smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCOc2cc(C[NH3+])ccc21 26340282 536446561 /nfs/dbraw/zinc/44/65/61/536446561.db2.gz PGIOCCIKSFJJMR-UHFFFAOYSA-N 1 0 178.235 0.974 10 10 in-vitro ACCERO CCn1ccnc1C1=C[C@H](O)C[NH2+]C1 675077527 537796641 /nfs/dbraw/zinc/79/66/41/537796641.db2.gz NVPIPOZTEMLWCT-VIFPVBQESA-N 1 0 193.250 0.251 10 10 ACCERO CCn1ccnc1C1=C[C@@H]([NH3+])CNC1 675077769 537800344 /nfs/dbraw/zinc/80/03/44/537800344.db2.gz IEDXWNJSHZUQRR-SECBINFHSA-N 1 0 192.266 0.217 10 10 ACCERO CCn1ccnc1C1=C[C@@H](O)C[NH2+]C1 675077526 537800384 /nfs/dbraw/zinc/80/03/84/537800384.db2.gz NVPIPOZTEMLWCT-SECBINFHSA-N 1 0 193.250 0.251 10 10 ACCERO CCn1ccnc1C1=C[C@H]([NH3+])CNC1 675077770 537800406 /nfs/dbraw/zinc/80/04/06/537800406.db2.gz IEDXWNJSHZUQRR-VIFPVBQESA-N 1 0 192.266 0.217 10 10 ACCERO CCOc1cccc(O)c1[C@H]([NH3+])CO 214019268 571704907 /nfs/dbraw/zinc/70/49/07/571704907.db2.gz CUVIEXHMEBLBMG-SSDOTTSWSA-N 1 0 197.234 0.783 10 10 ACCERO Cc1ccc([C@@H](O)[C@@H](C)[NH3+])c(O)c1O 214019755 571704952 /nfs/dbraw/zinc/70/49/52/571704952.db2.gz KTUWHHIJGICSND-MUWHJKNJSA-N 1 0 197.234 0.787 10 10 ACCERO Oc1cc2c(cc1O)[C@@H](O)C[NH2+]C2 33506619 572017304 /nfs/dbraw/zinc/01/73/04/572017304.db2.gz RNIMUEXSLJYHIE-VIFPVBQESA-N 1 0 181.191 0.234 10 10 in-man ACCERO C[C@H]([NH3+])Cc1cc(O)c(O)c(O)c1 33861505 572039413 /nfs/dbraw/zinc/03/94/13/572039413.db2.gz GYQMECTUTWANKQ-YFKPBYRVSA-N 1 0 183.207 0.693 10 10 ACCERO C[C@H](O)C[NH2+]CCc1ccc(N)cc1 71428834 572039888 /nfs/dbraw/zinc/03/98/88/572039888.db2.gz IBTNEONUIXNYGY-VIFPVBQESA-N 1 0 194.278 0.782 10 10 ACCERO C[C@@H](O)C[NH2+]CCc1ccc(N)cc1 71428835 572039896 /nfs/dbraw/zinc/03/98/96/572039896.db2.gz IBTNEONUIXNYGY-SECBINFHSA-N 1 0 194.278 0.782 10 10 ACCERO CCOc1ccc([C@@H]([NH3+])CO)c(O)c1 72197831 572611883 /nfs/dbraw/zinc/61/18/83/572611883.db2.gz IMRNYTXZSHWDHO-VIFPVBQESA-N 1 0 197.234 0.783 10 10 ACCERO Cc1cc(O)c([C@H]([NH3+])CN)c(O)c1 72200183 572639322 /nfs/dbraw/zinc/63/93/22/572639322.db2.gz HIEGNLQUWLUZPZ-ZCFIWIBFSA-N 1 0 182.223 0.365 10 10 ACCERO Cc1cccc(O)c1[C@H]([NH3+])CN 238536899 573843947 /nfs/dbraw/zinc/84/39/47/573843947.db2.gz SQWJDCBITKBQQV-SSDOTTSWSA-N 1 0 166.224 0.659 10 10 ACCERO [NH3+][C@]1(CO)CCc2ccc(O)c(O)c21 713762644 572828714 /nfs/dbraw/zinc/82/87/14/572828714.db2.gz LMDOCROUZCIPAI-JTQLQIEISA-N 1 0 195.218 0.190 10 10 ACCERO [N-]=[N+]=NC[C@H]1C[NH+]=C(N)N1CC1CC1 86474785 572943743 /nfs/dbraw/zinc/94/37/43/572943743.db2.gz INGJXEFPSZMXLJ-SSDOTTSWSA-N 1 0 194.242 0.706 10 10 ACCERO Nc1ccc(C[C@@H]2COCC[NH2+]2)cc1 76167136 572950348 /nfs/dbraw/zinc/95/03/48/572950348.db2.gz FWGRPKSYFDXSNB-LLVKDONJSA-N 1 0 192.262 0.800 10 10 ACCERO Cc1c(F)ccc(O)c1[C@H]([NH3+])CN 104575461 573023503 /nfs/dbraw/zinc/02/35/03/573023503.db2.gz LWLFKBVXEFGDIJ-SSDOTTSWSA-N 1 0 184.214 0.798 10 10 ACCERO [NH3+][C@@H]1COc2c1ccc(O)c2O 104664777 573146891 /nfs/dbraw/zinc/14/68/91/573146891.db2.gz OGWZMGRUKLWZOY-RXMQYKEDSA-N 1 0 167.164 0.490 10 10 ACCERO [NH3+][C@@H]1CCOc2cc(O)c(O)cc21 104671308 573160096 /nfs/dbraw/zinc/16/00/96/573160096.db2.gz OSCIPJZEYNVYGQ-ZCFIWIBFSA-N 1 0 181.191 0.880 10 10 ACCERO C[C@H](O)[C@@H]([NH3+])c1cc(N)ccc1O 104673592 573162784 /nfs/dbraw/zinc/16/27/84/573162784.db2.gz QFWMDMYDTSBKHC-SSDLBLMSSA-N 1 0 182.223 0.355 10 10 ACCERO C[C@@]([NH3+])(CO)c1cc(N)ccc1O 104673601 573166533 /nfs/dbraw/zinc/16/65/33/573166533.db2.gz GZRDWMWYPXMETJ-SECBINFHSA-N 1 0 182.223 0.141 10 10 ACCERO Oc1cccc([C@@H]2C[NH2+]CCO2)c1O 257962667 573186955 /nfs/dbraw/zinc/18/69/55/573186955.db2.gz BZCSYRPVVQAYJX-VIFPVBQESA-N 1 0 195.218 0.759 10 10 ACCERO C[NH2+][C@@H](C)Cc1ccn(C)c(=O)c1 257959393 573198892 /nfs/dbraw/zinc/19/88/92/573198892.db2.gz XGVOWHIGUPVBEP-QMMMGPOBSA-N 1 0 180.251 0.536 10 10 ACCERO OC[C@H]1C[NH2+][C@H]1c1ccccc1O 257972061 573211526 /nfs/dbraw/zinc/21/15/26/573211526.db2.gz YTKXCLZUAKPEEL-GMSGAONNSA-N 1 0 179.219 0.645 10 10 ACCERO [NH3+][C@H]1CNc2scc(O)c2[C@H]1O 74280456 573211579 /nfs/dbraw/zinc/21/15/79/573211579.db2.gz FQDIXZIXANYOCX-DZSWIPIPSA-N 1 0 186.236 0.240 10 10 ACCERO C[NH2+][C@H](c1ccc(O)c(O)c1)[C@@H](C)O 238314345 573240545 /nfs/dbraw/zinc/24/05/45/573240545.db2.gz PDEJHSQRTSGDAN-LDWIPMOCSA-N 1 0 197.234 0.739 10 10 ACCERO C[NH2+]C[C@H](O)c1cc(C)c(O)c(O)c1 238314710 573240736 /nfs/dbraw/zinc/24/07/36/573240736.db2.gz HZLRRWONUIHLCW-VIFPVBQESA-N 1 0 197.234 0.659 10 10 ACCERO C[NH+](C)CCc1cc(O)c(O)cc1O 238315154 573243359 /nfs/dbraw/zinc/24/33/59/573243359.db2.gz DHRUMYHMVBYGSR-UHFFFAOYSA-N 1 0 197.234 0.908 10 10 ACCERO C[NH+](C)C[C@@H]1CCCC(=O)C1=O 238319076 573256965 /nfs/dbraw/zinc/25/69/65/573256965.db2.gz NDEVYANCPOQAIL-ZETCQYMHSA-N 1 0 169.224 0.486 10 10 ACCERO C[NH+](C)C[C@@H]1CCC(=O)C1=O 238318962 573256975 /nfs/dbraw/zinc/25/69/75/573256975.db2.gz IFYDVBZNUWOVGT-LURJTMIESA-N 1 0 155.197 0.096 10 10 ACCERO CNC(=[NH2+])[C@H](O)c1ccc(O)c(O)c1 238319097 573257213 /nfs/dbraw/zinc/25/72/13/573257213.db2.gz TXNWGVYAMFLORQ-MRVPVSSYSA-N 1 0 196.206 0.328 10 10 ACCERO Cc1cc([C@@H]([NH3+])CO)cc(O)c1O 257989333 573273047 /nfs/dbraw/zinc/27/30/47/573273047.db2.gz FLACSVPVXJFYHL-ZETCQYMHSA-N 1 0 183.207 0.398 10 10 ACCERO C[C@H]([NH3+])[C@@](C)(O)c1ccc(O)c(O)c1 74240291 573279128 /nfs/dbraw/zinc/27/91/28/573279128.db2.gz YJIUIEBEYUHYKL-QUBYGPBYSA-N 1 0 197.234 0.653 10 10 ACCERO C[C@H]([NH3+])[C@](C)(O)c1ccc(O)c(O)c1 74240287 573279273 /nfs/dbraw/zinc/27/92/73/573279273.db2.gz YJIUIEBEYUHYKL-WKEGUHRASA-N 1 0 197.234 0.653 10 10 ACCERO CCc1cc(N)c(O)c([C@@H]([NH3+])CN)c1 238332819 573281153 /nfs/dbraw/zinc/28/11/53/573281153.db2.gz IBSORQHVYLPFSI-VIFPVBQESA-N 1 0 195.266 0.495 10 10 ACCERO CCc1cc(N)c(O)c([C@@H]([NH3+])CO)c1 238332839 573281822 /nfs/dbraw/zinc/28/18/22/573281822.db2.gz GTXPZPVZTRLJEA-VIFPVBQESA-N 1 0 196.250 0.529 10 10 ACCERO CCc1cc(O)c(O)c([C@H]([NH3+])CO)c1 238335619 573297756 /nfs/dbraw/zinc/29/77/56/573297756.db2.gz ZCHUPYUALQQVLJ-MRVPVSSYSA-N 1 0 197.234 0.652 10 10 ACCERO C[NH2+][C@H](CO)c1c(O)cc(C)cc1O 238357844 573331008 /nfs/dbraw/zinc/33/10/08/573331008.db2.gz QDEGNJIWIZMLOD-SSDOTTSWSA-N 1 0 197.234 0.659 10 10 ACCERO C[NH2+][C@@H](CO)c1cc(C)cc(N)c1O 238358798 573331164 /nfs/dbraw/zinc/33/11/64/573331164.db2.gz CQTDVMNQKVIOEL-VIFPVBQESA-N 1 0 196.250 0.536 10 10 ACCERO COc1cc(C2C[NH2+]C2)cc(O)c1O 238354195 573337638 /nfs/dbraw/zinc/33/76/38/573337638.db2.gz BCGRPCZORABVNT-UHFFFAOYSA-N 1 0 195.218 0.793 10 10 ACCERO COC[C@H]([NH3+])c1ccc(N)cc1O 238363331 573347017 /nfs/dbraw/zinc/34/70/17/573347017.db2.gz YQEZKUWVVGGABM-QMMMGPOBSA-N 1 0 182.223 0.621 10 10 ACCERO COC[C@H]([NH3+])c1cccc(N)c1O 238365056 573350560 /nfs/dbraw/zinc/35/05/60/573350560.db2.gz VILFEMLVAQGASV-QMMMGPOBSA-N 1 0 182.223 0.621 10 10 ACCERO COC[C@H]([NH3+])c1cc(O)ccc1O 238360551 573363985 /nfs/dbraw/zinc/36/39/85/573363985.db2.gz UIIIAUQRZYGZIS-QMMMGPOBSA-N 1 0 183.207 0.744 10 10 ACCERO N#[N+]CC(=O)[C@H]1CCCOC1 259431859 573385497 /nfs/dbraw/zinc/38/54/97/573385497.db2.gz UCDQXQVMLSBKFT-LURJTMIESA-N 1 0 154.169 0.283 10 10 ACCERO COC[C@@H]([NH3+])c1ccc(N)cc1O 238379479 573394033 /nfs/dbraw/zinc/39/40/33/573394033.db2.gz YQEZKUWVVGGABM-MRVPVSSYSA-N 1 0 182.223 0.621 10 10 ACCERO COC[C@@H]([NH3+])c1cccc(O)c1O 238380853 573405146 /nfs/dbraw/zinc/40/51/46/573405146.db2.gz BETKZPZDSJUDLB-SSDOTTSWSA-N 1 0 183.207 0.744 10 10 ACCERO Nc1ccc(C[C@]2(O)CC[NH2+]C2)cc1 257811239 573416278 /nfs/dbraw/zinc/41/62/78/573416278.db2.gz BAGZPSMIEYLLDM-LLVKDONJSA-N 1 0 192.262 0.536 10 10 ACCERO CN(C)C[C@H]([NH3+])c1ccccc1O 258334549 573418864 /nfs/dbraw/zinc/41/88/64/573418864.db2.gz YVKXTIOEFRZPOE-VIFPVBQESA-N 1 0 180.251 0.954 10 10 ACCERO Cc1cc([C@H]([NH3+])CCO)c(O)cc1O 214881546 573423287 /nfs/dbraw/zinc/42/32/87/573423287.db2.gz CQLQDPXUABTXEC-MRVPVSSYSA-N 1 0 197.234 0.788 10 10 ACCERO N#[N+]CC(=O)C1CCC1 259103457 573443612 /nfs/dbraw/zinc/44/36/12/573443612.db2.gz DWVQUHUOMNKKPU-UHFFFAOYSA-N 1 0 124.143 0.656 10 10 ACCERO CCN1C(N)=[NH+]C[C@H]1CN=[N+]=[N-] 86459039 573445889 /nfs/dbraw/zinc/44/58/89/573445889.db2.gz SQGYWUPLHRKJIQ-YFKPBYRVSA-N 1 0 168.204 0.316 10 10 ACCERO CCOc1cccc(O)c1[C@@H]([NH3+])CO 214019323 571704229 /nfs/dbraw/zinc/70/42/29/571704229.db2.gz CUVIEXHMEBLBMG-ZETCQYMHSA-N 1 0 197.234 0.783 10 10 ACCERO C[NH2+][C@@H](CO)c1cccc(O)c1O 211768931 573455095 /nfs/dbraw/zinc/45/50/95/573455095.db2.gz VEGGKEGELCAOFH-ZETCQYMHSA-N 1 0 183.207 0.351 10 10 ACCERO Cc1cc([C@@H](O)[C@@H](C)[NH3+])cc(O)c1O 238403201 573459334 /nfs/dbraw/zinc/45/93/34/573459334.db2.gz QTOZBOUOARSBSM-LDWIPMOCSA-N 1 0 197.234 0.787 10 10 ACCERO Cc1cc(N)c(O)c([C@H]([NH3+])[C@@H](C)O)c1 238415532 573481743 /nfs/dbraw/zinc/48/17/43/573481743.db2.gz SFUWGQNYCHFRPV-HZGVNTEJSA-N 1 0 196.250 0.663 10 10 ACCERO C[C@H]([NH2+]Cc1ccccc1O)C(N)=O 35793779 572036451 /nfs/dbraw/zinc/03/64/51/572036451.db2.gz WUIFQSATKSZCCQ-ZETCQYMHSA-N 1 0 194.234 0.356 10 10 ACCERO COc1cc(CO)cc([C@H](C)[NH3+])c1O 238408582 573493566 /nfs/dbraw/zinc/49/35/66/573493566.db2.gz SRHRYGCVOAGOMK-LURJTMIESA-N 1 0 197.234 0.913 10 10 ACCERO C[C@H](NCC[NH3+])c1cc(O)ccc1O 37712445 572181372 /nfs/dbraw/zinc/18/13/72/572181372.db2.gz LZCWMYIZHVRYRR-ZETCQYMHSA-N 1 0 196.250 0.707 10 10 ACCERO COc1cc([C@@H](O)C[NH3+])cc(O)c1O 238419097 573507251 /nfs/dbraw/zinc/50/72/51/573507251.db2.gz COYWITOTPPDOBX-ZETCQYMHSA-N 1 0 199.206 0.099 10 10 ACCERO C[C@H]([NH3+])Cc1cc(O)[nH]c(=O)c1 238430358 573530512 /nfs/dbraw/zinc/53/05/12/573530512.db2.gz QEYGWWIHXBWEDN-YFKPBYRVSA-N 1 0 168.196 0.383 10 10 ACCERO C[C@@H]([NH3+])Cc1cc(O)[nH]c(=O)c1 238430688 573536424 /nfs/dbraw/zinc/53/64/24/573536424.db2.gz QEYGWWIHXBWEDN-RXMQYKEDSA-N 1 0 168.196 0.383 10 10 ACCERO [NH3+][C@@H]1COc2cc(O)c(O)c(O)c21 713785896 572940293 /nfs/dbraw/zinc/94/02/93/572940293.db2.gz WDKBKGJBJQPLJN-GSVOUGTGSA-N 1 0 183.163 0.196 10 10 ACCERO Nc1ccc(O)c([C@@H]([NH3+])CCO)c1 104573329 573027358 /nfs/dbraw/zinc/02/73/58/573027358.db2.gz LINZUAHGDQMPTJ-QMMMGPOBSA-N 1 0 182.223 0.357 10 10 ACCERO Nc1ccc(O)c([C@H]2COCC[NH2+]2)c1 104684899 573183385 /nfs/dbraw/zinc/18/33/85/573183385.db2.gz GSBSQFWLKNUYHI-SECBINFHSA-N 1 0 194.234 0.635 10 10 ACCERO COC[C@H]([NH3+])c1cc(N)ccc1O 104669987 573161524 /nfs/dbraw/zinc/16/15/24/573161524.db2.gz XBRVTIORIWMJLZ-QMMMGPOBSA-N 1 0 182.223 0.621 10 10 ACCERO C[NH2+]C[C@@H](O)c1cc(O)c(O)c(O)c1 238302835 573195686 /nfs/dbraw/zinc/19/56/86/573195686.db2.gz JKVKJHOYZCSIOK-MRVPVSSYSA-N 1 0 199.206 0.056 10 10 ACCERO C[NH2+][C@H](C)Cc1ccn(C)c(=O)c1 257959390 573195872 /nfs/dbraw/zinc/19/58/72/573195872.db2.gz XGVOWHIGUPVBEP-MRVPVSSYSA-N 1 0 180.251 0.536 10 10 ACCERO OC[C@@H]1C[NH2+][C@@H]1c1ccccc1O 257972067 573211706 /nfs/dbraw/zinc/21/17/06/573211706.db2.gz YTKXCLZUAKPEEL-XVKPBYJWSA-N 1 0 179.219 0.645 10 10 ACCERO C[NH2+]CCc1ccn(C)c(=O)c1 258490345 573289637 /nfs/dbraw/zinc/28/96/37/573289637.db2.gz KACLRXQIJJQTJP-UHFFFAOYSA-N 1 0 166.224 0.147 10 10 ACCERO COC[C@@H]([NH3+])c1c(O)cc(O)cc1O 238375602 573381698 /nfs/dbraw/zinc/38/16/98/573381698.db2.gz FQZUJXQFVDSMRG-ZCFIWIBFSA-N 1 0 199.206 0.450 10 10 ACCERO C[C@@]1(c2ccccc2O)C[C@@H](O)C[NH2+]1 259097073 573409031 /nfs/dbraw/zinc/40/90/31/573409031.db2.gz YPZWDWFXRVSKGV-KCJUWKMLSA-N 1 0 193.246 0.962 10 10 ACCERO C[C@@]1(c2ccccc2O)C[C@H](O)C[NH2+]1 259097124 573410626 /nfs/dbraw/zinc/41/06/26/573410626.db2.gz YPZWDWFXRVSKGV-KWQFWETISA-N 1 0 193.246 0.962 10 10 ACCERO CC(C)N1C(N)=[NH+]C[C@H]1CN=[N+]=[N-] 86473136 573453382 /nfs/dbraw/zinc/45/33/82/573453382.db2.gz HHHPVJDAARRKBC-LURJTMIESA-N 1 0 182.231 0.704 10 10 ACCERO CO[C@H]1COc2cccc(O)c2[C@H]1[NH3+] 238402023 573458781 /nfs/dbraw/zinc/45/87/81/573458781.db2.gz KAKZXGITILKCEM-WPRPVWTQSA-N 1 0 195.218 0.799 10 10 ACCERO C[N+]1=C[C@H](O)c2cc(O)c(O)cc21 137705279 573460293 /nfs/dbraw/zinc/46/02/93/573460293.db2.gz SQGALJXRAIKYRO-VIFPVBQESA-O 1 0 180.183 0.489 10 10 ACCERO C[NH2+][C@@H](CO)c1cc(F)ccc1O 211790673 573460327 /nfs/dbraw/zinc/46/03/27/573460327.db2.gz YOJKEEWDWPDXKY-QMMMGPOBSA-N 1 0 185.198 0.784 10 10 ACCERO CO[C@H]1COc2cccc(O)c2[C@@H]1[NH3+] 238402003 573460355 /nfs/dbraw/zinc/46/03/55/573460355.db2.gz KAKZXGITILKCEM-WCBMZHEXSA-N 1 0 195.218 0.799 10 10 ACCERO C[NH2+][C@@H](CO)c1ccc(C)cc1O 211790502 573461326 /nfs/dbraw/zinc/46/13/26/573461326.db2.gz XGOGXHUUTCNFKW-VIFPVBQESA-N 1 0 181.235 0.953 10 10 ACCERO [NH3+]CCc1c(F)ccc(O)c1O 258045961 573484371 /nfs/dbraw/zinc/48/43/71/573484371.db2.gz QPYSBXMIJMBAKN-UHFFFAOYSA-N 1 0 171.171 0.738 10 10 ACCERO C[C@@H]([NH3+])c1cc(N)c(O)c(O)c1 238424587 573521492 /nfs/dbraw/zinc/52/14/92/573521492.db2.gz MWOGQPHXVVOKDD-SCSAIBSYSA-N 1 0 168.196 0.700 10 10 ACCERO Cc1cc(N)c(O)c(C[NH3+])c1 82407635 573628664 /nfs/dbraw/zinc/62/86/64/573628664.db2.gz ZJKSFQHFMJVDAO-UHFFFAOYSA-N 1 0 152.197 0.742 10 10 ACCERO Cc1cc(O)cc([C@@H]([NH3+])[C@@H](C)O)c1O 238454740 573629803 /nfs/dbraw/zinc/62/98/03/573629803.db2.gz JWZIAPCWSKRDCX-MUWHJKNJSA-N 1 0 197.234 0.787 10 10 ACCERO Cc1cc(O)c([C@@H]([NH3+])[C@@H](C)O)cc1O 238454694 573630490 /nfs/dbraw/zinc/63/04/90/573630490.db2.gz BKVDMKSPIFCHFP-LDWIPMOCSA-N 1 0 197.234 0.787 10 10 ACCERO C[C@H](O)[C@@H]([NH3+])c1c(O)cccc1O 238460410 573634636 /nfs/dbraw/zinc/63/46/36/573634636.db2.gz KTSAMCQRBZBUOZ-SSDLBLMSSA-N 1 0 183.207 0.478 10 10 ACCERO C[C@H](O)[C@@H]([NH3+])c1c(O)cccc1CO 238460379 573637817 /nfs/dbraw/zinc/63/78/17/573637817.db2.gz XAVKBHRVRHAJQP-QUBYGPBYSA-N 1 0 197.234 0.265 10 10 ACCERO Cc1cc(N)c(O)c([C@H]([NH3+])[C@H](C)O)c1 238461520 573640700 /nfs/dbraw/zinc/64/07/00/573640700.db2.gz SFUWGQNYCHFRPV-IMTBSYHQSA-N 1 0 196.250 0.663 10 10 ACCERO OCC[C@@H]1[NH2+]CCc2cccc(O)c21 257839390 573643019 /nfs/dbraw/zinc/64/30/19/573643019.db2.gz LPZPGDBONPHWJT-VIFPVBQESA-N 1 0 193.246 0.961 10 10 ACCERO OCC[C@H]1[NH2+]CCc2cccc(O)c21 257839386 573643226 /nfs/dbraw/zinc/64/32/26/573643226.db2.gz LPZPGDBONPHWJT-SECBINFHSA-N 1 0 193.246 0.961 10 10 ACCERO C[NH2+]C[C@H]1Cc2cccc(O)c2CN1 257842120 573655226 /nfs/dbraw/zinc/65/52/26/573655226.db2.gz MMVXBSCAYVNOKH-SECBINFHSA-N 1 0 192.262 0.626 10 10 ACCERO Cc1cc(O)c(O)c([C@@H]([NH3+])CN)c1 238471531 573657869 /nfs/dbraw/zinc/65/78/69/573657869.db2.gz AVOPYTNUDUMBIX-ZETCQYMHSA-N 1 0 182.223 0.365 10 10 ACCERO COCCC[N+]#N 224519608 573657799 /nfs/dbraw/zinc/65/77/99/573657799.db2.gz ZSKNZBAJUNEUJA-UHFFFAOYSA-N 1 0 100.121 0.324 10 10 ACCERO Cc1cc(O)c(O)cc1[C@H](O)C[NH3+] 238471984 573658446 /nfs/dbraw/zinc/65/84/46/573658446.db2.gz AMFQXEJWJVRKMX-SECBINFHSA-N 1 0 183.207 0.398 10 10 ACCERO Cc1cc(O)c(O)c([C@H]([NH3+])CO)c1 238471632 573658782 /nfs/dbraw/zinc/65/87/82/573658782.db2.gz AFJCMEHGLNNHHM-SSDOTTSWSA-N 1 0 183.207 0.398 10 10 ACCERO Cc1cc(O)c(O)c([C@@H]([NH3+])CO)c1 238471559 573659533 /nfs/dbraw/zinc/65/95/33/573659533.db2.gz AFJCMEHGLNNHHM-ZETCQYMHSA-N 1 0 183.207 0.398 10 10 ACCERO Cc1cc(O)c(O)c([C@H]([NH3+])CN)c1 238471609 573662671 /nfs/dbraw/zinc/66/26/71/573662671.db2.gz AVOPYTNUDUMBIX-SSDOTTSWSA-N 1 0 182.223 0.365 10 10 ACCERO Cc1cc(O)c([C@@H]([NH3+])CO)cc1N 238474324 573665380 /nfs/dbraw/zinc/66/53/80/573665380.db2.gz DVKKTOVPOGOPDB-QMMMGPOBSA-N 1 0 182.223 0.275 10 10 ACCERO Cc1cc(O)cc(O)c1[C@H]([NH3+])CO 238479125 573687897 /nfs/dbraw/zinc/68/78/97/573687897.db2.gz XKTGDJZRBGYFQL-SSDOTTSWSA-N 1 0 183.207 0.398 10 10 ACCERO Cc1cc(O)cc(O)c1[C@@H]([NH3+])CO 238479086 573687382 /nfs/dbraw/zinc/68/73/82/573687382.db2.gz XKTGDJZRBGYFQL-ZETCQYMHSA-N 1 0 183.207 0.398 10 10 ACCERO Cc1cc(O)cc(O)c1[C@H]([NH3+])CCO 238479105 573687695 /nfs/dbraw/zinc/68/76/95/573687695.db2.gz WKIGJKHYRCSNNJ-MRVPVSSYSA-N 1 0 197.234 0.788 10 10 ACCERO Cc1cc(O)cc(O)c1[C@@H]([NH3+])CCO 238479065 573687722 /nfs/dbraw/zinc/68/77/22/573687722.db2.gz WKIGJKHYRCSNNJ-QMMMGPOBSA-N 1 0 197.234 0.788 10 10 ACCERO OC[C@H]1[NH2+]CCc2c1ccc(O)c2O 75793846 573696792 /nfs/dbraw/zinc/69/67/92/573696792.db2.gz UNOVSOXUKXVRRW-MRVPVSSYSA-N 1 0 195.218 0.277 10 10 ACCERO CC(=O)C(=O)[C@H]1CC[N@@H+](C)C1 259168581 573696876 /nfs/dbraw/zinc/69/68/76/573696876.db2.gz MIOUBUBEBBMEBT-ZETCQYMHSA-N 1 0 155.197 0.096 10 10 ACCERO Cc1ccc([C@@](C)([NH3+])O)c(O)c1C=O 238484017 573704293 /nfs/dbraw/zinc/70/42/93/573704293.db2.gz WIPJZEHHIMIQOY-JTQLQIEISA-N 1 0 195.218 0.637 10 10 ACCERO CN(C)c1ccc(C[NH3+])c(O)c1 108239128 573705758 /nfs/dbraw/zinc/70/57/58/573705758.db2.gz RLZMTFFDUZTLEJ-UHFFFAOYSA-N 1 0 166.224 0.917 10 10 ACCERO Cc1c(O)ccc([C@@H]([NH3+])[C@H](C)O)c1O 238492465 573713312 /nfs/dbraw/zinc/71/33/12/573713312.db2.gz INNSAUPYFZELCH-RCOVLWMOSA-N 1 0 197.234 0.787 10 10 ACCERO Cc1cc(O)cc([C@@H]([NH3+])[C@H](C)O)c1O 238489595 573736323 /nfs/dbraw/zinc/73/63/23/573736323.db2.gz JWZIAPCWSKRDCX-RCOVLWMOSA-N 1 0 197.234 0.787 10 10 ACCERO C[C@]([NH3+])(CCO)c1cc(N)ccc1O 238500786 573745317 /nfs/dbraw/zinc/74/53/17/573745317.db2.gz MWIFNQOOBQCDDM-JTQLQIEISA-N 1 0 196.250 0.531 10 10 ACCERO NC[C@]1(c2ccccc2O)CC[NH2+]1 258124536 573770274 /nfs/dbraw/zinc/77/02/74/573770274.db2.gz KCGRKHDRYOKGGQ-JTQLQIEISA-N 1 0 178.235 0.540 10 10 ACCERO CN(C[NH3+])c1ccc2c(c1)CCO2 258934039 573770372 /nfs/dbraw/zinc/77/03/72/573770372.db2.gz SEGWNLZZUXORNH-UHFFFAOYSA-N 1 0 178.235 0.974 10 10 ACCERO C[C@]([NH3+])(CO)c1cccc(O)c1O 238511853 573774600 /nfs/dbraw/zinc/77/46/00/573774600.db2.gz FJGOHAKYFPFZAR-VIFPVBQESA-N 1 0 183.207 0.264 10 10 ACCERO CN(C)c1ccc([C@H]([NH3+])CO)c(F)c1 76135986 573776606 /nfs/dbraw/zinc/77/66/06/573776606.db2.gz MOKJBLNORBNGPM-SNVBAGLBSA-N 1 0 198.241 0.884 10 10 ACCERO CN(C)c1ccc([C@@H]([NH3+])CO)cc1F 76135985 573776651 /nfs/dbraw/zinc/77/66/51/573776651.db2.gz RDSQGXMEHLYKMZ-VIFPVBQESA-N 1 0 198.241 0.884 10 10 ACCERO Cn1cc2c(cc1=O)CC[NH2+]C2 258428146 573801400 /nfs/dbraw/zinc/80/14/00/573801400.db2.gz CRUBQWQKPNIARU-UHFFFAOYSA-N 1 0 164.208 0.031 10 10 ACCERO OC[C@@]1(c2ccccc2O)CCC[NH2+]1 258132462 573802174 /nfs/dbraw/zinc/80/21/74/573802174.db2.gz MIIFBQUYEDQOGQ-LLVKDONJSA-N 1 0 193.246 0.963 10 10 ACCERO CN(C)c1ccc(O)c([C@H]([NH3+])CO)c1 258131482 573805905 /nfs/dbraw/zinc/80/59/05/573805905.db2.gz ROKDMHMFMNDIPE-SECBINFHSA-N 1 0 196.250 0.450 10 10 ACCERO COc1ccc(C)c(O)c1[C@H]([NH3+])CO 258152877 573834513 /nfs/dbraw/zinc/83/45/13/573834513.db2.gz UEUOYUORXAHKKB-SSDOTTSWSA-N 1 0 197.234 0.701 10 10 ACCERO Cc1cccc(O)c1[C@](C)([NH3+])CO 238537338 573844425 /nfs/dbraw/zinc/84/44/25/573844425.db2.gz GUZYZBWXIOMKBR-SNVBAGLBSA-N 1 0 181.235 0.867 10 10 ACCERO Cc1cccc(O)c1[C@@H]([NH3+])CN 238536092 573844617 /nfs/dbraw/zinc/84/46/17/573844617.db2.gz SQWJDCBITKBQQV-ZETCQYMHSA-N 1 0 166.224 0.659 10 10 ACCERO Cc1cccc(O)c1[C@@H]([NH3+])CO 238536133 573845837 /nfs/dbraw/zinc/84/58/37/573845837.db2.gz IAWGZLAFAMURIF-ZETCQYMHSA-N 1 0 167.208 0.693 10 10 ACCERO CNC[C@@H]([NH3+])c1ccccc1O 258160414 573848916 /nfs/dbraw/zinc/84/89/16/573848916.db2.gz NMJVZTKSPQYQPL-MRVPVSSYSA-N 1 0 166.224 0.611 10 10 ACCERO C[NH2+][C@H](O)Cc1ccc(O)c(O)c1 145034346 573883733 /nfs/dbraw/zinc/88/37/33/573883733.db2.gz WFFYXJLIRDZQSN-SECBINFHSA-N 1 0 183.207 0.178 10 10 ACCERO [NH3+]Cc1ccc2c(c1)N1CCN2CC1 259227765 573896043 /nfs/dbraw/zinc/89/60/43/573896043.db2.gz BGRDHKMIFRIPMH-UHFFFAOYSA-N 1 0 189.262 0.785 10 10 ACCERO Oc1ccccc1C[NH2+]C1COC1 76603131 573896188 /nfs/dbraw/zinc/89/61/88/573896188.db2.gz IYAGPHMBXNEGFZ-UHFFFAOYSA-N 1 0 179.219 0.881 10 10 ACCERO Oc1ccccc1[C@H]1C[C@H](O)C[NH2+]1 257900503 573922408 /nfs/dbraw/zinc/92/24/08/573922408.db2.gz OWAONXUGRNKVFJ-IONNQARKSA-N 1 0 179.219 0.788 10 10 ACCERO Oc1ccccc1[C@@H]1C[C@H](O)C[NH2+]1 257900498 573923514 /nfs/dbraw/zinc/92/35/14/573923514.db2.gz OWAONXUGRNKVFJ-CBAPKCEASA-N 1 0 179.219 0.788 10 10 ACCERO Oc1ccccc1[C@@H]1C[C@@H](O)C[NH2+]1 257900495 573923890 /nfs/dbraw/zinc/92/38/90/573923890.db2.gz OWAONXUGRNKVFJ-APPZFPTMSA-N 1 0 179.219 0.788 10 10 ACCERO OCC[C@@H]1C[NH2+]Cc2c(O)cccc21 257909501 573953314 /nfs/dbraw/zinc/95/33/14/573953314.db2.gz ZZKCSLJLYKSKAI-MRVPVSSYSA-N 1 0 193.246 0.961 10 10 ACCERO [NH3+][C@H](CO)c1ccc(O)c(O)c1F 258196553 573986626 /nfs/dbraw/zinc/98/66/26/573986626.db2.gz XZMYNSKBFDNJCJ-RXMQYKEDSA-N 1 0 187.170 0.229 10 10 ACCERO C[C@]([NH3+])(CO)c1cccc(N)c1O 104451897 573985955 /nfs/dbraw/zinc/98/59/55/573985955.db2.gz CRYXHDOWAXNALM-VIFPVBQESA-N 1 0 182.223 0.141 10 10 ACCERO Oc1cc([C@@H]2CC[NH2+]2)cc(O)c1O 104458534 573987235 /nfs/dbraw/zinc/98/72/35/573987235.db2.gz RWHQNCAIJLLLJM-LURJTMIESA-N 1 0 181.191 0.838 10 10 ACCERO [NH3+][C@@H](CO)c1ccc(O)c(O)c1F 258196556 573987487 /nfs/dbraw/zinc/98/74/87/573987487.db2.gz XZMYNSKBFDNJCJ-YFKPBYRVSA-N 1 0 187.170 0.229 10 10 ACCERO [NH3+][C@@H](CO)c1c(F)ccc(O)c1O 258196629 573990129 /nfs/dbraw/zinc/99/01/29/573990129.db2.gz YAKHSRGDLVQOFV-YFKPBYRVSA-N 1 0 187.170 0.229 10 10 ACCERO C[N@H+](CCO)Cc1ccc(O)cc1O 127910784 573993901 /nfs/dbraw/zinc/99/39/01/573993901.db2.gz WAPQCNZBDMPLGW-UHFFFAOYSA-N 1 0 197.234 0.522 10 10 ACCERO Cc1cc(O)c([C@@H]([NH3+])[C@H](C)O)c(O)c1 104487390 574004775 /nfs/dbraw/zinc/00/47/75/574004775.db2.gz LIAAWAHUZULOQT-WKEGUHRASA-N 1 0 197.234 0.787 10 10 ACCERO CC(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1 74245155 574004857 /nfs/dbraw/zinc/00/48/57/574004857.db2.gz ACFJHIUMDCXDBE-QMMMGPOBSA-N 1 0 195.218 0.557 10 10 ACCERO Cc1cc(O)c([C@H]([NH3+])[C@@H](C)O)c(O)c1 104487371 574006874 /nfs/dbraw/zinc/00/68/74/574006874.db2.gz LIAAWAHUZULOQT-LHLIQPBNSA-N 1 0 197.234 0.787 10 10 ACCERO Cc1cc(O)c([C@H]([NH3+])CCO)c(O)c1 104492105 574011492 /nfs/dbraw/zinc/01/14/92/574011492.db2.gz QQMADVHUVOBEDO-SSDOTTSWSA-N 1 0 197.234 0.788 10 10 ACCERO [NH3+][C@@H]1CCOc2c1cc(O)c(O)c2O 104501676 574016548 /nfs/dbraw/zinc/01/65/48/574016548.db2.gz JQESWYZNDROTKI-RXMQYKEDSA-N 1 0 197.190 0.586 10 10 ACCERO COC[C@H]([NH3+])c1cc(O)c(O)c(O)c1 104504914 574020256 /nfs/dbraw/zinc/02/02/56/574020256.db2.gz KRAHGHGDNUQMML-LURJTMIESA-N 1 0 199.206 0.450 10 10 ACCERO C[C@@H]([NH3+])c1cc(C[NH3+])ccc1O 104515038 574022231 /nfs/dbraw/zinc/02/22/31/574022231.db2.gz AXNYISWUVDMKJR-ZCFIWIBFSA-N 1 0 166.224 0.871 10 10 ACCERO C[NH2+][C@H](CO)c1ccc(O)c(O)c1 104519319 574025001 /nfs/dbraw/zinc/02/50/01/574025001.db2.gz JSFUKWSGBPHKGM-SSDOTTSWSA-N 1 0 183.207 0.351 10 10 ACCERO C[NH2+][C@H](CO)c1cc(O)c(O)cc1O 104521388 574025262 /nfs/dbraw/zinc/02/52/62/574025262.db2.gz TWKXXGKXSZJCME-ZCFIWIBFSA-N 1 0 199.206 0.056 10 10 ACCERO [NH3+][C@H]1Cc2cccc(O)c21 258466951 574027668 /nfs/dbraw/zinc/02/76/68/574027668.db2.gz HSYWYPSOVMIFTM-LURJTMIESA-N 1 0 135.166 0.948 10 10 ACCERO [NH3+][C@@H]1Cc2cccc(O)c21 258466958 574028414 /nfs/dbraw/zinc/02/84/14/574028414.db2.gz HSYWYPSOVMIFTM-ZCFIWIBFSA-N 1 0 135.166 0.948 10 10 ACCERO [NH3+]CCc1ccc(O)c(O)c1O 3650255 560189278 /nfs/dbraw/zinc/18/92/78/560189278.db2.gz WYYIHCWISNZQQY-UHFFFAOYSA-N 1 0 169.180 0.305 10 10 in-vitro ACCERO Oc1ccccc1C[NH2+][C@H]1CNOC1 703326644 673981901 /nfs/dbraw/zinc/98/19/01/673981901.db2.gz YMPVZXGUYCKYRN-VIFPVBQESA-N 1 0 194.234 0.385 10 10 ACCERO Oc1ccccc1C[NH2+][C@@H]1CNOC1 703326642 673981924 /nfs/dbraw/zinc/98/19/24/673981924.db2.gz YMPVZXGUYCKYRN-SECBINFHSA-N 1 0 194.234 0.385 10 10 ACCERO C[N@H+](CCO)Cc1ccc(O)c(O)c1 204944063 1169314911 /nfs/dbraw/zinc/31/49/11/1169314911.db2.gz NXEOTCHQXMHARC-UHFFFAOYSA-N 1 0 197.234 0.522 10 10 ACCERO C[NH2+]CC(=O)c1ccc(C)c(O)c1O 213831197 571675050 /nfs/dbraw/zinc/67/50/50/571675050.db2.gz BSOZDRJILKSJOY-UHFFFAOYSA-N 1 0 195.218 0.808 10 10 ACCERO Cc1ccc([C@H]([NH3+])CCO)c(O)c1O 214020077 571703228 /nfs/dbraw/zinc/70/32/28/571703228.db2.gz WZIWCIFZSJAYLH-MRVPVSSYSA-N 1 0 197.234 0.788 10 10 ACCERO Cc1ccc([C@@H]([NH3+])CCO)c(O)c1O 214020131 571703709 /nfs/dbraw/zinc/70/37/09/571703709.db2.gz WZIWCIFZSJAYLH-QMMMGPOBSA-N 1 0 197.234 0.788 10 10 ACCERO Cc1ccc([C@@H](O)[C@H](C)[NH3+])c(O)c1O 214019866 571703820 /nfs/dbraw/zinc/70/38/20/571703820.db2.gz KTUWHHIJGICSND-RCOVLWMOSA-N 1 0 197.234 0.787 10 10 ACCERO COc1c(C)ccc([C@@H]([NH3+])CO)c1O 214020559 571704016 /nfs/dbraw/zinc/70/40/16/571704016.db2.gz SGNUDTZADHODMI-QMMMGPOBSA-N 1 0 197.234 0.701 10 10 ACCERO COc1c(C)ccc([C@H]([NH3+])CO)c1O 214020502 571704897 /nfs/dbraw/zinc/70/48/97/571704897.db2.gz SGNUDTZADHODMI-MRVPVSSYSA-N 1 0 197.234 0.701 10 10 ACCERO Cc1ccc([C@H](O)[C@@H](C)[NH3+])c(O)c1O 214019704 571704875 /nfs/dbraw/zinc/70/48/75/571704875.db2.gz KTUWHHIJGICSND-HZGVNTEJSA-N 1 0 197.234 0.787 10 10 ACCERO C[NH2+]C[C@@H](O)c1ccc(C)c(O)c1O 214020211 571704827 /nfs/dbraw/zinc/70/48/27/571704827.db2.gz PIXUNLISMXKXKH-MRVPVSSYSA-N 1 0 197.234 0.659 10 10 ACCERO CCC[N+]#N 725383004 571717272 /nfs/dbraw/zinc/71/72/72/571717272.db2.gz KKSOFSYIZOYJIP-UHFFFAOYSA-N 1 0 71.103 0.706 10 10 ACCERO N=[N+]=CC(=O)C1CC1 725401663 571723705 /nfs/dbraw/zinc/72/37/05/571723705.db2.gz MXZLDIUXEDNWQT-UHFFFAOYSA-N 1 0 111.124 0.275 10 10 ACCERO CCOC(=O)C(CC)=[N+]=N 725399232 571725705 /nfs/dbraw/zinc/72/57/05/571725705.db2.gz ALVRHFBCEILQLQ-UHFFFAOYSA-N 1 0 143.166 0.640 10 10 ACCERO CCOC(=O)C(=[N+]=N)C(=O)CC 725409196 571728335 /nfs/dbraw/zinc/72/83/35/571728335.db2.gz LMMJPIWKJJBGJM-UHFFFAOYSA-N 1 0 171.176 0.209 10 10 ACCERO C[NH2+]CC[C@@H](O)c1ccc(O)c(O)c1 13539976 571744363 /nfs/dbraw/zinc/74/43/63/571744363.db2.gz JOQNETLDVXJCRI-MRVPVSSYSA-N 1 0 197.234 0.741 10 10 ACCERO C[NH2+]CC[C@H](O)c1ccc(O)c(O)c1 13539977 571744429 /nfs/dbraw/zinc/74/44/29/571744429.db2.gz JOQNETLDVXJCRI-QMMMGPOBSA-N 1 0 197.234 0.741 10 10 ACCERO Cc1cc([C@@H]([NH3+])CO)c(O)cc1O 214327842 571749104 /nfs/dbraw/zinc/74/91/04/571749104.db2.gz GFLOIRJMQGCIJS-ZETCQYMHSA-N 1 0 183.207 0.398 10 10 ACCERO CC(C)C[C@@H]([NH3+])C([O-])=C[N+]#N 25667776 571755067 /nfs/dbraw/zinc/75/50/67/571755067.db2.gz UWZOXCCPTMOHGD-ZCFIWIBFSA-N 1 0 155.201 0.230 10 10 ACCERO OCC1=CC[NH2+][C@@H]1c1ccccc1O 205091966 571754398 /nfs/dbraw/zinc/75/43/98/571754398.db2.gz NVTZMDRWPVHIAJ-NSHDSACASA-N 1 0 191.230 0.955 10 10 ACCERO OCC1=CC[NH2+][C@H]1c1ccccc1O 205091982 571756056 /nfs/dbraw/zinc/75/60/56/571756056.db2.gz NVTZMDRWPVHIAJ-LLVKDONJSA-N 1 0 191.230 0.955 10 10 ACCERO CC(C)C[C@H]([NH3+])C([O-])=C[N+]#N 25667782 571756155 /nfs/dbraw/zinc/75/61/55/571756155.db2.gz UWZOXCCPTMOHGD-LURJTMIESA-N 1 0 155.201 0.230 10 10 ACCERO Oc1cc2c(c(O)c1O)C[NH2+]CC2 14724820 571757005 /nfs/dbraw/zinc/75/70/05/571757005.db2.gz SJALEVNDOROIRB-UHFFFAOYSA-N 1 0 181.191 0.449 10 10 ACCERO Cc1ccc(O)c(C[NH2+]CC(N)=O)c1 70954458 571774043 /nfs/dbraw/zinc/77/40/43/571774043.db2.gz FSUVRXHCAXGEGQ-UHFFFAOYSA-N 1 0 194.234 0.276 10 10 ACCERO Cc1c(CC[NH3+])ccc(O)c1O 1846539 571788043 /nfs/dbraw/zinc/78/80/43/571788043.db2.gz NSEVRAZZUOXAHQ-UHFFFAOYSA-N 1 0 167.208 0.907 10 10 ACCERO O=[N+]([O-])[n+]1ccccc1 2169783 571798113 /nfs/dbraw/zinc/79/81/13/571798113.db2.gz RYWVMBMBFIBLMY-UHFFFAOYSA-N 1 0 125.107 0.014 10 10 ACCERO CN(C)c1ccc([C@@H]([NH3+])C(N)=O)cc1 37941159 571815014 /nfs/dbraw/zinc/81/50/14/571815014.db2.gz IIVNZDDMPUSZLK-SECBINFHSA-N 1 0 193.250 0.238 10 10 ACCERO [NH3+]CCc1cc(O)cc(O)c1O 3652786 571817280 /nfs/dbraw/zinc/81/72/80/571817280.db2.gz VSVPPZRSQLMEMS-UHFFFAOYSA-N 1 0 169.180 0.305 10 10 ACCERO CN(C)c1ccc([C@H]([NH3+])C(N)=O)cc1 37941158 571818155 /nfs/dbraw/zinc/81/81/55/571818155.db2.gz IIVNZDDMPUSZLK-VIFPVBQESA-N 1 0 193.250 0.238 10 10 ACCERO C[N+]1=C[C@@H](O)c2cc(O)c(O)cc21 3645580 571818281 /nfs/dbraw/zinc/81/82/81/571818281.db2.gz SQGALJXRAIKYRO-SECBINFHSA-O 1 0 180.183 0.489 10 10 ACCERO CN(C)c1ccc([C@H](N)C[NH3+])cc1 35677140 571828420 /nfs/dbraw/zinc/82/84/20/571828420.db2.gz PUQVBKUUUKZDNX-SNVBAGLBSA-N 1 0 179.267 0.711 10 10 ACCERO CN(C)c1ccc([C@@H](N)C[NH3+])cc1 35677141 571829297 /nfs/dbraw/zinc/82/92/97/571829297.db2.gz PUQVBKUUUKZDNX-JTQLQIEISA-N 1 0 179.267 0.711 10 10 ACCERO CN(C)c1ccc([C@@](C)([NH3+])CO)cc1 38124413 571834232 /nfs/dbraw/zinc/83/42/32/571834232.db2.gz LYKRPGBPQMGSFN-NSHDSACASA-N 1 0 194.278 0.919 10 10 ACCERO N#[N+]Cc1nc(Cl)nc(Cl)n1 5178401 571835383 /nfs/dbraw/zinc/83/53/83/571835383.db2.gz FQOCLPVKIAIIMR-UHFFFAOYSA-N 1 0 189.993 0.827 10 10 ACCERO CN(C)c1ccc([C@](C)([NH3+])CO)cc1 38124412 571835403 /nfs/dbraw/zinc/83/54/03/571835403.db2.gz LYKRPGBPQMGSFN-LLVKDONJSA-N 1 0 194.278 0.919 10 10 ACCERO CCN[N+](C)=O 5761980 571848254 /nfs/dbraw/zinc/84/82/54/571848254.db2.gz JPBFRFFNPXMVOJ-PLNGDYQASA-N 1 0 88.110 0.599 10 10 ACCERO C[NH2+]CCc1cccc(O)c1O 5996387 571856809 /nfs/dbraw/zinc/85/68/09/571856809.db2.gz AVZJKCKRVAWBOX-UHFFFAOYSA-N 1 0 167.208 0.860 10 10 ACCERO Oc1ccc2c(c1O)CC[NH2+]C2 38582891 571858494 /nfs/dbraw/zinc/85/84/94/571858494.db2.gz AWULYLRHDWRMNB-UHFFFAOYSA-N 1 0 165.192 0.744 10 10 ACCERO CC(C)(C)S(=O)(=O)C[N+]#N 38885647 571859093 /nfs/dbraw/zinc/85/90/93/571859093.db2.gz VOWQVSBUEPKWCR-UHFFFAOYSA-N 1 0 162.214 0.458 10 10 ACCERO N#[N+]CS(=O)(=O)Cc1ccccc1 38885645 571860778 /nfs/dbraw/zinc/86/07/78/571860778.db2.gz FONISQCLDPCMQU-UHFFFAOYSA-N 1 0 196.231 0.860 10 10 ACCERO Nc1ccc(N2C[C@@H]3C[C@H](C2)[NH2+]3)cc1 214573947 571872126 /nfs/dbraw/zinc/87/21/26/571872126.db2.gz GDHNGBMBLGBLTO-AOOOYVTPSA-N 1 0 189.262 0.819 10 10 ACCERO Cc1cc(C[NH3+])cc(O)c1O 39059484 571877008 /nfs/dbraw/zinc/87/70/08/571877008.db2.gz UINYPCNSRDBOKQ-UHFFFAOYSA-N 1 0 153.181 0.865 10 10 ACCERO C=C=CC[NH2+]COCC=S 139116965 571893173 /nfs/dbraw/zinc/89/31/73/571893173.db2.gz DWHWUFWIBLPIQY-UHFFFAOYSA-N 1 0 157.238 0.891 10 10 ACCERO [NH3+]Cc1cc([N+](=O)[O-])cc(C[NH3+])c1[O-] 687727476 571894895 /nfs/dbraw/zinc/89/48/95/571894895.db2.gz LQEOVORFFBYGQI-UHFFFAOYSA-N 1 0 197.194 0.218 10 10 ACCERO Oc1cccc(C2=[NH+]CCN2)c1O 39133020 571901084 /nfs/dbraw/zinc/90/10/84/571901084.db2.gz KEUHABWVVGQEQY-UHFFFAOYSA-N 1 0 178.191 0.448 10 10 ACCERO N#[N+]C(C(N)=O)c1ccccc1 39135642 571904356 /nfs/dbraw/zinc/90/43/56/571904356.db2.gz NQLJERHNWNAHHK-UHFFFAOYSA-N 1 0 161.164 0.191 10 10 ACCERO CON[N+](=O)c1ccc(N)cc1 687728730 571904462 /nfs/dbraw/zinc/90/44/62/571904462.db2.gz MGALRKRAKPIXSL-UHFFFAOYSA-N 1 0 168.176 0.745 10 10 ACCERO NC(=[NH2+])Nc1ccc(O)c(O)c1 39191366 571907929 /nfs/dbraw/zinc/90/79/29/571907929.db2.gz AIGIYOZYDUOEIB-UHFFFAOYSA-N 1 0 167.168 0.403 10 10 ACCERO [NH3+][C@H]1CCc2c(ccc(O)c2O)C1=O 39212982 571910476 /nfs/dbraw/zinc/91/04/76/571910476.db2.gz RRGKSTVSQAKEHY-ZETCQYMHSA-N 1 0 193.202 0.554 10 10 ACCERO COC(=O)[n+]1ccccc1 39317272 571922933 /nfs/dbraw/zinc/92/29/33/571922933.db2.gz UCYLFCPCNJCAOJ-UHFFFAOYSA-N 1 0 138.146 0.589 10 10 ACCERO [NH3+]CCCSCc1c[nH]cn1 39133113 571942065 /nfs/dbraw/zinc/94/20/65/571942065.db2.gz JZVCYBBCFWYOKU-UHFFFAOYSA-N 1 0 171.269 0.992 10 10 ACCERO C[C@H]([NH3+])c1cc(O)c(O)cc1O 140508663 571949651 /nfs/dbraw/zinc/94/96/51/571949651.db2.gz FFTOJFYINDCLFG-BYPYZUCNSA-N 1 0 169.180 0.823 10 10 ACCERO C[C@H]1[NH2+]C[C@@H](O)c2cc(O)c(O)cc21 31502795 571951618 /nfs/dbraw/zinc/95/16/18/571951618.db2.gz WJKTWCQUWWUWJC-GPXNAGAYSA-N 1 0 195.218 0.795 10 10 ACCERO Oc1ccc(C[C@@H]2C[NH+]=CN2)cc1O 40466736 571956474 /nfs/dbraw/zinc/95/64/74/571956474.db2.gz WFGOTNOOHFMZFV-MRVPVSSYSA-N 1 0 192.218 0.640 10 10 ACCERO COC(=O)[C@@H](N)c1cc(O)ccc1O 40771738 571960146 /nfs/dbraw/zinc/96/01/46/571960146.db2.gz PQTIIODNECGPIB-QMMMGPOBSA-N 1 0 197.190 0.271 10 10 ACCERO CCN[N+](=O)CC 32150082 571967319 /nfs/dbraw/zinc/96/73/19/571967319.db2.gz SZOHWYCBDJPVGO-WAYWQWQTSA-N 1 0 102.137 0.989 10 10 ACCERO [NH3+]CCc1c(F)cc(O)c(O)c1F 32209385 571971763 /nfs/dbraw/zinc/97/17/63/571971763.db2.gz POHULUVQXHPDSG-UHFFFAOYSA-N 1 0 189.161 0.877 10 10 ACCERO Cn1ccc2ncc([C@@H](O)C[NH3+])cc21 214640267 571975372 /nfs/dbraw/zinc/97/53/72/571975372.db2.gz CDJCQOGCADKJJK-JTQLQIEISA-N 1 0 191.234 0.565 10 10 ACCERO Cn1ccc2ncc([C@H](O)C[NH3+])cc21 214640211 571977020 /nfs/dbraw/zinc/97/70/20/571977020.db2.gz CDJCQOGCADKJJK-SNVBAGLBSA-N 1 0 191.234 0.565 10 10 ACCERO CCN(CCO)c1ccc(C[NH3+])cc1 34654559 572006530 /nfs/dbraw/zinc/00/65/30/572006530.db2.gz ZPIBVTRJPWWDCO-UHFFFAOYSA-N 1 0 194.278 0.964 10 10 ACCERO CN(CCO)c1ccc(C[NH3+])cc1 34653937 572007158 /nfs/dbraw/zinc/00/71/58/572007158.db2.gz ONQOWNCGGVVTQN-UHFFFAOYSA-N 1 0 180.251 0.574 10 10 ACCERO C[C@H](O)C[NH2+]Cc1ccc(O)c(O)c1 35112461 572013628 /nfs/dbraw/zinc/01/36/28/572013628.db2.gz SPQGPMOLJNVYDO-ZETCQYMHSA-N 1 0 197.234 0.568 10 10 ACCERO Oc1cc2c(cc1O)[C@H](O)C[NH2+]C2 33506618 572017336 /nfs/dbraw/zinc/01/73/36/572017336.db2.gz RNIMUEXSLJYHIE-SECBINFHSA-N 1 0 181.191 0.234 10 10 in-man ACCERO C[C@H](O)C[NH2+]Cc1ccc(O)cc1O 35602067 572023474 /nfs/dbraw/zinc/02/34/74/572023474.db2.gz YSZSANNBTKCWEH-ZETCQYMHSA-N 1 0 197.234 0.568 10 10 ACCERO C[C@H](CO)[NH2+]Cc1ccc(O)cc1O 35603489 572023934 /nfs/dbraw/zinc/02/39/34/572023934.db2.gz BNYJAIXYWXNVNH-SSDOTTSWSA-N 1 0 197.234 0.568 10 10 ACCERO C[C@H](CO)[NH2+]Cc1ccc(O)c(O)c1 35603582 572025298 /nfs/dbraw/zinc/02/52/98/572025298.db2.gz MWSATPMECPICIQ-SSDOTTSWSA-N 1 0 197.234 0.568 10 10 ACCERO C[C@H](Cc1ccc(N)cc1)[NH2+]CCO 71428641 572038105 /nfs/dbraw/zinc/03/81/05/572038105.db2.gz KUSZCFCAGMKBPU-SECBINFHSA-N 1 0 194.278 0.782 10 10 ACCERO C[C@@H](Cc1ccc(N)cc1)[NH2+]CCO 71428640 572039175 /nfs/dbraw/zinc/03/91/75/572039175.db2.gz KUSZCFCAGMKBPU-VIFPVBQESA-N 1 0 194.278 0.782 10 10 ACCERO C[C@H]([NH3+])Cc1ccc(O)c(O)c1O 33861550 572039240 /nfs/dbraw/zinc/03/92/40/572039240.db2.gz QJCIMIKEJDFSCS-YFKPBYRVSA-N 1 0 183.207 0.693 10 10 ACCERO [NH3+]C[C@H]1OC(=O)c2c1ccc(O)c2O 33875200 572043260 /nfs/dbraw/zinc/04/32/60/572043260.db2.gz RGWSWZYAXVZYJT-ZCFIWIBFSA-N 1 0 195.174 0.268 10 10 ACCERO [NH3+]C[C@@H]1OC(=O)c2c1ccc(O)c2O 33875199 572043473 /nfs/dbraw/zinc/04/34/73/572043473.db2.gz RGWSWZYAXVZYJT-LURJTMIESA-N 1 0 195.174 0.268 10 10 ACCERO CNC(=O)C[NH2+]Cc1ccccc1O 37224869 572109709 /nfs/dbraw/zinc/10/97/09/572109709.db2.gz SHNCVKQDLAVLHT-UHFFFAOYSA-N 1 0 194.234 0.228 10 10 ACCERO C[C@H]([NH2+]CCN)c1c(O)cccc1O 113603810 572114172 /nfs/dbraw/zinc/11/41/72/572114172.db2.gz CEWRJAKDTIJMRQ-ZETCQYMHSA-N 1 0 196.250 0.707 10 10 ACCERO C[C@@H]([NH2+]CCN)c1c(O)cccc1O 113603807 572115198 /nfs/dbraw/zinc/11/51/98/572115198.db2.gz CEWRJAKDTIJMRQ-SSDOTTSWSA-N 1 0 196.250 0.707 10 10 ACCERO C[N@@H+]1CCC(=S)[C@@H](C(N)=S)C1 67730186 572117754 /nfs/dbraw/zinc/11/77/54/572117754.db2.gz BAYNZLKTOCISHH-YFKPBYRVSA-N 1 0 188.321 0.594 10 10 ACCERO C[N@@H+]1CCC(=S)[C@H](C(N)=S)C1 67730183 572118544 /nfs/dbraw/zinc/11/85/44/572118544.db2.gz BAYNZLKTOCISHH-RXMQYKEDSA-N 1 0 188.321 0.594 10 10 ACCERO C[C@H]([NH2+]CCN)c1ccc(O)cc1O 37712402 572174709 /nfs/dbraw/zinc/17/47/09/572174709.db2.gz WCMLGODEQXDLDR-ZETCQYMHSA-N 1 0 196.250 0.707 10 10 ACCERO COc1ccc(O)c(CNCC[NH3+])c1 37712703 572177960 /nfs/dbraw/zinc/17/79/60/572177960.db2.gz KEEIQJPHLLXBIQ-UHFFFAOYSA-N 1 0 196.250 0.449 10 10 ACCERO CN(CCCO)c1ccc(C[NH3+])cc1 43444089 572181106 /nfs/dbraw/zinc/18/11/06/572181106.db2.gz BNEOVPHTDYDNBJ-UHFFFAOYSA-N 1 0 194.278 0.964 10 10 ACCERO CN(C)c1ccc2c(c1)[C@H](O)C[NH2+]C2 36155610 572194921 /nfs/dbraw/zinc/19/49/21/572194921.db2.gz JURWCMCBCJXVGZ-LLVKDONJSA-N 1 0 192.262 0.889 10 10 ACCERO CN(C)c1ccc2c(c1)[C@@H](O)C[NH2+]C2 36155614 572195866 /nfs/dbraw/zinc/19/58/66/572195866.db2.gz JURWCMCBCJXVGZ-NSHDSACASA-N 1 0 192.262 0.889 10 10 ACCERO C[C@@](O)(C[NH3+])c1ccc(O)c(O)c1 78205995 572200883 /nfs/dbraw/zinc/20/08/83/572200883.db2.gz XPJCJBZNTQSXJR-SECBINFHSA-N 1 0 183.207 0.264 10 10 ACCERO C[C@](O)(C[NH3+])c1ccc(O)c(O)c1 78205996 572200982 /nfs/dbraw/zinc/20/09/82/572200982.db2.gz XPJCJBZNTQSXJR-VIFPVBQESA-N 1 0 183.207 0.264 10 10 ACCERO C[NH2+][C@@H](C(N)=O)c1cc(F)ccc1O 234415050 572209880 /nfs/dbraw/zinc/20/98/80/572209880.db2.gz JSPXKZFGITYARV-MRVPVSSYSA-N 1 0 198.197 0.277 10 10 ACCERO CN(CC[NH3+])c1ccc2c(c1)OCO2 20239791 572211535 /nfs/dbraw/zinc/21/15/35/572211535.db2.gz LHDILXBRTVNOAF-UHFFFAOYSA-N 1 0 194.234 0.810 10 10 ACCERO OCC[NH2+]Cc1ccc(O)cc1O 20597111 572229246 /nfs/dbraw/zinc/22/92/46/572229246.db2.gz LLKXJJYKXVTPAP-UHFFFAOYSA-N 1 0 183.207 0.180 10 10 ACCERO C[N@H+](CCO)Cc1cc(N)ccc1O 37899170 572231778 /nfs/dbraw/zinc/23/17/78/572231778.db2.gz QWVZVHQPKXSJQI-UHFFFAOYSA-N 1 0 196.250 0.399 10 10 ACCERO [NH3+][C@H](CCO)c1c(O)cccc1CO 238669859 572357049 /nfs/dbraw/zinc/35/70/49/572357049.db2.gz VUPNGXRXRADMDI-MRVPVSSYSA-N 1 0 197.234 0.267 10 10 ACCERO [NH3+][C@@H](CCO)c1cc(O)c(O)cc1O 44232774 572372923 /nfs/dbraw/zinc/37/29/23/572372923.db2.gz IDVGZOGPROHKBW-LURJTMIESA-N 1 0 199.206 0.186 10 10 ACCERO Cc1ccc(O)c([C@@H]([NH3+])CC(N)=O)c1 44253038 572375641 /nfs/dbraw/zinc/37/56/41/572375641.db2.gz NAWHOVMRXTZVAX-QMMMGPOBSA-N 1 0 194.234 0.576 10 10 ACCERO Cc1ccc([C@@H]([NH3+])CC(N)=O)c(O)c1 44253069 572376153 /nfs/dbraw/zinc/37/61/53/572376153.db2.gz KRJJNCRQQVJZNH-QMMMGPOBSA-N 1 0 194.234 0.576 10 10 ACCERO Cc1ccc([C@H]([NH3+])CC(N)=O)c(O)c1 44253066 572376390 /nfs/dbraw/zinc/37/63/90/572376390.db2.gz KRJJNCRQQVJZNH-MRVPVSSYSA-N 1 0 194.234 0.576 10 10 ACCERO Cc1cccc([C@H]([NH3+])CC(N)=O)c1O 44252786 572376532 /nfs/dbraw/zinc/37/65/32/572376532.db2.gz ZXZLFYSLVZJYHT-MRVPVSSYSA-N 1 0 194.234 0.576 10 10 ACCERO Cc1ccc(O)c([C@H]([NH3+])CC(N)=O)c1 44253035 572378243 /nfs/dbraw/zinc/37/82/43/572378243.db2.gz NAWHOVMRXTZVAX-MRVPVSSYSA-N 1 0 194.234 0.576 10 10 ACCERO Cc1cccc([C@@H]([NH3+])CC(N)=O)c1O 44252789 572378690 /nfs/dbraw/zinc/37/86/90/572378690.db2.gz ZXZLFYSLVZJYHT-QMMMGPOBSA-N 1 0 194.234 0.576 10 10 ACCERO Cn1c(CC[NH3+])ccc1-c1cn[nH]c1 76634538 572433138 /nfs/dbraw/zinc/43/31/38/572433138.db2.gz RPQMRKSIOLAYCM-UHFFFAOYSA-N 1 0 190.250 0.916 10 10 ACCERO [NH3+]CC1(c2ccc(O)c(O)c2)COC1 76636342 572440171 /nfs/dbraw/zinc/44/01/71/572440171.db2.gz ZSUWCZLRBRNCCQ-UHFFFAOYSA-N 1 0 195.218 0.325 10 10 ACCERO C[NH2+]C[C@H](O)c1cccc(O)c1O 117196541 572449241 /nfs/dbraw/zinc/44/92/41/572449241.db2.gz NHQPOEZWIXQWMM-QMMMGPOBSA-N 1 0 183.207 0.351 10 10 ACCERO CC[NH2+]C[C@@]1(OC)C=C[C@@H](OC)O1 238258124 572467507 /nfs/dbraw/zinc/46/75/07/572467507.db2.gz RFFJKZFXLSGULH-DTWKUNHWSA-N 1 0 187.239 0.498 10 10 ACCERO [NH3+][C@@H](CCO)Cc1ccc(O)c(O)c1 74240297 572469478 /nfs/dbraw/zinc/46/94/78/572469478.db2.gz PJTMSMUSEGRVOQ-QMMMGPOBSA-N 1 0 197.234 0.350 10 10 ACCERO [NH3+][C@H](CCO)Cc1ccc(O)c(O)c1 74240295 572469971 /nfs/dbraw/zinc/46/99/71/572469971.db2.gz PJTMSMUSEGRVOQ-MRVPVSSYSA-N 1 0 197.234 0.350 10 10 ACCERO CC[NH2+]C[C@@]1(OC)C=C[C@H](OC)O1 238258110 572470901 /nfs/dbraw/zinc/47/09/01/572470901.db2.gz RFFJKZFXLSGULH-RKDXNWHRSA-N 1 0 187.239 0.498 10 10 ACCERO COC(=O)C[C@@H]([NH3+])c1ccccc1O 74245213 572471522 /nfs/dbraw/zinc/47/15/22/572471522.db2.gz AZOZVIOCYUYFKX-MRVPVSSYSA-N 1 0 195.218 0.955 10 10 ACCERO COC(=O)C[C@H]([NH3+])c1ccccc1O 74245211 572473854 /nfs/dbraw/zinc/47/38/54/572473854.db2.gz AZOZVIOCYUYFKX-QMMMGPOBSA-N 1 0 195.218 0.955 10 10 ACCERO CN1CCc2cccc(O)c2[C@H]1C[NH3+] 74269021 572519718 /nfs/dbraw/zinc/51/97/18/572519718.db2.gz VFVMIVZHJLWFGW-SECBINFHSA-N 1 0 192.262 0.880 10 10 ACCERO CN1CCc2cccc(O)c2[C@@H]1C[NH3+] 74269017 572519252 /nfs/dbraw/zinc/51/92/52/572519252.db2.gz VFVMIVZHJLWFGW-VIFPVBQESA-N 1 0 192.262 0.880 10 10 ACCERO Cn1c(C[NH3+])ccc1-c1ccncn1 74277174 572540357 /nfs/dbraw/zinc/54/03/57/572540357.db2.gz PIMSFIQLUYFDSV-UHFFFAOYSA-N 1 0 188.234 0.941 10 10 ACCERO Cn1c(C[NH3+])ccc1-c1cncnc1 74277163 572541825 /nfs/dbraw/zinc/54/18/25/572541825.db2.gz MIZQOYMOQIDQCJ-UHFFFAOYSA-N 1 0 188.234 0.941 10 10 ACCERO [NH3+][C@H]1CNc2scc(O)c2[C@@H]1O 74280459 572545148 /nfs/dbraw/zinc/54/51/48/572545148.db2.gz FQDIXZIXANYOCX-BBIVZNJYSA-N 1 0 186.236 0.240 10 10 ACCERO [NH3+][C@@H]1CNc2scc(O)c2[C@@H]1O 74280461 572545225 /nfs/dbraw/zinc/54/52/25/572545225.db2.gz FQDIXZIXANYOCX-AWFVSMACSA-N 1 0 186.236 0.240 10 10 ACCERO [NH3+][C@@H]1CNc2scc(O)c2[C@H]1O 74280458 572545853 /nfs/dbraw/zinc/54/58/53/572545853.db2.gz FQDIXZIXANYOCX-CVYQJGLWSA-N 1 0 186.236 0.240 10 10 ACCERO [NH3+][C@H]1CCc2ccc(O)c(O)c2C1 714024058 572549173 /nfs/dbraw/zinc/54/91/73/572549173.db2.gz OKAHEDMPIHJEFY-ZETCQYMHSA-N 1 0 179.219 0.914 10 10 ACCERO C[NH2+][C@@H](CO)c1c(O)cccc1CO 238356185 572601979 /nfs/dbraw/zinc/60/19/79/572601979.db2.gz BVBADYZXCJJPLI-QMMMGPOBSA-N 1 0 197.234 0.137 10 10 ACCERO C[NH2+][C@H](CO)c1c(O)cccc1CO 238357927 572607578 /nfs/dbraw/zinc/60/75/78/572607578.db2.gz BVBADYZXCJJPLI-MRVPVSSYSA-N 1 0 197.234 0.137 10 10 ACCERO Cc1c(F)ccc([C@@H]([NH3+])CO)c1O 72197539 572610320 /nfs/dbraw/zinc/61/03/20/572610320.db2.gz YRHAHRSAVMZECN-QMMMGPOBSA-N 1 0 185.198 0.832 10 10 ACCERO Cc1cc(C=O)c(O)c([C@H]([NH3+])CO)c1 72197719 572609522 /nfs/dbraw/zinc/60/95/22/572609522.db2.gz VWFANJAWVORTHU-SECBINFHSA-N 1 0 195.218 0.505 10 10 ACCERO Cc1cc(O)c([C@H]([NH3+])CO)c(O)c1 72197486 572609691 /nfs/dbraw/zinc/60/96/91/572609691.db2.gz SBDWFAQFTVSGHI-ZCFIWIBFSA-N 1 0 183.207 0.398 10 10 ACCERO CCc1ccc(O)c([C@@H]([NH3+])CO)c1 72197445 572609834 /nfs/dbraw/zinc/60/98/34/572609834.db2.gz ASHHJEALWWLMJA-VIFPVBQESA-N 1 0 181.235 0.947 10 10 ACCERO Cc1cc(O)c([C@@H]([NH3+])CO)cc1F 72197533 572609939 /nfs/dbraw/zinc/60/99/39/572609939.db2.gz HVRWRNSESRLKEV-QMMMGPOBSA-N 1 0 185.198 0.832 10 10 ACCERO CCOc1ccc(O)c([C@H]([NH3+])CO)c1 72197816 572610414 /nfs/dbraw/zinc/61/04/14/572610414.db2.gz XBWZRJWWEZJADZ-SECBINFHSA-N 1 0 197.234 0.783 10 10 ACCERO Cc1cc(N)c(O)c([C@@H]([NH3+])CO)c1 72197471 572610435 /nfs/dbraw/zinc/61/04/35/572610435.db2.gz SMGNQVYFIZQLFJ-QMMMGPOBSA-N 1 0 182.223 0.275 10 10 ACCERO Cc1cc(O)c([C@H]([NH3+])CO)cc1F 72197532 572610451 /nfs/dbraw/zinc/61/04/51/572610451.db2.gz HVRWRNSESRLKEV-MRVPVSSYSA-N 1 0 185.198 0.832 10 10 ACCERO COCc1ccc(O)c([C@H]([NH3+])CO)c1 72197820 572610574 /nfs/dbraw/zinc/61/05/74/572610574.db2.gz LXCMDOZTGQZXJN-SECBINFHSA-N 1 0 197.234 0.531 10 10 ACCERO CCOc1ccc(O)c([C@@H]([NH3+])CO)c1 72197817 572611517 /nfs/dbraw/zinc/61/15/17/572611517.db2.gz XBWZRJWWEZJADZ-VIFPVBQESA-N 1 0 197.234 0.783 10 10 ACCERO Cc1cc(C=O)c(O)c([C@@H]([NH3+])CO)c1 72197720 572611708 /nfs/dbraw/zinc/61/17/08/572611708.db2.gz VWFANJAWVORTHU-VIFPVBQESA-N 1 0 195.218 0.505 10 10 ACCERO CCc1ccc(O)c([C@H]([NH3+])CO)c1 72197444 572612162 /nfs/dbraw/zinc/61/21/62/572612162.db2.gz ASHHJEALWWLMJA-SECBINFHSA-N 1 0 181.235 0.947 10 10 ACCERO Cc1cc(O)c([C@@H]([NH3+])CO)c(O)c1 72197487 572612255 /nfs/dbraw/zinc/61/22/55/572612255.db2.gz SBDWFAQFTVSGHI-LURJTMIESA-N 1 0 183.207 0.398 10 10 ACCERO COCc1ccc(O)c([C@@H]([NH3+])CO)c1 72197821 572612529 /nfs/dbraw/zinc/61/25/29/572612529.db2.gz LXCMDOZTGQZXJN-VIFPVBQESA-N 1 0 197.234 0.531 10 10 ACCERO CCOc1ccc([C@H]([NH3+])CO)c(O)c1 72197830 572612763 /nfs/dbraw/zinc/61/27/63/572612763.db2.gz IMRNYTXZSHWDHO-SECBINFHSA-N 1 0 197.234 0.783 10 10 ACCERO C[NH2+][C@H](CO)c1c(O)cccc1OC 238357972 572615101 /nfs/dbraw/zinc/61/51/01/572615101.db2.gz CLKLRQRYQIOENZ-SSDOTTSWSA-N 1 0 197.234 0.654 10 10 ACCERO C[NH2+]CC(=O)c1ccsc1N 74310915 572625514 /nfs/dbraw/zinc/62/55/14/572625514.db2.gz BJYQZACWWYKAOA-UHFFFAOYSA-N 1 0 170.237 0.732 10 10 ACCERO COP(=O)(C=C(O)C[N+]#N)OC 115602778 572627713 /nfs/dbraw/zinc/62/77/13/572627713.db2.gz DIRAYIWBMHPFDA-UHFFFAOYSA-N 1 0 192.111 0.342 10 10 ACCERO Cc1cc(C=O)c(O)c([C@H]([NH3+])CN)c1 72200391 572636940 /nfs/dbraw/zinc/63/69/40/572636940.db2.gz FMIRNCVBDAJGDJ-SECBINFHSA-N 1 0 194.234 0.472 10 10 ACCERO Cc1ccc([C@@H]([NH3+])CN)c(O)c1C 72200154 572636619 /nfs/dbraw/zinc/63/66/19/572636619.db2.gz NRRARDSOEJSMDM-VIFPVBQESA-N 1 0 180.251 0.968 10 10 ACCERO Cc1cc(O)c([C@H]([NH3+])CN)cc1F 72200217 572636709 /nfs/dbraw/zinc/63/67/09/572636709.db2.gz NXFURDJMYDQHSJ-MRVPVSSYSA-N 1 0 184.214 0.798 10 10 ACCERO CCc1ccc(O)c([C@@H]([NH3+])CN)c1 72200148 572636870 /nfs/dbraw/zinc/63/68/70/572636870.db2.gz ADXCTJWCZPJAQV-VIFPVBQESA-N 1 0 180.251 0.913 10 10 ACCERO Cc1ccc([C@H]([NH3+])CN)c(O)c1C 72200153 572636955 /nfs/dbraw/zinc/63/69/55/572636955.db2.gz NRRARDSOEJSMDM-SECBINFHSA-N 1 0 180.251 0.968 10 10 ACCERO COC[C@@H]([NH3+])c1c(O)cccc1CO 238375626 572636978 /nfs/dbraw/zinc/63/69/78/572636978.db2.gz MSZSCIHZPQGVTO-MRVPVSSYSA-N 1 0 197.234 0.531 10 10 ACCERO Cc1cc(C)c(O)c([C@H]([NH3+])CN)c1 72200157 572637014 /nfs/dbraw/zinc/63/70/14/572637014.db2.gz ZSAVWVDDYWPSRB-SECBINFHSA-N 1 0 180.251 0.968 10 10 ACCERO Cc1cc(O)c([C@@H]([NH3+])CN)cc1C 72200146 572637061 /nfs/dbraw/zinc/63/70/61/572637061.db2.gz IKDLIPLTWQJTOS-VIFPVBQESA-N 1 0 180.251 0.968 10 10 ACCERO Cc1cc(O)c([C@H]([NH3+])CN)cc1C 72200145 572637394 /nfs/dbraw/zinc/63/73/94/572637394.db2.gz IKDLIPLTWQJTOS-SECBINFHSA-N 1 0 180.251 0.968 10 10 ACCERO Cc1cc(N)c(O)c([C@@H]([NH3+])CN)c1 72200170 572637595 /nfs/dbraw/zinc/63/75/95/572637595.db2.gz UFNLFKQSAMWNAE-QMMMGPOBSA-N 1 0 181.239 0.241 10 10 ACCERO CCc1ccc(O)c([C@H]([NH3+])CN)c1 72200147 572637675 /nfs/dbraw/zinc/63/76/75/572637675.db2.gz ADXCTJWCZPJAQV-SECBINFHSA-N 1 0 180.251 0.913 10 10 ACCERO Cc1cc(C=O)c(O)c([C@@H]([NH3+])CN)c1 72200392 572637690 /nfs/dbraw/zinc/63/76/90/572637690.db2.gz FMIRNCVBDAJGDJ-VIFPVBQESA-N 1 0 194.234 0.472 10 10 ACCERO Cc1cc(O)c([C@@H]([NH3+])CN)c(O)c1 72200184 572637784 /nfs/dbraw/zinc/63/77/84/572637784.db2.gz HIEGNLQUWLUZPZ-LURJTMIESA-N 1 0 182.223 0.365 10 10 ACCERO Cc1c(F)ccc([C@@H]([NH3+])CN)c1O 72200224 572637945 /nfs/dbraw/zinc/63/79/45/572637945.db2.gz XCXSMAUHUTUTKZ-QMMMGPOBSA-N 1 0 184.214 0.798 10 10 ACCERO Cc1ccc(C)c([C@H]([NH3+])CN)c1O 72200151 572638121 /nfs/dbraw/zinc/63/81/21/572638121.db2.gz GEWWOKIVKBXTOX-MRVPVSSYSA-N 1 0 180.251 0.968 10 10 ACCERO Cc1cc(C)c([C@H]([NH3+])CN)c(O)c1 72200149 572638377 /nfs/dbraw/zinc/63/83/77/572638377.db2.gz OXWBDMQTIZZCSS-MRVPVSSYSA-N 1 0 180.251 0.968 10 10 ACCERO Cc1cc(C)c(O)c([C@@H]([NH3+])CN)c1 72200158 572639291 /nfs/dbraw/zinc/63/92/91/572639291.db2.gz ZSAVWVDDYWPSRB-VIFPVBQESA-N 1 0 180.251 0.968 10 10 ACCERO Cc1cc(O)c([C@@H]([NH3+])CN)cc1F 72200218 572639056 /nfs/dbraw/zinc/63/90/56/572639056.db2.gz NXFURDJMYDQHSJ-QMMMGPOBSA-N 1 0 184.214 0.798 10 10 ACCERO Cc1c(F)ccc([C@H]([NH3+])CN)c1O 72200223 572639280 /nfs/dbraw/zinc/63/92/80/572639280.db2.gz XCXSMAUHUTUTKZ-MRVPVSSYSA-N 1 0 184.214 0.798 10 10 ACCERO Cc1ccc(C)c([C@@H]([NH3+])CN)c1O 72200152 572639469 /nfs/dbraw/zinc/63/94/69/572639469.db2.gz GEWWOKIVKBXTOX-QMMMGPOBSA-N 1 0 180.251 0.968 10 10 ACCERO Cc1cc(N)c(O)c([C@H]([NH3+])CN)c1 72200169 572639678 /nfs/dbraw/zinc/63/96/78/572639678.db2.gz UFNLFKQSAMWNAE-MRVPVSSYSA-N 1 0 181.239 0.241 10 10 ACCERO Cc1cc(C)c([C@@H]([NH3+])CN)c(O)c1 72200150 572639767 /nfs/dbraw/zinc/63/97/67/572639767.db2.gz OXWBDMQTIZZCSS-QMMMGPOBSA-N 1 0 180.251 0.968 10 10 ACCERO [NH3+]Cc1nc2c([nH]1)CSCC2 74331096 572658033 /nfs/dbraw/zinc/65/80/33/572658033.db2.gz PQNAARAUVJPYIC-UHFFFAOYSA-N 1 0 169.253 0.658 10 10 ACCERO Nc1ccc(O)c2c1CC[C@@]2([NH3+])CO 713741377 572729488 /nfs/dbraw/zinc/72/94/88/572729488.db2.gz DPYFQZHBWOHYFB-SNVBAGLBSA-N 1 0 194.234 0.067 10 10 ACCERO Nc1ccc(O)c2c1CC[C@]2([NH3+])CO 713741374 572731109 /nfs/dbraw/zinc/73/11/09/572731109.db2.gz DPYFQZHBWOHYFB-JTQLQIEISA-N 1 0 194.234 0.067 10 10 ACCERO [N-]=[N+]=NCC[NH2+][C@@H](CN=[N+]=[N-])C(N)=O 85622415 572775589 /nfs/dbraw/zinc/77/55/89/572775589.db2.gz VKCSCJQGAYYBLY-BYPYZUCNSA-N 1 0 198.190 0.051 10 10 ACCERO [N-]=[N+]=NCC[NH2+][C@H](CN=[N+]=[N-])C(N)=O 85622417 572776741 /nfs/dbraw/zinc/77/67/41/572776741.db2.gz VKCSCJQGAYYBLY-SCSAIBSYSA-N 1 0 198.190 0.051 10 10 ACCERO C[C@](O)(CO)[C@H]([NH3+])c1ccccc1O 713750392 572782802 /nfs/dbraw/zinc/78/28/02/572782802.db2.gz VKTBBWXZTOJPJK-ZJUUUORDSA-N 1 0 197.234 0.135 10 10 ACCERO Nc1cc(O)c2c(c1)CC[C@]2([NH3+])CO 713753539 572784646 /nfs/dbraw/zinc/78/46/46/572784646.db2.gz NBQPKOPUDVHHBT-JTQLQIEISA-N 1 0 194.234 0.067 10 10 ACCERO Nc1cc(O)c2c(c1)CC[C@@]2([NH3+])CO 713753541 572784713 /nfs/dbraw/zinc/78/47/13/572784713.db2.gz NBQPKOPUDVHHBT-SNVBAGLBSA-N 1 0 194.234 0.067 10 10 ACCERO Nc1ccc(CC[NH2+]CCCO)cc1 71428832 572789110 /nfs/dbraw/zinc/78/91/10/572789110.db2.gz LUDBOOQZTHBHMV-UHFFFAOYSA-N 1 0 194.278 0.783 10 10 ACCERO [NH3+][C@@H](CCO)c1c(O)cccc1CO 238556079 572805539 /nfs/dbraw/zinc/80/55/39/572805539.db2.gz VUPNGXRXRADMDI-QMMMGPOBSA-N 1 0 197.234 0.267 10 10 ACCERO [NH3+][C@@]1(CO)CCc2cc(O)c(O)cc21 713758718 572806457 /nfs/dbraw/zinc/80/64/57/572806457.db2.gz AKRBBDHMDDWUOC-SNVBAGLBSA-N 1 0 195.218 0.190 10 10 ACCERO [NH3+][C@]1(CO)CCc2cc(O)c(O)cc21 713758711 572806684 /nfs/dbraw/zinc/80/66/84/572806684.db2.gz AKRBBDHMDDWUOC-JTQLQIEISA-N 1 0 195.218 0.190 10 10 ACCERO [NH3+][C@H]1CC(=O)c2c1ccc(O)c2O 713758733 572806879 /nfs/dbraw/zinc/80/68/79/572806879.db2.gz ANGLBYBFDHWMGO-YFKPBYRVSA-N 1 0 179.175 0.684 10 10 ACCERO [NH3+][C@@H]1CC(=O)c2c1ccc(O)c2O 713758729 572806893 /nfs/dbraw/zinc/80/68/93/572806893.db2.gz ANGLBYBFDHWMGO-RXMQYKEDSA-N 1 0 179.175 0.684 10 10 ACCERO Cn1cccc1-c1n[nH]nc1CC[NH3+] 75119516 572817944 /nfs/dbraw/zinc/81/79/44/572817944.db2.gz RYIOVGSVWKHIKY-UHFFFAOYSA-N 1 0 191.238 0.311 10 10 ACCERO [NH3+][C@@]1(CO)CCc2c(O)ccc(O)c21 713763217 572831393 /nfs/dbraw/zinc/83/13/93/572831393.db2.gz SXXVTJFOSWWPIZ-SNVBAGLBSA-N 1 0 195.218 0.190 10 10 ACCERO [NH3+][C@@]1(CO)CCc2ccc(O)c(O)c21 713762646 572832934 /nfs/dbraw/zinc/83/29/34/572832934.db2.gz LMDOCROUZCIPAI-SNVBAGLBSA-N 1 0 195.218 0.190 10 10 ACCERO COc1ccc2c(c1O)[C@@H]([NH3+])CC2=O 713764604 572833473 /nfs/dbraw/zinc/83/34/73/572833473.db2.gz VYOXIKYXTVXBFA-LURJTMIESA-N 1 0 193.202 0.987 10 10 ACCERO COc1ccc2c(c1O)[C@H]([NH3+])CC2=O 713764606 572835471 /nfs/dbraw/zinc/83/54/71/572835471.db2.gz VYOXIKYXTVXBFA-ZCFIWIBFSA-N 1 0 193.202 0.987 10 10 ACCERO CC(=O)C(=O)C[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]12 299899230 572845400 /nfs/dbraw/zinc/84/54/00/572845400.db2.gz XZOYUWGJWBGMAH-AEJSXWLSSA-N 1 0 195.262 0.923 10 10 ACCERO CC(=O)C(=O)C[C@@H]1[NH2+]C[C@H]2CCC[C@H]21 299899231 572847126 /nfs/dbraw/zinc/84/71/26/572847126.db2.gz XZOYUWGJWBGMAH-BBBLOLIVSA-N 1 0 195.262 0.923 10 10 ACCERO NCC[NH2+]CCc1ccc(N)cc1 238588453 572851597 /nfs/dbraw/zinc/85/15/97/572851597.db2.gz GMLOHAURRJBPSZ-UHFFFAOYSA-N 1 0 179.267 0.360 10 10 ACCERO N#[N+]C=C([O-])[C@H]([NH3+])Cc1ccccc1 238597208 572858650 /nfs/dbraw/zinc/85/86/50/572858650.db2.gz VEXJGNHWUIYYOY-SECBINFHSA-N 1 0 189.218 0.426 10 10 ACCERO [NH3+][C@@H]1CC(=O)c2ccc(O)c(O)c21 713770773 572861498 /nfs/dbraw/zinc/86/14/98/572861498.db2.gz CCXXTSROUZVQDP-RXMQYKEDSA-N 1 0 179.175 0.684 10 10 ACCERO [NH3+][C@H]1CC(=O)c2ccc(O)c(O)c21 713770784 572862276 /nfs/dbraw/zinc/86/22/76/572862276.db2.gz CCXXTSROUZVQDP-YFKPBYRVSA-N 1 0 179.175 0.684 10 10 ACCERO N#[N+]C=C([O-])[C@@H]([NH3+])Cc1ccccc1 238613201 572869579 /nfs/dbraw/zinc/86/95/79/572869579.db2.gz VEXJGNHWUIYYOY-VIFPVBQESA-N 1 0 189.218 0.426 10 10 ACCERO C[C@]([NH3+])(CO)Cc1ccc(O)c(O)c1 75599744 572879771 /nfs/dbraw/zinc/87/97/71/572879771.db2.gz IAXPQXJWSGHDRP-SNVBAGLBSA-N 1 0 197.234 0.350 10 10 ACCERO Nc1cc(O)c2c(c1)C(=O)C[C@H]2[NH3+] 713773771 572900444 /nfs/dbraw/zinc/90/04/44/572900444.db2.gz JUCIROGAAUODAC-ZCFIWIBFSA-N 1 0 178.191 0.561 10 10 ACCERO Nc1cc(O)c2c(c1)C(=O)C[C@@H]2[NH3+] 713773769 572900481 /nfs/dbraw/zinc/90/04/81/572900481.db2.gz JUCIROGAAUODAC-LURJTMIESA-N 1 0 178.191 0.561 10 10 ACCERO Nc1ccc(-n2ccnc2C[NH3+])cc1 75844864 572904720 /nfs/dbraw/zinc/90/47/20/572904720.db2.gz QZUHCFTYGVHODW-UHFFFAOYSA-N 1 0 188.234 0.913 10 10 ACCERO Cc1cc(N(C)CCO)ccc1C[NH3+] 50582688 572910199 /nfs/dbraw/zinc/91/01/99/572910199.db2.gz QCIIIKZXHYBQHS-UHFFFAOYSA-N 1 0 194.278 0.882 10 10 ACCERO S=C1CCC[NH2+]C1 72231421 572916654 /nfs/dbraw/zinc/91/66/54/572916654.db2.gz DABJPQCPSPPDPV-UHFFFAOYSA-N 1 0 115.201 0.740 10 10 ACCERO [NH3+][C@H]1COc2cc(O)c(O)c(O)c21 713785903 572940885 /nfs/dbraw/zinc/94/08/85/572940885.db2.gz WDKBKGJBJQPLJN-VKHMYHEASA-N 1 0 183.163 0.196 10 10 ACCERO CCCN1C(N)=[NH+]C[C@@H]1CN=[N+]=[N-] 86459797 572941048 /nfs/dbraw/zinc/94/10/48/572941048.db2.gz ZWQDNHUTLGNHQB-ZCFIWIBFSA-N 1 0 182.231 0.706 10 10 ACCERO CCCN1C(N)=[NH+]C[C@H]1CN=[N+]=[N-] 86459795 572941061 /nfs/dbraw/zinc/94/10/61/572941061.db2.gz ZWQDNHUTLGNHQB-LURJTMIESA-N 1 0 182.231 0.706 10 10 ACCERO [N-]=[N+]=NC[C@@H]1C[NH+]=C(N)N1CC1CC1 86474784 572943222 /nfs/dbraw/zinc/94/32/22/572943222.db2.gz INGJXEFPSZMXLJ-ZETCQYMHSA-N 1 0 194.242 0.706 10 10 ACCERO CC(C)CN1C(N)=[NH+]C[C@@H]1CN=[N+]=[N-] 86473867 572944283 /nfs/dbraw/zinc/94/42/83/572944283.db2.gz LTPMBXUBYMEKKO-SSDOTTSWSA-N 1 0 196.258 0.952 10 10 ACCERO CC(C)CN1C(N)=[NH+]C[C@H]1CN=[N+]=[N-] 86473866 572944795 /nfs/dbraw/zinc/94/47/95/572944795.db2.gz LTPMBXUBYMEKKO-ZETCQYMHSA-N 1 0 196.258 0.952 10 10 ACCERO Nc1ccc(C[C@H]2COCC[NH2+]2)cc1 76167137 572951340 /nfs/dbraw/zinc/95/13/40/572951340.db2.gz FWGRPKSYFDXSNB-NSHDSACASA-N 1 0 192.262 0.800 10 10 ACCERO [NH3+][C@@]1(CO)CCc2c1ccc(O)c2O 713795501 572955549 /nfs/dbraw/zinc/95/55/49/572955549.db2.gz OQNVCMRUMCTMKS-SNVBAGLBSA-N 1 0 195.218 0.190 10 10 ACCERO [NH3+][C@]1(CO)CCc2c1ccc(O)c2O 713795499 572956604 /nfs/dbraw/zinc/95/66/04/572956604.db2.gz OQNVCMRUMCTMKS-JTQLQIEISA-N 1 0 195.218 0.190 10 10 ACCERO Cc1ccc([C@@H]([NH3+])[C@@H](O)CO)c(O)c1 713798242 572961941 /nfs/dbraw/zinc/96/19/41/572961941.db2.gz YFNOFNSZUOXMRH-VHSXEESVSA-N 1 0 197.234 0.054 10 10 ACCERO Cc1ccc([C@H]([NH3+])[C@H](O)CO)c(O)c1 713798243 572962043 /nfs/dbraw/zinc/96/20/43/572962043.db2.gz YFNOFNSZUOXMRH-ZJUUUORDSA-N 1 0 197.234 0.054 10 10 ACCERO Cc1ccc([C@H]([NH3+])[C@@H](O)CO)c(O)c1 713798241 572962916 /nfs/dbraw/zinc/96/29/16/572962916.db2.gz YFNOFNSZUOXMRH-UWVGGRQHSA-N 1 0 197.234 0.054 10 10 ACCERO Cc1c([C@H](O)C[NH3+])ccc(O)c1O 59700092 572978710 /nfs/dbraw/zinc/97/87/10/572978710.db2.gz FGPATGBMBIBGIA-MRVPVSSYSA-N 1 0 183.207 0.398 10 10 ACCERO C[NH2+][C@H](CO)c1cc(C)ccc1O 104524615 572994351 /nfs/dbraw/zinc/99/43/51/572994351.db2.gz RYVCBZJAULQSLM-SECBINFHSA-N 1 0 181.235 0.953 10 10 ACCERO C[NH2+][C@H](CO)c1c([O-])cccc1F 104525096 572995143 /nfs/dbraw/zinc/99/51/43/572995143.db2.gz UOVZVEZRALCVLU-SSDOTTSWSA-N 1 0 185.198 0.784 10 10 ACCERO [NH3+][C@H](O)c1ccccc1O 104560591 573013763 /nfs/dbraw/zinc/01/37/63/573013763.db2.gz HDAAFBVCVAFESU-SSDOTTSWSA-N 1 0 139.154 0.342 10 10 ACCERO [NH3+][C@@H](O)c1ccccc1O 104560589 573013965 /nfs/dbraw/zinc/01/39/65/573013965.db2.gz HDAAFBVCVAFESU-ZETCQYMHSA-N 1 0 139.154 0.342 10 10 ACCERO Cc1c(F)ccc(O)c1[C@@H]([NH3+])CN 104575464 573025340 /nfs/dbraw/zinc/02/53/40/573025340.db2.gz LWLFKBVXEFGDIJ-ZETCQYMHSA-N 1 0 184.214 0.798 10 10 ACCERO Nc1ccc(O)c([C@H]([NH3+])CCO)c1 104573326 573026765 /nfs/dbraw/zinc/02/67/65/573026765.db2.gz LINZUAHGDQMPTJ-MRVPVSSYSA-N 1 0 182.223 0.357 10 10 ACCERO C[C@@H]([NH3+])c1cc(N)ccc1O 104580795 573034442 /nfs/dbraw/zinc/03/44/42/573034442.db2.gz MLNIZSQLVFDFMU-RXMQYKEDSA-N 1 0 152.197 0.994 10 10 ACCERO C[C@H]([NH3+])c1cc(N)ccc1O 104580792 573034777 /nfs/dbraw/zinc/03/47/77/573034777.db2.gz MLNIZSQLVFDFMU-YFKPBYRVSA-N 1 0 152.197 0.994 10 10 ACCERO COC(=O)/N=N/[C@@H](C)N 104632566 573099563 /nfs/dbraw/zinc/09/95/63/573099563.db2.gz SPNNXDNOUGTLEV-DEGVGHJYSA-N 1 0 131.135 0.510 10 10 ACCERO CC[C@](O)(C[NH3+])c1ccc(O)c(O)c1 238299225 573133791 /nfs/dbraw/zinc/13/37/91/573133791.db2.gz LRUAEDKQSVIYOM-JTQLQIEISA-N 1 0 197.234 0.654 10 10 ACCERO CCn1ccc(CC[NH2+]C)cc1=O 257951803 573133906 /nfs/dbraw/zinc/13/39/06/573133906.db2.gz WGSRWMZDMRVLJL-UHFFFAOYSA-N 1 0 180.251 0.630 10 10 ACCERO CCn1ccc(C[C@H](C)[NH3+])cc1=O 257956508 573138031 /nfs/dbraw/zinc/13/80/31/573138031.db2.gz WXYDKWJABPCFRU-QMMMGPOBSA-N 1 0 180.251 0.758 10 10 ACCERO [NH3+]C[C@H](O)c1c(F)ccc(O)c1O 257956013 573139531 /nfs/dbraw/zinc/13/95/31/573139531.db2.gz BKNIMAJKPOMTSE-LURJTMIESA-N 1 0 187.170 0.229 10 10 ACCERO Cn1ccnc1/C=C\CC[NH3+] 211571759 573139940 /nfs/dbraw/zinc/13/99/40/573139940.db2.gz GZIDIRHYVSHODO-RQOWECAXSA-N 1 0 151.213 0.782 10 10 ACCERO CCn1ccc(C[C@@H](C)[NH3+])cc1=O 257956507 573140707 /nfs/dbraw/zinc/14/07/07/573140707.db2.gz WXYDKWJABPCFRU-MRVPVSSYSA-N 1 0 180.251 0.758 10 10 ACCERO [NH3+][C@H]1COc2cc(O)c(O)cc21 104664784 573142177 /nfs/dbraw/zinc/14/21/77/573142177.db2.gz ORJZCNCIBODWKI-YFKPBYRVSA-N 1 0 167.164 0.490 10 10 ACCERO [NH3+][C@@H]1COc2cc(O)c(O)cc21 104664786 573142707 /nfs/dbraw/zinc/14/27/07/573142707.db2.gz ORJZCNCIBODWKI-RXMQYKEDSA-N 1 0 167.164 0.490 10 10 ACCERO COC[C@@H]([NH3+])c1ccc(O)c(O)c1 104663936 573142976 /nfs/dbraw/zinc/14/29/76/573142976.db2.gz IXAJZBYQMXYRIZ-SSDOTTSWSA-N 1 0 183.207 0.744 10 10 ACCERO CN(C)CC(=O)c1cc[n+](C)cc1 238290431 573143383 /nfs/dbraw/zinc/14/33/83/573143383.db2.gz DTSVCFDQCMHBHJ-UHFFFAOYSA-N 1 0 179.243 0.255 10 10 ACCERO CC(=O)[C@H]([NH3+])c1ccccc1O 104664116 573143693 /nfs/dbraw/zinc/14/36/93/573143693.db2.gz JKKDZOTVEYQUND-VIFPVBQESA-N 1 0 165.192 0.981 10 10 ACCERO COC[C@H]([NH3+])c1ccc(O)c(O)c1 104663931 573144538 /nfs/dbraw/zinc/14/45/38/573144538.db2.gz IXAJZBYQMXYRIZ-ZETCQYMHSA-N 1 0 183.207 0.744 10 10 ACCERO CC(=O)[C@@H]([NH3+])c1ccccc1O 104664122 573145067 /nfs/dbraw/zinc/14/50/67/573145067.db2.gz JKKDZOTVEYQUND-SECBINFHSA-N 1 0 165.192 0.981 10 10 ACCERO [NH3+][C@H]1COc2c1ccc(O)c2O 104664780 573145362 /nfs/dbraw/zinc/14/53/62/573145362.db2.gz OGWZMGRUKLWZOY-YFKPBYRVSA-N 1 0 167.164 0.490 10 10 ACCERO COc1ccc(N2CC([NH3+])C2)cc1 259342914 573145614 /nfs/dbraw/zinc/14/56/14/573145614.db2.gz YEEQJAMJVAITBR-UHFFFAOYSA-N 1 0 178.235 0.843 10 10 ACCERO [NH3+][C@@H]1COc2c1cc(O)c(O)c2O 104668895 573152105 /nfs/dbraw/zinc/15/21/05/573152105.db2.gz WPJSFCKEWZDPCO-SCSAIBSYSA-N 1 0 183.163 0.196 10 10 ACCERO COC[C@@H]([NH3+])c1cc(N)ccc1O 104667058 573154112 /nfs/dbraw/zinc/15/41/12/573154112.db2.gz XBRVTIORIWMJLZ-MRVPVSSYSA-N 1 0 182.223 0.621 10 10 ACCERO [NH3+][C@H]1CCc2c1cc(O)c(O)c2O 104669680 573158048 /nfs/dbraw/zinc/15/80/48/573158048.db2.gz KOVLRZJYHHJROO-LURJTMIESA-N 1 0 181.191 0.749 10 10 ACCERO [NH3+][C@@H]1CCc2c1cc(O)c(O)c2O 104669637 573158466 /nfs/dbraw/zinc/15/84/66/573158466.db2.gz KOVLRZJYHHJROO-ZCFIWIBFSA-N 1 0 181.191 0.749 10 10 ACCERO C[C@@H](O)[C@H]([NH3+])c1cc(N)ccc1O 104670953 573158776 /nfs/dbraw/zinc/15/87/76/573158776.db2.gz QFWMDMYDTSBKHC-ANLVUFKYSA-N 1 0 182.223 0.355 10 10 ACCERO CN(C(N)=[NH2+])c1ccc(O)c(O)c1 238293631 573159212 /nfs/dbraw/zinc/15/92/12/573159212.db2.gz SZZQPMKDRNYRFC-UHFFFAOYSA-N 1 0 181.195 0.427 10 10 ACCERO CC(=O)[C@H]([NH3+])c1cc(N)ccc1O 104671863 573160339 /nfs/dbraw/zinc/16/03/39/573160339.db2.gz CBPOLVJSGDNOAR-VIFPVBQESA-N 1 0 180.207 0.563 10 10 ACCERO CC(=O)[C@@H]([NH3+])c1cc(N)ccc1O 104671867 573160797 /nfs/dbraw/zinc/16/07/97/573160797.db2.gz CBPOLVJSGDNOAR-SECBINFHSA-N 1 0 180.207 0.563 10 10 ACCERO C[C@H](O)[C@H]([NH3+])c1cc(N)ccc1O 104670949 573161932 /nfs/dbraw/zinc/16/19/32/573161932.db2.gz QFWMDMYDTSBKHC-CDUCUWFYSA-N 1 0 182.223 0.355 10 10 ACCERO [NH3+][C@@H]1CCOc2c1ccc(O)c2O 104670443 573162141 /nfs/dbraw/zinc/16/21/41/573162141.db2.gz MLWBPADFLWPPLQ-ZCFIWIBFSA-N 1 0 181.191 0.880 10 10 ACCERO C[C@@H](O)[C@@H]([NH3+])c1cc(N)ccc1O 104673596 573163389 /nfs/dbraw/zinc/16/33/89/573163389.db2.gz QFWMDMYDTSBKHC-MLUIRONXSA-N 1 0 182.223 0.355 10 10 ACCERO C[C@]([NH3+])(CO)c1cc(N)ccc1O 104673606 573164668 /nfs/dbraw/zinc/16/46/68/573164668.db2.gz GZRDWMWYPXMETJ-VIFPVBQESA-N 1 0 182.223 0.141 10 10 ACCERO [NH3+][C@H]1COc2c1cc(O)c(O)c2O 104672939 573167550 /nfs/dbraw/zinc/16/75/50/573167550.db2.gz WPJSFCKEWZDPCO-BYPYZUCNSA-N 1 0 183.163 0.196 10 10 ACCERO Oc1cc([C@H]2CC[NH2+]2)cc(O)c1O 104675297 573168895 /nfs/dbraw/zinc/16/88/95/573168895.db2.gz RWHQNCAIJLLLJM-ZCFIWIBFSA-N 1 0 181.191 0.838 10 10 ACCERO CC[C@@](O)(C[NH3+])c1ccc(O)c(O)c1 238304653 573175174 /nfs/dbraw/zinc/17/51/74/573175174.db2.gz LRUAEDKQSVIYOM-SNVBAGLBSA-N 1 0 197.234 0.654 10 10 ACCERO C[C@H]([NH3+])COc1ccc(N)cc1 104680485 573179817 /nfs/dbraw/zinc/17/98/17/573179817.db2.gz MSGBUHKMSQLIPT-ZETCQYMHSA-N 1 0 166.224 0.995 10 10 ACCERO Cn1cc(Cl)c(CC[NH3+])cc1=O 257962127 573181625 /nfs/dbraw/zinc/18/16/25/573181625.db2.gz XLBSRHQIMRQKLX-UHFFFAOYSA-N 1 0 186.642 0.540 10 10 ACCERO [NH3+]C1(C2=CC(F)C(=O)NC2=O)CC1 104682964 573185201 /nfs/dbraw/zinc/18/52/01/573185201.db2.gz GDFRORUSSIXMMC-UHFFFAOYSA-N 1 0 184.170 0.580 10 10 ACCERO Oc1cccc([C@H]2C[NH2+]CCO2)c1O 257962664 573188301 /nfs/dbraw/zinc/18/83/01/573188301.db2.gz BZCSYRPVVQAYJX-SECBINFHSA-N 1 0 195.218 0.759 10 10 ACCERO C[NH2+]C[C@@H](O)c1cc(C)c(O)c(O)c1 238302752 573198148 /nfs/dbraw/zinc/19/81/48/573198148.db2.gz HZLRRWONUIHLCW-SECBINFHSA-N 1 0 197.234 0.659 10 10 ACCERO COc1cc(O)c(O)c(C[NH3+])c1F 257965017 573206205 /nfs/dbraw/zinc/20/62/05/573206205.db2.gz CEFBFUOHDOUSPG-UHFFFAOYSA-N 1 0 187.170 0.704 10 10 ACCERO Cc1cc(N)c(O)c([C@](C)([NH3+])CO)c1 211594134 573211419 /nfs/dbraw/zinc/21/14/19/573211419.db2.gz CDOAAHQXEZNWSE-SNVBAGLBSA-N 1 0 196.250 0.449 10 10 ACCERO OC[C@@H]1C[NH2+][C@H]1c1ccccc1O 257972063 573210945 /nfs/dbraw/zinc/21/09/45/573210945.db2.gz YTKXCLZUAKPEEL-OIBJUYFYSA-N 1 0 179.219 0.645 10 10 ACCERO [NH3+][C@@H](CO)c1cc(O)c(F)cc1O 257970958 573213546 /nfs/dbraw/zinc/21/35/46/573213546.db2.gz CTBQBRARWHVHJP-LURJTMIESA-N 1 0 187.170 0.229 10 10 ACCERO [NH3+][C@H](CO)c1cc(O)c(F)cc1O 257970960 573213836 /nfs/dbraw/zinc/21/38/36/573213836.db2.gz CTBQBRARWHVHJP-ZCFIWIBFSA-N 1 0 187.170 0.229 10 10 ACCERO C[NH2+]CC(=O)c1ccc(O)c(O)c1C 238322147 573230603 /nfs/dbraw/zinc/23/06/03/573230603.db2.gz FFPBDHKKHSDZDF-UHFFFAOYSA-N 1 0 195.218 0.808 10 10 ACCERO [NH3+]Cc1cc(O)c(F)cc1O 257977457 573232463 /nfs/dbraw/zinc/23/24/63/573232463.db2.gz JFRHFZMFFRUFQS-UHFFFAOYSA-N 1 0 157.144 0.696 10 10 ACCERO C[NH2+]C[C@H](O)c1cc(O)c(O)c(O)c1 238314777 573240384 /nfs/dbraw/zinc/24/03/84/573240384.db2.gz JKVKJHOYZCSIOK-QMMMGPOBSA-N 1 0 199.206 0.056 10 10 ACCERO [NH3+][C@H](CO)c1cc(O)c(O)c(F)c1 257979228 573255349 /nfs/dbraw/zinc/25/53/49/573255349.db2.gz DOCZCRCVXKQHSG-ZCFIWIBFSA-N 1 0 187.170 0.229 10 10 ACCERO CNC(=[NH2+])[C@@H](O)c1ccc(O)c(O)c1 238319042 573256586 /nfs/dbraw/zinc/25/65/86/573256586.db2.gz TXNWGVYAMFLORQ-QMMMGPOBSA-N 1 0 196.206 0.328 10 10 ACCERO [NH3+]CCC(=O)c1c(F)ccc(O)c1O 257985195 573265958 /nfs/dbraw/zinc/26/59/58/573265958.db2.gz ARXHEEIACGLOBX-UHFFFAOYSA-N 1 0 199.181 0.768 10 10 ACCERO C[NH2+]Cc1ccc(N)cc1O 238327486 573266048 /nfs/dbraw/zinc/26/60/48/573266048.db2.gz XXJZPLLRJHYNQF-UHFFFAOYSA-N 1 0 152.197 0.694 10 10 ACCERO [NH3+][C@H](CO)CSc1nccs1 82904034 573267066 /nfs/dbraw/zinc/26/70/66/573267066.db2.gz ZHMNSYITXCEMBK-RXMQYKEDSA-N 1 0 190.293 0.555 10 10 ACCERO C[NH+](C)Cc1c([O-])ccc2n[nH]nc12 238329530 573272737 /nfs/dbraw/zinc/27/27/37/573272737.db2.gz NGNWDOOHZRTISF-UHFFFAOYSA-N 1 0 192.222 0.725 10 10 ACCERO C[C@@H]([NH3+])[C@](C)(O)c1ccc(O)c(O)c1 74240290 573275735 /nfs/dbraw/zinc/27/57/35/573275735.db2.gz YJIUIEBEYUHYKL-LDWIPMOCSA-N 1 0 197.234 0.653 10 10 ACCERO C[NH+](C)Cc1ccc(O)c(O)c1O 238331839 573282198 /nfs/dbraw/zinc/28/21/98/573282198.db2.gz VIBRXFYWNYLCJS-UHFFFAOYSA-N 1 0 183.207 0.865 10 10 ACCERO CCc1cc(N)c(O)c([C@H]([NH3+])CN)c1 238332886 573282489 /nfs/dbraw/zinc/28/24/89/573282489.db2.gz IBSORQHVYLPFSI-SECBINFHSA-N 1 0 195.266 0.495 10 10 ACCERO CCc1cc(N)c(O)c([C@H]([NH3+])CO)c1 238332895 573282543 /nfs/dbraw/zinc/28/25/43/573282543.db2.gz GTXPZPVZTRLJEA-SECBINFHSA-N 1 0 196.250 0.529 10 10 ACCERO C[NH+](C)C[C@H]1CCC(=O)C1=O 238324581 573286814 /nfs/dbraw/zinc/28/68/14/573286814.db2.gz IFYDVBZNUWOVGT-ZCFIWIBFSA-N 1 0 155.197 0.096 10 10 ACCERO CNc1ccc(C[NH3+])c(O)c1 238333265 573287371 /nfs/dbraw/zinc/28/73/71/573287371.db2.gz UOZHNHJPPIVKTB-UHFFFAOYSA-N 1 0 152.197 0.893 10 10 ACCERO OCCc1ccc(O)c([C@@H]2CC[NH2+]2)c1 211637726 573293553 /nfs/dbraw/zinc/29/35/53/573293553.db2.gz JXEPAPGILQHJGS-JTQLQIEISA-N 1 0 193.246 0.961 10 10 ACCERO CCc1cc(O)c(O)c([C@@H]([NH3+])CO)c1 238335544 573300020 /nfs/dbraw/zinc/30/00/20/573300020.db2.gz ZCHUPYUALQQVLJ-QMMMGPOBSA-N 1 0 197.234 0.652 10 10 ACCERO Cn1c(C[NH3+])ccc1-c1cc[nH]n1 74307947 573316353 /nfs/dbraw/zinc/31/63/53/573316353.db2.gz FPFMDLRCEVHVDL-UHFFFAOYSA-N 1 0 176.223 0.874 10 10 ACCERO C[NH2+][C@H](CO)c1c(O)cccc1O 238357956 573332249 /nfs/dbraw/zinc/33/22/49/573332249.db2.gz IEUJVFZUDYVDQI-ZCFIWIBFSA-N 1 0 183.207 0.351 10 10 ACCERO C[NH2+][C@H](CO)c1cc(C)cc(N)c1O 238359435 573333170 /nfs/dbraw/zinc/33/31/70/573333170.db2.gz CQTDVMNQKVIOEL-SECBINFHSA-N 1 0 196.250 0.536 10 10 ACCERO C[NH2+][C@@H](CO)c1c(C)cccc1O 238354683 573335979 /nfs/dbraw/zinc/33/59/79/573335979.db2.gz JJHZXPGRXMTXKR-QMMMGPOBSA-N 1 0 181.235 0.953 10 10 ACCERO COC[C@H]([NH3+])c1cccc(O)c1O 238365172 573350993 /nfs/dbraw/zinc/35/09/93/573350993.db2.gz BETKZPZDSJUDLB-ZETCQYMHSA-N 1 0 183.207 0.744 10 10 ACCERO C[NH2+][C@@H](CO)c1ccc(N)cc1O 238368565 573360430 /nfs/dbraw/zinc/36/04/30/573360430.db2.gz BLIZQUMAPBQYNY-QMMMGPOBSA-N 1 0 182.223 0.227 10 10 ACCERO [NH3+]CC1=N[C@@H](c2ccccc2O)CO1 258313292 573366850 /nfs/dbraw/zinc/36/68/50/573366850.db2.gz TYAUJTKRUWHRKU-MRVPVSSYSA-N 1 0 192.218 0.821 10 10 ACCERO [NH3+]CC1=N[C@H](c2ccccc2O)CO1 258313296 573367197 /nfs/dbraw/zinc/36/71/97/573367197.db2.gz TYAUJTKRUWHRKU-QMMMGPOBSA-N 1 0 192.218 0.821 10 10 ACCERO C[NH2+][C@@H](CO)c1cccc(N)c1O 238371351 573372895 /nfs/dbraw/zinc/37/28/95/573372895.db2.gz JVTRZHACYVLJRL-QMMMGPOBSA-N 1 0 182.223 0.227 10 10 ACCERO COc1cc(O)c2c(c1)OC[C@H]2[NH3+] 238372767 573376824 /nfs/dbraw/zinc/37/68/24/573376824.db2.gz XQLCFPQYVRPSMN-ZCFIWIBFSA-N 1 0 181.191 0.793 10 10 ACCERO COc1cc(O)c2c(c1)OC[C@@H]2[NH3+] 238372647 573376941 /nfs/dbraw/zinc/37/69/41/573376941.db2.gz XQLCFPQYVRPSMN-LURJTMIESA-N 1 0 181.191 0.793 10 10 ACCERO COc1cc(N)c(O)c2c1CC[C@H]2[NH3+] 238375017 573384962 /nfs/dbraw/zinc/38/49/62/573384962.db2.gz FBJWCQOSIXPPFS-ZCFIWIBFSA-N 1 0 194.234 0.929 10 10 ACCERO N#[N+]CC(=O)[C@@H]1CCCOC1 259431863 573385126 /nfs/dbraw/zinc/38/51/26/573385126.db2.gz UCDQXQVMLSBKFT-ZCFIWIBFSA-N 1 0 154.169 0.283 10 10 ACCERO COC[C@@H]([NH3+])c1ccc(O)cc1O 238379727 573392022 /nfs/dbraw/zinc/39/20/22/573392022.db2.gz VAVLSWVYZIMIAL-MRVPVSSYSA-N 1 0 183.207 0.744 10 10 ACCERO CO[C@@H]1C=C[C@@](OC)([C@@H](C)[NH3+])O1 238386487 573395029 /nfs/dbraw/zinc/39/50/29/573395029.db2.gz JWONVFZVUJXXPC-CSMHCCOUSA-N 1 0 173.212 0.235 10 10 ACCERO [NH3+]C[C@H]1Cc2cccc(O)c2CN1 257810935 573401865 /nfs/dbraw/zinc/40/18/65/573401865.db2.gz ASKYBUZXOJPMCN-MRVPVSSYSA-N 1 0 178.235 0.365 10 10 ACCERO [NH3+]C[C@@H]1Cc2cccc(O)c2CN1 257810936 573404656 /nfs/dbraw/zinc/40/46/56/573404656.db2.gz ASKYBUZXOJPMCN-QMMMGPOBSA-N 1 0 178.235 0.365 10 10 ACCERO COC[C@@H]([NH3+])c1cccc(N)c1O 238380753 573408503 /nfs/dbraw/zinc/40/85/03/573408503.db2.gz VILFEMLVAQGASV-MRVPVSSYSA-N 1 0 182.223 0.621 10 10 ACCERO C[C@]1(c2ccccc2O)C[C@H](O)C[NH2+]1 259097030 573409711 /nfs/dbraw/zinc/40/97/11/573409711.db2.gz YPZWDWFXRVSKGV-GZMMTYOYSA-N 1 0 193.246 0.962 10 10 ACCERO COc1ccc(O)c2c1OC[C@H]2[NH3+] 238381564 573411024 /nfs/dbraw/zinc/41/10/24/573411024.db2.gz LVHRXIVNFXQQTO-RXMQYKEDSA-N 1 0 181.191 0.793 10 10 ACCERO C[C@]1(c2ccccc2O)C[C@@H](O)C[NH2+]1 259097171 573411120 /nfs/dbraw/zinc/41/11/20/573411120.db2.gz YPZWDWFXRVSKGV-LDYMZIIASA-N 1 0 193.246 0.962 10 10 ACCERO CO[C@@H]1C=C[C@](OC)([C@@H](C)[NH3+])O1 238381038 573413897 /nfs/dbraw/zinc/41/38/97/573413897.db2.gz JWONVFZVUJXXPC-GJMOJQLCSA-N 1 0 173.212 0.235 10 10 ACCERO Nc1ccc(C[C@@]2(O)CC[NH2+]C2)cc1 257811240 573414170 /nfs/dbraw/zinc/41/41/70/573414170.db2.gz BAGZPSMIEYLLDM-NSHDSACASA-N 1 0 192.262 0.536 10 10 ACCERO Cc1cc([C@H](O)[C@@H](C)[NH3+])cc(O)c1O 238384905 573417204 /nfs/dbraw/zinc/41/72/04/573417204.db2.gz QTOZBOUOARSBSM-LHLIQPBNSA-N 1 0 197.234 0.787 10 10 ACCERO CCc1cc([C@@H]([NH3+])CO)c(O)cc1O 214882160 573422358 /nfs/dbraw/zinc/42/23/58/573422358.db2.gz BGKUZDQJIRIEHI-QMMMGPOBSA-N 1 0 197.234 0.652 10 10 ACCERO COc1ccc(C[NH3+])c(O)c1OC 238391151 573422506 /nfs/dbraw/zinc/42/25/06/573422506.db2.gz VSZGKGJUNKWIKU-UHFFFAOYSA-N 1 0 183.207 0.868 10 10 ACCERO [NH3+]Cc1cccc(CO)c1O 258028824 573427982 /nfs/dbraw/zinc/42/79/82/573427982.db2.gz OYOAZRIVYXAVNX-UHFFFAOYSA-N 1 0 153.181 0.343 10 10 ACCERO Cn1cc2c(c(Cl)c1=O)CC[NH2+]C2 257811776 573433086 /nfs/dbraw/zinc/43/30/86/573433086.db2.gz ACZYEOPTMQXVRZ-UHFFFAOYSA-N 1 0 198.653 0.684 10 10 ACCERO Cc1cc([C@@H](O)C[NH3+])c(O)c(O)c1C 258030349 573435255 /nfs/dbraw/zinc/43/52/55/573435255.db2.gz IZWHPWJCJGOSIN-QMMMGPOBSA-N 1 0 197.234 0.707 10 10 ACCERO NC(=[NH2+])COc1ccc(N)cc1 86456384 573436030 /nfs/dbraw/zinc/43/60/30/573436030.db2.gz GFUZZFDTAPYGSR-UHFFFAOYSA-N 1 0 165.196 0.584 10 10 ACCERO COc1cccc([C@](C)([NH3+])CO)c1O 238395556 573438896 /nfs/dbraw/zinc/43/88/96/573438896.db2.gz QMBLWKCLXOTSNY-SNVBAGLBSA-N 1 0 197.234 0.567 10 10 ACCERO [NH3+]Cc1cc2c(c(F)c1O)OCCO2 258022609 573444490 /nfs/dbraw/zinc/44/44/90/573444490.db2.gz DQYNXCJVVMMBNI-UHFFFAOYSA-N 1 0 199.181 0.761 10 10 ACCERO CC(C)N1C(N)=[NH+]C[C@@H]1CN=[N+]=[N-] 86473137 573451704 /nfs/dbraw/zinc/45/17/04/573451704.db2.gz HHHPVJDAARRKBC-ZCFIWIBFSA-N 1 0 182.231 0.704 10 10 ACCERO [N-]=[N+]=NC[C@H]1C[NH+]=C(N)N1C1CC1 86472869 573452278 /nfs/dbraw/zinc/45/22/78/573452278.db2.gz DKTBRGACKDKKAV-ZCFIWIBFSA-N 1 0 180.215 0.458 10 10 ACCERO [N-]=[N+]=NC[C@@H]1C[NH+]=C(N)N1C1CC1 86472868 573454449 /nfs/dbraw/zinc/45/44/49/573454449.db2.gz DKTBRGACKDKKAV-LURJTMIESA-N 1 0 180.215 0.458 10 10 ACCERO [NH3+]CCC(=O)c1cccc(O)c1O 258032980 573459151 /nfs/dbraw/zinc/45/91/51/573459151.db2.gz PIHPUIYYVUPEQV-UHFFFAOYSA-N 1 0 181.191 0.629 10 10 ACCERO Cc1cc(O)c(O)cc1[C@@H](O)[C@@H](C)[NH3+] 238403247 573459184 /nfs/dbraw/zinc/45/91/84/573459184.db2.gz DJCGXJGTKLBYKS-LDWIPMOCSA-N 1 0 197.234 0.787 10 10 ACCERO CN1C(=CO)C(=O)[N+]2=C1SCCC2 211825103 573471334 /nfs/dbraw/zinc/47/13/34/573471334.db2.gz WRYJDZFDELWEJW-UHFFFAOYSA-O 1 0 199.255 0.363 10 10 ACCERO C[C@@H](O)[C@@H]([NH3+])c1c(O)cccc1O 238414080 573478845 /nfs/dbraw/zinc/47/88/45/573478845.db2.gz KTSAMCQRBZBUOZ-MLUIRONXSA-N 1 0 183.207 0.478 10 10 ACCERO C[C@@H](O)[C@@H]([NH3+])c1c(O)cccc1CO 238414032 573478893 /nfs/dbraw/zinc/47/88/93/573478893.db2.gz XAVKBHRVRHAJQP-LHLIQPBNSA-N 1 0 197.234 0.265 10 10 ACCERO Cc1cc(O)c(C[NH3+])cc1O 258046069 573484748 /nfs/dbraw/zinc/48/47/48/573484748.db2.gz QSAFQBLHAUSAHW-UHFFFAOYSA-N 1 0 153.181 0.865 10 10 ACCERO C[C@@H]([NH3+])c1c(O)ccc(O)c1N 238416165 573487132 /nfs/dbraw/zinc/48/71/32/573487132.db2.gz XDUBYNXHRLOSRV-SCSAIBSYSA-N 1 0 168.196 0.700 10 10 ACCERO C[C@@H]([NH3+])c1c(O)cccc1CO 238416214 573488521 /nfs/dbraw/zinc/48/85/21/573488521.db2.gz ZNNWJMRBTBYKHA-ZCFIWIBFSA-N 1 0 167.208 0.904 10 10 ACCERO C[C@@H]([NH3+])c1c(O)ccc(O)c1O 238416188 573488743 /nfs/dbraw/zinc/48/87/43/573488743.db2.gz SFLHXIGEXGTCQW-SCSAIBSYSA-N 1 0 169.180 0.823 10 10 ACCERO CO[C@@H]1C=C[C@@](OC)([C@@H]2CCC[NH2+]2)O1 238406498 573490080 /nfs/dbraw/zinc/49/00/80/573490080.db2.gz IJCPQIXAEKCTLR-GUBZILKMSA-N 1 0 199.250 0.640 10 10 ACCERO COc1cc(CO)cc([C@@H](C)[NH3+])c1O 238408502 573492761 /nfs/dbraw/zinc/49/27/61/573492761.db2.gz SRHRYGCVOAGOMK-ZCFIWIBFSA-N 1 0 197.234 0.913 10 10 ACCERO COC(=O)c1cccc(C[NH3+])c1O 258041807 573492796 /nfs/dbraw/zinc/49/27/96/573492796.db2.gz QDFSEMDHDLJJOW-UHFFFAOYSA-N 1 0 181.191 0.638 10 10 ACCERO Cc1c(O)ccc([C@H]([NH3+])[C@@H](C)O)c1O 238421728 573497134 /nfs/dbraw/zinc/49/71/34/573497134.db2.gz INNSAUPYFZELCH-HZGVNTEJSA-N 1 0 197.234 0.787 10 10 ACCERO Cc1cc(O)cc([C@H]([NH3+])[C@@H](C)O)c1O 238418336 573501720 /nfs/dbraw/zinc/50/17/20/573501720.db2.gz JWZIAPCWSKRDCX-HZGVNTEJSA-N 1 0 197.234 0.787 10 10 ACCERO C[C@H]([NH3+])c1cc(CC[NH3+])ccc1O 238417508 573502555 /nfs/dbraw/zinc/50/25/55/573502555.db2.gz RNFXLJZIMJNCGE-ZETCQYMHSA-N 1 0 180.251 0.913 10 10 ACCERO [NH3+]Cc1ccc(O)c(O)c1F 258048532 573504357 /nfs/dbraw/zinc/50/43/57/573504357.db2.gz RCJMWIMZHXZJGV-UHFFFAOYSA-N 1 0 157.144 0.696 10 10 ACCERO C[C@H]([NH3+])c1cc(N)c(O)c(O)c1 238422494 573511705 /nfs/dbraw/zinc/51/17/05/573511705.db2.gz MWOGQPHXVVOKDD-BYPYZUCNSA-N 1 0 168.196 0.700 10 10 ACCERO COc1cc([C@H](O)C[NH3+])cc(O)c1O 238426373 573528390 /nfs/dbraw/zinc/52/83/90/573528390.db2.gz COYWITOTPPDOBX-SSDOTTSWSA-N 1 0 199.206 0.099 10 10 ACCERO Cc1c([C@@H](O)C[NH3+])cc(O)c(O)c1C 258059308 573529544 /nfs/dbraw/zinc/52/95/44/573529544.db2.gz LHIPPRWYWOHCJS-VIFPVBQESA-N 1 0 197.234 0.707 10 10 ACCERO Cc1c([C@H](O)C[NH3+])cc(O)c(O)c1C 258059305 573530277 /nfs/dbraw/zinc/53/02/77/573530277.db2.gz LHIPPRWYWOHCJS-SECBINFHSA-N 1 0 197.234 0.707 10 10 ACCERO C[C@@]([NH3+])(CCO)c1cc(N)ccc1O 238430766 573535867 /nfs/dbraw/zinc/53/58/67/573535867.db2.gz MWIFNQOOBQCDDM-SNVBAGLBSA-N 1 0 196.250 0.531 10 10 ACCERO [NH3+][C@H](CO)c1c([O-])ccc(F)c1F 107349417 573541212 /nfs/dbraw/zinc/54/12/12/573541212.db2.gz DXKRLPHCMIXKAZ-RXMQYKEDSA-N 1 0 189.161 0.663 10 10 ACCERO [NH3+][C@@H](CO)c1c([O-])ccc(F)c1F 107349419 573543456 /nfs/dbraw/zinc/54/34/56/573543456.db2.gz DXKRLPHCMIXKAZ-YFKPBYRVSA-N 1 0 189.161 0.663 10 10 ACCERO C[C@@]([NH3+])(CO)c1c(O)cccc1CO 238436619 573548959 /nfs/dbraw/zinc/54/89/59/573548959.db2.gz YOCKZMZTYLKATH-SNVBAGLBSA-N 1 0 197.234 0.051 10 10 ACCERO CC(=O)C(=O)[C@@H]1CCC[N@@H+](C)C1 259112406 573557799 /nfs/dbraw/zinc/55/77/99/573557799.db2.gz IDCIKWXYWDOTOF-MRVPVSSYSA-N 1 0 169.224 0.486 10 10 ACCERO COCc1cccc(C[NH3+])c1O 258062599 573562667 /nfs/dbraw/zinc/56/26/67/573562667.db2.gz SUEFZZOSTRAVOO-UHFFFAOYSA-N 1 0 167.208 0.997 10 10 ACCERO C[C@@]([NH3+])(CO)c1ccc([S-])cc1O 238445764 573570646 /nfs/dbraw/zinc/57/06/46/573570646.db2.gz XEUUALXHPYDALR-SECBINFHSA-N 1 0 199.275 0.847 10 10 ACCERO C[C@@]([NH3+])(CCO)c1cccc(N)c1O 238433518 573571828 /nfs/dbraw/zinc/57/18/28/573571828.db2.gz LAEMVYWXTANTCU-SNVBAGLBSA-N 1 0 196.250 0.531 10 10 ACCERO Cc1ccc(O)c(CN2CC([NH3+])C2)c1 83634098 573572578 /nfs/dbraw/zinc/57/25/78/573572578.db2.gz XALAVPAXYDREJP-UHFFFAOYSA-N 1 0 192.262 0.844 10 10 ACCERO [NH3+]C1CN(Cc2ccc(O)c(O)c2)C1 83634174 573574803 /nfs/dbraw/zinc/57/48/03/573574803.db2.gz KTPCVPCRXFELHC-UHFFFAOYSA-N 1 0 194.234 0.241 10 10 ACCERO [NH3+]C1CN(Cc2ccc(O)cc2O)C1 83634552 573575802 /nfs/dbraw/zinc/57/58/02/573575802.db2.gz IEKBKLFSOQZAGH-UHFFFAOYSA-N 1 0 194.234 0.241 10 10 ACCERO CN(C)c1ccc(C2([NH3+])COC2)cc1 258812406 573589610 /nfs/dbraw/zinc/58/96/10/573589610.db2.gz XYAAXNRNXMIBEU-UHFFFAOYSA-N 1 0 192.262 0.937 10 10 ACCERO C[C@@]([NH3+])(O)c1cc(C=O)ccc1[O-] 238456775 573600326 /nfs/dbraw/zinc/60/03/26/573600326.db2.gz OAJAJRQXDLMQGV-SECBINFHSA-N 1 0 181.191 0.328 10 10 ACCERO C[C@@H](O)[C@H]([NH3+])c1ccc(N)cc1O 238457026 573600966 /nfs/dbraw/zinc/60/09/66/573600966.db2.gz BGTZDMXAERRYKX-ANLVUFKYSA-N 1 0 182.223 0.355 10 10 ACCERO C[C@@]([NH3+])(CO)c1cccc(O)c1O 238446897 573604059 /nfs/dbraw/zinc/60/40/59/573604059.db2.gz FJGOHAKYFPFZAR-SECBINFHSA-N 1 0 183.207 0.264 10 10 ACCERO [NH3+]CNCc1ccc2c(c1)CCO2 258823233 573608632 /nfs/dbraw/zinc/60/86/32/573608632.db2.gz GJEZVJQJQHBHNB-UHFFFAOYSA-N 1 0 178.235 0.627 10 10 ACCERO Cc1cc(N)cc([C@@H]([NH3+])CN)c1O 238448430 573608936 /nfs/dbraw/zinc/60/89/36/573608936.db2.gz AAPUBXDCJCQVEO-QMMMGPOBSA-N 1 0 181.239 0.241 10 10 ACCERO Cc1cc(N)cc([C@@H]([NH3+])CO)c1O 238448498 573609610 /nfs/dbraw/zinc/60/96/10/573609610.db2.gz LZJBWWJGEFNXLL-QMMMGPOBSA-N 1 0 182.223 0.275 10 10 ACCERO [NH3+][C@@H](CO)c1ccc2c(c1O)CCC2 258070156 573609357 /nfs/dbraw/zinc/60/93/57/573609357.db2.gz MCHHHTMFIBOUCK-JTQLQIEISA-N 1 0 193.246 0.873 10 10 ACCERO [N-]=[N+]=NC[C@H](C[NH3+])N=[N+]=[N-] 142745571 573610978 /nfs/dbraw/zinc/61/09/78/573610978.db2.gz RUTGQOHGKGTWTE-VKHMYHEASA-N 1 0 141.138 0.934 10 10 ACCERO Cc1cc(N)cc([C@H]([NH3+])CO)c1O 238448883 573612581 /nfs/dbraw/zinc/61/25/81/573612581.db2.gz LZJBWWJGEFNXLL-MRVPVSSYSA-N 1 0 182.223 0.275 10 10 ACCERO [NH3+][C@H](CO)c1ccc2c(c1O)CCC2 258070157 573612629 /nfs/dbraw/zinc/61/26/29/573612629.db2.gz MCHHHTMFIBOUCK-SNVBAGLBSA-N 1 0 193.246 0.873 10 10 ACCERO C[NH2+]C[C@@H](O)c1ccc(O)c(O)c1C 142834679 573623270 /nfs/dbraw/zinc/62/32/70/573623270.db2.gz KPVHLHCZOXNCFV-SECBINFHSA-N 1 0 197.234 0.659 10 10 ACCERO C[C@@H](O)[C@H]([NH3+])c1c(O)cccc1O 238451928 573623703 /nfs/dbraw/zinc/62/37/03/573623703.db2.gz KTSAMCQRBZBUOZ-ANLVUFKYSA-N 1 0 183.207 0.478 10 10 ACCERO C[C@@H](O)[C@H]([NH3+])c1c(O)ccc(O)c1O 238451869 573624722 /nfs/dbraw/zinc/62/47/22/573624722.db2.gz ZHKZRKINVNDDAM-VHWMUFPASA-N 1 0 199.206 0.184 10 10 ACCERO Cc1cc(N)c(O)c([C@@H]([NH3+])[C@@H](C)O)c1 238452938 573626203 /nfs/dbraw/zinc/62/62/03/573626203.db2.gz SFUWGQNYCHFRPV-MUWHJKNJSA-N 1 0 196.250 0.663 10 10 ACCERO [NH3+]Cc1cc(O)c(O)c(F)c1 258074752 573634185 /nfs/dbraw/zinc/63/41/85/573634185.db2.gz UYPFHSHLZVOINU-UHFFFAOYSA-N 1 0 157.144 0.696 10 10 ACCERO C[C@H](O)[C@@H]([NH3+])c1c(O)ccc(O)c1O 238460346 573636963 /nfs/dbraw/zinc/63/69/63/573636963.db2.gz ZHKZRKINVNDDAM-RNHFCUEFSA-N 1 0 199.206 0.184 10 10 ACCERO Cc1cc(O)cc([C@H]([NH3+])[C@H](C)O)c1O 238463551 573646539 /nfs/dbraw/zinc/64/65/39/573646539.db2.gz JWZIAPCWSKRDCX-IMTBSYHQSA-N 1 0 197.234 0.787 10 10 ACCERO Cc1c(O)ccc([C@H]([NH3+])[C@H](C)O)c1O 238465876 573650400 /nfs/dbraw/zinc/65/04/00/573650400.db2.gz INNSAUPYFZELCH-IMTBSYHQSA-N 1 0 197.234 0.787 10 10 ACCERO C[C@H](O)[C@@H]([NH3+])c1ccc(N)cc1O 238465777 573652687 /nfs/dbraw/zinc/65/26/87/573652687.db2.gz BGTZDMXAERRYKX-SSDLBLMSSA-N 1 0 182.223 0.355 10 10 ACCERO C[NH2+]C[C@@H]1Cc2cccc(O)c2CN1 257842121 573657052 /nfs/dbraw/zinc/65/70/52/573657052.db2.gz MMVXBSCAYVNOKH-VIFPVBQESA-N 1 0 192.262 0.626 10 10 ACCERO Cc1cc(O)c(O)cc1[C@@H](O)C[NH3+] 238471932 573662381 /nfs/dbraw/zinc/66/23/81/573662381.db2.gz AMFQXEJWJVRKMX-VIFPVBQESA-N 1 0 183.207 0.398 10 10 ACCERO C[C@H](O)[C@@H]([NH3+])c1cccc(N)c1O 238466975 573672411 /nfs/dbraw/zinc/67/24/11/573672411.db2.gz GTLMMUWJBXJWJV-YLWLKBPMSA-N 1 0 182.223 0.355 10 10 ACCERO Cc1cc(O)c([C@H]([NH3+])CO)cc1O 238475720 573669684 /nfs/dbraw/zinc/66/96/84/573669684.db2.gz AVRIERRVTVOWBN-SSDOTTSWSA-N 1 0 183.207 0.398 10 10 ACCERO Cc1cc(O)c([C@H]([NH3+])CO)cc1N 238475706 573669963 /nfs/dbraw/zinc/66/99/63/573669963.db2.gz DVKKTOVPOGOPDB-MRVPVSSYSA-N 1 0 182.223 0.275 10 10 ACCERO [NH3+]Cc1cc2c(c(F)c1O)OCO2 258075733 573671049 /nfs/dbraw/zinc/67/10/49/573671049.db2.gz MSFURJMGXPSDFH-UHFFFAOYSA-N 1 0 185.154 0.719 10 10 ACCERO Cc1cc(O)c([C@H]([NH3+])CN)cc1N 238475595 573671553 /nfs/dbraw/zinc/67/15/53/573671553.db2.gz FFBFBDGVFJXCMH-MRVPVSSYSA-N 1 0 181.239 0.241 10 10 ACCERO Cc1cc(O)c([C@](C)([NH3+])CO)cc1O 238475978 573672165 /nfs/dbraw/zinc/67/21/65/573672165.db2.gz AVQQNXSUBAMAAC-SNVBAGLBSA-N 1 0 197.234 0.572 10 10 ACCERO Cc1cc(O)c([C@H]([NH3+])CN)cc1O 238475619 573672783 /nfs/dbraw/zinc/67/27/83/573672783.db2.gz DZHVNPXLZWYOJB-SSDOTTSWSA-N 1 0 182.223 0.365 10 10 ACCERO C[C@@](O)(CO)c1ccc(O)c(C[NH3+])c1 238468601 573674444 /nfs/dbraw/zinc/67/44/44/573674444.db2.gz KBRPXITUYNPUDS-SNVBAGLBSA-N 1 0 197.234 0.051 10 10 ACCERO [NH3+]CCC(=O)c1ccc(F)c(O)c1O 258090009 573677078 /nfs/dbraw/zinc/67/70/78/573677078.db2.gz JQZVAYFSAUQKSH-UHFFFAOYSA-N 1 0 199.181 0.768 10 10 ACCERO Cc1cc(O)cc([C@@H]([NH3+])CN)c1O 238479547 573688985 /nfs/dbraw/zinc/68/89/85/573688985.db2.gz HWPZBSIXSDYGMA-QMMMGPOBSA-N 1 0 182.223 0.365 10 10 ACCERO Cc1cc(O)cc([C@@H]([NH3+])CO)c1O 238479601 573690210 /nfs/dbraw/zinc/69/02/10/573690210.db2.gz YMDZCCCAQKQPIC-QMMMGPOBSA-N 1 0 183.207 0.398 10 10 ACCERO Cc1cc(O)cc([C@H]([NH3+])CO)c1O 238479945 573691761 /nfs/dbraw/zinc/69/17/61/573691761.db2.gz YMDZCCCAQKQPIC-MRVPVSSYSA-N 1 0 183.207 0.398 10 10 ACCERO CC(=O)C(=O)[C@@H]1CC[N@@H+](C)C1 259168576 573701362 /nfs/dbraw/zinc/70/13/62/573701362.db2.gz MIOUBUBEBBMEBT-SSDOTTSWSA-N 1 0 155.197 0.096 10 10 ACCERO Cc1ccc([C@](C)([NH3+])O)c(O)c1C=O 238493492 573712936 /nfs/dbraw/zinc/71/29/36/573712936.db2.gz WIPJZEHHIMIQOY-SNVBAGLBSA-N 1 0 195.218 0.637 10 10 ACCERO C[C@H](O)[C@H]([NH3+])c1cccc(N)c1O 238493637 573720006 /nfs/dbraw/zinc/72/00/06/573720006.db2.gz GTLMMUWJBXJWJV-XNCJUZBTSA-N 1 0 182.223 0.355 10 10 ACCERO Cc1cc([C@@H]([NH3+])CO)c(O)c(O)c1C 258108745 573725992 /nfs/dbraw/zinc/72/59/92/573725992.db2.gz PLQGKOXHRVKWOV-QMMMGPOBSA-N 1 0 197.234 0.707 10 10 ACCERO [NH3+]Cc1cc2c(cc1O)COC2 108285462 573727656 /nfs/dbraw/zinc/72/76/56/573727656.db2.gz NZLFUVLVUFXKJP-UHFFFAOYSA-N 1 0 165.192 0.881 10 10 ACCERO Cc1cc(N)c(O)c([C@@H]([NH3+])[C@H](C)O)c1 238487513 573728527 /nfs/dbraw/zinc/72/85/27/573728527.db2.gz SFUWGQNYCHFRPV-RCOVLWMOSA-N 1 0 196.250 0.663 10 10 ACCERO [NH3+]Cc1c(O)ccc2c1COC2 108285464 573728605 /nfs/dbraw/zinc/72/86/05/573728605.db2.gz SJPNGZJSLJDCSH-UHFFFAOYSA-N 1 0 165.192 0.881 10 10 ACCERO Cc1cc([C@H]([NH3+])CO)c(O)c(O)c1C 258108743 573728973 /nfs/dbraw/zinc/72/89/73/573728973.db2.gz PLQGKOXHRVKWOV-MRVPVSSYSA-N 1 0 197.234 0.707 10 10 ACCERO Cc1cc(C(=O)CC[NH3+])cc(O)c1O 258111038 573733526 /nfs/dbraw/zinc/73/35/26/573733526.db2.gz PQNFLQLPDAGPLY-UHFFFAOYSA-N 1 0 195.218 0.938 10 10 ACCERO C[NH2+]CNCc1ccc2c(c1)CCO2 258895544 573735812 /nfs/dbraw/zinc/73/58/12/573735812.db2.gz NMNODBLFEIQQLA-UHFFFAOYSA-N 1 0 192.262 0.888 10 10 ACCERO OCC[C@H]1Cc2cccc(O)c2C[NH2+]1 257859223 573741252 /nfs/dbraw/zinc/74/12/52/573741252.db2.gz QQRHKAXZPHNNBP-VIFPVBQESA-N 1 0 193.246 0.789 10 10 ACCERO C[C@]([NH3+])(CCO)c1ccc(N)cc1O 238501940 573746776 /nfs/dbraw/zinc/74/67/76/573746776.db2.gz YTDYTMUANFJBMX-JTQLQIEISA-N 1 0 196.250 0.531 10 10 ACCERO Cc1ccc2c(c1)C([N+]#N)C(=O)N2 238507401 573762714 /nfs/dbraw/zinc/76/27/14/573762714.db2.gz HXCWXERROXOSNO-UHFFFAOYSA-N 1 0 173.175 0.966 10 10 ACCERO CN(C)c1ccc([C@@H]([NH3+])CO)c(F)c1 76135987 573779176 /nfs/dbraw/zinc/77/91/76/573779176.db2.gz MOKJBLNORBNGPM-JTQLQIEISA-N 1 0 198.241 0.884 10 10 ACCERO Cc1cc([C@@H]([NH3+])CO)c(O)cc1F 238513277 573779192 /nfs/dbraw/zinc/77/91/92/573779192.db2.gz ZHGZQMBWPDQLSD-QMMMGPOBSA-N 1 0 185.198 0.832 10 10 ACCERO CN(C)c1ccc([C@H]([NH3+])CO)cc1F 76135984 573779602 /nfs/dbraw/zinc/77/96/02/573779602.db2.gz RDSQGXMEHLYKMZ-SECBINFHSA-N 1 0 198.241 0.884 10 10 ACCERO Cc1cc([C@@H]([NH3+])CN)c(O)cc1F 238512517 573779917 /nfs/dbraw/zinc/77/99/17/573779917.db2.gz HOZIGSIMKPZOCU-QMMMGPOBSA-N 1 0 184.214 0.798 10 10 ACCERO C[C@]([NH3+])(CCO)c1cccc(O)c1O 238502743 573782893 /nfs/dbraw/zinc/78/28/93/573782893.db2.gz ZEQDZDUYAJIXDO-JTQLQIEISA-N 1 0 197.234 0.654 10 10 ACCERO CN1CC[NH2+][C@@H](c2ccccc2O)C1 76187643 573793120 /nfs/dbraw/zinc/79/31/20/573793120.db2.gz UBOJGWCGNHIVTP-SNVBAGLBSA-N 1 0 192.262 0.968 10 10 ACCERO C[C@H]([NH3+])Cc1ccn(C)c(=O)c1 258433761 573815346 /nfs/dbraw/zinc/81/53/46/573815346.db2.gz DEBMRIYWORCAFM-ZETCQYMHSA-N 1 0 166.224 0.275 10 10 ACCERO OCCC[NH2+]Cc1cccc(O)c1O 41049398 573816034 /nfs/dbraw/zinc/81/60/34/573816034.db2.gz JQIOYOLVKAWUTL-UHFFFAOYSA-N 1 0 197.234 0.570 10 10 ACCERO OCC[NH2+]Cc1cccc(O)c1O 41049407 573816851 /nfs/dbraw/zinc/81/68/51/573816851.db2.gz IPKCJWNZLVUQRT-UHFFFAOYSA-N 1 0 183.207 0.180 10 10 ACCERO CN(C[NH3+])c1ccc2c(c1)CC(=O)N2 258961153 573817138 /nfs/dbraw/zinc/81/71/38/573817138.db2.gz VUXFQPCSYLXTDL-UHFFFAOYSA-N 1 0 191.234 0.534 10 10 ACCERO OC[C@@H]1C[NH2+]Cc2c(O)cccc21 257883271 573817833 /nfs/dbraw/zinc/81/78/33/573817833.db2.gz MHAPSGPKKHBZSU-ZETCQYMHSA-N 1 0 179.219 0.571 10 10 ACCERO Oc1ccc(C[NH2+]C2COC2)c(O)c1 87194517 573817913 /nfs/dbraw/zinc/81/79/13/573817913.db2.gz ROGMIJVXPBTREI-UHFFFAOYSA-N 1 0 195.218 0.586 10 10 ACCERO Cc1cc([C@H]([NH3+])CN)c(O)cc1F 238523175 573818771 /nfs/dbraw/zinc/81/87/71/573818771.db2.gz HOZIGSIMKPZOCU-MRVPVSSYSA-N 1 0 184.214 0.798 10 10 ACCERO Oc1cccc(C[NH2+]C2COC2)c1O 87194849 573819762 /nfs/dbraw/zinc/81/97/62/573819762.db2.gz LQPWQQJWFGXRSZ-UHFFFAOYSA-N 1 0 195.218 0.586 10 10 ACCERO Cc1cc([C@H]([NH3+])CO)c(O)cc1F 238523697 573819894 /nfs/dbraw/zinc/81/98/94/573819894.db2.gz ZHGZQMBWPDQLSD-MRVPVSSYSA-N 1 0 185.198 0.832 10 10 ACCERO OC[C@H]1C[NH2+]Cc2c(O)cccc21 257883270 573820246 /nfs/dbraw/zinc/82/02/46/573820246.db2.gz MHAPSGPKKHBZSU-SSDOTTSWSA-N 1 0 179.219 0.571 10 10 ACCERO CC(=O)OCN[N+](C)=O 100897572 573833039 /nfs/dbraw/zinc/83/30/39/573833039.db2.gz BELPJCDYWUCHKF-WAYWQWQTSA-N 1 0 132.119 0.099 10 10 in-vitro ACCERO COc1ccc(C)c(O)c1[C@@H]([NH3+])CO 258152880 573836078 /nfs/dbraw/zinc/83/60/78/573836078.db2.gz UEUOYUORXAHKKB-ZETCQYMHSA-N 1 0 197.234 0.701 10 10 ACCERO Cc1cccc(O)c1[C@H]([NH3+])CO 238536930 573843265 /nfs/dbraw/zinc/84/32/65/573843265.db2.gz IAWGZLAFAMURIF-SSDOTTSWSA-N 1 0 167.208 0.693 10 10 ACCERO CNC[C@H]([NH3+])c1ccccc1O 258160418 573845254 /nfs/dbraw/zinc/84/52/54/573845254.db2.gz NMJVZTKSPQYQPL-QMMMGPOBSA-N 1 0 166.224 0.611 10 10 ACCERO CN(C[NH3+])c1ccc2c(c1)OCCO2 258971911 573850074 /nfs/dbraw/zinc/85/00/74/573850074.db2.gz XDIUMHZSKFANLW-UHFFFAOYSA-N 1 0 194.234 0.810 10 10 ACCERO Cc1c(O)ccc([C@@](C)([NH3+])CO)c1O 238539937 573850329 /nfs/dbraw/zinc/85/03/29/573850329.db2.gz ZULGXEBPPQPYOL-JTQLQIEISA-N 1 0 197.234 0.572 10 10 ACCERO Cc1c(O)ccc([C@@H]([NH3+])CN)c1O 238539902 573852050 /nfs/dbraw/zinc/85/20/50/573852050.db2.gz WICMQIFQMPQHIH-ZETCQYMHSA-N 1 0 182.223 0.365 10 10 ACCERO Cc1c(O)ccc([C@H]([NH3+])CN)c1O 238539993 573852209 /nfs/dbraw/zinc/85/22/09/573852209.db2.gz WICMQIFQMPQHIH-SSDOTTSWSA-N 1 0 182.223 0.365 10 10 ACCERO Cc1c(O)ccc([C@](C)([NH3+])CO)c1O 238540011 573852371 /nfs/dbraw/zinc/85/23/71/573852371.db2.gz ZULGXEBPPQPYOL-SNVBAGLBSA-N 1 0 197.234 0.572 10 10 ACCERO C[NH2+]CCc1ccc(O)c(O)c1F 258155525 573860424 /nfs/dbraw/zinc/86/04/24/573860424.db2.gz UPYIXKQACXYRHD-UHFFFAOYSA-N 1 0 185.198 0.999 10 10 ACCERO Cc1cccc([C@](C)([NH3+])CO)c1O 238548230 573863185 /nfs/dbraw/zinc/86/31/85/573863185.db2.gz VIEAGWBSTAJMKW-SNVBAGLBSA-N 1 0 181.235 0.867 10 10 ACCERO CCOC(=O)C(CC)[N+]#N 101742221 573878861 /nfs/dbraw/zinc/87/88/61/573878861.db2.gz MFIFQSWKXGJGRM-UHFFFAOYSA-N 1 0 142.158 0.630 10 10 ACCERO Nc1cccc([C@@H]([NH3+])CCO)c1O 238562437 573888976 /nfs/dbraw/zinc/88/89/76/573888976.db2.gz WPMDZOVNTIQUSN-ZETCQYMHSA-N 1 0 182.223 0.357 10 10 ACCERO CN[C@@H](C(=O)OC)c1ccccc1O 130272280 573893147 /nfs/dbraw/zinc/89/31/47/573893147.db2.gz KJMZGZWVBKDLDX-SECBINFHSA-N 1 0 195.218 0.826 10 10 ACCERO CN(C[NH3+])c1ccc2c(c1)OCO2 258988111 573892718 /nfs/dbraw/zinc/89/27/18/573892718.db2.gz YSTIWMDIRVMUME-UHFFFAOYSA-N 1 0 180.207 0.768 10 10 ACCERO CN[C@H](C(=O)OC)c1ccccc1O 130272064 573893095 /nfs/dbraw/zinc/89/30/95/573893095.db2.gz KJMZGZWVBKDLDX-VIFPVBQESA-N 1 0 195.218 0.826 10 10 ACCERO CCOC(=O)C(C)[N+]#N 80387743 573893984 /nfs/dbraw/zinc/89/39/84/573893984.db2.gz YRYGWFQYKCXDNA-UHFFFAOYSA-N 1 0 128.131 0.240 10 10 ACCERO NC[C@H]1[NH2+]CCc2cccc(O)c21 257899362 573919751 /nfs/dbraw/zinc/91/97/51/573919751.db2.gz OREASKJBZCEUBZ-MRVPVSSYSA-N 1 0 178.235 0.538 10 10 ACCERO NC[C@@H]1[NH2+]CCc2cccc(O)c21 257899364 573920016 /nfs/dbraw/zinc/92/00/16/573920016.db2.gz OREASKJBZCEUBZ-QMMMGPOBSA-N 1 0 178.235 0.538 10 10 ACCERO Oc1ccccc1[C@H]1C[C@@H](O)C[NH2+]1 257900506 573923420 /nfs/dbraw/zinc/92/34/20/573923420.db2.gz OWAONXUGRNKVFJ-VXNVDRBHSA-N 1 0 179.219 0.788 10 10 ACCERO OCC[C@H]1C[NH2+]Cc2c(O)cccc21 257909504 573954187 /nfs/dbraw/zinc/95/41/87/573954187.db2.gz ZZKCSLJLYKSKAI-QMMMGPOBSA-N 1 0 193.246 0.961 10 10 ACCERO [NH3+]CCc1ccc(O)c(C[NH3+])c1 257912892 573960463 /nfs/dbraw/zinc/96/04/63/573960463.db2.gz APTWMMMMNQZTGT-UHFFFAOYSA-N 1 0 166.224 0.352 10 10 ACCERO C[C@H](CO)N(C)c1ccc(C[NH3+])cc1 127894994 573965151 /nfs/dbraw/zinc/96/51/51/573965151.db2.gz XLIFUFLCVQAIKW-SECBINFHSA-N 1 0 194.278 0.962 10 10 ACCERO C[C@]1(c2ccccc2O)[NH2+]CC[C@H]1O 259028346 573966486 /nfs/dbraw/zinc/96/64/86/573966486.db2.gz VNDSTNPHJBUSTP-GHMZBOCLSA-N 1 0 193.246 0.962 10 10 ACCERO CC(C)([NH3+])[C@@H](O)c1ccc(O)c(O)c1 85071772 573966816 /nfs/dbraw/zinc/96/68/16/573966816.db2.gz YTSKVZGXNFCQPX-VIFPVBQESA-N 1 0 197.234 0.869 10 10 ACCERO C[C@@]1(c2ccccc2O)[NH2+]CC[C@H]1O 259028354 573968341 /nfs/dbraw/zinc/96/83/41/573968341.db2.gz VNDSTNPHJBUSTP-MNOVXSKESA-N 1 0 193.246 0.962 10 10 ACCERO C[C@@H](O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1 74240338 573971543 /nfs/dbraw/zinc/97/15/43/573971543.db2.gz OTIZNHMNVYDDRC-SVRRBLITSA-N 1 0 197.234 0.348 10 10 ACCERO C[C@@H]([NH3+])c1cc(CCO)ccc1O 104451040 573982556 /nfs/dbraw/zinc/98/25/56/573982556.db2.gz BVDIJKBROQQCET-SSDOTTSWSA-N 1 0 181.235 0.947 10 10 ACCERO C[C@@H]([NH3+])c1cccc(CO)c1O 104450666 573982879 /nfs/dbraw/zinc/98/28/79/573982879.db2.gz GLOYGWUALXSHEF-ZCFIWIBFSA-N 1 0 167.208 0.904 10 10 ACCERO C[C@H]([NH3+])c1cc(CO)ccc1O 104450662 573983165 /nfs/dbraw/zinc/98/31/65/573983165.db2.gz KNFLTXLUDGJHPX-LURJTMIESA-N 1 0 167.208 0.904 10 10 ACCERO [NH3+][C@H](CO)c1c(F)ccc(O)c1O 258196626 573986778 /nfs/dbraw/zinc/98/67/78/573986778.db2.gz YAKHSRGDLVQOFV-RXMQYKEDSA-N 1 0 187.170 0.229 10 10 ACCERO Oc1cc(O)c([C@@H]2CC[NH2+]2)cc1O 104458187 573987703 /nfs/dbraw/zinc/98/77/03/573987703.db2.gz QHOCWGYGOFXKKD-LURJTMIESA-N 1 0 181.191 0.838 10 10 ACCERO OCc1cccc([C@H]2CC[NH2+]2)c1O 104456283 573988548 /nfs/dbraw/zinc/98/85/48/573988548.db2.gz OTULDYGHAOJNMZ-SECBINFHSA-N 1 0 179.219 0.919 10 10 ACCERO OCCc1ccc(O)c([C@H]2CC[NH2+]2)c1 104456678 573988654 /nfs/dbraw/zinc/98/86/54/573988654.db2.gz JXEPAPGILQHJGS-SNVBAGLBSA-N 1 0 193.246 0.961 10 10 ACCERO OCc1ccc(O)c([C@H]2CC[NH2+]2)c1 104455771 573988663 /nfs/dbraw/zinc/98/86/63/573988663.db2.gz RNLGDLOLZAPDHW-SECBINFHSA-N 1 0 179.219 0.919 10 10 ACCERO CC(=O)[C@H]([NH3+])c1c(O)cc(C)cc1O 104473597 573994275 /nfs/dbraw/zinc/99/42/75/573994275.db2.gz AZCXGAGYILEMJR-JTQLQIEISA-N 1 0 195.218 0.995 10 10 ACCERO CC(=O)[C@@H]([NH3+])c1c(O)cc(C)cc1O 104473593 573996394 /nfs/dbraw/zinc/99/63/94/573996394.db2.gz AZCXGAGYILEMJR-SNVBAGLBSA-N 1 0 195.218 0.995 10 10 ACCERO COc1ccc(O)c([C@H]([NH3+])C(C)=O)c1 104483856 573999283 /nfs/dbraw/zinc/99/92/83/573999283.db2.gz MKXHDDQAQVJBOE-SNVBAGLBSA-N 1 0 195.218 0.990 10 10 ACCERO COc1ccc(O)c([C@@H]([NH3+])C(C)=O)c1 104483850 573998347 /nfs/dbraw/zinc/99/83/47/573998347.db2.gz MKXHDDQAQVJBOE-JTQLQIEISA-N 1 0 195.218 0.990 10 10 ACCERO [NH3+][C@@H]1CCc2c(cc(O)c(O)c2O)C1 104479369 573998633 /nfs/dbraw/zinc/99/86/33/573998633.db2.gz WJXSUFMNWCUPRB-ZCFIWIBFSA-N 1 0 195.218 0.619 10 10 ACCERO [NH3+][C@H]1CCc2c(cc(O)c(O)c2O)C1 104479362 573999710 /nfs/dbraw/zinc/99/97/10/573999710.db2.gz WJXSUFMNWCUPRB-LURJTMIESA-N 1 0 195.218 0.619 10 10 ACCERO Cc1cc(O)c([C@](C)([NH3+])CO)c(O)c1 104488768 574004580 /nfs/dbraw/zinc/00/45/80/574004580.db2.gz PNHJDDYSDWWNHJ-SNVBAGLBSA-N 1 0 197.234 0.572 10 10 ACCERO Cc1cc(O)c([C@H]([NH3+])[C@H](C)O)c(O)c1 104487383 574004651 /nfs/dbraw/zinc/00/46/51/574004651.db2.gz LIAAWAHUZULOQT-QUBYGPBYSA-N 1 0 197.234 0.787 10 10 ACCERO Cc1cc(O)c([C@@](C)([NH3+])CO)c(O)c1 104488773 574006497 /nfs/dbraw/zinc/00/64/97/574006497.db2.gz PNHJDDYSDWWNHJ-JTQLQIEISA-N 1 0 197.234 0.572 10 10 ACCERO Cc1cc(O)c([C@@H]([NH3+])[C@@H](C)O)c(O)c1 104487377 574006560 /nfs/dbraw/zinc/00/65/60/574006560.db2.gz LIAAWAHUZULOQT-LDWIPMOCSA-N 1 0 197.234 0.787 10 10 ACCERO Cc1ccc(C(=O)CC[NH3+])c(O)c1O 258201177 574010088 /nfs/dbraw/zinc/01/00/88/574010088.db2.gz YMOPHHMVWSNBGC-UHFFFAOYSA-N 1 0 195.218 0.938 10 10 ACCERO Cc1cc(O)c([C@@H]([NH3+])CCO)c(O)c1 104492111 574010438 /nfs/dbraw/zinc/01/04/38/574010438.db2.gz QQMADVHUVOBEDO-ZETCQYMHSA-N 1 0 197.234 0.788 10 10 ACCERO [NH3+][C@H]1CCOc2c1cc(O)c(O)c2O 104501668 574017147 /nfs/dbraw/zinc/01/71/47/574017147.db2.gz JQESWYZNDROTKI-YFKPBYRVSA-N 1 0 197.190 0.586 10 10 ACCERO COC[C@@H]([NH3+])c1cc(O)c(O)c(O)c1 104503054 574017198 /nfs/dbraw/zinc/01/71/98/574017198.db2.gz KRAHGHGDNUQMML-ZCFIWIBFSA-N 1 0 199.206 0.450 10 10 ACCERO Cc1c(F)ccc(O)c1[C@H]([NH3+])CO 104502200 574017386 /nfs/dbraw/zinc/01/73/86/574017386.db2.gz NNUSNPLCCBNBPA-SSDOTTSWSA-N 1 0 185.198 0.832 10 10 ACCERO C[NH2+][C@H](CO)c1ccc(O)c(O)c1O 104521959 574024679 /nfs/dbraw/zinc/02/46/79/574024679.db2.gz MENOSLPSXILXQH-ZCFIWIBFSA-N 1 0 199.206 0.056 10 10 ACCERO C[NH2+][C@H](CO)c1cc(O)ccc1O 104518026 574026118 /nfs/dbraw/zinc/02/61/18/574026118.db2.gz WFRYZCGPBHTHNX-MRVPVSSYSA-N 1 0 183.207 0.351 10 10 ACCERO Nc1cccc([C@@H]([NH3+])CF)c1O 757133953 582458908 /nfs/dbraw/zinc/45/89/08/582458908.db2.gz KCZMYIMCPQWMTR-ZETCQYMHSA-N 1 0 170.187 0.944 10 10 ACCERO Nc1cccc([C@H]([NH3+])CF)c1O 757133933 582459371 /nfs/dbraw/zinc/45/93/71/582459371.db2.gz KCZMYIMCPQWMTR-SSDOTTSWSA-N 1 0 170.187 0.944 10 10 ACCERO C[C@H]([NH2+]CC(N)=O)c1ccccc1O 21963676 582540512 /nfs/dbraw/zinc/54/05/12/582540512.db2.gz JDVNCIFLYLSTJN-ZETCQYMHSA-N 1 0 194.234 0.528 10 10 ACCERO C[C@@H]([NH3+])C(=O)Nc1ccc(N)cc1 169809105 582661884 /nfs/dbraw/zinc/66/18/84/582661884.db2.gz XBFGADXAJLGMKD-ZCFIWIBFSA-N 1 0 179.223 0.555 10 10 ACCERO Nc1ccc(NC(=O)[C@H]2C[C@H]2[NH3+])cc1 818556259 583007785 /nfs/dbraw/zinc/00/77/85/583007785.db2.gz FURLVCFGAZJSPH-DTWKUNHWSA-N 1 0 191.234 0.555 10 10 ACCERO C[C@H](NC(=O)C[NH3+])c1ccccc1O 877255226 583393380 /nfs/dbraw/zinc/39/33/80/583393380.db2.gz APDCKGZFDSCVHN-ZETCQYMHSA-N 1 0 194.234 0.528 10 10 ACCERO OC[C@@H]1C[C@H]1[NH2+]Cc1ccccc1O 378781378 697787453 /nfs/dbraw/zinc/78/74/53/697787453.db2.gz JRTYRLLZVMMCLN-VHSXEESVSA-N 1 0 193.246 0.863 10 10 ACCERO CC(=O)C(=O)CSCC[NH+](C)C 388494166 697970379 /nfs/dbraw/zinc/97/03/79/697970379.db2.gz IULVPCDFVSEMKF-UHFFFAOYSA-N 1 0 189.280 0.439 10 10 ACCERO CC[C@@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1 273 342923684 /nfs/dbraw/zinc/92/36/84/342923684.db2.gz LENNRXOJHWNHSD-XCBNKYQSSA-N 1 0 197.234 0.869 10 10 in-man ACCERO C[N@H+]1Cc2c(O)cccc2[C@H](O)C1 14723157 343040294 /nfs/dbraw/zinc/04/02/94/343040294.db2.gz BVGIYKRHRXZGIO-SNVBAGLBSA-N 1 0 179.219 0.871 10 10 in-vitro ACCERO Cc1ccc([C@@H]([NH3+])CO)c(O)c1F 72197541 343560467 /nfs/dbraw/zinc/56/04/67/343560467.db2.gz WEJKWUPIYCQHEC-ZETCQYMHSA-N 1 0 185.198 0.832 10 10 ACCERO CCc1cccc([C@@H]([NH3+])CO)c1O 72197453 343560471 /nfs/dbraw/zinc/56/04/71/343560471.db2.gz KPSIZLPDFFCEBR-VIFPVBQESA-N 1 0 181.235 0.947 10 10 ACCERO [NH3+]Cc1ccc(N2CC(O)C2)cc1 107126338 343742429 /nfs/dbraw/zinc/74/24/29/343742429.db2.gz RKCMCNBTFFYIFN-UHFFFAOYSA-N 1 0 178.235 0.326 10 10 ACCERO C[NH2+][C@@H](C(N)=O)c1ccccc1O 130272711 343865491 /nfs/dbraw/zinc/86/54/91/343865491.db2.gz UJUADVQNQTVYTD-MRVPVSSYSA-N 1 0 180.207 0.138 10 10 ACCERO C=CC[N+]#N 80086861 166161977 /nfs/dbraw/zinc/16/19/77/166161977.db2.gz AJYIGJXFGZQYHI-UHFFFAOYSA-N 1 0 68.079 0.473 10 10 ACCERO C=Cc1ccc(O)c([C@@H]([NH3+])CN)c1 72200108 166222216 /nfs/dbraw/zinc/22/22/16/166222216.db2.gz XXULMFWPKLFAFJ-VIFPVBQESA-N 1 0 178.235 0.994 10 10 ACCERO C=Cc1ccc(O)c([C@H]([NH3+])CN)c1 72200107 166223211 /nfs/dbraw/zinc/22/32/11/166223211.db2.gz XXULMFWPKLFAFJ-SECBINFHSA-N 1 0 178.235 0.994 10 10 ACCERO CC(=O)OC[O+]=NN(O)NC(C)C 13831442 166288433 /nfs/dbraw/zinc/28/84/33/166288433.db2.gz YRLVPFDIXUOSEP-UHFFFAOYSA-N 1 0 191.187 0.314 10 10 ACCERO CC(=O)[n+]1ccccc1 28655229 166314521 /nfs/dbraw/zinc/31/45/21/166314521.db2.gz NEPUSMMANAIXNX-UHFFFAOYSA-N 1 0 122.147 0.634 10 10 ACCERO CC(C)N(CCC[NH3+])N(O)N=O 102262702 166514007 /nfs/dbraw/zinc/51/40/07/166514007.db2.gz MTIRIKBRVALRPJ-CSKARUKUSA-N 1 0 176.220 0.312 10 10 ACCERO CCNC(=O)[C@H]([NH3+])c1ccccc1O 83342104 167248757 /nfs/dbraw/zinc/24/87/57/167248757.db2.gz WEYABSZNIXMVQI-SECBINFHSA-N 1 0 194.234 0.528 10 10 ACCERO CCNC(=O)[C@@H]([NH3+])c1ccccc1O 83342105 167249065 /nfs/dbraw/zinc/24/90/65/167249065.db2.gz WEYABSZNIXMVQI-VIFPVBQESA-N 1 0 194.234 0.528 10 10 ACCERO CC[NH2+]C[C@H](O)c1ccc(O)c(O)c1 2025577 167272568 /nfs/dbraw/zinc/27/25/68/167272568.db2.gz IYLZZNHDXBTZMO-JTQLQIEISA-N 1 0 197.234 0.741 10 10 ACCERO CC[C@@H]([NH3+])[C@H](O)c1ccc(O)c(O)c1 1999344 167525582 /nfs/dbraw/zinc/52/55/82/167525582.db2.gz LENNRXOJHWNHSD-GMSGAONNSA-N 1 0 197.234 0.869 10 10 in-man ACCERO CN(C)c1ccc([C@H]([NH3+])CO)cc1 41201417 167856373 /nfs/dbraw/zinc/85/63/73/167856373.db2.gz HYIWFVWMTZNKPC-SNVBAGLBSA-N 1 0 180.251 0.745 10 10 ACCERO CN(C)c1ccc(C[NH3+])cc1O 95725067 167857207 /nfs/dbraw/zinc/85/72/07/167857207.db2.gz UIPYQFBYIYNWTN-UHFFFAOYSA-N 1 0 166.224 0.917 10 10 ACCERO CN(C)c1cccc(C[NH3+])c1O 95722813 167858540 /nfs/dbraw/zinc/85/85/40/167858540.db2.gz INYZWPBHAOYODB-UHFFFAOYSA-N 1 0 166.224 0.917 10 10 ACCERO C[NH2+]CCc1cc(O)c(O)cc1N 169325863 168000119 /nfs/dbraw/zinc/00/01/19/168000119.db2.gz HFIFOIABIQEDJB-UHFFFAOYSA-N 1 0 182.223 0.442 10 10 ACCERO C[NH2+]C[C@@H]1NCCc2cccc(O)c21 83660573 168009986 /nfs/dbraw/zinc/00/99/86/168009986.db2.gz WMSVTOLTTXZAQD-VIFPVBQESA-N 1 0 192.262 0.798 10 10 ACCERO C[NH2+]C[C@@H]1OCc2c1ccc(O)c2O 29488437 168010118 /nfs/dbraw/zinc/01/01/18/168010118.db2.gz BUFNZFOZGNITQB-VIFPVBQESA-N 1 0 195.218 0.889 10 10 ACCERO C[NH2+]C[C@H]1OCc2c1ccc(O)c2O 29488440 168014933 /nfs/dbraw/zinc/01/49/33/168014933.db2.gz BUFNZFOZGNITQB-SECBINFHSA-N 1 0 195.218 0.889 10 10 ACCERO C[NH2+]C[C@H]1NCCc2cccc(O)c21 83660572 168014950 /nfs/dbraw/zinc/01/49/50/168014950.db2.gz WMSVTOLTTXZAQD-SECBINFHSA-N 1 0 192.262 0.798 10 10 ACCERO C[NH2+]Cc1cc2c(cc1O)OCO2 42878963 168015149 /nfs/dbraw/zinc/01/51/49/168015149.db2.gz YPKOJOMALUVBOT-UHFFFAOYSA-N 1 0 181.191 0.840 10 10 ACCERO C[NH2+]Cc1c(O)cccc1O 39059459 168016287 /nfs/dbraw/zinc/01/62/87/168016287.db2.gz MFJLEMRCRNSHIB-UHFFFAOYSA-N 1 0 153.181 0.817 10 10 ACCERO C[NH2+]Cc1cc(N)ccc1O 11920623 168016698 /nfs/dbraw/zinc/01/66/98/168016698.db2.gz KWOBZXUYRTVEPG-UHFFFAOYSA-N 1 0 152.197 0.694 10 10 ACCERO C[NH2+]Cc1ccc(O)cc1O 19776791 168018813 /nfs/dbraw/zinc/01/88/13/168018813.db2.gz NXBPHHGASZVUOW-UHFFFAOYSA-N 1 0 153.181 0.817 10 10 ACCERO C[NH2+]Cc1ccc(N(C)CCO)cc1 37854918 168018962 /nfs/dbraw/zinc/01/89/62/168018962.db2.gz ZHMWGULUYLXFKK-UHFFFAOYSA-N 1 0 194.278 0.835 10 10 ACCERO C[NH2+][C@@H](C)C(=O)c1ccc(O)c(O)c1 75597663 168031109 /nfs/dbraw/zinc/03/11/09/168031109.db2.gz NIRQIFAAAYJDGZ-LURJTMIESA-N 1 0 195.218 0.888 10 10 ACCERO C[NH2+][C@@H](C)[C@@H](O)c1ccc(O)c(O)c1 5957 168031905 /nfs/dbraw/zinc/03/19/05/168031905.db2.gz DDBFLXGTCAVAFD-QUBYGPBYSA-N 1 0 197.234 0.739 10 10 in-man ACCERO C[NH2+][C@@H](C)Cc1cc(O)c(O)cc1O 6020970 168032598 /nfs/dbraw/zinc/03/25/98/168032598.db2.gz YTALUFDCWBLHNU-LURJTMIESA-N 1 0 197.234 0.954 10 10 ACCERO C[NH2+][C@@H](C)[C@H](O)c1ccc(O)c(O)c1 2020026 168035042 /nfs/dbraw/zinc/03/50/42/168035042.db2.gz DDBFLXGTCAVAFD-WKEGUHRASA-N 1 0 197.234 0.739 10 10 in-man ACCERO C[NH2+][C@@H](CN)c1ccc(N(C)C)cc1 50269842 168036137 /nfs/dbraw/zinc/03/61/37/168036137.db2.gz WYLXOCXYMUPQPB-NSHDSACASA-N 1 0 193.294 0.972 10 10 ACCERO C[NH2+][C@@H]1Cc2ccc(O)c(O)c2C1 3604591 168042548 /nfs/dbraw/zinc/04/25/48/168042548.db2.gz SDNBIUWXOAETLE-SSDOTTSWSA-N 1 0 179.219 0.784 10 10 ACCERO C[NH2+][C@H](C)C(=O)c1ccc(O)c(O)c1 75597666 168049385 /nfs/dbraw/zinc/04/93/85/168049385.db2.gz NIRQIFAAAYJDGZ-ZCFIWIBFSA-N 1 0 195.218 0.888 10 10 ACCERO C[NH2+][C@H](C)Cc1cc(O)c(O)cc1O 96347681 168049898 /nfs/dbraw/zinc/04/98/98/168049898.db2.gz YTALUFDCWBLHNU-ZCFIWIBFSA-N 1 0 197.234 0.954 10 10 ACCERO C[NH2+][C@H](C)[C@@H](O)c1ccc(O)c(O)c1 2020028 168049995 /nfs/dbraw/zinc/04/99/95/168049995.db2.gz DDBFLXGTCAVAFD-LHLIQPBNSA-N 1 0 197.234 0.739 10 10 in-man ACCERO C[NH2+][C@H](C)[C@H](O)c1ccc(O)c(O)c1 2020027 168052296 /nfs/dbraw/zinc/05/22/96/168052296.db2.gz DDBFLXGTCAVAFD-LDWIPMOCSA-N 1 0 197.234 0.739 10 10 in-man ACCERO C[NH2+][C@H](CN)c1ccc(N(C)C)cc1 50269843 168053659 /nfs/dbraw/zinc/05/36/59/168053659.db2.gz WYLXOCXYMUPQPB-LLVKDONJSA-N 1 0 193.294 0.972 10 10 ACCERO C[NH2+][C@H]1Cc2ccc(O)c(O)c2C1 3604590 168059954 /nfs/dbraw/zinc/05/99/54/168059954.db2.gz SDNBIUWXOAETLE-ZETCQYMHSA-N 1 0 179.219 0.784 10 10 ACCERO CNc1cccc(C[NH3+])c1O 95712633 168067321 /nfs/dbraw/zinc/06/73/21/168067321.db2.gz OEZAUJASEHGTLU-UHFFFAOYSA-N 1 0 152.197 0.893 10 10 ACCERO CNc1cccc(O)c1C[NH3+] 95722737 168068630 /nfs/dbraw/zinc/06/86/30/168068630.db2.gz IKMNRVIKQMMLHQ-UHFFFAOYSA-N 1 0 152.197 0.893 10 10 ACCERO COCC[NH2+]Cc1ccc(O)cc1O 19881264 168167457 /nfs/dbraw/zinc/16/74/57/168167457.db2.gz FUBFKFYZNOQLNK-UHFFFAOYSA-N 1 0 197.234 0.834 10 10 ACCERO COCC[NH2+]Cc1cccc(O)c1O 41049375 168167904 /nfs/dbraw/zinc/16/79/04/168167904.db2.gz CLZCCVLKFSVMCC-UHFFFAOYSA-N 1 0 197.234 0.834 10 10 ACCERO COc1c(C[NH3+])c(O)cc2c1CCO2 82898456 168224734 /nfs/dbraw/zinc/22/47/34/168224734.db2.gz GECMRVGRXNDXDG-UHFFFAOYSA-N 1 0 195.218 0.794 10 10 ACCERO COc1c(O)c(C[NH3+])cc2c1OCC2 96865904 168227094 /nfs/dbraw/zinc/22/70/94/168227094.db2.gz OVLXXEMMKMXIQZ-UHFFFAOYSA-N 1 0 195.218 0.794 10 10 ACCERO COc1cc(C)c(O)c([C@H]([NH3+])CO)c1 72197813 168230009 /nfs/dbraw/zinc/23/00/09/168230009.db2.gz WIUVLCIZGVFQKK-SECBINFHSA-N 1 0 197.234 0.701 10 10 ACCERO COc1cc(C)c(O)c([C@@H]([NH3+])CO)c1 72197814 168230170 /nfs/dbraw/zinc/23/01/70/168230170.db2.gz WIUVLCIZGVFQKK-VIFPVBQESA-N 1 0 197.234 0.701 10 10 ACCERO COc1cc(C)cc(O)c1[C@H]([NH3+])CO 72197826 168230185 /nfs/dbraw/zinc/23/01/85/168230185.db2.gz BOLKXRXKTPLQPH-SSDOTTSWSA-N 1 0 197.234 0.701 10 10 ACCERO COc1cc(C)cc(O)c1[C@@H]([NH3+])CN 72200498 168230264 /nfs/dbraw/zinc/23/02/64/168230264.db2.gz DEGZDQBTFBTZDE-ZETCQYMHSA-N 1 0 196.250 0.668 10 10 ACCERO COc1cc(C)cc(O)c1[C@H]([NH3+])CN 72200497 168230575 /nfs/dbraw/zinc/23/05/75/168230575.db2.gz DEGZDQBTFBTZDE-SSDOTTSWSA-N 1 0 196.250 0.668 10 10 ACCERO COc1cc(C)c(O)c([C@H]([NH3+])CN)c1 72200491 168230693 /nfs/dbraw/zinc/23/06/93/168230693.db2.gz JJYUSXFQYZNONG-SECBINFHSA-N 1 0 196.250 0.668 10 10 ACCERO COc1cc(C)cc([C@H]([NH3+])CN)c1O 72200493 168230929 /nfs/dbraw/zinc/23/09/29/168230929.db2.gz PMQKSTDZQXUBKE-MRVPVSSYSA-N 1 0 196.250 0.668 10 10 ACCERO COc1cc(C)cc([C@@H]([NH3+])CN)c1O 72200494 168231083 /nfs/dbraw/zinc/23/10/83/168231083.db2.gz PMQKSTDZQXUBKE-QMMMGPOBSA-N 1 0 196.250 0.668 10 10 ACCERO COc1cc(C)c(O)c([C@@H]([NH3+])CN)c1 72200492 168231301 /nfs/dbraw/zinc/23/13/01/168231301.db2.gz JJYUSXFQYZNONG-VIFPVBQESA-N 1 0 196.250 0.668 10 10 ACCERO COc1cc(C)cc([C@H]([NH3+])CO)c1O 72197815 168231304 /nfs/dbraw/zinc/23/13/04/168231304.db2.gz LLZSJAGTBHPRTH-MRVPVSSYSA-N 1 0 197.234 0.701 10 10 ACCERO COc1cc(C)cc(O)c1[C@@H]([NH3+])CO 72197827 168231305 /nfs/dbraw/zinc/23/13/05/168231305.db2.gz BOLKXRXKTPLQPH-ZETCQYMHSA-N 1 0 197.234 0.701 10 10 ACCERO COc1cc(C)cc([C@@H]([NH3+])CO)c1O 72191348 168231365 /nfs/dbraw/zinc/23/13/65/168231365.db2.gz LLZSJAGTBHPRTH-QMMMGPOBSA-N 1 0 197.234 0.701 10 10 ACCERO COc1cc(C[C@H](C)[NH3+])cc(O)c1O 44461511 168233560 /nfs/dbraw/zinc/23/35/60/168233560.db2.gz NJZKZDBEPGDCMU-LURJTMIESA-N 1 0 197.234 0.996 10 10 ACCERO COc1cc(CC[NH3+])cc(O)c1O 13515412 168234397 /nfs/dbraw/zinc/23/43/97/168234397.db2.gz VAXRELHTGBYXIA-UHFFFAOYSA-N 1 0 183.207 0.608 10 10 ACCERO COc1cc(C[C@@H](C)[NH3+])cc(O)c1O 44461512 168234688 /nfs/dbraw/zinc/23/46/88/168234688.db2.gz NJZKZDBEPGDCMU-ZCFIWIBFSA-N 1 0 197.234 0.996 10 10 ACCERO COc1cc(F)cc(C[NH3+])c1O 82856155 168236172 /nfs/dbraw/zinc/23/61/72/168236172.db2.gz YRGOCKWQWDVFLM-UHFFFAOYSA-N 1 0 171.171 0.999 10 10 ACCERO COc1cc(O)c(O)cc1CC[NH3+] 98179288 168236537 /nfs/dbraw/zinc/23/65/37/168236537.db2.gz CLNHHIHBDVMNJW-UHFFFAOYSA-N 1 0 183.207 0.608 10 10 ACCERO COc1cc([C@H](N)C[NH3+])cc(O)c1O 72200535 168238473 /nfs/dbraw/zinc/23/84/73/168238473.db2.gz XHTOCOQDLKQIQX-ZCFIWIBFSA-N 1 0 198.222 0.065 10 10 ACCERO COc1cc([C@H]([NH3+])CO)c(O)cc1C 72197811 168238511 /nfs/dbraw/zinc/23/85/11/168238511.db2.gz MILTVYOKHJPHKH-MRVPVSSYSA-N 1 0 197.234 0.701 10 10 ACCERO COc1cc([C@@H](N)C[NH3+])cc(O)c1O 72200536 168238564 /nfs/dbraw/zinc/23/85/64/168238564.db2.gz XHTOCOQDLKQIQX-LURJTMIESA-N 1 0 198.222 0.065 10 10 ACCERO COc1cc([C@@H]([NH3+])CN)c(O)cc1C 72200490 168239014 /nfs/dbraw/zinc/23/90/14/168239014.db2.gz FEEYJKHBXCWOGF-QMMMGPOBSA-N 1 0 196.250 0.668 10 10 ACCERO COc1cc([C@H]([NH3+])CN)c(O)cc1C 72200489 168239111 /nfs/dbraw/zinc/23/91/11/168239111.db2.gz FEEYJKHBXCWOGF-MRVPVSSYSA-N 1 0 196.250 0.668 10 10 ACCERO COc1cc([C@@H]([NH3+])CO)cc(O)c1O 72197867 168239365 /nfs/dbraw/zinc/23/93/65/168239365.db2.gz XSYVCRXYJCUUQZ-LURJTMIESA-N 1 0 199.206 0.099 10 10 ACCERO COc1cc([C@H]([NH3+])CO)cc(O)c1O 72197866 168239377 /nfs/dbraw/zinc/23/93/77/168239377.db2.gz XSYVCRXYJCUUQZ-ZCFIWIBFSA-N 1 0 199.206 0.099 10 10 ACCERO COc1cc([C@@H]([NH3+])CO)c(O)cc1C 72197812 168239721 /nfs/dbraw/zinc/23/97/21/168239721.db2.gz MILTVYOKHJPHKH-QMMMGPOBSA-N 1 0 197.234 0.701 10 10 ACCERO COc1ccc(C)c([C@@H]([NH3+])CO)c1O 72197825 168245622 /nfs/dbraw/zinc/24/56/22/168245622.db2.gz HDGVIMLSGDGCRN-ZETCQYMHSA-N 1 0 197.234 0.701 10 10 ACCERO COc1ccc(C)c([C@H]([NH3+])CO)c1O 72197824 168245809 /nfs/dbraw/zinc/24/58/09/168245809.db2.gz HDGVIMLSGDGCRN-SSDOTTSWSA-N 1 0 197.234 0.701 10 10 ACCERO COc1ccc(C)c([C@H]([NH3+])CN)c1O 72200495 168246483 /nfs/dbraw/zinc/24/64/83/168246483.db2.gz FGUBEMWMGFCZQB-SSDOTTSWSA-N 1 0 196.250 0.668 10 10 ACCERO COc1ccc(C)c([C@@H]([NH3+])CN)c1O 72200496 168246625 /nfs/dbraw/zinc/24/66/25/168246625.db2.gz FGUBEMWMGFCZQB-ZETCQYMHSA-N 1 0 196.250 0.668 10 10 ACCERO COc1ccc(CC[NH3+])c(O)c1O 44399178 168249943 /nfs/dbraw/zinc/24/99/43/168249943.db2.gz IZPVIGUKDTXBNK-UHFFFAOYSA-N 1 0 183.207 0.608 10 10 ACCERO COc1ccc(C[C@@H](C)[NH3+])c(O)c1O 44463395 168250906 /nfs/dbraw/zinc/25/09/06/168250906.db2.gz PTZDVCPKEACUDG-ZCFIWIBFSA-N 1 0 197.234 0.996 10 10 ACCERO COc1ccc(C[C@H](C)[NH3+])c(O)c1O 44463394 168250954 /nfs/dbraw/zinc/25/09/54/168250954.db2.gz PTZDVCPKEACUDG-LURJTMIESA-N 1 0 197.234 0.996 10 10 ACCERO COc1ccc(CNCC[NH3+])c(O)c1 44375090 168251893 /nfs/dbraw/zinc/25/18/93/168251893.db2.gz UPIQVKHXZGECNK-UHFFFAOYSA-N 1 0 196.250 0.449 10 10 ACCERO COc1ccc(F)c(C[NH3+])c1O 82855403 168252377 /nfs/dbraw/zinc/25/23/77/168252377.db2.gz OMLNHYSTAVYCIH-UHFFFAOYSA-N 1 0 171.171 0.999 10 10 ACCERO COc1ccc([C@@H]([NH3+])CO)c(O)c1 72197475 168258407 /nfs/dbraw/zinc/25/84/07/168258407.db2.gz WRVXBHQZFOLCHZ-QMMMGPOBSA-N 1 0 183.207 0.393 10 10 ACCERO COc1ccc([C@@H]([NH3+])CN)c(O)c1 72200174 168258549 /nfs/dbraw/zinc/25/85/49/168258549.db2.gz CQPSDQYOPSBZMC-QMMMGPOBSA-N 1 0 182.223 0.359 10 10 ACCERO COc1ccc([C@H]([NH3+])CCO)c(O)c1 44232134 168258771 /nfs/dbraw/zinc/25/87/71/168258771.db2.gz WQXNHEFENFAGJG-SECBINFHSA-N 1 0 197.234 0.783 10 10 ACCERO COc1ccc([C@H]([NH3+])CO)c(O)c1 72197474 168258898 /nfs/dbraw/zinc/25/88/98/168258898.db2.gz WRVXBHQZFOLCHZ-MRVPVSSYSA-N 1 0 183.207 0.393 10 10 ACCERO COc1ccc([C@H]([NH3+])CN)c(O)c1 72200173 168259382 /nfs/dbraw/zinc/25/93/82/168259382.db2.gz CQPSDQYOPSBZMC-MRVPVSSYSA-N 1 0 182.223 0.359 10 10 ACCERO COc1cccc(O)c1[C@@H]([NH3+])CN 72200186 168270611 /nfs/dbraw/zinc/27/06/11/168270611.db2.gz OHJAVTSIXWZBRY-LURJTMIESA-N 1 0 182.223 0.359 10 10 ACCERO COc1cccc(O)c1[C@@H]([NH3+])CO 72197489 168270621 /nfs/dbraw/zinc/27/06/21/168270621.db2.gz LDYGIRDIFDYFJT-LURJTMIESA-N 1 0 183.207 0.393 10 10 ACCERO COc1cccc([C@@H]([NH3+])CO)c1O 72197473 168271169 /nfs/dbraw/zinc/27/11/69/168271169.db2.gz UKIURAQTTNJVFG-ZETCQYMHSA-N 1 0 183.207 0.393 10 10 ACCERO COc1cccc(O)c1[C@H]([NH3+])CN 72200185 168271241 /nfs/dbraw/zinc/27/12/41/168271241.db2.gz OHJAVTSIXWZBRY-ZCFIWIBFSA-N 1 0 182.223 0.359 10 10 ACCERO COc1cccc(O)c1[C@H]([NH3+])CO 72197488 168271335 /nfs/dbraw/zinc/27/13/35/168271335.db2.gz LDYGIRDIFDYFJT-ZCFIWIBFSA-N 1 0 183.207 0.393 10 10 ACCERO COc1cccc([C@@H]([NH3+])CN)c1O 72200172 168271725 /nfs/dbraw/zinc/27/17/25/168271725.db2.gz UOWXCVKTZHOWFA-ZETCQYMHSA-N 1 0 182.223 0.359 10 10 ACCERO COc1cccc([C@H]([NH3+])CN)c1O 72200171 168272897 /nfs/dbraw/zinc/27/28/97/168272897.db2.gz UOWXCVKTZHOWFA-SSDOTTSWSA-N 1 0 182.223 0.359 10 10 ACCERO COc1cccc([C@H]([NH3+])CO)c1O 72197472 168272939 /nfs/dbraw/zinc/27/29/39/168272939.db2.gz UKIURAQTTNJVFG-SSDOTTSWSA-N 1 0 183.207 0.393 10 10 ACCERO COc1cccc([C@H]([NH3+])CCO)c1O 44232098 168273113 /nfs/dbraw/zinc/27/31/13/168273113.db2.gz RUFMGNQESPEFBT-MRVPVSSYSA-N 1 0 197.234 0.783 10 10 ACCERO C[C@@H](CO)[NH2+]Cc1ccc(O)cc1O 35603487 168350417 /nfs/dbraw/zinc/35/04/17/168350417.db2.gz BNYJAIXYWXNVNH-ZETCQYMHSA-N 1 0 197.234 0.568 10 10 ACCERO C[C@@H](CO)[NH2+]Cc1ccc(O)c(O)c1 35603580 168351199 /nfs/dbraw/zinc/35/11/99/168351199.db2.gz MWSATPMECPICIQ-ZETCQYMHSA-N 1 0 197.234 0.568 10 10 ACCERO C[C@@H](CO)[NH2+]Cc1cccc(O)c1O 41049418 168351671 /nfs/dbraw/zinc/35/16/71/168351671.db2.gz WHNVTBDSTZXTJX-ZETCQYMHSA-N 1 0 197.234 0.568 10 10 ACCERO C[C@@H]([NH3+])CN1C(=O)CSC1=S 83591298 168362382 /nfs/dbraw/zinc/36/23/82/168362382.db2.gz NRRDHXYZXDWOAB-SCSAIBSYSA-N 1 0 190.293 0.194 10 10 ACCERO C[C@@H]([NH3+])Cc1cc(O)c(O)cc1O 3599026 168363935 /nfs/dbraw/zinc/36/39/35/168363935.db2.gz FWNNQQDQXAMXMK-RXMQYKEDSA-N 1 0 183.207 0.693 10 10 ACCERO C[C@@H]([NH3+])Cc1ccc(O)c(O)c1O 33861551 168364075 /nfs/dbraw/zinc/36/40/75/168364075.db2.gz QJCIMIKEJDFSCS-RXMQYKEDSA-N 1 0 183.207 0.693 10 10 ACCERO C[C@@H]([NH3+])Cc1cccc(O)c1O 44410296 168364821 /nfs/dbraw/zinc/36/48/21/168364821.db2.gz LVEGUMBVRKKRQA-ZCFIWIBFSA-N 1 0 167.208 0.988 10 10 ACCERO C[C@@H]([NH3+])Cc1cc(O)c(O)c(O)c1 33861506 168365029 /nfs/dbraw/zinc/36/50/29/168365029.db2.gz GYQMECTUTWANKQ-RXMQYKEDSA-N 1 0 183.207 0.693 10 10 ACCERO C[C@@H]([NH3+])Cc1cc(O)c(O)cc1N 5141739 168365161 /nfs/dbraw/zinc/36/51/61/168365161.db2.gz PATKONGWKTXWGG-RXMQYKEDSA-N 1 0 182.223 0.570 10 10 ACCERO C[C@@H]([NH3+])c1c(O)cc(O)cc1O 71452054 168367857 /nfs/dbraw/zinc/36/78/57/168367857.db2.gz WQAQHGZENQYBDP-SCSAIBSYSA-N 1 0 169.180 0.823 10 10 ACCERO C[C@@H]([NH3+])c1cc(O)c(O)c(O)c1 83591183 168370653 /nfs/dbraw/zinc/37/06/53/168370653.db2.gz DITMLSQJKUUXIX-SCSAIBSYSA-N 1 0 169.180 0.823 10 10 ACCERO C[C@@H]([NH3+])c1ccc(O)c(O)c1O 71452009 168370791 /nfs/dbraw/zinc/37/07/91/168370791.db2.gz XLBBOZCOFVBBSO-SCSAIBSYSA-N 1 0 169.180 0.823 10 10 ACCERO C[C@@H]([NH2+]CCO)c1ccc(O)cc1O 20597055 168380287 /nfs/dbraw/zinc/38/02/87/168380287.db2.gz RKRNCGAIBNZQFE-SSDOTTSWSA-N 1 0 197.234 0.741 10 10 ACCERO C[C@@H]([NH2+]CCN)c1ccc(O)cc1O 37712403 168380552 /nfs/dbraw/zinc/38/05/52/168380552.db2.gz WCMLGODEQXDLDR-SSDOTTSWSA-N 1 0 196.250 0.707 10 10 ACCERO C[C@@H](NCC[NH3+])c1cc(O)ccc1O 37712446 168380610 /nfs/dbraw/zinc/38/06/10/168380610.db2.gz LZCWMYIZHVRYRR-SSDOTTSWSA-N 1 0 196.250 0.707 10 10 ACCERO C[C@@H]([NH2+]CCO)c1cc(O)ccc1O 20597029 168381062 /nfs/dbraw/zinc/38/10/62/168381062.db2.gz HBPZSSIMCFQIJR-SSDOTTSWSA-N 1 0 197.234 0.741 10 10 ACCERO C[C@@H](O)CN(C)c1ccc(C[NH3+])cc1 51816692 168391763 /nfs/dbraw/zinc/39/17/63/168391763.db2.gz WQKOQCDQJLYNFN-SECBINFHSA-N 1 0 194.278 0.962 10 10 ACCERO C[C@@H](O)C[NH2+]Cc1ccc(O)cc1O 35602068 168395542 /nfs/dbraw/zinc/39/55/42/168395542.db2.gz YSZSANNBTKCWEH-SSDOTTSWSA-N 1 0 197.234 0.568 10 10 ACCERO C[C@@H](O)C[NH2+]Cc1ccc(O)c(O)c1 35112464 168395594 /nfs/dbraw/zinc/39/55/94/168395594.db2.gz SPQGPMOLJNVYDO-SSDOTTSWSA-N 1 0 197.234 0.568 10 10 ACCERO C[C@@H](O)C[NH2+]Cc1cccc(O)c1O 41049417 168396492 /nfs/dbraw/zinc/39/64/92/168396492.db2.gz UCPRZNOLWVBWJX-SSDOTTSWSA-N 1 0 197.234 0.568 10 10 ACCERO C[C@H]([NH3+])Cc1cc(O)c(O)cc1O 3599025 168550109 /nfs/dbraw/zinc/55/01/09/168550109.db2.gz FWNNQQDQXAMXMK-YFKPBYRVSA-N 1 0 183.207 0.693 10 10 ACCERO C[C@H]([NH3+])Cc1cc(O)c(O)cc1N 5141548 168550138 /nfs/dbraw/zinc/55/01/38/168550138.db2.gz PATKONGWKTXWGG-YFKPBYRVSA-N 1 0 182.223 0.570 10 10 ACCERO C[C@H]([NH3+])Cc1cccc(O)c1O 44410293 168550994 /nfs/dbraw/zinc/55/09/94/168550994.db2.gz LVEGUMBVRKKRQA-LURJTMIESA-N 1 0 167.208 0.988 10 10 ACCERO C[C@H](O)CN(C)c1ccc(C[NH3+])cc1 51816691 168577530 /nfs/dbraw/zinc/57/75/30/168577530.db2.gz WQKOQCDQJLYNFN-VIFPVBQESA-N 1 0 194.278 0.962 10 10 ACCERO Cc1c(F)ccc([C@H]([NH3+])CO)c1O 72197538 168713385 /nfs/dbraw/zinc/71/33/85/168713385.db2.gz YRHAHRSAVMZECN-MRVPVSSYSA-N 1 0 185.198 0.832 10 10 ACCERO Cc1cc(C[NH3+])ccc1N(C)CCO 37899047 168754690 /nfs/dbraw/zinc/75/46/90/168754690.db2.gz CFLMGEWITBMXHY-UHFFFAOYSA-N 1 0 194.278 0.882 10 10 ACCERO Cc1cc(N)c(O)c([C@H]([NH3+])CO)c1 72197470 168764545 /nfs/dbraw/zinc/76/45/45/168764545.db2.gz SMGNQVYFIZQLFJ-MRVPVSSYSA-N 1 0 182.223 0.275 10 10 ACCERO Cc1ccc([C@H]([NH3+])CO)c(O)c1 72197278 168841694 /nfs/dbraw/zinc/84/16/94/168841694.db2.gz UEQGTBNKGUXJPW-MRVPVSSYSA-N 1 0 167.208 0.693 10 10 ACCERO Cc1ccc([C@H]([NH3+])CN)c(O)c1F 72200225 168842769 /nfs/dbraw/zinc/84/27/69/168842769.db2.gz VKIHKGFHMZXFFX-SSDOTTSWSA-N 1 0 184.214 0.798 10 10 ACCERO NC(=[NH2+])N1CCc2cccc(O)c2C1 6093826 169137424 /nfs/dbraw/zinc/13/74/24/169137424.db2.gz GNHPFQJFGPVJNU-UHFFFAOYSA-N 1 0 191.234 0.644 10 10 in-vitro ACCERO NC(=[NH2+])Cc1ccc(O)c(O)c1 6091848 169137448 /nfs/dbraw/zinc/13/74/48/169137448.db2.gz BUWZJWAQZANSHV-UHFFFAOYSA-N 1 0 166.180 0.576 10 10 ACCERO NC(=[NH2+])NC=Cc1ccc(O)c(O)c1 3953 169137465 /nfs/dbraw/zinc/13/74/65/169137465.db2.gz QASQNKBXRDUNSE-ONEGZZNKSA-N 1 0 193.206 0.552 10 10 ACCERO NC(=[NH2+])Cc1ccc(N)cc1 33639712 169138022 /nfs/dbraw/zinc/13/80/22/169138022.db2.gz XWRMIJNMHVSCLK-UHFFFAOYSA-N 1 0 149.197 0.747 10 10 ACCERO NC(=O)C[C@@H]([NH3+])c1cc(F)ccc1O 44253084 169153057 /nfs/dbraw/zinc/15/30/57/169153057.db2.gz PJNZFTSJZZGPBK-SSDOTTSWSA-N 1 0 198.197 0.407 10 10 ACCERO NC(=O)C[C@@H]([NH3+])c1ccccc1O 44250387 169153184 /nfs/dbraw/zinc/15/31/84/169153184.db2.gz DMFWKJOAATUKIJ-SSDOTTSWSA-N 1 0 180.207 0.267 10 10 ACCERO NC(=O)C[C@H]([NH3+])c1ccccc1O 44250389 169154448 /nfs/dbraw/zinc/15/44/48/169154448.db2.gz DMFWKJOAATUKIJ-ZETCQYMHSA-N 1 0 180.207 0.267 10 10 ACCERO NC(=O)C[C@H]([NH3+])c1cc(F)ccc1O 44253087 169155160 /nfs/dbraw/zinc/15/51/60/169155160.db2.gz PJNZFTSJZZGPBK-ZETCQYMHSA-N 1 0 198.197 0.407 10 10 ACCERO [NH2+]=C1NCc2c(ccc(O)c2O)N1 27751060 169172589 /nfs/dbraw/zinc/17/25/89/169172589.db2.gz CAZVZPGQJCDSNY-UHFFFAOYSA-N 1 0 179.179 0.147 10 10 ACCERO [NH3+]C1Cc2cc(O)c(O)cc2C1 29229119 169173743 /nfs/dbraw/zinc/17/37/43/169173743.db2.gz MTDARFGDCNHWEK-UHFFFAOYSA-N 1 0 165.192 0.524 10 10 ACCERO [NH3+]CC(=O)NCc1cc(F)ccc1O 83342869 169174415 /nfs/dbraw/zinc/17/44/15/169174415.db2.gz VNFCYULOQPGRCH-UHFFFAOYSA-N 1 0 198.197 0.106 10 10 ACCERO [NH3+]CC(=O)NCc1cccc(F)c1O 83342871 169175636 /nfs/dbraw/zinc/17/56/36/169175636.db2.gz WAIXPXNBAZNVJJ-UHFFFAOYSA-N 1 0 198.197 0.106 10 10 ACCERO [NH3+]CCC(=O)c1ccc(O)c(O)c1 82873290 169178958 /nfs/dbraw/zinc/17/89/58/169178958.db2.gz AFSNWXAOOQDAAN-UHFFFAOYSA-N 1 0 181.191 0.629 10 10 ACCERO [NH3+]CCC=S 34478262 169179660 /nfs/dbraw/zinc/17/96/60/169179660.db2.gz QSMWXPGWHOTKAA-UHFFFAOYSA-N 1 0 89.163 0.335 10 10 ACCERO [NH3+]CCCc1ccc(O)c(O)c1O 33861549 169186113 /nfs/dbraw/zinc/18/61/13/169186113.db2.gz IILXZIYKWSWLLC-UHFFFAOYSA-N 1 0 183.207 0.695 10 10 ACCERO [NH3+]CCCc1cc(O)c(O)cc1O 44279526 169186329 /nfs/dbraw/zinc/18/63/29/169186329.db2.gz MRZZHFSRXTYAHK-UHFFFAOYSA-N 1 0 183.207 0.695 10 10 ACCERO NCC[NH2+]CCc1ccc(O)c(O)c1 28259130 169189577 /nfs/dbraw/zinc/18/95/77/169189577.db2.gz SSDDWAKTZXWKHJ-UHFFFAOYSA-N 1 0 196.250 0.189 10 10 ACCERO [NH3+]CCNCc1cccc(O)c1O 48678673 169190661 /nfs/dbraw/zinc/19/06/61/169190661.db2.gz FCXSYKFGCXTXMY-UHFFFAOYSA-N 1 0 182.223 0.146 10 10 ACCERO [NH3+]CCNCc1ccc(O)c(O)c1 28259141 169190947 /nfs/dbraw/zinc/19/09/47/169190947.db2.gz NLJKQNVFTONJNB-UHFFFAOYSA-N 1 0 182.223 0.146 10 10 ACCERO [NH3+]CCNCc1ccc(O)cc1O 37712338 169191300 /nfs/dbraw/zinc/19/13/00/169191300.db2.gz AJAIRMSCVYWRQR-UHFFFAOYSA-N 1 0 182.223 0.146 10 10 ACCERO [NH3+]CCSCc1c[nH]cn1 39256537 169192282 /nfs/dbraw/zinc/19/22/82/169192282.db2.gz CNMUGSJVSYLQOX-UHFFFAOYSA-N 1 0 157.242 0.602 10 10 ACCERO [NH3+]CC[C@@H](O)c1ccc(O)c(O)c1 82875632 169192784 /nfs/dbraw/zinc/19/27/84/169192784.db2.gz GBTKPTAZJPGVEZ-SSDOTTSWSA-N 1 0 183.207 0.480 10 10 ACCERO [NH3+]CC[C@H](O)c1ccc(O)c(O)c1 82875633 169195195 /nfs/dbraw/zinc/19/51/95/169195195.db2.gz GBTKPTAZJPGVEZ-ZETCQYMHSA-N 1 0 183.207 0.480 10 10 ACCERO [NH3+]CCc1cc(O)c(O)cc1[S-] 34599481 169196666 /nfs/dbraw/zinc/19/66/66/169196666.db2.gz BXYIJNMKWHWMAC-UHFFFAOYSA-N 1 0 185.248 0.888 10 10 ACCERO Nc1cc(O)c(O)cc1CC[NH3+] 5161609 169196803 /nfs/dbraw/zinc/19/68/03/169196803.db2.gz JOMLIKNXFZFNRZ-UHFFFAOYSA-N 1 0 168.196 0.181 10 10 ACCERO [NH3+]CCc1ccc(O)c(O)c1F 3630879 169197724 /nfs/dbraw/zinc/19/77/24/169197724.db2.gz SBSPPLWHVUCFSB-UHFFFAOYSA-N 1 0 171.171 0.738 10 10 ACCERO [NH3+]CCc1nc2c([nH]1)CSCC2 74284625 169200052 /nfs/dbraw/zinc/20/00/52/169200052.db2.gz NNHHGECNYUCNEC-UHFFFAOYSA-N 1 0 183.280 0.700 10 10 ACCERO [NH3+]CCc1nc2cc(O)c(O)cc2o1 82387576 169200993 /nfs/dbraw/zinc/20/09/93/169200993.db2.gz XZHHYASHCDMAJN-UHFFFAOYSA-N 1 0 194.190 0.740 10 10 ACCERO NC[C@@H]([NH3+])c1c(O)cccc1O 72200029 169202368 /nfs/dbraw/zinc/20/23/68/169202368.db2.gz MYNFQXQKEZLNMZ-RXMQYKEDSA-N 1 0 168.196 0.056 10 10 ACCERO N[C@H](C[NH3+])c1ccc(O)c(O)c1 19359783 169202685 /nfs/dbraw/zinc/20/26/85/169202685.db2.gz YGHYOKFGHPJEHE-ZCFIWIBFSA-N 1 0 168.196 0.056 10 10 ACCERO NC[C@@H]([NH3+])c1c(F)ccc(N)c1O 72200257 169202714 /nfs/dbraw/zinc/20/27/14/169202714.db2.gz PJYZQSBEONPCKP-ZCFIWIBFSA-N 1 0 185.202 0.072 10 10 ACCERO NC[C@@H]([NH3+])c1ccc(O)cc1O 44469321 169203002 /nfs/dbraw/zinc/20/30/02/169203002.db2.gz HWZIZHSHPVGHNS-SSDOTTSWSA-N 1 0 168.196 0.056 10 10 ACCERO NC[C@@H]([NH3+])c1cc(N)c(F)cc1O 72200251 169203224 /nfs/dbraw/zinc/20/32/24/169203224.db2.gz HPJGWNQVYNKHCF-SSDOTTSWSA-N 1 0 185.202 0.072 10 10 ACCERO NC[C@@H]([NH3+])c1cc2[nH]ccc2cc1O 72200353 169203264 /nfs/dbraw/zinc/20/32/64/169203264.db2.gz YLWIODIHHXWSPV-MRVPVSSYSA-N 1 0 191.234 0.832 10 10 ACCERO NC[C@@H]([NH3+])c1ccccc1O 59157220 169203308 /nfs/dbraw/zinc/20/33/08/169203308.db2.gz CZNXCYVFIHHKSZ-SSDOTTSWSA-N 1 0 152.197 0.351 10 10 ACCERO NC[C@@H]([NH3+])c1cc(F)cc(N)c1O 72200255 169203444 /nfs/dbraw/zinc/20/34/44/169203444.db2.gz ISUNXPCMPSJNED-SSDOTTSWSA-N 1 0 185.202 0.072 10 10 ACCERO NC[C@@H]([NH3+])c1ccc2[nH]ccc2c1O 72200355 169203530 /nfs/dbraw/zinc/20/35/30/169203530.db2.gz RBFDSXQGQKSALR-MRVPVSSYSA-N 1 0 191.234 0.832 10 10 ACCERO NC[C@@H]([NH3+])c1cc(O)ccc1O 72200027 169203668 /nfs/dbraw/zinc/20/36/68/169203668.db2.gz BUHVZQROQMCRCD-SSDOTTSWSA-N 1 0 168.196 0.056 10 10 ACCERO NC[C@@H]([NH3+])c1cc(F)ccc1O 72200069 169203997 /nfs/dbraw/zinc/20/39/97/169203997.db2.gz CRXWQPLYVYWFPC-SSDOTTSWSA-N 1 0 170.187 0.490 10 10 ACCERO NC[C@@H]([NH3+])c1cc(N)cc(F)c1O 72200253 169204021 /nfs/dbraw/zinc/20/40/21/169204021.db2.gz HTMUMTYYEMKPHK-SSDOTTSWSA-N 1 0 185.202 0.072 10 10 ACCERO [NH3+]C[C@@H](O)CSc1nccs1 40676978 169204249 /nfs/dbraw/zinc/20/42/49/169204249.db2.gz BXLNKNUQRJDYRV-RXMQYKEDSA-N 1 0 190.293 0.555 10 10 ACCERO [NH3+]C[C@@H](O)c1ccc(O)c(O)c1F 6091770 169204279 /nfs/dbraw/zinc/20/42/79/169204279.db2.gz FOTRTWXNJQSQJS-ZCFIWIBFSA-N 1 0 187.170 0.229 10 10 in-vitro ACCERO [NH3+]C[C@@H](O)c1cc(O)c(O)c(F)c1 11422354 169205141 /nfs/dbraw/zinc/20/51/41/169205141.db2.gz CMXBGHSRBYAOPP-SSDOTTSWSA-N 1 0 187.170 0.229 10 10 ACCERO Nc1ccc(C[C@H](O)C[NH3+])cc1 76165625 169205475 /nfs/dbraw/zinc/20/54/75/169205475.db2.gz CYLNZCHNMMYBKS-VIFPVBQESA-N 1 0 166.224 0.131 10 10 ACCERO [NH3+]C[C@@H]1Cc2cc(O)c(O)cc21 29207871 169210521 /nfs/dbraw/zinc/21/05/21/169210521.db2.gz HDAUSHHYPMFDBA-LURJTMIESA-N 1 0 165.192 0.696 10 10 ACCERO [NH3+]C[C@@H]1NCCc2cc(O)c(O)cc21 27560997 169210635 /nfs/dbraw/zinc/21/06/35/169210635.db2.gz BYPHSSCYRUMHGD-QMMMGPOBSA-N 1 0 194.234 0.243 10 10 ACCERO [NH3+]C[C@@H]1Cc2c1ccc(O)c2O 29208953 169210734 /nfs/dbraw/zinc/21/07/34/169210734.db2.gz WRACRVBNRQJLAA-YFKPBYRVSA-N 1 0 165.192 0.696 10 10 ACCERO NC[C@H]([NH3+])c1cc(O)ccc1O 72200028 169212223 /nfs/dbraw/zinc/21/22/23/169212223.db2.gz BUHVZQROQMCRCD-ZETCQYMHSA-N 1 0 168.196 0.056 10 10 ACCERO NC[C@H]([NH3+])c1cc(N)cc(F)c1O 72200254 169212241 /nfs/dbraw/zinc/21/22/41/169212241.db2.gz HTMUMTYYEMKPHK-ZETCQYMHSA-N 1 0 185.202 0.072 10 10 ACCERO N[C@@H](C[NH3+])c1ccc(O)c(O)c1 22029606 169212433 /nfs/dbraw/zinc/21/24/33/169212433.db2.gz YGHYOKFGHPJEHE-LURJTMIESA-N 1 0 168.196 0.056 10 10 ACCERO Nc1ccc(C[C@@H](O)C[NH3+])cc1 76165626 169212492 /nfs/dbraw/zinc/21/24/92/169212492.db2.gz CYLNZCHNMMYBKS-SECBINFHSA-N 1 0 166.224 0.131 10 10 ACCERO [NH3+]C[C@H](O)CSc1nccs1 40676980 169212527 /nfs/dbraw/zinc/21/25/27/169212527.db2.gz BXLNKNUQRJDYRV-YFKPBYRVSA-N 1 0 190.293 0.555 10 10 ACCERO NC[C@H]([NH3+])c1c(F)ccc(N)c1O 72200258 169212745 /nfs/dbraw/zinc/21/27/45/169212745.db2.gz PJYZQSBEONPCKP-LURJTMIESA-N 1 0 185.202 0.072 10 10 ACCERO NC[C@H]([NH3+])c1c(O)cccc1O 72200030 169212787 /nfs/dbraw/zinc/21/27/87/169212787.db2.gz MYNFQXQKEZLNMZ-YFKPBYRVSA-N 1 0 168.196 0.056 10 10 ACCERO NC[C@H]([NH3+])c1ccc2[nH]ccc2c1O 72200356 169213018 /nfs/dbraw/zinc/21/30/18/169213018.db2.gz RBFDSXQGQKSALR-QMMMGPOBSA-N 1 0 191.234 0.832 10 10 ACCERO NC[C@H]([NH3+])c1ccc(O)cc1O 44469324 169213073 /nfs/dbraw/zinc/21/30/73/169213073.db2.gz HWZIZHSHPVGHNS-ZETCQYMHSA-N 1 0 168.196 0.056 10 10 ACCERO NC[C@H]([NH3+])c1ccccc1O 59157222 169213079 /nfs/dbraw/zinc/21/30/79/169213079.db2.gz CZNXCYVFIHHKSZ-ZETCQYMHSA-N 1 0 152.197 0.351 10 10 ACCERO NC[C@H]([NH3+])c1cc(N)c(F)cc1O 72200252 169213125 /nfs/dbraw/zinc/21/31/25/169213125.db2.gz HPJGWNQVYNKHCF-ZETCQYMHSA-N 1 0 185.202 0.072 10 10 ACCERO NC[C@H]([NH3+])c1cc(F)ccc1O 72200070 169213158 /nfs/dbraw/zinc/21/31/58/169213158.db2.gz CRXWQPLYVYWFPC-ZETCQYMHSA-N 1 0 170.187 0.490 10 10 ACCERO NC[C@H]([NH3+])c1cc(F)cc(N)c1O 72200256 169213267 /nfs/dbraw/zinc/21/32/67/169213267.db2.gz ISUNXPCMPSJNED-ZETCQYMHSA-N 1 0 185.202 0.072 10 10 ACCERO NC[C@H]([NH3+])c1cc2[nH]ccc2cc1O 72200354 169213452 /nfs/dbraw/zinc/21/34/52/169213452.db2.gz YLWIODIHHXWSPV-QMMMGPOBSA-N 1 0 191.234 0.832 10 10 ACCERO [NH3+]C[C@H](O)c1cccc(O)c1O 21948871 169213568 /nfs/dbraw/zinc/21/35/68/169213568.db2.gz NAAQLEYZJPJQEG-ZETCQYMHSA-N 1 0 169.180 0.090 10 10 ACCERO [NH3+]C[C@H](O)c1cc(O)c(O)cc1F 2539810 169213923 /nfs/dbraw/zinc/21/39/23/169213923.db2.gz SBUQBFTXTZSRMH-QMMMGPOBSA-N 1 0 187.170 0.229 10 10 in-vivo ACCERO [NH3+]C[C@H](O)c1ccc(O)c(O)c1F 6091773 169214211 /nfs/dbraw/zinc/21/42/11/169214211.db2.gz FOTRTWXNJQSQJS-LURJTMIESA-N 1 0 187.170 0.229 10 10 in-vivo ACCERO [NH3+]C[C@H](O)c1cc(O)c(O)c(F)c1 11422355 169214335 /nfs/dbraw/zinc/21/43/35/169214335.db2.gz CMXBGHSRBYAOPP-ZETCQYMHSA-N 1 0 187.170 0.229 10 10 ACCERO Nc1cccc(O)c1C[NH3+] 95722090 169218446 /nfs/dbraw/zinc/21/84/46/169218446.db2.gz VPRCDALXYCMAML-UHFFFAOYSA-N 1 0 138.170 0.433 10 10 ACCERO [NH3+]Cc1c2[nH]ccnc-2ccc1=O 27652597 169218508 /nfs/dbraw/zinc/21/85/08/169218508.db2.gz FKFKWQZAJMWUNZ-UHFFFAOYSA-N 1 0 175.191 0.794 10 10 ACCERO [NH3+]Cc1c(O)cccc1C=O 95720455 169218533 /nfs/dbraw/zinc/21/85/33/169218533.db2.gz WWXJILFIUYJIIZ-UHFFFAOYSA-N 1 0 151.165 0.663 10 10 ACCERO [NH3+]Cc1cc2c(cc1O)OCO2 49776977 169219922 /nfs/dbraw/zinc/21/99/22/169219922.db2.gz JJWUIWQXVQXTLA-UHFFFAOYSA-N 1 0 167.164 0.580 10 10 ACCERO [NH3+]Cc1cc2c(c(O)c1O)OCC2 82873270 169220326 /nfs/dbraw/zinc/22/03/26/169220326.db2.gz HAXUUPCNNCBGDW-UHFFFAOYSA-N 1 0 181.191 0.491 10 10 ACCERO [NH3+]Cc1cc2c(cc1O)CCO2 82851287 169220332 /nfs/dbraw/zinc/22/03/32/169220332.db2.gz MFKODRCMHFKMAX-UHFFFAOYSA-N 1 0 165.192 0.786 10 10 ACCERO [NH3+]Cc1ccc(N2CC[C@H](O)C2)cc1 61709465 169223084 /nfs/dbraw/zinc/22/30/84/169223084.db2.gz HAJDABUADJGUAA-NSHDSACASA-N 1 0 192.262 0.716 10 10 ACCERO [NH3+]Cc1ccc(N2CC[C@@H](O)C2)cc1 61709466 169223661 /nfs/dbraw/zinc/22/36/61/169223661.db2.gz HAJDABUADJGUAA-LLVKDONJSA-N 1 0 192.262 0.716 10 10 ACCERO [NH3+]Cc1cccc(C[NH3+])c1[O-] 39059349 169224561 /nfs/dbraw/zinc/22/45/61/169224561.db2.gz MLFMHFIZZONLJX-UHFFFAOYSA-N 1 0 152.197 0.310 10 10 ACCERO Nc1cccc(C[NH3+])c1O 95723528 169224572 /nfs/dbraw/zinc/22/45/72/169224572.db2.gz DYAZWCHHGDJSNQ-UHFFFAOYSA-N 1 0 138.170 0.433 10 10 ACCERO [NH3+][C@@H](CCO)c1cc(O)c(O)c(O)c1 33861492 169244223 /nfs/dbraw/zinc/24/42/23/169244223.db2.gz IQMBLAMZAVQHMF-LURJTMIESA-N 1 0 199.206 0.186 10 10 ACCERO [NH3+][C@@H](CCO)c1ccccc1O 44232071 169244481 /nfs/dbraw/zinc/24/44/81/169244481.db2.gz KBFDSMCCYBBRPC-QMMMGPOBSA-N 1 0 167.208 0.774 10 10 ACCERO [NH3+][C@@H](CCO)c1cc(F)ccc1O 44234227 169244789 /nfs/dbraw/zinc/24/47/89/169244789.db2.gz YBKWSNINMDEVKF-QMMMGPOBSA-N 1 0 185.198 0.914 10 10 ACCERO [NH3+][C@@H](CCO)c1ccc(O)cc1O 44232675 169245043 /nfs/dbraw/zinc/24/50/43/169245043.db2.gz SUJHLFKFJCAZNE-QMMMGPOBSA-N 1 0 183.207 0.480 10 10 ACCERO [NH3+][C@@H](CCO)c1ccc(O)c(O)c1 44198009 169245073 /nfs/dbraw/zinc/24/50/73/169245073.db2.gz SMJTWQITMCXIKT-ZETCQYMHSA-N 1 0 183.207 0.480 10 10 ACCERO [NH3+][C@@H](CO)c1c(O)cccc1O 72197309 169245354 /nfs/dbraw/zinc/24/53/54/169245354.db2.gz KYJTUYXAMPWUDJ-YFKPBYRVSA-N 1 0 169.180 0.090 10 10 ACCERO [NH3+][C@@H](CO)c1ccc(O)c(O)c1 72197301 169245478 /nfs/dbraw/zinc/24/54/78/169245478.db2.gz ANSZATXVVUZASJ-LURJTMIESA-N 1 0 169.180 0.090 10 10 ACCERO [NH3+][C@@H](CO)c1cccc(O)c1O 72197307 169245596 /nfs/dbraw/zinc/24/55/96/169245596.db2.gz UCEYGZDCHHZQAJ-LURJTMIESA-N 1 0 169.180 0.090 10 10 ACCERO [NH3+][C@@H](CO)c1cc(F)ccc1O 72197351 169246263 /nfs/dbraw/zinc/24/62/63/169246263.db2.gz CHCIOONVAWWDES-ZETCQYMHSA-N 1 0 171.171 0.523 10 10 ACCERO [NH3+][C@@H](CO)c1cc2[nH]ccc2cc1O 72197680 169246390 /nfs/dbraw/zinc/24/63/90/169246390.db2.gz WSXSSBHVJXJFFE-QMMMGPOBSA-N 1 0 192.218 0.866 10 10 ACCERO [NH3+][C@@H](CO)c1ccc2[nH]ccc2c1O 72197682 169246668 /nfs/dbraw/zinc/24/66/68/169246668.db2.gz NOWVWLQJRBWWBB-QMMMGPOBSA-N 1 0 192.218 0.866 10 10 ACCERO [NH3+][C@@H](CO)c1cc(O)ccc1O 72197299 169246742 /nfs/dbraw/zinc/24/67/42/169246742.db2.gz DXOPCURXIBLUGV-ZETCQYMHSA-N 1 0 169.180 0.090 10 10 ACCERO [NH3+][C@@H](CO)c1ccc(O)cc1O 72197303 169246805 /nfs/dbraw/zinc/24/68/05/169246805.db2.gz CKYMQDFMEJIGMS-ZETCQYMHSA-N 1 0 169.180 0.090 10 10 ACCERO [NH3+][C@@H](O)c1ccc(O)c(O)c1 28772289 169247425 /nfs/dbraw/zinc/24/74/25/169247425.db2.gz GMORFPHURZEPSE-ZETCQYMHSA-N 1 0 155.153 0.047 10 10 ACCERO [NH3+][C@@H]1CC(=O)N[C@H]1c1ccccc1O 76635379 169250503 /nfs/dbraw/zinc/25/05/03/169250503.db2.gz WRTCHNPDLDJCEF-XCBNKYQSSA-N 1 0 192.218 0.281 10 10 ACCERO [NH3+][C@@H]1CC(=O)N[C@@H]1c1ccccc1O 76635377 169250577 /nfs/dbraw/zinc/25/05/77/169250577.db2.gz WRTCHNPDLDJCEF-GMSGAONNSA-N 1 0 192.218 0.281 10 10 ACCERO [NH3+][C@@H]1CCc2c(ccc(O)c2O)C1 5784460 169255204 /nfs/dbraw/zinc/25/52/04/169255204.db2.gz FSMRTTIHBZCVJG-SSDOTTSWSA-N 1 0 179.219 0.914 10 10 ACCERO [NH3+][C@@H]1CCc2c(ccc(O)c2O)[C@@H]1O 39212983 169255256 /nfs/dbraw/zinc/25/52/56/169255256.db2.gz RJQPTDPYKKHYSV-APPZFPTMSA-N 1 0 195.218 0.405 10 10 ACCERO [NH3+][C@@H]1CCc2cc(O)c(O)cc2[C@H]1O 11422290 169255355 /nfs/dbraw/zinc/25/53/55/169255355.db2.gz DTKDYAXITHKMGK-GMSGAONNSA-N 1 0 195.218 0.405 10 10 ACCERO [NH3+][C@@H]1CCc2c(ccc(O)c2O)[C@H]1O 11422302 169255402 /nfs/dbraw/zinc/25/54/02/169255402.db2.gz RJQPTDPYKKHYSV-VXNVDRBHSA-N 1 0 195.218 0.405 10 10 ACCERO [NH3+][C@@H]1CCc2cc(O)c(O)cc2C1=O 105601672 169255452 /nfs/dbraw/zinc/25/54/52/169255452.db2.gz ZVCAKTLRYJNICY-SSDOTTSWSA-N 1 0 193.202 0.554 10 10 ACCERO [NH3+][C@@H]1COc2cc(O)c(O)cc2C1 28763870 169256689 /nfs/dbraw/zinc/25/66/89/169256689.db2.gz OVHHRQKKSBBVQF-LURJTMIESA-N 1 0 181.191 0.360 10 10 ACCERO [NH3+][C@@H]1C[C@@H]1c1ccc(O)c(O)c1 164278170 169258071 /nfs/dbraw/zinc/25/80/71/169258071.db2.gz YZVQPNOCOJHXGZ-RNFRBKRXSA-N 1 0 165.192 0.912 10 10 ACCERO [NH3+][C@@H]1Cc2ccc(O)c(O)c2C1 3604593 169259322 /nfs/dbraw/zinc/25/93/22/169259322.db2.gz KRZUYDLXBYUQGK-ZCFIWIBFSA-N 1 0 165.192 0.524 10 10 ACCERO [NH3+][C@@H]1C[C@H]1c1ccc(O)c(O)c1 72283474 169260050 /nfs/dbraw/zinc/26/00/50/169260050.db2.gz YZVQPNOCOJHXGZ-NKWVEPMBSA-N 1 0 165.192 0.912 10 10 ACCERO [NH3+][C@H](CCO)c1ccc(O)c(O)c1 2530256 169264851 /nfs/dbraw/zinc/26/48/51/169264851.db2.gz SMJTWQITMCXIKT-SSDOTTSWSA-N 1 0 183.207 0.480 10 10 ACCERO [NH3+][C@H](CCO)c1ccc(O)cc1O 44232672 169264944 /nfs/dbraw/zinc/26/49/44/169264944.db2.gz SUJHLFKFJCAZNE-MRVPVSSYSA-N 1 0 183.207 0.480 10 10 ACCERO [NH3+][C@H](CCO)c1cc(O)c(O)c(O)c1 33861491 169264963 /nfs/dbraw/zinc/26/49/63/169264963.db2.gz IQMBLAMZAVQHMF-ZCFIWIBFSA-N 1 0 199.206 0.186 10 10 ACCERO [NH3+][C@H](CCO)c1ccccc1O 44232067 169265279 /nfs/dbraw/zinc/26/52/79/169265279.db2.gz KBFDSMCCYBBRPC-MRVPVSSYSA-N 1 0 167.208 0.774 10 10 ACCERO [NH3+][C@H](CCO)c1cc(F)ccc1O 44234223 169265388 /nfs/dbraw/zinc/26/53/88/169265388.db2.gz YBKWSNINMDEVKF-MRVPVSSYSA-N 1 0 185.198 0.914 10 10 ACCERO [NH3+][C@H](CCO)c1cc(O)ccc1O 44232173 169265453 /nfs/dbraw/zinc/26/54/53/169265453.db2.gz JGDNKZWEPDXMJB-MRVPVSSYSA-N 1 0 183.207 0.480 10 10 ACCERO [NH3+][C@H](CCO)c1cccc(O)c1O 44232114 169265571 /nfs/dbraw/zinc/26/55/71/169265571.db2.gz AAWKWDVSZQSUHT-SSDOTTSWSA-N 1 0 183.207 0.480 10 10 ACCERO [NH3+][C@H](CCO)c1cc(O)c(O)cc1O 44232771 169265651 /nfs/dbraw/zinc/26/56/51/169265651.db2.gz IDVGZOGPROHKBW-ZCFIWIBFSA-N 1 0 199.206 0.186 10 10 ACCERO [NH3+][C@H](CCO)c1ccc(O)c(O)c1O 33861518 169265690 /nfs/dbraw/zinc/26/56/90/169265690.db2.gz KZBZQZDOLNQNOQ-ZCFIWIBFSA-N 1 0 199.206 0.186 10 10 ACCERO [NH3+][C@H](CCO)c1c(O)cc(O)cc1O 44232142 169265898 /nfs/dbraw/zinc/26/58/98/169265898.db2.gz OIIQHNISYRCKGI-ZCFIWIBFSA-N 1 0 199.206 0.186 10 10 ACCERO [NH3+][C@H](CO)c1cc2[nH]ccc2cc1O 72197679 169266085 /nfs/dbraw/zinc/26/60/85/169266085.db2.gz WSXSSBHVJXJFFE-MRVPVSSYSA-N 1 0 192.218 0.866 10 10 ACCERO [NH3+][C@H](CO)c1ccc(O)cc1O 72197302 169266197 /nfs/dbraw/zinc/26/61/97/169266197.db2.gz CKYMQDFMEJIGMS-SSDOTTSWSA-N 1 0 169.180 0.090 10 10 ACCERO [NH3+][C@H](CO)c1c(O)cccc1O 72197308 169266287 /nfs/dbraw/zinc/26/62/87/169266287.db2.gz KYJTUYXAMPWUDJ-RXMQYKEDSA-N 1 0 169.180 0.090 10 10 ACCERO [NH3+][C@H](CO)c1ccc(O)c(O)c1 72197300 169266750 /nfs/dbraw/zinc/26/67/50/169266750.db2.gz ANSZATXVVUZASJ-ZCFIWIBFSA-N 1 0 169.180 0.090 10 10 ACCERO [NH3+][C@H](CO)c1cccc(O)c1O 72197306 169266814 /nfs/dbraw/zinc/26/68/14/169266814.db2.gz UCEYGZDCHHZQAJ-ZCFIWIBFSA-N 1 0 169.180 0.090 10 10 ACCERO [NH3+][C@H](CO)c1ccccc1O 39059426 169267167 /nfs/dbraw/zinc/26/71/67/169267167.db2.gz XVLDHRZCNVRYIN-SSDOTTSWSA-N 1 0 153.181 0.384 10 10 ACCERO [NH3+][C@H](CO)c1cc(O)ccc1O 72197298 169267170 /nfs/dbraw/zinc/26/71/70/169267170.db2.gz DXOPCURXIBLUGV-SSDOTTSWSA-N 1 0 169.180 0.090 10 10 ACCERO [NH3+][C@H](CO)c1ccc2[nH]ccc2c1O 72197681 169267313 /nfs/dbraw/zinc/26/73/13/169267313.db2.gz NOWVWLQJRBWWBB-MRVPVSSYSA-N 1 0 192.218 0.866 10 10 ACCERO [NH3+][C@H](CO)c1cc(F)ccc1O 72197350 169267437 /nfs/dbraw/zinc/26/74/37/169267437.db2.gz CHCIOONVAWWDES-SSDOTTSWSA-N 1 0 171.171 0.523 10 10 ACCERO [NH3+][C@H](O)c1ccc(O)c(O)c1 28772292 169270100 /nfs/dbraw/zinc/27/01/00/169270100.db2.gz GMORFPHURZEPSE-SSDOTTSWSA-N 1 0 155.153 0.047 10 10 ACCERO [NH3+][C@H]1CC(=O)N[C@@H]1c1ccccc1O 76635381 169271041 /nfs/dbraw/zinc/27/10/41/169271041.db2.gz WRTCHNPDLDJCEF-OIBJUYFYSA-N 1 0 192.218 0.281 10 10 ACCERO [NH3+][C@H]1CC(=O)N[C@H]1c1ccccc1O 76635383 169271457 /nfs/dbraw/zinc/27/14/57/169271457.db2.gz WRTCHNPDLDJCEF-XVKPBYJWSA-N 1 0 192.218 0.281 10 10 ACCERO [NH3+][C@H]1CCc2c(ccc(O)c2O)C1 5784462 169275549 /nfs/dbraw/zinc/27/55/49/169275549.db2.gz FSMRTTIHBZCVJG-ZETCQYMHSA-N 1 0 179.219 0.914 10 10 ACCERO [NH3+][C@H]1CCc2c(ccc(O)c2O)[C@@H]1O 39212984 169275585 /nfs/dbraw/zinc/27/55/85/169275585.db2.gz RJQPTDPYKKHYSV-CBAPKCEASA-N 1 0 195.218 0.405 10 10 ACCERO [NH3+][C@H]1CCc2cc(O)c(O)cc2C1=O 75581141 169276075 /nfs/dbraw/zinc/27/60/75/169276075.db2.gz ZVCAKTLRYJNICY-ZETCQYMHSA-N 1 0 193.202 0.554 10 10 ACCERO [NH3+][C@H]1CCc2c(ccc(O)c2O)[C@H]1O 27858273 169276287 /nfs/dbraw/zinc/27/62/87/169276287.db2.gz RJQPTDPYKKHYSV-IONNQARKSA-N 1 0 195.218 0.405 10 10 ACCERO [NH3+][C@H]1COc2cc(O)c(O)cc2C1 28763872 169276643 /nfs/dbraw/zinc/27/66/43/169276643.db2.gz OVHHRQKKSBBVQF-ZCFIWIBFSA-N 1 0 181.191 0.360 10 10 ACCERO [NH3+][C@H]1C[C@@H]1c1ccc(O)c(O)c1 164278048 169278650 /nfs/dbraw/zinc/27/86/50/169278650.db2.gz YZVQPNOCOJHXGZ-RQJHMYQMSA-N 1 0 165.192 0.912 10 10 ACCERO [NH3+][C@H]1C[C@H]1c1ccc(O)c(O)c1 164277935 169279173 /nfs/dbraw/zinc/27/91/73/169279173.db2.gz YZVQPNOCOJHXGZ-BQBZGAKWSA-N 1 0 165.192 0.912 10 10 ACCERO [NH3+][C@H]1Cc2ccc(O)c(O)c2C1 3604594 169279417 /nfs/dbraw/zinc/27/94/17/169279417.db2.gz KRZUYDLXBYUQGK-LURJTMIESA-N 1 0 165.192 0.524 10 10 ACCERO Nc1cc(F)c(O)c([C@H]([NH3+])CO)c1 72197572 169285766 /nfs/dbraw/zinc/28/57/66/169285766.db2.gz SHCIJYFUXRZDAI-SSDOTTSWSA-N 1 0 186.186 0.106 10 10 ACCERO Nc1cc(F)cc([C@@H]([NH3+])CO)c1O 72197575 169286404 /nfs/dbraw/zinc/28/64/04/169286404.db2.gz OGWXRWHQIUQAQA-ZETCQYMHSA-N 1 0 186.186 0.106 10 10 ACCERO Nc1cc(F)c(O)c([C@@H]([NH3+])CO)c1 72197573 169286585 /nfs/dbraw/zinc/28/65/85/169286585.db2.gz SHCIJYFUXRZDAI-ZETCQYMHSA-N 1 0 186.186 0.106 10 10 ACCERO Nc1cc(F)cc([C@H]([NH3+])CO)c1O 72197574 169286602 /nfs/dbraw/zinc/28/66/02/169286602.db2.gz OGWXRWHQIUQAQA-SSDOTTSWSA-N 1 0 186.186 0.106 10 10 ACCERO Nc1cc([C@H]([NH3+])CO)c(O)cc1F 72197570 169286846 /nfs/dbraw/zinc/28/68/46/169286846.db2.gz QQIPCIZMHCYFJN-SSDOTTSWSA-N 1 0 186.186 0.106 10 10 ACCERO Nc1cc([C@@H]([NH3+])CO)c(O)cc1F 72197571 169287750 /nfs/dbraw/zinc/28/77/50/169287750.db2.gz QQIPCIZMHCYFJN-ZETCQYMHSA-N 1 0 186.186 0.106 10 10 ACCERO Nc1cc2ncc[n+]([O-])c2cc1N 39134406 169289379 /nfs/dbraw/zinc/28/93/79/169289379.db2.gz IXODUHKSWDZJIB-UHFFFAOYSA-N 1 0 176.179 0.033 10 10 ACCERO Nc1ccc(C[N@@H+]2CC[C@@H](O)C2)cc1 61709560 169291519 /nfs/dbraw/zinc/29/15/19/169291519.db2.gz YOUQFGVYWUQFDX-LLVKDONJSA-N 1 0 192.262 0.835 10 10 ACCERO Nc1ccc(F)c([C@@H]([NH3+])CO)c1O 72197577 169292165 /nfs/dbraw/zinc/29/21/65/169292165.db2.gz ILNAOPDVOLPNDT-LURJTMIESA-N 1 0 186.186 0.106 10 10 ACCERO Nc1ccc(N2C[C@@H]3C[C@H]2C[NH2+]3)cc1 39115371 169293124 /nfs/dbraw/zinc/29/31/24/169293124.db2.gz UFRXDOLANGFSNO-ONGXEEELSA-N 1 0 189.262 0.819 10 10 ACCERO [NH3+]C[C@H]1NCCc2cc(O)c(O)cc21 27560999 169218054 /nfs/dbraw/zinc/21/80/54/169218054.db2.gz BYPHSSCYRUMHGD-MRVPVSSYSA-N 1 0 194.234 0.243 10 10 ACCERO [NH3+]C[C@H]1Cc2cc(O)c(O)cc21 29207875 169218083 /nfs/dbraw/zinc/21/80/83/169218083.db2.gz HDAUSHHYPMFDBA-ZCFIWIBFSA-N 1 0 165.192 0.696 10 10 ACCERO [NH3+]C[C@H]1Cc2c1ccc(O)c2O 29208956 169218084 /nfs/dbraw/zinc/21/80/84/169218084.db2.gz WRACRVBNRQJLAA-RXMQYKEDSA-N 1 0 165.192 0.696 10 10 ACCERO S=C1CC[NH2+]CC1 1615058 169461842 /nfs/dbraw/zinc/46/18/42/169461842.db2.gz PBTQRAQASIUKBX-UHFFFAOYSA-N 1 0 115.201 0.740 10 10 ACCERO [NH3+]C[C@@H]1OCCc2c1ccc(O)c2O 11422303 171023560 /nfs/dbraw/zinc/02/35/60/171023560.db2.gz JBSRTZUQAXYSQB-VIFPVBQESA-N 1 0 195.218 0.670 10 10 in-vivo ACCERO [NH3+]C[C@H]1OCCc2cc(O)c(O)cc21 11422292 171023776 /nfs/dbraw/zinc/02/37/76/171023776.db2.gz ICQJOAAZGCOTMT-SNVBAGLBSA-N 1 0 195.218 0.670 10 10 ACCERO [NH3+]C[C@@H]1OCCc2cc(O)c(O)cc21 11422291 171024194 /nfs/dbraw/zinc/02/41/94/171024194.db2.gz ICQJOAAZGCOTMT-JTQLQIEISA-N 1 0 195.218 0.670 10 10 ACCERO [NH3+]C[C@H]1OCCc2c1ccc(O)c2O 11422304 171024195 /nfs/dbraw/zinc/02/41/95/171024195.db2.gz JBSRTZUQAXYSQB-SECBINFHSA-N 1 0 195.218 0.670 10 10 in-vivo ACCERO [NH2+]=C1NCc2cc(O)c(O)cc2N1 27847067 171046826 /nfs/dbraw/zinc/04/68/26/171046826.db2.gz BEQILFFOJCTIQC-UHFFFAOYSA-N 1 0 179.179 0.147 10 10 ACCERO Oc1ccc(CN2C=[NH+]CC2)cc1O 28259136 171047418 /nfs/dbraw/zinc/04/74/18/171047418.db2.gz WNGHIAWWUKFQTJ-UHFFFAOYSA-N 1 0 192.218 0.942 10 10 ACCERO Oc1ccc(CC2=[NH+]CCN2)cc1O 28258937 171047577 /nfs/dbraw/zinc/04/75/77/171047577.db2.gz WCYFCPHBDDVLTE-UHFFFAOYSA-N 1 0 192.218 0.642 10 10 ACCERO [NH3+]C[C@H]1OCc2cc(O)c(O)cc21 29489187 171048766 /nfs/dbraw/zinc/04/87/66/171048766.db2.gz GGNUGQIIDYTDSW-SECBINFHSA-N 1 0 181.191 0.628 10 10 ACCERO [NH3+]C[C@@H]1OCc2c1ccc(O)c2O 29482860 171048808 /nfs/dbraw/zinc/04/88/08/171048808.db2.gz WKBXDYPKIPBECR-QMMMGPOBSA-N 1 0 181.191 0.628 10 10 ACCERO [NH3+]C[C@@H]1OCc2cc(O)c(O)cc21 29489185 171048930 /nfs/dbraw/zinc/04/89/30/171048930.db2.gz GGNUGQIIDYTDSW-VIFPVBQESA-N 1 0 181.191 0.628 10 10 ACCERO [NH3+]C[C@H]1OCc2c1ccc(O)c2O 29482863 171048954 /nfs/dbraw/zinc/04/89/54/171048954.db2.gz WKBXDYPKIPBECR-MRVPVSSYSA-N 1 0 181.191 0.628 10 10 ACCERO N#[N+]CC(=O)c1cncs1 39134650 171076716 /nfs/dbraw/zinc/07/67/16/171076716.db2.gz MJLGYFHWKAMYEQ-UHFFFAOYSA-N 1 0 153.166 0.626 10 10 ACCERO Oc1ccc(C[C@H]2C[NH+]=CN2)cc1O 40466737 171096821 /nfs/dbraw/zinc/09/68/21/171096821.db2.gz WFGOTNOOHFMZFV-QMMMGPOBSA-N 1 0 192.218 0.640 10 10 ACCERO Nc1ccc(F)c([C@H]([NH3+])CO)c1O 72197576 171108937 /nfs/dbraw/zinc/10/89/37/171108937.db2.gz ILNAOPDVOLPNDT-ZCFIWIBFSA-N 1 0 186.186 0.106 10 10 ACCERO COc1ccc(O)c([C@H]([NH3+])CN)c1 72200181 171109051 /nfs/dbraw/zinc/10/90/51/171109051.db2.gz TVFWYVBZYGWSDZ-MRVPVSSYSA-N 1 0 182.223 0.359 10 10 ACCERO COc1ccc(O)c([C@@H]([NH3+])CO)c1 72197481 171109072 /nfs/dbraw/zinc/10/90/72/171109072.db2.gz RZWNTZCQLDERCI-QMMMGPOBSA-N 1 0 183.207 0.393 10 10 ACCERO COc1ccc(O)c([C@@H]([NH3+])CN)c1 72200182 171109479 /nfs/dbraw/zinc/10/94/79/171109479.db2.gz TVFWYVBZYGWSDZ-QMMMGPOBSA-N 1 0 182.223 0.359 10 10 ACCERO COc1ccc(O)c([C@H]([NH3+])CO)c1 72197480 171109520 /nfs/dbraw/zinc/10/95/20/171109520.db2.gz RZWNTZCQLDERCI-MRVPVSSYSA-N 1 0 183.207 0.393 10 10 ACCERO CNc1ccc(O)c(C[NH3+])c1 95712645 171137139 /nfs/dbraw/zinc/13/71/39/171137139.db2.gz VUYMGNYHJLQWNL-UHFFFAOYSA-N 1 0 152.197 0.893 10 10 ACCERO Oc1ccc(NN2C=[NH+]CC2)cc1O 95934400 171140275 /nfs/dbraw/zinc/14/02/75/171140275.db2.gz ILKPEANEAVSCDL-UHFFFAOYSA-N 1 0 193.206 0.769 10 10 ACCERO CC[N+]#N 100076881 171143718 /nfs/dbraw/zinc/14/37/18/171143718.db2.gz WLXALCKAKGDNAT-UHFFFAOYSA-N 1 0 56.068 0.307 10 10 in-vitro ACCERO N#[N+]N=C(N)c1ncnc2[nH]cnc12 104831401 171148180 /nfs/dbraw/zinc/14/81/80/171148180.db2.gz VVJCFRBKPPZKTK-UHFFFAOYSA-N 1 0 188.154 0.989 10 10 ACCERO N#[N+]N=C(N)c1ncnc(N)c1N 104856307 171148853 /nfs/dbraw/zinc/14/88/53/171148853.db2.gz PGTLANULZNJSOV-UHFFFAOYSA-N 1 0 178.159 0.277 10 10 ACCERO COc1ccc(O)c([C@H]([NH3+])CCO)c1 44232165 171152110 /nfs/dbraw/zinc/15/21/10/171152110.db2.gz SDXNEKIWDGEYPB-SECBINFHSA-N 1 0 197.234 0.783 10 10 ACCERO COc1ccc(O)c([C@@H]([NH3+])CCO)c1 44232169 171152229 /nfs/dbraw/zinc/15/22/29/171152229.db2.gz SDXNEKIWDGEYPB-VIFPVBQESA-N 1 0 197.234 0.783 10 10 ACCERO [NH3+]Cc1ccc2c(c1O)OCO2 82852498 171176282 /nfs/dbraw/zinc/17/62/82/171176282.db2.gz PNXCFADBNDMLSX-UHFFFAOYSA-N 1 0 167.164 0.580 10 10 ACCERO [NH3+]Cc1ccc2c(c1O)OCCO2 82873260 171176764 /nfs/dbraw/zinc/17/67/64/171176764.db2.gz NMWFLUCOEXQZBA-UHFFFAOYSA-N 1 0 181.191 0.622 10 10 ACCERO [NH3+]C[C@H]1OC(=O)c2cc(O)c(O)cc21 33875195 171191180 /nfs/dbraw/zinc/19/11/80/171191180.db2.gz ZXUQMHPTGVFUHP-MRVPVSSYSA-N 1 0 195.174 0.268 10 10 ACCERO [NH3+]C[C@@H]1OC(=O)c2cc(O)c(O)cc21 33875197 171191244 /nfs/dbraw/zinc/19/12/44/171191244.db2.gz ZXUQMHPTGVFUHP-QMMMGPOBSA-N 1 0 195.174 0.268 10 10 ACCERO N#[N+]Cc1ccncc1 72230809 171218808 /nfs/dbraw/zinc/21/88/08/171218808.db2.gz OIXUJYYIFUTLTI-UHFFFAOYSA-N 1 0 119.127 0.730 10 10 ACCERO N#[N+]Cc1ccccn1 72230792 171219014 /nfs/dbraw/zinc/21/90/14/171219014.db2.gz OLNVLUCMZRMIEE-UHFFFAOYSA-N 1 0 119.127 0.730 10 10 ACCERO Nc1ccc(N2C[C@H]3C[C@@H]2C[NH2+]3)cc1 199607911 344361730 /nfs/dbraw/zinc/36/17/30/344361730.db2.gz UFRXDOLANGFSNO-MWLCHTKSSA-N 1 0 189.262 0.819 10 10 ACCERO C[C@H](NC(N)=[NH2+])c1ccc(O)c(O)c1 306833060 345645855 /nfs/dbraw/zinc/64/58/55/345645855.db2.gz NDYJRYRKJLDQAR-YFKPBYRVSA-N 1 0 195.222 0.642 10 10 ACCERO N#[N+]CC(=O)c1cocn1 40546540 325601859 /nfs/dbraw/zinc/60/18/59/325601859.db2.gz YEHNMDHCRKWXJS-UHFFFAOYSA-N 1 0 137.098 0.158 10 10 ACCERO CO[C@@H](C[NH3+])c1ccc(O)c(O)c1 107171109 325619082 /nfs/dbraw/zinc/61/90/82/325619082.db2.gz LNPKPYXTDNJNAQ-VIFPVBQESA-N 1 0 183.207 0.744 10 10 in-vitro ACCERO CN(C)C(=O)[n+]1ccc(N(C)C)cc1 259942 342932496 /nfs/dbraw/zinc/93/24/96/342932496.db2.gz CVTHZWVSJOYPLS-UHFFFAOYSA-N 1 0 194.258 0.570 10 10 ACCERO CC[C@H]([NH3+])[C@H](O)c1ccc(O)c(O)c1 1999343 342965915 /nfs/dbraw/zinc/96/59/15/342965915.db2.gz LENNRXOJHWNHSD-OIBJUYFYSA-N 1 0 197.234 0.869 10 10 in-man ACCERO CC[C@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1 1999345 342965977 /nfs/dbraw/zinc/96/59/77/342965977.db2.gz LENNRXOJHWNHSD-XVKPBYJWSA-N 1 0 197.234 0.869 10 10 in-man ACCERO C[N@H+]1Cc2c(O)cccc2[C@@H](O)C1 14723159 343040106 /nfs/dbraw/zinc/04/01/06/343040106.db2.gz BVGIYKRHRXZGIO-JTQLQIEISA-N 1 0 179.219 0.871 10 10 in-vitro ACCERO [NH3+][C@@H](CCO)c1ccc(O)c(O)c1O 33861519 343107686 /nfs/dbraw/zinc/10/76/86/343107686.db2.gz KZBZQZDOLNQNOQ-LURJTMIESA-N 1 0 199.206 0.186 10 10 ACCERO CN(C)c1ccc(CNCC[NH3+])cc1 37712260 343176187 /nfs/dbraw/zinc/17/61/87/343176187.db2.gz KQLTYAQDIBOBOZ-UHFFFAOYSA-N 1 0 193.294 0.801 10 10 ACCERO C[N@H+](CCO)CCc1ccc(N)cc1 37899181 343179991 /nfs/dbraw/zinc/17/99/91/343179991.db2.gz UMOLLZIWYCYVMM-UHFFFAOYSA-N 1 0 194.278 0.735 10 10 ACCERO C[NH+](C)C1=C2C=CC=C2C(=O)N1 39124153 343202578 /nfs/dbraw/zinc/20/25/78/343202578.db2.gz BFJDJFHHCHIULU-UHFFFAOYSA-N 1 0 162.192 0.386 10 10 ACCERO COc1cccc([C@@H]([NH3+])CCO)c1O 44232102 343262316 /nfs/dbraw/zinc/26/23/16/343262316.db2.gz RUFMGNQESPEFBT-QMMMGPOBSA-N 1 0 197.234 0.783 10 10 ACCERO [NH3+][C@@H](CCO)c1cccc(O)c1O 44232118 343262348 /nfs/dbraw/zinc/26/23/48/343262348.db2.gz AAWKWDVSZQSUHT-ZETCQYMHSA-N 1 0 183.207 0.480 10 10 ACCERO [NH3+][C@@H](CCO)c1c(O)cc(O)cc1O 44232146 343262442 /nfs/dbraw/zinc/26/24/42/343262442.db2.gz OIIQHNISYRCKGI-LURJTMIESA-N 1 0 199.206 0.186 10 10 ACCERO COc1ccc([C@@H]([NH3+])CCO)c(O)c1 44232138 343262492 /nfs/dbraw/zinc/26/24/92/343262492.db2.gz WQXNHEFENFAGJG-VIFPVBQESA-N 1 0 197.234 0.783 10 10 ACCERO [NH3+][C@@H](CCO)c1cc(O)ccc1O 44232177 343262529 /nfs/dbraw/zinc/26/25/29/343262529.db2.gz JGDNKZWEPDXMJB-QMMMGPOBSA-N 1 0 183.207 0.480 10 10 ACCERO Cc1cc(O)cc(O)c1C[NH3+] 71250799 343551110 /nfs/dbraw/zinc/55/11/10/343551110.db2.gz BTLJUDSGGCQWLA-UHFFFAOYSA-N 1 0 153.181 0.865 10 10 ACCERO C[C@H]([NH3+])c1ccc(O)c(O)c1O 71452008 343552746 /nfs/dbraw/zinc/55/27/46/343552746.db2.gz XLBBOZCOFVBBSO-BYPYZUCNSA-N 1 0 169.180 0.823 10 10 ACCERO C[C@H]([NH3+])c1c(O)cc(O)cc1O 71452053 343552842 /nfs/dbraw/zinc/55/28/42/343552842.db2.gz WQAQHGZENQYBDP-BYPYZUCNSA-N 1 0 169.180 0.823 10 10 ACCERO Cc1ccc(O)c([C@@H]([NH3+])CO)c1 72197277 343560453 /nfs/dbraw/zinc/56/04/53/343560453.db2.gz RNLILSGLASWGSV-QMMMGPOBSA-N 1 0 167.208 0.693 10 10 ACCERO Cc1cccc([C@@H]([NH3+])CO)c1O 72197283 343560455 /nfs/dbraw/zinc/56/04/55/343560455.db2.gz QNKHTBKMSAWSBW-QMMMGPOBSA-N 1 0 167.208 0.693 10 10 ACCERO Cc1cccc([C@H]([NH3+])CO)c1O 72197282 343560503 /nfs/dbraw/zinc/56/05/03/343560503.db2.gz QNKHTBKMSAWSBW-MRVPVSSYSA-N 1 0 167.208 0.693 10 10 ACCERO Cc1cc(F)cc([C@@H]([NH3+])CO)c1O 72197527 343560533 /nfs/dbraw/zinc/56/05/33/343560533.db2.gz OLBOXUILAWCYGU-QMMMGPOBSA-N 1 0 185.198 0.832 10 10 ACCERO Cc1ccc([C@@H]([NH3+])CO)c(O)c1 72197279 343560600 /nfs/dbraw/zinc/56/06/00/343560600.db2.gz UEQGTBNKGUXJPW-QMMMGPOBSA-N 1 0 167.208 0.693 10 10 ACCERO Cc1ccc(O)c([C@H]([NH3+])CO)c1 72197276 343560605 /nfs/dbraw/zinc/56/06/05/343560605.db2.gz RNLILSGLASWGSV-MRVPVSSYSA-N 1 0 167.208 0.693 10 10 ACCERO Cc1ccc([C@H]([NH3+])CO)c(O)c1F 72197540 343560702 /nfs/dbraw/zinc/56/07/02/343560702.db2.gz WEJKWUPIYCQHEC-SSDOTTSWSA-N 1 0 185.198 0.832 10 10 ACCERO Cc1ccc(F)c([C@H]([NH3+])CO)c1O 72197536 343560756 /nfs/dbraw/zinc/56/07/56/343560756.db2.gz HJDKOPGZDLQDIA-SSDOTTSWSA-N 1 0 185.198 0.832 10 10 ACCERO Cc1ccc(F)c([C@@H]([NH3+])CO)c1O 72197537 343560778 /nfs/dbraw/zinc/56/07/78/343560778.db2.gz HJDKOPGZDLQDIA-ZETCQYMHSA-N 1 0 185.198 0.832 10 10 ACCERO Cc1cc(F)cc([C@H]([NH3+])CO)c1O 72197526 343560812 /nfs/dbraw/zinc/56/08/12/343560812.db2.gz OLBOXUILAWCYGU-MRVPVSSYSA-N 1 0 185.198 0.832 10 10 ACCERO CCOc1cccc([C@@H]([NH3+])CO)c1O 72197806 343560880 /nfs/dbraw/zinc/56/08/80/343560880.db2.gz FNOLIHCKBMDYCK-QMMMGPOBSA-N 1 0 197.234 0.783 10 10 ACCERO CCc1cccc([C@H]([NH3+])CO)c1O 72197452 343560889 /nfs/dbraw/zinc/56/08/89/343560889.db2.gz KPSIZLPDFFCEBR-SECBINFHSA-N 1 0 181.235 0.947 10 10 ACCERO Cc1cc(F)cc([C@@H]([NH3+])CN)c1O 72200212 343561008 /nfs/dbraw/zinc/56/10/08/343561008.db2.gz OPNQNFSHNXYDAL-QMMMGPOBSA-N 1 0 184.214 0.798 10 10 ACCERO Cc1ccc([C@@H]([NH3+])CN)c(O)c1F 72200226 343561017 /nfs/dbraw/zinc/56/10/17/343561017.db2.gz VKIHKGFHMZXFFX-ZETCQYMHSA-N 1 0 184.214 0.798 10 10 ACCERO Cc1ccc([C@@H]([NH3+])CN)c(O)c1 72200014 343561107 /nfs/dbraw/zinc/56/11/07/343561107.db2.gz IKYZYEKSPBUZSP-QMMMGPOBSA-N 1 0 166.224 0.659 10 10 ACCERO Cc1ccc(F)c([C@@H]([NH3+])CN)c1O 72200222 343561140 /nfs/dbraw/zinc/56/11/40/343561140.db2.gz MLBWJSQHVHDMTF-ZETCQYMHSA-N 1 0 184.214 0.798 10 10 ACCERO Cc1cc(F)cc([C@H]([NH3+])CN)c1O 72200211 343561200 /nfs/dbraw/zinc/56/12/00/343561200.db2.gz OPNQNFSHNXYDAL-MRVPVSSYSA-N 1 0 184.214 0.798 10 10 ACCERO Cc1ccc([C@H]([NH3+])CN)c(O)c1 72200013 343561279 /nfs/dbraw/zinc/56/12/79/343561279.db2.gz IKYZYEKSPBUZSP-MRVPVSSYSA-N 1 0 166.224 0.659 10 10 ACCERO Cc1ccc(F)c([C@H]([NH3+])CN)c1O 72200221 343561319 /nfs/dbraw/zinc/56/13/19/343561319.db2.gz MLBWJSQHVHDMTF-SSDOTTSWSA-N 1 0 184.214 0.798 10 10 ACCERO Cc1cccc([C@@H]([NH3+])CN)c1O 72200016 343561336 /nfs/dbraw/zinc/56/13/36/343561336.db2.gz FYWBWUDPODFYPK-QMMMGPOBSA-N 1 0 166.224 0.659 10 10 ACCERO CCc1cccc([C@@H]([NH3+])CN)c1O 72200144 343561390 /nfs/dbraw/zinc/56/13/90/343561390.db2.gz YFQUODQTWMVLNZ-VIFPVBQESA-N 1 0 180.251 0.913 10 10 ACCERO Cc1ccc(O)c([C@H]([NH3+])CN)c1 72200011 343561440 /nfs/dbraw/zinc/56/14/40/343561440.db2.gz RMWCSXAJEUAYIZ-MRVPVSSYSA-N 1 0 166.224 0.659 10 10 ACCERO Cc1cccc([C@H]([NH3+])CN)c1O 72200015 343561536 /nfs/dbraw/zinc/56/15/36/343561536.db2.gz FYWBWUDPODFYPK-MRVPVSSYSA-N 1 0 166.224 0.659 10 10 ACCERO CCc1cccc([C@H]([NH3+])CN)c1O 72200143 343561583 /nfs/dbraw/zinc/56/15/83/343561583.db2.gz YFQUODQTWMVLNZ-SECBINFHSA-N 1 0 180.251 0.913 10 10 ACCERO CCOc1cccc([C@@H]([NH3+])CN)c1O 72200478 343561595 /nfs/dbraw/zinc/56/15/95/343561595.db2.gz CKCRMXFAFABTKL-QMMMGPOBSA-N 1 0 196.250 0.749 10 10 ACCERO Cc1ccc(O)c([C@@H]([NH3+])CN)c1 72200012 343561626 /nfs/dbraw/zinc/56/16/26/343561626.db2.gz RMWCSXAJEUAYIZ-QMMMGPOBSA-N 1 0 166.224 0.659 10 10 ACCERO CC(C)(C)OC(=O)C=[N+]=N 95876931 343688645 /nfs/dbraw/zinc/68/86/45/343688645.db2.gz GHKHGYLBFLYIHO-UHFFFAOYSA-N 1 0 143.166 0.638 10 10 ACCERO CC1(C)CC(=O)C(=[N+]=N)C(=O)C1 95896290 343689210 /nfs/dbraw/zinc/68/92/10/343689210.db2.gz UEQLWUAGNABAHU-UHFFFAOYSA-N 1 0 167.188 0.625 10 10 ACCERO COP(=O)(C[N+]#N)OC 96061906 343694414 /nfs/dbraw/zinc/69/44/14/343694414.db2.gz MXMHIEMNRBYRMO-UHFFFAOYSA-N 1 0 151.082 0.740 10 10 ACCERO CN[N+](C)=O 100272125 343714436 /nfs/dbraw/zinc/71/44/36/343714436.db2.gz DGAKHGXRMXWHBX-UHFFFAOYSA-N 1 0 74.083 0.209 10 10 ACCERO C[NH2+][C@H](C(N)=O)c1ccccc1O 130272527 343865648 /nfs/dbraw/zinc/86/56/48/343865648.db2.gz UJUADVQNQTVYTD-QMMMGPOBSA-N 1 0 180.207 0.138 10 10 ACCERO CC(=O)[n+]1cc(C)nc(C)c1 135887225 343970169 /nfs/dbraw/zinc/97/01/69/343970169.db2.gz SRLOIFIDNDAVFM-UHFFFAOYSA-N 1 0 151.189 0.646 10 10 ACCERO Cc1cccc[n+]1C(N)=O 166210259 344276571 /nfs/dbraw/zinc/27/65/71/344276571.db2.gz JONSXJLTZPZVKP-UHFFFAOYSA-O 1 0 137.162 0.209 10 10 ACCERO C[C@H]([NH3+])[C@@H]1CCCC(=O)C1=O 166486156 344282825 /nfs/dbraw/zinc/28/28/25/344282825.db2.gz IDEYMJASVMDMLV-WDSKDSINSA-N 1 0 155.197 0.272 10 10 ACCERO CC[C@H]([NH3+])[C@H]1CCCC(=O)C1=O 166485461 344282843 /nfs/dbraw/zinc/28/28/43/344282843.db2.gz GTOUGDLPSGXCHA-RQJHMYQMSA-N 1 0 169.224 0.662 10 10 ACCERO C[C@H]([NH3+])[C@H]1CCCC(=O)C1=O 166486396 344282898 /nfs/dbraw/zinc/28/28/98/344282898.db2.gz IDEYMJASVMDMLV-NTSWFWBYSA-N 1 0 155.197 0.272 10 10 ACCERO CC[C@H]([NH3+])[C@@H]1CCCC(=O)C1=O 166485236 344282909 /nfs/dbraw/zinc/28/29/09/344282909.db2.gz GTOUGDLPSGXCHA-BQBZGAKWSA-N 1 0 169.224 0.662 10 10 ACCERO C[C@@H]([NH3+])[C@@H]1CCCC(=O)C1=O 166486269 344282979 /nfs/dbraw/zinc/28/29/79/344282979.db2.gz IDEYMJASVMDMLV-RITPCOANSA-N 1 0 155.197 0.272 10 10 ACCERO CC[C@@H]([NH3+])[C@H]1CCCC(=O)C1=O 166485574 344282984 /nfs/dbraw/zinc/28/29/84/344282984.db2.gz GTOUGDLPSGXCHA-RNFRBKRXSA-N 1 0 169.224 0.662 10 10 ACCERO CC[C@@H]([NH3+])[C@@H]1CCCC(=O)C1=O 166485345 344283117 /nfs/dbraw/zinc/28/31/17/344283117.db2.gz GTOUGDLPSGXCHA-NKWVEPMBSA-N 1 0 169.224 0.662 10 10 ACCERO C[C@@H]([NH3+])[C@H]1CCCC(=O)C1=O 166486490 344283124 /nfs/dbraw/zinc/28/31/24/344283124.db2.gz IDEYMJASVMDMLV-PHDIDXHHSA-N 1 0 155.197 0.272 10 10 ACCERO CN(C)C(=[NH2+])c1ccc(O)c(O)c1 234210783 344715100 /nfs/dbraw/zinc/71/51/00/344715100.db2.gz WNDFOTOZZITWLQ-UHFFFAOYSA-N 1 0 180.207 0.985 10 10 ACCERO CNC(=[NH2+])c1ccc(O)c(O)c1 234351033 344718735 /nfs/dbraw/zinc/71/87/35/344718735.db2.gz DUDQJQOHYYRKJT-UHFFFAOYSA-N 1 0 166.180 0.643 10 10 ACCERO [NH3+]C1CN(Cc2cc(F)ccc2O)C1 236170617 344776318 /nfs/dbraw/zinc/77/63/18/344776318.db2.gz BZEQOZKQKAYTNJ-UHFFFAOYSA-N 1 0 196.225 0.674 10 10 ACCERO NC(=O)[C@H]([NH3+])c1cc(F)ccc1O 236300351 344780428 /nfs/dbraw/zinc/78/04/28/344780428.db2.gz QJSILYNTMMPLKO-SSDOTTSWSA-N 1 0 184.170 0.016 10 10 ACCERO NC(=O)[C@@H]([NH3+])c1cc(F)ccc1O 236310890 344780872 /nfs/dbraw/zinc/78/08/72/344780872.db2.gz QJSILYNTMMPLKO-ZETCQYMHSA-N 1 0 184.170 0.016 10 10 ACCERO [NH3+][C@@H](CF)c1ccc(O)c(O)c1O 238574472 344813748 /nfs/dbraw/zinc/81/37/48/344813748.db2.gz HHAYWNWLENIIBA-YFKPBYRVSA-N 1 0 187.170 0.773 10 10 ACCERO [NH3+][C@H](CF)c1ccc(O)c(O)c1O 238685140 344818942 /nfs/dbraw/zinc/81/89/42/344818942.db2.gz HHAYWNWLENIIBA-RXMQYKEDSA-N 1 0 187.170 0.773 10 10 ACCERO Oc1ccc(C2=[NH+]CCN2)cc1O 306176677 345067271 /nfs/dbraw/zinc/06/72/71/345067271.db2.gz WVNGTBWKAHZVRF-UHFFFAOYSA-N 1 0 178.191 0.448 10 10 ACCERO Cn1ccc(C2=CC[NH2+]C2)cc1=O 306265760 345155551 /nfs/dbraw/zinc/15/55/51/345155551.db2.gz FAAJYFZHHIFPPU-UHFFFAOYSA-N 1 0 176.219 0.372 10 10 ACCERO CC(=O)C(=O)[C@H]1CCCCN1C 306394063 345256512 /nfs/dbraw/zinc/25/65/12/345256512.db2.gz FSBHZCPMYOSSQB-MRVPVSSYSA-N 1 0 169.224 0.629 10 10 ACCERO Cn1ccc(C2(C[NH3+])CC2)cc1=O 306414336 345272910 /nfs/dbraw/zinc/27/29/10/345272910.db2.gz WIEUDNSYTXCPDZ-UHFFFAOYSA-N 1 0 178.235 0.376 10 10 ACCERO Cn1ccnc1C1=CCC[NH2+]C1 306448942 345309166 /nfs/dbraw/zinc/30/91/66/345309166.db2.gz KGMNDEVDGCWOPE-UHFFFAOYSA-N 1 0 163.224 0.797 10 10 ACCERO C[C@H](NC(N)=[NH2+])c1ccccc1O 306666543 345529726 /nfs/dbraw/zinc/52/97/26/345529726.db2.gz ZUKWARIHDSTMHV-LURJTMIESA-N 1 0 179.223 0.936 10 10 ACCERO C[NH2+]Cc1ccc(N2CC(O)C2)cc1 306681314 345543020 /nfs/dbraw/zinc/54/30/20/345543020.db2.gz NTWONKHHNLLIHS-UHFFFAOYSA-N 1 0 192.262 0.587 10 10 ACCERO [NH3+]Cc1ccc(N2CC(O)C2)cc1F 306683186 345544316 /nfs/dbraw/zinc/54/43/16/345544316.db2.gz UVPJNMCKJYOWLR-UHFFFAOYSA-N 1 0 196.225 0.465 10 10 ACCERO [NH2+]=C1COC[C@@H](c2ccccc2O)N1 306688670 345548129 /nfs/dbraw/zinc/54/81/29/345548129.db2.gz NDMRFFZCZSSMSX-QMMMGPOBSA-N 1 0 192.218 0.821 10 10 ACCERO C[NH+]1CC(Nc2ccc(N)cc2)C1 306795351 345620372 /nfs/dbraw/zinc/62/03/72/345620372.db2.gz GJOANXGDOBRJBK-UHFFFAOYSA-N 1 0 177.251 0.995 10 10 ACCERO C[C@@H](NC(N)=[NH2+])c1ccc(O)cc1O 306814812 345632480 /nfs/dbraw/zinc/63/24/80/345632480.db2.gz IBDDVSZKNGBUST-RXMQYKEDSA-N 1 0 195.222 0.642 10 10 ACCERO [NH2+]=C1COC[C@H](c2ccccc2O)N1 306901130 345691423 /nfs/dbraw/zinc/69/14/23/345691423.db2.gz NDMRFFZCZSSMSX-MRVPVSSYSA-N 1 0 192.218 0.821 10 10 ACCERO [NH3+]CC[C@H]([NH3+])c1cccc(F)c1[O-] 306953260 345716110 /nfs/dbraw/zinc/71/61/10/345716110.db2.gz MHSPFEVECAPNBH-QMMMGPOBSA-N 1 0 184.214 0.880 10 10 ACCERO C[C@H](NC(N)=[NH2+])c1ccc(O)cc1O 307083355 345800278 /nfs/dbraw/zinc/80/02/78/345800278.db2.gz IBDDVSZKNGBUST-YFKPBYRVSA-N 1 0 195.222 0.642 10 10 ACCERO C[C@@H](NC(N)=[NH2+])c1ccccc1O 307382071 346006758 /nfs/dbraw/zinc/00/67/58/346006758.db2.gz ZUKWARIHDSTMHV-ZCFIWIBFSA-N 1 0 179.223 0.936 10 10 ACCERO Cn1ccc(C(C)(C)C[NH3+])cc1=O 307456608 346051423 /nfs/dbraw/zinc/05/14/23/346051423.db2.gz FUZNTHSAVDCWNG-UHFFFAOYSA-N 1 0 180.251 0.622 10 10 ACCERO CCC=CC([N+]#N)C(=O)OC 584606879 346723555 /nfs/dbraw/zinc/72/35/55/346723555.db2.gz LBXDVWPCDQUHEA-SNAWJCMRSA-N 1 0 154.169 0.796 10 10 ACCERO CCOC(=O)C=C(C)C[N+]#N 584609627 346725890 /nfs/dbraw/zinc/72/58/90/346725890.db2.gz LKLMQQIADSWTRN-GQCTYLIASA-N 1 0 154.169 0.796 10 10 ACCERO CC=CC([N+]#N)C(=O)OCC 584609963 346726350 /nfs/dbraw/zinc/72/63/50/346726350.db2.gz BOTISQRGRACBEI-HWKANZROSA-N 1 0 154.169 0.796 10 10 ACCERO N#[N+]CC(=O)OCc1ccccn1 584645845 346740629 /nfs/dbraw/zinc/74/06/29/346740629.db2.gz WJIBTSSXQHVCMF-UHFFFAOYSA-N 1 0 177.163 0.425 10 10 ACCERO [NH3+]C[C@H]1CNc2ccccc2N1 616679004 347167176 /nfs/dbraw/zinc/16/71/76/347167176.db2.gz AKGFNDUEANBWRQ-ZETCQYMHSA-N 1 0 163.224 0.851 10 10 ACCERO [NH3+]C[C@@H]1CNc2ccccc2N1 616689305 347168811 /nfs/dbraw/zinc/16/88/11/347168811.db2.gz AKGFNDUEANBWRQ-SSDOTTSWSA-N 1 0 163.224 0.851 10 10 ACCERO CCOc1cccc([C@H]([NH3+])CO)c1O 72197805 351614595 /nfs/dbraw/zinc/61/45/95/351614595.db2.gz FNOLIHCKBMDYCK-MRVPVSSYSA-N 1 0 197.234 0.783 10 10 ACCERO CCOc1cccc([C@H]([NH3+])CN)c1O 72200477 351614876 /nfs/dbraw/zinc/61/48/76/351614876.db2.gz CKCRMXFAFABTKL-MRVPVSSYSA-N 1 0 196.250 0.749 10 10 ACCERO C[C@@H](NC(N)=[NH2+])c1ccc(O)c(O)c1 306777363 351964606 /nfs/dbraw/zinc/96/46/06/351964606.db2.gz NDYJRYRKJLDQAR-RXMQYKEDSA-N 1 0 195.222 0.642 10 10 ACCERO COC(=O)C(=[N+]=N)c1ccccc1 575408785 352197704 /nfs/dbraw/zinc/19/77/04/352197704.db2.gz XERCQBJVRKTMQO-UHFFFAOYSA-N 1 0 177.183 0.888 10 10 ACCERO Cn1ccnc1/C=C1/CC[NH2+]C1 575462218 352251116 /nfs/dbraw/zinc/25/11/16/352251116.db2.gz ZWLVVHHKEXMPNY-VURMDHGXSA-N 1 0 163.224 0.797 10 10 ACCERO Cn1ccnc1C=C1CC([NH3+])C1 575560890 352679039 /nfs/dbraw/zinc/67/90/39/352679039.db2.gz WTHBGILMTHFZBL-UHFFFAOYSA-N 1 0 163.224 0.925 10 10 ACCERO [NH3+]Cc1cc(Cl)c([O-])c(C[NH3+])c1 575602942 352866869 /nfs/dbraw/zinc/86/68/69/352866869.db2.gz WNMVFXZUJKBMJC-UHFFFAOYSA-N 1 0 186.642 0.963 10 10 ACCERO Oc1ccc2c(c1O)C[NH2+]CC2 5784452 371618790 /nfs/dbraw/zinc/61/87/90/371618790.db2.gz KIULDTBFEAIZCP-UHFFFAOYSA-N 1 0 165.192 0.744 10 10 ACCERO COC(=O)/N=N/[C@H](C)N 104632572 573100594 /nfs/dbraw/zinc/10/05/94/573100594.db2.gz SPNNXDNOUGTLEV-XXDUPIHTSA-N 1 0 131.135 0.510 10 10 ACCERO Nc1ccc(O)c([C@@H]2COCC[NH2+]2)c1 104684918 573184081 /nfs/dbraw/zinc/18/40/81/573184081.db2.gz GSBSQFWLKNUYHI-VIFPVBQESA-N 1 0 194.234 0.635 10 10 ACCERO OC[C@H]1C[NH2+][C@@H]1c1ccccc1O 257972065 573212588 /nfs/dbraw/zinc/21/25/88/573212588.db2.gz YTKXCLZUAKPEEL-XCBNKYQSSA-N 1 0 179.219 0.645 10 10 ACCERO [NH3+][C@@H](CO)c1cc(O)c(O)c(F)c1 257979226 573251688 /nfs/dbraw/zinc/25/16/88/573251688.db2.gz DOCZCRCVXKQHSG-LURJTMIESA-N 1 0 187.170 0.229 10 10 ACCERO [NH3+][C@@H](CO)CSc1nccs1 82906866 573273911 /nfs/dbraw/zinc/27/39/11/573273911.db2.gz ZHMNSYITXCEMBK-YFKPBYRVSA-N 1 0 190.293 0.555 10 10 ACCERO Cc1cc([C@H]([NH3+])CO)cc(O)c1O 257989332 573274851 /nfs/dbraw/zinc/27/48/51/573274851.db2.gz FLACSVPVXJFYHL-SSDOTTSWSA-N 1 0 183.207 0.398 10 10 ACCERO C[C@@H]([NH3+])[C@@](C)(O)c1ccc(O)c(O)c1 74240293 573276298 /nfs/dbraw/zinc/27/62/98/573276298.db2.gz YJIUIEBEYUHYKL-LHLIQPBNSA-N 1 0 197.234 0.653 10 10 ACCERO C[NH+](C)C[C@H]1CCCC(=O)C1=O 238324677 573294501 /nfs/dbraw/zinc/29/45/01/573294501.db2.gz NDEVYANCPOQAIL-SSDOTTSWSA-N 1 0 169.224 0.486 10 10 ACCERO CCc1cc(O)c(O)c([C@H]([NH3+])CN)c1 238335604 573298467 /nfs/dbraw/zinc/29/84/67/573298467.db2.gz VJODWQZDVLBBOI-MRVPVSSYSA-N 1 0 196.250 0.619 10 10 ACCERO CCc1cc(O)c(O)c([C@@H]([NH3+])CN)c1 238335526 573298501 /nfs/dbraw/zinc/29/85/01/573298501.db2.gz VJODWQZDVLBBOI-QMMMGPOBSA-N 1 0 196.250 0.619 10 10 ACCERO COc1ccc([C@@H]([NH3+])CO)c(O)c1O 238336932 573298643 /nfs/dbraw/zinc/29/86/43/573298643.db2.gz PADORDZTBBDSDY-LURJTMIESA-N 1 0 199.206 0.099 10 10 ACCERO OCc1ccc(O)c([C@@H]2CC[NH2+]2)c1 211631781 573298738 /nfs/dbraw/zinc/29/87/38/573298738.db2.gz RNLGDLOLZAPDHW-VIFPVBQESA-N 1 0 179.219 0.919 10 10 ACCERO [NH3+]Cc1c(O)c(O)cc(O)c1Cl 258001373 573313543 /nfs/dbraw/zinc/31/35/43/573313543.db2.gz GNLPELZNBXYTLP-UHFFFAOYSA-N 1 0 189.598 0.916 10 10 ACCERO [NH3+]CC1=CSCC1=O 106838514 573313704 /nfs/dbraw/zinc/31/37/04/573313704.db2.gz QIQAEOXJSJKKSW-UHFFFAOYSA-N 1 0 129.184 0.912 10 10 ACCERO C[NH2+][C@@H](CO)c1c(O)cc(C)cc1O 238356047 573342111 /nfs/dbraw/zinc/34/21/11/573342111.db2.gz QDEGNJIWIZMLOD-ZETCQYMHSA-N 1 0 197.234 0.659 10 10 ACCERO C[NH2+][C@@H](CO)c1c(O)cccc1O 238356246 573342144 /nfs/dbraw/zinc/34/21/44/573342144.db2.gz IEUJVFZUDYVDQI-LURJTMIESA-N 1 0 183.207 0.351 10 10 ACCERO COC[C@@H]([NH3+])c1c(O)cccc1O 238375639 573384549 /nfs/dbraw/zinc/38/45/49/573384549.db2.gz NSPUPIPBIGTSNZ-ZCFIWIBFSA-N 1 0 183.207 0.744 10 10 ACCERO COc1cc(N)c(O)c2c1CC[C@@H]2[NH3+] 238374984 573383858 /nfs/dbraw/zinc/38/38/58/573383858.db2.gz FBJWCQOSIXPPFS-LURJTMIESA-N 1 0 194.234 0.929 10 10 ACCERO COC[C@@H]([NH3+])c1cc(O)ccc1O 238377548 573386546 /nfs/dbraw/zinc/38/65/46/573386546.db2.gz UIIIAUQRZYGZIS-MRVPVSSYSA-N 1 0 183.207 0.744 10 10 ACCERO Cc1cc(O)c(O)cc1[C@H](O)[C@@H](C)[NH3+] 238384979 573419166 /nfs/dbraw/zinc/41/91/66/573419166.db2.gz DJCGXJGTKLBYKS-LHLIQPBNSA-N 1 0 197.234 0.787 10 10 ACCERO CCc1cc([C@H]([NH3+])CO)c(O)cc1O 214882105 573419933 /nfs/dbraw/zinc/41/99/33/573419933.db2.gz BGKUZDQJIRIEHI-MRVPVSSYSA-N 1 0 197.234 0.652 10 10 ACCERO CN(C)C[C@@H]([NH3+])c1ccccc1O 258334547 573420342 /nfs/dbraw/zinc/42/03/42/573420342.db2.gz YVKXTIOEFRZPOE-SECBINFHSA-N 1 0 180.251 0.954 10 10 ACCERO COc1cccc([C@@](C)([NH3+])CO)c1O 238391430 573424256 /nfs/dbraw/zinc/42/42/56/573424256.db2.gz QMBLWKCLXOTSNY-JTQLQIEISA-N 1 0 197.234 0.567 10 10 ACCERO Cc1cc([C@H](O)C[NH3+])c(O)c(O)c1C 258030346 573434869 /nfs/dbraw/zinc/43/48/69/573434869.db2.gz IZWHPWJCJGOSIN-MRVPVSSYSA-N 1 0 197.234 0.707 10 10 ACCERO CCN1C(N)=[NH+]C[C@@H]1CN=[N+]=[N-] 86459041 573446661 /nfs/dbraw/zinc/44/66/61/573446661.db2.gz SQGYWUPLHRKJIQ-RXMQYKEDSA-N 1 0 168.204 0.316 10 10 ACCERO CO[C@@H]1C=C[C@](OC)([C@@H]2CCC[NH2+]2)O1 238405725 573468576 /nfs/dbraw/zinc/46/85/76/573468576.db2.gz IJCPQIXAEKCTLR-LPEHRKFASA-N 1 0 199.250 0.640 10 10 ACCERO C[C@@H](O)[C@@H]([NH3+])c1c(O)ccc(O)c1O 238413989 573479460 /nfs/dbraw/zinc/47/94/60/573479460.db2.gz ZHKZRKINVNDDAM-SPGJFGJESA-N 1 0 199.206 0.184 10 10 ACCERO Oc1ccc(O)c2c1C[NH2+]C2 259471656 573485832 /nfs/dbraw/zinc/48/58/32/573485832.db2.gz WUDRWKHMLSWJPM-UHFFFAOYSA-N 1 0 151.165 0.701 10 10 ACCERO Cn1ccnc1/C=C/CC[NH3+] 86570983 573491055 /nfs/dbraw/zinc/49/10/55/573491055.db2.gz GZIDIRHYVSHODO-DUXPYHPUSA-N 1 0 151.213 0.782 10 10 ACCERO C[C@@H](O)[C@@H]([NH3+])c1cccc(N)c1O 238423626 573519732 /nfs/dbraw/zinc/51/97/32/573519732.db2.gz GTLMMUWJBXJWJV-SVGQVSJJSA-N 1 0 182.223 0.355 10 10 ACCERO C[C@@]([NH3+])(CO)c1ccc(N)cc1O 238444974 573577126 /nfs/dbraw/zinc/57/71/26/573577126.db2.gz QZAAWRKKINNCOC-SECBINFHSA-N 1 0 182.223 0.141 10 10 ACCERO Cc1c(O)ccc([C@@H]([NH3+])[C@@H](C)O)c1O 238457124 573598173 /nfs/dbraw/zinc/59/81/73/573598173.db2.gz INNSAUPYFZELCH-MUWHJKNJSA-N 1 0 197.234 0.787 10 10 ACCERO [N-]=[N+]=NC[C@@H](C[NH3+])N=[N+]=[N-] 142745779 573609995 /nfs/dbraw/zinc/60/99/95/573609995.db2.gz RUTGQOHGKGTWTE-GSVOUGTGSA-N 1 0 141.138 0.934 10 10 ACCERO C[C@](O)(CO)c1ccc(O)c(C[NH3+])c1 238448979 573611833 /nfs/dbraw/zinc/61/18/33/573611833.db2.gz KBRPXITUYNPUDS-JTQLQIEISA-N 1 0 197.234 0.051 10 10 ACCERO C[C@@H](O)[C@H]([NH3+])c1c(O)cccc1CO 238451893 573622552 /nfs/dbraw/zinc/62/25/52/573622552.db2.gz XAVKBHRVRHAJQP-LDWIPMOCSA-N 1 0 197.234 0.265 10 10 ACCERO C[C@@H](O)[C@H]([NH3+])c1cccc(N)c1O 238458313 573656561 /nfs/dbraw/zinc/65/65/61/573656561.db2.gz GTLMMUWJBXJWJV-XRGYYRRGSA-N 1 0 182.223 0.355 10 10 ACCERO Cc1cc(O)c([C@@](C)([NH3+])CO)cc1O 238474737 573664232 /nfs/dbraw/zinc/66/42/32/573664232.db2.gz AVQQNXSUBAMAAC-JTQLQIEISA-N 1 0 197.234 0.572 10 10 ACCERO CCOc1cccc(O)c1[C@H]([NH3+])CN 238301936 573682302 /nfs/dbraw/zinc/68/23/02/573682302.db2.gz MXGKEZMPKHTPJI-SSDOTTSWSA-N 1 0 196.250 0.749 10 10 ACCERO OC[C@@H]1[NH2+]CCc2c1ccc(O)c2O 75793845 573696897 /nfs/dbraw/zinc/69/68/97/573696897.db2.gz UNOVSOXUKXVRRW-QMMMGPOBSA-N 1 0 195.218 0.277 10 10 ACCERO C[C@H](O)[C@H]([NH3+])c1ccc(N)cc1O 238492356 573715368 /nfs/dbraw/zinc/71/53/68/573715368.db2.gz BGTZDMXAERRYKX-CDUCUWFYSA-N 1 0 182.223 0.355 10 10 ACCERO OCC[C@@H]1Cc2cccc(O)c2C[NH2+]1 257859222 573739560 /nfs/dbraw/zinc/73/95/60/573739560.db2.gz QQRHKAXZPHNNBP-SECBINFHSA-N 1 0 193.246 0.789 10 10 ACCERO C[NH2+]CCc1c(F)ccc(O)c1O 258116012 573747956 /nfs/dbraw/zinc/74/79/56/573747956.db2.gz QBVQEAHYYOUGGG-UHFFFAOYSA-N 1 0 185.198 0.999 10 10 ACCERO C[C@]([NH3+])(CO)c1c(O)cccc1CO 238505494 573757292 /nfs/dbraw/zinc/75/72/92/573757292.db2.gz YOCKZMZTYLKATH-JTQLQIEISA-N 1 0 197.234 0.051 10 10 ACCERO NC[C@@]1(c2ccccc2O)CC[NH2+]1 258124539 573767988 /nfs/dbraw/zinc/76/79/88/573767988.db2.gz KCGRKHDRYOKGGQ-SNVBAGLBSA-N 1 0 178.235 0.540 10 10 ACCERO C[C@]([NH3+])(CO)c1ccc(N)cc1O 238510458 573773768 /nfs/dbraw/zinc/77/37/68/573773768.db2.gz QZAAWRKKINNCOC-VIFPVBQESA-N 1 0 182.223 0.141 10 10 ACCERO C[C@]([NH3+])(CCO)c1cccc(N)c1O 238502679 573782062 /nfs/dbraw/zinc/78/20/62/573782062.db2.gz LAEMVYWXTANTCU-JTQLQIEISA-N 1 0 196.250 0.531 10 10 ACCERO CN1CC[NH2+][C@H](c2ccccc2O)C1 76187642 573796267 /nfs/dbraw/zinc/79/62/67/573796267.db2.gz UBOJGWCGNHIVTP-JTQLQIEISA-N 1 0 192.262 0.968 10 10 ACCERO OC[C@]1(c2ccccc2O)CCC[NH2+]1 258132466 573804587 /nfs/dbraw/zinc/80/45/87/573804587.db2.gz MIIFBQUYEDQOGQ-NSHDSACASA-N 1 0 193.246 0.963 10 10 ACCERO CN(C)c1ccc(O)c([C@@H]([NH3+])CO)c1 258131489 573804822 /nfs/dbraw/zinc/80/48/22/573804822.db2.gz ROKDMHMFMNDIPE-VIFPVBQESA-N 1 0 196.250 0.450 10 10 ACCERO C[C@H](O)C[NH2+]Cc1cccc(O)c1O 41049416 573814156 /nfs/dbraw/zinc/81/41/56/573814156.db2.gz UCPRZNOLWVBWJX-ZETCQYMHSA-N 1 0 197.234 0.568 10 10 ACCERO C[C@H](CO)[NH2+]Cc1cccc(O)c1O 41049419 573814187 /nfs/dbraw/zinc/81/41/87/573814187.db2.gz WHNVTBDSTZXTJX-SSDOTTSWSA-N 1 0 197.234 0.568 10 10 ACCERO C[C@@H]([NH3+])Cc1ccn(C)c(=O)c1 258433760 573814294 /nfs/dbraw/zinc/81/42/94/573814294.db2.gz DEBMRIYWORCAFM-SSDOTTSWSA-N 1 0 166.224 0.275 10 10 ACCERO C[NH2+][C@@H](CO)c1c(O)cccc1OC 238356275 573830877 /nfs/dbraw/zinc/83/08/77/573830877.db2.gz CLKLRQRYQIOENZ-ZETCQYMHSA-N 1 0 197.234 0.654 10 10 ACCERO C[NH2+]CCNc1ccc(N)cc1 224701572 573831557 /nfs/dbraw/zinc/83/15/57/573831557.db2.gz HGMQPSNKSSOKLJ-UHFFFAOYSA-N 1 0 165.240 0.900 10 10 ACCERO COC(=O)c1cc(C[NH3+])c(O)cc1O 258150478 573842151 /nfs/dbraw/zinc/84/21/51/573842151.db2.gz TYZJTGJUWOZYMG-UHFFFAOYSA-N 1 0 197.190 0.343 10 10 ACCERO Cc1cccc(O)c1[C@@](C)([NH3+])CO 238536634 573846526 /nfs/dbraw/zinc/84/65/26/573846526.db2.gz GUZYZBWXIOMKBR-JTQLQIEISA-N 1 0 181.235 0.867 10 10 ACCERO Nc1ccc([C@@H]([NH3+])CCO)c(O)c1 238561321 573890325 /nfs/dbraw/zinc/89/03/25/573890325.db2.gz GHKFDGXHGHYBGX-QMMMGPOBSA-N 1 0 182.223 0.357 10 10 ACCERO CC(=O)C(=O)C1CC[NH+](C)CC1 259226876 573899045 /nfs/dbraw/zinc/89/90/45/573899045.db2.gz QHVDXKWNNQDDBR-UHFFFAOYSA-N 1 0 169.224 0.486 10 10 ACCERO CC(C)(C)C(=O)C[N+]#N 81217988 573940708 /nfs/dbraw/zinc/94/07/08/573940708.db2.gz IMBUVEMJUKQLQA-UHFFFAOYSA-N 1 0 126.159 0.902 10 10 ACCERO CC(C)([NH3+])[C@H](O)c1ccc(O)c(O)c1 85071770 573963242 /nfs/dbraw/zinc/96/32/42/573963242.db2.gz YTSKVZGXNFCQPX-SECBINFHSA-N 1 0 197.234 0.869 10 10 ACCERO C[C@@H](CO)N(C)c1ccc(C[NH3+])cc1 127894742 573965757 /nfs/dbraw/zinc/96/57/57/573965757.db2.gz XLIFUFLCVQAIKW-VIFPVBQESA-N 1 0 194.278 0.962 10 10 ACCERO COc1cccc(O)c1[C@@](C)([NH3+])CO 104452671 573984036 /nfs/dbraw/zinc/98/40/36/573984036.db2.gz WBMCVXLSEYALLV-JTQLQIEISA-N 1 0 197.234 0.567 10 10 ACCERO Cc1cc(N)c(O)c([C@@](C)([NH3+])CO)c1 104451462 573984066 /nfs/dbraw/zinc/98/40/66/573984066.db2.gz CDOAAHQXEZNWSE-JTQLQIEISA-N 1 0 196.250 0.449 10 10 ACCERO Cc1c(F)ccc(O)c1[C@@H]([NH3+])CO 104487934 574005473 /nfs/dbraw/zinc/00/54/73/574005473.db2.gz NNUSNPLCCBNBPA-ZETCQYMHSA-N 1 0 185.198 0.832 10 10 ACCERO C[C@@]([NH3+])(CO)c1c([O-])cccc1F 104508626 574019032 /nfs/dbraw/zinc/01/90/32/574019032.db2.gz MVVKAZKYVCTMTI-SECBINFHSA-N 1 0 185.198 0.698 10 10 ACCERO Cn1ccc(C2=CCC[NH2+]C2)cc1=O 306325467 1224254785 /nfs/dbraw/zinc/25/47/85/1224254785.db2.gz WLXDYKJYGAOROX-UHFFFAOYSA-N 1 0 190.246 0.762 10 10 ACCERO Oc1ccc(N2CC[NH2+]CC2)cc1O 82894323 526350638 /nfs/dbraw/zinc/35/06/38/526350638.db2.gz HINNJCVZQJDZMT-UHFFFAOYSA-N 1 0 194.234 0.507 10 10 ACCERO