smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCC[NH2+][C@H]1CC(=O)NC1=O 102669320 571703237 /nfs/dbraw/zinc/70/32/37/571703237.db2.gz XYRDBGUNWUWJCZ-ZETCQYMHSA-N 2 2 199.254 -1.057 10 0 AAAELP O[C@H]1C[NH2+][C@@H]2[C@@H]1[NH2+]C[C@H]2O 23164318 571710598 /nfs/dbraw/zinc/71/05/98/571710598.db2.gz OOMWPASAEILAQT-GUCUJZIJSA-N 2 2 144.174 -2.348 10 0 AAAELP N[C@@H]1[C@H](C[NH3+])OC(=O)[C@@H]1[NH3+] 23354296 571717543 /nfs/dbraw/zinc/71/75/43/571717543.db2.gz DVELXLKFMZFAEV-PZGQECOJSA-N 2 2 145.162 -2.475 10 0 AAAELP N[C@H]1C(=O)O[C@@H](C[NH3+])[C@H]1[NH3+] 23354296 571717545 /nfs/dbraw/zinc/71/75/45/571717545.db2.gz DVELXLKFMZFAEV-PZGQECOJSA-N 2 2 145.162 -2.475 10 0 AAAELP [NH3+][C@@H]1[C@@H](CO)C[NH2+][C@@H]1CO 23478231 571721675 /nfs/dbraw/zinc/72/16/75/571721675.db2.gz GKRGFUWLYFZLKY-HSUXUTPPSA-N 2 2 146.190 -2.114 10 0 AAAELP COCC[N@H+](CCC[NH3+])CC(N)=O 70843793 571732933 /nfs/dbraw/zinc/73/29/33/571732933.db2.gz HNIGBVSZCYMNDH-UHFFFAOYSA-N 2 2 189.259 -1.231 10 0 AAAELP COCC[N@@H+](CCC[NH3+])CC(N)=O 70843793 571732937 /nfs/dbraw/zinc/73/29/37/571732937.db2.gz HNIGBVSZCYMNDH-UHFFFAOYSA-N 2 2 189.259 -1.231 10 0 AAAELP [NH3+]CCC[C@H]1CC(=O)N(C[NH3+])C[NH2+]1 214292467 571746836 /nfs/dbraw/zinc/74/68/36/571746836.db2.gz OJHJKYPEBHDDNX-ZETCQYMHSA-N 3 2 186.259 -1.211 10 0 AAAELP C[C@@H](C[NH3+])[NH2+]C[C@H](C)S(N)(=O)=O 398224193 571754959 /nfs/dbraw/zinc/75/49/59/571754959.db2.gz DSOPXTQMAKHHFH-WDSKDSINSA-N 2 2 195.288 -1.400 10 0 AAAELP CC[C@@H](C[NH3+])[N@@H+]1C[C@H](O)[C@H](O)C1 233883313 571775320 /nfs/dbraw/zinc/77/53/20/571775320.db2.gz ZEJZXHVTDDFFJW-BIIVOSGPSA-N 2 2 174.244 -1.239 10 0 AAAELP CC[C@@H](C[NH3+])[N@H+]1C[C@H](O)[C@H](O)C1 233883313 571775324 /nfs/dbraw/zinc/77/53/24/571775324.db2.gz ZEJZXHVTDDFFJW-BIIVOSGPSA-N 2 2 174.244 -1.239 10 0 AAAELP O[C@@H]1C[NH2+][C@H]2CC[NH2+][C@H]21 140148702 571790047 /nfs/dbraw/zinc/79/00/47/571790047.db2.gz COQZVGVNCMEHRR-KVQBGUIXSA-N 2 2 128.175 -1.319 10 0 AAAELP O[C@@H]1C[NH2+][C@@H]2CC[NH2+][C@@H]12 140148420 571791297 /nfs/dbraw/zinc/79/12/97/571791297.db2.gz COQZVGVNCMEHRR-HSUXUTPPSA-N 2 2 128.175 -1.319 10 0 AAAELP CN1C(=O)C[C@H]([NH2+]CC2C[NH2+]C2)C1=O 710862054 571792215 /nfs/dbraw/zinc/79/22/15/571792215.db2.gz RBOWLVDSNRSXEO-ZETCQYMHSA-N 2 2 197.238 -1.447 10 0 AAAELP CN1C(=O)C[C@@H]([NH2+]CC2C[NH2+]C2)C1=O 710862052 571792736 /nfs/dbraw/zinc/79/27/36/571792736.db2.gz RBOWLVDSNRSXEO-SSDOTTSWSA-N 2 2 197.238 -1.447 10 0 AAAELP [NH3+]CCC[NH2+][C@H](C[NH3+])C(=O)[O-] 301024603 571808728 /nfs/dbraw/zinc/80/87/28/571808728.db2.gz OUPJWIUNZIABAB-RXMQYKEDSA-N 2 2 161.205 -1.663 10 0 AAAELP [NH3+]CCC[NH2+][C@@H](C[NH3+])C(=O)[O-] 301024604 571808967 /nfs/dbraw/zinc/80/89/67/571808967.db2.gz OUPJWIUNZIABAB-YFKPBYRVSA-N 2 2 161.205 -1.663 10 0 AAAELP [NH3+][C@@H]1[C@@H](O)C[NH2+][C@H](CO)[C@H]1O 3791087 571815527 /nfs/dbraw/zinc/81/55/27/571815527.db2.gz XSBHJRSGVIGSMK-JGWLITMVSA-N 2 2 162.189 -3.000 10 0 AAAELP OCC[NH2+][C@H]1C[NH2+]C[C@@H]1O 39058937 571824454 /nfs/dbraw/zinc/82/44/54/571824454.db2.gz MLPMDQRKVXXUIX-WDSKDSINSA-N 2 2 146.190 -2.099 10 0 AAAELP OCC[NH2+][C@@H]1C[NH2+]C[C@@H]1O 39058938 571824874 /nfs/dbraw/zinc/82/48/74/571824874.db2.gz MLPMDQRKVXXUIX-RITPCOANSA-N 2 2 146.190 -2.099 10 0 AAAELP OCC[NH2+][C@H]1C[NH2+]C[C@H]1O 39058935 571824924 /nfs/dbraw/zinc/82/49/24/571824924.db2.gz MLPMDQRKVXXUIX-NTSWFWBYSA-N 2 2 146.190 -2.099 10 0 AAAELP OCC[NH2+][C@@H]1C[NH2+]C[C@H]1O 39058936 571825815 /nfs/dbraw/zinc/82/58/15/571825815.db2.gz MLPMDQRKVXXUIX-PHDIDXHHSA-N 2 2 146.190 -2.099 10 0 AAAELP [NH3+]C[C@H]([NH2+]CCn1cc[nH+]c1)C(=O)[O-] 301034388 571830437 /nfs/dbraw/zinc/83/04/37/571830437.db2.gz SRVVEKMLSSOMTN-ZETCQYMHSA-N 2 2 198.226 -1.115 10 0 AAAELP [NH3+]C[C@@H]([NH2+]CCn1cc[nH+]c1)C(=O)[O-] 301034387 571830863 /nfs/dbraw/zinc/83/08/63/571830863.db2.gz SRVVEKMLSSOMTN-SSDOTTSWSA-N 2 2 198.226 -1.115 10 0 AAAELP OCCC[N@@H+]1CCNCC[NH2+]CC1 38234735 571837941 /nfs/dbraw/zinc/83/79/41/571837941.db2.gz WKTAYMDRQDBNSP-UHFFFAOYSA-N 2 2 187.287 -1.136 10 0 AAAELP OCCC[N@H+]1CCNCC[NH2+]CC1 38234735 571837943 /nfs/dbraw/zinc/83/79/43/571837943.db2.gz WKTAYMDRQDBNSP-UHFFFAOYSA-N 2 2 187.287 -1.136 10 0 AAAELP C[N@@H+]1CCN(CC[NH3+])C(=O)C1 143632345 571841637 /nfs/dbraw/zinc/84/16/37/571841637.db2.gz HNDWWWDMHVESIN-UHFFFAOYSA-N 2 2 157.217 -1.281 10 0 AAAELP C[N@H+]1CCN(CC[NH3+])C(=O)C1 143632345 571841640 /nfs/dbraw/zinc/84/16/40/571841640.db2.gz HNDWWWDMHVESIN-UHFFFAOYSA-N 2 2 157.217 -1.281 10 0 AAAELP [NH3+][C@@H]1C[C@@H]2[NH2+][C@H]1[C@@H](O)[C@H]2O 38293520 571842700 /nfs/dbraw/zinc/84/27/00/571842700.db2.gz RETMACWGOBUFFZ-FDROIEKHSA-N 2 2 144.174 -2.220 10 0 AAAELP C[C@H]1C[N@H+](CCn2cnnn2)C[C@H]1[NH3+] 712578289 571842983 /nfs/dbraw/zinc/84/29/83/571842983.db2.gz ZVKCHIXIROFGKX-JGVFFNPUSA-N 2 2 196.258 -1.048 10 0 AAAELP C[C@H]1C[N@@H+](CCn2cnnn2)C[C@H]1[NH3+] 712578289 571842985 /nfs/dbraw/zinc/84/29/85/571842985.db2.gz ZVKCHIXIROFGKX-JGVFFNPUSA-N 2 2 196.258 -1.048 10 0 AAAELP C[C@@H]1C[N@H+](CCn2cnnn2)C[C@@H]1[NH3+] 712578297 571843779 /nfs/dbraw/zinc/84/37/79/571843779.db2.gz ZVKCHIXIROFGKX-SFYZADRCSA-N 2 2 196.258 -1.048 10 0 AAAELP C[C@@H]1C[N@@H+](CCn2cnnn2)C[C@@H]1[NH3+] 712578297 571843783 /nfs/dbraw/zinc/84/37/83/571843783.db2.gz ZVKCHIXIROFGKX-SFYZADRCSA-N 2 2 196.258 -1.048 10 0 AAAELP C[C@H]1C[N@H+](CCn2cnnn2)C[C@@H]1[NH3+] 712578302 571846238 /nfs/dbraw/zinc/84/62/38/571846238.db2.gz ZVKCHIXIROFGKX-YUMQZZPRSA-N 2 2 196.258 -1.048 10 0 AAAELP C[C@H]1C[N@@H+](CCn2cnnn2)C[C@@H]1[NH3+] 712578302 571846246 /nfs/dbraw/zinc/84/62/46/571846246.db2.gz ZVKCHIXIROFGKX-YUMQZZPRSA-N 2 2 196.258 -1.048 10 0 AAAELP [NH3+]C[C@@H](O)C[NH2+]C[C@H](O)C[NH3+] 5830206 571850941 /nfs/dbraw/zinc/85/09/41/571850941.db2.gz FVGWJQKAIVKRCX-PHDIDXHHSA-N 3 2 163.221 -2.785 10 0 AAAELP COCCNC(=O)C[NH2+][C@@H](C)C[NH3+] 234650355 571855047 /nfs/dbraw/zinc/85/50/47/571855047.db2.gz DVEPBUZEDVPCGC-ZETCQYMHSA-N 2 2 189.259 -1.314 10 0 AAAELP [NH3+]C[C@H]1[NH2+]C[C@@H](O)[C@@H](O)[C@@H]1O 38810122 571857804 /nfs/dbraw/zinc/85/78/04/571857804.db2.gz BZJDIVJXNTYEOB-KVTDHHQDSA-N 2 2 162.189 -3.000 10 0 AAAELP COCCNC(=O)C[NH2+][C@H](C)C[NH3+] 234652572 571858942 /nfs/dbraw/zinc/85/89/42/571858942.db2.gz DVEPBUZEDVPCGC-SSDOTTSWSA-N 2 2 189.259 -1.314 10 0 AAAELP [NH3+][C@@H]1[C@@H](CO)[NH2+]C[C@@H](O)[C@H]1O 39006533 571868467 /nfs/dbraw/zinc/86/84/67/571868467.db2.gz OELMNOPCZJMZQE-KVTDHHQDSA-N 2 2 162.189 -3.000 10 0 AAAELP C[C@@H](O)[C@@H]1[NH2+]C[C@@H](CO)[C@H]1[NH3+] 39038325 571871160 /nfs/dbraw/zinc/87/11/60/571871160.db2.gz DAKGFEWUFKNRPY-UCROKIRRSA-N 2 2 160.217 -1.725 10 0 AAAELP [NH3+]CC(=O)N1CC[NH2+]CC[NH2+]CC1 196131794 571872987 /nfs/dbraw/zinc/87/29/87/571872987.db2.gz TUSPCTQVYULPJG-UHFFFAOYSA-N 3 2 186.259 -2.034 10 0 AAAELP C[NH2+][C@](C)(C(N)=O)[C@@H]1C[NH2+]CCO1 711053227 571876222 /nfs/dbraw/zinc/87/62/22/571876222.db2.gz YQALBRSTHFZPFV-XPUUQOCRSA-N 2 2 187.243 -1.562 10 0 AAAELP C[N@@H+]1CC[C@@H](NC[C@H]([NH3+])C(N)=O)C1 300010894 571879238 /nfs/dbraw/zinc/87/92/38/571879238.db2.gz UITYLCHLENDRMW-RQJHMYQMSA-N 2 2 186.259 -1.907 10 0 AAAELP C[N@H+]1CC[C@@H](NC[C@H]([NH3+])C(N)=O)C1 300010894 571879244 /nfs/dbraw/zinc/87/92/44/571879244.db2.gz UITYLCHLENDRMW-RQJHMYQMSA-N 2 2 186.259 -1.907 10 0 AAAELP C[N@@H+]1CC[C@H](NC[C@H]([NH3+])C(N)=O)C1 300010893 571879808 /nfs/dbraw/zinc/87/98/08/571879808.db2.gz UITYLCHLENDRMW-BQBZGAKWSA-N 2 2 186.259 -1.907 10 0 AAAELP C[N@H+]1CC[C@H](NC[C@H]([NH3+])C(N)=O)C1 300010893 571879811 /nfs/dbraw/zinc/87/98/11/571879811.db2.gz UITYLCHLENDRMW-BQBZGAKWSA-N 2 2 186.259 -1.907 10 0 AAAELP C[N@H+](CC[NH3+])C[C@H](O)CO 39079902 571880336 /nfs/dbraw/zinc/88/03/36/571880336.db2.gz XKBXZUYIWPVEPE-LURJTMIESA-N 2 2 148.206 -1.770 10 0 AAAELP C[N@@H+](CC[NH3+])C[C@H](O)CO 39079902 571880337 /nfs/dbraw/zinc/88/03/37/571880337.db2.gz XKBXZUYIWPVEPE-LURJTMIESA-N 2 2 148.206 -1.770 10 0 AAAELP C[N@H+](CC[NH3+])C[C@@H](O)CO 39079904 571880694 /nfs/dbraw/zinc/88/06/94/571880694.db2.gz XKBXZUYIWPVEPE-ZCFIWIBFSA-N 2 2 148.206 -1.770 10 0 AAAELP C[N@@H+](CC[NH3+])C[C@@H](O)CO 39079904 571880697 /nfs/dbraw/zinc/88/06/97/571880697.db2.gz XKBXZUYIWPVEPE-ZCFIWIBFSA-N 2 2 148.206 -1.770 10 0 AAAELP C[NH+](C)[C@H]1C[C@@H]([NH+](C)C)[C@@H](O)[C@H]1O 196393380 571892514 /nfs/dbraw/zinc/89/25/14/571892514.db2.gz OBSAOJDSVNZQOV-SPJNRGJMSA-N 2 2 188.271 -1.028 10 0 AAAELP [NH3+]C[C@H]1CC[N@@H+]([C@H](C[NH3+])C(=O)[O-])C1 301049642 571894136 /nfs/dbraw/zinc/89/41/36/571894136.db2.gz ZPJGKDXHAQKIQE-RNFRBKRXSA-N 2 2 187.243 -1.321 10 0 AAAELP [NH3+]C[C@H]1CC[N@H+]([C@H](C[NH3+])C(=O)[O-])C1 301049642 571894140 /nfs/dbraw/zinc/89/41/40/571894140.db2.gz ZPJGKDXHAQKIQE-RNFRBKRXSA-N 2 2 187.243 -1.321 10 0 AAAELP [NH3+]C[C@@H]1CC[N@@H+]([C@@H](C[NH3+])C(=O)[O-])C1 301049639 571894540 /nfs/dbraw/zinc/89/45/40/571894540.db2.gz ZPJGKDXHAQKIQE-BQBZGAKWSA-N 2 2 187.243 -1.321 10 0 AAAELP [NH3+]C[C@@H]1CC[N@H+]([C@@H](C[NH3+])C(=O)[O-])C1 301049639 571894542 /nfs/dbraw/zinc/89/45/42/571894542.db2.gz ZPJGKDXHAQKIQE-BQBZGAKWSA-N 2 2 187.243 -1.321 10 0 AAAELP [NH3+]C[C@@H]1CC[N@@H+]([C@H](C[NH3+])C(=O)[O-])C1 301049640 571894551 /nfs/dbraw/zinc/89/45/51/571894551.db2.gz ZPJGKDXHAQKIQE-NKWVEPMBSA-N 2 2 187.243 -1.321 10 0 AAAELP [NH3+]C[C@@H]1CC[N@H+]([C@H](C[NH3+])C(=O)[O-])C1 301049640 571894554 /nfs/dbraw/zinc/89/45/54/571894554.db2.gz ZPJGKDXHAQKIQE-NKWVEPMBSA-N 2 2 187.243 -1.321 10 0 AAAELP [NH3+]C[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](C[NH3+])C1 301049643 571894640 /nfs/dbraw/zinc/89/46/40/571894640.db2.gz ZPJGKDXHAQKIQE-RQJHMYQMSA-N 2 2 187.243 -1.321 10 0 AAAELP [NH3+]C[C@@H](C(=O)[O-])[N@H+]1CC[C@H](C[NH3+])C1 301049643 571894643 /nfs/dbraw/zinc/89/46/43/571894643.db2.gz ZPJGKDXHAQKIQE-RQJHMYQMSA-N 2 2 187.243 -1.321 10 0 AAAELP NC(=[NH2+])NC(=[NH2+])Nc1c[n+]([O-])ccn1 687727375 571896752 /nfs/dbraw/zinc/89/67/52/571896752.db2.gz RCXUDUILZSJKLB-UHFFFAOYSA-N 2 2 195.186 -1.455 10 0 AAAELP CC[NH2+][C@@H]1C[NH2+]C[C@H]1O 196399636 571897932 /nfs/dbraw/zinc/89/79/32/571897932.db2.gz KWHHTPPNORKTRR-PHDIDXHHSA-N 2 2 130.191 -1.071 10 0 AAAELP NC(=O)[C@H]([NH3+])Cc1[nH]cc[nH+]1 39135487 571899867 /nfs/dbraw/zinc/89/98/67/571899867.db2.gz JCPMFRKJFFGERL-SCSAIBSYSA-N 2 2 154.173 -1.235 10 0 AAAELP NC(=O)[C@@H]([NH3+])Cc1[nH]cc[nH+]1 39136969 571903201 /nfs/dbraw/zinc/90/32/01/571903201.db2.gz JCPMFRKJFFGERL-BYPYZUCNSA-N 2 2 154.173 -1.235 10 0 AAAELP [NH3+]C[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O 39170732 571904814 /nfs/dbraw/zinc/90/48/14/571904814.db2.gz BZJDIVJXNTYEOB-JGWLITMVSA-N 2 2 162.189 -3.000 10 0 AAAELP [NH3+]C[C@H]1O[C@@H](c2c[nH]c[nH+]2)[C@H](O)[C@@H]1O 39149102 571906069 /nfs/dbraw/zinc/90/60/69/571906069.db2.gz YEUQNCWQPZYJKF-XUTVFYLZSA-N 2 2 199.210 -1.470 10 0 AAAELP C[C@H](C[NH3+])[NH2+]CCS(N)(=O)=O 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/nfs/dbraw/zinc/75/80/18/573758018.db2.gz IMEKKNZOCWLLBE-BDAKNGLRSA-N 3 2 186.303 -1.092 10 0 AAAELP CN(C[C@@H]([NH3+])C[NH3+])[C@@H]1CC[N@H+](C)C1 258915415 573760921 /nfs/dbraw/zinc/76/09/21/573760921.db2.gz IMEKKNZOCWLLBE-DTWKUNHWSA-N 3 2 186.303 -1.092 10 0 AAAELP CN(C[C@@H]([NH3+])C[NH3+])[C@@H]1CC[N@@H+](C)C1 258915415 573760925 /nfs/dbraw/zinc/76/09/25/573760925.db2.gz IMEKKNZOCWLLBE-DTWKUNHWSA-N 3 2 186.303 -1.092 10 0 AAAELP C[N@@H+]1CC[C@@H](NC[C@@H]([NH3+])C[NH3+])C1 259178341 573769057 /nfs/dbraw/zinc/76/90/57/573769057.db2.gz WBLYINRLTDVSIC-JGVFFNPUSA-N 3 2 172.276 -1.434 10 0 AAAELP C[N@H+]1CC[C@@H](NC[C@@H]([NH3+])C[NH3+])C1 259178341 573769063 /nfs/dbraw/zinc/76/90/63/573769063.db2.gz WBLYINRLTDVSIC-JGVFFNPUSA-N 3 2 172.276 -1.434 10 0 AAAELP C[C@H](C[N@H+](C)CC[NH3+])C(N)=O 41055596 573824027 /nfs/dbraw/zinc/82/40/27/573824027.db2.gz DCHYWBOPGXDZHJ-ZCFIWIBFSA-N 2 2 159.233 -1.002 10 0 AAAELP C[C@H](C[N@@H+](C)CC[NH3+])C(N)=O 41055596 573824035 /nfs/dbraw/zinc/82/40/35/573824035.db2.gz DCHYWBOPGXDZHJ-ZCFIWIBFSA-N 2 2 159.233 -1.002 10 0 AAAELP C[NH+](C)CCNC[C@@H]([NH3+])C[NH3+] 258963865 573826861 /nfs/dbraw/zinc/82/68/61/573826861.db2.gz MVCJSCWJIZDKKC-ZETCQYMHSA-N 3 2 160.265 -1.576 10 0 AAAELP C[C@H](C[NH3+])[NH+](CCO)CCO 43513636 573826862 /nfs/dbraw/zinc/82/68/62/573826862.db2.gz KRZAULWETUJZSE-SSDOTTSWSA-N 2 2 162.233 -1.380 10 0 AAAELP [NH3+][C@H]1[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O 100898378 573833186 /nfs/dbraw/zinc/83/31/86/573833186.db2.gz ANLMVXSIPASBFL-MBWODLHSSA-N 2 2 178.188 -3.902 10 0 in-vitro AAAELP C[NH+]1CCN(C[C@@H]([NH3+])C[NH3+])CC1 258966331 573836739 /nfs/dbraw/zinc/83/67/39/573836739.db2.gz NEYCSRKERAXEBD-QMMMGPOBSA-N 3 2 172.276 -1.480 10 0 AAAELP C[NH+]1CCN(C[C@H]([NH3+])C[NH3+])CC1 258966246 573837337 /nfs/dbraw/zinc/83/73/37/573837337.db2.gz NEYCSRKERAXEBD-MRVPVSSYSA-N 3 2 172.276 -1.480 10 0 AAAELP NC(=O)C[C@@]1([NH3+])CC[NH2+]C1 84327804 573855638 /nfs/dbraw/zinc/85/56/38/573855638.db2.gz ZBQYITDXDQYIBE-LURJTMIESA-N 2 2 143.190 -1.447 10 0 AAAELP NC(=O)C[C@]1([NH3+])CC[NH2+]C1 84327802 573855854 /nfs/dbraw/zinc/85/58/54/573855854.db2.gz ZBQYITDXDQYIBE-ZCFIWIBFSA-N 2 2 143.190 -1.447 10 0 AAAELP C1=[NH+][C@@H]2C[NH2+]C[C@H]2N1 258156255 573860495 /nfs/dbraw/zinc/86/04/95/573860495.db2.gz YFKQGKAIIRZCMR-RFZPGFLSSA-N 2 2 111.148 -1.042 10 0 AAAELP C[NH+]1CCC2(CC1)[NH2+][C@@H](C(N)=O)CO2 215459392 573869408 /nfs/dbraw/zinc/86/94/08/573869408.db2.gz FUNFVNNJEIBIFA-SSDOTTSWSA-N 2 2 199.254 -1.118 10 0 AAAELP C[NH+]1CCC2(CC1)[NH2+][C@H](C(N)=O)CO2 215459342 573870133 /nfs/dbraw/zinc/87/01/33/573870133.db2.gz FUNFVNNJEIBIFA-ZETCQYMHSA-N 2 2 199.254 -1.118 10 0 AAAELP CNC(=O)N1CC[N@H+](C)C[C@H]1C[NH3+] 125340962 573876499 /nfs/dbraw/zinc/87/64/99/573876499.db2.gz ZSBXXQQFZZDIOQ-SSDOTTSWSA-N 2 2 186.259 -1.100 10 0 AAAELP CNC(=O)N1CC[N@@H+](C)C[C@H]1C[NH3+] 125340962 573876504 /nfs/dbraw/zinc/87/65/04/573876504.db2.gz ZSBXXQQFZZDIOQ-SSDOTTSWSA-N 2 2 186.259 -1.100 10 0 AAAELP C[NH2+][C@@H]1[C@H](O)C[N@@H+]2CC[C@@H](O)[C@@H]12 145033568 573880269 /nfs/dbraw/zinc/88/02/69/573880269.db2.gz JXKGRJMAFOPUPR-XUTVFYLZSA-N 2 2 172.228 -1.616 10 0 AAAELP C[NH2+][C@@H]1[C@H](O)C[N@H+]2CC[C@@H](O)[C@@H]12 145033568 573880276 /nfs/dbraw/zinc/88/02/76/573880276.db2.gz JXKGRJMAFOPUPR-XUTVFYLZSA-N 2 2 172.228 -1.616 10 0 AAAELP C[NH2+][C@H]1[C@H](O)C[N@@H+]2CC[C@@H](O)[C@@H]12 145033779 573881469 /nfs/dbraw/zinc/88/14/69/573881469.db2.gz JXKGRJMAFOPUPR-NGJRWZKOSA-N 2 2 172.228 -1.616 10 0 AAAELP C[NH2+][C@H]1[C@H](O)C[N@H+]2CC[C@@H](O)[C@@H]12 145033779 573881477 /nfs/dbraw/zinc/88/14/77/573881477.db2.gz JXKGRJMAFOPUPR-NGJRWZKOSA-N 2 2 172.228 -1.616 10 0 AAAELP [NH3+][C@@H]1C=C[C@@H](O)[C@@H]1[NH3+] 238561090 573888605 /nfs/dbraw/zinc/88/86/05/573888605.db2.gz QBIOFGPOBWVGSK-UOWFLXDJSA-N 2 2 114.148 -1.428 10 0 AAAELP [NH3+][C@@H]1C=C[C@H](O)[C@@H]1[NH3+] 238561230 573892679 /nfs/dbraw/zinc/89/26/79/573892679.db2.gz QBIOFGPOBWVGSK-MROZADKFSA-N 2 2 114.148 -1.428 10 0 AAAELP [NH3+]C[C@H]1C[C@H](O)C[N@@H+]1CCO 238563707 573894399 /nfs/dbraw/zinc/89/43/99/573894399.db2.gz HNCOTTIJUAXZJY-RQJHMYQMSA-N 2 2 160.217 -1.627 10 0 AAAELP [NH3+]C[C@H]1C[C@H](O)C[N@H+]1CCO 238563707 573894404 /nfs/dbraw/zinc/89/44/04/573894404.db2.gz HNCOTTIJUAXZJY-RQJHMYQMSA-N 2 2 160.217 -1.627 10 0 AAAELP C[NH+]1CC(NC[C@@H]([NH3+])C(N)=O)C1 393597520 573912533 /nfs/dbraw/zinc/91/25/33/573912533.db2.gz KNYOBSVTZFOMCZ-ZCFIWIBFSA-N 2 2 172.232 -2.297 10 0 AAAELP C[NH+]1CCC(NC[C@@H]([NH3+])C[NH3+])CC1 259019084 573936034 /nfs/dbraw/zinc/93/60/34/573936034.db2.gz OASYJPUPOZYISR-QMMMGPOBSA-N 3 2 186.303 -1.044 10 0 AAAELP [NH3+]C[C@H]1CCC[N@@H+]1C(CO)CO 238553770 573939625 /nfs/dbraw/zinc/93/96/25/573939625.db2.gz PJTATALAKKUEPX-SSDOTTSWSA-N 2 2 174.244 -1.237 10 0 AAAELP [NH3+]C[C@H]1CCC[N@H+]1C(CO)CO 238553770 573939629 /nfs/dbraw/zinc/93/96/29/573939629.db2.gz PJTATALAKKUEPX-SSDOTTSWSA-N 2 2 174.244 -1.237 10 0 AAAELP [NH3+]C[C@@H]1CCC[N@@H+]1C(CO)CO 238558966 573964992 /nfs/dbraw/zinc/96/49/92/573964992.db2.gz PJTATALAKKUEPX-ZETCQYMHSA-N 2 2 174.244 -1.237 10 0 AAAELP [NH3+]C[C@@H]1CCC[N@H+]1C(CO)CO 238558966 573964996 /nfs/dbraw/zinc/96/49/96/573964996.db2.gz PJTATALAKKUEPX-ZETCQYMHSA-N 2 2 174.244 -1.237 10 0 AAAELP OC[C@@H](O)C[NH2+]CCn1cc[nH+]c1 42541390 573974429 /nfs/dbraw/zinc/97/44/29/573974429.db2.gz BYFRLTUSEUVUGQ-QMMMGPOBSA-N 2 2 185.227 -1.174 10 0 AAAELP C[N@H+]1CCN(C(N)=O)[C@@H](C[NH3+])C1 87613619 573987676 /nfs/dbraw/zinc/98/76/76/573987676.db2.gz YIEZZTXITBEENH-LURJTMIESA-N 2 2 172.232 -1.360 10 0 AAAELP C[N@@H+]1CCN(C(N)=O)[C@H](C[NH3+])C1 87613618 573988398 /nfs/dbraw/zinc/98/83/98/573988398.db2.gz YIEZZTXITBEENH-ZCFIWIBFSA-N 2 2 172.232 -1.360 10 0 AAAELP C[N@H+]1CCN(C(N)=O)[C@H](C[NH3+])C1 87613618 573988403 /nfs/dbraw/zinc/98/84/03/573988403.db2.gz YIEZZTXITBEENH-ZCFIWIBFSA-N 2 2 172.232 -1.360 10 0 AAAELP C[N@@H+]1CCN(CCO)[C@H](C[NH3+])C1 87613663 573988940 /nfs/dbraw/zinc/98/89/40/573988940.db2.gz NHTDZUSXYMWNIT-MRVPVSSYSA-N 2 2 173.260 -1.447 10 0 AAAELP C[N@H+]1CCN(CCO)[C@H](C[NH3+])C1 87613663 573988945 /nfs/dbraw/zinc/98/89/45/573988945.db2.gz NHTDZUSXYMWNIT-MRVPVSSYSA-N 2 2 173.260 -1.447 10 0 AAAELP C[NH+]1CCN(NC(=O)C[NH3+])CC1 82254573 573991822 /nfs/dbraw/zinc/99/18/22/573991822.db2.gz NIUMMVVLWOCPOS-UHFFFAOYSA-N 2 2 172.232 -1.776 10 0 AAAELP CS(=O)(=O)C[C@@H]([NH3+])[C@@H]1CC[NH2+]C1 258201392 574008972 /nfs/dbraw/zinc/00/89/72/574008972.db2.gz PPPDBVCQNJPXSR-RNFRBKRXSA-N 2 2 192.284 -1.032 10 0 AAAELP CS(=O)(=O)C[C@H]([NH3+])[C@@H]1CC[NH2+]C1 258201395 574010138 /nfs/dbraw/zinc/01/01/38/574010138.db2.gz PPPDBVCQNJPXSR-RQJHMYQMSA-N 2 2 192.284 -1.032 10 0 AAAELP Cn1c[nH+]cc1[C@@H](O)[C@H]([NH3+])CO 85275581 574024204 /nfs/dbraw/zinc/02/42/04/574024204.db2.gz USADSDJLGAMGPZ-VDTYLAMSSA-N 2 2 171.200 -1.227 10 0 AAAELP Cn1c[nH+]cc1[C@H](O)[C@H]([NH3+])CO 85275579 574024430 /nfs/dbraw/zinc/02/44/30/574024430.db2.gz USADSDJLGAMGPZ-IYSWYEEDSA-N 2 2 171.200 -1.227 10 0 AAAELP Cn1c[nH+]cc1[C@H](O)[C@@H]([NH3+])CO 85275583 574025749 /nfs/dbraw/zinc/02/57/49/574025749.db2.gz USADSDJLGAMGPZ-CAHLUQPWSA-N 2 2 171.200 -1.227 10 0 AAAELP C[N@@H+]1CCC[C@H]([C@H]([NH3+])[C@H](O)C[NH3+])C1 259300172 574047406 /nfs/dbraw/zinc/04/74/06/574047406.db2.gz IBMWGSFQBRMGGT-YIZRAAEISA-N 3 2 187.287 -1.025 10 0 AAAELP C[N@H+]1CCC[C@H]([C@H]([NH3+])[C@H](O)C[NH3+])C1 259300172 574047407 /nfs/dbraw/zinc/04/74/07/574047407.db2.gz IBMWGSFQBRMGGT-YIZRAAEISA-N 3 2 187.287 -1.025 10 0 AAAELP C[NH+](C)CCN1C(=O)C[C@H]([NH3+])C1=O 31992636 486715705 /nfs/dbraw/zinc/71/57/05/486715705.db2.gz KVTOYEVGLWQAEU-LURJTMIESA-N 2 2 185.227 -1.366 10 0 AAAELP [NH3+]C[C@H]1[NH2+][C@@H](CO)[C@@H](O)[C@H]1O 199917927 581100977 /nfs/dbraw/zinc/10/09/77/581100977.db2.gz NJOZFAFEQVQFJI-DPYQTVNSSA-N 2 2 162.189 -3.000 10 0 AAAELP [NH3+]C[C@@H]1[NH2+][C@H](CO)[C@H](O)[C@@H]1O 307180105 581100980 /nfs/dbraw/zinc/10/09/80/581100980.db2.gz NJOZFAFEQVQFJI-KCDKBNATSA-N 2 2 162.189 -3.000 10 0 AAAELP [NH3+]C[C@@H]1[NH2+][C@H](CO)[C@H](O)[C@H]1O 307180103 581100983 /nfs/dbraw/zinc/10/09/83/581100983.db2.gz NJOZFAFEQVQFJI-FSIIMWSLSA-N 2 2 162.189 -3.000 10 0 AAAELP [NH3+]C[C@@H]1[NH2+][C@@H](CO)[C@H](O)[C@@H]1O 306733726 581101021 /nfs/dbraw/zinc/10/10/21/581101021.db2.gz NJOZFAFEQVQFJI-AZGQCCRYSA-N 2 2 162.189 -3.000 10 0 AAAELP [NH3+]C[C@@H]1[NH2+][C@@H](CO)[C@@H](O)[C@@H]1O 141773725 581101035 /nfs/dbraw/zinc/10/10/35/581101035.db2.gz NJOZFAFEQVQFJI-UNTFVMJOSA-N 2 2 162.189 -3.000 10 0 AAAELP [NH3+]C[C@H]1[NH2+][C@@H](CO)[C@H](O)[C@H]1O 306833129 581101053 /nfs/dbraw/zinc/10/10/53/581101053.db2.gz NJOZFAFEQVQFJI-VANKVMQKSA-N 2 2 162.189 -3.000 10 0 AAAELP [NH3+]C[C@@H]1[NH2+][C@@H](CO)[C@@H](O)[C@H]1O 199917987 581101077 /nfs/dbraw/zinc/10/10/77/581101077.db2.gz NJOZFAFEQVQFJI-OMMKOOBNSA-N 2 2 162.189 -3.000 10 0 AAAELP [NH3+]C[C@@H]1[NH2+][C@H](CO)[C@@H](O)[C@H]1O 140006136 581101083 /nfs/dbraw/zinc/10/10/83/581101083.db2.gz NJOZFAFEQVQFJI-BGPJRJDNSA-N 2 2 162.189 -3.000 10 0 AAAELP [NH3+]C[C@H]1[NH2+][C@@H](CO)[C@H](O)[C@@H]1O 307079230 581101101 /nfs/dbraw/zinc/10/11/01/581101101.db2.gz NJOZFAFEQVQFJI-MOJAZDJTSA-N 2 2 162.189 -3.000 10 0 AAAELP [NH3+]C[C@@H]1[NH2+][C@@H](CO)[C@H](O)[C@H]1O 307395312 581101113 /nfs/dbraw/zinc/10/11/13/581101113.db2.gz NJOZFAFEQVQFJI-BXKVDMCESA-N 2 2 162.189 -3.000 10 0 AAAELP [NH3+]C[C@@H]1[NH2+][C@H](CO)[C@@H](O)[C@@H]1O 231484408 581101120 /nfs/dbraw/zinc/10/11/20/581101120.db2.gz NJOZFAFEQVQFJI-SLPGGIOYSA-N 2 2 162.189 -3.000 10 0 AAAELP [NH3+]C[C@H]1[NH2+][C@H](CO)[C@@H](O)[C@H]1O 199917953 581101131 /nfs/dbraw/zinc/10/11/31/581101131.db2.gz NJOZFAFEQVQFJI-ARQDHWQXSA-N 2 2 162.189 -3.000 10 0 AAAELP NC(=O)[C@H]1CC[N@@H+]1CCC[NH3+] 757141043 582462022 /nfs/dbraw/zinc/46/20/22/582462022.db2.gz CYBHLOLGTORWFD-ZCFIWIBFSA-N 2 2 157.217 -1.105 10 0 AAAELP NC(=O)[C@H]1CC[N@H+]1CCC[NH3+] 757141043 582462023 /nfs/dbraw/zinc/46/20/23/582462023.db2.gz CYBHLOLGTORWFD-ZCFIWIBFSA-N 2 2 157.217 -1.105 10 0 AAAELP NC(=O)[C@@H]1CC[N@@H+]1CCC[NH3+] 757140952 582462201 /nfs/dbraw/zinc/46/22/01/582462201.db2.gz CYBHLOLGTORWFD-LURJTMIESA-N 2 2 157.217 -1.105 10 0 AAAELP NC(=O)[C@@H]1CC[N@H+]1CCC[NH3+] 757140952 582462202 /nfs/dbraw/zinc/46/22/02/582462202.db2.gz CYBHLOLGTORWFD-LURJTMIESA-N 2 2 157.217 -1.105 10 0 AAAELP C1COC[C@@]2(CNC3(C[NH2+]C3)OC2)[NH2+]1 757144343 582463867 /nfs/dbraw/zinc/46/38/67/582463867.db2.gz NSFZSKGXAOTUJO-MRVPVSSYSA-N 2 2 199.254 -1.736 10 0 AAAELP NC(=O)[C@H]1CC[N@@H+]1CCOCC[NH3+] 757163147 582468734 /nfs/dbraw/zinc/46/87/34/582468734.db2.gz YTTNDFMCQATVFO-SSDOTTSWSA-N 2 2 187.243 -1.479 10 0 AAAELP NC(=O)[C@H]1CC[N@H+]1CCOCC[NH3+] 757163147 582468735 /nfs/dbraw/zinc/46/87/35/582468735.db2.gz YTTNDFMCQATVFO-SSDOTTSWSA-N 2 2 187.243 -1.479 10 0 AAAELP NC(=O)[C@@H]1CC[N@@H+]1CCOCC[NH3+] 757163149 582469101 /nfs/dbraw/zinc/46/91/01/582469101.db2.gz 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C[N@H+]1CCO[C@H](CNC(=O)C[NH3+])C1 83888791 573692269 /nfs/dbraw/zinc/69/22/69/573692269.db2.gz OUKUVCSQHWGIBV-SSDOTTSWSA-N 2 2 187.243 -1.608 10 0 AAAELP C[NH2+]CN1CC[N@H+](C)CC1=O 258087200 573694825 /nfs/dbraw/zinc/69/48/25/573694825.db2.gz JZVAQQSBDXAAPG-UHFFFAOYSA-N 2 2 157.217 -1.063 10 0 AAAELP C[NH2+]CN1CC[N@@H+](C)CC1=O 258087200 573694828 /nfs/dbraw/zinc/69/48/28/573694828.db2.gz JZVAQQSBDXAAPG-UHFFFAOYSA-N 2 2 157.217 -1.063 10 0 AAAELP [NH3+][C@H]1CC[N@H+](C[C@@H](O)CO)C1 122374846 573725512 /nfs/dbraw/zinc/72/55/12/573725512.db2.gz NVGHTGJWLYBLSH-NKWVEPMBSA-N 2 2 160.217 -1.627 10 0 AAAELP [NH3+][C@H]1CC[N@@H+](C[C@@H](O)CO)C1 122374846 573725516 /nfs/dbraw/zinc/72/55/16/573725516.db2.gz NVGHTGJWLYBLSH-NKWVEPMBSA-N 2 2 160.217 -1.627 10 0 AAAELP C[C@H]1N[C@H]2C[NH2+][C@H](C)N[C@@H]2C[NH2+]1 238495913 573725597 /nfs/dbraw/zinc/72/55/97/573725597.db2.gz DQGVOHSOAPMOKF-SOSBWXJGSA-N 2 2 170.260 -1.199 10 0 AAAELP COC[C@@H]([NH3+])[C@@H]1C[NH+]2CCN1CC2 86992563 573728176 /nfs/dbraw/zinc/72/81/76/573728176.db2.gz UQDLPMPVLKGPRB-BDAKNGLRSA-N 2 2 185.271 -1.040 10 0 AAAELP [NH3+][C@H]1CC[N@H+](C[C@H](O)CO)C1 122374612 573728272 /nfs/dbraw/zinc/72/82/72/573728272.db2.gz NVGHTGJWLYBLSH-BQBZGAKWSA-N 2 2 160.217 -1.627 10 0 AAAELP [NH3+][C@H]1CC[N@@H+](C[C@H](O)CO)C1 122374612 573728278 /nfs/dbraw/zinc/72/82/78/573728278.db2.gz NVGHTGJWLYBLSH-BQBZGAKWSA-N 2 2 160.217 -1.627 10 0 AAAELP C[C@@]1([NH3+])COC(=O)[C@H]([NH3+])C1 238498551 573754119 /nfs/dbraw/zinc/75/41/19/573754119.db2.gz UJHXYEZPEHPJQA-XINAWCOVSA-N 2 2 144.174 -1.022 10 0 AAAELP C[C@@H]1C[C@@](C[NH3+])(NCCO)C[N@@H+]1C 127047651 573754134 /nfs/dbraw/zinc/75/41/34/573754134.db2.gz PTASHZCDNVVAMI-BDAKNGLRSA-N 2 2 187.287 -1.010 10 0 AAAELP C[C@H]1C[C@](C[NH3+])(NCCO)C[N@@H+]1C 127048333 573753723 /nfs/dbraw/zinc/75/37/23/573753723.db2.gz PTASHZCDNVVAMI-DTWKUNHWSA-N 2 2 187.287 -1.010 10 0 AAAELP C[C@H]1C[C@](C[NH3+])(NCCO)C[N@H+]1C 127048333 573753727 /nfs/dbraw/zinc/75/37/27/573753727.db2.gz PTASHZCDNVVAMI-DTWKUNHWSA-N 2 2 187.287 -1.010 10 0 AAAELP C[C@H]1C[C@](C[NH3+])([NH2+]CCO)CN1C 127048333 573753731 /nfs/dbraw/zinc/75/37/31/573753731.db2.gz PTASHZCDNVVAMI-DTWKUNHWSA-N 2 2 187.287 -1.010 10 0 AAAELP CN(C[C@@H]([NH3+])C[NH3+])[C@H]1CC[N@H+](C)C1 258915417 573760671 /nfs/dbraw/zinc/76/06/71/573760671.db2.gz IMEKKNZOCWLLBE-IUCAKERBSA-N 3 2 186.303 -1.092 10 0 AAAELP CN(C[C@@H]([NH3+])C[NH3+])[C@H]1CC[N@@H+](C)C1 258915417 573760675 /nfs/dbraw/zinc/76/06/75/573760675.db2.gz IMEKKNZOCWLLBE-IUCAKERBSA-N 3 2 186.303 -1.092 10 0 AAAELP C[N@@H+]1CC[C@@H](NC[C@H]([NH3+])C[NH3+])C1 259178337 573767940 /nfs/dbraw/zinc/76/79/40/573767940.db2.gz WBLYINRLTDVSIC-HTQZYQBOSA-N 3 2 172.276 -1.434 10 0 AAAELP C[N@H+]1CC[C@@H](NC[C@H]([NH3+])C[NH3+])C1 259178337 573767943 /nfs/dbraw/zinc/76/79/43/573767943.db2.gz WBLYINRLTDVSIC-HTQZYQBOSA-N 3 2 172.276 -1.434 10 0 AAAELP C[NH+](C)CCNC[C@H]([NH3+])C[NH3+] 258963861 573824856 /nfs/dbraw/zinc/82/48/56/573824856.db2.gz MVCJSCWJIZDKKC-SSDOTTSWSA-N 3 2 160.265 -1.576 10 0 AAAELP NC(=O)[C@@H]1CN(C2=[NH+]CCN2)CC[NH2+]1 215445021 573845796 /nfs/dbraw/zinc/84/57/96/573845796.db2.gz YYJIBJLCTNNJTI-LURJTMIESA-N 2 2 197.242 -2.295 10 0 AAAELP C[N@@H+]1CC[C@]([NH3+])(CC(N)=O)C1 84329235 573857206 /nfs/dbraw/zinc/85/72/06/573857206.db2.gz VBLUNNLAULQACT-ZETCQYMHSA-N 2 2 157.217 -1.105 10 0 AAAELP C[N@H+]1CC[C@]([NH3+])(CC(N)=O)C1 84329235 573857208 /nfs/dbraw/zinc/85/72/08/573857208.db2.gz VBLUNNLAULQACT-ZETCQYMHSA-N 2 2 157.217 -1.105 10 0 AAAELP C[N@H+](CC(N)=O)CC(=O)NCC[NH3+] 40605585 573874172 /nfs/dbraw/zinc/87/41/72/573874172.db2.gz KFBYHCQKKPNADQ-UHFFFAOYSA-N 2 2 188.231 -2.522 10 0 AAAELP C[N@@H+](CC(N)=O)CC(=O)NCC[NH3+] 40605585 573874178 /nfs/dbraw/zinc/87/41/78/573874178.db2.gz KFBYHCQKKPNADQ-UHFFFAOYSA-N 2 2 188.231 -2.522 10 0 AAAELP CNC(=O)N1CC[N@H+](C)C[C@@H]1C[NH3+] 125340737 573877654 /nfs/dbraw/zinc/87/76/54/573877654.db2.gz ZSBXXQQFZZDIOQ-ZETCQYMHSA-N 2 2 186.259 -1.100 10 0 AAAELP CNC(=O)N1CC[N@@H+](C)C[C@@H]1C[NH3+] 125340737 573877655 /nfs/dbraw/zinc/87/76/55/573877655.db2.gz ZSBXXQQFZZDIOQ-ZETCQYMHSA-N 2 2 186.259 -1.100 10 0 AAAELP [NH3+][C@H]1[C@H]([NH3+])[C@H](CO)O[C@H]1CO 222815970 573938375 /nfs/dbraw/zinc/93/83/75/573938375.db2.gz SSUNNRJNAUNIQP-UNTFVMJOSA-N 2 2 162.189 -2.607 10 0 AAAELP C[C@H](C(N)=O)[NH+]1CC(C[NH3+])C1 84987987 573938423 /nfs/dbraw/zinc/93/84/23/573938423.db2.gz VPYFVGZAADFZRM-RXMQYKEDSA-N 2 2 157.217 -1.249 10 0 AAAELP [NH3+]C/C=C/C[N@@H+]1CCNC(=O)C1 85054747 573963037 /nfs/dbraw/zinc/96/30/37/573963037.db2.gz XNCDDRXPXUVDFE-OWOJBTEDSA-N 2 2 169.228 -1.067 10 0 AAAELP [NH3+]C/C=C/C[N@H+]1CCNC(=O)C1 85054747 573963040 /nfs/dbraw/zinc/96/30/40/573963040.db2.gz XNCDDRXPXUVDFE-OWOJBTEDSA-N 2 2 169.228 -1.067 10 0 AAAELP C[C@H](O)CN1CC[N@H+](C)C[C@@H]1C[NH3+] 87613694 573986183 /nfs/dbraw/zinc/98/61/83/573986183.db2.gz SAARQZRQHJSANX-IUCAKERBSA-N 2 2 187.287 -1.058 10 0 AAAELP C[C@H](O)CN1CC[N@@H+](C)C[C@@H]1C[NH3+] 87613694 573986186 /nfs/dbraw/zinc/98/61/86/573986186.db2.gz SAARQZRQHJSANX-IUCAKERBSA-N 2 2 187.287 -1.058 10 0 AAAELP C[C@@H](O)CN1CC[N@H+](C)C[C@@H]1C[NH3+] 87613695 573986248 /nfs/dbraw/zinc/98/62/48/573986248.db2.gz SAARQZRQHJSANX-BDAKNGLRSA-N 2 2 187.287 -1.058 10 0 AAAELP C[C@@H](O)CN1CC[N@@H+](C)C[C@@H]1C[NH3+] 87613695 573986249 /nfs/dbraw/zinc/98/62/49/573986249.db2.gz SAARQZRQHJSANX-BDAKNGLRSA-N 2 2 187.287 -1.058 10 0 AAAELP C[N@@H+]1CCN(C(N)=O)[C@@H](C[NH3+])C1 87613619 573987672 /nfs/dbraw/zinc/98/76/72/573987672.db2.gz YIEZZTXITBEENH-LURJTMIESA-N 2 2 172.232 -1.360 10 0 AAAELP CN(C)[C@@H]1C[NH2+]C[C@@H]1[NH3+] 82225432 573987210 /nfs/dbraw/zinc/98/72/10/573987210.db2.gz UVCYEBCDODRTLL-NTSWFWBYSA-N 2 2 129.207 -1.153 10 0 AAAELP C[N@@H+]1CCN(CC(N)=O)[C@H](C[NH3+])C1 87613775 573989503 /nfs/dbraw/zinc/98/95/03/573989503.db2.gz BPTPORQMJBHCCJ-SSDOTTSWSA-N 2 2 186.259 -1.954 10 0 AAAELP C[N@H+]1CCN(CC(N)=O)[C@H](C[NH3+])C1 87613775 573989505 /nfs/dbraw/zinc/98/95/05/573989505.db2.gz BPTPORQMJBHCCJ-SSDOTTSWSA-N 2 2 186.259 -1.954 10 0 AAAELP Cn1c[nH+]cc1C[NH2+]CC(N)=O 85167628 574002484 /nfs/dbraw/zinc/00/24/84/574002484.db2.gz ISLSEXIXRXDXIQ-UHFFFAOYSA-N 2 2 168.200 -1.005 10 0 AAAELP CS(=O)(=O)C[C@H]([NH3+])[C@H]1CC[NH2+]C1 258201385 574009482 /nfs/dbraw/zinc/00/94/82/574009482.db2.gz PPPDBVCQNJPXSR-BQBZGAKWSA-N 2 2 192.284 -1.032 10 0 AAAELP Cn1c[nH+]cc1[C@@H](O)[C@@H]([NH3+])CO 85275584 574025153 /nfs/dbraw/zinc/02/51/53/574025153.db2.gz USADSDJLGAMGPZ-FSPLSTOPSA-N 2 2 171.200 -1.227 10 0 AAAELP NC(=O)C[NH+]1CCN(C2C[NH2+]C2)CC1 85279608 574028272 /nfs/dbraw/zinc/02/82/72/574028272.db2.gz BVAINUZFQRYTLH-UHFFFAOYSA-N 2 2 198.270 -1.939 10 0 AAAELP NNc1nc(-n2cc[nH+]c2)nc(N)[nH+]1 87863962 574047462 /nfs/dbraw/zinc/04/74/62/574047462.db2.gz INKNVWQRUZCRHK-UHFFFAOYSA-N 2 2 192.186 -1.075 10 0 AAAELP C[N@@H+]1CCC[C@H]([C@@H]([NH3+])[C@H](O)C[NH3+])C1 259300166 574047690 /nfs/dbraw/zinc/04/76/90/574047690.db2.gz IBMWGSFQBRMGGT-DJLDLDEBSA-N 3 2 187.287 -1.025 10 0 AAAELP C[N@H+]1CCC[C@H]([C@@H]([NH3+])[C@H](O)C[NH3+])C1 259300166 574047691 /nfs/dbraw/zinc/04/76/91/574047691.db2.gz IBMWGSFQBRMGGT-DJLDLDEBSA-N 3 2 187.287 -1.025 10 0 AAAELP C[N@@H+]1CCC[C@H]([C@H]([NH3+])[C@@H](O)C[NH3+])C1 259300162 574047944 /nfs/dbraw/zinc/04/79/44/574047944.db2.gz IBMWGSFQBRMGGT-CIUDSAMLSA-N 3 2 187.287 -1.025 10 0 AAAELP C[N@H+]1CCC[C@H]([C@H]([NH3+])[C@@H](O)C[NH3+])C1 259300162 574047946 /nfs/dbraw/zinc/04/79/46/574047946.db2.gz IBMWGSFQBRMGGT-CIUDSAMLSA-N 3 2 187.287 -1.025 10 0 AAAELP C[N@@H+]1CCC[C@H]([C@@H]([NH3+])[C@@H](O)C[NH3+])C1 259300169 574047955 /nfs/dbraw/zinc/04/79/55/574047955.db2.gz IBMWGSFQBRMGGT-XHNCKOQMSA-N 3 2 187.287 -1.025 10 0 AAAELP C[N@H+]1CCC[C@H]([C@@H]([NH3+])[C@@H](O)C[NH3+])C1 259300169 574047957 /nfs/dbraw/zinc/04/79/57/574047957.db2.gz IBMWGSFQBRMGGT-XHNCKOQMSA-N 3 2 187.287 -1.025 10 0 AAAELP [NH3+]CCNC(=O)C1(F)C[NH2+]C1 1219867982 763992011 /nfs/dbraw/zinc/99/20/11/763992011.db2.gz WGLQTKPMHUDXEJ-UHFFFAOYSA-N 2 2 161.180 -1.627 10 0 AAAELP C[C@H](O)CN1CC[NH2+]CC[NH2+]CC1 39137943 1169085282 /nfs/dbraw/zinc/08/52/82/1169085282.db2.gz NLBWOQLYRPRZAB-VIFPVBQESA-N 2 2 187.287 -1.138 10 0 AAAELP [NH3+][C@H](Cc1c[nH+]c[nH]1)C(=O)NCCO 83342895 1169113491 /nfs/dbraw/zinc/11/34/91/1169113491.db2.gz WTRVYRIRBAMUJG-SSDOTTSWSA-N 2 2 198.226 -1.612 10 0 AAAELP [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCCO 83342894 1169114456 /nfs/dbraw/zinc/11/44/56/1169114456.db2.gz WTRVYRIRBAMUJG-ZETCQYMHSA-N 2 2 198.226 -1.612 10 0 AAAELP OC[C@@H](O)C[NH2+][C@H]1CCC[NH2+]C1 85246754 1169118914 /nfs/dbraw/zinc/11/89/14/1169118914.db2.gz QHZNQYJQVDCZJM-YUMQZZPRSA-N 2 2 174.244 -1.319 10 0 AAAELP OC[C@H](O)C[NH2+][C@H]1CCC[NH2+]C1 85246758 1169120053 /nfs/dbraw/zinc/12/00/53/1169120053.db2.gz QHZNQYJQVDCZJM-JGVFFNPUSA-N 2 2 174.244 -1.319 10 0 AAAELP OC[C@H](O)C[NH2+][C@@H]1CCC[NH2+]C1 85246760 1169120617 /nfs/dbraw/zinc/12/06/17/1169120617.db2.gz QHZNQYJQVDCZJM-HTQZYQBOSA-N 2 2 174.244 -1.319 10 0 AAAELP OC[C@@H](O)C[NH2+][C@@H]1CCC[NH2+]C1 85246756 1169120661 /nfs/dbraw/zinc/12/06/61/1169120661.db2.gz QHZNQYJQVDCZJM-SFYZADRCSA-N 2 2 174.244 -1.319 10 0 AAAELP [NH3+]C[C@H]1CCC[N@@H+]1C[C@H](O)CO 147449102 1169239082 /nfs/dbraw/zinc/23/90/82/1169239082.db2.gz FSIZECKGEREGJH-SFYZADRCSA-N 2 2 174.244 -1.237 10 0 AAAELP [NH3+]C[C@H]1CCC[N@H+]1C[C@H](O)CO 147449102 1169239087 /nfs/dbraw/zinc/23/90/87/1169239087.db2.gz FSIZECKGEREGJH-SFYZADRCSA-N 2 2 174.244 -1.237 10 0 AAAELP [NH3+]CCNC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1 204997993 1169315844 /nfs/dbraw/zinc/31/58/44/1169315844.db2.gz GRBXNFMCYKGARF-ZETCQYMHSA-N 3 2 197.242 -1.646 10 0 AAAELP C[NH+]1CCN(C2C[NH+](CCO)C2)CC1 211696294 1169326766 /nfs/dbraw/zinc/32/67/66/1169326766.db2.gz UGPPHELQFUTLFH-UHFFFAOYSA-N 2 2 199.298 -1.090 10 0 AAAELP [NH3+]CCNC(=O)[C@H]([NH3+])Cc1c[nH+]c[nH]1 220015422 1169348390 /nfs/dbraw/zinc/34/83/90/1169348390.db2.gz GRBXNFMCYKGARF-SSDOTTSWSA-N 3 2 197.242 -1.646 10 0 AAAELP OC[C@@H](O)C[NH2+]C[C@H]1CCC[NH2+]1 236512325 1169419282 /nfs/dbraw/zinc/41/92/82/1169419282.db2.gz RESMJYSZIOGUEX-SFYZADRCSA-N 2 2 174.244 -1.319 10 0 AAAELP C[C@@]1([NH3+])CC[N@H+](C[C@H](O)CO)C1 405804141 1169684697 /nfs/dbraw/zinc/68/46/97/1169684697.db2.gz KTVJDWFMPCREKO-JGVFFNPUSA-N 2 2 174.244 -1.237 10 0 AAAELP C[C@@]1([NH3+])CC[N@@H+](C[C@H](O)CO)C1 405804141 1169684704 /nfs/dbraw/zinc/68/47/04/1169684704.db2.gz KTVJDWFMPCREKO-JGVFFNPUSA-N 2 2 174.244 -1.237 10 0 AAAELP C[C@]1([NH3+])CC[N@H+](C[C@H](O)CO)C1 405804143 1169685830 /nfs/dbraw/zinc/68/58/30/1169685830.db2.gz KTVJDWFMPCREKO-YUMQZZPRSA-N 2 2 174.244 -1.237 10 0 AAAELP C[C@]1([NH3+])CC[N@@H+](C[C@H](O)CO)C1 405804143 1169685834 /nfs/dbraw/zinc/68/58/34/1169685834.db2.gz KTVJDWFMPCREKO-YUMQZZPRSA-N 2 2 174.244 -1.237 10 0 AAAELP Cn1nnnc1CC1=C[C@H]([NH3+])C[NH2+]C1 675078721 566311239 /nfs/dbraw/zinc/31/12/39/566311239.db2.gz RQTVPSIDVAIJMU-ZETCQYMHSA-N 2 2 194.242 -1.391 10 0 AAAELP Cn1nnc(C2=C[C@@H]([NH3+])C[NH2+]C2)n1 675079283 566311490 /nfs/dbraw/zinc/31/14/90/566311490.db2.gz XGDLVWRJEBJRIG-ZCFIWIBFSA-N 2 2 180.215 -1.476 10 0 AAAELP Cn1nnnc1CC1=C[C@@H]([NH3+])C[NH2+]C1 675078714 566311964 /nfs/dbraw/zinc/31/19/64/566311964.db2.gz RQTVPSIDVAIJMU-SSDOTTSWSA-N 2 2 194.242 -1.391 10 0 AAAELP Cn1nnc(C2=C[C@H]([NH3+])C[NH2+]C2)n1 675079280 566312776 /nfs/dbraw/zinc/31/27/76/566312776.db2.gz XGDLVWRJEBJRIG-LURJTMIESA-N 2 2 180.215 -1.476 10 0 AAAELP NC1=CCN(c2nc(N)nc(N)[nH+]2)[NH2+]1 1643172158 1170869285 /nfs/dbraw/zinc/86/92/85/1170869285.db2.gz GWXUXXLZCBWRBZ-UHFFFAOYSA-N 2 2 194.202 -1.839 10 0 AAAELP