smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc2[nH]c(N3CC[NH2+]CC3)ncc-2c1=O ZINC000000013627 535784534 /nfs/dbraw/zinc/78/45/34/535784534.db2.gz SJEYIDQUMDYXNS-UHFFFAOYSA-N 1 0 247.302 -0.138 50 0 BBAARO Cc1cc(=O)n(C)c(=O)n1CC[NH+](C)C ZINC000000032760 631289489 /nfs/dbraw/zinc/28/94/89/631289489.db2.gz PMSRPBCMNWKFFT-UHFFFAOYSA-N 1 0 211.265 -0.583 50 0 BBAARO NNc1nc(N2CCOCC2)c(F)c[nH+]1 ZINC000000039725 132312537 /nfs/dbraw/zinc/31/25/37/132312537.db2.gz GUQPHPDSFPNIPH-UHFFFAOYSA-N 1 0 213.216 -0.262 50 0 BBAARO NS(=O)(=O)c1ccc(CC[NH3+])cc1 ZINC000000056629 383821992 /nfs/dbraw/zinc/82/19/92/383821992.db2.gz FXNSVEQMUYPYJS-UHFFFAOYSA-N 1 0 200.263 -0.165 50 0 in-vivo BBAARO O=C1CNC(=S)N1CCc1c[nH]cn1 ZINC000000076829 342672883 /nfs/dbraw/zinc/67/28/83/342672883.db2.gz SSHDDIHPSDMDRB-UHFFFAOYSA-N 1 0 210.262 -0.331 50 0 BBAARO [NH3+]C(CO)(CO)COCc1ccccc1 ZINC000000122448 181323022 /nfs/dbraw/zinc/32/30/22/181323022.db2.gz DTNHKTAMUGDRNG-UHFFFAOYSA-N 1 0 211.261 -0.115 50 0 BBAARO C[NH+]1CCN(c2nc3ncnc(N)c3[nH]2)CC1 ZINC000000130101 173094713 /nfs/dbraw/zinc/09/47/13/173094713.db2.gz LUTGCGULTKTAQZ-UHFFFAOYSA-N 1 0 233.279 -0.313 50 0 BBAARO C[NH+](C)CCCN1CNC(=S)NC1 ZINC000000180366 383842399 /nfs/dbraw/zinc/84/23/99/383842399.db2.gz ZTXHKEFNJGYORS-UHFFFAOYSA-N 1 0 202.327 -0.367 50 0 BBAARO C[NH+]1CCN(c2cc(N)nc(N)n2)CC1 ZINC000000205303 536419632 /nfs/dbraw/zinc/41/96/32/536419632.db2.gz RBHNSRTVBDSNLG-UHFFFAOYSA-N 1 0 208.269 -0.607 50 0 in-vivo BBAARO CC[NH+]1CCC2(CC1)NC(CO)(CO)CO2 ZINC000000214770 345724721 /nfs/dbraw/zinc/72/47/21/345724721.db2.gz IMUXYDQGHXGNFX-UHFFFAOYSA-N 1 0 230.308 -0.858 50 0 BBAARO CC(C)[NH+]1CCC2(CC1)NC(CO)(CO)CO2 ZINC000000214774 188099489 /nfs/dbraw/zinc/09/94/89/188099489.db2.gz XTXJTKRCPATEDA-UHFFFAOYSA-N 1 0 244.335 -0.470 50 0 BBAARO [NH3+]C1(CO)COC(c2ccncc2)OC1 ZINC000000227782 181332878 /nfs/dbraw/zinc/33/28/78/181332878.db2.gz DTPWMXGBDLTUFA-UHFFFAOYSA-N 1 0 210.233 -0.183 50 0 BBAARO CC[NH+](CC)CCn1c(OC)cc(=O)[nH]c1=O ZINC000000247613 342681279 /nfs/dbraw/zinc/68/12/79/342681279.db2.gz IXZIMDQDTJRELR-UHFFFAOYSA-N 1 0 241.291 -0.113 50 0 BBAARO Cn1nnc([C@H](O)C[NH+]2CCCCC2)n1 ZINC000000248343 383847650 /nfs/dbraw/zinc/84/76/50/383847650.db2.gz NCBVSLOXTMCZBR-MRVPVSSYSA-N 1 0 211.269 -0.271 50 0 BBAARO OCC[NH+]1CCOCCOCCOCC1 ZINC000000254786 183075363 /nfs/dbraw/zinc/07/53/63/183075363.db2.gz RBXXDEGANOJRCD-UHFFFAOYSA-N 1 0 219.281 -0.656 50 0 BBAARO Nn1cn[n+](CC(=O)c2ccccc2)c1 ZINC000000262283 342681526 /nfs/dbraw/zinc/68/15/26/342681526.db2.gz GCPOUIZZAOLTHU-UHFFFAOYSA-N 1 0 203.225 -0.233 50 0 BBAARO Cc1ncc(C[n+]2cccc(C(N)=O)c2)c(N)n1 ZINC000000263508 180162993 /nfs/dbraw/zinc/16/29/93/180162993.db2.gz ZAUMFMXZKHNSAQ-UHFFFAOYSA-O 1 0 244.278 -0.198 50 0 BBAARO CC(=O)NC1(NC(C)=O)CC[NH+](C)CC1 ZINC000000268611 346406376 /nfs/dbraw/zinc/40/63/76/346406376.db2.gz ZMQWESMITKWSJO-UHFFFAOYSA-N 1 0 213.281 -0.320 50 0 BBAARO OCC[NH+](CCO)CCOc1ccncc1 ZINC000000383847 344740387 /nfs/dbraw/zinc/74/03/87/344740387.db2.gz QRWGXMQTMOPKOU-UHFFFAOYSA-N 1 0 226.276 -0.253 50 0 BBAARO C[n+]1ccc(C(=O)N2CCOCC2)cc1 ZINC000000390308 191117198 /nfs/dbraw/zinc/11/71/98/191117198.db2.gz RETIJHCJEIWIOW-UHFFFAOYSA-N 1 0 207.253 -0.017 50 0 BBAARO CN(C)C(ON1C(=O)CCC1=O)=[N+](C)C ZINC000000391932 172393008 /nfs/dbraw/zinc/39/30/08/172393008.db2.gz ODXHUWJUMGZKQQ-UHFFFAOYSA-N 1 0 214.245 -0.171 50 0 BBAARO O=CNN1C=[N+](Cc2ccccc2)NC1 ZINC000000401330 383864645 /nfs/dbraw/zinc/86/46/45/383864645.db2.gz WWMKXGNOJYLRGO-UHFFFAOYSA-O 1 0 205.241 -0.334 50 0 BBAARO Cc1cc(NN)[nH+]c(N2CCOCC2)n1 ZINC000000520034 178177751 /nfs/dbraw/zinc/17/77/51/178177751.db2.gz NCFGPFSUOVBPSO-UHFFFAOYSA-N 1 0 209.253 -0.093 50 0 BBAARO CN(C)C(=O)CSc1nnc(CC[NH3+])o1 ZINC000000533041 172373705 /nfs/dbraw/zinc/37/37/05/172373705.db2.gz KOBUSMLPRGWIJN-UHFFFAOYSA-N 1 0 230.293 -0.249 50 0 BBAARO NC(=[NH2+])NCc1n[nH]c(=O)c2ccccc12 ZINC000000538258 181190670 /nfs/dbraw/zinc/19/06/70/181190670.db2.gz MSDPSZWRRYDFJT-UHFFFAOYSA-N 1 0 217.232 -0.094 50 0 BBAARO CN(C)c1cc[n+](Cc2cc(=O)[nH]c(=O)[nH]2)cc1 ZINC000000984066 350969269 /nfs/dbraw/zinc/96/92/69/350969269.db2.gz BFEXJKQQOVZDII-UHFFFAOYSA-O 1 0 247.278 -0.535 50 0 BBAARO NC(=O)CSc1nnc(CC[NH3+])o1 ZINC000001272588 386203425 /nfs/dbraw/zinc/20/34/25/386203425.db2.gz NGJAJNWLQMFULT-UHFFFAOYSA-N 1 0 202.239 -0.852 50 0 BBAARO CCOc1nc(N2CCOCC2)nc(NN)[nH+]1 ZINC000001446086 132314240 /nfs/dbraw/zinc/31/42/40/132314240.db2.gz IDPYWLVLRVPPMZ-UHFFFAOYSA-N 1 0 240.267 -0.608 50 0 BBAARO CCOC(=O)[C@@H](N)CCCNC(N)=[NH2+] ZINC000001529192 170252524 /nfs/dbraw/zinc/25/25/24/170252524.db2.gz AKGWUHIOEVNNPC-LURJTMIESA-N 1 0 202.258 -0.860 50 0 in-vitro BBAARO CN(C)C(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] ZINC000001529718 172353516 /nfs/dbraw/zinc/35/35/16/172353516.db2.gz YDGMGEXADBMOMJ-LURJTMIESA-N 1 0 202.258 -0.736 50 0 endogenous,in-man BBAARO CCCNC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] ZINC000001546170 169211741 /nfs/dbraw/zinc/21/17/41/169211741.db2.gz AOMXURITGZJPKB-ZETCQYMHSA-N 1 0 216.285 -0.298 50 0 in-vivo BBAARO CC(C)[C@@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000001572037 167428601 /nfs/dbraw/zinc/42/86/01/167428601.db2.gz YQAIUOWPSUOINN-RKDXNWHRSA-N 1 0 245.323 -0.332 50 0 endogenous,in-man BBAARO CC(C)[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000001572038 342703653 /nfs/dbraw/zinc/70/36/53/342703653.db2.gz YQAIUOWPSUOINN-IUCAKERBSA-N 1 0 245.323 -0.332 50 0 endogenous,in-man BBAARO NC(=O)[C@@H](Cc1ccccc1)NC(=O)C[NH3+] ZINC000001575522 181354030 /nfs/dbraw/zinc/35/40/30/181354030.db2.gz PSPZOKPNYCSKSW-SECBINFHSA-N 1 0 221.260 -0.842 50 0 BBAARO CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(N)=O ZINC000001578637 350412839 /nfs/dbraw/zinc/41/28/39/350412839.db2.gz YXGZZYSVTBYGNJ-BQBZGAKWSA-N 1 0 201.270 -0.650 50 0 BBAARO [NH3+]CC(=O)NCC(=O)OCc1ccccc1 ZINC000001583489 181351760 /nfs/dbraw/zinc/35/17/60/181351760.db2.gz VJQSKANWSASIPI-UHFFFAOYSA-N 1 0 222.244 -0.195 50 0 BBAARO NC(=O)[C@H](Cc1ccccc1)NC(=O)C[NH3+] ZINC000001605336 181354560 /nfs/dbraw/zinc/35/45/60/181354560.db2.gz PSPZOKPNYCSKSW-VIFPVBQESA-N 1 0 221.260 -0.842 50 0 BBAARO COC(=O)[C@@H](CC(C)C)NC(=O)C[NH3+] ZINC000001605391 346210812 /nfs/dbraw/zinc/21/08/12/346210812.db2.gz DMSCTMUXQVMOJE-SSDOTTSWSA-N 1 0 202.254 -0.351 50 0 BBAARO C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000001607158 342705795 /nfs/dbraw/zinc/70/57/95/342705795.db2.gz XYRNVSZCHSXALY-WPRPVWTQSA-N 1 0 235.287 -0.454 50 0 BBAARO Cc1nnc(=O)[nH]c1NCCC[NH+](C)C ZINC000001748290 384451526 /nfs/dbraw/zinc/45/15/26/384451526.db2.gz IKJHGLXEIXYJSC-UHFFFAOYSA-N 1 0 211.269 -0.163 50 0 BBAARO CCOC(=O)[C@@H](CCSC)NC(=O)C[NH3+] ZINC000001821446 170251509 /nfs/dbraw/zinc/25/15/09/170251509.db2.gz ZBKUMGBVZLQGRO-SSDOTTSWSA-N 1 0 234.321 -0.254 50 0 BBAARO CCOC(=O)[C@H](CCSC)NC(=O)C[NH3+] ZINC000001821447 170273284 /nfs/dbraw/zinc/27/32/84/170273284.db2.gz ZBKUMGBVZLQGRO-ZETCQYMHSA-N 1 0 234.321 -0.254 50 0 BBAARO CCC[NH2+]CCCn1ccc(=O)[nH]c1=O ZINC000002139240 169258274 /nfs/dbraw/zinc/25/82/74/169258274.db2.gz IGHRRSYNMNYEPY-UHFFFAOYSA-N 1 0 211.265 -0.074 50 0 BBAARO CCOC(=O)CNC(=O)[C@H]([NH3+])CCSC ZINC000002166430 170223657 /nfs/dbraw/zinc/22/36/57/170223657.db2.gz CSNCNQVYZGYQLG-SSDOTTSWSA-N 1 0 234.321 -0.254 50 0 BBAARO CCOC(=O)CNC(=O)[C@@H]([NH3+])CCSC ZINC000002166431 170223239 /nfs/dbraw/zinc/22/32/39/170223239.db2.gz CSNCNQVYZGYQLG-ZETCQYMHSA-N 1 0 234.321 -0.254 50 0 BBAARO CCC[C@@H]([NH3+])C(=O)N[C@@H](C)C(=O)OC ZINC000002172688 169390472 /nfs/dbraw/zinc/39/04/72/169390472.db2.gz DURUYBUJVCFRTP-NKWVEPMBSA-N 1 0 202.254 -0.209 50 0 BBAARO CCC[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)OC ZINC000002172691 169390695 /nfs/dbraw/zinc/39/06/95/169390695.db2.gz DURUYBUJVCFRTP-RNFRBKRXSA-N 1 0 202.254 -0.209 50 0 BBAARO CN(C)C1=[NH+][C@@H]2CS(=O)(=O)C[C@H]2S1 ZINC000002214447 388466560 /nfs/dbraw/zinc/46/65/60/388466560.db2.gz VLCXNMQRBZONFX-PHDIDXHHSA-N 1 0 220.319 -0.184 50 0 BBAARO CN(C)C1=[NH+][C@@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000002214448 388466693 /nfs/dbraw/zinc/46/66/93/388466693.db2.gz VLCXNMQRBZONFX-RITPCOANSA-N 1 0 220.319 -0.184 50 0 BBAARO COC(=O)[C@H](CCCC[NH3+])NC(C)=O ZINC000002242724 173794787 /nfs/dbraw/zinc/79/47/87/173794787.db2.gz HHOLXTXLQMKUGJ-QMMMGPOBSA-N 1 0 202.254 -0.207 50 0 in-vitro BBAARO CCCCOC[C@H](O)C[NH+](CCO)CCO ZINC000002294701 342718206 /nfs/dbraw/zinc/71/82/06/342718206.db2.gz CBMWZUURFBPULI-LLVKDONJSA-N 1 0 235.324 -0.549 50 0 BBAARO CCCCOC[C@@H](O)C[NH+](CCO)CCO ZINC000002294702 342718192 /nfs/dbraw/zinc/71/81/92/342718192.db2.gz CBMWZUURFBPULI-NSHDSACASA-N 1 0 235.324 -0.549 50 0 BBAARO CC(C)NC(=O)C(=O)NCC[NH+](C)C ZINC000002318159 167037609 /nfs/dbraw/zinc/03/76/09/167037609.db2.gz LTTIIVRNUPXKFI-UHFFFAOYSA-N 1 0 201.270 -0.811 50 0 BBAARO CN(C)S(=O)(=O)N(C)C1CC[NH+](C)CC1 ZINC000002329302 369119066 /nfs/dbraw/zinc/11/90/66/369119066.db2.gz DXPOUKMBLZPFBO-UHFFFAOYSA-N 1 0 235.353 -0.181 50 0 BBAARO [NH3+]CCNC1=NS(=O)(=O)c2ccccc21 ZINC000002379963 181395786 /nfs/dbraw/zinc/39/57/86/181395786.db2.gz VJWYGEVHEKWEQZ-UHFFFAOYSA-N 1 0 225.273 -0.316 50 0 BBAARO O=S1(=O)CC[C@@H]([NH2+]C[C@@H]2CCCO2)C1 ZINC000002458657 342721104 /nfs/dbraw/zinc/72/11/04/342721104.db2.gz FKPZYRCJJKDBAX-BDAKNGLRSA-N 1 0 219.306 -0.058 50 0 BBAARO O=S1(=O)CC[C@@H]([NH2+]C[C@H]2CCCO2)C1 ZINC000002458658 342720997 /nfs/dbraw/zinc/72/09/97/342720997.db2.gz FKPZYRCJJKDBAX-RKDXNWHRSA-N 1 0 219.306 -0.058 50 0 BBAARO CN1CCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000002513493 173064850 /nfs/dbraw/zinc/06/48/50/173064850.db2.gz GDHWXQQENDWPIY-UHFFFAOYSA-N 1 0 211.309 -0.240 50 0 BBAARO C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000002522662 342722512 /nfs/dbraw/zinc/72/25/12/342722512.db2.gz QXRNAOYBCYVZCD-BQBZGAKWSA-N 1 0 217.269 -0.968 50 0 endogenous,in-man BBAARO CC(C)(C)OC(=O)[C@@H](N)CCCNC(N)=[NH2+] ZINC000002526290 342722494 /nfs/dbraw/zinc/72/24/94/342722494.db2.gz HMSGZWJOSYQSCP-ZETCQYMHSA-N 1 0 230.312 -0.081 50 0 BBAARO Cn1cc(Cl)c(C(=O)NCC[NH3+])n1 ZINC000002537871 342723349 /nfs/dbraw/zinc/72/33/49/342723349.db2.gz JCMLRLBYCHWOJV-UHFFFAOYSA-N 1 0 202.645 -0.238 50 0 BBAARO [NH3+]CCNC(=O)Cn1ccc(C(F)(F)F)n1 ZINC000002537896 181394064 /nfs/dbraw/zinc/39/40/64/181394064.db2.gz SLZZQFWMEWGLIU-UHFFFAOYSA-N 1 0 236.197 -0.023 50 0 BBAARO Cc1c(C)n2c(C[NH3+])c(C)c(=O)n2c1=O ZINC000002553928 342723715 /nfs/dbraw/zinc/72/37/15/342723715.db2.gz WLADQYKRYSPMME-UHFFFAOYSA-N 1 0 207.233 -0.419 50 0 BBAARO COC(=O)[C@H](CC(C)C)NC(=O)C[NH3+] ZINC000002556606 342723966 /nfs/dbraw/zinc/72/39/66/342723966.db2.gz DMSCTMUXQVMOJE-ZETCQYMHSA-N 1 0 202.254 -0.351 50 0 BBAARO CC(C)(C)OC(=O)CC[C@H]([NH3+])C(N)=O ZINC000002560743 342724273 /nfs/dbraw/zinc/72/42/73/342724273.db2.gz BRWIPGSUTYVUBF-LURJTMIESA-N 1 0 202.254 -0.079 50 0 BBAARO [NH3+]CCNS(=O)(=O)c1ccccc1 ZINC000002574208 181396184 /nfs/dbraw/zinc/39/61/84/181396184.db2.gz JVFJSUCEQDCCAH-UHFFFAOYSA-N 1 0 200.263 -0.076 50 0 BBAARO O=C([C@@H]1CCC[NH2+]C1)N1CCC(O)CC1 ZINC000002576114 342725274 /nfs/dbraw/zinc/72/52/74/342725274.db2.gz UBNDKFIAPLMLBO-SECBINFHSA-N 1 0 212.293 -0.031 50 0 BBAARO CNC(=O)[C@H](CCCC[NH3+])NC(C)=O ZINC000002584606 173304884 /nfs/dbraw/zinc/30/48/84/173304884.db2.gz FECUPDBTEVPIIE-QMMMGPOBSA-N 1 0 201.270 -0.634 50 0 BBAARO COC(=O)CC[NH+]1CCC(C(N)=O)CC1 ZINC000002633256 173551474 /nfs/dbraw/zinc/55/14/74/173551474.db2.gz DFORLHKMYGSLEU-UHFFFAOYSA-N 1 0 214.265 -0.253 50 0 BBAARO Cn1cnnc1SCC[NH2+]CCO ZINC000002638976 527528876 /nfs/dbraw/zinc/52/88/76/527528876.db2.gz BZRKSPMONLVCAX-UHFFFAOYSA-N 1 0 202.283 -0.511 50 0 BBAARO OCC[N@@H+](Cc1ccccc1)C[C@H](O)CO ZINC000002651817 183070665 /nfs/dbraw/zinc/07/06/65/183070665.db2.gz YJGOFSMFFFGRGJ-LBPRGKRZSA-N 1 0 225.288 -0.166 50 0 BBAARO OCC[N@@H+](Cc1ccccc1)C[C@@H](O)CO ZINC000002651819 183069150 /nfs/dbraw/zinc/06/91/50/183069150.db2.gz YJGOFSMFFFGRGJ-GFCCVEGCSA-N 1 0 225.288 -0.166 50 0 BBAARO CC[NH+](CC)CCn1c(N)cc(=O)[nH]c1=O ZINC000002654625 371623428 /nfs/dbraw/zinc/62/34/28/371623428.db2.gz MBTWZJYJSFGGHG-UHFFFAOYSA-N 1 0 226.280 -0.539 50 0 BBAARO C[NH+](C)CCCNC(=O)N1CCOCC1 ZINC000002750330 488009836 /nfs/dbraw/zinc/00/98/36/488009836.db2.gz NYCKEWZSCGKDBE-UHFFFAOYSA-N 1 0 215.297 -0.020 50 0 BBAARO COc1ccc(S(=O)(=O)NCC[NH3+])cc1 ZINC000002832655 175174563 /nfs/dbraw/zinc/17/45/63/175174563.db2.gz DXJTYJVSEICHGS-UHFFFAOYSA-N 1 0 230.289 -0.068 50 0 BBAARO C[C@@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000003014479 342729772 /nfs/dbraw/zinc/72/97/72/342729772.db2.gz QXRNAOYBCYVZCD-RQJHMYQMSA-N 1 0 217.269 -0.968 50 0 endogenous,in-man BBAARO C[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000003014482 342729768 /nfs/dbraw/zinc/72/97/68/342729768.db2.gz QXRNAOYBCYVZCD-NKWVEPMBSA-N 1 0 217.269 -0.968 50 0 endogenous,in-man BBAARO C[C@@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000003014483 342729798 /nfs/dbraw/zinc/72/97/98/342729798.db2.gz QXRNAOYBCYVZCD-RNFRBKRXSA-N 1 0 217.269 -0.968 50 0 endogenous,in-man BBAARO NN1C(=[NH2+])S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000003124783 181207897 /nfs/dbraw/zinc/20/78/97/181207897.db2.gz PNKBMYSSZZRQHP-IUYQGCFVSA-N 1 0 207.280 -0.991 50 0 BBAARO CC(C)(C)[NH2+]C[C@]1(CO)SC(N)=NC1=O ZINC000003191706 634391084 /nfs/dbraw/zinc/39/10/84/634391084.db2.gz RYSOCYGLYFSXSG-SECBINFHSA-N 1 0 231.321 -0.306 50 0 BBAARO CC(C)(C)[NH2+]C[C@@]1(CO)SC(N)=NC1=O ZINC000003191707 634392027 /nfs/dbraw/zinc/39/20/27/634392027.db2.gz RYSOCYGLYFSXSG-VIFPVBQESA-N 1 0 231.321 -0.306 50 0 BBAARO COC(=O)c1ccc(Cn2c[n+](N)cn2)cc1 ZINC000003263803 385524347 /nfs/dbraw/zinc/52/43/47/385524347.db2.gz LACUUMBNRTXKEV-UHFFFAOYSA-N 1 0 233.251 -0.281 50 0 BBAARO C[NH+](C)CCNC(=O)[C@H]1CCCNC1=O ZINC000003656426 386776747 /nfs/dbraw/zinc/77/67/47/386776747.db2.gz ZWLHBDSYBXQSFA-QMMMGPOBSA-N 1 0 213.281 -0.810 50 0 BBAARO C[NH+](C)CCNC(=O)[C@@H]1CCCNC1=O ZINC000003656427 386775940 /nfs/dbraw/zinc/77/59/40/386775940.db2.gz ZWLHBDSYBXQSFA-MRVPVSSYSA-N 1 0 213.281 -0.810 50 0 BBAARO COc1ccc(C[NH2+]CC(O)O)cc1O ZINC000003848585 188161032 /nfs/dbraw/zinc/16/10/32/188161032.db2.gz XCMKAJLQZLXOQI-UHFFFAOYSA-N 1 0 213.233 -0.199 50 0 BBAARO O=S1(=O)CC[C@H]([NH2+]C[C@H]2CCCO2)C1 ZINC000003866514 342738661 /nfs/dbraw/zinc/73/86/61/342738661.db2.gz FKPZYRCJJKDBAX-DTWKUNHWSA-N 1 0 219.306 -0.058 50 0 BBAARO O=S1(=O)CC[C@H]([NH2+]C[C@@H]2CCCO2)C1 ZINC000003866515 342738572 /nfs/dbraw/zinc/73/85/72/342738572.db2.gz FKPZYRCJJKDBAX-IUCAKERBSA-N 1 0 219.306 -0.058 50 0 BBAARO [NH3+]CC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000003881758 181349782 /nfs/dbraw/zinc/34/97/82/181349782.db2.gz HJTOSELHDXLTEK-ZJUUUORDSA-N 1 0 247.298 -0.247 50 0 BBAARO CN1CCOCCOCC[N@H+](C)CCOCC1 ZINC000003895808 173097625 /nfs/dbraw/zinc/09/76/25/173097625.db2.gz JKAINOIUNISDMC-UHFFFAOYSA-N 1 0 246.351 -0.087 50 0 BBAARO C1COCCOCCOCCOCC[NH2+]1 ZINC000003898918 384033269 /nfs/dbraw/zinc/03/32/69/384033269.db2.gz BJUOQSZSDIHZNP-UHFFFAOYSA-N 1 0 219.281 -0.344 50 0 BBAARO CC(C)C[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000004135992 167012276 /nfs/dbraw/zinc/01/22/76/167012276.db2.gz ASXXODVEVSEVMM-SFYZADRCSA-N 1 0 207.295 -0.610 50 0 BBAARO CC(C)C[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O ZINC000004135993 167015279 /nfs/dbraw/zinc/01/52/79/167015279.db2.gz ASXXODVEVSEVMM-YUMQZZPRSA-N 1 0 207.295 -0.610 50 0 BBAARO CC(C)C[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O ZINC000004135994 167011079 /nfs/dbraw/zinc/01/10/79/167011079.db2.gz ASXXODVEVSEVMM-HTQZYQBOSA-N 1 0 207.295 -0.610 50 0 BBAARO CC(C)C[NH2+][C@H]1CS(=O)(=O)C[C@H]1O ZINC000004135995 167015569 /nfs/dbraw/zinc/01/55/69/167015569.db2.gz ASXXODVEVSEVMM-JGVFFNPUSA-N 1 0 207.295 -0.610 50 0 BBAARO NN1C(=[NH2+])S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000004136141 181208076 /nfs/dbraw/zinc/20/80/76/181208076.db2.gz PNKBMYSSZZRQHP-QWWZWVQMSA-N 1 0 207.280 -0.991 50 0 BBAARO C[C@@]12CS(=O)(=O)C[C@@H]1SC(=[NH2+])N2 ZINC000004158357 342743317 /nfs/dbraw/zinc/74/33/17/342743317.db2.gz SUAODRDVDOYRAO-UJURSFKZSA-N 1 0 206.292 -0.187 50 0 BBAARO C[C@]12CS(=O)(=O)C[C@@H]1SC(=[NH2+])N2 ZINC000004158358 384041276 /nfs/dbraw/zinc/04/12/76/384041276.db2.gz SUAODRDVDOYRAO-NJGYIYPDSA-N 1 0 206.292 -0.187 50 0 BBAARO CN(C)CCC[NH2+][C@@H]1CCS(=O)(=O)C1 ZINC000004159076 384041700 /nfs/dbraw/zinc/04/17/00/384041700.db2.gz UBHGENRARYNHMB-SECBINFHSA-N 1 0 220.338 -0.285 50 0 BBAARO CN(C)CCC[NH2+][C@H]1CCS(=O)(=O)C1 ZINC000004159077 384040809 /nfs/dbraw/zinc/04/08/09/384040809.db2.gz UBHGENRARYNHMB-VIFPVBQESA-N 1 0 220.338 -0.285 50 0 BBAARO CC(C)(C)OC(=O)N1C[C@@H]([NH3+])[C@H](O)C1 ZINC000004203559 187247329 /nfs/dbraw/zinc/24/73/29/187247329.db2.gz MOZOQDNRVPHFOO-RNFRBKRXSA-N 1 0 202.254 -0.075 50 0 BBAARO NS(=O)(=O)c1ccc(CC[NH3+])s1 ZINC000004205374 384044990 /nfs/dbraw/zinc/04/49/90/384044990.db2.gz ZQZFXEBUKQSRPZ-UHFFFAOYSA-N 1 0 206.292 -0.103 50 0 BBAARO COCCC[NH2+][C@@H]1CCS(=O)(=O)C1 ZINC000004206124 174250777 /nfs/dbraw/zinc/25/07/77/174250777.db2.gz GLSXMAHJMNEFHZ-MRVPVSSYSA-N 1 0 207.295 -0.200 50 0 BBAARO COCCC[NH2+][C@H]1CCS(=O)(=O)C1 ZINC000004206125 174251296 /nfs/dbraw/zinc/25/12/96/174251296.db2.gz GLSXMAHJMNEFHZ-QMMMGPOBSA-N 1 0 207.295 -0.200 50 0 BBAARO CN(C)S(=O)(=O)NCC[NH+]1CCCCC1 ZINC000004216598 387427222 /nfs/dbraw/zinc/42/72/22/387427222.db2.gz BTWKMIXKMIAWBX-UHFFFAOYSA-N 1 0 235.353 -0.132 50 0 BBAARO CN1C(=[NH2+])S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000004226899 342744965 /nfs/dbraw/zinc/74/49/65/342744965.db2.gz RBWFOJKKNBYARI-UHNVWZDZSA-N 1 0 206.292 -0.235 50 0 BBAARO CN1C(=[NH2+])S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000004226900 342744837 /nfs/dbraw/zinc/74/48/37/342744837.db2.gz RBWFOJKKNBYARI-WHFBIAKZSA-N 1 0 206.292 -0.235 50 0 BBAARO CCCC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000004226939 388394794 /nfs/dbraw/zinc/39/47/94/388394794.db2.gz OZWKSPPUMPZASU-SFYZADRCSA-N 1 0 207.295 -0.466 50 0 BBAARO CCCC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O ZINC000004226940 388395091 /nfs/dbraw/zinc/39/50/91/388395091.db2.gz OZWKSPPUMPZASU-YUMQZZPRSA-N 1 0 207.295 -0.466 50 0 BBAARO CCCC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O ZINC000004226941 388395139 /nfs/dbraw/zinc/39/51/39/388395139.db2.gz OZWKSPPUMPZASU-HTQZYQBOSA-N 1 0 207.295 -0.466 50 0 BBAARO CCCC[NH2+][C@H]1CS(=O)(=O)C[C@H]1O ZINC000004226942 388395276 /nfs/dbraw/zinc/39/52/76/388395276.db2.gz OZWKSPPUMPZASU-JGVFFNPUSA-N 1 0 207.295 -0.466 50 0 BBAARO CC[C@@H](C)[C@H]([NH3+])C(=O)NCCN1CCOCC1 ZINC000004239959 342745162 /nfs/dbraw/zinc/74/51/62/342745162.db2.gz YNMUTYLWSRFTPX-MNOVXSKESA-N 1 0 243.351 -0.192 50 0 BBAARO CC[C@H](C)[C@H]([NH3+])C(=O)NCCN1CCOCC1 ZINC000004239960 171395475 /nfs/dbraw/zinc/39/54/75/171395475.db2.gz YNMUTYLWSRFTPX-QWRGUYRKSA-N 1 0 243.351 -0.192 50 0 in-vitro BBAARO CC[C@@H](C)[C@@H]([NH3+])C(=O)NCCN1CCOCC1 ZINC000004239961 342745044 /nfs/dbraw/zinc/74/50/44/342745044.db2.gz YNMUTYLWSRFTPX-GHMZBOCLSA-N 1 0 243.351 -0.192 50 0 BBAARO CC[C@H](C)[C@@H]([NH3+])C(=O)NCCN1CCOCC1 ZINC000004239962 171370855 /nfs/dbraw/zinc/37/08/55/171370855.db2.gz YNMUTYLWSRFTPX-WDEREUQCSA-N 1 0 243.351 -0.192 50 0 BBAARO NNC(=S)NCC[NH+]1CCCCC1 ZINC000004270065 397922129 /nfs/dbraw/zinc/92/21/29/397922129.db2.gz ZGBPPUPQXGCBLN-UHFFFAOYSA-N 1 0 202.327 -0.190 50 0 BBAARO CN1CCN(C(=O)[C@@H]2CCC[NH2+]C2)CC1 ZINC000004271848 173068811 /nfs/dbraw/zinc/06/88/11/173068811.db2.gz WGGLYSNFDJNCTB-SNVBAGLBSA-N 1 0 211.309 -0.240 50 0 BBAARO CN1CCN(C(=O)[C@H]2CCC[NH2+]C2)CC1 ZINC000004271851 173071417 /nfs/dbraw/zinc/07/14/17/173071417.db2.gz WGGLYSNFDJNCTB-JTQLQIEISA-N 1 0 211.309 -0.240 50 0 BBAARO CC(C)(CO)NC(=O)C1CC[NH2+]CC1 ZINC000004290911 188101554 /nfs/dbraw/zinc/10/15/54/188101554.db2.gz KUWUJCGSZLLBQK-UHFFFAOYSA-N 1 0 200.282 -0.127 50 0 BBAARO O=C(NCCN1CCOCC1)C1CC[NH2+]CC1 ZINC000004298661 182186880 /nfs/dbraw/zinc/18/68/80/182186880.db2.gz BOZAPDLORSPREV-UHFFFAOYSA-N 1 0 241.335 -0.566 50 0 BBAARO CN1CCN(C(=O)[C@@H]2CCCC[NH2+]2)CC1 ZINC000004312783 173070341 /nfs/dbraw/zinc/07/03/41/173070341.db2.gz FYWRPAOGEFKWIK-JTQLQIEISA-N 1 0 211.309 -0.098 50 0 BBAARO CN1CCN(C(=O)[C@H]2CCCC[NH2+]2)CC1 ZINC000004312784 173072031 /nfs/dbraw/zinc/07/20/31/173072031.db2.gz FYWRPAOGEFKWIK-SNVBAGLBSA-N 1 0 211.309 -0.098 50 0 BBAARO CS(=O)(=O)NCCC1CC[NH2+]CC1 ZINC000004312809 175428852 /nfs/dbraw/zinc/42/88/52/175428852.db2.gz UGPPYKTUXGONMA-UHFFFAOYSA-N 1 0 206.311 -0.075 50 0 BBAARO NC(=O)C1CCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000004312871 181216920 /nfs/dbraw/zinc/21/69/20/181216920.db2.gz ZPXPBAVOOBWSRC-UHFFFAOYSA-N 1 0 239.319 -0.290 50 0 BBAARO NS(=O)(=O)c1ccc(N2CC[NH2+]CC2)cc1 ZINC000004457431 132316753 /nfs/dbraw/zinc/31/67/53/132316753.db2.gz UGGDHKASBRILQW-UHFFFAOYSA-N 1 0 241.316 -0.256 50 0 BBAARO NS(=O)(=O)c1cccc(N2CC[NH2+]CC2)c1 ZINC000004457465 132316650 /nfs/dbraw/zinc/31/66/50/132316650.db2.gz QTLFQMTUPVNBOL-UHFFFAOYSA-N 1 0 241.316 -0.256 50 0 BBAARO O=C(NCC[NH2+]CCO)c1ccncc1 ZINC000004476158 182189574 /nfs/dbraw/zinc/18/95/74/182189574.db2.gz NJDCEXWZAGJLIM-UHFFFAOYSA-N 1 0 209.249 -0.607 50 0 BBAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)NC1CC1 ZINC000004476483 342748303 /nfs/dbraw/zinc/74/83/03/342748303.db2.gz XTGAUKZUFPICIW-SNVBAGLBSA-N 1 0 239.319 -0.135 50 0 BBAARO CC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)NC1CC1 ZINC000004476484 342748327 /nfs/dbraw/zinc/74/83/27/342748327.db2.gz XTGAUKZUFPICIW-JTQLQIEISA-N 1 0 239.319 -0.135 50 0 BBAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)NC ZINC000004476489 346601300 /nfs/dbraw/zinc/60/13/00/346601300.db2.gz CPXMBVOJUCHNOD-MRVPVSSYSA-N 1 0 213.281 -0.667 50 0 BBAARO CC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)NC ZINC000004476490 346601373 /nfs/dbraw/zinc/60/13/73/346601373.db2.gz CPXMBVOJUCHNOD-QMMMGPOBSA-N 1 0 213.281 -0.667 50 0 BBAARO [NH3+]C[C@H]1COCCOCCOCCOCCO1 ZINC000004521144 181468092 /nfs/dbraw/zinc/46/80/92/181468092.db2.gz AGNCFNQAIMILOU-NSHDSACASA-N 1 0 249.307 -0.590 50 0 BBAARO [NH3+]C[C@@H]1COCCOCCOCCOCCO1 ZINC000004521145 384062562 /nfs/dbraw/zinc/06/25/62/384062562.db2.gz AGNCFNQAIMILOU-LLVKDONJSA-N 1 0 249.307 -0.590 50 0 BBAARO CCOC(=O)[C@H](N)CCCNC(N)=[NH2+] ZINC000004533785 170273588 /nfs/dbraw/zinc/27/35/88/170273588.db2.gz AKGWUHIOEVNNPC-ZCFIWIBFSA-N 1 0 202.258 -0.860 50 0 BBAARO C[C@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000004556723 384069584 /nfs/dbraw/zinc/06/95/84/384069584.db2.gz QOOWRKBDDXQRHC-NKWVEPMBSA-N 1 0 217.269 -0.968 50 0 endogenous,in-man BBAARO C[C@@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000004556724 384069303 /nfs/dbraw/zinc/06/93/03/384069303.db2.gz QOOWRKBDDXQRHC-RNFRBKRXSA-N 1 0 217.269 -0.968 50 0 endogenous,in-man BBAARO C[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000004556725 384070308 /nfs/dbraw/zinc/07/03/08/384070308.db2.gz QOOWRKBDDXQRHC-RQJHMYQMSA-N 1 0 217.269 -0.968 50 0 endogenous,in-man BBAARO NC(=[NH2+])SCC1=CCS(=O)(=O)C1 ZINC000004566307 181191929 /nfs/dbraw/zinc/19/19/29/181191929.db2.gz XAYQUBJWNNEKCO-UHFFFAOYSA-N 1 0 206.292 -0.032 50 0 BBAARO [NH3+]C1(CO)COC(c2cccnc2)OC1 ZINC000004638696 181332536 /nfs/dbraw/zinc/33/25/36/181332536.db2.gz YDFFIYRXDIMPDL-UHFFFAOYSA-N 1 0 210.233 -0.183 50 0 BBAARO NC(=O)CCN(CCC(N)=O)C1=[NH+]CCS1 ZINC000004644906 181223278 /nfs/dbraw/zinc/22/32/78/181223278.db2.gz NUKWWXBFLDJZFU-UHFFFAOYSA-N 1 0 244.320 -0.858 50 0 BBAARO CC[C@@H](C)NC(=O)C(=O)NCC[NH+](C)C ZINC000004681471 346605558 /nfs/dbraw/zinc/60/55/58/346605558.db2.gz HDRHNHUGLBIWIG-MRVPVSSYSA-N 1 0 215.297 -0.421 50 0 BBAARO CC[C@H](C)NC(=O)C(=O)NCC[NH+](C)C ZINC000004681472 171321753 /nfs/dbraw/zinc/32/17/53/171321753.db2.gz HDRHNHUGLBIWIG-QMMMGPOBSA-N 1 0 215.297 -0.421 50 0 BBAARO C[NH+](C)CCCNC(=O)C(=O)NC1CC1 ZINC000004694360 384075411 /nfs/dbraw/zinc/07/54/11/384075411.db2.gz DEWVTSDBFNHPJU-UHFFFAOYSA-N 1 0 213.281 -0.667 50 0 BBAARO NC(=[NH2+])SCCS(=O)(=O)CCO ZINC000004697668 181192117 /nfs/dbraw/zinc/19/21/17/181192117.db2.gz NGBUCDASVMHMMV-UHFFFAOYSA-N 1 0 212.296 -0.980 50 0 BBAARO CCOC(=O)[C@@H]1CCCN(C(=O)C[NH3+])C1 ZINC000004716580 170258234 /nfs/dbraw/zinc/25/82/34/170258234.db2.gz OPHBBIXAIWSIME-MRVPVSSYSA-N 1 0 214.265 -0.253 50 0 BBAARO CCOC(=O)[C@H]1CCCN(C(=O)C[NH3+])C1 ZINC000004716581 170280258 /nfs/dbraw/zinc/28/02/58/170280258.db2.gz OPHBBIXAIWSIME-QMMMGPOBSA-N 1 0 214.265 -0.253 50 0 BBAARO CCOC(=O)C1CCN(C(=O)C[NH3+])CC1 ZINC000004716584 170192966 /nfs/dbraw/zinc/19/29/66/170192966.db2.gz KNSGHUBUSNCLCE-UHFFFAOYSA-N 1 0 214.265 -0.253 50 0 BBAARO Cn1ncc(N2CC[NH2+]CC2)c(Cl)c1=O ZINC000004727690 132316844 /nfs/dbraw/zinc/31/68/44/132316844.db2.gz CKVIKRRXSRYSMS-UHFFFAOYSA-N 1 0 228.683 -0.157 50 0 BBAARO Cc1nnc2ccc(N3CC[NH2+]CC3)nn12 ZINC000004728928 132316839 /nfs/dbraw/zinc/31/68/39/132316839.db2.gz HPOZZZPWEOBLQH-UHFFFAOYSA-N 1 0 218.264 -0.158 50 0 BBAARO NC(=[NH2+])NC[C@@H](O)CNc1ccccc1 ZINC000004729585 181189977 /nfs/dbraw/zinc/18/99/77/181189977.db2.gz JRJZBOJPMHNJQD-VIFPVBQESA-N 1 0 208.265 -0.058 50 0 BBAARO NC(=[NH2+])NC[C@H](O)CNc1ccccc1 ZINC000004729588 181190207 /nfs/dbraw/zinc/19/02/07/181190207.db2.gz JRJZBOJPMHNJQD-SECBINFHSA-N 1 0 208.265 -0.058 50 0 BBAARO CC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000004760503 384081385 /nfs/dbraw/zinc/08/13/85/384081385.db2.gz RTINNOPAZIOQTP-QWRGUYRKSA-N 1 0 249.314 -0.064 50 0 BBAARO CC(C)C[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(N)=O ZINC000004760866 191120777 /nfs/dbraw/zinc/12/07/77/191120777.db2.gz QBHFFJLGWIKTCM-IUCAKERBSA-N 1 0 229.324 -0.014 50 0 BBAARO CC[C@H](C)[C@H](NC(=O)[C@@H](C)[NH3+])C(N)=O ZINC000004762131 171398576 /nfs/dbraw/zinc/39/85/76/171398576.db2.gz MFJNBUBXDPFZAF-XVMARJQXSA-N 1 0 201.270 -0.650 50 0 BBAARO CC[C@H](C)[C@@H](NC(=O)[C@@H](C)[NH3+])C(N)=O ZINC000004762136 171373633 /nfs/dbraw/zinc/37/36/33/171373633.db2.gz MFJNBUBXDPFZAF-RRKCRQDMSA-N 1 0 201.270 -0.650 50 0 BBAARO C[NH2+]CC(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000004763558 173332043 /nfs/dbraw/zinc/33/20/43/173332043.db2.gz PVXKMCGUITUKJP-JTQLQIEISA-N 1 0 235.287 -0.581 50 0 BBAARO C[NH2+]CC(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000004763561 173332503 /nfs/dbraw/zinc/33/25/03/173332503.db2.gz PVXKMCGUITUKJP-SNVBAGLBSA-N 1 0 235.287 -0.581 50 0 BBAARO C[NH+]1CCOCCOCCOCCOCC1 ZINC000004898919 173098957 /nfs/dbraw/zinc/09/89/57/173098957.db2.gz ZZTUQRGZHCSJDO-UHFFFAOYSA-N 1 0 233.308 -0.002 50 0 BBAARO CN(C)N1C(=O)C[C@@H]([NH+]2CCCC2)C1=O ZINC000004905270 172509439 /nfs/dbraw/zinc/50/94/39/172509439.db2.gz LZBJENBTIYAIIS-MRVPVSSYSA-N 1 0 211.265 -0.314 50 0 BBAARO CC[NH+]1CCN(c2ncnc3c2nnn3C)CC1 ZINC000004941841 487927752 /nfs/dbraw/zinc/92/77/52/487927752.db2.gz LQEMESWARUHIAP-UHFFFAOYSA-N 1 0 247.306 -0.100 50 0 BBAARO C[NH+](C)C[C@@H](O)CN1C(=O)NC(C)(C)C1=O ZINC000004951925 384293235 /nfs/dbraw/zinc/29/32/35/384293235.db2.gz QMTVFLPQQFBNTL-SSDOTTSWSA-N 1 0 229.280 -0.761 50 0 BBAARO C[NH+](C)C[C@H](O)CN1C(=O)NC(C)(C)C1=O ZINC000004951927 385522953 /nfs/dbraw/zinc/52/29/53/385522953.db2.gz QMTVFLPQQFBNTL-ZETCQYMHSA-N 1 0 229.280 -0.761 50 0 BBAARO CN(C)C1=[NH+][C@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000005024730 384391591 /nfs/dbraw/zinc/39/15/91/384391591.db2.gz VLCXNMQRBZONFX-WDSKDSINSA-N 1 0 220.319 -0.184 50 0 BBAARO CN(C)C1=[NH+][C@H]2CS(=O)(=O)C[C@H]2S1 ZINC000005024731 384393199 /nfs/dbraw/zinc/39/31/99/384393199.db2.gz VLCXNMQRBZONFX-NTSWFWBYSA-N 1 0 220.319 -0.184 50 0 BBAARO C[NH+](C)CCNc1nc(-c2nonc2N)no1 ZINC000005046788 344920100 /nfs/dbraw/zinc/92/01/00/344920100.db2.gz BRELTJZXRSUHBR-UHFFFAOYSA-N 1 0 239.239 -0.325 50 0 BBAARO O=S(=O)(C1CC[NH2+]CC1)N1CCOCC1 ZINC000005134219 384101163 /nfs/dbraw/zinc/10/11/63/384101163.db2.gz IFTFUIVBDMDKMU-UHFFFAOYSA-N 1 0 234.321 -0.600 50 0 BBAARO Cn1nnc([C@@H](O)C[NH+]2CCCCC2)n1 ZINC000005165044 384104647 /nfs/dbraw/zinc/10/46/47/384104647.db2.gz NCBVSLOXTMCZBR-QMMMGPOBSA-N 1 0 211.269 -0.271 50 0 BBAARO C[NH+](C)CCn1cnc2snnc2c1=O ZINC000005243139 384790794 /nfs/dbraw/zinc/79/07/94/384790794.db2.gz OHWDCPSZWWUJAG-UHFFFAOYSA-N 1 0 225.277 -0.190 50 0 BBAARO Cn1nnc2c1nc[nH+]c2NN1CCOCC1 ZINC000005250372 384829490 /nfs/dbraw/zinc/82/94/90/384829490.db2.gz HUIYUQWWFDQYQL-UHFFFAOYSA-N 1 0 235.251 -0.583 50 0 BBAARO CCn1nnc2c1ncnc2N1CC[NH+](C)CC1 ZINC000005250428 535919774 /nfs/dbraw/zinc/91/97/74/535919774.db2.gz XAZBEWHKIKTIKT-UHFFFAOYSA-N 1 0 247.306 -0.007 50 0 BBAARO CCn1nnc2c1nc[nH+]c2NN1CCOCC1 ZINC000005250604 172288434 /nfs/dbraw/zinc/28/84/34/172288434.db2.gz NMEZSWZXPXRZJY-UHFFFAOYSA-N 1 0 249.278 -0.100 50 0 BBAARO COc1nc(N2CCOCC2)nc(NN)[nH+]1 ZINC000005353328 132317631 /nfs/dbraw/zinc/31/76/31/132317631.db2.gz IVBMHNWVVPANAA-UHFFFAOYSA-N 1 0 226.240 -0.998 50 0 BBAARO NC(=O)[C@@H]1CCCN1C(=O)C1CC[NH2+]CC1 ZINC000005376839 181268856 /nfs/dbraw/zinc/26/88/56/181268856.db2.gz SJHZRBRQHFHBAS-VIFPVBQESA-N 1 0 225.292 -0.538 50 0 BBAARO c1nc2ncnc(N3CC[NH2+]CC3)c2[nH]1 ZINC000005387417 132317649 /nfs/dbraw/zinc/31/76/49/132317649.db2.gz FFNVVVLETZYYJN-UHFFFAOYSA-N 1 0 204.237 -0.238 50 0 in-vitro BBAARO Cc1cc(=O)[nH]c(N2CCC[NH2+]CC2)n1 ZINC000005687158 346903755 /nfs/dbraw/zinc/90/37/55/346903755.db2.gz CZZGTZUJBSXVLV-UHFFFAOYSA-N 1 0 208.265 -0.122 50 0 BBAARO COCCOCC[NH2+]CCOCCOC ZINC000005701149 174357896 /nfs/dbraw/zinc/35/78/96/174357896.db2.gz FFCWGAORQXNZCL-UHFFFAOYSA-N 1 0 221.297 -0.098 50 0 BBAARO OCC(CO)(CO)[NH2+]Cc1ccccc1 ZINC000005736865 183033348 /nfs/dbraw/zinc/03/33/48/183033348.db2.gz YBENQQPWAIFZCG-UHFFFAOYSA-N 1 0 211.261 -0.508 50 0 BBAARO Cc1ccc(C2=C3N[NH+]=C(N)N3NN2)cc1 ZINC000005745567 347247192 /nfs/dbraw/zinc/24/71/92/347247192.db2.gz ULZIWHVOZFQYBP-UHFFFAOYSA-N 1 0 216.248 -0.221 50 0 BBAARO NC(=[NH2+])SCc1cc(=O)[nH]c(=O)[nH]1 ZINC000005749071 181192988 /nfs/dbraw/zinc/19/29/88/181192988.db2.gz ABCHKTNOGJTUAU-UHFFFAOYSA-N 1 0 200.223 -0.810 50 0 BBAARO c1[nH]nc2ncnc(N3CC[NH2+]CC3)c12 ZINC000006188128 132318023 /nfs/dbraw/zinc/31/80/23/132318023.db2.gz NFHSFWKTBQIKAE-UHFFFAOYSA-N 1 0 204.237 -0.238 50 0 BBAARO O=c1[nH]cnc2[nH]c(N3CC[NH2+]CC3)nc21 ZINC000006493857 359691659 /nfs/dbraw/zinc/69/16/59/359691659.db2.gz PFZOGLVXNSEVBY-UHFFFAOYSA-N 1 0 220.236 -0.944 50 0 BBAARO CCCNC(=O)CN1CCN(C(N)=[NH2+])CC1 ZINC000006590920 169222729 /nfs/dbraw/zinc/22/27/29/169222729.db2.gz GXBSMAACMDQLSQ-UHFFFAOYSA-N 1 0 227.312 -0.976 50 0 BBAARO Cc1cc(N2CC[NH2+]CC2)n2ncnc2n1 ZINC000006721504 132318308 /nfs/dbraw/zinc/31/83/08/132318308.db2.gz JCJOZXJNOUQJOT-UHFFFAOYSA-N 1 0 218.264 -0.158 50 0 BBAARO NC(=[NH2+])NCCc1ccc(S(N)(=O)=O)cc1 ZINC000006850819 181189238 /nfs/dbraw/zinc/18/92/38/181189238.db2.gz ATGYLEPPYIZRBE-UHFFFAOYSA-N 1 0 242.304 -0.640 50 0 BBAARO CCCNC(=O)C(=O)NCC[NH+](C)C ZINC000006879525 169212719 /nfs/dbraw/zinc/21/27/19/169212719.db2.gz PBZGULNSCIBXEO-UHFFFAOYSA-N 1 0 201.270 -0.810 50 0 BBAARO CC(C)(C)OC[C@H](O)C[NH+](CCO)CCO ZINC000007636324 166684643 /nfs/dbraw/zinc/68/46/43/166684643.db2.gz YUTZSNISWDVSKK-SNVBAGLBSA-N 1 0 235.324 -0.551 50 0 BBAARO CC(C)(C)OC[C@@H](O)C[NH+](CCO)CCO ZINC000007636325 364009185 /nfs/dbraw/zinc/00/91/85/364009185.db2.gz YUTZSNISWDVSKK-JTQLQIEISA-N 1 0 235.324 -0.551 50 0 BBAARO CN1C(=[NH2+])S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000007995063 342795577 /nfs/dbraw/zinc/79/55/77/342795577.db2.gz RBWFOJKKNBYARI-CRCLSJGQSA-N 1 0 206.292 -0.235 50 0 BBAARO NS(=O)(=O)Cc1ccc(C[NH3+])cc1 ZINC000008037140 384191762 /nfs/dbraw/zinc/19/17/62/384191762.db2.gz NBYQWCMTKNOMBS-UHFFFAOYSA-N 1 0 200.263 -0.066 50 0 BBAARO Cn1cc[n+](Cn2nnc3ccccc3c2=O)c1 ZINC000008130794 180680301 /nfs/dbraw/zinc/68/03/01/180680301.db2.gz SGWBQPYHHVRWOZ-UHFFFAOYSA-N 1 0 242.262 -0.077 50 0 BBAARO NC(=[NH2+])N1CCN(C(=O)c2ccco2)CC1 ZINC000008730733 181188681 /nfs/dbraw/zinc/18/86/81/181188681.db2.gz VYEKZMCQFRDRPH-UHFFFAOYSA-N 1 0 222.248 -0.069 50 0 BBAARO NC(=[NH2+])N1CCN(c2ncccn2)CC1 ZINC000008731899 132319111 /nfs/dbraw/zinc/31/91/11/132319111.db2.gz KTTMNBMIUNKFAW-UHFFFAOYSA-N 1 0 206.253 -0.508 50 0 BBAARO NC(=O)c1cc2c([nH]c1=O)CCC[C@@H]2[NH3+] ZINC000008855835 181291704 /nfs/dbraw/zinc/29/17/04/181291704.db2.gz BESSQIIXIHWVNV-ZETCQYMHSA-N 1 0 207.233 -0.190 50 0 BBAARO NC(=O)c1cc2c([nH]c1=O)CCC[C@H]2[NH3+] ZINC000008855836 181292173 /nfs/dbraw/zinc/29/21/73/181292173.db2.gz BESSQIIXIHWVNV-SSDOTTSWSA-N 1 0 207.233 -0.190 50 0 BBAARO C[N@@H+]1CCc2c(c(=O)[nH]c3nc(N)nc(N)c23)C1 ZINC000009110105 173168649 /nfs/dbraw/zinc/16/86/49/173168649.db2.gz JAZNIIKUFOQZOF-UHFFFAOYSA-N 1 0 246.274 -0.530 50 0 BBAARO Cc1cc(NC(=O)C(=O)NCC[NH+](C)C)no1 ZINC000009340269 178124335 /nfs/dbraw/zinc/12/43/35/178124335.db2.gz AFLNAPVYDMBQPL-UHFFFAOYSA-N 1 0 240.263 -0.401 50 0 BBAARO C[NH+](C)CCCN1C[C@H](C(N)=O)CC1=O ZINC000009485836 172436568 /nfs/dbraw/zinc/43/65/68/172436568.db2.gz QXGZRKQXASNIGS-MRVPVSSYSA-N 1 0 213.281 -0.728 50 0 BBAARO C[NH+](C)CCCN1C[C@@H](C(N)=O)CC1=O ZINC000009485837 384256931 /nfs/dbraw/zinc/25/69/31/384256931.db2.gz QXGZRKQXASNIGS-QMMMGPOBSA-N 1 0 213.281 -0.728 50 0 BBAARO C[NH+](C)CCNC(=O)C(=O)Nc1cccnc1 ZINC000009858630 398330617 /nfs/dbraw/zinc/33/06/17/398330617.db2.gz JAWUJEBDNDECQZ-UHFFFAOYSA-N 1 0 236.275 -0.302 50 0 BBAARO C[NH+](C)CCNC(=O)C(=O)Nc1ccncc1 ZINC000009858863 398330721 /nfs/dbraw/zinc/33/07/21/398330721.db2.gz LWEHJTFTGKZYBQ-UHFFFAOYSA-N 1 0 236.275 -0.302 50 0 BBAARO Cn1c2ccc(C[NH2+]CCO)cc2n(C)c1=O ZINC000010434513 180611490 /nfs/dbraw/zinc/61/14/90/180611490.db2.gz DSCCGKIOMVXZGV-UHFFFAOYSA-N 1 0 235.287 -0.041 50 0 BBAARO Cn1ncc2c1ncnc2N1CC[NH2+]CC1 ZINC000011568658 132319379 /nfs/dbraw/zinc/31/93/79/132319379.db2.gz USAIOAAYWNVXEH-UHFFFAOYSA-N 1 0 218.264 -0.227 50 0 BBAARO Nc1ccc(N2CC[NH+](CCO)CC2)nc1 ZINC000011568742 132319421 /nfs/dbraw/zinc/31/94/21/132319421.db2.gz PCBIQPFJSIIXGG-UHFFFAOYSA-N 1 0 222.292 -0.222 50 0 BBAARO [NH3+]CCS(=O)(=O)NCc1ccccn1 ZINC000011570372 384290170 /nfs/dbraw/zinc/29/01/70/384290170.db2.gz GVUGTRKITFQEDF-UHFFFAOYSA-N 1 0 215.278 -0.540 50 0 BBAARO [NH3+]C[C@@H]1CN(Cc2ccccn2)C(=O)CO1 ZINC000011632277 181437354 /nfs/dbraw/zinc/43/73/54/181437354.db2.gz ZPDYDBNSLPKCFP-SNVBAGLBSA-N 1 0 221.260 -0.232 50 0 BBAARO [NH3+]C[C@H]1CN(Cc2ccccn2)C(=O)CO1 ZINC000011632278 181466741 /nfs/dbraw/zinc/46/67/41/181466741.db2.gz ZPDYDBNSLPKCFP-JTQLQIEISA-N 1 0 221.260 -0.232 50 0 BBAARO CCN1CCN(C(=O)[C@@H]2CCC[NH2+]2)CC1 ZINC000011754376 344994748 /nfs/dbraw/zinc/99/47/48/344994748.db2.gz URHNANSGQMVXHP-JTQLQIEISA-N 1 0 211.309 -0.098 50 0 BBAARO [NH3+]CCC(=O)N1CCN(c2ncccn2)CC1 ZINC000011755229 132320576 /nfs/dbraw/zinc/32/05/76/132320576.db2.gz RFSWMRZTOLMWPQ-UHFFFAOYSA-N 1 0 235.291 -0.526 50 0 BBAARO COC(=O)CCNC(=O)N1CC[NH2+]CC1 ZINC000011866594 345045782 /nfs/dbraw/zinc/04/57/82/345045782.db2.gz UUCAIAXXJIFPEG-UHFFFAOYSA-N 1 0 215.253 -0.836 50 0 BBAARO Cc1nn(C)cc1S(=O)(=O)NCC[NH+](C)C ZINC000011923674 180377632 /nfs/dbraw/zinc/37/76/32/180377632.db2.gz DKXKJTFVYKPIQN-UHFFFAOYSA-N 1 0 246.336 -0.432 50 0 BBAARO [NH3+]CCCN1CCN(c2ncccn2)CC1 ZINC000011953187 132321135 /nfs/dbraw/zinc/32/11/35/132321135.db2.gz BCPGGRWLIFPTLE-UHFFFAOYSA-N 1 0 221.308 -0.053 50 0 BBAARO [NH3+]CC(=O)NCc1ccc2c(c1)OCO2 ZINC000011956700 181354081 /nfs/dbraw/zinc/35/40/81/181354081.db2.gz HLFVBVOLTJVFNP-UHFFFAOYSA-N 1 0 208.217 -0.010 50 0 BBAARO NS(=O)(=O)c1ccc(NC(=O)C[NH3+])cc1 ZINC000011957147 181355353 /nfs/dbraw/zinc/35/53/53/181355353.db2.gz GKUMCOCKSWWEHM-UHFFFAOYSA-N 1 0 229.261 -0.769 50 0 BBAARO O=S1(=O)C[C@H]([NH2+]CCc2ccco2)[C@H](O)C1 ZINC000011999763 342845577 /nfs/dbraw/zinc/84/55/77/342845577.db2.gz KPEFFIAJZCHOSO-VHSXEESVSA-N 1 0 245.300 -0.430 50 0 BBAARO O=S1(=O)C[C@H](O)[C@@H]([NH2+]CCc2ccco2)C1 ZINC000011999765 342845921 /nfs/dbraw/zinc/84/59/21/342845921.db2.gz KPEFFIAJZCHOSO-UWVGGRQHSA-N 1 0 245.300 -0.430 50 0 BBAARO O=S1(=O)C[C@@H](O)[C@H]([NH2+]CCc2ccco2)C1 ZINC000011999766 342846118 /nfs/dbraw/zinc/84/61/18/342846118.db2.gz KPEFFIAJZCHOSO-NXEZZACHSA-N 1 0 245.300 -0.430 50 0 BBAARO O=S1(=O)C[C@H](O)[C@H]([NH2+]CCc2ccco2)C1 ZINC000011999767 342846124 /nfs/dbraw/zinc/84/61/24/342846124.db2.gz KPEFFIAJZCHOSO-ZJUUUORDSA-N 1 0 245.300 -0.430 50 0 BBAARO CC[N@H+](C)C[C@@]1(O)CCCN(CCOC)C1=O ZINC000012058436 347572833 /nfs/dbraw/zinc/57/28/33/347572833.db2.gz XCWFKZOTFFMOEG-LBPRGKRZSA-N 1 0 244.335 -0.062 50 0 BBAARO CC[N@H+](C)C[C@]1(O)CCCN(CCOC)C1=O ZINC000012058438 347573237 /nfs/dbraw/zinc/57/32/37/347573237.db2.gz XCWFKZOTFFMOEG-GFCCVEGCSA-N 1 0 244.335 -0.062 50 0 BBAARO Cn1nc(C(=O)NCC[NH+](C)C)ccc1=O ZINC000012169666 385541646 /nfs/dbraw/zinc/54/16/46/385541646.db2.gz DJQKNCMJCMWBKQ-UHFFFAOYSA-N 1 0 224.264 -0.928 50 0 BBAARO COCCN1CCC[C@@](O)(C[NH2+]C(C)C)C1=O ZINC000012206174 174306165 /nfs/dbraw/zinc/30/61/65/174306165.db2.gz GTDBVXBFTRQZHZ-GFCCVEGCSA-N 1 0 244.335 -0.016 50 0 BBAARO COCCN1CCC[C@](O)(C[NH2+]C(C)C)C1=O ZINC000012206179 174308291 /nfs/dbraw/zinc/30/82/91/174308291.db2.gz GTDBVXBFTRQZHZ-LBPRGKRZSA-N 1 0 244.335 -0.016 50 0 BBAARO CNC(=O)C[NH+]1CCC(C(=O)NC)CC1 ZINC000012333809 173273546 /nfs/dbraw/zinc/27/35/46/173273546.db2.gz XTEVGGYSSMMJQZ-UHFFFAOYSA-N 1 0 213.281 -0.810 50 0 BBAARO Cn1cc(S(=O)(=O)N2CCC([NH3+])CC2)cn1 ZINC000012357871 342849876 /nfs/dbraw/zinc/84/98/76/342849876.db2.gz CISPPNKHAJENNL-UHFFFAOYSA-N 1 0 244.320 -0.468 50 0 BBAARO NC(=O)c1cccnc1N1CC[NH2+]CC1 ZINC000012359875 132321137 /nfs/dbraw/zinc/32/11/37/132321137.db2.gz RYNARQDUUQTTFJ-UHFFFAOYSA-N 1 0 206.249 -0.410 50 0 in-vitro BBAARO [NH3+]CCNS(=O)(=O)c1cccc2nonc21 ZINC000012390088 181397903 /nfs/dbraw/zinc/39/79/03/181397903.db2.gz YPBFBTXFVPBLSO-UHFFFAOYSA-N 1 0 242.260 -0.540 50 0 BBAARO C[C@H]([NH3+])Cn1cnc2c(cnn2C)c1=O ZINC000012401842 342851349 /nfs/dbraw/zinc/85/13/49/342851349.db2.gz QOYIJNPYQZNXKP-LURJTMIESA-N 1 0 207.237 -0.523 50 0 BBAARO C[C@@H]([NH3+])Cn1cnc2c(cnn2C)c1=O ZINC000012401843 384316613 /nfs/dbraw/zinc/31/66/13/384316613.db2.gz QOYIJNPYQZNXKP-ZCFIWIBFSA-N 1 0 207.237 -0.523 50 0 BBAARO COC(=O)[C@H]1CC(=O)N(CCC[NH+](C)C)C1 ZINC000012404691 384319348 /nfs/dbraw/zinc/31/93/48/384319348.db2.gz OWPCHJGPMSCQKR-VIFPVBQESA-N 1 0 228.292 -0.040 50 0 BBAARO COC(=O)[C@@H]1CC(=O)N(CCC[NH+](C)C)C1 ZINC000012404692 342851616 /nfs/dbraw/zinc/85/16/16/342851616.db2.gz OWPCHJGPMSCQKR-SECBINFHSA-N 1 0 228.292 -0.040 50 0 BBAARO C[C@@H]1C[C@]2(NC(=O)NC2=O)[C@@H](C)C[N@@H+]1C ZINC000012437273 177239426 /nfs/dbraw/zinc/23/94/26/177239426.db2.gz PTZHSPUSMKLXAU-PJKMHFRUSA-N 1 0 211.265 -0.075 50 0 BBAARO CCN(CC)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH3+])[C@@H]1O ZINC000012483655 370880025 /nfs/dbraw/zinc/88/00/25/370880025.db2.gz OMDPIBRVPJFEQP-GRDBIXFFSA-N 1 0 216.281 -0.860 50 0 biogenic,in-vitro BBAARO NS(=O)(=O)Nc1ncccc1C[NH3+] ZINC000012536996 384324581 /nfs/dbraw/zinc/32/45/81/384324581.db2.gz QZSBTGZRTITYIE-UHFFFAOYSA-N 1 0 202.239 -0.844 50 0 BBAARO NS(=O)(=O)Nc1cccc(C[NH3+])c1 ZINC000012877980 384340428 /nfs/dbraw/zinc/34/04/28/384340428.db2.gz PEWRVAYWYVUDSJ-UHFFFAOYSA-N 1 0 201.251 -0.239 50 0 BBAARO CNC(=O)NC(=O)[C@@H](C)N1C[C@@H](C)O[C@@H](C)C1 ZINC000012938561 173288371 /nfs/dbraw/zinc/28/83/71/173288371.db2.gz BRMFJZPLVLJZNW-HRDYMLBCSA-N 1 0 243.307 -0.060 50 0 BBAARO [NH3+]CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000012946092 181355841 /nfs/dbraw/zinc/35/58/41/181355841.db2.gz VRPBYMLDIVHQOX-UHFFFAOYSA-N 1 0 206.205 -0.247 50 0 in-vitro BBAARO COC(=O)C[C@@H]1N[C@@H]2CCCC[C@@H]2NC1=O ZINC000013153282 342864330 /nfs/dbraw/zinc/86/43/30/342864330.db2.gz DEMGBUNJXRLFLQ-VGMNWLOBSA-N 1 0 226.276 -0.051 50 0 BBAARO Nc1nc2nc[nH]c2c(N2CC[NH2+]CC2)n1 ZINC000013552969 384366018 /nfs/dbraw/zinc/36/60/18/384366018.db2.gz IXYDNMRVHTYCBU-UHFFFAOYSA-N 1 0 219.252 -0.655 50 0 BBAARO C[NH+](C)CCCNC(=O)c1ccc(=O)[nH]n1 ZINC000013638701 172439323 /nfs/dbraw/zinc/43/93/23/172439323.db2.gz LUCVMRNTJBVHJO-UHFFFAOYSA-N 1 0 224.264 -0.136 50 0 BBAARO COC(=O)CCC[NH2+][C@@H]1CCS(=O)(=O)C1 ZINC000013720860 342870929 /nfs/dbraw/zinc/87/09/29/342870929.db2.gz VXMJPVQAVAJCOH-MRVPVSSYSA-N 1 0 235.305 -0.284 50 0 BBAARO COC(=O)CCC[NH2+][C@H]1CCS(=O)(=O)C1 ZINC000013720863 342870906 /nfs/dbraw/zinc/87/09/06/342870906.db2.gz VXMJPVQAVAJCOH-QMMMGPOBSA-N 1 0 235.305 -0.284 50 0 BBAARO [NH3+]CCn1c(=O)[nH]c2ccccc2c1=O ZINC000013731487 386486066 /nfs/dbraw/zinc/48/60/66/386486066.db2.gz NTAUXYQQSCPGHT-UHFFFAOYSA-N 1 0 205.217 -0.352 50 0 BBAARO Cc1[nH]c(=O)[nH]c(=O)c1C[NH+]1CCCC1 ZINC000014007644 342875678 /nfs/dbraw/zinc/87/56/78/342875678.db2.gz WQEOCELMACWGTL-UHFFFAOYSA-N 1 0 209.249 -0.033 50 0 BBAARO CS(=O)(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000014223655 387369345 /nfs/dbraw/zinc/36/93/45/387369345.db2.gz OGYDPMHHVNKJRJ-MRVPVSSYSA-N 1 0 204.295 -0.274 50 0 BBAARO CC(C)C[N@@H+]1CCN2C(=O)CN(C)C(=O)[C@H]2C1 ZINC000014755039 346867634 /nfs/dbraw/zinc/86/76/34/346867634.db2.gz MLMXSVUCQMVVRX-SNVBAGLBSA-N 1 0 239.319 -0.373 50 0 BBAARO COCCN1CCC[C@@](O)(C[NH2+]C2CC2)C1=O ZINC000014960578 174307113 /nfs/dbraw/zinc/30/71/13/174307113.db2.gz WCMXRJIJNSJUSE-GFCCVEGCSA-N 1 0 242.319 -0.262 50 0 BBAARO COCCN1CCC[C@](O)(C[NH2+]C2CC2)C1=O ZINC000014960582 174309065 /nfs/dbraw/zinc/30/90/65/174309065.db2.gz WCMXRJIJNSJUSE-LBPRGKRZSA-N 1 0 242.319 -0.262 50 0 BBAARO O=C([C@H]1CCC[NH2+]C1)N1CCC(O)CC1 ZINC000015442069 182636204 /nfs/dbraw/zinc/63/62/04/182636204.db2.gz UBNDKFIAPLMLBO-VIFPVBQESA-N 1 0 212.293 -0.031 50 0 BBAARO NC(=O)c1ccc(CN2CCNC(=O)C2)cc1 ZINC000015480016 181294567 /nfs/dbraw/zinc/29/45/67/181294567.db2.gz IXVAPBGHLKABCA-UHFFFAOYSA-N 1 0 233.271 -0.283 50 0 BBAARO O[C@H]1C[NH2+][C@H](c2nc(-c3cnccn3)no2)C1 ZINC000015674067 183245935 /nfs/dbraw/zinc/24/59/35/183245935.db2.gz PNMROIVKNKNEGP-RQJHMYQMSA-N 1 0 233.231 -0.078 50 0 biogenic,in-vitro BBAARO [NH3+]CC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000016031407 181349889 /nfs/dbraw/zinc/34/98/89/181349889.db2.gz HJTOSELHDXLTEK-VHSXEESVSA-N 1 0 247.298 -0.247 50 0 BBAARO CC(C)(C)OC(=O)N1C[C@H]([NH3+])[C@@H](O)C1 ZINC000016696934 342914534 /nfs/dbraw/zinc/91/45/34/342914534.db2.gz MOZOQDNRVPHFOO-BQBZGAKWSA-N 1 0 202.254 -0.075 50 0 BBAARO Nc1ncnc2nc(N3CC[NH2+]CC3)[nH]c21 ZINC000018194946 387382573 /nfs/dbraw/zinc/38/25/73/387382573.db2.gz PXAHWNXJAGLHEV-UHFFFAOYSA-N 1 0 219.252 -0.655 50 0 BBAARO CNC(=O)c1cccnc1N1CC[NH2+]CC1 ZINC000019015203 132323981 /nfs/dbraw/zinc/32/39/81/132323981.db2.gz PKJNZUNKHVUUBC-UHFFFAOYSA-N 1 0 220.276 -0.149 50 0 BBAARO CN1CCN(NC2CC[NH+](C)CC2)CC1 ZINC000019169184 343140744 /nfs/dbraw/zinc/14/07/44/343140744.db2.gz XYOIIDRRMQCAIX-UHFFFAOYSA-N 1 0 212.341 -0.167 50 0 BBAARO CN(C)[C@H]1CS(=O)(=O)C[C@@H]1N(C)C ZINC000019203482 342943429 /nfs/dbraw/zinc/94/34/29/342943429.db2.gz WQELGJBOESPMNT-YUMQZZPRSA-N 1 0 206.311 -0.725 50 0 BBAARO CN(C)[C@@H]1CS(=O)(=O)C[C@H]1N(C)C ZINC000019203485 342943437 /nfs/dbraw/zinc/94/34/37/342943437.db2.gz WQELGJBOESPMNT-HTQZYQBOSA-N 1 0 206.311 -0.725 50 0 BBAARO C[C@@H]([NH3+])CN1CCN(c2ncccn2)CC1 ZINC000019279712 132324650 /nfs/dbraw/zinc/32/46/50/132324650.db2.gz OILPFGJGGYSGFS-SNVBAGLBSA-N 1 0 221.308 -0.054 50 0 BBAARO C[C@H]([NH3+])CN1CCN(c2ncccn2)CC1 ZINC000019279714 132324555 /nfs/dbraw/zinc/32/45/55/132324555.db2.gz OILPFGJGGYSGFS-JTQLQIEISA-N 1 0 221.308 -0.054 50 0 BBAARO OCC1(CO)COC2(CCCCC2)[NH2+]1 ZINC000019312536 183036715 /nfs/dbraw/zinc/03/67/15/183036715.db2.gz KAEFUAJBLZQMTF-UHFFFAOYSA-N 1 0 201.266 -0.010 50 0 BBAARO CC(=O)Nc1cccc2c1[N+](=O)C(C)(C)N2O ZINC000019321606 342945405 /nfs/dbraw/zinc/94/54/05/342945405.db2.gz BYVXHCUQOMXPMH-UHFFFAOYSA-N 1 0 235.243 -0.628 50 0 BBAARO C[C@]1(N)C[C@]2(O)c3nonc3CCC2=[N+]1[O-] ZINC000019324391 388738739 /nfs/dbraw/zinc/73/87/39/388738739.db2.gz XVWKCRLJTLGYGO-RKDXNWHRSA-N 1 0 224.220 -0.767 50 0 BBAARO C[C@@]1(N)C[C@]2(O)c3nonc3CCC2=[N+]1[O-] ZINC000019324394 371131407 /nfs/dbraw/zinc/13/14/07/371131407.db2.gz XVWKCRLJTLGYGO-DTWKUNHWSA-N 1 0 224.220 -0.767 50 0 BBAARO C[C@]1(N)C[C@@]2(O)c3nonc3CCC2=[N+]1[O-] ZINC000019324396 388738557 /nfs/dbraw/zinc/73/85/57/388738557.db2.gz XVWKCRLJTLGYGO-BDAKNGLRSA-N 1 0 224.220 -0.767 50 0 BBAARO C[C@@]1(N)C[C@@]2(O)c3nonc3CCC2=[N+]1[O-] ZINC000019324399 371130991 /nfs/dbraw/zinc/13/09/91/371130991.db2.gz XVWKCRLJTLGYGO-IUCAKERBSA-N 1 0 224.220 -0.767 50 0 BBAARO CC1C[C@@]2(O)c3nonc3CC[C@@]2(N)[N+]1=O ZINC000019325434 168139014 /nfs/dbraw/zinc/13/90/14/168139014.db2.gz TZPMRHXGKBJIGV-RKDXNWHRSA-N 1 0 224.220 -0.767 50 0 BBAARO CC1C[C@@]2(O)c3nonc3CC[C@]2(N)[N+]1=O ZINC000019326335 168139080 /nfs/dbraw/zinc/13/90/80/168139080.db2.gz TZPMRHXGKBJIGV-BDAKNGLRSA-N 1 0 224.220 -0.767 50 0 BBAARO CC1C[C@]2(O)c3nonc3CC[C@@]2(N)[N+]1=O ZINC000019326338 168139569 /nfs/dbraw/zinc/13/95/69/168139569.db2.gz TZPMRHXGKBJIGV-DTWKUNHWSA-N 1 0 224.220 -0.767 50 0 BBAARO CC1C[C@]2(O)c3nonc3CC[C@]2(N)[N+]1=O ZINC000019326341 168138773 /nfs/dbraw/zinc/13/87/73/168138773.db2.gz TZPMRHXGKBJIGV-IUCAKERBSA-N 1 0 224.220 -0.767 50 0 BBAARO CC[C@@H](CO)NCC[NH2+][C@@H](CC)CO ZINC000019364219 387518864 /nfs/dbraw/zinc/51/88/64/387518864.db2.gz AEUTYOVWOVBAKS-UWVGGRQHSA-N 1 0 204.314 -0.293 50 0 fda BBAARO CC[C@H](CO)NCC[NH2+][C@H](CC)CO ZINC000019364221 384515997 /nfs/dbraw/zinc/51/59/97/384515997.db2.gz AEUTYOVWOVBAKS-NXEZZACHSA-N 1 0 204.314 -0.293 50 0 investigational BBAARO C[C@@H](O)CN1CC[NH+](C[C@@H](C)O)CC1 ZINC000019364558 342946930 /nfs/dbraw/zinc/94/69/30/342946930.db2.gz ZRMOLCPODIMNPJ-NXEZZACHSA-N 1 0 202.298 -0.634 50 0 BBAARO C[C@H](O)CN1CC[NH+](C[C@H](C)O)CC1 ZINC000019364560 342946914 /nfs/dbraw/zinc/94/69/14/342946914.db2.gz ZRMOLCPODIMNPJ-UWVGGRQHSA-N 1 0 202.298 -0.634 50 0 BBAARO CN(C)C[C@@H]1[C@H](O)CCC[N@@H+]1CCO ZINC000019364701 385216768 /nfs/dbraw/zinc/21/67/68/385216768.db2.gz VXJLLDYPQBOSOV-NXEZZACHSA-N 1 0 202.298 -0.634 50 0 BBAARO OCCCN1CC[NH+](CCCO)CC1 ZINC000019365082 183055396 /nfs/dbraw/zinc/05/53/96/183055396.db2.gz QGTJMDUCAZVEHU-UHFFFAOYSA-N 1 0 202.298 -0.631 50 0 BBAARO CC(C)CCOC[C@@H](O)CNCC[NH3+] ZINC000019365101 385215388 /nfs/dbraw/zinc/21/53/88/385215388.db2.gz IURJOXCCBFCACL-JTQLQIEISA-N 1 0 204.314 -0.042 50 0 BBAARO [NH3+][C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 ZINC000019367312 342947262 /nfs/dbraw/zinc/94/72/62/342947262.db2.gz SQQYBNRHVHLZQP-BDAKNGLRSA-N 1 0 218.322 -0.403 50 0 BBAARO [NH3+][C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 ZINC000019367315 342947295 /nfs/dbraw/zinc/94/72/95/342947295.db2.gz SQQYBNRHVHLZQP-RKDXNWHRSA-N 1 0 218.322 -0.403 50 0 BBAARO [NH3+]C[C@@H](O)CN1C(=O)c2ccccc2C1=O ZINC000019393184 384519485 /nfs/dbraw/zinc/51/94/85/384519485.db2.gz BTRACUPZTDHEHV-SSDOTTSWSA-N 1 0 220.228 -0.398 50 0 BBAARO [NH3+]C[C@H](O)CN1C(=O)c2ccccc2C1=O ZINC000019393187 384520314 /nfs/dbraw/zinc/52/03/14/384520314.db2.gz BTRACUPZTDHEHV-ZETCQYMHSA-N 1 0 220.228 -0.398 50 0 BBAARO [NH3+]CCNS(=O)(=O)c1cccs1 ZINC000019394624 181396140 /nfs/dbraw/zinc/39/61/40/181396140.db2.gz JUZXTVXXQHTAFJ-UHFFFAOYSA-N 1 0 206.292 -0.015 50 0 BBAARO [NH3+]CCN1CCN(c2ncccn2)CC1 ZINC000019397224 132324716 /nfs/dbraw/zinc/32/47/16/132324716.db2.gz OLUDVIDIIXEFIB-UHFFFAOYSA-N 1 0 207.281 -0.443 50 0 BBAARO O=C(NCCN1CCOCC1)[C@@H]1CCC[NH2+]1 ZINC000019409119 182186440 /nfs/dbraw/zinc/18/64/40/182186440.db2.gz CLHLYEMWZMODFD-JTQLQIEISA-N 1 0 227.308 -0.813 50 0 BBAARO O=C(NCCN1CCOCC1)[C@H]1CCC[NH2+]1 ZINC000019409121 182187211 /nfs/dbraw/zinc/18/72/11/182187211.db2.gz CLHLYEMWZMODFD-SNVBAGLBSA-N 1 0 227.308 -0.813 50 0 BBAARO O=C([C@@H]1CCCC[NH2+]1)N1CCNC(=O)C1 ZINC000019410405 342947798 /nfs/dbraw/zinc/94/77/98/342947798.db2.gz GAHOBLSCUYDJQX-QMMMGPOBSA-N 1 0 211.265 -0.913 50 0 BBAARO O=C([C@H]1CCCC[NH2+]1)N1CCNC(=O)C1 ZINC000019410407 342947832 /nfs/dbraw/zinc/94/78/32/342947832.db2.gz GAHOBLSCUYDJQX-MRVPVSSYSA-N 1 0 211.265 -0.913 50 0 BBAARO NC(=O)[C@@H]1CCCN(C(=O)C2CC[NH2+]CC2)C1 ZINC000019411322 181267795 /nfs/dbraw/zinc/26/77/95/181267795.db2.gz MFJOXSKYCUGNRZ-SNVBAGLBSA-N 1 0 239.319 -0.290 50 0 BBAARO NC(=O)[C@H]1CCCN(C(=O)C2CC[NH2+]CC2)C1 ZINC000019411324 181280445 /nfs/dbraw/zinc/28/04/45/181280445.db2.gz MFJOXSKYCUGNRZ-JTQLQIEISA-N 1 0 239.319 -0.290 50 0 BBAARO O=C(C1CC[NH2+]CC1)N1CCC(O)CC1 ZINC000019412224 384522992 /nfs/dbraw/zinc/52/29/92/384522992.db2.gz ZKHFZZDSFYHTSS-UHFFFAOYSA-N 1 0 212.293 -0.031 50 0 BBAARO CCN1CCN(C(=O)[C@H]2CCC[NH2+]2)CC1 ZINC000019412619 342948257 /nfs/dbraw/zinc/94/82/57/342948257.db2.gz URHNANSGQMVXHP-SNVBAGLBSA-N 1 0 211.309 -0.098 50 0 BBAARO CC(C)C[C@@H]([NH3+])C(=O)N1CCNC(=O)C1 ZINC000019431108 188107733 /nfs/dbraw/zinc/10/77/33/188107733.db2.gz OINWLWCGKYNSAZ-MRVPVSSYSA-N 1 0 213.281 -0.682 50 0 BBAARO O=S(=O)([C@@H]1CCC[NH2+]C1)N1CCOCC1 ZINC000019437402 342948668 /nfs/dbraw/zinc/94/86/68/342948668.db2.gz CETMZBUTGMAJLR-SECBINFHSA-N 1 0 234.321 -0.600 50 0 BBAARO O=S(=O)([C@H]1CCC[NH2+]C1)N1CCOCC1 ZINC000019437404 342948673 /nfs/dbraw/zinc/94/86/73/342948673.db2.gz CETMZBUTGMAJLR-VIFPVBQESA-N 1 0 234.321 -0.600 50 0 BBAARO CC(=O)N1CCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000019470652 342949039 /nfs/dbraw/zinc/94/90/39/342949039.db2.gz LFERENZJUPPSCL-UHFFFAOYSA-N 1 0 239.319 -0.323 50 0 BBAARO [NH3+]CCNS(=O)(=O)c1cccnc1 ZINC000019473774 181396637 /nfs/dbraw/zinc/39/66/37/181396637.db2.gz AMSXRGCTNXUHNN-UHFFFAOYSA-N 1 0 201.251 -0.681 50 0 BBAARO [NH3+][C@@H](Cc1ccccc1)C(=O)N1CCNC(=O)C1 ZINC000019479599 342949397 /nfs/dbraw/zinc/94/93/97/342949397.db2.gz SAEYLBWYAPQTRM-NSHDSACASA-N 1 0 247.298 -0.485 50 0 BBAARO [NH3+][C@H](Cc1ccccc1)C(=O)N1CCNC(=O)C1 ZINC000019479601 342949513 /nfs/dbraw/zinc/94/95/13/342949513.db2.gz SAEYLBWYAPQTRM-LLVKDONJSA-N 1 0 247.298 -0.485 50 0 BBAARO CC(C)[C@@H]([NH3+])C(=O)N1CCC(O)CC1 ZINC000019507839 384525145 /nfs/dbraw/zinc/52/51/45/384525145.db2.gz VWKSJAROORYTPX-SECBINFHSA-N 1 0 200.282 -0.047 50 0 BBAARO CC(C)[C@H]([NH3+])C(=O)N1CCC(O)CC1 ZINC000019507841 187253005 /nfs/dbraw/zinc/25/30/05/187253005.db2.gz VWKSJAROORYTPX-VIFPVBQESA-N 1 0 200.282 -0.047 50 0 BBAARO O=C(c1ccc(=O)[nH]c1)N1CC[NH2+]CC1 ZINC000019510407 188281660 /nfs/dbraw/zinc/28/16/60/188281660.db2.gz OHYMPUVDDALTRH-UHFFFAOYSA-N 1 0 207.233 -0.580 50 0 BBAARO [NH3+]CCN1C(=O)c2ccccc2S1(=O)=O ZINC000019510551 181392291 /nfs/dbraw/zinc/39/22/91/181392291.db2.gz MHUGPXDLFIAQMP-UHFFFAOYSA-N 1 0 226.257 -0.210 50 0 BBAARO O=C(CN1CCCC1=O)N1CC[NH2+]CC1 ZINC000019510697 356793691 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/nfs/dbraw/zinc/26/13/08/167261308.db2.gz WOTIBMPUIACMOE-JTQLQIEISA-N 1 0 202.298 -0.323 50 0 BBAARO CC(C)OC[C@H](O)CN1CC[NH2+]CC1 ZINC000019735666 167270403 /nfs/dbraw/zinc/27/04/03/167270403.db2.gz WOTIBMPUIACMOE-SNVBAGLBSA-N 1 0 202.298 -0.323 50 0 BBAARO CN(C)S(=O)(=O)NCC[C@@H]1CCCC[NH2+]1 ZINC000019749194 172514203 /nfs/dbraw/zinc/51/42/03/172514203.db2.gz BCGYECUDUCWXTE-VIFPVBQESA-N 1 0 235.353 -0.085 50 0 BBAARO CN(C)S(=O)(=O)NCC[C@H]1CCCC[NH2+]1 ZINC000019749195 342956330 /nfs/dbraw/zinc/95/63/30/342956330.db2.gz BCGYECUDUCWXTE-SECBINFHSA-N 1 0 235.353 -0.085 50 0 BBAARO CN(C)N1C(=O)C[C@H]([NH+]2CCCC2)C1=O ZINC000019758119 343271679 /nfs/dbraw/zinc/27/16/79/343271679.db2.gz LZBJENBTIYAIIS-QMMMGPOBSA-N 1 0 211.265 -0.314 50 0 BBAARO Cn1cc(CN2CC[N@H+](C)[C@@H](CCO)C2)cn1 ZINC000019794832 173090190 /nfs/dbraw/zinc/09/01/90/173090190.db2.gz CMBBRZGWTOXDDE-LBPRGKRZSA-N 1 0 238.335 -0.082 50 0 BBAARO CC[NH+]1CCN(c2cnnc(=O)[nH]2)CC1 ZINC000019795411 132311279 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PDULOMYBMMGZIL-UHFFFAOYSA-N 1 0 213.325 -0.258 50 0 BBAARO O=C(CN1CC[NH2+]CC1)Nc1nccs1 ZINC000019850311 342959864 /nfs/dbraw/zinc/95/98/64/342959864.db2.gz YWWRBWVAUWLRIZ-UHFFFAOYSA-N 1 0 226.305 -0.013 50 0 BBAARO CC[NH+]1CCN(CNC(=O)c2cnccn2)CC1 ZINC000019901764 342962171 /nfs/dbraw/zinc/96/21/71/342962171.db2.gz BNKHKKPTBZNXCH-UHFFFAOYSA-N 1 0 249.318 -0.199 50 0 BBAARO C[NH+]1CCN(CNC(=O)c2cnccn2)CC1 ZINC000019901786 173081692 /nfs/dbraw/zinc/08/16/92/173081692.db2.gz ZTNOSNSPGDXALT-UHFFFAOYSA-N 1 0 235.291 -0.589 50 0 BBAARO COCCCNC(=O)CN1CC[NH2+]CC1 ZINC000019976569 174239117 /nfs/dbraw/zinc/23/91/17/174239117.db2.gz NYDJHEJJJKWIMQ-UHFFFAOYSA-N 1 0 215.297 -0.956 50 0 BBAARO C[C@H](C(=O)N1CCCC1)N1CC[NH2+]CC1 ZINC000019976905 342965737 /nfs/dbraw/zinc/96/57/37/342965737.db2.gz HAOIQARFNNZHFD-SNVBAGLBSA-N 1 0 211.309 -0.098 50 0 BBAARO C[C@@H](C(=O)N1CCCC1)N1CC[NH2+]CC1 ZINC000019976908 342965633 /nfs/dbraw/zinc/96/56/33/342965633.db2.gz HAOIQARFNNZHFD-JTQLQIEISA-N 1 0 211.309 -0.098 50 0 BBAARO COCCNC(=O)[C@@H](C)N1CC[NH2+]CC1 ZINC000019976939 174326031 /nfs/dbraw/zinc/32/60/31/174326031.db2.gz RNDNAHDTNPUYFM-SECBINFHSA-N 1 0 215.297 -0.957 50 0 BBAARO COCCNC(=O)[C@H](C)N1CC[NH2+]CC1 ZINC000019976941 174326890 /nfs/dbraw/zinc/32/68/90/174326890.db2.gz RNDNAHDTNPUYFM-VIFPVBQESA-N 1 0 215.297 -0.957 50 0 BBAARO COCCCNC(=O)[C@@H](C)N1CC[NH2+]CC1 ZINC000019976944 174242087 /nfs/dbraw/zinc/24/20/87/174242087.db2.gz ZNZCGOUDVRTKJI-SNVBAGLBSA-N 1 0 229.324 -0.567 50 0 BBAARO COCCCNC(=O)[C@H](C)N1CC[NH2+]CC1 ZINC000019976947 174244556 /nfs/dbraw/zinc/24/45/56/174244556.db2.gz ZNZCGOUDVRTKJI-JTQLQIEISA-N 1 0 229.324 -0.567 50 0 BBAARO C[C@H](C(=O)N1CCOCC1)N1CC[NH2+]CC1 ZINC000019976950 342965519 /nfs/dbraw/zinc/96/55/19/342965519.db2.gz NQNOAAWEKHQJFV-SNVBAGLBSA-N 1 0 227.308 -0.861 50 0 BBAARO C[C@@H](C(=O)N1CCOCC1)N1CC[NH2+]CC1 ZINC000019976953 342965637 /nfs/dbraw/zinc/96/56/37/342965637.db2.gz NQNOAAWEKHQJFV-JTQLQIEISA-N 1 0 227.308 -0.861 50 0 BBAARO O=C(C(=O)N1CC[NH2+]CC1)N1CCCC1 ZINC000019977664 384565199 /nfs/dbraw/zinc/56/51/99/384565199.db2.gz LCVHFJSVQYWOLA-UHFFFAOYSA-N 1 0 211.265 -0.959 50 0 BBAARO CC(=O)N[C@@H]1C2CN3CC1(C)C[N@H+](C2)CC3 ZINC000020111390 342969377 /nfs/dbraw/zinc/96/93/77/342969377.db2.gz JPPPYUYKCCUCJW-MOENNCHZSA-N 1 0 223.320 -0.242 50 0 BBAARO CC(=O)N[C@H]1C2CN3CC1(C)C[N@H+](C2)CC3 ZINC000020111392 342969154 /nfs/dbraw/zinc/96/91/54/342969154.db2.gz JPPPYUYKCCUCJW-CXQJBGSLSA-N 1 0 223.320 -0.242 50 0 BBAARO C[NH+](C)CCn1cnc2[nH]c(=O)[nH]c(=O)c21 ZINC000020112287 388755488 /nfs/dbraw/zinc/75/54/88/388755488.db2.gz HCLSJFNFSCAOOB-UHFFFAOYSA-N 1 0 223.236 -0.613 50 0 BBAARO CN(C)S(=O)(=O)N1CCC(C[NH3+])CC1 ZINC000020182553 342974665 /nfs/dbraw/zinc/97/46/65/342974665.db2.gz WBWPLOPHZFHPPQ-UHFFFAOYSA-N 1 0 221.326 -0.537 50 0 BBAARO Cn1cc(C(=O)NC2CC[NH2+]CC2)cn1 ZINC000020216015 342977697 /nfs/dbraw/zinc/97/76/97/342977697.db2.gz IRSAICAJPYRZHA-UHFFFAOYSA-N 1 0 208.265 -0.098 50 0 BBAARO 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O=C(CCN1CC[NH2+]CC1)N1CCOCC1 ZINC000022927735 343056965 /nfs/dbraw/zinc/05/69/65/343056965.db2.gz LDHALCOGQHPMNU-UHFFFAOYSA-N 1 0 227.308 -0.860 50 0 BBAARO C[C@H]1C[N@H+](CCO)[C@@H](C)CN1CCO ZINC000022947968 177253043 /nfs/dbraw/zinc/25/30/43/177253043.db2.gz VVURKMSVSTUWJQ-UWVGGRQHSA-N 1 0 202.298 -0.634 50 0 BBAARO CCCNC(=O)C(=O)NCC1CC[NH+](C)CC1 ZINC000022998981 169212590 /nfs/dbraw/zinc/21/25/90/169212590.db2.gz SSKFIMKDTSRKGV-UHFFFAOYSA-N 1 0 241.335 -0.029 50 0 BBAARO CCNC(=O)C(=O)NCC1CC[NH+](C)CC1 ZINC000022999066 170042624 /nfs/dbraw/zinc/04/26/24/170042624.db2.gz SYVBIQXSUCRDDY-UHFFFAOYSA-N 1 0 227.308 -0.420 50 0 BBAARO CC(C)NC(=O)C(=O)NCC1CC[NH+](C)CC1 ZINC000022999067 167036334 /nfs/dbraw/zinc/03/63/34/167036334.db2.gz ZBEFFSPRTMHCCH-UHFFFAOYSA-N 1 0 241.335 -0.031 50 0 BBAARO C[NH+]1CCC(CNC(=O)C(=O)NC2CC2)CC1 ZINC000022999069 172986076 /nfs/dbraw/zinc/98/60/76/172986076.db2.gz UMNTXXHQPHHAPI-UHFFFAOYSA-N 1 0 239.319 -0.277 50 0 BBAARO O=C(CN1CC[NH2+]CC1)NC1CCCC1 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WTOYOSIORASZFO-QWRGUYRKSA-N 1 0 239.319 -0.984 50 0 BBAARO O=C([C@H]1C[C@H](O)C[NH2+]1)N1CCN(C2CC2)CC1 ZINC000037827017 358479134 /nfs/dbraw/zinc/47/91/34/358479134.db2.gz WTOYOSIORASZFO-WDEREUQCSA-N 1 0 239.319 -0.984 50 0 BBAARO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCN(C2CC2)CC1 ZINC000037827018 182625778 /nfs/dbraw/zinc/62/57/78/182625778.db2.gz WTOYOSIORASZFO-MNOVXSKESA-N 1 0 239.319 -0.984 50 0 BBAARO O=C([C@H]1C[C@@H](O)C[NH2+]1)N1CCN(C2CC2)CC1 ZINC000037827019 358478863 /nfs/dbraw/zinc/47/88/63/358478863.db2.gz WTOYOSIORASZFO-GHMZBOCLSA-N 1 0 239.319 -0.984 50 0 BBAARO [NH3+]CC(=O)NCC(=O)NCc1ccccc1 ZINC000037870845 181352139 /nfs/dbraw/zinc/35/21/39/181352139.db2.gz RMLANVRSNGOOGK-UHFFFAOYSA-N 1 0 221.260 -0.622 50 0 BBAARO O=C(C[C@@H]1CCS(=O)(=O)C1)N1CC[NH2+]CC1 ZINC000037878435 182021569 /nfs/dbraw/zinc/02/15/69/182021569.db2.gz CMVTXIPZQVKDSG-VIFPVBQESA-N 1 0 246.332 -0.757 50 0 BBAARO O=C(C[C@H]1CCS(=O)(=O)C1)N1CC[NH2+]CC1 ZINC000037878437 182030970 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RZINTGMACQMYCE-UHFFFAOYSA-N 1 0 204.237 -0.466 50 0 BBAARO [NH3+]CCN1CCN(S(=O)(=O)C2CC2)CC1 ZINC000038478413 181391931 /nfs/dbraw/zinc/39/19/31/181391931.db2.gz MESYZSKDKPJSHI-UHFFFAOYSA-N 1 0 233.337 -0.945 50 0 BBAARO O=S(=O)(NC1CC[NH2+]CC1)C1CC1 ZINC000038478420 182894850 /nfs/dbraw/zinc/89/48/50/182894850.db2.gz WLAOAQMYBLONJR-UHFFFAOYSA-N 1 0 204.295 -0.180 50 0 BBAARO CN(c1ncccc1C[NH3+])S(C)(=O)=O ZINC000038540291 343376700 /nfs/dbraw/zinc/37/67/00/343376700.db2.gz JPOHQSSYLJWDAT-UHFFFAOYSA-N 1 0 215.278 -0.064 50 0 BBAARO Cc1cc(N2CCN(CCO)CC2)nc(N)[nH+]1 ZINC000038590322 132346472 /nfs/dbraw/zinc/34/64/72/132346472.db2.gz HHQYMNKTLUBJAS-UHFFFAOYSA-N 1 0 237.307 -0.518 50 0 BBAARO CC(C)(O)COC(=O)N1CC[NH2+]CC1 ZINC000038633011 384091368 /nfs/dbraw/zinc/09/13/68/384091368.db2.gz BEBULARNHRENRL-UHFFFAOYSA-N 1 0 202.254 -0.201 50 0 BBAARO NS(=O)(=O)c1ccc(C(=[NH2+])NO)cc1 ZINC000038824357 181200346 /nfs/dbraw/zinc/20/03/46/181200346.db2.gz FHZZXMZEEYPHGP-UHFFFAOYSA-N 1 0 215.234 -0.362 50 0 BBAARO [NH3+]C[C@H]1CN(c2ncnc3nc[nH]c32)CCO1 ZINC000039001860 132346389 /nfs/dbraw/zinc/34/63/89/132346389.db2.gz VNGSDLIBIYNHKQ-ZETCQYMHSA-N 1 0 234.263 -0.483 50 0 in-vitro BBAARO CC(C)(C)OC(=O)N1C[C@@H](N)[C@H]([NH3+])C1 ZINC000039084927 384101279 /nfs/dbraw/zinc/10/12/79/384101279.db2.gz MOFRNGKMXMQTQR-RNFRBKRXSA-N 1 0 201.270 -0.108 50 0 BBAARO CN1C(=O)C[S@@](=O)C12CC[NH2+]CC2 ZINC000039105093 343384855 /nfs/dbraw/zinc/38/48/55/343384855.db2.gz WAKHPQZSPNXYGN-ZDUSSCGKSA-N 1 0 202.279 -0.713 50 0 BBAARO CN1C(=O)C[S@](=O)C12CC[NH2+]CC2 ZINC000039105094 343384846 /nfs/dbraw/zinc/38/48/46/343384846.db2.gz WAKHPQZSPNXYGN-CYBMUJFWSA-N 1 0 202.279 -0.713 50 0 BBAARO Cn1c(SCC[NH3+])cc(=O)n(C)c1=O ZINC000039109645 582675839 /nfs/dbraw/zinc/67/58/39/582675839.db2.gz PNENKRMTYKFFBF-UHFFFAOYSA-N 1 0 215.278 -0.865 50 0 BBAARO Cn1cc(CN2CC[N@H+](C)[C@H](CCO)C2)cn1 ZINC000039479177 173090250 /nfs/dbraw/zinc/09/02/50/173090250.db2.gz CMBBRZGWTOXDDE-GFCCVEGCSA-N 1 0 238.335 -0.082 50 0 BBAARO 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BBAARO c1ncn(CC[NH2+]CCn2cncn2)n1 ZINC000057218661 384932421 /nfs/dbraw/zinc/93/24/21/384932421.db2.gz OHXUXLWPMWKQEK-UHFFFAOYSA-N 1 0 207.241 -0.841 50 0 BBAARO Cc1nnc(N2CC[NH2+]CC2)c(C(N)=O)c1C ZINC000057218713 132365564 /nfs/dbraw/zinc/36/55/64/132365564.db2.gz XABSHLJFYSPNLI-UHFFFAOYSA-N 1 0 235.291 -0.398 50 0 BBAARO NS(=O)(=O)c1ccc(F)c(C[NH3+])c1 ZINC000057218959 384932451 /nfs/dbraw/zinc/93/24/51/384932451.db2.gz QIDSKURYVCYEIY-UHFFFAOYSA-N 1 0 204.226 -0.068 50 0 BBAARO CCCNC(=S)NC[C@@H](O)C[NH+](C)C ZINC000057279662 169254706 /nfs/dbraw/zinc/25/47/06/169254706.db2.gz OOLXNOXMOYRNGY-MRVPVSSYSA-N 1 0 219.354 -0.217 50 0 BBAARO CC(C)NC(=S)NC[C@H](O)C[NH+](C)C ZINC000057279664 167091918 /nfs/dbraw/zinc/09/19/18/167091918.db2.gz NSJGUIYPRSHPBG-QMMMGPOBSA-N 1 0 219.354 -0.219 50 0 BBAARO CC(C)NC(=S)NC[C@@H](O)C[NH+](C)C ZINC000057279665 167092613 /nfs/dbraw/zinc/09/26/13/167092613.db2.gz NSJGUIYPRSHPBG-MRVPVSSYSA-N 1 0 219.354 -0.219 50 0 BBAARO CCNC(=S)NC[C@H](O)C[NH+](C)C ZINC000057279667 170106887 /nfs/dbraw/zinc/10/68/87/170106887.db2.gz UCPSMUNRCWTPNZ-ZETCQYMHSA-N 1 0 205.327 -0.607 50 0 BBAARO CCNC(=S)NC[C@@H](O)C[NH+](C)C ZINC000057279669 170105327 /nfs/dbraw/zinc/10/53/27/170105327.db2.gz UCPSMUNRCWTPNZ-SSDOTTSWSA-N 1 0 205.327 -0.607 50 0 BBAARO COCc1cc(=O)[nH]c(N2CC[C@H]([NH3+])C2)n1 ZINC000057329826 192088316 /nfs/dbraw/zinc/08/83/16/192088316.db2.gz QNQLPWVUKYQMRM-ZETCQYMHSA-N 1 0 224.264 -0.546 50 0 BBAARO COCc1cc(=O)[nH]c(N2CC[C@@H]([NH3+])C2)n1 ZINC000057329830 192088366 /nfs/dbraw/zinc/08/83/66/192088366.db2.gz QNQLPWVUKYQMRM-SSDOTTSWSA-N 1 0 224.264 -0.546 50 0 BBAARO [NH3+][C@@H](Cc1ccccc1)C(=O)NCCO ZINC000057394668 384942316 /nfs/dbraw/zinc/94/23/16/384942316.db2.gz FGXRCJWOYQHDOL-JTQLQIEISA-N 1 0 208.261 -0.335 50 0 BBAARO [NH3+][C@H](Cc1ccccc1)C(=O)NCCO ZINC000057394670 384943691 /nfs/dbraw/zinc/94/36/91/384943691.db2.gz FGXRCJWOYQHDOL-SNVBAGLBSA-N 1 0 208.261 -0.335 50 0 BBAARO [NH3+]CCn1c2ccccc2[nH]c(=O)c1=O ZINC000057492834 384950959 /nfs/dbraw/zinc/95/09/59/384950959.db2.gz NSQDCOYVZCCZMG-UHFFFAOYSA-N 1 0 205.217 -0.352 50 0 BBAARO COC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000057916105 384974043 /nfs/dbraw/zinc/97/40/43/384974043.db2.gz LMMCSPQKCDZVTC-JTQLQIEISA-N 1 0 236.271 -0.154 50 0 BBAARO CC(C)COC[C@H](O)CNC1=[NH+]CCN1 ZINC000058184945 398071967 /nfs/dbraw/zinc/07/19/67/398071967.db2.gz MBGOVEWDSWPXGM-SECBINFHSA-N 1 0 215.297 -0.431 50 0 BBAARO CC(C)COC[C@@H](O)CNC1=[NH+]CCN1 ZINC000058184947 398072049 /nfs/dbraw/zinc/07/20/49/398072049.db2.gz MBGOVEWDSWPXGM-VIFPVBQESA-N 1 0 215.297 -0.431 50 0 BBAARO CCOC(=O)C[C@H]1C(=O)N(C)CCN1C ZINC000058255684 170233510 /nfs/dbraw/zinc/23/35/10/170233510.db2.gz WEMYXEXUJVSRTJ-QMMMGPOBSA-N 1 0 214.265 -0.288 50 0 BBAARO CCOC(=O)C[C@@H]1C(=O)N(C)CCN1C ZINC000058255688 170232301 /nfs/dbraw/zinc/23/23/01/170232301.db2.gz WEMYXEXUJVSRTJ-MRVPVSSYSA-N 1 0 214.265 -0.288 50 0 BBAARO COC(=O)CS(=O)(=O)C1CC[NH2+]CC1 ZINC000058256063 384992513 /nfs/dbraw/zinc/99/25/13/384992513.db2.gz YLRGIKCWRBOTAM-UHFFFAOYSA-N 1 0 221.278 -0.674 50 0 BBAARO CNC(=O)NC(=O)[C@H](C)[N@H+](C)C[C@@H]1CCCO1 ZINC000058265007 173288404 /nfs/dbraw/zinc/28/84/04/173288404.db2.gz UXOHJJMRZFNLHR-IUCAKERBSA-N 1 0 243.307 -0.059 50 0 BBAARO CNC(=O)NC(=O)[C@@H](C)[N@H+](C)C[C@@H]1CCCO1 ZINC000058265008 173287768 /nfs/dbraw/zinc/28/77/68/173287768.db2.gz UXOHJJMRZFNLHR-BDAKNGLRSA-N 1 0 243.307 -0.059 50 0 BBAARO COCCN(CCO)CC(=O)NC(C)(C)C ZINC000058431141 174294072 /nfs/dbraw/zinc/29/40/72/174294072.db2.gz TYALEQMUJYTCNO-UHFFFAOYSA-N 1 0 232.324 -0.158 50 0 BBAARO [NH3+]Cc1ccc(S(=O)(=O)CCO)cc1 ZINC000059792669 385054714 /nfs/dbraw/zinc/05/47/14/385054714.db2.gz JFHKQOYOOBBCIF-UHFFFAOYSA-N 1 0 215.274 -0.089 50 0 BBAARO COCCN(C)CCNC(=[NH2+])NC1CC1 ZINC000061399654 174275231 /nfs/dbraw/zinc/27/52/31/174275231.db2.gz NLSGCIKXXJLRSA-UHFFFAOYSA-N 1 0 214.313 -0.159 50 0 BBAARO O=c1cccnn1CCN1CC[NH2+]CC1 ZINC000061403311 183004103 /nfs/dbraw/zinc/00/41/03/183004103.db2.gz ZQUHATANABEQCH-UHFFFAOYSA-N 1 0 208.265 -0.852 50 0 BBAARO CC[C@@H](C(N)=O)[NH+]1CCC(CC(N)=O)CC1 ZINC000061679461 386478777 /nfs/dbraw/zinc/47/87/77/386478777.db2.gz YKLVXDWLWZOFGN-VIFPVBQESA-N 1 0 227.308 -0.162 50 0 BBAARO CC[C@H](C(N)=O)[NH+]1CCC(CC(N)=O)CC1 ZINC000061679462 171243553 /nfs/dbraw/zinc/24/35/53/171243553.db2.gz YKLVXDWLWZOFGN-SECBINFHSA-N 1 0 227.308 -0.162 50 0 BBAARO O=C(CN1CC[C@H](O)C1)NCC(F)(F)F ZINC000061707735 398343697 /nfs/dbraw/zinc/34/36/97/398343697.db2.gz KFCFRWHXMGTFCO-LURJTMIESA-N 1 0 226.198 -0.269 50 0 BBAARO Cn1ccnc(N2CCC([NH3+])CC2)c1=O ZINC000061714766 343727670 /nfs/dbraw/zinc/72/76/70/343727670.db2.gz VQGXNRUFPSOPQQ-UHFFFAOYSA-N 1 0 208.265 -0.292 50 0 BBAARO Cn1ccnc(N2CCC[C@H]([NH3+])C2)c1=O ZINC000061752369 343728609 /nfs/dbraw/zinc/72/86/09/343728609.db2.gz NDSZCILCRDHABL-QMMMGPOBSA-N 1 0 208.265 -0.292 50 0 BBAARO Cn1ccnc(N2CCC[C@@H]([NH3+])C2)c1=O ZINC000061752370 343728558 /nfs/dbraw/zinc/72/85/58/343728558.db2.gz NDSZCILCRDHABL-MRVPVSSYSA-N 1 0 208.265 -0.292 50 0 BBAARO C[NH2+]CC(=O)NC1(C(=O)OC)CCCC1 ZINC000061958003 173327622 /nfs/dbraw/zinc/32/76/22/173327622.db2.gz JAXPUMRBKGAZFQ-UHFFFAOYSA-N 1 0 214.265 -0.192 50 0 BBAARO COc1cc(C[NH2+][C@@H]2COC[C@@H]2O)ccn1 ZINC000062070128 641019564 /nfs/dbraw/zinc/01/95/64/641019564.db2.gz USHOMPOZHKUCDR-ZJUUUORDSA-N 1 0 224.260 -0.061 50 0 BBAARO COc1cc(C[NH2+][C@H]2COC[C@@H]2O)ccn1 ZINC000062070129 641020262 /nfs/dbraw/zinc/02/02/62/641020262.db2.gz USHOMPOZHKUCDR-UWVGGRQHSA-N 1 0 224.260 -0.061 50 0 BBAARO COc1cc(C[NH2+][C@@H]2COC[C@H]2O)ccn1 ZINC000062070130 641020318 /nfs/dbraw/zinc/02/03/18/641020318.db2.gz USHOMPOZHKUCDR-NXEZZACHSA-N 1 0 224.260 -0.061 50 0 BBAARO COc1cc(C[NH2+][C@H]2COC[C@H]2O)ccn1 ZINC000062070131 641019469 /nfs/dbraw/zinc/01/94/69/641019469.db2.gz USHOMPOZHKUCDR-VHSXEESVSA-N 1 0 224.260 -0.061 50 0 BBAARO C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)[C@@H]1CC[NH2+]C1 ZINC000062115222 176221996 /nfs/dbraw/zinc/22/19/96/176221996.db2.gz CVZUPCPPRMDAKB-BBBLOLIVSA-N 1 0 239.319 -0.292 50 0 BBAARO C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)[C@@H]1CC[NH2+]C1 ZINC000062115224 176196787 /nfs/dbraw/zinc/19/67/87/176196787.db2.gz CVZUPCPPRMDAKB-OPRDCNLKSA-N 1 0 239.319 -0.292 50 0 BBAARO COC(=O)CCNC(=O)[C@@H]1CC[NH2+]C1 ZINC000062116356 173559638 /nfs/dbraw/zinc/55/96/38/173559638.db2.gz ZHZKWQQINYOTCM-SSDOTTSWSA-N 1 0 200.238 -0.725 50 0 BBAARO COC(=O)CCNC(=O)[C@H]1CC[NH2+]C1 ZINC000062116357 386569478 /nfs/dbraw/zinc/56/94/78/386569478.db2.gz ZHZKWQQINYOTCM-ZETCQYMHSA-N 1 0 200.238 -0.725 50 0 BBAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1cscn1 ZINC000062358481 385133582 /nfs/dbraw/zinc/13/35/82/385133582.db2.gz RGZUHNWULDLUDH-XPUUQOCRSA-N 1 0 227.289 -0.140 50 0 BBAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)c1cscn1 ZINC000062358487 174899393 /nfs/dbraw/zinc/89/93/93/174899393.db2.gz RGZUHNWULDLUDH-SVRRBLITSA-N 1 0 227.289 -0.140 50 0 BBAARO Cc1cc(OC2C[NH2+]C2)n2ncnc2n1 ZINC000062810162 178207702 /nfs/dbraw/zinc/20/77/02/178207702.db2.gz KVLWYAYHSKVMHK-UHFFFAOYSA-N 1 0 205.221 -0.217 50 0 BBAARO CNC(=O)CNC(=O)C1(C)CC[NH2+]CC1 ZINC000062839773 173275692 /nfs/dbraw/zinc/27/56/92/173275692.db2.gz PVQHAVIVCSINEJ-UHFFFAOYSA-N 1 0 213.281 -0.762 50 0 BBAARO COCCN1C[C@H](C(N)=[NH2+])C(=O)NC1=O ZINC000063110709 174318909 /nfs/dbraw/zinc/31/89/09/174318909.db2.gz CCGMYOSSHNIRNN-RXMQYKEDSA-N 1 0 214.225 -0.423 50 0 BBAARO COCCN1C[C@@H](C(N)=[NH2+])C(=O)NC1=O ZINC000063110710 174317061 /nfs/dbraw/zinc/31/70/61/174317061.db2.gz CCGMYOSSHNIRNN-YFKPBYRVSA-N 1 0 214.225 -0.423 50 0 BBAARO Cn1nc(CN2CCOCC2)c2c1CC[NH2+]C2 ZINC000064567300 387226765 /nfs/dbraw/zinc/22/67/65/387226765.db2.gz FHGORFMJLXDFAM-UHFFFAOYSA-N 1 0 236.319 -0.102 50 0 BBAARO CSC(=O)[C@@H]([NH3+])CCCNC(N)=O ZINC000065356716 398039996 /nfs/dbraw/zinc/03/99/96/398039996.db2.gz BISNTKYIDXGJMA-YFKPBYRVSA-N 1 0 205.283 -0.348 50 0 BBAARO C[NH2+]CCNC(=O)c1cnc(N(C)C)nc1C ZINC000065372960 173355895 /nfs/dbraw/zinc/35/58/95/173355895.db2.gz CYAHYZQWOCSRLI-UHFFFAOYSA-N 1 0 237.307 -0.200 50 0 BBAARO CC[C@H]([NH2+]C(CO)CO)c1ccnn1C ZINC000065374721 385303351 /nfs/dbraw/zinc/30/33/51/385303351.db2.gz PPRDDYJPFWBNLP-VIFPVBQESA-N 1 0 213.281 -0.186 50 0 BBAARO CC[C@@H]([NH2+]C(CO)CO)c1ccnn1C ZINC000065374723 385302865 /nfs/dbraw/zinc/30/28/65/385302865.db2.gz PPRDDYJPFWBNLP-SECBINFHSA-N 1 0 213.281 -0.186 50 0 BBAARO COCC(=O)N1C[C@H]([NH+](C)C)C[C@H]1CO ZINC000065375476 174045383 /nfs/dbraw/zinc/04/53/83/174045383.db2.gz RLJKGNIEMOLCQX-BDAKNGLRSA-N 1 0 216.281 -0.844 50 0 BBAARO COCC[C@@H]1CN(C(CO)CO)CCO1 ZINC000065376456 174398746 /nfs/dbraw/zinc/39/87/46/174398746.db2.gz JUXXXRATHZTXFF-SNVBAGLBSA-N 1 0 219.281 -0.923 50 0 BBAARO C[C@@H](CO)[NH2+]CCSc1nnnn1C ZINC000065381582 136210799 /nfs/dbraw/zinc/21/07/99/136210799.db2.gz KAGMBWWCENOULK-LURJTMIESA-N 1 0 217.298 -0.727 50 0 BBAARO C[C@H](CO)[NH2+]CCSc1nnnn1C ZINC000065381584 136210674 /nfs/dbraw/zinc/21/06/74/136210674.db2.gz KAGMBWWCENOULK-ZCFIWIBFSA-N 1 0 217.298 -0.727 50 0 BBAARO CN(CC[NH2+]C1CCN(C)CC1)S(C)(=O)=O ZINC000065382817 385304343 /nfs/dbraw/zinc/30/43/43/385304343.db2.gz UGMNITKZFGTWHZ-UHFFFAOYSA-N 1 0 249.380 -0.438 50 0 BBAARO CCOC(=O)CN1C[C@H]([NH+](C)C)C[C@H]1CO ZINC000065398604 170222061 /nfs/dbraw/zinc/22/20/61/170222061.db2.gz PBUWBDMDCIGGPB-ZJUUUORDSA-N 1 0 230.308 -0.454 50 0 BBAARO Cc1ncc(C(=O)N[C@@H]2C[C@@H](CO)[N@H+](C)C2)[nH]1 ZINC000065421731 385309609 /nfs/dbraw/zinc/30/96/09/385309609.db2.gz ZJPGKJNNDVNDDY-BDAKNGLRSA-N 1 0 238.291 -0.487 50 0 BBAARO NC(=O)CC[C@H]1CCC[N@@H+](C(CO)CO)C1 ZINC000065423009 181227534 /nfs/dbraw/zinc/22/75/34/181227534.db2.gz WJLVTSXINRWUGC-SECBINFHSA-N 1 0 230.308 -0.683 50 0 BBAARO NC(=O)CC[C@@H]1CCC[N@@H+](C(CO)CO)C1 ZINC000065423011 181227580 /nfs/dbraw/zinc/22/75/80/181227580.db2.gz WJLVTSXINRWUGC-VIFPVBQESA-N 1 0 230.308 -0.683 50 0 BBAARO COC[C@H](C)[NH2+]CCS(=O)(=O)N(C)C ZINC000065460181 385630662 /nfs/dbraw/zinc/63/06/62/385630662.db2.gz 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238.378 -0.026 50 0 BBAARO CN(CC[NH2+][C@@H]1CCSC1)S(C)(=O)=O ZINC000065525621 388084304 /nfs/dbraw/zinc/08/43/04/388084304.db2.gz VORZKBNPKWLWFF-MRVPVSSYSA-N 1 0 238.378 -0.027 50 0 BBAARO CN(CC[NH2+][C@H]1CCSC1)S(C)(=O)=O ZINC000065525623 388084430 /nfs/dbraw/zinc/08/44/30/388084430.db2.gz VORZKBNPKWLWFF-QMMMGPOBSA-N 1 0 238.378 -0.027 50 0 BBAARO CCOC(=O)c1nn(CCO)c2c1C[NH2+]CC2 ZINC000065526531 170309087 /nfs/dbraw/zinc/30/90/87/170309087.db2.gz COYPZORMSDGLMZ-UHFFFAOYSA-N 1 0 239.275 -0.302 50 0 BBAARO COCCNC(=O)CN1CC[NH+](C(C)C)CC1 ZINC000065564465 174320179 /nfs/dbraw/zinc/32/01/79/174320179.db2.gz OLIVDSAVXHEXIL-UHFFFAOYSA-N 1 0 243.351 -0.225 50 0 BBAARO CC(C)(C)OC(=O)CN1CC[C@H]([NH3+])C1=O ZINC000066055280 383844288 /nfs/dbraw/zinc/84/42/88/383844288.db2.gz FULHJHJHVICZJU-ZETCQYMHSA-N 1 0 214.265 -0.112 50 0 BBAARO CC(C)(C)OC(=O)CN1CC[C@@H]([NH3+])C1=O ZINC000066055281 383845627 /nfs/dbraw/zinc/84/56/27/383845627.db2.gz FULHJHJHVICZJU-SSDOTTSWSA-N 1 0 214.265 -0.112 50 0 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-0.240 50 0 BBAARO COC(=O)[C@H]1CC(=O)N([C@H]2CCC[NH2+]C2)C1 ZINC000067802376 383950602 /nfs/dbraw/zinc/95/06/02/383950602.db2.gz IINHUIWHDJOGMV-IUCAKERBSA-N 1 0 226.276 -0.240 50 0 BBAARO CC(C)[C@H](Nc1cc(CC[NH3+])ncn1)C(N)=O ZINC000067804138 388406912 /nfs/dbraw/zinc/40/69/12/388406912.db2.gz HGFCKUIVPDUKBQ-JTQLQIEISA-N 1 0 237.307 -0.100 50 0 BBAARO [NH3+]Cc1n[nH]c(=O)n1-c1ccc2c(c1)OCO2 ZINC000067820809 383950328 /nfs/dbraw/zinc/95/03/28/383950328.db2.gz JAPCAFMDDLMHTE-UHFFFAOYSA-N 1 0 234.215 -0.252 50 0 BBAARO C[C@H]([NH3+])[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1 ZINC000067870507 176768707 /nfs/dbraw/zinc/76/87/07/176768707.db2.gz ZDLIFNAOCJUWIZ-LPEHRKFASA-N 1 0 228.292 -0.260 50 0 biogenic,in-vitro BBAARO [NH3+]CCc1n[nH]c(=O)n1-c1ccc2c(c1)OCO2 ZINC000067920896 383960011 /nfs/dbraw/zinc/96/00/11/383960011.db2.gz GNNPIUJXNBXBMY-UHFFFAOYSA-N 1 0 248.242 -0.210 50 0 BBAARO CC[C@@]1(C2CC[NH2+]CC2)NC(=O)NC1=O ZINC000067974648 171211201 /nfs/dbraw/zinc/21/12/01/171211201.db2.gz LHNKVNZEVVGKOC-JTQLQIEISA-N 1 0 211.265 -0.026 50 0 BBAARO CC[C@]1(C2CC[NH2+]CC2)NC(=O)NC1=O ZINC000067974649 383962582 /nfs/dbraw/zinc/96/25/82/383962582.db2.gz LHNKVNZEVVGKOC-SNVBAGLBSA-N 1 0 211.265 -0.026 50 0 BBAARO Cc1c[nH]c(CN2CCO[C@H](C[NH3+])C2)n1 ZINC000067975224 711884612 /nfs/dbraw/zinc/88/46/12/711884612.db2.gz MJIPIWIUJIFDPU-SECBINFHSA-N 1 0 210.281 -0.122 50 0 BBAARO Cc1c[nH]c(CN2CCO[C@@H](C[NH3+])C2)n1 ZINC000067975225 710916644 /nfs/dbraw/zinc/91/66/44/710916644.db2.gz MJIPIWIUJIFDPU-VIFPVBQESA-N 1 0 210.281 -0.122 50 0 BBAARO OC[C@H]1CCN(c2ncnc3c2CC[NH2+]C3)C1 ZINC000067982818 183153356 /nfs/dbraw/zinc/15/33/56/183153356.db2.gz YZWZNAHOXKUOGM-VIFPVBQESA-N 1 0 234.303 -0.059 50 0 BBAARO OC[C@@H]1CCN(c2ncnc3c2CC[NH2+]C3)C1 ZINC000067982819 183124872 /nfs/dbraw/zinc/12/48/72/183124872.db2.gz YZWZNAHOXKUOGM-SECBINFHSA-N 1 0 234.303 -0.059 50 0 BBAARO CC[NH+](CC)CC(=O)NCCN1CCOCC1 ZINC000068005869 134398287 /nfs/dbraw/zinc/39/82/87/134398287.db2.gz 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CC[C@@H](O)C[NH2+]C[C@@H]1CN(C)CCO1 ZINC000069597214 187767176 /nfs/dbraw/zinc/76/71/76/187767176.db2.gz ULZQQAHKVHTZMS-NXEZZACHSA-N 1 0 202.298 -0.323 50 0 BBAARO CC[C@H](O)C[NH2+]C[C@H]1CN(C)CCO1 ZINC000069597218 388421328 /nfs/dbraw/zinc/42/13/28/388421328.db2.gz ULZQQAHKVHTZMS-UWVGGRQHSA-N 1 0 202.298 -0.323 50 0 BBAARO CC[C@@H](O)C[NH2+]C[C@H]1CN(C)CCO1 ZINC000069597221 388421382 /nfs/dbraw/zinc/42/13/82/388421382.db2.gz ULZQQAHKVHTZMS-ZJUUUORDSA-N 1 0 202.298 -0.323 50 0 BBAARO CN(C)S(=O)(=O)N1CCC(CC[NH3+])CC1 ZINC000069729861 172513093 /nfs/dbraw/zinc/51/30/93/172513093.db2.gz SVBXLVRIJRZCEC-UHFFFAOYSA-N 1 0 235.353 -0.146 50 0 BBAARO COC(=O)CNC(=O)CC[NH+]1CCSCC1 ZINC000069740805 388426152 /nfs/dbraw/zinc/42/61/52/388426152.db2.gz ZMAQIMLRVSEPNL-UHFFFAOYSA-N 1 0 246.332 -0.286 50 0 BBAARO CNC(=O)NC(=O)C[N@@H+]1CCCC[C@H]1[C@H](C)O ZINC000069770727 173287329 /nfs/dbraw/zinc/28/73/29/173287329.db2.gz ZDOTYZQECPXLCP-IUCAKERBSA-N 1 0 243.307 -0.323 50 0 BBAARO CNC(=O)NC(=O)C[N@@H+]1CCCC[C@H]1[C@@H](C)O ZINC000069770728 173286959 /nfs/dbraw/zinc/28/69/59/173286959.db2.gz ZDOTYZQECPXLCP-BDAKNGLRSA-N 1 0 243.307 -0.323 50 0 BBAARO CNC(=O)NC(=O)C[N@@H+]1CCCC[C@@H]1[C@H](C)O ZINC000069770730 173286785 /nfs/dbraw/zinc/28/67/85/173286785.db2.gz ZDOTYZQECPXLCP-DTWKUNHWSA-N 1 0 243.307 -0.323 50 0 BBAARO CNC(=O)NC(=O)C[N@@H+]1CCCC[C@@H]1[C@@H](C)O ZINC000069770732 173286925 /nfs/dbraw/zinc/28/69/25/173286925.db2.gz ZDOTYZQECPXLCP-RKDXNWHRSA-N 1 0 243.307 -0.323 50 0 BBAARO Cn1cc([C@H]2[C@H](C[NH3+])OCCN2C)cn1 ZINC000069796528 383845718 /nfs/dbraw/zinc/84/57/18/383845718.db2.gz HILGYNKTYGDYRB-UWVGGRQHSA-N 1 0 210.281 -0.250 50 0 BBAARO C[NH2+]CCN(C)c1ccc(S(N)(=O)=O)cc1 ZINC000069802607 173353892 /nfs/dbraw/zinc/35/38/92/173353892.db2.gz XQOXJDNCGZUKDU-UHFFFAOYSA-N 1 0 243.332 -0.010 50 0 BBAARO COCC[N@@H+]1CCN(CCNC(C)=O)C[C@H]1C ZINC000069808203 174310060 /nfs/dbraw/zinc/31/00/60/174310060.db2.gz NLZCOCGIWQSEKA-LLVKDONJSA-N 1 0 243.351 -0.225 50 0 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/nfs/dbraw/zinc/06/96/69/384069669.db2.gz MQJURZYVGBIMTE-UHFFFAOYSA-N 1 0 232.247 -0.532 50 0 BBAARO O=C(CCc1ccccn1)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000077488428 488174033 /nfs/dbraw/zinc/17/40/33/488174033.db2.gz STZSKGXLLHJCJP-VXGBXAGGSA-N 1 0 249.314 -0.147 50 0 BBAARO O=c1[nH]c(N2CCOCC2)nc2c1CC[NH2+]C2 ZINC000077503874 384410573 /nfs/dbraw/zinc/41/05/73/384410573.db2.gz IEARHWZVDPIQSW-UHFFFAOYSA-N 1 0 236.275 -0.748 50 0 BBAARO CN(C)C(=O)CN(C)C(=O)[C@H]([NH3+])C(C)(C)C ZINC000077558745 172362734 /nfs/dbraw/zinc/36/27/34/172362734.db2.gz LZZARHWUPJWXOT-VIFPVBQESA-N 1 0 229.324 -0.094 50 0 BBAARO O=S(=O)([C@@H]1CC[NH2+]C1)N1CCCC1 ZINC000078875363 384470328 /nfs/dbraw/zinc/47/03/28/384470328.db2.gz YSPQEAFKBPVJKI-MRVPVSSYSA-N 1 0 204.295 -0.226 50 0 BBAARO O=S(=O)([C@H]1CC[NH2+]C1)N1CCCC1 ZINC000078875367 384469524 /nfs/dbraw/zinc/46/95/24/384469524.db2.gz YSPQEAFKBPVJKI-QMMMGPOBSA-N 1 0 204.295 -0.226 50 0 BBAARO C[C@@H]1C[N@H+](C)C[C@@H]1NS(=O)(=O)N1CCCC1 ZINC000078898892 356357227 /nfs/dbraw/zinc/35/72/27/356357227.db2.gz YSPAKYFXOOJNIR-ZJUUUORDSA-N 1 0 247.364 -0.133 50 0 BBAARO C[C@H]1C[N@H+](C)C[C@@H]1NS(=O)(=O)N1CCCC1 ZINC000078898897 356352337 /nfs/dbraw/zinc/35/23/37/356352337.db2.gz YSPAKYFXOOJNIR-UWVGGRQHSA-N 1 0 247.364 -0.133 50 0 BBAARO CC(C)(C)CC(=O)NC[C@H]1OC[C@@H]([NH3+])[C@@H]1O ZINC000078931531 388686389 /nfs/dbraw/zinc/68/63/89/388686389.db2.gz FSHILBWBGOHMRZ-MRTMQBJTSA-N 1 0 230.308 -0.374 50 0 biogenic,in-vitro BBAARO [NH3+][C@@H]1CO[C@H](CNC(=O)c2cccs2)[C@H]1O ZINC000078931551 388686993 /nfs/dbraw/zinc/68/69/93/388686993.db2.gz UNSYCOFXWQOOAG-BHNWBGBOSA-N 1 0 242.300 -0.435 50 0 biogenic,in-vitro BBAARO Cc1nc(N)[nH]c(=O)c1N1CC[NH2+]CC1 ZINC000079475844 384497890 /nfs/dbraw/zinc/49/78/90/384497890.db2.gz UMFRWVMNNPRGMK-UHFFFAOYSA-N 1 0 209.253 -0.930 50 0 BBAARO CC(C)(C)[C@H]([NH2+]CCN1CCOCC1)C(N)=O ZINC000081606307 353410980 /nfs/dbraw/zinc/41/09/80/353410980.db2.gz OUHFJFJMLVGVOY-SNVBAGLBSA-N 1 0 243.351 -0.192 50 0 BBAARO Nc1ccsc1C(=O)N1CC[C@@H]([NH3+])[C@H](O)C1 ZINC000082121991 384646903 /nfs/dbraw/zinc/64/69/03/384646903.db2.gz YOOCLTLKXFDKQR-HTRCEHHLSA-N 1 0 241.316 -0.136 50 0 BBAARO Cn1ccnc1C[N@@H+]1CC[C@]2(CC(=O)NC2=O)C1 ZINC000082128135 384648375 /nfs/dbraw/zinc/64/83/75/384648375.db2.gz WVANPVUOTKCRKC-LBPRGKRZSA-N 1 0 248.286 -0.341 50 0 BBAARO Cn1ccnc1C[N@@H+]1CC[C@@]2(CC(=O)NC2=O)C1 ZINC000082128138 384648192 /nfs/dbraw/zinc/64/81/92/384648192.db2.gz WVANPVUOTKCRKC-GFCCVEGCSA-N 1 0 248.286 -0.341 50 0 BBAARO CN(C[C@@H]1C[NH2+]CCO1)c1cccnn1 ZINC000082160241 172818499 /nfs/dbraw/zinc/81/84/99/172818499.db2.gz SCJNJJUOJIJHNU-VIFPVBQESA-N 1 0 208.265 -0.099 50 0 BBAARO CN(C[C@H]1C[NH2+]CCO1)c1cccnn1 ZINC000082160243 384648094 /nfs/dbraw/zinc/64/80/94/384648094.db2.gz SCJNJJUOJIJHNU-SECBINFHSA-N 1 0 208.265 -0.099 50 0 BBAARO c1nc(CN2CCOCC2)c2n1CC[NH2+]C2 ZINC000082363339 344832700 /nfs/dbraw/zinc/83/27/00/344832700.db2.gz MYIDSVMNKDOGDR-UHFFFAOYSA-N 1 0 222.292 -0.182 50 0 BBAARO CO[C@@H]1COCC[C@@H]1N1CC[NH2+]CC1 ZINC000082389902 384679519 /nfs/dbraw/zinc/67/95/19/384679519.db2.gz MCIDQOFLUGIVEJ-VHSXEESVSA-N 1 0 200.282 -0.305 50 0 BBAARO CO[C@H]1COCC[C@@H]1N1CC[NH2+]CC1 ZINC000082389903 384678088 /nfs/dbraw/zinc/67/80/88/384678088.db2.gz MCIDQOFLUGIVEJ-UWVGGRQHSA-N 1 0 200.282 -0.305 50 0 BBAARO CO[C@@H]1COCC[C@H]1N1CC[NH2+]CC1 ZINC000082389904 384677764 /nfs/dbraw/zinc/67/77/64/384677764.db2.gz MCIDQOFLUGIVEJ-NXEZZACHSA-N 1 0 200.282 -0.305 50 0 BBAARO CO[C@H]1COCC[C@H]1N1CC[NH2+]CC1 ZINC000082389905 384680276 /nfs/dbraw/zinc/68/02/76/384680276.db2.gz MCIDQOFLUGIVEJ-ZJUUUORDSA-N 1 0 200.282 -0.305 50 0 BBAARO CN1CCO[C@H](CNC(=[NH2+])NC2CC2)C1 ZINC000082393519 173107721 /nfs/dbraw/zinc/10/77/21/173107721.db2.gz ZZPPNSXGVXLAKU-SECBINFHSA-N 1 0 212.297 -0.407 50 0 BBAARO CC1(C)C[NH2+]CCN1CCS(C)(=O)=O ZINC000082475300 167967295 /nfs/dbraw/zinc/96/72/95/167967295.db2.gz WROYOBVWVDSLTQ-UHFFFAOYSA-N 1 0 220.338 -0.285 50 0 BBAARO Cc1nn(C)c(-n2cncn2)c1C(N)=[NH2+] ZINC000082584156 180333105 /nfs/dbraw/zinc/33/31/05/180333105.db2.gz GOOVULLJUGXLNQ-UHFFFAOYSA-N 1 0 205.225 -0.407 50 0 BBAARO [NH3+][C@@H](CN1CCCS1(=O)=O)C1CC1 ZINC000082597265 643351739 /nfs/dbraw/zinc/35/17/39/643351739.db2.gz TUPPAPPNKIPVAK-QMMMGPOBSA-N 1 0 204.295 -0.241 50 0 BBAARO [NH3+][C@H](CN1CCCS1(=O)=O)C1CC1 ZINC000082597267 643353707 /nfs/dbraw/zinc/35/37/07/643353707.db2.gz TUPPAPPNKIPVAK-MRVPVSSYSA-N 1 0 204.295 -0.241 50 0 BBAARO Cn1cc(CN2CC[NH2+]CC2)ccc1=O ZINC000082640453 491151216 /nfs/dbraw/zinc/15/12/16/491151216.db2.gz PORLETNJWAMRIU-UHFFFAOYSA-N 1 0 207.277 -0.210 50 0 BBAARO c1cnc2nc(CN3CC[NH2+]CC3)nn2c1 ZINC000082643036 711806431 /nfs/dbraw/zinc/80/64/31/711806431.db2.gz CUNFCHKCRWWMGK-UHFFFAOYSA-N 1 0 218.264 -0.471 50 0 BBAARO CN(C)c1ccc(C(=O)N2CC[NH2+]CC2)nn1 ZINC000082653418 487708035 /nfs/dbraw/zinc/70/80/35/487708035.db2.gz WDXQCROOKUJMKS-UHFFFAOYSA-N 1 0 235.291 -0.412 50 0 BBAARO CC(C)c1nnnn1CC(=O)N1CC[NH2+]CC1 ZINC000082654062 487708502 /nfs/dbraw/zinc/70/85/02/487708502.db2.gz NPYGNPOPUGNZFC-UHFFFAOYSA-N 1 0 238.295 -0.772 50 0 BBAARO CN1CCN(CCC2CC[NH2+]CC2)S1(=O)=O ZINC000082659183 173080903 /nfs/dbraw/zinc/08/09/03/173080903.db2.gz JSDIBUORKHUOCJ-UHFFFAOYSA-N 1 0 247.364 -0.132 50 0 BBAARO C[C@H]([NH3+])c1nnc(CCN2CCOCC2)[nH]1 ZINC000082751655 384712283 /nfs/dbraw/zinc/71/22/83/384712283.db2.gz KNLDMKKQPGYIEB-QMMMGPOBSA-N 1 0 225.296 -0.301 50 0 BBAARO C[C@@H]([NH3+])c1nnc(CCN2CCOCC2)[nH]1 ZINC000082751656 384711532 /nfs/dbraw/zinc/71/15/32/384711532.db2.gz KNLDMKKQPGYIEB-MRVPVSSYSA-N 1 0 225.296 -0.301 50 0 BBAARO COc1cc(N2CC[NH2+]CC2)nc(OC)n1 ZINC000083353337 398067761 /nfs/dbraw/zinc/06/77/61/398067761.db2.gz GMECHEUJLSJRGE-UHFFFAOYSA-N 1 0 224.264 -0.097 50 0 BBAARO O=C1C[C@H]([NH2+]CC2(O)CCCC2)C(=O)N1 ZINC000083466158 487913493 /nfs/dbraw/zinc/91/34/93/487913493.db2.gz PSJOYAZVOWDNGX-ZETCQYMHSA-N 1 0 212.249 -0.704 50 0 BBAARO O=C1C[C@H]([NH2+]CC2(O)CCCCC2)C(=O)N1 ZINC000083466365 487913527 /nfs/dbraw/zinc/91/35/27/487913527.db2.gz IZJPBHQQJUPHLS-QMMMGPOBSA-N 1 0 226.276 -0.314 50 0 BBAARO Cn1cc(N)c(C(=O)N[C@@H]2CC[N@H+](C)C2)n1 ZINC000083744869 527240111 /nfs/dbraw/zinc/24/01/11/527240111.db2.gz NXHHPUORIQEOBQ-SSDOTTSWSA-N 1 0 223.280 -0.564 50 0 BBAARO Cn1cc(N)c(C(=O)N[C@H]2CC[N@H+](C)C2)n1 ZINC000083744870 527239874 /nfs/dbraw/zinc/23/98/74/527239874.db2.gz NXHHPUORIQEOBQ-ZETCQYMHSA-N 1 0 223.280 -0.564 50 0 BBAARO O[C@@H](Cn1ccnc1)CN1CC[NH2+]CC1 ZINC000083814926 487938049 /nfs/dbraw/zinc/93/80/49/487938049.db2.gz BKSKDPSUAHSMSD-SNVBAGLBSA-N 1 0 210.281 -0.851 50 0 BBAARO O[C@H](Cn1ccnc1)CN1CC[NH2+]CC1 ZINC000083814927 487938125 /nfs/dbraw/zinc/93/81/25/487938125.db2.gz BKSKDPSUAHSMSD-JTQLQIEISA-N 1 0 210.281 -0.851 50 0 BBAARO C[N@H+](CCC(=O)NC(N)=O)CC1(O)CCCC1 ZINC000083859387 388063685 /nfs/dbraw/zinc/06/36/85/388063685.db2.gz MQQZIFQJGBRBEO-UHFFFAOYSA-N 1 0 243.307 -0.192 50 0 BBAARO CS(=O)(=O)CC1(C[NH3+])CCOCC1 ZINC000083984567 384825676 /nfs/dbraw/zinc/82/56/76/384825676.db2.gz ICABDHJZHGYFPZ-UHFFFAOYSA-N 1 0 207.295 -0.214 50 0 BBAARO COc1ccc(C[NH3+])cc1S(N)(=O)=O ZINC000084175962 175097100 /nfs/dbraw/zinc/09/71/00/175097100.db2.gz DEMFKPMNBDLOPL-UHFFFAOYSA-N 1 0 216.262 -0.199 50 0 BBAARO CN1CCN(C(=O)[C@@H]2CCC[C@H]([NH3+])C2)CC1=O ZINC000084202691 398092434 /nfs/dbraw/zinc/09/24/34/398092434.db2.gz BPEOVIVMHKXSTP-ZJUUUORDSA-N 1 0 239.319 -0.196 50 0 BBAARO CN1CCN(C(=O)[C@H]2CCC[C@H]([NH3+])C2)CC1=O ZINC000084202696 398092553 /nfs/dbraw/zinc/09/25/53/398092553.db2.gz BPEOVIVMHKXSTP-UWVGGRQHSA-N 1 0 239.319 -0.196 50 0 BBAARO CN1CCN(C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)CC1=O ZINC000084202697 135466291 /nfs/dbraw/zinc/46/62/91/135466291.db2.gz BPEOVIVMHKXSTP-NXEZZACHSA-N 1 0 239.319 -0.196 50 0 BBAARO CN1CCN(C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1=O ZINC000084202701 136290812 /nfs/dbraw/zinc/29/08/12/136290812.db2.gz BPEOVIVMHKXSTP-VHSXEESVSA-N 1 0 239.319 -0.196 50 0 BBAARO Cn1nccc1C[NH2+][C@@H]1CCC(=O)NC1=O ZINC000084386860 256527402 /nfs/dbraw/zinc/52/74/02/256527402.db2.gz ARJBHAZMIIRAJU-MRVPVSSYSA-N 1 0 222.248 -0.685 50 0 BBAARO Cn1nccc1C[NH2+][C@H]1CCC(=O)NC1=O ZINC000084386863 488049908 /nfs/dbraw/zinc/04/99/08/488049908.db2.gz ARJBHAZMIIRAJU-QMMMGPOBSA-N 1 0 222.248 -0.685 50 0 BBAARO O=C1CC[C@@H](NC2CC[NH2+]CC2)C(=O)N1 ZINC000084404485 322913406 /nfs/dbraw/zinc/91/34/06/322913406.db2.gz MLDKGUQUEWBRRX-MRVPVSSYSA-N 1 0 211.265 -0.867 50 0 BBAARO O=C1CC[C@H](NC2CC[NH2+]CC2)C(=O)N1 ZINC000084404487 322890529 /nfs/dbraw/zinc/89/05/29/322890529.db2.gz MLDKGUQUEWBRRX-QMMMGPOBSA-N 1 0 211.265 -0.867 50 0 BBAARO c1cc(N2CC[NH2+]CC2)nc(N2CCOCC2)n1 ZINC000084576141 398068180 /nfs/dbraw/zinc/06/81/80/398068180.db2.gz BLXRSUWLDAYMPT-UHFFFAOYSA-N 1 0 249.318 -0.277 50 0 BBAARO CNC(=O)C[NH2+][C@@](C)(CCO)COC ZINC000084637312 173278086 /nfs/dbraw/zinc/27/80/86/173278086.db2.gz PTEDRMNXQBCNCC-VIFPVBQESA-N 1 0 204.270 -0.891 50 0 BBAARO CC[C@@](C)(CC(=O)OC)[NH2+]CC(N)=O ZINC000084721112 488085349 /nfs/dbraw/zinc/08/53/49/488085349.db2.gz XQJZXSRZRAXZSD-VIFPVBQESA-N 1 0 202.254 -0.207 50 0 BBAARO CC[C@](C)(CC(=O)OC)[NH2+]CC(N)=O ZINC000084721114 488085397 /nfs/dbraw/zinc/08/53/97/488085397.db2.gz XQJZXSRZRAXZSD-SECBINFHSA-N 1 0 202.254 -0.207 50 0 BBAARO O=C1[C@H]2CC=CC[C@@H]2C(=O)N1C1C[NH2+]C1 ZINC000085256906 182841042 /nfs/dbraw/zinc/84/10/42/182841042.db2.gz FCDDVRSTFXQZRQ-IUCAKERBSA-N 1 0 206.245 -0.091 50 0 BBAARO O=S(=O)(C1CC1)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000085283100 182882270 /nfs/dbraw/zinc/88/22/70/182882270.db2.gz QAEZWDNLHQKLPK-OCAPTIKFSA-N 1 0 216.306 -0.370 50 0 BBAARO [NH3+][C@@H]1CCC[C@@H]1C(=O)N1CCN(CCO)CC1 ZINC000085358350 527351537 /nfs/dbraw/zinc/35/15/37/527351537.db2.gz JSIGKWPLQBCFKJ-WDEREUQCSA-N 1 0 241.335 -0.750 50 0 BBAARO [NH3+][C@@H]1CCC[C@H]1C(=O)N1CCN(CCO)CC1 ZINC000085358353 527357778 /nfs/dbraw/zinc/35/77/78/527357778.db2.gz JSIGKWPLQBCFKJ-GHMZBOCLSA-N 1 0 241.335 -0.750 50 0 BBAARO [NH3+][C@H]1CCC[C@@H]1C(=O)N1CCN(CCO)CC1 ZINC000085358355 527402934 /nfs/dbraw/zinc/40/29/34/527402934.db2.gz JSIGKWPLQBCFKJ-QWRGUYRKSA-N 1 0 241.335 -0.750 50 0 BBAARO [NH3+][C@H]1CCC[C@H]1C(=O)N1CCN(CCO)CC1 ZINC000085358357 527407505 /nfs/dbraw/zinc/40/75/05/527407505.db2.gz JSIGKWPLQBCFKJ-MNOVXSKESA-N 1 0 241.335 -0.750 50 0 BBAARO CC(=O)N1CCN(C(=O)[C@@H]2CCC[C@@H]2[NH3+])CC1 ZINC000085365190 519576757 /nfs/dbraw/zinc/57/67/57/519576757.db2.gz XZLFLRNSSKZQRW-MNOVXSKESA-N 1 0 239.319 -0.196 50 0 BBAARO CC(=O)N1CCN(C(=O)[C@H]2CCC[C@@H]2[NH3+])CC1 ZINC000085365192 519578970 /nfs/dbraw/zinc/57/89/70/519578970.db2.gz XZLFLRNSSKZQRW-QWRGUYRKSA-N 1 0 239.319 -0.196 50 0 BBAARO CC(=O)N1CCN(C(=O)[C@@H]2CCC[C@H]2[NH3+])CC1 ZINC000085365194 519577827 /nfs/dbraw/zinc/57/78/27/519577827.db2.gz XZLFLRNSSKZQRW-GHMZBOCLSA-N 1 0 239.319 -0.196 50 0 BBAARO CC(=O)N1CCN(C(=O)[C@H]2CCC[C@H]2[NH3+])CC1 ZINC000085365196 519579204 /nfs/dbraw/zinc/57/92/04/519579204.db2.gz XZLFLRNSSKZQRW-WDEREUQCSA-N 1 0 239.319 -0.196 50 0 BBAARO CCCC(=O)N1CCOC[C@@H]1C[N@H+](C)CCO ZINC000085469745 168540098 /nfs/dbraw/zinc/54/00/98/168540098.db2.gz UJGNGZFKOWOMTQ-NSHDSACASA-N 1 0 244.335 -0.062 50 0 BBAARO CCCC(=O)N1CCOC[C@H]1C[N@H+](C)CCO ZINC000085469746 387455160 /nfs/dbraw/zinc/45/51/60/387455160.db2.gz UJGNGZFKOWOMTQ-LLVKDONJSA-N 1 0 244.335 -0.062 50 0 BBAARO CCOCC(=O)N1CCOC[C@@H]1C[NH+](C)C ZINC000085469779 170341175 /nfs/dbraw/zinc/34/11/75/170341175.db2.gz LXEUGIPRZWUXOW-JTQLQIEISA-N 1 0 230.308 -0.188 50 0 BBAARO CCOCC(=O)N1CCOC[C@H]1C[NH+](C)C ZINC000085469780 170341588 /nfs/dbraw/zinc/34/15/88/170341588.db2.gz LXEUGIPRZWUXOW-SNVBAGLBSA-N 1 0 230.308 -0.188 50 0 BBAARO CC(C)(C)OC(=O)C(N)(N)CCC[NH3+] ZINC000085484739 384526939 /nfs/dbraw/zinc/52/69/39/384526939.db2.gz CFFVRJOPGOXIDP-UHFFFAOYSA-N 1 0 203.286 -0.319 50 0 BBAARO CN(C)CC[NH2+][C@@H]1CCS(=O)(=O)C1 ZINC000085594157 384958881 /nfs/dbraw/zinc/95/88/81/384958881.db2.gz GOWLRXOPUKQNAO-MRVPVSSYSA-N 1 0 206.311 -0.675 50 0 BBAARO CN(C)CC[NH2+][C@H]1CCS(=O)(=O)C1 ZINC000085594158 384955670 /nfs/dbraw/zinc/95/56/70/384955670.db2.gz GOWLRXOPUKQNAO-QMMMGPOBSA-N 1 0 206.311 -0.675 50 0 BBAARO c1nnc2nc(N3CC[NH2+]CC3)ccn12 ZINC000085863824 384971239 /nfs/dbraw/zinc/97/12/39/384971239.db2.gz KLXWQLDZLDBDRA-UHFFFAOYSA-N 1 0 204.237 -0.466 50 0 BBAARO O=C(NC[C@@H]1CCCC[C@@H]1O)[C@@H]1C[NH2+]CCO1 ZINC000085986522 388098284 /nfs/dbraw/zinc/09/82/84/388098284.db2.gz UWECCMXUZZVBIH-DCAQKATOSA-N 1 0 242.319 -0.358 50 0 BBAARO O=C(NC[C@@H]1CCCC[C@H]1O)[C@@H]1C[NH2+]CCO1 ZINC000085986525 135489805 /nfs/dbraw/zinc/48/98/05/135489805.db2.gz UWECCMXUZZVBIH-AXFHLTTASA-N 1 0 242.319 -0.358 50 0 BBAARO O=C(NC[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000085987324 135489405 /nfs/dbraw/zinc/48/94/05/135489405.db2.gz VYNDYQRRVWCKMB-NAKRPEOUSA-N 1 0 242.319 -0.624 50 0 BBAARO O=C(c1cn(C2C[NH2+]C2)nn1)N1CCCC1 ZINC000086194593 384996810 /nfs/dbraw/zinc/99/68/10/384996810.db2.gz DWOXNWSTUQPGQX-UHFFFAOYSA-N 1 0 221.264 -0.342 50 0 BBAARO O=C(NCC1CC1)c1cn(C2C[NH2+]C2)nn1 ZINC000086194607 182141130 /nfs/dbraw/zinc/14/11/30/182141130.db2.gz SKHFGMDPTXBEBB-UHFFFAOYSA-N 1 0 221.264 -0.438 50 0 BBAARO CC(C)OCCS(=O)(=O)NCC[NH3+] ZINC000086559089 167251200 /nfs/dbraw/zinc/25/12/00/167251200.db2.gz ZQWNJRQVMAFICE-UHFFFAOYSA-N 1 0 210.299 -0.711 50 0 BBAARO CC[C@H]([NH3+])C(=O)N1CCN(C)C(=O)C1(C)C ZINC000087289264 536140639 /nfs/dbraw/zinc/14/06/39/536140639.db2.gz OHACJSIQHJLISC-QMMMGPOBSA-N 1 0 227.308 -0.197 50 0 BBAARO CCCC[C@@H](C[NH3+])NS(=O)(=O)N(C)C ZINC000087779951 168964448 /nfs/dbraw/zinc/96/44/48/168964448.db2.gz KSZXXTMPGRNGRR-QMMMGPOBSA-N 1 0 223.342 -0.100 50 0 BBAARO CCCC[C@H](C[NH3+])NS(=O)(=O)N(C)C ZINC000087779952 169003882 /nfs/dbraw/zinc/00/38/82/169003882.db2.gz KSZXXTMPGRNGRR-MRVPVSSYSA-N 1 0 223.342 -0.100 50 0 BBAARO Nc1nccc(N2CCn3cnnc3C2)n1 ZINC000087831561 383871047 /nfs/dbraw/zinc/87/10/47/383871047.db2.gz KAXFQJGVPROYBN-UHFFFAOYSA-N 1 0 217.236 -0.330 50 0 BBAARO O=S1(=O)CCC[C@@H]1CN1CC[NH2+]CC1 ZINC000087971910 387155175 /nfs/dbraw/zinc/15/51/75/387155175.db2.gz HHGFMQJWYBKMQM-SECBINFHSA-N 1 0 218.322 -0.531 50 0 BBAARO O=S1(=O)CCC[C@H]1CN1CC[NH2+]CC1 ZINC000087971913 387153646 /nfs/dbraw/zinc/15/36/46/387153646.db2.gz HHGFMQJWYBKMQM-VIFPVBQESA-N 1 0 218.322 -0.531 50 0 BBAARO COC(=O)[C@H](N)c1cnc(N)c2ocnc21 ZINC000089211755 383945907 /nfs/dbraw/zinc/94/59/07/383945907.db2.gz IMIPCSZHGCMHHU-RXMQYKEDSA-N 1 0 222.204 -0.022 50 0 BBAARO COC(=O)[C@@H](N)c1cnc(N)c2ocnc21 ZINC000089211759 383947237 /nfs/dbraw/zinc/94/72/37/383947237.db2.gz IMIPCSZHGCMHHU-YFKPBYRVSA-N 1 0 222.204 -0.022 50 0 BBAARO C[NH+](C)CCNS(=O)(=O)CCCF ZINC000089314345 387295924 /nfs/dbraw/zinc/29/59/24/387295924.db2.gz WZVWLDFRBKLLRR-UHFFFAOYSA-N 1 0 212.290 -0.173 50 0 BBAARO Cc1nc(S(=O)(=O)NCC[NH+](C)C)cn1C ZINC000089709019 180029259 /nfs/dbraw/zinc/02/92/59/180029259.db2.gz QFEBVGOMHJPNEM-UHFFFAOYSA-N 1 0 246.336 -0.432 50 0 BBAARO CC1(C)C(=O)NCCN1C(=O)C[C@@H]1CC[NH2+]C1 ZINC000089748265 362937639 /nfs/dbraw/zinc/93/76/39/362937639.db2.gz ZYXYLZHMASRJJC-VIFPVBQESA-N 1 0 239.319 -0.277 50 0 BBAARO CC1(C)C(=O)NCCN1C(=O)C[C@H]1CC[NH2+]C1 ZINC000089748266 135541538 /nfs/dbraw/zinc/54/15/38/135541538.db2.gz ZYXYLZHMASRJJC-SECBINFHSA-N 1 0 239.319 -0.277 50 0 BBAARO C[C@H](O)[C@@H]1CCC[N@@H+]([C@@H](C)C(N)=O)C1 ZINC000089929015 177008197 /nfs/dbraw/zinc/00/81/97/177008197.db2.gz OWEYTYHITSEJRZ-XHNCKOQMSA-N 1 0 200.282 -0.047 50 0 BBAARO C[C@H](O)[C@H]1CCC[N@@H+]([C@@H](C)C(N)=O)C1 ZINC000089929017 177015340 /nfs/dbraw/zinc/01/53/40/177015340.db2.gz OWEYTYHITSEJRZ-CIUDSAMLSA-N 1 0 200.282 -0.047 50 0 BBAARO CNC(=O)NC(=O)[C@H](C)N1CC[N@H+](C)C[C@H]1C ZINC000089938861 173288113 /nfs/dbraw/zinc/28/81/13/173288113.db2.gz KROPGMICUVULKI-BDAKNGLRSA-N 1 0 242.323 -0.534 50 0 BBAARO CNC(=O)NC(=O)[C@H](C)N1CC[N@H+](C)C[C@@H]1C ZINC000089938863 173288331 /nfs/dbraw/zinc/28/83/31/173288331.db2.gz KROPGMICUVULKI-IUCAKERBSA-N 1 0 242.323 -0.534 50 0 BBAARO CNC(=O)NC(=O)CCN1CC[N@H+](C)C[C@H]1C ZINC000089939219 173286273 /nfs/dbraw/zinc/28/62/73/173286273.db2.gz INVOEDBNTZPNQW-SECBINFHSA-N 1 0 242.323 -0.532 50 0 BBAARO CNC(=O)NC(=O)CCN1CC[N@H+](C)C[C@@H]1C ZINC000089939220 173286733 /nfs/dbraw/zinc/28/67/33/173286733.db2.gz INVOEDBNTZPNQW-VIFPVBQESA-N 1 0 242.323 -0.532 50 0 BBAARO CC1(C)C[N@@H+](C(CO)CO)CC[C@]1(C)O ZINC000091350747 344280290 /nfs/dbraw/zinc/28/02/90/344280290.db2.gz UNPXUFHDCMPHIR-NSHDSACASA-N 1 0 217.309 -0.178 50 0 BBAARO NC(=O)CN1C[C@H]([NH3+])[C@@H](c2ccccc2)C1 ZINC000091459227 181232518 /nfs/dbraw/zinc/23/25/18/181232518.db2.gz PWXKFUBQPAEPII-MNOVXSKESA-N 1 0 219.288 -0.102 50 0 BBAARO CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H]([NH3+])C1 ZINC000091543716 173298407 /nfs/dbraw/zinc/29/84/07/173298407.db2.gz KNDCBFZRRHYDON-UTLUCORTSA-N 1 0 239.319 -0.149 50 0 BBAARO CNC(=O)[C@@H]1CCCN1C(=O)[C@H]1CC[C@H]([NH3+])C1 ZINC000091543718 173298281 /nfs/dbraw/zinc/29/82/81/173298281.db2.gz KNDCBFZRRHYDON-GUBZILKMSA-N 1 0 239.319 -0.149 50 0 BBAARO CC1(C)C(=O)NCCN1C(=O)[C@@H]1CC[C@H]([NH3+])C1 ZINC000091546059 488055429 /nfs/dbraw/zinc/05/54/29/488055429.db2.gz DFEWLEPVYZOXTG-BDAKNGLRSA-N 1 0 239.319 -0.149 50 0 BBAARO CC1(C)C(=O)NCCN1C(=O)[C@H]1CC[C@H]([NH3+])C1 ZINC000091546060 488055784 /nfs/dbraw/zinc/05/57/84/488055784.db2.gz DFEWLEPVYZOXTG-IUCAKERBSA-N 1 0 239.319 -0.149 50 0 BBAARO CC1(C)C(=O)NCCN1C(=O)[C@@H]1CC[C@@H]([NH3+])C1 ZINC000091546061 488055549 /nfs/dbraw/zinc/05/55/49/488055549.db2.gz DFEWLEPVYZOXTG-RKDXNWHRSA-N 1 0 239.319 -0.149 50 0 BBAARO CC1(C)C(=O)NCCN1C(=O)[C@H]1CC[C@@H]([NH3+])C1 ZINC000091546062 488055789 /nfs/dbraw/zinc/05/57/89/488055789.db2.gz DFEWLEPVYZOXTG-DTWKUNHWSA-N 1 0 239.319 -0.149 50 0 BBAARO COCC[C@]1(O)CC[N@@H+](C(CO)CO)C[C@H]1C ZINC000091562837 488056903 /nfs/dbraw/zinc/05/69/03/488056903.db2.gz XUKYYNCKLYCCIZ-ZYHUDNBSSA-N 1 0 247.335 -0.551 50 0 BBAARO [NH3+][C@H]1CN(C(=O)c2cn[nH]n2)C[C@@H]1C1CC1 ZINC000091625496 384135753 /nfs/dbraw/zinc/13/57/53/384135753.db2.gz QVQISRWYOCHFTO-SFYZADRCSA-N 1 0 221.264 -0.386 50 0 BBAARO [NH3+][C@H]1CN(CCCn2cnnn2)C[C@@H]1C1CC1 ZINC000091625702 384134769 /nfs/dbraw/zinc/13/47/69/384134769.db2.gz PZWRBCHXIDWSKU-MNOVXSKESA-N 1 0 236.323 -0.268 50 0 BBAARO CC(C)[C@H]1CN(C(=O)Cn2ncnn2)C[C@@H]1[NH3+] ZINC000091689994 384137554 /nfs/dbraw/zinc/13/75/54/384137554.db2.gz RZVKXFRPNNPZRM-BDAKNGLRSA-N 1 0 238.295 -0.885 50 0 BBAARO [NH3+][C@H]1CN(C(=O)Cn2nccn2)C[C@@H]1C1CC1 ZINC000091754679 384144720 /nfs/dbraw/zinc/14/47/20/384144720.db2.gz HPZGKINMJNHODQ-ZJUUUORDSA-N 1 0 235.291 -0.526 50 0 BBAARO Cc1ccc([C@H]2CN(C(CO)CO)C[C@@H]2[NH3+])o1 ZINC000091965647 398304160 /nfs/dbraw/zinc/30/41/60/398304160.db2.gz PTIZGTNJNNTVAR-QWRGUYRKSA-N 1 0 240.303 -0.332 50 0 BBAARO CS(=O)(=O)CCN1C[C@H]([NH3+])[C@@H](C2CC2)C1 ZINC000091966612 384157484 /nfs/dbraw/zinc/15/74/84/384157484.db2.gz WZCRQPCVQXAZPF-ZJUUUORDSA-N 1 0 232.349 -0.300 50 0 BBAARO COCC[NH2+]CC(=O)NCC(=O)NC(C)(C)C ZINC000092495187 174331251 /nfs/dbraw/zinc/33/12/51/174331251.db2.gz WPDBACZCILKFJQ-UHFFFAOYSA-N 1 0 245.323 -0.747 50 0 BBAARO COCCN(C)C(=O)c1cn(C2C[NH2+]C2)nn1 ZINC000092701556 174274260 /nfs/dbraw/zinc/27/42/60/174274260.db2.gz CLLTXDAGKDECFE-UHFFFAOYSA-N 1 0 239.279 -0.859 50 0 BBAARO CNC(=O)[C@@H]1CCCN1C(=O)CC1([NH3+])CCC1 ZINC000094294775 173298162 /nfs/dbraw/zinc/29/81/62/173298162.db2.gz NBQIYOUAECJACK-VIFPVBQESA-N 1 0 239.319 -0.005 50 0 BBAARO CNC(=O)[C@H]1CCCN1C(=O)CC1([NH3+])CCC1 ZINC000094294776 173306784 /nfs/dbraw/zinc/30/67/84/173306784.db2.gz NBQIYOUAECJACK-SECBINFHSA-N 1 0 239.319 -0.005 50 0 BBAARO CC1(C)C(=O)NCCN1C(=O)CC1([NH3+])CCC1 ZINC000094295444 167876407 /nfs/dbraw/zinc/87/64/07/167876407.db2.gz ZVZWTBPEHBXHCT-UHFFFAOYSA-N 1 0 239.319 -0.005 50 0 BBAARO CC[C@@H]1C(=O)NCCN1C(=O)CC1([NH3+])CCC1 ZINC000094295445 387231022 /nfs/dbraw/zinc/23/10/22/387231022.db2.gz UWHJXSJHTCGLMC-SECBINFHSA-N 1 0 239.319 -0.005 50 0 BBAARO CC[C@H]1C(=O)NCCN1C(=O)CC1([NH3+])CCC1 ZINC000094295446 387231243 /nfs/dbraw/zinc/23/12/43/387231243.db2.gz UWHJXSJHTCGLMC-VIFPVBQESA-N 1 0 239.319 -0.005 50 0 BBAARO CN1CCN(C(=O)[C@@H]2CCC[NH2+]2)C(C)(C)C1=O ZINC000094866054 644731182 /nfs/dbraw/zinc/73/11/82/644731182.db2.gz VFJJJUMIRDMJIG-VIFPVBQESA-N 1 0 239.319 -0.182 50 0 BBAARO CN1CCN(C(=O)[C@@H]2CC[NH2+]C2)C(C)(C)C1=O ZINC000094866158 173068766 /nfs/dbraw/zinc/06/87/66/173068766.db2.gz IXFGUHPCLKCAGZ-SECBINFHSA-N 1 0 239.319 -0.325 50 0 BBAARO CN1CCN(C(=O)[C@H]2CC[NH2+]C2)C(C)(C)C1=O ZINC000094866159 173072023 /nfs/dbraw/zinc/07/20/23/173072023.db2.gz IXFGUHPCLKCAGZ-VIFPVBQESA-N 1 0 239.319 -0.325 50 0 BBAARO CN1CCN(C(=O)C[NH2+]C2CC2)C(C)(C)C1=O ZINC000094866264 173066182 /nfs/dbraw/zinc/06/61/82/173066182.db2.gz VRLYFUMLVKIHSR-UHFFFAOYSA-N 1 0 239.319 -0.182 50 0 BBAARO [NH3+]CCNC(=O)c1nc2ccccc2c(=O)[nH]1 ZINC000095115800 181395524 /nfs/dbraw/zinc/39/55/24/181395524.db2.gz BTYPOPQKQUZBHM-UHFFFAOYSA-N 1 0 232.243 -0.388 50 0 BBAARO COC(=O)c1cn(C2CC[NH2+]CC2)nn1 ZINC000095348391 384370841 /nfs/dbraw/zinc/37/08/41/384370841.db2.gz LQYNVCZMQHCIOA-UHFFFAOYSA-N 1 0 210.237 -0.011 50 0 BBAARO COCCC[N@@H+]1C[C@@H](C)O[C@@H](C(N)=O)C1 ZINC000095414024 174234568 /nfs/dbraw/zinc/23/45/68/174234568.db2.gz DUJWIKXKKNIZHG-RKDXNWHRSA-N 1 0 216.281 -0.403 50 0 BBAARO COCCC[N@@H+]1C[C@@H](C)O[C@H](C(N)=O)C1 ZINC000095414025 174235615 /nfs/dbraw/zinc/23/56/15/174235615.db2.gz DUJWIKXKKNIZHG-BDAKNGLRSA-N 1 0 216.281 -0.403 50 0 BBAARO CC[C@](C)([NH2+]CC(=O)N(C)C)C(N)=O ZINC000095415761 388768221 /nfs/dbraw/zinc/76/82/21/388768221.db2.gz GFTHQWWRYHYBEC-VIFPVBQESA-N 1 0 201.270 -0.682 50 0 BBAARO CC[C@@](C)([NH2+]CC(=O)N(C)C)C(N)=O ZINC000095415762 171174454 /nfs/dbraw/zinc/17/44/54/171174454.db2.gz GFTHQWWRYHYBEC-SECBINFHSA-N 1 0 201.270 -0.682 50 0 BBAARO O=C(CC[N@H+]1CC[C@@H](O)C1)N1CCOCC1 ZINC000095435365 388770999 /nfs/dbraw/zinc/77/09/99/388770999.db2.gz VZGAUPCDAYXFHF-SNVBAGLBSA-N 1 0 228.292 -0.698 50 0 BBAARO CCCS(=O)(=O)N(C)C[C@H](O)C[NH+](C)C ZINC000095459877 169330018 /nfs/dbraw/zinc/33/00/18/169330018.db2.gz GOBKPUVTVJIPLP-SECBINFHSA-N 1 0 238.353 -0.420 50 0 BBAARO CCCS(=O)(=O)N(C)C[C@@H](O)C[NH+](C)C ZINC000095459878 169329959 /nfs/dbraw/zinc/32/99/59/169329959.db2.gz GOBKPUVTVJIPLP-VIFPVBQESA-N 1 0 238.353 -0.420 50 0 BBAARO Cn1ccnc1C(=O)NCCOCC[NH+](C)C ZINC000095467264 388774233 /nfs/dbraw/zinc/77/42/33/388774233.db2.gz FMUQEVDMOXZANW-UHFFFAOYSA-N 1 0 240.307 -0.272 50 0 BBAARO CC(=O)NCc1cn(C2CC[NH2+]CC2)nn1 ZINC000095532262 187627605 /nfs/dbraw/zinc/62/76/05/187627605.db2.gz MNEGNTVUBTWYSN-UHFFFAOYSA-N 1 0 223.280 -0.161 50 0 BBAARO COCCCN1C(=O)[C@H]2C[NH2+]C[C@H]2C1=O ZINC000095634800 174226100 /nfs/dbraw/zinc/22/61/00/174226100.db2.gz MQCMGRAKMCYFIQ-OCAPTIKFSA-N 1 0 212.249 -0.773 50 0 BBAARO CC(C)(C)OC(=O)N1C[C@H](N)[C@@H]([NH3+])C1 ZINC000095707499 384390530 /nfs/dbraw/zinc/39/05/30/384390530.db2.gz MOFRNGKMXMQTQR-BQBZGAKWSA-N 1 0 201.270 -0.108 50 0 BBAARO CC(C)(C)OC(=O)N1C[C@@H](N)[C@@H]([NH3+])C1 ZINC000095742731 384393322 /nfs/dbraw/zinc/39/33/22/384393322.db2.gz MOFRNGKMXMQTQR-KNVOCYPGSA-N 1 0 201.270 -0.108 50 0 BBAARO [NH3+]CCNCC(=O)NCc1ccccn1 ZINC000095829036 181397669 /nfs/dbraw/zinc/39/76/69/181397669.db2.gz ORTQIURCNKKUQB-UHFFFAOYSA-N 1 0 208.265 -0.754 50 0 BBAARO COC(=O)c1cn([C@@H]2CCC[NH2+]C2)nn1 ZINC000095829359 173905820 /nfs/dbraw/zinc/90/58/20/173905820.db2.gz FMOVBKSDUWIGTJ-SSDOTTSWSA-N 1 0 210.237 -0.011 50 0 BBAARO COC(=O)c1cn([C@H]2CCC[NH2+]C2)nn1 ZINC000095829361 384400970 /nfs/dbraw/zinc/40/09/70/384400970.db2.gz FMOVBKSDUWIGTJ-ZETCQYMHSA-N 1 0 210.237 -0.011 50 0 BBAARO O=c1[nH]c(=O)c2c([nH]1)CC[N@@H+](C1CC1)C2 ZINC000095829810 384399919 /nfs/dbraw/zinc/39/99/19/384399919.db2.gz VHUGZCUFGXQASE-UHFFFAOYSA-N 1 0 207.233 -0.416 50 0 BBAARO Cn1ccnc1S(=O)(=O)C1C[NH2+]C1 ZINC000095908511 384405047 /nfs/dbraw/zinc/40/50/47/384405047.db2.gz ODZUYLJLFXBDFG-UHFFFAOYSA-N 1 0 201.251 -0.834 50 0 BBAARO Cn1cnnc1S(=O)(=O)C1CC[NH2+]CC1 ZINC000095908527 384406104 /nfs/dbraw/zinc/40/61/04/384406104.db2.gz QUSUQMMEXJVTBN-UHFFFAOYSA-N 1 0 230.293 -0.659 50 0 BBAARO Cn1ccnc1S(=O)(=O)C1CC[NH2+]CC1 ZINC000095908529 180752569 /nfs/dbraw/zinc/75/25/69/180752569.db2.gz GZVUOFSOCZMQBI-UHFFFAOYSA-N 1 0 229.305 -0.054 50 0 BBAARO COC(=O)CS(=O)(=O)C[C@@H]1CCCC[NH2+]1 ZINC000095908570 384407192 /nfs/dbraw/zinc/40/71/92/384407192.db2.gz CGPHHHLABYNXKQ-QMMMGPOBSA-N 1 0 235.305 -0.284 50 0 BBAARO COC(=O)CS(=O)(=O)C[C@H]1CCCC[NH2+]1 ZINC000095908571 384408518 /nfs/dbraw/zinc/40/85/18/384408518.db2.gz CGPHHHLABYNXKQ-MRVPVSSYSA-N 1 0 235.305 -0.284 50 0 BBAARO COC(=O)C1=CC=C(C(=O)OC)C[NH2+]C1 ZINC000095910881 384408074 /nfs/dbraw/zinc/40/80/74/384408074.db2.gz BABQASSDHBGWOA-UHFFFAOYSA-N 1 0 211.217 -0.212 50 0 BBAARO [NH3+][C@H]1CS(=O)(=O)C[C@H]1N1CCCC1 ZINC000095939020 384417454 /nfs/dbraw/zinc/41/74/54/384417454.db2.gz JZIIGUJWJPRRRU-JGVFFNPUSA-N 1 0 204.295 -0.794 50 0 BBAARO [NH3+][C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 ZINC000095939021 384416349 /nfs/dbraw/zinc/41/63/49/384416349.db2.gz JZIIGUJWJPRRRU-YUMQZZPRSA-N 1 0 204.295 -0.794 50 0 BBAARO [NH3+][C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1 ZINC000095939022 384417054 /nfs/dbraw/zinc/41/70/54/384417054.db2.gz JZIIGUJWJPRRRU-HTQZYQBOSA-N 1 0 204.295 -0.794 50 0 BBAARO NC(=O)CCNC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000095939948 181223997 /nfs/dbraw/zinc/22/39/97/181223997.db2.gz NUHUJHCYLOSVFE-JTQLQIEISA-N 1 0 235.287 -0.452 50 0 BBAARO NC(=O)CCNC(=O)[C@H]([NH3+])Cc1ccccc1 ZINC000095939949 181224435 /nfs/dbraw/zinc/22/44/35/181224435.db2.gz NUHUJHCYLOSVFE-SNVBAGLBSA-N 1 0 235.287 -0.452 50 0 BBAARO Cc1nnc(CNC(=O)[C@@H]2CCC[NH2+]C2)o1 ZINC000095956849 388793259 /nfs/dbraw/zinc/79/32/59/388793259.db2.gz PSAMDPFNENBOQE-MRVPVSSYSA-N 1 0 224.264 -0.006 50 0 BBAARO Cc1nnc(CNC(=O)[C@H]2CCC[NH2+]C2)o1 ZINC000095956850 388793922 /nfs/dbraw/zinc/79/39/22/388793922.db2.gz PSAMDPFNENBOQE-QMMMGPOBSA-N 1 0 224.264 -0.006 50 0 BBAARO Cc1nccn1-c1ccc(=O)n(CC[NH3+])n1 ZINC000096024194 180229213 /nfs/dbraw/zinc/22/92/13/180229213.db2.gz BXVGQSSDAQUWNF-UHFFFAOYSA-N 1 0 219.248 -0.304 50 0 BBAARO NS(=O)(=O)c1ccc2oc(CC[NH3+])nc2c1 ZINC000096032227 187974770 /nfs/dbraw/zinc/97/47/70/187974770.db2.gz JPMPKJIHDWELEX-UHFFFAOYSA-N 1 0 241.272 -0.024 50 0 BBAARO O=C1CN(C2C[C@H]3CC[C@@H](C2)[NH2+]3)CCN1 ZINC000096034686 384427736 /nfs/dbraw/zinc/42/77/36/384427736.db2.gz CZMOSHXEACWMRH-ULKQDVFKSA-N 1 0 209.293 -0.299 50 0 BBAARO [NH3+][C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 ZINC000096299265 384451057 /nfs/dbraw/zinc/45/10/57/384451057.db2.gz SQQYBNRHVHLZQP-DTWKUNHWSA-N 1 0 218.322 -0.403 50 0 BBAARO CN(CCS(C)(=O)=O)C(C)(C)CO ZINC000096412972 385125089 /nfs/dbraw/zinc/12/50/89/385125089.db2.gz SYIQQPNCHPYHAJ-UHFFFAOYSA-N 1 0 209.311 -0.266 50 0 BBAARO NC(=O)[C@@H]1CN(CC[NH+]2CCCCC2)CCO1 ZINC000096413365 181272620 /nfs/dbraw/zinc/27/26/20/181272620.db2.gz ITZQWUGAYRVBDX-NSHDSACASA-N 1 0 241.335 -0.342 50 0 BBAARO NC(=O)[C@H]1CN(CC[NH+]2CCCCC2)CCO1 ZINC000096413366 181283737 /nfs/dbraw/zinc/28/37/37/181283737.db2.gz ITZQWUGAYRVBDX-LLVKDONJSA-N 1 0 241.335 -0.342 50 0 BBAARO CCOCC[N@@H+]1CCC[C@@H]1CS(N)(=O)=O ZINC000096421129 170398806 /nfs/dbraw/zinc/39/88/06/170398806.db2.gz PTZGEBVDZYAJFB-SECBINFHSA-N 1 0 236.337 -0.224 50 0 BBAARO CCOCC[N@@H+]1CCC[C@H]1CS(N)(=O)=O ZINC000096421130 385147352 /nfs/dbraw/zinc/14/73/52/385147352.db2.gz PTZGEBVDZYAJFB-VIFPVBQESA-N 1 0 236.337 -0.224 50 0 BBAARO COCCS(=O)(=O)NCC[NH2+]C(C)(C)C ZINC000096421242 174372363 /nfs/dbraw/zinc/37/23/63/174372363.db2.gz COBDEBCQHXZLRF-UHFFFAOYSA-N 1 0 238.353 -0.060 50 0 BBAARO COCSc1nnnn1CC[NH+](C)C ZINC000096461774 385180657 /nfs/dbraw/zinc/18/06/57/385180657.db2.gz PALWRAYIMQOYQA-UHFFFAOYSA-N 1 0 217.298 -0.069 50 0 BBAARO CC(C)(C)OC(=O)N[C@@H]1C[NH2+]C[C@H]1O ZINC000096904982 384483429 /nfs/dbraw/zinc/48/34/29/384483429.db2.gz QAZVTJCOYJOJGO-RNFRBKRXSA-N 1 0 202.254 -0.156 50 0 BBAARO CC[C@H]([NH3+])C(=O)N1CCN(C2CC2)C(=O)C1 ZINC000097019161 384498144 /nfs/dbraw/zinc/49/81/44/384498144.db2.gz DVYGRMWVSUAWLE-VIFPVBQESA-N 1 0 225.292 -0.443 50 0 BBAARO CC(C)[C@H]([NH3+])C(=O)N1CCN(C2CC2)C(=O)C1 ZINC000097019163 384497954 /nfs/dbraw/zinc/49/79/54/384497954.db2.gz DVKGGUUNDQTPJW-NSHDSACASA-N 1 0 239.319 -0.197 50 0 BBAARO C[NH2+]CC(=O)N1C[C@H](C(N)=O)c2ccccc21 ZINC000097019818 173327420 /nfs/dbraw/zinc/32/74/20/173327420.db2.gz MMENTTXHXNQOKZ-VIFPVBQESA-N 1 0 233.271 -0.179 50 0 BBAARO C[NH2+]CC(=O)N1C[C@@H](C(N)=O)c2ccccc21 ZINC000097019819 173327586 /nfs/dbraw/zinc/32/75/86/173327586.db2.gz MMENTTXHXNQOKZ-SECBINFHSA-N 1 0 233.271 -0.179 50 0 BBAARO CC[NH+](CC)CCN1C[C@@H](C)O[C@H](C(N)=O)C1 ZINC000097050836 388831740 /nfs/dbraw/zinc/83/17/40/388831740.db2.gz UTQJWKSXOLWVOW-MNOVXSKESA-N 1 0 243.351 -0.097 50 0 BBAARO CC[NH+](CC)CCN1C[C@@H](C)O[C@@H](C(N)=O)C1 ZINC000097050839 169777547 /nfs/dbraw/zinc/77/75/47/169777547.db2.gz UTQJWKSXOLWVOW-GHMZBOCLSA-N 1 0 243.351 -0.097 50 0 BBAARO CC[NH+](CC)CCN1CCO[C@H](C(=O)NC)C1 ZINC000097082036 384701779 /nfs/dbraw/zinc/70/17/79/384701779.db2.gz FRQZYCDUDGGQLM-NSHDSACASA-N 1 0 243.351 -0.225 50 0 BBAARO CC[NH+](CC)CCN1CCO[C@@H](C(=O)NC)C1 ZINC000097082037 384701955 /nfs/dbraw/zinc/70/19/55/384701955.db2.gz FRQZYCDUDGGQLM-LLVKDONJSA-N 1 0 243.351 -0.225 50 0 BBAARO CC(C)[C@@H](CO)[NH2+]CCC(=O)N1CCOCC1 ZINC000097082215 167406343 /nfs/dbraw/zinc/40/63/43/167406343.db2.gz HRUOSRJJVCVHSU-LLVKDONJSA-N 1 0 244.335 -0.158 50 0 BBAARO [NH3+][C@H]1CC[C@@H](C(=O)N2CCN(CCO)CC2)C1 ZINC000097093023 398224076 /nfs/dbraw/zinc/22/40/76/398224076.db2.gz ZWJRXEHYQAFNGY-MNOVXSKESA-N 1 0 241.335 -0.750 50 0 BBAARO [NH3+][C@@H]1CC[C@@H](C(=O)N2CCN(CCO)CC2)C1 ZINC000097093024 398223951 /nfs/dbraw/zinc/22/39/51/398223951.db2.gz ZWJRXEHYQAFNGY-GHMZBOCLSA-N 1 0 241.335 -0.750 50 0 BBAARO [NH3+][C@H]1CC[C@H](C(=O)N2CCN(CCO)CC2)C1 ZINC000097093025 181654609 /nfs/dbraw/zinc/65/46/09/181654609.db2.gz ZWJRXEHYQAFNGY-QWRGUYRKSA-N 1 0 241.335 -0.750 50 0 BBAARO [NH3+][C@@H]1CC[C@H](C(=O)N2CCN(CCO)CC2)C1 ZINC000097093026 398224177 /nfs/dbraw/zinc/22/41/77/398224177.db2.gz ZWJRXEHYQAFNGY-WDEREUQCSA-N 1 0 241.335 -0.750 50 0 BBAARO COC(C[N@@H+]1C[C@@H]2OCCN(C)[C@H]2C1)OC ZINC000097095465 344163458 /nfs/dbraw/zinc/16/34/58/344163458.db2.gz HUNRFTINGMEOKH-UWVGGRQHSA-N 1 0 230.308 -0.380 50 0 BBAARO COC(C[N@@H+]1C[C@H]2OCCN(C)[C@H]2C1)OC ZINC000097095466 410053447 /nfs/dbraw/zinc/05/34/47/410053447.db2.gz HUNRFTINGMEOKH-VHSXEESVSA-N 1 0 230.308 -0.380 50 0 BBAARO Cc1nc2cncc(N3CC[NH2+]CC3)n2n1 ZINC000097102799 384497747 /nfs/dbraw/zinc/49/77/47/384497747.db2.gz WYGBGYJFYPWJEE-UHFFFAOYSA-N 1 0 218.264 -0.158 50 0 BBAARO Cn1ccnc(NC[C@@H]2C[NH2+]CCO2)c1=O ZINC000097139135 384498658 /nfs/dbraw/zinc/49/86/58/384498658.db2.gz YVIDEXKKVRXTLE-QMMMGPOBSA-N 1 0 224.264 -0.819 50 0 BBAARO Cn1ccnc(NC[C@H]2C[NH2+]CCO2)c1=O ZINC000097139137 384500072 /nfs/dbraw/zinc/50/00/72/384500072.db2.gz YVIDEXKKVRXTLE-MRVPVSSYSA-N 1 0 224.264 -0.819 50 0 BBAARO CCCN(C)S(=O)(=O)NCCC[NH3+] ZINC000097229258 169084882 /nfs/dbraw/zinc/08/48/82/169084882.db2.gz JFFTXQPYNXEQBY-UHFFFAOYSA-N 1 0 209.315 -0.489 50 0 BBAARO Cc1n[nH]c(C)c1CC[N@@H+](C)C[C@H](O)CO ZINC000097602183 384536577 /nfs/dbraw/zinc/53/65/77/384536577.db2.gz XMMDPTCZIXBRHD-JTQLQIEISA-N 1 0 227.308 -0.146 50 0 BBAARO Cc1n[nH]c(C)c1CC[N@@H+](C)C[C@@H](O)CO ZINC000097602184 384535397 /nfs/dbraw/zinc/53/53/97/384535397.db2.gz XMMDPTCZIXBRHD-SNVBAGLBSA-N 1 0 227.308 -0.146 50 0 BBAARO COc1nccnc1N1CC[N@H+](C)C[C@@H](O)C1 ZINC000097654197 384538649 /nfs/dbraw/zinc/53/86/49/384538649.db2.gz NIRUPDTVUKOGEV-SECBINFHSA-N 1 0 238.291 -0.402 50 0 BBAARO Cc1nc[nH]c1C[N@H+]1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1 ZINC000097813810 180120093 /nfs/dbraw/zinc/12/00/93/180120093.db2.gz CDNZUBACNMYUGL-DTORHVGOSA-N 1 0 248.286 -0.235 50 0 BBAARO O=C(NCCn1ccnc1)[C@@H]1CC[NH2+]C1 ZINC000097848816 182215518 /nfs/dbraw/zinc/21/55/18/182215518.db2.gz YSCGHQNEEXJALN-SECBINFHSA-N 1 0 208.265 -0.391 50 0 BBAARO O=C(NCCn1ccnc1)[C@H]1CC[NH2+]C1 ZINC000097848817 182217510 /nfs/dbraw/zinc/21/75/10/182217510.db2.gz YSCGHQNEEXJALN-VIFPVBQESA-N 1 0 208.265 -0.391 50 0 BBAARO CNC(=O)c1ccc(NCC(C)(C)[NH3+])nn1 ZINC000098020746 173311040 /nfs/dbraw/zinc/31/10/40/173311040.db2.gz UOPBSUMPZQGOIB-UHFFFAOYSA-N 1 0 223.280 -0.015 50 0 BBAARO [NH3+]C1CC(N2CCN3C(=O)CC[C@H]3C2)C1 ZINC000098210222 181340112 /nfs/dbraw/zinc/34/01/12/181340112.db2.gz GMLJZQJMNPFACL-KYHHOPLUSA-N 1 0 209.293 -0.217 50 0 BBAARO [NH3+]C1CC(N2CCN3C(=O)CC[C@@H]3C2)C1 ZINC000098210223 181340399 /nfs/dbraw/zinc/34/03/99/181340399.db2.gz GMLJZQJMNPFACL-HWOCKDDLSA-N 1 0 209.293 -0.217 50 0 BBAARO CC(=O)N[C@@]1(c2noc(C)n2)CC[NH2+]C1 ZINC000098210244 187290547 /nfs/dbraw/zinc/29/05/47/187290547.db2.gz MXZOXFHDGUCPAK-VIFPVBQESA-N 1 0 210.237 -0.297 50 0 BBAARO CC(=O)N[C@]1(c2noc(C)n2)CC[NH2+]C1 ZINC000098210245 191061423 /nfs/dbraw/zinc/06/14/23/191061423.db2.gz MXZOXFHDGUCPAK-SECBINFHSA-N 1 0 210.237 -0.297 50 0 BBAARO [NH3+][C@H]1CCCN(c2nccn3c(=O)[nH]nc23)C1 ZINC000098211025 384605061 /nfs/dbraw/zinc/60/50/61/384605061.db2.gz LMTVVAILVFRZLH-ZETCQYMHSA-N 1 0 234.263 -0.655 50 0 BBAARO [NH3+][C@@H]1CCCN(c2nccn3c(=O)[nH]nc23)C1 ZINC000098211027 132432439 /nfs/dbraw/zinc/43/24/39/132432439.db2.gz LMTVVAILVFRZLH-SSDOTTSWSA-N 1 0 234.263 -0.655 50 0 BBAARO CNC(=O)c1cn(C[C@@H]2CCC[NH2+]2)nn1 ZINC000098213679 173313065 /nfs/dbraw/zinc/31/30/65/173313065.db2.gz VEPSOUDAPRDVGW-ZETCQYMHSA-N 1 0 209.253 -0.610 50 0 BBAARO CNC(=O)c1cn(C[C@H]2CCC[NH2+]2)nn1 ZINC000098213680 173313526 /nfs/dbraw/zinc/31/35/26/173313526.db2.gz VEPSOUDAPRDVGW-SSDOTTSWSA-N 1 0 209.253 -0.610 50 0 BBAARO OCCc1cn(C[C@@H]2CCC[NH2+]C2)nn1 ZINC000098213681 183102031 /nfs/dbraw/zinc/10/20/31/183102031.db2.gz WKAHLPPNWUKWTM-SECBINFHSA-N 1 0 210.281 -0.188 50 0 BBAARO OCCc1cn(C[C@H]2CCC[NH2+]C2)nn1 ZINC000098213682 183101564 /nfs/dbraw/zinc/10/15/64/183101564.db2.gz WKAHLPPNWUKWTM-VIFPVBQESA-N 1 0 210.281 -0.188 50 0 BBAARO NC(=O)c1cn(C[C@@H]2CCC[NH2+]C2)nn1 ZINC000098213683 181308384 /nfs/dbraw/zinc/30/83/84/181308384.db2.gz CFWOZTVIJDEICU-SSDOTTSWSA-N 1 0 209.253 -0.623 50 0 BBAARO NC(=O)c1cn(C[C@H]2CCC[NH2+]C2)nn1 ZINC000098213684 181308921 /nfs/dbraw/zinc/30/89/21/181308921.db2.gz CFWOZTVIJDEICU-ZETCQYMHSA-N 1 0 209.253 -0.623 50 0 BBAARO CNC(=O)c1cn(C[C@@H]2CCC[NH2+]C2)nn1 ZINC000098213685 173313216 /nfs/dbraw/zinc/31/32/16/173313216.db2.gz XKQHZMYIHOIRRY-MRVPVSSYSA-N 1 0 223.280 -0.363 50 0 BBAARO CNC(=O)c1cn(C[C@H]2CCC[NH2+]C2)nn1 ZINC000098213686 173312894 /nfs/dbraw/zinc/31/28/94/173312894.db2.gz XKQHZMYIHOIRRY-QMMMGPOBSA-N 1 0 223.280 -0.363 50 0 BBAARO CC(=O)NCc1cn(C[C@@H]2CCC[NH2+]2)nn1 ZINC000098213693 191061594 /nfs/dbraw/zinc/06/15/94/191061594.db2.gz ITTYCUHIFIXBPT-VIFPVBQESA-N 1 0 223.280 -0.334 50 0 BBAARO CC(=O)NCc1cn(C[C@H]2CCC[NH2+]2)nn1 ZINC000098213694 188503195 /nfs/dbraw/zinc/50/31/95/188503195.db2.gz ITTYCUHIFIXBPT-SECBINFHSA-N 1 0 223.280 -0.334 50 0 BBAARO O=[n+]1c2ccccc2n(O)c(CO)c1CO ZINC000100011473 384609222 /nfs/dbraw/zinc/60/92/22/384609222.db2.gz JCTXJZLWBPCLGN-UHFFFAOYSA-N 1 0 223.208 -0.222 50 0 in-vitro BBAARO CCOC(=O)N1CCN(C(N)=[NH2+])CC1 ZINC000100012269 170239122 /nfs/dbraw/zinc/23/91/22/170239122.db2.gz KHDJJENVIFJHSD-UHFFFAOYSA-N 1 0 200.242 -0.346 50 0 BBAARO NN1C(=[NH2+])S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000100747843 181207661 /nfs/dbraw/zinc/20/76/61/181207661.db2.gz PNKBMYSSZZRQHP-DMTCNVIQSA-N 1 0 207.280 -0.991 50 0 BBAARO NN1C(=[NH2+])S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000100797715 181207841 /nfs/dbraw/zinc/20/78/41/181207841.db2.gz PNKBMYSSZZRQHP-IMJSIDKUSA-N 1 0 207.280 -0.991 50 0 BBAARO C[C@H](O)CN1CC[N@H+](C[C@H](C)O)C[C@H]1C ZINC000100808060 344416396 /nfs/dbraw/zinc/41/63/96/344416396.db2.gz GPXSTLAIBOEFST-VWYCJHECSA-N 1 0 216.325 -0.246 50 0 BBAARO CC[C@H](C)[C@H](NC(=O)[C@H](C)[NH3+])C(N)=O ZINC000101134662 368383959 /nfs/dbraw/zinc/38/39/59/368383959.db2.gz MFJNBUBXDPFZAF-ACZMJKKPSA-N 1 0 201.270 -0.650 50 0 BBAARO CC[C@H](C)[C@@H](NC(=O)[C@H](C)[NH3+])C(N)=O ZINC000101134671 368383859 /nfs/dbraw/zinc/38/38/59/368383859.db2.gz MFJNBUBXDPFZAF-LYFYHCNISA-N 1 0 201.270 -0.650 50 0 BBAARO C[C@@H]1CN(C[C@H]2CN(C)CCO2)CC[NH2+]1 ZINC000101514557 176300110 /nfs/dbraw/zinc/30/01/10/176300110.db2.gz ZHFSWJGVRVKJJN-GHMZBOCLSA-N 1 0 213.325 -0.389 50 0 BBAARO C[NH+](C)CCCNc1c(=O)c(=O)c1NCCO ZINC000101682820 386695609 /nfs/dbraw/zinc/69/56/09/386695609.db2.gz QYDHEYGWPYAPEV-UHFFFAOYSA-N 1 0 241.291 -0.950 50 0 BBAARO C[NH+](C)CCNc1c(=O)c(=O)c1NCCCO ZINC000101694157 386710773 /nfs/dbraw/zinc/71/07/73/386710773.db2.gz VJLBBTPOOCRZNS-UHFFFAOYSA-N 1 0 241.291 -0.950 50 0 BBAARO C[C@@H](O)CNc1c(=O)c(=O)c1NCC[NH+](C)C ZINC000101695251 386708740 /nfs/dbraw/zinc/70/87/40/386708740.db2.gz RVYHZQWNRPEYIK-SSDOTTSWSA-N 1 0 241.291 -0.951 50 0 BBAARO CCO[C@@H]1OC(=O)C=C1NC(=O)[C@@H]1CCC[NH2+]1 ZINC000101703943 368384147 /nfs/dbraw/zinc/38/41/47/368384147.db2.gz HKHXMGUQAPFZOS-WRWORJQWSA-N 1 0 240.259 -0.342 50 0 BBAARO O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1C1C[NH2+]C1 ZINC000102233764 384702052 /nfs/dbraw/zinc/70/20/52/384702052.db2.gz FCDDVRSTFXQZRQ-DTORHVGOSA-N 1 0 206.245 -0.091 50 0 BBAARO O=C1[C@@H]2CC=CC[C@H]2C(=O)N1C1C[NH2+]C1 ZINC000102233769 182838491 /nfs/dbraw/zinc/83/84/91/182838491.db2.gz FCDDVRSTFXQZRQ-RKDXNWHRSA-N 1 0 206.245 -0.091 50 0 BBAARO C[C@H](O)CNc1c(=O)c(=O)c1NCC[NH+](C)C ZINC000102341160 410833552 /nfs/dbraw/zinc/83/35/52/410833552.db2.gz RVYHZQWNRPEYIK-ZETCQYMHSA-N 1 0 241.291 -0.951 50 0 BBAARO CCN1C(=O)C[C@@H](SCC[NH3+])C1=O ZINC000102671527 344435038 /nfs/dbraw/zinc/43/50/38/344435038.db2.gz NMJUUGJXQKHGBK-ZCFIWIBFSA-N 1 0 202.279 -0.174 50 0 BBAARO O=c1[nH]cccc1-c1nc2c(c(=O)[nH]1)CC[NH2+]C2 ZINC000102723018 384726387 /nfs/dbraw/zinc/72/63/87/384726387.db2.gz FYUXDWNLUZSILP-UHFFFAOYSA-N 1 0 244.254 -0.229 50 0 BBAARO CC[C@@H]1C(=O)NCCN1C(=O)C1CC[NH2+]CC1 ZINC000104145246 410927006 /nfs/dbraw/zinc/92/70/06/410927006.db2.gz SNHOFIHFGPHZQM-SNVBAGLBSA-N 1 0 239.319 -0.277 50 0 BBAARO CC[C@H]1C(=O)NCCN1C(=O)C1CC[NH2+]CC1 ZINC000104145249 171602216 /nfs/dbraw/zinc/60/22/16/171602216.db2.gz SNHOFIHFGPHZQM-JTQLQIEISA-N 1 0 239.319 -0.277 50 0 BBAARO O=C(NCCOC1CCCC1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000104450050 182194700 /nfs/dbraw/zinc/19/47/00/182194700.db2.gz KWJFUZCPTZCJSM-ONGXEEELSA-N 1 0 242.319 -0.215 50 0 BBAARO O=C(NCCOC1CCCC1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000104450052 182195269 /nfs/dbraw/zinc/19/52/69/182195269.db2.gz KWJFUZCPTZCJSM-GXSJLCMTSA-N 1 0 242.319 -0.215 50 0 BBAARO O=C(NCCOC1CCCC1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000104450053 182194694 /nfs/dbraw/zinc/19/46/94/182194694.db2.gz KWJFUZCPTZCJSM-KOLCDFICSA-N 1 0 242.319 -0.215 50 0 BBAARO O=C(NCCOC1CCCC1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000104450056 182194986 /nfs/dbraw/zinc/19/49/86/182194986.db2.gz KWJFUZCPTZCJSM-MWLCHTKSSA-N 1 0 242.319 -0.215 50 0 BBAARO O=C1C[C@@H]([NH2+]C[C@@H]2CCCCO2)C(=O)N1 ZINC000105001431 410980060 /nfs/dbraw/zinc/98/00/60/410980060.db2.gz DDBNXMXKICNOLY-JGVFFNPUSA-N 1 0 212.249 -0.440 50 0 BBAARO O=C1C[C@@H]([NH2+]C[C@H]2CCCCO2)C(=O)N1 ZINC000105001433 410980304 /nfs/dbraw/zinc/98/03/04/410980304.db2.gz DDBNXMXKICNOLY-HTQZYQBOSA-N 1 0 212.249 -0.440 50 0 BBAARO CC(C)(C)OC(=O)NCC1(O)C[NH2+]C1 ZINC000105643143 384878706 /nfs/dbraw/zinc/87/87/06/384878706.db2.gz MVFWQSPXPWBTKA-UHFFFAOYSA-N 1 0 202.254 -0.155 50 0 BBAARO C[C@@H]1C(=O)NCCN1C(=O)CC1CC[NH2+]CC1 ZINC000106359632 176045132 /nfs/dbraw/zinc/04/51/32/176045132.db2.gz RKMXUIGRYJNNHH-SECBINFHSA-N 1 0 239.319 -0.277 50 0 BBAARO C[C@H]1C(=O)NCCN1C(=O)CC1CC[NH2+]CC1 ZINC000106359634 177058184 /nfs/dbraw/zinc/05/81/84/177058184.db2.gz RKMXUIGRYJNNHH-VIFPVBQESA-N 1 0 239.319 -0.277 50 0 BBAARO CC[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CCC[NH2+]C1 ZINC000106362877 170957612 /nfs/dbraw/zinc/95/76/12/170957612.db2.gz LPDCAYTVTWIHHH-NXEZZACHSA-N 1 0 239.319 -0.277 50 0 BBAARO CC[C@H]1C(=O)NCCN1C(=O)[C@@H]1CCC[NH2+]C1 ZINC000106362879 171602035 /nfs/dbraw/zinc/60/20/35/171602035.db2.gz LPDCAYTVTWIHHH-ZJUUUORDSA-N 1 0 239.319 -0.277 50 0 BBAARO CC[C@@H]1C(=O)NCCN1C(=O)[C@H]1CCC[NH2+]C1 ZINC000106362881 345124250 /nfs/dbraw/zinc/12/42/50/345124250.db2.gz LPDCAYTVTWIHHH-VHSXEESVSA-N 1 0 239.319 -0.277 50 0 BBAARO CC[C@H]1C(=O)NCCN1C(=O)[C@H]1CCC[NH2+]C1 ZINC000106362883 384807310 /nfs/dbraw/zinc/80/73/10/384807310.db2.gz LPDCAYTVTWIHHH-UWVGGRQHSA-N 1 0 239.319 -0.277 50 0 BBAARO COCCS(=O)(=O)N[C@@H]1C[N@H+](C)C[C@@H]1C ZINC000107058862 346656582 /nfs/dbraw/zinc/65/65/82/346656582.db2.gz DWMJLVIZFXFMMK-DTWKUNHWSA-N 1 0 236.337 -0.498 50 0 BBAARO C[C@H]1C[N@H+](C)C[C@H]1NS(=O)(=O)N1CCCC1 ZINC000107142623 487806662 /nfs/dbraw/zinc/80/66/62/487806662.db2.gz YSPAKYFXOOJNIR-VHSXEESVSA-N 1 0 247.364 -0.133 50 0 BBAARO C[C@@H]1C[N@H+](C)C[C@H]1NS(=O)(=O)N1CCCC1 ZINC000107142626 487806716 /nfs/dbraw/zinc/80/67/16/487806716.db2.gz YSPAKYFXOOJNIR-NXEZZACHSA-N 1 0 247.364 -0.133 50 0 BBAARO COCCOC[C@]1(C[NH3+])C[C@@H](O)[C@@H](O)C1 ZINC000108225345 174362165 /nfs/dbraw/zinc/36/21/65/174362165.db2.gz KLADVBDRZXMKQN-ILWJIGKKSA-N 1 0 219.281 -0.890 50 0 biogenic,in-vitro BBAARO CC(C)C[C@H](NC(=O)CC[NH3+])C(N)=O ZINC000108260722 369384077 /nfs/dbraw/zinc/38/40/77/369384077.db2.gz BKEGQARXHURXCG-ZETCQYMHSA-N 1 0 201.270 -0.649 50 0 BBAARO CCCC[C@H](NC(=O)[C@H](C)[NH3+])C(N)=O ZINC000108261098 369384029 /nfs/dbraw/zinc/38/40/29/369384029.db2.gz HTVWRELKZINEGB-BQBZGAKWSA-N 1 0 201.270 -0.506 50 0 BBAARO CC1(C)C(=O)NCCN1C(=O)C[NH2+]CC1CC1 ZINC000110666267 388648976 /nfs/dbraw/zinc/64/89/76/388648976.db2.gz JCIVKSHQOQOAQT-UHFFFAOYSA-N 1 0 239.319 -0.277 50 0 BBAARO C[C@H](C(N)=O)[N@@H+]1CCC[C@H]([C@H](C)O)C1 ZINC000110696330 369943579 /nfs/dbraw/zinc/94/35/79/369943579.db2.gz OWEYTYHITSEJRZ-VGMNWLOBSA-N 1 0 200.282 -0.047 50 0 BBAARO O=C1C[C@@H]([NH2+]CC2(O)CCCC2)C(=O)N1 ZINC000114500449 411266669 /nfs/dbraw/zinc/26/66/69/411266669.db2.gz PSJOYAZVOWDNGX-SSDOTTSWSA-N 1 0 212.249 -0.704 50 0 BBAARO O=C1C[C@@H]([NH2+]CC2(O)CCCCC2)C(=O)N1 ZINC000114500533 136217381 /nfs/dbraw/zinc/21/73/81/136217381.db2.gz IZJPBHQQJUPHLS-MRVPVSSYSA-N 1 0 226.276 -0.314 50 0 BBAARO CCOC(=O)C1(S(C)(=O)=O)CC[NH2+]CC1 ZINC000115740508 170191713 /nfs/dbraw/zinc/19/17/13/170191713.db2.gz JDVPCMZDWCAGOJ-UHFFFAOYSA-N 1 0 235.305 -0.284 50 0 BBAARO O=C1NCC[NH2+]C12CCC1(CC2)OCCO1 ZINC000116197363 370744334 /nfs/dbraw/zinc/74/43/34/370744334.db2.gz YYASPOXTFKKZBS-UHFFFAOYSA-N 1 0 226.276 -0.238 50 0 BBAARO C[C@@H]1CCCN(C(=O)Cn2ccnn2)[C@@H]1C[NH3+] ZINC000122030168 359752196 /nfs/dbraw/zinc/75/21/96/359752196.db2.gz YFYMZVGZDWDYPK-NXEZZACHSA-N 1 0 237.307 -0.136 50 0 BBAARO C[C@H]1CCCN(C(=O)Cn2ccnn2)[C@@H]1C[NH3+] ZINC000122030376 359754893 /nfs/dbraw/zinc/75/48/93/359754893.db2.gz YFYMZVGZDWDYPK-VHSXEESVSA-N 1 0 237.307 -0.136 50 0 BBAARO C[C@@H]1CCCN(C(=O)Cn2ccnn2)[C@H]1C[NH3+] ZINC000122030553 359755809 /nfs/dbraw/zinc/75/58/09/359755809.db2.gz YFYMZVGZDWDYPK-ZJUUUORDSA-N 1 0 237.307 -0.136 50 0 BBAARO C[C@H]1CCCN(C(=O)Cn2ccnn2)[C@H]1C[NH3+] ZINC000122030728 359756074 /nfs/dbraw/zinc/75/60/74/359756074.db2.gz YFYMZVGZDWDYPK-UWVGGRQHSA-N 1 0 237.307 -0.136 50 0 BBAARO O=C1CC[C@@H]2C[NH2+]CC[C@@H]2N1CCCO ZINC000122170036 385890520 /nfs/dbraw/zinc/89/05/20/385890520.db2.gz NFWQNBKGWFEJDR-ZJUUUORDSA-N 1 0 212.293 -0.031 50 0 BBAARO [NH3+][C@H](CC(=O)NCCN1CCOCC1)C1CC1 ZINC000123539090 387305671 /nfs/dbraw/zinc/30/56/71/387305671.db2.gz JANHRYONPWODMZ-LLVKDONJSA-N 1 0 241.335 -0.438 50 0 BBAARO [NH3+][C@@H](CC(=O)NCCN1CCOCC1)C1CC1 ZINC000123539279 322997195 /nfs/dbraw/zinc/99/71/95/322997195.db2.gz JANHRYONPWODMZ-NSHDSACASA-N 1 0 241.335 -0.438 50 0 BBAARO C[C@@H]1C[NH2+]CCN1C(=O)c1ccc(N(C)C)nn1 ZINC000124325568 176326555 /nfs/dbraw/zinc/32/65/55/176326555.db2.gz ZGNZRXLLDHIYIX-SECBINFHSA-N 1 0 249.318 -0.024 50 0 BBAARO CCN(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1C[NH3+] ZINC000124488729 388747858 /nfs/dbraw/zinc/74/78/58/388747858.db2.gz BSHYJSVMQOWRLP-RKDXNWHRSA-N 1 0 235.353 -0.100 50 0 BBAARO CCN(C)S(=O)(=O)N[C@H]1CCC[C@@H]1C[NH3+] ZINC000124488950 388748059 /nfs/dbraw/zinc/74/80/59/388748059.db2.gz BSHYJSVMQOWRLP-BDAKNGLRSA-N 1 0 235.353 -0.100 50 0 BBAARO C[C@@H]1C[NH2+]CCN1C(=O)[C@@H]1CCN(C)C(=O)C1 ZINC000124515625 176325798 /nfs/dbraw/zinc/32/57/98/176325798.db2.gz BBNLKTSNCMMBJZ-NXEZZACHSA-N 1 0 239.319 -0.325 50 0 BBAARO C[C@@H]1C[NH2+]CCN1C(=O)[C@H]1CCN(C)C(=O)C1 ZINC000124515810 176327069 /nfs/dbraw/zinc/32/70/69/176327069.db2.gz BBNLKTSNCMMBJZ-ZJUUUORDSA-N 1 0 239.319 -0.325 50 0 BBAARO COC[C@H](C)S(=O)(=O)NCC(C)(C)[NH3+] ZINC000124696670 388753484 /nfs/dbraw/zinc/75/34/84/388753484.db2.gz ZRSHWVWITMJNOP-ZETCQYMHSA-N 1 0 224.326 -0.322 50 0 BBAARO COC[C@@H](C)S(=O)(=O)NCC(C)(C)[NH3+] ZINC000124696901 388753233 /nfs/dbraw/zinc/75/32/33/388753233.db2.gz ZRSHWVWITMJNOP-SSDOTTSWSA-N 1 0 224.326 -0.322 50 0 BBAARO C[C@@H]1C[NH2+]CCN1C(=O)Cn1ccccc1=O ZINC000124819048 176325869 /nfs/dbraw/zinc/32/58/69/176325869.db2.gz SVXPGMZMSLRJEY-SNVBAGLBSA-N 1 0 235.287 -0.331 50 0 BBAARO C[C@@H]1C[NH2+]CCN1C(=O)COC[C@@H]1CCOC1 ZINC000124881546 176326138 /nfs/dbraw/zinc/32/61/38/176326138.db2.gz SSCRPSCLPSMOAG-GHMZBOCLSA-N 1 0 242.319 -0.140 50 0 BBAARO C[C@@H]1C[NH2+]CCN1C(=O)COC[C@H]1CCOC1 ZINC000124881768 176326165 /nfs/dbraw/zinc/32/61/65/176326165.db2.gz SSCRPSCLPSMOAG-MNOVXSKESA-N 1 0 242.319 -0.140 50 0 BBAARO C[C@@H]1C[NH2+]CCN1C(=O)CCCn1cncn1 ZINC000124923752 388593259 /nfs/dbraw/zinc/59/32/59/388593259.db2.gz SIBZXFNINNKCHI-SNVBAGLBSA-N 1 0 237.307 -0.121 50 0 BBAARO CCN1CCO[C@H](C(=O)N2CC[NH2+]C[C@H]2C)C1 ZINC000125275222 170004242 /nfs/dbraw/zinc/00/42/42/170004242.db2.gz LANZZIRFOMHQQO-MNOVXSKESA-N 1 0 241.335 -0.473 50 0 BBAARO CCN1CCO[C@@H](C(=O)N2CC[NH2+]C[C@H]2C)C1 ZINC000125275410 170002839 /nfs/dbraw/zinc/00/28/39/170002839.db2.gz LANZZIRFOMHQQO-GHMZBOCLSA-N 1 0 241.335 -0.473 50 0 BBAARO C[C@H]1C[NH2+]CCN1C(=O)c1ccc(N(C)C)nn1 ZINC000125415597 177283790 /nfs/dbraw/zinc/28/37/90/177283790.db2.gz ZGNZRXLLDHIYIX-VIFPVBQESA-N 1 0 249.318 -0.024 50 0 BBAARO CN(C)c1noc(CN2CC[NH2+]CC2)n1 ZINC000125584102 582825817 /nfs/dbraw/zinc/82/58/17/582825817.db2.gz GBUOARIPCXXCFU-UHFFFAOYSA-N 1 0 211.269 -0.459 50 0 BBAARO C[C@H]1C[NH2+]CCN1C(=O)[C@@H]1CCN(C)C(=O)C1 ZINC000125641109 177282922 /nfs/dbraw/zinc/28/29/22/177282922.db2.gz BBNLKTSNCMMBJZ-VHSXEESVSA-N 1 0 239.319 -0.325 50 0 BBAARO C[C@H]1C[NH2+]CCN1C(=O)[C@H]1CCN(C)C(=O)C1 ZINC000125641357 177283701 /nfs/dbraw/zinc/28/37/01/177283701.db2.gz BBNLKTSNCMMBJZ-UWVGGRQHSA-N 1 0 239.319 -0.325 50 0 BBAARO C[C@H]1C[NH2+]CCN1C(=O)Cn1ccccc1=O ZINC000125931999 177283205 /nfs/dbraw/zinc/28/32/05/177283205.db2.gz SVXPGMZMSLRJEY-JTQLQIEISA-N 1 0 235.287 -0.331 50 0 BBAARO C[C@H]1C[NH2+]CCN1C(=O)COC[C@@H]1CCOC1 ZINC000125994396 177283223 /nfs/dbraw/zinc/28/32/23/177283223.db2.gz SSCRPSCLPSMOAG-WDEREUQCSA-N 1 0 242.319 -0.140 50 0 BBAARO C[C@H]1C[NH2+]CCN1C(=O)COC[C@H]1CCOC1 ZINC000125994600 177282528 /nfs/dbraw/zinc/28/25/28/177282528.db2.gz SSCRPSCLPSMOAG-QWRGUYRKSA-N 1 0 242.319 -0.140 50 0 BBAARO C[C@H]1C[NH2+]CCN1C(=O)CCCn1cncn1 ZINC000126037619 388593458 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C[C@@H]1CN(C(=O)[C@@H]2CCN(C)C(=O)C2)CC[NH2+]1 ZINC000155169226 524841364 /nfs/dbraw/zinc/84/13/64/524841364.db2.gz MJDJEBPFNRLFBQ-NXEZZACHSA-N 1 0 239.319 -0.325 50 0 BBAARO C[C@H]1CN(C(=O)[C@@H]2CCN(C)C(=O)C2)CC[NH2+]1 ZINC000155169330 524517337 /nfs/dbraw/zinc/51/73/37/524517337.db2.gz MJDJEBPFNRLFBQ-VHSXEESVSA-N 1 0 239.319 -0.325 50 0 BBAARO C[C@@H]1CN(C(=O)[C@H]2CCN(C)C(=O)C2)CC[NH2+]1 ZINC000155169431 524847300 /nfs/dbraw/zinc/84/73/00/524847300.db2.gz MJDJEBPFNRLFBQ-ZJUUUORDSA-N 1 0 239.319 -0.325 50 0 BBAARO C[C@H]1CN(C(=O)[C@H]2CCN(C)C(=O)C2)CC[NH2+]1 ZINC000155169538 524520462 /nfs/dbraw/zinc/52/04/62/524520462.db2.gz MJDJEBPFNRLFBQ-UWVGGRQHSA-N 1 0 239.319 -0.325 50 0 BBAARO C[C@@H]1CN(C(=O)c2ccc(N(C)C)nn2)CC[NH2+]1 ZINC000155252884 524866561 /nfs/dbraw/zinc/86/65/61/524866561.db2.gz GQLROCBMFUKZGP-SECBINFHSA-N 1 0 249.318 -0.024 50 0 BBAARO C[C@H]1CN(C(=O)c2ccc(N(C)C)nn2)CC[NH2+]1 ZINC000155252963 524532444 /nfs/dbraw/zinc/53/24/44/524532444.db2.gz GQLROCBMFUKZGP-VIFPVBQESA-N 1 0 249.318 -0.024 50 0 BBAARO C[C@@H]1CN(C(=O)COC[C@@H]2CCOC2)CC[NH2+]1 ZINC000155253545 191115883 /nfs/dbraw/zinc/11/58/83/191115883.db2.gz YPFNLXHNLWFOON-GHMZBOCLSA-N 1 0 242.319 -0.140 50 0 BBAARO C[C@H]1CN(C(=O)COC[C@@H]2CCOC2)CC[NH2+]1 ZINC000155253653 201310708 /nfs/dbraw/zinc/31/07/08/201310708.db2.gz YPFNLXHNLWFOON-WDEREUQCSA-N 1 0 242.319 -0.140 50 0 BBAARO C[C@@H]1CN(C(=O)COC[C@H]2CCOC2)CC[NH2+]1 ZINC000155253769 191115987 /nfs/dbraw/zinc/11/59/87/191115987.db2.gz YPFNLXHNLWFOON-MNOVXSKESA-N 1 0 242.319 -0.140 50 0 BBAARO C[C@H]1CN(C(=O)COC[C@H]2CCOC2)CC[NH2+]1 ZINC000155253883 191115942 /nfs/dbraw/zinc/11/59/42/191115942.db2.gz YPFNLXHNLWFOON-QWRGUYRKSA-N 1 0 242.319 -0.140 50 0 BBAARO CC[C@H](C)[C@H]([NH3+])C(=O)N1CCO[C@H](C(N)=O)C1 ZINC000155386008 521944542 /nfs/dbraw/zinc/94/45/42/521944542.db2.gz JQXLYRBCULUBPO-CIUDSAMLSA-N 1 0 243.307 -0.928 50 0 BBAARO CC[C@H](C)[C@H]([NH3+])C(=O)N1CCO[C@@H](C(N)=O)C1 ZINC000155386199 521945042 /nfs/dbraw/zinc/94/50/42/521945042.db2.gz JQXLYRBCULUBPO-YIZRAAEISA-N 1 0 243.307 -0.928 50 0 BBAARO [NH3+][C@H]1CCCN(C(=O)CCN2CCCC2=O)C1 ZINC000157759539 527397788 /nfs/dbraw/zinc/39/77/88/527397788.db2.gz NSUFZDISVRLRNP-JTQLQIEISA-N 1 0 239.319 -0.051 50 0 BBAARO [NH3+][C@@H]1CCCN(C(=O)CCN2CCCC2=O)C1 ZINC000157759687 527345166 /nfs/dbraw/zinc/34/51/66/527345166.db2.gz NSUFZDISVRLRNP-SNVBAGLBSA-N 1 0 239.319 -0.051 50 0 BBAARO COCCN1[C@H](C)CN(C(=O)[C@@H](C)[NH3+])C[C@@H]1C ZINC000157966198 344140409 /nfs/dbraw/zinc/14/04/09/344140409.db2.gz HBYDEZYLVMFSEB-OUAUKWLOSA-N 1 0 243.351 -0.099 50 0 BBAARO CN1CC[C@H](C(=O)N2CCC[C@H]([NH3+])C2)CC1=O ZINC000158318002 523976498 /nfs/dbraw/zinc/97/64/98/523976498.db2.gz LWINWKRJNFRSBA-UWVGGRQHSA-N 1 0 239.319 -0.196 50 0 BBAARO CN1CC[C@@H](C(=O)N2CCC[C@H]([NH3+])C2)CC1=O ZINC000158318148 523956121 /nfs/dbraw/zinc/95/61/21/523956121.db2.gz LWINWKRJNFRSBA-ZJUUUORDSA-N 1 0 239.319 -0.196 50 0 BBAARO CN1CC[C@H](C(=O)N2CCC[C@@H]([NH3+])C2)CC1=O ZINC000158318293 523976435 /nfs/dbraw/zinc/97/64/35/523976435.db2.gz LWINWKRJNFRSBA-VHSXEESVSA-N 1 0 239.319 -0.196 50 0 BBAARO CN1CC[C@@H](C(=O)N2CCC[C@@H]([NH3+])C2)CC1=O ZINC000158318436 523956280 /nfs/dbraw/zinc/95/62/80/523956280.db2.gz LWINWKRJNFRSBA-NXEZZACHSA-N 1 0 239.319 -0.196 50 0 BBAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1cncc(F)c1 ZINC000158473030 323172324 /nfs/dbraw/zinc/17/23/24/323172324.db2.gz RVFSPOXPBZDFRM-UWVGGRQHSA-N 1 0 239.250 -0.063 50 0 BBAARO CCN1C[C@H](C(=O)N2CCC[C@H]([NH3+])C2)CC1=O ZINC000158539794 521727733 /nfs/dbraw/zinc/72/77/33/521727733.db2.gz GXZFUCDURNJFQA-ZJUUUORDSA-N 1 0 239.319 -0.196 50 0 BBAARO CCN1C[C@@H](C(=O)N2CCC[C@H]([NH3+])C2)CC1=O ZINC000158539938 521726044 /nfs/dbraw/zinc/72/60/44/521726044.db2.gz GXZFUCDURNJFQA-UWVGGRQHSA-N 1 0 239.319 -0.196 50 0 BBAARO CCN1C[C@H](C(=O)N2CCC[C@@H]([NH3+])C2)CC1=O ZINC000158540067 521727830 /nfs/dbraw/zinc/72/78/30/521727830.db2.gz GXZFUCDURNJFQA-NXEZZACHSA-N 1 0 239.319 -0.196 50 0 BBAARO CCN1C[C@@H](C(=O)N2CCC[C@@H]([NH3+])C2)CC1=O ZINC000158540216 521725919 /nfs/dbraw/zinc/72/59/19/521725919.db2.gz GXZFUCDURNJFQA-VHSXEESVSA-N 1 0 239.319 -0.196 50 0 BBAARO C[C@H]1CN(C[C@H]2CN(C)CCO2)CC[NH2+]1 ZINC000159597456 524607110 /nfs/dbraw/zinc/60/71/10/524607110.db2.gz ZHFSWJGVRVKJJN-WDEREUQCSA-N 1 0 213.325 -0.389 50 0 BBAARO CC(C)N(C)S(=O)(=O)NCC(C)(C)[NH3+] ZINC000168389162 386967816 /nfs/dbraw/zinc/96/78/16/386967816.db2.gz ASAPHQHBNSOVLO-UHFFFAOYSA-N 1 0 223.342 -0.102 50 0 BBAARO Cc1noc(CCNC(=O)C2C[NH2+]C2)n1 ZINC000169676230 180483137 /nfs/dbraw/zinc/48/31/37/180483137.db2.gz WVKYITUTMWCWTD-UHFFFAOYSA-N 1 0 210.237 -0.744 50 0 BBAARO CC(=O)N1CC(c2nc(CC[NH3+])no2)C1 ZINC000169676242 188338161 /nfs/dbraw/zinc/33/81/61/188338161.db2.gz FXSJEHWPTUNPGR-UHFFFAOYSA-N 1 0 210.237 -0.484 50 0 BBAARO [NH3+]CCc1noc(Cn2ccccc2=O)n1 ZINC000169676269 385417473 /nfs/dbraw/zinc/41/74/73/385417473.db2.gz SCYUSJWADSIFKP-UHFFFAOYSA-N 1 0 220.232 -0.219 50 0 BBAARO COCCN1CCOC[C@H]2CC[NH2+]C[C@H]21 ZINC000169676290 174312444 /nfs/dbraw/zinc/31/24/44/174312444.db2.gz YHPOWOPKTQYTHZ-GHMZBOCLSA-N 1 0 214.309 -0.057 50 0 BBAARO CNC(=O)[C@@H]1C[C@H](Oc2cccnc2)C[NH2+]1 ZINC000169676314 173300230 /nfs/dbraw/zinc/30/02/30/173300230.db2.gz LAJPZYJUTFFALJ-UWVGGRQHSA-N 1 0 221.260 -0.063 50 0 BBAARO NC(=O)[C@@H]1CCC(=O)N1C1CC[NH2+]CC1 ZINC000169676433 181266540 /nfs/dbraw/zinc/26/65/40/181266540.db2.gz ZSTPTLFOISLFEQ-QMMMGPOBSA-N 1 0 211.265 -0.785 50 0 BBAARO NC(=O)[C@H]1CCC(=O)N1C1CC[NH2+]CC1 ZINC000169676434 181279001 /nfs/dbraw/zinc/27/90/01/181279001.db2.gz ZSTPTLFOISLFEQ-MRVPVSSYSA-N 1 0 211.265 -0.785 50 0 BBAARO O=C1NC[C@@]2(CCOC2)N1C1CC[NH2+]CC1 ZINC000169676448 385417021 /nfs/dbraw/zinc/41/70/21/385417021.db2.gz BGWXKVXEKMGFKN-LLVKDONJSA-N 1 0 225.292 -0.077 50 0 BBAARO O=C1NC[C@]2(CCOC2)N1C1CC[NH2+]CC1 ZINC000169676449 385417146 /nfs/dbraw/zinc/41/71/46/385417146.db2.gz BGWXKVXEKMGFKN-NSHDSACASA-N 1 0 225.292 -0.077 50 0 BBAARO COCCN1C(=O)c2cccn2C[C@H]1C[NH3+] ZINC000169676465 174303445 /nfs/dbraw/zinc/30/34/45/174303445.db2.gz CKQHLNVJBNAEEH-SECBINFHSA-N 1 0 223.276 -0.082 50 0 BBAARO COCCN1C(=O)c2cccn2C[C@@H]1C[NH3+] ZINC000169676466 174304207 /nfs/dbraw/zinc/30/42/07/174304207.db2.gz CKQHLNVJBNAEEH-VIFPVBQESA-N 1 0 223.276 -0.082 50 0 BBAARO O=C(CCc1nnn2c1C[NH2+]CC2)NC1CC1 ZINC000169676470 385417667 /nfs/dbraw/zinc/41/76/67/385417667.db2.gz KUPVHEVEYOYWCC-UHFFFAOYSA-N 1 0 235.291 -0.408 50 0 BBAARO CS(=O)(=O)N(C1C[NH2+]C1)C1CCOCC1 ZINC000169676475 385417388 /nfs/dbraw/zinc/41/73/88/385417388.db2.gz AHICUOSOKXIQMV-UHFFFAOYSA-N 1 0 234.321 -0.601 50 0 BBAARO COCCC1(NS(C)(=O)=O)CC[NH2+]CC1 ZINC000169676735 174159250 /nfs/dbraw/zinc/15/92/50/174159250.db2.gz PBGRUNAUWMFBSN-UHFFFAOYSA-N 1 0 236.337 -0.306 50 0 BBAARO c1nc2cc(N3CC[NH2+]CC3)ncn2n1 ZINC000169676832 385416544 /nfs/dbraw/zinc/41/65/44/385416544.db2.gz QAIZNUKWCGAGCC-UHFFFAOYSA-N 1 0 204.237 -0.466 50 0 BBAARO 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CC(=O)N1C[C@@H](CO)C2(C1)CC[NH2+]CC2 ZINC000169748547 361022596 /nfs/dbraw/zinc/02/25/96/361022596.db2.gz ZUDURECOYSYQAY-JTQLQIEISA-N 1 0 212.293 -0.173 50 0 BBAARO O=c1[nH]nc2n1CC[N@H+](C1CCOCC1)CC2 ZINC000169783086 361110475 /nfs/dbraw/zinc/11/04/75/361110475.db2.gz VAOSQUDUECUUAQ-UHFFFAOYSA-N 1 0 238.291 -0.392 50 0 BBAARO O=c1n(CC2CC2)nc2n1CC[NH2+]CC2 ZINC000169790103 361123602 /nfs/dbraw/zinc/12/36/02/361123602.db2.gz MLZULNNDJLVQHT-UHFFFAOYSA-N 1 0 208.265 -0.400 50 0 BBAARO COCCC(=O)N[C@@H]1CN(C)C[C@H]1C[NH+](C)C ZINC000169790630 361123630 /nfs/dbraw/zinc/12/36/30/361123630.db2.gz DFCOPFGLQJUTKB-GHMZBOCLSA-N 1 0 243.351 -0.369 50 0 BBAARO COCc1noc([C@@H]2C[NH2+]C[C@H]2C(N)=O)n1 ZINC000169791161 361121559 /nfs/dbraw/zinc/12/15/59/361121559.db2.gz NJGSBUSGYUCYQM-PHDIDXHHSA-N 1 0 226.236 -0.996 50 0 BBAARO CNC(=O)[C@@H]1C[NH2+]C[C@H]1c1nnc(C)[nH]1 ZINC000169791284 361122188 /nfs/dbraw/zinc/12/21/88/361122188.db2.gz KWXISSMLCKERES-RNFRBKRXSA-N 1 0 209.253 -0.838 50 0 BBAARO CC(C)[C@H]([NH3+])C(=O)N1C[C@H]2OCCN(C)[C@@H]2C1 ZINC000170070522 361386648 /nfs/dbraw/zinc/38/66/48/361386648.db2.gz HFKJRPNXFRSZLB-MXWKQRLJSA-N 1 0 241.335 -0.489 50 0 BBAARO CC(C)[C@H]([NH3+])C(=O)N1C[C@H]2OCCN(C)[C@H]2C1 ZINC000170070524 361386988 /nfs/dbraw/zinc/38/69/88/361386988.db2.gz HFKJRPNXFRSZLB-AXFHLTTASA-N 1 0 241.335 -0.489 50 0 BBAARO CC(C)[C@H]([NH3+])C(=O)N1C[C@@H]2[C@H](C1)OCCN2C ZINC000170070527 361387112 /nfs/dbraw/zinc/38/71/12/361387112.db2.gz HFKJRPNXFRSZLB-VWYCJHECSA-N 1 0 241.335 -0.489 50 0 BBAARO CC(C)[C@H]([NH3+])C(=O)N1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000170070530 361387063 /nfs/dbraw/zinc/38/70/63/361387063.db2.gz HFKJRPNXFRSZLB-DCAQKATOSA-N 1 0 241.335 -0.489 50 0 BBAARO Cn1cc(C(N)=O)c([C@@H]2CCC[NH2+]C2)n1 ZINC000170087587 397822021 /nfs/dbraw/zinc/82/20/21/397822021.db2.gz PVGLDQISVNLVSL-SSDOTTSWSA-N 1 0 208.265 -0.014 50 0 BBAARO Cn1cc(C(N)=O)c([C@H]2CCC[NH2+]C2)n1 ZINC000170087590 397822134 /nfs/dbraw/zinc/82/21/34/397822134.db2.gz 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CC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H]1CC[NH2+]C1 ZINC000179044460 519555017 /nfs/dbraw/zinc/55/50/17/519555017.db2.gz JIVSWYJOCNJFHQ-MNOVXSKESA-N 1 0 239.319 -0.182 50 0 BBAARO CC(=O)N1CCC[C@@H]1C(=O)N(C)[C@H]1CC[NH2+]C1 ZINC000179044467 519539126 /nfs/dbraw/zinc/53/91/26/519539126.db2.gz JIVSWYJOCNJFHQ-WDEREUQCSA-N 1 0 239.319 -0.182 50 0 BBAARO CC(=O)N1CCC[C@H]1C(=O)N(C)[C@H]1CC[NH2+]C1 ZINC000179044473 519553692 /nfs/dbraw/zinc/55/36/92/519553692.db2.gz JIVSWYJOCNJFHQ-QWRGUYRKSA-N 1 0 239.319 -0.182 50 0 BBAARO COC[C@@H]1CCCN(C(=O)[C@H]2C[NH2+]CCO2)C1 ZINC000187746454 385314568 /nfs/dbraw/zinc/31/45/68/385314568.db2.gz CDTGGARLRXEEDI-GHMZBOCLSA-N 1 0 242.319 -0.140 50 0 BBAARO COC[C@H]1CCCN(C(=O)[C@H]2C[NH2+]CCO2)C1 ZINC000187746474 383966164 /nfs/dbraw/zinc/96/61/64/383966164.db2.gz CDTGGARLRXEEDI-WDEREUQCSA-N 1 0 242.319 -0.140 50 0 BBAARO O=C(NC[C@@H]1CCCC[C@@H]1O)[C@H]1C[NH2+]CCO1 ZINC000187832869 182224588 /nfs/dbraw/zinc/22/45/88/182224588.db2.gz UWECCMXUZZVBIH-GARJFASQSA-N 1 0 242.319 -0.358 50 0 BBAARO O=C(NC[C@@H]1CCCC[C@H]1O)[C@H]1C[NH2+]CCO1 ZINC000187832900 182224828 /nfs/dbraw/zinc/22/48/28/182224828.db2.gz UWECCMXUZZVBIH-HBNTYKKESA-N 1 0 242.319 -0.358 50 0 BBAARO CC(=O)N1CCC[C@H]1C(=O)N1CC[NH2+][C@H](C)C1 ZINC000188406195 384951559 /nfs/dbraw/zinc/95/15/59/384951559.db2.gz USJKCDAAYCFNSM-KOLCDFICSA-N 1 0 239.319 -0.182 50 0 BBAARO CC(=O)N1CCC[C@@H]1C(=O)N1CC[NH2+][C@H](C)C1 ZINC000188406215 384950402 /nfs/dbraw/zinc/95/04/02/384950402.db2.gz USJKCDAAYCFNSM-MWLCHTKSSA-N 1 0 239.319 -0.182 50 0 BBAARO C[C@@H]1CN(C(=O)Cn2cc(C3CC3)nn2)CC[NH2+]1 ZINC000188455058 176249941 /nfs/dbraw/zinc/24/99/41/176249941.db2.gz FCJPXVGURAYQBU-SECBINFHSA-N 1 0 249.318 -0.024 50 0 BBAARO CC[C@H](O)C[N@@H+]1CCCN(CCOC)C(=O)C1 ZINC000190774207 171566432 /nfs/dbraw/zinc/56/64/32/171566432.db2.gz YDHNYGMEBLBHIY-NSHDSACASA-N 1 0 244.335 -0.062 50 0 BBAARO C[C@H](O)CN(Cc1nccc(N)n1)[C@@H](C)CO ZINC000190934932 386328974 /nfs/dbraw/zinc/32/89/74/386328974.db2.gz 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[NH3+][C@H](CNC(=O)[C@H]1COCCN1)c1ccccc1 ZINC000262548763 135305646 /nfs/dbraw/zinc/30/56/46/135305646.db2.gz PATZCLQIIYFTPF-VXGBXAGGSA-N 1 0 249.314 -0.209 50 0 BBAARO O=C(Cn1cnnn1)NCC[N@H+]1CC=CCC1 ZINC000280269817 182073751 /nfs/dbraw/zinc/07/37/51/182073751.db2.gz PEURFCRAGVUEQH-UHFFFAOYSA-N 1 0 236.279 -0.949 50 0 BBAARO CC(C)N1CCN(C(=O)c2cn(C)nn2)CC1 ZINC000289951411 188210412 /nfs/dbraw/zinc/21/04/12/188210412.db2.gz PHXYMAZZKKFEGE-UHFFFAOYSA-N 1 0 237.307 -0.019 50 0 BBAARO CNC(=O)[C@H]1CCCN1C(=O)[C@@]1(F)CC[NH2+]C1 ZINC000299739564 173306418 /nfs/dbraw/zinc/30/64/18/173306418.db2.gz QCVOPVWKILRJSW-LDYMZIIASA-N 1 0 243.282 -0.575 50 0 BBAARO COCCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(C)C ZINC000299755245 174326575 /nfs/dbraw/zinc/32/65/75/174326575.db2.gz CCDPHZXXEUMXAC-ZJUUUORDSA-N 1 0 229.324 -0.441 50 0 BBAARO COCCN1C(=O)N(C)C(=O)C12CC[NH2+]CC2 ZINC000299758348 174304026 /nfs/dbraw/zinc/30/40/26/174304026.db2.gz LWIZHIQCYYGLAL-UHFFFAOYSA-N 1 0 241.291 -0.351 50 0 BBAARO CNC(=O)C[C@@H](C)[N@H+](C)CCn1cc[nH]c1=O ZINC000299762524 636648369 /nfs/dbraw/zinc/64/83/69/636648369.db2.gz MWUKEABFQOFYMM-SECBINFHSA-N 1 0 240.307 -0.367 50 0 BBAARO CNC(=O)C[C@H](C)[N@H+](C)CCn1cc[nH]c1=O ZINC000299762526 636649422 /nfs/dbraw/zinc/64/94/22/636649422.db2.gz MWUKEABFQOFYMM-VIFPVBQESA-N 1 0 240.307 -0.367 50 0 BBAARO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccn2)CN1 ZINC000299773872 386489484 /nfs/dbraw/zinc/48/94/84/386489484.db2.gz GMMCPIGTWQBTLQ-SCZZXKLOSA-N 1 0 249.270 -0.285 50 0 BBAARO COC(=O)[C@@H]1C[C@@H](NC(=O)C(C)C)CN1 ZINC000299775138 386490271 /nfs/dbraw/zinc/49/02/71/386490271.db2.gz HSZTVBROAPUNBA-SFYZADRCSA-N 1 0 214.265 -0.338 50 0 BBAARO COC(=O)[C@H]1CC(=O)N(OC)C12CC[NH2+]CC2 ZINC000299789754 386490201 /nfs/dbraw/zinc/49/02/01/386490201.db2.gz ABNOCVHUAHKPIB-MRVPVSSYSA-N 1 0 242.275 -0.309 50 0 BBAARO COC(=O)[C@@H]1CC(=O)N(OC)C12CC[NH2+]CC2 ZINC000299789766 135207155 /nfs/dbraw/zinc/20/71/55/135207155.db2.gz ABNOCVHUAHKPIB-QMMMGPOBSA-N 1 0 242.275 -0.309 50 0 BBAARO COCCNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(C)C ZINC000299790669 174326987 /nfs/dbraw/zinc/32/69/87/174326987.db2.gz CCDPHZXXEUMXAC-UWVGGRQHSA-N 1 0 229.324 -0.441 50 0 BBAARO CN(C)S(=O)(=O)N1CC[C@@H]2[NH2+]CCC[C@@H]2C1 ZINC000299796251 135207032 /nfs/dbraw/zinc/20/70/32/135207032.db2.gz QBTJFJFTXXADJO-ZJUUUORDSA-N 1 0 247.364 -0.133 50 0 BBAARO O=C(NCc1nnc2n1CC[NH2+]CC2)C1CC1 ZINC000299802964 182275132 /nfs/dbraw/zinc/27/51/32/182275132.db2.gz SXAYGWBIIRPOPJ-UHFFFAOYSA-N 1 0 235.291 -0.550 50 0 BBAARO Nc1nc(C2CC2)nc(N2CC[NH2+]CC2)n1 ZINC000304509961 537904610 /nfs/dbraw/zinc/90/46/10/537904610.db2.gz RCUGYFOUGWXFRS-UHFFFAOYSA-N 1 0 220.280 -0.259 50 0 BBAARO CC(C)[C@H](O)C[N@@H+]1CCOC[C@H](O)C1 ZINC000306875964 487674849 /nfs/dbraw/zinc/67/48/49/487674849.db2.gz BEBWZZKOBVLQMM-NXEZZACHSA-N 1 0 203.282 -0.304 50 0 BBAARO CC(C)[C@@H](O)C[N@@H+]1CCOC[C@@H](O)C1 ZINC000306875965 487674701 /nfs/dbraw/zinc/67/47/01/487674701.db2.gz BEBWZZKOBVLQMM-UWVGGRQHSA-N 1 0 203.282 -0.304 50 0 BBAARO CC(C)[C@H](O)C[N@@H+]1CCOC[C@@H](O)C1 ZINC000306875966 487674479 /nfs/dbraw/zinc/67/44/79/487674479.db2.gz BEBWZZKOBVLQMM-VHSXEESVSA-N 1 0 203.282 -0.304 50 0 BBAARO CC(C)[C@@H](O)C[N@@H+]1CCOC[C@H](O)C1 ZINC000306875967 487674732 /nfs/dbraw/zinc/67/47/32/487674732.db2.gz BEBWZZKOBVLQMM-ZJUUUORDSA-N 1 0 203.282 -0.304 50 0 BBAARO C[NH+](C)C[C@H](O)CNc1ncc(F)cn1 ZINC000309030678 323172135 /nfs/dbraw/zinc/17/21/35/323172135.db2.gz DMDCBIIIBUWMLH-MRVPVSSYSA-N 1 0 214.244 -0.050 50 0 BBAARO C[NH+](C)C[C@@H](O)CNc1ncc(F)cn1 ZINC000309030679 323172094 /nfs/dbraw/zinc/17/20/94/323172094.db2.gz DMDCBIIIBUWMLH-QMMMGPOBSA-N 1 0 214.244 -0.050 50 0 BBAARO O[C@@H]1CCN(Cc2cc3n(n2)CC[NH2+]C3)C1 ZINC000309210327 350191279 /nfs/dbraw/zinc/19/12/79/350191279.db2.gz GDGJBBOZVOSANZ-LLVKDONJSA-N 1 0 222.292 -0.447 50 0 BBAARO O[C@H]1CCN(Cc2cc3n(n2)CC[NH2+]C3)C1 ZINC000309210328 350191335 /nfs/dbraw/zinc/19/13/35/350191335.db2.gz GDGJBBOZVOSANZ-NSHDSACASA-N 1 0 222.292 -0.447 50 0 BBAARO CC(C)([NH3+])CNC(=O)[C@@H]1CC(F)(F)CN1 ZINC000309261298 188167630 /nfs/dbraw/zinc/16/76/30/188167630.db2.gz IEYFRWDVWYQMIB-LURJTMIESA-N 1 0 221.251 -0.163 50 0 BBAARO CC(C)([NH3+])CNC(=O)[C@H]1CC(F)(F)CN1 ZINC000309261300 188343368 /nfs/dbraw/zinc/34/33/68/188343368.db2.gz IEYFRWDVWYQMIB-ZCFIWIBFSA-N 1 0 221.251 -0.163 50 0 BBAARO CC(C)[NH2+]CCN1CCC[C@](O)(C(N)=O)C1 ZINC000309350119 167105072 /nfs/dbraw/zinc/10/50/72/167105072.db2.gz XIWHLVOIWJNADV-LLVKDONJSA-N 1 0 229.324 -0.703 50 0 BBAARO CC(C)[NH2+]CCN1CCC[C@@](O)(C(N)=O)C1 ZINC000309350122 167103653 /nfs/dbraw/zinc/10/36/53/167103653.db2.gz XIWHLVOIWJNADV-NSHDSACASA-N 1 0 229.324 -0.703 50 0 BBAARO NC(=O)C1(O)CC[NH+](C[C@@H]2CCCCO2)CC1 ZINC000310370650 136220745 /nfs/dbraw/zinc/22/07/45/136220745.db2.gz NRHZBWYTARGLJH-JTQLQIEISA-N 1 0 242.319 -0.132 50 0 BBAARO NC(=O)C1(O)CC[NH+](C[C@H]2CCCCO2)CC1 ZINC000310370651 136220635 /nfs/dbraw/zinc/22/06/35/136220635.db2.gz NRHZBWYTARGLJH-SNVBAGLBSA-N 1 0 242.319 -0.132 50 0 BBAARO CCOCCN(C)C[C@@H](O)C[N@H+](C)CCOC ZINC000310397301 170389890 /nfs/dbraw/zinc/38/98/90/170389890.db2.gz MGOXFIWGJGNTRH-LBPRGKRZSA-N 1 0 248.367 -0.106 50 0 BBAARO [NH3+]CCn1nnc2cc(F)ccc2c1=O ZINC000328579351 386524736 /nfs/dbraw/zinc/52/47/36/386524736.db2.gz CFOGHKOWMNJOMK-UHFFFAOYSA-N 1 0 208.196 -0.111 50 0 BBAARO [NH3+]CCn1c(=O)nc2[nH]cccc-2c1=O ZINC000328579379 386527921 /nfs/dbraw/zinc/52/79/21/386527921.db2.gz DKYIWHHHKJQXAT-UHFFFAOYSA-N 1 0 206.205 -0.544 50 0 BBAARO [NH3+]CCn1nnc2ccc(F)cc2c1=O ZINC000328579641 386528389 /nfs/dbraw/zinc/52/83/89/386528389.db2.gz ULFNLWVOFGKGEW-UHFFFAOYSA-N 1 0 208.196 -0.111 50 0 BBAARO CCCS(=O)(=O)N(C)C[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000328597462 169329784 /nfs/dbraw/zinc/32/97/84/169329784.db2.gz HNKHBBUXBYBDSO-DTWKUNHWSA-N 1 0 236.337 -0.619 50 0 BBAARO COCCN1CC[C@H]([NH2+]Cc2cnnn2C)C1 ZINC000329219579 174315268 /nfs/dbraw/zinc/31/52/68/174315268.db2.gz SPOUCZNBMMKYKY-JTQLQIEISA-N 1 0 239.323 -0.375 50 0 BBAARO COCCN1CC[C@@H]([NH2+]Cc2cnnn2C)C1 ZINC000329219580 174313963 /nfs/dbraw/zinc/31/39/63/174313963.db2.gz SPOUCZNBMMKYKY-SNVBAGLBSA-N 1 0 239.323 -0.375 50 0 BBAARO C[N@H+](CCN1CCNC1=O)CC1(CO)CC1 ZINC000329657475 386757926 /nfs/dbraw/zinc/75/79/26/386757926.db2.gz NFJNLJHBPANICU-UHFFFAOYSA-N 1 0 227.308 -0.080 50 0 BBAARO COCC[N@H+](C)CCC(=O)N1CCN(C)CC1 ZINC000330031930 174275205 /nfs/dbraw/zinc/27/52/05/174275205.db2.gz GFSIEYHGEGUUJB-UHFFFAOYSA-N 1 0 243.351 -0.271 50 0 BBAARO O=C1NC[C@H]2C[N@H+](CC3CCC3)CCN2C1=O ZINC000330139452 388632219 /nfs/dbraw/zinc/63/22/19/388632219.db2.gz WGJCAZCOLLOLJF-JTQLQIEISA-N 1 0 237.303 -0.571 50 0 BBAARO O=C1NC[C@@H]2C[N@H+](CC3CCC3)CCN2C1=O ZINC000330139453 388632579 /nfs/dbraw/zinc/63/25/79/388632579.db2.gz WGJCAZCOLLOLJF-SNVBAGLBSA-N 1 0 237.303 -0.571 50 0 BBAARO O=[N+]1N=C2C(CC[C@H]3N(O)CC[C@]23O)O1 ZINC000334157691 343815283 /nfs/dbraw/zinc/81/52/83/343815283.db2.gz NHMZRMXVWUMQFI-HTRCEHHLSA-N 1 0 214.201 -0.881 50 0 BBAARO O=[N+]1N=C2C(CC[C@@H]3N(O)CC[C@]23O)O1 ZINC000334157692 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[NH3+][C@@H](C1CC1)[C@]1(O)CCS(=O)(=O)C1 ZINC000958528113 644806072 /nfs/dbraw/zinc/80/60/72/644806072.db2.gz JRVYGBFSJULFFY-YUMQZZPRSA-N 1 0 205.279 -0.727 50 0 BBAARO COc1cncc([C@@H]([NH3+])C2(O)CNC2)c1 ZINC000958528130 644806455 /nfs/dbraw/zinc/80/64/55/644806455.db2.gz MRQVOMMQUGZGOU-SECBINFHSA-N 1 0 209.249 -0.576 50 0 BBAARO COc1cncc([C@H]([NH3+])C2(O)CNC2)c1 ZINC000958528132 644805994 /nfs/dbraw/zinc/80/59/94/644805994.db2.gz MRQVOMMQUGZGOU-VIFPVBQESA-N 1 0 209.249 -0.576 50 0 BBAARO N[C@@H](c1ccnn1C1CCC1)C1(O)C[NH2+]C1 ZINC000958528206 644806177 /nfs/dbraw/zinc/80/61/77/644806177.db2.gz OAFOJPPACIHEDT-JTQLQIEISA-N 1 0 222.292 -0.058 50 0 BBAARO N[C@H](c1ccnn1C1CCC1)C1(O)C[NH2+]C1 ZINC000958528207 644805963 /nfs/dbraw/zinc/80/59/63/644805963.db2.gz OAFOJPPACIHEDT-SNVBAGLBSA-N 1 0 222.292 -0.058 50 0 BBAARO CC(C)n1nncc1[C@@H](N)C1(O)C[NH2+]C1 ZINC000958528278 644806530 /nfs/dbraw/zinc/80/65/30/644806530.db2.gz PPBJGFAOEDDCEJ-MRVPVSSYSA-N 1 0 211.269 -0.807 50 0 BBAARO CC(C)n1nncc1[C@H](N)C1(O)C[NH2+]C1 ZINC000958528279 644808065 /nfs/dbraw/zinc/80/80/65/644808065.db2.gz PPBJGFAOEDDCEJ-QMMMGPOBSA-N 1 0 211.269 -0.807 50 0 BBAARO Cc1nn(C)c(C)c1[C@@H]([NH3+])C1(O)CNC1 ZINC000958528619 644807198 /nfs/dbraw/zinc/80/71/98/644807198.db2.gz XATBJZWQLMLBPD-SECBINFHSA-N 1 0 210.281 -0.629 50 0 BBAARO Cc1nn(C)c(C)c1[C@H]([NH3+])C1(O)CNC1 ZINC000958528620 644808131 /nfs/dbraw/zinc/80/81/31/644808131.db2.gz XATBJZWQLMLBPD-VIFPVBQESA-N 1 0 210.281 -0.629 50 0 BBAARO CC(C)(C)n1nccc1[C@H](N)C1(O)C[NH2+]C1 ZINC000958528694 644805168 /nfs/dbraw/zinc/80/51/68/644805168.db2.gz ZKKXJXYAIFQZQP-VIFPVBQESA-N 1 0 224.308 -0.028 50 0 BBAARO