smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCOCCN/C(N)=[NH+]/O 52834148 571675827 /nfs/dbraw/zinc/67/58/27/571675827.db2.gz UNPOJEXFFSRLCB-UHFFFAOYSA-N 1 1 177.204 -1.057 10 30 AAEEMO CCN(CC(=O)NC)/C(N)=[NH+]/O 52834076 571677592 /nfs/dbraw/zinc/67/75/92/571677592.db2.gz HALYXSSMPFCFNY-UHFFFAOYSA-N 1 1 174.204 -1.242 10 30 AAEEMO COC[C@@H](O)CN(C)/C(N)=[NH+]/O 52834739 571677912 /nfs/dbraw/zinc/67/79/12/571677912.db2.gz KCGWCAIYXRAWLG-YFKPBYRVSA-N 1 1 177.204 -1.371 10 30 AAEEMO CS(=O)(=O)NCCN/C(N)=[NH+]/O 52833764 571678559 /nfs/dbraw/zinc/67/85/59/571678559.db2.gz KSTOXLFTBZEUBW-UHFFFAOYSA-N 1 1 196.232 -2.171 10 30 AAEEMO CC(C)N(CC(N)=O)/C(N)=[NH+]/O 52834299 571678718 /nfs/dbraw/zinc/67/87/18/571678718.db2.gz CLHBHVFBAJSPKA-UHFFFAOYSA-N 1 1 174.204 -1.114 10 30 AAEEMO CCNC(=O)CN(C)/C(N)=[NH+]/O 52834403 571678851 /nfs/dbraw/zinc/67/88/51/571678851.db2.gz IYOSHPPHXVBIHR-UHFFFAOYSA-N 1 1 174.204 -1.242 10 30 AAEEMO CC[C@H]([NH2+]CC(=O)NC)/C(N)=N/O 70605089 571681763 /nfs/dbraw/zinc/68/17/63/571681763.db2.gz JJHBKOXTNVYIFG-YFKPBYRVSA-N 1 1 188.231 -1.153 10 30 AAEEMO CC(=O)NCC[NH2+][C@@H](C)/C(N)=N/O 70605594 571682579 /nfs/dbraw/zinc/68/25/79/571682579.db2.gz BHQZVDXWVTUJKK-YFKPBYRVSA-N 1 1 188.231 -1.153 10 30 AAEEMO CC[C@@H]([NH2+]CC(=O)NC)/C(N)=N/O 70605090 571682642 /nfs/dbraw/zinc/68/26/42/571682642.db2.gz JJHBKOXTNVYIFG-RXMQYKEDSA-N 1 1 188.231 -1.153 10 30 AAEEMO CC(=O)NCC[NH2+][C@H](C)/C(N)=N/O 70605595 571683143 /nfs/dbraw/zinc/68/31/43/571683143.db2.gz BHQZVDXWVTUJKK-RXMQYKEDSA-N 1 1 188.231 -1.153 10 30 AAEEMO CC[C@@H]([NH2+][C@@H](C)C(N)=O)/C(N)=N/O 70605629 571684352 /nfs/dbraw/zinc/68/43/52/571684352.db2.gz FPGPELOQVRXLAN-CRCLSJGQSA-N 1 1 188.231 -1.025 10 30 AAEEMO CC[C@@H]([NH2+][C@H](C)C(N)=O)/C(N)=N/O 70605631 571684543 /nfs/dbraw/zinc/68/45/43/571684543.db2.gz FPGPELOQVRXLAN-RFZPGFLSSA-N 1 1 188.231 -1.025 10 30 AAEEMO CC[C@H]([NH2+][C@@H](C)C(N)=O)/C(N)=N/O 70605628 571684874 /nfs/dbraw/zinc/68/48/74/571684874.db2.gz FPGPELOQVRXLAN-WHFBIAKZSA-N 1 1 188.231 -1.025 10 30 AAEEMO C[C@H]([NH2+]C(C)(C)C(N)=O)/C(N)=N/O 70607442 571685612 /nfs/dbraw/zinc/68/56/12/571685612.db2.gz HUGONFDTXRSDRY-BYPYZUCNSA-N 1 1 188.231 -1.025 10 30 AAEEMO C[C@@H]([NH2+]C(C)(C)C(N)=O)/C(N)=N/O 70607443 571686273 /nfs/dbraw/zinc/68/62/73/571686273.db2.gz HUGONFDTXRSDRY-SCSAIBSYSA-N 1 1 188.231 -1.025 10 30 AAEEMO CC[C@H]([NH2+][C@H](C)C(N)=O)/C(N)=N/O 70605630 571686256 /nfs/dbraw/zinc/68/62/56/571686256.db2.gz FPGPELOQVRXLAN-UHNVWZDZSA-N 1 1 188.231 -1.025 10 30 AAEEMO COCC#CC[N@@H+](C)C(CO)CO 687716587 571697407 /nfs/dbraw/zinc/69/74/07/571697407.db2.gz HVDPGWNVOJHBSB-UHFFFAOYSA-N 1 1 187.239 -1.079 10 30 AAEEMO C[N@@H+]1CC[C@@H]1CN=C1NC(=O)C(=O)N1 712562242 571819174 /nfs/dbraw/zinc/81/91/74/571819174.db2.gz IDZHKIRNRGYQRT-RXMQYKEDSA-N 1 1 196.210 -1.708 10 30 AAEEMO C[N@H+]1CC[C@@H]1CN=C1NC(=O)C(=O)N1 712562242 571819176 /nfs/dbraw/zinc/81/91/76/571819176.db2.gz IDZHKIRNRGYQRT-RXMQYKEDSA-N 1 1 196.210 -1.708 10 30 AAEEMO C[N@@H+]1CC[C@H]1CN=C1NC(=O)C(=O)N1 712562244 571822053 /nfs/dbraw/zinc/82/20/53/571822053.db2.gz IDZHKIRNRGYQRT-YFKPBYRVSA-N 1 1 196.210 -1.708 10 30 AAEEMO C[N@H+]1CC[C@H]1CN=C1NC(=O)C(=O)N1 712562244 571822056 /nfs/dbraw/zinc/82/20/56/571822056.db2.gz IDZHKIRNRGYQRT-YFKPBYRVSA-N 1 1 196.210 -1.708 10 30 AAEEMO CN(C)N=C(N)C(N)=[NH+]N(C)C 38312350 571841115 /nfs/dbraw/zinc/84/11/15/571841115.db2.gz ASJUNXPAUZJNPE-UHFFFAOYSA-N 1 1 172.236 -1.346 10 30 AAEEMO C#CC[C@@H]([NH3+])C(=O)c1nnnn1C 687850435 571843820 /nfs/dbraw/zinc/84/38/20/571843820.db2.gz OZBGXXQPUJGGHT-RXMQYKEDSA-N 1 1 179.183 -1.257 10 30 AAEEMO C#CC[C@H]([NH3+])C(=O)c1nnnn1C 687850436 571845400 /nfs/dbraw/zinc/84/54/00/571845400.db2.gz OZBGXXQPUJGGHT-YFKPBYRVSA-N 1 1 179.183 -1.257 10 30 AAEEMO C[C@@H]1CC(=O)NN/C1=[NH+]\N 38433710 571846395 /nfs/dbraw/zinc/84/63/95/571846395.db2.gz JPBRFZNPGNQLOM-GSVOUGTGSA-N 1 1 142.162 -1.081 10 30 AAEEMO C[C@H]1CC(=O)NN/C1=[NH+]\N 38433711 571847439 /nfs/dbraw/zinc/84/74/39/571847439.db2.gz JPBRFZNPGNQLOM-VKHMYHEASA-N 1 1 142.162 -1.081 10 30 AAEEMO CC[C@@H](N)NC(N)=[NH2+] 116966896 571853931 /nfs/dbraw/zinc/85/39/31/571853931.db2.gz VNZJTKILKQQYQV-VKHMYHEASA-N 1 1 116.168 -1.045 10 30 AAEEMO CC[C@H](N)NC(N)=[NH2+] 116966898 571854485 /nfs/dbraw/zinc/85/44/85/571854485.db2.gz VNZJTKILKQQYQV-GSVOUGTGSA-N 1 1 116.168 -1.045 10 30 AAEEMO C#C[NH2+][C@H](CC(N)=O)C(N)=O 220785672 571872914 /nfs/dbraw/zinc/87/29/14/571872914.db2.gz YOJBUSZKNIKKAP-SCSAIBSYSA-N 1 1 155.157 -2.104 10 30 AAEEMO C#C[NH2+][C@@H](CC(N)=O)C(N)=O 220785613 571878893 /nfs/dbraw/zinc/87/88/93/571878893.db2.gz YOJBUSZKNIKKAP-BYPYZUCNSA-N 1 1 155.157 -2.104 10 30 AAEEMO C[NH2+][C@@H]1CNC(=NC(N)=O)NC1=O 39074778 571881824 /nfs/dbraw/zinc/88/18/24/571881824.db2.gz YZYUOXBMEKWXLI-GSVOUGTGSA-N 1 1 185.187 -1.431 10 30 AAEEMO C[NH2+][C@H]1CNC(=NC(N)=O)NC1=O 39074779 571881857 /nfs/dbraw/zinc/88/18/57/571881857.db2.gz YZYUOXBMEKWXLI-VKHMYHEASA-N 1 1 185.187 -1.431 10 30 AAEEMO CN1C(=O)/C(=N\O)[C@@H]([NH3+])N(C)C1=O 139157797 571892715 /nfs/dbraw/zinc/89/27/15/571892715.db2.gz OPTBJCNKLFJJCC-PKGHQEQGSA-N 1 1 186.171 -1.375 10 30 AAEEMO COC[C@@H](CN/C(N)=[NH+]/O)OC 234772418 571944326 /nfs/dbraw/zinc/94/43/26/571944326.db2.gz UQLCGCYCBWQQSK-RXMQYKEDSA-N 1 1 177.204 -1.059 10 30 AAEEMO C#CCOC(=O)[C@H]([NH3+])CO 113934948 571961857 /nfs/dbraw/zinc/96/18/57/571961857.db2.gz WBRYNAUZEPZJKF-RXMQYKEDSA-N 1 1 143.142 -1.518 10 30 AAEEMO C#CCOC(=O)[C@@H]([NH3+])CO 113934947 571961905 /nfs/dbraw/zinc/96/19/05/571961905.db2.gz WBRYNAUZEPZJKF-YFKPBYRVSA-N 1 1 143.142 -1.518 10 30 AAEEMO COC[C@@H]([NH3+])C(=O)NO 88004446 571976124 /nfs/dbraw/zinc/97/61/24/571976124.db2.gz HSEIUOWFUMAQGE-GSVOUGTGSA-N 1 1 134.135 -1.535 10 30 AAEEMO COC[C@H]([NH3+])C(=O)NO 88004445 571976224 /nfs/dbraw/zinc/97/62/24/571976224.db2.gz HSEIUOWFUMAQGE-VKHMYHEASA-N 1 1 134.135 -1.535 10 30 AAEEMO C=C[C@]([NH3+])(CC(N)=O)C(N)=O 18685437 571984021 /nfs/dbraw/zinc/98/40/21/571984021.db2.gz LAESORMPTHFKRT-LURJTMIESA-N 1 1 157.173 -1.769 10 30 AAEEMO COC[C@H](O)[C@H](O)[C@@H](O)[C@@H]([NH3+])C=O 238380926 572009295 /nfs/dbraw/zinc/00/92/95/572009295.db2.gz SDQXPJMIFBJUIS-AXMZGBSTSA-N 1 1 193.199 -2.758 10 30 AAEEMO C[N@@H+](CCCO)CCC(=O)ONN 300881960 572010705 /nfs/dbraw/zinc/01/07/05/572010705.db2.gz ZLHQDNVJVPKOOA-UHFFFAOYSA-N 1 1 191.231 -1.388 10 30 AAEEMO CO[C@@H]([C@@H](O)[C@@H]([NH3+])C=O)[C@H](O)CO 238337065 572016035 /nfs/dbraw/zinc/01/60/35/572016035.db2.gz QFIOUEWINLGLHE-BNHYGAARSA-N 1 1 193.199 -2.758 10 30 AAEEMO CNC(=O)C[NH2+]CC(=O)NCC#N 37224927 572107626 /nfs/dbraw/zinc/10/76/26/572107626.db2.gz UJVGCBVRUHTNRF-UHFFFAOYSA-N 1 1 184.199 -2.038 10 30 AAEEMO CC(C)(N/C(N)=[NH+]/O)C(N)=O 17537080 572109631 /nfs/dbraw/zinc/10/96/31/572109631.db2.gz XPLCNIYCZZSAPZ-UHFFFAOYSA-N 1 1 160.177 -1.456 10 30 AAEEMO NC(=O)OC[C@H]([NH3+])C(=O)NO 238601010 572115759 /nfs/dbraw/zinc/11/57/59/572115759.db2.gz AYBWAAXTYCAPOV-REOHCLBHSA-N 1 1 163.133 -2.086 10 30 AAEEMO NC(=O)OC[C@@H]([NH3+])C(=O)NO 238580925 572116055 /nfs/dbraw/zinc/11/60/55/572116055.db2.gz AYBWAAXTYCAPOV-UWTATZPHSA-N 1 1 163.133 -2.086 10 30 AAEEMO C#CCCNC(=O)[C@@H]([NH3+])CC(N)=O 69791162 572144864 /nfs/dbraw/zinc/14/48/64/572144864.db2.gz MKBQADRDCYOROB-LURJTMIESA-N 1 1 183.211 -1.671 10 30 AAEEMO COC[C@H](CN/C(N)=[NH+]/O)OC 300388750 572155685 /nfs/dbraw/zinc/15/56/85/572155685.db2.gz UQLCGCYCBWQQSK-YFKPBYRVSA-N 1 1 177.204 -1.059 10 30 AAEEMO C[N@@H+](CCNC(N)N=N)C1CC1 82955838 572185594 /nfs/dbraw/zinc/18/55/94/572185594.db2.gz VWMCPRSJVIIBPJ-UHFFFAOYSA-N 1 1 171.248 -1.141 10 30 AAEEMO NC(N)=[NH+]OC[C@@H]([NH3+])C(=O)[O-] 35975623 572189649 /nfs/dbraw/zinc/18/96/49/572189649.db2.gz GDHISVDWZGYPJH-UWTATZPHSA-N 1 1 162.149 -2.397 10 30 AAEEMO CN(C)CC[NH2+]C/C(N)=N/O 70202700 572194655 /nfs/dbraw/zinc/19/46/55/572194655.db2.gz PPEKOIGXCYDBIP-UHFFFAOYSA-N 1 1 160.221 -1.116 10 30 AAEEMO CC(=O)NCC[NH2+]C/C(N)=N/O 70199655 572194935 /nfs/dbraw/zinc/19/49/35/572194935.db2.gz NNHHEICFPZQMPW-UHFFFAOYSA-N 1 1 174.204 -1.542 10 30 AAEEMO C[C@H](/C(N)=N/O)[NH+](CCO)CCO 43516130 572237874 /nfs/dbraw/zinc/23/78/74/572237874.db2.gz OKWFZYHNPFBNBT-ZCFIWIBFSA-N 1 1 191.231 -1.592 10 30 AAEEMO C[C@@H](/C(N)=N/O)[NH+](CCO)CCO 43516129 572237918 /nfs/dbraw/zinc/23/79/18/572237918.db2.gz OKWFZYHNPFBNBT-LURJTMIESA-N 1 1 191.231 -1.592 10 30 AAEEMO CC[C@H]([NH2+]C(CO)CO)/C(N)=N/O 83695787 572379537 /nfs/dbraw/zinc/37/95/37/572379537.db2.gz WQJUYWWIXSMXAK-LURJTMIESA-N 1 1 191.231 -1.546 10 30 AAEEMO C[C@H]([NH2+]C(CO)CO)/C(N)=N/O 83695754 572380274 /nfs/dbraw/zinc/38/02/74/572380274.db2.gz SBRUOYJEDWINRL-BYPYZUCNSA-N 1 1 177.204 -1.936 10 30 AAEEMO C[C@@H]([NH2+]C(CO)CO)/C(N)=N/O 83695757 572380469 /nfs/dbraw/zinc/38/04/69/572380469.db2.gz SBRUOYJEDWINRL-SCSAIBSYSA-N 1 1 177.204 -1.936 10 30 AAEEMO CC[C@@H]([NH2+]C(CO)CO)/C(N)=N/O 83695790 572380576 /nfs/dbraw/zinc/38/05/76/572380576.db2.gz WQJUYWWIXSMXAK-ZCFIWIBFSA-N 1 1 191.231 -1.546 10 30 AAEEMO C#CC[N@H+]1C[C@@H](O)[C@H](O)[C@@H](CO)C1 307100169 572380844 /nfs/dbraw/zinc/38/08/44/572380844.db2.gz XNXJJKWOWSURNO-IWSPIJDZSA-N 1 1 185.223 -1.735 10 30 AAEEMO N/C(C[NH2+]C(CO)CO)=N/O 83695791 572381456 /nfs/dbraw/zinc/38/14/56/572381456.db2.gz KZRAUSOOUMWCTG-UHFFFAOYSA-N 1 1 163.177 -2.324 10 30 AAEEMO N#CCNC(=O)C[NH2+]C1COC1 87195317 572394134 /nfs/dbraw/zinc/39/41/34/572394134.db2.gz HZXSNKHRKFUPNN-UHFFFAOYSA-N 1 1 169.184 -1.385 10 30 AAEEMO C=C[C@H]1C[N@@H+]2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O 307283297 572410259 /nfs/dbraw/zinc/41/02/59/572410259.db2.gz JPFSBZFHQNZZFP-SRQGCSHVSA-N 1 1 199.250 -1.041 10 30 AAEEMO COC(=O)[C@H]([NH3+])CCC(=O)NO 238800092 572434810 /nfs/dbraw/zinc/43/48/10/572434810.db2.gz UPLHSCGRQPSUHI-SCSAIBSYSA-N 1 1 176.172 -1.228 10 30 AAEEMO CCOC(=O)[C@H](N)CO[NH+]=C(N)N 238253869 572460681 /nfs/dbraw/zinc/46/06/81/572460681.db2.gz BDRCMDOOJCYAOU-SCSAIBSYSA-N 1 1 190.203 -1.918 10 30 AAEEMO C=CCC(=O)N1CC[NH2+]C[C@H]1C(N)=O 84023263 572480548 /nfs/dbraw/zinc/48/05/48/572480548.db2.gz QVQFMXWIHYYPIW-ZETCQYMHSA-N 1 1 197.238 -1.152 10 30 AAEEMO [NH3+][C@H](CS)C(=O)OCCO 141358316 572483867 /nfs/dbraw/zinc/48/38/67/572483867.db2.gz VLIHNGMXUIJCTK-SCSAIBSYSA-N 1 1 165.214 -1.221 10 30 AAEEMO C[N@H+](CCC=O)CC(N)=O 62540538 572503237 /nfs/dbraw/zinc/50/32/37/572503237.db2.gz DCWHNTRFQBEUOL-UHFFFAOYSA-N 1 1 144.174 -1.008 10 30 AAEEMO C[N@@H+](CCC=O)CC(N)=O 62540538 572503243 /nfs/dbraw/zinc/50/32/43/572503243.db2.gz DCWHNTRFQBEUOL-UHFFFAOYSA-N 1 1 144.174 -1.008 10 30 AAEEMO C=CC[N@H+]1C[C@H](O)[C@H](O)[C@@H](CO)C1 307449712 572505957 /nfs/dbraw/zinc/50/59/57/572505957.db2.gz BJBIKSIUSBGNDA-HRDYMLBCSA-N 1 1 187.239 -1.182 10 30 AAEEMO C=CC[N@H+]1C[C@H](O)[C@H](O)[C@H](CO)C1 307449716 572510114 /nfs/dbraw/zinc/51/01/14/572510114.db2.gz BJBIKSIUSBGNDA-XHNCKOQMSA-N 1 1 187.239 -1.182 10 30 AAEEMO CC[NH2+][C@H](C=O)[C@@H](O)[C@@H](O)CO 238279648 572513986 /nfs/dbraw/zinc/51/39/86/572513986.db2.gz QXZUNNZWAKUUBS-DSYKOEDSSA-N 1 1 177.200 -2.123 10 30 AAEEMO CC[NH2+][C@H](C=O)[C@H](O)[C@@H](O)CO 238279682 572514849 /nfs/dbraw/zinc/51/48/49/572514849.db2.gz QXZUNNZWAKUUBS-VQVTYTSYSA-N 1 1 177.200 -2.123 10 30 AAEEMO COC[C@H](O)[C@H](O)[C@H](O)[C@@H]([NH3+])C=O 308060886 572550713 /nfs/dbraw/zinc/55/07/13/572550713.db2.gz SDQXPJMIFBJUIS-YTLHQDLWSA-N 1 1 193.199 -2.758 10 30 AAEEMO COC[C@H](O)[C@H](O)[C@@H](O)[C@H]([NH3+])C=O 308060884 572551609 /nfs/dbraw/zinc/55/16/09/572551609.db2.gz SDQXPJMIFBJUIS-BWBBJGPYSA-N 1 1 193.199 -2.758 10 30 AAEEMO NN=C/N=N\C(N)=[NH+]N 307804852 572554869 /nfs/dbraw/zinc/55/48/69/572554869.db2.gz DOHVUTPLBAHEJZ-VHARFBHJSA-N 1 1 129.127 -1.471 10 30 AAEEMO C#CCC[N@@H+]1CC[C@@](O)(C(N)=O)C1 306283391 572570812 /nfs/dbraw/zinc/57/08/12/572570812.db2.gz IIRIAWGDTAEQAV-VIFPVBQESA-N 1 1 182.223 -1.068 10 30 AAEEMO C=C(C)[C@H](CO)[N@H+]1C[C@H](O)[C@H](O)C1 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175.188 -1.305 10 30 AAEEMO C#CC[C@H]([NH3+])c1nnc(N)n1N 128142773 343825757 /nfs/dbraw/zinc/82/57/57/343825757.db2.gz FGXDFKOQUVJSGQ-BYPYZUCNSA-N 1 1 166.188 -1.403 10 30 AAEEMO C#CC[NH2+][C@@H]1CC(=O)N(C)C1=O 36850738 166025974 /nfs/dbraw/zinc/02/59/74/166025974.db2.gz XSJBOTIAWCVAJK-ZCFIWIBFSA-N 1 1 166.180 -1.034 10 30 AAEEMO C#CC[NH2+][C@@H]1CC(=O)NC1=O 102669592 166026151 /nfs/dbraw/zinc/02/61/51/166026151.db2.gz GMRQQMKNGIRDSP-RXMQYKEDSA-N 1 1 152.153 -1.376 10 30 AAEEMO C#CC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O 37487580 166026588 /nfs/dbraw/zinc/02/65/88/166026588.db2.gz SNJVKENPYDRUAO-RQJHMYQMSA-N 1 1 189.236 -1.633 10 30 AAEEMO C#CC[NH2+][C@H]1CC(=O)N(C)C1=O 102664875 166026620 /nfs/dbraw/zinc/02/66/20/166026620.db2.gz XSJBOTIAWCVAJK-LURJTMIESA-N 1 1 166.180 -1.034 10 30 AAEEMO C#CC[NH2+][C@H]1CS(=O)(=O)C[C@H]1O 37487583 166026695 /nfs/dbraw/zinc/02/66/95/166026695.db2.gz SNJVKENPYDRUAO-NKWVEPMBSA-N 1 1 189.236 -1.633 10 30 AAEEMO C#CC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O 37487581 166026785 /nfs/dbraw/zinc/02/67/85/166026785.db2.gz SNJVKENPYDRUAO-BQBZGAKWSA-N 1 1 189.236 -1.633 10 30 AAEEMO C#CC[NH2+][C@H]1CC(=O)NC1=O 36853578 166027012 /nfs/dbraw/zinc/02/70/12/166027012.db2.gz GMRQQMKNGIRDSP-YFKPBYRVSA-N 1 1 152.153 -1.376 10 30 AAEEMO C/[NH+]=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO 227621433 166071421 /nfs/dbraw/zinc/07/14/21/166071421.db2.gz RKMBAGSNCOGHAE-SPLGLFCBSA-N 1 1 193.199 -2.877 10 30 AAEEMO C/[NH+]=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO 250664583 166071754 /nfs/dbraw/zinc/07/17/54/166071754.db2.gz RKMBAGSNCOGHAE-PWORLXSPSA-N 1 1 193.199 -2.877 10 30 AAEEMO C/[NH+]=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO 250664587 166072003 /nfs/dbraw/zinc/07/20/03/166072003.db2.gz RKMBAGSNCOGHAE-RKGCUAFNSA-N 1 1 193.199 -2.877 10 30 AAEEMO C=CCNC(=O)[C@@H]([NH3+])CC(N)=O 37481849 166184696 /nfs/dbraw/zinc/18/46/96/166184696.db2.gz HKLFPWMDYZCVGM-YFKPBYRVSA-N 1 1 171.200 -1.509 10 30 AAEEMO C=CCNC(=O)[C@H]([NH3+])CC(N)=O 37481848 166184922 /nfs/dbraw/zinc/18/49/22/166184922.db2.gz HKLFPWMDYZCVGM-RXMQYKEDSA-N 1 1 171.200 -1.509 10 30 AAEEMO C[NH2+][C@@H]1CNC(NC(C)=O)=CC1=O 39126506 168042895 /nfs/dbraw/zinc/04/28/95/168042895.db2.gz VOCFILYYQDYBPK-ZCFIWIBFSA-N 1 1 183.211 -1.276 10 30 AAEEMO C[NH2+][C@H]1CNC(NC(C)=O)=CC1=O 39126507 168059643 /nfs/dbraw/zinc/05/96/43/168059643.db2.gz VOCFILYYQDYBPK-LURJTMIESA-N 1 1 183.211 -1.276 10 30 AAEEMO CS(=O)(=O)CC[C@H]([NH3+])C(=O)NO 27105714 168291503 /nfs/dbraw/zinc/29/15/03/168291503.db2.gz BYTUFYKBWBMCHW-BYPYZUCNSA-N 1 1 196.228 -1.746 10 30 AAEEMO C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]([NH3+])C=O 6036997 168397663 /nfs/dbraw/zinc/39/76/63/168397663.db2.gz NTBYIQWZAVDRHA-JGWLITMVSA-N 1 1 163.173 -2.385 10 30 AAEEMO C[C@@H](O)[C@@H](O)[C@H](O)[C@H]([NH3+])C=O 94992764 168398211 /nfs/dbraw/zinc/39/82/11/168398211.db2.gz NTBYIQWZAVDRHA-KVTDHHQDSA-N 1 1 163.173 -2.385 10 30 AAEEMO C[C@@H](O)[C@H](O)[C@H](O)[C@H]([NH3+])C=O 33902936 168399370 /nfs/dbraw/zinc/39/93/70/168399370.db2.gz NTBYIQWZAVDRHA-ARQDHWQXSA-N 1 1 163.173 -2.385 10 30 in-vitro AAEEMO C[C@@H](O)[C@H](O)[C@H](O)[C@@H]([NH3+])C=O 113913152 168399480 /nfs/dbraw/zinc/39/94/80/168399480.db2.gz NTBYIQWZAVDRHA-DPYQTVNSSA-N 1 1 163.173 -2.385 10 30 AAEEMO C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]([NH3+])C=O 150094929 168399858 /nfs/dbraw/zinc/39/98/58/168399858.db2.gz NTBYIQWZAVDRHA-VANKVMQKSA-N 1 1 163.173 -2.385 10 30 AAEEMO N#CCCNC(=O)C[NH2+]CC(N)=O 20056859 169094322 /nfs/dbraw/zinc/09/43/22/169094322.db2.gz AABVWZGMAXXNDX-UHFFFAOYSA-N 1 1 184.199 -1.909 10 30 AAEEMO N#CCCNC(=O)CNCCC[NH3+] 51355793 169094340 /nfs/dbraw/zinc/09/43/40/169094340.db2.gz IKGYOIDWSBEKMP-UHFFFAOYSA-N 1 1 184.243 -1.045 10 30 AAEEMO N#CCNC(=O)CNCCC[NH3+] 51355794 169096887 /nfs/dbraw/zinc/09/68/87/169096887.db2.gz JVELOKAETAMVEU-UHFFFAOYSA-N 1 1 170.216 -1.435 10 30 AAEEMO N#CCNC(=O)C[NH2+]CC(N)=O 20056861 169097426 /nfs/dbraw/zinc/09/74/26/169097426.db2.gz ASELLYGOMFIVPF-UHFFFAOYSA-N 1 1 170.172 -2.299 10 30 AAEEMO NN=C(N)CC(N)=[NH+]N 4203861 169134468 /nfs/dbraw/zinc/13/44/68/169134468.db2.gz AODDEVXWEVDOJH-UHFFFAOYSA-N 1 1 130.155 -2.162 10 30 AAEEMO N[NH+]=C(N)N1CCNCC1 39079123 169134791 /nfs/dbraw/zinc/13/47/91/169134791.db2.gz USAOHVMSBYKFFK-UHFFFAOYSA-N 1 1 143.194 -1.920 10 30 AAEEMO NC(=[NH2+])N=NC=CN=NC(N)N 16969657 169138417 /nfs/dbraw/zinc/13/84/17/169138417.db2.gz JCJMVSDVPRRNSU-UVEKSMONSA-N 1 1 170.180 -2.076 10 30 AAEEMO NC(=O)C[C@H]([NH3+])C(=O)NO 13548388 169152730 /nfs/dbraw/zinc/15/27/30/169152730.db2.gz DHIFUYFERUDMAF-REOHCLBHSA-N 1 1 147.134 -2.306 10 30 AAEEMO NC(=O)C[C@H]([NH3+])C=O 79274886 169155661 /nfs/dbraw/zinc/15/56/61/169155661.db2.gz FVRHIJPPPSYMGI-VKHMYHEASA-N 1 1 116.120 -1.612 10 30 AAEEMO [NH3+]CC[NH2+][C@@H](CS)C(=O)[O-] 34283619 169189246 /nfs/dbraw/zinc/18/92/46/169189246.db2.gz JDPJOMBMWZQSCY-BYPYZUCNSA-N 1 1 164.230 -1.082 10 30 AAEEMO [NH3+][C@@H](C=O)[C@@H](O)[C@H](O)CO 100113419 169243139 /nfs/dbraw/zinc/24/31/39/169243139.db2.gz RNZJRDIKDNXKIJ-VPENINKCSA-N 1 1 149.146 -2.773 10 30 AAEEMO [NH3+][C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)CO 33838178 169243682 /nfs/dbraw/zinc/24/36/82/169243682.db2.gz FZHXIRIBWMQPQF-UNTFVMJOSA-N 1 1 179.172 -3.412 10 30 AAEEMO [NH3+][C@@H](C=O)[C@@H](O)C=O 34874692 169243750 /nfs/dbraw/zinc/24/37/50/169243750.db2.gz HWBAZNKIRINOKC-IMJSIDKUSA-N 1 1 117.104 -1.928 10 30 AAEEMO [NH3+][C@@H](CS)C(=O)OCCO 39058475 169246594 /nfs/dbraw/zinc/24/65/94/169246594.db2.gz VLIHNGMXUIJCTK-BYPYZUCNSA-N 1 1 165.214 -1.221 10 30 AAEEMO [NH3+][C@@H]1CN(O)C1=O 39118186 169257049 /nfs/dbraw/zinc/25/70/49/169257049.db2.gz WIPRZRRNYWZHTF-UWTATZPHSA-N 1 1 102.093 -1.455 10 30 AAEEMO [NH3+][C@H](C=O)[C@H](O)[C@H](O)CO 5132011 169263262 /nfs/dbraw/zinc/26/32/62/169263262.db2.gz RNZJRDIKDNXKIJ-WDCZJNDASA-N 1 1 149.146 -2.773 10 30 in-vitro AAEEMO [NH3+][C@H](C=O)[C@@H](O)C=O 34874693 169263697 /nfs/dbraw/zinc/26/36/97/169263697.db2.gz HWBAZNKIRINOKC-DMTCNVIQSA-N 1 1 117.104 -1.928 10 30 AAEEMO N[C@H]1C[NH2+][C@@H](C=O)C1 72266179 169277012 /nfs/dbraw/zinc/27/70/12/169277012.db2.gz MGZJPEYBWNQUHM-RFZPGFLSSA-N 1 1 114.148 -1.126 10 30 AAEEMO [NH3+][C@H]1CN(O)C1=O 39118184 169277144 /nfs/dbraw/zinc/27/71/44/169277144.db2.gz WIPRZRRNYWZHTF-REOHCLBHSA-N 1 1 102.093 -1.455 10 30 AAEEMO N[C@H]1C[NH2+][C@H](C=O)C1 72266177 169277639 /nfs/dbraw/zinc/27/76/39/169277639.db2.gz MGZJPEYBWNQUHM-UHNVWZDZSA-N 1 1 114.148 -1.126 10 30 AAEEMO C#CCNC(=O)[C@@H]([NH3+])CC(N)=O 37481853 171033037 /nfs/dbraw/zinc/03/30/37/171033037.db2.gz NYVSOUIXYIUDKH-YFKPBYRVSA-N 1 1 169.184 -2.062 10 30 AAEEMO C#CCNC(=O)[C@H]([NH3+])CC(N)=O 37481852 171033087 /nfs/dbraw/zinc/03/30/87/171033087.db2.gz NYVSOUIXYIUDKH-RXMQYKEDSA-N 1 1 169.184 -2.062 10 30 AAEEMO N#CCCOC(=O)[C@@H]([NH3+])CO 39058014 171068072 /nfs/dbraw/zinc/06/80/72/171068072.db2.gz FJFQBGMCJZLQPK-YFKPBYRVSA-N 1 1 158.157 -1.237 10 30 AAEEMO NC(=[NH2+])NC(=[NH2+])NCc1nn[n-]n1 215767452 344391873 /nfs/dbraw/zinc/39/18/73/344391873.db2.gz JRHXODGLMNBNMB-UHFFFAOYSA-N 1 1 183.179 -2.712 10 30 AAEEMO CN1CC(CNC(N)=[NH2+])C1 221775256 344445646 /nfs/dbraw/zinc/44/56/46/344445646.db2.gz CGGLPRNBVZGZDL-UHFFFAOYSA-N 1 1 142.206 -1.179 10 30 AAEEMO N/C(N[C@H]1CNC(=O)C1)=[NH+]\O 229369194 344593107 /nfs/dbraw/zinc/59/31/07/344593107.db2.gz QANNIUYLSHDXIT-GSVOUGTGSA-N 1 1 158.161 -1.832 10 30 AAEEMO N/C(N[C@@H]1CNC(=O)C1)=[NH+]\O 229369185 344593152 /nfs/dbraw/zinc/59/31/52/344593152.db2.gz QANNIUYLSHDXIT-VKHMYHEASA-N 1 1 158.161 -1.832 10 30 AAEEMO C[C@H]1CN(/C(N)=[NH+]/O)C[C@H](CO)O1 230024933 344624253 /nfs/dbraw/zinc/62/42/53/344624253.db2.gz VNVCQBAUTBOTPR-NTSWFWBYSA-N 1 1 189.215 -1.228 10 30 AAEEMO C[C@@H]1CN(/C(N)=[NH+]/O)C[C@H](CO)O1 230024928 344624297 /nfs/dbraw/zinc/62/42/97/344624297.db2.gz VNVCQBAUTBOTPR-PHDIDXHHSA-N 1 1 189.215 -1.228 10 30 AAEEMO C[C@H](NC(N)=[NH+]N)c1nnc[nH]1 230429912 344635963 /nfs/dbraw/zinc/63/59/63/344635963.db2.gz XATYKCIOEVHBIC-VKHMYHEASA-N 1 1 169.192 -1.356 10 30 AAEEMO CNC(N[C@@H](C)c1nnc[nH]1)=[NH+]N 230433275 344635967 /nfs/dbraw/zinc/63/59/67/344635967.db2.gz WAIIHXBMVSMUQY-BYPYZUCNSA-N 1 1 183.219 -1.096 10 30 AAEEMO C#C[C@@H](NN)[C@@H]1C[N@H+](C)CCN1C 234334439 344718154 /nfs/dbraw/zinc/71/81/54/344718154.db2.gz YJINIUVVMMDZGE-BDAKNGLRSA-N 1 1 182.271 -1.303 10 30 AAEEMO C#C[C@@H](NN)[C@H]1C[N@@H+](C)CCO1 234349409 344718688 /nfs/dbraw/zinc/71/86/88/344718688.db2.gz AMENMSVZRLLDHW-HTQZYQBOSA-N 1 1 169.228 -1.218 10 30 AAEEMO NC(=O)[C@H]1CC[N@@H+](CC=O)C1 236203473 344777445 /nfs/dbraw/zinc/77/74/45/344777445.db2.gz OBSCMTFLTWYHBS-LURJTMIESA-N 1 1 156.185 -1.008 10 30 AAEEMO [NH3+][C@@H](C=O)[C@@H](O)[C@@H](O)CO 238611185 344815718 /nfs/dbraw/zinc/81/57/18/344815718.db2.gz RNZJRDIKDNXKIJ-VAYJURFESA-N 1 1 149.146 -2.773 10 30 AAEEMO C[C@H](/C(N)=N/O)[NH+]1C[C@@H](O)[C@H](O)C1 300058341 344968544 /nfs/dbraw/zinc/96/85/44/344968544.db2.gz BDCWZRMYNSJQOC-HSUXUTPPSA-N 1 1 189.215 -1.841 10 30 AAEEMO O=CC[N@@H+]1C[C@H]2C(=O)NC(=O)[C@H]2C1 306830045 345644196 /nfs/dbraw/zinc/64/41/96/345644196.db2.gz KUYQNDURXOKVTK-OLQVQODUSA-N 1 1 182.179 -1.610 10 30 AAEEMO N/C(NC1COCCOC1)=[NH+]\O 307060498 345785733 /nfs/dbraw/zinc/78/57/33/345785733.db2.gz DMXJTDSSSYOQQQ-UHFFFAOYSA-N 1 1 175.188 -1.305 10 30 AAEEMO O=CC[NH+]1C[C@H]2C(=O)NC(=O)[C@@H]2C1 307328841 345974499 /nfs/dbraw/zinc/97/44/99/345974499.db2.gz KUYQNDURXOKVTK-PHDIDXHHSA-N 1 1 182.179 -1.610 10 30 AAEEMO Cc1nc([C@@H](C)NC(N)=[NH+]N)n[nH]1 307368243 345999075 /nfs/dbraw/zinc/99/90/75/345999075.db2.gz PRMGFBLWVWLGAP-GSVOUGTGSA-N 1 1 183.219 -1.048 10 30 AAEEMO CO[C@@H]1C[C@@H](CO)N(/C(N)=[NH+]/O)C1 307424588 346033690 /nfs/dbraw/zinc/03/36/90/346033690.db2.gz ORZVNNMLJMHTQK-NTSWFWBYSA-N 1 1 189.215 -1.228 10 30 AAEEMO NC(N)=NOCCC[NH3+] 5113445 290727228 /nfs/dbraw/zinc/72/72/28/290727228.db2.gz JGMONYLSKFKAJN-UHFFFAOYSA-N 1 1 132.167 -1.460 10 30 endogenous,in-man AAEEMO CS(=O)(=O)CCN/C(N)=[NH+]/O 52833062 343308684 /nfs/dbraw/zinc/30/86/84/343308684.db2.gz 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/nfs/dbraw/zinc/39/75/02/352397502.db2.gz DZKVMOHORGTPJE-UHFFFAOYSA-N 1 1 169.184 -1.539 10 30 AAEEMO C[C@H](C=O)[NH+]1C[C@@H](O)[C@H](O)C1 575507419 352441087 /nfs/dbraw/zinc/44/10/87/352441087.db2.gz FQHSANBBGGNDGM-FSDSQADBSA-N 1 1 159.185 -1.389 10 30 AAEEMO C[C@@H](C=O)[N@@H+]1C[C@H](O)[C@H](O)C1 575507425 352441476 /nfs/dbraw/zinc/44/14/76/352441476.db2.gz FQHSANBBGGNDGM-LYFYHCNISA-N 1 1 159.185 -1.389 10 30 AAEEMO C[C@@H](C=O)[N@H+]1C[C@H](O)[C@H](O)C1 575507425 352441478 /nfs/dbraw/zinc/44/14/78/352441478.db2.gz FQHSANBBGGNDGM-LYFYHCNISA-N 1 1 159.185 -1.389 10 30 AAEEMO C[C@H](C=O)[N@@H+]1C[C@H](O)[C@H](O)C1 575507426 352441517 /nfs/dbraw/zinc/44/15/17/352441517.db2.gz FQHSANBBGGNDGM-QYNIQEEDSA-N 1 1 159.185 -1.389 10 30 AAEEMO C[C@H](C=O)[N@H+]1C[C@H](O)[C@H](O)C1 575507426 352441520 /nfs/dbraw/zinc/44/15/20/352441520.db2.gz FQHSANBBGGNDGM-QYNIQEEDSA-N 1 1 159.185 -1.389 10 30 AAEEMO C[C@H](C=O)[NH+]1C[C@H](O)[C@@H](O)C1 575507427 352441690 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N#CCNC(=O)[C@H]([NH3+])CC(N)=O 40860065 573769959 /nfs/dbraw/zinc/76/99/59/573769959.db2.gz XIVVOIOANVSPLE-SCSAIBSYSA-N 1 1 170.172 -2.171 10 30 AAEEMO N[NH+]=C(N)NC[C@@H]1CCC[C@@H]1O 84239234 573804475 /nfs/dbraw/zinc/80/44/75/573804475.db2.gz KQWDKLWNPDENHM-WDSKDSINSA-N 1 1 172.232 -1.075 10 30 AAEEMO [NH3+]CC#CC(=O)NC12CCN(CC1)C2 717557917 573807688 /nfs/dbraw/zinc/80/76/88/573807688.db2.gz YAJVQJYSHWBTBN-UHFFFAOYSA-N 1 1 193.250 -1.087 10 30 AAEEMO N/C(N[C@@H]1CCC(=O)NC1=O)=[NH+]\O 84406192 573875996 /nfs/dbraw/zinc/87/59/96/573875996.db2.gz YCTAEZZSFUVBBG-GSVOUGTGSA-N 1 1 186.171 -1.915 10 30 AAEEMO C[C@H](O)[C@H](O)[C@H](O)[C@H]([NH3+])C=O 94992762 629917111 /nfs/dbraw/zinc/91/71/11/629917111.db2.gz NTBYIQWZAVDRHA-BGPJRJDNSA-N 1 1 163.173 -2.385 10 30 AAEEMO C#CC[N@@H+]1C[C@H](O)[C@H](O)C1 86331395 630456197 /nfs/dbraw/zinc/45/61/97/630456197.db2.gz CQMUPENGFQQZCD-KNVOCYPGSA-N 1 1 141.170 -1.343 10 30 AAEEMO C#CCNCC(=O)NCCC[NH3+] 86157062 630871066 /nfs/dbraw/zinc/87/10/66/630871066.db2.gz QUCVQPFBHAZUFO-UHFFFAOYSA-N 1 1 169.228 -1.326 10 30 AAEEMO C[N@H+]1CC[C@H](C(=O)N[C@@H](C#N)CO)C1 1261744591 1224426175 /nfs/dbraw/zinc/42/61/75/1224426175.db2.gz KVNHXHWZBKLCAP-YUMQZZPRSA-N 1 1 197.238 -1.061 10 30 AAEEMO C[N@H+]1CC[C@@H](C(=O)N[C@H](C#N)CO)C1 1261744588 1224426101 /nfs/dbraw/zinc/42/61/01/1224426101.db2.gz KVNHXHWZBKLCAP-HTQZYQBOSA-N 1 1 197.238 -1.061 10 30 AAEEMO C[N@H+]1CC[C@@H](C(=O)N[C@@H](C#N)CO)C1 1261744590 1224426495 /nfs/dbraw/zinc/42/64/95/1224426495.db2.gz KVNHXHWZBKLCAP-SFYZADRCSA-N 1 1 197.238 -1.061 10 30 AAEEMO C[N@H+]1CC[C@H](C(=O)N[C@H](C#N)CO)C1 1261744589 1224426601 /nfs/dbraw/zinc/42/66/01/1224426601.db2.gz KVNHXHWZBKLCAP-JGVFFNPUSA-N 1 1 197.238 -1.061 10 30 AAEEMO C#CC[NH2+]CC(=O)N(C)CC(=O)NC 82239378 572019284 /nfs/dbraw/zinc/01/92/84/572019284.db2.gz FHOGVMZBTRLKCT-UHFFFAOYSA-N 1 1 197.238 -1.586 10 30 AAEEMO C=C[C@@]([NH3+])(CC(N)=O)C(N)=O 18685439 571985757 /nfs/dbraw/zinc/98/57/57/571985757.db2.gz LAESORMPTHFKRT-ZCFIWIBFSA-N 1 1 157.173 -1.769 10 30 AAEEMO N[NH+]=C(N)c1[nH]cnc1O 104569196 573020777 /nfs/dbraw/zinc/02/07/77/573020777.db2.gz ZZRNVWAXXBLUKM-UHFFFAOYSA-N 1 1 141.134 -1.306 10 30 AAEEMO C=C(C[NH3+])CN1CC[C@@](O)(C(N)=O)C1 308482921 573023326 /nfs/dbraw/zinc/02/33/26/573023326.db2.gz NGPPFHSVJYTABN-VIFPVBQESA-N 1 1 199.254 -1.577 10 30 AAEEMO C[C@H]1C(=O)NCCN1/C(N)=[NH+]/O 82476429 573065386 /nfs/dbraw/zinc/06/53/86/573065386.db2.gz DKVFDYVXUDDWFQ-BYPYZUCNSA-N 1 1 172.188 -1.489 10 30 AAEEMO C[NH2+][C@@H](C=O)[C@H](O)C=O 104705879 573208285 /nfs/dbraw/zinc/20/82/85/573208285.db2.gz OSSXWJARYXRGCO-CRCLSJGQSA-N 1 1 131.131 -1.667 10 30 AAEEMO C[C@@H]1C[N@H+](C)CC1=NNCC(N)=O 308320961 573243461 /nfs/dbraw/zinc/24/34/61/573243461.db2.gz BBKROVZIHXIOCM-ZCFIWIBFSA-N 1 1 184.243 -1.001 10 30 AAEEMO C[C@@H]1C[N@@H+](C)CC1=NNCC(N)=O 308320961 573243465 /nfs/dbraw/zinc/24/34/65/573243465.db2.gz BBKROVZIHXIOCM-ZCFIWIBFSA-N 1 1 184.243 -1.001 10 30 AAEEMO CN1CCCN(C(N)=[NH+]N)CC1 82955160 573323835 /nfs/dbraw/zinc/32/38/35/573323835.db2.gz DMBOKJSFUCFITK-UHFFFAOYSA-N 1 1 171.248 -1.188 10 30 AAEEMO CN(C)CCN(C)C(N)=[NH+]N 82955938 573328238 /nfs/dbraw/zinc/32/82/38/573328238.db2.gz HUWHLGOHAMCDDD-UHFFFAOYSA-N 1 1 159.237 -1.332 10 30 AAEEMO C[C@H](CC#N)NC(=O)[C@@H]([NH3+])CC(N)=O 50392219 573401301 /nfs/dbraw/zinc/40/13/01/573401301.db2.gz QYYCCTCFPGTYRG-RITPCOANSA-N 1 1 198.226 -1.393 10 30 AAEEMO C#CCN(C)C(=O)[C@@H]([NH3+])CC(N)=O 129990212 573423564 /nfs/dbraw/zinc/42/35/64/573423564.db2.gz FOXYLJAXFHCCAR-LURJTMIESA-N 1 1 183.211 -1.719 10 30 AAEEMO N=C(NO)NN=NC1C=C[N+](=O)N=C1 687728612 571910344 /nfs/dbraw/zinc/91/03/44/571910344.db2.gz RIOUTZLLLBJUDD-UHFFFAOYSA-O 1 1 197.158 -1.343 10 30 AAEEMO C#CCC[N@@H+]1C[C@H](O)C[C@H]1C(N)=O 307621879 572680638 /nfs/dbraw/zinc/68/06/38/572680638.db2.gz PCWJSBMGTHIICC-SFYZADRCSA-N 1 1 182.223 -1.070 10 30 AAEEMO C=CCNC(=O)CNC(CN)C[NH3+] 308637823 573585714 /nfs/dbraw/zinc/58/57/14/573585714.db2.gz CXADXUSBMDIZKD-UHFFFAOYSA-N 1 1 186.259 -1.836 10 30 AAEEMO N/C(=[NH+]\O)N1CCN2C(=O)CC[C@@H]2C1 123523023 573051679 /nfs/dbraw/zinc/05/16/79/573051679.db2.gz OVOGWDGQOOCXRB-ZCFIWIBFSA-N 1 1 198.226 -1.003 10 30 AAEEMO N/C(N[C@@H]1CCC(=O)NC1)=[NH+]\O 82516232 573088103 /nfs/dbraw/zinc/08/81/03/573088103.db2.gz VAUIVZHHBNBMFS-SCSAIBSYSA-N 1 1 172.188 -1.442 10 30 AAEEMO N/C(N[C@H]1CCC(=O)NC1)=[NH+]\O 82516233 573088409 /nfs/dbraw/zinc/08/84/09/573088409.db2.gz VAUIVZHHBNBMFS-BYPYZUCNSA-N 1 1 172.188 -1.442 10 30 AAEEMO C#CC[C@H]([NH2+][C@@H](C)C(N)=O)C(N)=O 308259290 573091207 /nfs/dbraw/zinc/09/12/07/573091207.db2.gz MPGSGCIAPSTTMK-WDSKDSINSA-N 1 1 183.211 -1.673 10 30 AAEEMO C#CC[C@@H]([NH2+][C@@H](C)C(N)=O)C(N)=O 308259286 573092684 /nfs/dbraw/zinc/09/26/84/573092684.db2.gz MPGSGCIAPSTTMK-NTSWFWBYSA-N 1 1 183.211 -1.673 10 30 AAEEMO C[C@H]1C[N@H+](C)CC1=NNCC(N)=O 308320960 573244051 /nfs/dbraw/zinc/24/40/51/573244051.db2.gz BBKROVZIHXIOCM-LURJTMIESA-N 1 1 184.243 -1.001 10 30 AAEEMO C[C@H]1C[N@@H+](C)CC1=NNCC(N)=O 308320960 573244056 /nfs/dbraw/zinc/24/40/56/573244056.db2.gz BBKROVZIHXIOCM-LURJTMIESA-N 1 1 184.243 -1.001 10 30 AAEEMO C[C@H]([NH2+]CCNC(N)=O)/C(N)=N/O 132961504 573356659 /nfs/dbraw/zinc/35/66/59/573356659.db2.gz YXUJIGCRYNUUMX-BYPYZUCNSA-N 1 1 189.219 -1.621 10 30 AAEEMO C[C@@H]([NH2+]CCNC(N)=O)/C(N)=N/O 132961707 573356223 /nfs/dbraw/zinc/35/62/23/573356223.db2.gz YXUJIGCRYNUUMX-SCSAIBSYSA-N 1 1 189.219 -1.621 10 30 AAEEMO N#CCN1CC[NH+](C[C@H](O)CO)CC1 133712792 573422162 /nfs/dbraw/zinc/42/21/62/573422162.db2.gz GNXXSZYOKYMYDC-VIFPVBQESA-N 1 1 199.254 -1.519 10 30 AAEEMO C#CCNC(=O)[C@H](C)[NH2+]CCN 50523225 573445472 /nfs/dbraw/zinc/44/54/72/573445472.db2.gz JVUYXVUZXITSKT-ZETCQYMHSA-N 1 1 169.228 -1.327 10 30 AAEEMO O=C1C[C@@H]([NH2+]CC#CCO)C(=O)N1 717438788 573459978 /nfs/dbraw/zinc/45/99/78/573459978.db2.gz VZGCFEKYURZWDS-ZCFIWIBFSA-N 1 1 182.179 -2.013 10 30 AAEEMO N#CCC[NH2+]C[C@H](O)CO 78731075 573597136 /nfs/dbraw/zinc/59/71/36/573597136.db2.gz QXTDKEIWJFLUDP-LURJTMIESA-N 1 1 144.174 -1.157 10 30 AAEEMO N#CCC[NH2+]C[C@@H](O)CO 78731078 573597165 /nfs/dbraw/zinc/59/71/65/573597165.db2.gz QXTDKEIWJFLUDP-ZCFIWIBFSA-N 1 1 144.174 -1.157 10 30 AAEEMO N/C(=[NH+]/O)N1CCCNC(=O)C1 83748253 573614503 /nfs/dbraw/zinc/61/45/03/573614503.db2.gz KOLADMVUJQPORC-UHFFFAOYSA-N 1 1 172.188 -1.488 10 30 AAEEMO [NH3+]CC#CC(=O)NCCc1nc[nH]n1 717528113 573667376 /nfs/dbraw/zinc/66/73/76/573667376.db2.gz QVDWEGBLQBNFRW-UHFFFAOYSA-N 1 1 193.210 -1.575 10 30 AAEEMO N#CCS(=O)(=O)N1CC[NH2+]CC1 83913529 573696240 /nfs/dbraw/zinc/69/62/40/573696240.db2.gz NJAUWHLPPMDVGH-UHFFFAOYSA-N 1 1 189.240 -1.255 10 30 AAEEMO C#CC[C@@H]([NH2+][C@@H](CC)C(N)=O)C(N)=O 308689816 573706119 /nfs/dbraw/zinc/70/61/19/573706119.db2.gz GQMWATUVSHBMFQ-NKWVEPMBSA-N 1 1 197.238 -1.283 10 30 AAEEMO N=C(NC(N)=[NH2+])SC[C@H](O)CO 215757833 573734949 /nfs/dbraw/zinc/73/49/49/573734949.db2.gz BHOLBOVPQKYRJK-GSVOUGTGSA-N 1 1 192.244 -1.719 10 30 AAEEMO C#CCCNC(=O)[C@H]([NH3+])CC(N)=O 69791160 573738946 /nfs/dbraw/zinc/73/89/46/573738946.db2.gz MKBQADRDCYOROB-ZCFIWIBFSA-N 1 1 183.211 -1.671 10 30 AAEEMO CNC(=O)CSC(=N)NC(N)=[NH2+] 215781078 573747192 /nfs/dbraw/zinc/74/71/92/573747192.db2.gz UJAXDNORQYNEIM-UHFFFAOYSA-N 1 1 189.244 -1.326 10 30 AAEEMO CN1C[C@H](N/C(N)=[NH+]/O)CCC1=O 84095382 573767689 /nfs/dbraw/zinc/76/76/89/573767689.db2.gz LDXLUEHKFBGOLS-RXMQYKEDSA-N 1 1 186.215 -1.099 10 30 AAEEMO C=CCNC(=O)C[NH2+]CC(=O)NC 308435531 573773108 /nfs/dbraw/zinc/77/31/08/573773108.db2.gz WCKWINBSPARWMQ-UHFFFAOYSA-N 1 1 185.227 -1.376 10 30 AAEEMO N[NH+]=C(N)NC[C@@H]1CCC[C@H]1O 84239229 573801282 /nfs/dbraw/zinc/80/12/82/573801282.db2.gz KQWDKLWNPDENHM-NTSWFWBYSA-N 1 1 172.232 -1.075 10 30 AAEEMO N[NH+]=C(N)NC[C@H]1CCC[C@H]1O 84239224 573802295 /nfs/dbraw/zinc/80/22/95/573802295.db2.gz KQWDKLWNPDENHM-PHDIDXHHSA-N 1 1 172.232 -1.075 10 30 AAEEMO N/C(N[C@H]1CCC(=O)NC1=O)=[NH+]\O 84406194 573871768 /nfs/dbraw/zinc/87/17/68/573871768.db2.gz YCTAEZZSFUVBBG-VKHMYHEASA-N 1 1 186.171 -1.915 10 30 AAEEMO N/C(=[NH+]/O)N1CCn2cnnc2C1 81529582 573951183 /nfs/dbraw/zinc/95/11/83/573951183.db2.gz XTRXFCGOCBIAKB-UHFFFAOYSA-N 1 1 182.187 -1.202 10 30 AAEEMO C[C@H](CS(C)(=O)=O)N/C(N)=[NH+]/O 81906316 573972436 /nfs/dbraw/zinc/97/24/36/573972436.db2.gz PLPYCOARHMLTQJ-SCSAIBSYSA-N 1 1 195.244 -1.287 10 30 AAEEMO C[C@@H](CS(C)(=O)=O)N/C(N)=[NH+]/O 81906315 573974875 /nfs/dbraw/zinc/97/48/75/573974875.db2.gz PLPYCOARHMLTQJ-BYPYZUCNSA-N 1 1 195.244 -1.287 10 30 AAEEMO C=C[C@H](O)C[NH2+]C1CS(=O)(=O)C1 1253566203 767221592 /nfs/dbraw/zinc/22/15/92/767221592.db2.gz WVPYLTZFZGHHGI-ZETCQYMHSA-N 1 1 191.252 -1.080 10 30 AAEEMO C=C[C@@H](O)C[NH2+]C1CS(=O)(=O)C1 1253566202 767222605 /nfs/dbraw/zinc/22/26/05/767222605.db2.gz WVPYLTZFZGHHGI-SSDOTTSWSA-N 1 1 191.252 -1.080 10 30 AAEEMO C=C[C@H](O)C[N@@H+]1C[C@@H](CO)[C@@H](O)C1 1253572120 767236265 /nfs/dbraw/zinc/23/62/65/767236265.db2.gz LRBBJXSXDSSEOX-CIUDSAMLSA-N 1 1 187.239 -1.182 10 30 AAEEMO C=C[C@H](O)C[N@H+]1C[C@@H](O)[C@H](CO)C1 1253572130 767236851 /nfs/dbraw/zinc/23/68/51/767236851.db2.gz LRBBJXSXDSSEOX-XHNCKOQMSA-N 1 1 187.239 -1.182 10 30 AAEEMO C=C[C@H](O)C[N@H+]1C[C@H](O)[C@@H](CO)C1 1253572129 767237128 /nfs/dbraw/zinc/23/71/28/767237128.db2.gz LRBBJXSXDSSEOX-VGMNWLOBSA-N 1 1 187.239 -1.182 10 30 AAEEMO C=C[C@H](O)C[N@H+]1C[C@@H](O)[C@@H](CO)C1 1253572128 767239163 /nfs/dbraw/zinc/23/91/63/767239163.db2.gz LRBBJXSXDSSEOX-HRDYMLBCSA-N 1 1 187.239 -1.182 10 30 AAEEMO C=C[C@@H](O)C[NH2+]C(C(N)=O)C(N)=O 1253600419 767257607 /nfs/dbraw/zinc/25/76/07/767257607.db2.gz CKHCGVBTDJRIEQ-SCSAIBSYSA-N 1 1 187.199 -2.538 10 30 AAEEMO C=C[C@H](O)C[NH2+]C(C(N)=O)C(N)=O 1253600417 767257732 /nfs/dbraw/zinc/25/77/32/767257732.db2.gz CKHCGVBTDJRIEQ-BYPYZUCNSA-N 1 1 187.199 -2.538 10 30 AAEEMO C=C[C@@H](O)C[N@@H+]1C[C@H](O)C[C@@H]1CO 1253604762 767263597 /nfs/dbraw/zinc/26/35/97/767263597.db2.gz LWUYLQWCVZKFRY-IWSPIJDZSA-N 1 1 187.239 -1.039 10 30 AAEEMO C=C[C@H](O)C[N@@H+]1C[C@H](O)C[C@@H]1CO 1253604760 767264129 /nfs/dbraw/zinc/26/41/29/767264129.db2.gz LWUYLQWCVZKFRY-HRDYMLBCSA-N 1 1 187.239 -1.039 10 30 AAEEMO NC(=[NH2+])NCCC[C@H](N)C=O 2047411 560186291 /nfs/dbraw/zinc/18/62/91/560186291.db2.gz QJYRUYURLPTHLR-YFKPBYRVSA-N 1 1 158.205 -1.224 10 30 in-vitro AAEEMO C#CC[NH2+]CC(=O)NC(C)(C)C(N)=O 86157045 1169123248 /nfs/dbraw/zinc/12/32/48/1169123248.db2.gz KCVZEXKPBDGJCU-UHFFFAOYSA-N 1 1 197.238 -1.411 10 30 AAEEMO C#CCNC(=O)[C@H]1COCC[NH2+]1 83872172 673963306 /nfs/dbraw/zinc/96/33/06/673963306.db2.gz ZWNSMOGQSYZDKI-SSDOTTSWSA-N 1 1 168.196 -1.276 10 30 AAEEMO C#CCNC(=O)[C@@H]1COCC[NH2+]1 83872170 673963417 /nfs/dbraw/zinc/96/34/17/673963417.db2.gz ZWNSMOGQSYZDKI-ZETCQYMHSA-N 1 1 168.196 -1.276 10 30 AAEEMO C[C@H](O)[C@H](O)[C@H](O)[C@@H]([NH3+])C=O 245380817 674060142 /nfs/dbraw/zinc/06/01/42/674060142.db2.gz NTBYIQWZAVDRHA-OMMKOOBNSA-N 1 1 163.173 -2.385 10 30 AAEEMO C[N@@H+](CCCO)CC(=O)NCC#N 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