smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(Cl)c(C)c([C@H]([NH3+])CO)c1[O-] ZINC000072198280 178060923 /nfs/dbraw/zinc/06/09/23/178060923.db2.gz MWBLPJRTGZXREH-MRVPVSSYSA-N 0 3 215.680 1.655 10 10 BDCEHN NC[C@@H]([NH3+])c1cccc(OC(F)(F)F)c1[O-] ZINC000072201331 343069784 /nfs/dbraw/zinc/06/97/84/343069784.db2.gz AYBFDSJFQZSTCS-ZCFIWIBFSA-N 0 3 236.193 1.249 10 10 BDCEHN NCC[C@@H]([NH3+])c1cccc(Cl)c1[O-] ZINC000307173540 351563834 /nfs/dbraw/zinc/56/38/34/351563834.db2.gz RTSPWKIQLOVAIB-MRVPVSSYSA-N 0 3 200.669 1.394 10 10 BDCEHN CSc1cc([N+](=O)[O-])ccc1C([O-])=C[N+]#N ZINC000584643547 358328743 /nfs/dbraw/zinc/32/87/43/358328743.db2.gz PDVLSIFCGDIRSO-UHFFFAOYSA-N 0 3 237.240 1.800 10 10 BDCEHN FC(F)Oc1ccc(N2CCNCC2)cc1 ZINC000037396334 132344210 /nfs/dbraw/zinc/34/42/10/132344210.db2.gz SNLZMYWJIRQHAC-UHFFFAOYSA-N 0 3 228.242 1.698 10 10 BDCEHN C[C@H]1CN(c2ccc3c(c2)OCO3)CCN1 ZINC000071522357 132393290 /nfs/dbraw/zinc/39/32/90/132393290.db2.gz TYWKQAWMSGEMIW-VIFPVBQESA-N 0 3 220.272 1.213 10 10 BDCEHN CCNC(=O)CN[C@@H](C)c1cc(C)ccc1O ZINC000036780485 170064675 /nfs/dbraw/zinc/06/46/75/170064675.db2.gz GQDDWLURSMNWME-JTQLQIEISA-N 0 3 236.315 1.487 10 10 BDCEHN CN1CCc2cc3c(c(O)c2C1)OCO3 ZINC000032204211 173171390 /nfs/dbraw/zinc/17/13/90/173171390.db2.gz FMOFBNZLIUAYPT-UHFFFAOYSA-N 0 3 207.229 1.109 10 10 BDCEHN C[N@@H+]1CCc2cc3c(c([O-])c2C1)OCO3 ZINC000032204211 173171393 /nfs/dbraw/zinc/17/13/93/173171393.db2.gz FMOFBNZLIUAYPT-UHFFFAOYSA-N 0 3 207.229 1.109 10 10 BDCEHN C[N@H+]1CCc2cc3c(c([O-])c2C1)OCO3 ZINC000032204211 173171395 /nfs/dbraw/zinc/17/13/95/173171395.db2.gz FMOFBNZLIUAYPT-UHFFFAOYSA-N 0 3 207.229 1.109 10 10 BDCEHN C[C@H]([NH2+]C[C@H]1CCOC1)c1ccc(O)cc1[O-] ZINC000037738199 176869145 /nfs/dbraw/zinc/86/91/45/176869145.db2.gz XHLPREPXXHDVNT-VHSXEESVSA-N 0 3 237.299 1.785 10 10 BDCEHN C[C@H](NCc1cn[nH]c1)c1cc(O)ccc1O ZINC000038005737 176881326 /nfs/dbraw/zinc/88/13/26/176881326.db2.gz WIICTNXIUKCBLB-QMMMGPOBSA-N 0 3 233.271 1.672 10 10 BDCEHN C[C@@H]1CO[C@@H](C)CN1Cc1cc(N)ccc1O ZINC000035782545 177261275 /nfs/dbraw/zinc/26/12/75/177261275.db2.gz NQKBMSMKAQIKNQ-ZJUUUORDSA-N 0 3 236.315 1.584 10 10 BDCEHN N[C@H](CF)c1ccc(N2CCOCC2)c(F)c1 ZINC000757131910 586426525 /nfs/dbraw/zinc/42/65/25/586426525.db2.gz ASQWYJRWNYBXMT-LLVKDONJSA-N 0 3 242.269 1.632 10 10 BDCEHN C[C@@H](O)[C@H](C)[NH2+][C@@H](C)c1cc(F)ccc1[O-] ZINC000309953946 634049960 /nfs/dbraw/zinc/04/99/60/634049960.db2.gz HKNMGMYMNZKRDP-XHNCKOQMSA-N 0 3 227.279 1.951 10 10 BDCEHN Cc1ccc([C@H](C)[NH2+][C@@H]2CCCNC2=O)c([O-])c1 ZINC000050394623 643695498 /nfs/dbraw/zinc/69/54/98/643695498.db2.gz LYGSUGXQOILARF-CMPLNLGQSA-N 0 3 248.326 1.630 10 10 BDCEHN Cc1cc([O-])c([C@H]([NH3+])CN)cc1Cl ZINC000072200587 178197604 /nfs/dbraw/zinc/19/76/04/178197604.db2.gz ZLFGTUPWPWHSIM-MRVPVSSYSA-N 0 3 200.669 1.313 10 10 BDCEHN NC[C@H]([NH3+])c1cc(OC(F)(F)F)ccc1[O-] ZINC000072201330 343069456 /nfs/dbraw/zinc/06/94/56/343069456.db2.gz KYMLBNMKNJWQTN-ZETCQYMHSA-N 0 3 236.193 1.249 10 10 BDCEHN Cc1cccc(C[NH2+][C@H]2CCC(=O)N[C@H]2C)c1[O-] ZINC000281863233 179101764 /nfs/dbraw/zinc/10/17/64/179101764.db2.gz VPAYOEHNRBNOTP-JQWIXIFHSA-N 0 3 248.326 1.457 10 10 BDCEHN NCC[C@@H]([NH3+])c1cc(F)cc(Cl)c1[O-] ZINC000306608829 353029507 /nfs/dbraw/zinc/02/95/07/353029507.db2.gz JPCOHOQYQRHVSD-MRVPVSSYSA-N 0 3 218.659 1.533 10 10 BDCEHN N[C@H](CC[NH3+])c1cc(F)cc(Cl)c1[O-] ZINC000306608829 353029510 /nfs/dbraw/zinc/02/95/10/353029510.db2.gz JPCOHOQYQRHVSD-MRVPVSSYSA-N 0 3 218.659 1.533 10 10 BDCEHN CCOC(=O)CC(C)(C)CC([O-])=C[N+]#N ZINC000584604397 358263288 /nfs/dbraw/zinc/26/32/88/358263288.db2.gz AOMRMOKDOMCYIF-UHFFFAOYSA-N 0 3 212.249 1.226 10 10 BDCEHN CCc1cccc(C[NH2+]CC2CC(O)C2)c1[O-] ZINC000529675048 384800133 /nfs/dbraw/zinc/80/01/33/384800133.db2.gz OUHOAIMNBQVMOZ-UHFFFAOYSA-N 0 3 235.327 1.815 10 10 BDCEHN CN(C)C[C@@H]1OCc2c1ccc(O)c2O ZINC000029485513 385000435 /nfs/dbraw/zinc/00/04/35/385000435.db2.gz UIMQDIGDCIXDIY-JTQLQIEISA-N 0 3 209.245 1.231 10 10 BDCEHN [NH3+][C@H](CC(F)F)c1cc(O)ccc1[O-] ZINC000575437396 387106515 /nfs/dbraw/zinc/10/65/15/387106515.db2.gz DRSDZFAIRKHCRC-SSDOTTSWSA-N 0 3 203.188 1.753 10 10 BDCEHN [NH3+][C@@H](CC(F)F)c1cc(O)ccc1[O-] ZINC000575437981 387113014 /nfs/dbraw/zinc/11/30/14/387113014.db2.gz DRSDZFAIRKHCRC-ZETCQYMHSA-N 0 3 203.188 1.753 10 10 BDCEHN c1cc(N2CCNCC2)ccc1OCC1CC1 ZINC000036765344 132342513 /nfs/dbraw/zinc/34/25/13/132342513.db2.gz XIHAVDSCJHTRFO-UHFFFAOYSA-N 0 3 232.327 1.885 10 10 BDCEHN C[C@@H]1CN(c2ccc3c(c2)OCCO3)CCN1 ZINC000054348298 132364097 /nfs/dbraw/zinc/36/40/97/132364097.db2.gz MDXZBXLPZOYLQU-SNVBAGLBSA-N 0 3 234.299 1.256 10 10 BDCEHN CN1CCN(CCCNc2ccc(N)cc2)CC1 ZINC000090505097 173080249 /nfs/dbraw/zinc/08/02/49/173080249.db2.gz MEMCCQUMSXPDPE-UHFFFAOYSA-N 0 3 248.374 1.318 10 10 BDCEHN CNC(=O)[C@@H](C)N[C@H](C)c1ccc(N(C)C)cc1 ZINC000042561815 173295748 /nfs/dbraw/zinc/29/57/48/173295748.db2.gz JHTVXEZBDCOCPM-GHMZBOCLSA-N 0 3 249.358 1.538 10 10 BDCEHN COc1ccc([O-])c(C[NH2+][C@@H]2C[C@H]2C)c1 ZINC000052272080 175159001 /nfs/dbraw/zinc/15/90/01/175159001.db2.gz CUMXAZUIDZPTNJ-LDYMZIIASA-N 0 3 207.273 1.899 10 10 BDCEHN COc1ccc(N2CCNC[C@@H]2C)c(OC)c1 ZINC000041271022 536705849 /nfs/dbraw/zinc/70/58/49/536705849.db2.gz PWXDVYWIGKQAQA-JTQLQIEISA-N 0 3 236.315 1.502 10 10 BDCEHN [NH3+][C@H](CF)c1ccc(N2CCCC2)cc1[O-] ZINC000757134234 586426772 /nfs/dbraw/zinc/42/67/72/586426772.db2.gz MMQCXMHTDQOXLV-LLVKDONJSA-N 0 3 224.279 1.962 10 10 BDCEHN C[C@H](O)[C@H](C)[NH2+]Cc1cc(F)ccc1[O-] ZINC000379923794 712627761 /nfs/dbraw/zinc/62/77/61/712627761.db2.gz JRJPVIGWEAVZLM-YUMQZZPRSA-N 0 3 213.252 1.390 10 10 BDCEHN CC1(C)C[C@H](N)c2ccc(O)c(O)c2O1 ZINC000011848989 187250459 /nfs/dbraw/zinc/25/04/59/187250459.db2.gz IXWFEVDAOJGEPO-ZETCQYMHSA-N 0 3 209.245 1.659 10 10 BDCEHN Cc1ccc([O-])c(C[NH2+]CC[C@@H](C)O)c1 ZINC000078780374 187280462 /nfs/dbraw/zinc/28/04/62/187280462.db2.gz PAIFFKDBCXKHLW-SNVBAGLBSA-N 0 3 209.289 1.561 10 10 BDCEHN N[C@@H](CC[NH3+])c1c(F)ccc(Cl)c1[O-] ZINC000306969503 351386667 /nfs/dbraw/zinc/38/66/67/351386667.db2.gz PTOVJSNDGPKBPN-ZETCQYMHSA-N 0 3 218.659 1.533 10 10 BDCEHN NC(=O)[C@@H]1CCCCN1CCc1ccc(N)cc1 ZINC000042403978 181268230 /nfs/dbraw/zinc/26/82/30/181268230.db2.gz QIFASYCZUXTBCX-ZDUSSCGKSA-N 0 3 247.342 1.151 10 10 BDCEHN C[C@H]1Cc2nc[nH]c2[C@H](c2ccccc2[O-])[NH2+]1 ZINC000584647975 358302769 /nfs/dbraw/zinc/30/27/69/358302769.db2.gz NCQYLJPYWGWZME-UFBFGSQYSA-N 0 3 229.283 1.739 10 10 BDCEHN COc1ccc(C([O-])=C[N+]#N)cc1OC ZINC000004536624 368942485 /nfs/dbraw/zinc/94/24/85/368942485.db2.gz JYGVTDIEXSEFPU-UHFFFAOYSA-N 0 3 206.201 1.187 10 10 BDCEHN [O-]c1c(O)cccc1C[NH2+]C[C@H]1CCCCO1 ZINC000042817683 183291556 /nfs/dbraw/zinc/29/15/56/183291556.db2.gz LCTFPZMRVWBZRS-LLVKDONJSA-N 0 3 237.299 1.757 10 10 BDCEHN [O-]c1ccccc1C[NH2+][C@H]1CCC[C@@H](O)C1 ZINC000037165072 183303905 /nfs/dbraw/zinc/30/39/05/183303905.db2.gz CLVFNBRIOCWJEX-NWDGAFQWSA-N 0 3 221.300 1.785 10 10 BDCEHN [NH3+][C@@H](CC(F)F)c1c([O-])cc(O)cc1O ZINC000575437524 387109914 /nfs/dbraw/zinc/10/99/14/387109914.db2.gz ICFDYRQGOCXQKL-YFKPBYRVSA-N 0 3 219.187 1.458 10 10 BDCEHN [NH3+][C@H](CC(F)F)c1cccc(O)c1[O-] ZINC000575437603 387109966 /nfs/dbraw/zinc/10/99/66/387109966.db2.gz JJAJIIZCNJMLRO-ZCFIWIBFSA-N 0 3 203.188 1.753 10 10 BDCEHN [NH3+][C@@H](CCF)c1ccc(O)c(O)c1[O-] ZINC000575440335 388631113 /nfs/dbraw/zinc/63/11/13/388631113.db2.gz OPKVFODCMNAVQP-LURJTMIESA-N 0 3 201.197 1.163 10 10 BDCEHN c1cc(N2CCNCC2)ccc1O[C@@H]1CCOC1 ZINC000070072067 132391526 /nfs/dbraw/zinc/39/15/26/132391526.db2.gz QBZQKQLBWXOACV-CQSZACIVSA-N 0 3 248.326 1.264 10 10 BDCEHN CCNC(=O)C[NH2+][C@@H](CC)c1ccccc1[O-] ZINC000036780344 170065925 /nfs/dbraw/zinc/06/59/25/170065925.db2.gz PUIVZJBNFGXVMA-NSHDSACASA-N 0 3 236.315 1.569 10 10 BDCEHN CN(C)C(C)(C)C[NH2+]Cc1ccc(O)cc1[O-] ZINC000020125737 172395268 /nfs/dbraw/zinc/39/52/68/172395268.db2.gz GBNPHCPEFJRQCB-UHFFFAOYSA-N 0 3 238.331 1.528 10 10 BDCEHN CN1CCC[C@@H](c2ccc(O)c(O)c2)C1 ZINC000033829003 173023341 /nfs/dbraw/zinc/02/33/41/173023341.db2.gz UWXIEGJSOHTCPF-SNVBAGLBSA-N 0 3 207.273 1.907 10 10 BDCEHN CN1CC[C@H](C[NH2+]Cc2ccccc2[O-])C1 ZINC000037484666 173147438 /nfs/dbraw/zinc/14/74/38/173147438.db2.gz VKILTNSLHJYYIF-LLVKDONJSA-N 0 3 220.316 1.434 10 10 BDCEHN CNCc1cc(F)c(N(C)C[C@@H](C)O)c(F)c1 ZINC000062719048 173387022 /nfs/dbraw/zinc/38/70/22/173387022.db2.gz JRNQBWQRIRHQBE-MRVPVSSYSA-N 0 3 244.285 1.501 10 10 BDCEHN C[C@@H](c1ccc(O)cc1[O-])N1CC[NH2+]CC1 ZINC000038086704 176016884 /nfs/dbraw/zinc/01/68/84/176016884.db2.gz RQTIMHCLTZYXDX-VIFPVBQESA-N 0 3 222.288 1.064 10 10 BDCEHN Cc1ccc([C@@H](C)[NH2+][C@@H]2CCCNC2=O)c([O-])c1 ZINC000050394622 643694764 /nfs/dbraw/zinc/69/47/64/643694764.db2.gz LYGSUGXQOILARF-ZYHUDNBSSA-N 0 3 248.326 1.630 10 10 BDCEHN CC[C@H]([NH3+])c1cc(CCOC)ccc1[O-] ZINC000238311844 711889223 /nfs/dbraw/zinc/88/92/23/711889223.db2.gz UMXNOAJVFQHBTR-NSHDSACASA-N 0 3 209.289 1.991 10 10 BDCEHN C[C@H]([NH2+][C@H]1CCOC[C@@H]1O)c1ccccc1[O-] ZINC000706758074 712154011 /nfs/dbraw/zinc/15/40/11/712154011.db2.gz UCYPRVWXPPAQMV-GAFUQQFSSA-N 0 3 237.299 1.193 10 10 BDCEHN CC(C)[C@@H]([NH2+]Cc1cc(F)ccc1[O-])C(N)=O ZINC000231040442 538952127 /nfs/dbraw/zinc/95/21/27/538952127.db2.gz YVIWFXSFWOIUBV-LLVKDONJSA-N 0 3 240.278 1.131 10 10 BDCEHN N=C(NO)c1ccc2cc(O)c(O)cc2c1 ZINC000039097946 181200031 /nfs/dbraw/zinc/20/00/31/181200031.db2.gz FEBNSQJKMXTLJU-UHFFFAOYSA-N 0 3 218.212 1.555 10 10 BDCEHN NCC[C@@H]([NH3+])c1ccc(F)c(Cl)c1[O-] ZINC000306611078 360792112 /nfs/dbraw/zinc/79/21/12/360792112.db2.gz LMHLLRCRDLHTGJ-SSDOTTSWSA-N 0 3 218.659 1.533 10 10 BDCEHN [O-]c1ccc(F)cc1C[NH2+]C[C@@H]1CCC[C@@H]1O ZINC000226612924 183274754 /nfs/dbraw/zinc/27/47/54/183274754.db2.gz JEZSBSUPELOPSQ-CABZTGNLSA-N 0 3 239.290 1.782 10 10 BDCEHN CCCN(Cc1ccc(N)cc1)[C@H](C)C(N)=O ZINC000035364855 169174835 /nfs/dbraw/zinc/17/48/35/169174835.db2.gz ZLXHFDXLJLQJHK-SNVBAGLBSA-N 0 3 235.331 1.355 10 10 BDCEHN CCCN1CCN(CCc2ccc(N)cc2)CC1 ZINC000020073809 169203441 /nfs/dbraw/zinc/20/34/41/169203441.db2.gz MQECTWPGWJRBBA-UHFFFAOYSA-N 0 3 247.386 1.839 10 10 BDCEHN CCCNC(=O)CNCc1cccc(C)c1O ZINC000124645972 169227276 /nfs/dbraw/zinc/22/72/76/169227276.db2.gz VHCUPDRMWJOQOV-UHFFFAOYSA-N 0 3 236.315 1.316 10 10 BDCEHN CCCN[C@H](C(N)=O)c1ccc(N(C)C)cc1 ZINC000037946364 169285107 /nfs/dbraw/zinc/28/51/07/169285107.db2.gz UPNMYYPXEOBEOQ-LBPRGKRZSA-N 0 3 235.331 1.279 10 10 BDCEHN C[C@@H]1C[C@H]1[NH2+]Cc1cc2c(cc1[O-])OCO2 ZINC000052275388 384728862 /nfs/dbraw/zinc/72/88/62/384728862.db2.gz SQVHRDAAIGROMQ-VXNVDRBHSA-N 0 3 221.256 1.619 10 10 BDCEHN [NH3+][C@@H](CO)c1c([O-])ccc2ccccc21 ZINC000072197946 384810694 /nfs/dbraw/zinc/81/06/94/384810694.db2.gz SCCQMKSVLGCKOO-JTQLQIEISA-N 0 3 203.241 1.538 10 10 BDCEHN C[C@@H]1OCC[C@H]1[NH2+]Cc1cc(F)ccc1[O-] ZINC000226618024 386343679 /nfs/dbraw/zinc/34/36/79/386343679.db2.gz VPVKKDVLHPLKRL-GZMMTYOYSA-N 0 3 225.263 1.798 10 10 BDCEHN [NH3+][C@H](CCF)c1c([O-])cc(O)cc1O ZINC000575439212 387122343 /nfs/dbraw/zinc/12/23/43/387122343.db2.gz PYNKOSXQLZJMAN-ZCFIWIBFSA-N 0 3 201.197 1.163 10 10 BDCEHN COc1cc([O-])c([C@@H]([NH3+])CCF)c(OC)c1 ZINC000575438412 387129257 /nfs/dbraw/zinc/12/92/57/387129257.db2.gz IUGQWQVYVISVAA-QMMMGPOBSA-N 0 3 229.251 1.769 10 10 BDCEHN CC[C@H](C)N[C@H](C(N)=O)c1ccc(N(C)C)cc1 ZINC000038065173 171347815 /nfs/dbraw/zinc/34/78/15/171347815.db2.gz ASORQAOEWXZFBB-GWCFXTLKSA-N 0 3 249.358 1.667 10 10 BDCEHN CNC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccccc1[O-] ZINC000042560272 173295407 /nfs/dbraw/zinc/29/54/07/173295407.db2.gz OTWYEEWJIQQPFP-DTWKUNHWSA-N 0 3 222.288 1.177 10 10 BDCEHN CNCC(=O)N(C)[C@H](C)c1ccccc1O ZINC000037826538 173325416 /nfs/dbraw/zinc/32/54/16/173325416.db2.gz IMQGFCSRYDNKRJ-SECBINFHSA-N 0 3 222.288 1.131 10 10 BDCEHN COC(C[NH2+]Cc1ccccc1[O-])OC ZINC000034455556 173963278 /nfs/dbraw/zinc/96/32/78/173963278.db2.gz KYVNEUSDAJQXCG-UHFFFAOYSA-N 0 3 211.261 1.101 10 10 BDCEHN COCC[NH2+][C@@H](C)c1cc(O)ccc1[O-] ZINC000019881528 174337748 /nfs/dbraw/zinc/33/77/48/174337748.db2.gz FVVKAMRNBAQSSQ-QMMMGPOBSA-N 0 3 211.261 1.395 10 10 BDCEHN COc1cc(F)cc([C@@H]2CCC[NH2+]2)c1[O-] ZINC000072202013 174993629 /nfs/dbraw/zinc/99/36/29/174993629.db2.gz BRQUTIGTAYRMCL-VIFPVBQESA-N 0 3 211.236 1.964 10 10 BDCEHN CCOc1ccc(N2CCN[C@@H](C)C2)cc1 ZINC000016944732 535735374 /nfs/dbraw/zinc/73/53/74/535735374.db2.gz RYJUOFKIDMIREN-NSHDSACASA-N 0 3 220.316 1.883 10 10 BDCEHN Cc1ccc([O-])c(C[N@H+]2CC[C@@H](N(C)C)C2)c1 ZINC000134165242 591898614 /nfs/dbraw/zinc/89/86/14/591898614.db2.gz XIRBOCTXSSEDML-CYBMUJFWSA-N 0 3 234.343 1.837 10 10 BDCEHN Cc1ccc([O-])c(C[N@@H+]2CC[C@@H](N(C)C)C2)c1 ZINC000134165242 591898616 /nfs/dbraw/zinc/89/86/16/591898616.db2.gz XIRBOCTXSSEDML-CYBMUJFWSA-N 0 3 234.343 1.837 10 10 BDCEHN C[C@@H]([NH2+]C[C@@H]1CC(=O)N(C)C1)c1ccccc1[O-] ZINC000723570309 711518368 /nfs/dbraw/zinc/51/83/68/711518368.db2.gz FAOAYSMNDHDJHH-MNOVXSKESA-N 0 3 248.326 1.521 10 10 BDCEHN C[C@H]([NH2+]C1CC(C(N)=O)C1)c1ccccc1[O-] ZINC000716782966 712573207 /nfs/dbraw/zinc/57/32/07/712573207.db2.gz MAFRFUJZWHDJAO-IDKOKCKLSA-N 0 3 234.299 1.307 10 10 BDCEHN Cc1cc(Cl)c(C)c([C@H]([NH3+])CN)c1[O-] ZINC000072200885 178060800 /nfs/dbraw/zinc/06/08/00/178060800.db2.gz HIIQLVXFUHXFNY-MRVPVSSYSA-N 0 3 214.696 1.621 10 10 BDCEHN [O-]c1ccc2ccccc2c1C[NH2+]CCO ZINC000020597112 187253821 /nfs/dbraw/zinc/25/38/21/187253821.db2.gz WWNVEFWNEFDKBY-UHFFFAOYSA-N 0 3 217.268 1.627 10 10 BDCEHN CC(C)N(Cc1ccc(N)cc1)[C@H](C)C(N)=O ZINC000035365437 187258379 /nfs/dbraw/zinc/25/83/79/187258379.db2.gz ACHDONRZYSXDJJ-SNVBAGLBSA-N 0 3 235.331 1.353 10 10 BDCEHN CCN1CCN(Cc2cccc(O)c2O)CC1 ZINC000118621264 368344761 /nfs/dbraw/zinc/34/47/61/368344761.db2.gz ZDGIYCXLIGERNX-UHFFFAOYSA-N 0 3 236.315 1.235 10 10 BDCEHN [O-]c1c(O)cccc1C[NH2+]CCc1c[nH]cn1 ZINC000083359662 183289476 /nfs/dbraw/zinc/28/94/76/183289476.db2.gz LZAVPNBNGUWUFG-UHFFFAOYSA-N 0 3 233.271 1.153 10 10 BDCEHN [O-]c1cccc(O)c1C[NH2+]C[C@H]1CCCO1 ZINC000039098649 183292961 /nfs/dbraw/zinc/29/29/61/183292961.db2.gz RMRYTRGOZFTGKV-SECBINFHSA-N 0 3 223.272 1.366 10 10 BDCEHN [O-]c1cccc(O)c1C[NH2+]C[C@@H]1CCCO1 ZINC000039098647 183293058 /nfs/dbraw/zinc/29/30/58/183293058.db2.gz RMRYTRGOZFTGKV-VIFPVBQESA-N 0 3 223.272 1.366 10 10 BDCEHN Cc1ccc([O-])c([C@@H](C)[NH2+]CCn2cncn2)c1 ZINC000273441336 385711855 /nfs/dbraw/zinc/71/18/55/385711855.db2.gz YOOGLFVPMDXWJT-LLVKDONJSA-N 0 3 246.314 1.643 10 10 BDCEHN COCCCN1CCN(c2ccc(N)cc2)CC1 ZINC000011756043 132320463 /nfs/dbraw/zinc/32/04/63/132320463.db2.gz MVUDFIXTGPUTTE-UHFFFAOYSA-N 0 3 249.358 1.427 10 10 BDCEHN CCNC(=O)C[NH2+][C@H](C)c1ccc(C)cc1[O-] ZINC000036780252 170065750 /nfs/dbraw/zinc/06/57/50/170065750.db2.gz QMQDBTMEVCZELJ-SNVBAGLBSA-N 0 3 236.315 1.487 10 10 BDCEHN CCOC(=O)CC[NH2+]Cc1ccccc1[O-] ZINC000045685603 170209400 /nfs/dbraw/zinc/20/94/00/170209400.db2.gz XDUPYVACNUKMIH-UHFFFAOYSA-N 0 3 223.272 1.435 10 10 BDCEHN CNC(=O)[C@@H](C)N[C@@H](C)c1cc(C)ccc1O ZINC000042561420 173294934 /nfs/dbraw/zinc/29/49/34/173294934.db2.gz UPCQXQGLOBJMJO-VHSXEESVSA-N 0 3 236.315 1.486 10 10 BDCEHN CNC(=O)[C@@H](C)N[C@@H](C)c1ccc(N(C)C)cc1 ZINC000042561813 173295012 /nfs/dbraw/zinc/29/50/12/173295012.db2.gz JHTVXEZBDCOCPM-WDEREUQCSA-N 0 3 249.358 1.538 10 10 BDCEHN C[C@H](CO)[NH2+][C@H](C)c1ccc(O)cc1[O-] ZINC000035603218 176706730 /nfs/dbraw/zinc/70/67/30/176706730.db2.gz VWFWHWOZYQMFNB-HTQZYQBOSA-N 0 3 211.261 1.129 10 10 BDCEHN C[C@H]1NC(=O)CC[C@H]1[NH2+]Cc1ccccc1[O-] ZINC000282253719 177394225 /nfs/dbraw/zinc/39/42/25/177394225.db2.gz GTLMIVPEIBATNH-MWLCHTKSSA-N 0 3 234.299 1.149 10 10 BDCEHN COc1ccc(N2CCNCC2)c(F)c1 ZINC000059569792 536703636 /nfs/dbraw/zinc/70/36/36/536703636.db2.gz FHNCJGDXQAPLPO-UHFFFAOYSA-N 0 3 210.252 1.244 10 10 BDCEHN [NH3+][C@@H](CF)c1ccc(N2CCCC2)cc1[O-] ZINC000757134235 586427040 /nfs/dbraw/zinc/42/70/40/586427040.db2.gz MMQCXMHTDQOXLV-NSHDSACASA-N 0 3 224.279 1.962 10 10 BDCEHN CCC[C@@H](N)C(=O)Nc1ccc(N)cc1 ZINC000309503317 633938399 /nfs/dbraw/zinc/93/83/99/633938399.db2.gz VGINBXHONZDKFQ-SNVBAGLBSA-N 0 3 207.277 1.335 10 10 BDCEHN CC(C)[C@H]([NH2+]Cc1cc(F)ccc1[O-])C(N)=O ZINC000231040446 538952123 /nfs/dbraw/zinc/95/21/23/538952123.db2.gz YVIWFXSFWOIUBV-NSHDSACASA-N 0 3 240.278 1.131 10 10 BDCEHN [NH3+][C@@H](CO)c1cccc(OC(F)(F)F)c1[O-] ZINC000072198809 343068541 /nfs/dbraw/zinc/06/85/41/343068541.db2.gz KMTSQQCJICCHPQ-LURJTMIESA-N 0 3 237.177 1.283 10 10 BDCEHN CC(C)N(CC(=O)N(C)C)Cc1ccc(N)cc1 ZINC000035064777 187257459 /nfs/dbraw/zinc/25/74/59/187257459.db2.gz JLOYXXILFKZFCL-UHFFFAOYSA-N 0 3 249.358 1.567 10 10 BDCEHN [NH3+]C1CN(Cc2cc(Cl)ccc2[O-])C1 ZINC000083634592 344180912 /nfs/dbraw/zinc/18/09/12/344180912.db2.gz YTJWSYKBCCNTNA-UHFFFAOYSA-N 0 3 212.680 1.189 10 10 BDCEHN Cc1cccc(C[NH2+][C@@H]2CCO[C@H]2C)c1[O-] ZINC000162873082 179097285 /nfs/dbraw/zinc/09/72/85/179097285.db2.gz GUUKFYUVYXIQMV-CMPLNLGQSA-N 0 3 221.300 1.968 10 10 BDCEHN NCC[C@@H]([NH3+])c1ccc(F)c(F)c1[O-] ZINC000306821059 351127232 /nfs/dbraw/zinc/12/72/32/351127232.db2.gz NWVZNYKAIJPPQE-SSDOTTSWSA-N 0 3 202.204 1.019 10 10 BDCEHN [O-]c1c(O)cccc1C[NH2+]C[C@@H]1CCCCO1 ZINC000042817679 183290658 /nfs/dbraw/zinc/29/06/58/183290658.db2.gz LCTFPZMRVWBZRS-NSHDSACASA-N 0 3 237.299 1.757 10 10 BDCEHN [O-]c1cccc2c1[C@H]([NH2+]CCn1cncn1)CC2 ZINC000294160358 183296667 /nfs/dbraw/zinc/29/66/67/183296667.db2.gz IJJVSVWTLYEEAE-LLVKDONJSA-N 0 3 244.298 1.261 10 10 BDCEHN CCCN(CCc1ccc(N)cc1)CC(=O)NC ZINC000042403716 169170870 /nfs/dbraw/zinc/17/08/70/169170870.db2.gz RYPBLFZVDWIPMJ-UHFFFAOYSA-N 0 3 249.358 1.269 10 10 BDCEHN C[C@@H]([NH2+]CC1CC(O)C1)c1cc(F)ccc1[O-] ZINC000094618461 384977641 /nfs/dbraw/zinc/97/76/41/384977641.db2.gz TVRWWJFQSJCONN-FKTRJACZSA-N 0 3 239.290 1.953 10 10 BDCEHN [NH3+][C@@H](CCF)c1c([O-])cc(O)cc1O ZINC000575439208 388627141 /nfs/dbraw/zinc/62/71/41/388627141.db2.gz PYNKOSXQLZJMAN-LURJTMIESA-N 0 3 201.197 1.163 10 10 BDCEHN Cc1ccc([C@H](C)[NH2+]CCn2cncn2)c([O-])c1 ZINC000273408903 389040379 /nfs/dbraw/zinc/04/03/79/389040379.db2.gz PCGBALCRMZSIIF-NSHDSACASA-N 0 3 246.314 1.643 10 10 BDCEHN Cc1ccc([C@@H](C)[NH2+]CCn2cncn2)c([O-])c1 ZINC000273408901 389040969 /nfs/dbraw/zinc/04/09/69/389040969.db2.gz PCGBALCRMZSIIF-LLVKDONJSA-N 0 3 246.314 1.643 10 10 BDCEHN c1cc2c(cc1N1CCNCC1)OCCCO2 ZINC000037635591 132344972 /nfs/dbraw/zinc/34/49/72/132344972.db2.gz CIZKQZPGTBNKLB-UHFFFAOYSA-N 0 3 234.299 1.258 10 10 BDCEHN CNCC(=O)N(C)[C@@H](C)c1ccccc1O ZINC000037826537 173324866 /nfs/dbraw/zinc/32/48/66/173324866.db2.gz IMQGFCSRYDNKRJ-VIFPVBQESA-N 0 3 222.288 1.131 10 10 BDCEHN COc1ccc(C[NH2+][C@H]2CCN(C)C2)c([O-])c1 ZINC000042546155 175112187 /nfs/dbraw/zinc/11/21/87/175112187.db2.gz NDQAYGBMPHMRRX-NSHDSACASA-N 0 3 236.315 1.195 10 10 BDCEHN COc1ccc([O-])c(C[NH2+][C@H]2C[C@H]2C)c1 ZINC000052272076 175158639 /nfs/dbraw/zinc/15/86/39/175158639.db2.gz CUMXAZUIDZPTNJ-KCJUWKMLSA-N 0 3 207.273 1.899 10 10 BDCEHN COc1cccc(C[NH2+][C@H]2C[C@@H]2C)c1[O-] ZINC000052270970 175267782 /nfs/dbraw/zinc/26/77/82/175267782.db2.gz VRSBVXPNEHHLTK-WPRPVWTQSA-N 0 3 207.273 1.899 10 10 BDCEHN Cc1cnn(CC[NH2+]Cc2ccccc2[O-])c1 ZINC000105908543 588229470 /nfs/dbraw/zinc/22/94/70/588229470.db2.gz CGQPUYJZXSEOFK-UHFFFAOYSA-N 0 3 231.299 1.687 10 10 BDCEHN [O-]c1ccc(F)cc1C[NH2+][C@H]1CCC[C@H](O)C1 ZINC000226619392 635435985 /nfs/dbraw/zinc/43/59/85/635435985.db2.gz SGHLCBLQFSINNC-RYUDHWBXSA-N 0 3 239.290 1.924 10 10 BDCEHN CN(C)CCC[NH2+]Cc1cccc(F)c1[O-] ZINC000083354767 631424368 /nfs/dbraw/zinc/42/43/68/631424368.db2.gz VNLXMWHZXUQIHY-UHFFFAOYSA-N 0 3 226.295 1.573 10 10 BDCEHN CCN1CCC[C@H]([NH2+]Cc2ccccc2[O-])C1 ZINC000040502141 633816353 /nfs/dbraw/zinc/81/63/53/633816353.db2.gz UMBFZDZWCYACJC-ZDUSSCGKSA-N 0 3 234.343 1.966 10 10 BDCEHN C[C@H](O)[C@H](C)[NH2+][C@@H](C)c1cc(F)ccc1[O-] ZINC000309953943 633976241 /nfs/dbraw/zinc/97/62/41/633976241.db2.gz HKNMGMYMNZKRDP-CIUDSAMLSA-N 0 3 227.279 1.951 10 10 BDCEHN [O-]c1ccc(F)cc1C[NH2+][C@@H]1CCC[C@H](O)C1 ZINC000226619388 640780032 /nfs/dbraw/zinc/78/00/32/640780032.db2.gz SGHLCBLQFSINNC-NEPJUHHUSA-N 0 3 239.290 1.924 10 10 BDCEHN COC(=O)CC[NH2+]Cc1ccccc1[O-] ZINC000036891794 343143504 /nfs/dbraw/zinc/14/35/04/343143504.db2.gz IJCLSHFMEORJEV-UHFFFAOYSA-N 0 3 209.245 1.045 10 10 BDCEHN CC(=O)NCC[NH2+][C@H](C)c1cc(C)ccc1[O-] ZINC000035628913 187257946 /nfs/dbraw/zinc/25/79/46/187257946.db2.gz YIXOPDJWMJQIGQ-SNVBAGLBSA-N 0 3 236.315 1.487 10 10 BDCEHN Cc1cc(Cl)cc([C@@H]([NH3+])CN)c1[O-] ZINC000072200570 187276949 /nfs/dbraw/zinc/27/69/49/187276949.db2.gz ZWFHDNGXIMXMOP-QMMMGPOBSA-N 0 3 200.669 1.313 10 10 BDCEHN COc1ccc2c(c1)[C@]1(C[C@H]1N)CN2C ZINC000725247329 538011635 /nfs/dbraw/zinc/01/16/35/538011635.db2.gz MJHCQYDMFBDXME-NEPJUHHUSA-N 0 3 204.273 1.114 10 10 BDCEHN NCC[C@H]([NH3+])c1cc(Cl)cc(F)c1[O-] ZINC000306959065 351381949 /nfs/dbraw/zinc/38/19/49/351381949.db2.gz WYBNQTHDRGIVJF-QMMMGPOBSA-N 0 3 218.659 1.533 10 10 BDCEHN N[C@@H](CC[NH3+])c1cc(Cl)cc(F)c1[O-] ZINC000306959065 351381950 /nfs/dbraw/zinc/38/19/50/351381950.db2.gz WYBNQTHDRGIVJF-QMMMGPOBSA-N 0 3 218.659 1.533 10 10 BDCEHN [NH3+][C@@H](CCO)c1c([O-])ccc2ccccc21 ZINC000044232342 352222578 /nfs/dbraw/zinc/22/25/78/352222578.db2.gz OEHIZHGSHAXBCJ-NSHDSACASA-N 0 3 217.268 1.928 10 10 BDCEHN NCc1cnc(Sc2nccs2)cn1 ZINC000070581666 361568761 /nfs/dbraw/zinc/56/87/61/361568761.db2.gz AIUOIIRZYRSJRG-UHFFFAOYSA-N 0 3 224.314 1.543 10 10 BDCEHN CCCN(Cc1ccc(N)cc1)[C@@H](CC)C(N)=O ZINC000061677742 169175309 /nfs/dbraw/zinc/17/53/09/169175309.db2.gz YSNVERPVFVGWHS-ZDUSSCGKSA-N 0 3 249.358 1.745 10 10 BDCEHN [O-]c1c(O)cccc1C[NH2+]CC1CCC1 ZINC000041049410 183288696 /nfs/dbraw/zinc/28/86/96/183288696.db2.gz SNIHZZBGRMDZDX-UHFFFAOYSA-N 0 3 207.273 1.988 10 10 BDCEHN [O-]c1c(O)cccc1C[NH2+]CCn1cccn1 ZINC000042539652 183290228 /nfs/dbraw/zinc/29/02/28/183290228.db2.gz IPTLHLURLQYELQ-UHFFFAOYSA-N 0 3 233.271 1.084 10 10 BDCEHN [O-]c1ccccc1C[NH2+][C@@H]1CCC[C@@H](O)C1 ZINC000037165069 183303283 /nfs/dbraw/zinc/30/32/83/183303283.db2.gz CLVFNBRIOCWJEX-VXGBXAGGSA-N 0 3 221.300 1.785 10 10 BDCEHN [NH3+][C@H](CO)c1cc(C(F)(F)F)ccc1[O-] ZINC000072198397 384814342 /nfs/dbraw/zinc/81/43/42/384814342.db2.gz SIBBISQLNPCWEK-SSDOTTSWSA-N 0 3 221.178 1.403 10 10 BDCEHN Cc1cc(Cl)cc([C@H]([NH3+])CN)c1[O-] ZINC000072200569 384815320 /nfs/dbraw/zinc/81/53/20/384815320.db2.gz ZWFHDNGXIMXMOP-MRVPVSSYSA-N 0 3 200.669 1.313 10 10 BDCEHN COCc1cc(N2CCNCC2)ccc1OC ZINC000167517023 385321157 /nfs/dbraw/zinc/32/11/57/385321157.db2.gz MOAORVWYQSYZAF-UHFFFAOYSA-N 0 3 236.315 1.251 10 10 BDCEHN Cc1cnn(CC[NH2+]Cc2cc(F)ccc2[O-])c1 ZINC000226605954 386343867 /nfs/dbraw/zinc/34/38/67/386343867.db2.gz FEWJVOCBJGYHMV-UHFFFAOYSA-N 0 3 249.289 1.826 10 10 BDCEHN [NH3+][C@H](CCF)c1ccc(O)c(O)c1[O-] ZINC000575439919 387125418 /nfs/dbraw/zinc/12/54/18/387125418.db2.gz OPKVFODCMNAVQP-ZCFIWIBFSA-N 0 3 201.197 1.163 10 10 BDCEHN CCN[C@@](C)(C(N)=O)c1ccc(N(C)C)cc1 ZINC000037902577 170155216 /nfs/dbraw/zinc/15/52/16/170155216.db2.gz KARQXNMNECILKZ-CYBMUJFWSA-N 0 3 235.331 1.063 10 10 BDCEHN CCOCCC[NH2+]Cc1ccc(O)cc1[O-] ZINC000019962882 170381372 /nfs/dbraw/zinc/38/13/72/170381372.db2.gz SLVNLIMLSPEIHB-UHFFFAOYSA-N 0 3 225.288 1.614 10 10 BDCEHN COc1cccc(C[NH2+]CCN(C)C)c1[O-] ZINC000022150892 175264404 /nfs/dbraw/zinc/26/44/04/175264404.db2.gz JFWFMYYZVLSWDT-UHFFFAOYSA-N 0 3 224.304 1.052 10 10 BDCEHN COc1ccc(N2CCN[C@@H](C)C2)cc1OC ZINC000054348224 536705145 /nfs/dbraw/zinc/70/51/45/536705145.db2.gz CIRVNFPUGOAJDF-JTQLQIEISA-N 0 3 236.315 1.502 10 10 BDCEHN C[C@H]1CN(Cc2cc(Cl)ccc2[O-])C[C@@H]1[NH3+] ZINC000235636707 635583367 /nfs/dbraw/zinc/58/33/67/635583367.db2.gz FJIKTTBFKNAXJO-KWQFWETISA-N 0 3 240.734 1.825 10 10 BDCEHN C[C@@H](O)[C@H](C)[NH2+][C@@H](C)c1ccccc1[O-] ZINC000379957334 712636478 /nfs/dbraw/zinc/63/64/78/712636478.db2.gz VUILRLCLBRBOLM-LPEHRKFASA-N 0 3 209.289 1.812 10 10 BDCEHN Nc1c(F)ccc([C@H]2CCCC[NH2+]2)c1[O-] ZINC000308773741 342870746 /nfs/dbraw/zinc/87/07/46/342870746.db2.gz HPADLGFDSOHJNY-SECBINFHSA-N 0 3 210.252 1.928 10 10 BDCEHN NC[C@H]([NH3+])c1cccc(OC(F)(F)F)c1[O-] ZINC000072201332 343069761 /nfs/dbraw/zinc/06/97/61/343069761.db2.gz AYBFDSJFQZSTCS-LURJTMIESA-N 0 3 236.193 1.249 10 10 BDCEHN CCN(C)c1ccc(CN)c(F)c1F ZINC000233980199 343230120 /nfs/dbraw/zinc/23/01/20/343230120.db2.gz UVXRCVDKMNQFPJ-UHFFFAOYSA-N 0 3 200.232 1.880 10 10 BDCEHN C[C@H]([NH3+])Cc1ccc(O)c([O-])c1Cl ZINC000039096199 343382443 /nfs/dbraw/zinc/38/24/43/343382443.db2.gz BWORGDPGJKMRFF-YFKPBYRVSA-N 0 3 201.653 1.641 10 10 BDCEHN CCOc1cccc([C@H]([NH3+])CCO)c1[O-] ZINC000044232106 344987396 /nfs/dbraw/zinc/98/73/96/344987396.db2.gz GJVQDIPSUPYYEZ-SECBINFHSA-N 0 3 211.261 1.173 10 10 BDCEHN Cc1cc(Cl)cc([C@@H]([NH3+])CCO)c1[O-] ZINC000044233346 344988803 /nfs/dbraw/zinc/98/88/03/344988803.db2.gz IVMXBZOPGPBXSI-VIFPVBQESA-N 0 3 215.680 1.736 10 10 BDCEHN [NH3+][C@@H](Cn1cccn1)c1ccccc1[O-] ZINC000011848819 345031444 /nfs/dbraw/zinc/03/14/44/345031444.db2.gz KOAXYXWJDXQNJX-JTQLQIEISA-N 0 3 203.245 1.289 10 10 BDCEHN NC(=O)C[NH2+]Cc1c([O-])ccc2ccccc21 ZINC000022214046 181235612 /nfs/dbraw/zinc/23/56/12/181235612.db2.gz BUEODKYTRPHKRX-UHFFFAOYSA-N 0 3 230.267 1.120 10 10 BDCEHN CC(C)[C@H](NCc1ccc2c(c1)CCO2)C(N)=O ZINC000223956710 538594856 /nfs/dbraw/zinc/59/48/56/538594856.db2.gz NKNPTBUOQJEXCT-ZDUSSCGKSA-N 0 3 248.326 1.221 10 10 BDCEHN CC[NH2+]CCc1ccc(O)c([O-])c1Cl ZINC000029347153 170116958 /nfs/dbraw/zinc/11/69/58/170116958.db2.gz JLIPDGUALDIARD-UHFFFAOYSA-N 0 3 215.680 1.903 10 10 BDCEHN [O-]c1c(C[NH2+]C2CCCC2)ccc(O)c1O ZINC000083352603 183269507 /nfs/dbraw/zinc/26/95/07/183269507.db2.gz CKNVVCPWMDMXFC-UHFFFAOYSA-N 0 3 223.272 1.836 10 10 BDCEHN [O-]c1c(O)cccc1C[NH2+]CC1CCOCC1 ZINC000104204455 183289586 /nfs/dbraw/zinc/28/95/86/183289586.db2.gz QNCJYKJKBZRQFM-UHFFFAOYSA-N 0 3 237.299 1.614 10 10 BDCEHN [O-]c1ccccc1C[NH2+][C@@H]1CCC[C@@H]1O ZINC000125265648 183303714 /nfs/dbraw/zinc/30/37/14/183303714.db2.gz PYBCVWXVNMKILQ-PWSUYJOCSA-N 0 3 207.273 1.395 10 10 BDCEHN CCCN[C@@H](C(N)=O)c1ccc(N(C)C)cc1 ZINC000037946365 169273560 /nfs/dbraw/zinc/27/35/60/169273560.db2.gz UPNMYYPXEOBEOQ-GFCCVEGCSA-N 0 3 235.331 1.279 10 10 BDCEHN CCCN[C@@](C)(C(N)=O)c1ccc(N(C)C)cc1 ZINC000037902589 169283835 /nfs/dbraw/zinc/28/38/35/169283835.db2.gz KGYHKMJWMCFASA-CQSZACIVSA-N 0 3 249.358 1.453 10 10 BDCEHN CCCOc1ccc(N2CCNCC2)cc1 ZINC000019688458 132326162 /nfs/dbraw/zinc/32/61/62/132326162.db2.gz KYXWZZDYCRFDQX-UHFFFAOYSA-N 0 3 220.316 1.885 10 10 BDCEHN NCC[C@H]([NH3+])c1cccc(Br)c1[O-] ZINC000307174941 398005956 /nfs/dbraw/zinc/00/59/56/398005956.db2.gz RLBMBTSZIJWGBU-QMMMGPOBSA-N 0 3 245.120 1.503 10 10 BDCEHN CC(C)N[C@](C)(C(N)=O)c1ccc(N(C)C)cc1 ZINC000037902570 167141863 /nfs/dbraw/zinc/14/18/63/167141863.db2.gz KDXLOIVTSGSDCD-AWEZNQCLSA-N 0 3 249.358 1.451 10 10 BDCEHN CCOC(=O)CCNCc1ccc2c(c1)CCO2 ZINC000045688775 170209577 /nfs/dbraw/zinc/20/95/77/170209577.db2.gz QWJJFCSTCCKFMU-UHFFFAOYSA-N 0 3 249.310 1.664 10 10 BDCEHN CCc1cc(CNC[C@@H](C)O)ccc1OC ZINC000098124818 171759333 /nfs/dbraw/zinc/75/93/33/171759333.db2.gz LJLHQEANJJXIHW-SNVBAGLBSA-N 0 3 223.316 1.728 10 10 BDCEHN CNC(=O)[C@@H]1CCCN1CCc1ccc(N)cc1 ZINC000042391355 173298808 /nfs/dbraw/zinc/29/88/08/173298808.db2.gz FZRPBCZAVLFCCZ-ZDUSSCGKSA-N 0 3 247.342 1.022 10 10 BDCEHN COc1ccc(C[NH2+][C@@H]2CCN(C)C2)c([O-])c1 ZINC000042546158 175110244 /nfs/dbraw/zinc/11/02/44/175110244.db2.gz NDQAYGBMPHMRRX-LLVKDONJSA-N 0 3 236.315 1.195 10 10 BDCEHN C[C@@H](c1ccc(O)cc1[O-])N(C)[C@@H]1CC[NH2+]C1 ZINC000071309257 176017282 /nfs/dbraw/zinc/01/72/82/176017282.db2.gz PGOILTCWAWBYNP-VHSXEESVSA-N 0 3 236.315 1.453 10 10 BDCEHN C[C@@H]1C[N@H+](Cc2ccccc2[O-])C[C@H]1N(C)C ZINC000251684010 176308013 /nfs/dbraw/zinc/30/80/13/176308013.db2.gz HZCUALLXAQWEGJ-DGCLKSJQSA-N 0 3 234.343 1.774 10 10 BDCEHN C[C@@H]1C[N@@H+](Cc2ccccc2[O-])C[C@H]1N(C)C ZINC000251684010 176308014 /nfs/dbraw/zinc/30/80/14/176308014.db2.gz HZCUALLXAQWEGJ-DGCLKSJQSA-N 0 3 234.343 1.774 10 10 BDCEHN COc1ccc(N2CCN[C@H](C)C2)cc1OC ZINC000054348222 536705037 /nfs/dbraw/zinc/70/50/37/536705037.db2.gz CIRVNFPUGOAJDF-SNVBAGLBSA-N 0 3 236.315 1.502 10 10 BDCEHN CC[C@@H]([NH2+]C1CC(C(N)=O)C1)c1ccccc1[O-] ZINC000716732373 712571702 /nfs/dbraw/zinc/57/17/02/712571702.db2.gz RBUYHCYPMCUARF-RTYFJBAXSA-N 0 3 248.326 1.697 10 10 BDCEHN C[C@@H]([NH2+][C@@H](C)c1ccccc1[O-])[C@H](C)O ZINC000379957339 712636466 /nfs/dbraw/zinc/63/64/66/712636466.db2.gz VUILRLCLBRBOLM-UTLUCORTSA-N 0 3 209.289 1.812 10 10 BDCEHN COc1cc(F)cc([C@H]([NH3+])CF)c1[O-] ZINC000238352848 345027205 /nfs/dbraw/zinc/02/72/05/345027205.db2.gz HJCYOUCEEIWNLW-SSDOTTSWSA-N 0 3 203.188 1.509 10 10 BDCEHN [NH3+]Cc1c([O-])cccc1OC(F)(F)F ZINC000238624157 345094285 /nfs/dbraw/zinc/09/42/85/345094285.db2.gz XMWKDSPQQMZZMB-UHFFFAOYSA-N 0 3 207.151 1.750 10 10 BDCEHN Nc1ccc(N2CCN3CCCC[C@H]3C2)cc1 ZINC000249977155 362660629 /nfs/dbraw/zinc/66/06/29/362660629.db2.gz CXQBYWWEFMGQBR-AWEZNQCLSA-N 0 3 231.343 1.943 10 10 BDCEHN Cc1cccc(C[N@H+]2CC[C@@H](N(C)C)C2)c1[O-] ZINC000160235615 179078304 /nfs/dbraw/zinc/07/83/04/179078304.db2.gz WLDCADRONSLBQZ-CYBMUJFWSA-N 0 3 234.343 1.837 10 10 BDCEHN Cc1cccc(C[N@@H+]2CC[C@@H](N(C)C)C2)c1[O-] ZINC000160235615 179078305 /nfs/dbraw/zinc/07/83/05/179078305.db2.gz WLDCADRONSLBQZ-CYBMUJFWSA-N 0 3 234.343 1.837 10 10 BDCEHN NCC[C@H]([NH3+])c1ccc(F)c(F)c1[O-] ZINC000306777930 351013603 /nfs/dbraw/zinc/01/36/03/351013603.db2.gz NWVZNYKAIJPPQE-ZETCQYMHSA-N 0 3 202.204 1.019 10 10 BDCEHN N[C@@H](CC[NH3+])c1c([O-])cc(F)cc1F ZINC000306870391 351259424 /nfs/dbraw/zinc/25/94/24/351259424.db2.gz VHXRVZCJLNXQFV-ZETCQYMHSA-N 0 3 202.204 1.019 10 10 BDCEHN NCC[C@@H]([NH3+])c1cccc(Br)c1[O-] ZINC000306896984 351309798 /nfs/dbraw/zinc/30/97/98/351309798.db2.gz RLBMBTSZIJWGBU-MRVPVSSYSA-N 0 3 245.120 1.503 10 10 BDCEHN CN(C)c1ccc(OC2CC2)c(CN)c1 ZINC000095737923 188146281 /nfs/dbraw/zinc/14/62/81/188146281.db2.gz MZYHXRHEHBHPSR-UHFFFAOYSA-N 0 3 206.289 1.753 10 10 BDCEHN Oc1cccc(CCN2CCCC2)c1O ZINC000039096587 183287416 /nfs/dbraw/zinc/28/74/16/183287416.db2.gz VMGNMKIGYKIPEH-UHFFFAOYSA-N 0 3 207.273 1.736 10 10 BDCEHN [O-]c1cccc(O)c1C[NH2+]Cc1ccco1 ZINC000039098167 183292750 /nfs/dbraw/zinc/29/27/50/183292750.db2.gz ROKIVUAAYVGJLK-UHFFFAOYSA-N 0 3 219.240 1.981 10 10 BDCEHN [O-]c1ccccc1C[NH2+]C[C@@H]1CCC[C@@H]1O ZINC000084228019 183303085 /nfs/dbraw/zinc/30/30/85/183303085.db2.gz LOJOXOOXHQVLSA-AAEUAGOBSA-N 0 3 221.300 1.643 10 10 BDCEHN [O-]c1ccccc1C[NH2+]CCc1c[nH]cn1 ZINC000083142086 183303255 /nfs/dbraw/zinc/30/32/55/183303255.db2.gz OWMCODAXNFNLCU-UHFFFAOYSA-N 0 3 217.272 1.448 10 10 BDCEHN COc1c(C)cc(N2CCNCC2)cc1C ZINC000083017490 384738749 /nfs/dbraw/zinc/73/87/49/384738749.db2.gz JSIIEYLFGCICKJ-UHFFFAOYSA-N 0 3 220.316 1.722 10 10 BDCEHN CC[C@H](C)N(CC(N)=O)Cc1ccc(N)cc1 ZINC000035366670 171312412 /nfs/dbraw/zinc/31/24/12/171312412.db2.gz WRCNYEPJDMBAGL-JTQLQIEISA-N 0 3 235.331 1.355 10 10 BDCEHN CN1CCN(CCCc2ccc(N)cc2)CC1 ZINC000020192411 173079309 /nfs/dbraw/zinc/07/93/09/173079309.db2.gz ODAUXPXRRGNFLE-UHFFFAOYSA-N 0 3 233.359 1.449 10 10 BDCEHN CN1CCN(c2ccc3c(c2)CCN3)CC1 ZINC000032013210 173094366 /nfs/dbraw/zinc/09/43/66/173094366.db2.gz YGUAMVHSGHLQOQ-UHFFFAOYSA-N 0 3 217.316 1.406 10 10 BDCEHN CN1CCc2c3c(c(O)c(O)c2C1)CCC3 ZINC000033826960 173169699 /nfs/dbraw/zinc/16/96/99/173169699.db2.gz LINRRADDWJYPHU-UHFFFAOYSA-N 0 3 219.284 1.574 10 10 BDCEHN COc1ccc([C@H](C)[NH2+]Cc2cn[nH]c2)c([O-])c1 ZINC000038005982 175189668 /nfs/dbraw/zinc/18/96/68/175189668.db2.gz PDYSCCVIYCRHDA-VIFPVBQESA-N 0 3 247.298 1.975 10 10 BDCEHN COc1cccc(C[NH2+][C@@H]2C[C@@H]2C)c1[O-] ZINC000052270974 175266938 /nfs/dbraw/zinc/26/69/38/175266938.db2.gz VRSBVXPNEHHLTK-WCBMZHEXSA-N 0 3 207.273 1.899 10 10 BDCEHN C[C@@H]([NH2+]C[C@H]1CCCO1)c1ccc(O)cc1[O-] ZINC000019963602 175893729 /nfs/dbraw/zinc/89/37/29/175893729.db2.gz AEXIEWAHMGBJOF-MWLCHTKSSA-N 0 3 237.299 1.927 10 10 BDCEHN C[C@@H]1CO[C@@H](C)CN1CCc1ccc(N)cc1 ZINC000035782485 177253772 /nfs/dbraw/zinc/25/37/72/177253772.db2.gz DLSGHUXQEKEXIJ-NEPJUHHUSA-N 0 3 234.343 1.921 10 10 BDCEHN C[C@H]1CN(Cc2cc(N)ccc2O)C[C@H](C)O1 ZINC000037272117 177260163 /nfs/dbraw/zinc/26/01/63/177260163.db2.gz UEKDYCSYWMCJMV-UWVGGRQHSA-N 0 3 236.315 1.584 10 10 BDCEHN C[C@H]1C[N@H+](Cc2ccccc2[O-])C[C@@H]1N(C)C ZINC000131463292 177266738 /nfs/dbraw/zinc/26/67/38/177266738.db2.gz HZCUALLXAQWEGJ-AAEUAGOBSA-N 0 3 234.343 1.774 10 10 BDCEHN C[C@H]1C[N@@H+](Cc2ccccc2[O-])C[C@@H]1N(C)C ZINC000131463292 177266740 /nfs/dbraw/zinc/26/67/40/177266740.db2.gz HZCUALLXAQWEGJ-AAEUAGOBSA-N 0 3 234.343 1.774 10 10 BDCEHN [O-]c1ccc(F)cc1C[NH2+][C@@H]1CCC[C@@H](O)C1 ZINC000226619377 640780333 /nfs/dbraw/zinc/78/03/33/640780333.db2.gz SGHLCBLQFSINNC-VXGBXAGGSA-N 0 3 239.290 1.924 10 10 BDCEHN CC(C)[C@@H](NCc1ccc2c(c1)CCO2)C(N)=O ZINC000223956664 538593886 /nfs/dbraw/zinc/59/38/86/538593886.db2.gz NKNPTBUOQJEXCT-CYBMUJFWSA-N 0 3 248.326 1.221 10 10 BDCEHN [O-]c1ccccc1C[NH2+][C@H]1CCC[C@H](O)C1 ZINC000037165067 183303559 /nfs/dbraw/zinc/30/35/59/183303559.db2.gz CLVFNBRIOCWJEX-RYUDHWBXSA-N 0 3 221.300 1.785 10 10 BDCEHN Cc1ccc([O-])c(C[NH2+]C(C)(C)CO)c1 ZINC000070955059 384144104 /nfs/dbraw/zinc/14/41/04/384144104.db2.gz GTPLJZZRJZBZOH-UHFFFAOYSA-N 0 3 209.289 1.561 10 10 BDCEHN CN(C)CC1=C(N)CC(C)(C)CC1=S ZINC000100084985 384616882 /nfs/dbraw/zinc/61/68/82/384616882.db2.gz LAMGFXGXQNPBLV-UHFFFAOYSA-N 0 3 212.362 1.951 10 10 BDCEHN [NH3+][C@H](CC(F)F)c1ccc(O)c(O)c1[O-] ZINC000575437798 387110555 /nfs/dbraw/zinc/11/05/55/387110555.db2.gz UWZJCMFXHOJQLI-RXMQYKEDSA-N 0 3 219.187 1.458 10 10 BDCEHN CCN[C@](C)(C(N)=O)c1ccc(N(C)C)cc1 ZINC000037902576 170170448 /nfs/dbraw/zinc/17/04/48/170170448.db2.gz KARQXNMNECILKZ-ZDUSSCGKSA-N 0 3 235.331 1.063 10 10 BDCEHN CN1CC[C@@H](NC(=O)CCc2ccc(N)cc2)C1 ZINC000042543642 173122443 /nfs/dbraw/zinc/12/24/43/173122443.db2.gz HENCZMSKNKXBFE-CYBMUJFWSA-N 0 3 247.342 1.022 10 10 BDCEHN CNC(=O)C[NH2+][C@@H](C)c1ccc(C)cc1[O-] ZINC000037224710 173277707 /nfs/dbraw/zinc/27/77/07/173277707.db2.gz SANVYRJLAVKRPE-VIFPVBQESA-N 0 3 222.288 1.097 10 10 BDCEHN COc1ccc([O-])c(C[NH2+][C@H]2C[C@@H]2C)c1 ZINC000052272078 175159399 /nfs/dbraw/zinc/15/93/99/175159399.db2.gz CUMXAZUIDZPTNJ-KWQFWETISA-N 0 3 207.273 1.899 10 10 BDCEHN CCOc1ccc(N2CCNCC2)cc1C ZINC000063063270 535735111 /nfs/dbraw/zinc/73/51/11/535735111.db2.gz VRTCNDJTBCJJMD-UHFFFAOYSA-N 0 3 220.316 1.803 10 10 BDCEHN C[C@@H](O)[C@@H](C)[NH2+][C@@H](C)c1ccccc1[O-] ZINC000379957327 712636427 /nfs/dbraw/zinc/63/64/27/712636427.db2.gz VUILRLCLBRBOLM-KXUCPTDWSA-N 0 3 209.289 1.812 10 10 BDCEHN Cn1ccnc1[C@H](N)c1ccccc1O ZINC000011848566 345030054 /nfs/dbraw/zinc/03/00/54/345030054.db2.gz YPIGIHDAVWKTJB-SNVBAGLBSA-N 0 3 203.245 1.174 10 10 BDCEHN CC1(C)C[C@@H](N)c2ccc(O)c(O)c2O1 ZINC000011848988 345034277 /nfs/dbraw/zinc/03/42/77/345034277.db2.gz IXWFEVDAOJGEPO-SSDOTTSWSA-N 0 3 209.245 1.659 10 10 BDCEHN [O-]c1c(O)cccc1C[NH2+]C[C@H]1CCOC1 ZINC000041049439 183290779 /nfs/dbraw/zinc/29/07/79/183290779.db2.gz OUVBJXLKGIVMMJ-SECBINFHSA-N 0 3 223.272 1.224 10 10 BDCEHN [O-]c1c(O)cccc1C[NH2+]C[C@@H]1CCCO1 ZINC000041049392 183291800 /nfs/dbraw/zinc/29/18/00/183291800.db2.gz MVHYKRDWIXADKK-JTQLQIEISA-N 0 3 223.272 1.366 10 10 BDCEHN [NH3+][C@H](CC(F)F)c1c([O-])cc(O)cc1O ZINC000575436790 387104716 /nfs/dbraw/zinc/10/47/16/387104716.db2.gz ICFDYRQGOCXQKL-RXMQYKEDSA-N 0 3 219.187 1.458 10 10 BDCEHN CN1CCc2cc(CN[C@H]3CCOC3)ccc21 ZINC000076679388 173170453 /nfs/dbraw/zinc/17/04/53/173170453.db2.gz UNDATSWSONTFDL-ZDUSSCGKSA-N 0 3 232.327 1.557 10 10 BDCEHN COc1ccc([O-])c(C[NH2+][C@@H]2C[C@@H]2C)c1 ZINC000052272081 175158976 /nfs/dbraw/zinc/15/89/76/175158976.db2.gz CUMXAZUIDZPTNJ-GZMMTYOYSA-N 0 3 207.273 1.899 10 10 BDCEHN [NH3+]C[C@H]1CCCCN1Cc1cc(F)ccc1[O-] ZINC000219759847 592240045 /nfs/dbraw/zinc/24/00/45/592240045.db2.gz BOMVADLHBIPBEI-GFCCVEGCSA-N 0 3 238.306 1.845 10 10 BDCEHN [O-]c1ccc(F)cc1C[NH2+][C@H]1CCC[C@@H](O)C1 ZINC000226619381 640779879 /nfs/dbraw/zinc/77/98/79/640779879.db2.gz SGHLCBLQFSINNC-NWDGAFQWSA-N 0 3 239.290 1.924 10 10 BDCEHN Cc1ccc([C@H](C)[NH2+]C2CC(C(N)=O)C2)c([O-])c1 ZINC000716731361 712571480 /nfs/dbraw/zinc/57/14/80/712571480.db2.gz MBNFLZPEEPBSGG-WHXUTIOJSA-N 0 3 248.326 1.615 10 10 BDCEHN Cc1cc([O-])c([C@@H]([NH3+])CN)cc1Cl ZINC000072200588 178197245 /nfs/dbraw/zinc/19/72/45/178197245.db2.gz ZLFGTUPWPWHSIM-QMMMGPOBSA-N 0 3 200.669 1.313 10 10 BDCEHN Cn1ccnc1[C@@H](N)c1ccccc1O ZINC000011848565 345030150 /nfs/dbraw/zinc/03/01/50/345030150.db2.gz YPIGIHDAVWKTJB-JTQLQIEISA-N 0 3 203.245 1.174 10 10 BDCEHN Cc1cccc(C[NH2+][C@H]2CCO[C@@H]2C)c1[O-] ZINC000162872988 179100936 /nfs/dbraw/zinc/10/09/36/179100936.db2.gz GUUKFYUVYXIQMV-PWSUYJOCSA-N 0 3 221.300 1.968 10 10 BDCEHN N[C@H](CC[NH3+])c1c([O-])c(F)ccc1Cl ZINC000307404790 352579840 /nfs/dbraw/zinc/57/98/40/352579840.db2.gz FPZAJCSPJQLLSS-SSDOTTSWSA-N 0 3 218.659 1.533 10 10 BDCEHN NCC[C@@H]([NH3+])c1c([O-])c(F)ccc1Cl ZINC000307404790 352579844 /nfs/dbraw/zinc/57/98/44/352579844.db2.gz FPZAJCSPJQLLSS-SSDOTTSWSA-N 0 3 218.659 1.533 10 10 BDCEHN CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)C=[N+]=[N-] ZINC000095629996 188146631 /nfs/dbraw/zinc/14/66/31/188146631.db2.gz RYELWZGUASQTCN-MRVPVSSYSA-N 0 3 240.283 1.265 10 10 BDCEHN [O-]c1cc(O)ccc1C[NH2+]C1CCC(O)CC1 ZINC000019918607 183269765 /nfs/dbraw/zinc/26/97/65/183269765.db2.gz CKDRSTPCDGXQTE-UHFFFAOYSA-N 0 3 237.299 1.491 10 10 BDCEHN Oc1ccccc1CNC1=NCCS1 ZINC000083345492 183301324 /nfs/dbraw/zinc/30/13/24/183301324.db2.gz CAKDMGCHZFAAEC-UHFFFAOYSA-N 0 3 208.286 1.585 10 10 BDCEHN [O-]c1ccccc1C[NH2+][C@H]1CCC[C@H]1O ZINC000125266347 183303913 /nfs/dbraw/zinc/30/39/13/183303913.db2.gz PYBCVWXVNMKILQ-CMPLNLGQSA-N 0 3 207.273 1.395 10 10 BDCEHN c1cc(N2CCNCC2)cc2c1OCC2 ZINC000082928302 384726095 /nfs/dbraw/zinc/72/60/95/384726095.db2.gz DVVCESKEEKGQDK-UHFFFAOYSA-N 0 3 204.273 1.031 10 10 BDCEHN C[C@H]1OCC[C@@H]1[NH2+]Cc1cc(F)ccc1[O-] ZINC000226618015 386343366 /nfs/dbraw/zinc/34/33/66/386343366.db2.gz VPVKKDVLHPLKRL-KCJUWKMLSA-N 0 3 225.263 1.798 10 10 BDCEHN COc1cc([O-])c([C@H]([NH3+])CCF)c(OC)c1 ZINC000575438413 387129979 /nfs/dbraw/zinc/12/99/79/387129979.db2.gz IUGQWQVYVISVAA-MRVPVSSYSA-N 0 3 229.251 1.769 10 10 BDCEHN FC1(F)Oc2ccc(N3CCNCC3)cc2O1 ZINC000037635595 132344966 /nfs/dbraw/zinc/34/49/66/132344966.db2.gz JBZLZXRFWMKTFR-UHFFFAOYSA-N 0 3 242.225 1.418 10 10 BDCEHN CNC(=O)[C@H]1CCCN1CCc1ccc(N)cc1 ZINC000042391359 173306978 /nfs/dbraw/zinc/30/69/78/173306978.db2.gz FZRPBCZAVLFCCZ-CYBMUJFWSA-N 0 3 247.342 1.022 10 10 BDCEHN C[NH2+]CCc1ccc(O)c([O-])c1Cl ZINC000029393375 173359737 /nfs/dbraw/zinc/35/97/37/173359737.db2.gz HVWATAWSUNCTGP-UHFFFAOYSA-N 0 3 201.653 1.513 10 10 BDCEHN C[C@@H](c1ccccc1O)N(C)C(=O)CNC1CC1 ZINC000037826555 176025529 /nfs/dbraw/zinc/02/55/29/176025529.db2.gz HKFMETMLPCCSRZ-JTQLQIEISA-N 0 3 248.326 1.664 10 10 BDCEHN NC[C@H]([NH3+])c1cc(C(F)(F)F)ccc1[O-] ZINC000072200994 343069414 /nfs/dbraw/zinc/06/94/14/343069414.db2.gz QZERGLMIQNZNKG-ZETCQYMHSA-N 0 3 220.194 1.370 10 10 BDCEHN COc1ccc2c(c1)[C@]1(C[C@@H]1N)CN2C ZINC000725247332 538011099 /nfs/dbraw/zinc/01/10/99/538011099.db2.gz MJHCQYDMFBDXME-RYUDHWBXSA-N 0 3 204.273 1.114 10 10 BDCEHN Cc1nccn1C[C@H](N)c1ccc(O)c(O)c1 ZINC000011848622 180267873 /nfs/dbraw/zinc/26/78/73/180267873.db2.gz SBPVQEKBLHPLJY-JTQLQIEISA-N 0 3 233.271 1.303 10 10 BDCEHN N[C@H](CC[NH3+])c1c([O-])cc(F)cc1F ZINC000306870390 353042627 /nfs/dbraw/zinc/04/26/27/353042627.db2.gz VHXRVZCJLNXQFV-SSDOTTSWSA-N 0 3 202.204 1.019 10 10 BDCEHN CC1(C)C[C@H]1[NH2+]Cc1cccc(O)c1[O-] ZINC000045118031 188152159 /nfs/dbraw/zinc/15/21/59/188152159.db2.gz RSUNWIMWKBUMEK-SNVBAGLBSA-N 0 3 207.273 1.986 10 10 BDCEHN c1cc(N2CCOCC2)cc2c1CNC2 ZINC000113592060 370438739 /nfs/dbraw/zinc/43/87/39/370438739.db2.gz YDQNBBMAXWCRFN-UHFFFAOYSA-N 0 3 204.273 1.126 10 10 BDCEHN [O-]c1cc(O)ccc1C[NH2+]C1(CO)CCCC1 ZINC000053044664 183037996 /nfs/dbraw/zinc/03/79/96/183037996.db2.gz AMILCNKFNYUMJC-UHFFFAOYSA-N 0 3 237.299 1.493 10 10 BDCEHN CCCN[C@](C)(C(N)=O)c1ccc(N(C)C)cc1 ZINC000037902588 169293342 /nfs/dbraw/zinc/29/33/42/169293342.db2.gz KGYHKMJWMCFASA-AWEZNQCLSA-N 0 3 249.358 1.453 10 10 BDCEHN COc1cc(F)c(N2CCNCC2)c(F)c1 ZINC000087493443 383846975 /nfs/dbraw/zinc/84/69/75/383846975.db2.gz MASUSJBXXWCKAQ-UHFFFAOYSA-N 0 3 228.242 1.383 10 10 BDCEHN [NH3+]Cc1ccc(OC(F)(F)F)cc1[O-] ZINC000087493595 383848324 /nfs/dbraw/zinc/84/83/24/383848324.db2.gz RREGSBDURYNDCT-UHFFFAOYSA-N 0 3 207.151 1.750 10 10 BDCEHN [NH3+][C@H](CO)c1c([O-])ccc2ccccc21 ZINC000072197945 384812070 /nfs/dbraw/zinc/81/20/70/384812070.db2.gz SCCQMKSVLGCKOO-SNVBAGLBSA-N 0 3 203.241 1.538 10 10 BDCEHN C[C@H]([NH2+]CC1CC(O)C1)c1ccccc1[O-] ZINC000084445901 384870654 /nfs/dbraw/zinc/87/06/54/384870654.db2.gz DDHSKTPLTPNWFL-WHXUTIOJSA-N 0 3 221.300 1.814 10 10 BDCEHN C[C@@H]1OCC[C@@H]1[NH2+]Cc1ccccc1[O-] ZINC000120830444 385433009 /nfs/dbraw/zinc/43/30/09/385433009.db2.gz VEKKZVDOIXVHDV-ONGXEEELSA-N 0 3 207.273 1.659 10 10 BDCEHN CC[C@H](NC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-] ZINC000575332519 386681939 /nfs/dbraw/zinc/68/19/39/386681939.db2.gz KJZUMTMJFLYEMF-ZETCQYMHSA-O 0 3 228.272 1.169 10 10 BDCEHN CCOC(=O)C[C@H]([NH3+])c1ccc(O)cc1[O-] ZINC000575440197 387127249 /nfs/dbraw/zinc/12/72/49/387127249.db2.gz NRVTUBUCTRYDHC-VIFPVBQESA-N 0 3 225.244 1.051 10 10 BDCEHN c1cc2c(cc1N1CCNCC1)CCCO2 ZINC000034569884 132336720 /nfs/dbraw/zinc/33/67/20/132336720.db2.gz WVLFSMOGFARRCQ-UHFFFAOYSA-N 0 3 218.300 1.421 10 10 BDCEHN CNC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccc(C)cc1[O-] ZINC000042560948 173295445 /nfs/dbraw/zinc/29/54/45/173295445.db2.gz FYXAICNZIWGREL-VHSXEESVSA-N 0 3 236.315 1.486 10 10 BDCEHN COCC[NH2+]Cc1ccc(OC)cc1[O-] ZINC000040905601 174335646 /nfs/dbraw/zinc/33/56/46/174335646.db2.gz VSRDPJXPZCNEKJ-UHFFFAOYSA-N 0 3 211.261 1.137 10 10 BDCEHN COc1ccc(N2CCNC[C@H]2C)c(OC)c1 ZINC000041271019 536705298 /nfs/dbraw/zinc/70/52/98/536705298.db2.gz PWXDVYWIGKQAQA-SNVBAGLBSA-N 0 3 236.315 1.502 10 10 BDCEHN COc1ccc(CN[C@@H]2CCCNC2=O)cc1C ZINC000050395298 643697413 /nfs/dbraw/zinc/69/74/13/643697413.db2.gz HUOOJYOIJNFDCQ-GFCCVEGCSA-N 0 3 248.326 1.372 10 10 BDCEHN C[C@H]([NH2+]C[C@@H]1CC(=O)N(C)C1)c1ccccc1[O-] ZINC000723570310 711518174 /nfs/dbraw/zinc/51/81/74/711518174.db2.gz FAOAYSMNDHDJHH-QWRGUYRKSA-N 0 3 248.326 1.521 10 10 BDCEHN Cc1cc([O-])c([C@H]([NH3+])CN)c(C)c1Cl ZINC000072200879 178197540 /nfs/dbraw/zinc/19/75/40/178197540.db2.gz OBIKJBBCDJUYQP-SSDOTTSWSA-N 0 3 214.696 1.621 10 10 BDCEHN COc1ccc(N2CCN[C@H](C)C2)c(OC)c1 ZINC000055232336 536705438 /nfs/dbraw/zinc/70/54/38/536705438.db2.gz KZDXFFBBPZJKOO-SNVBAGLBSA-N 0 3 236.315 1.502 10 10 BDCEHN NC[C@@H]([NH3+])c1cc(OC(F)(F)F)ccc1[O-] ZINC000072201329 343069817 /nfs/dbraw/zinc/06/98/17/343069817.db2.gz KYMLBNMKNJWQTN-SSDOTTSWSA-N 0 3 236.193 1.249 10 10 BDCEHN N[C@H](CC[NH3+])c1c(F)ccc(F)c1[O-] ZINC000306669971 362032525 /nfs/dbraw/zinc/03/25/25/362032525.db2.gz BXRZVOCCCSBSEO-SSDOTTSWSA-N 0 3 202.204 1.019 10 10 BDCEHN Nc1ccc(N2CCN3CCCC[C@@H]3C2)cc1 ZINC000059996660 343715280 /nfs/dbraw/zinc/71/52/80/343715280.db2.gz CXQBYWWEFMGQBR-CQSZACIVSA-N 0 3 231.343 1.943 10 10 BDCEHN [NH3+][C@@H](Cn1ccnc1)c1ccccc1[O-] ZINC000011848851 345031469 /nfs/dbraw/zinc/03/14/69/345031469.db2.gz LXDVDJUFXHBMEM-JTQLQIEISA-N 0 3 203.245 1.289 10 10 BDCEHN [O-]c1cccc2c1[C@@H]([NH2+]CC1CC(O)C1)CC2 ZINC000380213107 347145284 /nfs/dbraw/zinc/14/52/84/347145284.db2.gz IMZKOUDRTPHHKO-NHNAUAITSA-N 0 3 233.311 1.740 10 10 BDCEHN CO[C@H]1CCOc2ccc(N3CCNCC3)cc21 ZINC000167809790 347184302 /nfs/dbraw/zinc/18/43/02/347184302.db2.gz GTVPJNXQMCHYAB-ZDUSSCGKSA-N 0 3 248.326 1.566 10 10 BDCEHN N[C@@H](CC[NH3+])c1c([O-])c(F)ccc1Cl ZINC000306716080 350875067 /nfs/dbraw/zinc/87/50/67/350875067.db2.gz FPZAJCSPJQLLSS-ZETCQYMHSA-N 0 3 218.659 1.533 10 10 BDCEHN NCC[C@H]([NH3+])c1c([O-])c(F)ccc1Cl ZINC000306716080 350875069 /nfs/dbraw/zinc/87/50/69/350875069.db2.gz FPZAJCSPJQLLSS-ZETCQYMHSA-N 0 3 218.659 1.533 10 10 BDCEHN CCCN(C)[C@H](C)C(=O)Nc1ccc(N)cc1 ZINC000037097826 169086534 /nfs/dbraw/zinc/08/65/34/169086534.db2.gz BOFAJESKIDPZPA-SNVBAGLBSA-N 0 3 235.331 1.938 10 10 BDCEHN [O-]c1ccc(F)cc1C[NH2+]C[C@H]1CCC[C@H]1O ZINC000226612943 183275629 /nfs/dbraw/zinc/27/56/29/183275629.db2.gz JEZSBSUPELOPSQ-BXKDBHETSA-N 0 3 239.290 1.782 10 10 BDCEHN [NH3+][C@@H](CO)c1cc(C(F)(F)F)ccc1[O-] ZINC000072198398 384815526 /nfs/dbraw/zinc/81/55/26/384815526.db2.gz SIBBISQLNPCWEK-ZETCQYMHSA-N 0 3 221.178 1.403 10 10 BDCEHN Cc1cc(Br)cc([C@H]([NH3+])CO)c1[O-] ZINC000072199012 384815745 /nfs/dbraw/zinc/81/57/45/384815745.db2.gz LZOZXZTZZNGXBD-MRVPVSSYSA-N 0 3 246.104 1.455 10 10 BDCEHN NC[C@H]([NH3+])c1cc(Br)ccc1[O-] ZINC000072201254 385333874 /nfs/dbraw/zinc/33/38/74/385333874.db2.gz QINNUTRHTCDMQB-ZETCQYMHSA-N 0 3 231.093 1.113 10 10 BDCEHN CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-] ZINC000575409290 388473314 /nfs/dbraw/zinc/47/33/14/388473314.db2.gz WMTUFVUYCWSPNO-VIFPVBQESA-O 0 3 242.299 1.415 10 10 BDCEHN CC(C)N[C@@](C)(C(N)=O)c1ccc(N(C)C)cc1 ZINC000037902571 167136458 /nfs/dbraw/zinc/13/64/58/167136458.db2.gz KDXLOIVTSGSDCD-CQSZACIVSA-N 0 3 249.358 1.451 10 10 BDCEHN CCNC(=O)C[NH2+][C@H](CC)c1ccccc1[O-] ZINC000036780345 170065437 /nfs/dbraw/zinc/06/54/37/170065437.db2.gz PUIVZJBNFGXVMA-LLVKDONJSA-N 0 3 236.315 1.569 10 10 BDCEHN CCOCCC[NH2+]Cc1ccc(OC)cc1[O-] ZINC000040905824 170381326 /nfs/dbraw/zinc/38/13/26/170381326.db2.gz FBTOREXSUPELHN-UHFFFAOYSA-N 0 3 239.315 1.917 10 10 BDCEHN CN1CCC[C@H](c2ccc(O)c(O)c2)C1 ZINC000033829001 173048640 /nfs/dbraw/zinc/04/86/40/173048640.db2.gz UWXIEGJSOHTCPF-JTQLQIEISA-N 0 3 207.273 1.907 10 10 BDCEHN COc1ccc(CN[C@H]2CCC(=O)NC2)cc1C ZINC000104351211 175111148 /nfs/dbraw/zinc/11/11/48/175111148.db2.gz BMIBMNPKNYTBKN-LBPRGKRZSA-N 0 3 248.326 1.372 10 10 BDCEHN COc1cccc(C[NH2+][C@@H]2C[C@H]2C)c1[O-] ZINC000052270971 175267027 /nfs/dbraw/zinc/26/70/27/175267027.db2.gz VRSBVXPNEHHLTK-PSASIEDQSA-N 0 3 207.273 1.899 10 10 BDCEHN C[C@@H]1CCCN1CC(=O)N(C)c1ccc(N)cc1 ZINC000037909981 176108738 /nfs/dbraw/zinc/10/87/38/176108738.db2.gz CNNIIYBQVBDNMD-LLVKDONJSA-N 0 3 247.342 1.716 10 10 BDCEHN C[C@@H]1CNC[C@H](c2ccc(O)c(O)c2)O1 ZINC000033639346 176329708 /nfs/dbraw/zinc/32/97/08/176329708.db2.gz HEISVMTVCWTFNN-RDDDGLTNSA-N 0 3 209.245 1.147 10 10 BDCEHN C[C@H](c1ccc(O)cc1[O-])N1CC[NH2+]CC1 ZINC000038086705 177035441 /nfs/dbraw/zinc/03/54/41/177035441.db2.gz RQTIMHCLTZYXDX-SECBINFHSA-N 0 3 222.288 1.064 10 10 BDCEHN C[C@H](c1ccc(O)cc1[O-])N(C)[C@@H]1CC[NH2+]C1 ZINC000071309259 177035648 /nfs/dbraw/zinc/03/56/48/177035648.db2.gz PGOILTCWAWBYNP-NXEZZACHSA-N 0 3 236.315 1.453 10 10 BDCEHN C[C@H]1CNC[C@@H](c2ccc(O)c(O)c2)O1 ZINC000033639349 177286030 /nfs/dbraw/zinc/28/60/30/177286030.db2.gz HEISVMTVCWTFNN-CPCISQLKSA-N 0 3 209.245 1.147 10 10 BDCEHN COc1cc(C)c(N2CCNCC2)cc1C ZINC000071522638 536579825 /nfs/dbraw/zinc/57/98/25/536579825.db2.gz RIGTXUSPYOKGIB-UHFFFAOYSA-N 0 3 220.316 1.722 10 10 BDCEHN COc1ccc(N2CCNCC2)c2occc21 ZINC000013741473 536704108 /nfs/dbraw/zinc/70/41/08/536704108.db2.gz RXAVZKRLJGNHLV-UHFFFAOYSA-N 0 3 232.283 1.851 10 10 BDCEHN CC[C@@H]([NH3+])c1cc(CCOC)ccc1[O-] ZINC000238272592 641199502 /nfs/dbraw/zinc/19/95/02/641199502.db2.gz UMXNOAJVFQHBTR-LLVKDONJSA-N 0 3 209.289 1.991 10 10 BDCEHN Cc1cc([O-])c([C@@H]([NH3+])CN)c(C)c1Cl ZINC000072200880 178197701 /nfs/dbraw/zinc/19/77/01/178197701.db2.gz OBIKJBBCDJUYQP-ZETCQYMHSA-N 0 3 214.696 1.621 10 10 BDCEHN Cc1cccc(C[NH2+]CCN(C)C)c1[O-] ZINC000083345523 179091721 /nfs/dbraw/zinc/09/17/21/179091721.db2.gz NGNVWGDLRQZFNR-UHFFFAOYSA-N 0 3 208.305 1.352 10 10 BDCEHN Nc1ccc(N2CCN(C3CCC3)CC2)cc1 ZINC000115107379 355983532 /nfs/dbraw/zinc/98/35/32/355983532.db2.gz KBFWMFUNFCMWND-UHFFFAOYSA-N 0 3 231.343 1.943 10 10 BDCEHN NCC[C@H]([NH3+])c1cc(F)cc(Cl)c1[O-] ZINC000306608830 360568220 /nfs/dbraw/zinc/56/82/20/360568220.db2.gz JPCOHOQYQRHVSD-QMMMGPOBSA-N 0 3 218.659 1.533 10 10 BDCEHN N[C@@H](CC[NH3+])c1cc(F)cc(Cl)c1[O-] ZINC000306608830 360568224 /nfs/dbraw/zinc/56/82/24/360568224.db2.gz JPCOHOQYQRHVSD-QMMMGPOBSA-N 0 3 218.659 1.533 10 10 BDCEHN c1csc(SC[C@@H]2CNCCO2)n1 ZINC000070649843 361696108 /nfs/dbraw/zinc/69/61/08/361696108.db2.gz LXNNXEHCULWMLV-ZETCQYMHSA-N 0 3 216.331 1.224 10 10 BDCEHN CCCNC(=O)C[NH2+]Cc1ccccc1[O-] ZINC000036780852 169227405 /nfs/dbraw/zinc/22/74/05/169227405.db2.gz NRTCJNOEVJORKI-UHFFFAOYSA-N 0 3 222.288 1.008 10 10 BDCEHN COc1c(F)cc(N2CCNCC2)cc1F ZINC000087493659 383847526 /nfs/dbraw/zinc/84/75/26/383847526.db2.gz YELLYPZWVJIJFO-UHFFFAOYSA-N 0 3 228.242 1.383 10 10 BDCEHN Cc1cc(Br)cc([C@@H]([NH3+])CO)c1[O-] ZINC000072199013 384815638 /nfs/dbraw/zinc/81/56/38/384815638.db2.gz LZOZXZTZZNGXBD-QMMMGPOBSA-N 0 3 246.104 1.455 10 10 BDCEHN CN(C)[C@@H]1CC[N@H+](Cc2cccc(F)c2[O-])C1 ZINC000160235192 387071613 /nfs/dbraw/zinc/07/16/13/387071613.db2.gz KTYFXCKOGUAVIH-LLVKDONJSA-N 0 3 238.306 1.667 10 10 BDCEHN CN(C)[C@@H]1CC[N@@H+](Cc2cccc(F)c2[O-])C1 ZINC000160235192 387071616 /nfs/dbraw/zinc/07/16/16/387071616.db2.gz KTYFXCKOGUAVIH-LLVKDONJSA-N 0 3 238.306 1.667 10 10 BDCEHN c1coc(-c2ccc(N3CCNCC3)cc2)n1 ZINC000082541642 132310377 /nfs/dbraw/zinc/31/03/77/132310377.db2.gz SRVNVWFWJAOCKP-UHFFFAOYSA-N 0 3 229.283 1.751 10 10 BDCEHN COc1ccc([O-])c(C[NH2+]CC2CC(O)C2)c1 ZINC000091425312 322929937 /nfs/dbraw/zinc/92/99/37/322929937.db2.gz KWTYWTUJEDYGGG-UHFFFAOYSA-N 0 3 237.299 1.261 10 10 BDCEHN COc1ccc(CN2CC[NH2+][C@H](C)C2)c([O-])c1 ZINC000083363730 175101361 /nfs/dbraw/zinc/10/13/61/175101361.db2.gz PHFGLYIOKFTUBX-SNVBAGLBSA-N 0 3 236.315 1.195 10 10 BDCEHN COc1ccc(C[NH2+]CCN(C)C)c([O-])c1 ZINC000040905569 175106531 /nfs/dbraw/zinc/10/65/31/175106531.db2.gz MNMUMTXWZDNASN-UHFFFAOYSA-N 0 3 224.304 1.052 10 10 BDCEHN C[C@@H]1CN(CCc2ccc(N)cc2)C[C@H](C)O1 ZINC000020071830 177254389 /nfs/dbraw/zinc/25/43/89/177254389.db2.gz MVOJGFBTRPXOFC-TXEJJXNPSA-N 0 3 234.343 1.921 10 10 BDCEHN CCOc1ccc(N2CCNCC2)cc1F ZINC000071531675 535735278 /nfs/dbraw/zinc/73/52/78/535735278.db2.gz UPMRMWDEXRQOHM-UHFFFAOYSA-N 0 3 224.279 1.634 10 10 BDCEHN COc1ccc(N2CCNCC2)cc1Cl ZINC000007275957 536705625 /nfs/dbraw/zinc/70/56/25/536705625.db2.gz BZGRBQVSAKNXLC-UHFFFAOYSA-N 0 3 226.707 1.758 10 10 BDCEHN [O-]c1cccc2c1[C@H]([NH2+][C@@H]1CCOC[C@@H]1O)CC2 ZINC000706726498 712153228 /nfs/dbraw/zinc/15/32/28/712153228.db2.gz BSQITMFZXUSZIA-WZRBSPASSA-N 0 3 249.310 1.119 10 10 BDCEHN Cc1cc([C@H]([NH3+])CN)c([O-])cc1Cl ZINC000072200583 178263241 /nfs/dbraw/zinc/26/32/41/178263241.db2.gz FLDZYCFUUIPOQL-MRVPVSSYSA-N 0 3 200.669 1.313 10 10 BDCEHN CC(C)[N@H+](C)Cc1cc2c(cc1[O-])OCO2 ZINC000132489253 191103363 /nfs/dbraw/zinc/10/33/63/191103363.db2.gz GDWSLQQULAHHGN-UHFFFAOYSA-N 0 3 223.272 1.961 10 10 BDCEHN CC(C)[N@@H+](C)Cc1cc2c(cc1[O-])OCO2 ZINC000132489253 191103364 /nfs/dbraw/zinc/10/33/64/191103364.db2.gz GDWSLQQULAHHGN-UHFFFAOYSA-N 0 3 223.272 1.961 10 10 BDCEHN C[C@H]1Cc2nc[nH]c2[C@@H](c2ccccc2[O-])[NH2+]1 ZINC000584647974 358302817 /nfs/dbraw/zinc/30/28/17/358302817.db2.gz NCQYLJPYWGWZME-QPUJVOFHSA-N 0 3 229.283 1.739 10 10 BDCEHN c1csc(SC[C@H]2CNCCO2)n1 ZINC000070649844 361695859 /nfs/dbraw/zinc/69/58/59/361695859.db2.gz LXNNXEHCULWMLV-SSDOTTSWSA-N 0 3 216.331 1.224 10 10 BDCEHN [O-]c1c(O)cccc1C[NH2+]C[C@@H]1CCOC1 ZINC000041049438 183292022 /nfs/dbraw/zinc/29/20/22/183292022.db2.gz OUVBJXLKGIVMMJ-VIFPVBQESA-N 0 3 223.272 1.224 10 10 BDCEHN CN1CC2(C1)CCN(c1ccc(N)cc1)CC2 ZINC000095938063 384417173 /nfs/dbraw/zinc/41/71/73/384417173.db2.gz IBCZPTAGYUMVFX-UHFFFAOYSA-N 0 3 231.343 1.801 10 10 BDCEHN C[C@H]([NH2+]CC1CC(O)C1)c1cc(F)ccc1[O-] ZINC000094618460 384976101 /nfs/dbraw/zinc/97/61/01/384976101.db2.gz TVRWWJFQSJCONN-SILCLGDVSA-N 0 3 239.290 1.953 10 10 BDCEHN COCCC[NH2+]Cc1ccc(O)cc1[O-] ZINC000020142271 174248720 /nfs/dbraw/zinc/24/87/20/174248720.db2.gz VSBOXCSIUZTWEW-UHFFFAOYSA-N 0 3 211.261 1.224 10 10 BDCEHN C[C@H]1C[N@H+](Cc2ccccc2[O-])C[C@H]1N(C)C ZINC000251684015 177266889 /nfs/dbraw/zinc/26/68/89/177266889.db2.gz HZCUALLXAQWEGJ-WCQYABFASA-N 0 3 234.343 1.774 10 10 BDCEHN C[C@H]1C[N@@H+](Cc2ccccc2[O-])C[C@H]1N(C)C ZINC000251684015 177266891 /nfs/dbraw/zinc/26/68/91/177266891.db2.gz HZCUALLXAQWEGJ-WCQYABFASA-N 0 3 234.343 1.774 10 10 BDCEHN [O-]c1ccc(F)cc1C[NH2+]CC1CC(O)C1 ZINC000236477814 323171972 /nfs/dbraw/zinc/17/19/72/323171972.db2.gz YBLFTQAIQBTAMX-UHFFFAOYSA-N 0 3 225.263 1.392 10 10 BDCEHN COc1ccc(N2CCN[C@H](C)C2)cc1F ZINC000055261686 536705367 /nfs/dbraw/zinc/70/53/67/536705367.db2.gz WMOURDOCQRWVJU-SECBINFHSA-N 0 3 224.279 1.632 10 10 BDCEHN C[C@@H]([NH2+]Cc1cc(F)ccc1[O-])[C@H](C)O ZINC000379923792 712627757 /nfs/dbraw/zinc/62/77/57/712627757.db2.gz JRJPVIGWEAVZLM-SFYZADRCSA-N 0 3 213.252 1.390 10 10 BDCEHN NC(=O)C1CC([NH2+][C@H]2CCc3cccc([O-])c32)C1 ZINC000716724872 712571127 /nfs/dbraw/zinc/57/11/27/712571127.db2.gz ZZJOHHPFGSZTEA-ILDUYXDCSA-N 0 3 246.310 1.233 10 10 BDCEHN Cc1ccc([C@@H](C)[NH2+]C2CC(C(N)=O)C2)c([O-])c1 ZINC000716731359 712571563 /nfs/dbraw/zinc/57/15/63/712571563.db2.gz MBNFLZPEEPBSGG-KPPDAEKUSA-N 0 3 248.326 1.615 10 10 BDCEHN CC(C)(C)Oc1ccc([O-])c([C@H]([NH3+])CN)c1 ZINC000072201131 343069662 /nfs/dbraw/zinc/06/96/62/343069662.db2.gz UTGZOBNFOFYNGD-SNVBAGLBSA-N 0 3 224.304 1.528 10 10 BDCEHN CCOC(=O)C[C@H](N)c1ccc(O)c(O)c1 ZINC000044195761 344929707 /nfs/dbraw/zinc/92/97/07/344929707.db2.gz YQSYDPZGORYUJZ-QMMMGPOBSA-N 0 3 225.244 1.051 10 10 BDCEHN NCc1cc(Sc2nccs2)ncn1 ZINC000307057968 351457973 /nfs/dbraw/zinc/45/79/73/351457973.db2.gz ASEFTMRRFJVRTD-UHFFFAOYSA-N 0 3 224.314 1.543 10 10 BDCEHN CC1(C)C[C@H]1NCc1ccc(O)c(O)c1 ZINC000044371238 188325957 /nfs/dbraw/zinc/32/59/57/188325957.db2.gz GQTJACWQKNBFJD-LLVKDONJSA-N 0 3 207.273 1.986 10 10 BDCEHN CC1(C)C[C@@H]1[NH2+]Cc1cccc(O)c1[O-] ZINC000045118029 188326419 /nfs/dbraw/zinc/32/64/19/188326419.db2.gz RSUNWIMWKBUMEK-JTQLQIEISA-N 0 3 207.273 1.986 10 10 BDCEHN CC(=O)Nc1cc(C)c2c(c1[O-])[C@H]([NH3+])CC2 ZINC000026170119 188357331 /nfs/dbraw/zinc/35/73/31/188357331.db2.gz AIXAKHNNFNDOCG-SECBINFHSA-N 0 3 220.272 1.605 10 10 BDCEHN CCCN(Cc1ccc(N(C)C)cc1)C(=O)CN ZINC000076635880 169176259 /nfs/dbraw/zinc/17/62/59/169176259.db2.gz KIFPIPZPTWYJDK-UHFFFAOYSA-N 0 3 249.358 1.450 10 10 BDCEHN Oc1cccc(CNCc2ccncc2)c1O ZINC000041116629 183292116 /nfs/dbraw/zinc/29/21/16/183292116.db2.gz MRKHEXHGQMCWSH-UHFFFAOYSA-N 0 3 230.267 1.783 10 10 BDCEHN CCCNC(=O)CNCc1ccc(N(C)C)cc1 ZINC000035134109 169228000 /nfs/dbraw/zinc/22/80/00/169228000.db2.gz ZBCWZPJZYMIQSW-UHFFFAOYSA-N 0 3 249.358 1.368 10 10 BDCEHN C[C@@H]1OCC[C@H]1[NH2+]Cc1ccccc1[O-] ZINC000120830126 385433989 /nfs/dbraw/zinc/43/39/89/385433989.db2.gz VEKKZVDOIXVHDV-GXSJLCMTSA-N 0 3 207.273 1.659 10 10 BDCEHN CC(C)N[C@@H](C(N)=O)c1ccc(N(C)C)cc1 ZINC000037943552 167131107 /nfs/dbraw/zinc/13/11/07/167131107.db2.gz HQGRHMUZQRHLNO-GFCCVEGCSA-N 0 3 235.331 1.277 10 10 BDCEHN CN1CC[C@H](NC(=O)CCc2ccc(N)cc2)C1 ZINC000042543641 173149923 /nfs/dbraw/zinc/14/99/23/173149923.db2.gz HENCZMSKNKXBFE-ZDUSSCGKSA-N 0 3 247.342 1.022 10 10 BDCEHN COc1cc2c(c([O-])c1OC)[C@H](C)[NH2+]CC2 ZINC000003642676 175019451 /nfs/dbraw/zinc/01/94/51/175019451.db2.gz PRNZAMQMBOFSJY-ZETCQYMHSA-N 0 3 223.272 1.616 10 10 in-vitro BDCEHN COc1cccc(C[NH2+]CCc2c[nH]cn2)c1[O-] ZINC000083376913 175264175 /nfs/dbraw/zinc/26/41/75/175264175.db2.gz UMBHCYTUQMUOFW-UHFFFAOYSA-N 0 3 247.298 1.456 10 10 BDCEHN C[C@@H](c1ccc(F)cc1[O-])[N@H+](C)CCN ZINC000062749324 176015148 /nfs/dbraw/zinc/01/51/48/176015148.db2.gz WQJUXESGJPZASU-QMMMGPOBSA-N 0 3 212.268 1.483 10 10 BDCEHN C[C@@H](c1ccc(F)cc1[O-])[N@@H+](C)CCN ZINC000062749324 176015150 /nfs/dbraw/zinc/01/51/50/176015150.db2.gz WQJUXESGJPZASU-QMMMGPOBSA-N 0 3 212.268 1.483 10 10 BDCEHN C[C@@H]1CN(Cc2c([O-])cccc2Cl)C[C@@H]1[NH3+] ZINC000235340566 632674248 /nfs/dbraw/zinc/67/42/48/632674248.db2.gz ROEUHOPQVGYQPW-KCJUWKMLSA-N 0 3 240.734 1.825 10 10 BDCEHN C[C@@H]1CN(Cc2cc(Cl)ccc2[O-])C[C@@H]1[NH3+] ZINC000235345481 632674850 /nfs/dbraw/zinc/67/48/50/632674850.db2.gz FJIKTTBFKNAXJO-KCJUWKMLSA-N 0 3 240.734 1.825 10 10 BDCEHN C[C@H]1CN(Cc2cc(F)ccc2[O-])C[C@@H]1[NH3+] ZINC000235639593 632806762 /nfs/dbraw/zinc/80/67/62/632806762.db2.gz ZDRICQJKBPTZCJ-KWQFWETISA-N 0 3 224.279 1.310 10 10 BDCEHN C[C@@H](O)[C@@H](C)[NH2+][C@@H](C)c1cc(F)ccc1[O-] ZINC000309953944 633976319 /nfs/dbraw/zinc/97/63/19/633976319.db2.gz HKNMGMYMNZKRDP-HRDYMLBCSA-N 0 3 227.279 1.951 10 10 BDCEHN [NH3+][C@H](CO)c1cc(OC(F)(F)F)ccc1[O-] ZINC000072198804 343068571 /nfs/dbraw/zinc/06/85/71/343068571.db2.gz JJTSXUIZRMJRJY-SSDOTTSWSA-N 0 3 237.177 1.283 10 10 BDCEHN CCOC(=O)C(=[N+]=[N-])c1nc2ccccc2s1 ZINC000096833164 343906105 /nfs/dbraw/zinc/90/61/05/343906105.db2.gz JHSOMHGWRJWDRT-UHFFFAOYSA-N 0 3 248.287 1.888 10 10 BDCEHN Cc1cc(Cl)cc([C@@H]([NH3+])CO)c1[O-] ZINC000072197904 191004275 /nfs/dbraw/zinc/00/42/75/191004275.db2.gz OWYHDJVYSFANOO-QMMMGPOBSA-N 0 3 201.653 1.346 10 10 BDCEHN Nc1ccc(Br)c([C@H]2CC[NH2+]2)c1[O-] ZINC000306872912 351267729 /nfs/dbraw/zinc/26/77/29/351267729.db2.gz WGVQKOJARODVFJ-SSDOTTSWSA-N 0 3 243.104 1.771 10 10 BDCEHN Cc1ccc([O-])c(C[NH2+]CCN(C)C)c1 ZINC000070954461 188287568 /nfs/dbraw/zinc/28/75/68/188287568.db2.gz ICRLMUQJLHZYKY-UHFFFAOYSA-N 0 3 208.305 1.352 10 10 BDCEHN COc1ccc(C[NH2+]CC2CC2)c([O-])c1 ZINC000040905612 188292520 /nfs/dbraw/zinc/29/25/20/188292520.db2.gz OGPUILKGECLPDZ-UHFFFAOYSA-N 0 3 207.273 1.900 10 10 BDCEHN CN1CC2=C(C1)CN(c1ccc(N)cc1)C2 ZINC000096308280 188364724 /nfs/dbraw/zinc/36/47/24/188364724.db2.gz XOFBUKVCBQJDKI-UHFFFAOYSA-N 0 3 215.300 1.331 10 10 BDCEHN CC(C)[C@@H](NCc1ccc(N(C)C)cc1)C(N)=O ZINC000223958548 538594209 /nfs/dbraw/zinc/59/42/09/538594209.db2.gz HEUUDRZXPAUZJN-CYBMUJFWSA-N 0 3 249.358 1.352 10 10 BDCEHN NCC[C@H]([NH3+])c1ccc(F)c(Cl)c1[O-] ZINC000306611079 360793318 /nfs/dbraw/zinc/79/33/18/360793318.db2.gz LMHLLRCRDLHTGJ-ZETCQYMHSA-N 0 3 218.659 1.533 10 10 BDCEHN CN1CC=C(c2ccc(O)c(O)c2)CC1 ZINC000005966264 384140163 /nfs/dbraw/zinc/14/01/63/384140163.db2.gz STKXSZGYJMADCX-UHFFFAOYSA-N 0 3 205.257 1.817 10 10 BDCEHN CN(C)C[C@H]1OCc2c1ccc(O)c2O ZINC000029485516 385000169 /nfs/dbraw/zinc/00/01/69/385000169.db2.gz UIMQDIGDCIXDIY-SNVBAGLBSA-N 0 3 209.245 1.231 10 10 BDCEHN NC(=O)CNCc1ccc(N2CCCCC2)cc1 ZINC000020083224 132329940 /nfs/dbraw/zinc/32/99/40/132329940.db2.gz VFGQRTZBBIVPOY-UHFFFAOYSA-N 0 3 247.342 1.252 10 10 BDCEHN CCOC(=O)CC[NH2+]Cc1ccc(O)cc1[O-] ZINC000045686370 170209129 /nfs/dbraw/zinc/20/91/29/170209129.db2.gz JGQRYIGVPGCEHB-UHFFFAOYSA-N 0 3 239.271 1.141 10 10 BDCEHN CNCc1cc(F)c(N(C)C[C@H](C)O)c(F)c1 ZINC000062719045 173386962 /nfs/dbraw/zinc/38/69/62/173386962.db2.gz JRNQBWQRIRHQBE-QMMMGPOBSA-N 0 3 244.285 1.501 10 10 BDCEHN COC(=O)CC[NH2+]Cc1cc(OC)ccc1[O-] ZINC000034961180 173562935 /nfs/dbraw/zinc/56/29/35/173562935.db2.gz GDECRGNLXXTTGN-UHFFFAOYSA-N 0 3 239.271 1.054 10 10 BDCEHN COc1cc2c(c(O)c1OC)[C@H](C)N(C)CC2 ZINC000005752362 175019517 /nfs/dbraw/zinc/01/95/17/175019517.db2.gz NKHMWHLJHODBEP-QMMMGPOBSA-N 0 3 237.299 1.958 10 10 BDCEHN COc1ccc([O-])c(C[NH2+]CCN(C)C)c1 ZINC000020083768 175158634 /nfs/dbraw/zinc/15/86/34/175158634.db2.gz CEXKJONMANECMR-UHFFFAOYSA-N 0 3 224.304 1.052 10 10 BDCEHN C[C@H](c1ccccc1O)N(C)C(=O)CNC1CC1 ZINC000037826556 177043117 /nfs/dbraw/zinc/04/31/17/177043117.db2.gz HKFMETMLPCCSRZ-SNVBAGLBSA-N 0 3 248.326 1.664 10 10 BDCEHN CCOc1ccc(N2CCNCC2)c(C)c1 ZINC000039098830 535735340 /nfs/dbraw/zinc/73/53/40/535735340.db2.gz DRWAHAXPWKKZEO-UHFFFAOYSA-N 0 3 220.316 1.803 10 10 BDCEHN C[C@@H](O)[C@H](C)[NH2+]Cc1cc(F)ccc1[O-] ZINC000379923790 712627732 /nfs/dbraw/zinc/62/77/32/712627732.db2.gz JRJPVIGWEAVZLM-JGVFFNPUSA-N 0 3 213.252 1.390 10 10 BDCEHN Cc1cc(Cl)c(C)c([C@@H]([NH3+])CN)c1[O-] ZINC000072200886 178060303 /nfs/dbraw/zinc/06/03/03/178060303.db2.gz HIIQLVXFUHXFNY-QMMMGPOBSA-N 0 3 214.696 1.621 10 10 BDCEHN CC(C)(C)Oc1ccc([O-])c([C@@H]([NH3+])CO)c1 ZINC000072198564 343069199 /nfs/dbraw/zinc/06/91/99/343069199.db2.gz RDUSZPGNBMMGMG-JTQLQIEISA-N 0 3 225.288 1.562 10 10 BDCEHN CN1CCC(NC(=O)Nc2ccc(N)cc2)CC1 ZINC000035408210 343296012 /nfs/dbraw/zinc/29/60/12/343296012.db2.gz RNHHPMHQVDPOQX-UHFFFAOYSA-N 0 3 248.330 1.485 10 10 BDCEHN CCOc1cccc([C@@H]([NH3+])CCO)c1[O-] ZINC000044232110 344987758 /nfs/dbraw/zinc/98/77/58/344987758.db2.gz GJVQDIPSUPYYEZ-VIFPVBQESA-N 0 3 211.261 1.173 10 10 BDCEHN [NH3+][C@H](Cn1ccnc1)c1ccccc1[O-] ZINC000011848852 345031360 /nfs/dbraw/zinc/03/13/60/345031360.db2.gz LXDVDJUFXHBMEM-SNVBAGLBSA-N 0 3 203.245 1.289 10 10 BDCEHN [O-]c1cccc2c1[C@H]([NH2+]CC1CC(O)C1)CC2 ZINC000380213112 347145325 /nfs/dbraw/zinc/14/53/25/347145325.db2.gz IMZKOUDRTPHHKO-QEWOUOOISA-N 0 3 233.311 1.740 10 10 BDCEHN CC1=CNC=N[C@H]1c1ccc(O)c(O)c1 ZINC000100250289 191062808 /nfs/dbraw/zinc/06/28/08/191062808.db2.gz LHQWWISEKZLDNE-LLVKDONJSA-N 0 3 204.229 1.674 10 10 BDCEHN CC(C)[C@H](NCc1ccc(N(C)C)cc1)C(N)=O ZINC000223958599 538594873 /nfs/dbraw/zinc/59/48/73/538594873.db2.gz HEUUDRZXPAUZJN-ZDUSSCGKSA-N 0 3 249.358 1.352 10 10 BDCEHN [NH3+]C1CCN(Cc2ccc(O)cc2[O-])CC1 ZINC000020521573 181345314 /nfs/dbraw/zinc/34/53/14/181345314.db2.gz NWLQTJVVBBLYJQ-UHFFFAOYSA-N 0 3 222.288 1.021 10 10 BDCEHN [NH3+]CCCc1nc(-c2ccc([O-])c(O)c2)no1 ZINC000083107701 181387305 /nfs/dbraw/zinc/38/73/05/181387305.db2.gz RQEGPJQFLQAVAA-UHFFFAOYSA-N 0 3 235.243 1.039 10 10 BDCEHN NCC[NH2+]Cc1cc(Cl)ccc1[O-] ZINC000037712464 181397679 /nfs/dbraw/zinc/39/76/79/181397679.db2.gz JUYCWIJWFDUTJR-UHFFFAOYSA-N 0 3 200.669 1.094 10 10 BDCEHN [NH3+]CCNCc1cc(Cl)ccc1[O-] ZINC000037712464 181397680 /nfs/dbraw/zinc/39/76/80/181397680.db2.gz JUYCWIJWFDUTJR-UHFFFAOYSA-N 0 3 200.669 1.094 10 10 BDCEHN C[C@H]([NH2+][C@H]1CCC(=O)N[C@@H]1C)c1ccccc1[O-] ZINC000282436662 384276447 /nfs/dbraw/zinc/27/64/47/384276447.db2.gz UGZZXMFPXGMMNM-UMNHJUIQSA-N 0 3 248.326 1.710 10 10 BDCEHN C[C@H]1OCC[C@H]1[NH2+]Cc1ccccc1[O-] ZINC000120829984 385435496 /nfs/dbraw/zinc/43/54/96/385435496.db2.gz VEKKZVDOIXVHDV-MWLCHTKSSA-N 0 3 207.273 1.659 10 10 BDCEHN [NH3+][C@@H](CC(F)F)c1ccc(O)cc1[O-] ZINC000575439909 387125258 /nfs/dbraw/zinc/12/52/58/387125258.db2.gz XVOBQCJCQCRBDP-ZETCQYMHSA-N 0 3 203.188 1.753 10 10 BDCEHN Nc1ccc(N2CCN(CC3CC3)CC2)cc1 ZINC000011756065 132320506 /nfs/dbraw/zinc/32/05/06/132320506.db2.gz XKRBQRAKPNGUGG-UHFFFAOYSA-N 0 3 231.343 1.801 10 10 BDCEHN CC[C@H](C)[C@@H](N)C(=O)NCCc1ccc(N)cc1 ZINC000262577730 135306134 /nfs/dbraw/zinc/30/61/34/135306134.db2.gz LOKCQGZNNVAHCR-GXFFZTMASA-N 0 3 249.358 1.301 10 10 BDCEHN CC(C)N[C@H](C(N)=O)c1ccc(N(C)C)cc1 ZINC000037943551 167137465 /nfs/dbraw/zinc/13/74/65/167137465.db2.gz HQGRHMUZQRHLNO-LBPRGKRZSA-N 0 3 235.331 1.277 10 10 BDCEHN CCOC(=O)CC[NH2+]Cc1cc(F)ccc1[O-] ZINC000083369139 170209305 /nfs/dbraw/zinc/20/93/05/170209305.db2.gz HGOUTWRXOUJVFV-UHFFFAOYSA-N 0 3 241.262 1.574 10 10 BDCEHN CNC(=O)[C@@H](C)N[C@H](C)c1cc(C)ccc1O ZINC000042561418 173295850 /nfs/dbraw/zinc/29/58/50/173295850.db2.gz UPCQXQGLOBJMJO-NXEZZACHSA-N 0 3 236.315 1.486 10 10 BDCEHN COCCN(Cc1ccc(N)cc1)C1CC1 ZINC000035366056 174298584 /nfs/dbraw/zinc/29/85/84/174298584.db2.gz QVXCKURJOUUZKW-UHFFFAOYSA-N 0 3 220.316 1.880 10 10 BDCEHN C[C@H]1CN(CCc2ccc(N)cc2)C[C@H](C)O1 ZINC000020071834 177254310 /nfs/dbraw/zinc/25/43/10/177254310.db2.gz MVOJGFBTRPXOFC-RYUDHWBXSA-N 0 3 234.343 1.921 10 10 BDCEHN C[C@H]1CN(CCc2ccc(N)cc2)CCN1C ZINC000104129525 177255061 /nfs/dbraw/zinc/25/50/61/177255061.db2.gz YBWFYPJKBRYWSN-LBPRGKRZSA-N 0 3 233.359 1.447 10 10 BDCEHN C[C@@H]([NH2+]CC1CC(O)C1)c1ccccc1[O-] ZINC000084445904 325582926 /nfs/dbraw/zinc/58/29/26/325582926.db2.gz DDHSKTPLTPNWFL-KPPDAEKUSA-N 0 3 221.300 1.814 10 10 BDCEHN COC(=O)C[C@H](N)c1ccc(N(C)C)cc1 ZINC000019784022 589979448 /nfs/dbraw/zinc/97/94/48/589979448.db2.gz ZDZPKDIOYSXSFS-NSHDSACASA-N 0 3 222.288 1.316 10 10 BDCEHN [O-]c1cc2c(cc1C[NH2+]C1CC=CC1)OCO2 ZINC000125262011 590159414 /nfs/dbraw/zinc/15/94/14/590159414.db2.gz HBPPPKRLXYXZJJ-UHFFFAOYSA-N 0 3 233.267 1.929 10 10 BDCEHN C[C@@H](O)[C@@H](C)[NH2+]Cc1cc(F)ccc1[O-] ZINC000379923788 712627759 /nfs/dbraw/zinc/62/77/59/712627759.db2.gz JRJPVIGWEAVZLM-HTQZYQBOSA-N 0 3 213.252 1.390 10 10 BDCEHN [NH3+]C1CN(Cc2c([O-])cccc2Cl)C1 ZINC000128336596 346899289 /nfs/dbraw/zinc/89/92/89/346899289.db2.gz RCHBMKIKFQYCEJ-UHFFFAOYSA-N 0 3 212.680 1.189 10 10 BDCEHN CCN(CC)c1ccc([C@@H]([NH3+])CN)c([O-])c1 ZINC000072201086 343069419 /nfs/dbraw/zinc/06/94/19/343069419.db2.gz SSZCECVFRVMQQR-NSHDSACASA-N 0 3 223.320 1.197 10 10 BDCEHN Cc1cccc(C[NH2+]CCc2c[nH]cn2)c1[O-] ZINC000083358182 179092847 /nfs/dbraw/zinc/09/28/47/179092847.db2.gz SJVWWJAFCCQHKR-UHFFFAOYSA-N 0 3 231.299 1.756 10 10 BDCEHN N[C@H](CC[NH3+])c1c(F)ccc(Cl)c1[O-] ZINC000307064139 351460746 /nfs/dbraw/zinc/46/07/46/351460746.db2.gz PTOVJSNDGPKBPN-SSDOTTSWSA-N 0 3 218.659 1.533 10 10 BDCEHN COc1ccc(Cl)c(CC([O-])=C[N+]#N)c1 ZINC000584627868 358297465 /nfs/dbraw/zinc/29/74/65/358297465.db2.gz NEAZCCPUVVWBKP-UHFFFAOYSA-N 0 3 224.647 1.761 10 10 BDCEHN [O-]c1c(O)cccc1C[NH2+]C[C@H]1CCCO1 ZINC000041049393 183291696 /nfs/dbraw/zinc/29/16/96/183291696.db2.gz MVHYKRDWIXADKK-SNVBAGLBSA-N 0 3 223.272 1.366 10 10 BDCEHN [O-]c1cccc2c1[C@@H]([NH2+]CCn1cncn1)CC2 ZINC000294160362 183296613 /nfs/dbraw/zinc/29/66/13/183296613.db2.gz IJJVSVWTLYEEAE-NSHDSACASA-N 0 3 244.298 1.261 10 10 BDCEHN [O-]c1ccccc1C[NH2+][C@@H]1CCCC[C@@H]1O ZINC000051991272 183303162 /nfs/dbraw/zinc/30/31/62/183303162.db2.gz OXIYYLGPQMPKBV-YPMHNXCESA-N 0 3 221.300 1.785 10 10 BDCEHN COc1cc([O-])c([C@H]2CCC[NH2+]2)c(OC)c1 ZINC000072202346 384819410 /nfs/dbraw/zinc/81/94/10/384819410.db2.gz SFYWFQKIWBNQJD-SECBINFHSA-N 0 3 223.272 1.834 10 10 BDCEHN C[C@@H]1OCC[C@@H]1[NH2+]Cc1cc(F)ccc1[O-] ZINC000226618008 386344192 /nfs/dbraw/zinc/34/41/92/386344192.db2.gz VPVKKDVLHPLKRL-KWQFWETISA-N 0 3 225.263 1.798 10 10 BDCEHN CCOC(=O)C[C@@H]([NH3+])c1ccc(O)cc1[O-] ZINC000575438921 387121576 /nfs/dbraw/zinc/12/15/76/387121576.db2.gz NRVTUBUCTRYDHC-SECBINFHSA-N 0 3 225.244 1.051 10 10 BDCEHN C[C@@H]1CN(c2ccc3c(c2)OCO3)CCN1 ZINC000038247087 132346035 /nfs/dbraw/zinc/34/60/35/132346035.db2.gz TYWKQAWMSGEMIW-SECBINFHSA-N 0 3 220.272 1.213 10 10 BDCEHN CN1CCC[C@@H](Nc2ccccc2N)C1 ZINC000040715823 173022950 /nfs/dbraw/zinc/02/29/50/173022950.db2.gz OCKPUUFDVJJXFS-SNVBAGLBSA-N 0 3 205.305 1.775 10 10 BDCEHN CNC(=O)CN[C@H](C)c1cc(C)ccc1O ZINC000035629041 173278273 /nfs/dbraw/zinc/27/82/73/173278273.db2.gz YVBGUHWYOAMFQA-SECBINFHSA-N 0 3 222.288 1.097 10 10 BDCEHN CNC(=O)[C@@H](C)[NH2+][C@H](C)c1ccc(C)cc1[O-] ZINC000042560945 173295613 /nfs/dbraw/zinc/29/56/13/173295613.db2.gz FYXAICNZIWGREL-NXEZZACHSA-N 0 3 236.315 1.486 10 10 BDCEHN Cc1cccc(CN[C@@H]2CCCNC2=O)c1O ZINC000124753977 590080932 /nfs/dbraw/zinc/08/09/32/590080932.db2.gz ITVCXSZOYDKXII-LLVKDONJSA-N 0 3 234.299 1.069 10 10 BDCEHN Cc1cccc(C[NH2+][C@@H]2CCCNC2=O)c1[O-] ZINC000124753977 590080934 /nfs/dbraw/zinc/08/09/34/590080934.db2.gz ITVCXSZOYDKXII-LLVKDONJSA-N 0 3 234.299 1.069 10 10 BDCEHN C[C@H]1CN(Cc2cc(F)ccc2[O-])C[C@H]1[NH3+] ZINC000300334491 592507648 /nfs/dbraw/zinc/50/76/48/592507648.db2.gz ZDRICQJKBPTZCJ-GZMMTYOYSA-N 0 3 224.279 1.310 10 10 BDCEHN Cc1nccn1C[C@H]([NH3+])c1ccccc1[O-] ZINC000011848618 180270110 /nfs/dbraw/zinc/27/01/10/180270110.db2.gz YSXGTNRFUMGTNO-NSHDSACASA-N 0 3 217.272 1.597 10 10 BDCEHN NCC[NH2+]Cc1c([O-])ccc2ccccc21 ZINC000037712337 181397114 /nfs/dbraw/zinc/39/71/14/181397114.db2.gz UFMJGGVTYDXBMY-UHFFFAOYSA-N 0 3 216.284 1.594 10 10 BDCEHN CCCN(C)[C@@H](C)C(=O)Nc1ccc(N)cc1 ZINC000037097825 169086993 /nfs/dbraw/zinc/08/69/93/169086993.db2.gz BOFAJESKIDPZPA-JTQLQIEISA-N 0 3 235.331 1.938 10 10 BDCEHN [O-]c1ccc(F)cc1C[NH2+][C@@H]1CCCC[C@@H]1O ZINC000226608280 183274700 /nfs/dbraw/zinc/27/47/00/183274700.db2.gz YPARGYYZSKQJEB-YPMHNXCESA-N 0 3 239.290 1.924 10 10 BDCEHN [O-]c1ccc(F)cc1C[NH2+]CCc1c[nH]cn1 ZINC000083362119 183275373 /nfs/dbraw/zinc/27/53/73/183275373.db2.gz RHDAYXBFFIKSFQ-UHFFFAOYSA-N 0 3 235.262 1.587 10 10 BDCEHN Oc1cccc(CNCc2cccnc2)c1O ZINC000041116631 183291009 /nfs/dbraw/zinc/29/10/09/183291009.db2.gz ZKMYFFKDBKDXAG-UHFFFAOYSA-N 0 3 230.267 1.783 10 10 BDCEHN CCCNC(=O)CNCc1cc(C)ccc1O ZINC000071407072 169227309 /nfs/dbraw/zinc/22/73/09/169227309.db2.gz XPWMFYJFBHMHOK-UHFFFAOYSA-N 0 3 236.315 1.316 10 10 BDCEHN CCCNC(=O)C[NH2+]Cc1cc(F)ccc1[O-] ZINC000226582128 169228033 /nfs/dbraw/zinc/22/80/33/169228033.db2.gz AJFSDZKULRXNTP-UHFFFAOYSA-N 0 3 240.278 1.147 10 10 BDCEHN C[C@@H]1Cc2nc[nH]c2[C@@H](c2ccccc2[O-])[NH2+]1 ZINC000027405889 383951360 /nfs/dbraw/zinc/95/13/60/383951360.db2.gz NCQYLJPYWGWZME-PRHODGIISA-N 0 3 229.283 1.739 10 10 BDCEHN C[C@H]1OCC[C@H]1[NH2+]Cc1cc(F)ccc1[O-] ZINC000226618029 386344471 /nfs/dbraw/zinc/34/44/71/386344471.db2.gz VPVKKDVLHPLKRL-LDYMZIIASA-N 0 3 225.263 1.798 10 10 BDCEHN CN1CCN(c2ccc3c(c2)CCCN3)CC1 ZINC000032016112 132335176 /nfs/dbraw/zinc/33/51/76/132335176.db2.gz WDOKFZCTKJRFCT-UHFFFAOYSA-N 0 3 231.343 1.797 10 10 BDCEHN CC[C@H](C)N[C@@H](C(N)=O)c1ccc(N(C)C)cc1 ZINC000038065175 171345445 /nfs/dbraw/zinc/34/54/45/171345445.db2.gz ASORQAOEWXZFBB-GXFFZTMASA-N 0 3 249.358 1.667 10 10 BDCEHN CN1CC[C@@H](NC(=O)Nc2ccc(N)cc2)C1 ZINC000042549556 173122413 /nfs/dbraw/zinc/12/24/13/173122413.db2.gz ZGIRKMMLELJAAC-LLVKDONJSA-N 0 3 234.303 1.094 10 10 BDCEHN CN1CC[C@H](C[N@H+](C)Cc2ccccc2[O-])C1 ZINC000156018007 173142701 /nfs/dbraw/zinc/14/27/01/173142701.db2.gz IODGFIRXTDBSBO-LBPRGKRZSA-N 0 3 234.343 1.776 10 10 BDCEHN CN1CC[C@H](C[N@@H+](C)Cc2ccccc2[O-])C1 ZINC000156018007 173142703 /nfs/dbraw/zinc/14/27/03/173142703.db2.gz IODGFIRXTDBSBO-LBPRGKRZSA-N 0 3 234.343 1.776 10 10 BDCEHN COc1ccc(C[NH2+]CCCN(C)C)c([O-])c1 ZINC000040905812 175106842 /nfs/dbraw/zinc/10/68/42/175106842.db2.gz PLDZCABCWBQUOL-UHFFFAOYSA-N 0 3 238.331 1.442 10 10 BDCEHN C[C@H]1C[C@H]1[NH2+]Cc1cc2c(cc1[O-])OCO2 ZINC000052275390 177385455 /nfs/dbraw/zinc/38/54/55/177385455.db2.gz SQVHRDAAIGROMQ-IONNQARKSA-N 0 3 221.256 1.619 10 10 BDCEHN N[C@@H](CF)c1ccc(N2CCOCC2)c(F)c1 ZINC000757131913 586426013 /nfs/dbraw/zinc/42/60/13/586426013.db2.gz ASQWYJRWNYBXMT-NSHDSACASA-N 0 3 242.269 1.632 10 10 BDCEHN C[C@H]1CN(Cc2c([O-])cccc2Cl)C[C@H]1[NH3+] ZINC000300049415 592501270 /nfs/dbraw/zinc/50/12/70/592501270.db2.gz ROEUHOPQVGYQPW-GZMMTYOYSA-N 0 3 240.734 1.825 10 10 BDCEHN C[C@@H]([NH2+][C@@H](C)c1cc(F)ccc1[O-])[C@H](C)O ZINC000309953945 633975156 /nfs/dbraw/zinc/97/51/56/633975156.db2.gz HKNMGMYMNZKRDP-VGMNWLOBSA-N 0 3 227.279 1.951 10 10 BDCEHN C[C@H]([NH2+][C@H]1CCOC[C@H]1O)c1ccccc1[O-] ZINC000706758077 712153812 /nfs/dbraw/zinc/15/38/12/712153812.db2.gz UCYPRVWXPPAQMV-XHVZSJERSA-N 0 3 237.299 1.193 10 10 BDCEHN COc1ccc2c(c1)[C@@]1(C[C@@H]1N)CN2C ZINC000725247331 538012117 /nfs/dbraw/zinc/01/21/17/538012117.db2.gz MJHCQYDMFBDXME-NWDGAFQWSA-N 0 3 204.273 1.114 10 10 BDCEHN Cc1nccn1CCN(C)Cc1ccc(N)cc1 ZINC000049330756 180250265 /nfs/dbraw/zinc/25/02/65/180250265.db2.gz SEOFKDKYICAHFR-UHFFFAOYSA-N 0 3 244.342 1.906 10 10 BDCEHN NCC[C@@H]([NH3+])c1cc(Cl)cc(F)c1[O-] ZINC000306959064 351381864 /nfs/dbraw/zinc/38/18/64/351381864.db2.gz WYBNQTHDRGIVJF-MRVPVSSYSA-N 0 3 218.659 1.533 10 10 BDCEHN N[C@H](CC[NH3+])c1cc(Cl)cc(F)c1[O-] ZINC000306959064 351381865 /nfs/dbraw/zinc/38/18/65/351381865.db2.gz WYBNQTHDRGIVJF-MRVPVSSYSA-N 0 3 218.659 1.533 10 10 BDCEHN CC(C)(C)[C@@H](N)C(=O)NCc1ccccc1O ZINC000083363602 188316029 /nfs/dbraw/zinc/31/60/29/188316029.db2.gz QMHGMWNZFBYIOX-NSHDSACASA-N 0 3 236.315 1.382 10 10 BDCEHN N#C[N-][N+](=O)c1no[n+]([O-])c1-c1ccccc1 ZINC000105406468 181026043 /nfs/dbraw/zinc/02/60/43/181026043.db2.gz WWHIPTNOIATQKA-QBFSEMIESA-N 0 3 231.171 1.050 10 10 BDCEHN C[C@@H]1C[C@@H]1[NH2+]Cc1cc2c(cc1[O-])OCO2 ZINC000052275382 384727417 /nfs/dbraw/zinc/72/74/17/384727417.db2.gz SQVHRDAAIGROMQ-APPZFPTMSA-N 0 3 221.256 1.619 10 10 BDCEHN Cc1ccc([O-])c([C@H](C)[NH2+]CCn2cncn2)c1 ZINC000273441338 385713909 /nfs/dbraw/zinc/71/39/09/385713909.db2.gz YOOGLFVPMDXWJT-NSHDSACASA-N 0 3 246.314 1.643 10 10 BDCEHN CCN[C@@H](C(N)=O)c1ccc2c(c1)CCCN2C ZINC000050287571 132358802 /nfs/dbraw/zinc/35/88/02/132358802.db2.gz ZJPLGLXGVRNLPD-CYBMUJFWSA-N 0 3 247.342 1.205 10 10 BDCEHN CCN1CCN(CCc2ccc(N)cc2)CC1 ZINC000019623917 169990384 /nfs/dbraw/zinc/99/03/84/169990384.db2.gz PDTDDIKOCMLTTA-UHFFFAOYSA-N 0 3 233.359 1.449 10 10 BDCEHN CN1CC[C@@H](C[N@H+](C)Cc2ccccc2[O-])C1 ZINC000156018114 173113602 /nfs/dbraw/zinc/11/36/02/173113602.db2.gz IODGFIRXTDBSBO-GFCCVEGCSA-N 0 3 234.343 1.776 10 10 BDCEHN CN1CC[C@@H](C[N@@H+](C)Cc2ccccc2[O-])C1 ZINC000156018114 173113604 /nfs/dbraw/zinc/11/36/04/173113604.db2.gz IODGFIRXTDBSBO-GFCCVEGCSA-N 0 3 234.343 1.776 10 10 BDCEHN COc1ccc(C[NH2+]C[C@@H]2CCCO2)c([O-])c1 ZINC000040905833 175107209 /nfs/dbraw/zinc/10/72/09/175107209.db2.gz AVUDWNNBXRHGIX-LBPRGKRZSA-N 0 3 237.299 1.669 10 10 BDCEHN COc1ccc([O-])c(C[NH2+]CCc2c[nH]cn2)c1 ZINC000083376918 175158771 /nfs/dbraw/zinc/15/87/71/175158771.db2.gz XWXDGVMWDBUXAJ-UHFFFAOYSA-N 0 3 247.298 1.456 10 10 BDCEHN COc1ccc(O)c(CNCC(OC)OC)c1 ZINC000037566675 175158958 /nfs/dbraw/zinc/15/89/58/175158958.db2.gz RCBUYPNXPMUYCO-UHFFFAOYSA-N 0 3 241.287 1.109 10 10 BDCEHN COc1cccc(CNCC(OC)OC)c1O ZINC000037566481 175263357 /nfs/dbraw/zinc/26/33/57/175263357.db2.gz VGUFYVWRZHCKHQ-UHFFFAOYSA-N 0 3 241.287 1.109 10 10 BDCEHN C[C@@H]1CN(CCc2ccc(N)cc2)[C@H](C)CO1 ZINC000035782483 176294837 /nfs/dbraw/zinc/29/48/37/176294837.db2.gz DLSGHUXQEKEXIJ-VXGBXAGGSA-N 0 3 234.343 1.921 10 10 BDCEHN C[C@H](c1ccc(F)cc1[O-])[N@H+](C)CCN ZINC000062749325 177033922 /nfs/dbraw/zinc/03/39/22/177033922.db2.gz WQJUXESGJPZASU-MRVPVSSYSA-N 0 3 212.268 1.483 10 10 BDCEHN C[C@H](c1ccc(F)cc1[O-])[N@@H+](C)CCN ZINC000062749325 177033924 /nfs/dbraw/zinc/03/39/24/177033924.db2.gz WQJUXESGJPZASU-MRVPVSSYSA-N 0 3 212.268 1.483 10 10 BDCEHN CC[C@@H](C)[C@@H](N)C(=O)NCCc1ccc(N)cc1 ZINC000262577733 535654912 /nfs/dbraw/zinc/65/49/12/535654912.db2.gz LOKCQGZNNVAHCR-ZWNOBZJWSA-N 0 3 249.358 1.301 10 10 BDCEHN CCOc1ccc(N2CCN[C@H](C)C2)cc1 ZINC000016944737 535735205 /nfs/dbraw/zinc/73/52/05/535735205.db2.gz RYJUOFKIDMIREN-LLVKDONJSA-N 0 3 220.316 1.883 10 10 BDCEHN COc1cc2c(c(O)c1OC)[C@@H](C)N(C)CC2 ZINC000002019946 560185794 /nfs/dbraw/zinc/18/57/94/560185794.db2.gz NKHMWHLJHODBEP-MRVPVSSYSA-N 0 3 237.299 1.958 10 10 in-vitro BDCEHN CN(C)c1ccc(CN[C@@H]2CCCNC2=O)cc1 ZINC000050393835 643696441 /nfs/dbraw/zinc/69/64/41/643696441.db2.gz PFUCPARDXNQIIU-CYBMUJFWSA-N 0 3 247.342 1.121 10 10 BDCEHN COc1cc(F)cc([C@@H]([NH3+])CF)c1[O-] ZINC000238352556 345027379 /nfs/dbraw/zinc/02/73/79/345027379.db2.gz HJCYOUCEEIWNLW-ZETCQYMHSA-N 0 3 203.188 1.509 10 10 BDCEHN Cc1cccc(C[NH2+][C@H]2CCC(=O)N[C@@H]2C)c1[O-] ZINC000281863238 179101415 /nfs/dbraw/zinc/10/14/15/179101415.db2.gz VPAYOEHNRBNOTP-PWSUYJOCSA-N 0 3 248.326 1.457 10 10 BDCEHN CC1=CNC=N[C@@H]1c1ccc(O)c(O)c1 ZINC000100250285 191062721 /nfs/dbraw/zinc/06/27/21/191062721.db2.gz LHQWWISEKZLDNE-NSHDSACASA-N 0 3 204.229 1.674 10 10 BDCEHN CC1(C)C[C@@H]1NCc1ccc(O)c(O)c1 ZINC000044371233 188325874 /nfs/dbraw/zinc/32/58/74/188325874.db2.gz GQTJACWQKNBFJD-NSHDSACASA-N 0 3 207.273 1.986 10 10 BDCEHN [NH3+]Cc1cccc(OC(F)(F)F)c1[O-] ZINC000238684997 361179264 /nfs/dbraw/zinc/17/92/64/361179264.db2.gz PBSVUWUTUPVACN-UHFFFAOYSA-N 0 3 207.151 1.750 10 10 BDCEHN C[C@@H]1NC(=O)CC[C@@H]1[NH2+]Cc1ccccc1[O-] ZINC000282253724 385547460 /nfs/dbraw/zinc/54/74/60/385547460.db2.gz GTLMIVPEIBATNH-ONGXEEELSA-N 0 3 234.299 1.149 10 10 BDCEHN CN1CCCN(C(=O)Nc2ccc(N)cc2)CC1 ZINC000035407978 173011878 /nfs/dbraw/zinc/01/18/78/173011878.db2.gz DGCKRJWQQIDHLC-UHFFFAOYSA-N 0 3 248.330 1.438 10 10 BDCEHN CNC(=O)CN[C@@H](C)c1cc(C)ccc1O ZINC000035629042 173277375 /nfs/dbraw/zinc/27/73/75/173277375.db2.gz YVBGUHWYOAMFQA-VIFPVBQESA-N 0 3 222.288 1.097 10 10 BDCEHN C[C@H]1CCCN1CC(=O)N(C)c1ccc(N)cc1 ZINC000037909982 177108680 /nfs/dbraw/zinc/10/86/80/177108680.db2.gz CNNIIYBQVBDNMD-NSHDSACASA-N 0 3 247.342 1.716 10 10 BDCEHN C[C@H](O)[C@H](C)[NH2+][C@@H](C)c1ccccc1[O-] ZINC000379957325 712636402 /nfs/dbraw/zinc/63/64/02/712636402.db2.gz VUILRLCLBRBOLM-GUBZILKMSA-N 0 3 209.289 1.812 10 10 BDCEHN C[C@@H]([NH2+]C[C@H]1CC(=O)N(C)C1)c1ccccc1[O-] ZINC000723570308 711518489 /nfs/dbraw/zinc/51/84/89/711518489.db2.gz FAOAYSMNDHDJHH-GHMZBOCLSA-N 0 3 248.326 1.521 10 10 BDCEHN Cc1cc([C@@H]([NH3+])CN)c([O-])cc1Cl ZINC000072200584 178236247 /nfs/dbraw/zinc/23/62/47/178236247.db2.gz FLDZYCFUUIPOQL-QMMMGPOBSA-N 0 3 200.669 1.313 10 10 BDCEHN CN(C)[C@@H]1CC[N@H+](Cc2ccccc2[O-])C1 ZINC000132723897 398341241 /nfs/dbraw/zinc/34/12/41/398341241.db2.gz VDHQAEIAGURHGF-GFCCVEGCSA-N 0 3 220.316 1.528 10 10 BDCEHN CN(C)[C@@H]1CC[N@@H+](Cc2ccccc2[O-])C1 ZINC000132723897 398341242 /nfs/dbraw/zinc/34/12/42/398341242.db2.gz VDHQAEIAGURHGF-GFCCVEGCSA-N 0 3 220.316 1.528 10 10 BDCEHN CC(=O)Nc1ccc(C[NH+]2CCCC2)c([O-])c1 ZINC000117783829 343016162 /nfs/dbraw/zinc/01/61/62/343016162.db2.gz HYXOIQHNIKRNRD-UHFFFAOYSA-N 0 3 234.299 1.946 10 10 BDCEHN NC[C@@H]([NH3+])c1c([O-])ccc2ccccc21 ZINC000072200599 343069302 /nfs/dbraw/zinc/06/93/02/343069302.db2.gz MKZQJRQOTMJVNJ-SNVBAGLBSA-N 0 3 202.257 1.504 10 10 BDCEHN Cc1cccc(C[NH2+][C@@H]2CCC(=O)N[C@@H]2C)c1[O-] ZINC000281863241 179098012 /nfs/dbraw/zinc/09/80/12/179098012.db2.gz VPAYOEHNRBNOTP-ZYHUDNBSSA-N 0 3 248.326 1.457 10 10 BDCEHN Cc1cccc(C[NH2+][C@@H]2CCO[C@@H]2C)c1[O-] ZINC000162872888 179098513 /nfs/dbraw/zinc/09/85/13/179098513.db2.gz GUUKFYUVYXIQMV-ZYHUDNBSSA-N 0 3 221.300 1.968 10 10 BDCEHN C[C@@H]1Cc2nc[nH]c2[C@H](c2ccccc2[O-])[NH2+]1 ZINC000027405893 383952593 /nfs/dbraw/zinc/95/25/93/383952593.db2.gz NCQYLJPYWGWZME-PELKAZGASA-N 0 3 229.283 1.739 10 10 BDCEHN COc1cccc(C[NH2+]CC2CC(O)C2)c1[O-] ZINC000091524621 384131446 /nfs/dbraw/zinc/13/14/46/384131446.db2.gz NVLJHVVCVVCAMS-UHFFFAOYSA-N 0 3 237.299 1.261 10 10 BDCEHN C[C@H]([NH2+][C@@H]1CCC(=O)N[C@@H]1C)c1ccccc1[O-] ZINC000282436657 384276938 /nfs/dbraw/zinc/27/69/38/384276938.db2.gz UGZZXMFPXGMMNM-HOSYDEDBSA-N 0 3 248.326 1.710 10 10 BDCEHN Cc1ccc([O-])c(C[NH2+][C@@H]2CCC(=O)N[C@@H]2C)c1 ZINC000282434979 384274813 /nfs/dbraw/zinc/27/48/13/384274813.db2.gz RPKOIDUOHXJEPS-ZYHUDNBSSA-N 0 3 248.326 1.457 10 10 BDCEHN C[C@@H]1NC(=O)CC[C@H]1[NH2+]Cc1ccccc1[O-] ZINC000282253710 385546599 /nfs/dbraw/zinc/54/65/99/385546599.db2.gz GTLMIVPEIBATNH-GXSJLCMTSA-N 0 3 234.299 1.149 10 10 BDCEHN CCN[C@H](C(N)=O)c1ccc2c(c1)CCCN2C ZINC000050287569 132358829 /nfs/dbraw/zinc/35/88/29/132358829.db2.gz ZJPLGLXGVRNLPD-ZDUSSCGKSA-N 0 3 247.342 1.205 10 10 BDCEHN COCC[NH2+][C@H](C)c1ccc(O)cc1[O-] ZINC000019881422 174339748 /nfs/dbraw/zinc/33/97/48/174339748.db2.gz HKRCGUMGGOUPPX-MRVPVSSYSA-N 0 3 211.261 1.395 10 10 BDCEHN C[C@@H]1C[N@H+](Cc2ccccc2[O-])C[C@@H]1N(C)C ZINC000131463097 176307527 /nfs/dbraw/zinc/30/75/27/176307527.db2.gz HZCUALLXAQWEGJ-YPMHNXCESA-N 0 3 234.343 1.774 10 10 BDCEHN C[C@@H]1C[N@@H+](Cc2ccccc2[O-])C[C@@H]1N(C)C ZINC000131463097 176307528 /nfs/dbraw/zinc/30/75/28/176307528.db2.gz HZCUALLXAQWEGJ-YPMHNXCESA-N 0 3 234.343 1.774 10 10 BDCEHN C[C@H](O)C[NH2+][C@@H](C)c1ccc(O)cc1[O-] ZINC000035601941 176989137 /nfs/dbraw/zinc/98/91/37/176989137.db2.gz IWBLCLJEQUAVLJ-YUMQZZPRSA-N 0 3 211.261 1.129 10 10 BDCEHN [NH3+]C[C@@H]1CCCN1Cc1cc(Cl)ccc1[O-] ZINC000168816468 633151164 /nfs/dbraw/zinc/15/11/64/633151164.db2.gz RZAGRWQDBQHXKU-NSHDSACASA-N 0 3 240.734 1.969 10 10 BDCEHN [O-]c1cccc2c1[C@H]([NH2+][C@H]1CCOC[C@@H]1O)CC2 ZINC000706726491 712153177 /nfs/dbraw/zinc/15/31/77/712153177.db2.gz BSQITMFZXUSZIA-LOWVWBTDSA-N 0 3 249.310 1.119 10 10 BDCEHN Nc1c(F)ccc([C@@H]2CCCC[NH2+]2)c1[O-] ZINC000308773742 342870723 /nfs/dbraw/zinc/87/07/23/342870723.db2.gz HPADLGFDSOHJNY-VIFPVBQESA-N 0 3 210.252 1.928 10 10 BDCEHN Cc1cccc(C[NH2+][C@H]2CCO[C@H]2C)c1[O-] ZINC000162873193 179101075 /nfs/dbraw/zinc/10/10/75/179101075.db2.gz GUUKFYUVYXIQMV-JQWIXIFHSA-N 0 3 221.300 1.968 10 10 BDCEHN COc1ccc2c(c1)[C@@]1(C[C@H]1N)CN2C ZINC000725247333 538012334 /nfs/dbraw/zinc/01/23/34/538012334.db2.gz MJHCQYDMFBDXME-VXGBXAGGSA-N 0 3 204.273 1.114 10 10 BDCEHN NC(=O)[C@H]1CCCCN1CCc1ccc(N)cc1 ZINC000042403975 181279752 /nfs/dbraw/zinc/27/97/52/181279752.db2.gz QIFASYCZUXTBCX-CYBMUJFWSA-N 0 3 247.342 1.151 10 10 BDCEHN Cc1cccc(C[NH2+]C[C@@H]2CCC[C@@H]2O)c1[O-] ZINC000124848054 358528689 /nfs/dbraw/zinc/52/86/89/358528689.db2.gz RMVHUHXZIBJQJR-AAEUAGOBSA-N 0 3 235.327 1.951 10 10 BDCEHN [O-]c1cccc(O)c1C[NH+]1CCC(O)CC1 ZINC000039098659 183292528 /nfs/dbraw/zinc/29/25/28/183292528.db2.gz BHEVLHUYLAICLI-UHFFFAOYSA-N 0 3 223.272 1.055 10 10 BDCEHN Cc1ccc([O-])c(C[NH2+][C@H]2CCC(=O)N[C@H]2C)c1 ZINC000282434977 384275802 /nfs/dbraw/zinc/27/58/02/384275802.db2.gz RPKOIDUOHXJEPS-JQWIXIFHSA-N 0 3 248.326 1.457 10 10 BDCEHN [NH3+][C@H](CC(F)F)c1ccc(O)cc1[O-] ZINC000575437905 387112997 /nfs/dbraw/zinc/11/29/97/387112997.db2.gz XVOBQCJCQCRBDP-SSDOTTSWSA-N 0 3 203.188 1.753 10 10 BDCEHN FC(F)COc1ccc(N2CCNCC2)cc1 ZINC000037755660 132345303 /nfs/dbraw/zinc/34/53/03/132345303.db2.gz MJSUNLJNKDLLJU-UHFFFAOYSA-N 0 3 242.269 1.740 10 10 BDCEHN CCOCCC[NH2+]Cc1ccc(O)c(O)c1[O-] ZINC000083369262 170381791 /nfs/dbraw/zinc/38/17/91/170381791.db2.gz GDORBEFGLAMNAF-UHFFFAOYSA-N 0 3 241.287 1.320 10 10 BDCEHN CN1CCC[C@@H](Nc2ccc(N)cc2)C1 ZINC000040715743 173021393 /nfs/dbraw/zinc/02/13/93/173021393.db2.gz RHZVVDLPNCXGNI-GFCCVEGCSA-N 0 3 205.305 1.775 10 10 BDCEHN CN1CCC[C@H](Nc2ccc(N)cc2)C1 ZINC000040715742 173046854 /nfs/dbraw/zinc/04/68/54/173046854.db2.gz RHZVVDLPNCXGNI-LBPRGKRZSA-N 0 3 205.305 1.775 10 10 BDCEHN CNC(=O)[C@@H](C)[NH2+][C@H](C)c1ccccc1[O-] ZINC000042560275 173295598 /nfs/dbraw/zinc/29/55/98/173295598.db2.gz OTWYEEWJIQQPFP-RKDXNWHRSA-N 0 3 222.288 1.177 10 10 BDCEHN CNCc1cc(F)c(N(C)C)c(F)c1 ZINC000062709727 173386875 /nfs/dbraw/zinc/38/68/75/173386875.db2.gz RZPKUZHQPRPTRU-UHFFFAOYSA-N 0 3 200.232 1.750 10 10 BDCEHN C[C@@H]1CN(CCc2ccc(N)cc2)CCN1C ZINC000104129522 176294641 /nfs/dbraw/zinc/29/46/41/176294641.db2.gz YBWFYPJKBRYWSN-GFCCVEGCSA-N 0 3 233.359 1.447 10 10 BDCEHN COc1ccc(N2CCNCC2)cc1C ZINC000049530925 536705375 /nfs/dbraw/zinc/70/53/75/536705375.db2.gz PMZXESGFAZJQBR-UHFFFAOYSA-N 0 3 206.289 1.413 10 10 BDCEHN CCN1CCC[C@@H]([NH2+]Cc2ccccc2[O-])C1 ZINC000040502142 633816625 /nfs/dbraw/zinc/81/66/25/633816625.db2.gz UMBFZDZWCYACJC-CYBMUJFWSA-N 0 3 234.343 1.966 10 10 BDCEHN C[C@@H]([NH2+]C1CC(C(N)=O)C1)c1ccccc1[O-] ZINC000716782967 712573285 /nfs/dbraw/zinc/57/32/85/712573285.db2.gz MAFRFUJZWHDJAO-XNWIYYODSA-N 0 3 234.299 1.307 10 10 BDCEHN CCN(CC)c1ccc([C@H]([NH3+])CO)c([O-])c1 ZINC000072198499 343069224 /nfs/dbraw/zinc/06/92/24/343069224.db2.gz ACOCNCFXRPTYOC-LLVKDONJSA-N 0 3 224.304 1.231 10 10 BDCEHN CC(C)(C)Oc1ccc([O-])c([C@H]([NH3+])CO)c1 ZINC000072198563 343772260 /nfs/dbraw/zinc/77/22/60/343772260.db2.gz RDUSZPGNBMMGMG-SNVBAGLBSA-N 0 3 225.288 1.562 10 10 BDCEHN N[C@@H](CC[NH3+])c1c(F)ccc(F)c1[O-] ZINC000306858076 351184529 /nfs/dbraw/zinc/18/45/29/351184529.db2.gz BXRZVOCCCSBSEO-ZETCQYMHSA-N 0 3 202.204 1.019 10 10 BDCEHN C[C@@H]([NH3+])Cc1ccc(O)c([O-])c1Cl ZINC000039096201 384102993 /nfs/dbraw/zinc/10/29/93/384102993.db2.gz BWORGDPGJKMRFF-RXMQYKEDSA-N 0 3 201.653 1.641 10 10 BDCEHN C[C@H]([NH2+][C@H]1CCC(=O)N[C@H]1C)c1ccccc1[O-] ZINC000282436660 384275279 /nfs/dbraw/zinc/27/52/79/384275279.db2.gz UGZZXMFPXGMMNM-NHCYSSNCSA-N 0 3 248.326 1.710 10 10 BDCEHN [NH3+][C@@H](CC(F)F)c1cccc(O)c1[O-] ZINC000575438361 387128812 /nfs/dbraw/zinc/12/88/12/387128812.db2.gz JJAJIIZCNJMLRO-LURJTMIESA-N 0 3 203.188 1.753 10 10 BDCEHN CN1CCC[C@H](Nc2ccccc2N)C1 ZINC000040715822 173047000 /nfs/dbraw/zinc/04/70/00/173047000.db2.gz OCKPUUFDVJJXFS-JTQLQIEISA-N 0 3 205.305 1.775 10 10 BDCEHN COCCC[NH2+]Cc1ccc(OC)cc1[O-] ZINC000040905963 174248528 /nfs/dbraw/zinc/24/85/28/174248528.db2.gz RPENLZQPVNMGGH-UHFFFAOYSA-N 0 3 225.288 1.527 10 10 BDCEHN COCC[NH2+][C@@H](C)c1ccc(O)cc1[O-] ZINC000019881421 174338137 /nfs/dbraw/zinc/33/81/37/174338137.db2.gz HKRCGUMGGOUPPX-QMMMGPOBSA-N 0 3 211.261 1.395 10 10 BDCEHN COc1cc2c(c([O-])c1OC)[C@@H](C)[NH2+]CC2 ZINC000003642677 175019587 /nfs/dbraw/zinc/01/95/87/175019587.db2.gz PRNZAMQMBOFSJY-SSDOTTSWSA-N 0 3 223.272 1.616 10 10 in-vitro BDCEHN COc1ccc([C@@H](C)[NH2+]Cc2cn[nH]c2)c([O-])c1 ZINC000038005983 175176985 /nfs/dbraw/zinc/17/69/85/175176985.db2.gz PDYSCCVIYCRHDA-SECBINFHSA-N 0 3 247.298 1.975 10 10 BDCEHN C[C@@H]1CN(Cc2cc(N)ccc2O)C[C@@H](C)O1 ZINC000037272119 176301064 /nfs/dbraw/zinc/30/10/64/176301064.db2.gz UEKDYCSYWMCJMV-NXEZZACHSA-N 0 3 236.315 1.584 10 10 BDCEHN C[C@H]1CN(Cc2cc(Cl)ccc2[O-])C[C@H]1[NH3+] ZINC000300047732 592501015 /nfs/dbraw/zinc/50/10/15/592501015.db2.gz FJIKTTBFKNAXJO-GZMMTYOYSA-N 0 3 240.734 1.825 10 10 BDCEHN NC[C@@H]([NH3+])c1cc(C(F)(F)F)ccc1[O-] ZINC000072200993 343069500 /nfs/dbraw/zinc/06/95/00/343069500.db2.gz QZERGLMIQNZNKG-SSDOTTSWSA-N 0 3 220.194 1.370 10 10 BDCEHN CC(C)(C)Oc1ccc([O-])c([C@@H]([NH3+])CN)c1 ZINC000072201132 343797252 /nfs/dbraw/zinc/79/72/52/343797252.db2.gz UTGZOBNFOFYNGD-JTQLQIEISA-N 0 3 224.304 1.528 10 10 BDCEHN CO[C@@H]1CCOc2ccc(N3CCNCC3)cc21 ZINC000167809696 346718288 /nfs/dbraw/zinc/71/82/88/346718288.db2.gz GTVPJNXQMCHYAB-CYBMUJFWSA-N 0 3 248.326 1.566 10 10 BDCEHN CCCN(CC)CC(=O)N(C)c1ccc(N)cc1 ZINC000037273274 169120735 /nfs/dbraw/zinc/12/07/35/169120735.db2.gz ZMLKCCUOMZPKHR-UHFFFAOYSA-N 0 3 249.358 1.964 10 10 BDCEHN [O-]c1ccccc1C[NH2+][C@@H]1CN2CCC1CC2 ZINC000019946450 183303463 /nfs/dbraw/zinc/30/34/63/183303463.db2.gz QLWXALHLFAMGBV-CYBMUJFWSA-N 0 3 232.327 1.576 10 10 BDCEHN Cc1cnn(CC[NH2+]Cc2cc(C)ccc2[O-])c1 ZINC000113338679 383976983 /nfs/dbraw/zinc/97/69/83/383976983.db2.gz HLRMKIVORUBQMF-UHFFFAOYSA-N 0 3 245.326 1.995 10 10 BDCEHN Cc1ccc([O-])c(C[NH2+]CC2CC(O)C2)c1 ZINC000084446256 384621741 /nfs/dbraw/zinc/62/17/41/384621741.db2.gz WLKHEBILGAZMLB-UHFFFAOYSA-N 0 3 221.300 1.561 10 10 BDCEHN Cc1cc(Cl)cc([C@H]([NH3+])CO)c1[O-] ZINC000072197903 384810399 /nfs/dbraw/zinc/81/03/99/384810399.db2.gz OWYHDJVYSFANOO-MRVPVSSYSA-N 0 3 201.653 1.346 10 10 BDCEHN COc1cc(F)cc([C@H]2CCC[NH2+]2)c1[O-] ZINC000072202014 384811871 /nfs/dbraw/zinc/81/18/71/384811871.db2.gz BRQUTIGTAYRMCL-SECBINFHSA-N 0 3 211.236 1.964 10 10 BDCEHN C[C@H]1OCC[C@@H]1[NH2+]Cc1ccccc1[O-] ZINC000120830285 385433219 /nfs/dbraw/zinc/43/32/19/385433219.db2.gz VEKKZVDOIXVHDV-KOLCDFICSA-N 0 3 207.273 1.659 10 10 BDCEHN CN1CCN(c2ccc(N)cc2)CC1(C)C ZINC000035064840 132337559 /nfs/dbraw/zinc/33/75/59/132337559.db2.gz PUXMXWUZKNBENK-UHFFFAOYSA-N 0 3 219.332 1.799 10 10 BDCEHN CCOC(=O)C1=Nc2ccccc2C1=[N+]=[N-] ZINC000096288844 170191932 /nfs/dbraw/zinc/19/19/32/170191932.db2.gz SFOZKABNUXAKSE-UHFFFAOYSA-N 0 3 216.220 1.364 10 10 BDCEHN CCOCCC[NH2+]Cc1cccc(O)c1[O-] ZINC000041049391 170381934 /nfs/dbraw/zinc/38/19/34/170381934.db2.gz KCWKJTKYSKEGHK-UHFFFAOYSA-N 0 3 225.288 1.614 10 10 BDCEHN CN1CCc2cc(CN[C@@H]3CCOC3)ccc21 ZINC000076679380 173169304 /nfs/dbraw/zinc/16/93/04/173169304.db2.gz UNDATSWSONTFDL-CYBMUJFWSA-N 0 3 232.327 1.557 10 10 BDCEHN COC(=O)CC[NH2+]Cc1cc(F)ccc1[O-] ZINC000083355196 173561815 /nfs/dbraw/zinc/56/18/15/173561815.db2.gz RJAXHKFTQXIVAH-UHFFFAOYSA-N 0 3 227.235 1.184 10 10 BDCEHN COc1cccc(C[NH2+][C@H]2C[C@H]2C)c1[O-] ZINC000052270966 175268174 /nfs/dbraw/zinc/26/81/74/175268174.db2.gz VRSBVXPNEHHLTK-SCZZXKLOSA-N 0 3 207.273 1.899 10 10 BDCEHN C[C@H]1NC(=O)CC[C@@H]1[NH2+]Cc1ccccc1[O-] ZINC000282253714 177393093 /nfs/dbraw/zinc/39/30/93/177393093.db2.gz GTLMIVPEIBATNH-KOLCDFICSA-N 0 3 234.299 1.149 10 10 BDCEHN [O-]c1ccccc1C[NH2+]CC1CC(O)C1 ZINC000084446167 322835516 /nfs/dbraw/zinc/83/55/16/322835516.db2.gz IZZMTCXTFOXUJU-UHFFFAOYSA-N 0 3 207.273 1.253 10 10 BDCEHN COc1ccc(N2CCN[C@@H](C)C2)cc1F ZINC000055261688 536705756 /nfs/dbraw/zinc/70/57/56/536705756.db2.gz WMOURDOCQRWVJU-VIFPVBQESA-N 0 3 224.279 1.632 10 10 BDCEHN [O-]c1ccc(F)cc1C[NH2+][C@@H]1C[C@H]1CO ZINC000308898239 632107984 /nfs/dbraw/zinc/10/79/84/632107984.db2.gz AXGNESFEFCXVSK-WCBMZHEXSA-N 0 3 211.236 1.002 10 10 BDCEHN CCC[C@H](N)C(=O)Nc1ccc(N)cc1 ZINC000309503315 633178731 /nfs/dbraw/zinc/17/87/31/633178731.db2.gz VGINBXHONZDKFQ-JTQLQIEISA-N 0 3 207.277 1.335 10 10 BDCEHN NC(=O)C1CC([NH2+][C@@H]2CCc3cccc([O-])c32)C1 ZINC000716724873 712571062 /nfs/dbraw/zinc/57/10/62/712571062.db2.gz ZZJOHHPFGSZTEA-VQXHTEKXSA-N 0 3 246.310 1.233 10 10 BDCEHN CC[C@H]([NH2+]C1CC(C(N)=O)C1)c1ccccc1[O-] ZINC000716732372 712571593 /nfs/dbraw/zinc/57/15/93/712571593.db2.gz RBUYHCYPMCUARF-CBINBANVSA-N 0 3 248.326 1.697 10 10 BDCEHN Cc1cc(Cl)c(C)c([C@@H]([NH3+])CO)c1[O-] ZINC000072198281 178061031 /nfs/dbraw/zinc/06/10/31/178061031.db2.gz MWBLPJRTGZXREH-QMMMGPOBSA-N 0 3 215.680 1.655 10 10 BDCEHN Nc1ccc(Br)c([C@@H]2CC[NH2+]2)c1[O-] ZINC000306872913 351267699 /nfs/dbraw/zinc/26/76/99/351267699.db2.gz WGVQKOJARODVFJ-ZETCQYMHSA-N 0 3 243.104 1.771 10 10 BDCEHN CCCN(Cc1ccc(N)cc1)[C@@H](C)C(N)=O ZINC000035364854 169176197 /nfs/dbraw/zinc/17/61/97/169176197.db2.gz ZLXHFDXLJLQJHK-JTQLQIEISA-N 0 3 235.331 1.355 10 10 BDCEHN CCCN(Cc1ccc(N)cc1)[C@H](CC)C(N)=O ZINC000061677743 169176327 /nfs/dbraw/zinc/17/63/27/169176327.db2.gz YSNVERPVFVGWHS-CYBMUJFWSA-N 0 3 249.358 1.745 10 10 BDCEHN [O-]c1ccccc1C[NH2+][C@H]1CN2CCC1CC2 ZINC000019946453 183302991 /nfs/dbraw/zinc/30/29/91/183302991.db2.gz QLWXALHLFAMGBV-ZDUSSCGKSA-N 0 3 232.327 1.576 10 10 BDCEHN C[C@H]([NH2+][C@@H]1CCC(=O)N[C@H]1C)c1ccccc1[O-] ZINC000282436658 384274855 /nfs/dbraw/zinc/27/48/55/384274855.db2.gz UGZZXMFPXGMMNM-JBLDHEPKSA-N 0 3 248.326 1.710 10 10 BDCEHN NC[C@@H]([NH3+])c1cc(Br)ccc1[O-] ZINC000072201253 384816107 /nfs/dbraw/zinc/81/61/07/384816107.db2.gz QINNUTRHTCDMQB-SSDOTTSWSA-N 0 3 231.093 1.113 10 10 BDCEHN COc1cc([O-])c([C@@H]2CCC[NH2+]2)c(OC)c1 ZINC000072202345 384820124 /nfs/dbraw/zinc/82/01/24/384820124.db2.gz SFYWFQKIWBNQJD-VIFPVBQESA-N 0 3 223.272 1.834 10 10 BDCEHN CC(C)CN[C@H](C(N)=O)c1ccc(N(C)C)cc1 ZINC000037946153 167013186 /nfs/dbraw/zinc/01/31/86/167013186.db2.gz DWHIBFXQURZQIR-ZDUSSCGKSA-N 0 3 249.358 1.525 10 10 BDCEHN COCC[NH2+][C@H](C)c1cc(O)ccc1[O-] ZINC000019881530 174339700 /nfs/dbraw/zinc/33/97/00/174339700.db2.gz FVVKAMRNBAQSSQ-MRVPVSSYSA-N 0 3 211.261 1.395 10 10 BDCEHN COc1ccc(CN2CC[NH2+][C@@H](C)C2)c([O-])c1 ZINC000083363731 175101526 /nfs/dbraw/zinc/10/15/26/175101526.db2.gz PHFGLYIOKFTUBX-JTQLQIEISA-N 0 3 236.315 1.195 10 10 BDCEHN C[C@H]1CN(Cc2c([O-])cccc2Cl)C[C@@H]1[NH3+] ZINC000235678790 632813063 /nfs/dbraw/zinc/81/30/63/632813063.db2.gz ROEUHOPQVGYQPW-KWQFWETISA-N 0 3 240.734 1.825 10 10 BDCEHN C[C@@H]1[C@@H]([NH3+])CCN1Cc1cc(F)ccc1[O-] ZINC000309298640 632907519 /nfs/dbraw/zinc/90/75/19/632907519.db2.gz LLFXGINCFXYSRX-KCJUWKMLSA-N 0 3 224.279 1.453 10 10 BDCEHN C[C@H]1[C@H]([NH3+])CCN1Cc1cc(F)ccc1[O-] ZINC000309298637 632907537 /nfs/dbraw/zinc/90/75/37/632907537.db2.gz LLFXGINCFXYSRX-GZMMTYOYSA-N 0 3 224.279 1.453 10 10 BDCEHN [NH3+][C@H](CO)c1cccc(OC(F)(F)F)c1[O-] ZINC000072198808 343068586 /nfs/dbraw/zinc/06/85/86/343068586.db2.gz KMTSQQCJICCHPQ-ZCFIWIBFSA-N 0 3 237.177 1.283 10 10 BDCEHN NC[C@H]([NH3+])c1c([O-])ccc2ccccc21 ZINC000072200600 343069038 /nfs/dbraw/zinc/06/90/38/343069038.db2.gz MKZQJRQOTMJVNJ-JTQLQIEISA-N 0 3 202.257 1.504 10 10 BDCEHN [NH3+][C@H](Cn1cccn1)c1ccccc1[O-] ZINC000011848820 345031525 /nfs/dbraw/zinc/03/15/25/345031525.db2.gz KOAXYXWJDXQNJX-SNVBAGLBSA-N 0 3 203.245 1.289 10 10 BDCEHN Nc1ccc(Br)c([C@H]([NH3+])CF)c1[O-] ZINC000307017273 351423219 /nfs/dbraw/zinc/42/32/19/351423219.db2.gz VXLXDLMFVDMRSJ-ZCFIWIBFSA-N 0 3 249.083 1.706 10 10 BDCEHN [N-]=[N+]=CC(=O)CCNC(=S)Nc1ccccc1 ZINC000096291066 181207671 /nfs/dbraw/zinc/20/76/71/181207671.db2.gz VDCPYZBGBKSRPP-UHFFFAOYSA-O 0 3 249.319 1.242 10 10 BDCEHN Cc1ccc(C)n1-c1cc(CN)n(C)n1 ZINC000584619534 358286189 /nfs/dbraw/zinc/28/61/89/358286189.db2.gz UAUHCMSFOFVINR-UHFFFAOYSA-N 0 3 204.277 1.286 10 10 BDCEHN [NH3+]Cc1cc(OC(F)(F)F)ccc1[O-] ZINC000038258764 364291037 /nfs/dbraw/zinc/29/10/37/364291037.db2.gz NIJPYMIFXMKSQQ-UHFFFAOYSA-N 0 3 207.151 1.750 10 10 BDCEHN [O-]c1c(O)cccc1C[NH2+]CCCn1ccnc1 ZINC000041116767 183289875 /nfs/dbraw/zinc/28/98/75/183289875.db2.gz BSAPTKYNVIFPOE-UHFFFAOYSA-N 0 3 247.298 1.474 10 10 BDCEHN Cc1ccc([O-])c(C[NH2+][C@@H]2CCC(=O)N[C@H]2C)c1 ZINC000282434976 384276696 /nfs/dbraw/zinc/27/66/96/384276696.db2.gz RPKOIDUOHXJEPS-CMPLNLGQSA-N 0 3 248.326 1.457 10 10 BDCEHN C[C@H](NC(=O)OCc1ccccc1)C(=O)C=[N+]=[N-] ZINC000575408911 387011299 /nfs/dbraw/zinc/01/12/99/387011299.db2.gz RZEABXDLVCUFJF-VIFPVBQESA-O 0 3 248.262 1.180 10 10 BDCEHN Cc1cnn(CC[NH2+]Cc2cccc(C)c2[O-])c1 ZINC000224792101 387938814 /nfs/dbraw/zinc/93/88/14/387938814.db2.gz BSZFHHWKWZLRLN-UHFFFAOYSA-N 0 3 245.326 1.995 10 10 BDCEHN CCOC(=O)CCNCc1ccc(O)c(O)c1 ZINC000045685541 170209073 /nfs/dbraw/zinc/20/90/73/170209073.db2.gz CSIVTOFRZRSUKL-UHFFFAOYSA-N 0 3 239.271 1.141 10 10 BDCEHN CCOC(=O)CC[NH2+]Cc1cccc(C)c1[O-] ZINC000083364802 170209290 /nfs/dbraw/zinc/20/92/90/170209290.db2.gz YCSAKEYCNUFMMN-UHFFFAOYSA-N 0 3 237.299 1.743 10 10 BDCEHN [NH3+][C@@H](CO)c1cc(OC(F)(F)F)ccc1[O-] ZINC000072198805 343068425 /nfs/dbraw/zinc/06/84/25/343068425.db2.gz JJTSXUIZRMJRJY-ZETCQYMHSA-N 0 3 237.177 1.283 10 10 BDCEHN CCN(CC)c1ccc([C@H]([NH3+])CN)c([O-])c1 ZINC000072201085 343069719 /nfs/dbraw/zinc/06/97/19/343069719.db2.gz SSZCECVFRVMQQR-LLVKDONJSA-N 0 3 223.320 1.197 10 10 BDCEHN Cc1cccc(C[NH2+][C@@H]2CCC(=O)N[C@H]2C)c1[O-] ZINC000281863230 179097843 /nfs/dbraw/zinc/09/78/43/179097843.db2.gz VPAYOEHNRBNOTP-CMPLNLGQSA-N 0 3 248.326 1.457 10 10 BDCEHN [NH3+][C@H](CCO)c1c([O-])ccc2ccccc21 ZINC000044232338 352222079 /nfs/dbraw/zinc/22/20/79/352222079.db2.gz OEHIZHGSHAXBCJ-LLVKDONJSA-N 0 3 217.268 1.928 10 10 BDCEHN Nc1ccc(Br)c([C@@H]([NH3+])CF)c1[O-] ZINC000307177119 353059496 /nfs/dbraw/zinc/05/94/96/353059496.db2.gz VXLXDLMFVDMRSJ-LURJTMIESA-N 0 3 249.083 1.706 10 10 BDCEHN Oc1cccc(CNCc2cn[nH]c2)c1O ZINC000041049442 183290869 /nfs/dbraw/zinc/29/08/69/183290869.db2.gz IHRHKSKFMZLGMI-UHFFFAOYSA-N 0 3 219.244 1.111 10 10 BDCEHN [O-]c1ccccc1C[NH2+]CCN1CCCCC1 ZINC000049574477 183303701 /nfs/dbraw/zinc/30/37/01/183303701.db2.gz PNHUAUOEQCYIMZ-UHFFFAOYSA-N 0 3 234.343 1.968 10 10 BDCEHN [O-]c1ccccc1C[NH2+][C@@H]1CCC[C@H](O)C1 ZINC000037165064 183303840 /nfs/dbraw/zinc/30/38/40/183303840.db2.gz CLVFNBRIOCWJEX-NEPJUHHUSA-N 0 3 221.300 1.785 10 10 BDCEHN [O-]c1ccccc1C[NH2+]C[C@H]1CCC[C@H]1O ZINC000084228024 183304147 /nfs/dbraw/zinc/30/41/47/183304147.db2.gz LOJOXOOXHQVLSA-DGCLKSJQSA-N 0 3 221.300 1.643 10 10 BDCEHN Cc1cccc(C[NH2+]CC2CC(O)C2)c1[O-] ZINC000165169521 384022874 /nfs/dbraw/zinc/02/28/74/384022874.db2.gz CYAUKCIUWAERDP-UHFFFAOYSA-N 0 3 221.300 1.561 10 10 BDCEHN Cc1ccc([O-])c(C[NH2+][C@H]2CCC(=O)N[C@@H]2C)c1 ZINC000282434978 384275225 /nfs/dbraw/zinc/27/52/25/384275225.db2.gz RPKOIDUOHXJEPS-PWSUYJOCSA-N 0 3 248.326 1.457 10 10 BDCEHN C[C@H]1CN(c2ccc3c(c2)OCCO3)CCN1 ZINC000054348301 132364076 /nfs/dbraw/zinc/36/40/76/132364076.db2.gz MDXZBXLPZOYLQU-JTQLQIEISA-N 0 3 234.299 1.256 10 10 BDCEHN CCOC(=O)CC[NH2+]Cc1cccc(O)c1[O-] ZINC000045689038 170209433 /nfs/dbraw/zinc/20/94/33/170209433.db2.gz XAUALOWFHXBINS-UHFFFAOYSA-N 0 3 239.271 1.141 10 10 BDCEHN CNC(=O)C[NH2+][C@H](C)c1ccc(C)cc1[O-] ZINC000037224709 173278053 /nfs/dbraw/zinc/27/80/53/173278053.db2.gz SANVYRJLAVKRPE-SECBINFHSA-N 0 3 222.288 1.097 10 10 BDCEHN COCCC[NH2+]Cc1cccc(O)c1[O-] ZINC000041049395 174248712 /nfs/dbraw/zinc/24/87/12/174248712.db2.gz GBZCJYAJFOAVBU-UHFFFAOYSA-N 0 3 211.261 1.224 10 10 BDCEHN COCCNCc1cc(F)c(N(C)C)c(F)c1 ZINC000062734871 174335049 /nfs/dbraw/zinc/33/50/49/174335049.db2.gz LMEVSZUETDIESZ-UHFFFAOYSA-N 0 3 244.285 1.767 10 10 BDCEHN C[C@@H](N)C(=O)N(C)[C@@H](C)c1ccccc1O ZINC000037826517 176025137 /nfs/dbraw/zinc/02/51/37/176025137.db2.gz KHVVSTKHICIVNV-BDAKNGLRSA-N 0 3 222.288 1.259 10 10 BDCEHN C[C@@H]1CNC[C@@H](c2ccc(O)c(O)c2)O1 ZINC000033639348 176328841 /nfs/dbraw/zinc/32/88/41/176328841.db2.gz HEISVMTVCWTFNN-HQJQHLMTSA-N 0 3 209.245 1.147 10 10 BDCEHN C[C@@H]1CN(Cc2cc(N)ccc2O)C[C@H](C)O1 ZINC000037272115 177260758 /nfs/dbraw/zinc/26/07/58/177260758.db2.gz UEKDYCSYWMCJMV-AOOOYVTPSA-N 0 3 236.315 1.584 10 10 BDCEHN [NH3+]C[C@@H]1CCCN1Cc1cc(F)ccc1[O-] ZINC000220305993 592299878 /nfs/dbraw/zinc/29/98/78/592299878.db2.gz SQGNTHRSYZZBOD-NSHDSACASA-N 0 3 224.279 1.454 10 10 BDCEHN C[C@@H]1CN(Cc2cc(F)ccc2[O-])C[C@@H]1[NH3+] ZINC000235348403 635573532 /nfs/dbraw/zinc/57/35/32/635573532.db2.gz ZDRICQJKBPTZCJ-KCJUWKMLSA-N 0 3 224.279 1.310 10 10 BDCEHN COC1CC([NH2+]Cc2cc(F)ccc2[O-])C1 ZINC000230689903 641087758 /nfs/dbraw/zinc/08/77/58/641087758.db2.gz JTLMXRHDDTWNHC-UHFFFAOYSA-N 0 3 225.263 1.798 10 10 BDCEHN COCC1CC([NH2+]Cc2ccccc2[O-])C1 ZINC000713917327 712472758 /nfs/dbraw/zinc/47/27/58/712472758.db2.gz NWCCLQIAIYPTPB-UHFFFAOYSA-N 0 3 221.300 1.907 10 10 BDCEHN [O-]c1cccc2c1[C@H]([NH2+][C@H]1CCOC[C@H]1O)CC2 ZINC000706726488 712153507 /nfs/dbraw/zinc/15/35/07/712153507.db2.gz BSQITMFZXUSZIA-DMDPSCGWSA-N 0 3 249.310 1.119 10 10 BDCEHN CCN(CC)c1ccc([C@@H]([NH3+])CO)c([O-])c1 ZINC000072198500 343069029 /nfs/dbraw/zinc/06/90/29/343069029.db2.gz ACOCNCFXRPTYOC-NSHDSACASA-N 0 3 224.304 1.231 10 10 BDCEHN C[NH+](C)Cc1cc2c(cc1[O-])CCC(=O)N2 ZINC000039098237 343382263 /nfs/dbraw/zinc/38/22/63/343382263.db2.gz AIYJEVVEFPRIMM-UHFFFAOYSA-N 0 3 220.272 1.339 10 10 BDCEHN Cc1cc(Cl)cc([C@H]([NH3+])CCO)c1[O-] ZINC000044233343 344989149 /nfs/dbraw/zinc/98/91/49/344989149.db2.gz IVMXBZOPGPBXSI-SECBINFHSA-N 0 3 215.680 1.736 10 10 BDCEHN Cc1nccn1C[C@@H]([NH3+])c1ccccc1[O-] ZINC000011848617 180265007 /nfs/dbraw/zinc/26/50/07/180265007.db2.gz YSXGTNRFUMGTNO-LLVKDONJSA-N 0 3 217.272 1.597 10 10 BDCEHN Cc1nccn1C[C@@H](N)c1ccc(O)c(O)c1 ZINC000011848621 180265305 /nfs/dbraw/zinc/26/53/05/180265305.db2.gz SBPVQEKBLHPLJY-SNVBAGLBSA-N 0 3 233.271 1.303 10 10 BDCEHN Oc1cc2c(cc1CNCc1cn[nH]c1)OCO2 ZINC000042880265 183261901 /nfs/dbraw/zinc/26/19/01/183261901.db2.gz CYOUYWOWRCPKHP-UHFFFAOYSA-N 0 3 247.254 1.134 10 10 BDCEHN Cc1cc(Br)cc(C[NH3+])c1[O-] ZINC000156818093 385108943 /nfs/dbraw/zinc/10/89/43/385108943.db2.gz GRZGBGFSIKBFAL-UHFFFAOYSA-N 0 3 216.078 1.922 10 10 BDCEHN c1cc(N2CCNCC2)ccc1O[C@H]1CCOC1 ZINC000070072068 132391048 /nfs/dbraw/zinc/39/10/48/132391048.db2.gz QBZQKQLBWXOACV-AWEZNQCLSA-N 0 3 248.326 1.264 10 10 BDCEHN CCOC(=O)CC[NH2+]Cc1cc(C)ccc1[O-] ZINC000071408801 170208725 /nfs/dbraw/zinc/20/87/25/170208725.db2.gz ZDIXWBRZDNSMKD-UHFFFAOYSA-N 0 3 237.299 1.743 10 10 BDCEHN C[C@@H]1CN(CCc2ccc(N)cc2)C[C@@H](C)O1 ZINC000020071827 176294365 /nfs/dbraw/zinc/29/43/65/176294365.db2.gz MVOJGFBTRPXOFC-VXGBXAGGSA-N 0 3 234.343 1.921 10 10 BDCEHN NCC[C@@H]([NH3+])c1ccc(Br)cc1[O-] ZINC000306872338 351268062 /nfs/dbraw/zinc/26/80/62/351268062.db2.gz UWQDANSATBPWSI-MRVPVSSYSA-N 0 3 245.120 1.503 10 10 BDCEHN Cc1cccc(C[NH2+]C[C@H]2CCC[C@H]2O)c1[O-] ZINC000124848794 358528278 /nfs/dbraw/zinc/52/82/78/358528278.db2.gz RMVHUHXZIBJQJR-DGCLKSJQSA-N 0 3 235.327 1.951 10 10 BDCEHN C[C@@H](CCN(C)C)[NH2+]Cc1cccc(F)c1[O-] ZINC000158739454 384287783 /nfs/dbraw/zinc/28/77/83/384287783.db2.gz ZZVKZIVAMOXOKI-JTQLQIEISA-N 0 3 240.322 1.961 10 10 BDCEHN C[C@H](CCN(C)C)[NH2+]Cc1cccc(F)c1[O-] ZINC000158739597 384288446 /nfs/dbraw/zinc/28/84/46/384288446.db2.gz ZZVKZIVAMOXOKI-SNVBAGLBSA-N 0 3 240.322 1.961 10 10 BDCEHN [NH3+][C@@H](CC(F)F)c1ccc(O)c(O)c1[O-] ZINC000575437799 387111214 /nfs/dbraw/zinc/11/12/14/387111214.db2.gz UWZJCMFXHOJQLI-YFKPBYRVSA-N 0 3 219.187 1.458 10 10 BDCEHN CCN1CC[C@@H](Oc2ccc(N)cc2)C1 ZINC000039101090 170014486 /nfs/dbraw/zinc/01/44/86/170014486.db2.gz XWRKRSUTFXAMKT-GFCCVEGCSA-N 0 3 206.289 1.742 10 10 BDCEHN CCNC(=O)C[NH2+][C@@H](C)c1ccc(C)cc1[O-] ZINC000036780251 170065162 /nfs/dbraw/zinc/06/51/62/170065162.db2.gz QMQDBTMEVCZELJ-JTQLQIEISA-N 0 3 236.315 1.487 10 10 BDCEHN CCNC(=O)CN[C@H](C)c1cc(C)ccc1O ZINC000036780486 170065725 /nfs/dbraw/zinc/06/57/25/170065725.db2.gz GQDDWLURSMNWME-SNVBAGLBSA-N 0 3 236.315 1.487 10 10 BDCEHN CN1CCN(CCc2ccc(N)cc2)CC1(C)C ZINC000104135818 173081877 /nfs/dbraw/zinc/08/18/77/173081877.db2.gz STIVTUGCJNLYPC-UHFFFAOYSA-N 0 3 247.386 1.837 10 10 BDCEHN CN1CC[C@@H](C[NH2+]Cc2ccccc2[O-])C1 ZINC000037484667 173118518 /nfs/dbraw/zinc/11/85/18/173118518.db2.gz VKILTNSLHJYYIF-NSHDSACASA-N 0 3 220.316 1.434 10 10 BDCEHN COc1ccc(C[NH2+]C(C)(C)CO)c([O-])c1 ZINC000040906019 175106007 /nfs/dbraw/zinc/10/60/07/175106007.db2.gz JDKBZCOGHWKWDW-UHFFFAOYSA-N 0 3 225.288 1.261 10 10 BDCEHN C[C@@H]1CN(Cc2cc(N)ccc2O)[C@H](C)CO1 ZINC000035782543 176301018 /nfs/dbraw/zinc/30/10/18/176301018.db2.gz NQKBMSMKAQIKNQ-NXEZZACHSA-N 0 3 236.315 1.584 10 10 BDCEHN C[C@H]([NH2+]Cc1c([O-])ccc2ccccc21)C(N)=O ZINC000035793771 176873174 /nfs/dbraw/zinc/87/31/74/176873174.db2.gz MDEFIHBJOQQZIL-VIFPVBQESA-N 0 3 244.294 1.509 10 10 BDCEHN C[C@@H]([NH2+]C[C@H](C)O)c1cc(O)ccc1[O-] ZINC000035601861 176991460 /nfs/dbraw/zinc/99/14/60/176991460.db2.gz AQAZSIDAGHBNHT-JGVFFNPUSA-N 0 3 211.261 1.129 10 10 BDCEHN C[C@H]1C[C@@H]1[NH2+]Cc1cc2c(cc1[O-])OCO2 ZINC000052275385 177349876 /nfs/dbraw/zinc/34/98/76/177349876.db2.gz SQVHRDAAIGROMQ-CBAPKCEASA-N 0 3 221.256 1.619 10 10 BDCEHN COc1ccc(N2CCN[C@@H](C)C2)c(OC)c1 ZINC000055232338 536705348 /nfs/dbraw/zinc/70/53/48/536705348.db2.gz KZDXFFBBPZJKOO-JTQLQIEISA-N 0 3 236.315 1.502 10 10 BDCEHN C[C@H]([NH2+]C[C@H]1CC(=O)N(C)C1)c1ccccc1[O-] ZINC000723570311 711518553 /nfs/dbraw/zinc/51/85/53/711518553.db2.gz FAOAYSMNDHDJHH-WDEREUQCSA-N 0 3 248.326 1.521 10 10 BDCEHN C[C@H]([NH2+][C@@H]1CCOC[C@@H]1O)c1ccccc1[O-] ZINC000706758075 712154094 /nfs/dbraw/zinc/15/40/94/712154094.db2.gz UCYPRVWXPPAQMV-NDMJEZRESA-N 0 3 237.299 1.193 10 10 BDCEHN