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582463360 /nfs/dbraw/zinc/46/33/60/582463360.db2.gz GBEPMSPNZJJICE-CRCLSJGQSA-N 0 0 171.200 -1.580 10 0 AAAERN C[C@H](C(N)=O)N1CC[C@H]1C(N)=O 757142685 582463378 /nfs/dbraw/zinc/46/33/78/582463378.db2.gz GBEPMSPNZJJICE-UHNVWZDZSA-N 0 0 171.200 -1.580 10 0 AAAERN NC(=O)[C@@H]1CCN1[C@@H](C[NH3+])C(=O)[O-] 757153584 582467254 /nfs/dbraw/zinc/46/72/54/582467254.db2.gz UXWNEVFNSBUQNI-WHFBIAKZSA-N 0 0 187.199 -2.042 10 0 AAAERN O=C([O-])[C@H]1NC2(CCO1)C[NH2+]C2 757143796 582463618 /nfs/dbraw/zinc/46/36/18/582463618.db2.gz FHLBMURKXRCXBN-YFKPBYRVSA-N 0 0 172.184 -1.251 10 0 AAAERN NC(=O)CCN1CC[C@@H]1C(N)=O 757143690 582463709 /nfs/dbraw/zinc/46/37/09/582463709.db2.gz HMVPFKUWRXHVMQ-RXMQYKEDSA-N 0 0 171.200 -1.579 10 0 AAAERN COC(=O)C(=O)N1CC[C@H]1C(N)=O 757144393 582463795 /nfs/dbraw/zinc/46/37/95/582463795.db2.gz KCSKJIFTOJNGKA-BYPYZUCNSA-N 0 0 186.167 -1.754 10 0 AAAERN C1COC[C@@]2(CNC3(CNC3)OC2)N1 757144343 582463865 /nfs/dbraw/zinc/46/38/65/582463865.db2.gz NSFZSKGXAOTUJO-MRVPVSSYSA-N 0 0 199.254 -1.736 10 0 AAAERN O=C([O-])[C@@H]1NC2(CCO1)C[NH2+]C2 757143779 582464039 /nfs/dbraw/zinc/46/40/39/582464039.db2.gz FHLBMURKXRCXBN-RXMQYKEDSA-N 0 0 172.184 -1.251 10 0 AAAERN NC(=O)CCN1CC[C@H]1C(N)=O 757143694 582464143 /nfs/dbraw/zinc/46/41/43/582464143.db2.gz HMVPFKUWRXHVMQ-YFKPBYRVSA-N 0 0 171.200 -1.579 10 0 AAAERN NC(=O)[C@@H]1CCN1[C@H]1CNOC1 757145181 582464365 /nfs/dbraw/zinc/46/43/65/582464365.db2.gz KRBKFCLACJHSSD-WDSKDSINSA-N 0 0 171.200 -1.551 10 0 AAAERN NC(=O)[C@@H]1CCN1[C@@H]1CNOC1 757145179 582464462 /nfs/dbraw/zinc/46/44/62/582464462.db2.gz KRBKFCLACJHSSD-RITPCOANSA-N 0 0 171.200 -1.551 10 0 AAAERN CC[C@@H](C(N)=O)N1CC[C@@H]1C(N)=O 757144924 582464497 /nfs/dbraw/zinc/46/44/97/582464497.db2.gz JSDIEABTYRCVMJ-NTSWFWBYSA-N 0 0 185.227 -1.190 10 0 AAAERN NC(=O)[C@H]1CCN1[C@H]1CNOC1 757145120 582464601 /nfs/dbraw/zinc/46/46/01/582464601.db2.gz KRBKFCLACJHSSD-NTSWFWBYSA-N 0 0 171.200 -1.551 10 0 AAAERN CC[C@H](C(N)=O)N1CC[C@@H]1C(N)=O 757144931 582464647 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-1.118 10 0 AAAERN COCCC(=O)NC[C@](C)(O)CO 85251401 491027397 /nfs/dbraw/zinc/02/73/97/491027397.db2.gz VUJIBESMWHNXIN-QMMMGPOBSA-N 0 0 191.227 -1.118 10 0 AAAERN CCOCC(=O)NC[C@](C)(O)CO 85250062 491027403 /nfs/dbraw/zinc/02/74/03/491027403.db2.gz VHWHIMMICCTFPJ-QMMMGPOBSA-N 0 0 191.227 -1.118 10 0 AAAERN C[C@](O)(CO)CNC(=O)c1ccn[nH]1 85250392 491027417 /nfs/dbraw/zinc/02/74/17/491027417.db2.gz HHTZNFKUSCELTQ-MRVPVSSYSA-N 0 0 199.210 -1.117 10 0 AAAERN CC(=O)NC[C@@](C)(O)CO 85250060 491027420 /nfs/dbraw/zinc/02/74/20/491027420.db2.gz KNFWHGXKHUTIPV-ZCFIWIBFSA-N 0 0 147.174 -1.134 10 0 AAAERN CCOCC(=O)NC[C@@](C)(O)CO 85250064 491027435 /nfs/dbraw/zinc/02/74/35/491027435.db2.gz VHWHIMMICCTFPJ-MRVPVSSYSA-N 0 0 191.227 -1.118 10 0 AAAERN CC(=O)NC[C@](C)(O)CO 85250058 491027436 /nfs/dbraw/zinc/02/74/36/491027436.db2.gz KNFWHGXKHUTIPV-LURJTMIESA-N 0 0 147.174 -1.134 10 0 AAAERN COCC(=O)NC[C@@](C)(O)CO 85250023 491027444 /nfs/dbraw/zinc/02/74/44/491027444.db2.gz NFHGGTPAUXSJAY-SSDOTTSWSA-N 0 0 177.200 -1.508 10 0 AAAERN C[C@](O)(CO)CNC(=O)c1cn[nH]c1 85249968 491027449 /nfs/dbraw/zinc/02/74/49/491027449.db2.gz FLZULLDFENTMHX-MRVPVSSYSA-N 0 0 199.210 -1.117 10 0 AAAERN C[C@@](O)(CO)CNC(=O)c1cnc[nH]1 85250951 491027453 /nfs/dbraw/zinc/02/74/53/491027453.db2.gz IUHWADYPKNIRLL-QMMMGPOBSA-N 0 0 199.210 -1.117 10 0 AAAERN Cn1nnnc1NC[C@@](C)(O)CO 85253050 491027572 /nfs/dbraw/zinc/02/75/72/491027572.db2.gz UQMQOTCMDILHTA-ZCFIWIBFSA-N 0 0 187.203 -1.635 10 0 AAAERN Cn1nnnc1NC[C@](C)(O)CO 85253052 491027601 /nfs/dbraw/zinc/02/76/01/491027601.db2.gz UQMQOTCMDILHTA-LURJTMIESA-N 0 0 187.203 -1.635 10 0 AAAERN NC(=O)CN1CCOCC1=O 86433372 491028973 /nfs/dbraw/zinc/02/89/73/491028973.db2.gz XUEIXPYOAOFHGK-UHFFFAOYSA-N 0 0 158.157 -1.670 10 0 AAAERN Cn1nnnc1N1CCO[C@@H](CO)C1 86831489 491029380 /nfs/dbraw/zinc/02/93/80/491029380.db2.gz VSVZBJJYDYFGLZ-ZCFIWIBFSA-N 0 0 199.214 -1.592 10 0 AAAERN Cn1nnnc1N1CCO[C@H](CO)C1 86831488 491029406 /nfs/dbraw/zinc/02/94/06/491029406.db2.gz 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306608776 491053989 /nfs/dbraw/zinc/05/39/89/491053989.db2.gz XCFZTSNDFZZFMX-WDSKDSINSA-N 0 0 176.191 -1.124 10 0 AAAERN O=C(CO)N1C[C@H](F)C[C@@H]1CO 306569524 491053407 /nfs/dbraw/zinc/05/34/07/491053407.db2.gz LFJUPZKHUVMGQR-PHDIDXHHSA-N 0 0 177.175 -1.090 10 0 AAAERN O=C(CO)N1C[C@H](F)C[C@H]1CO 306569525 491053454 /nfs/dbraw/zinc/05/34/54/491053454.db2.gz LFJUPZKHUVMGQR-RITPCOANSA-N 0 0 177.175 -1.090 10 0 AAAERN O=C(CO)N1C[C@@H](F)C[C@H]1CO 306569526 491053480 /nfs/dbraw/zinc/05/34/80/491053480.db2.gz LFJUPZKHUVMGQR-WDSKDSINSA-N 0 0 177.175 -1.090 10 0 AAAERN O=C(CO)N1C[C@@H](F)C[C@@H]1CO 306569523 491053486 /nfs/dbraw/zinc/05/34/86/491053486.db2.gz LFJUPZKHUVMGQR-NTSWFWBYSA-N 0 0 177.175 -1.090 10 0 AAAERN NC(=O)CN1C[C@@H](F)C[C@@H]1CO 306608773 491053956 /nfs/dbraw/zinc/05/39/56/491053956.db2.gz XCFZTSNDFZZFMX-NTSWFWBYSA-N 0 0 176.191 -1.124 10 0 AAAERN NC(=O)CN1C[C@H](F)C[C@@H]1CO 306608774 491053970 /nfs/dbraw/zinc/05/39/70/491053970.db2.gz XCFZTSNDFZZFMX-PHDIDXHHSA-N 0 0 176.191 -1.124 10 0 AAAERN NC(=O)CN1C[C@H](F)C[C@H]1CO 306608775 491053975 /nfs/dbraw/zinc/05/39/75/491053975.db2.gz XCFZTSNDFZZFMX-RITPCOANSA-N 0 0 176.191 -1.124 10 0 AAAERN O=C(N[C@@H]1C[C@H]1CO)c1nnc[nH]1 306788886 491055846 /nfs/dbraw/zinc/05/58/46/491055846.db2.gz XNJOXXIVEPEUBD-CRCLSJGQSA-N 0 0 182.183 -1.085 10 0 AAAERN C[C@H](O)C(=O)NC1(C(N)=O)CCC1 306953388 491056957 /nfs/dbraw/zinc/05/69/57/491056957.db2.gz IBRPSMSYWLAYAZ-YFKPBYRVSA-N 0 0 186.211 -1.109 10 0 AAAERN COCC(=O)N1C[C@@H](O)C[C@@H](O)C1 306996862 491057680 /nfs/dbraw/zinc/05/76/80/491057680.db2.gz UGJRIVMYFPRUJF-KNVOCYPGSA-N 0 0 189.211 -1.413 10 0 AAAERN O=c1n(CCO)nnn1C1CC1 307605959 491064676 /nfs/dbraw/zinc/06/46/76/491064676.db2.gz ZQRREXCJHHFKCG-UHFFFAOYSA-N 0 0 170.172 -1.233 10 0 AAAERN CN1CN(CCO)CC1=O 307348563 491060954 /nfs/dbraw/zinc/06/09/54/491060954.db2.gz NXFDWYGPSLYWHV-UHFFFAOYSA-N 0 0 144.174 -1.290 10 0 AAAERN CNC(=O)CCN1CC(=O)N(C)C1 307354668 491061079 /nfs/dbraw/zinc/06/10/79/491061079.db2.gz 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/nfs/dbraw/zinc/07/51/98/491075198.db2.gz WXTLYLDUGZTVQE-UHFFFAOYSA-N 0 0 174.200 -1.033 10 0 AAAERN CN(CC1(CO)CC1)S(N)(=O)=O 307989060 491075047 /nfs/dbraw/zinc/07/50/47/491075047.db2.gz SKQDADDXGNOUOG-UHFFFAOYSA-N 0 0 194.256 -1.106 10 0 AAAERN CN(C)C(=O)CS(=O)(=O)N(C)C 308139148 491080118 /nfs/dbraw/zinc/08/01/18/491080118.db2.gz GDMZGXCSAVEQGG-UHFFFAOYSA-N 0 0 194.256 -1.034 10 0 AAAERN CC(=O)NC1CN(CCC(N)=O)C1 308151379 491081153 /nfs/dbraw/zinc/08/11/53/491081153.db2.gz OPUFNRCZWDQERX-UHFFFAOYSA-N 0 0 185.227 -1.318 10 0 AAAERN CN(C1CC1)S(=O)(=O)NCCO 308176138 491082799 /nfs/dbraw/zinc/08/27/99/491082799.db2.gz ZGFYWVOJMVEIPR-UHFFFAOYSA-N 0 0 194.256 -1.093 10 0 AAAERN CCN(CCO)C(=O)CC(=O)NC 308252952 491088718 /nfs/dbraw/zinc/08/87/18/491088718.db2.gz CFZQANIYLHUKCP-UHFFFAOYSA-N 0 0 188.227 -1.037 10 0 AAAERN COC[C@@](C)(CO)NC(=O)[C@H](C)O 308283613 491092187 /nfs/dbraw/zinc/09/21/87/491092187.db2.gz ZBWZRJBFQBMMTP-POYBYMJQSA-N 0 0 191.227 -1.119 10 0 AAAERN 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491108161 /nfs/dbraw/zinc/10/81/61/491108161.db2.gz VEWJWJBKFBEHSY-SSDOTTSWSA-N 0 0 188.227 -1.275 10 0 AAAERN Cc1nn(CCO)c(=O)n1C 585650959 491120135 /nfs/dbraw/zinc/12/01/35/491120135.db2.gz JCWUNRNXHQXKCJ-UHFFFAOYSA-N 0 0 157.173 -1.117 10 0 AAAERN CNC(=O)CC1CN(c2nnn[n-]2)C1 693675597 1446224858 /nfs/dbraw/zinc/22/48/58/1446224858.db2.gz DGDXIEKLEOIQCY-UHFFFAOYSA-N 0 0 196.214 -1.228 10 0 AAAERN [NH3+]C[C@@H](O)c1nnn[n-]1 211654894 1446318243 /nfs/dbraw/zinc/31/82/43/1446318243.db2.gz OWTGGMKCEONUIW-UWTATZPHSA-N 0 0 129.123 -1.808 10 0 AAAERN Cn1[n-]nnc1=[NH+]C(C(N)=O)C(N)=O 710082161 1446361670 /nfs/dbraw/zinc/36/16/70/1446361670.db2.gz CTSMBIZWWWWNRV-UHFFFAOYSA-N 0 0 199.174 -3.617 10 0 AAAERN C[C@@H]([NH3+])C(=O)N(C)Cc1nn[n-]n1 706614142 1446372249 /nfs/dbraw/zinc/37/22/49/1446372249.db2.gz SGKUDTBKTLTJCO-SCSAIBSYSA-N 0 0 184.203 -1.495 10 0 AAAERN CN1CCOC[C@H]1CNc1nnn[n-]1 700186525 1446419513 /nfs/dbraw/zinc/41/95/13/1446419513.db2.gz JABDSJYOTHYWCV-ZCFIWIBFSA-N 0 0 198.230 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169158186 /nfs/dbraw/zinc/15/81/86/169158186.db2.gz XRNAWIREXJITES-UHFFFAOYSA-N 0 0 133.176 -1.059 10 0 AAAERN NC(=O)NCCS(N)(=O)=O 19899071 169158460 /nfs/dbraw/zinc/15/84/60/169158460.db2.gz BLPHAQRDUIDAHN-UHFFFAOYSA-N 0 0 167.190 -2.057 10 0 AAAERN NC(=O)NN1CCNC1 56958872 169158539 /nfs/dbraw/zinc/15/85/39/169158539.db2.gz UBYRKAPCMAPTBM-UHFFFAOYSA-N 0 0 130.151 -1.568 10 0 AAAERN NC(=O)N[C@@H]1CCNC1=O 104645084 169158590 /nfs/dbraw/zinc/15/85/90/169158590.db2.gz OEYDSVUVWPXFEF-GSVOUGTGSA-N 0 0 143.146 -1.457 10 0 AAAERN NC(=O)[C@@H](O)CCO 28009877 169159029 /nfs/dbraw/zinc/15/90/29/169159029.db2.gz FVLOHZJVLFKDNU-VKHMYHEASA-N 0 0 119.120 -1.785 10 0 AAAERN NC(=O)[C@@H](N)O 38482028 169159100 /nfs/dbraw/zinc/15/91/00/169159100.db2.gz INSITUAMMWMRDA-SFOWXEAESA-N 0 0 90.082 -2.251 10 0 AAAERN NC(=O)[C@@H]([NH3+])CCN1CCOCC1 62440036 169159170 /nfs/dbraw/zinc/15/91/70/169159170.db2.gz JPQIZCDWFZJNCJ-ZETCQYMHSA-N 0 0 187.243 -1.479 10 0 AAAERN NC(=O)N[C@H]1CCNC1=O 104639370 169159261 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-1.103 10 0 AAAERN NC(=O)O[C@H]1C[NH2+][C@H](C(=O)[O-])C1 39116236 169160214 /nfs/dbraw/zinc/16/02/14/169160214.db2.gz HBGFKXBBZYWPPB-DMTCNVIQSA-N 0 0 174.156 -1.103 10 0 AAAERN NC(=O)[C@@H](N)CS(N)(=O)=O 75555109 169160277 /nfs/dbraw/zinc/16/02/77/169160277.db2.gz ZCBDVHGHHPKWSP-REOHCLBHSA-N 0 0 167.190 -2.913 10 0 AAAERN NC(=O)[C@@H]1OCO[C@H]1C(N)=O 39065493 169160463 /nfs/dbraw/zinc/16/04/63/169160463.db2.gz CXUGHLDRGZEVAX-PWNYCUMCSA-N 0 0 160.129 -2.302 10 0 AAAERN NC(=O)[C@@H]1ON=C([O-])[C@@H]1[NH3+] 17063761 169160468 /nfs/dbraw/zinc/16/04/68/169160468.db2.gz GDJHRXTXBJAERL-JCYAYHJZSA-N 0 0 145.118 -1.931 10 0 AAAERN NC(=O)[C@@H]1CSC[C@@H](C(N)=O)N1 75579231 169160476 /nfs/dbraw/zinc/16/04/76/169160476.db2.gz POJIFBDEXYITHZ-IMJSIDKUSA-N 0 0 189.240 -1.969 10 0 AAAERN NC(=O)[C@@H]1C[C@H](C(=O)[O-])[NH2+]1 29325394 169160481 /nfs/dbraw/zinc/16/04/81/169160481.db2.gz QBMYZLYRDPNMDN-STHAYSLISA-N 0 0 144.130 -1.713 10 0 AAAERN NC(=O)[C@@H]1CN[C@H](C(N)=O)CN1 34079767 169160504 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-2.514 10 0 AAAERN NC(=O)[C@@H]1CN1 34268624 169161733 /nfs/dbraw/zinc/16/17/33/169161733.db2.gz LZRVAAYXGFWSDY-REOHCLBHSA-N 0 0 86.094 -1.557 10 0 AAAERN NC(=O)[C@@H]1C[C@@H](F)C(=O)N1 39064620 169161738 /nfs/dbraw/zinc/16/17/38/169161738.db2.gz AEZKPYSICZGEPH-GBXIJSLDSA-N 0 0 146.121 -1.302 10 0 AAAERN NC(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 255986388 169161759 /nfs/dbraw/zinc/16/17/59/169161759.db2.gz LUOWZDBIUCNQSS-KKQCNMDGSA-N 0 0 177.156 -3.047 10 0 AAAERN NC(=O)[C@H](N)O 38482029 169162194 /nfs/dbraw/zinc/16/21/94/169162194.db2.gz INSITUAMMWMRDA-PVQJCKRUSA-N 0 0 90.082 -2.251 10 0 AAAERN NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 2563289 169162235 /nfs/dbraw/zinc/16/22/35/169162235.db2.gz JCZPMGDSEAFWDY-SQOUGZDYSA-N 0 0 195.171 -4.092 10 0 AAAERN NC(=O)[C@H](O)CO 5131895 169162236 /nfs/dbraw/zinc/16/22/36/169162236.db2.gz XLGVHAQDCFITCH-UWTATZPHSA-N 0 0 105.093 -2.175 10 0 AAAERN NC(=O)[C@@]12CCC(=O)N1CC(=O)N2 2012447 169162438 /nfs/dbraw/zinc/16/24/38/169162438.db2.gz 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/nfs/dbraw/zinc/26/53/54/169265354.db2.gz IZDRKBSVWYKCQR-SCSAIBSYSA-N 0 0 176.172 -2.103 10 0 AAAERN [NH3+][C@H](CCNO)C(=O)[O-] 27550589 169265533 /nfs/dbraw/zinc/26/55/33/169265533.db2.gz VIWSVOOCJXAYRE-GSVOUGTGSA-N 0 0 134.135 -1.233 10 0 AAAERN [NH3+][C@H](CO)C(=O)N[C@@H](CO)C(=O)[O-] 5131896 169265659 /nfs/dbraw/zinc/26/56/59/169265659.db2.gz XZKQVQKUZMAADP-DMTCNVIQSA-N 0 0 192.171 -3.132 10 0 endogenous,in-man AAAERN N[C@H](C[NH2+]CCO)C(=O)[O-] 22930031 169265662 /nfs/dbraw/zinc/26/56/62/169265662.db2.gz FZZHISOCCCKIHY-SCSAIBSYSA-N 0 0 148.162 -2.020 10 0 AAAERN [NH3+][C@H](CCO)c1n[nH]c(=O)[n-]1 42040292 169265668 /nfs/dbraw/zinc/26/56/68/169265668.db2.gz CAYUWCOLJXFMOF-GSVOUGTGSA-N 0 0 158.161 -1.520 10 0 AAAERN [NH3+][C@H](CN1CCNC(=O)C1)C(=O)[O-] 43699925 169265825 /nfs/dbraw/zinc/26/58/25/169265825.db2.gz FZVYWUKCNPCGHM-RXMQYKEDSA-N 0 0 187.199 -2.170 10 0 AAAERN [NH3+][C@H](CN[N+](=O)[O-])C(=O)[O-] 13438845 169265883 /nfs/dbraw/zinc/26/58/83/169265883.db2.gz QMXHUFVYJLFLRY-UWTATZPHSA-N 0 0 149.106 -1.820 10 0 endogenous,in-man AAAERN [NH3+][C@H](CN1CC(=O)NC1=O)C(=O)[O-] 13651382 169265920 /nfs/dbraw/zinc/26/59/20/169265920.db2.gz UROMBTYUGMWQMT-GSVOUGTGSA-N 0 0 187.155 -2.050 10 0 AAAERN N[C@H](CO)c1nc(-c2nc[nH]n2)no1 19230805 169266075 /nfs/dbraw/zinc/26/60/75/169266075.db2.gz ULANPFGTENQRAY-GSVOUGTGSA-N 0 0 196.170 -1.153 10 0 AAAERN [NH3+][C@H](CO)[C@H](O)C[C@H](O)CC(=O)[O-] 85797225 169266482 /nfs/dbraw/zinc/26/64/82/169266482.db2.gz ISCLAUVNBIFWBC-KVQBGUIXSA-N 0 0 193.199 -2.107 10 0 AAAERN [NH3+][C@H](CO)[C@H](O)C[C@@H](O)CC(=O)[O-] 15250998 169266594 /nfs/dbraw/zinc/26/65/94/169266594.db2.gz ISCLAUVNBIFWBC-HSUXUTPPSA-N 0 0 193.199 -2.107 10 0 AAAERN [NH3+][C@H](CO)[C@@H](O)C[C@@H](O)CC(=O)[O-] 15250989 169266699 /nfs/dbraw/zinc/26/66/99/169266699.db2.gz ISCLAUVNBIFWBC-PBXRRBTRSA-N 0 0 193.199 -2.107 10 0 AAAERN [NH3+][C@H](CO)[C@@H](O)C[C@H](O)CC(=O)[O-] 85797223 169266716 /nfs/dbraw/zinc/26/67/16/169266716.db2.gz ISCLAUVNBIFWBC-JKUQZMGJSA-N 0 0 193.199 -2.107 10 0 AAAERN [NH3+][C@H](CO)c1n[nH]c(=O)[n-]1 42040419 169266878 /nfs/dbraw/zinc/26/68/78/169266878.db2.gz UUNTYKOSOXZNNO-UWTATZPHSA-N 0 0 144.134 -1.910 10 0 AAAERN N[C@H](CO)c1nnc(CO)o1 83339693 169267616 /nfs/dbraw/zinc/26/76/16/169267616.db2.gz ZDKSPGNQTBOQNX-GSVOUGTGSA-N 0 0 159.145 -1.446 10 0 AAAERN [NH3+][C@H](Cc1ccc(=O)[n-][n+]1O)C(=O)[O-] 49070182 169267690 /nfs/dbraw/zinc/26/76/90/169267690.db2.gz JIGIMLJTWNZFQN-RXMQYKEDSA-N 0 0 199.166 -1.625 10 0 AAAERN [NH3+][C@H](COCCO)C(=O)[O-] 140327786 169267795 /nfs/dbraw/zinc/26/77/95/169267795.db2.gz OKNHGXUPNOETTM-SCSAIBSYSA-N 0 0 149.146 -1.593 10 0 AAAERN N[C@H](CO)c1nnc(C=O)o1 83339648 169267828 /nfs/dbraw/zinc/26/78/28/169267828.db2.gz SNLHHLBGFBLPRV-GSVOUGTGSA-N 0 0 157.129 -1.126 10 0 AAAERN [NH3+][C@H](Cc1no[nH]c1=O)C(=O)[O-] 49069736 169268362 /nfs/dbraw/zinc/26/83/62/169268362.db2.gz LSAPTLMISILBOS-UWTATZPHSA-N 0 0 173.128 -1.270 10 0 AAAERN [NH3+][C@H](Cc1cn(CCO)cn1)C(=O)[O-] 210777867 169268478 /nfs/dbraw/zinc/26/84/78/169268478.db2.gz KKFWSSOYLZYUMW-SSDOTTSWSA-N 0 0 199.210 -1.170 10 0 AAAERN [NH3+][C@H](C[C@@H](O)CO)C(=O)[O-] 13351330 169268539 /nfs/dbraw/zinc/26/85/39/169268539.db2.gz MNEGOIQRDZMOLW-QWWZWVQMSA-N 0 0 149.146 -1.858 10 0 AAAERN [NH3+][C@H](CO)c1nc(=O)o[n-]1 83267945 169268569 /nfs/dbraw/zinc/26/85/69/169268569.db2.gz MRBORXMEVKVHCC-UWTATZPHSA-N 0 0 145.118 -1.233 10 0 AAAERN [NH3+][C@H](Cc1cnncn1)C(=O)[O-] 82402206 169268580 /nfs/dbraw/zinc/26/85/80/169268580.db2.gz QJSPYQKEWQNSDU-RXMQYKEDSA-N 0 0 168.156 -1.174 10 0 AAAERN [NH3+][C@H](CS(=O)(=O)NO)C(=O)[O-] 5440554 169268633 /nfs/dbraw/zinc/26/86/33/169268633.db2.gz RVMAFFCZARSNHW-UWTATZPHSA-N 0 0 184.173 -2.293 10 0 AAAERN N[C@H](CO)c1nnc(-c2nc[nH]n2)o1 83342457 169268687 /nfs/dbraw/zinc/26/86/87/169268687.db2.gz MFSFYIKSSGGWTE-GSVOUGTGSA-N 0 0 196.170 -1.153 10 0 AAAERN [NH3+][C@H](Cc1c[nH]oc1=O)C(=O)[O-] 1492528 169268701 /nfs/dbraw/zinc/26/87/01/169268701.db2.gz LVNJBTYSYFSYFG-SCSAIBSYSA-N 0 0 172.140 -1.078 10 0 AAAERN [NH3+][C@H](Cc1cn[nH]n1)C(=O)[O-] 4880177 169268818 /nfs/dbraw/zinc/26/88/18/169268818.db2.gz YCHNJQXUYMPHNB-SCSAIBSYSA-N 0 0 156.145 -1.241 10 0 AAAERN N[C@H]1C(=O)CN2CCC(=O)[C@@H]12 138802851 169269093 /nfs/dbraw/zinc/26/90/93/169269093.db2.gz ZVOKTBUDKXCADA-BQBZGAKWSA-N 0 0 154.169 -1.460 10 0 AAAERN [NH3+][C@H](Cn1ccc(=O)o1)C(=O)[O-] 6119078 169269205 /nfs/dbraw/zinc/26/92/05/169269205.db2.gz BDHFFHBFJUZSBF-SCSAIBSYSA-N 0 0 172.140 -1.147 10 0 endogenous,in-man AAAERN [NH3+][C@H](Cn1c(=O)cc[nH]c1=O)C(=O)[O-] 6382828 169269340 /nfs/dbraw/zinc/26/93/40/169269340.db2.gz AZSWUZQIIMMKOZ-SCSAIBSYSA-N 0 0 199.166 -2.052 10 0 endogenous,in-man AAAERN [NH3+][C@H](O)CC(=O)[O-] 32911459 169269414 /nfs/dbraw/zinc/26/94/14/169269414.db2.gz RZZWBMZSZLDNFS-UWTATZPHSA-N 0 0 105.093 -1.262 10 0 AAAERN [NH3+][C@H](Cn1ncnn1)C(=O)[O-] 6537134 169269644 /nfs/dbraw/zinc/26/96/44/169269644.db2.gz PBUXSPZZJMCMSU-GSVOUGTGSA-N 0 0 157.133 -1.915 10 0 AAAERN [NH3+][C@H](Cn1nccn1)C(=O)[O-] 82406449 169269846 /nfs/dbraw/zinc/26/98/46/169269846.db2.gz LYHQAUHCYVUNRH-SCSAIBSYSA-N 0 0 156.145 -1.310 10 0 AAAERN Nc1c(O)nc[nH]c1=O 100191172 169270022 /nfs/dbraw/zinc/27/00/22/169270022.db2.gz NVAMGZHAYTZQBT-UHFFFAOYSA-N 0 0 127.103 -2.002 10 0 AAAERN [NH3+][C@H](O)C(=O)[O-] 31439447 169270254 /nfs/dbraw/zinc/27/02/54/169270254.db2.gz ZHWLPDIRXJCEJY-PVQJCKRUSA-N 0 0 91.066 -1.652 10 0 in-vitro AAAERN [NH3+][C@H]1CCC(=O)N1CC(=O)[O-] 39058075 169270496 /nfs/dbraw/zinc/27/04/96/169270496.db2.gz KHVKXWZYVMHZAC-SCSAIBSYSA-N 0 0 158.157 -1.022 10 0 AAAERN N[C@H]1C(=O)OC[C@H]1O 13351037 169270544 /nfs/dbraw/zinc/27/05/44/169270544.db2.gz JWYJRISKBFDBGT-PWNYCUMCSA-N 0 0 117.104 -1.769 10 0 AAAERN N[C@H]1Cc2cccnc2C=N1 95616497 169270570 /nfs/dbraw/zinc/27/05/70/169270570.db2.gz JMXBYUMUZMBMHW-MRVPVSSYSA-N 0 0 147.181 -1.512 10 0 AAAERN N[C@H]1CC(=O)N(CCO)C1=O 31992623 169270638 /nfs/dbraw/zinc/27/06/38/169270638.db2.gz XJJBCXCIDXJNDT-BYPYZUCNSA-N 0 0 158.157 -1.935 10 0 AAAERN [NH3+][C@H]1C(=O)N[C@H]1C(=O)[O-] 59542492 169270645 /nfs/dbraw/zinc/27/06/45/169270645.db2.gz NTCFPWFFFBNPOB-JCYAYHJZSA-N 0 0 130.103 -2.103 10 0 AAAERN [NH3+][C@H]1C(=O)N[C@H](C(=O)[O-])[C@H]1O 100284752 169270825 /nfs/dbraw/zinc/27/08/25/169270825.db2.gz OTFLHMRYVVDFLY-LAMMAJBHSA-N 0 0 160.129 -2.742 10 0 AAAERN N[C@H]1CCC(=O)N(CCCO)C1=O 31992829 169270839 /nfs/dbraw/zinc/27/08/39/169270839.db2.gz HLYDWYFYGYDBDC-LURJTMIESA-N 0 0 186.211 -1.155 10 0 AAAERN N[C@H]1C(=O)OC[C@H](O)[C@H]1O 36419708 169271263 /nfs/dbraw/zinc/27/12/63/169271263.db2.gz VQGDZPVVNFUBNW-PZGQECOJSA-N 0 0 147.130 -2.408 10 0 AAAERN N[C@H]1CC(=O)NN1 39118160 169271319 /nfs/dbraw/zinc/27/13/19/169271319.db2.gz MLTOSGYUFOMWSV-UWTATZPHSA-N 0 0 101.109 -1.704 10 0 AAAERN [NH3+][C@H]1C(=O)N[C@@H]1C(=O)[O-] 84306576 169271357 /nfs/dbraw/zinc/27/13/57/169271357.db2.gz NTCFPWFFFBNPOB-NCGGTJAESA-N 0 0 130.103 -2.103 10 0 AAAERN N[C@H]1CCC(=O)N(CCO)C1=O 31992819 169271498 /nfs/dbraw/zinc/27/14/98/169271498.db2.gz HZYHOYHRURGRHY-YFKPBYRVSA-N 0 0 172.184 -1.545 10 0 AAAERN [NH3+][C@H]1C(=O)N[C@H](C(=O)[O-])[C@@H]1O 39115690 169271624 /nfs/dbraw/zinc/27/16/24/169271624.db2.gz OTFLHMRYVVDFLY-GJBJXMDJSA-N 0 0 160.129 -2.742 10 0 AAAERN [NH3+][C@H]1CCN(C(=O)NCC(=O)[O-])C1 50244626 169274064 /nfs/dbraw/zinc/27/40/64/169274064.db2.gz ZRBAJHGGOJVABE-YFKPBYRVSA-N 0 0 187.199 -1.186 10 0 AAAERN [NH3+][C@H]1CCN(CC(=O)[O-])C1=O 26576625 169274744 /nfs/dbraw/zinc/27/47/44/169274744.db2.gz ZMCJOKMEFYSAOH-BYPYZUCNSA-N 0 0 158.157 -1.369 10 0 AAAERN [NH3+][C@H]1CCNCN1 39118176 169274860 /nfs/dbraw/zinc/27/48/60/169274860.db2.gz ZGADGOFWYBBVSR-SCSAIBSYSA-N 0 0 101.153 -1.188 10 0 AAAERN N[C@H]1CCS(=O)(=O)CC1=O 82404587 169276256 /nfs/dbraw/zinc/27/62/56/169276256.db2.gz NNPSCUDCAJAHRR-BYPYZUCNSA-N 0 0 163.198 -1.299 10 0 AAAERN [NH3+][C@H]1CS(=O)(=O)CC[C@@H]1C(=O)[O-] 82388293 169276936 /nfs/dbraw/zinc/27/69/36/169276936.db2.gz MWHPWDKMWRZEHE-WHFBIAKZSA-N 0 0 193.224 -1.167 10 0 AAAERN [NH3+][C@H]1CN(C(=O)[O-])CCNC1=O 95933172 169277023 /nfs/dbraw/zinc/27/70/23/169277023.db2.gz UDRVGBWJBWHPET-BYPYZUCNSA-N 0 0 173.172 -1.577 10 0 AAAERN [NH3+][C@H]1CON(CC(=O)[O-])C1=O 3641242 169277087 /nfs/dbraw/zinc/27/70/87/169277087.db2.gz BLNMVEHKBXUWAG-VKHMYHEASA-N 0 0 160.129 -1.828 10 0 AAAERN N[C@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1O 36404074 169277557 /nfs/dbraw/zinc/27/75/57/169277557.db2.gz GYHVXZXKXZOKPS-YVZJFKFKSA-N 0 0 146.146 -2.269 10 0 AAAERN [NH3+][C@H]1CS(=O)(=O)CC[C@H]1C(=O)[O-] 82388291 169277623 /nfs/dbraw/zinc/27/76/23/169277623.db2.gz MWHPWDKMWRZEHE-UHNVWZDZSA-N 0 0 193.224 -1.167 10 0 AAAERN [NH3+][C@H]1C[C@@H](C(=O)[O-])[C@@H](CO)[C@@H]1CO 39083410 169278087 /nfs/dbraw/zinc/27/80/87/169278087.db2.gz AINPXDXTASBUPL-JWXFUTCRSA-N 0 0 189.211 -1.365 10 0 AAAERN N[C@H]1C[C@@H](CO)OC1=O 38265718 169278159 /nfs/dbraw/zinc/27/81/59/169278159.db2.gz FOICHKLRYYWTFG-IMJSIDKUSA-N 0 0 131.131 -1.379 10 0 AAAERN [NH3+][C@H]1C[C@@H]1Nc1n[nH]c(=O)[n-]c1=O 36867611 169278468 /nfs/dbraw/zinc/27/84/68/169278468.db2.gz ANAOMECJKBKLPP-HRFVKAFMSA-N 0 0 183.171 -2.030 10 0 AAAERN N[C@H]1C[C@H](CO)OC1=O 75523976 169278677 /nfs/dbraw/zinc/27/86/77/169278677.db2.gz FOICHKLRYYWTFG-DMTCNVIQSA-N 0 0 131.131 -1.379 10 0 AAAERN N[C@H]1NC(=O)NC1=O 13542855 169278894 /nfs/dbraw/zinc/27/88/94/169278894.db2.gz KEGYMEUKOALLBN-SFOWXEAESA-N 0 0 115.092 -1.889 10 0 AAAERN N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 20230848 169278974 /nfs/dbraw/zinc/27/89/74/169278974.db2.gz WCWOEQFAYSXBRK-KGJVWPDLSA-N 0 0 179.172 -3.255 10 0 AAAERN N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 13544110 169279099 /nfs/dbraw/zinc/27/90/99/169279099.db2.gz WCWOEQFAYSXBRK-DVKNGEFBSA-N 0 0 179.172 -3.255 10 0 AAAERN N[C@H]1N[C@H]2CS(=O)(=O)C[C@H]2S1 40166337 169279192 /nfs/dbraw/zinc/27/91/92/169279192.db2.gz WFNTXGMEGOSXCQ-LMVFSUKVSA-N 0 0 194.281 -1.269 10 0 AAAERN N[C@H]1N[C@@H](O)CNc2nc[nH]c21 39133075 169279435 /nfs/dbraw/zinc/27/94/35/169279435.db2.gz 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CC(=O)Nc1c(N)[nH]c(N)nc1=O 25491802 171043937 /nfs/dbraw/zinc/04/39/37/171043937.db2.gz UEHJBHRJWPYURG-UHFFFAOYSA-N 0 0 183.171 -1.107 10 0 AAAERN NC(=S)N1CCN(CCO)CC1 24869281 171044057 /nfs/dbraw/zinc/04/40/57/171044057.db2.gz TYBLNRMADGOJIC-UHFFFAOYSA-N 0 0 189.284 -1.160 10 0 AAAERN O=c1onc2n1CCNC2 25950412 171044064 /nfs/dbraw/zinc/04/40/64/171044064.db2.gz BNDBRZWYVBELFC-UHFFFAOYSA-N 0 0 141.130 -1.061 10 0 AAAERN O=[N+]([O-])OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O 27767058 171046314 /nfs/dbraw/zinc/04/63/14/171046314.db2.gz JCXMTPHYRAQBGI-MBMOQRBOSA-N 0 0 195.127 -2.366 10 0 AAAERN O=C1CC[C@@H](C(=O)OCCO)N1 39116183 171046791 /nfs/dbraw/zinc/04/67/91/171046791.db2.gz QOUCIKNDMWJHHB-YFKPBYRVSA-N 0 0 173.168 -1.200 10 0 AAAERN [NH3+]C/C=C(\CO)C(=O)[O-] 27867544 171046894 /nfs/dbraw/zinc/04/68/94/171046894.db2.gz WKBUUQVJNJMSLU-DAFODLJHSA-N 0 0 131.131 -1.052 10 0 AAAERN NC1=N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O1 28539856 171047624 /nfs/dbraw/zinc/04/76/24/171047624.db2.gz 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[NH2+]=C1N[C@H](CO)[C@H](C(=O)[O-])N1 39063403 171068710 /nfs/dbraw/zinc/06/87/10/171068710.db2.gz SJZRJPNXTFFTPQ-PWNYCUMCSA-N 0 0 159.145 -2.282 10 0 AAAERN NC(=O)c1no[n+]([O-])c1CO 39063377 171068803 /nfs/dbraw/zinc/06/88/03/171068803.db2.gz CJZCMBPBWJBXIZ-UHFFFAOYSA-N 0 0 159.101 -2.101 10 0 AAAERN [NH2+]=C1N[C@H](C(=O)[O-])[C@H](CO)N1 39063407 171068823 /nfs/dbraw/zinc/06/88/23/171068823.db2.gz SJZRJPNXTFFTPQ-HRFVKAFMSA-N 0 0 159.145 -2.282 10 0 AAAERN NC(=O)c1cn(C=O)nn1 39063875 171068859 /nfs/dbraw/zinc/06/88/59/171068859.db2.gz BGYIKOTTXVRLOW-UHFFFAOYSA-N 0 0 140.102 -1.585 10 0 AAAERN O=C1O[C@H](CO)[C@H]2OCO[C@@H]12 38301517 171069286 /nfs/dbraw/zinc/06/92/86/171069286.db2.gz BQUWSJAOVPWMGZ-UOWFLXDJSA-N 0 0 160.125 -1.354 10 0 AAAERN CN1C(=O)C=C[C@H](O)[C@@H]1O 38312169 171069603 /nfs/dbraw/zinc/06/96/03/171069603.db2.gz FMGRBMKZKOMTOL-NJGYIYPDSA-N 0 0 143.142 -1.306 10 0 AAAERN N=C1N=C2C(=O)N=C(N)N=C2N1 38538501 171069935 /nfs/dbraw/zinc/06/99/35/171069935.db2.gz 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