smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cccc(C[NH+](C)C)c1[O-] 139964088 571992270 /nfs/dbraw/zinc/99/22/70/571992270.db2.gz OIWRDAMPXJWKIF-UHFFFAOYSA-N 0 3 179.263 2.016 10 10 AECEHN Cc1cc(F)cc([C@@H]2CCC[NH2+]2)c1[O-] 72201683 572651798 /nfs/dbraw/zinc/65/17/98/572651798.db2.gz OSJYCHUZTNJXBW-JTQLQIEISA-N 0 3 195.237 2.264 10 10 AECEHN CCCc1ccc([O-])c(C2([NH3+])CC2)c1 238241840 572996055 /nfs/dbraw/zinc/99/60/55/572996055.db2.gz SRKCKZYULUBGHR-UHFFFAOYSA-N 0 3 191.274 2.293 10 10 AECEHN CC1=CC[NH2+][C@@H](c2ccccc2[O-])C1 238258388 573049914 /nfs/dbraw/zinc/04/99/14/573049914.db2.gz DLAOSLIIUZGDBX-LLVKDONJSA-N 0 3 189.258 2.373 10 10 AECEHN CC1=CC[NH2+][C@H](c2ccccc2[O-])C1 238258441 573050006 /nfs/dbraw/zinc/05/00/06/573050006.db2.gz DLAOSLIIUZGDBX-NSHDSACASA-N 0 3 189.258 2.373 10 10 AECEHN CCc1ccc2c(c1[O-])[C@@H]([NH3+])CCC2 238287883 573117753 /nfs/dbraw/zinc/11/77/53/573117753.db2.gz QOYOKTWAGYHOII-JTQLQIEISA-N 0 3 191.274 2.291 10 10 AECEHN CCc1ccc([C@H]2CCC[NH2+]2)c([O-])c1 238284690 573134871 /nfs/dbraw/zinc/13/48/71/573134871.db2.gz LBBPMMVGBBBPHD-LLVKDONJSA-N 0 3 191.274 2.379 10 10 AECEHN C[C@@H]1CC[C@@H](c2ccccc2[O-])[NH2+]1 257982633 573261266 /nfs/dbraw/zinc/26/12/66/573261266.db2.gz JTJJMYLALYCNOY-SCZZXKLOSA-N 0 3 177.247 2.205 10 10 AECEHN C[NH2+][C@@H](C)c1cc(SC)ccc1[O-] 238328738 573270709 /nfs/dbraw/zinc/27/07/09/573270709.db2.gz XHZYAJZAYKEZFC-ZETCQYMHSA-N 0 3 197.303 2.395 10 10 AECEHN Cc1cccc(C[NH2+]CCCF)c1[O-] 133444822 573402987 /nfs/dbraw/zinc/40/29/87/573402987.db2.gz PJIFPLVVYQKCMY-UHFFFAOYSA-N 0 3 197.253 2.150 10 10 AECEHN Cc1cc2c(n1-c1ccccc1)CNC2 214112750 571717022 /nfs/dbraw/zinc/71/70/22/571717022.db2.gz AKEAAPMADJGYOB-UHFFFAOYSA-N 0 3 198.269 2.389 10 10 AECEHN C[NH2+][C@@H](C)c1c(C)ccc(C)c1[O-] 211768512 573456919 /nfs/dbraw/zinc/45/69/19/573456919.db2.gz OXAPLKMUHRXULF-VIFPVBQESA-N 0 3 179.263 2.289 10 10 AECEHN [O-]c1cccc2c1[C@@H]([NH+]1CCC1)CC2 257819055 573481640 /nfs/dbraw/zinc/48/16/40/573481640.db2.gz FIXMAVGYCKCJLW-JTQLQIEISA-N 0 3 189.258 2.085 10 10 AECEHN CCCC[C@H]([NH3+])c1ccc(N)cc1[O-] 238222887 572379651 /nfs/dbraw/zinc/37/96/51/572379651.db2.gz AJECHDNAKCAERR-JTQLQIEISA-N 0 3 194.278 2.164 10 10 AECEHN [O-]c1ccccc1[C@@]12CCC[C@@H](C1)[NH2+]2 258065569 573574895 /nfs/dbraw/zinc/57/48/95/573574895.db2.gz HMYZNRVORLTSJO-JOYOIKCWSA-N 0 3 189.258 2.133 10 10 AECEHN CC[C@H]([NH3+])c1c([O-])ccc(F)c1C 104575441 573024889 /nfs/dbraw/zinc/02/48/89/573024889.db2.gz BEPZAEMMIOGTHH-QMMMGPOBSA-N 0 3 183.226 2.250 10 10 AECEHN C[C@@H]1CC[C@H](c2ccccc2[O-])[NH2+]1 257980950 573258558 /nfs/dbraw/zinc/25/85/58/573258558.db2.gz JTJJMYLALYCNOY-PSASIEDQSA-N 0 3 177.247 2.205 10 10 AECEHN C[C@H]1CC[C@H](c2ccccc2[O-])[NH2+]1 257982636 573262665 /nfs/dbraw/zinc/26/26/65/573262665.db2.gz JTJJMYLALYCNOY-WCBMZHEXSA-N 0 3 177.247 2.205 10 10 AECEHN CSc1ccc2c(c1[O-])[C@@H]([NH3+])CC2 238378684 573392352 /nfs/dbraw/zinc/39/23/52/573392352.db2.gz UJRYNGXVLKWKPW-ZETCQYMHSA-N 0 3 195.287 2.060 10 10 AECEHN CC(C)[C@@H]1C[C@@]1([NH3+])c1ccccc1[O-] 107177306 573397252 /nfs/dbraw/zinc/39/72/52/573397252.db2.gz SFJWVVVFGLWTHI-CMPLNLGQSA-N 0 3 191.274 2.222 10 10 AECEHN Cc1cc(C)c(C2([NH3+])CC2)c([O-])c1C 259443800 573417852 /nfs/dbraw/zinc/41/78/52/573417852.db2.gz LXRDSLOWRWTJLZ-UHFFFAOYSA-N 0 3 191.274 2.265 10 10 AECEHN CC[C@H]([NH3+])c1c([O-])cc(C)cc1OC 211751884 573417985 /nfs/dbraw/zinc/41/79/85/573417985.db2.gz VPRZMUNVBRFQRY-QMMMGPOBSA-N 0 3 195.262 2.119 10 10 AECEHN CCC[C@]1(c2ccccc2[O-])CC[NH2+]1 258381895 573459816 /nfs/dbraw/zinc/45/98/16/573459816.db2.gz XVVDPHNFJJVJST-GFCCVEGCSA-N 0 3 191.274 2.381 10 10 AECEHN CN1C[C@@H](F)C[C@@H]1c1ccccc1O 107279457 573472733 /nfs/dbraw/zinc/47/27/33/573472733.db2.gz DHXGRVXSKZMDRN-WCBMZHEXSA-N 0 3 195.237 2.107 10 10 AECEHN CSc1ccc(C2([NH3+])CC2)c([O-])c1 258067338 573611083 /nfs/dbraw/zinc/61/10/83/573611083.db2.gz LWGCSBCFPRPIBJ-UHFFFAOYSA-N 0 3 195.287 2.062 10 10 AECEHN Cc1cc([O-])c(C(C)(C)[NH3+])cc1F 238465983 573649300 /nfs/dbraw/zinc/64/93/00/573649300.db2.gz NEPRZPHTEBOVJP-UHFFFAOYSA-N 0 3 183.226 2.034 10 10 AECEHN C[C@H]1CC[C@](C)(c2ccccc2[O-])[NH2+]1 258076487 573676205 /nfs/dbraw/zinc/67/62/05/573676205.db2.gz VASQSVZQUKOWLB-JOYOIKCWSA-N 0 3 191.274 2.379 10 10 AECEHN C[C@@H]1CC[C@@]([NH3+])(c2ccccc2[O-])C1 259548864 573679136 /nfs/dbraw/zinc/67/91/36/573679136.db2.gz CLCJKFCOINEAAG-SKDRFNHKSA-N 0 3 191.274 2.366 10 10 AECEHN C[C@@H]([NH3+])c1ccc2c(c1[O-])CCCC2 258096265 573713821 /nfs/dbraw/zinc/71/38/21/573713821.db2.gz OLVFCFRTZWAKGW-MRVPVSSYSA-N 0 3 191.274 2.291 10 10 AECEHN CC[NH2+][C@@H](C)c1c([O-])cccc1OC 126902205 573736488 /nfs/dbraw/zinc/73/64/88/573736488.db2.gz DXUWIASQJYUNBD-QMMMGPOBSA-N 0 3 195.262 2.071 10 10 AECEHN Cc1cc2cc(O)c(O)cc2c(C)n1 238508163 573764162 /nfs/dbraw/zinc/76/41/62/573764162.db2.gz JFKDPUBFYFUUJV-UHFFFAOYSA-N 0 3 189.214 2.263 10 10 AECEHN Cc1c(Cl)ccc([C@H]2CC[NH2+]2)c1[O-] 238508621 573770869 /nfs/dbraw/zinc/77/08/69/573770869.db2.gz RKYHYDXICACCPZ-SECBINFHSA-N 0 3 197.665 2.388 10 10 AECEHN CC(C)[C@]1(c2ccccc2[O-])CC[NH2+]1 258129799 573781049 /nfs/dbraw/zinc/78/10/49/573781049.db2.gz KKIWFQGLTVEYQL-LBPRGKRZSA-N 0 3 191.274 2.237 10 10 AECEHN CC(C)(C)Oc1ccc(C[NH3+])c([O-])c1 238119884 573792599 /nfs/dbraw/zinc/79/25/99/573792599.db2.gz LOWQORTXSVXDLG-UHFFFAOYSA-N 0 3 195.262 2.028 10 10 AECEHN CC(C)([NH3+])c1ccc2c(c1[O-])CCC2 258128744 573800985 /nfs/dbraw/zinc/80/09/85/573800985.db2.gz RHHOEOOVIINAKC-UHFFFAOYSA-N 0 3 191.274 2.075 10 10 AECEHN [NH3+]C1(c2cc3ccccc3cc2[O-])CC1 214980839 573802450 /nfs/dbraw/zinc/80/24/50/573802450.db2.gz NCISIJUUGXXNPP-UHFFFAOYSA-N 0 3 199.253 2.493 10 10 AECEHN Cc1c(F)ccc([O-])c1C(C)(C)[NH3+] 258147809 573820821 /nfs/dbraw/zinc/82/08/21/573820821.db2.gz TUVJFNURZBLKKC-UHFFFAOYSA-N 0 3 183.226 2.034 10 10 AECEHN CSc1ccc(C)c([O-])c1[C@H](C)[NH3+] 258148020 573821110 /nfs/dbraw/zinc/82/11/10/573821110.db2.gz TXCFHBXZJQQGQA-ZETCQYMHSA-N 0 3 197.303 2.442 10 10 AECEHN Cc1cc(F)cc(C(C)(C)[NH3+])c1[O-] 238527112 573829672 /nfs/dbraw/zinc/82/96/72/573829672.db2.gz MSVJSZNNVYMKPF-UHFFFAOYSA-N 0 3 183.226 2.034 10 10 AECEHN CSc1ccc([C@H](C)[NH3+])c([O-])c1 258153079 573835205 /nfs/dbraw/zinc/83/52/05/573835205.db2.gz UKKVRTWSVFWBIG-LURJTMIESA-N 0 3 183.276 2.134 10 10 AECEHN C[NH2+][C@@H](C)c1cc(F)c(C)cc1[O-] 87225059 573834562 /nfs/dbraw/zinc/83/45/62/573834562.db2.gz AHLVRDHYCQYVKC-ZETCQYMHSA-N 0 3 183.226 2.120 10 10 AECEHN CC(C)c1ccc([O-])c2c1CC[C@@H]2[NH3+] 238159007 573838593 /nfs/dbraw/zinc/83/85/93/573838593.db2.gz NIKOVTMTWVCNCN-JTQLQIEISA-N 0 3 191.274 2.462 10 10 AECEHN Cc1cccc([O-])c1[C@@H]([NH3+])C1CC1 238535873 573844190 /nfs/dbraw/zinc/84/41/90/573844190.db2.gz HCAPFTRSVSBVCF-NSHDSACASA-N 0 3 177.247 2.110 10 10 AECEHN [NH3+]C1(c2cc(CF)ccc2[O-])CCC1 258157943 573857097 /nfs/dbraw/zinc/85/70/97/573857097.db2.gz USROQQNLXAKZOD-UHFFFAOYSA-N 0 3 195.237 2.200 10 10 AECEHN CC(C)(C)[C@H]([NH3+])c1c([O-])cccc1O 238171665 573864917 /nfs/dbraw/zinc/86/49/17/573864917.db2.gz LDHASIQAVWWWQD-SNVBAGLBSA-N 0 3 195.262 2.144 10 10 AECEHN CC(C)c1cccc([C@@H]([NH3+])CF)c1[O-] 238164148 573872334 /nfs/dbraw/zinc/87/23/34/573872334.db2.gz YQMYKEJGZLYTFT-JTQLQIEISA-N 0 3 197.253 2.485 10 10 AECEHN CC(C)c1cccc([C@@H](N)CF)c1O 238164148 573872340 /nfs/dbraw/zinc/87/23/40/573872340.db2.gz YQMYKEJGZLYTFT-JTQLQIEISA-N 0 3 197.253 2.485 10 10 AECEHN CC(C)(C)[C@H]([NH3+])c1ccccc1[O-] 238175966 573877389 /nfs/dbraw/zinc/87/73/89/573877389.db2.gz RCYLUHPNQVLCLL-SNVBAGLBSA-N 0 3 179.263 2.438 10 10 AECEHN Cc1c(O)ccc([C@@H]([NH3+])C(C)C)c1[O-] 238179380 573885895 /nfs/dbraw/zinc/88/58/95/573885895.db2.gz BWIQSHSHLTZJRK-JTQLQIEISA-N 0 3 195.262 2.062 10 10 AECEHN Cc1cc([O-])c([C@@H]([NH3+])C(C)C)cc1O 238173891 573895512 /nfs/dbraw/zinc/89/55/12/573895512.db2.gz AXDIETJNTXWCTA-NSHDSACASA-N 0 3 195.262 2.062 10 10 AECEHN CC(C)(C)[C@H]([NH3+])c1ccc(N)cc1[O-] 238174571 573898073 /nfs/dbraw/zinc/89/80/73/573898073.db2.gz HZPQCANICSQATA-SNVBAGLBSA-N 0 3 194.278 2.020 10 10 AECEHN C[C@]1(c2ccccc2[O-])CCCC[NH2+]1 259020138 573936894 /nfs/dbraw/zinc/93/68/94/573936894.db2.gz YLUWQCFVAWDBAR-GFCCVEGCSA-N 0 3 191.274 2.381 10 10 AECEHN C[C@@]1(c2ccccc2[O-])CCCC[NH2+]1 259020141 573938275 /nfs/dbraw/zinc/93/82/75/573938275.db2.gz YLUWQCFVAWDBAR-LBPRGKRZSA-N 0 3 191.274 2.381 10 10 AECEHN CCC[C@@H]([NH3+])c1cc(C)cc(O)c1[O-] 238230180 573970051 /nfs/dbraw/zinc/97/00/51/573970051.db2.gz YNFSTVHEQKTQLW-SECBINFHSA-N 0 3 195.262 2.206 10 10 AECEHN CSc1cccc([C@@H](C)[NH3+])c1[O-] 104455755 573986590 /nfs/dbraw/zinc/98/65/90/573986590.db2.gz MJGANHZISVGKBJ-ZCFIWIBFSA-N 0 3 183.276 2.134 10 10 AECEHN C=Cc1ccc([O-])c([C@@H](C)[NH3+])c1 104456267 573987536 /nfs/dbraw/zinc/98/75/36/573987536.db2.gz DRNNNQJBFBRRFQ-SSDOTTSWSA-N 0 3 163.220 2.055 10 10 AECEHN CCC[C@@H]([NH3+])c1cc(O)c(C)cc1[O-] 238233152 573992837 /nfs/dbraw/zinc/99/28/37/573992837.db2.gz HJJKQIQVSNGOGD-SECBINFHSA-N 0 3 195.262 2.206 10 10 AECEHN CCC[C@H]([NH3+])c1c([O-])cc(C)cc1O 104482424 574000965 /nfs/dbraw/zinc/00/09/65/574000965.db2.gz LQQMMNWZCYTZQO-QMMMGPOBSA-N 0 3 195.262 2.206 10 10 AECEHN CCC[C@@H]([NH3+])c1ccc(O)c(C)c1[O-] 238237039 574000774 /nfs/dbraw/zinc/00/07/74/574000774.db2.gz OWPDKLCCWZQWAF-SECBINFHSA-N 0 3 195.262 2.206 10 10 AECEHN CSc1cccc([O-])c1C1([NH3+])CC1 258203326 574009570 /nfs/dbraw/zinc/00/95/70/574009570.db2.gz YQTJXMFKELPISK-UHFFFAOYSA-N 0 3 195.287 2.062 10 10 AECEHN Cc1c(F)ccc([O-])c1[C@H]([NH3+])C(C)C 104492148 574011329 /nfs/dbraw/zinc/01/13/29/574011329.db2.gz ZJRPUHVBWDNWMO-LLVKDONJSA-N 0 3 197.253 2.496 10 10 AECEHN Cc1cc([O-])c([C@H]([NH3+])C2CC2)cc1F 104509306 574019901 /nfs/dbraw/zinc/01/99/01/574019901.db2.gz ZRKJZYRRHCRLNG-LLVKDONJSA-N 0 3 195.237 2.250 10 10 AECEHN Cc1cc([O-])c([C@H]([NH3+])C(C)C)cc1F 104514293 574022451 /nfs/dbraw/zinc/02/24/51/574022451.db2.gz NCAYJPDAXQGVCD-LLVKDONJSA-N 0 3 197.253 2.496 10 10 AECEHN CC[C@@H]([NH3+])c1cc(F)c(C)cc1[O-] 104513020 574022549 /nfs/dbraw/zinc/02/25/49/574022549.db2.gz QTSXPVMUIOQNJD-SECBINFHSA-N 0 3 183.226 2.250 10 10 AECEHN CC[C@@H]([NH3+])c1c([O-])cc(C)cc1OC 104516516 574022894 /nfs/dbraw/zinc/02/28/94/574022894.db2.gz VPRZMUNVBRFQRY-MRVPVSSYSA-N 0 3 195.262 2.119 10 10 AECEHN C[NH2+][C@H](C)c1c(C)ccc(C)c1[O-] 104520854 574025338 /nfs/dbraw/zinc/02/53/38/574025338.db2.gz OXAPLKMUHRXULF-SECBINFHSA-N 0 3 179.263 2.289 10 10 AECEHN C[NH2+][C@H](C)c1ccc(C)c(C)c1[O-] 104520861 574025551 /nfs/dbraw/zinc/02/55/51/574025551.db2.gz WUFRBNFNWGJFLG-SECBINFHSA-N 0 3 179.263 2.289 10 10 AECEHN C[NH2+][C@H](C)c1c(C)cc(C)cc1[O-] 104520100 574025582 /nfs/dbraw/zinc/02/55/82/574025582.db2.gz BTTYWKMDQSPAIE-SECBINFHSA-N 0 3 179.263 2.289 10 10 AECEHN CC1(C)CC[N@@H+]1Cc1ccccc1[O-] 770511043 674008873 /nfs/dbraw/zinc/00/88/73/674008873.db2.gz XFMNJNDFMAHHMZ-UHFFFAOYSA-N 0 3 191.274 2.377 10 10 AECEHN CC1(C)CC[N@H+]1Cc1ccccc1[O-] 770511043 674008874 /nfs/dbraw/zinc/00/88/74/674008874.db2.gz XFMNJNDFMAHHMZ-UHFFFAOYSA-N 0 3 191.274 2.377 10 10 AECEHN [O-]c1ccccc1C[NH2+][C@@H]1CC12CC2 715351358 674022098 /nfs/dbraw/zinc/02/20/98/674022098.db2.gz DBDMQBDQNNVPHU-LLVKDONJSA-N 0 3 189.258 2.034 10 10 AECEHN [O-]c1ccccc1C[NH2+][C@H]1CC12CC2 715351359 674022325 /nfs/dbraw/zinc/02/23/25/674022325.db2.gz DBDMQBDQNNVPHU-NSHDSACASA-N 0 3 189.258 2.034 10 10 AECEHN C[N@H+](CCCF)Cc1ccccc1[O-] 716630368 674025616 /nfs/dbraw/zinc/02/56/16/674025616.db2.gz RUFQPXODJZXFJM-UHFFFAOYSA-N 0 3 197.253 2.184 10 10 AECEHN C[N@@H+](CCCF)Cc1ccccc1[O-] 716630368 674025617 /nfs/dbraw/zinc/02/56/17/674025617.db2.gz RUFQPXODJZXFJM-UHFFFAOYSA-N 0 3 197.253 2.184 10 10 AECEHN CC(C)Oc1cccc([O-])c1[C@H](C)[NH3+] 213867261 571677130 /nfs/dbraw/zinc/67/71/30/571677130.db2.gz NWZVXLGCIPFTBG-QMMMGPOBSA-N 0 3 195.262 2.199 10 10 AECEHN CC(C)Oc1cccc([O-])c1[C@@H](C)[NH3+] 213867208 571678566 /nfs/dbraw/zinc/67/85/66/571678566.db2.gz NWZVXLGCIPFTBG-MRVPVSSYSA-N 0 3 195.262 2.199 10 10 AECEHN COc1cc(C)c([C@@H](C)[NH3+])c([O-])c1C 213866839 571679058 /nfs/dbraw/zinc/67/90/58/571679058.db2.gz QAIHZTUVWARASR-MRVPVSSYSA-N 0 3 195.262 2.037 10 10 AECEHN COc1cc(C)c([C@H](C)[NH3+])c([O-])c1C 213866891 571679231 /nfs/dbraw/zinc/67/92/31/571679231.db2.gz QAIHZTUVWARASR-QMMMGPOBSA-N 0 3 195.262 2.037 10 10 AECEHN Cc1ccc([O-])c([C@@H](C)[NH3+])c1Cl 214433616 571754565 /nfs/dbraw/zinc/75/45/65/571754565.db2.gz ONJMJUPRNSBZRH-ZCFIWIBFSA-N 0 3 185.654 2.374 10 10 AECEHN C[NH2+]Cc1c([O-])ccc(C)c1Cl 214431641 571754084 /nfs/dbraw/zinc/75/40/84/571754084.db2.gz DJLGQWYZRDTAAL-UHFFFAOYSA-N 0 3 185.654 2.073 10 10 AECEHN Cc1ccc([O-])c([C@H](C)[NH3+])c1Cl 214433674 571755960 /nfs/dbraw/zinc/75/59/60/571755960.db2.gz ONJMJUPRNSBZRH-LURJTMIESA-N 0 3 185.654 2.374 10 10 AECEHN C[C@@H]1C[C@@H]([NH3+])c2c([O-])ccc(F)c21 19503694 571774133 /nfs/dbraw/zinc/77/41/33/571774133.db2.gz WDGOYVWTXOPYRE-IYSWYEEDSA-N 0 3 181.210 2.038 10 10 AECEHN C[C@H]1C[C@H]([NH3+])c2c([O-])ccc(F)c21 19503700 571774607 /nfs/dbraw/zinc/77/46/07/571774607.db2.gz WDGOYVWTXOPYRE-FSPLSTOPSA-N 0 3 181.210 2.038 10 10 AECEHN C[C@@H]1C[C@H]([NH3+])c2c([O-])ccc(F)c21 19503698 571774631 /nfs/dbraw/zinc/77/46/31/571774631.db2.gz WDGOYVWTXOPYRE-VDTYLAMSSA-N 0 3 181.210 2.038 10 10 AECEHN C[C@H]1C[C@@H]([NH3+])c2c([O-])ccc(F)c21 19503696 571775483 /nfs/dbraw/zinc/77/54/83/571775483.db2.gz WDGOYVWTXOPYRE-CAHLUQPWSA-N 0 3 181.210 2.038 10 10 AECEHN C[C@H]1Cc2cccc([O-])c2[C@H](C)[N@@H+]1C 1635204 571778530 /nfs/dbraw/zinc/77/85/30/571778530.db2.gz RYZBRYZTGMIVCE-IUCAKERBSA-N 0 3 191.274 2.330 10 10 AECEHN C[C@H]1Cc2cccc([O-])c2[C@H](C)[N@H+]1C 1635204 571778532 /nfs/dbraw/zinc/77/85/32/571778532.db2.gz RYZBRYZTGMIVCE-IUCAKERBSA-N 0 3 191.274 2.330 10 10 AECEHN CC(C)c1ccc(C2([NH3+])CC2)c([O-])c1 214651074 571854217 /nfs/dbraw/zinc/85/42/17/571854217.db2.gz RDPAJSBUMTYOCW-UHFFFAOYSA-N 0 3 191.274 2.463 10 10 AECEHN CC(C)c1ccc([O-])c(C2([NH3+])CC2)c1 214651147 571854429 /nfs/dbraw/zinc/85/44/29/571854429.db2.gz UKVMFGFTGPPDRY-UHFFFAOYSA-N 0 3 191.274 2.463 10 10 AECEHN Cc1c(C)c(Cl)c(C)c(C[NH3+])c1[O-] 29216134 571864488 /nfs/dbraw/zinc/86/44/88/571864488.db2.gz NGUMVTIXKVHREE-UHFFFAOYSA-N 0 3 199.681 2.430 10 10 AECEHN Cc1cc(Cl)c(C)c(C[NH3+])c1[O-] 29220945 571863158 /nfs/dbraw/zinc/86/31/58/571863158.db2.gz NMXNXJKVPZMCBK-UHFFFAOYSA-N 0 3 185.654 2.121 10 10 AECEHN Cc1cc(C(C)(C)C)cc(C[NH3+])c1[O-] 29219253 571866088 /nfs/dbraw/zinc/86/60/88/571866088.db2.gz LPDFWYKLVBKKMR-UHFFFAOYSA-N 0 3 193.290 2.457 10 10 AECEHN Cc1c(Cl)cc(C[NH3+])c([O-])c1C 29220574 571864709 /nfs/dbraw/zinc/86/47/09/571864709.db2.gz IHGOZSNMHWKJRB-UHFFFAOYSA-N 0 3 185.654 2.121 10 10 AECEHN C[C@H]1c2c([O-])cccc2C[C@@H](C)[N@H+]1C 6441801 571869863 /nfs/dbraw/zinc/86/98/63/571869863.db2.gz RYZBRYZTGMIVCE-BDAKNGLRSA-N 0 3 191.274 2.330 10 10 AECEHN C[C@H]1c2c([O-])cccc2C[C@@H](C)[N@@H+]1C 6441801 571869866 /nfs/dbraw/zinc/86/98/66/571869866.db2.gz RYZBRYZTGMIVCE-BDAKNGLRSA-N 0 3 191.274 2.330 10 10 AECEHN C[C@H]1Cc2cccc([O-])c2[C@@H](C)[N@@H+]1C 8298868 571899889 /nfs/dbraw/zinc/89/98/89/571899889.db2.gz RYZBRYZTGMIVCE-DTWKUNHWSA-N 0 3 191.274 2.330 10 10 AECEHN C[C@H]1Cc2cccc([O-])c2[C@@H](C)[N@H+]1C 8298868 571899891 /nfs/dbraw/zinc/89/98/91/571899891.db2.gz RYZBRYZTGMIVCE-DTWKUNHWSA-N 0 3 191.274 2.330 10 10 AECEHN CC(C)Cc1ccc([O-])c(C[NH3+])c1 39259823 571918010 /nfs/dbraw/zinc/91/80/10/571918010.db2.gz CNZRJQGQLCLXGI-UHFFFAOYSA-N 0 3 179.263 2.049 10 10 AECEHN CC[C@@H](C)c1ccc([O-])c(C[NH3+])c1 39259368 571918033 /nfs/dbraw/zinc/91/80/33/571918033.db2.gz WAKDTSZJFAHGHO-MRVPVSSYSA-N 0 3 179.263 2.364 10 10 AECEHN CC[N@H+](C)[C@@H](C)c1c([O-])cccc1O 233967320 571936436 /nfs/dbraw/zinc/93/64/36/571936436.db2.gz JYKQIBMYCSQSEQ-QMMMGPOBSA-N 0 3 195.262 2.111 10 10 AECEHN CC[N@@H+](C)[C@@H](C)c1c([O-])cccc1O 233967320 571936441 /nfs/dbraw/zinc/93/64/41/571936441.db2.gz JYKQIBMYCSQSEQ-QMMMGPOBSA-N 0 3 195.262 2.111 10 10 AECEHN CC[N@H+](C)[C@H](C)c1c([O-])cccc1O 233971160 571941333 /nfs/dbraw/zinc/94/13/33/571941333.db2.gz JYKQIBMYCSQSEQ-MRVPVSSYSA-N 0 3 195.262 2.111 10 10 AECEHN CC[N@@H+](C)[C@H](C)c1c([O-])cccc1O 233971160 571941336 /nfs/dbraw/zinc/94/13/36/571941336.db2.gz JYKQIBMYCSQSEQ-MRVPVSSYSA-N 0 3 195.262 2.111 10 10 AECEHN Cc1ccoc1-c1ccc(CN)n1C 74274261 571995894 /nfs/dbraw/zinc/99/58/94/571995894.db2.gz CWKFFVNBYZEFLD-UHFFFAOYSA-N 0 3 190.246 2.052 10 10 AECEHN CC(C)Oc1ccc([O-])c([C@@H](C)[NH3+])c1 71455258 572046649 /nfs/dbraw/zinc/04/66/49/572046649.db2.gz YHYMLPJTLJXWHO-MRVPVSSYSA-N 0 3 195.262 2.199 10 10 AECEHN CC(C)Oc1ccc([O-])c([C@H](C)[NH3+])c1 71455259 572047483 /nfs/dbraw/zinc/04/74/83/572047483.db2.gz YHYMLPJTLJXWHO-QMMMGPOBSA-N 0 3 195.262 2.199 10 10 AECEHN CCOc1ccc([O-])c([C@H]([NH3+])CC)c1 71455096 572048233 /nfs/dbraw/zinc/04/82/33/572048233.db2.gz WEVVHLGFRQWYCT-SNVBAGLBSA-N 0 3 195.262 2.201 10 10 AECEHN CCCOc1ccc([O-])c([C@@H](C)[NH3+])c1 71455147 572048849 /nfs/dbraw/zinc/04/88/49/572048849.db2.gz UIZZIDDHJNVJSO-MRVPVSSYSA-N 0 3 195.262 2.201 10 10 AECEHN CCCOc1ccc([O-])c([C@H](C)[NH3+])c1 71455148 572048910 /nfs/dbraw/zinc/04/89/10/572048910.db2.gz UIZZIDDHJNVJSO-QMMMGPOBSA-N 0 3 195.262 2.201 10 10 AECEHN Cc1cc([O-])c(C[NH+](C)C)c(C)c1C 34202503 572064790 /nfs/dbraw/zinc/06/47/90/572064790.db2.gz GFQIPUZITPFIAJ-UHFFFAOYSA-N 0 3 193.290 2.379 10 10 AECEHN Cc1cc([O-])c(C[NH+](C)C)cc1C 34534168 572091781 /nfs/dbraw/zinc/09/17/81/572091781.db2.gz KLYOVBGFQCEVQZ-UHFFFAOYSA-N 0 3 179.263 2.071 10 10 AECEHN CNCc1ccc(N(C)C)cc1Cl 234399380 572133889 /nfs/dbraw/zinc/13/38/89/572133889.db2.gz JMVPOFFHZZUGKX-UHFFFAOYSA-N 0 3 198.697 2.125 10 10 AECEHN CC(C)[NH2+][C@@H](C)c1cc(O)ccc1[O-] 19880703 572203800 /nfs/dbraw/zinc/20/38/00/572203800.db2.gz DHXVWZHMPDQCDM-QMMMGPOBSA-N 0 3 195.262 2.157 10 10 AECEHN CC(C)[NH2+][C@@H](C)c1ccc(O)cc1[O-] 19880600 572204888 /nfs/dbraw/zinc/20/48/88/572204888.db2.gz XDGMYXJKDZXQBN-QMMMGPOBSA-N 0 3 195.262 2.157 10 10 AECEHN CC(C)[NH2+][C@H](C)c1ccc(O)cc1[O-] 19880601 572205148 /nfs/dbraw/zinc/20/51/48/572205148.db2.gz XDGMYXJKDZXQBN-MRVPVSSYSA-N 0 3 195.262 2.157 10 10 AECEHN CC(C)[NH2+][C@H](C)c1cc(O)ccc1[O-] 19880706 572205542 /nfs/dbraw/zinc/20/55/42/572205542.db2.gz DHXVWZHMPDQCDM-MRVPVSSYSA-N 0 3 195.262 2.157 10 10 AECEHN C[C@H]([NH2+][C@@H]1C[C@@H]1C)c1ccccc1[O-] 52271419 572336412 /nfs/dbraw/zinc/33/64/12/572336412.db2.gz PXZKGGYLJVTTCE-ATZCPNFKSA-N 0 3 191.274 2.451 10 10 AECEHN C[C@H]([NH2+][C@H]1C[C@H]1C)c1ccccc1[O-] 52271411 572336843 /nfs/dbraw/zinc/33/68/43/572336843.db2.gz PXZKGGYLJVTTCE-YWVKMMECSA-N 0 3 191.274 2.451 10 10 AECEHN [O-]c1ccccc1C[NH2+]C1CCC1 52207010 572337049 /nfs/dbraw/zinc/33/70/49/572337049.db2.gz RSNIGRVYAWHXPA-UHFFFAOYSA-N 0 3 177.247 2.034 10 10 AECEHN C[C@H]([NH2+][C@@H]1C[C@H]1C)c1ccccc1[O-] 52271417 572337535 /nfs/dbraw/zinc/33/75/35/572337535.db2.gz PXZKGGYLJVTTCE-WCABBAIRSA-N 0 3 191.274 2.451 10 10 AECEHN C[C@H]([NH2+][C@H]1C[C@@H]1C)c1ccccc1[O-] 52271414 572339200 /nfs/dbraw/zinc/33/92/00/572339200.db2.gz PXZKGGYLJVTTCE-QXEWZRGKSA-N 0 3 191.274 2.451 10 10 AECEHN CCCC[C@H]([NH3+])c1c([O-])cccc1O 238218127 572349498 /nfs/dbraw/zinc/34/94/98/572349498.db2.gz UEUPPRXYCZFRRN-QMMMGPOBSA-N 0 3 195.262 2.288 10 10 AECEHN CCCC[C@@H]([NH3+])c1ccc(N)cc1[O-] 238793473 572412555 /nfs/dbraw/zinc/41/25/55/572412555.db2.gz AJECHDNAKCAERR-SNVBAGLBSA-N 0 3 194.278 2.164 10 10 AECEHN CCCC[C@@H]([NH3+])c1c([O-])cccc1O 238793155 572412505 /nfs/dbraw/zinc/41/25/05/572412505.db2.gz UEUPPRXYCZFRRN-MRVPVSSYSA-N 0 3 195.262 2.288 10 10 AECEHN CCCOc1ccc([C@H](C)[NH3+])c([O-])c1 238263132 572480907 /nfs/dbraw/zinc/48/09/07/572480907.db2.gz OKNMWXRSZWRKLP-QMMMGPOBSA-N 0 3 195.262 2.201 10 10 AECEHN CC1(C)C[C@H]1[NH2+]Cc1ccccc1[O-] 45115445 572508605 /nfs/dbraw/zinc/50/86/05/572508605.db2.gz QSIDZVDUVPAIRP-LLVKDONJSA-N 0 3 191.274 2.280 10 10 AECEHN CCOc1ccc([C@@H]([NH3+])CC)c([O-])c1 238294483 572535007 /nfs/dbraw/zinc/53/50/07/572535007.db2.gz WVWYAVPKLVTVKW-JTQLQIEISA-N 0 3 195.262 2.201 10 10 AECEHN CCOc1ccc([C@H]([NH3+])CC)c([O-])c1 238296885 572537984 /nfs/dbraw/zinc/53/79/84/572537984.db2.gz WVWYAVPKLVTVKW-SNVBAGLBSA-N 0 3 195.262 2.201 10 10 AECEHN Cc1cc([O-])c([C@@H]2CCC[NH2+]2)cc1C 72201633 572650962 /nfs/dbraw/zinc/65/09/62/572650962.db2.gz HMARUASMOPAPOV-NSHDSACASA-N 0 3 191.274 2.434 10 10 AECEHN Cc1cc([O-])c([C@@H]2CCC[NH2+]2)cc1F 72201685 572651208 /nfs/dbraw/zinc/65/12/08/572651208.db2.gz XJHSQCRACXCKJD-JTQLQIEISA-N 0 3 195.237 2.264 10 10 AECEHN Cc1cc([O-])c([C@H]2CCC[NH2+]2)cc1C 72201634 572650992 /nfs/dbraw/zinc/65/09/92/572650992.db2.gz HMARUASMOPAPOV-LLVKDONJSA-N 0 3 191.274 2.434 10 10 AECEHN Cc1cc(F)cc([C@H]2CCC[NH2+]2)c1[O-] 72201684 572652183 /nfs/dbraw/zinc/65/21/83/572652183.db2.gz OSJYCHUZTNJXBW-SNVBAGLBSA-N 0 3 195.237 2.264 10 10 AECEHN Cc1cc([O-])c([C@H]2CCC[NH2+]2)cc1F 72201686 572652340 /nfs/dbraw/zinc/65/23/40/572652340.db2.gz XJHSQCRACXCKJD-SNVBAGLBSA-N 0 3 195.237 2.264 10 10 AECEHN CCc1ccc([O-])c([C@@H]2CCC[NH2+]2)c1 72201629 572653158 /nfs/dbraw/zinc/65/31/58/572653158.db2.gz APGXACLSSRFHAC-NSHDSACASA-N 0 3 191.274 2.379 10 10 AECEHN CCc1ccc([O-])c([C@H]2CCC[NH2+]2)c1 72201630 572653344 /nfs/dbraw/zinc/65/33/44/572653344.db2.gz APGXACLSSRFHAC-LLVKDONJSA-N 0 3 191.274 2.379 10 10 AECEHN C/C=C\C[NH2+]Cc1ccccc1[O-] 308106596 572733148 /nfs/dbraw/zinc/73/31/48/572733148.db2.gz REKFMETVQJYTIY-IHWYPQMZSA-N 0 3 177.247 2.058 10 10 AECEHN Cc1ccc([O-])c(C[NH2+][C@H]2C[C@@H]2C)c1 70955708 572758028 /nfs/dbraw/zinc/75/80/28/572758028.db2.gz KCXBSGDKDMEUMF-ONGXEEELSA-N 0 3 191.274 2.199 10 10 AECEHN Cc1ccc([O-])c(C[NH2+][C@H]2C[C@H]2C)c1 70955711 572759261 /nfs/dbraw/zinc/75/92/61/572759261.db2.gz KCXBSGDKDMEUMF-KOLCDFICSA-N 0 3 191.274 2.199 10 10 AECEHN Cc1ccc([O-])c(C[NH2+][C@@H]2C[C@@H]2C)c1 70955703 572759655 /nfs/dbraw/zinc/75/96/55/572759655.db2.gz KCXBSGDKDMEUMF-GXSJLCMTSA-N 0 3 191.274 2.199 10 10 AECEHN CCc1ccc(C[NH+](C)C)c([O-])c1 141569610 572779598 /nfs/dbraw/zinc/77/95/98/572779598.db2.gz DJMVXXDENBMCPQ-UHFFFAOYSA-N 0 3 179.263 2.016 10 10 AECEHN Cc1ccc(C)c([C@H](C)[NH3+])c1[O-] 71462801 572822309 /nfs/dbraw/zinc/82/23/09/572822309.db2.gz LHFCVAHXKNRAMG-QMMMGPOBSA-N 0 3 165.236 2.029 10 10 AECEHN CC[C@@H]([NH3+])c1c(C)ccc(C)c1[O-] 71462803 572822799 /nfs/dbraw/zinc/82/27/99/572822799.db2.gz ROXURNDYQNTGFL-SECBINFHSA-N 0 3 179.263 2.419 10 10 AECEHN CC[C@H]([NH3+])c1c(C)ccc(C)c1[O-] 71462802 572823520 /nfs/dbraw/zinc/82/35/20/572823520.db2.gz ROXURNDYQNTGFL-VIFPVBQESA-N 0 3 179.263 2.419 10 10 AECEHN CCOc1ccc([O-])c([C@@H]([NH3+])CC)c1 71455095 572823953 /nfs/dbraw/zinc/82/39/53/572823953.db2.gz WEVVHLGFRQWYCT-JTQLQIEISA-N 0 3 195.262 2.201 10 10 AECEHN Cc1ccc(C)c([C@@H](C)[NH3+])c1[O-] 71462800 572824124 /nfs/dbraw/zinc/82/41/24/572824124.db2.gz LHFCVAHXKNRAMG-MRVPVSSYSA-N 0 3 165.236 2.029 10 10 AECEHN [O-]c1ccccc1C[NH2+]C/C=C/Cl 236564724 572834403 /nfs/dbraw/zinc/83/44/03/572834403.db2.gz IWTQIZYZAMNXRJ-ZZXKWVIFSA-N 0 3 197.665 2.234 10 10 AECEHN Cc1ccc(C(C)C)c([O-])c1C[NH3+] 75844985 572907012 /nfs/dbraw/zinc/90/70/12/572907012.db2.gz CUXHPQYIJBKXSI-UHFFFAOYSA-N 0 3 179.263 2.283 10 10 AECEHN Cc1ccc(C[NH2+]C2CCC2)c([O-])c1 258207255 572994805 /nfs/dbraw/zinc/99/48/05/572994805.db2.gz WAMJPINKJCYIEA-UHFFFAOYSA-N 0 3 191.274 2.343 10 10 AECEHN C[NH2+][C@H](C)c1cc(F)cc(C)c1[O-] 104525578 572997921 /nfs/dbraw/zinc/99/79/21/572997921.db2.gz FRTPPKSILFGPJW-SSDOTTSWSA-N 0 3 183.226 2.120 10 10 AECEHN CSc1ccc(C(C)(C)[NH3+])c([O-])c1 258214345 573004241 /nfs/dbraw/zinc/00/42/41/573004241.db2.gz ZUDCFWUFAZQXLO-UHFFFAOYSA-N 0 3 197.303 2.308 10 10 AECEHN CC[C@@H]([NH3+])c1c([O-])ccc(F)c1C 104575445 573023733 /nfs/dbraw/zinc/02/37/33/573023733.db2.gz BEPZAEMMIOGTHH-MRVPVSSYSA-N 0 3 183.226 2.250 10 10 AECEHN CC[C@]1(c2ccccc2[O-])CCC[NH2+]1 257931414 573031484 /nfs/dbraw/zinc/03/14/84/573031484.db2.gz BMDDYLPLEXQEGO-GFCCVEGCSA-N 0 3 191.274 2.381 10 10 AECEHN CC[C@@]1(c2ccccc2[O-])CCC[NH2+]1 257931417 573033047 /nfs/dbraw/zinc/03/30/47/573033047.db2.gz BMDDYLPLEXQEGO-LBPRGKRZSA-N 0 3 191.274 2.381 10 10 AECEHN CC(C)[C@H]1C[NH2+]Cc2c([O-])cccc21 257939911 573071715 /nfs/dbraw/zinc/07/17/15/573071715.db2.gz BYNYZTAYZOLMHN-SNVBAGLBSA-N 0 3 191.274 2.235 10 10 AECEHN CC(C)[C@@H]1C[NH2+]Cc2c([O-])cccc21 257939907 573074740 /nfs/dbraw/zinc/07/47/40/573074740.db2.gz BYNYZTAYZOLMHN-JTQLQIEISA-N 0 3 191.274 2.235 10 10 AECEHN CC[C@@H]([NH3+])c1cc(C)c(C)cc1[O-] 238271489 573082389 /nfs/dbraw/zinc/08/23/89/573082389.db2.gz CMEACEAVNNVWBE-SNVBAGLBSA-N 0 3 179.263 2.419 10 10 AECEHN CC[C@@H]([NH3+])c1cc(C)c(C)c(O)c1[O-] 238271470 573083190 /nfs/dbraw/zinc/08/31/90/573083190.db2.gz DWVMWKYEGYRWNC-SECBINFHSA-N 0 3 195.262 2.124 10 10 AECEHN CCc1cc(O)c([O-])c([C@H]([NH3+])CC)c1 238272505 573083549 /nfs/dbraw/zinc/08/35/49/573083549.db2.gz URSWSNRSFJLDDD-SECBINFHSA-N 0 3 195.262 2.070 10 10 AECEHN CCCc1cc(C)cc(C[NH3+])c1[O-] 238275292 573088486 /nfs/dbraw/zinc/08/84/86/573088486.db2.gz OMIZWCIKPBNQBG-UHFFFAOYSA-N 0 3 179.263 2.112 10 10 AECEHN CC[C@@H]([NH3+])c1cc(OC)c(C)cc1[O-] 238276592 573097757 /nfs/dbraw/zinc/09/77/57/573097757.db2.gz NLESTKFKNFZNOV-SECBINFHSA-N 0 3 195.262 2.119 10 10 AECEHN CCc1ccc([C@@H]2CCC[NH2+]2)c([O-])c1 238280034 573105566 /nfs/dbraw/zinc/10/55/66/573105566.db2.gz LBBPMMVGBBBPHD-NSHDSACASA-N 0 3 191.274 2.379 10 10 AECEHN CCc1ccc2c(c1[O-])[C@H]([NH3+])CCC2 238287839 573119135 /nfs/dbraw/zinc/11/91/35/573119135.db2.gz QOYOKTWAGYHOII-SNVBAGLBSA-N 0 3 191.274 2.291 10 10 AECEHN CCc1ccc([O-])c2c1CCC[C@@H]2[NH3+] 238283981 573136368 /nfs/dbraw/zinc/13/63/68/573136368.db2.gz RFFHFXQBTHHDGB-JTQLQIEISA-N 0 3 191.274 2.291 10 10 AECEHN CCc1ccc([O-])c2c1CCC[C@H]2[NH3+] 238284084 573137077 /nfs/dbraw/zinc/13/70/77/573137077.db2.gz RFFHFXQBTHHDGB-SNVBAGLBSA-N 0 3 191.274 2.291 10 10 AECEHN CCc1cccc(C2([NH3+])CCC2)c1[O-] 238294837 573160823 /nfs/dbraw/zinc/16/08/23/573160823.db2.gz DVKOBZUEXNYDRN-UHFFFAOYSA-N 0 3 191.274 2.293 10 10 AECEHN CC[C@H]([NH2+]CCF)c1ccccc1[O-] 308508968 573174531 /nfs/dbraw/zinc/17/45/31/573174531.db2.gz BCTDVOWUGRERHQ-JTQLQIEISA-N 0 3 197.253 2.402 10 10 AECEHN CC[C@@H]([NH2+]CCF)c1ccccc1[O-] 308508969 573174444 /nfs/dbraw/zinc/17/44/44/573174444.db2.gz BCTDVOWUGRERHQ-SNVBAGLBSA-N 0 3 197.253 2.402 10 10 AECEHN CCc1cc(O)c([O-])c([C@@H]([NH3+])CC)c1 238311769 573201753 /nfs/dbraw/zinc/20/17/53/573201753.db2.gz URSWSNRSFJLDDD-VIFPVBQESA-N 0 3 195.262 2.070 10 10 AECEHN CC[C@H]([NH3+])c1cc(OC)c(C)cc1[O-] 238314126 573202213 /nfs/dbraw/zinc/20/22/13/573202213.db2.gz NLESTKFKNFZNOV-VIFPVBQESA-N 0 3 195.262 2.119 10 10 AECEHN CC[C@H]([NH3+])c1cc(C)c(C)cc1[O-] 238311029 573203774 /nfs/dbraw/zinc/20/37/74/573203774.db2.gz CMEACEAVNNVWBE-JTQLQIEISA-N 0 3 179.263 2.419 10 10 AECEHN Cc1ccc([O-])c(C(C)(C)[NH3+])c1C 257976009 573232455 /nfs/dbraw/zinc/23/24/55/573232455.db2.gz IYLMHGALHZTKKT-UHFFFAOYSA-N 0 3 179.263 2.203 10 10 AECEHN Cc1cc(C)c(C(C)(C)[NH3+])c([O-])c1 82871631 573251493 /nfs/dbraw/zinc/25/14/93/573251493.db2.gz TXNVLDWCILRKHZ-UHFFFAOYSA-N 0 3 179.263 2.203 10 10 AECEHN C[C@H]1CC[C@@H](c2ccccc2[O-])[NH2+]1 257982639 573262243 /nfs/dbraw/zinc/26/22/43/573262243.db2.gz JTJJMYLALYCNOY-WPRPVWTQSA-N 0 3 177.247 2.205 10 10 AECEHN Cc1ccc(C[NH+](C)C)c([O-])c1C 238331174 573279094 /nfs/dbraw/zinc/27/90/94/573279094.db2.gz JPZIKCBGNZKJSS-UHFFFAOYSA-N 0 3 179.263 2.071 10 10 AECEHN C[NH2+][C@H](C)c1cc(SC)ccc1[O-] 238332891 573282264 /nfs/dbraw/zinc/28/22/64/573282264.db2.gz XHZYAJZAYKEZFC-SSDOTTSWSA-N 0 3 197.303 2.395 10 10 AECEHN Cc1ccc(C2([NH3+])CCC2)c([O-])c1C 258006217 573349618 /nfs/dbraw/zinc/34/96/18/573349618.db2.gz HAKSMISNODSYMY-UHFFFAOYSA-N 0 3 191.274 2.347 10 10 AECEHN Cc1c(Cl)ccc([C@H](C)[NH3+])c1[O-] 211723915 573389680 /nfs/dbraw/zinc/38/96/80/573389680.db2.gz STFPMPHKJSRDSG-LURJTMIESA-N 0 3 185.654 2.374 10 10 AECEHN CSc1ccc2c(c1[O-])[C@H]([NH3+])CC2 238378567 573391470 /nfs/dbraw/zinc/39/14/70/573391470.db2.gz UJRYNGXVLKWKPW-SSDOTTSWSA-N 0 3 195.287 2.060 10 10 AECEHN CC(C)[C@H]1C[C@@]1([NH3+])c1ccccc1[O-] 107177307 573401130 /nfs/dbraw/zinc/40/11/30/573401130.db2.gz SFJWVVVFGLWTHI-ZYHUDNBSSA-N 0 3 191.274 2.222 10 10 AECEHN CC[C@H]([NH3+])c1cc(F)c(C)cc1[O-] 211737912 573403392 /nfs/dbraw/zinc/40/33/92/573403392.db2.gz QTSXPVMUIOQNJD-VIFPVBQESA-N 0 3 183.226 2.250 10 10 AECEHN COc1cccc([O-])c1[C@@H](C)[NH+](C)C 238382172 573410018 /nfs/dbraw/zinc/41/00/18/573410018.db2.gz HZVVKJCABQLHRF-MRVPVSSYSA-N 0 3 195.262 2.023 10 10 AECEHN COc1cccc([O-])c1[C@H](C)[NH+](C)C 238382566 573411127 /nfs/dbraw/zinc/41/11/27/573411127.db2.gz HZVVKJCABQLHRF-QMMMGPOBSA-N 0 3 195.262 2.023 10 10 AECEHN Cc1c(F)ccc([O-])c1C1([NH3+])CCC1 258030343 573433827 /nfs/dbraw/zinc/43/38/27/573433827.db2.gz IZRKAOLUAWEGCK-UHFFFAOYSA-N 0 3 195.237 2.178 10 10 AECEHN C[C@]1(c2ccccc2[O-])CC=CC[NH2+]1 210719080 573443046 /nfs/dbraw/zinc/44/30/46/573443046.db2.gz OORARNWRYVQACW-GFCCVEGCSA-N 0 3 189.258 2.157 10 10 AECEHN C[NH2+][C@@H](C)c1c(C)cc(C)cc1[O-] 211766437 573449062 /nfs/dbraw/zinc/44/90/62/573449062.db2.gz BTTYWKMDQSPAIE-VIFPVBQESA-N 0 3 179.263 2.289 10 10 AECEHN [O-]c1ccccc1[C@@H]1C[C@@H]2C[C@@H]2C[NH2+]1 257817666 573450667 /nfs/dbraw/zinc/45/06/67/573450667.db2.gz DVYRSZMCVZLQEP-NGZCFLSTSA-N 0 3 189.258 2.063 10 10 AECEHN [O-]c1ccccc1[C@@H]1C[C@H]2C[C@H]2C[NH2+]1 257817668 573455530 /nfs/dbraw/zinc/45/55/30/573455530.db2.gz DVYRSZMCVZLQEP-YWVKMMECSA-N 0 3 189.258 2.063 10 10 AECEHN CCC[C@@]1(c2ccccc2[O-])CC[NH2+]1 258381897 573462666 /nfs/dbraw/zinc/46/26/66/573462666.db2.gz XVVDPHNFJJVJST-LBPRGKRZSA-N 0 3 191.274 2.381 10 10 AECEHN CN1C[C@H](F)C[C@@H]1c1ccccc1O 107279454 573471504 /nfs/dbraw/zinc/47/15/04/573471504.db2.gz DHXGRVXSKZMDRN-PSASIEDQSA-N 0 3 195.237 2.107 10 10 AECEHN CN1CC[C@H](F)[C@@H]1c1ccccc1O 107279482 573471700 /nfs/dbraw/zinc/47/17/00/573471700.db2.gz NYWFSWMGOMYVLJ-ONGXEEELSA-N 0 3 195.237 2.107 10 10 AECEHN CC(C)([NH3+])c1cc2c(cc1[O-])CCC2 258045148 573477198 /nfs/dbraw/zinc/47/71/98/573477198.db2.gz KBTQMSMQKZVWPP-UHFFFAOYSA-N 0 3 191.274 2.075 10 10 AECEHN [O-]c1cccc2c1[C@H]([NH+]1CCC1)CC2 257819058 573482762 /nfs/dbraw/zinc/48/27/62/573482762.db2.gz FIXMAVGYCKCJLW-SNVBAGLBSA-N 0 3 189.258 2.085 10 10 AECEHN CSc1ccc([O-])c(C(C)(C)[NH3+])c1 238417497 573502706 /nfs/dbraw/zinc/50/27/06/573502706.db2.gz UCLPZYZRJCIJAI-UHFFFAOYSA-N 0 3 197.303 2.308 10 10 AECEHN CSc1ccc([O-])c2c1CC[C@H]2[NH3+] 238418348 573501552 /nfs/dbraw/zinc/50/15/52/573501552.db2.gz IAMOMIRZLAPMEO-SSDOTTSWSA-N 0 3 195.287 2.060 10 10 AECEHN Cc1cc(Cl)cc([C@H]2CC[NH2+]2)c1[O-] 95784428 573566112 /nfs/dbraw/zinc/56/61/12/573566112.db2.gz SHTKZCOEMXJOLV-SECBINFHSA-N 0 3 197.665 2.388 10 10 AECEHN Cc1ccc([C@@H](C)[NH3+])c([O-])c1C 95782915 573566318 /nfs/dbraw/zinc/56/63/18/573566318.db2.gz HKXDDFRSLWBKCX-MRVPVSSYSA-N 0 3 165.236 2.029 10 10 AECEHN Cc1cc(Cl)cc(C2([NH3+])CC2)c1[O-] 214917692 573578144 /nfs/dbraw/zinc/57/81/44/573578144.db2.gz SLJUTZGPVBUHRL-UHFFFAOYSA-N 0 3 197.665 2.302 10 10 AECEHN CCC1CN(Cc2ccc(N)cc2)C1 86687966 573578395 /nfs/dbraw/zinc/57/83/95/573578395.db2.gz DQUAVMKBTHJUBA-UHFFFAOYSA-N 0 3 190.290 2.111 10 10 AECEHN CC1(C)CN(Cc2ccc(N)cc2)C1 86687969 573580018 /nfs/dbraw/zinc/58/00/18/573580018.db2.gz BPAFWQUGRONPBP-UHFFFAOYSA-N 0 3 190.290 2.111 10 10 AECEHN Cc1cccc(CN[C@H](C)CF)c1O 308650141 573629684 /nfs/dbraw/zinc/62/96/84/573629684.db2.gz JWCPKWNPACTALA-SECBINFHSA-N 0 3 197.253 2.148 10 10 AECEHN Cc1ccc([O-])c2c1SCC[C@H]2[NH3+] 238459181 573630972 /nfs/dbraw/zinc/63/09/72/573630972.db2.gz JIXAJEDZBTWUDX-SSDOTTSWSA-N 0 3 195.287 2.196 10 10 AECEHN Cc1cccc(CN[C@@H](C)CF)c1O 308650142 573631064 /nfs/dbraw/zinc/63/10/64/573631064.db2.gz JWCPKWNPACTALA-VIFPVBQESA-N 0 3 197.253 2.148 10 10 AECEHN C[C@H]1CC[C@@](C)(c2ccccc2[O-])[NH2+]1 258076480 573672164 /nfs/dbraw/zinc/67/21/64/573672164.db2.gz VASQSVZQUKOWLB-CABZTGNLSA-N 0 3 191.274 2.379 10 10 AECEHN C[C@@H]1CC[C@@](C)(c2ccccc2[O-])[NH2+]1 258076494 573673277 /nfs/dbraw/zinc/67/32/77/573673277.db2.gz VASQSVZQUKOWLB-SKDRFNHKSA-N 0 3 191.274 2.379 10 10 AECEHN C[C@@H]1CC[C@](C)(c2ccccc2[O-])[NH2+]1 258076475 573673478 /nfs/dbraw/zinc/67/34/78/573673478.db2.gz VASQSVZQUKOWLB-BXKDBHETSA-N 0 3 191.274 2.379 10 10 AECEHN C[C@@H]1CC[C@]([NH3+])(c2ccccc2[O-])C1 259548859 573680102 /nfs/dbraw/zinc/68/01/02/573680102.db2.gz CLCJKFCOINEAAG-BXKDBHETSA-N 0 3 191.274 2.366 10 10 AECEHN C[C@H]1CC[C@@]([NH3+])(c2ccccc2[O-])C1 259548861 573680337 /nfs/dbraw/zinc/68/03/37/573680337.db2.gz CLCJKFCOINEAAG-CABZTGNLSA-N 0 3 191.274 2.366 10 10 AECEHN CC[NH2+][C@H]1CCCc2cccc([O-])c21 257849739 573704764 /nfs/dbraw/zinc/70/47/64/573704764.db2.gz OMNNGEDZWYZYCF-JTQLQIEISA-N 0 3 191.274 2.379 10 10 AECEHN CC[NH2+][C@@H]1CCCc2cccc([O-])c21 257849741 573707484 /nfs/dbraw/zinc/70/74/84/573707484.db2.gz OMNNGEDZWYZYCF-SNVBAGLBSA-N 0 3 191.274 2.379 10 10 AECEHN CC(C)[C@@H]([NH3+])c1ccccc1[O-] 75854037 573708197 /nfs/dbraw/zinc/70/81/97/573708197.db2.gz QELSFNFBRLPCBN-SNVBAGLBSA-N 0 3 165.236 2.048 10 10 AECEHN Cc1ccc2c(c1[O-])[C@H]([NH3+])CCC2 238491013 573710367 /nfs/dbraw/zinc/71/03/67/573710367.db2.gz ZCFHAYKZGYIKPB-SECBINFHSA-N 0 3 177.247 2.037 10 10 AECEHN CC(C)[C@H]([NH3+])c1ccccc1[O-] 75854036 573712494 /nfs/dbraw/zinc/71/24/94/573712494.db2.gz QELSFNFBRLPCBN-JTQLQIEISA-N 0 3 165.236 2.048 10 10 AECEHN Cc1cc([O-])c2c(c1)CCC[C@@H]2[NH3+] 238492641 573716120 /nfs/dbraw/zinc/71/61/20/573716120.db2.gz WLRISDFJGRWRNE-VIFPVBQESA-N 0 3 177.247 2.037 10 10 AECEHN CC1(F)CC([NH3+])(c2ccccc2[O-])C1 258105589 573722594 /nfs/dbraw/zinc/72/25/94/573722594.db2.gz OGPHTUUEEAZVND-UHFFFAOYSA-N 0 3 195.237 2.068 10 10 AECEHN Cc1ccc([O-])c([C@@H](C)[NH3+])c1C 108285633 573729054 /nfs/dbraw/zinc/72/90/54/573729054.db2.gz WVRCYIXCZDJUPA-MRVPVSSYSA-N 0 3 165.236 2.029 10 10 AECEHN Cc1ccc([O-])c([C@H](C)[NH3+])c1C 108285635 573729496 /nfs/dbraw/zinc/72/94/96/573729496.db2.gz WVRCYIXCZDJUPA-QMMMGPOBSA-N 0 3 165.236 2.029 10 10 AECEHN Cc1cc([O-])c([C@@H]([NH3+])C2CC2)cc1C 238488385 573729956 /nfs/dbraw/zinc/72/99/56/573729956.db2.gz NYQZGHDPABDCPS-LBPRGKRZSA-N 0 3 191.274 2.419 10 10 AECEHN CC[NH2+][C@H](C)c1c([O-])cccc1OC 126902414 573734193 /nfs/dbraw/zinc/73/41/93/573734193.db2.gz DXUWIASQJYUNBD-MRVPVSSYSA-N 0 3 195.262 2.071 10 10 AECEHN Cc1ccc2c(c1[O-])[C@H]([NH3+])CCS2 238502521 573737551 /nfs/dbraw/zinc/73/75/51/573737551.db2.gz ZDZQNSPIYJXPFI-SSDOTTSWSA-N 0 3 195.287 2.196 10 10 AECEHN C[C@@H]([NH3+])c1cc2c(cc1[O-])CCCC2 108301794 573743501 /nfs/dbraw/zinc/74/35/01/573743501.db2.gz UPWPEQMIBBIKBC-MRVPVSSYSA-N 0 3 191.274 2.291 10 10 AECEHN C[C@H]([NH3+])c1cc2c(cc1[O-])CCCC2 108301792 573744198 /nfs/dbraw/zinc/74/41/98/573744198.db2.gz UPWPEQMIBBIKBC-QMMMGPOBSA-N 0 3 191.274 2.291 10 10 AECEHN Cc1c(Cl)ccc([C@@H]2CC[NH2+]2)c1[O-] 238508356 573764401 /nfs/dbraw/zinc/76/44/01/573764401.db2.gz RKYHYDXICACCPZ-VIFPVBQESA-N 0 3 197.665 2.388 10 10 AECEHN CC(C)[C@@]1(c2ccccc2[O-])CC[NH2+]1 258129798 573779601 /nfs/dbraw/zinc/77/96/01/573779601.db2.gz KKIWFQGLTVEYQL-GFCCVEGCSA-N 0 3 191.274 2.237 10 10 AECEHN Cc1ccc([C@@H]2CCC[NH2+]2)c([O-])c1C 238513657 573780215 /nfs/dbraw/zinc/78/02/15/573780215.db2.gz AVWSXCFSPGLTOL-NSHDSACASA-N 0 3 191.274 2.434 10 10 AECEHN [NH3+]C1(c2c([O-])ccc3ccccc23)CC1 214980780 573800621 /nfs/dbraw/zinc/80/06/21/573800621.db2.gz AVYCRGIPZOHGEY-UHFFFAOYSA-N 0 3 199.253 2.493 10 10 AECEHN CC(C)c1ccc([O-])c2c1CC[NH2+]C2 257880299 573815801 /nfs/dbraw/zinc/81/58/01/573815801.db2.gz VIRNSTGJHPQTCW-UHFFFAOYSA-N 0 3 191.274 2.161 10 10 AECEHN CSc1ccc(C)c([O-])c1[C@@H](C)[NH3+] 258148016 573818806 /nfs/dbraw/zinc/81/88/06/573818806.db2.gz TXCFHBXZJQQGQA-SSDOTTSWSA-N 0 3 197.303 2.442 10 10 AECEHN CC(C)(C)[C@@H]([NH3+])c1c([O-])cccc1O 238135447 573819964 /nfs/dbraw/zinc/81/99/64/573819964.db2.gz LDHASIQAVWWWQD-JTQLQIEISA-N 0 3 195.262 2.144 10 10 AECEHN C[NH2+][C@H](C)c1cc(F)c(C)cc1[O-] 87225056 573832865 /nfs/dbraw/zinc/83/28/65/573832865.db2.gz AHLVRDHYCQYVKC-SSDOTTSWSA-N 0 3 183.226 2.120 10 10 AECEHN C[NH+](C)[C@H]1CCCc2cccc([O-])c21 257886524 573834412 /nfs/dbraw/zinc/83/44/12/573834412.db2.gz WIMNYKLTVOYRHZ-JTQLQIEISA-N 0 3 191.274 2.331 10 10 AECEHN C[NH+](C)[C@@H]1CCCc2cccc([O-])c21 257886527 573834033 /nfs/dbraw/zinc/83/40/33/573834033.db2.gz WIMNYKLTVOYRHZ-SNVBAGLBSA-N 0 3 191.274 2.331 10 10 AECEHN CSc1ccc([C@@H](C)[NH3+])c([O-])c1 258153081 573838159 /nfs/dbraw/zinc/83/81/59/573838159.db2.gz UKKVRTWSVFWBIG-ZCFIWIBFSA-N 0 3 183.276 2.134 10 10 AECEHN CC(C)Oc1ccc([C@H](C)[NH3+])c([O-])c1 238156821 573839681 /nfs/dbraw/zinc/83/96/81/573839681.db2.gz FDURXEKNPOEGPO-QMMMGPOBSA-N 0 3 195.262 2.199 10 10 AECEHN CC(C)c1ccc([O-])c2c1CC[C@H]2[NH3+] 238159123 573843037 /nfs/dbraw/zinc/84/30/37/573843037.db2.gz NIKOVTMTWVCNCN-SNVBAGLBSA-N 0 3 191.274 2.462 10 10 AECEHN Cc1cccc([O-])c1[C@@H]1CCC[NH2+]1 238536374 573843402 /nfs/dbraw/zinc/84/34/02/573843402.db2.gz RJPPSHDBTRHKGM-VIFPVBQESA-N 0 3 177.247 2.125 10 10 AECEHN Cc1cccc([O-])c1[C@H]1CCC[NH2+]1 238537100 573845637 /nfs/dbraw/zinc/84/56/37/573845637.db2.gz RJPPSHDBTRHKGM-SECBINFHSA-N 0 3 177.247 2.125 10 10 AECEHN Cc1cccc([O-])c1[C@@H]([NH3+])C(C)C 238167517 573859656 /nfs/dbraw/zinc/85/96/56/573859656.db2.gz NDPXQNUTGWNKJO-NSHDSACASA-N 0 3 179.263 2.356 10 10 AECEHN Cc1cc(O)c([O-])c([C@H]([NH3+])C(C)C)c1 238170101 573862434 /nfs/dbraw/zinc/86/24/34/573862434.db2.gz KAEUZKQCYBOASK-SNVBAGLBSA-N 0 3 195.262 2.062 10 10 AECEHN Cc1cc(O)c([O-])c([C@@H]([NH3+])C(C)C)c1 238170524 573863506 /nfs/dbraw/zinc/86/35/06/573863506.db2.gz KAEUZKQCYBOASK-JTQLQIEISA-N 0 3 195.262 2.062 10 10 AECEHN Cc1cccc(C2([NH3+])CCC2)c1[O-] 238546973 573863515 /nfs/dbraw/zinc/86/35/15/573863515.db2.gz GSQARFMVAKEJKB-UHFFFAOYSA-N 0 3 177.247 2.039 10 10 AECEHN [O-]c1ccccc1[C@@H]1[NH2+]CC2CC1C2 257889593 573868925 /nfs/dbraw/zinc/86/89/25/573868925.db2.gz WUPXBQBXDVATOQ-SHVIVCPWSA-N 0 3 189.258 2.063 10 10 AECEHN CC(C)c1cccc([C@H]([NH3+])CF)c1[O-] 238164625 573872055 /nfs/dbraw/zinc/87/20/55/573872055.db2.gz YQMYKEJGZLYTFT-SNVBAGLBSA-N 0 3 197.253 2.485 10 10 AECEHN CC(C)c1cccc([C@H](N)CF)c1O 238164625 573872061 /nfs/dbraw/zinc/87/20/61/573872061.db2.gz YQMYKEJGZLYTFT-SNVBAGLBSA-N 0 3 197.253 2.485 10 10 AECEHN Cc1cccc([O-])c1[C@H]([NH3+])C(C)C 238165795 573876850 /nfs/dbraw/zinc/87/68/50/573876850.db2.gz NDPXQNUTGWNKJO-LLVKDONJSA-N 0 3 179.263 2.356 10 10 AECEHN CC(C)[C@H]([NH3+])c1cc([O-])cs1 238174365 573897510 /nfs/dbraw/zinc/89/75/10/573897510.db2.gz NXJCVNMIOQMOHP-QMMMGPOBSA-N 0 3 171.265 2.110 10 10 AECEHN CCCc1c(O)ccc([C@H](C)[NH3+])c1[O-] 104405963 573979253 /nfs/dbraw/zinc/97/92/53/573979253.db2.gz DINZWRAVBUQXSH-ZETCQYMHSA-N 0 3 195.262 2.070 10 10 AECEHN CCCc1cccc([C@@H](C)[NH3+])c1[O-] 104452228 573982467 /nfs/dbraw/zinc/98/24/67/573982467.db2.gz RCYLBIQDVVTEKF-MRVPVSSYSA-N 0 3 179.263 2.364 10 10 AECEHN C=Cc1ccc([O-])c([C@H]([NH3+])C2CC2)c1 104454461 573985773 /nfs/dbraw/zinc/98/57/73/573985773.db2.gz CPZKHNLYEHYQGL-GFCCVEGCSA-N 0 3 189.258 2.445 10 10 AECEHN CCCc1cccc([C@H]2CC[NH2+]2)c1[O-] 104450682 573985728 /nfs/dbraw/zinc/98/57/28/573985728.db2.gz XFLSRTSRHIGUMY-LLVKDONJSA-N 0 3 191.274 2.379 10 10 AECEHN Cc1cc([O-])c([C@@H]2CC[NH2+]2)cc1C 104461368 573987777 /nfs/dbraw/zinc/98/77/77/573987777.db2.gz NOHNSOOVEREZFD-JTQLQIEISA-N 0 3 177.247 2.043 10 10 AECEHN C=Cc1ccc([O-])c([C@H]2CC[NH2+]2)c1 104455340 573988039 /nfs/dbraw/zinc/98/80/39/573988039.db2.gz VLMBRFDPEULYKI-SNVBAGLBSA-N 0 3 175.231 2.070 10 10 AECEHN CC(C)c1cc(O)c([O-])c([C@H](C)[NH3+])c1 238232649 573991751 /nfs/dbraw/zinc/99/17/51/573991751.db2.gz AYSWDYDABDZCFG-ZETCQYMHSA-N 0 3 195.262 2.241 10 10 AECEHN CC(C)c1cc(O)c([O-])c([C@@H](C)[NH3+])c1 238232595 573992026 /nfs/dbraw/zinc/99/20/26/573992026.db2.gz AYSWDYDABDZCFG-SSDOTTSWSA-N 0 3 195.262 2.241 10 10 AECEHN Cc1c(F)ccc([O-])c1[C@@H]([NH3+])C1CC1 104480219 573999050 /nfs/dbraw/zinc/99/90/50/573999050.db2.gz CRTPXSOFFLWGJL-NSHDSACASA-N 0 3 195.237 2.250 10 10 AECEHN Cc1c(F)ccc([O-])c1[C@H]([NH3+])C1CC1 104481806 573999075 /nfs/dbraw/zinc/99/90/75/573999075.db2.gz CRTPXSOFFLWGJL-LLVKDONJSA-N 0 3 195.237 2.250 10 10 AECEHN Cc1cc([O-])c([C@H]([NH3+])C(C)C)c(O)c1 104482413 573999522 /nfs/dbraw/zinc/99/95/22/573999522.db2.gz JRCADTLMIVFPBW-LLVKDONJSA-N 0 3 195.262 2.062 10 10 AECEHN Cc1c(F)ccc([O-])c1[C@@H]1CCC[NH2+]1 104481015 574001728 /nfs/dbraw/zinc/00/17/28/574001728.db2.gz DGICWHZVKKUXTR-VIFPVBQESA-N 0 3 195.237 2.264 10 10 AECEHN Cc1cc([O-])c([C@@H]([NH3+])C(C)C)c(O)c1 104482417 574001854 /nfs/dbraw/zinc/00/18/54/574001854.db2.gz JRCADTLMIVFPBW-NSHDSACASA-N 0 3 195.262 2.062 10 10 AECEHN CCC[C@@H]([NH3+])c1c([O-])cc(C)cc1O 104482428 574002191 /nfs/dbraw/zinc/00/21/91/574002191.db2.gz LQQMMNWZCYTZQO-MRVPVSSYSA-N 0 3 195.262 2.206 10 10 AECEHN Cc1c(F)ccc([O-])c1[C@@H]([NH3+])C(C)C 104492119 574010027 /nfs/dbraw/zinc/01/00/27/574010027.db2.gz ZJRPUHVBWDNWMO-NSHDSACASA-N 0 3 197.253 2.496 10 10 AECEHN CCCc1cccc(C2([NH3+])CC2)c1[O-] 238247515 574010587 /nfs/dbraw/zinc/01/05/87/574010587.db2.gz QJERPDFFJIARNG-UHFFFAOYSA-N 0 3 191.274 2.293 10 10 AECEHN CCC[C@H]([NH3+])c1ccc(O)c(C)c1[O-] 238247826 574015313 /nfs/dbraw/zinc/01/53/13/574015313.db2.gz OWPDKLCCWZQWAF-VIFPVBQESA-N 0 3 195.262 2.206 10 10 AECEHN C[NH2+][C@H](C)c1cc(C)c(C)cc1[O-] 104518651 574024280 /nfs/dbraw/zinc/02/42/80/574024280.db2.gz RYFRDPZJGTZVKD-SECBINFHSA-N 0 3 179.263 2.289 10 10 AECEHN CCc1ccc([O-])c([C@@H](C)[NH2+]C)c1 104519278 574025940 /nfs/dbraw/zinc/02/59/40/574025940.db2.gz PLOSIDAIXVPRDC-MRVPVSSYSA-N 0 3 179.263 2.235 10 10 AECEHN CCN(C)c1ccc([C@H](N)CF)cc1 757136067 582459791 /nfs/dbraw/zinc/45/97/91/582459791.db2.gz YWQYWTQSGZFQFZ-LLVKDONJSA-N 0 3 196.269 2.112 10 10 AECEHN CCN(C)c1ccc([C@@H](N)CF)cc1 757136070 582460029 /nfs/dbraw/zinc/46/00/29/582460029.db2.gz YWQYWTQSGZFQFZ-NSHDSACASA-N 0 3 196.269 2.112 10 10 AECEHN C[N@@H+](Cc1ccccc1[O-])CC1CC1 763542209 582819535 /nfs/dbraw/zinc/81/95/35/582819535.db2.gz AFJWQWDZIZADHV-UHFFFAOYSA-N 0 3 191.274 2.234 10 10 AECEHN C[N@H+](Cc1ccccc1[O-])CC1CC1 763542209 582819538 /nfs/dbraw/zinc/81/95/38/582819538.db2.gz AFJWQWDZIZADHV-UHFFFAOYSA-N 0 3 191.274 2.234 10 10 AECEHN Cc1ccc([O-])c(C[N@@H+](C)C2CC2)c1 768334185 582834912 /nfs/dbraw/zinc/83/49/12/582834912.db2.gz AYFVYZALNCBLAI-UHFFFAOYSA-N 0 3 191.274 2.295 10 10 AECEHN Cc1ccc([O-])c(C[N@H+](C)C2CC2)c1 768334185 582834914 /nfs/dbraw/zinc/83/49/14/582834914.db2.gz AYFVYZALNCBLAI-UHFFFAOYSA-N 0 3 191.274 2.295 10 10 AECEHN CC[C@H]1CC[N@@H+]1Cc1ccccc1[O-] 814178895 582976106 /nfs/dbraw/zinc/97/61/06/582976106.db2.gz IASXQGXPEPWZIZ-NSHDSACASA-N 0 3 191.274 2.377 10 10 AECEHN CC[C@H]1CC[N@H+]1Cc1ccccc1[O-] 814178895 582976107 /nfs/dbraw/zinc/97/61/07/582976107.db2.gz IASXQGXPEPWZIZ-NSHDSACASA-N 0 3 191.274 2.377 10 10 AECEHN CC[C@@H]1CC[N@@H+]1Cc1ccccc1[O-] 814178894 582976131 /nfs/dbraw/zinc/97/61/31/582976131.db2.gz IASXQGXPEPWZIZ-LLVKDONJSA-N 0 3 191.274 2.377 10 10 AECEHN CC[C@@H]1CC[N@H+]1Cc1ccccc1[O-] 814178894 582976133 /nfs/dbraw/zinc/97/61/33/582976133.db2.gz IASXQGXPEPWZIZ-LLVKDONJSA-N 0 3 191.274 2.377 10 10 AECEHN C[C@H]1C[N@H+](Cc2ccccc2[O-])[C@@H]1C 816647521 582987045 /nfs/dbraw/zinc/98/70/45/582987045.db2.gz UCUUAZHEPOWBPR-VHSXEESVSA-N 0 3 191.274 2.232 10 10 AECEHN C[C@H]1C[N@@H+](Cc2ccccc2[O-])[C@@H]1C 816647521 582987047 /nfs/dbraw/zinc/98/70/47/582987047.db2.gz UCUUAZHEPOWBPR-VHSXEESVSA-N 0 3 191.274 2.232 10 10 AECEHN C[C@H]1C[N@H+](Cc2ccccc2[O-])[C@H]1C 816647520 582987504 /nfs/dbraw/zinc/98/75/04/582987504.db2.gz UCUUAZHEPOWBPR-UWVGGRQHSA-N 0 3 191.274 2.232 10 10 AECEHN C[C@H]1C[N@@H+](Cc2ccccc2[O-])[C@H]1C 816647520 582987505 /nfs/dbraw/zinc/98/75/05/582987505.db2.gz UCUUAZHEPOWBPR-UWVGGRQHSA-N 0 3 191.274 2.232 10 10 AECEHN C[C@H]1[C@H](C)C[N@@H+]1Cc1ccccc1[O-] 816647522 582987580 /nfs/dbraw/zinc/98/75/80/582987580.db2.gz UCUUAZHEPOWBPR-ZJUUUORDSA-N 0 3 191.274 2.232 10 10 AECEHN C[C@H]1[C@H](C)C[N@H+]1Cc1ccccc1[O-] 816647522 582987583 /nfs/dbraw/zinc/98/75/83/582987583.db2.gz UCUUAZHEPOWBPR-ZJUUUORDSA-N 0 3 191.274 2.232 10 10 AECEHN C[C@@H]1C[N@H+](Cc2ccccc2[O-])[C@@H]1C 816647519 582988407 /nfs/dbraw/zinc/98/84/07/582988407.db2.gz UCUUAZHEPOWBPR-NXEZZACHSA-N 0 3 191.274 2.232 10 10 AECEHN C[C@@H]1C[N@@H+](Cc2ccccc2[O-])[C@@H]1C 816647519 582988409 /nfs/dbraw/zinc/98/84/09/582988409.db2.gz UCUUAZHEPOWBPR-NXEZZACHSA-N 0 3 191.274 2.232 10 10 AECEHN CC[N@@H+](C)Cc1ccc(C)cc1[O-] 876559749 583387415 /nfs/dbraw/zinc/38/74/15/583387415.db2.gz BAKBVWIRZMGCTC-UHFFFAOYSA-N 0 3 179.263 2.152 10 10 AECEHN CC[N@H+](C)Cc1ccc(C)cc1[O-] 876559749 583387414 /nfs/dbraw/zinc/38/74/14/583387414.db2.gz BAKBVWIRZMGCTC-UHFFFAOYSA-N 0 3 179.263 2.152 10 10 AECEHN Cc1ccc(C[NH2+][C@@H](C)CF)c([O-])c1 877548651 583395758 /nfs/dbraw/zinc/39/57/58/583395758.db2.gz PQZYYOSRGAUGBK-VIFPVBQESA-N 0 3 197.253 2.148 10 10 AECEHN Cc1cccc([O-])c1C[NH2+][C@@H](C)CF 877548668 583395914 /nfs/dbraw/zinc/39/59/14/583395914.db2.gz QRMGMVWIWZYRNV-VIFPVBQESA-N 0 3 197.253 2.148 10 10 AECEHN C/C=C/C[NH2+]Cc1c(C)cccc1[O-] 877658460 583397213 /nfs/dbraw/zinc/39/72/13/583397213.db2.gz YXMWVMWNJXJDLF-ONEGZZNKSA-N 0 3 191.274 2.366 10 10 AECEHN C[C@H]1C[C@@H]1C[NH2+]Cc1ccccc1[O-] 136402610 583488887 /nfs/dbraw/zinc/48/88/87/583488887.db2.gz VPSLSZAATNYITF-GXSJLCMTSA-N 0 3 191.274 2.138 10 10 AECEHN C[C@@H]1C[C@@H]1C[NH2+]Cc1ccccc1[O-] 136402576 583488910 /nfs/dbraw/zinc/48/89/10/583488910.db2.gz VPSLSZAATNYITF-MWLCHTKSSA-N 0 3 191.274 2.138 10 10 AECEHN C[C@H]1C[C@H]1C[NH2+]Cc1ccccc1[O-] 136402688 583489544 /nfs/dbraw/zinc/48/95/44/583489544.db2.gz VPSLSZAATNYITF-ONGXEEELSA-N 0 3 191.274 2.138 10 10 AECEHN C[C@@H]1C[C@H]1C[NH2+]Cc1ccccc1[O-] 136402647 583489572 /nfs/dbraw/zinc/48/95/72/583489572.db2.gz VPSLSZAATNYITF-KOLCDFICSA-N 0 3 191.274 2.138 10 10 AECEHN CCC[N@H+](C)Cc1ccccc1[O-] 112466220 697636211 /nfs/dbraw/zinc/63/62/11/697636211.db2.gz HBOVKCDRXACJQM-UHFFFAOYSA-N 0 3 179.263 2.234 10 10 AECEHN CCC[N@@H+](C)Cc1ccccc1[O-] 112466220 697636214 /nfs/dbraw/zinc/63/62/14/697636214.db2.gz HBOVKCDRXACJQM-UHFFFAOYSA-N 0 3 179.263 2.234 10 10 AECEHN C[C@H](F)CC[NH2+]Cc1ccccc1[O-] 378857056 697790658 /nfs/dbraw/zinc/79/06/58/697790658.db2.gz LFKVWHWYRZXPNO-VIFPVBQESA-N 0 3 197.253 2.230 10 10 AECEHN C[C@@H](F)CC[NH2+]Cc1ccccc1[O-] 378857053 697790782 /nfs/dbraw/zinc/79/07/82/697790782.db2.gz LFKVWHWYRZXPNO-SECBINFHSA-N 0 3 197.253 2.230 10 10 AECEHN [O-]c1ccccc1C[NH2+]CCCCF 381637914 697913690 /nfs/dbraw/zinc/91/36/90/697913690.db2.gz GSRXRYCBQZUCNW-UHFFFAOYSA-N 0 3 197.253 2.232 10 10 AECEHN C/C=C\C[NH2+]Cc1cc(F)ccc1[O-] 384927239 697932015 /nfs/dbraw/zinc/93/20/15/697932015.db2.gz CJLYLOVRQQBYMA-IHWYPQMZSA-N 0 3 195.237 2.197 10 10 AECEHN C/C=C/C[NH2+]Cc1cc(F)ccc1[O-] 384927240 697932313 /nfs/dbraw/zinc/93/23/13/697932313.db2.gz CJLYLOVRQQBYMA-NSCUHMNNSA-N 0 3 195.237 2.197 10 10 AECEHN C[C@H]1C[NH2+][C@H](c2ccccc2[O-])C1 3704298 342983700 /nfs/dbraw/zinc/98/37/00/342983700.db2.gz HVHMXHCDBKFDBB-SCZZXKLOSA-N 0 3 177.247 2.063 10 10 AECEHN Cc1cc(C)c(C[NH+](C)C)c([O-])c1 4300876 342990445 /nfs/dbraw/zinc/99/04/45/342990445.db2.gz MCISBWLLFRYDHR-UHFFFAOYSA-N 0 3 179.263 2.071 10 10 AECEHN C/C=C/[C@@H]1[NH2+]CCc2cccc([O-])c21 83660453 166065324 /nfs/dbraw/zinc/06/53/24/166065324.db2.gz NUVSAAHYMROQRK-YWNRKNDBSA-N 0 3 189.258 2.155 10 10 AECEHN C/C=C/[C@H]1[NH2+]CCc2cccc([O-])c21 83660452 166066265 /nfs/dbraw/zinc/06/62/65/166066265.db2.gz NUVSAAHYMROQRK-XCRNYIDWSA-N 0 3 189.258 2.155 10 10 AECEHN C=Cc1ccc([O-])c([C@@H]2CCC[NH2+]2)c1 72201578 166223008 /nfs/dbraw/zinc/22/30/08/166223008.db2.gz XHWBGVQIJUFDOD-NSHDSACASA-N 0 3 189.258 2.460 10 10 AECEHN C=Cc1ccc([O-])c([C@H]2CCC[NH2+]2)c1 72201579 166223374 /nfs/dbraw/zinc/22/33/74/166223374.db2.gz XHWBGVQIJUFDOD-LLVKDONJSA-N 0 3 189.258 2.460 10 10 AECEHN CC(C)(C)[NH2+]Cc1cc(F)ccc1[O-] 83342756 166365734 /nfs/dbraw/zinc/36/57/34/166365734.db2.gz YMRHFRVGUYUXDA-UHFFFAOYSA-N 0 3 197.253 2.419 10 10 AECEHN CC(C)(C)Oc1ccc([O-])c(C[NH3+])c1 95724374 166372519 /nfs/dbraw/zinc/37/25/19/166372519.db2.gz SGOSSMHHEKNFGW-UHFFFAOYSA-N 0 3 195.262 2.028 10 10 AECEHN CC(C)(C)Oc1cccc([O-])c1C[NH3+] 95721212 166374891 /nfs/dbraw/zinc/37/48/91/166374891.db2.gz ZYCXPPPDZIDWDK-UHFFFAOYSA-N 0 3 195.262 2.028 10 10 AECEHN CC(C)(C)c1cccc([O-])c1C[NH3+] 95720375 166386217 /nfs/dbraw/zinc/38/62/17/166386217.db2.gz HOYMOCFJDNPTAJ-UHFFFAOYSA-N 0 3 179.263 2.148 10 10 AECEHN CCC[NH2+][C@H](C)c1cc(O)ccc1[O-] 19436103 167000325 /nfs/dbraw/zinc/00/03/25/167000325.db2.gz CGNMREQLSYTPIV-MRVPVSSYSA-N 0 3 195.262 2.158 10 10 AECEHN CCCc1ccc2c(c1[O-])[C@H]([NH3+])CC2 26166792 167108207 /nfs/dbraw/zinc/10/82/07/167108207.db2.gz SQPJIEJGHGZXKB-SNVBAGLBSA-N 0 3 191.274 2.291 10 10 AECEHN CCCc1ccc2c(c1[O-])[C@@H]([NH3+])CC2 26166796 167106591 /nfs/dbraw/zinc/10/65/91/167106591.db2.gz SQPJIEJGHGZXKB-JTQLQIEISA-N 0 3 191.274 2.291 10 10 AECEHN CC[NH2+]Cc1c([O-])ccc(C)c1C 75569483 167274599 /nfs/dbraw/zinc/27/45/99/167274599.db2.gz ZHZCEWSSKNBNBE-UHFFFAOYSA-N 0 3 179.263 2.119 10 10 AECEHN CC[NH2+][C@@H](C)c1ccc(OC)cc1[O-] 20084614 167283970 /nfs/dbraw/zinc/28/39/70/167283970.db2.gz OIQABSFOIZCJHB-QMMMGPOBSA-N 0 3 195.262 2.071 10 10 AECEHN CC[NH2+][C@@H](C)c1ccc(C)cc1[O-] 20084557 167284185 /nfs/dbraw/zinc/28/41/85/167284185.db2.gz GSZRFJRCGGAXCU-VIFPVBQESA-N 0 3 179.263 2.371 10 10 AECEHN CC[NH2+][C@H](C)c1ccc(C)cc1[O-] 20084559 167296999 /nfs/dbraw/zinc/29/69/99/167296999.db2.gz GSZRFJRCGGAXCU-SECBINFHSA-N 0 3 179.263 2.371 10 10 AECEHN CC[NH2+][C@H](C)c1ccc(OC)cc1[O-] 20084617 167297087 /nfs/dbraw/zinc/29/70/87/167297087.db2.gz OIQABSFOIZCJHB-MRVPVSSYSA-N 0 3 195.262 2.071 10 10 AECEHN CC[C@H](C)c1ccc([O-])c(C[NH3+])c1 39259370 167632777 /nfs/dbraw/zinc/63/27/77/167632777.db2.gz WAKDTSZJFAHGHO-QMMMGPOBSA-N 0 3 179.263 2.364 10 10 AECEHN C[NH2+]Cc1c(C)cc(Cl)c(C)c1[O-] 82912252 168014828 /nfs/dbraw/zinc/01/48/28/168014828.db2.gz FZQXIBRLOWCCGS-UHFFFAOYSA-N 0 3 199.681 2.382 10 10 AECEHN C[NH2+][C@@H]1C[C@@H](C)c2c(C)ccc([O-])c21 22147210 168042936 /nfs/dbraw/zinc/04/29/36/168042936.db2.gz ZSBYCSAJYCBZAE-RKDXNWHRSA-N 0 3 191.274 2.468 10 10 AECEHN C[NH2+][C@@H]1C[C@H](C)c2c(C)ccc([O-])c21 22147220 168043036 /nfs/dbraw/zinc/04/30/36/168043036.db2.gz ZSBYCSAJYCBZAE-DTWKUNHWSA-N 0 3 191.274 2.468 10 10 AECEHN C[NH2+][C@H]1C[C@H](C)c2c(C)ccc([O-])c21 22147225 168058719 /nfs/dbraw/zinc/05/87/19/168058719.db2.gz ZSBYCSAJYCBZAE-IUCAKERBSA-N 0 3 191.274 2.468 10 10 AECEHN C[NH2+][C@H]1C[C@@H](C)c2c(C)ccc([O-])c21 22147215 168059387 /nfs/dbraw/zinc/05/93/87/168059387.db2.gz ZSBYCSAJYCBZAE-BDAKNGLRSA-N 0 3 191.274 2.468 10 10 AECEHN Cc1ccc([O-])c2c1[C@@H](C)C[C@H]2[NH3+] 21968303 168829802 /nfs/dbraw/zinc/82/98/02/168829802.db2.gz ILVLWVMBCOQNLW-JGVFFNPUSA-N 0 3 177.247 2.208 10 10 AECEHN Cc1ccc([O-])c([C@@H]2CCC[NH2+]2)c1 19399042 168829924 /nfs/dbraw/zinc/82/99/24/168829924.db2.gz HBYNUSHKOCJMGC-JTQLQIEISA-N 0 3 177.247 2.125 10 10 AECEHN Cc1ccc([O-])c2c1[C@H](C)C[C@@H]2[NH3+] 21968306 168829971 /nfs/dbraw/zinc/82/99/71/168829971.db2.gz ILVLWVMBCOQNLW-SFYZADRCSA-N 0 3 177.247 2.208 10 10 AECEHN Cc1ccc([C@H]2CCC[NH2+]2)c([O-])c1 72201485 168841664 /nfs/dbraw/zinc/84/16/64/168841664.db2.gz WUMMEUPEQQSMAA-SNVBAGLBSA-N 0 3 177.247 2.125 10 10 AECEHN Cn1c(CN)ccc1-c1cccs1 82388580 169033189 /nfs/dbraw/zinc/03/31/89/169033189.db2.gz JMHRHYMNDPGTEA-UHFFFAOYSA-N 0 3 192.287 2.212 10 10 AECEHN Nc1ccc(CNc2ccncc2)cc1 37670925 169290953 /nfs/dbraw/zinc/29/09/53/169290953.db2.gz IKFHXABLCPVYDE-UHFFFAOYSA-N 0 3 199.257 2.276 10 10 AECEHN Nc1ccc(CN2CC=CCC2)cc1 59406314 169291441 /nfs/dbraw/zinc/29/14/41/169291441.db2.gz KGRZGDKYRAXZQT-UHFFFAOYSA-N 0 3 188.274 2.031 10 10 AECEHN [NH3+]C1(c2ccccc2[O-])CCCC1 33487340 171051561 /nfs/dbraw/zinc/05/15/61/171051561.db2.gz ASIYJTFJEYORIH-UHFFFAOYSA-N 0 3 177.247 2.120 10 10 AECEHN [O-]c1ccc(F)cc1[C@@H]1CCCC[NH2+]1 82896073 171177076 /nfs/dbraw/zinc/17/70/76/171177076.db2.gz WRZFRSCWYBXSCB-JTQLQIEISA-N 0 3 195.237 2.346 10 10 AECEHN [O-]c1ccc(F)cc1[C@H]1CCCC[NH2+]1 82896074 171177384 /nfs/dbraw/zinc/17/73/84/171177384.db2.gz WRZFRSCWYBXSCB-SNVBAGLBSA-N 0 3 195.237 2.346 10 10 AECEHN Cc1cccc(C[NH2+]C2(C)CC2)c1[O-] 162631456 344211375 /nfs/dbraw/zinc/21/13/75/344211375.db2.gz CZDINEWXXSRCOK-UHFFFAOYSA-N 0 3 191.274 2.343 10 10 AECEHN CC[N@H+](C)[C@H]1CCc2cccc([O-])c21 306636899 345504958 /nfs/dbraw/zinc/50/49/58/345504958.db2.gz BFFLSWJSPIWNPF-JTQLQIEISA-N 0 3 191.274 2.331 10 10 AECEHN C[C@H]1C[NH2+][C@@H](c2ccccc2[O-])C1 3704300 342983763 /nfs/dbraw/zinc/98/37/63/342983763.db2.gz HVHMXHCDBKFDBB-PSASIEDQSA-N 0 3 177.247 2.063 10 10 AECEHN Cc1ccc([O-])c2c1[C@@H](C)C[C@@H]2[NH3+] 21968311 343076407 /nfs/dbraw/zinc/07/64/07/343076407.db2.gz ILVLWVMBCOQNLW-YUMQZZPRSA-N 0 3 177.247 2.208 10 10 AECEHN Cc1ccc([O-])c2c1[C@H](C)C[C@H]2[NH3+] 21968298 343076444 /nfs/dbraw/zinc/07/64/44/343076444.db2.gz ILVLWVMBCOQNLW-HTQZYQBOSA-N 0 3 177.247 2.208 10 10 AECEHN Cc1cc([O-])c(C[NH3+])c(C)c1Cl 29218520 343092314 /nfs/dbraw/zinc/09/23/14/343092314.db2.gz ZMZDPOSNBZDLGY-UHFFFAOYSA-N 0 3 185.654 2.121 10 10 AECEHN Cc1cc(C(C)(C)C)cc([O-])c1C[NH3+] 38416500 343188261 /nfs/dbraw/zinc/18/82/61/343188261.db2.gz XBXVXVQPODLUSD-UHFFFAOYSA-N 0 3 193.290 2.457 10 10 AECEHN Cc1cc([O-])c(C[NH3+])c(C(C)(C)C)c1 38672405 343190328 /nfs/dbraw/zinc/19/03/28/343190328.db2.gz LEQHQFBCBMIBSP-UHFFFAOYSA-N 0 3 193.290 2.457 10 10 AECEHN C[C@H](c1ccccc1[O-])[NH+](C)C 39082182 343196852 /nfs/dbraw/zinc/19/68/52/343196852.db2.gz SYOSODBLQVBZAY-MRVPVSSYSA-N 0 3 165.236 2.015 10 10 AECEHN Cc1ccc([O-])c(C[NH2+]C2CCC2)c1 70955700 343544412 /nfs/dbraw/zinc/54/44/12/343544412.db2.gz HPPURUDRONYHFS-UHFFFAOYSA-N 0 3 191.274 2.343 10 10 AECEHN Cc1ccc([O-])c(C[NH2+][C@@H]2C[C@H]2C)c1 70955710 343544494 /nfs/dbraw/zinc/54/44/94/343544494.db2.gz KCXBSGDKDMEUMF-MWLCHTKSSA-N 0 3 191.274 2.199 10 10 AECEHN CCc1cccc([C@@H]2CCC[NH2+]2)c1[O-] 72201625 343561098 /nfs/dbraw/zinc/56/10/98/343561098.db2.gz SKFYCNQIDGHPJM-NSHDSACASA-N 0 3 191.274 2.379 10 10 AECEHN Cc1cccc([C@H]2CCC[NH2+]2)c1[O-] 72201487 343561494 /nfs/dbraw/zinc/56/14/94/343561494.db2.gz OUIPCDAWGZBKLG-SNVBAGLBSA-N 0 3 177.247 2.125 10 10 AECEHN Cc1cccc([C@@H]2CCC[NH2+]2)c1[O-] 72201486 343561560 /nfs/dbraw/zinc/56/15/60/343561560.db2.gz OUIPCDAWGZBKLG-JTQLQIEISA-N 0 3 177.247 2.125 10 10 AECEHN CCc1cccc([C@H]2CCC[NH2+]2)c1[O-] 72201626 343561590 /nfs/dbraw/zinc/56/15/90/343561590.db2.gz SKFYCNQIDGHPJM-LLVKDONJSA-N 0 3 191.274 2.379 10 10 AECEHN Cc1ccc([C@@H]2CCC[NH2+]2)c([O-])c1 72201484 343561609 /nfs/dbraw/zinc/56/16/09/343561609.db2.gz WUMMEUPEQQSMAA-JTQLQIEISA-N 0 3 177.247 2.125 10 10 AECEHN CC(C)C[C@@H]([NH3+])c1ccccc1[O-] 107167573 343745847 /nfs/dbraw/zinc/74/58/47/343745847.db2.gz IHUBDBKNFJMKGF-SNVBAGLBSA-N 0 3 179.263 2.438 10 10 AECEHN CC(C)C[C@H]([NH3+])c1ccccc1[O-] 107167570 343745853 /nfs/dbraw/zinc/74/58/53/343745853.db2.gz IHUBDBKNFJMKGF-JTQLQIEISA-N 0 3 179.263 2.438 10 10 AECEHN C[C@H](c1cc(F)ccc1[O-])[NH+](C)C 132504039 343899548 /nfs/dbraw/zinc/89/95/48/343899548.db2.gz GCBHCLICYFIILG-SSDOTTSWSA-N 0 3 183.226 2.154 10 10 AECEHN Cc1ccc([O-])c([C@H](C)[NH+](C)C)c1 132504630 343899617 /nfs/dbraw/zinc/89/96/17/343899617.db2.gz PQYHNZAUVUOEBV-VIFPVBQESA-N 0 3 179.263 2.323 10 10 AECEHN COc1ccc([C@H](C)[NH+](C)C)c([O-])c1 132500101 343899627 /nfs/dbraw/zinc/89/96/27/343899627.db2.gz JSGMUUXZNPBWJR-QMMMGPOBSA-N 0 3 195.262 2.023 10 10 AECEHN Cc1ccc([C@H](C)[NH+](C)C)c([O-])c1 132500902 343899672 /nfs/dbraw/zinc/89/96/72/343899672.db2.gz XKMCTTWAJQNUHQ-VIFPVBQESA-N 0 3 179.263 2.323 10 10 AECEHN C[C@@H](c1cc(F)ccc1[O-])[NH+](C)C 132503827 343899720 /nfs/dbraw/zinc/89/97/20/343899720.db2.gz GCBHCLICYFIILG-ZETCQYMHSA-N 0 3 183.226 2.154 10 10 AECEHN Cc1ccc([C@@H](C)[NH+](C)C)c([O-])c1 132500691 343899781 /nfs/dbraw/zinc/89/97/81/343899781.db2.gz XKMCTTWAJQNUHQ-SECBINFHSA-N 0 3 179.263 2.323 10 10 AECEHN COc1ccc([C@@H](C)[NH+](C)C)c([O-])c1 132500305 343899786 /nfs/dbraw/zinc/89/97/86/343899786.db2.gz JSGMUUXZNPBWJR-MRVPVSSYSA-N 0 3 195.262 2.023 10 10 AECEHN Cc1ccc([O-])c([C@@H](C)[NH+](C)C)c1 132504441 343899789 /nfs/dbraw/zinc/89/97/89/343899789.db2.gz PQYHNZAUVUOEBV-SECBINFHSA-N 0 3 179.263 2.323 10 10 AECEHN CC[N@H+](C)Cc1cc(C)ccc1[O-] 148681118 344057812 /nfs/dbraw/zinc/05/78/12/344057812.db2.gz CXMGMOUFNCURGZ-UHFFFAOYSA-N 0 3 179.263 2.152 10 10 AECEHN CC[N@@H+](C)Cc1cc(C)ccc1[O-] 148681118 344057815 /nfs/dbraw/zinc/05/78/15/344057815.db2.gz CXMGMOUFNCURGZ-UHFFFAOYSA-N 0 3 179.263 2.152 10 10 AECEHN Cc1cccc(C[NH2+][C@@H]2C[C@H]2C)c1[O-] 157758016 344113520 /nfs/dbraw/zinc/11/35/20/344113520.db2.gz VIUMZJSGECYAFC-MWLCHTKSSA-N 0 3 191.274 2.199 10 10 AECEHN Cc1cccc(C[NH2+]C2CCC2)c1[O-] 157757430 344113928 /nfs/dbraw/zinc/11/39/28/344113928.db2.gz VYBSCADAMFXYMU-UHFFFAOYSA-N 0 3 191.274 2.343 10 10 AECEHN C[C@@H]1C[C@H]1[NH2+]Cc1cc(F)ccc1[O-] 226606796 344508072 /nfs/dbraw/zinc/50/80/72/344508072.db2.gz MUPASRDLLQWDMX-GMSGAONNSA-N 0 3 195.237 2.029 10 10 AECEHN C[C@H]1C[C@@H]1[NH2+]Cc1cc(F)ccc1[O-] 226606787 344508115 /nfs/dbraw/zinc/50/81/15/344508115.db2.gz MUPASRDLLQWDMX-XVKPBYJWSA-N 0 3 195.237 2.029 10 10 AECEHN C[C@H]1C[C@H]1[NH2+]Cc1cc(F)ccc1[O-] 226606805 344508215 /nfs/dbraw/zinc/50/82/15/344508215.db2.gz MUPASRDLLQWDMX-OIBJUYFYSA-N 0 3 195.237 2.029 10 10 AECEHN [O-]c1ccc(F)cc1C[NH2+]C1CCC1 226605203 344508247 /nfs/dbraw/zinc/50/82/47/344508247.db2.gz SQGQFOIVVZBOHH-UHFFFAOYSA-N 0 3 195.237 2.173 10 10 AECEHN C[C@@H]1C[C@@H]1[NH2+]Cc1cc(F)ccc1[O-] 226606780 344508259 /nfs/dbraw/zinc/50/82/59/344508259.db2.gz MUPASRDLLQWDMX-XCBNKYQSSA-N 0 3 195.237 2.029 10 10 AECEHN C[C@H](c1ccccc1[O-])[NH+]1CCC1 306453738 345313621 /nfs/dbraw/zinc/31/36/21/345313621.db2.gz YOTZORDUHQOYQW-SECBINFHSA-N 0 3 177.247 2.159 10 10 AECEHN C[C@@H](c1ccccc1[O-])[NH+]1CCC1 306453739 345313633 /nfs/dbraw/zinc/31/36/33/345313633.db2.gz YOTZORDUHQOYQW-VIFPVBQESA-N 0 3 177.247 2.159 10 10 AECEHN CC[N@@H+](C)[C@H]1CCc2cccc([O-])c21 306636899 345504960 /nfs/dbraw/zinc/50/49/60/345504960.db2.gz BFFLSWJSPIWNPF-JTQLQIEISA-N 0 3 191.274 2.331 10 10 AECEHN CC[N@H+](C)[C@@H]1CCc2cccc([O-])c21 306636903 345505071 /nfs/dbraw/zinc/50/50/71/345505071.db2.gz BFFLSWJSPIWNPF-SNVBAGLBSA-N 0 3 191.274 2.331 10 10 AECEHN CC[N@@H+](C)[C@@H]1CCc2cccc([O-])c21 306636903 345505073 /nfs/dbraw/zinc/50/50/73/345505073.db2.gz BFFLSWJSPIWNPF-SNVBAGLBSA-N 0 3 191.274 2.331 10 10 AECEHN CC(C)C[C@H]([NH3+])c1cccc(O)c1[O-] 306777897 345608023 /nfs/dbraw/zinc/60/80/23/345608023.db2.gz NTOAZXLWCJTGHK-VIFPVBQESA-N 0 3 195.262 2.144 10 10 AECEHN CC(C)C[C@H]([NH3+])c1cc(O)ccc1[O-] 306845771 345653632 /nfs/dbraw/zinc/65/36/32/345653632.db2.gz HHYKEQYPSMMMLB-JTQLQIEISA-N 0 3 195.262 2.144 10 10 AECEHN CC(C)C[C@@H]([NH3+])c1cccc(O)c1[O-] 306849848 345656513 /nfs/dbraw/zinc/65/65/13/345656513.db2.gz NTOAZXLWCJTGHK-SECBINFHSA-N 0 3 195.262 2.144 10 10 AECEHN CCN(CC)c1ccc2c(c1)CNC2 306886348 345682489 /nfs/dbraw/zinc/68/24/89/345682489.db2.gz SJUKNRRVTBMZGA-UHFFFAOYSA-N 0 3 190.290 2.136 10 10 AECEHN CC(C)C[C@H]([NH3+])c1ccc(O)cc1[O-] 306974955 345728495 /nfs/dbraw/zinc/72/84/95/345728495.db2.gz XPCSVARHZHLKDM-JTQLQIEISA-N 0 3 195.262 2.144 10 10 AECEHN CC(C)C[C@@H]([NH3+])c1ccc(O)cc1[O-] 306974956 345728599 /nfs/dbraw/zinc/72/85/99/345728599.db2.gz XPCSVARHZHLKDM-SNVBAGLBSA-N 0 3 195.262 2.144 10 10 AECEHN CC(C)C[C@@H]([NH3+])c1cc(O)ccc1[O-] 307162027 345854302 /nfs/dbraw/zinc/85/43/02/345854302.db2.gz HHYKEQYPSMMMLB-SNVBAGLBSA-N 0 3 195.262 2.144 10 10 AECEHN C[C@@H](CC([O-])=C[N+]#N)c1ccccc1 584610725 346727450 /nfs/dbraw/zinc/72/74/50/346727450.db2.gz WXGXKPHLMCTZGG-VIFPVBQESA-N 0 3 188.230 2.050 10 10 AECEHN C[C@@H]1C[NH2+][C@@H](c2ccccc2[O-])C1 3704299 351319067 /nfs/dbraw/zinc/31/90/67/351319067.db2.gz HVHMXHCDBKFDBB-WCBMZHEXSA-N 0 3 177.247 2.063 10 10 AECEHN C[C@@H]1C[NH2+][C@H](c2ccccc2[O-])C1 3704297 351319246 /nfs/dbraw/zinc/31/92/46/351319246.db2.gz HVHMXHCDBKFDBB-WPRPVWTQSA-N 0 3 177.247 2.063 10 10 AECEHN Cc1ccc([C@H]([NH3+])CCF)c([O-])c1 575439889 352203890 /nfs/dbraw/zinc/20/38/90/352203890.db2.gz XMLMACFBVKGXKN-SECBINFHSA-N 0 3 183.226 2.060 10 10 AECEHN [NH3+][C@H](CC(F)F)c1ccccc1[O-] 575437781 352202557 /nfs/dbraw/zinc/20/25/57/352202557.db2.gz UIRWAKZAFJSCBO-SSDOTTSWSA-N 0 3 187.189 2.047 10 10 AECEHN Cc1cccc([C@@H]([NH3+])CCF)c1[O-] 575438339 352203105 /nfs/dbraw/zinc/20/31/05/352203105.db2.gz IYXWJEQXVNRIOO-VIFPVBQESA-N 0 3 183.226 2.060 10 10 AECEHN Cc1cccc([C@H]([NH3+])CCF)c1[O-] 575438352 352203184 /nfs/dbraw/zinc/20/31/84/352203184.db2.gz IYXWJEQXVNRIOO-SECBINFHSA-N 0 3 183.226 2.060 10 10 AECEHN Cc1ccc([O-])c([C@H]([NH3+])CCF)c1 575438916 352203255 /nfs/dbraw/zinc/20/32/55/352203255.db2.gz GUYCCNJMTASSME-SECBINFHSA-N 0 3 183.226 2.060 10 10 AECEHN [NH3+][C@@H](CC(F)F)c1ccccc1[O-] 575439681 352203909 /nfs/dbraw/zinc/20/39/09/352203909.db2.gz UIRWAKZAFJSCBO-ZETCQYMHSA-N 0 3 187.189 2.047 10 10 AECEHN Cc1ccc([C@@H]([NH3+])CCF)c([O-])c1 575439892 352204061 /nfs/dbraw/zinc/20/40/61/352204061.db2.gz XMLMACFBVKGXKN-VIFPVBQESA-N 0 3 183.226 2.060 10 10 AECEHN Cc1ccc([O-])c([C@@H]([NH3+])CCF)c1 575439552 352204127 /nfs/dbraw/zinc/20/41/27/352204127.db2.gz GUYCCNJMTASSME-VIFPVBQESA-N 0 3 183.226 2.060 10 10 AECEHN CC[C@H]([NH3+])c1cc(C)c(C)c(O)c1[O-] 238311011 573201002 /nfs/dbraw/zinc/20/10/02/573201002.db2.gz DWVMWKYEGYRWNC-VIFPVBQESA-N 0 3 195.262 2.124 10 10 AECEHN Cc1ccc(C(C)(C)[NH3+])c([O-])c1C 257997067 573295766 /nfs/dbraw/zinc/29/57/66/573295766.db2.gz LKXLYAANGDOKPJ-UHFFFAOYSA-N 0 3 179.263 2.203 10 10 AECEHN Cc1cc([O-])c([C@@H]([NH3+])C2CC2)cc1F 211724342 573389103 /nfs/dbraw/zinc/38/91/03/573389103.db2.gz ZRKJZYRRHCRLNG-NSHDSACASA-N 0 3 195.237 2.250 10 10 AECEHN CC(C)[C@H]1C[C@]1([NH3+])c1ccccc1[O-] 107177304 573398974 /nfs/dbraw/zinc/39/89/74/573398974.db2.gz SFJWVVVFGLWTHI-PWSUYJOCSA-N 0 3 191.274 2.222 10 10 AECEHN CC(C)[C@@H]1C[C@]1([NH3+])c1ccccc1[O-] 107177303 573399075 /nfs/dbraw/zinc/39/90/75/573399075.db2.gz SFJWVVVFGLWTHI-JQWIXIFHSA-N 0 3 191.274 2.222 10 10 AECEHN CSc1cc([C@H](C)[NH3+])c([O-])cc1C 211751724 573419852 /nfs/dbraw/zinc/41/98/52/573419852.db2.gz CLNYPSUAOQWFNY-ZETCQYMHSA-N 0 3 197.303 2.442 10 10 AECEHN CN1CC[C@@H](F)[C@@H]1c1ccccc1O 107279485 573475799 /nfs/dbraw/zinc/47/57/99/573475799.db2.gz NYWFSWMGOMYVLJ-KOLCDFICSA-N 0 3 195.237 2.107 10 10 AECEHN CSc1ccc([O-])c2c1CC[C@@H]2[NH3+] 238418264 573500794 /nfs/dbraw/zinc/50/07/94/573500794.db2.gz IAMOMIRZLAPMEO-ZETCQYMHSA-N 0 3 195.287 2.060 10 10 AECEHN CSc1cccc([O-])c1C(C)(C)[NH3+] 258064719 573573883 /nfs/dbraw/zinc/57/38/83/573573883.db2.gz LQGVOHFNKPYSRJ-UHFFFAOYSA-N 0 3 197.303 2.308 10 10 AECEHN C[C@H]1CC[C@]([NH3+])(c2ccccc2[O-])C1 259548862 573679526 /nfs/dbraw/zinc/67/95/26/573679526.db2.gz CLCJKFCOINEAAG-JOYOIKCWSA-N 0 3 191.274 2.366 10 10 AECEHN Cc1cc([O-])c2c(c1)CCC[C@H]2[NH3+] 238492836 573714619 /nfs/dbraw/zinc/71/46/19/573714619.db2.gz WLRISDFJGRWRNE-SECBINFHSA-N 0 3 177.247 2.037 10 10 AECEHN C[C@H]([NH3+])c1ccc2c(c1[O-])CCCC2 258098344 573715227 /nfs/dbraw/zinc/71/52/27/573715227.db2.gz OLVFCFRTZWAKGW-QMMMGPOBSA-N 0 3 191.274 2.291 10 10 AECEHN Cc1cc([O-])c(C2([NH3+])CCC2)cc1F 238487718 573731608 /nfs/dbraw/zinc/73/16/08/573731608.db2.gz VMIHCFLUWQCAKS-UHFFFAOYSA-N 0 3 195.237 2.178 10 10 AECEHN CC(C)([NH3+])c1c([O-])ccc2c1CCC2 258110884 573731660 /nfs/dbraw/zinc/73/16/60/573731660.db2.gz PORPKUMMAPFQLS-UHFFFAOYSA-N 0 3 191.274 2.075 10 10 AECEHN Cc1ccc([O-])c(C2([NH3+])CCC2)c1C 258116046 573744855 /nfs/dbraw/zinc/74/48/55/573744855.db2.gz QCGFVRVSRAMXRO-UHFFFAOYSA-N 0 3 191.274 2.347 10 10 AECEHN Cc1ccc2c(c1[O-])[C@@H]([NH3+])CCS2 238502625 573784002 /nfs/dbraw/zinc/78/40/02/573784002.db2.gz ZDZQNSPIYJXPFI-ZETCQYMHSA-N 0 3 195.287 2.196 10 10 AECEHN CC(C)(C)Oc1cccc(C[NH3+])c1[O-] 238120495 573805315 /nfs/dbraw/zinc/80/53/15/573805315.db2.gz WGPGKTYPMNVIMA-UHFFFAOYSA-N 0 3 195.262 2.028 10 10 AECEHN C/C=C\[C@@H]1[NH2+]CCc2cccc([O-])c21 308450966 573831589 /nfs/dbraw/zinc/83/15/89/573831589.db2.gz NUVSAAHYMROQRK-GQPNGRKGSA-N 0 3 189.258 2.155 10 10 AECEHN C=Cc1ccc([O-])c(C(C)(C)[NH3+])c1 238148032 573831869 /nfs/dbraw/zinc/83/18/69/573831869.db2.gz LQQVRKWFHGKNLM-UHFFFAOYSA-N 0 3 177.247 2.229 10 10 AECEHN C/C=C\[C@H]1[NH2+]CCc2cccc([O-])c21 308450967 573831959 /nfs/dbraw/zinc/83/19/59/573831959.db2.gz NUVSAAHYMROQRK-WUWIAWFRSA-N 0 3 189.258 2.155 10 10 AECEHN CC(C)Oc1ccc([C@@H](C)[NH3+])c([O-])c1 238156049 573835291 /nfs/dbraw/zinc/83/52/91/573835291.db2.gz FDURXEKNPOEGPO-MRVPVSSYSA-N 0 3 195.262 2.199 10 10 AECEHN CC(C)(C)[C@@H]([NH3+])c1ccc(N)cc1[O-] 238140819 573837615 /nfs/dbraw/zinc/83/76/15/573837615.db2.gz HZPQCANICSQATA-JTQLQIEISA-N 0 3 194.278 2.020 10 10 AECEHN Cc1cccc([O-])c1[C@H]([NH3+])C1CC1 238536730 573847007 /nfs/dbraw/zinc/84/70/07/573847007.db2.gz HCAPFTRSVSBVCF-LLVKDONJSA-N 0 3 177.247 2.110 10 10 AECEHN [O-]c1ccccc1[C@H]1[NH2+]CC2CC1C2 257889591 573866789 /nfs/dbraw/zinc/86/67/89/573866789.db2.gz WUPXBQBXDVATOQ-KWPJZBAWSA-N 0 3 189.258 2.063 10 10 AECEHN CC(C)([NH3+])c1cc(CF)ccc1[O-] 258186982 573948166 /nfs/dbraw/zinc/94/81/66/573948166.db2.gz XBNFGMVJDMPMED-UHFFFAOYSA-N 0 3 183.226 2.056 10 10 AECEHN CSc1cccc([C@H]2CC[NH2+]2)c1[O-] 104454458 573984394 /nfs/dbraw/zinc/98/43/94/573984394.db2.gz BARPNURFJBWWHI-MRVPVSSYSA-N 0 3 195.287 2.149 10 10 AECEHN C=Cc1ccc([O-])c([C@H]([NH3+])CC)c1 104454027 573984606 /nfs/dbraw/zinc/98/46/06/573984606.db2.gz ZJQVPPJDMJHISR-SNVBAGLBSA-N 0 3 177.247 2.445 10 10 AECEHN Cc1c(F)ccc([O-])c1[C@H]1CCC[NH2+]1 104482371 574001098 /nfs/dbraw/zinc/00/10/98/574001098.db2.gz DGICWHZVKKUXTR-SECBINFHSA-N 0 3 195.237 2.264 10 10 AECEHN CCC[C@H]([NH3+])c1cc(O)c(C)cc1[O-] 238245495 574007690 /nfs/dbraw/zinc/00/76/90/574007690.db2.gz HJJKQIQVSNGOGD-VIFPVBQESA-N 0 3 195.262 2.206 10 10 AECEHN Cc1c(Cl)ccc([C@@H](C)[NH3+])c1[O-] 104509253 574020821 /nfs/dbraw/zinc/02/08/21/574020821.db2.gz STFPMPHKJSRDSG-ZCFIWIBFSA-N 0 3 185.654 2.374 10 10 AECEHN CSc1cc([C@@H](C)[NH3+])c([O-])cc1C 104516502 574023989 /nfs/dbraw/zinc/02/39/89/574023989.db2.gz CLNYPSUAOQWFNY-SSDOTTSWSA-N 0 3 197.303 2.442 10 10 AECEHN CC(C)(C)Cc1ccc([O-])c(C[NH3+])c1 143720252 574032708 /nfs/dbraw/zinc/03/27/08/574032708.db2.gz NLVCCKDSCUNFAW-UHFFFAOYSA-N 0 3 193.290 2.440 10 10 AECEHN CC[C@@H]([NH3+])c1c(C)cccc1[O-] 143732435 574033509 /nfs/dbraw/zinc/03/35/09/574033509.db2.gz KGGOIMOZTQJEIR-MRVPVSSYSA-N 0 3 165.236 2.110 10 10 AECEHN CC[C@H]([NH3+])c1c(C)cccc1[O-] 143732654 574033948 /nfs/dbraw/zinc/03/39/48/574033948.db2.gz KGGOIMOZTQJEIR-QMMMGPOBSA-N 0 3 165.236 2.110 10 10 AECEHN C[C@@H](c1ccccc1[O-])[NH+](C)C 112980613 574044125 /nfs/dbraw/zinc/04/41/25/574044125.db2.gz SYOSODBLQVBZAY-QMMMGPOBSA-N 0 3 165.236 2.015 10 10 AECEHN C/C=C/C[NH2+]Cc1ccccc1[O-] 232465010 630750068 /nfs/dbraw/zinc/75/00/68/630750068.db2.gz REKFMETVQJYTIY-NSCUHMNNSA-N 0 3 177.247 2.058 10 10 AECEHN C[C@H]1C[C@H](C)[NH+]1Cc1ccccc1[O-] 793221611 630926193 /nfs/dbraw/zinc/92/61/93/630926193.db2.gz XKFYTIWQTGQHFJ-UWVGGRQHSA-N 0 3 191.274 2.375 10 10 AECEHN C[C@H]1C[C@@H](C)[N@@H+]1Cc1ccccc1[O-] 793221576 630926277 /nfs/dbraw/zinc/92/62/77/630926277.db2.gz XKFYTIWQTGQHFJ-AOOOYVTPSA-N 0 3 191.274 2.375 10 10 AECEHN C[C@H]1C[C@@H](C)[N@H+]1Cc1ccccc1[O-] 793221576 630926282 /nfs/dbraw/zinc/92/62/82/630926282.db2.gz XKFYTIWQTGQHFJ-AOOOYVTPSA-N 0 3 191.274 2.375 10 10 AECEHN C[C@@H]1C[C@@H](C)[NH+]1Cc1ccccc1[O-] 793221609 630926623 /nfs/dbraw/zinc/92/66/23/630926623.db2.gz XKFYTIWQTGQHFJ-NXEZZACHSA-N 0 3 191.274 2.375 10 10 AECEHN [O-]c1cccc2c1C[N@H+](CC1CC1)C2 221377954 631020269 /nfs/dbraw/zinc/02/02/69/631020269.db2.gz OWYTTYQSUNTGLS-UHFFFAOYSA-N 0 3 189.258 2.118 10 10 AECEHN [O-]c1cccc2c1C[N@@H+](CC1CC1)C2 221377954 631020277 /nfs/dbraw/zinc/02/02/77/631020277.db2.gz OWYTTYQSUNTGLS-UHFFFAOYSA-N 0 3 189.258 2.118 10 10 AECEHN