smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=[NH2+])NCCCCCCNC(N)=[NH2+] ZINC000001561855 181189307 /nfs/dbraw/zinc/18/93/07/181189307.db2.gz WBLYUCKTWSGGBI-UHFFFAOYSA-N 2 0 200.290 -0.487 40 0 in-vitro BBABRP C[NH+](C)CCCNCc1c[nH]c(=O)[nH]c1=O ZINC000001564524 383905107 /nfs/dbraw/zinc/90/51/07/383905107.db2.gz SYGRPUSRJQCVLP-UHFFFAOYSA-N 2 0 226.280 -0.896 40 0 BBABRP [NH3+]CCCCCC[NH+](CCO)CCO ZINC000001652037 181375221 /nfs/dbraw/zinc/37/52/21/181375221.db2.gz HLOWSRILNXDHOJ-UHFFFAOYSA-N 2 0 204.314 -0.208 40 0 BBABRP C[NH+](C)CCOC(=O)CCOCCN1CC1 ZINC000001667836 342707543 /nfs/dbraw/zinc/70/75/43/342707543.db2.gz GEGOSONMZMYUGN-UHFFFAOYSA-N 2 0 230.308 -0.187 40 0 BBABRP C[NH2+]CCN(C)C(=N)C(=[NH2+])N(C)CC[NH2+]C ZINC000001716276 173351149 /nfs/dbraw/zinc/35/11/49/173351149.db2.gz VXTPUGHCAPMHGW-UHFFFAOYSA-N 3 0 228.344 -0.757 40 0 BBABRP CN1C[C@H](C[NH+](C)C)C(O)[C@H](C[NH+](C)C)C1 ZINC000001717659 383927822 /nfs/dbraw/zinc/92/78/22/383927822.db2.gz JHEYRHQFLREGKE-FOSCPWQOSA-N 2 0 229.368 -0.352 40 0 BBABRP CN1C[C@@H](C[NH+](C)C)C(O)[C@H](C[NH+](C)C)C1 ZINC000001717660 172490275 /nfs/dbraw/zinc/49/02/75/172490275.db2.gz JHEYRHQFLREGKE-GHMZBOCLSA-N 2 0 229.368 -0.352 40 0 BBABRP CN1C[C@H](C[NH+](C)C)C(O)[C@@H](C[NH+](C)C)C1 ZINC000001717661 383927329 /nfs/dbraw/zinc/92/73/29/383927329.db2.gz JHEYRHQFLREGKE-QWRGUYRKSA-N 2 0 229.368 -0.352 40 0 BBABRP C[NH+](C)CC[C@@H](O)[C@@H](O)CC[NH+](C)C ZINC000001717666 383928525 /nfs/dbraw/zinc/92/85/25/383928525.db2.gz DFSUHTBLXBTRKZ-AOOOYVTPSA-N 2 0 204.314 -0.388 40 0 BBABRP C[NH+](C)CC[C@@H](O)[C@H](O)CC[NH+](C)C ZINC000001717667 383927691 /nfs/dbraw/zinc/92/76/91/383927691.db2.gz DFSUHTBLXBTRKZ-NXEZZACHSA-N 2 0 204.314 -0.388 40 0 BBABRP C[NH+](C)CC[C@H](O)[C@@H](O)CC[NH+](C)C ZINC000001717668 383927845 /nfs/dbraw/zinc/92/78/45/383927845.db2.gz DFSUHTBLXBTRKZ-UWVGGRQHSA-N 2 0 204.314 -0.388 40 0 BBABRP C[C@@H](CC(N)=[NH2+])NC(=O)[C@@H]1CCC(N)=[NH+]1 ZINC000003590850 346575881 /nfs/dbraw/zinc/57/58/81/346575881.db2.gz CFGXIGMWGOTYNQ-WDSKDSINSA-N 2 0 211.269 -0.663 40 0 BBABRP C[NH+](C)CCC(=O)NCNC(=O)CC[NH+](C)C ZINC000004530315 384065815 /nfs/dbraw/zinc/06/58/15/384065815.db2.gz ITZNMMZPBNAWLQ-UHFFFAOYSA-N 2 0 244.339 -0.920 40 0 BBABRP C[NH+](C)C[C@@H]1C[C@H](O)[C@H](C[NH+](C)C)C[C@@H]1O ZINC000004962011 384092380 /nfs/dbraw/zinc/09/23/80/384092380.db2.gz WIFIXFBXHGHBIC-BJDJZHNGSA-N 2 0 230.352 -0.142 40 0 BBABRP C[NH+](C)C[C@H]1C[C@H](O)[C@H](C[NH+](C)C)C[C@@H]1O ZINC000004962012 384091065 /nfs/dbraw/zinc/09/10/65/384091065.db2.gz WIFIXFBXHGHBIC-USZNOCQGSA-N 2 0 230.352 -0.142 40 0 BBABRP C[NH+](C)C[C@@H]1C[C@H](O)[C@H](C[NH+](C)C)C[C@H]1O ZINC000004962013 384091101 /nfs/dbraw/zinc/09/11/01/384091101.db2.gz WIFIXFBXHGHBIC-FIQHERPVSA-N 2 0 230.352 -0.142 40 0 BBABRP C[NH+](C)C[C@H]1C[C@@H](O)[C@H](C[NH+](C)C)C[C@@H]1O ZINC000004962014 384090785 /nfs/dbraw/zinc/09/07/85/384090785.db2.gz WIFIXFBXHGHBIC-IWDIQUIJSA-N 2 0 230.352 -0.142 40 0 BBABRP [NH3+]CCC[NH2+]C/C=C\C[NH2+]CCC[NH3+] ZINC000004978005 181382171 /nfs/dbraw/zinc/38/21/71/181382171.db2.gz QIMQRAOUTRFLRN-UPHRSURJSA-N 4 0 200.330 -0.581 40 0 BBABRP Cc1cc(NCC[NH3+])nc(N2CCOCC2)[nH+]1 ZINC000008731110 383929908 /nfs/dbraw/zinc/92/99/08/383929908.db2.gz LIYTVWBPMXOVPD-UHFFFAOYSA-N 2 0 237.307 -0.008 40 0 BBABRP CSCC[C@H]([NH3+])C(=O)N1CCN(C)CC1 ZINC000011754921 370745397 /nfs/dbraw/zinc/74/53/97/370745397.db2.gz YRWRWSRUJFGGSS-VIFPVBQESA-N 2 0 231.365 -0.159 40 0 BBABRP OCC[NH2+]CC1CC[NH+](CCO)CC1 ZINC000015442229 183077191 /nfs/dbraw/zinc/07/71/91/183077191.db2.gz POXFSCLMTZVDMM-UHFFFAOYSA-N 2 0 202.298 -0.727 40 0 BBABRP Cc1nc(N)c(C[n+]2ccn(C)c2)c[n+]1C ZINC000015780606 179997853 /nfs/dbraw/zinc/99/78/53/179997853.db2.gz LCGIMRGBYCNLHP-UHFFFAOYSA-O 2 0 219.292 -0.529 40 0 BBABRP NC(=[NH2+])SCNC(=O)NCSC(N)=[NH2+] ZINC000016968726 181192304 /nfs/dbraw/zinc/19/23/04/181192304.db2.gz BGFNKFSIWQTXST-UHFFFAOYSA-N 2 0 236.326 -0.546 40 0 BBABRP C[NH+](C)CCNN[C@@H]1CCC[N@H+](C)C1 ZINC000019167109 384509163 /nfs/dbraw/zinc/50/91/63/384509163.db2.gz ROPGTZJTQAZQKZ-SNVBAGLBSA-N 2 0 200.330 -0.264 40 0 BBABRP C[NH+](C)CCNN[C@H]1CCC[N@H+](C)C1 ZINC000019167111 384510229 /nfs/dbraw/zinc/51/02/29/384510229.db2.gz ROPGTZJTQAZQKZ-JTQLQIEISA-N 2 0 200.330 -0.264 40 0 BBABRP CC[NH+](CC)C[C@H](O)CN1CC[NH2+]CC1 ZINC000019364562 169788566 /nfs/dbraw/zinc/78/85/66/169788566.db2.gz RJDSNFBIBYAVTO-NSHDSACASA-N 2 0 215.341 -0.406 40 0 BBABRP [NH3+]CCCN1CC[NH+](CCCN2CC2)CC1 ZINC000019365981 181380999 /nfs/dbraw/zinc/38/09/99/181380999.db2.gz IEGRAUHTDNSRTG-UHFFFAOYSA-N 2 0 226.368 -0.342 40 0 BBABRP CC[NH+](CC)C[C@@H](O)CN1CC[NH2+]CC1 ZINC000019369200 169786375 /nfs/dbraw/zinc/78/63/75/169786375.db2.gz RJDSNFBIBYAVTO-LLVKDONJSA-N 2 0 215.341 -0.406 40 0 BBABRP CN1CC[NH+](CC2(O)CC[NH2+]CC2)CC1 ZINC000019685517 173080000 /nfs/dbraw/zinc/08/00/00/173080000.db2.gz MJCSXQPZYSYDQD-UHFFFAOYSA-N 2 0 213.325 -0.652 40 0 BBABRP [NH3+]CC1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000019843223 181365355 /nfs/dbraw/zinc/36/53/55/181365355.db2.gz KHACPELVGPPILZ-UHFFFAOYSA-N 2 0 241.335 -0.484 40 0 BBABRP N[C@H]1C[C@H]2[NH2+][C@H]3CCCC[C@@H]3N[C@H]2C[C@H]1[NH3+] ZINC000022940184 343056906 /nfs/dbraw/zinc/05/69/06/343056906.db2.gz IVGKTVAEYQVELZ-ROUNHJLISA-N 2 0 224.352 -0.324 40 0 BBABRP N[C@H]1C[C@H]2[NH2+][C@@H]3CCCC[C@@H]3N[C@H]2C[C@H]1[NH3+] ZINC000022940187 343057083 /nfs/dbraw/zinc/05/70/83/343057083.db2.gz IVGKTVAEYQVELZ-WAODVVSYSA-N 2 0 224.352 -0.324 40 0 BBABRP N[C@H]1C[C@H]2[NH2+][C@H]3CCCC[C@H]3N[C@H]2C[C@H]1[NH3+] ZINC000022940190 350154252 /nfs/dbraw/zinc/15/42/52/350154252.db2.gz IVGKTVAEYQVELZ-SQJYRNMJSA-N 2 0 224.352 -0.324 40 0 BBABRP N[C@H]1C[C@H]2[NH2+][C@@H]3CCCC[C@H]3N[C@H]2C[C@H]1[NH3+] ZINC000022940193 343056988 /nfs/dbraw/zinc/05/69/88/343056988.db2.gz IVGKTVAEYQVELZ-IXXAWXHISA-N 2 0 224.352 -0.324 40 0 BBABRP C1CN2CC[C@@H]3[NH2+]CCN4CC[C@H]([NH2+]1)[C@H]2[C@H]34 ZINC000023363448 343063587 /nfs/dbraw/zinc/06/35/87/343063587.db2.gz GMEFCGMVTLRQCJ-BJDJZHNGSA-N 2 0 222.336 -0.921 40 0 BBABRP [NH3+]CCC[NH2+]C/C=C/C[NH2+]CCC[NH3+] ZINC000031361891 181382128 /nfs/dbraw/zinc/38/21/28/181382128.db2.gz QIMQRAOUTRFLRN-OWOJBTEDSA-N 4 0 200.330 -0.581 40 0 BBABRP C[NH+]1CCN(C[C@H](O)C[NH2+]C2CC2)CC1 ZINC000036950340 385592199 /nfs/dbraw/zinc/59/21/99/385592199.db2.gz QDGRZYPABLVUNA-LLVKDONJSA-N 2 0 213.325 -0.653 40 0 BBABRP C[NH+]1CCN(C[C@@H](O)C[NH2+]C2CC2)CC1 ZINC000036950341 385591670 /nfs/dbraw/zinc/59/16/70/385591670.db2.gz QDGRZYPABLVUNA-NSHDSACASA-N 2 0 213.325 -0.653 40 0 BBABRP CC[NH+]1CCN(C[C@H](O)C[NH2+]C2CC2)CC1 ZINC000036950469 385592002 /nfs/dbraw/zinc/59/20/02/385592002.db2.gz REESKYMSQJTJTI-GFCCVEGCSA-N 2 0 227.352 -0.263 40 0 BBABRP CC[NH+]1CCN(C[C@@H](O)C[NH2+]C2CC2)CC1 ZINC000036950470 385592046 /nfs/dbraw/zinc/59/20/46/385592046.db2.gz REESKYMSQJTJTI-LBPRGKRZSA-N 2 0 227.352 -0.263 40 0 BBABRP CNC(=O)[C@H]1CCCN1C1CC[NH2+]CC1 ZINC000038042831 173307031 /nfs/dbraw/zinc/30/70/31/173307031.db2.gz IOSQHISAGWSRAQ-SNVBAGLBSA-N 2 0 211.309 -0.051 40 0 BBABRP [NH3+]CC1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000044514552 181365271 /nfs/dbraw/zinc/36/52/71/181365271.db2.gz IIUPIHYZDSOKDK-SNVBAGLBSA-N 2 0 232.349 -0.156 40 0 BBABRP [NH3+]CC1CC[NH+]([C@H]2CCS(=O)(=O)C2)CC1 ZINC000044514554 181365379 /nfs/dbraw/zinc/36/53/79/181365379.db2.gz IIUPIHYZDSOKDK-JTQLQIEISA-N 2 0 232.349 -0.156 40 0 BBABRP CCCC[N@H+](C)C[C@H](O)CN1CC[NH2+]CC1 ZINC000045919670 350040801 /nfs/dbraw/zinc/04/08/01/350040801.db2.gz BOAAUZJIVFPJNE-LBPRGKRZSA-N 2 0 229.368 -0.016 40 0 BBABRP CCCC[N@H+](C)C[C@@H](O)CN1CC[NH2+]CC1 ZINC000045919672 353277137 /nfs/dbraw/zinc/27/71/37/353277137.db2.gz BOAAUZJIVFPJNE-GFCCVEGCSA-N 2 0 229.368 -0.016 40 0 BBABRP COCCNC(=O)C[NH+]1CCC(C[NH3+])CC1 ZINC000049278618 343782063 /nfs/dbraw/zinc/78/20/63/343782063.db2.gz HDXKJQNGAQRYFW-UHFFFAOYSA-N 2 0 229.324 -0.580 40 0 BBABRP COCCCNC(=O)C[NH+]1CCC(C[NH3+])CC1 ZINC000049283165 174238232 /nfs/dbraw/zinc/23/82/32/174238232.db2.gz IBVPORQFLUXKFY-UHFFFAOYSA-N 2 0 243.351 -0.190 40 0 BBABRP NC(=O)C1CC[NH+](CC2(O)CC[NH2+]CC2)CC1 ZINC000051015835 181216904 /nfs/dbraw/zinc/21/69/04/181216904.db2.gz JUUSDUOPIXKMHD-UHFFFAOYSA-N 2 0 241.335 -0.702 40 0 BBABRP C[NH+](C)CCCNC(=O)CN1CCC[NH2+]CC1 ZINC000061269105 323090650 /nfs/dbraw/zinc/09/06/50/323090650.db2.gz LABDMUIEKSJLQN-UHFFFAOYSA-N 2 0 242.367 -0.650 40 0 BBABRP O[C@H](CN1CCC[NH2+]CC1)C[NH+]1CCCC1 ZINC000064875829 183175708 /nfs/dbraw/zinc/17/57/08/183175708.db2.gz FXQRDEKCRWWPTM-LBPRGKRZSA-N 2 0 227.352 -0.262 40 0 BBABRP O[C@@H](CN1CCC[NH2+]CC1)C[NH+]1CCCC1 ZINC000064875832 183220504 /nfs/dbraw/zinc/22/05/04/183220504.db2.gz FXQRDEKCRWWPTM-GFCCVEGCSA-N 2 0 227.352 -0.262 40 0 BBABRP C[NH+](C)C[C@H](O)CN1CCC[NH2+]CC1 ZINC000064875903 388672317 /nfs/dbraw/zinc/67/23/17/388672317.db2.gz HDOPRTYZXSVLGK-JTQLQIEISA-N 2 0 201.314 -0.796 40 0 BBABRP C[NH+](C)C[C@@H](O)CN1CCC[NH2+]CC1 ZINC000064875904 388672479 /nfs/dbraw/zinc/67/24/79/388672479.db2.gz HDOPRTYZXSVLGK-SNVBAGLBSA-N 2 0 201.314 -0.796 40 0 BBABRP CC[NH+](CC)C[C@H](O)CN1CCC[NH2+]CC1 ZINC000064875959 169789039 /nfs/dbraw/zinc/78/90/39/169789039.db2.gz WIVZHVIAXXCJSW-LBPRGKRZSA-N 2 0 229.368 -0.016 40 0 BBABRP CC[NH+](CC)C[C@@H](O)CN1CCC[NH2+]CC1 ZINC000064875961 388671264 /nfs/dbraw/zinc/67/12/64/388671264.db2.gz WIVZHVIAXXCJSW-GFCCVEGCSA-N 2 0 229.368 -0.016 40 0 BBABRP O[C@@H](Cn1cccn1)CN1CCC[NH2+]CC1 ZINC000072209859 259315917 /nfs/dbraw/zinc/31/59/17/259315917.db2.gz JDHGBUOREDEXAP-LLVKDONJSA-N 2 0 224.308 -0.461 40 0 BBABRP O[C@H](Cn1cccn1)CN1CCC[NH2+]CC1 ZINC000072209860 259316085 /nfs/dbraw/zinc/31/60/85/259316085.db2.gz JDHGBUOREDEXAP-NSHDSACASA-N 2 0 224.308 -0.461 40 0 BBABRP CC[N@@H+]1CCCN(C[C@H](O)C[NH3+])CC1 ZINC000072220854 259319416 /nfs/dbraw/zinc/31/94/16/259319416.db2.gz LQQAMKWVRAHCOB-SNVBAGLBSA-N 2 0 201.314 -0.666 40 0 BBABRP CCC[N@@H+]1CCCN(C[C@H](O)C[NH3+])CC1 ZINC000072220855 259319670 /nfs/dbraw/zinc/31/96/70/259319670.db2.gz QDSDPHIGLNOTMO-LLVKDONJSA-N 2 0 215.341 -0.276 40 0 BBABRP CC(=O)NC1CCN(C[C@]2(O)CC[NH2+]C2)CC1 ZINC000072344064 187276421 /nfs/dbraw/zinc/27/64/21/187276421.db2.gz OYYZNPXFYFOCTO-LBPRGKRZSA-N 2 0 241.335 -0.689 40 0 BBABRP C[N@@H+]1CC[C@H](CN(C(=O)C[NH3+])C2CC2)C1 ZINC000079407026 173143474 /nfs/dbraw/zinc/14/34/74/173143474.db2.gz OILUFBNCTQTKTH-VIFPVBQESA-N 2 0 211.309 -0.112 40 0 BBABRP C[N@@H+]1CC[C@@H](CN(C(=O)C[NH3+])C2CC2)C1 ZINC000079407028 173113852 /nfs/dbraw/zinc/11/38/52/173113852.db2.gz OILUFBNCTQTKTH-SECBINFHSA-N 2 0 211.309 -0.112 40 0 BBABRP C[N@H+](C[C@@H]1CCN(C(=O)C[NH3+])C1)C1CC1 ZINC000079419371 384143765 /nfs/dbraw/zinc/14/37/65/384143765.db2.gz VTSKZFAPJIHPBJ-VIFPVBQESA-N 2 0 211.309 -0.112 40 0 BBABRP C[N@H+](C[C@H]1CCN(C(=O)C[NH3+])C1)C1CC1 ZINC000079419374 384144222 /nfs/dbraw/zinc/14/42/22/384144222.db2.gz VTSKZFAPJIHPBJ-SECBINFHSA-N 2 0 211.309 -0.112 40 0 BBABRP [NH3+]CCC(=O)N1CCC([NH+]2CCOCC2)CC1 ZINC000083909911 345920814 /nfs/dbraw/zinc/92/08/14/345920814.db2.gz LARQQTXMTOZYGQ-UHFFFAOYSA-N 2 0 241.335 -0.342 40 0 BBABRP C[NH+]1CCC(N2CCN(C(=O)C[NH3+])CC2)CC1 ZINC000083961033 345921445 /nfs/dbraw/zinc/92/14/45/345921445.db2.gz SFRYPFHUSRXXAH-UHFFFAOYSA-N 2 0 240.351 -0.817 40 0 BBABRP O=C(C[NH+]1CCCCC1)N1CC[NH2+]CC1 ZINC000095093695 384892014 /nfs/dbraw/zinc/89/20/14/384892014.db2.gz KYTKTQOKXDCSJY-UHFFFAOYSA-N 2 0 211.309 -0.096 40 0 BBABRP C[N@@H+]1CCc2nn(CC[NH3+])c(=O)cc2C1 ZINC000095097581 173174032 /nfs/dbraw/zinc/17/40/32/173174032.db2.gz OMLLLLUCKJUQBE-UHFFFAOYSA-N 2 0 208.265 -0.810 40 0 BBABRP C[NH+](C)CCn1ncc2c(c1=O)C[NH2+]CC2 ZINC000095098027 385484506 /nfs/dbraw/zinc/48/45/06/385484506.db2.gz GJSVAQYZOFTRDV-UHFFFAOYSA-N 2 0 222.292 -0.549 40 0 BBABRP C[NH+](C)CCCn1ncc2c(c1=O)C[NH2+]CC2 ZINC000095098028 385483186 /nfs/dbraw/zinc/48/31/86/385483186.db2.gz HHQKFZNUSNMDTE-UHFFFAOYSA-N 2 0 236.319 -0.159 40 0 BBABRP C[NH+](C)CC(=O)N1CC[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000096058548 385904184 /nfs/dbraw/zinc/90/41/84/385904184.db2.gz PIVKDHMMCHANBK-ZJUUUORDSA-N 2 0 211.309 -0.099 40 0 BBABRP C[NH+](C)CC(=O)N1C[C@@H]2C[N@H+](C)CCO[C@@H]2C1 ZINC000096107941 384433724 /nfs/dbraw/zinc/43/37/24/384433724.db2.gz IGXBHCMEOXGIEN-WDEREUQCSA-N 2 0 241.335 -0.663 40 0 BBABRP C[NH+]1CCN(Cc2cnc3n2CC[NH2+]CC3)CC1 ZINC000096196928 173091105 /nfs/dbraw/zinc/09/11/05/173091105.db2.gz MOOFRZCCIVPUOS-UHFFFAOYSA-N 2 0 249.362 -0.224 40 0 BBABRP C[NH+](C)CCNC(=O)CO[C@@H]1CCC[NH2+]C1 ZINC000096510475 385248999 /nfs/dbraw/zinc/24/89/99/385248999.db2.gz NINPACOTMNQSKD-SNVBAGLBSA-N 2 0 229.324 -0.567 40 0 BBABRP C[NH+](C)CCNC(=O)CO[C@H]1CCC[NH2+]C1 ZINC000096510476 385250017 /nfs/dbraw/zinc/25/00/17/385250017.db2.gz NINPACOTMNQSKD-JTQLQIEISA-N 2 0 229.324 -0.567 40 0 BBABRP COCCN(CC[NH3+])C1CC[NH+](C)CC1 ZINC000096523723 174292131 /nfs/dbraw/zinc/29/21/31/174292131.db2.gz CJZGANBNNUFALM-UHFFFAOYSA-N 2 0 215.341 -0.012 40 0 BBABRP C[NH+]1CCC(N2CCN(CC[NH3+])CC2)CC1 ZINC000096523731 385267880 /nfs/dbraw/zinc/26/78/80/385267880.db2.gz OABRGIQGQBMAAO-UHFFFAOYSA-N 2 0 226.368 -0.343 40 0 BBABRP C[NH2+]CCN1CCN(C2CC[NH+](C)CC2)CC1 ZINC000096523952 173354203 /nfs/dbraw/zinc/35/42/03/173354203.db2.gz NZXYQSRNJUEQMV-UHFFFAOYSA-N 2 0 240.395 -0.082 40 0 BBABRP C[C@@H]1C[C@H](C[NH3+])C[C@@]1(C[NH3+])S(C)(=O)=O ZINC000096532537 385285815 /nfs/dbraw/zinc/28/58/15/385285815.db2.gz UJJVKDJXDKLDJU-VGMNWLOBSA-N 2 0 220.338 -0.267 40 0 BBABRP C[C@H]1C[C@H](C[NH3+])C[C@@]1(C[NH3+])S(C)(=O)=O ZINC000096532539 177362268 /nfs/dbraw/zinc/36/22/68/177362268.db2.gz UJJVKDJXDKLDJU-CIUDSAMLSA-N 2 0 220.338 -0.267 40 0 BBABRP C[C@@H]1C[C@@H](C[NH3+])C[C@@]1(C[NH3+])S(C)(=O)=O ZINC000096532540 176369117 /nfs/dbraw/zinc/36/91/17/176369117.db2.gz UJJVKDJXDKLDJU-HLTSFMKQSA-N 2 0 220.338 -0.267 40 0 BBABRP C[C@H]1C[C@@H](C[NH3+])C[C@@]1(C[NH3+])S(C)(=O)=O ZINC000096532542 177324951 /nfs/dbraw/zinc/32/49/51/177324951.db2.gz UJJVKDJXDKLDJU-YIZRAAEISA-N 2 0 220.338 -0.267 40 0 BBABRP C[C@@H]1C[NH2+][C@@H](C)CN[C@@H](C)C[NH2+][C@@H](C)CN1 ZINC000100372038 187471661 /nfs/dbraw/zinc/47/16/61/187471661.db2.gz PTXAGLHJWPSGNR-FIQHERPVSA-N 2 0 228.384 -0.088 40 0 BBABRP C[C@H]1C[NH2+][C@@H](C)CN[C@@H](C)C[NH2+][C@@H](C)CN1 ZINC000100372041 188158102 /nfs/dbraw/zinc/15/81/02/188158102.db2.gz PTXAGLHJWPSGNR-BJDJZHNGSA-N 2 0 228.384 -0.088 40 0 BBABRP CC[N@@H+]1CCCN(C[C@@H](O)C[NH3+])CC1 ZINC000108380321 259535278 /nfs/dbraw/zinc/53/52/78/259535278.db2.gz LQQAMKWVRAHCOB-JTQLQIEISA-N 2 0 201.314 -0.666 40 0 BBABRP C[C@@H]1C[C@@H](C[NH3+])C[C@]1(C[NH3+])S(C)(=O)=O ZINC000110770904 369978193 /nfs/dbraw/zinc/97/81/93/369978193.db2.gz UJJVKDJXDKLDJU-IWSPIJDZSA-N 2 0 220.338 -0.267 40 0 BBABRP C[C@@H]1C[C@H](C[NH3+])C[C@]1(C[NH3+])S(C)(=O)=O ZINC000110770908 369978157 /nfs/dbraw/zinc/97/81/57/369978157.db2.gz UJJVKDJXDKLDJU-HRDYMLBCSA-N 2 0 220.338 -0.267 40 0 BBABRP O=C(C1C[NH2+]C1)N1CC[NH+](C2CCC2)CC1 ZINC000114185462 346949008 /nfs/dbraw/zinc/94/90/08/346949008.db2.gz QNVCHLXGFGAZHJ-UHFFFAOYSA-N 2 0 223.320 -0.098 40 0 BBABRP O=c1cc2[nH]c(c1)C[NH2+]CCNCC[NH2+]C2 ZINC000149044324 368350479 /nfs/dbraw/zinc/35/04/79/368350479.db2.gz HXOLIZMRIDAGHO-UHFFFAOYSA-N 2 0 222.292 -0.430 40 0 BBABRP C[NH+]1CCC(N2CC[NH+](CCO)CC2)CC1 ZINC000149993912 358430111 /nfs/dbraw/zinc/43/01/11/358430111.db2.gz OONOSFHFLIHSTA-UHFFFAOYSA-N 2 0 227.352 -0.310 40 0 BBABRP [NH3+]CCC(=O)CCC(=O)CCC(=O)CC[NH3+] ZINC000165474570 527168175 /nfs/dbraw/zinc/16/81/75/527168175.db2.gz UHOJFNRGDRNXBG-UHFFFAOYSA-N 2 0 228.292 -0.048 40 0 BBABRP Nc1nc(N2CC[NH2+]CC2)c2c([nH+]1)CCC2 ZINC000196395310 132302364 /nfs/dbraw/zinc/30/23/64/132302364.db2.gz FSVSVDXMTPKGKX-UHFFFAOYSA-N 2 0 219.292 -0.043 40 0 BBABRP C[NH2+]CC(=O)N1CCN(c2cc[nH+]cc2)CC1 ZINC000197486333 343791527 /nfs/dbraw/zinc/79/15/27/343791527.db2.gz GIBBERWANMKZON-UHFFFAOYSA-N 2 0 234.303 -0.050 40 0 BBABRP CC(=O)N[C@H]1C[NH2+]C2(C1)CC[NH+](C)CC2 ZINC000205702512 368359876 /nfs/dbraw/zinc/35/98/76/368359876.db2.gz OBCZYVVMKFKYRC-SNVBAGLBSA-N 2 0 211.309 -0.051 40 0 BBABRP CC(=O)N[C@@H]1C[NH2+]C2(C1)CC[NH+](C)CC2 ZINC000205702526 368358073 /nfs/dbraw/zinc/35/80/73/368358073.db2.gz OBCZYVVMKFKYRC-JTQLQIEISA-N 2 0 211.309 -0.051 40 0 BBABRP CCC[N@@H+]1CCCN(C[C@@H](O)C[NH3+])CC1 ZINC000216380827 323104875 /nfs/dbraw/zinc/10/48/75/323104875.db2.gz QDSDPHIGLNOTMO-NSHDSACASA-N 2 0 215.341 -0.276 40 0 BBABRP CCS(=O)(=O)C1(C[NH3+])CC[NH2+]CC1 ZINC000217929167 388384152 /nfs/dbraw/zinc/38/41/52/388384152.db2.gz ZNOOSFAEXNHBCY-UHFFFAOYSA-N 2 0 206.311 -0.498 40 0 BBABRP C[NH2+]CC1(S(C)(=O)=O)CC[NH2+]CC1 ZINC000217930150 173337886 /nfs/dbraw/zinc/33/78/86/173337886.db2.gz IWOKFGNKWJQQJI-UHFFFAOYSA-N 2 0 206.311 -0.627 40 0 BBABRP CCS(=O)(=O)C1(C[NH2+]C)CC[NH2+]CC1 ZINC000217930243 388575034 /nfs/dbraw/zinc/57/50/34/388575034.db2.gz HTPXFSMYJZQRSA-UHFFFAOYSA-N 2 0 220.338 -0.237 40 0 BBABRP CS(=O)(=O)[C@@H]1CCC(C[NH3+])(C[NH3+])C1 ZINC000217936481 388384245 /nfs/dbraw/zinc/38/42/45/388384245.db2.gz XVLYFNJTEFXORV-SSDOTTSWSA-N 2 0 206.311 -0.513 40 0 BBABRP CS(=O)(=O)[C@H]1CCC(C[NH3+])(C[NH3+])C1 ZINC000217936562 175436323 /nfs/dbraw/zinc/43/63/23/175436323.db2.gz XVLYFNJTEFXORV-ZETCQYMHSA-N 2 0 206.311 -0.513 40 0 BBABRP CCS(=O)(=O)[C@@H]1CCC(C[NH3+])(C[NH3+])C1 ZINC000217946977 388384000 /nfs/dbraw/zinc/38/40/00/388384000.db2.gz KDMQGJHURIHGBE-MRVPVSSYSA-N 2 0 220.338 -0.123 40 0 BBABRP CCS(=O)(=O)[C@H]1CCC(C[NH3+])(C[NH3+])C1 ZINC000217947054 388575125 /nfs/dbraw/zinc/57/51/25/388575125.db2.gz KDMQGJHURIHGBE-QMMMGPOBSA-N 2 0 220.338 -0.123 40 0 BBABRP CCS(=O)(=O)[C@@H]1CC[C@@]([NH3+])(CN)C1 ZINC000217947918 388574951 /nfs/dbraw/zinc/57/49/51/388574951.db2.gz KHUOBGBCWDOVCA-SFYZADRCSA-N 2 0 206.311 -0.370 40 0 BBABRP CCS(=O)(=O)[C@@H]1CC[C@]([NH3+])(CN)C1 ZINC000217948095 388574387 /nfs/dbraw/zinc/57/43/87/388574387.db2.gz KHUOBGBCWDOVCA-HTQZYQBOSA-N 2 0 206.311 -0.370 40 0 BBABRP [NH3+][C@@H]1CCC[C@@H]1[NH2+]CCN1CCOCC1 ZINC000218870027 388392961 /nfs/dbraw/zinc/39/29/61/388392961.db2.gz GDHYWTGUSCXMEB-MNOVXSKESA-N 2 0 213.325 -0.212 40 0 BBABRP [NH3+][C@H]1CCC[C@@H]1[NH2+]CCN1CCOCC1 ZINC000218870074 388393046 /nfs/dbraw/zinc/39/30/46/388393046.db2.gz GDHYWTGUSCXMEB-QWRGUYRKSA-N 2 0 213.325 -0.212 40 0 BBABRP [NH3+][C@@H]1CCC[C@H]1[NH2+]CCN1CCOCC1 ZINC000218870143 398328906 /nfs/dbraw/zinc/32/89/06/398328906.db2.gz GDHYWTGUSCXMEB-GHMZBOCLSA-N 2 0 213.325 -0.212 40 0 BBABRP [NH3+][C@H]1CCC[C@H]1[NH2+]CCN1CCOCC1 ZINC000218870198 398328959 /nfs/dbraw/zinc/32/89/59/398328959.db2.gz GDHYWTGUSCXMEB-WDEREUQCSA-N 2 0 213.325 -0.212 40 0 BBABRP [NH3+]CC(=O)N1CCN(c2cc[nH+]cc2)CC1 ZINC000221663731 343792869 /nfs/dbraw/zinc/79/28/69/343792869.db2.gz SNFJRRJIMUZABD-UHFFFAOYSA-N 2 0 220.276 -0.311 40 0 BBABRP CN(C)C(=O)[C@@H](C[NH3+])C1CC[NH+](C)CC1 ZINC000242538997 387684611 /nfs/dbraw/zinc/68/46/11/387684611.db2.gz JKXLMDDMYKLKIE-JTQLQIEISA-N 2 0 213.325 -0.009 40 0 BBABRP CN(C)C(=O)[C@H](C[NH3+])C1CC[NH+](C)CC1 ZINC000242538999 387683174 /nfs/dbraw/zinc/68/31/74/387683174.db2.gz JKXLMDDMYKLKIE-SNVBAGLBSA-N 2 0 213.325 -0.009 40 0 BBABRP [NH3+][C@@H]1C[C@H](O)[C@H](O)[C@H]1N1CCc2ccccc2C1 ZINC000257207217 388697967 /nfs/dbraw/zinc/69/79/67/388697967.db2.gz BGVJHGSMVMWPIT-RFGFWPKPSA-N 2 0 248.326 -0.134 40 0 BBABRP [NH3+]C[C@@H]1C[C@H](O)[C@H](O)[C@H]1[NH+]1CCCCC1 ZINC000257218778 385752029 /nfs/dbraw/zinc/75/20/29/385752029.db2.gz DEJXZNWWOBRMQD-NAKRPEOUSA-N 2 0 214.309 -0.459 40 0 BBABRP C[NH2+]CC(=O)N1CC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000257244586 173327925 /nfs/dbraw/zinc/32/79/25/173327925.db2.gz ILYPLCMKICQJTD-GFCCVEGCSA-N 2 0 241.335 -0.735 40 0 BBABRP C[NH2+]CC(=O)N1CC[C@](O)(C[NH+]2CCCC2)C1 ZINC000257244587 173327468 /nfs/dbraw/zinc/32/74/68/173327468.db2.gz ILYPLCMKICQJTD-LBPRGKRZSA-N 2 0 241.335 -0.735 40 0 BBABRP [NH3+][C@@H]1CC[C@H](O)[C@@H]([NH+]2CCCCC2)[C@@H]1O ZINC000257292974 385760137 /nfs/dbraw/zinc/76/01/37/385760137.db2.gz QNQIJGHAIPPDPR-LMLFDSFASA-N 2 0 214.309 -0.316 40 0 BBABRP [NH3+]C[C@@H]1C[C@H](O)[C@H](O)[C@H]1[NH+]1CCCC1 ZINC000257329760 385765475 /nfs/dbraw/zinc/76/54/75/385765475.db2.gz XLKIKZFUKWMGNR-XKNYDFJKSA-N 2 0 200.282 -0.849 40 0 BBABRP [NH3+][C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O ZINC000257337255 385765615 /nfs/dbraw/zinc/76/56/15/385765615.db2.gz YSAYCOAKBBIGAC-OPRDCNLKSA-N 2 0 200.282 -0.441 40 0 BBABRP C[C@@H]([NH3+])C(=O)N1CC[NH+](C2CCOCC2)CC1 ZINC000261866493 135258354 /nfs/dbraw/zinc/25/83/54/135258354.db2.gz QFDRCMHGOJFBHY-SNVBAGLBSA-N 2 0 241.335 -0.343 40 0 BBABRP C[NH+](C)CCNC(=O)c1noc2c1C[NH2+]CC2 ZINC000306126335 535891386 /nfs/dbraw/zinc/89/13/86/535891386.db2.gz DSYYLVHWSNGWAF-UHFFFAOYSA-N 2 0 238.291 -0.388 40 0 BBABRP COCC[N@@H+]1CCO[C@@H]2C[NH2+]CC[C@@H]2C1 ZINC000306134375 174312287 /nfs/dbraw/zinc/31/22/87/174312287.db2.gz NLJHUIYEFMFNIN-GHMZBOCLSA-N 2 0 214.309 -0.057 40 0 BBABRP CN(C)C(=O)C[N@@H+]1CCO[C@@H]2C[NH2+]CC[C@@H]2C1 ZINC000306135066 172364927 /nfs/dbraw/zinc/36/49/27/172364927.db2.gz OGPDHIYFMUEMKN-GHMZBOCLSA-N 2 0 241.335 -0.615 40 0 BBABRP C[C@@H]1CN(C(=O)C2([NH3+])CC2)C[C@@]1(C)C[NH3+] ZINC000335397024 136092984 /nfs/dbraw/zinc/09/29/84/136092984.db2.gz RLVLORDAFRTKSY-PSASIEDQSA-N 2 0 211.309 -0.079 40 0 BBABRP C[C@H]([NH3+])C(=O)N1CC[NH+](C2CCOCC2)CC1 ZINC000353247077 343791373 /nfs/dbraw/zinc/79/13/73/343791373.db2.gz QFDRCMHGOJFBHY-JTQLQIEISA-N 2 0 241.335 -0.343 40 0 BBABRP [NH3+]CCC(=O)N1CC[NH+]([C@H]2CCSC2)CC1 ZINC000372102411 181366329 /nfs/dbraw/zinc/36/63/29/181366329.db2.gz OIVFNSDTVMQREF-JTQLQIEISA-N 2 0 243.376 -0.015 40 0 BBABRP [NH3+]CCC(=O)N1CC[NH+]([C@@H]2CCSC2)CC1 ZINC000372102417 181366407 /nfs/dbraw/zinc/36/64/07/181366407.db2.gz OIVFNSDTVMQREF-SNVBAGLBSA-N 2 0 243.376 -0.015 40 0 BBABRP CN1C(=O)[C@@H]2CC[N@H+](CCC[NH3+])C[C@@H]2C1=O ZINC000409425451 343819183 /nfs/dbraw/zinc/81/91/83/343819183.db2.gz FXNAXCQIQBKCJT-BDAKNGLRSA-N 2 0 225.292 -0.728 40 0 BBABRP CN1C(=O)[C@H]2CC[N@H+](CCC[NH3+])C[C@H]2C1=O ZINC000409425457 343819210 /nfs/dbraw/zinc/81/92/10/343819210.db2.gz FXNAXCQIQBKCJT-DTWKUNHWSA-N 2 0 225.292 -0.728 40 0 BBABRP CN1C(=O)[C@H]2C[N@@H+](CCC[NH3+])CC[C@@H]2C1=O ZINC000409425459 343819305 /nfs/dbraw/zinc/81/93/05/343819305.db2.gz FXNAXCQIQBKCJT-IUCAKERBSA-N 2 0 225.292 -0.728 40 0 BBABRP CN1C(=O)[C@@H]2CC[N@H+](CCC[NH3+])C[C@H]2C1=O ZINC000409425460 343819371 /nfs/dbraw/zinc/81/93/71/343819371.db2.gz FXNAXCQIQBKCJT-RKDXNWHRSA-N 2 0 225.292 -0.728 40 0 BBABRP [NH3+]CC(=O)N1CCC([NH+]2CCSCC2)CC1 ZINC000409426019 343821275 /nfs/dbraw/zinc/82/12/75/343821275.db2.gz HGCDMPJSKBFVGL-UHFFFAOYSA-N 2 0 243.376 -0.015 40 0 BBABRP C[NH+]1CCC(N2CCN(C(N)=[NH2+])CC2)CC1 ZINC000409427574 343801277 /nfs/dbraw/zinc/80/12/77/343801277.db2.gz JVDNCYFESPXRPS-UHFFFAOYSA-N 2 0 225.340 -0.408 40 0 BBABRP [NH3+]CCC(=O)N1CC[NH+](C2CCOCC2)CC1 ZINC000409427924 385327137 /nfs/dbraw/zinc/32/71/37/385327137.db2.gz LDDBUZQHKXDYJB-UHFFFAOYSA-N 2 0 241.335 -0.342 40 0 BBABRP COC1CN(c2cc(NCC[NH3+])nc(C)[nH+]2)C1 ZINC000409428233 343803155 /nfs/dbraw/zinc/80/31/55/343803155.db2.gz MHDSHPOUSXDQPI-UHFFFAOYSA-N 2 0 237.307 -0.009 40 0 BBABRP C[NH+](C)CCNc1cc(OCC[NH3+])ncn1 ZINC000409429072 343804580 /nfs/dbraw/zinc/80/45/80/343804580.db2.gz BHVRVVLYSVVKQG-UHFFFAOYSA-N 2 0 225.296 -0.212 40 0 BBABRP Cc1cc(NCC[NH3+])nc(N2CCC2)[nH+]1 ZINC000409429308 411646932 /nfs/dbraw/zinc/64/69/32/411646932.db2.gz QPETUSLZTPOSFU-UHFFFAOYSA-N 2 0 207.281 0.366 40 0 BBABRP CO[C@H]1CN(CC(=[NH2+])NO)C[C@H]1n1ccnc1 ZINC000409429583 343806156 /nfs/dbraw/zinc/80/61/56/343806156.db2.gz HQDCEKAODUYUDK-BDAKNGLRSA-N 2 0 239.279 -0.289 40 0 BBABRP CO[C@@H]1CN(CC(=[NH2+])NO)C[C@@H]1n1ccnc1 ZINC000409429588 343805992 /nfs/dbraw/zinc/80/59/92/343805992.db2.gz HQDCEKAODUYUDK-DTWKUNHWSA-N 2 0 239.279 -0.289 40 0 BBABRP CO[C@H]1CN(CC(=[NH2+])NO)C[C@@H]1n1ccnc1 ZINC000409429590 343806122 /nfs/dbraw/zinc/80/61/22/343806122.db2.gz HQDCEKAODUYUDK-IUCAKERBSA-N 2 0 239.279 -0.289 40 0 BBABRP CO[C@@H]1CN(CC(=[NH2+])NO)C[C@H]1n1ccnc1 ZINC000409429593 343806186 /nfs/dbraw/zinc/80/61/86/343806186.db2.gz HQDCEKAODUYUDK-RKDXNWHRSA-N 2 0 239.279 -0.289 40 0 BBABRP [NH3+]CCN1C[C@@]2(C[NH+]3CCC2CC3)OC1=O ZINC000409430450 343808278 /nfs/dbraw/zinc/80/82/78/343808278.db2.gz GRABATKBULPYDR-LLVKDONJSA-N 2 0 225.292 -0.138 40 0 BBABRP [NH3+]CCN1C[C@]2(C[NH+]3CCC2CC3)OC1=O ZINC000409430454 343808285 /nfs/dbraw/zinc/80/82/85/343808285.db2.gz GRABATKBULPYDR-NSHDSACASA-N 2 0 225.292 -0.138 40 0 BBABRP CCN1C(=O)[C@H]2C[N@H+](CCC[NH3+])C[C@H]2C1=O ZINC000409431515 343823357 /nfs/dbraw/zinc/82/33/57/343823357.db2.gz SNJPFDYSFWULQW-DTORHVGOSA-N 2 0 225.292 -0.728 40 0 BBABRP CCN1C(=O)[C@H]2C[NH+](CCC[NH3+])C[C@@H]2C1=O ZINC000409431516 343823556 /nfs/dbraw/zinc/82/35/56/343823556.db2.gz SNJPFDYSFWULQW-IUCAKERBSA-N 2 0 225.292 -0.728 40 0 BBABRP CCN1C(=O)[C@@H]2C[NH+](CCC[NH3+])C[C@H]2C1=O ZINC000409431517 343823380 /nfs/dbraw/zinc/82/33/80/343823380.db2.gz SNJPFDYSFWULQW-RKDXNWHRSA-N 2 0 225.292 -0.728 40 0 BBABRP O[C@H]1CN(C2CC[NH2+]CC2)C[C@H]1n1ccnc1 ZINC000409431716 343822290 /nfs/dbraw/zinc/82/22/90/343822290.db2.gz KCNVGLCSIWLOHG-NEPJUHHUSA-N 2 0 236.319 -0.147 40 0 BBABRP O[C@@H]1CN(C2CC[NH2+]CC2)C[C@@H]1n1ccnc1 ZINC000409431717 343822672 /nfs/dbraw/zinc/82/26/72/343822672.db2.gz KCNVGLCSIWLOHG-NWDGAFQWSA-N 2 0 236.319 -0.147 40 0 BBABRP O[C@H]1CN(C2CC[NH2+]CC2)C[C@@H]1n1ccnc1 ZINC000409431718 343822439 /nfs/dbraw/zinc/82/24/39/343822439.db2.gz KCNVGLCSIWLOHG-RYUDHWBXSA-N 2 0 236.319 -0.147 40 0 BBABRP O[C@@H]1CN(C2CC[NH2+]CC2)C[C@H]1n1ccnc1 ZINC000409431719 343822427 /nfs/dbraw/zinc/82/24/27/343822427.db2.gz KCNVGLCSIWLOHG-VXGBXAGGSA-N 2 0 236.319 -0.147 40 0 BBABRP [NH3+]CCC[N@@H+]1C[C@@H](O)[C@H](n2ccnc2)C1 ZINC000409432009 343824538 /nfs/dbraw/zinc/82/45/38/343824538.db2.gz KLQVJLFIXFCXTO-NXEZZACHSA-N 2 0 210.281 -0.551 40 0 BBABRP [NH3+]CCC[N@@H+]1C[C@H](O)[C@@H](n2ccnc2)C1 ZINC000409432012 343824546 /nfs/dbraw/zinc/82/45/46/343824546.db2.gz KLQVJLFIXFCXTO-UWVGGRQHSA-N 2 0 210.281 -0.551 40 0 BBABRP [NH3+]CCC[N@@H+]1C[C@@H](O)[C@@H](n2ccnc2)C1 ZINC000409432014 343824594 /nfs/dbraw/zinc/82/45/94/343824594.db2.gz KLQVJLFIXFCXTO-VHSXEESVSA-N 2 0 210.281 -0.551 40 0 BBABRP [NH3+]CCC[N@H+]1C[C@@H](n2ccnc2)[C@@H](O)C1 ZINC000409432015 343824405 /nfs/dbraw/zinc/82/44/05/343824405.db2.gz KLQVJLFIXFCXTO-ZJUUUORDSA-N 2 0 210.281 -0.551 40 0 BBABRP NC(=[NH2+])N1CC[NH+](C2CCOCC2)CC1 ZINC000409432723 343827673 /nfs/dbraw/zinc/82/76/73/343827673.db2.gz WEIMVOUXPHBYMM-UHFFFAOYSA-N 2 0 212.297 -0.324 40 0 BBABRP C[NH2+]CC(=O)N1CC[NH+](C2CCOCC2)CC1 ZINC000409433118 256601306 /nfs/dbraw/zinc/60/13/06/256601306.db2.gz XLAPSBSNHDGVGE-UHFFFAOYSA-N 2 0 241.335 -0.471 40 0 BBABRP CN1C(=O)[C@H]2C[N@@H+](C3CC[NH2+]CC3)C[C@H]2C1=O ZINC000409433492 343829279 /nfs/dbraw/zinc/82/92/79/343829279.db2.gz YLIOKMFFZHODLV-AOOOYVTPSA-N 2 0 237.303 -0.715 40 0 BBABRP CN1C(=O)[C@@H]2C[NH+](C3CC[NH2+]CC3)C[C@H]2C1=O ZINC000409433496 343829212 /nfs/dbraw/zinc/82/92/12/343829212.db2.gz YLIOKMFFZHODLV-NXEZZACHSA-N 2 0 237.303 -0.715 40 0 BBABRP CN1C(=O)[C@H]2C[NH+](C3CC[NH2+]CC3)C[C@@H]2C1=O ZINC000409433498 343829165 /nfs/dbraw/zinc/82/91/65/343829165.db2.gz YLIOKMFFZHODLV-UWVGGRQHSA-N 2 0 237.303 -0.715 40 0 BBABRP [NH2+]=C(CN1CCC([NH+]2CCOCC2)CC1)NO ZINC000409433587 343829268 /nfs/dbraw/zinc/82/92/68/343829268.db2.gz YNZVBAUMJPLBOU-UHFFFAOYSA-N 2 0 242.323 -0.261 40 0 BBABRP [NH3+]CCC[N@@H+]1CC[C@]2(C1)C[C@H](O)CCO2 ZINC000409433620 343829716 /nfs/dbraw/zinc/82/97/16/343829716.db2.gz MZOBOAODELMATO-GHMZBOCLSA-N 2 0 214.309 -0.049 40 0 BBABRP [NH3+]CCC[N@@H+]1CC[C@@]2(C1)C[C@H](O)CCO2 ZINC000409433623 343829687 /nfs/dbraw/zinc/82/96/87/343829687.db2.gz MZOBOAODELMATO-MNOVXSKESA-N 2 0 214.309 -0.049 40 0 BBABRP [NH3+]CCC[N@@H+]1CC[C@@]2(C1)C[C@@H](O)CCO2 ZINC000409433625 343829667 /nfs/dbraw/zinc/82/96/67/343829667.db2.gz MZOBOAODELMATO-QWRGUYRKSA-N 2 0 214.309 -0.049 40 0 BBABRP [NH3+]CCC[N@@H+]1CC[C@]2(C1)C[C@@H](O)CCO2 ZINC000409433626 343829867 /nfs/dbraw/zinc/82/98/67/343829867.db2.gz MZOBOAODELMATO-WDEREUQCSA-N 2 0 214.309 -0.049 40 0 BBABRP CO[C@H]1CN(C2CC[NH2+]CC2)C[C@@H]1O ZINC000409435536 343833826 /nfs/dbraw/zinc/83/38/26/343833826.db2.gz VIULZCSGEYZBMB-UWVGGRQHSA-N 2 0 200.282 -0.570 40 0 BBABRP [NH3+]CCC[N@@H+]1C[C@@H](O)[C@H](n2cccn2)C1 ZINC000409435587 343834194 /nfs/dbraw/zinc/83/41/94/343834194.db2.gz VOEHJSHRLLXHTI-NXEZZACHSA-N 2 0 210.281 -0.551 40 0 BBABRP [NH3+]CCC[N@@H+]1C[C@H](O)[C@@H](n2cccn2)C1 ZINC000409435588 343834416 /nfs/dbraw/zinc/83/44/16/343834416.db2.gz VOEHJSHRLLXHTI-UWVGGRQHSA-N 2 0 210.281 -0.551 40 0 BBABRP [NH3+]CCC[N@@H+]1C[C@@H](O)[C@@H](n2cccn2)C1 ZINC000409435589 350479087 /nfs/dbraw/zinc/47/90/87/350479087.db2.gz VOEHJSHRLLXHTI-VHSXEESVSA-N 2 0 210.281 -0.551 40 0 BBABRP [NH3+]CCC[N@H+]1C[C@@H](n2cccn2)[C@@H](O)C1 ZINC000409435590 343834480 /nfs/dbraw/zinc/83/44/80/343834480.db2.gz VOEHJSHRLLXHTI-ZJUUUORDSA-N 2 0 210.281 -0.551 40 0 BBABRP CO[C@H]1CN(C(=O)CC[NH3+])C[C@@H]1n1ccnc1 ZINC000409436162 343837529 /nfs/dbraw/zinc/83/75/29/343837529.db2.gz YJODMBOMRNXDLY-UWVGGRQHSA-N 2 0 238.291 -0.370 40 0 BBABRP CO[C@@H]1CN(C(=O)CC[NH3+])C[C@@H]1n1ccnc1 ZINC000409436163 343837293 /nfs/dbraw/zinc/83/72/93/343837293.db2.gz YJODMBOMRNXDLY-VHSXEESVSA-N 2 0 238.291 -0.370 40 0 BBABRP C[NH+](C)CC[C@@H](O)[C@@H](CCO)[NH+](C)C ZINC000521824654 388656441 /nfs/dbraw/zinc/65/64/41/388656441.db2.gz RJMRNAUYKFJWQV-NXEZZACHSA-N 2 0 204.314 -0.388 40 0 BBABRP C[NH+](C)CC[C@H](O)[C@H](CCO)[NH+](C)C ZINC000521824655 388657164 /nfs/dbraw/zinc/65/71/64/388657164.db2.gz RJMRNAUYKFJWQV-UWVGGRQHSA-N 2 0 204.314 -0.388 40 0 BBABRP C[NH+](C)CC[C@@H](O)[C@H](CCO)[NH+](C)C ZINC000521824656 259568708 /nfs/dbraw/zinc/56/87/08/259568708.db2.gz RJMRNAUYKFJWQV-VHSXEESVSA-N 2 0 204.314 -0.388 40 0 BBABRP C[NH+](C)CC[C@H](O)[C@@H](CCO)[NH+](C)C ZINC000521824657 259568593 /nfs/dbraw/zinc/56/85/93/259568593.db2.gz RJMRNAUYKFJWQV-ZJUUUORDSA-N 2 0 204.314 -0.388 40 0 BBABRP [NH3+][C@@H]1c2nc3ccccc3cc2[C@H]([NH3+])[C@@H](O)[C@H]1O ZINC000575624157 491098148 /nfs/dbraw/zinc/09/81/48/491098148.db2.gz ONHAATWQBQLHNR-YGNMPJRFSA-N 2 0 245.282 -0.030 40 0 BBABRP