 1118507442 757687688 /nfs/dbraw/zinc/68/76/88/757687688.db2.gz XMRIWKXPZMQOOQ-SSDOTTSWSA-N 1 1 199.254 -1.872 20 0 AAADMO OCC(CO)[NH2+]CCc1c[nH]nn1 1118500567 757687979 /nfs/dbraw/zinc/68/79/79/757687979.db2.gz JBTITHJLARWWPI-UHFFFAOYSA-N 1 1 186.215 -1.710 20 0 AAADMO O=C(NCc1cnc[nH]1)C1(O)C[NH2+]C1 1118506234 757689569 /nfs/dbraw/zinc/68/95/69/757689569.db2.gz MDUXXSSCLSQLBV-UHFFFAOYSA-N 1 1 196.210 -1.640 20 0 AAADMO O[C@H]1C[N@@H+](CCc2c[nH]nn2)C[C@H]1O 1118496286 757693205 /nfs/dbraw/zinc/69/32/05/757693205.db2.gz UBSVWALMDVULSE-OCAPTIKFSA-N 1 1 198.226 -1.615 20 0 AAADMO O[C@H]1C[N@@H+](CCc2cn[nH]n2)C[C@H]1O 1118496286 757693224 /nfs/dbraw/zinc/69/32/24/757693224.db2.gz UBSVWALMDVULSE-OCAPTIKFSA-N 1 1 198.226 -1.615 20 0 AAADMO NC(=O)C1([NH2+]CCc2c[nH]nn2)CC1 1118559285 757701126 /nfs/dbraw/zinc/70/11/26/757701126.db2.gz WXMYRALNJMQTSB-UHFFFAOYSA-N 1 1 195.226 -1.045 20 0 AAADMO O=C(CO)NCC[N@H+]1CC[C@H](O)C1 1118903969 757719051 /nfs/dbraw/zinc/71/90/51/757719051.db2.gz BHJYEACFDAGVKD-ZETCQYMHSA-N 1 1 188.227 -1.839 20 0 AAADMO COC[C@H](N)C(=O)N[C@@H](C)CC[NH3+] 393655415 573020811 /nfs/dbraw/zinc/02/08/11/573020811.db2.gz HOUOSEVNCDAVNK-BQBZGAKWSA-N 1 1 189.259 -1.186 20 0 AAADMO [NH3+]CC(=O)NC[C@H]1COCCN1 1119242509 757744080 /nfs/dbraw/zinc/74/40/80/757744080.db2.gz CIACZQFBDCWNGA-LURJTMIESA-N 1 1 173.216 -1.950 20 0 AAADMO [NH3+]CC(=O)NC[C@@H]1COCCN1 1119242510 757744804 /nfs/dbraw/zinc/74/48/04/757744804.db2.gz CIACZQFBDCWNGA-ZCFIWIBFSA-N 1 1 173.216 -1.950 20 0 AAADMO [NH3+][C@H]1C[C@@H](CNC(=O)C2(O)CNC2)C1 1119301011 757747474 /nfs/dbraw/zinc/74/74/74/757747474.db2.gz NGVVTLYEFZKNAU-KNVOCYPGSA-N 1 1 199.254 -1.826 20 0 AAADMO OC[C@@H](O)C[N@H+]1C[C@@H](O)C[C@H]1CO 1119739754 757803233 /nfs/dbraw/zinc/80/32/33/757803233.db2.gz CADPQIKDXRERMA-FXQIFTODSA-N 1 1 191.227 -2.233 20 0 AAADMO OC[C@@H](O)C[N@H+]1CC[C@H]1CO 1119883527 757804201 /nfs/dbraw/zinc/80/42/01/757804201.db2.gz WVWWXLPVFDMQCP-BQBZGAKWSA-N 1 1 161.201 -1.594 20 0 AAADMO NC(=O)C[N@@H+]1CC[C@H]1CO 1119882285 757804388 /nfs/dbraw/zinc/80/43/88/757804388.db2.gz IBKUWPPJWDSIET-YFKPBYRVSA-N 1 1 144.174 -1.462 20 0 AAADMO NC(=O)C[N@H+]1CC[C@H]1CO 1119882285 757804389 /nfs/dbraw/zinc/80/43/89/757804389.db2.gz IBKUWPPJWDSIET-YFKPBYRVSA-N 1 1 144.174 -1.462 20 0 AAADMO NC(=O)C[N@@H+]1CC[C@@H]1CO 1119882282 757804577 /nfs/dbraw/zinc/80/45/77/757804577.db2.gz IBKUWPPJWDSIET-RXMQYKEDSA-N 1 1 144.174 -1.462 20 0 AAADMO NC(=O)C[N@H+]1CC[C@@H]1CO 1119882282 757804578 /nfs/dbraw/zinc/80/45/78/757804578.db2.gz IBKUWPPJWDSIET-RXMQYKEDSA-N 1 1 144.174 -1.462 20 0 AAADMO OC[C@@H](O)C[N@H+]1CC[C@@H]1CO 1119883532 757804883 /nfs/dbraw/zinc/80/48/83/757804883.db2.gz WVWWXLPVFDMQCP-RQJHMYQMSA-N 1 1 161.201 -1.594 20 0 AAADMO N[C@H](CO)C(=O)NC[C@H]1CCC[NH2+]1 1120453489 757808140 /nfs/dbraw/zinc/80/81/40/757808140.db2.gz RHJCCEWLFLDSBE-RNFRBKRXSA-N 1 1 187.243 -1.826 20 0 AAADMO N[C@H](CO)C(=O)N1CCC[NH2+]CC1 1120452892 757808381 /nfs/dbraw/zinc/80/83/81/757808381.db2.gz NIPUQIJEUJCPGL-SSDOTTSWSA-N 1 1 187.243 -1.872 20 0 AAADMO C[NH2+]C[C@@H](C)CNC(=O)[C@H](N)CO 1120453402 757808990 /nfs/dbraw/zinc/80/89/90/757808990.db2.gz QRAYDFYUJOFEMD-RNFRBKRXSA-N 1 1 189.259 -1.722 20 0 AAADMO N[C@H](CO)C(=O)NC[C@@H]1CCC[NH2+]1 1120453488 757809094 /nfs/dbraw/zinc/80/90/94/757809094.db2.gz RHJCCEWLFLDSBE-NKWVEPMBSA-N 1 1 187.243 -1.826 20 0 AAADMO C[NH2+]C[C@H](C)CNC(=O)[C@H](N)CO 1120453401 757809536 /nfs/dbraw/zinc/80/95/36/757809536.db2.gz QRAYDFYUJOFEMD-NKWVEPMBSA-N 1 1 189.259 -1.722 20 0 AAADMO [NH3+]C1(CNC(=O)[C@@H]2CNCCO2)CC1 1122260731 757832901 /nfs/dbraw/zinc/83/29/01/757832901.db2.gz KPXRVLBPGPLILR-ZETCQYMHSA-N 1 1 199.254 -1.418 20 0 AAADMO N[C@H](CO)C(=O)N1C[C@@H]2CC[C@H](C1)[NH2+]2 1122101978 757831310 /nfs/dbraw/zinc/83/13/10/757831310.db2.gz BGFMYGYODSUSPZ-GJMOJQLCSA-N 1 1 199.254 -1.731 20 0 AAADMO CN(C(=O)[C@H](N)CO)C1CC([NH3+])C1 1122024528 757831927 /nfs/dbraw/zinc/83/19/27/757831927.db2.gz WVVKISJWEXEFRD-KPGICGJXSA-N 1 1 187.243 -1.746 20 0 AAADMO COC[C@H](N)C(=O)NCC1([NH3+])CC1 1122262704 757832941 /nfs/dbraw/zinc/83/29/41/757832941.db2.gz WWRAKKRFMKJGQR-LURJTMIESA-N 1 1 187.243 -1.432 20 0 AAADMO O=C(NCC[NH2+]CCO)c1cnn[nH]1 1130748621 757866421 /nfs/dbraw/zinc/86/64/21/757866421.db2.gz HZDZOXJDOUXQFH-UHFFFAOYSA-N 1 1 199.214 -1.884 20 0 AAADMO O=C(NCC[NH2+]CCO)c1ncn[nH]1 1135526122 757869949 /nfs/dbraw/zinc/86/99/49/757869949.db2.gz RMVMQBLBRHSZET-UHFFFAOYSA-N 1 1 199.214 -1.884 20 0 AAADMO O=C(NCC[NH2+]CCO)c1nc[nH]n1 1135526122 757869956 /nfs/dbraw/zinc/86/99/56/757869956.db2.gz RMVMQBLBRHSZET-UHFFFAOYSA-N 1 1 199.214 -1.884 20 0 AAADMO C[C@H]([NH3+])CNC(=O)c1cnn[nH]1 82584195 573117752 /nfs/dbraw/zinc/11/77/52/573117752.db2.gz JDDXMEALAZNQAH-BYPYZUCNSA-N 1 1 169.188 -1.118 20 0 AAADMO OC[C@@H](O)C[N@H+]1CCC[C@H]1CO 133713181 573423650 /nfs/dbraw/zinc/42/36/50/573423650.db2.gz UASUZKZYWDDGQT-YUMQZZPRSA-N 1 1 175.228 -1.204 20 0 AAADMO [NH3+][C@H](CO)C(=O)N1CCNCC1 139695902 571953485 /nfs/dbraw/zinc/95/34/85/571953485.db2.gz RTSSNYQNZYCCCW-ZCFIWIBFSA-N 1 1 173.216 -2.262 20 0 AAADMO NC(=O)[C@@H]1CCC[N@H+]1C[C@H](O)CO 308393661 573498209 /nfs/dbraw/zinc/49/82/09/573498209.db2.gz BYXSIRWVBDBTDJ-BQBZGAKWSA-N 1 1 188.227 -1.711 20 0 AAADMO CNC(=O)C1([NH3+])COC1 585144672 573561196 /nfs/dbraw/zinc/56/11/96/573561196.db2.gz VOAAXKLRDWJFFI-UHFFFAOYSA-N 1 1 130.147 -1.540 20 0 AAADMO C[N@H+](CCO)CC(=O)NC(N)=O 49633539 573014066 /nfs/dbraw/zinc/01/40/66/573014066.db2.gz NBQRAXVKSZAEFF-UHFFFAOYSA-N 1 1 175.188 -1.895 20 0 AAADMO C[N@@H+](CCO)CC(=O)NC(N)=O 49633539 573014069 /nfs/dbraw/zinc/01/40/69/573014069.db2.gz NBQRAXVKSZAEFF-UHFFFAOYSA-N 1 1 175.188 -1.895 20 0 AAADMO CNC(=O)C[NH+](CCO)CCO 49753372 573081230 /nfs/dbraw/zinc/08/12/30/573081230.db2.gz GUPCHKJMIIOJBN-UHFFFAOYSA-N 1 1 176.216 -1.981 20 0 AAADMO C[C@@H]([NH3+])CNC(=O)c1cnn[nH]1 82584196 573114962 /nfs/dbraw/zinc/11/49/62/573114962.db2.gz JDDXMEALAZNQAH-SCSAIBSYSA-N 1 1 169.188 -1.118 20 0 AAADMO Cn1cnc(C[NH2+]C[C@H](O)CO)c1 308322477 573250755 /nfs/dbraw/zinc/25/07/55/573250755.db2.gz CFMKAUFCIBOUEK-QMMMGPOBSA-N 1 1 185.227 -1.137 20 0 AAADMO C[NH+](C)CC(=O)NCC(N)=O 105855888 573277730 /nfs/dbraw/zinc/27/77/30/573277730.db2.gz YVPIHIAUARCLMW-UHFFFAOYSA-N 1 1 159.189 -1.851 20 0 AAADMO CNC(=O)C[N@@H+]1C[C@H](O)[C@H](O)C1 86331505 573368893 /nfs/dbraw/zinc/36/88/93/573368893.db2.gz UBLAXIJRPBOYFM-OLQVQODUSA-N 1 1 174.200 -2.230 20 0 AAADMO CNC(=O)C[N@H+]1C[C@H](O)[C@H](O)C1 86331505 573368898 /nfs/dbraw/zinc/36/88/98/573368898.db2.gz UBLAXIJRPBOYFM-OLQVQODUSA-N 1 1 174.200 -2.230 20 0 AAADMO OC[C@@H](O)C[NH2+]Cc1ncc[nH]1 83340055 573472528 /nfs/dbraw/zinc/47/25/28/573472528.db2.gz YYKXGUBCCIYVOZ-LURJTMIESA-N 1 1 171.200 -1.148 20 0 AAADMO C[N@H+]1CCC[C@@H](CNC(=O)C(N)=O)C1 258789558 573575097 /nfs/dbraw/zinc/57/50/97/573575097.db2.gz PXMDJPIURPKQRF-ZETCQYMHSA-N 1 1 199.254 -1.070 20 0 AAADMO C[N@@H+](CCO)C[C@H](O)CO 96465053 573628171 /nfs/dbraw/zinc/62/81/71/573628171.db2.gz OMAZOQJFCULQBG-LURJTMIESA-N 1 1 149.190 -1.736 20 0 AAADMO Cn1ncnc1C[NH2+]CCO 83970568 573725404 /nfs/dbraw/zinc/72/54/04/573725404.db2.gz OEWQSSOFKUANFI-UHFFFAOYSA-N 1 1 156.189 -1.103 20 0 AAADMO C[C@@H](O)CN(C)C[C@@H](O)C[NH3+] 393571044 573918320 /nfs/dbraw/zinc/91/83/20/573918320.db2.gz WATIISHNHPWSSP-RQJHMYQMSA-N 1 1 162.233 -1.381 20 0 AAADMO Cn1cc(C[NH2+]C[C@H](O)CO)nn1 85247236 574019681 /nfs/dbraw/zinc/01/96/81/574019681.db2.gz AHGDMFBWWGGYIF-ZETCQYMHSA-N 1 1 186.215 -1.742 20 0 AAADMO CN(CC(N)=O)c1cc(N)[nH+]cn1 87810430 574041422 /nfs/dbraw/zinc/04/14/22/574041422.db2.gz RCWXZXXKAWZYIM-UHFFFAOYSA-N 1 1 181.199 -1.020 20 0 AAADMO CN(CC(N)=O)c1cc[nH+]c(N)n1 87810542 574042202 /nfs/dbraw/zinc/04/22/02/574042202.db2.gz QDGJJEGTWVLMMB-UHFFFAOYSA-N 1 1 181.199 -1.020 20 0 AAADMO OC[C@@H](O)C[N@H+]1C[C@H](O)[C@@H](CO)C1 1171009128 761082001 /nfs/dbraw/zinc/08/20/01/761082001.db2.gz VQEPDXJJGPFHPZ-CSMHCCOUSA-N 1 1 191.227 -2.375 20 0 AAADMO OC[C@@H](O)C[N@@H+]1C[C@@H](CO)[C@@H](O)C1 1171009131 761082181 /nfs/dbraw/zinc/08/21/81/761082181.db2.gz VQEPDXJJGPFHPZ-FXQIFTODSA-N 1 1 191.227 -2.375 20 0 AAADMO OC[C@@H](O)C[N@H+]1C[C@@H](O)[C@@H](CO)C1 1171009135 761082250 /nfs/dbraw/zinc/08/22/50/761082250.db2.gz VQEPDXJJGPFHPZ-GJMOJQLCSA-N 1 1 191.227 -2.375 20 0 AAADMO OC[C@@H](O)C[N@H+]1C[C@@H](O)[C@H](CO)C1 1171009113 761082594 /nfs/dbraw/zinc/08/25/94/761082594.db2.gz VQEPDXJJGPFHPZ-BIIVOSGPSA-N 1 1 191.227 -2.375 20 0 AAADMO C[NH+](C)C1(C(=O)NCC(N)=O)CC1 1182593664 761532905 /nfs/dbraw/zinc/53/29/05/761532905.db2.gz MITQGKGYCFLOTP-UHFFFAOYSA-N 1 1 185.227 -1.318 20 0 AAADMO CNC(=O)C[N@H+](C)C[C@@H]1CCC(=O)N1 1202797317 761828376 /nfs/dbraw/zinc/82/83/76/761828376.db2.gz VXJGOUSAUYJULL-ZETCQYMHSA-N 1 1 199.254 -1.057 20 0 AAADMO CNC(=O)C[N@@H+](C)C[C@@H]1CCC(=O)N1 1202797317 761828380 /nfs/dbraw/zinc/82/83/80/761828380.db2.gz VXJGOUSAUYJULL-ZETCQYMHSA-N 1 1 199.254 -1.057 20 0 AAADMO Cc1nc(CC(=O)NCC[NH3+])n[nH]1 1219868042 763999705 /nfs/dbraw/zinc/99/97/05/763999705.db2.gz XPGXRHDAMDYEKU-UHFFFAOYSA-N 1 1 183.215 -1.269 20 0 AAADMO C[NH2+]CCNC(=O)Cc1n[nH]c(C)n1 1220051224 764005115 /nfs/dbraw/zinc/00/51/15/764005115.db2.gz PEAQGDFPYKTNFM-UHFFFAOYSA-N 1 1 197.242 -1.009 20 0 AAADMO C[NH2+]CCNC(=O)[C@@H](N)C(C)(C)O 1220051297 764008003 /nfs/dbraw/zinc/00/80/03/764008003.db2.gz TYGKWIHAJGRYJA-ZCFIWIBFSA-N 1 1 189.259 -1.580 20 0 AAADMO [NH3+]C1(C(=O)NC[C@H]2COCCN2)CC1 1220429275 764018796 /nfs/dbraw/zinc/01/87/96/764018796.db2.gz ONDVLLUWVIPFTA-ZETCQYMHSA-N 1 1 199.254 -1.418 20 0 AAADMO C[C@@H]([NH3+])C(=O)NC[C@H]1COCCN1 1220429560 764019570 /nfs/dbraw/zinc/01/95/70/764019570.db2.gz UWXFPHOPLGQBJG-RQJHMYQMSA-N 1 1 187.243 -1.562 20 0 AAADMO C[C@@H]([NH3+])C(=O)NC[C@@H]1COCCN1 1220429559 764021712 /nfs/dbraw/zinc/02/17/12/764021712.db2.gz UWXFPHOPLGQBJG-RNFRBKRXSA-N 1 1 187.243 -1.562 20 0 AAADMO [NH3+]C1(C(=O)NC[C@@H]2COCCN2)CC1 1220429274 764022455 /nfs/dbraw/zinc/02/24/55/764022455.db2.gz ONDVLLUWVIPFTA-SSDOTTSWSA-N 1 1 199.254 -1.418 20 0 AAADMO [NH3+][C@@H]1C[C@@H]1C(=O)NCCc1nc[nH]n1 70645776 1169101627 /nfs/dbraw/zinc/10/16/27/1169101627.db2.gz NPHHYZYKRNFLLV-NTSWFWBYSA-N 1 1 195.226 -1.189 20 0 AAADMO Cc1nc(CNC(=O)C[NH3+])n[nH]1 82274945 1169108725 /nfs/dbraw/zinc/10/87/25/1169108725.db2.gz BYZADCXRYDUHOY-UHFFFAOYSA-N 1 1 169.188 -1.312 20 0 AAADMO C[NH2+]CC(=O)NCc1n[nH]c(C)n1 82276130 1169110140 /nfs/dbraw/zinc/11/01/40/1169110140.db2.gz OZOYRBVHAFOBQC-UHFFFAOYSA-N 1 1 183.215 -1.051 20 0 AAADMO C[NH+](C)CCNC(=O)[C@H](N)CO 83340221 1169113264 /nfs/dbraw/zinc/11/32/64/1169113264.db2.gz FHVKOHBBILAKLM-ZCFIWIBFSA-N 1 1 175.232 -2.016 20 0 AAADMO C[NH2+]CCCNC(=O)[C@@H](N)COC 83341469 1169113775 /nfs/dbraw/zinc/11/37/75/1169113775.db2.gz RRZRIZKXZOHLCD-ZETCQYMHSA-N 1 1 189.259 -1.314 20 0 AAADMO C[NH+](C)CCCNC(=O)[C@H](N)CO 83341470 1169114349 /nfs/dbraw/zinc/11/43/49/1169114349.db2.gz KRNWIXPARMJTEQ-SSDOTTSWSA-N 1 1 189.259 -1.626 20 0 AAADMO Cn1cc(C[NH2+]C[C@@H](O)CO)nn1 85247238 1169120028 /nfs/dbraw/zinc/12/00/28/1169120028.db2.gz AHGDMFBWWGGYIF-SSDOTTSWSA-N 1 1 186.215 -1.742 20 0 AAADMO OC[C@@H](O)C[NH2+]Cc1cc[nH]n1 85246279 1169120596 /nfs/dbraw/zinc/12/05/96/1169120596.db2.gz GCQKXWNFWBYLAF-ZETCQYMHSA-N 1 1 171.200 -1.148 20 0 AAADMO OC[C@H](O)C[NH2+]Cc1cc[nH]n1 85246281 1169120885 /nfs/dbraw/zinc/12/08/85/1169120885.db2.gz GCQKXWNFWBYLAF-SSDOTTSWSA-N 1 1 171.200 -1.148 20 0 AAADMO Cn1cncc1C[N@@H+]1C[C@H](O)[C@H](O)C1 86331190 1169123225 /nfs/dbraw/zinc/12/32/25/1169123225.db2.gz ZPCJTNZATQJRBS-DTORHVGOSA-N 1 1 197.238 -1.043 20 0 AAADMO Cn1cncc1C[N@H+]1C[C@H](O)[C@H](O)C1 86331190 1169123234 /nfs/dbraw/zinc/12/32/34/1169123234.db2.gz ZPCJTNZATQJRBS-DTORHVGOSA-N 1 1 197.238 -1.043 20 0 AAADMO OCCCC[N@H+]1C[C@H](O)[C@H](O)C1 86331045 1169123327 /nfs/dbraw/zinc/12/33/27/1169123327.db2.gz QYUVNULDBFIWES-OCAPTIKFSA-N 1 1 175.228 -1.204 20 0 AAADMO Cn1ccc(C[NH2+]C(CO)CO)n1 97604760 1169132568 /nfs/dbraw/zinc/13/25/68/1169132568.db2.gz HYRWQJDACKHYHT-UHFFFAOYSA-N 1 1 185.227 -1.137 20 0 AAADMO C[C@H](O)C[N@H+]1CCN(C)C[C@@H]1CO 107133496 1169141267 /nfs/dbraw/zinc/14/12/67/1169141267.db2.gz JRNYUYJMWSJSHR-DTWKUNHWSA-N 1 1 188.271 -1.025 20 0 AAADMO C[C@@H](O)C[N@H+]1CCN(C)C[C@@H]1CO 107133499 1169141773 /nfs/dbraw/zinc/14/17/73/1169141773.db2.gz JRNYUYJMWSJSHR-RKDXNWHRSA-N 1 1 188.271 -1.025 20 0 AAADMO Cn1ccc(C[NH2+]C[C@@H](O)CO)n1 123828426 1169166331 /nfs/dbraw/zinc/16/63/31/1169166331.db2.gz XBBFKSXEVDUHLE-MRVPVSSYSA-N 1 1 185.227 -1.137 20 0 AAADMO Cn1ccc(C[NH2+]C[C@H](O)CO)n1 123828178 1169167673 /nfs/dbraw/zinc/16/76/73/1169167673.db2.gz XBBFKSXEVDUHLE-QMMMGPOBSA-N 1 1 185.227 -1.137 20 0 AAADMO CN(C)C(=O)C[NH2+]Cc1cnnn1C 129691389 1169183534 /nfs/dbraw/zinc/18/35/34/1169183534.db2.gz WZHJMWBNVFHELO-UHFFFAOYSA-N 1 1 197.242 -1.007 20 0 AAADMO COCC[N@@H+](CCO)C[C@H](O)CO 163793807 673965975 /nfs/dbraw/zinc/96/59/75/673965975.db2.gz RYGIMGFDVNAHKW-QMMMGPOBSA-N 1 1 193.243 -1.720 20 0 AAADMO OC[C@@H](O)C[N@H+]1C[C@H](O)[C@H](O)C1 133735402 1169188325 /nfs/dbraw/zinc/18/83/25/1169188325.db2.gz WQAYOJALDYCLPD-LYFYHCNISA-N 1 1 177.200 -2.623 20 0 AAADMO OCCC[N@H+]1C[C@H](O)C[C@H]1CO 140552632 1169200519 /nfs/dbraw/zinc/20/05/19/1169200519.db2.gz WTFZAMIQRSLQBT-JGVFFNPUSA-N 1 1 175.228 -1.204 20 0 AAADMO CN1CC[N@@H+](CCCO)[C@@H](CO)C1 139937051 1169200809 /nfs/dbraw/zinc/20/08/09/1169200809.db2.gz FMFFWABXEJWNMV-SECBINFHSA-N 1 1 188.271 -1.023 20 0 AAADMO C[N@@H+]1CCN(CCCO)[C@@H](CO)C1 139937051 1169200820 /nfs/dbraw/zinc/20/08/20/1169200820.db2.gz FMFFWABXEJWNMV-SECBINFHSA-N 1 1 188.271 -1.023 20 0 AAADMO C[N@H+]1CCN(CCCO)[C@@H](CO)C1 139937051 1169200830 /nfs/dbraw/zinc/20/08/30/1169200830.db2.gz FMFFWABXEJWNMV-SECBINFHSA-N 1 1 188.271 -1.023 20 0 AAADMO C[NH2+]C[C@H](O)CNC[C@H](C)O 142735131 1169209718 /nfs/dbraw/zinc/20/97/18/1169209718.db2.gz SOBFQECPLNRREO-BQBZGAKWSA-N 1 1 162.233 -1.463 20 0 AAADMO C[NH2+]C[C@H](O)CNC[C@@H](C)O 142735338 1169210414 /nfs/dbraw/zinc/21/04/14/1169210414.db2.gz SOBFQECPLNRREO-RQJHMYQMSA-N 1 1 162.233 -1.463 20 0 AAADMO C[NH2+]C[C@@H](O)CNC[C@@H](C)O 142734913 1169210859 /nfs/dbraw/zinc/21/08/59/1169210859.db2.gz SOBFQECPLNRREO-RNFRBKRXSA-N 1 1 162.233 -1.463 20 0 AAADMO C[NH2+]C[C@@H](O)CNC[C@H](C)O 142734697 1169211313 /nfs/dbraw/zinc/21/13/13/1169211313.db2.gz SOBFQECPLNRREO-NKWVEPMBSA-N 1 1 162.233 -1.463 20 0 AAADMO C[N@@H+](C[C@H](O)CO)[C@@H]1COC[C@H]1O 708609611 673993462 /nfs/dbraw/zinc/99/34/62/673993462.db2.gz PRQDGAAPTPLNAI-XLPZGREQSA-N 1 1 191.227 -1.969 20 0 AAADMO C[N@@H+]1CC[C@H]1CNS(N)(=O)=O 712302312 674006352 /nfs/dbraw/zinc/00/63/52/674006352.db2.gz XHAIBYIRWGDCCW-YFKPBYRVSA-N 1 1 179.245 -1.516 20 0 AAADMO C[N@H+]1CC[C@H]1CNS(N)(=O)=O 712302312 674006353 /nfs/dbraw/zinc/00/63/53/674006353.db2.gz XHAIBYIRWGDCCW-YFKPBYRVSA-N 1 1 179.245 -1.516 20 0 AAADMO C[N@@H+]1CC[C@@H]1CNS(N)(=O)=O 712302307 674006413 /nfs/dbraw/zinc/00/64/13/674006413.db2.gz XHAIBYIRWGDCCW-RXMQYKEDSA-N 1 1 179.245 -1.516 20 0 AAADMO C[N@H+]1CC[C@@H]1CNS(N)(=O)=O 712302307 674006414 /nfs/dbraw/zinc/00/64/14/674006414.db2.gz XHAIBYIRWGDCCW-RXMQYKEDSA-N 1 1 179.245 -1.516 20 0 AAADMO C[N@@H+](CCO)CCNC(=O)CCO 145189586 1169224908 /nfs/dbraw/zinc/22/49/08/1169224908.db2.gz LERXPFUQFKBDFJ-UHFFFAOYSA-N 1 1 190.243 -1.591 20 0 AAADMO CNC(=O)CCN(C)C[C@H](O)C[NH3+] 145737248 1169227916 /nfs/dbraw/zinc/22/79/16/1169227916.db2.gz KPZZDQXYKRNOOJ-SSDOTTSWSA-N 1 1 189.259 -1.626 20 0 AAADMO CNC(=O)CCN(C)C[C@@H](O)C[NH3+] 145737099 1169228478 /nfs/dbraw/zinc/22/84/78/1169228478.db2.gz KPZZDQXYKRNOOJ-ZETCQYMHSA-N 1 1 189.259 -1.626 20 0 AAADMO C[C@@H](NC(=O)C[NH+](C)C)C(N)=O 147572601 1169236406 /nfs/dbraw/zinc/23/64/06/1169236406.db2.gz VHXJHUPGFVSCQK-RXMQYKEDSA-N 1 1 173.216 -1.462 20 0 AAADMO C[C@@H]1CN(CCO)CCN1CC[NH3+] 148113270 1169240875 /nfs/dbraw/zinc/24/08/75/1169240875.db2.gz NYPGCGGMNGBERS-SECBINFHSA-N 1 1 187.287 -1.057 20 0 AAADMO C[C@H]1CN(CCO)CCN1CC[NH3+] 148113457 1169241751 /nfs/dbraw/zinc/24/17/51/1169241751.db2.gz NYPGCGGMNGBERS-VIFPVBQESA-N 1 1 187.287 -1.057 20 0 AAADMO [NH3+]CC(=O)N[C@H](CO)Cc1cnc[nH]1 149256017 1169247499 /nfs/dbraw/zinc/24/74/99/1169247499.db2.gz ABAINHYUUYFNDE-ZETCQYMHSA-N 1 1 198.226 -1.612 20 0 AAADMO CCC[N@H+](CC(N)=O)C[C@H](O)CO 930559616 674053614 /nfs/dbraw/zinc/05/36/14/674053614.db2.gz IYQLXMIPNBNSJO-ZETCQYMHSA-N 1 1 190.243 -1.463 20 0 AAADMO C[C@H](NC(=O)C[NH+](C)C)C(N)=O 164233567 1169272290 /nfs/dbraw/zinc/27/22/90/1169272290.db2.gz VHXJHUPGFVSCQK-YFKPBYRVSA-N 1 1 173.216 -1.462 20 0 AAADMO C[N@@H+](C[C@H](O)CO)C(C)(C)C(N)=O 930596314 674054377 /nfs/dbraw/zinc/05/43/77/674054377.db2.gz JQHAVQLPDJYMTN-LURJTMIESA-N 1 1 190.243 -1.465 20 0 AAADMO C[C@@H]1[C@H](O)CC[N@H+]1C[C@H](O)CO 930658543 674054688 /nfs/dbraw/zinc/05/46/88/674054688.db2.gz TYGGRCBLZRUFFZ-GJMOJQLCSA-N 1 1 175.228 -1.205 20 0 AAADMO OC[C@@H](O)C[N@@H+]1C[C@H]2COC[C@H]2C1 718320131 674061088 /nfs/dbraw/zinc/06/10/88/674061088.db2.gz SPKWYOKDHJXKJM-YIZRAAEISA-N 1 1 187.239 -1.082 20 0 AAADMO C[N@@H+](CCO)CCNC(=O)CO 167662733 1169285763 /nfs/dbraw/zinc/28/57/63/1169285763.db2.gz KZXPXTHEQMLXMI-UHFFFAOYSA-N 1 1 176.216 -1.981 20 0 AAADMO C[C@H]1CN(CCO)CC[N@@H+]1CCO 197944504 1169296807 /nfs/dbraw/zinc/29/68/07/1169296807.db2.gz GGXHETMCIVYDRY-VIFPVBQESA-N 1 1 188.271 -1.023 20 0 AAADMO C[C@H]1CN(CCO)CC[N@H+]1CCO 197944504 1169296818 /nfs/dbraw/zinc/29/68/18/1169296818.db2.gz GGXHETMCIVYDRY-VIFPVBQESA-N 1 1 188.271 -1.023 20 0 AAADMO C[C@@H]1CN(CCO)CC[N@@H+]1CCO 197944499 1169297940 /nfs/dbraw/zinc/29/79/40/1169297940.db2.gz GGXHETMCIVYDRY-SECBINFHSA-N 1 1 188.271 -1.023 20 0 AAADMO C[C@@H]1CN(CCO)CC[N@H+]1CCO 197944499 1169297955 /nfs/dbraw/zinc/29/79/55/1169297955.db2.gz GGXHETMCIVYDRY-SECBINFHSA-N 1 1 188.271 -1.023 20 0 AAADMO CC[C@H](O)CNC[C@@H](O)C[NH2+]C 201204632 1169304001 /nfs/dbraw/zinc/30/40/01/1169304001.db2.gz WEDWELARCKZXGE-YUMQZZPRSA-N 1 1 176.260 -1.073 20 0 AAADMO CC[C@@H](O)CNC[C@@H](O)C[NH2+]C 201204664 1169304451 /nfs/dbraw/zinc/30/44/51/1169304451.db2.gz WEDWELARCKZXGE-SFYZADRCSA-N 1 1 176.260 -1.073 20 0 AAADMO CC[C@H](O)CNC[C@H](O)C[NH2+]C 201204563 1169304480 /nfs/dbraw/zinc/30/44/80/1169304480.db2.gz WEDWELARCKZXGE-JGVFFNPUSA-N 1 1 176.260 -1.073 20 0 AAADMO CC[C@@H](O)CNC[C@H](O)C[NH2+]C 201204603 1169304633 /nfs/dbraw/zinc/30/46/33/1169304633.db2.gz WEDWELARCKZXGE-HTQZYQBOSA-N 1 1 176.260 -1.073 20 0 AAADMO [NH3+][C@@H]1CNCCOC1 204795899 1169316456 /nfs/dbraw/zinc/31/64/56/1169316456.db2.gz CAFYRMZGLTYCHS-RXMQYKEDSA-N 1 1 116.164 -1.067 20 0 AAADMO OCCC[N@H+]1C[C@@H](O)C[C@H]1CO 204320703 1169314591 /nfs/dbraw/zinc/31/45/91/1169314591.db2.gz WTFZAMIQRSLQBT-YUMQZZPRSA-N 1 1 175.228 -1.204 20 0 AAADMO [NH3+][C@H]1CNCCOC1 204795916 1169316620 /nfs/dbraw/zinc/31/66/20/1169316620.db2.gz CAFYRMZGLTYCHS-YFKPBYRVSA-N 1 1 116.164 -1.067 20 0 AAADMO NS(=O)(=O)CC[N@@H+]1CC[C@H](O)C1 205370356 1169320629 /nfs/dbraw/zinc/32/06/29/1169320629.db2.gz RGZQLFXWOVIYKP-LURJTMIESA-N 1 1 194.256 -1.659 20 0 AAADMO NS(=O)(=O)CC[N@H+]1CC[C@H](O)C1 205370356 1169320642 /nfs/dbraw/zinc/32/06/42/1169320642.db2.gz RGZQLFXWOVIYKP-LURJTMIESA-N 1 1 194.256 -1.659 20 0 AAADMO C[C@@H]1C[C@H]1NC(=O)[C@@H]([NH3+])CC(N)=O 216452658 1169336336 /nfs/dbraw/zinc/33/63/36/1169336336.db2.gz NNUXZLWVHJYBCN-NGJCXOISSA-N 1 1 185.227 -1.286 20 0 AAADMO NC(=O)C[N@H+](CCO)CCCO 218784737 1169341714 /nfs/dbraw/zinc/34/17/14/1169341714.db2.gz RTMINZWCVPZIIL-UHFFFAOYSA-N 1 1 176.216 -1.852 20 0 AAADMO NC(=O)C[N@@H+](CCO)CCCO 218784737 1169341722 /nfs/dbraw/zinc/34/17/22/1169341722.db2.gz RTMINZWCVPZIIL-UHFFFAOYSA-N 1 1 176.216 -1.852 20 0 AAADMO CNC(=O)CC[N@@H+](C)CCC(N)=O 219466823 1169347835 /nfs/dbraw/zinc/34/78/35/1169347835.db2.gz DULWDEOPTOTNDS-UHFFFAOYSA-N 1 1 187.243 -1.070 20 0 AAADMO C[NH+](C)CC(=O)N[C@@H](CO)C(N)=O 221609182 1169354537 /nfs/dbraw/zinc/35/45/37/1169354537.db2.gz CDHLTVIMSKNOIE-YFKPBYRVSA-N 1 1 189.215 -2.490 20 0 AAADMO CNC(=O)[C@H](C)C[N@@H+](C)CC(N)=O 223671698 1169360566 /nfs/dbraw/zinc/36/05/66/1169360566.db2.gz CDHRMXRGYQJYBS-ZCFIWIBFSA-N 1 1 187.243 -1.214 20 0 AAADMO CNC(=O)[C@@H](C)C[N@@H+](C)CC(N)=O 223671637 1169362190 /nfs/dbraw/zinc/36/21/90/1169362190.db2.gz CDHRMXRGYQJYBS-LURJTMIESA-N 1 1 187.243 -1.214 20 0 AAADMO CN1CC[N@@H+](CCCO)[C@H](CO)C1 223541713 1169363048 /nfs/dbraw/zinc/36/30/48/1169363048.db2.gz FMFFWABXEJWNMV-VIFPVBQESA-N 1 1 188.271 -1.023 20 0 AAADMO C[N@@H+]1CCN(CCCO)[C@H](CO)C1 223541713 1169363056 /nfs/dbraw/zinc/36/30/56/1169363056.db2.gz FMFFWABXEJWNMV-VIFPVBQESA-N 1 1 188.271 -1.023 20 0 AAADMO C[N@H+]1CCN(CCCO)[C@H](CO)C1 223541713 1169363063 /nfs/dbraw/zinc/36/30/63/1169363063.db2.gz FMFFWABXEJWNMV-VIFPVBQESA-N 1 1 188.271 -1.023 20 0 AAADMO [NH3+]CCNCC(=O)N1CCNCC1 224621403 1169364157 /nfs/dbraw/zinc/36/41/57/1169364157.db2.gz GRXBAQNMHLYESU-UHFFFAOYSA-N 1 1 186.259 -2.034 20 0 AAADMO CNC(=O)[C@@]1(C)CC[N@@H+](CC(N)=O)C1 228072416 1169381029 /nfs/dbraw/zinc/38/10/29/1169381029.db2.gz SRUXDCBZBHCDLI-VIFPVBQESA-N 1 1 199.254 -1.070 20 0 AAADMO CNC(=O)[C@]1(C)CC[N@@H+](CC(N)=O)C1 228072429 1169384163 /nfs/dbraw/zinc/38/41/63/1169384163.db2.gz SRUXDCBZBHCDLI-SECBINFHSA-N 1 1 199.254 -1.070 20 0 AAADMO C[C@@]1(C(N)=O)CC[N@@H+](CC(N)=O)C1 235397848 1169414799 /nfs/dbraw/zinc/41/47/99/1169414799.db2.gz JWTBJQGOFYCDAO-MRVPVSSYSA-N 1 1 185.227 -1.331 20 0 AAADMO C[C@H](O)C[N@H+]1CCN(C)C[C@H]1CO 251088997 1169427782 /nfs/dbraw/zinc/42/77/82/1169427782.db2.gz JRNYUYJMWSJSHR-IUCAKERBSA-N 1 1 188.271 -1.025 20 0 AAADMO C[C@@H](O)C[N@H+]1CCN(C)C[C@H]1CO 251088994 1169428221 /nfs/dbraw/zinc/42/82/21/1169428221.db2.gz JRNYUYJMWSJSHR-BDAKNGLRSA-N 1 1 188.271 -1.025 20 0 AAADMO C[C@]1(O)CC[N@@H+](C[C@H](O)CO)C1 300125034 1169458355 /nfs/dbraw/zinc/45/83/55/1169458355.db2.gz HNVCIVRODODWBJ-YUMQZZPRSA-N 1 1 175.228 -1.204 20 0 AAADMO C[C@@]1(O)CC[N@@H+](C[C@H](O)CO)C1 300125033 1169460007 /nfs/dbraw/zinc/46/00/07/1169460007.db2.gz HNVCIVRODODWBJ-JGVFFNPUSA-N 1 1 175.228 -1.204 20 0 AAADMO C[N@@H+](CCCO)CC(N)=O 300756795 1169460908 /nfs/dbraw/zinc/46/09/08/1169460908.db2.gz KGVDOHIWHVADHI-UHFFFAOYSA-N 1 1 146.190 -1.214 20 0 AAADMO C[C@@H](O)C[N@H+]1C[C@@H](O)C[C@H]1CO 306180547 1169465529 /nfs/dbraw/zinc/46/55/29/1169465529.db2.gz RZWPVVGPZZEEEK-CSMHCCOUSA-N 1 1 175.228 -1.205 20 0 AAADMO C[C@H](O)C[N@H+]1C[C@@H](O)C[C@H]1CO 306180548 1169465578 /nfs/dbraw/zinc/46/55/78/1169465578.db2.gz RZWPVVGPZZEEEK-FXQIFTODSA-N 1 1 175.228 -1.205 20 0 AAADMO [NH3+][C@H]1CCN(C(=O)[C@@H]2CNCCO2)C1 306419399 1169478614 /nfs/dbraw/zinc/47/86/14/1169478614.db2.gz XGJCDRJWEYOXER-YUMQZZPRSA-N 1 1 199.254 -1.466 20 0 AAADMO [NH3+][C@@H]1CCN(C(=O)[C@@H]2CNCCO2)C1 306419398 1169478881 /nfs/dbraw/zinc/47/88/81/1169478881.db2.gz XGJCDRJWEYOXER-SFYZADRCSA-N 1 1 199.254 -1.466 20 0 AAADMO C[C@H](C(N)=O)[N@H+]1C[C@H](O)[C@@H](CO)C1 306753997 1169489135 /nfs/dbraw/zinc/48/91/35/1169489135.db2.gz NHOJOGQDRMDVTJ-QYNIQEEDSA-N 1 1 188.227 -1.855 20 0 AAADMO C[C@H](C(N)=O)[N@H+]1C[C@@H](O)[C@H](CO)C1 306753995 1169489167 /nfs/dbraw/zinc/48/91/67/1169489167.db2.gz NHOJOGQDRMDVTJ-DSYKOEDSSA-N 1 1 188.227 -1.855 20 0 AAADMO C[C@H](C(N)=O)[N@@H+]1C[C@@H](CO)[C@@H](O)C1 306753998 1169489220 /nfs/dbraw/zinc/48/92/20/1169489220.db2.gz NHOJOGQDRMDVTJ-VQVTYTSYSA-N 1 1 188.227 -1.855 20 0 AAADMO C[C@H](C(N)=O)[N@H+]1C[C@@H](O)[C@@H](CO)C1 306753996 1169489251 /nfs/dbraw/zinc/48/92/51/1169489251.db2.gz NHOJOGQDRMDVTJ-FSDSQADBSA-N 1 1 188.227 -1.855 20 0 AAADMO C[NH2+]CC(=O)N1CCc2[nH]nnc2C1 306901879 1169491631 /nfs/dbraw/zinc/49/16/31/1169491631.db2.gz HFNQICLDONXOSZ-UHFFFAOYSA-N 1 1 195.226 -1.091 20 0 AAADMO Cc1nc(CNC(=O)C2C[NH2+]C2)n[nH]1 307026454 1169497995 /nfs/dbraw/zinc/49/79/95/1169497995.db2.gz YHWIDXYHGIRGSH-UHFFFAOYSA-N 1 1 195.226 -1.051 20 0 AAADMO O[C@@H]1C[NH2+]C[C@@H]1CN[C@H]1CCOC1 307496020 1169524415 /nfs/dbraw/zinc/52/44/15/1169524415.db2.gz FUCBJETUYNEJLY-HRDYMLBCSA-N 1 1 186.255 -1.055 20 0 AAADMO O[C@@H]1C[NH2+]C[C@@H]1CN[C@@H]1CCOC1 307496021 1169524544 /nfs/dbraw/zinc/52/45/44/1169524544.db2.gz FUCBJETUYNEJLY-IWSPIJDZSA-N 1 1 186.255 -1.055 20 0 AAADMO C[N@@H+](CC(N)=O)C[C@@H]1CCC(=O)N1 308270975 1169548357 /nfs/dbraw/zinc/54/83/57/1169548357.db2.gz SBRAHMOHPBESQM-LURJTMIESA-N 1 1 185.227 -1.318 20 0 AAADMO C[N@H+](CC(N)=O)C[C@@H]1CCC(=O)N1 308270975 1169548360 /nfs/dbraw/zinc/54/83/60/1169548360.db2.gz SBRAHMOHPBESQM-LURJTMIESA-N 1 1 185.227 -1.318 20 0 AAADMO CNC(=O)C[N@H+](CCO)CCCO 379354283 1169573720 /nfs/dbraw/zinc/57/37/20/1169573720.db2.gz IAVXPVQRYDIOFV-UHFFFAOYSA-N 1 1 190.243 -1.591 20 0 AAADMO OCC(CO)[NH2+]Cc1cnns1 379315289 1169569357 /nfs/dbraw/zinc/56/93/57/1169569357.db2.gz ALYBJJHDNYZZKP-UHFFFAOYSA-N 1 1 189.240 -1.019 20 0 AAADMO CNC(=O)C[N@@H+](CCO)CCCO 379354283 1169573724 /nfs/dbraw/zinc/57/37/24/1169573724.db2.gz IAVXPVQRYDIOFV-UHFFFAOYSA-N 1 1 190.243 -1.591 20 0 AAADMO NC(=O)[C@H]1C[N@@H+](CCCO)CCO1 379368893 1169574673 /nfs/dbraw/zinc/57/46/73/1169574673.db2.gz ZHBKXGYVRDXNSS-SSDOTTSWSA-N 1 1 188.227 -1.445 20 0 AAADMO NC(=O)[C@H]1C[N@H+](CCCO)CCO1 379368893 1169574665 /nfs/dbraw/zinc/57/46/65/1169574665.db2.gz ZHBKXGYVRDXNSS-SSDOTTSWSA-N 1 1 188.227 -1.445 20 0 AAADMO COC[C@@H](O)CN(C)C[C@H](O)C[NH3+] 379357985 1169575347 /nfs/dbraw/zinc/57/53/47/1169575347.db2.gz UAZUPCSGUASHAQ-SFYZADRCSA-N 1 1 192.259 -1.755 20 0 AAADMO Cn1ncc(C[NH2+]C[C@H](O)CO)n1 379364959 1169575621 /nfs/dbraw/zinc/57/56/21/1169575621.db2.gz INGQOQIHOHXCLH-ZETCQYMHSA-N 1 1 186.215 -1.742 20 0 AAADMO COC[C@@H](O)CN(C)C[C@@H](O)C[NH3+] 379357986 1169576109 /nfs/dbraw/zinc/57/61/09/1169576109.db2.gz UAZUPCSGUASHAQ-YUMQZZPRSA-N 1 1 192.259 -1.755 20 0 AAADMO NC(=O)[C@@H]1C[N@H+](CCCO)CCO1 379368894 1169576690 /nfs/dbraw/zinc/57/66/90/1169576690.db2.gz ZHBKXGYVRDXNSS-ZETCQYMHSA-N 1 1 188.227 -1.445 20 0 AAADMO NC(=O)[C@@H]1C[N@@H+](CCCO)CCO1 379368894 1169576694 /nfs/dbraw/zinc/57/66/94/1169576694.db2.gz ZHBKXGYVRDXNSS-ZETCQYMHSA-N 1 1 188.227 -1.445 20 0 AAADMO COC[C@H](O)CN(C)C[C@@H](O)C[NH3+] 379357984 1169576846 /nfs/dbraw/zinc/57/68/46/1169576846.db2.gz UAZUPCSGUASHAQ-JGVFFNPUSA-N 1 1 192.259 -1.755 20 0 AAADMO Cn1ncc(C[NH2+]C[C@@H](O)CO)n1 379364958 1169576944 /nfs/dbraw/zinc/57/69/44/1169576944.db2.gz INGQOQIHOHXCLH-SSDOTTSWSA-N 1 1 186.215 -1.742 20 0 AAADMO COC[C@H](O)CN(C)C[C@H](O)C[NH3+] 379357983 1169577257 /nfs/dbraw/zinc/57/72/57/1169577257.db2.gz UAZUPCSGUASHAQ-HTQZYQBOSA-N 1 1 192.259 -1.755 20 0 AAADMO COC[C@H](N)C(=O)N1CC[C@@H]([NH3+])C1 379625562 1169592098 /nfs/dbraw/zinc/59/20/98/1169592098.db2.gz JTCXVZSREVNRAH-RQJHMYQMSA-N 1 1 187.243 -1.480 20 0 AAADMO Cc1nc(CN(C)C[C@@H](O)C[NH3+])n[nH]1 379630624 1169592289 /nfs/dbraw/zinc/59/22/89/1169592289.db2.gz NAGWVUXELXEZSX-ZETCQYMHSA-N 1 1 199.258 -1.135 20 0 AAADMO Cc1nc(CN(C)C[C@H](O)C[NH3+])n[nH]1 379630620 1169592362 /nfs/dbraw/zinc/59/23/62/1169592362.db2.gz NAGWVUXELXEZSX-SSDOTTSWSA-N 1 1 199.258 -1.135 20 0 AAADMO COC[C@H](N)C(=O)N1CC[C@H]([NH3+])C1 379625550 1169593191 /nfs/dbraw/zinc/59/31/91/1169593191.db2.gz JTCXVZSREVNRAH-BQBZGAKWSA-N 1 1 187.243 -1.480 20 0 AAADMO O=C(NCCc1nc[nH]n1)[C@H]1CC[NH2+]1 384744438 1169607823 /nfs/dbraw/zinc/60/78/23/1169607823.db2.gz HTLVGIKDDTZHQE-ZCFIWIBFSA-N 1 1 195.226 -1.175 20 0 AAADMO C[N@H+](CCO)CCS(N)(=O)=O 388126305 1169619518 /nfs/dbraw/zinc/61/95/18/1169619518.db2.gz PRPOBHNGWSXBJE-UHFFFAOYSA-N 1 1 182.245 -1.801 20 0 AAADMO C[N@@H+](CCO)CCS(N)(=O)=O 388126305 1169619522 /nfs/dbraw/zinc/61/95/22/1169619522.db2.gz PRPOBHNGWSXBJE-UHFFFAOYSA-N 1 1 182.245 -1.801 20 0 AAADMO CNC(=O)C[N@H+](C)C[C@H](O)CO 388393909 1169625212 /nfs/dbraw/zinc/62/52/12/1169625212.db2.gz FPLBIICGQQLVFG-LURJTMIESA-N 1 1 176.216 -1.983 20 0 AAADMO CNC(=O)C[N@@H+](C)C[C@H](O)CO 388393909 1169625216 /nfs/dbraw/zinc/62/52/16/1169625216.db2.gz FPLBIICGQQLVFG-LURJTMIESA-N 1 1 176.216 -1.983 20 0 AAADMO CNC(=O)CCC[N@@H+](C)CC(N)=O 388595376 1169628611 /nfs/dbraw/zinc/62/86/11/1169628611.db2.gz NSPKRGNBDMKGFM-UHFFFAOYSA-N 1 1 187.243 -1.070 20 0 AAADMO CC(=O)NCCC[N@H+](C)CC(N)=O 388652183 1169631931 /nfs/dbraw/zinc/63/19/31/1169631931.db2.gz RZICHKQPMXXPIC-UHFFFAOYSA-N 1 1 187.243 -1.070 20 0 AAADMO COC[C@H](N)C(=O)NC(C)(C)C[NH3+] 389244549 1169635959 /nfs/dbraw/zinc/63/59/59/1169635959.db2.gz BKDICTUEJMCDEW-LURJTMIESA-N 1 1 189.259 -1.186 20 0 AAADMO COC[C@H](N)C(=O)NCC[C@H](C)[NH3+] 389357493 1169638405 /nfs/dbraw/zinc/63/84/05/1169638405.db2.gz QXNUNMBTTGWDOJ-BQBZGAKWSA-N 1 1 189.259 -1.186 20 0 AAADMO C[C@@H](O)C[NH2+]Cc1nnnn1C 389327918 1169638498 /nfs/dbraw/zinc/63/84/98/1169638498.db2.gz ADMSRDUJGJKTFZ-RXMQYKEDSA-N 1 1 171.204 -1.320 20 0 AAADMO C[C@H](O)C[NH2+]Cc1nnnn1C 389327920 1169639136 /nfs/dbraw/zinc/63/91/36/1169639136.db2.gz ADMSRDUJGJKTFZ-YFKPBYRVSA-N 1 1 171.204 -1.320 20 0 AAADMO Cn1nnnc1C[NH2+]CCC(N)=O 389312648 1169639216 /nfs/dbraw/zinc/63/92/16/1169639216.db2.gz VLUQMGAUMMAELL-UHFFFAOYSA-N 1 1 184.203 -1.825 20 0 AAADMO COC[C@H](N)C(=O)N[C@@H]1CC[NH2+]C1 389309318 1169639696 /nfs/dbraw/zinc/63/96/96/1169639696.db2.gz OMBBHTKXAFJZLL-RQJHMYQMSA-N 1 1 187.243 -1.562 20 0 AAADMO COC[C@H](N)C(=O)N[C@H]1CC[NH2+]C1 389309311 1169640129 /nfs/dbraw/zinc/64/01/29/1169640129.db2.gz OMBBHTKXAFJZLL-BQBZGAKWSA-N 1 1 187.243 -1.562 20 0 AAADMO CC(=O)NCC[NH2+]Cc1nnnn1C 389388833 1169640351 /nfs/dbraw/zinc/64/03/51/1169640351.db2.gz RHXZWMGMZBYQDY-UHFFFAOYSA-N 1 1 198.230 -1.564 20 0 AAADMO CCc1nc(CNC(=O)C[NH3+])n[nH]1 392459071 1169642541 /nfs/dbraw/zinc/64/25/41/1169642541.db2.gz LTJBEGFIGDAXRS-UHFFFAOYSA-N 1 1 183.215 -1.058 20 0 AAADMO C[N@H+](C[C@H](O)CO)[C@H]1CCNC1=O 393712246 1169644427 /nfs/dbraw/zinc/64/44/27/1169644427.db2.gz BLJPHMPYXGFMLY-BQBZGAKWSA-N 1 1 188.227 -1.840 20 0 AAADMO C[N@@H+](C[C@H](O)CO)[C@H]1CCNC1=O 393712246 1169644436 /nfs/dbraw/zinc/64/44/36/1169644436.db2.gz BLJPHMPYXGFMLY-BQBZGAKWSA-N 1 1 188.227 -1.840 20 0 AAADMO C[N@H+](C[C@H](O)CO)[C@@H]1CCNC1=O 393712247 1169644614 /nfs/dbraw/zinc/64/46/14/1169644614.db2.gz BLJPHMPYXGFMLY-NKWVEPMBSA-N 1 1 188.227 -1.840 20 0 AAADMO C[N@@H+](C[C@H](O)CO)[C@@H]1CCNC1=O 393712247 1169644621 /nfs/dbraw/zinc/64/46/21/1169644621.db2.gz BLJPHMPYXGFMLY-NKWVEPMBSA-N 1 1 188.227 -1.840 20 0 AAADMO CN(C)CC(=O)NC[C@H](O)C[NH3+] 394452866 1169649195 /nfs/dbraw/zinc/64/91/95/1169649195.db2.gz CEILACLFWXIFBK-ZCFIWIBFSA-N 1 1 175.232 -2.016 20 0 AAADMO CN(C)CC(=O)NC[C@@H](O)C[NH3+] 394452864 1169649567 /nfs/dbraw/zinc/64/95/67/1169649567.db2.gz CEILACLFWXIFBK-LURJTMIESA-N 1 1 175.232 -2.016 20 0 AAADMO CO[C@@H](C[NH3+])C(=O)NCc1c[nH]nn1 398325576 1169665646 /nfs/dbraw/zinc/66/56/46/1169665646.db2.gz AKVQVGVCZLHZIQ-LURJTMIESA-N 1 1 199.214 -1.605 20 0 AAADMO COC[C@H]([NH3+])C(=O)NCc1c[nH]nn1 398388948 1169666810 /nfs/dbraw/zinc/66/68/10/1169666810.db2.gz JVOYJRYMFUIFKY-LURJTMIESA-N 1 1 199.214 -1.605 20 0 AAADMO C[C@H](O)C[N@@H+]1C[C@@H](CO)[C@@H](CO)C1 705300796 1169708819 /nfs/dbraw/zinc/70/88/19/1169708819.db2.gz XAAMZFPLCNWCNG-XHNCKOQMSA-N 1 1 189.255 -1.100 20 0 AAADMO [NH3+]C[C@H](O)CC(=O)NCc1cnc[nH]1 705858377 1169711609 /nfs/dbraw/zinc/71/16/09/1169711609.db2.gz JFZQZFLVOWKVEB-SSDOTTSWSA-N 1 1 198.226 -1.264 20 0 AAADMO [NH3+]C[C@@H](O)CC(=O)NCc1cnc[nH]1 705858380 1169711994 /nfs/dbraw/zinc/71/19/94/1169711994.db2.gz JFZQZFLVOWKVEB-ZETCQYMHSA-N 1 1 198.226 -1.264 20 0 AAADMO C[C@@H](O)C[N@@H+]1C[C@@H](CO)[C@@H](CO)C1 707842997 1169717158 /nfs/dbraw/zinc/71/71/58/1169717158.db2.gz XAAMZFPLCNWCNG-HLTSFMKQSA-N 1 1 189.255 -1.100 20 0 AAADMO O=C(Nc1nn[nH]n1)C12CC(C[NH2+]1)C2 709956775 1169727916 /nfs/dbraw/zinc/72/79/16/1169727916.db2.gz YLWKYIRSTMLDED-UHFFFAOYSA-N 1 1 194.198 -1.110 20 0 AAADMO O=C1CC[C@@H]([N@H+]2CC[C@H](O)C2)C(=O)N1 1256543614 1169971062 /nfs/dbraw/zinc/97/10/62/1169971062.db2.gz SPKOZOSVXSYEGW-NKWVEPMBSA-N 1 1 198.222 -1.142 20 0 AAADMO O=C1CC[C@H]([N@H+]2CC[C@H](O)C2)C(=O)N1 1256543605 1169971318 /nfs/dbraw/zinc/97/13/18/1169971318.db2.gz SPKOZOSVXSYEGW-BQBZGAKWSA-N 1 1 198.222 -1.142 20 0 AAADMO NC(=O)C(=O)NCC[NH+]1CC=CC1 1261908166 1170121197 /nfs/dbraw/zinc/12/11/97/1170121197.db2.gz DLDVDIYCYBLNQY-UHFFFAOYSA-N 1 1 183.211 -1.540 20 0 AAADMO C[C@H]([NH3+])C(=O)NC[C@H]1COCCN1 1262009375 1170122376 /nfs/dbraw/zinc/12/23/76/1170122376.db2.gz UWXFPHOPLGQBJG-BQBZGAKWSA-N 1 1 187.243 -1.562 20 0 AAADMO C[C@H]([NH3+])C(=O)NC[C@@H]1COCCN1 1262009376 1170123673 /nfs/dbraw/zinc/12/36/73/1170123673.db2.gz UWXFPHOPLGQBJG-NKWVEPMBSA-N 1 1 187.243 -1.562 20 0 AAADMO NC(=O)C(=O)NCC(F)(F)C[NH3+] 1262007531 1170123965 /nfs/dbraw/zinc/12/39/65/1170123965.db2.gz JDXMVCXPQHLFFO-UHFFFAOYSA-N 1 1 181.142 -1.818 20 0 AAADMO CNC(=O)C(=O)NC[C@H]1CC[N@@H+]1C 1262161094 1170124942 /nfs/dbraw/zinc/12/49/42/1170124942.db2.gz YSZUBZDGZPSEBN-ZCFIWIBFSA-N 1 1 185.227 -1.447 20 0 AAADMO CNC(=O)C(=O)NC[C@H]1CC[N@H+]1C 1262161094 1170124949 /nfs/dbraw/zinc/12/49/49/1170124949.db2.gz YSZUBZDGZPSEBN-ZCFIWIBFSA-N 1 1 185.227 -1.447 20 0 AAADMO CNC(=O)C(=O)NC[C@@H]1CC[N@@H+]1C 1262161093 1170125923 /nfs/dbraw/zinc/12/59/23/1170125923.db2.gz YSZUBZDGZPSEBN-LURJTMIESA-N 1 1 185.227 -1.447 20 0 AAADMO CNC(=O)C(=O)NC[C@@H]1CC[N@H+]1C 1262161093 1170125928 /nfs/dbraw/zinc/12/59/28/1170125928.db2.gz YSZUBZDGZPSEBN-LURJTMIESA-N 1 1 185.227 -1.447 20 0 AAADMO C[C@H](O)[C@@H](O)C[N@H+]1C[C@H](O)[C@H](O)C1 1262230802 1170128034 /nfs/dbraw/zinc/12/80/34/1170128034.db2.gz NHILXFZUECBQJF-DKXJUACHSA-N 1 1 191.227 -2.235 20 0 AAADMO C[C@@H](O)[C@H](O)C[N@H+]1C[C@H](O)[C@H](O)C1 1262230804 1170128752 /nfs/dbraw/zinc/12/87/52/1170128752.db2.gz NHILXFZUECBQJF-XUTVFYLZSA-N 1 1 191.227 -2.235 20 0 AAADMO C[C@@H](O)[C@@H](O)C[N@H+]1C[C@H](O)[C@H](O)C1 1262230801 1170128906 /nfs/dbraw/zinc/12/89/06/1170128906.db2.gz NHILXFZUECBQJF-CWKFCGSDSA-N 1 1 191.227 -2.235 20 0 AAADMO C[C@H](O)[C@H](O)C[N@H+]1C[C@H](O)[C@H](O)C1 1262230803 1170129044 /nfs/dbraw/zinc/12/90/44/1170129044.db2.gz NHILXFZUECBQJF-FKSUSPILSA-N 1 1 191.227 -2.235 20 0 AAADMO CNC(=O)C[N@@H+]1CC[C@@H]1CO 1262331548 1170129160 /nfs/dbraw/zinc/12/91/60/1170129160.db2.gz GHTZAZMUOOZDAF-ZCFIWIBFSA-N 1 1 158.201 -1.201 20 0 AAADMO CNC(=O)C[N@H+]1CC[C@@H]1CO 1262331548 1170129164 /nfs/dbraw/zinc/12/91/64/1170129164.db2.gz GHTZAZMUOOZDAF-ZCFIWIBFSA-N 1 1 158.201 -1.201 20 0 AAADMO CNC(=O)C[N@@H+]1CC[C@H]1CO 1262331547 1170129543 /nfs/dbraw/zinc/12/95/43/1170129543.db2.gz GHTZAZMUOOZDAF-LURJTMIESA-N 1 1 158.201 -1.201 20 0 AAADMO CNC(=O)C[N@H+]1CC[C@H]1CO 1262331547 1170129548 /nfs/dbraw/zinc/12/95/48/1170129548.db2.gz GHTZAZMUOOZDAF-LURJTMIESA-N 1 1 158.201 -1.201 20 0 AAADMO CCC[NH2+]CCNC(=O)[C@H](N)CO 1263103593 1170139370 /nfs/dbraw/zinc/13/93/70/1170139370.db2.gz FDWOXXQBEXDDKW-SSDOTTSWSA-N 1 1 189.259 -1.578 20 0 AAADMO C[C@@H]([NH3+])C(=O)N1CCNC[C@@H]1CO 1263180320 1170140164 /nfs/dbraw/zinc/14/01/64/1170140164.db2.gz JGSSKCWQIGVVLV-RNFRBKRXSA-N 1 1 187.243 -1.874 20 0 AAADMO C[NH2+]CC(=O)N1CCNC[C@H]1CO 1263180119 1170140178 /nfs/dbraw/zinc/14/01/78/1170140178.db2.gz DWCCWLLHDRMUAW-ZETCQYMHSA-N 1 1 187.243 -2.002 20 0 AAADMO C[C@@H]([NH3+])C(=O)N1CCNC[C@H]1CO 1263180321 1170140267 /nfs/dbraw/zinc/14/02/67/1170140267.db2.gz JGSSKCWQIGVVLV-RQJHMYQMSA-N 1 1 187.243 -1.874 20 0 AAADMO [NH3+]CCC(=O)N1CCNC[C@@H]1CO 1263180105 1170140478 /nfs/dbraw/zinc/14/04/78/1170140478.db2.gz DREZDRRFLXVCON-SSDOTTSWSA-N 1 1 187.243 -1.872 20 0 AAADMO [NH3+]CCC(=O)N1CCNC[C@H]1CO 1263180106 1170140491 /nfs/dbraw/zinc/14/04/91/1170140491.db2.gz DREZDRRFLXVCON-ZETCQYMHSA-N 1 1 187.243 -1.872 20 0 AAADMO C[C@@H](C(=O)NC[C@@H](O)C[NH3+])N(C)C 1263159220 1170141047 /nfs/dbraw/zinc/14/10/47/1170141047.db2.gz VUGSSXGNIVVFTP-BQBZGAKWSA-N 1 1 189.259 -1.628 20 0 AAADMO C[C@@H](C(=O)NC[C@H](O)C[NH3+])N(C)C 1263159221 1170141233 /nfs/dbraw/zinc/14/12/33/1170141233.db2.gz VUGSSXGNIVVFTP-NKWVEPMBSA-N 1 1 189.259 -1.628 20 0 AAADMO C[NH2+]CC(=O)N1CCNC[C@@H]1CO 1263180118 1170141614 /nfs/dbraw/zinc/14/16/14/1170141614.db2.gz DWCCWLLHDRMUAW-SSDOTTSWSA-N 1 1 187.243 -2.002 20 0 AAADMO COC[C@H](N)C(=O)N[C@H]1C[C@H]([NH3+])C1 1263320054 1170142523 /nfs/dbraw/zinc/14/25/23/1170142523.db2.gz LCENGROIBKNJSK-ACZMJKKPSA-N 1 1 187.243 -1.434 20 0 AAADMO CC[NH+]1CC(NC(=O)CNC(C)=O)C1 1267635486 1170152983 /nfs/dbraw/zinc/15/29/83/1170152983.db2.gz FFXXSRCMVCYTCR-UHFFFAOYSA-N 1 1 199.254 -1.057 20 0 AAADMO C[N@@H+](CCC(N)=O)C[C@H]1CNC(=O)C1 1307747489 1170183197 /nfs/dbraw/zinc/18/31/97/1170183197.db2.gz IPMQGLCXKRNRRA-SSDOTTSWSA-N 1 1 199.254 -1.070 20 0 AAADMO C[N@@H+](CCC(N)=O)C[C@@H]1CNC(=O)C1 1307747502 1170184523 /nfs/dbraw/zinc/18/45/23/1170184523.db2.gz IPMQGLCXKRNRRA-ZETCQYMHSA-N 1 1 199.254 -1.070 20 0 AAADMO CNC(=O)C[N@H+](C)CCn1cncn1 1318188841 1170195335 /nfs/dbraw/zinc/19/53/35/1170195335.db2.gz CIPZQKAHDFNXSK-UHFFFAOYSA-N 1 1 197.242 -1.044 20 0 AAADMO CNC(=O)C[N@@H+](C)CCn1cncn1 1318188841 1170195337 /nfs/dbraw/zinc/19/53/37/1170195337.db2.gz CIPZQKAHDFNXSK-UHFFFAOYSA-N 1 1 197.242 -1.044 20 0 AAADMO C[N@@H+](CCO)CCCS(N)(=O)=O 1319064646 1170199897 /nfs/dbraw/zinc/19/98/97/1170199897.db2.gz BVFZDBYKOSSXRB-UHFFFAOYSA-N 1 1 196.272 -1.411 20 0 AAADMO CNC(=O)C[N@H+]1CC[C@@H](CC(N)=O)C1 1325344543 1170231307 /nfs/dbraw/zinc/23/13/07/1170231307.db2.gz DEZSNCUEWCFVFC-ZETCQYMHSA-N 1 1 199.254 -1.070 20 0 AAADMO CNC(=O)C[N@H+]1CC[C@H](CC(N)=O)C1 1325344542 1170233804 /nfs/dbraw/zinc/23/38/04/1170233804.db2.gz DEZSNCUEWCFVFC-SSDOTTSWSA-N 1 1 199.254 -1.070 20 0 AAADMO C[C@@H]([NH3+])Cn1nnnc1CN 1326018804 1170234297 /nfs/dbraw/zinc/23/42/97/1170234297.db2.gz QGQNHEFJOPNXAX-SCSAIBSYSA-N 1 1 156.193 -1.521 20 0 AAADMO C[C@H]([NH3+])Cn1nnnc1CN 1326018791 1170235419 /nfs/dbraw/zinc/23/54/19/1170235419.db2.gz QGQNHEFJOPNXAX-BYPYZUCNSA-N 1 1 156.193 -1.521 20 0 AAADMO CCN(C)C(=O)Cn1nnnc1C[NH3+] 1326051805 1170236851 /nfs/dbraw/zinc/23/68/51/1170236851.db2.gz FZVMBWNRVWVQCA-UHFFFAOYSA-N 1 1 198.230 -1.390 20 0 AAADMO C[NH2+]C[C@H](O)CN[C@@H](C)[C@H](C)O 1326201229 1170239027 /nfs/dbraw/zinc/23/90/27/1170239027.db2.gz VADNZQWCWMPKDA-FXQIFTODSA-N 1 1 176.260 -1.074 20 0 AAADMO C[NH2+]C[C@H](O)CN[C@H](C)[C@@H](C)O 1326201230 1170239552 /nfs/dbraw/zinc/23/95/52/1170239552.db2.gz VADNZQWCWMPKDA-PRJMDXOYSA-N 1 1 176.260 -1.074 20 0 AAADMO C[NH2+]CCCn1nnnc1CN 1326328403 1170239723 /nfs/dbraw/zinc/23/97/23/1170239723.db2.gz AOJGPROAYLGKIX-UHFFFAOYSA-N 1 1 170.220 -1.259 20 0 AAADMO C[NH2+]C[C@H](O)CN[C@H](C)[C@H](C)O 1326201209 1170239763 /nfs/dbraw/zinc/23/97/63/1170239763.db2.gz VADNZQWCWMPKDA-CSMHCCOUSA-N 1 1 176.260 -1.074 20 0 AAADMO C[NH2+]C[C@H](O)CN[C@@H](C)[C@@H](C)O 1326201231 1170240070 /nfs/dbraw/zinc/24/00/70/1170240070.db2.gz VADNZQWCWMPKDA-RNJXMRFFSA-N 1 1 176.260 -1.074 20 0 AAADMO CN(CCc1c[nH]nn1)CC(N)=O 1327499943 1170250667 /nfs/dbraw/zinc/25/06/67/1170250667.db2.gz RQRDAIACFUQIED-UHFFFAOYSA-N 1 1 183.215 -1.236 20 0 AAADMO CNC(=O)C(=O)NC[C@H]1CC[N@@H+](C)C1 1327635164 1170252626 /nfs/dbraw/zinc/25/26/26/1170252626.db2.gz CAGWMFGCVGXPAV-SSDOTTSWSA-N 1 1 199.254 -1.200 20 0 AAADMO CNC(=O)C(=O)NC[C@@H]1CC[N@@H+](C)C1 1327635167 1170253425 /nfs/dbraw/zinc/25/34/25/1170253425.db2.gz CAGWMFGCVGXPAV-ZETCQYMHSA-N 1 1 199.254 -1.200 20 0 AAADMO [NH3+]C1CCN(C(=O)C2(O)CNC2)CC1 1327915741 1170257504 /nfs/dbraw/zinc/25/75/04/1170257504.db2.gz DHTZQMKBKMKOLI-UHFFFAOYSA-N 1 1 199.254 -1.730 20 0 AAADMO [NH3+]Cc1nnnn1CC(=O)NC1CC1 1328189795 1170259657 /nfs/dbraw/zinc/25/96/57/1170259657.db2.gz MBBHKPUCFNMOFC-UHFFFAOYSA-N 1 1 196.214 -1.590 20 0 AAADMO COC(=O)C[C@H](N)C(=O)NCC[NH3+] 1328205614 1170259688 /nfs/dbraw/zinc/25/96/88/1170259688.db2.gz ODUZVHCANLHQPX-YFKPBYRVSA-N 1 1 189.215 -2.048 20 0 AAADMO C[N@@H+](CC(N)=O)C[C@H]1COCCO1 1328430280 1170261936 /nfs/dbraw/zinc/26/19/36/1170261936.db2.gz XIXNBLCHUDDHIH-ZETCQYMHSA-N 1 1 188.227 -1.181 20 0 AAADMO C[N@H+](CC(N)=O)C[C@H]1COCCO1 1328430280 1170261940 /nfs/dbraw/zinc/26/19/40/1170261940.db2.gz XIXNBLCHUDDHIH-ZETCQYMHSA-N 1 1 188.227 -1.181 20 0 AAADMO C[N@@H+](CC(N)=O)C[C@@H]1COCCO1 1328430279 1170262028 /nfs/dbraw/zinc/26/20/28/1170262028.db2.gz XIXNBLCHUDDHIH-SSDOTTSWSA-N 1 1 188.227 -1.181 20 0 AAADMO C[N@H+](CC(N)=O)C[C@@H]1COCCO1 1328430279 1170262031 /nfs/dbraw/zinc/26/20/31/1170262031.db2.gz XIXNBLCHUDDHIH-SSDOTTSWSA-N 1 1 188.227 -1.181 20 0 AAADMO [NH3+]CCN(CCO)Cc1nnc[nH]1 1328437628 1170262445 /nfs/dbraw/zinc/26/24/45/1170262445.db2.gz QBXKMSISNGYNSE-UHFFFAOYSA-N 1 1 185.231 -1.442 20 0 AAADMO CN(CC[NH3+])C(=O)CNC(=O)CN 1329372602 1170270427 /nfs/dbraw/zinc/27/04/27/1170270427.db2.gz XSWYDWYKJKEEHU-UHFFFAOYSA-N 1 1 188.231 -2.522 20 0 AAADMO [NH3+]CCCCNC(=O)C1(O)CNC1 1329937920 1170274590 /nfs/dbraw/zinc/27/45/90/1170274590.db2.gz PXWFRECBUUOARG-UHFFFAOYSA-N 1 1 187.243 -1.824 20 0 AAADMO [NH3+][C@H]1CCN(C(=O)Cc2ncn[nH]2)C1 1330593155 1170278644 /nfs/dbraw/zinc/27/86/44/1170278644.db2.gz KUJVXRXUMLQRPE-LURJTMIESA-N 1 1 195.226 -1.093 20 0 AAADMO C[NH2+]CCNC(=O)Cc1nnc[nH]1 1330574109 1170278933 /nfs/dbraw/zinc/27/89/33/1170278933.db2.gz PMLQKPSSSUDPJX-UHFFFAOYSA-N 1 1 183.215 -1.317 20 0 AAADMO [NH3+]CCNC(=O)C1(O)CNC1 1330584842 1170280584 /nfs/dbraw/zinc/28/05/84/1170280584.db2.gz OIWXMSQEURDDOK-UHFFFAOYSA-N 1 1 159.189 -2.604 20 0 AAADMO CNC(=O)C[N@@H+]1CCCN(C=O)CC1 1331334214 1170289239 /nfs/dbraw/zinc/28/92/39/1170289239.db2.gz MIWFJJALAQVXHV-UHFFFAOYSA-N 1 1 199.254 -1.104 20 0 AAADMO CNC(=O)C[N@H+]1CCCN(C=O)CC1 1331334214 1170289245 /nfs/dbraw/zinc/28/92/45/1170289245.db2.gz MIWFJJALAQVXHV-UHFFFAOYSA-N 1 1 199.254 -1.104 20 0 AAADMO C[C@H](C[NH3+])NC(=O)Cc1nnc[nH]1 1331708464 1170293898 /nfs/dbraw/zinc/29/38/98/1170293898.db2.gz UBWWDAFQRCOKAV-RXMQYKEDSA-N 1 1 183.215 -1.189 20 0 AAADMO O=C1NC[C@H]2C[N@H+](CCO)CCN12 1331748976 1170295930 /nfs/dbraw/zinc/29/59/30/1170295930.db2.gz DZHOPBQEHZAOKJ-ZETCQYMHSA-N 1 1 185.227 -1.312 20 0 AAADMO O=C1NC[C@H]2C[N@@H+](CCO)CCN12 1331748976 1170295934 /nfs/dbraw/zinc/29/59/34/1170295934.db2.gz DZHOPBQEHZAOKJ-ZETCQYMHSA-N 1 1 185.227 -1.312 20 0 AAADMO O=C1NC[C@@H]2C[N@H+](CCO)CCN12 1331748968 1170296654 /nfs/dbraw/zinc/29/66/54/1170296654.db2.gz DZHOPBQEHZAOKJ-SSDOTTSWSA-N 1 1 185.227 -1.312 20 0 AAADMO O=C1NC[C@@H]2C[N@@H+](CCO)CCN12 1331748968 1170296658 /nfs/dbraw/zinc/29/66/58/1170296658.db2.gz DZHOPBQEHZAOKJ-SSDOTTSWSA-N 1 1 185.227 -1.312 20 0 AAADMO CCCNC(=O)Cn1nnnc1C[NH3+] 1332134729 1170297676 /nfs/dbraw/zinc/29/76/76/1170297676.db2.gz FEEINYMUMQFUAX-UHFFFAOYSA-N 1 1 198.230 -1.342 20 0 AAADMO [NH3+][C@@H]1C[C@@H]1C(=O)N1CCNCC1 1332071938 1170298164 /nfs/dbraw/zinc/29/81/64/1170298164.db2.gz YICFANAJJFZUON-NKWVEPMBSA-N 1 1 169.228 -1.235 20 0 AAADMO [NH3+]Cc1nnnn1CC(=O)C(F)F 1332142548 1170298812 /nfs/dbraw/zinc/29/88/12/1170298812.db2.gz XAPZQWLGLVGGJP-UHFFFAOYSA-N 1 1 191.141 -1.034 20 0 AAADMO C[N@@H+]1CC=C(CNC(=O)C(N)=O)CC1 1332455363 1170306757 /nfs/dbraw/zinc/30/67/57/1170306757.db2.gz JMTIXZSTCXYFPS-UHFFFAOYSA-N 1 1 197.238 -1.150 20 0 AAADMO C[N@@H+]1CC[C@@H]1CNC(=O)C(N)=O 1332925083 1170313872 /nfs/dbraw/zinc/31/38/72/1170313872.db2.gz AHFBCHARPKOAFC-RXMQYKEDSA-N 1 1 171.200 -1.708 20 0 AAADMO C[N@H+]1CC[C@@H]1CNC(=O)C(N)=O 1332925083 1170313879 /nfs/dbraw/zinc/31/38/79/1170313879.db2.gz AHFBCHARPKOAFC-RXMQYKEDSA-N 1 1 171.200 -1.708 20 0 AAADMO C[C@@H](C[NH3+])NC(=O)Cc1nnc[nH]1 1332976912 1170314257 /nfs/dbraw/zinc/31/42/57/1170314257.db2.gz UBWWDAFQRCOKAV-YFKPBYRVSA-N 1 1 183.215 -1.189 20 0 AAADMO [NH3+][C@@H]1CCN(C(=O)Cc2ncn[nH]2)C1 1332958508 1170314916 /nfs/dbraw/zinc/31/49/16/1170314916.db2.gz KUJVXRXUMLQRPE-ZCFIWIBFSA-N 1 1 195.226 -1.093 20 0 AAADMO C[N@@H+]1CC[C@H]1CNC(=O)C(N)=O 1332925084 1170315023 /nfs/dbraw/zinc/31/50/23/1170315023.db2.gz AHFBCHARPKOAFC-YFKPBYRVSA-N 1 1 171.200 -1.708 20 0 AAADMO C[N@H+]1CC[C@H]1CNC(=O)C(N)=O 1332925084 1170315031 /nfs/dbraw/zinc/31/50/31/1170315031.db2.gz AHFBCHARPKOAFC-YFKPBYRVSA-N 1 1 171.200 -1.708 20 0 AAADMO CN(CC[NH3+])C(=O)Cc1ncn[nH]1 1332975918 1170315215 /nfs/dbraw/zinc/31/52/15/1170315215.db2.gz LKVVAZZHVMBWDO-UHFFFAOYSA-N 1 1 183.215 -1.236 20 0 AAADMO C[C@@H](O)[C@@H](O)C[N@H+](C)CC(N)=O 1333046970 1170315628 /nfs/dbraw/zinc/31/56/28/1170315628.db2.gz GJKYFUAEUATDAY-RITPCOANSA-N 1 1 176.216 -1.855 20 0 AAADMO C[C@@H](O)[C@@H](O)C[N@@H+](C)CC(N)=O 1333046970 1170315633 /nfs/dbraw/zinc/31/56/33/1170315633.db2.gz GJKYFUAEUATDAY-RITPCOANSA-N 1 1 176.216 -1.855 20 0 AAADMO C[C@H](O)[C@@H](O)C[N@H+](C)CC(N)=O 1333046971 1170316237 /nfs/dbraw/zinc/31/62/37/1170316237.db2.gz GJKYFUAEUATDAY-WDSKDSINSA-N 1 1 176.216 -1.855 20 0 AAADMO C[C@H](O)[C@@H](O)C[N@@H+](C)CC(N)=O 1333046971 1170316245 /nfs/dbraw/zinc/31/62/45/1170316245.db2.gz GJKYFUAEUATDAY-WDSKDSINSA-N 1 1 176.216 -1.855 20 0 AAADMO [NH3+][C@H]1C[C@H](CNC(=O)C2(O)CNC2)C1 1332994000 1170316898 /nfs/dbraw/zinc/31/68/98/1170316898.db2.gz NGVVTLYEFZKNAU-LJGSYFOKSA-N 1 1 199.254 -1.826 20 0 AAADMO C[C@@H](O)[C@H](O)C[N@H+](C)CC(N)=O 1333046968 1170317291 /nfs/dbraw/zinc/31/72/91/1170317291.db2.gz GJKYFUAEUATDAY-PHDIDXHHSA-N 1 1 176.216 -1.855 20 0 AAADMO C[C@@H](O)[C@H](O)C[N@@H+](C)CC(N)=O 1333046968 1170317298 /nfs/dbraw/zinc/31/72/98/1170317298.db2.gz GJKYFUAEUATDAY-PHDIDXHHSA-N 1 1 176.216 -1.855 20 0 AAADMO C[C@H](O)[C@H](O)C[N@H+](C)CC(N)=O 1333046948 1170318022 /nfs/dbraw/zinc/31/80/22/1170318022.db2.gz GJKYFUAEUATDAY-NTSWFWBYSA-N 1 1 176.216 -1.855 20 0 AAADMO C[C@H](O)[C@H](O)C[N@@H+](C)CC(N)=O 1333046948 1170318030 /nfs/dbraw/zinc/31/80/30/1170318030.db2.gz GJKYFUAEUATDAY-NTSWFWBYSA-N 1 1 176.216 -1.855 20 0 AAADMO C[N@H+](CCO)CCNS(N)(=O)=O 1333124666 1170318899 /nfs/dbraw/zinc/31/88/99/1170318899.db2.gz KECAEDZRJRQANP-UHFFFAOYSA-N 1 1 197.260 -2.296 20 0 AAADMO C[N@@H+](CCO)CCNS(N)(=O)=O 1333124666 1170318903 /nfs/dbraw/zinc/31/89/03/1170318903.db2.gz KECAEDZRJRQANP-UHFFFAOYSA-N 1 1 197.260 -2.296 20 0 AAADMO C[NH2+]CC(=O)NC[C@@H]1COCCN1 1333351432 1170322239 /nfs/dbraw/zinc/32/22/39/1170322239.db2.gz HTDASXVHMWTZMF-SSDOTTSWSA-N 1 1 187.243 -1.690 20 0 AAADMO O=C(Cc1nnc[nH]1)N[C@@H]1CC[NH2+]C1 1333354440 1170322678 /nfs/dbraw/zinc/32/26/78/1170322678.db2.gz OHHSKWZNKPNJDA-ZCFIWIBFSA-N 1 1 195.226 -1.175 20 0 AAADMO [NH3+]CCC(=O)NC[C@H]1COCCN1 1333351470 1170323028 /nfs/dbraw/zinc/32/30/28/1170323028.db2.gz ICTPVGWCIGCVML-ZETCQYMHSA-N 1 1 187.243 -1.560 20 0 AAADMO C[NH2+]CC(=O)NC[C@H]1COCCN1 1333351434 1170323405 /nfs/dbraw/zinc/32/34/05/1170323405.db2.gz HTDASXVHMWTZMF-ZETCQYMHSA-N 1 1 187.243 -1.690 20 0 AAADMO [NH3+]CCC(=O)NC[C@@H]1COCCN1 1333351469 1170323503 /nfs/dbraw/zinc/32/35/03/1170323503.db2.gz ICTPVGWCIGCVML-SSDOTTSWSA-N 1 1 187.243 -1.560 20 0 AAADMO O=C1CC[C@@H]([N@H+]2CC[C@@H]2CO)C(=O)N1 1333453979 1170325467 /nfs/dbraw/zinc/32/54/67/1170325467.db2.gz YLUODOJMCKQQCU-RNFRBKRXSA-N 1 1 198.222 -1.142 20 0 AAADMO O=C1CC[C@@H]([N@@H+]2CC[C@@H]2CO)C(=O)N1 1333453979 1170325473 /nfs/dbraw/zinc/32/54/73/1170325473.db2.gz YLUODOJMCKQQCU-RNFRBKRXSA-N 1 1 198.222 -1.142 20 0 AAADMO O=C1CC[C@H]([N@H+]2CC[C@@H]2CO)C(=O)N1 1333453980 1170325843 /nfs/dbraw/zinc/32/58/43/1170325843.db2.gz YLUODOJMCKQQCU-RQJHMYQMSA-N 1 1 198.222 -1.142 20 0 AAADMO O=C1CC[C@H]([N@@H+]2CC[C@@H]2CO)C(=O)N1 1333453980 1170325851 /nfs/dbraw/zinc/32/58/51/1170325851.db2.gz YLUODOJMCKQQCU-RQJHMYQMSA-N 1 1 198.222 -1.142 20 0 AAADMO O=C1CC[C@H]([N@H+]2CC[C@H]2CO)C(=O)N1 1333453977 1170326709 /nfs/dbraw/zinc/32/67/09/1170326709.db2.gz YLUODOJMCKQQCU-BQBZGAKWSA-N 1 1 198.222 -1.142 20 0 AAADMO O=C1CC[C@H]([N@@H+]2CC[C@H]2CO)C(=O)N1 1333453977 1170326714 /nfs/dbraw/zinc/32/67/14/1170326714.db2.gz YLUODOJMCKQQCU-BQBZGAKWSA-N 1 1 198.222 -1.142 20 0 AAADMO O=C1CC[C@@H]([N@H+]2CC[C@H]2CO)C(=O)N1 1333453978 1170326857 /nfs/dbraw/zinc/32/68/57/1170326857.db2.gz YLUODOJMCKQQCU-NKWVEPMBSA-N 1 1 198.222 -1.142 20 0 AAADMO O=C1CC[C@@H]([N@@H+]2CC[C@H]2CO)C(=O)N1 1333453978 1170326864 /nfs/dbraw/zinc/32/68/64/1170326864.db2.gz YLUODOJMCKQQCU-NKWVEPMBSA-N 1 1 198.222 -1.142 20 0 AAADMO CC[N@@H+](CC(N)=O)C[C@H](O)[C@H](C)O 1334872201 1170347001 /nfs/dbraw/zinc/34/70/01/1170347001.db2.gz YPSNUPQPEOJSEF-BQBZGAKWSA-N 1 1 190.243 -1.465 20 0 AAADMO CC[N@H+](CC(N)=O)C[C@H](O)[C@H](C)O 1334872201 1170347008 /nfs/dbraw/zinc/34/70/08/1170347008.db2.gz YPSNUPQPEOJSEF-BQBZGAKWSA-N 1 1 190.243 -1.465 20 0 AAADMO CN(CC(N)=O)c1nc(N)nc(N)[nH+]1 1334907432 1170347117 /nfs/dbraw/zinc/34/71/17/1170347117.db2.gz RCERDRHXCJDJDC-UHFFFAOYSA-N 1 1 197.202 -2.043 20 0 AAADMO CC[N@@H+](CC(N)=O)C[C@@H](O)[C@H](C)O 1334872202 1170347842 /nfs/dbraw/zinc/34/78/42/1170347842.db2.gz YPSNUPQPEOJSEF-NKWVEPMBSA-N 1 1 190.243 -1.465 20 0 AAADMO CC[N@H+](CC(N)=O)C[C@@H](O)[C@H](C)O 1334872202 1170347850 /nfs/dbraw/zinc/34/78/50/1170347850.db2.gz YPSNUPQPEOJSEF-NKWVEPMBSA-N 1 1 190.243 -1.465 20 0 AAADMO CC[N@@H+](CC(N)=O)C[C@@H](O)[C@@H](C)O 1334872203 1170347861 /nfs/dbraw/zinc/34/78/61/1170347861.db2.gz YPSNUPQPEOJSEF-RNFRBKRXSA-N 1 1 190.243 -1.465 20 0 AAADMO CC[N@H+](CC(N)=O)C[C@@H](O)[C@@H](C)O 1334872203 1170347867 /nfs/dbraw/zinc/34/78/67/1170347867.db2.gz YPSNUPQPEOJSEF-RNFRBKRXSA-N 1 1 190.243 -1.465 20 0 AAADMO CC[N@@H+](CC(N)=O)C[C@H](O)[C@@H](C)O 1334872204 1170348269 /nfs/dbraw/zinc/34/82/69/1170348269.db2.gz YPSNUPQPEOJSEF-RQJHMYQMSA-N 1 1 190.243 -1.465 20 0 AAADMO CC[N@H+](CC(N)=O)C[C@H](O)[C@@H](C)O 1334872204 1170348274 /nfs/dbraw/zinc/34/82/74/1170348274.db2.gz YPSNUPQPEOJSEF-RQJHMYQMSA-N 1 1 190.243 -1.465 20 0 AAADMO C[N@@H+](CCC(N)=O)C[C@H](O)CO 1334907879 1170348538 /nfs/dbraw/zinc/34/85/38/1170348538.db2.gz KUHAZOJORFYNLQ-LURJTMIESA-N 1 1 176.216 -1.853 20 0 AAADMO NC(=O)CC[N@H+]1CC[C@@H]1CO 1335161206 1170350513 /nfs/dbraw/zinc/35/05/13/1170350513.db2.gz ZYTCBGRUGVFBDM-ZCFIWIBFSA-N 1 1 158.201 -1.072 20 0 AAADMO NC(=O)CC[N@H+]1CC[C@H]1CO 1335161205 1170350570 /nfs/dbraw/zinc/35/05/70/1170350570.db2.gz ZYTCBGRUGVFBDM-LURJTMIESA-N 1 1 158.201 -1.072 20 0 AAADMO C[NH2+][C@H](C)CCNC(=O)[C@H](N)CO 1335307975 1170352364 /nfs/dbraw/zinc/35/23/64/1170352364.db2.gz IDVIJAIFXSCJEW-RNFRBKRXSA-N 1 1 189.259 -1.580 20 0 AAADMO C[C@@H]([NH2+]CCC(N)=O)c1nnnn1C 1335318918 1170353166 /nfs/dbraw/zinc/35/31/66/1170353166.db2.gz ZIRJNSDRYMRFND-RXMQYKEDSA-N 1 1 198.230 -1.264 20 0 AAADMO C[C@@H](C[NH3+])N(C)C(=O)[C@H](N)CO 1335307048 1170353312 /nfs/dbraw/zinc/35/33/12/1170353312.db2.gz CCXMVGUQTWAWBS-NTSWFWBYSA-N 1 1 175.232 -1.888 20 0 AAADMO C[C@H]([NH2+]CCC(N)=O)c1nnnn1C 1335318943 1170353345 /nfs/dbraw/zinc/35/33/45/1170353345.db2.gz ZIRJNSDRYMRFND-YFKPBYRVSA-N 1 1 198.230 -1.264 20 0 AAADMO [NH3+]CCNC(=O)CCc1c[nH]nn1 1335307518 1170353839 /nfs/dbraw/zinc/35/38/39/1170353839.db2.gz FIBBJCCGEJYZRU-UHFFFAOYSA-N 1 1 183.215 -1.188 20 0 AAADMO [NH3+]CCNC(=O)CCc1cnn[nH]1 1335307518 1170353846 /nfs/dbraw/zinc/35/38/46/1170353846.db2.gz FIBBJCCGEJYZRU-UHFFFAOYSA-N 1 1 183.215 -1.188 20 0 AAADMO C[C@H](C[NH3+])N(C)C(=O)[C@H](N)CO 1335307053 1170354154 /nfs/dbraw/zinc/35/41/54/1170354154.db2.gz CCXMVGUQTWAWBS-PHDIDXHHSA-N 1 1 175.232 -1.888 20 0 AAADMO C[NH2+][C@@H](C)CCNC(=O)[C@H](N)CO 1335307974 1170354229 /nfs/dbraw/zinc/35/42/29/1170354229.db2.gz IDVIJAIFXSCJEW-NKWVEPMBSA-N 1 1 189.259 -1.580 20 0 AAADMO O=C(CO)NCC[N@H+]1CC[C@@H](O)C1 1335352119 1170354914 /nfs/dbraw/zinc/35/49/14/1170354914.db2.gz BHJYEACFDAGVKD-SSDOTTSWSA-N 1 1 188.227 -1.839 20 0 AAADMO C[N@@H+](C[C@H](O)CO)C1CC(O)C1 1335786168 1170359053 /nfs/dbraw/zinc/35/90/53/1170359053.db2.gz SEOKFJMAHWLOAI-RRQHEKLDSA-N 1 1 175.228 -1.205 20 0 AAADMO CC[NH2+]CCNC(=O)[C@H](N)CO 1335841789 1170360059 /nfs/dbraw/zinc/36/00/59/1170360059.db2.gz HGRVSXQLAFZFDH-ZCFIWIBFSA-N 1 1 175.232 -1.968 20 0 AAADMO N[C@H](CO)C(=O)N[C@@H]1CCC[NH2+]C1 1335844960 1170362905 /nfs/dbraw/zinc/36/29/05/1170362905.db2.gz ZNBSBMBUTDRZBW-RNFRBKRXSA-N 1 1 187.243 -1.826 20 0 AAADMO N[C@H](CO)C(=O)N[C@H]1CCC[NH2+]C1 1335844952 1170363498 /nfs/dbraw/zinc/36/34/98/1170363498.db2.gz ZNBSBMBUTDRZBW-NKWVEPMBSA-N 1 1 187.243 -1.826 20 0 AAADMO NC(=O)C(=O)N[C@H]1CC[N@H+](C2CC2)C1 1335973237 1170365814 /nfs/dbraw/zinc/36/58/14/1170365814.db2.gz GZIRLEXDRNIJQX-LURJTMIESA-N 1 1 197.238 -1.175 20 0 AAADMO NC(=O)C(=O)N[C@@H]1CC[N@H+](C2CC2)C1 1335973238 1170366133 /nfs/dbraw/zinc/36/61/33/1170366133.db2.gz GZIRLEXDRNIJQX-ZCFIWIBFSA-N 1 1 197.238 -1.175 20 0 AAADMO NC(=O)C(=O)NCC[NH+]1CCC1 1335988896 1170367037 /nfs/dbraw/zinc/36/70/37/1170367037.db2.gz AXRSNGKWOSSTFA-UHFFFAOYSA-N 1 1 171.200 -1.706 20 0 AAADMO C[NH2+][C@H]1CCN(C(=O)[C@H](N)CO)C1 1336686569 1170375778 /nfs/dbraw/zinc/37/57/78/1170375778.db2.gz FNLWPLMGWFENGJ-NKWVEPMBSA-N 1 1 187.243 -1.874 20 0 AAADMO C[NH2+][C@@H]1CCN(C(=O)[C@H](N)CO)C1 1336686570 1170375984 /nfs/dbraw/zinc/37/59/84/1170375984.db2.gz FNLWPLMGWFENGJ-RNFRBKRXSA-N 1 1 187.243 -1.874 20 0 AAADMO N[C@H](CO)C(=O)NCC[NH2+]C1CC1 1336686855 1170376372 /nfs/dbraw/zinc/37/63/72/1170376372.db2.gz ILALEDKZPLLFCO-SSDOTTSWSA-N 1 1 187.243 -1.826 20 0 AAADMO C[C@H]([NH3+])CNC(=O)Cc1nnc[nH]1 1336723718 1170379112 /nfs/dbraw/zinc/37/91/12/1170379112.db2.gz ZYAHNTPYVPCDEM-YFKPBYRVSA-N 1 1 183.215 -1.189 20 0 AAADMO C[C@@H]([NH3+])CNC(=O)Cc1nnc[nH]1 1336723717 1170379463 /nfs/dbraw/zinc/37/94/63/1170379463.db2.gz ZYAHNTPYVPCDEM-RXMQYKEDSA-N 1 1 183.215 -1.189 20 0 AAADMO O=C(Cc1nnc[nH]1)N[C@H]1CC[NH2+]C1 1336732312 1170379628 /nfs/dbraw/zinc/37/96/28/1170379628.db2.gz OHHSKWZNKPNJDA-LURJTMIESA-N 1 1 195.226 -1.175 20 0 AAADMO C[C@@H]1C[NH2+]CCN1C(=O)[C@H](N)CO 1340261938 1170424809 /nfs/dbraw/zinc/42/48/09/1170424809.db2.gz KQKFMIXVJHZXIP-RNFRBKRXSA-N 1 1 187.243 -1.874 20 0 AAADMO COC[C@H](N)C(=O)N(C)CC[NH3+] 1340333305 1170425658 /nfs/dbraw/zinc/42/56/58/1170425658.db2.gz KUVIHSQAMXVPRD-LURJTMIESA-N 1 1 175.232 -1.623 20 0 AAADMO N[C@H](CO)C(=O)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1340164693 1170425763 /nfs/dbraw/zinc/42/57/63/1170425763.db2.gz PSOFGJVNUJKKOD-UCROKIRRSA-N 1 1 185.227 -2.360 20 0 AAADMO C[NH2+]CCCN(C)C(=O)[C@H](N)CO 1340344125 1170426658 /nfs/dbraw/zinc/42/66/58/1170426658.db2.gz AELKWDJFIWYZHX-SSDOTTSWSA-N 1 1 189.259 -1.626 20 0 AAADMO CN(CC[NH3+])C(=O)[C@H](N)CO 1340469994 1170427264 /nfs/dbraw/zinc/42/72/64/1170427264.db2.gz BZCGXLBECSASJN-RXMQYKEDSA-N 1 1 161.205 -2.277 20 0 AAADMO N[C@H](CO)C(=O)N1C[C@@H]2C[NH2+]C[C@@H]2C1 1340922471 1170429956 /nfs/dbraw/zinc/42/99/56/1170429956.db2.gz KVXAHBPYQRQDNR-GJMOJQLCSA-N 1 1 199.254 -2.016 20 0 AAADMO C[C@H]([NH3+])CN(C)C(=O)[C@H](N)CO 1340735928 1170430632 /nfs/dbraw/zinc/43/06/32/1170430632.db2.gz PMBFQKGCOQBFGX-NTSWFWBYSA-N 1 1 175.232 -1.888 20 0 AAADMO C[C@@H]([NH3+])CN(C)C(=O)[C@H](N)CO 1340735933 1170430761 /nfs/dbraw/zinc/43/07/61/1170430761.db2.gz PMBFQKGCOQBFGX-PHDIDXHHSA-N 1 1 175.232 -1.888 20 0 AAADMO C[C@@H]1CN(C(=O)[C@H](N)CO)CC[NH2+]1 1340916960 1170430888 /nfs/dbraw/zinc/43/08/88/1170430888.db2.gz VBPBIVRXLCNMNT-RNFRBKRXSA-N 1 1 187.243 -1.874 20 0 AAADMO C[C@H]([NH3+])C(=O)N1CCNC[C@@H]1CO 1340846203 1170430938 /nfs/dbraw/zinc/43/09/38/1170430938.db2.gz JGSSKCWQIGVVLV-NKWVEPMBSA-N 1 1 187.243 -1.874 20 0 AAADMO C[C@H]([NH3+])C(=O)N1CCNC[C@H]1CO 1340846202 1170431276 /nfs/dbraw/zinc/43/12/76/1170431276.db2.gz JGSSKCWQIGVVLV-BQBZGAKWSA-N 1 1 187.243 -1.874 20 0 AAADMO N[C@H](CO)C(=O)N1CC[C@@H]2C[NH2+]C[C@@H]21 1340944171 1170433619 /nfs/dbraw/zinc/43/36/19/1170433619.db2.gz MLIPVSYLQQUGSO-PRJMDXOYSA-N 1 1 199.254 -1.874 20 0 AAADMO C[C@H](C(=O)NC[C@H](O)C[NH3+])N(C)C 1341385484 1170434720 /nfs/dbraw/zinc/43/47/20/1170434720.db2.gz VUGSSXGNIVVFTP-RNFRBKRXSA-N 1 1 189.259 -1.628 20 0 AAADMO C[C@H](C(=O)NC[C@@H](O)C[NH3+])N(C)C 1341385487 1170435392 /nfs/dbraw/zinc/43/53/92/1170435392.db2.gz VUGSSXGNIVVFTP-RQJHMYQMSA-N 1 1 189.259 -1.628 20 0 AAADMO [NH3+]C1(CNC(=O)[C@H]2CNCCO2)CC1 1341301985 1170435503 /nfs/dbraw/zinc/43/55/03/1170435503.db2.gz KPXRVLBPGPLILR-SSDOTTSWSA-N 1 1 199.254 -1.418 20 0 AAADMO CC[N@@H+](CC(N)=O)C[C@H](O)CO 1341322602 1170436171 /nfs/dbraw/zinc/43/61/71/1170436171.db2.gz IABCMYIACMUAOL-LURJTMIESA-N 1 1 176.216 -1.853 20 0 AAADMO CC[N@H+](CC(N)=O)C[C@H](O)CO 1341322602 1170436176 /nfs/dbraw/zinc/43/61/76/1170436176.db2.gz IABCMYIACMUAOL-LURJTMIESA-N 1 1 176.216 -1.853 20 0 AAADMO [NH3+]CC(=O)N1CCNC[C@@H]1CO 1341583693 1170436652 /nfs/dbraw/zinc/43/66/52/1170436652.db2.gz YYIADKVNVJRCRC-ZCFIWIBFSA-N 1 1 173.216 -2.262 20 0 AAADMO O=C(Nc1c[nH]nn1)[C@@H]1C[NH2+]CCO1 1341529918 1170436765 /nfs/dbraw/zinc/43/67/65/1170436765.db2.gz ZIDRBAGITAHXDM-YFKPBYRVSA-N 1 1 197.198 -1.268 20 0 AAADMO OC[C@@H](O)C[N@@H+]1C[C@@H]2[C@@H](CO)[C@@H]2C1 1341481788 1170437257 /nfs/dbraw/zinc/43/72/57/1170437257.db2.gz UYOMYPJRSNTOSF-RBXMUDONSA-N 1 1 187.239 -1.490 20 0 AAADMO [NH3+]CC(=O)N1CCNC[C@H]1CO 1341583692 1170437589 /nfs/dbraw/zinc/43/75/89/1170437589.db2.gz YYIADKVNVJRCRC-LURJTMIESA-N 1 1 173.216 -2.262 20 0 AAADMO C[C@]1(NC(=O)[C@H](N)CO)CC[NH2+]C1 1341422538 1170438549 /nfs/dbraw/zinc/43/85/49/1170438549.db2.gz ABLDTWXKQLENFT-SVRRBLITSA-N 1 1 187.243 -1.826 20 0 AAADMO C[C@@]1(NC(=O)[C@H](N)CO)CC[NH2+]C1 1341422534 1170438574 /nfs/dbraw/zinc/43/85/74/1170438574.db2.gz ABLDTWXKQLENFT-HTRCEHHLSA-N 1 1 187.243 -1.826 20 0 AAADMO C[C@H]1CN(C(=O)[C@H](N)CO)CC[NH2+]1 1341768389 1170439117 /nfs/dbraw/zinc/43/91/17/1170439117.db2.gz VBPBIVRXLCNMNT-NKWVEPMBSA-N 1 1 187.243 -1.874 20 0 AAADMO N[C@H](CO)C(=O)N1CCC[C@@H]([NH3+])C1 1341764537 1170440671 /nfs/dbraw/zinc/44/06/71/1170440671.db2.gz HYMFMQKQEPPINF-RNFRBKRXSA-N 1 1 187.243 -1.744 20 0 AAADMO CC[NH2+][C@H](C)CNC(=O)[C@H](N)CO 1341765486 1170441569 /nfs/dbraw/zinc/44/15/69/1170441569.db2.gz JSIDXOWXVUYXFX-RNFRBKRXSA-N 1 1 189.259 -1.580 20 0 AAADMO CN(CCC[NH3+])C(=O)[C@H](N)CO 1341995660 1170441902 /nfs/dbraw/zinc/44/19/02/1170441902.db2.gz WPDQTSNRKNYPNQ-ZCFIWIBFSA-N 1 1 175.232 -1.887 20 0 AAADMO CCN(CC[NH3+])C(=O)[C@H](N)CO 1342207939 1170444776 /nfs/dbraw/zinc/44/47/76/1170444776.db2.gz YERQYPHZIJAGGF-ZCFIWIBFSA-N 1 1 175.232 -1.887 20 0 AAADMO O=C(Nc1c[nH]nn1)[C@H]1C[NH2+]CCO1 1342309922 1170446615 /nfs/dbraw/zinc/44/66/15/1170446615.db2.gz ZIDRBAGITAHXDM-RXMQYKEDSA-N 1 1 197.198 -1.268 20 0 AAADMO C[C@@H]1C[C@@H]([NH3+])CN1C(=O)[C@H](N)CO 1342273784 1170447119 /nfs/dbraw/zinc/44/71/19/1170447119.db2.gz WVUCDIDNBNGXDZ-FSDSQADBSA-N 1 1 187.243 -1.746 20 0 AAADMO C[C@H]1C[C@H]([NH3+])CN1C(=O)[C@H](N)CO 1342273785 1170447283 /nfs/dbraw/zinc/44/72/83/1170447283.db2.gz WVUCDIDNBNGXDZ-LYFYHCNISA-N 1 1 187.243 -1.746 20 0 AAADMO C[C@H]1C[C@@H]([NH3+])CN1C(=O)[C@H](N)CO 1342273787 1170448198 /nfs/dbraw/zinc/44/81/98/1170448198.db2.gz WVUCDIDNBNGXDZ-RRKCRQDMSA-N 1 1 187.243 -1.746 20 0 AAADMO C[C@@H]1C[C@H]([NH3+])CN1C(=O)[C@H](N)CO 1342273782 1170448274 /nfs/dbraw/zinc/44/82/74/1170448274.db2.gz WVUCDIDNBNGXDZ-DSYKOEDSSA-N 1 1 187.243 -1.746 20 0 AAADMO CS(C)(=O)=NC(=O)C1(O)C[NH2+]C1 1343249996 1170455581 /nfs/dbraw/zinc/45/55/81/1170455581.db2.gz PUYRMSVBENZSRE-UHFFFAOYSA-N 1 1 192.240 -1.425 20 0 AAADMO C[NH2+]CCN(C)C(=O)[C@H](N)CO 1343457667 1170457582 /nfs/dbraw/zinc/45/75/82/1170457582.db2.gz GVRWKQCJWQBBMP-ZCFIWIBFSA-N 1 1 175.232 -2.016 20 0 AAADMO [NH3+][C@H]1C[C@H](NC(=O)C2(O)CNC2)C1 1343698594 1170459890 /nfs/dbraw/zinc/45/98/90/1170459890.db2.gz XWVSSZQOEYSOBO-IZLXSQMJSA-N 1 1 185.227 -2.073 20 0 AAADMO [NH3+][C@H]1C[C@@H](NC(=O)Cc2nnc[nH]2)C1 1343708891 1170460283 /nfs/dbraw/zinc/46/02/83/1170460283.db2.gz ASPFVPVCJYXLOV-OLQVQODUSA-N 1 1 195.226 -1.047 20 0 AAADMO N[C@H](CO)C(=O)N1CCC[C@@H]1C[NH3+] 1344582935 1170465029 /nfs/dbraw/zinc/46/50/29/1170465029.db2.gz GDFKCASABBZMLQ-RNFRBKRXSA-N 1 1 187.243 -1.744 20 0 AAADMO NCc1nnnn1C[C@H]1CC[NH2+]C1 1345780766 1170473521 /nfs/dbraw/zinc/47/35/21/1170473521.db2.gz IAENIVKWPJMVJS-LURJTMIESA-N 1 1 182.231 -1.259 20 0 AAADMO NCc1nnnn1C[C@@H]1CC[NH2+]C1 1345780772 1170473876 /nfs/dbraw/zinc/47/38/76/1170473876.db2.gz IAENIVKWPJMVJS-ZCFIWIBFSA-N 1 1 182.231 -1.259 20 0 AAADMO COC[C@H]1C[C@@H](O)C[N@@H+]1CC(N)=O 1346125372 1170477003 /nfs/dbraw/zinc/47/70/03/1170477003.db2.gz AFSHPORVUFBAPY-RNFRBKRXSA-N 1 1 188.227 -1.447 20 0 AAADMO COC[C@H]1C[C@@H](O)C[N@H+]1CC(N)=O 1346125372 1170477006 /nfs/dbraw/zinc/47/70/06/1170477006.db2.gz AFSHPORVUFBAPY-RNFRBKRXSA-N 1 1 188.227 -1.447 20 0 AAADMO C[C@H]1CN2CC[N@H+]1C[C@@H]2C(N)=O 1346230812 1170478276 /nfs/dbraw/zinc/47/82/76/1170478276.db2.gz NQDSYRSIZSAPEF-NKWVEPMBSA-N 1 1 169.228 -1.140 20 0 AAADMO C[C@H]1CN2CC[N@H+]1C[C@H]2C(N)=O 1346230811 1170478394 /nfs/dbraw/zinc/47/83/94/1170478394.db2.gz NQDSYRSIZSAPEF-BQBZGAKWSA-N 1 1 169.228 -1.140 20 0 AAADMO C[C@@H]1CN2CC[N@H+]1C[C@H]2C(N)=O 1346230814 1170478405 /nfs/dbraw/zinc/47/84/05/1170478405.db2.gz NQDSYRSIZSAPEF-RQJHMYQMSA-N 1 1 169.228 -1.140 20 0 AAADMO C[C@@H]1CN2CC[N@H+]1C[C@@H]2C(N)=O 1346230813 1170479350 /nfs/dbraw/zinc/47/93/50/1170479350.db2.gz NQDSYRSIZSAPEF-RNFRBKRXSA-N 1 1 169.228 -1.140 20 0 AAADMO CCNC(=O)Cn1nnnc1C[NH3+] 1349114442 1170509875 /nfs/dbraw/zinc/50/98/75/1170509875.db2.gz UHSKQWKCLYFXBO-UHFFFAOYSA-N 1 1 184.203 -1.732 20 0 AAADMO C[NH2+]CCNC(=O)CCc1nn[nH]n1 1349585948 1170510886 /nfs/dbraw/zinc/51/08/86/1170510886.db2.gz RQKAKLCIHDZFGK-UHFFFAOYSA-N 1 1 198.230 -1.532 20 0 AAADMO C[N@@H+](CC[C@H]1CCNC1=O)CC(N)=O 1349759900 1170513016 /nfs/dbraw/zinc/51/30/16/1170513016.db2.gz GMPUBPPOJCJJHE-SSDOTTSWSA-N 1 1 199.254 -1.070 20 0 AAADMO C[N@@H+](CC[C@@H]1CCNC1=O)CC(N)=O 1349759901 1170514286 /nfs/dbraw/zinc/51/42/86/1170514286.db2.gz GMPUBPPOJCJJHE-ZETCQYMHSA-N 1 1 199.254 -1.070 20 0 AAADMO Nc1nc(N)[nH+]c(N2CC[C@H](O)C2)n1 1351343075 1170525787 /nfs/dbraw/zinc/52/57/87/1170525787.db2.gz MMCMRDIGRVIESP-BYPYZUCNSA-N 1 1 196.214 -1.393 20 0 AAADMO O=C(Nc1nn[nH]n1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21 1352095164 1170530782 /nfs/dbraw/zinc/53/07/82/1170530782.db2.gz VTUKCWGKDAOABM-VAYJURFESA-N 1 1 194.198 -1.254 20 0 AAADMO CN(C(=O)[C@H](N)CO)[C@H]1CC[NH2+]C1 1353201606 1170536283 /nfs/dbraw/zinc/53/62/83/1170536283.db2.gz TXMSYYRBIOWOLG-NKWVEPMBSA-N 1 1 187.243 -1.874 20 0 AAADMO CN(C(=O)[C@H](N)CO)[C@@H]1CC[NH2+]C1 1353201607 1170537202 /nfs/dbraw/zinc/53/72/02/1170537202.db2.gz TXMSYYRBIOWOLG-RNFRBKRXSA-N 1 1 187.243 -1.874 20 0 AAADMO [NH3+]C1(CNC(=O)C2(O)CNC2)CC1 1355297545 1170553469 /nfs/dbraw/zinc/55/34/69/1170553469.db2.gz FHXCUDKSDFNBBP-UHFFFAOYSA-N 1 1 185.227 -2.072 20 0 AAADMO C[C@H](O)[C@H](O)CN1CC[NH+](C)CC1 1354383532 1170547686 /nfs/dbraw/zinc/54/76/86/1170547686.db2.gz NHUCJGPMGDIVRQ-DTWKUNHWSA-N 1 1 188.271 -1.025 20 0 AAADMO C[C@@H](O)[C@@H](O)CN1CC[NH+](C)CC1 1354383509 1170547761 /nfs/dbraw/zinc/54/77/61/1170547761.db2.gz NHUCJGPMGDIVRQ-BDAKNGLRSA-N 1 1 188.271 -1.025 20 0 AAADMO N[C@H](CO)C(=O)N1C[C@@H]2C[C@H]1C[NH2+]2 1354473778 1170548626 /nfs/dbraw/zinc/54/86/26/1170548626.db2.gz BPJLGYWNHLAWEJ-LYFYHCNISA-N 1 1 185.227 -2.121 20 0 AAADMO C[C@H](O)[C@@H](O)CN1CC[NH+](C)CC1 1354383537 1170548650 /nfs/dbraw/zinc/54/86/50/1170548650.db2.gz NHUCJGPMGDIVRQ-IUCAKERBSA-N 1 1 188.271 -1.025 20 0 AAADMO C[C@@H](O)[C@H](O)CN1CC[NH+](C)CC1 1354383541 1170548804 /nfs/dbraw/zinc/54/88/04/1170548804.db2.gz NHUCJGPMGDIVRQ-RKDXNWHRSA-N 1 1 188.271 -1.025 20 0 AAADMO N[C@H](CO)C(=O)N1CCC[C@H]([NH3+])C1 1354791898 1170551463 /nfs/dbraw/zinc/55/14/63/1170551463.db2.gz HYMFMQKQEPPINF-NKWVEPMBSA-N 1 1 187.243 -1.744 20 0 AAADMO [NH3+]C1(CNC(=O)Cc2nnc[nH]2)CC1 1355297247 1170552506 /nfs/dbraw/zinc/55/25/06/1170552506.db2.gz BPHVIABPUVLYCE-UHFFFAOYSA-N 1 1 195.226 -1.045 20 0 AAADMO C[C@H](C(N)=O)[N@@H+]1CC[C@H]1CO 1355062646 1170552614 /nfs/dbraw/zinc/55/26/14/1170552614.db2.gz TYITXXHPDROMJE-RITPCOANSA-N 1 1 158.201 -1.073 20 0 AAADMO C[C@H](C(N)=O)[N@H+]1CC[C@H]1CO 1355062646 1170552617 /nfs/dbraw/zinc/55/26/17/1170552617.db2.gz TYITXXHPDROMJE-RITPCOANSA-N 1 1 158.201 -1.073 20 0 AAADMO C[C@@H](C(N)=O)[N@@H+]1CC[C@@H]1CO 1355062639 1170552964 /nfs/dbraw/zinc/55/29/64/1170552964.db2.gz TYITXXHPDROMJE-NTSWFWBYSA-N 1 1 158.201 -1.073 20 0 AAADMO C[C@@H](C(N)=O)[N@H+]1CC[C@@H]1CO 1355062639 1170552969 /nfs/dbraw/zinc/55/29/69/1170552969.db2.gz TYITXXHPDROMJE-NTSWFWBYSA-N 1 1 158.201 -1.073 20 0 AAADMO C[C@H](C(N)=O)[N@@H+]1CC[C@@H]1CO 1355062644 1170553392 /nfs/dbraw/zinc/55/33/92/1170553392.db2.gz TYITXXHPDROMJE-PHDIDXHHSA-N 1 1 158.201 -1.073 20 0 AAADMO C[C@H](C(N)=O)[N@H+]1CC[C@@H]1CO 1355062644 1170553397 /nfs/dbraw/zinc/55/33/97/1170553397.db2.gz TYITXXHPDROMJE-PHDIDXHHSA-N 1 1 158.201 -1.073 20 0 AAADMO NS(=O)(=O)CC[N@@H+]1CC[C@H]1CO 1355063334 1170553950 /nfs/dbraw/zinc/55/39/50/1170553950.db2.gz ZUIHVPAAIZSHOH-LURJTMIESA-N 1 1 194.256 -1.659 20 0 AAADMO NS(=O)(=O)CC[N@H+]1CC[C@H]1CO 1355063334 1170553953 /nfs/dbraw/zinc/55/39/53/1170553953.db2.gz ZUIHVPAAIZSHOH-LURJTMIESA-N 1 1 194.256 -1.659 20 0 AAADMO C[C@@H]1CN(C(=O)[C@H](N)CO)C[C@H]1[NH3+] 1355077596 1170554204 /nfs/dbraw/zinc/55/42/04/1170554204.db2.gz PAMBZQPDAZPXBS-FSDSQADBSA-N 1 1 187.243 -1.888 20 0 AAADMO C[C@@H](C(N)=O)[N@@H+]1CC[C@H]1CO 1355062648 1170554387 /nfs/dbraw/zinc/55/43/87/1170554387.db2.gz TYITXXHPDROMJE-WDSKDSINSA-N 1 1 158.201 -1.073 20 0 AAADMO C[C@@H](C(N)=O)[N@H+]1CC[C@H]1CO 1355062648 1170554394 /nfs/dbraw/zinc/55/43/94/1170554394.db2.gz TYITXXHPDROMJE-WDSKDSINSA-N 1 1 158.201 -1.073 20 0 AAADMO NS(=O)(=O)CC[N@@H+]1CC[C@@H]1CO 1355063340 1170554466 /nfs/dbraw/zinc/55/44/66/1170554466.db2.gz ZUIHVPAAIZSHOH-ZCFIWIBFSA-N 1 1 194.256 -1.659 20 0 AAADMO NS(=O)(=O)CC[N@H+]1CC[C@@H]1CO 1355063340 1170554472 /nfs/dbraw/zinc/55/44/72/1170554472.db2.gz ZUIHVPAAIZSHOH-ZCFIWIBFSA-N 1 1 194.256 -1.659 20 0 AAADMO [NH3+][C@H]1C[C@H](NC(=O)Cc2nnc[nH]2)C1 1356432505 1170557366 /nfs/dbraw/zinc/55/73/66/1170557366.db2.gz ASPFVPVCJYXLOV-IZLXSQMJSA-N 1 1 195.226 -1.047 20 0 AAADMO C[C@H]1C[NH2+]CCN1C(=O)[C@H](N)CO 1356498881 1170557599 /nfs/dbraw/zinc/55/75/99/1170557599.db2.gz KQKFMIXVJHZXIP-NKWVEPMBSA-N 1 1 187.243 -1.874 20 0 AAADMO CC[NH2+]CCCNC(=O)[C@H](N)CO 1356499253 1170558225 /nfs/dbraw/zinc/55/82/25/1170558225.db2.gz OFECQKLWTWTXTM-SSDOTTSWSA-N 1 1 189.259 -1.578 20 0 AAADMO [NH3+][C@H]1C[C@H](NC(=O)[C@H]2CNCCO2)C1 1356433911 1170558612 /nfs/dbraw/zinc/55/86/12/1170558612.db2.gz RLDAUGGAFSIOJG-BWZBUEFSSA-N 1 1 199.254 -1.419 20 0 AAADMO CN(CC(C)(C)[NH3+])C(=O)[C@H](N)CO 1357823669 1170561454 /nfs/dbraw/zinc/56/14/54/1170561454.db2.gz BVCOUJZJXSEEPF-ZCFIWIBFSA-N 1 1 189.259 -1.498 20 0 AAADMO CC[N@H+](CC(N)=O)C[C@H]1CNC(=O)C1 1473446328 1170594959 /nfs/dbraw/zinc/59/49/59/1170594959.db2.gz KPZZJMLRLPGAKO-SSDOTTSWSA-N 1 1 199.254 -1.070 20 0 AAADMO CC[N@H+](CC(N)=O)C[C@@H]1CNC(=O)C1 1473446350 1170596833 /nfs/dbraw/zinc/59/68/33/1170596833.db2.gz KPZZJMLRLPGAKO-ZETCQYMHSA-N 1 1 199.254 -1.070 20 0 AAADMO C[C@@H](CNC(=O)[C@H](N)CO)[NH+](C)C 1521454364 1170624350 /nfs/dbraw/zinc/62/43/50/1170624350.db2.gz HYHSQVUMOZVWLK-NKWVEPMBSA-N 1 1 189.259 -1.628 20 0 AAADMO NOCC(=O)NCC(F)(F)C[NH3+] 1521518784 1170624517 /nfs/dbraw/zinc/62/45/17/1170624517.db2.gz IHKGPYFGNGILQQ-UHFFFAOYSA-N 1 1 183.158 -1.413 20 0 AAADMO C[C@H](CNC(=O)[C@H](N)CO)[NH+](C)C 1521454365 1170625470 /nfs/dbraw/zinc/62/54/70/1170625470.db2.gz HYHSQVUMOZVWLK-RNFRBKRXSA-N 1 1 189.259 -1.628 20 0 AAADMO CN(CC[NH3+])C(=O)[C@@H](N)C(C)(C)O 1521698699 1170626469 /nfs/dbraw/zinc/62/64/69/1170626469.db2.gz UPNKRINKLRWZFA-ZCFIWIBFSA-N 1 1 189.259 -1.498 20 0 AAADMO C[NH2+]C[C@H](C)NC(=O)[C@@H](N)COC 1522084874 1170629518 /nfs/dbraw/zinc/62/95/18/1170629518.db2.gz TUNLVKAOUCGZKJ-BQBZGAKWSA-N 1 1 189.259 -1.316 20 0 AAADMO C[NH2+]C[C@H](C)NC(=O)[C@H](N)CO 1522084529 1170629682 /nfs/dbraw/zinc/62/96/82/1170629682.db2.gz QUJAWPKANCTLDI-NTSWFWBYSA-N 1 1 175.232 -1.970 20 0 AAADMO C[NH2+]C[C@@H](C)NC(=O)[C@@H](N)COC 1522084883 1170629779 /nfs/dbraw/zinc/62/97/79/1170629779.db2.gz TUNLVKAOUCGZKJ-RQJHMYQMSA-N 1 1 189.259 -1.316 20 0 AAADMO NC(=O)C(=O)N1CC[NH2+]C[C@H]1CO 1522417679 1170630387 /nfs/dbraw/zinc/63/03/87/1170630387.db2.gz JPBCSQUMVQSVJT-YFKPBYRVSA-N 1 1 187.199 -2.736 20 0 AAADMO C[NH2+]C[C@@H](C)NC(=O)[C@H](N)CO 1522084535 1170630495 /nfs/dbraw/zinc/63/04/95/1170630495.db2.gz QUJAWPKANCTLDI-PHDIDXHHSA-N 1 1 175.232 -1.970 20 0 AAADMO NC(=O)C(=O)N1CC[NH2+]C[C@@H]1CO 1522417678 1170630533 /nfs/dbraw/zinc/63/05/33/1170630533.db2.gz JPBCSQUMVQSVJT-RXMQYKEDSA-N 1 1 187.199 -2.736 20 0 AAADMO [NH3+]CC(=O)Nc1c[nH]nn1 1523586711 1170631823 /nfs/dbraw/zinc/63/18/23/1170631823.db2.gz QDVIFKCXNIHENL-UHFFFAOYSA-N 1 1 141.134 -1.298 20 0 AAADMO CN(Cc1nnc[nH]1)C(=O)NCC[NH3+] 1573877191 1170675159 /nfs/dbraw/zinc/67/51/59/1170675159.db2.gz HIARQCXKOKEYIK-UHFFFAOYSA-N 1 1 198.230 -1.095 20 0 AAADMO CN(C(=O)[C@H]1CCC[NH2+]1)c1nn[nH]n1 1573855989 1170676003 /nfs/dbraw/zinc/67/60/03/1170676003.db2.gz FOCVADIORBZZIS-RXMQYKEDSA-N 1 1 196.214 -1.086 20 0 AAADMO CN(Cc1nnc[nH]1)[C@H]1C[NH2+]C[C@H]1O 1573877333 1170676079 /nfs/dbraw/zinc/67/60/79/1170676079.db2.gz NCSNBIDLXAPIRD-NKWVEPMBSA-N 1 1 197.242 -1.431 20 0 AAADMO CN(C(=O)[C@H]1CC[NH2+]C1)c1nn[nH]n1 1573850702 1170676165 /nfs/dbraw/zinc/67/61/65/1170676165.db2.gz NQHIUAOHTVBRSH-YFKPBYRVSA-N 1 1 196.214 -1.228 20 0 AAADMO CN(c1nn[nH]n1)C(=O)[C@H]1C[C@@H]([NH3+])C1 1573882486 1170676204 /nfs/dbraw/zinc/67/62/04/1170676204.db2.gz IQCFVWVUHAOAHT-SYDPRGILSA-N 1 1 196.214 -1.100 20 0 AAADMO CN(C(=O)[C@@H]1CC[NH2+]C1)c1nn[nH]n1 1573850701 1170676332 /nfs/dbraw/zinc/67/63/32/1170676332.db2.gz NQHIUAOHTVBRSH-RXMQYKEDSA-N 1 1 196.214 -1.228 20 0 AAADMO CN(Cc1nnc[nH]1)C(=O)[C@@H]([NH3+])CO 1573877258 1170676662 /nfs/dbraw/zinc/67/66/62/1170676662.db2.gz LXXSDFJPBHZKAW-YFKPBYRVSA-N 1 1 199.214 -1.917 20 0 AAADMO CN(Cc1nnc[nH]1)C(=O)[C@H]([NH3+])CO 1573877257 1170677175 /nfs/dbraw/zinc/67/71/75/1170677175.db2.gz LXXSDFJPBHZKAW-RXMQYKEDSA-N 1 1 199.214 -1.917 20 0 AAADMO C[C@@H]([NH3+])C(=O)N(C)c1nn[nH]n1 1573551825 1170677191 /nfs/dbraw/zinc/67/71/91/1170677191.db2.gz CKRYGPNKRSJZAP-GSVOUGTGSA-N 1 1 170.176 -1.490 20 0 AAADMO CN(C(=O)CCC[NH3+])c1nn[nH]n1 1573852231 1170677314 /nfs/dbraw/zinc/67/73/14/1170677314.db2.gz JYHXRIVMUGIJJX-UHFFFAOYSA-N 1 1 184.203 -1.099 20 0 AAADMO C[C@H]([NH3+])C(=O)N(C)c1nn[nH]n1 1573551833 1170677622 /nfs/dbraw/zinc/67/76/22/1170677622.db2.gz CKRYGPNKRSJZAP-VKHMYHEASA-N 1 1 170.176 -1.490 20 0 AAADMO CN(C(=O)C1([NH3+])CC1)c1nn[nH]n1 1573850595 1170677658 /nfs/dbraw/zinc/67/76/58/1170677658.db2.gz LKGUYCUWLBWCFS-UHFFFAOYSA-N 1 1 182.187 -1.346 20 0 AAADMO C[NH2+]CC(=O)NC[C@@H](O)c1cnc[nH]1 1573896333 1170679041 /nfs/dbraw/zinc/67/90/41/1170679041.db2.gz HRFYTYCDRJQUIW-SSDOTTSWSA-N 1 1 198.226 -1.221 20 0 AAADMO C[C@@H](NC(=O)[C@H]([NH3+])CO)c1nnc[nH]1 1574074135 1170679189 /nfs/dbraw/zinc/67/91/89/1170679189.db2.gz OWKDPJNYRNULEE-RFZPGFLSSA-N 1 1 199.214 -1.699 20 0 AAADMO C[NH2+]CC(=O)NC[C@H](O)c1cnc[nH]1 1573896336 1170679201 /nfs/dbraw/zinc/67/92/01/1170679201.db2.gz HRFYTYCDRJQUIW-ZETCQYMHSA-N 1 1 198.226 -1.221 20 0 AAADMO C[C@H](NC(=O)[C@H]([NH3+])CO)c1nnc[nH]1 1574074134 1170679721 /nfs/dbraw/zinc/67/97/21/1170679721.db2.gz OWKDPJNYRNULEE-CRCLSJGQSA-N 1 1 199.214 -1.699 20 0 AAADMO CCc1nc(NC(=O)[C@H]([NH3+])CO)n[nH]1 1574080594 1170681084 /nfs/dbraw/zinc/68/10/84/1170681084.db2.gz BXYBAXZSLCOKNL-SCSAIBSYSA-N 1 1 199.214 -1.375 20 0 AAADMO CCn1ncn(NC(=O)C[NH3+])c1=O 1574080988 1170681343 /nfs/dbraw/zinc/68/13/43/1170681343.db2.gz YOSWAGNLFPHHIG-UHFFFAOYSA-N 1 1 185.187 -1.907 20 0 AAADMO [NH3+][C@H](CO)C(=O)Nc1c[nH]nn1 1574264300 1170682011 /nfs/dbraw/zinc/68/20/11/1170682011.db2.gz OGRIHCKHNHJVLB-GSVOUGTGSA-N 1 1 171.160 -1.937 20 0 AAADMO [NH3+][C@@H](CO)C(=O)NCCc1nc[nH]n1 1574262863 1170682202 /nfs/dbraw/zinc/68/22/02/1170682202.db2.gz RDXVFSYAUQWRID-YFKPBYRVSA-N 1 1 199.214 -2.217 20 0 AAADMO [NH3+]CC(=O)NC[C@@H](O)c1cnc[nH]1 1574271052 1170682453 /nfs/dbraw/zinc/68/24/53/1170682453.db2.gz YTYDZSKLTSAIJD-ZCFIWIBFSA-N 1 1 184.199 -1.482 20 0 AAADMO [NH3+][C@@H](CO)C(=O)NCc1cnc[nH]1 1574262616 1170682460 /nfs/dbraw/zinc/68/24/60/1170682460.db2.gz NZRKYTPAAAGWJB-LURJTMIESA-N 1 1 184.199 -1.655 20 0 AAADMO [NH3+]CC(=O)NC1(c2nn[nH]n2)CCC1 1574270685 1170682471 /nfs/dbraw/zinc/68/24/71/1170682471.db2.gz OFWKVVMTZBRIKU-UHFFFAOYSA-N 1 1 196.214 -1.346 20 0 AAADMO [NH3+]CC(=O)NC[C@H](O)c1cnc[nH]1 1574271051 1170683095 /nfs/dbraw/zinc/68/30/95/1170683095.db2.gz YTYDZSKLTSAIJD-LURJTMIESA-N 1 1 184.199 -1.482 20 0 AAADMO [NH3+][C@H](CO)C(=O)NCc1cnc[nH]1 1574262618 1170683173 /nfs/dbraw/zinc/68/31/73/1170683173.db2.gz NZRKYTPAAAGWJB-ZCFIWIBFSA-N 1 1 184.199 -1.655 20 0 AAADMO [NH3+][C@@H](CO)C(=O)Nc1c[nH]nn1 1574264301 1170683459 /nfs/dbraw/zinc/68/34/59/1170683459.db2.gz OGRIHCKHNHJVLB-VKHMYHEASA-N 1 1 171.160 -1.937 20 0 AAADMO [NH3+][C@H](CO)C(=O)NCCc1nc[nH]n1 1574262862 1170683758 /nfs/dbraw/zinc/68/37/58/1170683758.db2.gz RDXVFSYAUQWRID-RXMQYKEDSA-N 1 1 199.214 -2.217 20 0 AAADMO CC(C)(O)[C@H]([NH3+])C(=O)Nc1c[nH]nn1 1575386171 1170688478 /nfs/dbraw/zinc/68/84/78/1170688478.db2.gz DWOKQBLVZZAFMN-RXMQYKEDSA-N 1 1 199.214 -1.159 20 0 AAADMO C[C@@H]([NH3+])C(=O)NC[C@H](O)c1cnc[nH]1 1576086347 1170693098 /nfs/dbraw/zinc/69/30/98/1170693098.db2.gz QYBNXDTYZYLDMF-VDTYLAMSSA-N 1 1 198.226 -1.094 20 0 AAADMO C[C@@H]([NH3+])C(=O)NCc1n[nH]c(CO)n1 1576086088 1170693345 /nfs/dbraw/zinc/69/33/45/1170693345.db2.gz PFZRCKXRMODCGF-SCSAIBSYSA-N 1 1 199.214 -1.740 20 0 AAADMO C[C@H](C[NH3+])C(=O)N(C)c1nn[nH]n1 1575976329 1170694915 /nfs/dbraw/zinc/69/49/15/1170694915.db2.gz ISAYVSBFIKQZEK-SCSAIBSYSA-N 1 1 184.203 -1.243 20 0 AAADMO C[C@@H](C[NH3+])C(=O)N(C)c1nn[nH]n1 1575976328 1170694959 /nfs/dbraw/zinc/69/49/59/1170694959.db2.gz ISAYVSBFIKQZEK-BYPYZUCNSA-N 1 1 184.203 -1.243 20 0 AAADMO C[C@@H]([NH3+])C(=O)NC[C@@H](O)c1cnc[nH]1 1576086346 1170695188 /nfs/dbraw/zinc/69/51/88/1170695188.db2.gz QYBNXDTYZYLDMF-IYSWYEEDSA-N 1 1 198.226 -1.094 20 0 AAADMO C[C@H](NC(=O)[C@@H](O)C[NH3+])c1nnc[nH]1 1576218556 1170696698 /nfs/dbraw/zinc/69/66/98/1170696698.db2.gz VVAVROLNYQPUCM-WHFBIAKZSA-N 1 1 199.214 -1.699 20 0 AAADMO C[C@@H](NC(=O)[C@@H](O)C[NH3+])c1nnc[nH]1 1576218555 1170697757 /nfs/dbraw/zinc/69/77/57/1170697757.db2.gz VVAVROLNYQPUCM-UHNVWZDZSA-N 1 1 199.214 -1.699 20 0 AAADMO CC1(NC(=O)Cc2nnc[nH]2)C[NH2+]C1 1576539138 1170703811 /nfs/dbraw/zinc/70/38/11/1170703811.db2.gz CYHWCVZEJVWNEX-UHFFFAOYSA-N 1 1 195.226 -1.175 20 0 AAADMO CC[NH2+]CC(=O)N(C)c1nn[nH]n1 1577830433 1170718655 /nfs/dbraw/zinc/71/86/55/1170718655.db2.gz RZYCLTUJWAERDI-UHFFFAOYSA-N 1 1 184.203 -1.228 20 0 AAADMO CC[C@@H]([NH3+])C(=O)N(C)c1nn[nH]n1 1578221780 1170721124 /nfs/dbraw/zinc/72/11/24/1170721124.db2.gz PNDBIHLPTNIFOO-SCSAIBSYSA-N 1 1 184.203 -1.100 20 0 AAADMO CC[C@H]([NH3+])C(=O)N(C)c1nn[nH]n1 1578231294 1170722553 /nfs/dbraw/zinc/72/25/53/1170722553.db2.gz PNDBIHLPTNIFOO-BYPYZUCNSA-N 1 1 184.203 -1.100 20 0 AAADMO CN(C(=O)C1(C[NH3+])CC1)c1nn[nH]n1 1578368913 1170722657 /nfs/dbraw/zinc/72/26/57/1170722657.db2.gz WXTPHXDPIFHZSW-UHFFFAOYSA-N 1 1 196.214 -1.099 20 0 AAADMO CN(C(=O)[C@H]1CC[NH2+]1)c1nn[nH]n1 1578386211 1170723297 /nfs/dbraw/zinc/72/32/97/1170723297.db2.gz PRDQDJABQVZHAA-SCSAIBSYSA-N 1 1 182.187 -1.476 20 0 AAADMO CN(C(=O)[C@@H]1CCC[NH2+]1)c1nn[nH]n1 1578385252 1170723316 /nfs/dbraw/zinc/72/33/16/1170723316.db2.gz FOCVADIORBZZIS-YFKPBYRVSA-N 1 1 196.214 -1.086 20 0 AAADMO CN(C(=O)[C@H]1C[C@H]1C[NH3+])c1nn[nH]n1 1578385927 1170723330 /nfs/dbraw/zinc/72/33/30/1170723330.db2.gz HFEZKDZXUJNBAZ-WHFBIAKZSA-N 1 1 196.214 -1.243 20 0 AAADMO C[NH+](C)CCO[N-]C(=O)[C@H]1C[C@H]1[NH3+] 1578419679 1170723384 /nfs/dbraw/zinc/72/33/84/1170723384.db2.gz ZNEKFOKECZKXLY-NKWVEPMBSA-N 1 1 187.243 -1.057 20 0 AAADMO CN(C(=O)C1(C)C[NH2+]C1)c1nn[nH]n1 1578368058 1170723765 /nfs/dbraw/zinc/72/37/65/1170723765.db2.gz HXMXEDFMCMUHQO-UHFFFAOYSA-N 1 1 196.214 -1.228 20 0 AAADMO CN(C(=O)C(C)(C)[NH3+])c1nn[nH]n1 1578366708 1170723815 /nfs/dbraw/zinc/72/38/15/1170723815.db2.gz DTXUNINZTOWCNZ-UHFFFAOYSA-N 1 1 184.203 -1.100 20 0 AAADMO CN(C(=O)CC[NH3+])c1nn[nH]n1 1578375080 1170723955 /nfs/dbraw/zinc/72/39/55/1170723955.db2.gz ZAXDWZKUCDEEOW-UHFFFAOYSA-N 1 1 170.176 -1.489 20 0 AAADMO CN(C(=O)[C@H]1C[C@H]1[NH3+])c1nn[nH]n1 1578387667 1170724121 /nfs/dbraw/zinc/72/41/21/1170724121.db2.gz ULBOUJZNNMTDET-IUYQGCFVSA-N 1 1 182.187 -1.490 20 0 AAADMO CN(C(=O)C1C[NH2+]C1)c1nn[nH]n1 1578372402 1170724314 /nfs/dbraw/zinc/72/43/14/1170724314.db2.gz ICSRMYUYXYEIKW-UHFFFAOYSA-N 1 1 182.187 -1.618 20 0 AAADMO CN(Cc1c[nH]nn1)C[C@H](O)C[NH3+] 1578485589 1170724949 /nfs/dbraw/zinc/72/49/49/1170724949.db2.gz JDWGLYYRVUUEPH-SSDOTTSWSA-N 1 1 185.231 -1.444 20 0 AAADMO C[NH2+]CC(=O)NCc1n[nH]c(CO)n1 1578616437 1170725576 /nfs/dbraw/zinc/72/55/76/1170725576.db2.gz NYKJPBHBOWVUEU-UHFFFAOYSA-N 1 1 199.214 -1.867 20 0 AAADMO CN(Cc1c[nH]nn1)C[C@@H](O)C[NH3+] 1578485592 1170726205 /nfs/dbraw/zinc/72/62/05/1170726205.db2.gz JDWGLYYRVUUEPH-ZETCQYMHSA-N 1 1 185.231 -1.444 20 0 AAADMO CN1C(=O)CN=C1NC(=O)C1([NH3+])CC1 1578513450 1170726234 /nfs/dbraw/zinc/72/62/34/1170726234.db2.gz UBYVMMBWXUWHHU-UHFFFAOYSA-N 1 1 196.210 -1.578 20 0 AAADMO CN1C(=O)CN=C1NC(=O)C[NH3+] 1578514498 1170726387 /nfs/dbraw/zinc/72/63/87/1170726387.db2.gz LRRGGIGAVDHCDV-UHFFFAOYSA-N 1 1 170.172 -2.111 20 0 AAADMO CN(Cc1nnc[nH]1)C(=O)[C@@H](O)C[NH3+] 1578503505 1170726572 /nfs/dbraw/zinc/72/65/72/1170726572.db2.gz UBWPRBFQQSXAPD-YFKPBYRVSA-N 1 1 199.214 -1.917 20 0 AAADMO CN(c1nn[nH]n1)C(=O)[C@H]1C[C@H]([NH3+])C1 1578511544 1170726809 /nfs/dbraw/zinc/72/68/09/1170726809.db2.gz IQCFVWVUHAOAHT-URHBZAFASA-N 1 1 196.214 -1.100 20 0 AAADMO C[NH2+]CC(=O)N(C)c1nn[nH]n1 1578618072 1170727898 /nfs/dbraw/zinc/72/78/98/1170727898.db2.gz SAKATIWUPMBVQA-UHFFFAOYSA-N 1 1 170.176 -1.618 20 0 AAADMO COCC[C@@H](N)C[NH2+]C[C@@H](O)CO 1579002408 1170730624 /nfs/dbraw/zinc/73/06/24/1170730624.db2.gz BPHQTOYSCURRMP-HTQZYQBOSA-N 1 1 192.259 -1.707 20 0 AAADMO COC[C@H]([NH3+])C(=O)Nc1c[nH]nn1 1579086859 1170731003 /nfs/dbraw/zinc/73/10/03/1170731003.db2.gz HTXGSKZSQXGZCB-BYPYZUCNSA-N 1 1 185.187 -1.283 20 0 AAADMO COC[C@H]([NH3+])C(=O)N1CC=C(N)N1 1579083432 1170731874 /nfs/dbraw/zinc/73/18/74/1170731874.db2.gz SZZIDXCUIIPYOQ-YFKPBYRVSA-N 1 1 186.215 -1.893 20 0 AAADMO COCC[C@H](N)C[NH2+]C[C@@H](O)CO 1579002409 1170732536 /nfs/dbraw/zinc/73/25/36/1170732536.db2.gz BPHQTOYSCURRMP-JGVFFNPUSA-N 1 1 192.259 -1.707 20 0 AAADMO C[C@H]([NH3+])CC(=O)N(C)c1nn[nH]n1 1579477845 1170739483 /nfs/dbraw/zinc/73/94/83/1170739483.db2.gz TUUPQBNAFVNHSG-BYPYZUCNSA-N 1 1 184.203 -1.100 20 0 AAADMO Cc1cc(CNC(=O)[C@@H](O)C[NH3+])n[nH]1 1579600815 1170740773 /nfs/dbraw/zinc/74/07/73/1170740773.db2.gz AUGVEZXJIXYEGK-ZETCQYMHSA-N 1 1 198.226 -1.346 20 0 AAADMO Cc1nnc(NC(=O)[C@@H]([NH3+])[C@@H](C)O)[nH]1 1579865210 1170741515 /nfs/dbraw/zinc/74/15/15/1170741515.db2.gz LNKGYFRGDDDNJO-WUJLRWPWSA-N 1 1 199.214 -1.240 20 0 AAADMO Cc1nc(CNC(=O)[C@@H](O)C[NH3+])n[nH]1 1579837831 1170741748 /nfs/dbraw/zinc/74/17/48/1170741748.db2.gz NEWHYGUYGIAUFG-YFKPBYRVSA-N 1 1 199.214 -1.951 20 0 AAADMO Cn1[nH]cnc1=NC(=O)C1(O)C[NH2+]C1 1580013661 1170745827 /nfs/dbraw/zinc/74/58/27/1170745827.db2.gz WNZGDYYTLKUTLI-UHFFFAOYSA-N 1 1 197.198 -2.490 20 0 AAADMO [NH3+]CCC(=O)NC[C@@H](O)c1cnc[nH]1 1580280639 1170748132 /nfs/dbraw/zinc/74/81/32/1170748132.db2.gz PEODOTOBBJLSEZ-SSDOTTSWSA-N 1 1 198.226 -1.092 20 0 AAADMO [NH3+]CCC(=O)NC[C@H](O)c1cnc[nH]1 1580280640 1170748604 /nfs/dbraw/zinc/74/86/04/1170748604.db2.gz PEODOTOBBJLSEZ-ZETCQYMHSA-N 1 1 198.226 -1.092 20 0 AAADMO [NH3+]C/C=C\CNC(=O)Cc1nnc[nH]1 1580280272 1170750026 /nfs/dbraw/zinc/75/00/26/1170750026.db2.gz DGDMLFSWENJTMQ-UPHRSURJSA-N 1 1 195.226 -1.022 20 0 AAADMO [NH3+]C/C=C/CNC(=O)Cc1nnc[nH]1 1580280271 1170750275 /nfs/dbraw/zinc/75/02/75/1170750275.db2.gz DGDMLFSWENJTMQ-OWOJBTEDSA-N 1 1 195.226 -1.022 20 0 AAADMO [NH3+]C1(CC(=O)Nc2c[nH]nn2)COC1 1580144163 1170750787 /nfs/dbraw/zinc/75/07/87/1170750787.db2.gz MCJOVMPRPCRREF-UHFFFAOYSA-N 1 1 197.198 -1.139 20 0 AAADMO [NH3+]CCC(=O)NCc1n[nH]c(CO)n1 1580281488 1170751374 /nfs/dbraw/zinc/75/13/74/1170751374.db2.gz ATLOLYMRVMGKCM-UHFFFAOYSA-N 1 1 199.214 -1.738 20 0 AAADMO [NH3+]C[C@H](O)C(=O)NCCc1nc[nH]n1 1580328410 1170753277 /nfs/dbraw/zinc/75/32/77/1170753277.db2.gz GMIDMSIJYRKIGD-YFKPBYRVSA-N 1 1 199.214 -2.217 20 0 AAADMO [NH3+][C@@H]1CCO[C@@H]1C(=O)Nc1c[nH]nn1 1580384021 1170753322 /nfs/dbraw/zinc/75/33/22/1170753322.db2.gz RPPLWCGFBYDTBP-XINAWCOVSA-N 1 1 197.198 -1.141 20 0 AAADMO NCC[NH+]1[C@H](CO)CC[C@H]1CO 1580311526 1170753762 /nfs/dbraw/zinc/75/37/62/1170753762.db2.gz YPYGZXQITIZROH-YUMQZZPRSA-N 1 1 174.244 -1.237 20 0 AAADMO [NH3+]CC(=O)C(O)Nn1cnnc1 1580328323 1170753790 /nfs/dbraw/zinc/75/37/90/1170753790.db2.gz IRQZICGHJUEMNS-BYPYZUCNSA-N 1 1 171.160 -2.332 20 0 AAADMO [NH3+]C[C@H](O)C(=O)Nc1c[nH]nn1 1580328625 1170754711 /nfs/dbraw/zinc/75/47/11/1170754711.db2.gz WHIZQRVEJSOEIL-VKHMYHEASA-N 1 1 171.160 -1.937 20 0 AAADMO [NH3+]C[C@H](O)C(=O)NCc1nnc[nH]1 1580328841 1170754798 /nfs/dbraw/zinc/75/47/98/1170754798.db2.gz PLYJSLCMLJGCEG-BYPYZUCNSA-N 1 1 185.187 -2.260 20 0 AAADMO [NH3+]C[C@H](O)C(=O)NCc1c[nH]nn1 1580328923 1170755037 /nfs/dbraw/zinc/75/50/37/1170755037.db2.gz SMVXUIOXKWOANH-YFKPBYRVSA-N 1 1 185.187 -2.260 20 0 AAADMO [NH3+]CCCNC(=O)CCc1nn[nH]n1 1580298703 1170755480 /nfs/dbraw/zinc/75/54/80/1170755480.db2.gz ZEMJCEOPHKFABA-UHFFFAOYSA-N 1 1 198.230 -1.403 20 0 AAADMO O=C(CC1(O)C[NH2+]C1)Nc1c[nH]nn1 1580516013 1170760230 /nfs/dbraw/zinc/76/02/30/1170760230.db2.gz XHWSXOFWZBORIG-UHFFFAOYSA-N 1 1 197.198 -1.532 20 0 AAADMO O=C(CCc1nn[nH]n1)NC1C[NH2+]C1 1580545695 1170760618 /nfs/dbraw/zinc/76/06/18/1170760618.db2.gz WMGSTMVSMPDCKV-UHFFFAOYSA-N 1 1 196.214 -1.780 20 0 AAADMO Nc1nc(N)nc(NC[C@H]2CC[NH2+]2)n1 1580468480 1170761129 /nfs/dbraw/zinc/76/11/29/1170761129.db2.gz BPDPIXOZVCABPQ-SCSAIBSYSA-N 1 1 195.230 -1.190 20 0 AAADMO O=C(Cc1nnc[nH]1)NCC1C[NH2+]C1 1580577612 1170761275 /nfs/dbraw/zinc/76/12/75/1170761275.db2.gz FZZNHYOHCSBBJQ-UHFFFAOYSA-N 1 1 195.226 -1.317 20 0 AAADMO Nc1nc(N)nc(NC[C@@H]2CC[NH2+]2)n1 1580468474 1170761596 /nfs/dbraw/zinc/76/15/96/1170761596.db2.gz BPDPIXOZVCABPQ-BYPYZUCNSA-N 1 1 195.230 -1.190 20 0 AAADMO O=C(Cc1nnc[nH]1)NC[C@@H]1CC[NH2+]1 1580578174 1170761989 /nfs/dbraw/zinc/76/19/89/1170761989.db2.gz RQZQJQWITNECLO-LURJTMIESA-N 1 1 195.226 -1.175 20 0 AAADMO O=C(COC1C[NH2+]C1)Nc1c[nH]nn1 1580560454 1170762131 /nfs/dbraw/zinc/76/21/31/1170762131.db2.gz NMIJJCRRPKBHHC-UHFFFAOYSA-N 1 1 197.198 -1.268 20 0 AAADMO Nc1cnc(C[NH2+]C(CO)CO)cn1 1580466656 1170762532 /nfs/dbraw/zinc/76/25/32/1170762532.db2.gz SALXUTVLFYCNOO-UHFFFAOYSA-N 1 1 198.226 -1.498 20 0 AAADMO O=C(CCc1c[nH]nn1)NC1C[NH2+]C1 1580542173 1170762767 /nfs/dbraw/zinc/76/27/67/1170762767.db2.gz GXRKDPBCRMRUTE-UHFFFAOYSA-N 1 1 195.226 -1.175 20 0 AAADMO O=C(CCc1cnn[nH]1)NC1C[NH2+]C1 1580542173 1170762775 /nfs/dbraw/zinc/76/27/75/1170762775.db2.gz GXRKDPBCRMRUTE-UHFFFAOYSA-N 1 1 195.226 -1.175 20 0 AAADMO O=C(Cc1nnc[nH]1)NC[C@H]1CC[NH2+]1 1580578175 1170762817 /nfs/dbraw/zinc/76/28/17/1170762817.db2.gz RQZQJQWITNECLO-ZCFIWIBFSA-N 1 1 195.226 -1.175 20 0 AAADMO O=C(Cc1nnc[nH]1)NC1C[NH2+]C1 1580578579 1170762952 /nfs/dbraw/zinc/76/29/52/1170762952.db2.gz YIVHAEXYYJRTCS-UHFFFAOYSA-N 1 1 181.199 -1.565 20 0 AAADMO [NH3+][C@@]1(CO)CCC[N@@H+](CC(=O)[O-])C1 1601176639 1170774779 /nfs/dbraw/zinc/77/47/79/1170774779.db2.gz RFVIWIPVBVMZBR-QMMMGPOBSA-N 1 1 188.227 -1.143 20 0 AAADMO [NH3+][C@@]1(CO)CCC[N@H+](CC(=O)[O-])C1 1601176639 1170774775 /nfs/dbraw/zinc/77/47/75/1170774775.db2.gz RFVIWIPVBVMZBR-QMMMGPOBSA-N 1 1 188.227 -1.143 20 0 AAADMO [NH3+][C@]1(CO)CCC[N@H+](CC(=O)[O-])C1 1601176634 1170776375 /nfs/dbraw/zinc/77/63/75/1170776375.db2.gz RFVIWIPVBVMZBR-MRVPVSSYSA-N 1 1 188.227 -1.143 20 0 AAADMO [NH3+][C@]1(CO)CCC[N@@H+](CC(=O)[O-])C1 1601176634 1170776381 /nfs/dbraw/zinc/77/63/81/1170776381.db2.gz RFVIWIPVBVMZBR-MRVPVSSYSA-N 1 1 188.227 -1.143 20 0 AAADMO NC(=O)C[C@H]1COCC[N@@H+]1CCO 1618614092 1170817786 /nfs/dbraw/zinc/81/77/86/1170817786.db2.gz NKUIEQDHRYHAIY-ZETCQYMHSA-N 1 1 188.227 -1.445 20 0 AAADMO NC(=O)C[C@H]1COCC[N@H+]1CCO 1618614092 1170817796 /nfs/dbraw/zinc/81/77/96/1170817796.db2.gz NKUIEQDHRYHAIY-ZETCQYMHSA-N 1 1 188.227 -1.445 20 0 AAADMO NC(=O)C[C@@H]1COCC[N@@H+]1CCO 1618614091 1170818078 /nfs/dbraw/zinc/81/80/78/1170818078.db2.gz NKUIEQDHRYHAIY-SSDOTTSWSA-N 1 1 188.227 -1.445 20 0 AAADMO NC(=O)C[C@@H]1COCC[N@H+]1CCO 1618614091 1170818089 /nfs/dbraw/zinc/81/80/89/1170818089.db2.gz NKUIEQDHRYHAIY-SSDOTTSWSA-N 1 1 188.227 -1.445 20 0 AAADMO C[C@H]1[C@@H](O)CC[N@H+]1C[C@H](O)CO 1643110701 1170867320 /nfs/dbraw/zinc/86/73/20/1170867320.db2.gz TYGGRCBLZRUFFZ-FXQIFTODSA-N 1 1 175.228 -1.205 20 0 AAADMO C[N@H+](CC(N)=O)C[C@H]1CNC(=O)C1 1652275545 1170896669 /nfs/dbraw/zinc/89/66/69/1170896669.db2.gz VHBSLKHWQFEALU-ZCFIWIBFSA-N 1 1 185.227 -1.460 20 0 AAADMO C[N@H+](CC(N)=O)C[C@@H]1CNC(=O)C1 1652275524 1170898717 /nfs/dbraw/zinc/89/87/17/1170898717.db2.gz VHBSLKHWQFEALU-LURJTMIESA-N 1 1 185.227 -1.460 20 0 AAADMO Nc1nc(N)[nH+]c(N2CC[C@H]2CO)n1 1652270139 1170898766 /nfs/dbraw/zinc/89/87/66/1170898766.db2.gz NPWCTDWQIPWNLI-BYPYZUCNSA-N 1 1 196.214 -1.393 20 0 AAADMO Nc1nc(N)[nH+]c(N2CC[C@@H]2CO)n1 1652270142 1170899911 /nfs/dbraw/zinc/89/99/11/1170899911.db2.gz NPWCTDWQIPWNLI-SCSAIBSYSA-N 1 1 196.214 -1.393 20 0 AAADMO CNC(=O)CC[N@H+]1CC(=O)N[C@@H](C)C1 1654522891 1170917163 /nfs/dbraw/zinc/91/71/63/1170917163.db2.gz ZBIDWUSCDNBFBS-ZETCQYMHSA-N 1 1 199.254 -1.057 20 0 AAADMO CNC(=O)CC[N@@H+]1CC(=O)N[C@@H](C)C1 1654522891 1170917167 /nfs/dbraw/zinc/91/71/67/1170917167.db2.gz ZBIDWUSCDNBFBS-ZETCQYMHSA-N 1 1 199.254 -1.057 20 0 AAADMO CNC(=O)CC[N@H+]1CC(=O)N[C@H](C)C1 1654522890 1170918118 /nfs/dbraw/zinc/91/81/18/1170918118.db2.gz ZBIDWUSCDNBFBS-SSDOTTSWSA-N 1 1 199.254 -1.057 20 0 AAADMO CNC(=O)CC[N@@H+]1CC(=O)N[C@H](C)C1 1654522890 1170918124 /nfs/dbraw/zinc/91/81/24/1170918124.db2.gz ZBIDWUSCDNBFBS-SSDOTTSWSA-N 1 1 199.254 -1.057 20 0 AAADMO CC(=O)N[C@H](C)C[N@H+](C)CC(N)=O 1733027935 1170972279 /nfs/dbraw/zinc/97/22/79/1170972279.db2.gz WTTNYVYULXJTMX-ZCFIWIBFSA-N 1 1 187.243 -1.072 20 0 AAADMO CC(=O)N[C@H](C)C[N@@H+](C)CC(N)=O 1733027935 1170972284 /nfs/dbraw/zinc/97/22/84/1170972284.db2.gz WTTNYVYULXJTMX-ZCFIWIBFSA-N 1 1 187.243 -1.072 20 0 AAADMO CC(=O)N[C@@H](C)C[N@H+](C)CC(N)=O 1733027934 1170973299 /nfs/dbraw/zinc/97/32/99/1170973299.db2.gz WTTNYVYULXJTMX-LURJTMIESA-N 1 1 187.243 -1.072 20 0 AAADMO CC(=O)N[C@@H](C)C[N@@H+](C)CC(N)=O 1733027934 1170973306 /nfs/dbraw/zinc/97/33/06/1170973306.db2.gz WTTNYVYULXJTMX-LURJTMIESA-N 1 1 187.243 -1.072 20 0 AAADMO CC[N@H+]1CC[C@H](CNC(=O)C(N)=O)C1 1753134002 1170975426 /nfs/dbraw/zinc/97/54/26/1170975426.db2.gz SQFGMCMJVIFTAP-SSDOTTSWSA-N 1 1 199.254 -1.070 20 0 AAADMO CC[N@H+]1CC[C@@H](CNC(=O)C(N)=O)C1 1753134003 1170975979 /nfs/dbraw/zinc/97/59/79/1170975979.db2.gz SQFGMCMJVIFTAP-ZETCQYMHSA-N 1 1 199.254 -1.070 20 0 AAADMO C[N@@H+](CCO)CCNC(=O)C(N)=O 1753062288 1170977324 /nfs/dbraw/zinc/97/73/24/1170977324.db2.gz AUJOGPLFKCDSFC-UHFFFAOYSA-N 1 1 189.215 -2.488 20 0 AAADMO